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 1dqy_1_A DATA FIRST_RESID 0 DATA SEQUENCE MFSRPGLPVE YLQVPSASMG RDIKVQFQGG GPHAVYLLDG LRAQDDYNGW DATA SEQUENCE DINTPAFEEY YQSGLSVIMP VGGQSSFYTD WYQPSQSNGQ NYTYKWETFL DATA SEQUENCE TREMPAWLQA NKGVSPTGNA AVGLSMSGGS ALILAAYYPQ QFPYAASLSG DATA SEQUENCE FLNPSESWWP TLIGLAMNDS GGYNANSMWG PSSDPAWKRN DPMVQIPRLV DATA SEQUENCE ANNTRIWVYC GNGTPSDLGG DNIPAKFLEG LTLRTNQTFR DTYAADGGRN DATA SEQUENCE GVFNFPPNGT HSWPYWNEQL VAMKADIQHV LNG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.206 176.300 -0.156 0.000 1.140 0 M CA 0.000 55.198 55.300 -0.169 0.000 0.988 0 M CB 0.000 32.455 32.600 -0.242 0.000 1.302 1 F N -0.093 119.834 119.950 -0.038 0.000 2.765 1 F HA 0.130 4.657 4.527 -0.000 0.000 0.302 1 F C 1.860 177.686 175.800 0.044 0.000 1.111 1 F CA 0.331 58.332 58.000 0.001 0.000 1.359 1 F CB 0.375 39.383 39.000 0.014 0.000 1.097 1 F HN 0.629 nan 8.300 nan 0.000 0.577 2 S N 2.163 117.988 115.700 0.209 0.000 3.227 2 S HA 0.051 4.521 4.470 -0.000 0.000 0.249 2 S C 0.893 175.509 174.600 0.027 0.000 1.322 2 S CA -0.698 57.592 58.200 0.149 0.000 1.253 2 S CB -0.952 62.344 63.200 0.160 0.000 1.076 2 S HN 0.316 nan 8.310 nan 0.000 0.471 3 R N 0.295 120.798 120.500 0.006 0.000 2.873 3 R HA 0.172 4.512 4.340 -0.000 0.000 0.267 3 R C -2.622 173.645 176.300 -0.056 0.000 1.009 3 R CA -1.037 55.039 56.100 -0.039 0.000 1.152 3 R CB -1.324 28.948 30.300 -0.047 0.000 1.047 3 R HN 0.134 nan 8.270 nan 0.000 0.470 4 P HA -0.028 nan 4.420 nan 0.000 0.266 4 P C 0.511 177.758 177.300 -0.089 0.000 1.193 4 P CA 1.444 64.507 63.100 -0.060 0.000 0.770 4 P CB 0.621 32.294 31.700 -0.045 0.000 0.836 5 G N 1.358 110.093 108.800 -0.107 0.000 2.349 5 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.213 5 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.213 5 G C -0.161 174.576 174.900 -0.272 0.000 1.044 5 G CA -0.468 44.540 45.100 -0.153 0.000 0.633 5 G HN 0.475 nan 8.290 nan 0.000 0.506 6 L N 3.282 124.331 121.223 -0.291 0.000 2.360 6 L HA 0.346 4.686 4.340 -0.000 0.000 0.276 6 L C -1.320 175.387 176.870 -0.271 0.000 1.121 6 L CA -1.446 53.157 54.840 -0.394 0.000 0.845 6 L CB 0.947 42.825 42.059 -0.302 0.000 1.143 6 L HN 0.100 nan 8.230 nan 0.000 0.452 7 P HA 0.052 nan 4.420 nan 0.000 0.225 7 P C -0.330 176.841 177.300 -0.216 0.000 1.768 7 P CA -0.047 62.970 63.100 -0.138 0.000 0.943 7 P CB -0.066 31.612 31.700 -0.036 0.000 1.936 8 V N 1.549 121.273 119.914 -0.317 0.000 2.432 8 V HA 0.126 4.245 4.120 -0.000 0.000 0.271 8 V C 0.849 176.755 176.094 -0.312 0.000 1.046 8 V CA -0.101 61.894 62.300 -0.509 0.000 0.945 8 V CB 0.827 32.186 31.823 -0.773 0.000 0.992 8 V HN 0.278 nan 8.190 nan 0.000 0.471 9 E N 3.644 123.691 120.200 -0.256 0.000 2.222 9 E HA 0.492 4.842 4.350 -0.000 0.000 0.267 9 E C -1.644 174.793 176.600 -0.272 0.000 0.963 9 E CA -0.720 55.630 56.400 -0.083 0.000 0.837 9 E CB 1.959 31.721 29.700 0.102 0.000 1.183 9 E HN 0.614 nan 8.360 nan 0.000 0.403 10 Y N 1.302 121.647 120.300 0.075 0.000 2.388 10 Y HA 0.300 4.850 4.550 -0.000 0.000 0.328 10 Y C -0.326 175.591 175.900 0.029 0.000 0.963 10 Y CA -0.589 57.550 58.100 0.066 0.000 1.240 10 Y CB 0.648 39.144 38.460 0.060 0.000 1.118 10 Y HN 0.176 nan 8.280 nan 0.000 0.484 11 L N 3.675 124.931 121.223 0.056 0.000 2.334 11 L HA 0.504 4.844 4.340 -0.000 0.000 0.275 11 L C -0.313 176.470 176.870 -0.146 0.000 1.036 11 L CA -1.111 53.683 54.840 -0.076 0.000 0.807 11 L CB 1.167 43.068 42.059 -0.263 0.000 1.231 11 L HN 0.367 nan 8.230 nan 0.000 0.438 12 Q N 2.888 122.578 119.800 -0.182 0.000 2.400 12 Q HA 0.364 4.704 4.340 -0.000 0.000 0.255 12 Q C -0.981 174.800 176.000 -0.365 0.000 1.008 12 Q CA -0.373 55.323 55.803 -0.178 0.000 0.841 12 Q CB 2.114 30.811 28.738 -0.068 0.000 1.220 12 Q HN 0.349 nan 8.270 nan 0.000 0.474 13 V N 5.336 124.990 119.914 -0.432 0.000 2.328 13 V HA 0.289 4.409 4.120 -0.000 0.000 0.278 13 V C -2.180 173.796 176.094 -0.197 0.000 1.021 13 V CA -2.028 59.914 62.300 -0.596 0.000 0.838 13 V CB 1.386 32.876 31.823 -0.555 0.000 0.999 13 V HN 0.492 nan 8.190 nan 0.000 0.447 14 P HA 0.076 nan 4.420 nan 0.000 0.265 14 P C -0.326 176.997 177.300 0.039 0.000 1.193 14 P CA 0.322 63.411 63.100 -0.019 0.000 0.765 14 P CB 0.592 32.324 31.700 0.054 0.000 0.823 15 S N 2.573 118.251 115.700 -0.036 0.000 2.601 15 S HA 0.500 4.970 4.470 -0.000 0.000 0.312 15 S C 1.172 175.757 174.600 -0.024 0.000 1.107 15 S CA -0.317 57.882 58.200 -0.002 0.000 1.129 15 S CB -0.014 63.065 63.200 -0.201 0.000 0.982 15 S HN 0.384 nan 8.310 nan 0.000 0.469 16 A N 3.909 126.745 122.820 0.026 0.000 1.933 16 A HA -0.047 4.272 4.320 -0.000 0.000 0.218 16 A C 2.339 179.933 177.584 0.017 0.000 1.175 16 A CA 2.041 54.089 52.037 0.018 0.000 0.628 16 A CB -1.067 17.956 19.000 0.038 0.000 0.814 16 A HN 1.194 nan 8.150 nan 0.000 0.444 17 S N -0.626 115.094 115.700 0.033 0.000 2.402 17 S HA -0.069 4.401 4.470 -0.000 0.000 0.229 17 S C 1.736 176.361 174.600 0.042 0.000 1.021 17 S CA 1.617 59.847 58.200 0.050 0.000 0.974 17 S CB -0.426 62.819 63.200 0.076 0.000 0.800 17 S HN 0.506 nan 8.310 nan 0.000 0.484 18 M N 0.687 120.275 119.600 -0.020 0.000 2.428 18 M HA 0.290 4.770 4.480 -0.000 0.000 0.239 18 M C 1.356 177.554 176.300 -0.169 0.000 1.121 18 M CA 0.427 55.703 55.300 -0.041 0.000 1.019 18 M CB 0.253 32.770 32.600 -0.137 0.000 1.485 18 M HN 0.558 nan 8.290 nan 0.000 0.484 19 G N 3.293 112.021 108.800 -0.120 0.000 2.249 19 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.273 19 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.273 19 G C -0.023 174.754 174.900 -0.205 0.000 1.036 19 G CA 0.839 45.862 45.100 -0.127 0.000 0.824 19 G HN 0.614 nan 8.290 nan 0.000 0.504 20 R N -1.865 118.483 120.500 -0.254 0.000 2.733 20 R HA 0.622 4.962 4.340 -0.000 0.000 0.272 20 R C -1.780 174.373 176.300 -0.245 0.000 1.029 20 R CA -1.181 54.756 56.100 -0.271 0.000 0.888 20 R CB 0.802 30.857 30.300 -0.409 0.000 1.251 20 R HN -0.043 nan 8.270 nan 0.000 0.464 21 D N 1.319 121.597 120.400 -0.205 0.000 2.256 21 D HA 0.314 4.954 4.640 -0.000 0.000 0.250 21 D C -0.109 176.042 176.300 -0.248 0.000 1.093 21 D CA -0.130 53.756 54.000 -0.191 0.000 0.882 21 D CB 1.197 41.921 40.800 -0.126 0.000 1.185 21 D HN 0.279 nan 8.370 nan 0.000 0.437 22 I N 1.737 122.114 120.570 -0.322 0.000 2.339 22 I HA 0.158 4.328 4.170 -0.000 0.000 0.290 22 I C 0.711 176.724 176.117 -0.173 0.000 0.994 22 I CA -0.711 60.361 61.300 -0.380 0.000 1.191 22 I CB 1.073 38.465 38.000 -1.013 0.000 1.343 22 I HN 0.139 nan 8.210 nan 0.000 0.458 23 K N 5.465 125.824 120.400 -0.068 0.000 2.350 23 K HA 0.478 4.798 4.320 -0.000 0.000 0.279 23 K C -1.209 175.434 176.600 0.071 0.000 1.027 23 K CA -0.190 56.098 56.287 0.001 0.000 0.969 23 K CB 0.881 33.400 32.500 0.030 0.000 0.954 23 K HN 0.424 nan 8.250 nan 0.000 0.474 24 V N 4.756 124.703 119.914 0.056 0.000 2.569 24 V HA 0.157 4.277 4.120 -0.000 0.000 0.301 24 V C -0.846 175.299 176.094 0.086 0.000 1.044 24 V CA -0.887 61.471 62.300 0.097 0.000 0.874 24 V CB 1.746 33.594 31.823 0.043 0.000 1.002 24 V HN 0.822 nan 8.190 nan 0.000 0.424 25 Q N 3.780 123.658 119.800 0.130 0.000 2.279 25 Q HA 0.551 4.891 4.340 -0.000 0.000 0.256 25 Q C -1.264 174.856 176.000 0.200 0.000 0.937 25 Q CA -0.129 55.700 55.803 0.045 0.000 0.933 25 Q CB 1.842 30.704 28.738 0.207 0.000 1.189 25 Q HN 0.637 nan 8.270 nan 0.000 0.417 26 F N 2.051 121.915 119.950 -0.144 0.000 2.556 26 F HA 0.295 4.822 4.527 -0.000 0.000 0.314 26 F C -1.111 174.564 175.800 -0.208 0.000 1.106 26 F CA -0.583 57.369 58.000 -0.080 0.000 0.911 26 F CB 1.871 40.839 39.000 -0.053 0.000 1.190 26 F HN 0.375 nan 8.300 nan 0.000 0.448 27 Q N 4.354 123.558 119.800 -0.993 0.000 2.337 27 Q HA 0.482 4.821 4.340 -0.000 0.000 0.264 27 Q C -0.590 174.829 176.000 -0.968 0.000 1.007 27 Q CA -0.788 54.550 55.803 -0.775 0.000 0.727 27 Q CB 1.591 30.053 28.738 -0.460 0.000 1.256 27 Q HN 1.005 nan 8.270 nan 0.000 0.467 28 G N 0.890 109.267 108.800 -0.705 0.000 2.442 28 G HA2 0.474 4.434 3.960 -0.000 0.000 0.249 28 G HA3 0.474 4.434 3.960 -0.000 0.000 0.249 28 G C 0.464 175.286 174.900 -0.131 0.000 1.263 28 G CA 0.223 45.140 45.100 -0.306 0.000 0.846 28 G HN 0.749 nan 8.290 nan 0.000 0.555 29 G N -0.328 108.425 108.800 -0.079 0.000 4.731 29 G HA2 0.606 4.565 3.960 -0.000 0.000 0.224 29 G HA3 0.606 4.565 3.960 -0.000 0.000 0.224 29 G C 0.190 175.063 174.900 -0.045 0.000 0.955 29 G CA 0.697 45.759 45.100 -0.064 0.000 0.809 29 G HN 1.802 nan 8.290 nan 0.000 0.307 30 G N -0.097 108.692 108.800 -0.018 0.000 2.350 30 G HA2 0.463 4.423 3.960 -0.000 0.000 0.305 30 G HA3 0.463 4.423 3.960 -0.000 0.000 0.305 30 G C -2.191 172.689 174.900 -0.034 0.000 1.479 30 G CA 0.157 45.239 45.100 -0.029 0.000 0.949 30 G HN -0.027 nan 8.290 nan 0.000 0.651 31 P HA -0.027 nan 4.420 nan 0.000 0.221 31 P C 0.099 177.234 177.300 -0.274 0.000 1.150 31 P CA 0.973 63.932 63.100 -0.234 0.000 0.800 31 P CB 0.082 31.554 31.700 -0.379 0.000 0.787 32 H N 0.205 119.303 119.070 0.047 0.000 2.479 32 H HA 0.650 5.206 4.556 -0.000 0.000 0.335 32 H C 0.046 175.420 175.328 0.077 0.000 1.142 32 H CA -0.735 55.348 56.048 0.058 0.000 1.234 32 H CB 1.812 31.593 29.762 0.031 0.000 1.503 32 H HN 0.067 nan 8.280 nan 0.000 0.510 33 A N 2.033 125.008 122.820 0.258 0.000 2.469 33 A HA 0.569 4.889 4.320 -0.000 0.000 0.299 33 A C -0.890 176.827 177.584 0.221 0.000 1.098 33 A CA -0.677 51.479 52.037 0.199 0.000 0.737 33 A CB 1.404 20.525 19.000 0.202 0.000 1.312 33 A HN 0.398 nan 8.150 nan 0.000 0.414 34 V N 1.687 121.641 119.914 0.068 0.000 2.347 34 V HA 0.276 4.396 4.120 -0.000 0.000 0.280 34 V C -1.291 174.816 176.094 0.021 0.000 1.021 34 V CA -0.305 61.975 62.300 -0.033 0.000 0.847 34 V CB 0.521 32.122 31.823 -0.369 0.000 0.990 34 V HN 0.673 nan 8.190 nan 0.000 0.444 35 Y N 5.344 125.569 120.300 -0.124 0.000 2.452 35 Y HA 0.418 4.968 4.550 -0.000 0.000 0.348 35 Y C 0.318 176.037 175.900 -0.301 0.000 0.985 35 Y CA -0.859 57.165 58.100 -0.127 0.000 1.214 35 Y CB 0.721 39.164 38.460 -0.028 0.000 1.136 35 Y HN 0.448 nan 8.280 nan 0.000 0.523 36 L N 6.061 127.128 121.223 -0.260 0.000 2.270 36 L HA 0.337 4.677 4.340 -0.000 0.000 0.286 36 L C -0.420 176.348 176.870 -0.170 0.000 1.059 36 L CA -0.247 54.308 54.840 -0.475 0.000 0.839 36 L CB 0.265 41.788 42.059 -0.893 0.000 1.221 36 L HN 0.445 nan 8.230 nan 0.000 0.431 37 L N 2.380 123.536 121.223 -0.113 0.000 2.350 37 L HA 0.321 4.661 4.340 -0.000 0.000 0.275 37 L C 0.401 177.401 176.870 0.217 0.000 1.099 37 L CA -0.404 54.334 54.840 -0.171 0.000 0.808 37 L CB 0.999 42.752 42.059 -0.510 0.000 1.149 37 L HN 0.498 nan 8.230 nan 0.000 0.442 38 D N 0.802 121.355 120.400 0.254 0.000 2.433 38 D HA 0.332 4.972 4.640 -0.000 0.000 0.255 38 D C 0.139 176.478 176.300 0.064 0.000 1.226 38 D CA -0.055 54.079 54.000 0.224 0.000 1.015 38 D CB 1.621 42.529 40.800 0.180 0.000 1.091 38 D HN 0.574 nan 8.370 nan 0.000 0.527 39 G N -0.270 108.517 108.800 -0.022 0.000 2.537 39 G HA2 0.228 4.188 3.960 -0.000 0.000 0.297 39 G HA3 0.228 4.188 3.960 -0.000 0.000 0.297 39 G C 0.883 175.677 174.900 -0.177 0.000 1.310 39 G CA -0.446 44.554 45.100 -0.166 0.000 1.027 39 G HN 0.464 nan 8.290 nan 0.000 0.505 40 L N -0.621 120.490 121.223 -0.188 0.000 2.051 40 L HA -0.074 4.265 4.340 -0.000 0.000 0.214 40 L C 2.427 179.232 176.870 -0.107 0.000 1.076 40 L CA 1.730 56.465 54.840 -0.174 0.000 0.758 40 L CB -0.136 41.898 42.059 -0.043 0.000 0.890 40 L HN 0.493 nan 8.230 nan 0.000 0.433 41 R N -0.019 120.468 120.500 -0.023 0.000 2.568 41 R HA 0.365 4.705 4.340 -0.000 0.000 0.288 41 R C 0.455 176.761 176.300 0.009 0.000 1.077 41 R CA 0.229 56.340 56.100 0.018 0.000 1.102 41 R CB -0.327 30.018 30.300 0.075 0.000 1.278 41 R HN 0.353 nan 8.270 nan 0.000 0.560 42 A N 1.634 124.421 122.820 -0.055 0.000 2.591 42 A HA -0.108 4.212 4.320 -0.000 0.000 0.244 42 A C 0.227 177.803 177.584 -0.013 0.000 1.031 42 A CA 0.544 52.553 52.037 -0.047 0.000 0.767 42 A CB 0.130 19.030 19.000 -0.168 0.000 0.942 42 A HN 0.391 nan 8.150 nan 0.000 0.514 43 Q N 0.681 120.501 119.800 0.033 0.000 2.212 43 Q HA 0.225 4.565 4.340 -0.000 0.000 0.238 43 Q C -0.279 175.745 176.000 0.041 0.000 0.955 43 Q CA -0.725 55.106 55.803 0.047 0.000 0.906 43 Q CB 0.848 29.627 28.738 0.069 0.000 1.215 43 Q HN 0.736 nan 8.270 nan 0.000 0.478 44 D N 0.233 120.652 120.400 0.030 0.000 2.339 44 D HA -0.064 4.576 4.640 -0.000 0.000 0.217 44 D C 0.366 176.634 176.300 -0.053 0.000 1.050 44 D CA 0.511 54.521 54.000 0.017 0.000 0.856 44 D CB 0.302 41.119 40.800 0.028 0.000 0.922 44 D HN 0.503 nan 8.370 nan 0.000 0.518 45 D N -1.019 119.315 120.400 -0.109 0.000 2.566 45 D HA -0.073 4.567 4.640 -0.000 0.000 0.253 45 D C 0.145 176.092 176.300 -0.588 0.000 0.992 45 D CA 0.570 54.342 54.000 -0.381 0.000 0.940 45 D CB -0.087 40.474 40.800 -0.397 0.000 1.095 45 D HN 0.092 nan 8.370 nan 0.000 0.480 46 Y N -0.213 120.154 120.300 0.113 0.000 2.553 46 Y HA 0.322 4.872 4.550 -0.000 0.000 0.347 46 Y C 0.144 176.108 175.900 0.108 0.000 1.019 46 Y CA -1.430 56.760 58.100 0.149 0.000 1.032 46 Y CB 1.188 39.735 38.460 0.144 0.000 1.284 46 Y HN -0.154 nan 8.280 nan 0.000 0.466 47 N N 0.675 119.551 118.700 0.293 0.000 2.518 47 N HA 0.037 4.776 4.740 -0.000 0.000 0.266 47 N C 1.125 176.694 175.510 0.098 0.000 1.196 47 N CA 0.852 54.017 53.050 0.192 0.000 0.947 47 N CB 1.784 40.395 38.487 0.205 0.000 1.098 47 N HN 1.019 nan 8.380 nan 0.000 0.450 48 G N 2.408 111.215 108.800 0.011 0.000 2.475 48 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.220 48 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.220 48 G C 1.125 175.585 174.900 -0.733 0.000 1.125 48 G CA 0.367 45.279 45.100 -0.314 0.000 0.755 48 G HN 0.764 nan 8.290 nan 0.000 0.565 49 W N 0.317 121.416 121.300 -0.334 0.000 2.363 49 W HA 0.056 4.715 4.660 -0.000 0.000 0.296 49 W C 2.255 178.561 176.519 -0.355 0.000 1.212 49 W CA 0.923 58.069 57.345 -0.331 0.000 1.260 49 W CB -0.004 29.332 29.460 -0.207 0.000 1.131 49 W HN 0.173 nan 8.180 nan 0.000 0.530 50 D N -0.086 120.310 120.400 -0.007 0.000 2.194 50 D HA -0.109 4.531 4.640 -0.000 0.000 0.204 50 D C 1.922 178.279 176.300 0.095 0.000 0.964 50 D CA 1.131 55.168 54.000 0.061 0.000 0.846 50 D CB -0.221 40.701 40.800 0.204 0.000 0.962 50 D HN 0.076 nan 8.370 nan 0.000 0.490 51 I N 0.328 120.875 120.570 -0.037 0.000 2.252 51 I HA -0.173 3.997 4.170 -0.000 0.000 0.245 51 I C 1.556 177.676 176.117 0.005 0.000 1.102 51 I CA 0.864 62.140 61.300 -0.041 0.000 1.385 51 I CB -0.129 37.798 38.000 -0.123 0.000 1.064 51 I HN 0.036 nan 8.210 nan 0.000 0.414 52 N N -0.192 118.283 118.700 -0.375 0.000 2.220 52 N HA 0.056 4.795 4.740 -0.000 0.000 0.195 52 N C 0.485 175.590 175.510 -0.675 0.000 1.123 52 N CA 0.517 53.286 53.050 -0.469 0.000 0.874 52 N CB 0.881 38.661 38.487 -1.178 0.000 0.995 52 N HN 0.400 nan 8.380 nan 0.000 0.498 53 T N -2.202 111.843 114.554 -0.849 0.000 2.864 53 T HA 0.375 4.725 4.350 -0.000 0.000 0.299 53 T C -2.976 171.181 174.700 -0.906 0.000 1.166 53 T CA -1.549 59.984 62.100 -0.945 0.000 1.007 53 T CB 3.109 71.879 68.868 -0.163 0.000 1.219 53 T HN -0.245 nan 8.240 nan 0.000 0.506 54 P HA 0.320 nan 4.420 nan 0.000 0.236 54 P C 1.171 178.481 177.300 0.018 0.000 1.749 54 P CA -0.261 62.793 63.100 -0.076 0.000 0.994 54 P CB -0.338 31.395 31.700 0.056 0.000 1.599 55 A N 0.402 123.196 122.820 -0.044 0.000 1.884 55 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 55 A C 1.916 179.493 177.584 -0.010 0.000 1.197 55 A CA 1.560 53.548 52.037 -0.082 0.000 0.637 55 A CB -1.814 17.018 19.000 -0.280 0.000 0.827 55 A HN 0.193 nan 8.150 nan 0.000 0.450 56 F N -0.552 119.409 119.950 0.017 0.000 2.095 56 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 56 F C 2.554 178.402 175.800 0.081 0.000 1.104 56 F CA 1.685 59.695 58.000 0.015 0.000 1.232 56 F CB -0.180 38.808 39.000 -0.020 0.000 0.987 56 F HN 0.389 nan 8.300 nan 0.000 0.475 57 E N 0.597 120.959 120.200 0.271 0.000 2.077 57 E HA -0.245 4.104 4.350 -0.000 0.000 0.193 57 E C 1.879 178.594 176.600 0.191 0.000 0.989 57 E CA 1.493 58.004 56.400 0.185 0.000 0.800 57 E CB -0.094 29.686 29.700 0.132 0.000 0.746 57 E HN 0.485 nan 8.360 nan 0.000 0.452 58 E N -0.912 119.388 120.200 0.166 0.000 2.204 58 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 58 E C 1.069 177.680 176.600 0.019 0.000 0.990 58 E CA 0.909 57.366 56.400 0.096 0.000 0.821 58 E CB 0.040 29.806 29.700 0.110 0.000 0.750 58 E HN 0.382 nan 8.360 nan 0.000 0.477 59 Y N -1.351 118.959 120.300 0.016 0.000 2.458 59 Y HA 0.102 4.652 4.550 -0.000 0.000 0.256 59 Y C -0.027 175.898 175.900 0.041 0.000 1.159 59 Y CA -0.661 57.430 58.100 -0.015 0.000 1.261 59 Y CB 0.035 38.453 38.460 -0.070 0.000 1.119 59 Y HN 0.019 nan 8.280 nan 0.000 0.524 60 Y N 2.238 122.579 120.300 0.067 0.000 2.544 60 Y HA 0.040 4.590 4.550 -0.000 0.000 0.330 60 Y C 0.866 176.752 175.900 -0.025 0.000 1.136 60 Y CA -0.008 58.104 58.100 0.019 0.000 1.417 60 Y CB 0.187 38.658 38.460 0.018 0.000 1.229 60 Y HN 0.350 nan 8.280 nan 0.000 0.532 61 Q N 2.053 121.516 119.800 -0.562 0.000 2.489 61 Q HA -0.265 4.075 4.340 -0.000 0.000 0.259 61 Q C 1.089 176.940 176.000 -0.249 0.000 0.934 61 Q CA 0.823 56.337 55.803 -0.481 0.000 1.131 61 Q CB -1.804 26.597 28.738 -0.561 0.000 1.472 61 Q HN 0.838 nan 8.270 nan 0.000 0.560 62 S N -1.904 113.689 115.700 -0.178 0.000 2.558 62 S HA 0.317 4.787 4.470 -0.000 0.000 0.217 62 S C 1.470 175.996 174.600 -0.124 0.000 0.975 62 S CA 0.734 58.833 58.200 -0.169 0.000 0.912 62 S CB 0.908 63.986 63.200 -0.204 0.000 0.776 62 S HN 1.073 nan 8.310 nan 0.000 0.526 63 G N 0.528 109.265 108.800 -0.105 0.000 2.176 63 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.253 63 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.253 63 G C -0.209 174.675 174.900 -0.026 0.000 0.979 63 G CA 0.256 45.312 45.100 -0.073 0.000 0.641 63 G HN 0.537 nan 8.290 nan 0.000 0.530 64 L N 0.869 122.090 121.223 -0.004 0.000 2.381 64 L HA 0.695 5.035 4.340 -0.000 0.000 0.268 64 L C 0.448 177.329 176.870 0.019 0.000 0.997 64 L CA -0.964 53.902 54.840 0.043 0.000 0.818 64 L CB 2.183 44.300 42.059 0.095 0.000 1.310 64 L HN 0.079 nan 8.230 nan 0.000 0.416 65 S N 0.791 116.493 115.700 0.003 0.000 2.617 65 S HA 0.589 5.059 4.470 -0.000 0.000 0.269 65 S C -0.374 174.163 174.600 -0.106 0.000 1.292 65 S CA -0.551 57.587 58.200 -0.103 0.000 1.010 65 S CB 1.755 64.926 63.200 -0.047 0.000 0.944 65 S HN 0.291 nan 8.310 nan 0.000 0.536 66 V N 2.789 122.578 119.914 -0.209 0.000 2.487 66 V HA 0.484 4.603 4.120 -0.000 0.000 0.298 66 V C -0.649 175.397 176.094 -0.079 0.000 1.028 66 V CA -0.481 61.741 62.300 -0.131 0.000 0.860 66 V CB 1.323 33.136 31.823 -0.017 0.000 0.991 66 V HN 0.702 nan 8.190 nan 0.000 0.427 67 I N 5.475 125.992 120.570 -0.088 0.000 2.389 67 I HA 0.494 4.664 4.170 -0.000 0.000 0.288 67 I C -0.309 175.766 176.117 -0.070 0.000 0.999 67 I CA -0.269 61.017 61.300 -0.024 0.000 1.129 67 I CB 1.670 39.516 38.000 -0.257 0.000 1.288 67 I HN 0.436 nan 8.210 nan 0.000 0.444 68 M N 8.683 128.316 119.600 0.056 0.000 2.016 68 M HA 0.340 4.819 4.480 -0.000 0.000 0.315 68 M C -2.575 173.816 176.300 0.152 0.000 0.930 68 M CA -1.677 53.655 55.300 0.053 0.000 0.899 68 M CB 1.521 34.153 32.600 0.053 0.000 1.401 68 M HN 0.153 nan 8.290 nan 0.000 0.386 69 P HA 0.172 nan 4.420 nan 0.000 0.271 69 P C -0.749 176.727 177.300 0.294 0.000 1.218 69 P CA -0.237 63.063 63.100 0.333 0.000 0.780 69 P CB 1.280 33.316 31.700 0.560 0.000 0.901 70 V N 2.253 122.346 119.914 0.298 0.000 2.459 70 V HA 0.725 4.845 4.120 -0.000 0.000 0.295 70 V C 0.854 177.085 176.094 0.229 0.000 1.029 70 V CA 0.677 63.105 62.300 0.213 0.000 0.874 70 V CB 0.504 32.420 31.823 0.155 0.000 0.985 70 V HN 1.142 nan 8.190 nan 0.000 0.438 71 G N 3.128 111.989 108.800 0.101 0.000 2.500 71 G HA2 0.441 4.401 3.960 -0.000 0.000 0.209 71 G HA3 0.441 4.401 3.960 -0.000 0.000 0.209 71 G C 0.496 175.238 174.900 -0.264 0.000 1.283 71 G CA -0.250 44.889 45.100 0.064 0.000 0.960 71 G HN 2.179 nan 8.290 nan 0.000 0.528 72 G N -1.041 107.620 108.800 -0.230 0.000 2.171 72 G HA2 0.055 4.015 3.960 -0.000 0.000 0.238 72 G HA3 0.055 4.015 3.960 -0.000 0.000 0.238 72 G C 0.432 174.829 174.900 -0.838 0.000 1.039 72 G CA 1.463 46.003 45.100 -0.932 0.000 0.759 72 G HN 1.623 nan 8.290 nan 0.000 0.501 73 Q N -0.005 119.563 119.800 -0.387 0.000 2.308 73 Q HA 0.326 4.666 4.340 -0.000 0.000 0.313 73 Q C 1.318 176.964 176.000 -0.590 0.000 1.075 73 Q CA 0.993 56.582 55.803 -0.357 0.000 0.995 73 Q CB -0.020 28.657 28.738 -0.103 0.000 1.107 73 Q HN 0.955 nan 8.270 nan 0.000 0.380 74 S N 1.313 116.752 115.700 -0.436 0.000 3.402 74 S HA -0.247 4.223 4.470 -0.000 0.000 0.329 74 S C 0.865 175.376 174.600 -0.148 0.000 1.194 74 S CA 1.027 59.072 58.200 -0.260 0.000 0.951 74 S CB -1.670 61.475 63.200 -0.091 0.000 0.975 74 S HN 0.918 nan 8.310 nan 0.000 0.574 75 S N -0.141 115.230 115.700 -0.548 0.000 2.496 75 S HA 0.181 4.651 4.470 -0.000 0.000 0.224 75 S C 0.841 175.413 174.600 -0.046 0.000 0.996 75 S CA 0.610 58.516 58.200 -0.491 0.000 0.927 75 S CB -0.620 61.615 63.200 -1.607 0.000 0.774 75 S HN 0.686 nan 8.310 nan 0.000 0.524 76 F N 0.035 119.741 119.950 -0.406 0.000 3.048 76 F HA -0.284 4.243 4.527 -0.000 0.000 0.287 76 F C 0.123 175.905 175.800 -0.029 0.000 0.796 76 F CA 0.599 58.479 58.000 -0.199 0.000 1.111 76 F CB -2.698 36.166 39.000 -0.228 0.000 1.320 76 F HN 0.312 nan 8.300 nan 0.000 0.430 77 Y N -1.368 118.881 120.300 -0.083 0.000 3.054 77 Y HA -0.313 4.237 4.550 -0.000 0.000 0.210 77 Y C 0.933 176.993 175.900 0.267 0.000 1.212 77 Y CA 1.160 59.279 58.100 0.032 0.000 1.118 77 Y CB -1.515 36.939 38.460 -0.009 0.000 1.292 77 Y HN 0.388 nan 8.280 nan 0.000 0.533 78 T N -0.941 113.871 114.554 0.429 0.000 2.888 78 T HA 0.480 4.830 4.350 -0.000 0.000 0.288 78 T C -0.757 174.253 174.700 0.517 0.000 1.063 78 T CA -0.849 61.529 62.100 0.464 0.000 1.010 78 T CB 1.329 70.523 68.868 0.543 0.000 1.214 78 T HN 0.029 nan 8.240 nan 0.000 0.533 79 D N 1.650 122.294 120.400 0.407 0.000 2.280 79 D HA 0.357 4.997 4.640 -0.000 0.000 0.243 79 D C -0.736 175.792 176.300 0.381 0.000 1.129 79 D CA -0.056 54.170 54.000 0.377 0.000 0.848 79 D CB 0.375 41.311 40.800 0.226 0.000 1.107 79 D HN 0.322 nan 8.370 nan 0.000 0.471 80 W N 1.787 123.155 121.300 0.115 0.000 2.215 80 W HA 0.141 4.801 4.660 -0.000 0.000 0.342 80 W C 1.158 177.718 176.519 0.070 0.000 1.237 80 W CA -0.549 56.831 57.345 0.059 0.000 1.283 80 W CB -0.017 29.517 29.460 0.123 0.000 1.131 80 W HN 0.493 nan 8.180 nan 0.000 0.606 81 Y N 0.360 120.843 120.300 0.305 0.000 2.314 81 Y HA -0.094 4.456 4.550 -0.000 0.000 0.293 81 Y C 1.040 177.066 175.900 0.210 0.000 1.129 81 Y CA 1.399 59.626 58.100 0.211 0.000 1.201 81 Y CB 0.005 38.554 38.460 0.148 0.000 0.999 81 Y HN 0.364 nan 8.280 nan 0.000 0.541 82 Q N -2.265 117.790 119.800 0.425 0.000 2.738 82 Q HA 0.419 4.759 4.340 -0.000 0.000 0.301 82 Q C -3.188 172.957 176.000 0.241 0.000 0.901 82 Q CA -2.470 53.499 55.803 0.276 0.000 0.756 82 Q CB 1.940 30.805 28.738 0.212 0.000 1.463 82 Q HN -0.288 nan 8.270 nan 0.000 0.432 83 P HA -0.023 nan 4.420 nan 0.000 0.266 83 P C -0.498 176.812 177.300 0.017 0.000 1.195 83 P CA 0.133 63.188 63.100 -0.076 0.000 0.768 83 P CB 0.788 32.431 31.700 -0.095 0.000 0.838 84 S N 3.152 118.809 115.700 -0.072 0.000 2.629 84 S HA -0.046 4.424 4.470 -0.000 0.000 0.302 84 S C 0.156 174.765 174.600 0.016 0.000 1.244 84 S CA -0.240 58.027 58.200 0.111 0.000 1.098 84 S CB -0.634 62.554 63.200 -0.020 0.000 0.858 84 S HN 0.168 nan 8.310 nan 0.000 0.502 85 Q N 3.584 123.436 119.800 0.086 0.000 2.369 85 Q HA 0.299 4.639 4.340 -0.000 0.000 0.247 85 Q C 0.704 176.712 176.000 0.014 0.000 1.083 85 Q CA 0.059 55.884 55.803 0.037 0.000 0.905 85 Q CB 0.741 29.515 28.738 0.060 0.000 1.305 85 Q HN 0.857 nan 8.270 nan 0.000 0.465 86 S N 3.025 118.706 115.700 -0.031 0.000 4.529 86 S HA -0.150 4.320 4.470 -0.000 0.000 0.146 86 S C 0.414 174.963 174.600 -0.086 0.000 0.962 86 S CA 0.575 58.750 58.200 -0.041 0.000 1.211 86 S CB -1.051 62.138 63.200 -0.018 0.000 0.974 86 S HN 0.627 nan 8.310 nan 0.000 0.442 87 N N 2.159 120.763 118.700 -0.160 0.000 2.322 87 N HA 0.388 5.128 4.740 -0.000 0.000 0.194 87 N C 1.257 176.653 175.510 -0.190 0.000 1.126 87 N CA 1.386 54.310 53.050 -0.210 0.000 0.845 87 N CB -0.003 38.255 38.487 -0.381 0.000 0.976 87 N HN 1.406 nan 8.380 nan 0.000 0.475 88 G N -0.093 108.618 108.800 -0.148 0.000 2.143 88 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.249 88 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.249 88 G C -0.240 174.579 174.900 -0.136 0.000 0.981 88 G CA 0.248 45.279 45.100 -0.114 0.000 0.665 88 G HN 0.689 nan 8.290 nan 0.000 0.528 89 Q N 0.644 120.310 119.800 -0.224 0.000 2.263 89 Q HA 0.171 4.511 4.340 -0.000 0.000 0.289 89 Q C 1.533 177.421 176.000 -0.187 0.000 1.061 89 Q CA 0.858 56.492 55.803 -0.282 0.000 0.927 89 Q CB -0.084 28.352 28.738 -0.503 0.000 1.154 89 Q HN 0.761 nan 8.270 nan 0.000 0.378 90 N N 3.449 122.111 118.700 -0.063 0.000 2.268 90 N HA 0.064 4.804 4.740 -0.000 0.000 0.204 90 N C -0.853 174.722 175.510 0.109 0.000 1.124 90 N CA -0.301 52.763 53.050 0.023 0.000 0.838 90 N CB 0.240 38.761 38.487 0.056 0.000 0.994 90 N HN 0.525 nan 8.380 nan 0.000 0.489 91 Y N -2.422 117.812 120.300 -0.109 0.000 2.670 91 Y HA 0.525 5.075 4.550 -0.000 0.000 0.334 91 Y C -1.255 174.571 175.900 -0.123 0.000 1.185 91 Y CA -1.308 56.737 58.100 -0.092 0.000 1.053 91 Y CB 0.879 39.283 38.460 -0.093 0.000 1.298 91 Y HN -0.274 nan 8.280 nan 0.000 0.459 92 T N 2.196 116.739 114.554 -0.017 0.000 2.767 92 T HA 0.276 4.626 4.350 -0.000 0.000 0.284 92 T C -1.122 173.583 174.700 0.009 0.000 0.973 92 T CA -0.378 61.673 62.100 -0.081 0.000 0.996 92 T CB 0.040 68.973 68.868 0.107 0.000 0.927 92 T HN 0.427 nan 8.240 nan 0.000 0.456 93 Y N 3.159 123.269 120.300 -0.316 0.000 2.721 93 Y HA 0.138 4.688 4.550 -0.000 0.000 0.329 93 Y C 1.202 177.157 175.900 0.092 0.000 1.211 93 Y CA -0.117 57.864 58.100 -0.197 0.000 1.512 93 Y CB 0.369 38.374 38.460 -0.759 0.000 1.249 93 Y HN 0.334 nan 8.280 nan 0.000 0.549 94 K N 4.277 124.845 120.400 0.281 0.000 3.253 94 K HA 0.046 4.366 4.320 -0.000 0.000 0.174 94 K C 0.041 176.750 176.600 0.182 0.000 1.071 94 K CA -0.263 56.164 56.287 0.233 0.000 0.836 94 K CB -0.195 32.401 32.500 0.160 0.000 0.922 94 K HN 0.796 nan 8.250 nan 0.000 0.565 95 W N 1.098 122.522 121.300 0.206 0.000 2.519 95 W HA -0.027 4.633 4.660 -0.000 0.000 0.266 95 W C 2.029 178.724 176.519 0.294 0.000 1.253 95 W CA 0.887 58.381 57.345 0.249 0.000 1.274 95 W CB 0.412 29.962 29.460 0.150 0.000 1.114 95 W HN 0.491 nan 8.180 nan 0.000 0.596 96 E N -0.469 119.984 120.200 0.422 0.000 2.072 96 E HA -0.163 4.187 4.350 -0.000 0.000 0.190 96 E C 1.886 178.584 176.600 0.164 0.000 0.982 96 E CA 1.819 58.385 56.400 0.276 0.000 0.803 96 E CB -0.182 29.664 29.700 0.244 0.000 0.755 96 E HN 0.006 nan 8.360 nan 0.000 0.453 97 T N 0.605 115.267 114.554 0.180 0.000 2.788 97 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 97 T C 1.318 176.082 174.700 0.108 0.000 1.044 97 T CA 1.270 63.445 62.100 0.124 0.000 1.139 97 T CB -0.398 68.550 68.868 0.133 0.000 0.867 97 T HN 0.241 nan 8.240 nan 0.000 0.454 98 F N 1.646 121.587 119.950 -0.015 0.000 2.113 98 F HA 0.048 4.575 4.527 -0.000 0.000 0.297 98 F C 1.875 177.693 175.800 0.030 0.000 1.103 98 F CA 1.113 59.065 58.000 -0.081 0.000 1.248 98 F CB -0.460 38.343 39.000 -0.327 0.000 0.999 98 F HN 0.040 nan 8.300 nan 0.000 0.475 99 L N -0.285 121.001 121.223 0.105 0.000 2.201 99 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 99 L C 2.259 179.166 176.870 0.062 0.000 1.105 99 L CA 1.684 56.598 54.840 0.123 0.000 0.775 99 L CB -1.004 41.258 42.059 0.338 0.000 0.913 99 L HN 0.359 nan 8.230 nan 0.000 0.440 100 T N -4.383 110.123 114.554 -0.079 0.000 3.022 100 T HA 0.150 4.500 4.350 -0.000 0.000 0.250 100 T C 1.736 176.358 174.700 -0.130 0.000 1.060 100 T CA -0.141 61.824 62.100 -0.225 0.000 1.013 100 T CB 0.407 68.846 68.868 -0.715 0.000 0.982 100 T HN 0.244 nan 8.240 nan 0.000 0.508 101 R N 0.463 120.910 120.500 -0.089 0.000 3.275 101 R HA 0.311 4.651 4.340 -0.000 0.000 0.154 101 R C 2.269 178.529 176.300 -0.067 0.000 0.843 101 R CA 0.278 56.352 56.100 -0.044 0.000 1.027 101 R CB 0.261 30.567 30.300 0.010 0.000 1.423 101 R HN 0.281 nan 8.270 nan 0.000 0.530 102 E N 1.587 121.729 120.200 -0.097 0.000 2.031 102 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 102 E C 1.988 178.458 176.600 -0.218 0.000 0.994 102 E CA 1.569 57.910 56.400 -0.097 0.000 0.800 102 E CB -0.032 29.672 29.700 0.005 0.000 0.752 102 E HN 0.174 nan 8.360 nan 0.000 0.447 103 M N 1.166 120.392 119.600 -0.622 0.000 2.099 103 M HA -0.066 4.413 4.480 -0.000 0.000 0.262 103 M C -0.919 175.269 176.300 -0.187 0.000 1.067 103 M CA 1.433 56.372 55.300 -0.601 0.000 1.124 103 M CB -0.665 31.298 32.600 -1.061 0.000 1.353 103 M HN -0.042 nan 8.290 nan 0.000 0.410 104 P HA -0.089 nan 4.420 nan 0.000 0.218 104 P C 0.996 178.299 177.300 0.005 0.000 1.149 104 P CA 2.110 65.206 63.100 -0.007 0.000 0.817 104 P CB -0.295 31.418 31.700 0.021 0.000 0.785 105 A N -0.812 122.008 122.820 0.001 0.000 1.902 105 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 105 A C 2.275 179.881 177.584 0.037 0.000 1.181 105 A CA 1.380 53.425 52.037 0.013 0.000 0.623 105 A CB -1.942 17.068 19.000 0.017 0.000 0.818 105 A HN 0.220 nan 8.150 nan 0.000 0.443 106 W N 0.500 121.729 121.300 -0.118 0.000 2.355 106 W HA -0.142 4.518 4.660 -0.000 0.000 0.309 106 W C 1.849 178.279 176.519 -0.149 0.000 1.206 106 W CA 1.897 59.172 57.345 -0.118 0.000 1.284 106 W CB -0.191 29.199 29.460 -0.117 0.000 1.145 106 W HN 0.255 nan 8.180 nan 0.000 0.502 107 L N 0.128 121.499 121.223 0.247 0.000 2.141 107 L HA -0.227 4.113 4.340 -0.000 0.000 0.209 107 L C 2.606 179.433 176.870 -0.072 0.000 1.094 107 L CA 1.637 56.511 54.840 0.058 0.000 0.763 107 L CB -0.949 41.087 42.059 -0.037 0.000 0.908 107 L HN 0.182 nan 8.230 nan 0.000 0.437 108 Q N 0.272 120.040 119.800 -0.053 0.000 2.020 108 Q HA -0.195 4.145 4.340 -0.000 0.000 0.198 108 Q C 2.346 178.273 176.000 -0.121 0.000 0.974 108 Q CA 1.671 57.434 55.803 -0.068 0.000 0.829 108 Q CB -0.082 28.630 28.738 -0.043 0.000 0.894 108 Q HN 0.456 nan 8.270 nan 0.000 0.433 109 A N 1.186 123.908 122.820 -0.164 0.000 1.902 109 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 109 A C 1.763 179.174 177.584 -0.289 0.000 1.181 109 A CA 1.760 53.668 52.037 -0.215 0.000 0.623 109 A CB -0.513 18.339 19.000 -0.247 0.000 0.818 109 A HN 0.512 nan 8.150 nan 0.000 0.443 110 N N -1.266 117.176 118.700 -0.431 0.000 2.409 110 N HA 0.013 4.752 4.740 -0.000 0.000 0.174 110 N C 1.111 176.446 175.510 -0.292 0.000 1.037 110 N CA 0.714 53.474 53.050 -0.482 0.000 0.898 110 N CB 0.128 38.025 38.487 -0.984 0.000 1.010 110 N HN 0.337 nan 8.380 nan 0.000 0.445 111 K N -0.484 119.781 120.400 -0.224 0.000 2.399 111 K HA 0.222 4.542 4.320 -0.000 0.000 0.196 111 K C 0.883 177.446 176.600 -0.062 0.000 1.117 111 K CA 0.553 56.764 56.287 -0.127 0.000 0.965 111 K CB 0.973 33.360 32.500 -0.189 0.000 0.983 111 K HN 0.175 nan 8.250 nan 0.000 0.531 112 G N 1.724 110.478 108.800 -0.076 0.000 2.131 112 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.223 112 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.223 112 G C 0.007 174.889 174.900 -0.030 0.000 0.990 112 G CA 0.098 45.167 45.100 -0.052 0.000 0.671 112 G HN 0.051 nan 8.290 nan 0.000 0.521 113 V N 1.378 121.286 119.914 -0.009 0.000 2.508 113 V HA 0.522 4.642 4.120 -0.000 0.000 0.281 113 V C 1.320 177.421 176.094 0.012 0.000 1.041 113 V CA 0.520 62.840 62.300 0.033 0.000 1.016 113 V CB 1.490 33.370 31.823 0.095 0.000 0.984 113 V HN 0.593 nan 8.190 nan 0.000 0.478 114 S N 6.308 122.005 115.700 -0.005 0.000 2.533 114 S HA 0.200 4.670 4.470 -0.000 0.000 0.282 114 S C -1.437 173.200 174.600 0.061 0.000 1.304 114 S CA -0.934 57.275 58.200 0.014 0.000 1.063 114 S CB 0.975 64.177 63.200 0.004 0.000 0.881 114 S HN 0.626 nan 8.310 nan 0.000 0.493 115 P HA 0.093 nan 4.420 nan 0.000 0.237 115 P C 0.037 177.298 177.300 -0.064 0.000 1.178 115 P CA 0.513 63.611 63.100 -0.003 0.000 0.766 115 P CB 0.078 31.770 31.700 -0.015 0.000 0.876 116 T N -5.650 108.899 114.554 -0.008 0.000 2.924 116 T HA 0.588 4.937 4.350 -0.000 0.000 0.291 116 T C 0.672 175.389 174.700 0.029 0.000 1.045 116 T CA -0.328 61.748 62.100 -0.039 0.000 1.015 116 T CB 1.488 70.351 68.868 -0.008 0.000 1.103 116 T HN 0.074 nan 8.240 nan 0.000 0.496 117 G N 1.747 110.503 108.800 -0.072 0.000 2.256 117 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.272 117 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.272 117 G C -0.200 174.616 174.900 -0.141 0.000 1.076 117 G CA -0.266 44.732 45.100 -0.171 0.000 0.882 117 G HN 0.917 nan 8.290 nan 0.000 0.497 118 N N -0.401 118.264 118.700 -0.057 0.000 2.592 118 N HA 0.826 5.566 4.740 -0.000 0.000 0.292 118 N C -0.040 175.577 175.510 0.178 0.000 1.260 118 N CA 0.119 53.207 53.050 0.064 0.000 0.910 118 N CB 1.854 40.377 38.487 0.062 0.000 1.257 118 N HN 0.784 nan 8.380 nan 0.000 0.569 119 A N -0.295 122.658 122.820 0.221 0.000 2.355 119 A HA 0.773 5.093 4.320 -0.000 0.000 0.317 119 A C -1.014 176.634 177.584 0.107 0.000 1.094 119 A CA -0.666 51.490 52.037 0.198 0.000 0.764 119 A CB 1.107 20.070 19.000 -0.061 0.000 1.230 119 A HN 0.633 nan 8.150 nan 0.000 0.448 120 A N 1.762 124.518 122.820 -0.106 0.000 2.287 120 A HA 0.658 4.978 4.320 -0.000 0.000 0.317 120 A C -0.812 176.630 177.584 -0.237 0.000 1.220 120 A CA -0.416 51.362 52.037 -0.431 0.000 0.835 120 A CB 0.703 19.059 19.000 -1.074 0.000 1.180 120 A HN 1.135 nan 8.150 nan 0.000 0.500 121 V N 2.378 122.151 119.914 -0.234 0.000 2.444 121 V HA 0.781 4.900 4.120 -0.000 0.000 0.294 121 V C 0.612 176.605 176.094 -0.167 0.000 1.022 121 V CA 0.038 62.212 62.300 -0.209 0.000 0.850 121 V CB 1.621 33.243 31.823 -0.334 0.000 0.992 121 V HN 1.190 nan 8.190 nan 0.000 0.426 122 G N 4.629 113.359 108.800 -0.117 0.000 2.605 122 G HA2 0.822 4.781 3.960 -0.000 0.000 0.296 122 G HA3 0.822 4.781 3.960 -0.000 0.000 0.296 122 G C -1.451 173.344 174.900 -0.174 0.000 1.304 122 G CA -0.666 44.371 45.100 -0.105 0.000 0.941 122 G HN 0.695 nan 8.290 nan 0.000 0.475 123 L N -0.655 120.359 121.223 -0.348 0.000 2.409 123 L HA 0.848 5.188 4.340 -0.000 0.000 0.262 123 L C 0.614 176.989 176.870 -0.825 0.000 0.992 123 L CA -0.391 53.990 54.840 -0.764 0.000 0.817 123 L CB 0.397 41.613 42.059 -1.405 0.000 1.350 123 L HN 1.205 nan 8.230 nan 0.000 0.411 124 S N 2.139 117.322 115.700 -0.862 0.000 4.150 124 S HA -0.398 4.072 4.470 -0.000 0.000 0.551 124 S C 1.442 175.453 174.600 -0.982 0.000 1.874 124 S CA 2.657 60.322 58.200 -0.891 0.000 4.241 124 S CB -1.188 61.631 63.200 -0.635 0.000 0.292 124 S HN 1.074 nan 8.310 nan 0.000 0.469 125 M N 1.561 120.774 119.600 -0.644 0.000 2.088 125 M HA -0.160 4.320 4.480 -0.000 0.000 0.256 125 M C 1.915 177.894 176.300 -0.535 0.000 1.071 125 M CA 3.410 58.337 55.300 -0.621 0.000 1.097 125 M CB -0.511 31.663 32.600 -0.709 0.000 1.315 125 M HN 0.789 nan 8.290 nan 0.000 0.406 126 S N -0.897 114.586 115.700 -0.361 0.000 2.603 126 S HA 0.145 4.615 4.470 -0.000 0.000 0.220 126 S C 1.696 176.180 174.600 -0.193 0.000 0.967 126 S CA 0.184 58.296 58.200 -0.147 0.000 0.920 126 S CB -0.652 62.546 63.200 -0.003 0.000 0.773 126 S HN 0.651 nan 8.310 nan 0.000 0.529 127 G N 2.196 110.809 108.800 -0.312 0.000 2.433 127 G HA2 0.039 3.999 3.960 -0.000 0.000 0.216 127 G HA3 0.039 3.999 3.960 -0.000 0.000 0.216 127 G C 1.371 176.150 174.900 -0.200 0.000 1.186 127 G CA 0.519 45.450 45.100 -0.282 0.000 0.779 127 G HN 0.608 nan 8.290 nan 0.000 0.543 128 G N 0.527 109.236 108.800 -0.153 0.000 2.408 128 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.217 128 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.217 128 G C 2.120 177.039 174.900 0.031 0.000 1.150 128 G CA 1.416 46.487 45.100 -0.047 0.000 0.776 128 G HN 0.418 nan 8.290 nan 0.000 0.542 129 S N 1.326 117.070 115.700 0.073 0.000 2.359 129 S HA -0.113 4.357 4.470 -0.000 0.000 0.224 129 S C 2.804 177.393 174.600 -0.018 0.000 1.035 129 S CA 1.342 59.608 58.200 0.110 0.000 1.018 129 S CB -0.498 62.798 63.200 0.160 0.000 0.876 129 S HN 0.599 nan 8.310 nan 0.000 0.448 130 A N 1.526 124.274 122.820 -0.120 0.000 1.883 130 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 130 A C 2.149 179.639 177.584 -0.157 0.000 1.186 130 A CA 1.309 53.214 52.037 -0.221 0.000 0.624 130 A CB -0.792 18.077 19.000 -0.217 0.000 0.822 130 A HN 0.463 nan 8.150 nan 0.000 0.444 131 L N -0.466 120.702 121.223 -0.093 0.000 2.141 131 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 131 L C 2.335 179.234 176.870 0.050 0.000 1.094 131 L CA 0.536 55.352 54.840 -0.040 0.000 0.763 131 L CB -0.455 41.562 42.059 -0.070 0.000 0.908 131 L HN 0.316 nan 8.230 nan 0.000 0.437 132 I N -0.088 120.538 120.570 0.094 0.000 2.286 132 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 132 I C 2.492 178.808 176.117 0.333 0.000 1.104 132 I CA 1.479 62.919 61.300 0.234 0.000 1.397 132 I CB -0.805 37.331 38.000 0.227 0.000 1.072 132 I HN 0.246 nan 8.210 nan 0.000 0.417 133 L N 0.630 121.972 121.223 0.198 0.000 2.042 133 L HA -0.202 4.137 4.340 -0.000 0.000 0.210 133 L C 2.733 179.848 176.870 0.408 0.000 1.076 133 L CA 1.504 56.507 54.840 0.271 0.000 0.749 133 L CB -0.645 41.293 42.059 -0.201 0.000 0.893 133 L HN 0.190 nan 8.230 nan 0.000 0.432 134 A N -0.312 122.617 122.820 0.182 0.000 1.929 134 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 134 A C 2.516 180.198 177.584 0.162 0.000 1.176 134 A CA 1.391 53.562 52.037 0.223 0.000 0.628 134 A CB -0.566 18.494 19.000 0.100 0.000 0.816 134 A HN 0.389 nan 8.150 nan 0.000 0.444 135 A N -1.379 121.501 122.820 0.100 0.000 1.902 135 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 135 A C 1.986 179.424 177.584 -0.243 0.000 1.181 135 A CA 1.610 53.597 52.037 -0.083 0.000 0.623 135 A CB -0.660 18.247 19.000 -0.156 0.000 0.818 135 A HN 0.608 nan 8.150 nan 0.000 0.443 136 Y N -3.307 117.002 120.300 0.015 0.000 2.497 136 Y HA 0.159 4.709 4.550 -0.000 0.000 0.265 136 Y C 0.106 175.708 175.900 -0.496 0.000 1.111 136 Y CA 0.351 58.305 58.100 -0.243 0.000 1.288 136 Y CB 0.288 38.544 38.460 -0.340 0.000 1.082 136 Y HN 0.352 nan 8.280 nan 0.000 0.536 137 Y N 0.223 120.660 120.300 0.229 0.000 2.473 137 Y HA 0.295 4.845 4.550 -0.000 0.000 0.345 137 Y C -1.862 174.109 175.900 0.118 0.000 0.932 137 Y CA -3.022 55.177 58.100 0.165 0.000 1.124 137 Y CB 0.209 38.791 38.460 0.204 0.000 1.162 137 Y HN -0.058 nan 8.280 nan 0.000 0.629 138 P HA -0.227 nan 4.420 nan 0.000 0.217 138 P C 1.090 178.429 177.300 0.064 0.000 1.148 138 P CA 1.500 64.661 63.100 0.102 0.000 0.828 138 P CB 0.685 32.411 31.700 0.043 0.000 0.783 139 Q N -0.085 119.739 119.800 0.039 0.000 2.084 139 Q HA -0.164 4.175 4.340 -0.000 0.000 0.202 139 Q C 2.551 178.506 176.000 -0.076 0.000 0.978 139 Q CA 1.730 57.532 55.803 -0.003 0.000 0.844 139 Q CB -0.775 27.968 28.738 0.008 0.000 0.898 139 Q HN 0.365 nan 8.270 nan 0.000 0.426 140 Q N -1.244 118.461 119.800 -0.158 0.000 2.137 140 Q HA -0.042 4.297 4.340 -0.000 0.000 0.198 140 Q C -0.565 174.982 176.000 -0.754 0.000 0.960 140 Q CA 0.676 56.167 55.803 -0.520 0.000 0.847 140 Q CB 0.363 28.639 28.738 -0.769 0.000 0.915 140 Q HN 0.260 nan 8.270 nan 0.000 0.448 141 F N 0.834 120.774 119.950 -0.016 0.000 2.564 141 F HA 0.356 4.883 4.527 -0.000 0.000 0.361 141 F C -1.980 173.830 175.800 0.017 0.000 1.161 141 F CA -2.459 55.521 58.000 -0.033 0.000 1.198 141 F CB 1.745 40.707 39.000 -0.063 0.000 1.424 141 F HN 0.042 nan 8.300 nan 0.000 0.517 142 P HA -0.098 nan 4.420 nan 0.000 0.241 142 P C -0.427 176.967 177.300 0.157 0.000 1.191 142 P CA 0.900 64.072 63.100 0.120 0.000 0.771 142 P CB 0.338 32.080 31.700 0.069 0.000 0.929 143 Y N 0.785 121.133 120.300 0.080 0.000 2.406 143 Y HA 0.584 5.134 4.550 -0.000 0.000 0.340 143 Y C -1.312 174.602 175.900 0.022 0.000 0.975 143 Y CA -1.257 56.873 58.100 0.050 0.000 1.056 143 Y CB 1.896 40.375 38.460 0.032 0.000 1.210 143 Y HN -0.086 nan 8.280 nan 0.000 0.448 144 A N 3.613 126.415 122.820 -0.030 0.000 2.488 144 A HA 0.927 5.247 4.320 -0.000 0.000 0.298 144 A C -1.773 175.785 177.584 -0.043 0.000 1.044 144 A CA -0.198 51.836 52.037 -0.005 0.000 0.693 144 A CB 1.010 19.961 19.000 -0.081 0.000 1.272 144 A HN 1.213 nan 8.150 nan 0.000 0.402 145 A N 0.838 123.675 122.820 0.028 0.000 2.355 145 A HA 0.842 5.162 4.320 -0.000 0.000 0.317 145 A C -0.256 177.321 177.584 -0.011 0.000 1.094 145 A CA -0.190 51.891 52.037 0.072 0.000 0.764 145 A CB 1.450 20.512 19.000 0.103 0.000 1.230 145 A HN 1.759 nan 8.150 nan 0.000 0.448 146 S N 2.408 118.110 115.700 0.004 0.000 2.596 146 S HA 0.629 5.099 4.470 -0.000 0.000 0.318 146 S C -1.035 173.595 174.600 0.049 0.000 1.097 146 S CA -0.516 57.643 58.200 -0.070 0.000 1.080 146 S CB -0.034 63.054 63.200 -0.187 0.000 0.991 146 S HN 0.579 nan 8.310 nan 0.000 0.471 147 L N 4.219 125.442 121.223 -0.000 0.000 2.276 147 L HA 0.475 4.815 4.340 -0.000 0.000 0.286 147 L C 0.488 177.371 176.870 0.021 0.000 1.024 147 L CA -0.762 54.180 54.840 0.170 0.000 0.826 147 L CB 1.228 43.297 42.059 0.017 0.000 1.211 147 L HN 0.842 nan 8.230 nan 0.000 0.422 148 S N 1.332 117.200 115.700 0.280 0.000 3.614 148 S HA -0.154 4.316 4.470 -0.000 0.000 0.360 148 S C 0.637 175.099 174.600 -0.230 0.000 1.023 148 S CA 0.583 58.904 58.200 0.202 0.000 1.114 148 S CB -1.096 62.476 63.200 0.619 0.000 0.907 148 S HN 0.996 nan 8.310 nan 0.000 0.470 149 G N -0.335 108.297 108.800 -0.280 0.000 2.504 149 G HA2 0.592 4.552 3.960 -0.000 0.000 0.288 149 G HA3 0.592 4.552 3.960 -0.000 0.000 0.288 149 G C -0.483 174.143 174.900 -0.457 0.000 1.182 149 G CA -0.756 44.025 45.100 -0.531 0.000 0.894 149 G HN 0.236 nan 8.290 nan 0.000 0.521 150 F N 0.859 120.679 119.950 -0.217 0.000 2.351 150 F HA 0.317 4.844 4.527 -0.000 0.000 0.362 150 F C 1.038 176.565 175.800 -0.454 0.000 1.131 150 F CA -1.155 56.535 58.000 -0.517 0.000 1.187 150 F CB 0.979 39.713 39.000 -0.444 0.000 1.434 150 F HN 0.129 nan 8.300 nan 0.000 0.553 151 L N 1.970 123.014 121.223 -0.297 0.000 2.627 151 L HA 0.161 4.500 4.340 -0.000 0.000 0.232 151 L C 0.750 177.570 176.870 -0.083 0.000 1.150 151 L CA 0.309 55.025 54.840 -0.207 0.000 0.917 151 L CB -0.350 41.517 42.059 -0.321 0.000 1.104 151 L HN 0.487 nan 8.230 nan 0.000 0.445 152 N N -0.151 118.388 118.700 -0.269 0.000 2.620 152 N HA 0.114 4.854 4.740 -0.000 0.000 0.277 152 N C -1.761 173.656 175.510 -0.156 0.000 1.726 152 N CA -1.086 51.905 53.050 -0.098 0.000 0.840 152 N CB 0.722 39.234 38.487 0.042 0.000 1.379 152 N HN -0.159 nan 8.380 nan 0.000 0.506 153 P HA -0.157 nan 4.420 nan 0.000 0.218 153 P C 0.941 178.533 177.300 0.486 0.000 1.146 153 P CA 1.253 64.505 63.100 0.254 0.000 0.813 153 P CB 0.208 32.120 31.700 0.353 0.000 0.778 154 S N -2.256 113.661 115.700 0.361 0.000 2.558 154 S HA 0.045 4.514 4.470 -0.000 0.000 0.217 154 S C 0.830 175.536 174.600 0.176 0.000 0.975 154 S CA -0.145 58.233 58.200 0.296 0.000 0.912 154 S CB -0.510 62.844 63.200 0.256 0.000 0.776 154 S HN -0.004 nan 8.310 nan 0.000 0.526 155 E N 1.762 122.119 120.200 0.263 0.000 2.227 155 E HA 0.556 4.906 4.350 -0.000 0.000 0.282 155 E C 0.650 177.413 176.600 0.272 0.000 1.015 155 E CA 0.125 56.676 56.400 0.252 0.000 0.823 155 E CB 0.954 30.825 29.700 0.285 0.000 1.081 155 E HN 0.205 nan 8.360 nan 0.000 0.396 156 S N 2.375 118.146 115.700 0.118 0.000 4.149 156 S HA -0.316 4.154 4.470 -0.000 0.000 0.539 156 S C 1.153 175.737 174.600 -0.027 0.000 1.811 156 S CA 1.942 60.163 58.200 0.035 0.000 4.174 156 S CB -1.393 61.884 63.200 0.129 0.000 0.756 156 S HN 0.792 nan 8.310 nan 0.000 0.470 157 W N 1.218 122.489 121.300 -0.048 0.000 2.678 157 W HA 0.190 4.850 4.660 -0.000 0.000 0.256 157 W C 2.157 178.598 176.519 -0.129 0.000 1.280 157 W CA 0.062 57.347 57.345 -0.101 0.000 1.345 157 W CB -0.451 28.984 29.460 -0.043 0.000 1.118 157 W HN 0.533 nan 8.180 nan 0.000 0.629 158 W N 0.801 122.231 121.300 0.216 0.000 2.318 158 W HA -0.211 4.449 4.660 -0.000 0.000 0.313 158 W C -0.407 176.149 176.519 0.062 0.000 1.221 158 W CA 0.915 58.339 57.345 0.132 0.000 1.266 158 W CB -1.972 27.578 29.460 0.150 0.000 1.150 158 W HN -0.180 nan 8.180 nan 0.000 0.496 159 P HA -0.160 nan 4.420 nan 0.000 0.216 159 P C 1.462 178.711 177.300 -0.084 0.000 1.150 159 P CA 2.516 65.430 63.100 -0.311 0.000 0.837 159 P CB -0.256 30.936 31.700 -0.846 0.000 0.786 160 T N -0.455 114.087 114.554 -0.021 0.000 2.737 160 T HA -0.059 4.290 4.350 -0.000 0.000 0.265 160 T C 1.746 176.532 174.700 0.143 0.000 1.038 160 T CA 1.035 63.167 62.100 0.052 0.000 1.144 160 T CB -0.928 67.977 68.868 0.062 0.000 0.866 160 T HN 0.044 nan 8.240 nan 0.000 0.434 161 L N 0.323 121.655 121.223 0.182 0.000 2.046 161 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 161 L C 2.451 179.398 176.870 0.129 0.000 1.077 161 L CA 1.221 56.131 54.840 0.117 0.000 0.747 161 L CB -0.587 41.455 42.059 -0.028 0.000 0.896 161 L HN 0.267 nan 8.230 nan 0.000 0.432 162 I N -0.276 120.418 120.570 0.207 0.000 2.252 162 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 162 I C 2.599 178.834 176.117 0.198 0.000 1.102 162 I CA 1.337 62.771 61.300 0.223 0.000 1.385 162 I CB -0.718 37.438 38.000 0.259 0.000 1.064 162 I HN 0.264 nan 8.210 nan 0.000 0.414 163 G N 0.872 109.783 108.800 0.185 0.000 2.422 163 G HA2 -0.171 3.788 3.960 -0.000 0.000 0.218 163 G HA3 -0.171 3.788 3.960 -0.000 0.000 0.218 163 G C 1.715 176.701 174.900 0.145 0.000 1.146 163 G CA 0.401 45.596 45.100 0.158 0.000 0.769 163 G HN 0.245 nan 8.290 nan 0.000 0.547 164 L N 0.529 121.830 121.223 0.130 0.000 2.027 164 L HA -0.024 4.316 4.340 -0.000 0.000 0.206 164 L C 3.414 180.359 176.870 0.125 0.000 1.074 164 L CA 1.023 55.931 54.840 0.113 0.000 0.745 164 L CB -0.381 41.736 42.059 0.096 0.000 0.898 164 L HN 0.301 nan 8.230 nan 0.000 0.433 165 A N -0.186 122.716 122.820 0.138 0.000 1.877 165 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 165 A C 2.290 179.989 177.584 0.193 0.000 1.186 165 A CA 1.791 53.920 52.037 0.154 0.000 0.620 165 A CB -0.501 18.599 19.000 0.166 0.000 0.822 165 A HN 0.336 nan 8.150 nan 0.000 0.443 166 M N -0.823 118.921 119.600 0.238 0.000 2.159 166 M HA -0.171 4.309 4.480 -0.000 0.000 0.263 166 M C 2.120 178.589 176.300 0.282 0.000 1.063 166 M CA 1.930 57.403 55.300 0.287 0.000 1.110 166 M CB -0.477 32.310 32.600 0.313 0.000 1.374 166 M HN 0.609 nan 8.290 nan 0.000 0.411 167 N N 0.542 119.369 118.700 0.210 0.000 2.142 167 N HA -0.201 4.539 4.740 -0.000 0.000 0.186 167 N C 1.287 176.883 175.510 0.144 0.000 1.023 167 N CA 1.638 54.787 53.050 0.166 0.000 0.852 167 N CB -0.098 38.461 38.487 0.120 0.000 0.998 167 N HN 0.238 nan 8.380 nan 0.000 0.424 168 D N -1.196 119.285 120.400 0.136 0.000 2.310 168 D HA -0.017 4.623 4.640 -0.000 0.000 0.212 168 D C -0.199 176.179 176.300 0.129 0.000 0.965 168 D CA 0.525 54.593 54.000 0.114 0.000 0.879 168 D CB -0.041 40.819 40.800 0.101 0.000 0.921 168 D HN 0.111 nan 8.370 nan 0.000 0.510 169 S N -1.139 114.663 115.700 0.170 0.000 2.457 169 S HA 0.497 4.967 4.470 -0.000 0.000 0.216 169 S C 0.657 175.430 174.600 0.288 0.000 1.392 169 S CA 0.077 58.386 58.200 0.181 0.000 1.102 169 S CB -0.167 63.120 63.200 0.145 0.000 1.114 169 S HN 0.422 nan 8.310 nan 0.000 0.484 170 G N 2.202 111.141 108.800 0.232 0.000 2.157 170 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.248 170 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.248 170 G C 1.036 175.966 174.900 0.051 0.000 0.979 170 G CA 0.145 45.390 45.100 0.242 0.000 0.650 170 G HN 1.978 nan 8.290 nan 0.000 0.529 171 G N -1.447 107.411 108.800 0.096 0.000 2.249 171 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.273 171 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.273 171 G C 0.320 175.194 174.900 -0.044 0.000 1.036 171 G CA 0.764 45.870 45.100 0.011 0.000 0.824 171 G HN 1.283 nan 8.290 nan 0.000 0.504 172 Y N -0.189 120.188 120.300 0.129 0.000 2.326 172 Y HA 0.325 4.875 4.550 -0.000 0.000 0.333 172 Y C 1.046 177.084 175.900 0.230 0.000 1.240 172 Y CA -0.149 58.077 58.100 0.210 0.000 1.365 172 Y CB 0.775 39.438 38.460 0.337 0.000 1.289 172 Y HN 0.242 nan 8.280 nan 0.000 0.548 173 N N 1.174 120.124 118.700 0.417 0.000 2.469 173 N HA 0.372 5.112 4.740 -0.000 0.000 0.253 173 N C 0.337 175.926 175.510 0.133 0.000 0.970 173 N CA -0.048 53.153 53.050 0.252 0.000 0.940 173 N CB 0.782 39.386 38.487 0.196 0.000 1.128 173 N HN 0.858 nan 8.380 nan 0.000 0.503 174 A N 3.760 126.611 122.820 0.052 0.000 2.024 174 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 174 A C 1.805 179.362 177.584 -0.046 0.000 1.164 174 A CA 1.165 53.134 52.037 -0.113 0.000 0.643 174 A CB -0.249 18.825 19.000 0.124 0.000 0.806 174 A HN 0.761 nan 8.150 nan 0.000 0.451 175 N N 0.141 118.897 118.700 0.093 0.000 2.244 175 N HA -0.073 4.667 4.740 -0.000 0.000 0.183 175 N C 1.695 177.277 175.510 0.120 0.000 1.016 175 N CA 1.442 54.586 53.050 0.155 0.000 0.866 175 N CB -0.268 38.298 38.487 0.132 0.000 0.980 175 N HN 0.425 nan 8.380 nan 0.000 0.430 176 S N 0.914 116.669 115.700 0.092 0.000 2.453 176 S HA 0.034 4.503 4.470 -0.000 0.000 0.231 176 S C 1.811 176.469 174.600 0.096 0.000 1.005 176 S CA 0.403 58.724 58.200 0.203 0.000 0.949 176 S CB 0.158 63.581 63.200 0.373 0.000 0.774 176 S HN 0.334 nan 8.310 nan 0.000 0.510 177 M N -0.261 118.994 119.600 -0.575 0.000 2.095 177 M HA 0.016 4.496 4.480 -0.000 0.000 0.257 177 M C 0.345 176.258 176.300 -0.645 0.000 1.089 177 M CA 1.458 55.918 55.300 -1.401 0.000 1.138 177 M CB 0.154 31.219 32.600 -2.558 0.000 1.303 177 M HN 0.337 nan 8.290 nan 0.000 0.422 178 W N 1.456 122.448 121.300 -0.512 0.000 2.818 178 W HA 0.514 5.174 4.660 -0.000 0.000 0.403 178 W C 0.684 177.335 176.519 0.220 0.000 0.991 178 W CA 0.169 57.270 57.345 -0.408 0.000 1.925 178 W CB -1.061 27.671 29.460 -1.214 0.000 1.166 178 W HN 0.643 nan 8.180 nan 0.000 0.605 179 G N 2.170 111.278 108.800 0.513 0.000 2.698 179 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.233 179 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.233 179 G C -2.380 172.812 174.900 0.487 0.000 1.352 179 G CA -0.910 44.430 45.100 0.401 0.000 0.879 179 G HN -0.156 nan 8.290 nan 0.000 0.567 180 P HA 0.190 nan 4.420 nan 0.000 0.271 180 P C 1.241 178.602 177.300 0.101 0.000 1.233 180 P CA 0.857 64.049 63.100 0.153 0.000 0.789 180 P CB 0.839 32.575 31.700 0.060 0.000 0.951 181 S N 0.086 115.625 115.700 -0.269 0.000 2.465 181 S HA -0.158 4.311 4.470 -0.000 0.000 0.241 181 S C 1.713 176.157 174.600 -0.259 0.000 1.000 181 S CA 1.499 59.269 58.200 -0.716 0.000 0.964 181 S CB -1.465 61.331 63.200 -0.674 0.000 0.763 181 S HN 0.613 nan 8.310 nan 0.000 0.512 182 S N 0.563 116.222 115.700 -0.069 0.000 2.527 182 S HA 0.055 4.525 4.470 -0.000 0.000 0.222 182 S C 0.521 175.183 174.600 0.103 0.000 0.985 182 S CA -0.052 58.152 58.200 0.008 0.000 0.921 182 S CB -0.569 62.628 63.200 -0.005 0.000 0.772 182 S HN 0.577 nan 8.310 nan 0.000 0.529 183 D N 3.235 123.762 120.400 0.212 0.000 2.424 183 D HA 0.090 4.730 4.640 -0.000 0.000 0.244 183 D C -1.280 175.185 176.300 0.275 0.000 1.134 183 D CA -1.484 52.675 54.000 0.264 0.000 0.881 183 D CB 1.489 42.513 40.800 0.374 0.000 1.191 183 D HN 0.078 nan 8.370 nan 0.000 0.445 184 P HA -0.142 nan 4.420 nan 0.000 0.221 184 P C 1.002 178.334 177.300 0.053 0.000 1.145 184 P CA 0.756 63.926 63.100 0.117 0.000 0.795 184 P CB 0.116 31.869 31.700 0.088 0.000 0.775 185 A N -0.782 122.071 122.820 0.055 0.000 1.978 185 A HA -0.159 4.160 4.320 -0.000 0.000 0.220 185 A C 2.107 179.341 177.584 -0.584 0.000 1.170 185 A CA 1.326 53.203 52.037 -0.267 0.000 0.636 185 A CB -1.782 17.092 19.000 -0.211 0.000 0.810 185 A HN 0.191 nan 8.150 nan 0.000 0.448 186 W N 0.044 121.205 121.300 -0.233 0.000 2.381 186 W HA -0.065 4.595 4.660 -0.000 0.000 0.301 186 W C 2.347 178.702 176.519 -0.274 0.000 1.205 186 W CA 1.649 58.843 57.345 -0.252 0.000 1.285 186 W CB -0.052 29.410 29.460 0.004 0.000 1.133 186 W HN 0.220 nan 8.180 nan 0.000 0.521 187 K N -0.129 120.304 120.400 0.055 0.000 2.155 187 K HA -0.087 4.233 4.320 -0.000 0.000 0.203 187 K C 2.201 178.773 176.600 -0.046 0.000 1.052 187 K CA 0.629 56.933 56.287 0.027 0.000 0.948 187 K CB -0.306 32.230 32.500 0.060 0.000 0.728 187 K HN -0.101 nan 8.250 nan 0.000 0.448 188 R N 1.684 122.111 120.500 -0.123 0.000 2.105 188 R HA -0.093 4.247 4.340 -0.000 0.000 0.239 188 R C 0.603 176.813 176.300 -0.149 0.000 1.135 188 R CA 1.437 57.475 56.100 -0.102 0.000 0.967 188 R CB -0.214 29.953 30.300 -0.222 0.000 0.861 188 R HN 0.219 nan 8.270 nan 0.000 0.442 189 N N 1.411 119.829 118.700 -0.469 0.000 2.279 189 N HA -0.020 4.720 4.740 -0.000 0.000 0.226 189 N C -0.780 174.562 175.510 -0.281 0.000 1.126 189 N CA 0.023 52.769 53.050 -0.508 0.000 0.846 189 N CB 0.371 38.093 38.487 -1.274 0.000 1.050 189 N HN 0.177 nan 8.380 nan 0.000 0.502 190 D N 1.069 121.404 120.400 -0.108 0.000 2.412 190 D HA 0.210 4.849 4.640 -0.000 0.000 0.224 190 D C -1.758 174.595 176.300 0.088 0.000 1.093 190 D CA -2.042 51.964 54.000 0.010 0.000 0.850 190 D CB 2.262 43.093 40.800 0.052 0.000 1.046 190 D HN -0.065 nan 8.370 nan 0.000 0.507 191 P HA -0.190 nan 4.420 nan 0.000 0.215 191 P C 1.550 179.073 177.300 0.371 0.000 1.157 191 P CA 1.164 64.389 63.100 0.209 0.000 0.874 191 P CB 0.172 31.920 31.700 0.081 0.000 0.790 192 M N -0.623 119.192 119.600 0.358 0.000 2.065 192 M HA -0.147 4.333 4.480 -0.000 0.000 0.259 192 M C 1.797 178.179 176.300 0.138 0.000 1.069 192 M CA 1.928 57.404 55.300 0.293 0.000 1.110 192 M CB -1.183 31.558 32.600 0.234 0.000 1.328 192 M HN -0.281 nan 8.290 nan 0.000 0.405 193 V N 0.087 120.071 119.914 0.116 0.000 2.490 193 V HA -0.210 3.909 4.120 -0.000 0.000 0.250 193 V C 1.966 178.092 176.094 0.052 0.000 1.061 193 V CA 1.359 63.702 62.300 0.071 0.000 1.064 193 V CB -0.876 30.987 31.823 0.067 0.000 0.670 193 V HN 0.505 nan 8.190 nan 0.000 0.461 194 Q N -0.961 118.882 119.800 0.071 0.000 2.280 194 Q HA 0.271 4.611 4.340 -0.000 0.000 0.202 194 Q C 1.907 177.926 176.000 0.031 0.000 0.903 194 Q CA 0.264 56.078 55.803 0.019 0.000 0.948 194 Q CB 0.067 28.804 28.738 -0.002 0.000 1.058 194 Q HN 0.582 nan 8.270 nan 0.000 0.493 195 I N 1.360 121.969 120.570 0.064 0.000 2.194 195 I HA -0.261 3.909 4.170 -0.000 0.000 0.246 195 I C -0.752 175.384 176.117 0.031 0.000 1.093 195 I CA 1.265 62.603 61.300 0.063 0.000 1.355 195 I CB -1.120 36.857 38.000 -0.037 0.000 1.046 195 I HN 0.126 nan 8.210 nan 0.000 0.413 196 P HA -0.172 nan 4.420 nan 0.000 0.217 196 P C 1.418 178.695 177.300 -0.038 0.000 1.148 196 P CA 1.517 64.596 63.100 -0.035 0.000 0.828 196 P CB -0.061 31.615 31.700 -0.040 0.000 0.783 197 R N -0.863 119.602 120.500 -0.059 0.000 2.066 197 R HA -0.026 4.314 4.340 -0.000 0.000 0.232 197 R C 2.336 178.618 176.300 -0.030 0.000 1.131 197 R CA 1.134 57.179 56.100 -0.092 0.000 0.955 197 R CB -1.061 29.110 30.300 -0.215 0.000 0.851 197 R HN 0.227 nan 8.270 nan 0.000 0.432 198 L N 0.314 121.555 121.223 0.030 0.000 2.083 198 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 198 L C 2.348 179.299 176.870 0.135 0.000 1.083 198 L CA 0.973 55.877 54.840 0.107 0.000 0.752 198 L CB -0.438 41.742 42.059 0.201 0.000 0.899 198 L HN 0.051 nan 8.230 nan 0.000 0.433 199 V N -0.063 119.909 119.914 0.096 0.000 2.283 199 V HA -0.224 3.896 4.120 -0.000 0.000 0.243 199 V C 2.766 178.858 176.094 -0.004 0.000 1.039 199 V CA 1.712 64.022 62.300 0.017 0.000 1.016 199 V CB -0.843 30.928 31.823 -0.087 0.000 0.650 199 V HN 0.454 nan 8.190 nan 0.000 0.449 200 A N 0.623 123.434 122.820 -0.016 0.000 1.908 200 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 200 A C 1.885 179.463 177.584 -0.009 0.000 1.181 200 A CA 2.068 54.092 52.037 -0.022 0.000 0.627 200 A CB -0.603 18.377 19.000 -0.034 0.000 0.818 200 A HN 0.616 nan 8.150 nan 0.000 0.445 201 N N -0.287 118.413 118.700 -0.000 0.000 2.398 201 N HA -0.064 4.675 4.740 -0.000 0.000 0.188 201 N C 0.303 175.828 175.510 0.025 0.000 1.122 201 N CA 0.718 53.773 53.050 0.008 0.000 0.866 201 N CB -0.261 38.230 38.487 0.007 0.000 0.970 201 N HN 0.547 nan 8.380 nan 0.000 0.462 202 N N 0.715 119.435 118.700 0.034 0.000 2.721 202 N HA -0.164 4.576 4.740 -0.000 0.000 0.249 202 N C -1.137 174.407 175.510 0.055 0.000 1.072 202 N CA 0.580 53.658 53.050 0.047 0.000 0.710 202 N CB -1.592 36.914 38.487 0.030 0.000 0.993 202 N HN 0.060 nan 8.380 nan 0.000 0.547 203 T N 0.844 115.435 114.554 0.062 0.000 2.934 203 T HA -0.033 4.316 4.350 -0.000 0.000 0.306 203 T C 0.672 175.364 174.700 -0.013 0.000 1.042 203 T CA -0.023 62.096 62.100 0.033 0.000 1.145 203 T CB 0.583 69.473 68.868 0.036 0.000 0.982 203 T HN 0.337 nan 8.240 nan 0.000 0.544 204 R N 3.768 124.208 120.500 -0.100 0.000 2.210 204 R HA 0.384 4.724 4.340 -0.000 0.000 0.338 204 R C -0.280 175.730 176.300 -0.483 0.000 1.062 204 R CA -0.538 55.417 56.100 -0.241 0.000 0.902 204 R CB -0.499 29.651 30.300 -0.250 0.000 1.050 204 R HN 0.705 nan 8.270 nan 0.000 0.461 205 I N 0.947 121.291 120.570 -0.376 0.000 2.474 205 I HA 0.577 4.747 4.170 -0.000 0.000 0.294 205 I C -1.108 174.776 176.117 -0.387 0.000 1.005 205 I CA -0.876 60.182 61.300 -0.403 0.000 1.113 205 I CB 1.803 39.588 38.000 -0.359 0.000 1.289 205 I HN 0.559 nan 8.210 nan 0.000 0.436 206 W N 7.673 128.696 121.300 -0.462 0.000 2.362 206 W HA 0.640 5.299 4.660 -0.000 0.000 0.316 206 W C -2.134 174.205 176.519 -0.301 0.000 1.024 206 W CA -0.720 56.429 57.345 -0.328 0.000 1.270 206 W CB 1.780 31.191 29.460 -0.081 0.000 1.273 206 W HN 0.345 nan 8.180 nan 0.000 0.424 207 V N 8.493 128.133 119.914 -0.456 0.000 2.378 207 V HA 0.232 4.352 4.120 -0.000 0.000 0.288 207 V C -0.812 175.197 176.094 -0.141 0.000 1.016 207 V CA -0.648 61.501 62.300 -0.251 0.000 0.840 207 V CB 1.159 32.791 31.823 -0.318 0.000 0.994 207 V HN 0.413 nan 8.190 nan 0.000 0.431 208 Y N 4.629 124.959 120.300 0.050 0.000 2.509 208 Y HA 0.785 5.335 4.550 -0.000 0.000 0.341 208 Y C -0.473 175.627 175.900 0.334 0.000 1.038 208 Y CA -0.876 57.320 58.100 0.159 0.000 1.089 208 Y CB 1.965 40.619 38.460 0.323 0.000 1.241 208 Y HN 0.711 nan 8.280 nan 0.000 0.468 209 C N 4.666 123.528 119.300 -0.730 0.000 2.871 209 C HA 0.745 5.205 4.460 -0.000 0.000 0.378 209 C C 0.273 174.774 174.990 -0.815 0.000 1.052 209 C CA 0.137 58.903 59.018 -0.419 0.000 1.250 209 C CB 0.153 27.950 27.740 0.095 0.000 1.689 209 C HN 1.216 nan 8.230 nan 0.000 0.506 210 G N 3.641 111.991 108.800 -0.749 0.000 2.543 210 G HA2 0.758 4.717 3.960 -0.000 0.000 0.267 210 G HA3 0.758 4.717 3.960 -0.000 0.000 0.267 210 G C -0.746 173.740 174.900 -0.689 0.000 1.406 210 G CA -0.214 44.433 45.100 -0.756 0.000 1.048 210 G HN 1.215 nan 8.290 nan 0.000 0.548 211 N N -2.056 116.289 118.700 -0.591 0.000 2.745 211 N HA 0.510 5.250 4.740 -0.000 0.000 0.256 211 N C -0.515 174.896 175.510 -0.166 0.000 1.268 211 N CA 0.100 52.999 53.050 -0.251 0.000 0.887 211 N CB 1.481 39.882 38.487 -0.145 0.000 1.575 211 N HN 1.911 nan 8.380 nan 0.000 0.496 212 G N 0.031 108.817 108.800 -0.023 0.000 2.539 212 G HA2 0.318 4.278 3.960 -0.000 0.000 0.686 212 G HA3 0.318 4.278 3.960 -0.000 0.000 0.686 212 G C -1.093 173.837 174.900 0.050 0.000 1.258 212 G CA -0.354 44.741 45.100 -0.008 0.000 0.846 212 G HN 1.455 nan 8.290 nan 0.000 0.647 213 T N -0.284 114.289 114.554 0.032 0.000 2.900 213 T HA 0.858 5.208 4.350 -0.000 0.000 0.303 213 T C -2.128 172.586 174.700 0.024 0.000 1.142 213 T CA -0.619 61.506 62.100 0.042 0.000 1.007 213 T CB 2.453 71.345 68.868 0.039 0.000 1.156 213 T HN 0.921 nan 8.240 nan 0.000 0.490 214 P HA 0.680 nan 4.420 nan 0.000 0.277 214 P C -0.558 176.766 177.300 0.040 0.000 1.271 214 P CA -0.460 62.663 63.100 0.038 0.000 0.795 214 P CB 1.028 32.748 31.700 0.034 0.000 1.101 215 S N -1.820 113.911 115.700 0.053 0.000 2.755 215 S HA 0.211 4.681 4.470 -0.000 0.000 0.286 215 S C 0.146 174.774 174.600 0.047 0.000 1.207 215 S CA -0.656 57.565 58.200 0.035 0.000 0.892 215 S CB 0.390 63.633 63.200 0.071 0.000 1.240 215 S HN 0.343 nan 8.310 nan 0.000 0.525 216 D N 0.133 120.535 120.400 0.004 0.000 2.363 216 D HA 0.096 4.736 4.640 -0.000 0.000 0.220 216 D C 1.432 177.831 176.300 0.165 0.000 0.994 216 D CA 0.379 54.421 54.000 0.070 0.000 0.890 216 D CB -0.121 40.662 40.800 -0.027 0.000 0.906 216 D HN 0.315 nan 8.370 nan 0.000 0.530 217 L N -0.716 120.608 121.223 0.168 0.000 2.249 217 L HA 0.199 4.539 4.340 -0.000 0.000 0.207 217 L C 1.308 178.258 176.870 0.134 0.000 1.090 217 L CA 1.205 56.153 54.840 0.180 0.000 0.802 217 L CB 0.246 42.360 42.059 0.091 0.000 0.947 217 L HN 0.150 nan 8.230 nan 0.000 0.453 218 G N -2.818 106.044 108.800 0.103 0.000 2.104 218 G HA2 0.372 4.332 3.960 -0.000 0.000 0.055 218 G HA3 0.372 4.332 3.960 -0.000 0.000 0.055 218 G C 0.483 175.421 174.900 0.064 0.000 0.815 218 G CA -0.137 45.011 45.100 0.080 0.000 1.125 218 G HN 0.790 nan 8.290 nan 0.000 0.379 219 G N 0.776 109.605 108.800 0.049 0.000 2.680 219 G HA2 0.254 4.213 3.960 -0.000 0.000 0.222 219 G HA3 0.254 4.213 3.960 -0.000 0.000 0.222 219 G C 0.850 175.766 174.900 0.027 0.000 1.460 219 G CA 1.586 46.710 45.100 0.040 0.000 1.275 219 G HN 2.373 nan 8.290 nan 0.000 0.506 220 D N 1.673 122.089 120.400 0.027 0.000 3.927 220 D HA -0.280 4.360 4.640 -0.000 0.000 0.375 220 D C 0.897 177.203 176.300 0.011 0.000 0.636 220 D CA 2.563 56.574 54.000 0.020 0.000 0.895 220 D CB -1.657 39.157 40.800 0.023 0.000 0.335 220 D HN 1.606 nan 8.370 nan 0.000 0.252 221 N N 0.696 119.401 118.700 0.008 0.000 2.202 221 N HA -0.035 4.705 4.740 -0.000 0.000 0.218 221 N C 1.191 176.696 175.510 -0.009 0.000 1.328 221 N CA 0.505 53.554 53.050 -0.002 0.000 0.884 221 N CB 0.055 38.540 38.487 -0.004 0.000 1.106 221 N HN 0.554 nan 8.380 nan 0.000 0.439 222 I N -0.911 119.645 120.570 -0.023 0.000 2.208 222 I HA -0.165 4.004 4.170 -0.000 0.000 0.245 222 I C -0.779 175.314 176.117 -0.041 0.000 1.097 222 I CA 1.197 62.475 61.300 -0.036 0.000 1.363 222 I CB -1.218 36.745 38.000 -0.062 0.000 1.051 222 I HN 0.502 nan 8.210 nan 0.000 0.413 223 P HA -0.154 nan 4.420 nan 0.000 0.215 223 P C 1.537 178.829 177.300 -0.014 0.000 1.157 223 P CA 1.781 64.843 63.100 -0.064 0.000 0.863 223 P CB -0.003 31.662 31.700 -0.058 0.000 0.787 224 A N -0.265 122.551 122.820 -0.008 0.000 1.933 224 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 224 A C 2.111 179.690 177.584 -0.008 0.000 1.175 224 A CA 1.596 53.632 52.037 -0.001 0.000 0.628 224 A CB -0.998 18.012 19.000 0.016 0.000 0.814 224 A HN 0.115 nan 8.150 nan 0.000 0.444 225 K N -1.581 118.820 120.400 0.001 0.000 2.057 225 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 225 K C 1.779 178.367 176.600 -0.021 0.000 1.049 225 K CA 1.505 57.791 56.287 -0.001 0.000 0.931 225 K CB -0.339 32.165 32.500 0.007 0.000 0.714 225 K HN 0.501 nan 8.250 nan 0.000 0.440 226 F N 1.997 121.840 119.950 -0.177 0.000 2.134 226 F HA -0.218 4.309 4.527 -0.000 0.000 0.299 226 F C 1.961 177.594 175.800 -0.277 0.000 1.097 226 F CA 1.023 58.865 58.000 -0.262 0.000 1.264 226 F CB -0.371 38.388 39.000 -0.402 0.000 1.001 226 F HN -0.076 nan 8.300 nan 0.000 0.479 227 L N 0.790 121.826 121.223 -0.311 0.000 2.017 227 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 227 L C 2.416 179.138 176.870 -0.247 0.000 1.073 227 L CA 2.214 56.822 54.840 -0.388 0.000 0.745 227 L CB -1.280 40.666 42.059 -0.187 0.000 0.894 227 L HN 0.269 nan 8.230 nan 0.000 0.432 228 E N -0.177 119.948 120.200 -0.126 0.000 2.077 228 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 228 E C 2.050 178.622 176.600 -0.046 0.000 0.989 228 E CA 1.345 57.718 56.400 -0.045 0.000 0.800 228 E CB -0.481 29.232 29.700 0.023 0.000 0.746 228 E HN 0.606 nan 8.360 nan 0.000 0.452 229 G N 1.355 110.070 108.800 -0.140 0.000 2.402 229 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 229 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 229 G C 1.615 176.393 174.900 -0.203 0.000 1.162 229 G CA 0.786 45.796 45.100 -0.150 0.000 0.777 229 G HN 0.323 nan 8.290 nan 0.000 0.539 230 L N 0.997 121.967 121.223 -0.420 0.000 2.141 230 L HA 0.039 4.379 4.340 -0.000 0.000 0.209 230 L C 2.909 179.859 176.870 0.134 0.000 1.094 230 L CA 2.142 56.758 54.840 -0.372 0.000 0.763 230 L CB -0.751 40.726 42.059 -0.969 0.000 0.908 230 L HN 0.166 nan 8.230 nan 0.000 0.437 231 T N -0.337 114.352 114.554 0.224 0.000 2.708 231 T HA -0.203 4.147 4.350 -0.000 0.000 0.266 231 T C 1.758 176.581 174.700 0.206 0.000 1.037 231 T CA 1.786 64.141 62.100 0.425 0.000 1.146 231 T CB -0.393 68.670 68.868 0.326 0.000 0.865 231 T HN 0.295 nan 8.240 nan 0.000 0.435 232 L N 1.299 122.579 121.223 0.096 0.000 2.005 232 L HA 0.011 4.351 4.340 -0.000 0.000 0.207 232 L C 2.476 179.290 176.870 -0.095 0.000 1.072 232 L CA 1.701 56.522 54.840 -0.031 0.000 0.744 232 L CB -0.511 41.513 42.059 -0.059 0.000 0.895 232 L HN 0.057 nan 8.230 nan 0.000 0.433 233 R N -1.177 119.300 120.500 -0.039 0.000 2.091 233 R HA -0.147 4.193 4.340 -0.000 0.000 0.238 233 R C 2.066 178.392 176.300 0.044 0.000 1.136 233 R CA 1.915 57.999 56.100 -0.028 0.000 0.959 233 R CB -0.905 29.386 30.300 -0.014 0.000 0.856 233 R HN 0.425 nan 8.270 nan 0.000 0.437 234 T N 0.958 115.604 114.554 0.154 0.000 2.821 234 T HA -0.064 4.286 4.350 -0.000 0.000 0.267 234 T C 1.557 176.358 174.700 0.169 0.000 1.046 234 T CA 0.935 63.169 62.100 0.224 0.000 1.139 234 T CB -0.180 68.915 68.868 0.378 0.000 0.871 234 T HN 0.278 nan 8.240 nan 0.000 0.454 235 N N 1.054 119.814 118.700 0.100 0.000 2.188 235 N HA -0.059 4.680 4.740 -0.000 0.000 0.184 235 N C 2.048 177.636 175.510 0.130 0.000 1.018 235 N CA 1.010 54.141 53.050 0.135 0.000 0.858 235 N CB -0.083 38.447 38.487 0.071 0.000 0.989 235 N HN 0.551 nan 8.380 nan 0.000 0.426 236 Q N -0.225 119.491 119.800 -0.141 0.000 2.119 236 Q HA -0.036 4.303 4.340 -0.000 0.000 0.201 236 Q C 1.809 177.820 176.000 0.019 0.000 0.972 236 Q CA 1.329 57.037 55.803 -0.159 0.000 0.847 236 Q CB -0.074 28.516 28.738 -0.247 0.000 0.903 236 Q HN 0.297 nan 8.270 nan 0.000 0.433 237 T N 0.723 115.314 114.554 0.061 0.000 2.821 237 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 237 T C 1.308 176.075 174.700 0.111 0.000 1.046 237 T CA 0.891 63.038 62.100 0.077 0.000 1.139 237 T CB -0.305 68.625 68.868 0.104 0.000 0.871 237 T HN 0.258 nan 8.240 nan 0.000 0.454 238 F N 2.313 122.303 119.950 0.067 0.000 2.102 238 F HA -0.074 4.453 4.527 -0.000 0.000 0.298 238 F C 2.577 178.433 175.800 0.094 0.000 1.105 238 F CA 1.405 59.470 58.000 0.108 0.000 1.239 238 F CB -0.174 38.916 39.000 0.149 0.000 0.991 238 F HN -0.100 nan 8.300 nan 0.000 0.474 239 R N 0.368 120.967 120.500 0.167 0.000 2.083 239 R HA -0.188 4.151 4.340 -0.000 0.000 0.237 239 R C 1.831 177.953 176.300 -0.298 0.000 1.137 239 R CA 2.242 58.103 56.100 -0.399 0.000 0.951 239 R CB -0.686 29.287 30.300 -0.546 0.000 0.851 239 R HN 0.257 nan 8.270 nan 0.000 0.434 240 D N -0.358 119.956 120.400 -0.143 0.000 2.117 240 D HA -0.107 4.533 4.640 -0.000 0.000 0.197 240 D C 1.789 178.025 176.300 -0.108 0.000 0.987 240 D CA 1.840 55.775 54.000 -0.108 0.000 0.829 240 D CB -0.411 40.355 40.800 -0.058 0.000 0.961 240 D HN 0.296 nan 8.370 nan 0.000 0.460 241 T N -0.080 114.405 114.554 -0.114 0.000 2.777 241 T HA -0.166 4.184 4.350 -0.000 0.000 0.266 241 T C 1.772 176.378 174.700 -0.157 0.000 1.040 241 T CA 0.718 62.742 62.100 -0.126 0.000 1.141 241 T CB -0.451 68.342 68.868 -0.125 0.000 0.868 241 T HN 0.170 nan 8.240 nan 0.000 0.444 242 Y N 2.375 122.453 120.300 -0.370 0.000 2.128 242 Y HA -0.091 4.459 4.550 -0.000 0.000 0.284 242 Y C 2.534 178.337 175.900 -0.161 0.000 1.154 242 Y CA 0.997 58.914 58.100 -0.305 0.000 1.149 242 Y CB -0.823 37.473 38.460 -0.273 0.000 0.976 242 Y HN 0.177 nan 8.280 nan 0.000 0.505 243 A N 0.501 123.225 122.820 -0.161 0.000 1.877 243 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 243 A C 2.449 179.923 177.584 -0.184 0.000 1.186 243 A CA 1.982 53.904 52.037 -0.193 0.000 0.620 243 A CB -1.566 17.362 19.000 -0.119 0.000 0.822 243 A HN 0.617 nan 8.150 nan 0.000 0.443 244 A N -0.178 122.556 122.820 -0.142 0.000 1.978 244 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 244 A C 1.434 178.942 177.584 -0.126 0.000 1.170 244 A CA 1.873 53.842 52.037 -0.113 0.000 0.636 244 A CB -0.493 18.455 19.000 -0.086 0.000 0.810 244 A HN 0.427 nan 8.150 nan 0.000 0.448 245 D N -1.505 118.797 120.400 -0.163 0.000 2.328 245 D HA 0.315 4.955 4.640 -0.000 0.000 0.226 245 D C 1.270 177.453 176.300 -0.195 0.000 1.066 245 D CA 1.071 54.977 54.000 -0.157 0.000 0.861 245 D CB 0.091 40.804 40.800 -0.145 0.000 0.912 245 D HN 0.595 nan 8.370 nan 0.000 0.521 246 G N -0.125 108.535 108.800 -0.233 0.000 2.159 246 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.227 246 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.227 246 G C 0.744 175.436 174.900 -0.346 0.000 0.986 246 G CA -0.211 44.753 45.100 -0.228 0.000 0.651 246 G HN 0.571 nan 8.290 nan 0.000 0.523 247 G N -0.413 107.985 108.800 -0.671 0.000 2.398 247 G HA2 0.493 4.453 3.960 -0.000 0.000 0.246 247 G HA3 0.493 4.453 3.960 -0.000 0.000 0.246 247 G C 0.624 175.181 174.900 -0.571 0.000 1.289 247 G CA -0.007 44.385 45.100 -1.179 0.000 0.869 247 G HN 0.542 nan 8.290 nan 0.000 0.543 248 R N 1.061 121.455 120.500 -0.177 0.000 2.527 248 R HA 0.109 4.449 4.340 -0.000 0.000 0.402 248 R C 0.148 176.528 176.300 0.133 0.000 0.933 248 R CA -0.359 55.753 56.100 0.019 0.000 1.171 248 R CB 0.563 30.849 30.300 -0.023 0.000 1.612 248 R HN 0.432 nan 8.270 nan 0.000 0.546 249 N N 0.942 119.793 118.700 0.252 0.000 2.553 249 N HA 0.176 4.916 4.740 -0.000 0.000 0.298 249 N C -0.952 174.628 175.510 0.117 0.000 1.596 249 N CA -0.010 53.138 53.050 0.163 0.000 0.910 249 N CB 1.239 39.793 38.487 0.113 0.000 1.336 249 N HN 0.280 nan 8.380 nan 0.000 0.497 250 G N -0.813 108.083 108.800 0.159 0.000 2.481 250 G HA2 0.586 4.546 3.960 -0.000 0.000 0.315 250 G HA3 0.586 4.546 3.960 -0.000 0.000 0.315 250 G C -1.303 173.435 174.900 -0.270 0.000 1.231 250 G CA -0.377 44.608 45.100 -0.191 0.000 0.968 250 G HN 0.029 nan 8.290 nan 0.000 0.482 251 V N 1.069 120.621 119.914 -0.602 0.000 2.409 251 V HA 0.471 4.591 4.120 -0.000 0.000 0.291 251 V C -1.175 174.339 176.094 -0.968 0.000 1.020 251 V CA -0.554 61.371 62.300 -0.625 0.000 0.848 251 V CB 1.030 32.380 31.823 -0.787 0.000 0.990 251 V HN 0.558 nan 8.190 nan 0.000 0.430 252 F N 3.212 122.867 119.950 -0.491 0.000 2.375 252 F HA 0.474 5.001 4.527 -0.000 0.000 0.361 252 F C 0.594 175.923 175.800 -0.785 0.000 1.117 252 F CA -0.440 57.159 58.000 -0.668 0.000 1.037 252 F CB 1.141 39.822 39.000 -0.532 0.000 1.192 252 F HN 0.438 nan 8.300 nan 0.000 0.452 253 N N 4.739 123.019 118.700 -0.700 0.000 2.501 253 N HA 0.358 5.098 4.740 -0.000 0.000 0.245 253 N C -1.148 174.163 175.510 -0.331 0.000 0.974 253 N CA -0.399 52.429 53.050 -0.371 0.000 0.941 253 N CB 0.786 39.238 38.487 -0.059 0.000 1.122 253 N HN 0.509 nan 8.380 nan 0.000 0.507 254 F N 2.415 122.368 119.950 0.004 0.000 2.627 254 F HA 0.282 4.808 4.527 -0.000 0.000 0.329 254 F C -1.782 173.984 175.800 -0.056 0.000 1.378 254 F CA -1.808 56.142 58.000 -0.083 0.000 1.134 254 F CB 0.813 39.783 39.000 -0.050 0.000 1.229 254 F HN 0.204 nan 8.300 nan 0.000 0.537 255 P HA 0.098 nan 4.420 nan 0.000 0.267 255 P C -2.379 174.927 177.300 0.010 0.000 1.209 255 P CA -0.944 62.215 63.100 0.098 0.000 0.763 255 P CB 1.192 32.997 31.700 0.175 0.000 0.816 256 P HA -0.157 nan 4.420 nan 0.000 0.217 256 P C 0.917 178.180 177.300 -0.060 0.000 1.148 256 P CA 1.446 64.532 63.100 -0.023 0.000 0.828 256 P CB 0.032 31.733 31.700 0.002 0.000 0.783 257 N N -1.205 117.471 118.700 -0.040 0.000 2.336 257 N HA 0.059 4.798 4.740 -0.000 0.000 0.189 257 N C 1.026 176.416 175.510 -0.199 0.000 1.113 257 N CA 0.320 53.339 53.050 -0.052 0.000 0.858 257 N CB -0.209 38.304 38.487 0.043 0.000 0.970 257 N HN 0.083 nan 8.380 nan 0.000 0.471 258 G N 0.570 109.136 108.800 -0.391 0.000 2.442 258 G HA2 0.316 4.276 3.960 -0.000 0.000 0.249 258 G HA3 0.316 4.276 3.960 -0.000 0.000 0.249 258 G C 0.316 174.823 174.900 -0.656 0.000 1.263 258 G CA -0.010 44.485 45.100 -1.010 0.000 0.846 258 G HN 0.176 nan 8.290 nan 0.000 0.555 259 T N -1.608 112.551 114.554 -0.658 0.000 2.926 259 T HA 0.430 4.780 4.350 -0.000 0.000 0.289 259 T C -0.273 174.159 174.700 -0.446 0.000 1.054 259 T CA -0.946 60.894 62.100 -0.433 0.000 1.015 259 T CB 1.685 70.412 68.868 -0.235 0.000 1.167 259 T HN 0.471 nan 8.240 nan 0.000 0.526 260 H N 1.794 120.718 119.070 -0.242 0.000 2.745 260 H HA 0.534 5.090 4.556 -0.000 0.000 0.235 260 H C 0.240 174.979 175.328 -0.981 0.000 1.815 260 H CA -0.299 55.529 56.048 -0.365 0.000 1.321 260 H CB -0.671 29.109 29.762 0.030 0.000 1.716 260 H HN 0.783 nan 8.280 nan 0.000 0.546 261 S N -0.573 114.276 115.700 -1.419 0.000 2.588 261 S HA 0.134 4.604 4.470 -0.000 0.000 0.275 261 S C 0.549 174.442 174.600 -1.178 0.000 1.130 261 S CA -1.054 56.462 58.200 -1.141 0.000 0.855 261 S CB 1.004 63.958 63.200 -0.410 0.000 1.116 261 S HN 0.455 nan 8.310 nan 0.000 0.472 262 W N 0.838 121.856 121.300 -0.470 0.000 2.350 262 W HA 0.091 4.751 4.660 -0.000 0.000 0.289 262 W C -1.316 175.126 176.519 -0.128 0.000 1.215 262 W CA 1.546 58.822 57.345 -0.115 0.000 1.236 262 W CB -1.633 27.789 29.460 -0.064 0.000 1.130 262 W HN 0.594 nan 8.180 nan 0.000 0.541 263 P HA -0.210 nan 4.420 nan 0.000 0.216 263 P C 1.185 178.444 177.300 -0.068 0.000 1.153 263 P CA 1.603 64.704 63.100 0.002 0.000 0.848 263 P CB -0.234 31.462 31.700 -0.006 0.000 0.787 264 Y N -1.988 118.197 120.300 -0.191 0.000 2.286 264 Y HA -0.124 4.425 4.550 -0.000 0.000 0.293 264 Y C 2.113 177.892 175.900 -0.202 0.000 1.124 264 Y CA 0.938 58.904 58.100 -0.223 0.000 1.178 264 Y CB -0.337 37.956 38.460 -0.278 0.000 1.010 264 Y HN -0.056 nan 8.280 nan 0.000 0.536 265 W N 0.390 121.680 121.300 -0.017 0.000 2.388 265 W HA -0.195 4.465 4.660 -0.000 0.000 0.294 265 W C 2.322 178.921 176.519 0.134 0.000 1.212 265 W CA 1.136 58.450 57.345 -0.051 0.000 1.271 265 W CB -1.277 28.045 29.460 -0.231 0.000 1.126 265 W HN 0.244 nan 8.180 nan 0.000 0.535 266 N N 0.871 119.783 118.700 0.353 0.000 2.142 266 N HA -0.185 4.555 4.740 -0.000 0.000 0.186 266 N C 1.724 177.310 175.510 0.127 0.000 1.023 266 N CA 1.248 54.494 53.050 0.327 0.000 0.852 266 N CB -0.283 38.314 38.487 0.183 0.000 0.998 266 N HN 0.020 nan 8.380 nan 0.000 0.424 267 E N 0.878 121.072 120.200 -0.009 0.000 2.118 267 E HA -0.204 4.145 4.350 -0.000 0.000 0.195 267 E C 1.652 178.233 176.600 -0.030 0.000 0.992 267 E CA 1.220 57.556 56.400 -0.107 0.000 0.804 267 E CB -0.004 29.477 29.700 -0.365 0.000 0.741 267 E HN 0.447 nan 8.360 nan 0.000 0.458 268 Q N 0.194 120.003 119.800 0.015 0.000 2.119 268 Q HA -0.112 4.228 4.340 -0.000 0.000 0.201 268 Q C 2.372 178.324 176.000 -0.081 0.000 0.972 268 Q CA 0.649 56.501 55.803 0.081 0.000 0.847 268 Q CB -0.470 28.337 28.738 0.116 0.000 0.903 268 Q HN 0.272 nan 8.270 nan 0.000 0.433 269 L N 0.268 121.485 121.223 -0.011 0.000 2.046 269 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 269 L C 2.169 179.014 176.870 -0.043 0.000 1.077 269 L CA 1.366 56.143 54.840 -0.104 0.000 0.747 269 L CB -0.545 41.468 42.059 -0.076 0.000 0.896 269 L HN -0.063 nan 8.230 nan 0.000 0.432 270 V N -0.127 119.783 119.914 -0.007 0.000 2.358 270 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 270 V C 2.771 178.802 176.094 -0.105 0.000 1.047 270 V CA 1.501 63.773 62.300 -0.047 0.000 1.035 270 V CB -1.289 30.514 31.823 -0.034 0.000 0.658 270 V HN 0.588 nan 8.190 nan 0.000 0.452 271 A N 0.894 123.672 122.820 -0.071 0.000 1.972 271 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 271 A C 2.217 179.697 177.584 -0.174 0.000 1.169 271 A CA 2.263 54.301 52.037 0.002 0.000 0.635 271 A CB -0.516 18.618 19.000 0.224 0.000 0.810 271 A HN 0.711 nan 8.150 nan 0.000 0.446 272 M N -1.748 117.473 119.600 -0.631 0.000 2.541 272 M HA 0.184 4.663 4.480 -0.000 0.000 0.252 272 M C 1.674 177.735 176.300 -0.399 0.000 1.125 272 M CA 1.628 56.335 55.300 -0.988 0.000 1.091 272 M CB -0.244 31.415 32.600 -1.568 0.000 1.420 272 M HN 0.229 nan 8.290 nan 0.000 0.486 273 K N 1.681 121.922 120.400 -0.265 0.000 2.020 273 K HA -0.170 4.149 4.320 -0.000 0.000 0.212 273 K C 2.086 178.576 176.600 -0.184 0.000 1.050 273 K CA 2.149 58.274 56.287 -0.270 0.000 0.929 273 K CB -0.319 31.859 32.500 -0.537 0.000 0.714 273 K HN 0.479 nan 8.250 nan 0.000 0.443 274 A N 0.969 123.735 122.820 -0.090 0.000 1.940 274 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 274 A C 1.843 179.549 177.584 0.203 0.000 1.176 274 A CA 2.227 54.305 52.037 0.069 0.000 0.631 274 A CB -0.816 18.259 19.000 0.124 0.000 0.814 274 A HN 0.581 nan 8.150 nan 0.000 0.446 275 D N -0.310 120.171 120.400 0.135 0.000 2.097 275 D HA -0.117 4.523 4.640 -0.000 0.000 0.195 275 D C 1.769 178.155 176.300 0.143 0.000 0.989 275 D CA 1.420 55.561 54.000 0.234 0.000 0.827 275 D CB -0.170 40.863 40.800 0.387 0.000 0.966 275 D HN 0.494 nan 8.370 nan 0.000 0.456 276 I N 0.131 120.594 120.570 -0.178 0.000 2.179 276 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 276 I C 2.449 178.469 176.117 -0.161 0.000 1.088 276 I CA 1.019 62.051 61.300 -0.448 0.000 1.357 276 I CB -0.346 37.310 38.000 -0.574 0.000 1.051 276 I HN 0.119 nan 8.210 nan 0.000 0.409 277 Q N -0.114 119.615 119.800 -0.118 0.000 2.061 277 Q HA -0.244 4.095 4.340 -0.000 0.000 0.204 277 Q C 2.274 178.195 176.000 -0.131 0.000 0.984 277 Q CA 1.537 57.258 55.803 -0.137 0.000 0.846 277 Q CB -0.252 28.361 28.738 -0.208 0.000 0.902 277 Q HN 0.604 nan 8.270 nan 0.000 0.421 278 H N -0.685 118.378 119.070 -0.011 0.000 2.357 278 H HA -0.068 4.488 4.556 -0.000 0.000 0.301 278 H C 2.221 177.570 175.328 0.036 0.000 1.082 278 H CA 1.405 57.465 56.048 0.020 0.000 1.342 278 H CB 0.162 29.948 29.762 0.040 0.000 1.389 278 H HN 0.098 nan 8.280 nan 0.000 0.511 279 V N 1.124 121.144 119.914 0.176 0.000 2.379 279 V HA -0.174 3.945 4.120 -0.000 0.000 0.245 279 V C 2.676 178.804 176.094 0.057 0.000 1.044 279 V CA 1.132 63.525 62.300 0.156 0.000 1.036 279 V CB -0.344 31.661 31.823 0.303 0.000 0.664 279 V HN 0.252 nan 8.190 nan 0.000 0.453 280 L N -0.100 121.118 121.223 -0.008 0.000 2.249 280 L HA 0.095 4.435 4.340 -0.000 0.000 0.207 280 L C 1.565 178.372 176.870 -0.104 0.000 1.090 280 L CA 0.960 55.732 54.840 -0.113 0.000 0.802 280 L CB -0.293 41.690 42.059 -0.126 0.000 0.947 280 L HN 0.380 nan 8.230 nan 0.000 0.453 281 N N -0.247 118.433 118.700 -0.034 0.000 2.171 281 N HA 0.111 4.851 4.740 -0.000 0.000 0.212 281 N C 0.798 176.297 175.510 -0.019 0.000 1.184 281 N CA 0.194 53.246 53.050 0.003 0.000 0.888 281 N CB 0.798 39.285 38.487 0.001 0.000 1.038 281 N HN 0.114 nan 8.380 nan 0.000 0.517 282 G N 0.000 108.792 108.800 -0.014 0.000 5.446 282 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 282 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 282 G CA 0.000 45.109 45.100 0.015 0.000 0.502 282 G HN 0.000 nan 8.290 nan 0.000 0.925