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 3kok_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDFG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASFK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.397 175.328 0.116 0.000 0.993 3 H CA 0.000 56.075 56.048 0.046 0.000 1.023 3 H CB 0.000 29.772 29.762 0.017 0.000 1.292 4 H N 1.996 121.274 119.070 0.347 0.000 3.115 4 H HA -0.000 4.561 4.556 0.009 0.000 0.324 4 H C 0.171 175.612 175.328 0.189 0.000 1.007 4 H CA 1.126 57.320 56.048 0.243 0.000 1.385 4 H CB 0.227 30.108 29.762 0.198 0.000 1.351 4 H HN 0.372 nan 8.280 nan 0.000 0.592 5 W N 4.412 125.478 121.300 -0.391 0.000 2.215 5 W HA 0.559 5.257 4.660 0.062 0.000 0.342 5 W C -0.262 176.030 176.519 -0.377 0.000 1.237 5 W CA -0.386 56.766 57.345 -0.321 0.000 1.283 5 W CB 0.182 29.264 29.460 -0.631 0.000 1.131 5 W HN 0.735 nan 8.180 nan 0.000 0.606 6 G N 0.874 109.661 108.800 -0.021 0.000 2.604 6 G HA2 0.358 4.332 3.960 0.024 0.000 0.242 6 G HA3 0.358 4.332 3.960 0.024 0.000 0.242 6 G C -1.834 172.950 174.900 -0.194 0.000 1.208 6 G CA -0.648 44.248 45.100 -0.339 0.000 0.912 6 G HN 0.450 nan 8.290 nan 0.000 0.502 7 Y N 0.837 121.074 120.300 -0.106 0.000 2.675 7 Y HA 0.460 5.016 4.550 0.010 0.000 0.248 7 Y C 1.496 177.336 175.900 -0.100 0.000 1.161 7 Y CA -0.178 57.890 58.100 -0.053 0.000 1.203 7 Y CB 1.048 39.460 38.460 -0.079 0.000 1.262 7 Y HN 0.673 nan 8.280 nan 0.000 0.544 8 G N 0.538 109.343 108.800 0.008 0.000 2.563 8 G HA2 0.153 4.127 3.960 0.024 0.000 0.283 8 G HA3 0.153 4.127 3.960 0.024 0.000 0.283 8 G C 0.665 175.572 174.900 0.011 0.000 1.309 8 G CA -0.578 44.535 45.100 0.021 0.000 1.022 8 G HN 0.314 nan 8.290 nan 0.000 0.501 9 K N -1.317 119.068 120.400 -0.025 0.000 2.283 9 K HA -0.017 4.317 4.320 0.024 0.000 0.202 9 K C 1.425 177.929 176.600 -0.160 0.000 1.048 9 K CA 1.316 57.521 56.287 -0.137 0.000 0.948 9 K CB 0.028 32.377 32.500 -0.252 0.000 0.742 9 K HN 0.570 nan 8.250 nan 0.000 0.458 10 H N 0.089 119.176 119.070 0.029 0.000 2.705 10 H HA 0.098 4.667 4.556 0.021 0.000 0.269 10 H C 0.383 175.494 175.328 -0.362 0.000 0.998 10 H CA 0.250 56.234 56.048 -0.106 0.000 1.193 10 H CB 0.455 30.147 29.762 -0.117 0.000 1.485 10 H HN 0.336 nan 8.280 nan 0.000 0.521 11 N N -0.437 118.279 118.700 0.027 0.000 2.307 11 N HA 0.111 4.865 4.740 0.024 0.000 0.248 11 N C 0.481 176.163 175.510 0.287 0.000 1.322 11 N CA 0.089 53.187 53.050 0.081 0.000 0.861 11 N CB -0.007 38.514 38.487 0.057 0.000 1.303 11 N HN 0.137 nan 8.380 nan 0.000 0.498 12 G N 1.078 110.009 108.800 0.220 0.000 2.553 12 G HA2 0.321 4.295 3.960 0.024 0.000 0.278 12 G HA3 0.321 4.295 3.960 0.024 0.000 0.278 12 G C -1.490 173.040 174.900 -0.616 0.000 1.349 12 G CA -1.239 43.829 45.100 -0.053 0.000 1.037 12 G HN -0.073 nan 8.290 nan 0.000 0.508 13 P HA -0.126 nan 4.420 nan 0.000 0.217 13 P C 1.510 178.238 177.300 -0.954 0.000 1.151 13 P CA 1.093 63.020 63.100 -1.955 0.000 0.849 13 P CB 0.241 31.234 31.700 -1.178 0.000 0.787 14 E N -1.952 117.916 120.200 -0.553 0.000 2.478 14 E HA -0.132 4.232 4.350 0.024 0.000 0.198 14 E C 1.341 177.804 176.600 -0.228 0.000 1.046 14 E CA 0.828 57.013 56.400 -0.358 0.000 0.870 14 E CB -0.453 29.015 29.700 -0.386 0.000 0.818 14 E HN 0.542 nan 8.360 nan 0.000 0.527 15 H N -2.173 116.863 119.070 -0.056 0.000 2.750 15 H HA 0.022 4.592 4.556 0.024 0.000 0.263 15 H C 1.244 176.680 175.328 0.180 0.000 0.964 15 H CA -0.071 56.031 56.048 0.091 0.000 1.205 15 H CB 0.179 30.004 29.762 0.105 0.000 1.454 15 H HN 0.210 nan 8.280 nan 0.000 0.503 16 W N 1.860 123.251 121.300 0.151 0.000 2.392 16 W HA -0.124 4.552 4.660 0.026 0.000 0.279 16 W C 2.351 178.945 176.519 0.124 0.000 1.225 16 W CA 1.312 58.734 57.345 0.128 0.000 1.233 16 W CB -1.181 28.278 29.460 -0.002 0.000 1.122 16 W HN 0.568 nan 8.180 nan 0.000 0.561 17 H N -0.885 118.354 119.070 0.281 0.000 2.489 17 H HA -0.004 4.567 4.556 0.024 0.000 0.293 17 H C 1.781 177.184 175.328 0.125 0.000 1.066 17 H CA 1.741 57.896 56.048 0.178 0.000 1.305 17 H CB -0.555 29.262 29.762 0.092 0.000 1.386 17 H HN 0.021 nan 8.280 nan 0.000 0.551 18 K N 0.033 120.066 120.400 -0.611 0.000 2.097 18 K HA -0.090 4.244 4.320 0.024 0.000 0.205 18 K C 1.018 177.494 176.600 -0.207 0.000 1.050 18 K CA 1.383 57.431 56.287 -0.397 0.000 0.938 18 K CB 0.186 32.496 32.500 -0.316 0.000 0.718 18 K HN 0.354 nan 8.250 nan 0.000 0.442 19 D N -0.779 119.500 120.400 -0.203 0.000 2.327 19 D HA 0.032 4.687 4.640 0.024 0.000 0.205 19 D C -0.339 175.494 176.300 -0.778 0.000 0.989 19 D CA 0.691 54.391 54.000 -0.500 0.000 0.873 19 D CB 0.400 40.792 40.800 -0.679 0.000 0.955 19 D HN 0.024 nan 8.370 nan 0.000 0.515 20 F N 0.397 120.328 119.950 -0.032 0.000 2.660 20 F HA 0.283 4.823 4.527 0.022 0.000 0.352 20 F C -1.727 174.089 175.800 0.027 0.000 1.257 20 F CA -1.916 56.065 58.000 -0.032 0.000 1.200 20 F CB 1.846 40.788 39.000 -0.097 0.000 1.473 20 F HN -0.224 nan 8.300 nan 0.000 0.561 21 P HA -0.171 nan 4.420 nan 0.000 0.221 21 P C 1.952 179.332 177.300 0.134 0.000 1.145 21 P CA 1.209 64.386 63.100 0.129 0.000 0.795 21 P CB 0.546 32.288 31.700 0.070 0.000 0.775 22 I N -0.698 119.950 120.570 0.130 0.000 2.850 22 I HA -0.199 3.985 4.170 0.024 0.000 0.266 22 I C 1.906 178.089 176.117 0.112 0.000 1.257 22 I CA 0.573 61.934 61.300 0.103 0.000 1.465 22 I CB -0.190 37.861 38.000 0.085 0.000 1.091 22 I HN -0.116 nan 8.210 nan 0.000 0.467 23 A N 0.471 123.386 122.820 0.158 0.000 2.024 23 A HA -0.203 4.131 4.320 0.024 0.000 0.220 23 A C 1.897 179.543 177.584 0.103 0.000 1.164 23 A CA 1.376 53.508 52.037 0.158 0.000 0.643 23 A CB -0.320 18.830 19.000 0.251 0.000 0.806 23 A HN 0.470 nan 8.150 nan 0.000 0.451 24 K N 0.129 120.582 120.400 0.088 0.000 2.675 24 K HA 0.264 4.598 4.320 0.024 0.000 0.213 24 K C 0.847 177.470 176.600 0.039 0.000 1.074 24 K CA 0.036 56.345 56.287 0.036 0.000 1.172 24 K CB 0.505 33.008 32.500 0.004 0.000 0.927 24 K HN 0.386 nan 8.250 nan 0.000 0.471 25 G N 0.756 109.588 108.800 0.054 0.000 2.611 25 G HA2 -0.037 3.937 3.960 0.024 0.000 0.273 25 G HA3 -0.037 3.937 3.960 0.024 0.000 0.273 25 G C 0.513 175.442 174.900 0.049 0.000 1.305 25 G CA -0.350 44.782 45.100 0.052 0.000 1.010 25 G HN 0.127 nan 8.290 nan 0.000 0.509 26 E N -0.643 119.589 120.200 0.052 0.000 2.442 26 E HA -0.001 4.363 4.350 0.024 0.000 0.195 26 E C 1.268 177.914 176.600 0.075 0.000 1.030 26 E CA 0.293 56.725 56.400 0.053 0.000 0.869 26 E CB 0.291 30.019 29.700 0.048 0.000 0.857 26 E HN 0.653 nan 8.360 nan 0.000 0.505 27 R N 0.271 120.827 120.500 0.094 0.000 2.647 27 R HA 0.267 4.621 4.340 0.024 0.000 0.295 27 R C -0.188 176.212 176.300 0.166 0.000 1.267 27 R CA -0.424 55.761 56.100 0.140 0.000 1.386 27 R CB 0.290 30.675 30.300 0.141 0.000 1.309 27 R HN -0.240 nan 8.270 nan 0.000 0.692 28 Q N 0.890 120.771 119.800 0.136 0.000 2.259 28 Q HA 0.406 4.760 4.340 0.024 0.000 0.246 28 Q C -0.439 175.652 176.000 0.152 0.000 0.920 28 Q CA -0.139 55.743 55.803 0.132 0.000 0.895 28 Q CB 2.123 30.911 28.738 0.084 0.000 1.220 28 Q HN 0.337 nan 8.270 nan 0.000 0.439 29 S N 2.217 118.004 115.700 0.146 0.000 2.600 29 S HA 0.653 5.138 4.470 0.024 0.000 0.300 29 S C -2.295 172.275 174.600 -0.051 0.000 1.087 29 S CA -1.128 57.101 58.200 0.048 0.000 0.965 29 S CB 1.991 65.239 63.200 0.079 0.000 1.089 29 S HN 0.449 nan 8.310 nan 0.000 0.496 30 P HA 0.499 nan 4.420 nan 0.000 0.293 30 P C -0.996 176.112 177.300 -0.320 0.000 1.304 30 P CA -0.411 62.335 63.100 -0.590 0.000 0.767 30 P CB 0.514 31.690 31.700 -0.873 0.000 1.247 31 V N -4.608 115.105 119.914 -0.335 0.000 3.114 31 V HA 0.528 4.662 4.120 0.024 0.000 0.308 31 V C -0.874 175.139 176.094 -0.136 0.000 1.168 31 V CA -1.111 61.056 62.300 -0.222 0.000 1.015 31 V CB 1.443 33.047 31.823 -0.365 0.000 1.050 31 V HN 0.428 nan 8.190 nan 0.000 0.433 32 D N 1.266 121.586 120.400 -0.133 0.000 2.351 32 D HA 0.408 5.062 4.640 0.024 0.000 0.251 32 D C -0.258 175.935 176.300 -0.179 0.000 1.137 32 D CA -0.047 53.883 54.000 -0.117 0.000 0.879 32 D CB 0.831 41.570 40.800 -0.102 0.000 1.181 32 D HN 0.644 nan 8.370 nan 0.000 0.448 33 I N 3.654 124.096 120.570 -0.213 0.000 2.287 33 I HA 0.113 4.297 4.170 0.024 0.000 0.290 33 I C 0.307 176.219 176.117 -0.342 0.000 1.069 33 I CA -0.442 60.633 61.300 -0.376 0.000 1.237 33 I CB 0.809 38.418 38.000 -0.651 0.000 1.418 33 I HN 0.359 nan 8.210 nan 0.000 0.481 34 D N 5.824 126.078 120.400 -0.243 0.000 2.374 34 D HA 0.015 4.669 4.640 0.024 0.000 0.240 34 D C 1.378 177.584 176.300 -0.157 0.000 1.229 34 D CA -0.052 53.858 54.000 -0.150 0.000 0.895 34 D CB 1.268 42.021 40.800 -0.077 0.000 1.046 34 D HN 0.654 nan 8.370 nan 0.000 0.498 35 T N 1.264 115.711 114.554 -0.179 0.000 2.962 35 T HA -0.146 4.218 4.350 0.024 0.000 0.270 35 T C 1.515 176.120 174.700 -0.159 0.000 1.088 35 T CA 0.878 62.886 62.100 -0.155 0.000 1.127 35 T CB -0.080 68.715 68.868 -0.122 0.000 0.883 35 T HN 0.468 nan 8.240 nan 0.000 0.493 36 H N 0.742 119.826 119.070 0.022 0.000 2.482 36 H HA 0.150 4.720 4.556 0.024 0.000 0.286 36 H C 2.138 177.476 175.328 0.016 0.000 1.017 36 H CA 1.505 57.568 56.048 0.026 0.000 1.322 36 H CB -0.054 29.716 29.762 0.013 0.000 1.426 36 H HN 0.429 nan 8.280 nan 0.000 0.546 37 T N 0.496 115.104 114.554 0.090 0.000 3.035 37 T HA 0.191 4.555 4.350 0.024 0.000 0.259 37 T C 1.110 175.829 174.700 0.030 0.000 1.078 37 T CA 0.338 62.466 62.100 0.047 0.000 1.132 37 T CB -0.080 68.799 68.868 0.017 0.000 0.900 37 T HN 0.311 nan 8.240 nan 0.000 0.480 38 A N 2.053 124.885 122.820 0.020 0.000 2.540 38 A HA 0.299 4.633 4.320 0.024 0.000 0.239 38 A C 0.289 177.913 177.584 0.066 0.000 1.061 38 A CA 0.042 52.114 52.037 0.057 0.000 0.758 38 A CB -0.052 19.021 19.000 0.123 0.000 0.991 38 A HN 0.349 nan 8.150 nan 0.000 0.502 39 K N 2.334 122.773 120.400 0.065 0.000 2.211 39 K HA 0.318 4.652 4.320 0.024 0.000 0.275 39 K C -0.581 176.050 176.600 0.052 0.000 1.024 39 K CA -0.515 55.802 56.287 0.049 0.000 0.887 39 K CB 0.372 32.889 32.500 0.028 0.000 1.084 39 K HN 0.613 nan 8.250 nan 0.000 0.463 40 Y N 3.569 123.807 120.300 -0.102 0.000 2.721 40 Y HA 0.036 4.600 4.550 0.023 0.000 0.329 40 Y C -0.536 175.312 175.900 -0.087 0.000 1.211 40 Y CA 0.074 58.084 58.100 -0.150 0.000 1.512 40 Y CB 0.479 38.845 38.460 -0.156 0.000 1.249 40 Y HN 0.648 nan 8.280 nan 0.000 0.549 41 D N 9.186 129.288 120.400 -0.497 0.000 2.462 41 D HA 0.271 4.925 4.640 0.024 0.000 0.249 41 D C -2.098 173.776 176.300 -0.710 0.000 1.117 41 D CA -2.340 51.359 54.000 -0.502 0.000 0.900 41 D CB 1.284 41.977 40.800 -0.177 0.000 1.039 41 D HN 0.369 nan 8.370 nan 0.000 0.516 42 P HA -0.108 nan 4.420 nan 0.000 0.230 42 P C 1.109 178.289 177.300 -0.200 0.000 1.158 42 P CA 0.515 63.279 63.100 -0.559 0.000 0.769 42 P CB 0.133 31.601 31.700 -0.387 0.000 0.807 43 S N -1.177 114.412 115.700 -0.185 0.000 2.555 43 S HA 0.004 4.488 4.470 0.024 0.000 0.230 43 S C 0.822 175.401 174.600 -0.036 0.000 0.978 43 S CA -0.101 58.050 58.200 -0.083 0.000 0.934 43 S CB -1.093 62.065 63.200 -0.069 0.000 0.766 43 S HN 0.059 nan 8.310 nan 0.000 0.533 44 L N 2.205 123.406 121.223 -0.037 0.000 2.305 44 L HA 0.381 4.736 4.340 0.024 0.000 0.281 44 L C 0.233 177.148 176.870 0.074 0.000 1.085 44 L CA -0.678 54.188 54.840 0.044 0.000 0.813 44 L CB 1.055 43.156 42.059 0.070 0.000 1.157 44 L HN 0.121 nan 8.230 nan 0.000 0.436 45 K N 3.635 124.091 120.400 0.093 0.000 2.138 45 K HA 0.336 4.670 4.320 0.024 0.000 0.251 45 K C -2.332 174.353 176.600 0.142 0.000 1.015 45 K CA -1.555 54.782 56.287 0.084 0.000 0.917 45 K CB -0.079 32.450 32.500 0.047 0.000 1.021 45 K HN 0.278 nan 8.250 nan 0.000 0.485 46 P HA 0.005 nan 4.420 nan 0.000 0.269 46 P C -0.384 176.954 177.300 0.064 0.000 1.209 46 P CA -0.123 63.041 63.100 0.107 0.000 0.776 46 P CB 0.444 32.170 31.700 0.042 0.000 0.876 47 L N 1.487 122.745 121.223 0.058 0.000 2.483 47 L HA 0.107 4.461 4.340 0.024 0.000 0.276 47 L C 0.828 177.632 176.870 -0.110 0.000 1.213 47 L CA 0.536 55.313 54.840 -0.104 0.000 0.843 47 L CB 0.474 42.420 42.059 -0.188 0.000 1.107 47 L HN 0.408 nan 8.230 nan 0.000 0.487 48 S N 2.875 118.484 115.700 -0.151 0.000 2.594 48 S HA 0.435 4.919 4.470 0.024 0.000 0.322 48 S C -0.743 173.723 174.600 -0.224 0.000 1.085 48 S CA -0.714 57.397 58.200 -0.149 0.000 1.116 48 S CB 0.811 63.947 63.200 -0.106 0.000 0.979 48 S HN 0.282 nan 8.310 nan 0.000 0.465 49 V N 5.145 124.890 119.914 -0.281 0.000 2.350 49 V HA 0.467 4.601 4.120 0.024 0.000 0.276 49 V C -0.066 175.800 176.094 -0.379 0.000 1.028 49 V CA -0.509 61.508 62.300 -0.472 0.000 0.860 49 V CB 1.272 32.707 31.823 -0.646 0.000 0.990 49 V HN 0.884 nan 8.190 nan 0.000 0.453 50 S N 5.173 120.713 115.700 -0.267 0.000 2.532 50 S HA 0.461 4.946 4.470 0.024 0.000 0.256 50 S C -0.343 174.328 174.600 0.117 0.000 1.298 50 S CA -0.400 57.751 58.200 -0.081 0.000 1.166 50 S CB 0.284 63.464 63.200 -0.033 0.000 1.022 50 S HN 0.650 nan 8.310 nan 0.000 0.480 51 Y N 1.881 122.167 120.300 -0.023 0.000 2.531 51 Y HA 0.112 4.677 4.550 0.026 0.000 0.249 51 Y C 1.734 177.636 175.900 0.003 0.000 1.168 51 Y CA -1.479 56.612 58.100 -0.015 0.000 1.226 51 Y CB -0.242 38.204 38.460 -0.023 0.000 1.177 51 Y HN 0.566 nan 8.280 nan 0.000 0.527 52 D N -0.436 120.046 120.400 0.138 0.000 2.123 52 D HA -0.195 4.459 4.640 0.024 0.000 0.196 52 D C 0.873 177.219 176.300 0.077 0.000 0.992 52 D CA 1.216 55.265 54.000 0.082 0.000 0.833 52 D CB -0.067 40.761 40.800 0.045 0.000 0.954 52 D HN 0.232 nan 8.370 nan 0.000 0.455 53 Q N 0.476 120.325 119.800 0.081 0.000 2.212 53 Q HA 0.383 4.737 4.340 0.024 0.000 0.213 53 Q C 0.092 176.148 176.000 0.093 0.000 0.874 53 Q CA -0.237 55.608 55.803 0.071 0.000 0.965 53 Q CB 0.587 29.359 28.738 0.056 0.000 1.074 53 Q HN 0.339 nan 8.270 nan 0.000 0.473 54 A N 0.948 123.836 122.820 0.114 0.000 2.531 54 A HA 0.203 4.537 4.320 0.024 0.000 0.236 54 A C 0.147 177.866 177.584 0.225 0.000 1.062 54 A CA 0.492 52.628 52.037 0.166 0.000 0.760 54 A CB 0.255 19.329 19.000 0.122 0.000 0.995 54 A HN 0.107 nan 8.150 nan 0.000 0.501 55 T N 2.707 117.436 114.554 0.291 0.000 3.060 55 T HA 0.408 4.772 4.350 0.024 0.000 0.367 55 T C 0.341 175.095 174.700 0.089 0.000 1.229 55 T CA 0.033 62.234 62.100 0.169 0.000 1.104 55 T CB 0.084 69.016 68.868 0.106 0.000 1.083 55 T HN 0.937 nan 8.240 nan 0.000 0.524 56 S N 2.957 118.583 115.700 -0.124 0.000 2.585 56 S HA 0.465 4.949 4.470 0.024 0.000 0.273 56 S C 0.882 175.316 174.600 -0.277 0.000 1.339 56 S CA -0.725 57.102 58.200 -0.621 0.000 1.028 56 S CB 0.865 63.716 63.200 -0.582 0.000 0.906 56 S HN 0.569 nan 8.310 nan 0.000 0.528 57 L N 0.332 121.400 121.223 -0.257 0.000 2.663 57 L HA 0.483 4.837 4.340 0.024 0.000 0.218 57 L C 1.169 178.009 176.870 -0.050 0.000 1.043 57 L CA 0.016 54.791 54.840 -0.108 0.000 0.876 57 L CB 0.237 42.254 42.059 -0.070 0.000 1.263 57 L HN 0.708 nan 8.230 nan 0.000 0.486 58 R N -0.081 120.384 120.500 -0.060 0.000 2.710 58 R HA 0.545 4.899 4.340 0.024 0.000 0.270 58 R C -2.023 174.225 176.300 -0.087 0.000 1.021 58 R CA -0.563 55.521 56.100 -0.026 0.000 0.889 58 R CB 2.870 33.142 30.300 -0.048 0.000 1.243 58 R HN -0.024 nan 8.270 nan 0.000 0.464 59 I N 3.675 124.170 120.570 -0.125 0.000 2.498 59 I HA 0.458 4.642 4.170 0.024 0.000 0.290 59 I C -1.780 174.242 176.117 -0.158 0.000 1.032 59 I CA -1.084 60.063 61.300 -0.255 0.000 1.073 59 I CB 1.734 39.394 38.000 -0.566 0.000 1.251 59 I HN 0.566 nan 8.210 nan 0.000 0.426 60 L N 8.051 129.211 121.223 -0.106 0.000 2.385 60 L HA 0.530 4.884 4.340 0.024 0.000 0.273 60 L C -1.053 175.804 176.870 -0.023 0.000 0.990 60 L CA -0.280 54.520 54.840 -0.067 0.000 0.821 60 L CB 1.662 43.683 42.059 -0.064 0.000 1.279 60 L HN 0.601 nan 8.230 nan 0.000 0.412 61 N N 2.821 121.508 118.700 -0.021 0.000 2.406 61 N HA 0.118 4.872 4.740 0.024 0.000 0.251 61 N C -0.148 175.345 175.510 -0.028 0.000 1.069 61 N CA -0.133 52.924 53.050 0.012 0.000 0.947 61 N CB 0.607 39.102 38.487 0.014 0.000 1.111 61 N HN 0.782 nan 8.380 nan 0.000 0.497 62 N N 2.981 121.626 118.700 -0.092 0.000 2.268 62 N HA 0.167 4.921 4.740 0.024 0.000 0.204 62 N C 1.046 176.486 175.510 -0.116 0.000 1.124 62 N CA 0.256 53.222 53.050 -0.139 0.000 0.838 62 N CB 0.160 38.496 38.487 -0.251 0.000 0.994 62 N HN 0.631 nan 8.380 nan 0.000 0.489 63 G N 0.553 109.342 108.800 -0.018 0.000 2.217 63 G HA2 -0.314 3.660 3.960 0.024 0.000 0.246 63 G HA3 -0.314 3.660 3.960 0.024 0.000 0.246 63 G C 0.580 175.636 174.900 0.260 0.000 0.990 63 G CA 0.500 45.666 45.100 0.111 0.000 0.627 63 G HN 0.735 nan 8.290 nan 0.000 0.522 64 H N -1.383 117.803 119.070 0.194 0.000 3.680 64 H HA 0.712 5.290 4.556 0.038 0.000 0.260 64 H C 0.615 176.067 175.328 0.206 0.000 1.183 64 H CA 0.871 57.108 56.048 0.314 0.000 1.159 64 H CB 0.165 30.067 29.762 0.233 0.000 1.567 64 H HN 1.481 nan 8.280 nan 0.000 0.648 65 A N 1.142 123.923 122.820 -0.065 0.000 2.483 65 A HA 0.499 4.833 4.320 0.024 0.000 0.306 65 A C -1.969 175.628 177.584 0.022 0.000 1.137 65 A CA -0.686 51.318 52.037 -0.055 0.000 0.626 65 A CB 0.468 19.366 19.000 -0.170 0.000 1.352 65 A HN 0.235 nan 8.150 nan 0.000 0.508 66 F N 0.098 120.091 119.950 0.073 0.000 2.495 66 F HA 0.831 5.359 4.527 0.002 0.000 0.327 66 F C -0.560 175.218 175.800 -0.036 0.000 1.103 66 F CA -1.140 56.832 58.000 -0.046 0.000 0.949 66 F CB 1.356 40.288 39.000 -0.113 0.000 1.142 66 F HN 0.286 nan 8.300 nan 0.000 0.457 67 N N 2.195 120.915 118.700 0.033 0.000 2.400 67 N HA 0.423 5.177 4.740 0.024 0.000 0.288 67 N C -1.198 174.216 175.510 -0.159 0.000 1.024 67 N CA -0.653 52.360 53.050 -0.063 0.000 0.894 67 N CB 2.366 40.810 38.487 -0.073 0.000 1.173 67 N HN 0.538 nan 8.380 nan 0.000 0.487 68 V N 2.358 122.028 119.914 -0.407 0.000 2.385 68 V HA 0.196 4.330 4.120 0.024 0.000 0.269 68 V C 0.425 176.300 176.094 -0.365 0.000 1.043 68 V CA -0.443 61.513 62.300 -0.573 0.000 0.906 68 V CB 0.346 31.496 31.823 -1.122 0.000 0.995 68 V HN 0.527 nan 8.190 nan 0.000 0.467 69 E N 3.985 124.023 120.200 -0.270 0.000 2.242 69 E HA 0.624 4.988 4.350 0.024 0.000 0.275 69 E C -1.289 175.165 176.600 -0.243 0.000 1.002 69 E CA -0.400 55.931 56.400 -0.115 0.000 0.841 69 E CB 1.771 31.421 29.700 -0.084 0.000 1.109 69 E HN 0.494 nan 8.360 nan 0.000 0.394 70 F N 0.473 120.411 119.950 -0.021 0.000 2.579 70 F HA 0.174 4.715 4.527 0.023 0.000 0.324 70 F C 0.210 176.031 175.800 0.033 0.000 1.058 70 F CA -1.092 56.915 58.000 0.013 0.000 0.944 70 F CB 1.286 40.285 39.000 -0.001 0.000 1.245 70 F HN 0.301 nan 8.300 nan 0.000 0.477 71 D N 1.536 122.059 120.400 0.205 0.000 2.346 71 D HA 0.071 4.726 4.640 0.024 0.000 0.260 71 D C -0.074 176.338 176.300 0.187 0.000 1.252 71 D CA 0.016 54.112 54.000 0.159 0.000 0.895 71 D CB 0.342 41.210 40.800 0.113 0.000 1.097 71 D HN 0.504 nan 8.370 nan 0.000 0.489 72 D N 0.943 121.471 120.400 0.212 0.000 2.559 72 D HA -0.032 4.622 4.640 0.024 0.000 0.234 72 D C 0.719 177.185 176.300 0.278 0.000 1.226 72 D CA -0.230 53.918 54.000 0.247 0.000 0.830 72 D CB -0.361 40.699 40.800 0.434 0.000 1.028 72 D HN 0.176 nan 8.370 nan 0.000 0.492 73 S N -1.245 114.571 115.700 0.193 0.000 2.575 73 S HA 0.126 4.610 4.470 0.024 0.000 0.215 73 S C 0.577 175.253 174.600 0.126 0.000 0.966 73 S CA -0.214 58.090 58.200 0.175 0.000 0.911 73 S CB 0.056 63.331 63.200 0.125 0.000 0.780 73 S HN 0.255 nan 8.310 nan 0.000 0.514 74 Q N -0.032 119.825 119.800 0.095 0.000 2.511 74 Q HA 0.314 4.668 4.340 0.024 0.000 0.289 74 Q C -1.877 174.134 176.000 0.018 0.000 1.021 74 Q CA -0.902 54.934 55.803 0.054 0.000 0.785 74 Q CB 1.088 29.855 28.738 0.049 0.000 1.472 74 Q HN 0.043 nan 8.270 nan 0.000 0.411 75 D N 1.426 121.823 120.400 -0.005 0.000 2.767 75 D HA 0.063 4.717 4.640 0.024 0.000 0.231 75 D C 0.296 176.599 176.300 0.004 0.000 1.105 75 D CA 0.518 54.501 54.000 -0.028 0.000 1.024 75 D CB 0.229 41.006 40.800 -0.038 0.000 1.123 75 D HN 0.260 nan 8.370 nan 0.000 0.470 76 K N 0.143 120.556 120.400 0.023 0.000 2.211 76 K HA 0.187 4.521 4.320 0.024 0.000 0.201 76 K C 0.523 177.161 176.600 0.064 0.000 1.052 76 K CA 0.405 56.721 56.287 0.048 0.000 0.973 76 K CB 0.614 33.156 32.500 0.071 0.000 0.766 76 K HN 0.140 nan 8.250 nan 0.000 0.466 77 A N 1.471 124.321 122.820 0.051 0.000 2.522 77 A HA 0.448 4.782 4.320 0.024 0.000 0.285 77 A C -0.760 176.920 177.584 0.159 0.000 1.198 77 A CA -0.719 51.375 52.037 0.096 0.000 0.742 77 A CB 0.666 19.574 19.000 -0.153 0.000 1.176 77 A HN -0.003 nan 8.150 nan 0.000 0.444 78 V N 0.274 120.310 119.914 0.202 0.000 2.962 78 V HA 0.912 5.046 4.120 0.024 0.000 0.313 78 V C -1.056 175.064 176.094 0.044 0.000 1.099 78 V CA -1.050 61.323 62.300 0.123 0.000 0.971 78 V CB 1.741 33.572 31.823 0.013 0.000 1.028 78 V HN 0.859 nan 8.190 nan 0.000 0.430 79 L N 3.531 124.717 121.223 -0.062 0.000 2.329 79 L HA 0.874 5.228 4.340 0.024 0.000 0.279 79 L C -0.248 176.528 176.870 -0.156 0.000 1.014 79 L CA 0.001 54.682 54.840 -0.266 0.000 0.814 79 L CB 1.383 43.028 42.059 -0.690 0.000 1.257 79 L HN 1.108 nan 8.230 nan 0.000 0.424 80 K N 3.051 123.351 120.400 -0.167 0.000 2.499 80 K HA 0.932 5.266 4.320 0.024 0.000 0.277 80 K C -0.186 176.337 176.600 -0.127 0.000 1.025 80 K CA -0.508 55.721 56.287 -0.095 0.000 0.900 80 K CB 1.153 33.621 32.500 -0.053 0.000 1.494 80 K HN 0.985 nan 8.250 nan 0.000 0.442 81 G N -0.375 108.377 108.800 -0.080 0.000 2.632 81 G HA2 0.174 4.148 3.960 0.024 0.000 0.224 81 G HA3 0.174 4.148 3.960 0.024 0.000 0.224 81 G C 0.590 175.432 174.900 -0.097 0.000 1.341 81 G CA 0.314 45.372 45.100 -0.069 0.000 0.880 81 G HN 1.798 nan 8.290 nan 0.000 0.566 82 G N -0.605 108.167 108.800 -0.046 0.000 2.634 82 G HA2 -0.067 3.907 3.960 0.024 0.000 0.309 82 G HA3 -0.067 3.907 3.960 0.024 0.000 0.309 82 G C -0.347 174.567 174.900 0.023 0.000 1.265 82 G CA 1.797 46.894 45.100 -0.005 0.000 0.998 82 G HN 1.562 nan 8.290 nan 0.000 0.551 83 P HA 0.258 nan 4.420 nan 0.000 0.255 83 P C 0.692 177.975 177.300 -0.029 0.000 1.248 83 P CA 0.295 63.404 63.100 0.014 0.000 0.807 83 P CB 0.014 31.730 31.700 0.027 0.000 1.150 84 L N 0.418 121.593 121.223 -0.080 0.000 2.350 84 L HA 0.331 4.685 4.340 0.024 0.000 0.275 84 L C 0.769 177.663 176.870 0.039 0.000 1.099 84 L CA -0.355 54.457 54.840 -0.047 0.000 0.808 84 L CB 0.582 42.544 42.059 -0.161 0.000 1.149 84 L HN -0.110 nan 8.230 nan 0.000 0.442 85 D N 1.820 122.283 120.400 0.105 0.000 2.232 85 D HA 0.449 5.103 4.640 0.024 0.000 0.242 85 D C 0.292 176.652 176.300 0.100 0.000 1.093 85 D CA 0.657 54.706 54.000 0.080 0.000 0.845 85 D CB 1.532 42.367 40.800 0.059 0.000 1.124 85 D HN 0.715 nan 8.370 nan 0.000 0.467 86 G N 2.887 111.709 108.800 0.036 0.000 2.660 86 G HA2 -0.174 3.800 3.960 0.024 0.000 0.215 86 G HA3 -0.174 3.800 3.960 0.024 0.000 0.215 86 G C -0.570 174.346 174.900 0.027 0.000 1.345 86 G CA -0.429 44.659 45.100 -0.019 0.000 0.877 86 G HN 0.555 nan 8.290 nan 0.000 0.549 87 T N 0.596 115.101 114.554 -0.081 0.000 2.829 87 T HA 0.644 5.008 4.350 0.024 0.000 0.280 87 T C -1.293 173.313 174.700 -0.155 0.000 0.999 87 T CA -0.104 61.968 62.100 -0.047 0.000 0.983 87 T CB 1.363 70.174 68.868 -0.095 0.000 0.968 87 T HN 0.541 nan 8.240 nan 0.000 0.446 88 Y N 1.567 121.770 120.300 -0.162 0.000 2.350 88 Y HA 0.491 5.054 4.550 0.022 0.000 0.338 88 Y C 0.671 176.463 175.900 -0.180 0.000 0.961 88 Y CA -1.140 56.857 58.100 -0.172 0.000 1.100 88 Y CB 1.345 39.746 38.460 -0.100 0.000 1.179 88 Y HN 0.326 nan 8.280 nan 0.000 0.454 89 R N 2.586 122.901 120.500 -0.309 0.000 2.297 89 R HA 0.373 4.727 4.340 0.024 0.000 0.308 89 R C -0.900 175.279 176.300 -0.202 0.000 1.029 89 R CA -1.152 54.733 56.100 -0.358 0.000 0.929 89 R CB 1.332 31.161 30.300 -0.784 0.000 1.046 89 R HN 0.549 nan 8.270 nan 0.000 0.461 90 L N 4.234 125.412 121.223 -0.076 0.000 2.462 90 L HA 0.053 4.407 4.340 0.024 0.000 0.272 90 L C 0.660 177.451 176.870 -0.132 0.000 1.166 90 L CA 0.854 55.505 54.840 -0.314 0.000 0.880 90 L CB 0.454 42.187 42.059 -0.543 0.000 1.142 90 L HN 0.787 nan 8.230 nan 0.000 0.473 91 I N 2.355 122.913 120.570 -0.019 0.000 3.718 91 I HA 0.171 4.356 4.170 0.024 0.000 0.297 91 I C -0.373 175.829 176.117 0.142 0.000 1.220 91 I CA 0.036 61.431 61.300 0.159 0.000 1.381 91 I CB 0.296 38.458 38.000 0.271 0.000 1.238 91 I HN 0.883 nan 8.210 nan 0.000 0.448 92 Q N 0.482 120.327 119.800 0.075 0.000 2.578 92 Q HA 0.392 4.746 4.340 0.024 0.000 0.284 92 Q C -1.205 174.869 176.000 0.124 0.000 0.960 92 Q CA -0.779 55.103 55.803 0.131 0.000 0.809 92 Q CB 1.255 30.020 28.738 0.044 0.000 1.462 92 Q HN 0.174 nan 8.270 nan 0.000 0.392 93 F N -1.170 118.858 119.950 0.131 0.000 2.593 93 F HA 0.939 5.484 4.527 0.030 0.000 0.320 93 F C -0.605 175.159 175.800 -0.061 0.000 1.060 93 F CA -0.636 57.335 58.000 -0.049 0.000 0.940 93 F CB 1.887 40.816 39.000 -0.118 0.000 1.268 93 F HN 0.865 nan 8.300 nan 0.000 0.475 94 H N -0.722 118.388 119.070 0.067 0.000 2.933 94 H HA 0.628 5.202 4.556 0.030 0.000 0.310 94 H C -2.275 172.834 175.328 -0.365 0.000 1.351 94 H CA -1.144 54.792 56.048 -0.186 0.000 1.137 94 H CB 1.710 31.370 29.762 -0.169 0.000 1.853 94 H HN 0.653 nan 8.280 nan 0.000 0.539 95 F N -0.188 119.679 119.950 -0.138 0.000 2.611 95 F HA 0.464 5.001 4.527 0.016 0.000 0.324 95 F C 0.159 175.962 175.800 0.005 0.000 1.061 95 F CA -0.699 57.312 58.000 0.017 0.000 0.954 95 F CB 1.878 40.959 39.000 0.135 0.000 1.301 95 F HN 0.409 nan 8.300 nan 0.000 0.482 96 H N 0.159 119.534 119.070 0.509 0.000 2.538 96 H HA 0.404 4.977 4.556 0.029 0.000 0.353 96 H C -1.410 174.241 175.328 0.538 0.000 1.109 96 H CA -0.861 55.385 56.048 0.329 0.000 1.192 96 H CB 2.090 32.007 29.762 0.259 0.000 1.555 96 H HN 0.820 nan 8.280 nan 0.000 0.518 97 W N 1.283 122.823 121.300 0.400 0.000 2.988 97 W HA 0.653 5.317 4.660 0.006 0.000 0.355 97 W C -0.901 175.833 176.519 0.358 0.000 1.233 97 W CA -1.366 56.184 57.345 0.341 0.000 1.176 97 W CB 0.487 30.177 29.460 0.384 0.000 1.477 97 W HN 0.695 nan 8.180 nan 0.000 0.582 98 G N -0.163 108.936 108.800 0.498 0.000 2.552 98 G HA2 0.419 4.393 3.960 0.024 0.000 0.324 98 G HA3 0.419 4.393 3.960 0.024 0.000 0.324 98 G C 0.350 175.484 174.900 0.391 0.000 1.217 98 G CA -0.402 44.937 45.100 0.398 0.000 0.989 98 G HN 0.959 nan 8.290 nan 0.000 0.490 99 S N -1.244 114.640 115.700 0.308 0.000 2.489 99 S HA 0.221 4.705 4.470 0.024 0.000 0.228 99 S C 0.713 175.422 174.600 0.183 0.000 0.995 99 S CA 0.245 58.587 58.200 0.236 0.000 0.934 99 S CB -0.297 63.021 63.200 0.197 0.000 0.771 99 S HN 0.319 nan 8.310 nan 0.000 0.522 100 L N 0.544 121.868 121.223 0.169 0.000 2.376 100 L HA 0.456 4.810 4.340 0.024 0.000 0.258 100 L C -0.183 176.742 176.870 0.092 0.000 1.013 100 L CA -0.888 54.019 54.840 0.111 0.000 0.822 100 L CB 1.766 43.880 42.059 0.091 0.000 1.388 100 L HN -0.165 nan 8.230 nan 0.000 0.413 101 D N 1.174 121.608 120.400 0.056 0.000 2.264 101 D HA -0.074 4.580 4.640 0.024 0.000 0.208 101 D C 1.724 178.033 176.300 0.014 0.000 0.966 101 D CA 1.158 55.182 54.000 0.040 0.000 0.864 101 D CB 0.112 40.923 40.800 0.019 0.000 0.933 101 D HN 0.816 nan 8.370 nan 0.000 0.499 102 G N 0.081 108.882 108.800 0.002 0.000 2.848 102 G HA2 -0.060 3.914 3.960 0.024 0.000 0.208 102 G HA3 -0.060 3.914 3.960 0.024 0.000 0.208 102 G C 0.524 175.377 174.900 -0.078 0.000 1.152 102 G CA 0.113 45.189 45.100 -0.039 0.000 0.789 102 G HN 0.372 nan 8.290 nan 0.000 0.531 103 Q N -3.508 116.252 119.800 -0.067 0.000 2.590 103 Q HA 0.592 4.946 4.340 0.024 0.000 0.295 103 Q C 0.098 175.960 176.000 -0.231 0.000 0.973 103 Q CA -0.489 55.179 55.803 -0.226 0.000 0.768 103 Q CB 1.444 30.100 28.738 -0.136 0.000 1.479 103 Q HN 0.393 nan 8.270 nan 0.000 0.419 104 G N 0.542 108.936 108.800 -0.677 0.000 3.211 104 G HA2 -0.171 3.804 3.960 0.024 0.000 0.202 104 G HA3 -0.171 3.804 3.960 0.024 0.000 0.202 104 G C 0.091 174.837 174.900 -0.256 0.000 1.035 104 G CA 0.089 44.974 45.100 -0.359 0.000 0.846 104 G HN 1.149 nan 8.290 nan 0.000 0.464 105 S N 0.452 116.052 115.700 -0.166 0.000 2.593 105 S HA 0.600 5.084 4.470 0.024 0.000 0.269 105 S C 0.831 175.418 174.600 -0.021 0.000 1.334 105 S CA 0.664 58.924 58.200 0.100 0.000 1.015 105 S CB 2.108 65.530 63.200 0.369 0.000 0.912 105 S HN 0.374 nan 8.310 nan 0.000 0.541 106 E N 0.521 120.809 120.200 0.148 0.000 2.079 106 E HA 0.043 4.407 4.350 0.024 0.000 0.191 106 E C -0.100 176.478 176.600 -0.037 0.000 0.961 106 E CA 0.371 56.810 56.400 0.065 0.000 0.823 106 E CB -0.193 29.480 29.700 -0.046 0.000 0.789 106 E HN 0.774 nan 8.360 nan 0.000 0.459 107 H N 0.730 119.903 119.070 0.171 0.000 2.771 107 H HA 0.095 4.665 4.556 0.023 0.000 0.364 107 H C 0.124 175.594 175.328 0.237 0.000 1.133 107 H CA 0.587 56.748 56.048 0.189 0.000 1.423 107 H CB 0.797 30.722 29.762 0.272 0.000 1.425 107 H HN 0.044 nan 8.280 nan 0.000 0.606 108 T N -1.101 113.561 114.554 0.181 0.000 2.916 108 T HA 0.621 4.985 4.350 0.024 0.000 0.292 108 T C -0.863 173.805 174.700 -0.055 0.000 1.055 108 T CA -1.036 61.070 62.100 0.009 0.000 1.009 108 T CB 1.280 70.108 68.868 -0.067 0.000 1.118 108 T HN 0.277 nan 8.240 nan 0.000 0.497 109 V N 2.302 122.126 119.914 -0.151 0.000 2.376 109 V HA 0.342 4.476 4.120 0.024 0.000 0.287 109 V C -0.530 175.471 176.094 -0.154 0.000 1.015 109 V CA -0.723 61.465 62.300 -0.187 0.000 0.834 109 V CB 0.839 32.581 31.823 -0.134 0.000 1.001 109 V HN 1.111 nan 8.190 nan 0.000 0.428 110 D N 4.957 125.269 120.400 -0.146 0.000 2.701 110 D HA -0.192 4.462 4.640 0.024 0.000 0.235 110 D C 1.065 177.310 176.300 -0.092 0.000 1.155 110 D CA 0.972 54.917 54.000 -0.091 0.000 0.649 110 D CB -0.449 40.323 40.800 -0.047 0.000 1.050 110 D HN 0.831 nan 8.370 nan 0.000 0.425 111 K N -2.831 117.507 120.400 -0.105 0.000 3.547 111 K HA -0.263 4.072 4.320 0.024 0.000 0.309 111 K C 0.581 177.099 176.600 -0.137 0.000 1.324 111 K CA 1.276 57.502 56.287 -0.100 0.000 0.988 111 K CB -1.430 31.025 32.500 -0.074 0.000 1.261 111 K HN 0.593 nan 8.250 nan 0.000 0.444 112 K N 2.519 122.810 120.400 -0.182 0.000 2.416 112 K HA 0.090 4.424 4.320 0.024 0.000 0.283 112 K C -0.407 175.993 176.600 -0.333 0.000 1.037 112 K CA 0.274 56.393 56.287 -0.280 0.000 0.995 112 K CB 0.461 32.737 32.500 -0.373 0.000 0.938 112 K HN -0.004 nan 8.250 nan 0.000 0.475 113 K N 3.658 123.862 120.400 -0.326 0.000 2.183 113 K HA 0.177 4.512 4.320 0.024 0.000 0.274 113 K C -0.874 175.515 176.600 -0.352 0.000 1.009 113 K CA -0.563 55.548 56.287 -0.293 0.000 0.888 113 K CB 0.863 33.188 32.500 -0.291 0.000 1.078 113 K HN 0.397 nan 8.250 nan 0.000 0.459 114 Y N 0.024 120.218 120.300 -0.178 0.000 2.392 114 Y HA 0.171 4.735 4.550 0.023 0.000 0.323 114 Y C 1.464 177.351 175.900 -0.022 0.000 1.291 114 Y CA -0.272 57.782 58.100 -0.076 0.000 1.345 114 Y CB 0.979 39.443 38.460 0.006 0.000 1.320 114 Y HN 0.722 nan 8.280 nan 0.000 0.518 115 A N 0.877 123.823 122.820 0.210 0.000 2.015 115 A HA 0.319 4.654 4.320 0.024 0.000 0.219 115 A C 0.827 178.556 177.584 0.242 0.000 1.163 115 A CA 1.667 53.798 52.037 0.157 0.000 0.646 115 A CB -0.565 18.509 19.000 0.123 0.000 0.806 115 A HN 0.751 nan 8.150 nan 0.000 0.448 116 A N -1.764 121.248 122.820 0.319 0.000 2.564 116 A HA 0.669 5.003 4.320 0.024 0.000 0.291 116 A C -1.016 176.831 177.584 0.439 0.000 1.102 116 A CA -0.233 52.061 52.037 0.429 0.000 0.660 116 A CB 0.769 20.065 19.000 0.494 0.000 1.283 116 A HN 0.222 nan 8.150 nan 0.000 0.430 117 E N 0.041 120.516 120.200 0.458 0.000 2.278 117 E HA 0.502 4.866 4.350 0.024 0.000 0.272 117 E C -1.973 174.731 176.600 0.173 0.000 0.890 117 E CA -0.653 55.921 56.400 0.290 0.000 0.770 117 E CB 1.744 31.581 29.700 0.228 0.000 1.212 117 E HN 0.755 nan 8.360 nan 0.000 0.415 118 L N 4.655 125.906 121.223 0.048 0.000 2.292 118 L HA 0.405 4.759 4.340 0.024 0.000 0.284 118 L C -1.419 175.362 176.870 -0.149 0.000 1.065 118 L CA -0.001 54.660 54.840 -0.298 0.000 0.806 118 L CB 0.859 42.730 42.059 -0.313 0.000 1.175 118 L HN 0.623 nan 8.230 nan 0.000 0.431 119 H N 5.531 124.424 119.070 -0.295 0.000 2.587 119 H HA 0.450 5.020 4.556 0.022 0.000 0.325 119 H C -1.026 174.164 175.328 -0.230 0.000 1.012 119 H CA -0.878 55.054 56.048 -0.193 0.000 1.213 119 H CB 1.323 30.969 29.762 -0.194 0.000 1.431 119 H HN 0.496 nan 8.280 nan 0.000 0.492 120 L N 4.667 125.916 121.223 0.042 0.000 2.255 120 L HA 0.244 4.598 4.340 0.024 0.000 0.289 120 L C -0.410 176.427 176.870 -0.055 0.000 1.046 120 L CA -0.586 54.262 54.840 0.013 0.000 0.816 120 L CB 1.024 43.142 42.059 0.099 0.000 1.197 120 L HN 0.364 nan 8.230 nan 0.000 0.427 121 V N 3.006 122.844 119.914 -0.126 0.000 2.407 121 V HA 0.380 4.514 4.120 0.024 0.000 0.278 121 V C -0.495 175.504 176.094 -0.158 0.000 1.037 121 V CA -0.619 61.669 62.300 -0.019 0.000 0.900 121 V CB 0.925 32.841 31.823 0.154 0.000 0.983 121 V HN 0.642 nan 8.190 nan 0.000 0.459 122 H N 3.477 122.635 119.070 0.147 0.000 2.768 122 H HA 0.646 5.218 4.556 0.026 0.000 0.371 122 H C -0.789 174.766 175.328 0.379 0.000 1.151 122 H CA -0.693 55.459 56.048 0.174 0.000 1.165 122 H CB 1.586 31.398 29.762 0.084 0.000 1.722 122 H HN 0.779 nan 8.280 nan 0.000 0.543 123 W N 1.232 122.775 121.300 0.405 0.000 2.761 123 W HA 0.444 5.117 4.660 0.022 0.000 0.340 123 W C -0.783 175.780 176.519 0.073 0.000 1.072 123 W CA -0.894 56.631 57.345 0.299 0.000 1.215 123 W CB 1.063 30.692 29.460 0.282 0.000 1.420 123 W HN 0.443 nan 8.180 nan 0.000 0.519 124 N N 2.911 121.650 118.700 0.065 0.000 2.431 124 N HA 0.034 4.788 4.740 0.024 0.000 0.265 124 N C 0.487 175.923 175.510 -0.124 0.000 1.184 124 N CA 0.492 53.205 53.050 -0.562 0.000 0.943 124 N CB 1.000 39.177 38.487 -0.516 0.000 1.080 124 N HN 0.528 nan 8.380 nan 0.000 0.477 128 Y N 1.584 121.933 120.300 0.082 0.000 2.458 128 Y HA 0.369 4.933 4.550 0.023 0.000 0.256 128 Y C 1.772 177.713 175.900 0.067 0.000 1.159 128 Y CA 0.454 58.589 58.100 0.057 0.000 1.261 128 Y CB 1.222 39.694 38.460 0.020 0.000 1.119 128 Y HN 0.442 nan 8.280 nan 0.000 0.524 129 G N 0.609 109.590 108.800 0.301 0.000 2.458 129 G HA2 -0.336 3.638 3.960 0.024 0.000 0.237 129 G HA3 -0.336 3.638 3.960 0.024 0.000 0.237 129 G C -0.042 174.863 174.900 0.007 0.000 1.113 129 G CA 0.728 45.959 45.100 0.218 0.000 0.655 129 G HN 0.500 nan 8.290 nan 0.000 0.513 130 D N -2.118 118.060 120.400 -0.370 0.000 2.665 130 D HA 0.534 5.188 4.640 0.024 0.000 0.287 130 D C 0.512 176.209 176.300 -1.005 0.000 1.266 130 D CA -0.252 53.151 54.000 -0.995 0.000 0.830 130 D CB -0.174 40.366 40.800 -0.433 0.000 1.356 130 D HN 0.267 nan 8.370 nan 0.000 0.437 131 F N 0.797 119.983 119.950 -1.272 0.000 2.134 131 F HA 0.118 4.662 4.527 0.028 0.000 0.299 131 F C 2.167 177.761 175.800 -0.344 0.000 1.097 131 F CA 2.419 59.949 58.000 -0.783 0.000 1.264 131 F CB -0.373 38.270 39.000 -0.596 0.000 1.001 131 F HN 0.511 nan 8.300 nan 0.000 0.479 132 G N 0.266 108.953 108.800 -0.188 0.000 2.432 132 G HA2 -0.213 3.761 3.960 0.024 0.000 0.219 132 G HA3 -0.213 3.761 3.960 0.024 0.000 0.219 132 G C 1.736 176.497 174.900 -0.232 0.000 1.135 132 G CA 0.591 45.589 45.100 -0.170 0.000 0.767 132 G HN 0.166 nan 8.290 nan 0.000 0.550 133 K N 0.824 121.090 120.400 -0.224 0.000 2.116 133 K HA 0.189 4.523 4.320 0.024 0.000 0.203 133 K C 2.837 179.261 176.600 -0.294 0.000 1.052 133 K CA 1.002 57.171 56.287 -0.197 0.000 0.952 133 K CB -0.666 31.773 32.500 -0.101 0.000 0.729 133 K HN 0.242 nan 8.250 nan 0.000 0.446 134 A N 1.408 124.055 122.820 -0.288 0.000 1.933 134 A HA -0.116 4.218 4.320 0.024 0.000 0.218 134 A C 2.178 179.546 177.584 -0.361 0.000 1.175 134 A CA 1.781 53.663 52.037 -0.258 0.000 0.628 134 A CB -0.739 18.272 19.000 0.018 0.000 0.814 134 A HN 0.150 nan 8.150 nan 0.000 0.444 135 V N -2.259 117.372 119.914 -0.470 0.000 3.305 135 V HA -0.124 4.010 4.120 0.024 0.000 0.269 135 V C 1.357 177.294 176.094 -0.262 0.000 1.157 135 V CA 1.595 63.662 62.300 -0.388 0.000 1.157 135 V CB -0.981 30.564 31.823 -0.464 0.000 0.772 135 V HN 0.633 nan 8.190 nan 0.000 0.498 136 Q N 0.090 119.725 119.800 -0.276 0.000 2.320 136 Q HA 0.257 4.611 4.340 0.024 0.000 0.201 136 Q C -0.108 175.746 176.000 -0.243 0.000 0.910 136 Q CA 0.122 55.796 55.803 -0.215 0.000 0.946 136 Q CB 0.346 28.968 28.738 -0.192 0.000 1.062 136 Q HN 0.651 nan 8.270 nan 0.000 0.503 137 Q N 0.759 120.369 119.800 -0.317 0.000 2.377 137 Q HA 0.245 4.599 4.340 0.024 0.000 0.271 137 Q C -1.905 174.009 176.000 -0.144 0.000 1.077 137 Q CA -2.121 53.489 55.803 -0.322 0.000 0.820 137 Q CB 1.753 30.032 28.738 -0.765 0.000 1.347 137 Q HN -0.113 nan 8.270 nan 0.000 0.444 138 P HA -0.120 nan 4.420 nan 0.000 0.223 138 P C 0.089 177.417 177.300 0.048 0.000 1.151 138 P CA 1.205 64.307 63.100 0.003 0.000 0.787 138 P CB 0.373 32.088 31.700 0.025 0.000 0.788 139 D N -1.256 119.207 120.400 0.104 0.000 2.643 139 D HA 0.157 4.811 4.640 0.024 0.000 0.244 139 D C 1.548 178.035 176.300 0.312 0.000 1.257 139 D CA -0.540 53.582 54.000 0.203 0.000 0.831 139 D CB -0.883 40.056 40.800 0.230 0.000 1.043 139 D HN 0.015 nan 8.370 nan 0.000 0.488 140 G N 0.118 109.021 108.800 0.172 0.000 2.408 140 G HA2 0.130 4.104 3.960 0.024 0.000 0.215 140 G HA3 0.130 4.104 3.960 0.024 0.000 0.215 140 G C 0.602 175.688 174.900 0.310 0.000 1.156 140 G CA 0.221 45.428 45.100 0.179 0.000 0.793 140 G HN 0.288 nan 8.290 nan 0.000 0.535 141 L N -0.171 121.206 121.223 0.257 0.000 2.354 141 L HA 0.738 5.093 4.340 0.024 0.000 0.264 141 L C -0.729 176.186 176.870 0.075 0.000 1.008 141 L CA -1.128 53.867 54.840 0.259 0.000 0.819 141 L CB 2.447 44.551 42.059 0.076 0.000 1.339 141 L HN 0.048 nan 8.230 nan 0.000 0.420 142 A N 2.080 124.879 122.820 -0.034 0.000 2.353 142 A HA 0.732 5.066 4.320 0.024 0.000 0.299 142 A C -1.093 176.350 177.584 -0.236 0.000 1.089 142 A CA -0.432 51.358 52.037 -0.412 0.000 0.736 142 A CB 1.513 19.960 19.000 -0.921 0.000 1.195 142 A HN 0.339 nan 8.150 nan 0.000 0.447 143 V N 3.435 123.057 119.914 -0.486 0.000 2.409 143 V HA 0.365 4.499 4.120 0.024 0.000 0.291 143 V C -0.508 175.408 176.094 -0.297 0.000 1.020 143 V CA -0.545 61.475 62.300 -0.467 0.000 0.848 143 V CB 1.395 32.574 31.823 -1.074 0.000 0.990 143 V HN 0.811 nan 8.190 nan 0.000 0.430 144 L N 5.184 126.379 121.223 -0.046 0.000 2.260 144 L HA 0.760 5.114 4.340 0.024 0.000 0.289 144 L C 0.605 177.543 176.870 0.114 0.000 1.057 144 L CA 0.438 55.283 54.840 0.008 0.000 0.811 144 L CB 0.728 42.809 42.059 0.038 0.000 1.184 144 L HN 0.714 nan 8.230 nan 0.000 0.429 145 G N 6.405 115.300 108.800 0.160 0.000 2.372 145 G HA2 0.640 4.614 3.960 0.024 0.000 0.323 145 G HA3 0.640 4.614 3.960 0.024 0.000 0.323 145 G C -0.942 173.915 174.900 -0.072 0.000 1.152 145 G CA -0.423 44.806 45.100 0.214 0.000 0.906 145 G HN 0.586 nan 8.290 nan 0.000 0.460 146 I N 1.752 122.258 120.570 -0.105 0.000 2.499 146 I HA 0.303 4.488 4.170 0.024 0.000 0.288 146 I C -0.799 175.216 176.117 -0.170 0.000 1.048 146 I CA -0.671 60.534 61.300 -0.159 0.000 1.062 146 I CB 2.048 40.023 38.000 -0.041 0.000 1.238 146 I HN 0.250 nan 8.210 nan 0.000 0.426 147 F N 5.922 125.832 119.950 -0.067 0.000 2.418 147 F HA 0.350 4.890 4.527 0.023 0.000 0.341 147 F C -0.012 175.718 175.800 -0.117 0.000 1.120 147 F CA -0.327 57.539 58.000 -0.223 0.000 1.232 147 F CB 0.540 39.011 39.000 -0.882 0.000 1.175 147 F HN 0.152 nan 8.300 nan 0.000 0.569 148 L N 3.358 124.715 121.223 0.223 0.000 2.313 148 L HA 0.427 4.781 4.340 0.024 0.000 0.283 148 L C -0.284 176.737 176.870 0.253 0.000 1.013 148 L CA -0.693 54.272 54.840 0.208 0.000 0.816 148 L CB 1.545 43.743 42.059 0.232 0.000 1.236 148 L HN 0.588 nan 8.230 nan 0.000 0.419 149 K N 1.992 122.519 120.400 0.212 0.000 2.281 149 K HA 0.812 5.146 4.320 0.024 0.000 0.242 149 K C -1.123 175.538 176.600 0.102 0.000 0.971 149 K CA -0.925 55.494 56.287 0.219 0.000 0.834 149 K CB 1.989 34.640 32.500 0.252 0.000 1.181 149 K HN 0.156 nan 8.250 nan 0.000 0.435 150 V N 1.707 121.660 119.914 0.065 0.000 2.432 150 V HA 0.513 4.647 4.120 0.024 0.000 0.275 150 V C 0.522 176.626 176.094 0.017 0.000 1.043 150 V CA 0.660 62.971 62.300 0.018 0.000 0.925 150 V CB 0.448 32.271 31.823 0.000 0.000 0.985 150 V HN 1.113 nan 8.190 nan 0.000 0.466 151 G N 3.554 112.358 108.800 0.006 0.000 3.074 151 G HA2 0.202 4.177 3.960 0.024 0.000 0.127 151 G HA3 0.202 4.177 3.960 0.024 0.000 0.127 151 G C -0.236 174.663 174.900 -0.001 0.000 1.216 151 G CA 0.086 45.190 45.100 0.007 0.000 1.390 151 G HN 0.610 nan 8.290 nan 0.000 0.676 152 S N 0.926 116.629 115.700 0.005 0.000 2.585 152 S HA 0.586 5.070 4.470 0.024 0.000 0.273 152 S C 0.680 175.279 174.600 -0.002 0.000 1.339 152 S CA 0.179 58.380 58.200 0.002 0.000 1.028 152 S CB 1.342 64.546 63.200 0.008 0.000 0.906 152 S HN 1.417 nan 8.310 nan 0.000 0.528 153 A N 1.350 124.166 122.820 -0.006 0.000 2.483 153 A HA 0.338 4.672 4.320 0.024 0.000 0.238 153 A C 0.305 177.896 177.584 0.011 0.000 1.070 153 A CA -0.123 51.909 52.037 -0.008 0.000 0.770 153 A CB -0.084 18.913 19.000 -0.006 0.000 1.008 153 A HN 0.615 nan 8.150 nan 0.000 0.497 154 K N 2.731 123.142 120.400 0.018 0.000 2.266 154 K HA 0.426 4.760 4.320 0.024 0.000 0.274 154 K C -2.216 174.424 176.600 0.067 0.000 1.090 154 K CA -2.195 54.121 56.287 0.049 0.000 0.925 154 K CB 0.964 33.507 32.500 0.071 0.000 1.225 154 K HN 0.291 nan 8.250 nan 0.000 0.458 155 P HA -0.119 nan 4.420 nan 0.000 0.216 155 P C 0.870 178.234 177.300 0.107 0.000 1.153 155 P CA 1.152 64.291 63.100 0.066 0.000 0.858 155 P CB 0.258 31.985 31.700 0.046 0.000 0.789 156 G N -0.843 108.028 108.800 0.118 0.000 2.625 156 G HA2 -0.169 3.805 3.960 0.024 0.000 0.214 156 G HA3 -0.169 3.805 3.960 0.024 0.000 0.214 156 G C 1.255 176.362 174.900 0.346 0.000 1.132 156 G CA 0.111 45.315 45.100 0.172 0.000 0.782 156 G HN 0.229 nan 8.290 nan 0.000 0.538 157 L N -0.265 121.129 121.223 0.284 0.000 2.477 157 L HA 0.288 4.642 4.340 0.024 0.000 0.220 157 L C 2.465 179.491 176.870 0.260 0.000 1.106 157 L CA 1.003 56.036 54.840 0.323 0.000 0.851 157 L CB 0.108 42.290 42.059 0.205 0.000 0.994 157 L HN 0.207 nan 8.230 nan 0.000 0.462 158 Q N 0.035 119.956 119.800 0.202 0.000 2.167 158 Q HA -0.194 4.160 4.340 0.024 0.000 0.202 158 Q C 2.130 178.231 176.000 0.168 0.000 0.970 158 Q CA 1.669 57.552 55.803 0.134 0.000 0.855 158 Q CB -0.080 28.713 28.738 0.091 0.000 0.911 158 Q HN 0.402 nan 8.270 nan 0.000 0.438 159 K N -0.899 119.666 120.400 0.275 0.000 2.152 159 K HA -0.113 4.222 4.320 0.024 0.000 0.206 159 K C 1.834 178.637 176.600 0.337 0.000 1.048 159 K CA 1.329 57.807 56.287 0.319 0.000 0.933 159 K CB 0.006 32.768 32.500 0.437 0.000 0.721 159 K HN 0.114 nan 8.250 nan 0.000 0.447 160 V N 0.471 120.539 119.914 0.256 0.000 2.307 160 V HA -0.207 3.928 4.120 0.024 0.000 0.245 160 V C 2.217 178.220 176.094 -0.151 0.000 1.045 160 V CA 1.365 63.638 62.300 -0.044 0.000 1.024 160 V CB -0.255 31.577 31.823 0.016 0.000 0.651 160 V HN 0.072 nan 8.190 nan 0.000 0.449 161 V N 0.273 120.174 119.914 -0.022 0.000 2.392 161 V HA -0.272 3.862 4.120 0.024 0.000 0.249 161 V C 2.197 178.239 176.094 -0.087 0.000 1.059 161 V CA 2.203 64.467 62.300 -0.060 0.000 1.051 161 V CB -0.623 31.189 31.823 -0.019 0.000 0.658 161 V HN 0.578 nan 8.190 nan 0.000 0.455 162 D N -0.880 119.505 120.400 -0.026 0.000 2.312 162 D HA -0.063 4.591 4.640 0.024 0.000 0.211 162 D C 1.838 178.111 176.300 -0.045 0.000 0.964 162 D CA 0.826 54.814 54.000 -0.019 0.000 0.877 162 D CB 0.313 41.129 40.800 0.028 0.000 0.924 162 D HN 0.366 nan 8.370 nan 0.000 0.515 163 V N 0.578 120.443 119.914 -0.082 0.000 3.541 163 V HA 0.020 4.154 4.120 0.024 0.000 0.267 163 V C 1.987 177.953 176.094 -0.213 0.000 1.213 163 V CA 0.326 62.557 62.300 -0.114 0.000 1.149 163 V CB -0.174 31.593 31.823 -0.093 0.000 0.822 163 V HN 0.123 nan 8.190 nan 0.000 0.462 164 L N 0.931 121.987 121.223 -0.279 0.000 2.141 164 L HA -0.116 4.238 4.340 0.024 0.000 0.209 164 L C 2.175 178.928 176.870 -0.196 0.000 1.094 164 L CA 1.833 56.471 54.840 -0.336 0.000 0.763 164 L CB -0.667 41.160 42.059 -0.387 0.000 0.908 164 L HN 0.533 nan 8.230 nan 0.000 0.437 165 D N -1.340 118.979 120.400 -0.134 0.000 2.371 165 D HA -0.142 4.512 4.640 0.024 0.000 0.221 165 D C 1.870 178.124 176.300 -0.077 0.000 0.986 165 D CA 0.993 54.941 54.000 -0.088 0.000 0.899 165 D CB -0.218 40.545 40.800 -0.061 0.000 0.902 165 D HN 0.306 nan 8.370 nan 0.000 0.530 166 S N 0.142 115.787 115.700 -0.092 0.000 2.548 166 S HA 0.044 4.528 4.470 0.024 0.000 0.215 166 S C 1.272 175.824 174.600 -0.080 0.000 0.976 166 S CA -0.302 57.855 58.200 -0.071 0.000 0.908 166 S CB -0.775 62.389 63.200 -0.060 0.000 0.781 166 S HN 0.538 nan 8.310 nan 0.000 0.519 167 I N -1.867 118.637 120.570 -0.111 0.000 3.061 167 I HA 0.515 4.700 4.170 0.024 0.000 0.341 167 I C 1.003 177.075 176.117 -0.076 0.000 1.457 167 I CA -0.769 60.472 61.300 -0.098 0.000 0.921 167 I CB 0.503 38.422 38.000 -0.135 0.000 1.845 167 I HN -0.052 nan 8.210 nan 0.000 0.535 168 K N 1.703 122.068 120.400 -0.058 0.000 2.103 168 K HA -0.069 4.265 4.320 0.024 0.000 0.207 168 K C 0.710 177.304 176.600 -0.011 0.000 1.048 168 K CA 1.913 58.177 56.287 -0.038 0.000 0.930 168 K CB 0.084 32.567 32.500 -0.028 0.000 0.716 168 K HN 0.717 nan 8.250 nan 0.000 0.444 169 T N -1.699 112.852 114.554 -0.005 0.000 2.942 169 T HA 0.246 4.610 4.350 0.024 0.000 0.289 169 T C -0.708 174.004 174.700 0.018 0.000 1.044 169 T CA -1.128 60.982 62.100 0.016 0.000 1.023 169 T CB 1.852 70.729 68.868 0.015 0.000 1.123 169 T HN 0.093 nan 8.240 nan 0.000 0.512 170 K N 0.182 120.605 120.400 0.038 0.000 2.511 170 K HA 0.295 4.629 4.320 0.024 0.000 0.280 170 K C 1.424 178.030 176.600 0.010 0.000 1.008 170 K CA 1.369 57.677 56.287 0.034 0.000 1.050 170 K CB -0.698 31.833 32.500 0.053 0.000 0.889 170 K HN 1.143 nan 8.250 nan 0.000 0.484 171 G N 3.132 111.931 108.800 -0.002 0.000 2.217 171 G HA2 -0.269 3.705 3.960 0.024 0.000 0.246 171 G HA3 -0.269 3.705 3.960 0.024 0.000 0.246 171 G C -0.279 174.611 174.900 -0.017 0.000 0.990 171 G CA 0.154 45.248 45.100 -0.010 0.000 0.627 171 G HN 0.604 nan 8.290 nan 0.000 0.522 172 K N 1.375 121.763 120.400 -0.019 0.000 2.249 172 K HA 0.536 4.870 4.320 0.024 0.000 0.280 172 K C 0.436 177.010 176.600 -0.042 0.000 1.033 172 K CA 0.545 56.815 56.287 -0.029 0.000 0.946 172 K CB 1.203 33.683 32.500 -0.032 0.000 1.005 172 K HN 0.505 nan 8.250 nan 0.000 0.469 173 S N 0.434 116.108 115.700 -0.044 0.000 2.632 173 S HA 0.857 5.341 4.470 0.024 0.000 0.289 173 S C -1.154 173.416 174.600 -0.050 0.000 1.115 173 S CA -1.010 57.157 58.200 -0.054 0.000 0.889 173 S CB 2.161 65.334 63.200 -0.045 0.000 1.116 173 S HN 0.645 nan 8.310 nan 0.000 0.486 174 A N 0.814 123.602 122.820 -0.053 0.000 2.549 174 A HA 0.670 5.004 4.320 0.024 0.000 0.297 174 A C -1.377 176.214 177.584 0.011 0.000 1.061 174 A CA -0.854 51.169 52.037 -0.025 0.000 0.690 174 A CB 0.886 19.867 19.000 -0.032 0.000 1.287 174 A HN 0.794 nan 8.150 nan 0.000 0.402 175 D N 0.360 120.777 120.400 0.028 0.000 2.488 175 D HA 0.286 4.940 4.640 0.024 0.000 0.238 175 D C -1.098 175.287 176.300 0.142 0.000 1.138 175 D CA 1.399 55.428 54.000 0.047 0.000 0.873 175 D CB 0.512 41.323 40.800 0.020 0.000 1.183 175 D HN 0.341 nan 8.370 nan 0.000 0.458 176 F N 1.690 121.584 119.950 -0.094 0.000 2.872 176 F HA 0.082 4.630 4.527 0.035 0.000 0.363 176 F C -0.199 175.549 175.800 -0.087 0.000 1.357 176 F CA -0.524 57.417 58.000 -0.099 0.000 1.174 176 F CB 0.444 39.347 39.000 -0.163 0.000 1.860 176 F HN 0.100 nan 8.300 nan 0.000 0.615 177 T N -1.396 113.030 114.554 -0.213 0.000 2.927 177 T HA 0.372 4.736 4.350 0.024 0.000 0.281 177 T C 0.452 175.024 174.700 -0.213 0.000 0.998 177 T CA -0.276 61.719 62.100 -0.176 0.000 1.019 177 T CB 1.372 70.185 68.868 -0.093 0.000 1.061 177 T HN 0.464 nan 8.240 nan 0.000 0.518 178 N N -1.435 117.195 118.700 -0.117 0.000 2.741 178 N HA -0.185 4.569 4.740 0.024 0.000 0.250 178 N C -0.914 174.551 175.510 -0.074 0.000 1.115 178 N CA 0.522 53.526 53.050 -0.077 0.000 0.724 178 N CB -1.761 36.681 38.487 -0.076 0.000 1.090 178 N HN 0.655 nan 8.380 nan 0.000 0.558 179 F N 1.647 121.463 119.950 -0.223 0.000 2.427 179 F HA 0.304 4.850 4.527 0.032 0.000 0.352 179 F C 0.355 176.232 175.800 0.129 0.000 1.100 179 F CA -0.879 57.057 58.000 -0.107 0.000 1.191 179 F CB 0.707 39.623 39.000 -0.139 0.000 1.128 179 F HN -0.033 nan 8.300 nan 0.000 0.533 180 D N 8.704 128.638 120.400 -0.777 0.000 2.443 180 D HA 0.272 4.926 4.640 0.024 0.000 0.221 180 D C -1.822 174.192 176.300 -0.477 0.000 1.097 180 D CA -2.570 51.187 54.000 -0.405 0.000 0.865 180 D CB 1.410 42.052 40.800 -0.263 0.000 1.034 180 D HN 0.287 nan 8.370 nan 0.000 0.511 181 P HA -0.048 nan 4.420 nan 0.000 0.234 181 P C 0.983 178.354 177.300 0.118 0.000 1.167 181 P CA 0.311 63.494 63.100 0.139 0.000 0.763 181 P CB 0.393 32.158 31.700 0.108 0.000 0.835 182 R N -0.076 120.496 120.500 0.120 0.000 2.193 182 R HA -0.016 4.338 4.340 0.024 0.000 0.229 182 R C 2.433 178.755 176.300 0.037 0.000 1.110 182 R CA 1.292 57.460 56.100 0.114 0.000 0.988 182 R CB -1.040 29.305 30.300 0.076 0.000 0.871 182 R HN 0.229 nan 8.270 nan 0.000 0.458 183 G N 0.338 109.127 108.800 -0.017 0.000 2.776 183 G HA2 -0.091 3.884 3.960 0.024 0.000 0.209 183 G HA3 -0.091 3.884 3.960 0.024 0.000 0.209 183 G C 1.096 176.040 174.900 0.072 0.000 1.145 183 G CA 0.139 45.242 45.100 0.004 0.000 0.791 183 G HN 0.183 nan 8.290 nan 0.000 0.530 184 L N -0.071 121.204 121.223 0.086 0.000 2.693 184 L HA 0.392 4.746 4.340 0.024 0.000 0.235 184 L C 0.375 177.279 176.870 0.057 0.000 1.127 184 L CA -0.188 54.710 54.840 0.097 0.000 0.914 184 L CB 0.178 42.269 42.059 0.053 0.000 1.193 184 L HN 0.051 nan 8.230 nan 0.000 0.502 185 L N 1.833 123.082 121.223 0.042 0.000 2.334 185 L HA 0.380 4.734 4.340 0.024 0.000 0.277 185 L C -1.823 175.052 176.870 0.009 0.000 1.075 185 L CA -1.804 53.046 54.840 0.017 0.000 0.804 185 L CB 0.715 42.772 42.059 -0.003 0.000 1.174 185 L HN -0.138 nan 8.230 nan 0.000 0.438 186 P HA 0.041 nan 4.420 nan 0.000 0.277 186 P C 0.195 177.480 177.300 -0.024 0.000 1.276 186 P CA -0.432 62.664 63.100 -0.007 0.000 0.788 186 P CB 0.965 32.657 31.700 -0.013 0.000 1.114 187 E N -0.003 120.180 120.200 -0.028 0.000 2.047 187 E HA -0.093 4.271 4.350 0.024 0.000 0.191 187 E C 0.525 177.094 176.600 -0.053 0.000 0.987 187 E CA 0.671 57.050 56.400 -0.036 0.000 0.799 187 E CB -0.092 29.588 29.700 -0.033 0.000 0.752 187 E HN 0.372 nan 8.360 nan 0.000 0.449 188 S N -0.321 115.337 115.700 -0.070 0.000 2.554 188 S HA 0.255 4.739 4.470 0.024 0.000 0.278 188 S C 0.422 174.967 174.600 -0.091 0.000 1.242 188 S CA -0.665 57.477 58.200 -0.096 0.000 1.051 188 S CB 1.003 64.116 63.200 -0.145 0.000 0.986 188 S HN 0.324 nan 8.310 nan 0.000 0.502 189 L N 3.075 124.254 121.223 -0.074 0.000 2.791 189 L HA 0.308 4.662 4.340 0.024 0.000 0.239 189 L C -0.205 176.676 176.870 0.019 0.000 1.203 189 L CA -0.337 54.484 54.840 -0.031 0.000 1.002 189 L CB -0.143 41.905 42.059 -0.019 0.000 1.295 189 L HN 0.535 nan 8.230 nan 0.000 0.504 190 D N 1.262 121.580 120.400 -0.137 0.000 2.443 190 D HA 0.208 4.862 4.640 0.024 0.000 0.239 190 D C -0.416 175.756 176.300 -0.214 0.000 1.136 190 D CA 0.733 54.574 54.000 -0.266 0.000 0.879 190 D CB 0.662 41.046 40.800 -0.693 0.000 1.195 190 D HN 0.139 nan 8.370 nan 0.000 0.443 191 Y N -1.286 118.936 120.300 -0.130 0.000 2.625 191 Y HA 0.613 5.178 4.550 0.024 0.000 0.338 191 Y C -1.382 174.508 175.900 -0.017 0.000 1.123 191 Y CA -1.485 56.551 58.100 -0.107 0.000 1.046 191 Y CB 0.980 39.433 38.460 -0.011 0.000 1.299 191 Y HN 0.228 nan 8.280 nan 0.000 0.464 192 W N 0.874 122.438 121.300 0.439 0.000 2.578 192 W HA 0.632 5.306 4.660 0.022 0.000 0.346 192 W C -0.670 176.113 176.519 0.440 0.000 1.075 192 W CA -0.736 56.818 57.345 0.348 0.000 1.233 192 W CB 2.246 31.872 29.460 0.277 0.000 1.358 192 W HN 0.713 nan 8.180 nan 0.000 0.574 193 T N 2.456 117.378 114.554 0.613 0.000 2.933 193 T HA 0.635 4.999 4.350 0.024 0.000 0.305 193 T C -1.667 173.306 174.700 0.455 0.000 1.092 193 T CA -0.242 62.135 62.100 0.463 0.000 1.008 193 T CB 1.250 70.343 68.868 0.375 0.000 1.102 193 T HN 0.325 nan 8.240 nan 0.000 0.469 194 Y N 2.091 122.538 120.300 0.245 0.000 2.624 194 Y HA 0.800 5.363 4.550 0.023 0.000 0.334 194 Y C -3.250 172.788 175.900 0.232 0.000 1.155 194 Y CA -2.671 55.549 58.100 0.201 0.000 1.046 194 Y CB 0.691 39.251 38.460 0.168 0.000 1.316 194 Y HN 0.388 nan 8.280 nan 0.000 0.457 195 P HA 0.519 nan 4.420 nan 0.000 0.286 195 P C -0.444 176.937 177.300 0.135 0.000 1.269 195 P CA 0.387 63.523 63.100 0.060 0.000 0.787 195 P CB 1.860 33.633 31.700 0.121 0.000 0.920 196 G N 1.667 110.546 108.800 0.132 0.000 3.000 196 G HA2 0.611 4.585 3.960 0.024 0.000 0.170 196 G HA3 0.611 4.585 3.960 0.024 0.000 0.170 196 G C -0.994 174.081 174.900 0.293 0.000 1.160 196 G CA -0.262 45.026 45.100 0.314 0.000 0.945 196 G HN 0.654 nan 8.290 nan 0.000 0.593 197 S N -1.249 114.707 115.700 0.428 0.000 2.697 197 S HA 0.733 5.217 4.470 0.024 0.000 0.289 197 S C -0.438 174.385 174.600 0.371 0.000 1.149 197 S CA -0.746 57.626 58.200 0.288 0.000 0.850 197 S CB 1.111 64.424 63.200 0.189 0.000 1.151 197 S HN 0.668 nan 8.310 nan 0.000 0.491 198 L N 1.414 122.754 121.223 0.195 0.000 2.483 198 L HA 0.263 4.617 4.340 0.024 0.000 0.275 198 L C 1.712 178.709 176.870 0.211 0.000 1.220 198 L CA 0.078 55.041 54.840 0.206 0.000 0.833 198 L CB 0.272 42.374 42.059 0.072 0.000 1.102 198 L HN 1.074 nan 8.230 nan 0.000 0.490 199 T N -3.904 110.817 114.554 0.278 0.000 3.069 199 T HA 0.107 4.471 4.350 0.024 0.000 0.252 199 T C 0.483 175.279 174.700 0.159 0.000 1.053 199 T CA 0.091 62.338 62.100 0.245 0.000 0.964 199 T CB -0.225 68.808 68.868 0.275 0.000 1.005 199 T HN 0.728 nan 8.240 nan 0.000 0.532 200 T N -0.495 114.000 114.554 -0.098 0.000 2.908 200 T HA 0.643 5.007 4.350 0.024 0.000 0.290 200 T C -3.353 170.726 174.700 -1.035 0.000 1.034 200 T CA -2.539 59.135 62.100 -0.709 0.000 1.010 200 T CB 1.652 70.174 68.868 -0.575 0.000 1.068 200 T HN -0.228 nan 8.240 nan 0.000 0.481 201 P HA 0.109 nan 4.420 nan 0.000 0.264 201 P C -1.720 174.934 177.300 -1.078 0.000 1.179 201 P CA -0.927 61.052 63.100 -1.868 0.000 0.763 201 P CB 0.043 29.948 31.700 -2.991 0.000 0.806 202 P HA 0.114 nan 4.420 nan 0.000 0.255 202 P C 0.137 177.188 177.300 -0.415 0.000 1.301 202 P CA 0.127 62.817 63.100 -0.684 0.000 0.817 202 P CB -0.071 31.523 31.700 -0.177 0.000 1.259 203 L N -2.620 118.374 121.223 -0.381 0.000 3.843 203 L HA -0.211 4.143 4.340 0.024 0.000 0.411 203 L C 0.319 177.158 176.870 -0.053 0.000 1.205 203 L CA 0.107 54.843 54.840 -0.174 0.000 0.945 203 L CB -2.233 39.745 42.059 -0.135 0.000 1.929 203 L HN 0.099 nan 8.230 nan 0.000 0.934 204 L N 0.601 121.787 121.223 -0.061 0.000 2.456 204 L HA 0.051 4.405 4.340 0.024 0.000 0.272 204 L C 1.249 178.122 176.870 0.005 0.000 1.189 204 L CA 0.330 55.152 54.840 -0.029 0.000 0.846 204 L CB 0.264 42.286 42.059 -0.062 0.000 1.111 204 L HN 0.140 nan 8.230 nan 0.000 0.475 205 E N 2.184 122.393 120.200 0.015 0.000 2.122 205 E HA 0.078 4.442 4.350 0.024 0.000 0.288 205 E C 0.144 176.754 176.600 0.017 0.000 1.260 205 E CA -0.237 56.188 56.400 0.042 0.000 1.344 205 E CB 0.096 29.828 29.700 0.053 0.000 1.337 205 E HN 0.716 nan 8.360 nan 0.000 0.484 206 C N -1.255 118.044 119.300 -0.002 0.000 3.386 206 C HA 0.407 4.881 4.460 0.024 0.000 0.279 206 C C 0.411 175.380 174.990 -0.035 0.000 1.508 206 C CA -0.643 58.356 59.018 -0.032 0.000 1.801 206 C CB -0.929 26.759 27.740 -0.087 0.000 2.798 206 C HN 0.131 nan 8.230 nan 0.000 0.605 207 V N 2.125 122.006 119.914 -0.054 0.000 2.459 207 V HA 0.446 4.581 4.120 0.024 0.000 0.295 207 V C 0.111 176.072 176.094 -0.222 0.000 1.029 207 V CA 0.326 62.500 62.300 -0.210 0.000 0.874 207 V CB 1.760 33.329 31.823 -0.422 0.000 0.985 207 V HN 0.433 nan 8.190 nan 0.000 0.438 208 T N 4.662 119.058 114.554 -0.264 0.000 2.727 208 T HA 0.270 4.634 4.350 0.024 0.000 0.298 208 T C -0.471 173.988 174.700 -0.400 0.000 0.942 208 T CA 0.002 61.949 62.100 -0.255 0.000 0.997 208 T CB 0.020 68.758 68.868 -0.217 0.000 0.917 208 T HN 0.559 nan 8.240 nan 0.000 0.487 209 W N 3.614 124.696 121.300 -0.363 0.000 2.315 209 W HA 0.540 5.211 4.660 0.019 0.000 0.316 209 W C 0.058 176.449 176.519 -0.213 0.000 1.211 209 W CA -0.753 56.387 57.345 -0.341 0.000 1.201 209 W CB 0.543 29.648 29.460 -0.591 0.000 1.184 209 W HN 0.451 nan 8.180 nan 0.000 0.544 210 I N 4.763 125.371 120.570 0.064 0.000 2.448 210 I HA 0.210 4.394 4.170 0.024 0.000 0.281 210 I C -0.845 175.343 176.117 0.118 0.000 1.027 210 I CA -0.900 60.407 61.300 0.011 0.000 1.111 210 I CB 0.898 38.724 38.000 -0.290 0.000 1.236 210 I HN -0.085 nan 8.210 nan 0.000 0.452 211 V N 6.900 126.965 119.914 0.253 0.000 2.370 211 V HA 0.377 4.512 4.120 0.024 0.000 0.283 211 V C 0.360 176.610 176.094 0.259 0.000 1.023 211 V CA -0.604 61.807 62.300 0.186 0.000 0.857 211 V CB 1.775 33.683 31.823 0.143 0.000 0.985 211 V HN 0.501 nan 8.190 nan 0.000 0.443 212 L N 4.242 125.515 121.223 0.083 0.000 2.416 212 L HA 0.259 4.613 4.340 0.024 0.000 0.272 212 L C 1.641 178.563 176.870 0.087 0.000 1.161 212 L CA -0.055 54.814 54.840 0.047 0.000 0.845 212 L CB 0.646 42.696 42.059 -0.014 0.000 1.119 212 L HN 0.726 nan 8.230 nan 0.000 0.464 213 K N 2.431 122.717 120.400 -0.190 0.000 2.057 213 K HA -0.105 4.230 4.320 0.024 0.000 0.206 213 K C 0.727 177.327 176.600 -0.000 0.000 1.050 213 K CA 0.958 57.081 56.287 -0.274 0.000 0.935 213 K CB 0.201 32.148 32.500 -0.921 0.000 0.715 213 K HN 0.612 nan 8.250 nan 0.000 0.439 214 E N 2.297 122.451 120.200 -0.077 0.000 2.223 214 E HA 0.137 4.501 4.350 0.024 0.000 0.282 214 E C -2.338 174.284 176.600 0.036 0.000 1.046 214 E CA -2.742 53.643 56.400 -0.024 0.000 0.857 214 E CB 0.870 30.527 29.700 -0.072 0.000 1.055 214 E HN 0.146 nan 8.360 nan 0.000 0.409 215 P HA 0.136 nan 4.420 nan 0.000 0.276 215 P C -0.269 177.062 177.300 0.051 0.000 1.252 215 P CA -0.231 62.893 63.100 0.041 0.000 0.802 215 P CB 0.681 32.383 31.700 0.003 0.000 1.035 216 I N -1.739 118.869 120.570 0.064 0.000 2.566 216 I HA 0.559 4.743 4.170 0.024 0.000 0.303 216 I C 0.141 176.305 176.117 0.079 0.000 0.983 216 I CA -0.880 60.462 61.300 0.069 0.000 1.235 216 I CB 1.599 39.648 38.000 0.082 0.000 1.386 216 I HN 0.248 nan 8.210 nan 0.000 0.494 217 S N 4.495 120.233 115.700 0.063 0.000 2.525 217 S HA 0.782 5.267 4.470 0.024 0.000 0.290 217 S C -0.264 174.357 174.600 0.034 0.000 1.152 217 S CA -0.564 57.668 58.200 0.054 0.000 1.072 217 S CB 1.594 64.820 63.200 0.043 0.000 1.027 217 S HN 0.935 nan 8.310 nan 0.000 0.500 218 V N 0.061 119.980 119.914 0.009 0.000 3.046 218 V HA 0.911 5.045 4.120 0.024 0.000 0.316 218 V C 0.103 176.162 176.094 -0.059 0.000 1.104 218 V CA -0.723 61.552 62.300 -0.041 0.000 1.006 218 V CB 1.297 33.053 31.823 -0.110 0.000 1.058 218 V HN 1.173 nan 8.190 nan 0.000 0.440 219 S N 1.112 116.764 115.700 -0.080 0.000 2.652 219 S HA 0.327 4.811 4.470 0.024 0.000 0.270 219 S C 1.357 175.893 174.600 -0.106 0.000 1.243 219 S CA 0.130 58.287 58.200 -0.072 0.000 0.999 219 S CB 1.192 64.358 63.200 -0.057 0.000 0.973 219 S HN 1.824 nan 8.310 nan 0.000 0.544 220 S N 1.146 116.800 115.700 -0.076 0.000 2.387 220 S HA -0.215 4.269 4.470 0.024 0.000 0.230 220 S C 1.365 175.902 174.600 -0.105 0.000 1.035 220 S CA 1.520 59.672 58.200 -0.081 0.000 1.014 220 S CB -0.911 62.261 63.200 -0.047 0.000 0.836 220 S HN 0.816 nan 8.310 nan 0.000 0.466 221 E N 1.538 121.683 120.200 -0.091 0.000 2.106 221 E HA -0.076 4.288 4.350 0.024 0.000 0.192 221 E C 2.403 178.917 176.600 -0.144 0.000 0.984 221 E CA 1.240 57.584 56.400 -0.093 0.000 0.806 221 E CB -0.317 29.344 29.700 -0.065 0.000 0.750 221 E HN 0.678 nan 8.360 nan 0.000 0.458 222 Q N -0.140 119.550 119.800 -0.184 0.000 2.050 222 Q HA -0.122 4.232 4.340 0.024 0.000 0.202 222 Q C 2.211 177.901 176.000 -0.517 0.000 0.980 222 Q CA 1.628 57.260 55.803 -0.286 0.000 0.840 222 Q CB 0.023 28.602 28.738 -0.266 0.000 0.898 222 Q HN 0.220 nan 8.270 nan 0.000 0.424 223 V N 0.908 120.508 119.914 -0.523 0.000 2.548 223 V HA -0.208 3.926 4.120 0.024 0.000 0.249 223 V C 2.148 178.017 176.094 -0.375 0.000 1.055 223 V CA 1.166 63.060 62.300 -0.678 0.000 1.065 223 V CB -0.554 31.026 31.823 -0.406 0.000 0.681 223 V HN 0.304 nan 8.190 nan 0.000 0.462 224 L N -0.312 120.783 121.223 -0.214 0.000 2.127 224 L HA -0.202 4.152 4.340 0.024 0.000 0.211 224 L C 2.552 179.371 176.870 -0.085 0.000 1.089 224 L CA 1.691 56.469 54.840 -0.104 0.000 0.757 224 L CB -0.541 41.476 42.059 -0.070 0.000 0.899 224 L HN 0.272 nan 8.230 nan 0.000 0.434 225 K N -1.029 119.297 120.400 -0.123 0.000 2.155 225 K HA -0.091 4.243 4.320 0.024 0.000 0.203 225 K C 2.009 178.594 176.600 -0.026 0.000 1.052 225 K CA 0.857 57.101 56.287 -0.073 0.000 0.948 225 K CB -0.050 32.400 32.500 -0.083 0.000 0.728 225 K HN 0.050 nan 8.250 nan 0.000 0.448 226 F N 1.494 121.206 119.950 -0.396 0.000 2.126 226 F HA -0.140 4.409 4.527 0.036 0.000 0.299 226 F C 1.850 177.465 175.800 -0.308 0.000 1.096 226 F CA 1.267 58.875 58.000 -0.652 0.000 1.255 226 F CB -0.544 37.604 39.000 -1.419 0.000 0.997 226 F HN -0.045 nan 8.300 nan 0.000 0.479 227 R N 0.123 120.659 120.500 0.059 0.000 2.323 227 R HA -0.047 4.308 4.340 0.024 0.000 0.198 227 R C 1.474 177.853 176.300 0.133 0.000 0.988 227 R CA 0.401 56.639 56.100 0.231 0.000 1.041 227 R CB -0.191 30.222 30.300 0.189 0.000 0.926 227 R HN 0.277 nan 8.270 nan 0.000 0.476 228 K N 0.240 120.678 120.400 0.063 0.000 2.393 228 K HA 0.138 4.472 4.320 0.024 0.000 0.193 228 K C 0.413 177.028 176.600 0.025 0.000 1.026 228 K CA -0.009 56.297 56.287 0.033 0.000 1.064 228 K CB 0.339 32.840 32.500 0.002 0.000 0.833 228 K HN 0.041 nan 8.250 nan 0.000 0.521 229 L N 1.124 122.376 121.223 0.049 0.000 2.468 229 L HA 0.019 4.373 4.340 0.024 0.000 0.253 229 L C 0.180 177.050 176.870 -0.000 0.000 1.237 229 L CA 0.154 55.016 54.840 0.037 0.000 0.823 229 L CB 0.245 42.374 42.059 0.118 0.000 1.124 229 L HN 0.158 nan 8.230 nan 0.000 0.504 230 N N -0.849 117.842 118.700 -0.014 0.000 2.238 230 N HA 0.263 5.017 4.740 0.024 0.000 0.302 230 N C -0.080 175.431 175.510 0.003 0.000 1.072 230 N CA -0.707 52.329 53.050 -0.024 0.000 0.792 230 N CB 1.736 40.241 38.487 0.029 0.000 1.425 230 N HN 0.337 nan 8.380 nan 0.000 0.478 231 F N 0.573 120.570 119.950 0.079 0.000 2.259 231 F HA -0.039 4.478 4.527 -0.017 0.000 0.298 231 F C 1.644 177.467 175.800 0.038 0.000 1.088 231 F CA 0.348 58.385 58.000 0.061 0.000 1.358 231 F CB -0.266 38.774 39.000 0.067 0.000 1.040 231 F HN 0.489 nan 8.300 nan 0.000 0.505 232 N N 0.659 119.493 118.700 0.223 0.000 2.424 232 N HA 0.194 4.948 4.740 0.024 0.000 0.257 232 N C 0.475 176.033 175.510 0.081 0.000 1.250 232 N CA 0.157 53.284 53.050 0.128 0.000 0.946 232 N CB 0.727 39.275 38.487 0.100 0.000 1.175 232 N HN 0.084 nan 8.380 nan 0.000 0.477 233 G N -0.671 108.161 108.800 0.053 0.000 2.539 233 G HA2 0.088 4.062 3.960 0.024 0.000 0.258 233 G HA3 0.088 4.062 3.960 0.024 0.000 0.258 233 G C -0.268 174.647 174.900 0.024 0.000 1.202 233 G CA -0.527 44.592 45.100 0.031 0.000 0.851 233 G HN 0.748 nan 8.290 nan 0.000 0.556 234 E N -0.293 119.916 120.200 0.015 0.000 2.502 234 E HA 0.255 4.619 4.350 0.024 0.000 0.261 234 E C 1.391 177.997 176.600 0.010 0.000 0.974 234 E CA 0.996 57.402 56.400 0.010 0.000 0.936 234 E CB 0.007 29.709 29.700 0.003 0.000 0.926 234 E HN 1.074 nan 8.360 nan 0.000 0.459 235 G N 3.266 112.072 108.800 0.010 0.000 2.153 235 G HA2 -0.265 3.709 3.960 0.024 0.000 0.252 235 G HA3 -0.265 3.709 3.960 0.024 0.000 0.252 235 G C -0.091 174.816 174.900 0.012 0.000 0.994 235 G CA 0.608 45.714 45.100 0.009 0.000 0.698 235 G HN 0.587 nan 8.290 nan 0.000 0.521 236 E N -0.052 120.159 120.200 0.018 0.000 2.281 236 E HA 0.488 4.852 4.350 0.024 0.000 0.257 236 E C -2.600 174.017 176.600 0.028 0.000 0.971 236 E CA -2.107 54.306 56.400 0.021 0.000 0.839 236 E CB 0.939 30.653 29.700 0.024 0.000 1.238 236 E HN 0.090 nan 8.360 nan 0.000 0.412 237 P HA 0.020 nan 4.420 nan 0.000 0.268 237 P C -0.603 176.728 177.300 0.051 0.000 1.204 237 P CA 0.157 63.277 63.100 0.035 0.000 0.768 237 P CB 0.403 32.122 31.700 0.032 0.000 0.842 238 E N 2.562 122.792 120.200 0.050 0.000 2.257 238 E HA 0.056 4.420 4.350 0.024 0.000 0.278 238 E C -0.728 175.921 176.600 0.083 0.000 1.049 238 E CA -0.216 56.220 56.400 0.060 0.000 0.876 238 E CB 0.302 30.030 29.700 0.046 0.000 1.035 238 E HN 0.370 nan 8.360 nan 0.000 0.419 239 E N 5.036 125.305 120.200 0.115 0.000 2.186 239 E HA 0.238 4.602 4.350 0.024 0.000 0.255 239 E C -0.610 176.067 176.600 0.129 0.000 0.881 239 E CA -0.478 56.025 56.400 0.172 0.000 0.752 239 E CB 1.315 31.181 29.700 0.278 0.000 1.176 239 E HN 0.490 nan 8.360 nan 0.000 0.421 240 L N 2.931 124.199 121.223 0.075 0.000 2.525 240 L HA 0.089 4.443 4.340 0.024 0.000 0.278 240 L C 0.632 177.341 176.870 -0.268 0.000 1.218 240 L CA 0.295 55.123 54.840 -0.019 0.000 0.878 240 L CB 0.227 42.312 42.059 0.043 0.000 1.127 240 L HN 0.564 nan 8.230 nan 0.000 0.492 241 M N 6.096 125.414 119.600 -0.470 0.000 2.557 241 M HA 0.324 4.818 4.480 0.024 0.000 0.328 241 M C -0.769 175.320 176.300 -0.352 0.000 1.423 241 M CA -0.302 54.354 55.300 -1.072 0.000 1.418 241 M CB -0.137 32.097 32.600 -0.610 0.000 1.381 241 M HN 0.467 nan 8.290 nan 0.000 0.467 242 V N 0.858 120.556 119.914 -0.359 0.000 3.114 242 V HA 0.563 4.697 4.120 0.024 0.000 0.308 242 V C -0.424 175.663 176.094 -0.011 0.000 1.168 242 V CA -0.952 61.307 62.300 -0.068 0.000 1.015 242 V CB 1.959 33.879 31.823 0.162 0.000 1.050 242 V HN 0.733 nan 8.190 nan 0.000 0.433 243 D N 2.205 122.627 120.400 0.036 0.000 2.699 243 D HA -0.153 4.501 4.640 0.024 0.000 0.239 243 D C 0.247 176.374 176.300 -0.288 0.000 1.136 243 D CA 1.370 55.427 54.000 0.096 0.000 0.668 243 D CB -0.902 39.957 40.800 0.099 0.000 1.060 243 D HN 1.072 nan 8.370 nan 0.000 0.429 244 N N 0.344 118.796 118.700 -0.414 0.000 2.802 244 N HA 0.056 4.810 4.740 0.024 0.000 0.288 244 N C -0.132 175.059 175.510 -0.533 0.000 1.268 244 N CA -0.577 51.826 53.050 -1.079 0.000 1.035 244 N CB -0.433 37.628 38.487 -0.710 0.000 1.353 244 N HN 0.429 nan 8.380 nan 0.000 0.522 245 W N -0.425 120.735 121.300 -0.234 0.000 2.736 245 W HA 0.530 5.203 4.660 0.022 0.000 0.335 245 W C -0.445 176.208 176.519 0.223 0.000 1.059 245 W CA -1.097 56.302 57.345 0.090 0.000 1.226 245 W CB 0.703 30.204 29.460 0.069 0.000 1.416 245 W HN -0.128 nan 8.180 nan 0.000 0.505 246 R N 4.327 125.067 120.500 0.400 0.000 2.357 246 R HA 0.382 4.736 4.340 0.024 0.000 0.296 246 R C -2.084 174.358 176.300 0.237 0.000 1.052 246 R CA -1.300 54.908 56.100 0.180 0.000 0.988 246 R CB 1.226 31.650 30.300 0.206 0.000 1.025 246 R HN 0.190 nan 8.270 nan 0.000 0.469 247 P HA 0.117 nan 4.420 nan 0.000 0.277 247 P C -1.086 176.260 177.300 0.076 0.000 1.271 247 P CA -0.433 62.824 63.100 0.262 0.000 0.795 247 P CB 0.537 32.335 31.700 0.164 0.000 1.101 248 A N 1.266 124.114 122.820 0.046 0.000 2.498 248 A HA 0.178 4.512 4.320 0.024 0.000 0.239 248 A C 0.392 177.948 177.584 -0.046 0.000 1.068 248 A CA 0.139 52.151 52.037 -0.041 0.000 0.766 248 A CB -0.453 18.517 19.000 -0.049 0.000 1.003 248 A HN 0.414 nan 8.150 nan 0.000 0.497 249 Q N 0.865 120.627 119.800 -0.063 0.000 2.241 249 Q HA 0.467 4.821 4.340 0.024 0.000 0.262 249 Q C -2.545 173.425 176.000 -0.050 0.000 1.014 249 Q CA -2.099 53.676 55.803 -0.046 0.000 0.885 249 Q CB 0.338 29.062 28.738 -0.023 0.000 1.311 249 Q HN 0.471 nan 8.270 nan 0.000 0.461 250 P HA -0.016 nan 4.420 nan 0.000 0.267 250 P C 0.548 177.829 177.300 -0.032 0.000 1.205 250 P CA -0.117 62.961 63.100 -0.036 0.000 0.765 250 P CB 0.474 32.158 31.700 -0.026 0.000 0.828 251 L N 4.039 125.232 121.223 -0.049 0.000 2.141 251 L HA -0.118 4.236 4.340 0.024 0.000 0.209 251 L C 1.093 177.959 176.870 -0.008 0.000 1.094 251 L CA 1.614 56.422 54.840 -0.052 0.000 0.763 251 L CB -0.866 41.146 42.059 -0.079 0.000 0.908 251 L HN 0.428 nan 8.230 nan 0.000 0.437 252 K N -0.909 119.488 120.400 -0.006 0.000 1.939 252 K HA -0.388 3.946 4.320 0.024 0.000 0.165 252 K C 0.577 177.186 176.600 0.017 0.000 1.508 252 K CA 1.763 58.056 56.287 0.009 0.000 0.525 252 K CB -1.287 31.226 32.500 0.021 0.000 0.615 252 K HN 0.425 nan 8.250 nan 0.000 0.888 253 N N 2.158 120.876 118.700 0.029 0.000 3.303 253 N HA 0.047 4.801 4.740 0.024 0.000 0.304 253 N C -1.007 174.534 175.510 0.051 0.000 1.302 253 N CA 0.079 53.149 53.050 0.034 0.000 1.213 253 N CB 0.086 38.592 38.487 0.033 0.000 1.481 253 N HN 0.163 nan 8.380 nan 0.000 0.546 254 R N 0.728 121.258 120.500 0.050 0.000 2.795 254 R HA 0.254 4.609 4.340 0.024 0.000 0.275 254 R C -1.264 175.071 176.300 0.060 0.000 0.981 254 R CA -0.794 55.353 56.100 0.079 0.000 0.917 254 R CB 1.830 32.205 30.300 0.125 0.000 1.202 254 R HN 0.193 nan 8.270 nan 0.000 0.469 255 Q N 2.039 121.890 119.800 0.085 0.000 2.333 255 Q HA 0.436 4.790 4.340 0.024 0.000 0.267 255 Q C -1.221 174.849 176.000 0.118 0.000 1.012 255 Q CA -0.408 55.439 55.803 0.073 0.000 0.824 255 Q CB 1.460 30.236 28.738 0.063 0.000 1.290 255 Q HN 0.536 nan 8.270 nan 0.000 0.449 256 I N 3.535 124.159 120.570 0.090 0.000 2.365 256 I HA 0.311 4.495 4.170 0.024 0.000 0.291 256 I C -0.027 176.193 176.117 0.173 0.000 1.004 256 I CA -0.617 60.774 61.300 0.152 0.000 1.311 256 I CB 1.157 39.180 38.000 0.039 0.000 1.401 256 I HN 0.437 nan 8.210 nan 0.000 0.491 257 K N 4.510 125.049 120.400 0.232 0.000 2.156 257 K HA 0.774 5.108 4.320 0.024 0.000 0.250 257 K C -0.659 176.077 176.600 0.226 0.000 0.955 257 K CA -0.476 55.918 56.287 0.178 0.000 0.855 257 K CB 2.034 34.612 32.500 0.131 0.000 1.101 257 K HN 0.685 nan 8.250 nan 0.000 0.434 258 A N 0.489 123.362 122.820 0.088 0.000 2.337 258 A HA 0.350 4.684 4.320 0.024 0.000 0.329 258 A C 0.539 178.005 177.584 -0.197 0.000 1.146 258 A CA -0.591 51.360 52.037 -0.145 0.000 0.800 258 A CB 1.040 19.752 19.000 -0.480 0.000 1.220 258 A HN 0.776 nan 8.150 nan 0.000 0.472 259 S N 0.635 116.106 115.700 -0.381 0.000 2.558 259 S HA 0.290 4.774 4.470 0.024 0.000 0.217 259 S C 0.207 174.808 174.600 0.002 0.000 0.975 259 S CA 0.401 58.407 58.200 -0.322 0.000 0.912 259 S CB -0.723 61.892 63.200 -0.974 0.000 0.776 259 S HN 1.131 nan 8.310 nan 0.000 0.526 260 F N -0.575 119.236 119.950 -0.231 0.000 2.640 260 F HA 0.828 5.369 4.527 0.023 0.000 0.324 260 F C -0.331 175.132 175.800 -0.562 0.000 1.077 260 F CA -1.647 56.121 58.000 -0.387 0.000 0.965 260 F CB 1.012 39.809 39.000 -0.338 0.000 1.351 260 F HN -0.325 nan 8.300 nan 0.000 0.487 261 K N 0.000 120.079 120.400 -0.535 0.000 2.780 261 K HA 0.000 4.334 4.320 0.024 0.000 0.191 261 K CA 0.000 55.989 56.287 -0.496 0.000 0.838 261 K CB 0.000 32.210 32.500 -0.484 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543