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 1ugg_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHSFNVEFDD 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 0.000 175.383 175.328 0.091 0.000 0.993 3 H CA 0.000 56.073 56.048 0.041 0.000 1.023 3 H CB 0.000 29.779 29.762 0.029 0.000 1.292 4 H N 2.286 121.553 119.070 0.328 0.000 2.871 4 H HA -0.040 4.515 4.556 -0.001 0.000 0.355 4 H C -0.208 175.193 175.328 0.121 0.000 1.092 4 H CA 0.522 56.659 56.048 0.149 0.000 1.420 4 H CB 0.346 30.100 29.762 -0.012 0.000 1.400 4 H HN 0.505 nan 8.280 nan 0.000 0.604 5 W N 4.044 125.009 121.300 -0.558 0.000 2.112 5 W HA 0.464 5.123 4.660 -0.001 0.000 0.349 5 W C -0.733 175.679 176.519 -0.179 0.000 1.289 5 W CA -0.101 57.047 57.345 -0.327 0.000 1.256 5 W CB 0.003 29.090 29.460 -0.622 0.000 1.148 5 W HN 0.698 nan 8.180 nan 0.000 0.590 6 G N 0.932 109.939 108.800 0.346 0.000 2.578 6 G HA2 0.370 4.330 3.960 -0.000 0.000 0.302 6 G HA3 0.370 4.330 3.960 -0.000 0.000 0.302 6 G C -1.871 173.118 174.900 0.148 0.000 1.243 6 G CA -0.755 44.388 45.100 0.073 0.000 0.843 6 G HN 0.468 nan 8.290 nan 0.000 0.486 7 Y N 0.753 121.117 120.300 0.105 0.000 2.584 7 Y HA 0.429 4.979 4.550 0.000 0.000 0.254 7 Y C 1.672 177.542 175.900 -0.050 0.000 1.177 7 Y CA -0.105 58.031 58.100 0.059 0.000 1.216 7 Y CB 0.910 39.412 38.460 0.070 0.000 1.172 7 Y HN 0.638 nan 8.280 nan 0.000 0.529 8 G N -0.012 108.816 108.800 0.047 0.000 2.616 8 G HA2 0.108 4.068 3.960 -0.000 0.000 0.268 8 G HA3 0.108 4.068 3.960 -0.000 0.000 0.268 8 G C 0.816 175.700 174.900 -0.027 0.000 1.213 8 G CA -0.336 44.772 45.100 0.013 0.000 0.926 8 G HN 0.086 nan 8.290 nan 0.000 0.523 9 K N -0.937 119.408 120.400 -0.092 0.000 2.209 9 K HA -0.064 4.256 4.320 -0.000 0.000 0.204 9 K C 1.785 178.227 176.600 -0.263 0.000 1.048 9 K CA 1.565 57.728 56.287 -0.205 0.000 0.940 9 K CB -0.241 32.056 32.500 -0.338 0.000 0.729 9 K HN 0.685 nan 8.250 nan 0.000 0.451 10 H N -1.659 117.386 119.070 -0.042 0.000 2.648 10 H HA 0.174 4.730 4.556 -0.000 0.000 0.265 10 H C 0.304 175.316 175.328 -0.528 0.000 0.961 10 H CA 0.639 56.531 56.048 -0.260 0.000 1.185 10 H CB 0.369 30.052 29.762 -0.132 0.000 1.449 10 H HN 0.309 nan 8.280 nan 0.000 0.523 11 N N -0.322 118.303 118.700 -0.126 0.000 2.167 11 N HA 0.100 4.840 4.740 -0.000 0.000 0.234 11 N C 0.625 176.264 175.510 0.214 0.000 1.312 11 N CA 0.197 53.251 53.050 0.006 0.000 0.861 11 N CB 0.064 38.596 38.487 0.075 0.000 1.217 11 N HN 0.147 nan 8.380 nan 0.000 0.504 12 G N 1.278 110.150 108.800 0.120 0.000 2.563 12 G HA2 0.338 4.298 3.960 -0.000 0.000 0.283 12 G HA3 0.338 4.298 3.960 -0.000 0.000 0.283 12 G C -1.466 173.078 174.900 -0.593 0.000 1.309 12 G CA -1.233 43.826 45.100 -0.068 0.000 1.022 12 G HN -0.098 nan 8.290 nan 0.000 0.501 13 P HA -0.265 nan 4.420 nan 0.000 0.226 13 P C 1.751 178.575 177.300 -0.794 0.000 1.154 13 P CA 2.103 64.231 63.100 -1.620 0.000 0.918 13 P CB 0.123 31.244 31.700 -0.965 0.000 0.790 14 E N -1.859 118.077 120.200 -0.441 0.000 2.478 14 E HA -0.198 4.152 4.350 -0.000 0.000 0.198 14 E C 1.257 177.729 176.600 -0.213 0.000 1.046 14 E CA 1.263 57.499 56.400 -0.272 0.000 0.870 14 E CB -0.953 28.569 29.700 -0.297 0.000 0.818 14 E HN 0.496 nan 8.360 nan 0.000 0.527 15 H N -1.509 117.515 119.070 -0.077 0.000 2.750 15 H HA 0.061 4.617 4.556 -0.001 0.000 0.263 15 H C 1.057 176.413 175.328 0.046 0.000 0.964 15 H CA 0.028 56.065 56.048 -0.019 0.000 1.205 15 H CB 0.000 29.787 29.762 0.042 0.000 1.454 15 H HN 0.163 nan 8.280 nan 0.000 0.503 16 W N 2.166 123.500 121.300 0.057 0.000 2.325 16 W HA -0.196 4.463 4.660 -0.001 0.000 0.299 16 W C 2.504 179.054 176.519 0.052 0.000 1.215 16 W CA 1.659 59.032 57.345 0.047 0.000 1.244 16 W CB -1.331 28.103 29.460 -0.045 0.000 1.140 16 W HN 0.578 nan 8.180 nan 0.000 0.523 17 H N -0.779 118.456 119.070 0.275 0.000 2.460 17 H HA -0.087 4.468 4.556 -0.001 0.000 0.297 17 H C 1.786 177.179 175.328 0.108 0.000 1.103 17 H CA 1.989 58.136 56.048 0.163 0.000 1.292 17 H CB -0.795 29.019 29.762 0.086 0.000 1.376 17 H HN 0.070 nan 8.280 nan 0.000 0.531 18 K N -0.045 120.103 120.400 -0.421 0.000 2.148 18 K HA -0.089 4.231 4.320 -0.000 0.000 0.204 18 K C 1.190 177.706 176.600 -0.141 0.000 1.050 18 K CA 1.382 57.529 56.287 -0.233 0.000 0.942 18 K CB 0.217 32.577 32.500 -0.234 0.000 0.724 18 K HN 0.461 nan 8.250 nan 0.000 0.446 19 D N -0.830 119.480 120.400 -0.149 0.000 2.338 19 D HA 0.036 4.676 4.640 -0.000 0.000 0.208 19 D C -0.300 175.519 176.300 -0.802 0.000 0.997 19 D CA 0.699 54.442 54.000 -0.430 0.000 0.880 19 D CB 0.511 41.036 40.800 -0.459 0.000 0.980 19 D HN 0.034 nan 8.370 nan 0.000 0.509 20 F N 0.277 120.201 119.950 -0.044 0.000 2.564 20 F HA 0.302 4.828 4.527 -0.000 0.000 0.361 20 F C -1.893 173.919 175.800 0.020 0.000 1.161 20 F CA -1.947 56.025 58.000 -0.046 0.000 1.198 20 F CB 1.883 40.805 39.000 -0.130 0.000 1.424 20 F HN -0.244 nan 8.300 nan 0.000 0.517 21 P HA -0.220 nan 4.420 nan 0.000 0.218 21 P C 1.963 179.335 177.300 0.120 0.000 1.146 21 P CA 1.333 64.500 63.100 0.111 0.000 0.820 21 P CB 0.360 32.091 31.700 0.052 0.000 0.778 22 I N -1.215 119.427 120.570 0.121 0.000 3.010 22 I HA -0.193 3.977 4.170 -0.000 0.000 0.271 22 I C 1.728 177.910 176.117 0.109 0.000 1.293 22 I CA 0.498 61.856 61.300 0.098 0.000 1.452 22 I CB -0.156 37.893 38.000 0.082 0.000 1.082 22 I HN -0.082 nan 8.210 nan 0.000 0.484 23 A N 0.155 123.069 122.820 0.156 0.000 2.125 23 A HA -0.141 4.178 4.320 -0.000 0.000 0.219 23 A C 1.789 179.439 177.584 0.110 0.000 1.156 23 A CA 1.172 53.308 52.037 0.165 0.000 0.671 23 A CB -0.151 19.008 19.000 0.264 0.000 0.794 23 A HN 0.245 nan 8.150 nan 0.000 0.459 24 K N 0.278 120.730 120.400 0.087 0.000 2.498 24 K HA 0.198 4.518 4.320 -0.000 0.000 0.207 24 K C 0.903 177.523 176.600 0.033 0.000 1.033 24 K CA 0.383 56.690 56.287 0.034 0.000 1.138 24 K CB -0.039 32.460 32.500 -0.001 0.000 0.860 24 K HN 0.358 nan 8.250 nan 0.000 0.490 25 G N 0.867 109.697 108.800 0.050 0.000 2.583 25 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.275 25 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.275 25 G C 0.691 175.617 174.900 0.044 0.000 1.342 25 G CA -0.244 44.884 45.100 0.046 0.000 1.030 25 G HN 0.052 nan 8.290 nan 0.000 0.520 26 E N -0.478 119.750 120.200 0.046 0.000 2.250 26 E HA -0.029 4.321 4.350 -0.000 0.000 0.192 26 E C 1.400 178.042 176.600 0.072 0.000 0.986 26 E CA 0.418 56.848 56.400 0.049 0.000 0.849 26 E CB 0.280 30.006 29.700 0.042 0.000 0.797 26 E HN 0.628 nan 8.360 nan 0.000 0.482 27 R N 1.026 121.578 120.500 0.086 0.000 2.886 27 R HA 0.272 4.612 4.340 -0.000 0.000 0.306 27 R C -0.162 176.227 176.300 0.148 0.000 1.300 27 R CA -0.383 55.793 56.100 0.126 0.000 1.441 27 R CB 0.399 30.770 30.300 0.119 0.000 1.328 27 R HN -0.221 nan 8.270 nan 0.000 0.629 28 Q N 0.924 120.803 119.800 0.131 0.000 2.259 28 Q HA 0.368 4.708 4.340 -0.000 0.000 0.246 28 Q C -0.504 175.586 176.000 0.151 0.000 0.920 28 Q CA -0.154 55.726 55.803 0.128 0.000 0.895 28 Q CB 2.178 30.969 28.738 0.088 0.000 1.220 28 Q HN 0.346 nan 8.270 nan 0.000 0.439 29 S N 2.501 118.288 115.700 0.145 0.000 2.600 29 S HA 0.669 5.139 4.470 -0.000 0.000 0.300 29 S C -2.312 172.268 174.600 -0.033 0.000 1.087 29 S CA -1.124 57.112 58.200 0.060 0.000 0.965 29 S CB 2.035 65.274 63.200 0.066 0.000 1.089 29 S HN 0.452 nan 8.310 nan 0.000 0.496 30 P HA 0.534 nan 4.420 nan 0.000 0.297 30 P C -0.974 176.174 177.300 -0.254 0.000 1.307 30 P CA -0.453 62.359 63.100 -0.480 0.000 0.773 30 P CB 0.715 31.891 31.700 -0.874 0.000 1.265 31 V N -4.123 115.631 119.914 -0.266 0.000 3.160 31 V HA 0.594 4.714 4.120 -0.000 0.000 0.310 31 V C -0.874 175.125 176.094 -0.159 0.000 1.181 31 V CA -1.026 61.149 62.300 -0.208 0.000 1.047 31 V CB 1.478 33.090 31.823 -0.350 0.000 1.068 31 V HN 0.428 nan 8.190 nan 0.000 0.441 32 D N 0.551 120.859 120.400 -0.154 0.000 2.256 32 D HA 0.475 5.115 4.640 -0.000 0.000 0.250 32 D C -0.480 175.697 176.300 -0.205 0.000 1.093 32 D CA -0.221 53.698 54.000 -0.136 0.000 0.882 32 D CB 1.125 41.860 40.800 -0.109 0.000 1.185 32 D HN 0.657 nan 8.370 nan 0.000 0.437 33 I N 3.256 123.680 120.570 -0.244 0.000 2.310 33 I HA 0.119 4.288 4.170 -0.000 0.000 0.287 33 I C -0.081 175.848 176.117 -0.313 0.000 1.073 33 I CA -0.665 60.399 61.300 -0.393 0.000 1.216 33 I CB 0.917 38.503 38.000 -0.690 0.000 1.415 33 I HN 0.323 nan 8.210 nan 0.000 0.480 34 D N 4.951 125.221 120.400 -0.216 0.000 2.344 34 D HA -0.009 4.630 4.640 -0.000 0.000 0.253 34 D C 1.571 177.819 176.300 -0.088 0.000 1.255 34 D CA -0.034 53.896 54.000 -0.116 0.000 0.894 34 D CB 1.177 41.933 40.800 -0.072 0.000 1.067 34 D HN 0.635 nan 8.370 nan 0.000 0.492 35 T N 1.095 115.637 114.554 -0.021 0.000 2.996 35 T HA -0.207 4.143 4.350 -0.000 0.000 0.271 35 T C 1.158 175.907 174.700 0.083 0.000 1.126 35 T CA 1.151 63.301 62.100 0.082 0.000 1.103 35 T CB -0.282 68.708 68.868 0.204 0.000 0.870 35 T HN 0.501 nan 8.240 nan 0.000 0.528 36 H N 0.060 119.145 119.070 0.026 0.000 2.510 36 H HA 0.325 4.880 4.556 -0.001 0.000 0.266 36 H C 1.332 176.667 175.328 0.012 0.000 1.146 36 H CA 0.418 56.483 56.048 0.029 0.000 0.993 36 H CB 0.721 30.502 29.762 0.031 0.000 1.727 36 H HN 0.544 nan 8.280 nan 0.000 0.590 37 T N -3.584 110.991 114.554 0.035 0.000 2.975 37 T HA 0.401 4.750 4.350 -0.000 0.000 0.261 37 T C 1.040 175.724 174.700 -0.026 0.000 0.984 37 T CA 0.082 62.190 62.100 0.012 0.000 0.911 37 T CB 0.296 69.164 68.868 0.000 0.000 1.127 37 T HN 0.224 nan 8.240 nan 0.000 0.514 38 A N 1.689 124.477 122.820 -0.053 0.000 2.440 38 A HA 0.533 4.852 4.320 -0.000 0.000 0.251 38 A C 0.148 177.706 177.584 -0.044 0.000 1.089 38 A CA -0.252 51.764 52.037 -0.035 0.000 0.779 38 A CB 0.178 19.179 19.000 0.002 0.000 1.022 38 A HN 0.418 nan 8.150 nan 0.000 0.492 39 K N 1.903 122.294 120.400 -0.015 0.000 2.235 39 K HA 0.301 4.621 4.320 -0.000 0.000 0.266 39 K C -1.165 175.423 176.600 -0.020 0.000 0.980 39 K CA -0.583 55.690 56.287 -0.023 0.000 0.849 39 K CB 0.765 33.253 32.500 -0.020 0.000 1.098 39 K HN 0.692 nan 8.250 nan 0.000 0.445 40 Y N 3.526 123.729 120.300 -0.162 0.000 2.544 40 Y HA 0.074 4.624 4.550 0.001 0.000 0.330 40 Y C -0.612 175.212 175.900 -0.127 0.000 1.136 40 Y CA -0.379 57.597 58.100 -0.206 0.000 1.417 40 Y CB 0.538 38.874 38.460 -0.206 0.000 1.229 40 Y HN 0.509 nan 8.280 nan 0.000 0.532 41 D N 9.212 129.306 120.400 -0.510 0.000 2.453 41 D HA 0.285 4.925 4.640 -0.000 0.000 0.238 41 D C -2.051 173.854 176.300 -0.660 0.000 1.088 41 D CA -2.558 51.140 54.000 -0.504 0.000 0.854 41 D CB 1.672 42.349 40.800 -0.204 0.000 1.076 41 D HN 0.395 nan 8.370 nan 0.000 0.533 42 P HA -0.085 nan 4.420 nan 0.000 0.225 42 P C 0.718 177.908 177.300 -0.182 0.000 1.148 42 P CA 0.478 63.288 63.100 -0.485 0.000 0.779 42 P CB 0.404 31.886 31.700 -0.364 0.000 0.780 43 S N -0.259 115.343 115.700 -0.163 0.000 2.489 43 S HA 0.053 4.523 4.470 -0.000 0.000 0.228 43 S C 1.090 175.671 174.600 -0.032 0.000 0.995 43 S CA 0.056 58.211 58.200 -0.075 0.000 0.934 43 S CB -0.546 62.614 63.200 -0.067 0.000 0.771 43 S HN 0.172 nan 8.310 nan 0.000 0.522 44 L N 2.723 123.925 121.223 -0.034 0.000 2.477 44 L HA 0.145 4.485 4.340 -0.000 0.000 0.272 44 L C 0.219 177.132 176.870 0.072 0.000 1.157 44 L CA -0.129 54.736 54.840 0.042 0.000 0.889 44 L CB 0.337 42.417 42.059 0.035 0.000 1.158 44 L HN 0.035 nan 8.230 nan 0.000 0.473 45 K N 4.664 125.123 120.400 0.099 0.000 2.138 45 K HA 0.331 4.650 4.320 -0.000 0.000 0.251 45 K C -2.261 174.436 176.600 0.162 0.000 1.015 45 K CA -1.239 55.102 56.287 0.089 0.000 0.917 45 K CB 0.214 32.743 32.500 0.049 0.000 1.021 45 K HN 0.264 nan 8.250 nan 0.000 0.485 46 P HA 0.092 nan 4.420 nan 0.000 0.274 46 P C -0.730 176.622 177.300 0.086 0.000 1.237 46 P CA -0.337 62.851 63.100 0.148 0.000 0.793 46 P CB 0.504 32.243 31.700 0.065 0.000 0.977 47 L N 0.922 122.181 121.223 0.060 0.000 2.426 47 L HA 0.242 4.582 4.340 -0.000 0.000 0.271 47 L C 0.795 177.598 176.870 -0.112 0.000 1.169 47 L CA 0.337 55.112 54.840 -0.109 0.000 0.836 47 L CB 0.509 42.456 42.059 -0.187 0.000 1.112 47 L HN 0.346 nan 8.230 nan 0.000 0.465 48 S N 2.726 118.335 115.700 -0.152 0.000 2.566 48 S HA 0.585 5.055 4.470 -0.000 0.000 0.324 48 S C -0.727 173.745 174.600 -0.214 0.000 1.081 48 S CA -0.624 57.489 58.200 -0.144 0.000 1.105 48 S CB 0.825 63.962 63.200 -0.105 0.000 0.981 48 S HN 0.279 nan 8.310 nan 0.000 0.464 49 V N 4.433 124.189 119.914 -0.263 0.000 2.555 49 V HA 0.628 4.748 4.120 -0.000 0.000 0.302 49 V C -0.209 175.687 176.094 -0.329 0.000 1.038 49 V CA -0.700 61.337 62.300 -0.439 0.000 0.887 49 V CB 2.102 33.544 31.823 -0.635 0.000 0.991 49 V HN 0.888 nan 8.190 nan 0.000 0.434 50 S N 3.494 119.030 115.700 -0.273 0.000 2.204 50 S HA 0.337 4.807 4.470 -0.000 0.000 0.147 50 S C -0.342 174.320 174.600 0.103 0.000 1.711 50 S CA -0.368 57.786 58.200 -0.078 0.000 1.274 50 S CB -0.014 63.164 63.200 -0.037 0.000 1.257 50 S HN 0.660 nan 8.310 nan 0.000 0.404 51 Y N 2.153 122.441 120.300 -0.020 0.000 2.471 51 Y HA 0.072 4.621 4.550 -0.001 0.000 0.286 51 Y C 1.905 177.807 175.900 0.004 0.000 1.188 51 Y CA -1.171 56.920 58.100 -0.015 0.000 1.286 51 Y CB -0.477 37.970 38.460 -0.022 0.000 1.072 51 Y HN 0.586 nan 8.280 nan 0.000 0.517 52 D N -0.703 119.785 120.400 0.146 0.000 2.350 52 D HA -0.169 4.470 4.640 -0.000 0.000 0.216 52 D C 0.642 176.990 176.300 0.081 0.000 0.968 52 D CA 0.760 54.813 54.000 0.088 0.000 0.894 52 D CB 0.154 40.983 40.800 0.049 0.000 0.909 52 D HN 0.288 nan 8.370 nan 0.000 0.520 53 Q N -0.050 119.808 119.800 0.096 0.000 2.110 53 Q HA 0.382 4.722 4.340 -0.000 0.000 0.232 53 Q C -0.341 175.727 176.000 0.114 0.000 0.810 53 Q CA -0.261 55.594 55.803 0.087 0.000 1.083 53 Q CB 1.502 30.281 28.738 0.068 0.000 1.193 53 Q HN 0.313 nan 8.270 nan 0.000 0.471 54 A N 0.202 123.103 122.820 0.135 0.000 2.498 54 A HA 0.391 4.711 4.320 -0.000 0.000 0.239 54 A C -0.014 177.742 177.584 0.288 0.000 1.068 54 A CA 0.378 52.527 52.037 0.187 0.000 0.766 54 A CB 0.361 19.420 19.000 0.098 0.000 1.003 54 A HN 0.170 nan 8.150 nan 0.000 0.497 55 T N 2.444 117.231 114.554 0.388 0.000 3.064 55 T HA 0.396 4.746 4.350 -0.000 0.000 0.367 55 T C 0.203 175.006 174.700 0.172 0.000 1.202 55 T CA -0.039 62.208 62.100 0.244 0.000 1.133 55 T CB 0.160 69.120 68.868 0.154 0.000 1.074 55 T HN 0.937 nan 8.240 nan 0.000 0.519 56 S N 3.136 118.814 115.700 -0.037 0.000 2.572 56 S HA 0.406 4.876 4.470 -0.000 0.000 0.279 56 S C 0.935 175.385 174.600 -0.251 0.000 1.341 56 S CA -0.687 57.158 58.200 -0.593 0.000 1.043 56 S CB 0.809 63.763 63.200 -0.411 0.000 0.887 56 S HN 0.567 nan 8.310 nan 0.000 0.516 57 L N 1.072 122.137 121.223 -0.262 0.000 2.614 57 L HA 0.388 4.728 4.340 -0.000 0.000 0.185 57 L C 1.093 177.933 176.870 -0.051 0.000 1.098 57 L CA -0.041 54.736 54.840 -0.104 0.000 0.852 57 L CB -0.000 42.015 42.059 -0.072 0.000 1.213 57 L HN 0.878 nan 8.230 nan 0.000 0.491 58 R N -0.290 120.164 120.500 -0.076 0.000 2.766 58 R HA 0.604 4.944 4.340 -0.000 0.000 0.270 58 R C -1.586 174.644 176.300 -0.116 0.000 1.035 58 R CA -0.705 55.378 56.100 -0.028 0.000 0.911 58 R CB 2.197 32.473 30.300 -0.041 0.000 1.243 58 R HN -0.023 nan 8.270 nan 0.000 0.460 59 I N 1.648 122.125 120.570 -0.155 0.000 2.465 59 I HA 0.544 4.714 4.170 -0.000 0.000 0.291 59 I C -1.722 174.302 176.117 -0.154 0.000 1.014 59 I CA -1.291 59.837 61.300 -0.286 0.000 1.093 59 I CB 1.931 39.554 38.000 -0.630 0.000 1.267 59 I HN 0.689 nan 8.210 nan 0.000 0.431 60 L N 7.719 128.889 121.223 -0.089 0.000 2.409 60 L HA 0.581 4.921 4.340 -0.000 0.000 0.262 60 L C -1.588 175.303 176.870 0.035 0.000 0.992 60 L CA -0.376 54.441 54.840 -0.037 0.000 0.817 60 L CB 1.972 44.009 42.059 -0.037 0.000 1.350 60 L HN 0.615 nan 8.230 nan 0.000 0.411 61 N N 2.408 121.124 118.700 0.027 0.000 2.457 61 N HA 0.239 4.978 4.740 -0.000 0.000 0.250 61 N C -0.480 175.049 175.510 0.030 0.000 0.982 61 N CA -0.349 52.745 53.050 0.073 0.000 0.941 61 N CB 0.861 39.375 38.487 0.045 0.000 1.120 61 N HN 0.790 nan 8.380 nan 0.000 0.505 62 N N 3.203 121.926 118.700 0.039 0.000 2.235 62 N HA 0.142 4.882 4.740 -0.000 0.000 0.209 62 N C 0.969 176.375 175.510 -0.173 0.000 1.122 62 N CA 0.418 53.452 53.050 -0.026 0.000 0.845 62 N CB -0.024 38.483 38.487 0.033 0.000 1.004 62 N HN 0.700 nan 8.380 nan 0.000 0.499 63 G N -0.095 108.638 108.800 -0.111 0.000 2.195 63 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.246 63 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.246 63 G C 0.587 175.387 174.900 -0.168 0.000 0.984 63 G CA 0.539 45.523 45.100 -0.192 0.000 0.633 63 G HN 0.545 nan 8.290 nan 0.000 0.525 64 H N -0.973 118.232 119.070 0.226 0.000 2.735 64 H HA 0.500 5.056 4.556 -0.001 0.000 0.250 64 H C 1.221 176.713 175.328 0.273 0.000 0.948 64 H CA 1.203 57.458 56.048 0.344 0.000 1.137 64 H CB 1.018 30.977 29.762 0.328 0.000 1.440 64 H HN 0.539 nan 8.280 nan 0.000 0.444 65 S N -0.376 115.492 115.700 0.280 0.000 2.714 65 S HA 0.456 4.925 4.470 -0.000 0.000 0.280 65 S C -2.004 172.741 174.600 0.242 0.000 1.200 65 S CA -0.716 57.599 58.200 0.191 0.000 0.900 65 S CB 0.398 63.591 63.200 -0.012 0.000 1.235 65 S HN 0.106 nan 8.310 nan 0.000 0.512 66 F N 1.865 121.928 119.950 0.187 0.000 2.547 66 F HA 0.880 5.407 4.527 -0.001 0.000 0.316 66 F C -0.849 174.989 175.800 0.064 0.000 1.121 66 F CA -0.821 57.212 58.000 0.055 0.000 0.911 66 F CB 0.870 39.846 39.000 -0.039 0.000 1.179 66 F HN 0.591 nan 8.300 nan 0.000 0.443 67 N N 1.146 119.886 118.700 0.067 0.000 2.262 67 N HA 0.676 5.416 4.740 -0.000 0.000 0.295 67 N C -2.022 173.391 175.510 -0.161 0.000 1.161 67 N CA -1.064 51.956 53.050 -0.050 0.000 0.767 67 N CB 2.337 40.817 38.487 -0.011 0.000 1.499 67 N HN 0.479 nan 8.380 nan 0.000 0.476 68 V N 0.545 120.207 119.914 -0.419 0.000 2.394 68 V HA 0.282 4.402 4.120 -0.000 0.000 0.282 68 V C -0.057 175.828 176.094 -0.348 0.000 1.031 68 V CA -0.623 61.357 62.300 -0.532 0.000 0.881 68 V CB 0.853 32.110 31.823 -0.945 0.000 0.982 68 V HN 0.650 nan 8.190 nan 0.000 0.451 69 E N 3.938 123.974 120.200 -0.272 0.000 2.266 69 E HA 0.556 4.906 4.350 -0.000 0.000 0.277 69 E C -1.371 175.068 176.600 -0.269 0.000 1.018 69 E CA -0.281 56.040 56.400 -0.133 0.000 0.840 69 E CB 1.621 31.267 29.700 -0.091 0.000 1.082 69 E HN 0.467 nan 8.360 nan 0.000 0.395 70 F N 0.467 120.416 119.950 -0.002 0.000 2.598 70 F HA 0.166 4.693 4.527 -0.001 0.000 0.327 70 F C 0.256 176.087 175.800 0.052 0.000 1.057 70 F CA -1.031 56.991 58.000 0.037 0.000 0.957 70 F CB 1.334 40.358 39.000 0.040 0.000 1.278 70 F HN 0.279 nan 8.300 nan 0.000 0.484 71 D N 1.536 122.080 120.400 0.239 0.000 2.365 71 D HA 0.101 4.741 4.640 -0.000 0.000 0.237 71 D C -0.340 176.084 176.300 0.205 0.000 1.190 71 D CA -0.256 53.847 54.000 0.173 0.000 0.867 71 D CB 0.419 41.294 40.800 0.125 0.000 1.050 71 D HN 0.510 nan 8.370 nan 0.000 0.491 72 D N 1.491 122.025 120.400 0.224 0.000 2.722 72 D HA -0.019 4.621 4.640 -0.000 0.000 0.239 72 D C 0.947 177.400 176.300 0.254 0.000 1.249 72 D CA -0.301 53.848 54.000 0.247 0.000 0.830 72 D CB -0.055 40.981 40.800 0.393 0.000 1.025 72 D HN 0.199 nan 8.370 nan 0.000 0.486 73 S N -0.592 115.217 115.700 0.181 0.000 2.371 73 S HA -0.049 4.421 4.470 -0.000 0.000 0.221 73 S C 1.019 175.693 174.600 0.123 0.000 1.036 73 S CA 0.274 58.569 58.200 0.159 0.000 0.965 73 S CB -0.185 63.084 63.200 0.115 0.000 0.845 73 S HN 0.263 nan 8.310 nan 0.000 0.475 74 Q N 0.655 120.511 119.800 0.093 0.000 2.195 74 Q HA 0.371 4.711 4.340 -0.000 0.000 0.250 74 Q C -1.139 174.883 176.000 0.037 0.000 0.988 74 Q CA -0.555 55.284 55.803 0.060 0.000 0.911 74 Q CB 0.819 29.589 28.738 0.054 0.000 1.258 74 Q HN 0.148 nan 8.270 nan 0.000 0.475 75 D N 0.461 120.868 120.400 0.012 0.000 3.008 75 D HA 0.042 4.682 4.640 -0.000 0.000 0.242 75 D C 0.160 176.467 176.300 0.011 0.000 1.222 75 D CA 0.336 54.327 54.000 -0.014 0.000 0.883 75 D CB 0.155 40.938 40.800 -0.028 0.000 1.110 75 D HN 0.326 nan 8.370 nan 0.000 0.455 76 K N 0.134 120.555 120.400 0.036 0.000 1.975 76 K HA 0.108 4.428 4.320 -0.000 0.000 0.217 76 K C 0.895 177.539 176.600 0.073 0.000 1.037 76 K CA 0.724 57.045 56.287 0.057 0.000 0.971 76 K CB -0.009 32.538 32.500 0.078 0.000 0.749 76 K HN 0.076 nan 8.250 nan 0.000 0.444 77 A N 2.087 124.961 122.820 0.090 0.000 2.343 77 A HA 0.417 4.736 4.320 -0.000 0.000 0.305 77 A C -0.238 177.445 177.584 0.165 0.000 1.308 77 A CA -0.574 51.560 52.037 0.163 0.000 0.949 77 A CB -0.364 18.665 19.000 0.049 0.000 1.148 77 A HN 0.213 nan 8.150 nan 0.000 0.545 78 V N 1.066 121.072 119.914 0.153 0.000 3.074 78 V HA 0.895 5.014 4.120 -0.000 0.000 0.314 78 V C -0.754 175.351 176.094 0.019 0.000 1.117 78 V CA -1.075 61.273 62.300 0.080 0.000 1.014 78 V CB 1.655 33.471 31.823 -0.011 0.000 1.057 78 V HN 0.940 nan 8.190 nan 0.000 0.438 79 L N 2.653 123.831 121.223 -0.075 0.000 2.362 79 L HA 0.946 5.286 4.340 -0.000 0.000 0.271 79 L C -0.433 176.337 176.870 -0.166 0.000 1.002 79 L CA 0.012 54.701 54.840 -0.251 0.000 0.818 79 L CB 1.654 43.343 42.059 -0.615 0.000 1.298 79 L HN 1.134 nan 8.230 nan 0.000 0.420 80 K N 2.704 122.997 120.400 -0.179 0.000 2.580 80 K HA 0.889 5.208 4.320 -0.000 0.000 0.288 80 K C -0.192 176.324 176.600 -0.139 0.000 1.041 80 K CA -0.645 55.575 56.287 -0.111 0.000 0.855 80 K CB 0.566 33.033 32.500 -0.054 0.000 1.543 80 K HN 1.202 nan 8.250 nan 0.000 0.388 81 G N -0.652 108.093 108.800 -0.091 0.000 2.632 81 G HA2 0.201 4.160 3.960 -0.000 0.000 0.224 81 G HA3 0.201 4.160 3.960 -0.000 0.000 0.224 81 G C 0.591 175.430 174.900 -0.103 0.000 1.341 81 G CA 0.473 45.527 45.100 -0.076 0.000 0.880 81 G HN 1.892 nan 8.290 nan 0.000 0.566 82 G N -0.823 107.944 108.800 -0.054 0.000 2.574 82 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.286 82 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.286 82 G C -0.438 174.465 174.900 0.006 0.000 1.212 82 G CA 1.554 46.627 45.100 -0.045 0.000 0.979 82 G HN 1.630 nan 8.290 nan 0.000 0.557 83 P HA 0.295 nan 4.420 nan 0.000 0.262 83 P C 0.514 177.791 177.300 -0.038 0.000 1.304 83 P CA 0.135 63.237 63.100 0.002 0.000 0.859 83 P CB -0.021 31.696 31.700 0.028 0.000 1.310 84 L N 0.314 121.488 121.223 -0.082 0.000 2.379 84 L HA 0.425 4.764 4.340 -0.000 0.000 0.269 84 L C 0.349 177.236 176.870 0.027 0.000 1.084 84 L CA -0.430 54.384 54.840 -0.043 0.000 0.802 84 L CB 0.663 42.634 42.059 -0.146 0.000 1.175 84 L HN -0.225 nan 8.230 nan 0.000 0.448 85 D N 1.958 122.411 120.400 0.087 0.000 2.408 85 D HA 0.554 5.194 4.640 -0.000 0.000 0.243 85 D C 0.238 176.577 176.300 0.064 0.000 1.075 85 D CA 0.241 54.271 54.000 0.051 0.000 0.832 85 D CB 2.056 42.875 40.800 0.032 0.000 1.162 85 D HN 0.769 nan 8.370 nan 0.000 0.515 86 G N 1.749 110.561 108.800 0.020 0.000 2.655 86 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.680 86 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.680 86 G C -0.522 174.381 174.900 0.005 0.000 1.302 86 G CA -0.921 44.160 45.100 -0.033 0.000 0.872 86 G HN 0.415 nan 8.290 nan 0.000 0.540 87 T N 0.721 115.213 114.554 -0.104 0.000 2.829 87 T HA 0.635 4.985 4.350 -0.000 0.000 0.282 87 T C -0.963 173.594 174.700 -0.238 0.000 0.990 87 T CA 0.130 62.175 62.100 -0.093 0.000 1.028 87 T CB 1.053 69.845 68.868 -0.126 0.000 0.951 87 T HN 0.481 nan 8.240 nan 0.000 0.460 88 Y N 1.696 121.873 120.300 -0.204 0.000 2.376 88 Y HA 0.471 5.021 4.550 0.000 0.000 0.340 88 Y C 0.738 176.489 175.900 -0.248 0.000 0.965 88 Y CA -1.092 56.868 58.100 -0.233 0.000 1.078 88 Y CB 1.345 39.692 38.460 -0.188 0.000 1.193 88 Y HN 0.306 nan 8.280 nan 0.000 0.452 89 R N 2.755 123.032 120.500 -0.371 0.000 2.368 89 R HA 0.356 4.696 4.340 -0.000 0.000 0.302 89 R C -1.055 175.201 176.300 -0.073 0.000 1.002 89 R CA -1.226 54.675 56.100 -0.332 0.000 0.929 89 R CB 1.786 31.653 30.300 -0.722 0.000 1.073 89 R HN 0.552 nan 8.270 nan 0.000 0.464 90 L N 4.092 125.359 121.223 0.073 0.000 2.418 90 L HA 0.087 4.427 4.340 -0.000 0.000 0.274 90 L C 0.817 177.661 176.870 -0.043 0.000 1.135 90 L CA 0.758 55.518 54.840 -0.133 0.000 0.870 90 L CB 0.353 42.215 42.059 -0.329 0.000 1.154 90 L HN 0.763 nan 8.230 nan 0.000 0.462 91 I N 2.595 123.182 120.570 0.029 0.000 3.718 91 I HA 0.161 4.330 4.170 -0.000 0.000 0.297 91 I C -0.303 175.923 176.117 0.181 0.000 1.220 91 I CA 0.077 61.490 61.300 0.188 0.000 1.381 91 I CB 0.313 38.493 38.000 0.300 0.000 1.238 91 I HN 0.898 nan 8.210 nan 0.000 0.448 92 Q N 0.421 120.294 119.800 0.122 0.000 2.756 92 Q HA 0.378 4.718 4.340 -0.000 0.000 0.295 92 Q C -1.295 174.829 176.000 0.206 0.000 0.903 92 Q CA -0.808 55.114 55.803 0.199 0.000 0.768 92 Q CB 1.301 30.093 28.738 0.089 0.000 1.472 92 Q HN 0.145 nan 8.270 nan 0.000 0.416 93 F N -1.244 118.794 119.950 0.146 0.000 2.599 93 F HA 0.933 5.460 4.527 0.001 0.000 0.311 93 F C -0.941 174.859 175.800 -0.000 0.000 1.076 93 F CA -0.541 57.455 58.000 -0.007 0.000 0.937 93 F CB 1.950 40.901 39.000 -0.082 0.000 1.282 93 F HN 0.918 nan 8.300 nan 0.000 0.460 94 H N -0.568 118.538 119.070 0.059 0.000 2.918 94 H HA 0.647 5.203 4.556 -0.000 0.000 0.303 94 H C -2.294 172.716 175.328 -0.530 0.000 1.380 94 H CA -1.062 54.859 56.048 -0.212 0.000 1.134 94 H CB 1.722 31.388 29.762 -0.159 0.000 1.842 94 H HN 0.653 nan 8.280 nan 0.000 0.533 95 F N -0.314 119.455 119.950 -0.301 0.000 2.640 95 F HA 0.530 5.056 4.527 -0.001 0.000 0.324 95 F C 0.009 175.672 175.800 -0.228 0.000 1.077 95 F CA -0.648 57.230 58.000 -0.203 0.000 0.965 95 F CB 1.863 40.770 39.000 -0.154 0.000 1.351 95 F HN 0.442 nan 8.300 nan 0.000 0.487 96 H N -0.197 119.113 119.070 0.400 0.000 2.771 96 H HA 0.383 4.939 4.556 -0.001 0.000 0.361 96 H C -1.583 174.010 175.328 0.443 0.000 1.108 96 H CA -0.943 55.224 56.048 0.199 0.000 1.201 96 H CB 2.256 32.123 29.762 0.174 0.000 1.681 96 H HN 0.809 nan 8.280 nan 0.000 0.534 97 W N 1.385 122.917 121.300 0.387 0.000 3.018 97 W HA 0.693 5.352 4.660 -0.001 0.000 0.352 97 W C -0.876 175.871 176.519 0.379 0.000 1.230 97 W CA -1.314 56.244 57.345 0.355 0.000 1.162 97 W CB 0.571 30.284 29.460 0.421 0.000 1.483 97 W HN 0.717 nan 8.180 nan 0.000 0.584 98 G N -0.255 108.843 108.800 0.496 0.000 2.667 98 G HA2 0.429 4.389 3.960 -0.000 0.000 0.310 98 G HA3 0.429 4.389 3.960 -0.000 0.000 0.310 98 G C 0.260 175.395 174.900 0.391 0.000 1.259 98 G CA -0.452 44.906 45.100 0.429 0.000 1.019 98 G HN 0.922 nan 8.290 nan 0.000 0.496 99 S N -1.395 114.490 115.700 0.309 0.000 2.522 99 S HA 0.134 4.604 4.470 -0.000 0.000 0.227 99 S C 0.622 175.332 174.600 0.183 0.000 0.986 99 S CA 0.904 59.242 58.200 0.230 0.000 0.929 99 S CB -0.810 62.501 63.200 0.184 0.000 0.769 99 S HN 0.977 nan 8.310 nan 0.000 0.529 100 L N -3.306 118.025 121.223 0.179 0.000 2.479 100 L HA 0.713 5.053 4.340 -0.000 0.000 0.255 100 L C -0.241 176.697 176.870 0.113 0.000 1.026 100 L CA -0.834 54.079 54.840 0.123 0.000 0.842 100 L CB 0.471 42.587 42.059 0.095 0.000 1.444 100 L HN -0.324 nan 8.230 nan 0.000 0.409 101 D N 1.419 121.864 120.400 0.075 0.000 2.182 101 D HA -0.054 4.586 4.640 -0.000 0.000 0.201 101 D C 1.921 178.241 176.300 0.034 0.000 0.986 101 D CA 2.002 56.038 54.000 0.059 0.000 0.847 101 D CB -0.068 40.752 40.800 0.032 0.000 0.942 101 D HN 0.943 nan 8.370 nan 0.000 0.467 102 G N -0.141 108.669 108.800 0.017 0.000 2.708 102 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.210 102 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.210 102 G C 0.438 175.304 174.900 -0.056 0.000 1.141 102 G CA 0.293 45.378 45.100 -0.025 0.000 0.788 102 G HN 0.411 nan 8.290 nan 0.000 0.531 103 Q N -3.721 116.057 119.800 -0.037 0.000 2.534 103 Q HA 0.594 4.934 4.340 -0.000 0.000 0.290 103 Q C 0.067 175.965 176.000 -0.170 0.000 0.991 103 Q CA -0.513 55.189 55.803 -0.168 0.000 0.783 103 Q CB 1.469 30.144 28.738 -0.106 0.000 1.470 103 Q HN 0.362 nan 8.270 nan 0.000 0.406 104 G N 0.486 108.950 108.800 -0.560 0.000 3.302 104 G HA2 -0.146 3.813 3.960 -0.000 0.000 0.216 104 G HA3 -0.146 3.813 3.960 -0.000 0.000 0.216 104 G C 0.036 174.770 174.900 -0.276 0.000 1.008 104 G CA 0.090 44.980 45.100 -0.351 0.000 0.852 104 G HN 1.117 nan 8.290 nan 0.000 0.485 105 S N 0.447 116.035 115.700 -0.187 0.000 2.603 105 S HA 0.590 5.060 4.470 -0.000 0.000 0.268 105 S C 0.837 175.386 174.600 -0.086 0.000 1.317 105 S CA 0.532 58.771 58.200 0.065 0.000 1.012 105 S CB 2.061 65.462 63.200 0.335 0.000 0.926 105 S HN 0.341 nan 8.310 nan 0.000 0.539 106 E N 0.659 120.902 120.200 0.071 0.000 2.099 106 E HA 0.029 4.378 4.350 -0.000 0.000 0.191 106 E C -0.106 176.426 176.600 -0.113 0.000 0.962 106 E CA 0.553 56.939 56.400 -0.023 0.000 0.826 106 E CB -0.131 29.507 29.700 -0.104 0.000 0.788 106 E HN 0.769 nan 8.360 nan 0.000 0.461 107 H N 0.552 119.705 119.070 0.138 0.000 2.551 107 H HA 0.175 4.730 4.556 -0.001 0.000 0.358 107 H C 0.003 175.455 175.328 0.207 0.000 1.151 107 H CA 0.290 56.420 56.048 0.138 0.000 1.374 107 H CB 1.112 30.988 29.762 0.190 0.000 1.473 107 H HN -0.003 nan 8.280 nan 0.000 0.574 108 T N -0.900 113.744 114.554 0.151 0.000 2.916 108 T HA 0.587 4.937 4.350 -0.000 0.000 0.292 108 T C -0.875 173.796 174.700 -0.049 0.000 1.055 108 T CA -1.011 61.094 62.100 0.008 0.000 1.009 108 T CB 1.265 70.094 68.868 -0.065 0.000 1.118 108 T HN 0.270 nan 8.240 nan 0.000 0.497 109 V N 2.459 122.310 119.914 -0.105 0.000 2.350 109 V HA 0.363 4.483 4.120 -0.000 0.000 0.285 109 V C -0.311 175.722 176.094 -0.103 0.000 1.014 109 V CA -0.525 61.695 62.300 -0.134 0.000 0.831 109 V CB 0.668 32.459 31.823 -0.055 0.000 1.000 109 V HN 1.127 nan 8.190 nan 0.000 0.433 110 D N 4.045 124.379 120.400 -0.110 0.000 2.772 110 D HA -0.203 4.437 4.640 -0.000 0.000 0.233 110 D C 0.964 177.218 176.300 -0.076 0.000 1.143 110 D CA 1.261 55.217 54.000 -0.073 0.000 0.700 110 D CB -0.609 40.170 40.800 -0.034 0.000 1.076 110 D HN 0.977 nan 8.370 nan 0.000 0.430 111 K N -2.469 117.878 120.400 -0.089 0.000 3.553 111 K HA -0.254 4.065 4.320 -0.000 0.000 0.303 111 K C 0.511 177.042 176.600 -0.114 0.000 1.327 111 K CA 1.413 57.648 56.287 -0.087 0.000 0.983 111 K CB -0.679 31.781 32.500 -0.066 0.000 1.275 111 K HN 0.353 nan 8.250 nan 0.000 0.453 112 K N 2.464 122.777 120.400 -0.145 0.000 2.297 112 K HA 0.169 4.489 4.320 -0.000 0.000 0.286 112 K C -0.641 175.790 176.600 -0.283 0.000 1.053 112 K CA -0.096 56.054 56.287 -0.228 0.000 0.940 112 K CB 0.601 32.931 32.500 -0.282 0.000 1.019 112 K HN -0.036 nan 8.250 nan 0.000 0.475 113 K N 2.694 122.919 120.400 -0.291 0.000 2.098 113 K HA 0.247 4.567 4.320 -0.000 0.000 0.261 113 K C -0.966 175.422 176.600 -0.354 0.000 0.987 113 K CA -0.458 55.674 56.287 -0.259 0.000 0.916 113 K CB 0.789 33.131 32.500 -0.263 0.000 1.039 113 K HN 0.348 nan 8.250 nan 0.000 0.455 114 Y N -0.466 119.735 120.300 -0.164 0.000 2.602 114 Y HA 0.334 4.883 4.550 -0.001 0.000 0.330 114 Y C 1.135 177.033 175.900 -0.004 0.000 1.114 114 Y CA -0.543 57.516 58.100 -0.068 0.000 1.182 114 Y CB 1.482 39.941 38.460 -0.002 0.000 1.305 114 Y HN 0.707 nan 8.280 nan 0.000 0.502 115 A N 0.718 123.672 122.820 0.223 0.000 2.067 115 A HA 0.414 4.734 4.320 -0.000 0.000 0.219 115 A C 0.689 178.443 177.584 0.283 0.000 1.158 115 A CA 1.568 53.717 52.037 0.186 0.000 0.661 115 A CB -0.508 18.586 19.000 0.156 0.000 0.801 115 A HN 0.785 nan 8.150 nan 0.000 0.452 116 A N -1.679 121.356 122.820 0.360 0.000 2.540 116 A HA 0.643 4.963 4.320 -0.000 0.000 0.291 116 A C -1.097 176.752 177.584 0.441 0.000 1.083 116 A CA -0.136 52.174 52.037 0.454 0.000 0.650 116 A CB 0.570 19.926 19.000 0.595 0.000 1.292 116 A HN 0.247 nan 8.150 nan 0.000 0.435 117 E N -0.139 120.316 120.200 0.426 0.000 2.290 117 E HA 0.548 4.898 4.350 -0.000 0.000 0.274 117 E C -1.976 174.677 176.600 0.087 0.000 0.889 117 E CA -0.615 55.942 56.400 0.263 0.000 0.760 117 E CB 1.793 31.632 29.700 0.232 0.000 1.206 117 E HN 0.892 nan 8.360 nan 0.000 0.419 118 L N 4.299 125.480 121.223 -0.070 0.000 2.309 118 L HA 0.490 4.830 4.340 -0.000 0.000 0.282 118 L C -1.561 175.140 176.870 -0.282 0.000 1.036 118 L CA -0.159 54.413 54.840 -0.447 0.000 0.806 118 L CB 1.226 43.023 42.059 -0.437 0.000 1.220 118 L HN 0.680 nan 8.230 nan 0.000 0.429 119 H N 5.247 124.077 119.070 -0.400 0.000 2.646 119 H HA 0.491 5.047 4.556 -0.000 0.000 0.328 119 H C -1.121 174.053 175.328 -0.256 0.000 0.998 119 H CA -0.821 55.064 56.048 -0.271 0.000 1.225 119 H CB 1.467 31.019 29.762 -0.351 0.000 1.457 119 H HN 0.483 nan 8.280 nan 0.000 0.505 120 L N 4.522 125.744 121.223 -0.000 0.000 2.262 120 L HA 0.259 4.598 4.340 -0.000 0.000 0.288 120 L C -0.397 176.396 176.870 -0.129 0.000 1.035 120 L CA -0.637 54.170 54.840 -0.055 0.000 0.820 120 L CB 1.152 43.199 42.059 -0.020 0.000 1.204 120 L HN 0.369 nan 8.230 nan 0.000 0.424 121 V N 2.999 122.826 119.914 -0.145 0.000 2.432 121 V HA 0.362 4.482 4.120 -0.000 0.000 0.275 121 V C -0.455 175.529 176.094 -0.183 0.000 1.043 121 V CA -0.574 61.695 62.300 -0.053 0.000 0.925 121 V CB 0.808 32.724 31.823 0.155 0.000 0.985 121 V HN 0.658 nan 8.190 nan 0.000 0.466 122 H N 3.195 122.365 119.070 0.167 0.000 2.768 122 H HA 0.616 5.172 4.556 -0.001 0.000 0.371 122 H C -0.818 174.755 175.328 0.408 0.000 1.151 122 H CA -0.700 55.481 56.048 0.221 0.000 1.165 122 H CB 1.559 31.398 29.762 0.128 0.000 1.722 122 H HN 0.792 nan 8.280 nan 0.000 0.543 123 W N 1.326 122.880 121.300 0.424 0.000 2.666 123 W HA 0.435 5.094 4.660 -0.001 0.000 0.334 123 W C -0.718 175.808 176.519 0.010 0.000 1.051 123 W CA -0.903 56.606 57.345 0.273 0.000 1.224 123 W CB 0.962 30.574 29.460 0.253 0.000 1.405 123 W HN 0.466 nan 8.180 nan 0.000 0.513 124 N N 3.437 122.105 118.700 -0.053 0.000 2.427 124 N HA -0.018 4.722 4.740 -0.000 0.000 0.269 124 N C 0.706 176.117 175.510 -0.164 0.000 1.235 124 N CA 0.582 53.250 53.050 -0.637 0.000 0.934 124 N CB 0.800 39.011 38.487 -0.460 0.000 1.121 124 N HN 0.542 nan 8.380 nan 0.000 0.480 128 Y N 1.889 122.236 120.300 0.078 0.000 2.466 128 Y HA 0.318 4.867 4.550 -0.001 0.000 0.272 128 Y C 1.869 177.820 175.900 0.085 0.000 1.169 128 Y CA 0.755 58.895 58.100 0.067 0.000 1.285 128 Y CB 0.876 39.360 38.460 0.040 0.000 1.078 128 Y HN 0.487 nan 8.280 nan 0.000 0.523 129 G N 0.354 109.315 108.800 0.270 0.000 2.507 129 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.240 129 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.240 129 G C 0.015 174.980 174.900 0.108 0.000 1.119 129 G CA 0.731 45.959 45.100 0.214 0.000 0.664 129 G HN 0.436 nan 8.290 nan 0.000 0.516 130 D N -1.745 118.537 120.400 -0.196 0.000 2.653 130 D HA 0.376 5.016 4.640 -0.000 0.000 0.258 130 D C 0.534 176.272 176.300 -0.937 0.000 1.252 130 D CA -0.303 53.202 54.000 -0.825 0.000 0.777 130 D CB 0.101 40.683 40.800 -0.364 0.000 1.339 130 D HN 0.255 nan 8.370 nan 0.000 0.422 131 F N 1.323 120.440 119.950 -1.389 0.000 2.126 131 F HA 0.017 4.544 4.527 -0.001 0.000 0.299 131 F C 2.198 177.779 175.800 -0.365 0.000 1.096 131 F CA 2.621 60.106 58.000 -0.859 0.000 1.255 131 F CB -0.292 38.302 39.000 -0.677 0.000 0.997 131 F HN 0.555 nan 8.300 nan 0.000 0.479 132 G N 0.030 108.720 108.800 -0.183 0.000 2.418 132 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 132 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 132 G C 1.729 176.503 174.900 -0.211 0.000 1.158 132 G CA 0.924 45.938 45.100 -0.144 0.000 0.771 132 G HN 0.354 nan 8.290 nan 0.000 0.545 133 K N 0.505 120.789 120.400 -0.194 0.000 2.103 133 K HA 0.185 4.505 4.320 -0.000 0.000 0.204 133 K C 2.963 179.401 176.600 -0.270 0.000 1.052 133 K CA 0.705 56.890 56.287 -0.170 0.000 0.945 133 K CB -0.173 32.283 32.500 -0.073 0.000 0.722 133 K HN 0.243 nan 8.250 nan 0.000 0.443 134 A N 1.702 124.373 122.820 -0.250 0.000 1.917 134 A HA -0.163 4.156 4.320 -0.000 0.000 0.219 134 A C 2.331 179.702 177.584 -0.356 0.000 1.182 134 A CA 2.058 53.944 52.037 -0.252 0.000 0.633 134 A CB -1.017 17.990 19.000 0.011 0.000 0.819 134 A HN 0.221 nan 8.150 nan 0.000 0.448 135 V N -2.494 117.163 119.914 -0.429 0.000 3.241 135 V HA -0.176 3.944 4.120 -0.000 0.000 0.269 135 V C 1.562 177.503 176.094 -0.254 0.000 1.151 135 V CA 1.968 64.049 62.300 -0.366 0.000 1.158 135 V CB -1.141 30.415 31.823 -0.446 0.000 0.764 135 V HN 0.650 nan 8.190 nan 0.000 0.508 136 Q N -0.112 119.525 119.800 -0.271 0.000 2.360 136 Q HA 0.196 4.536 4.340 -0.000 0.000 0.202 136 Q C 0.210 176.064 176.000 -0.243 0.000 0.915 136 Q CA 0.157 55.832 55.803 -0.214 0.000 0.943 136 Q CB 0.273 28.894 28.738 -0.196 0.000 1.064 136 Q HN 0.659 nan 8.270 nan 0.000 0.511 137 Q N 0.623 120.223 119.800 -0.334 0.000 2.306 137 Q HA 0.203 4.543 4.340 -0.000 0.000 0.265 137 Q C -1.969 173.934 176.000 -0.161 0.000 1.022 137 Q CA -2.164 53.440 55.803 -0.331 0.000 0.853 137 Q CB 1.249 29.536 28.738 -0.752 0.000 1.327 137 Q HN -0.071 nan 8.270 nan 0.000 0.449 138 P HA -0.094 nan 4.420 nan 0.000 0.234 138 P C 0.062 177.373 177.300 0.019 0.000 1.167 138 P CA 1.043 64.131 63.100 -0.021 0.000 0.763 138 P CB 0.430 32.131 31.700 0.002 0.000 0.835 139 D N -1.761 118.677 120.400 0.063 0.000 2.599 139 D HA 0.104 4.744 4.640 -0.000 0.000 0.249 139 D C 1.523 177.983 176.300 0.266 0.000 1.313 139 D CA -0.353 53.743 54.000 0.160 0.000 0.815 139 D CB -0.883 40.033 40.800 0.193 0.000 1.077 139 D HN -0.016 nan 8.370 nan 0.000 0.492 140 G N 0.401 109.280 108.800 0.132 0.000 2.448 140 G HA2 0.141 4.101 3.960 -0.000 0.000 0.218 140 G HA3 0.141 4.101 3.960 -0.000 0.000 0.218 140 G C 0.677 175.736 174.900 0.265 0.000 1.135 140 G CA 0.362 45.557 45.100 0.159 0.000 0.784 140 G HN 0.278 nan 8.290 nan 0.000 0.543 141 L N -0.390 120.963 121.223 0.217 0.000 2.371 141 L HA 0.736 5.076 4.340 -0.000 0.000 0.262 141 L C -0.754 176.151 176.870 0.059 0.000 1.006 141 L CA -1.154 53.826 54.840 0.234 0.000 0.818 141 L CB 2.487 44.581 42.059 0.057 0.000 1.354 141 L HN -0.006 nan 8.230 nan 0.000 0.415 142 A N 2.088 124.887 122.820 -0.036 0.000 2.335 142 A HA 0.757 5.077 4.320 -0.000 0.000 0.304 142 A C -1.052 176.412 177.584 -0.201 0.000 1.118 142 A CA -0.455 51.350 52.037 -0.386 0.000 0.757 142 A CB 1.548 20.010 19.000 -0.896 0.000 1.188 142 A HN 0.348 nan 8.150 nan 0.000 0.460 143 V N 3.458 123.107 119.914 -0.442 0.000 2.409 143 V HA 0.362 4.481 4.120 -0.000 0.000 0.291 143 V C -0.513 175.428 176.094 -0.256 0.000 1.020 143 V CA -0.539 61.503 62.300 -0.430 0.000 0.848 143 V CB 1.372 32.545 31.823 -1.085 0.000 0.990 143 V HN 0.811 nan 8.190 nan 0.000 0.430 144 L N 4.999 126.214 121.223 -0.014 0.000 2.281 144 L HA 0.761 5.101 4.340 -0.000 0.000 0.285 144 L C 0.630 177.573 176.870 0.121 0.000 1.074 144 L CA 0.490 55.353 54.840 0.039 0.000 0.817 144 L CB 0.843 42.960 42.059 0.097 0.000 1.168 144 L HN 0.727 nan 8.230 nan 0.000 0.434 145 G N 6.258 115.159 108.800 0.169 0.000 2.372 145 G HA2 0.650 4.609 3.960 -0.000 0.000 0.323 145 G HA3 0.650 4.609 3.960 -0.000 0.000 0.323 145 G C -0.983 173.876 174.900 -0.068 0.000 1.152 145 G CA -0.399 44.826 45.100 0.207 0.000 0.906 145 G HN 0.573 nan 8.290 nan 0.000 0.460 146 I N 1.571 122.077 120.570 -0.108 0.000 2.499 146 I HA 0.315 4.484 4.170 -0.000 0.000 0.288 146 I C -0.879 175.137 176.117 -0.170 0.000 1.048 146 I CA -0.664 60.534 61.300 -0.170 0.000 1.062 146 I CB 2.136 40.107 38.000 -0.047 0.000 1.238 146 I HN 0.249 nan 8.210 nan 0.000 0.426 147 F N 5.975 125.899 119.950 -0.043 0.000 2.399 147 F HA 0.412 4.940 4.527 0.001 0.000 0.342 147 F C -0.074 175.699 175.800 -0.045 0.000 1.106 147 F CA -0.446 57.453 58.000 -0.169 0.000 1.196 147 F CB 0.644 39.176 39.000 -0.780 0.000 1.163 147 F HN 0.130 nan 8.300 nan 0.000 0.547 148 L N 3.205 124.613 121.223 0.309 0.000 2.322 148 L HA 0.457 4.797 4.340 -0.000 0.000 0.281 148 L C -0.255 176.810 176.870 0.325 0.000 1.014 148 L CA -0.565 54.448 54.840 0.287 0.000 0.815 148 L CB 1.603 43.852 42.059 0.317 0.000 1.247 148 L HN 0.525 nan 8.230 nan 0.000 0.421 149 K N 2.051 122.610 120.400 0.265 0.000 2.259 149 K HA 0.691 5.011 4.320 -0.000 0.000 0.249 149 K C -1.280 175.403 176.600 0.138 0.000 0.942 149 K CA -0.728 55.710 56.287 0.251 0.000 0.816 149 K CB 1.989 34.651 32.500 0.270 0.000 1.155 149 K HN 0.309 nan 8.250 nan 0.000 0.428 150 V N 3.442 123.411 119.914 0.093 0.000 2.455 150 V HA 0.435 4.554 4.120 -0.000 0.000 0.273 150 V C 0.772 176.889 176.094 0.037 0.000 1.045 150 V CA 0.626 62.953 62.300 0.045 0.000 0.976 150 V CB 0.529 32.366 31.823 0.023 0.000 0.993 150 V HN 1.086 nan 8.190 nan 0.000 0.475 151 G N 3.760 112.577 108.800 0.028 0.000 3.218 151 G HA2 0.266 4.225 3.960 -0.000 0.000 0.143 151 G HA3 0.266 4.225 3.960 -0.000 0.000 0.143 151 G C -0.226 174.683 174.900 0.016 0.000 1.220 151 G CA -0.057 45.058 45.100 0.024 0.000 1.382 151 G HN 0.545 nan 8.290 nan 0.000 0.682 152 S N 0.341 116.054 115.700 0.020 0.000 2.645 152 S HA 0.666 5.135 4.470 -0.000 0.000 0.266 152 S C 0.607 175.217 174.600 0.017 0.000 1.258 152 S CA 0.202 58.411 58.200 0.015 0.000 0.990 152 S CB 1.299 64.510 63.200 0.018 0.000 0.967 152 S HN 1.108 nan 8.310 nan 0.000 0.556 153 A N 1.142 123.970 122.820 0.013 0.000 2.351 153 A HA 0.514 4.833 4.320 -0.000 0.000 0.257 153 A C -0.015 177.590 177.584 0.035 0.000 1.087 153 A CA -0.208 51.838 52.037 0.015 0.000 0.798 153 A CB 0.085 19.090 19.000 0.009 0.000 1.033 153 A HN 0.534 nan 8.150 nan 0.000 0.488 154 K N 1.987 122.417 120.400 0.049 0.000 2.281 154 K HA 0.480 4.799 4.320 -0.000 0.000 0.272 154 K C -2.335 174.316 176.600 0.086 0.000 1.048 154 K CA -2.169 54.164 56.287 0.076 0.000 0.898 154 K CB 1.213 33.778 32.500 0.108 0.000 1.128 154 K HN 0.262 nan 8.250 nan 0.000 0.460 155 P HA -0.085 nan 4.420 nan 0.000 0.216 155 P C 0.871 178.243 177.300 0.121 0.000 1.150 155 P CA 1.094 64.242 63.100 0.079 0.000 0.837 155 P CB 0.279 32.011 31.700 0.054 0.000 0.786 156 G N -0.527 108.354 108.800 0.136 0.000 2.509 156 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.218 156 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.218 156 G C 1.264 176.401 174.900 0.395 0.000 1.124 156 G CA 0.211 45.430 45.100 0.197 0.000 0.776 156 G HN 0.251 nan 8.290 nan 0.000 0.547 157 L N -0.273 121.141 121.223 0.318 0.000 2.567 157 L HA 0.324 4.664 4.340 -0.000 0.000 0.225 157 L C 2.424 179.453 176.870 0.265 0.000 1.119 157 L CA 0.819 55.869 54.840 0.350 0.000 0.871 157 L CB 0.115 42.327 42.059 0.255 0.000 1.036 157 L HN 0.145 nan 8.230 nan 0.000 0.459 158 Q N 0.498 120.427 119.800 0.216 0.000 2.096 158 Q HA -0.271 4.068 4.340 -0.000 0.000 0.204 158 Q C 2.244 178.350 176.000 0.176 0.000 0.982 158 Q CA 2.043 57.935 55.803 0.148 0.000 0.850 158 Q CB -0.201 28.602 28.738 0.108 0.000 0.901 158 Q HN 0.518 nan 8.270 nan 0.000 0.422 159 K N -0.953 119.618 120.400 0.285 0.000 2.147 159 K HA -0.104 4.215 4.320 -0.000 0.000 0.205 159 K C 1.727 178.542 176.600 0.358 0.000 1.049 159 K CA 1.264 57.746 56.287 0.325 0.000 0.936 159 K CB 0.095 32.852 32.500 0.429 0.000 0.722 159 K HN 0.141 nan 8.250 nan 0.000 0.446 160 V N 0.379 120.467 119.914 0.290 0.000 2.255 160 V HA -0.206 3.914 4.120 -0.000 0.000 0.243 160 V C 2.285 178.318 176.094 -0.101 0.000 1.038 160 V CA 1.385 63.703 62.300 0.029 0.000 1.008 160 V CB -0.328 31.531 31.823 0.059 0.000 0.645 160 V HN 0.107 nan 8.190 nan 0.000 0.449 161 V N 0.543 120.447 119.914 -0.017 0.000 2.380 161 V HA -0.305 3.814 4.120 -0.000 0.000 0.251 161 V C 2.276 178.315 176.094 -0.093 0.000 1.063 161 V CA 2.365 64.623 62.300 -0.071 0.000 1.055 161 V CB -0.660 31.131 31.823 -0.053 0.000 0.657 161 V HN 0.599 nan 8.190 nan 0.000 0.455 162 D N -0.978 119.407 120.400 -0.026 0.000 2.183 162 D HA -0.089 4.551 4.640 -0.000 0.000 0.203 162 D C 1.956 178.233 176.300 -0.039 0.000 0.969 162 D CA 1.090 55.078 54.000 -0.020 0.000 0.842 162 D CB 0.009 40.826 40.800 0.028 0.000 0.957 162 D HN 0.375 nan 8.370 nan 0.000 0.484 163 V N 0.796 120.682 119.914 -0.046 0.000 3.129 163 V HA -0.044 4.076 4.120 -0.000 0.000 0.259 163 V C 2.182 178.170 176.094 -0.176 0.000 1.116 163 V CA 0.440 62.698 62.300 -0.070 0.000 1.127 163 V CB -0.221 31.591 31.823 -0.018 0.000 0.742 163 V HN 0.152 nan 8.190 nan 0.000 0.474 164 L N -0.258 120.803 121.223 -0.270 0.000 2.129 164 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 164 L C 2.374 179.115 176.870 -0.215 0.000 1.087 164 L CA 1.933 56.565 54.840 -0.346 0.000 0.757 164 L CB -0.833 40.959 42.059 -0.446 0.000 0.896 164 L HN 0.359 nan 8.230 nan 0.000 0.434 165 D N 0.123 120.433 120.400 -0.150 0.000 2.158 165 D HA -0.156 4.483 4.640 -0.000 0.000 0.197 165 D C 2.140 178.388 176.300 -0.086 0.000 0.995 165 D CA 1.747 55.686 54.000 -0.101 0.000 0.846 165 D CB 0.094 40.849 40.800 -0.074 0.000 0.941 165 D HN 0.382 nan 8.370 nan 0.000 0.456 166 S N -0.304 115.344 115.700 -0.087 0.000 2.631 166 S HA 0.046 4.516 4.470 -0.000 0.000 0.217 166 S C 1.307 175.861 174.600 -0.076 0.000 0.958 166 S CA -0.327 57.833 58.200 -0.067 0.000 0.920 166 S CB -0.550 62.622 63.200 -0.047 0.000 0.776 166 S HN 0.445 nan 8.310 nan 0.000 0.517 167 I N -2.901 117.607 120.570 -0.103 0.000 3.171 167 I HA 0.491 4.661 4.170 -0.000 0.000 0.329 167 I C 0.915 176.981 176.117 -0.085 0.000 1.522 167 I CA -0.767 60.476 61.300 -0.096 0.000 0.948 167 I CB 0.410 38.334 38.000 -0.126 0.000 1.527 167 I HN -0.030 nan 8.210 nan 0.000 0.547 168 K N 1.804 122.161 120.400 -0.072 0.000 2.103 168 K HA -0.058 4.261 4.320 -0.000 0.000 0.207 168 K C 0.766 177.351 176.600 -0.026 0.000 1.048 168 K CA 1.957 58.212 56.287 -0.054 0.000 0.930 168 K CB 0.041 32.513 32.500 -0.046 0.000 0.716 168 K HN 0.702 nan 8.250 nan 0.000 0.444 169 T N -1.542 112.999 114.554 -0.021 0.000 2.940 169 T HA 0.241 4.590 4.350 -0.000 0.000 0.288 169 T C -0.616 174.079 174.700 -0.009 0.000 1.033 169 T CA -1.132 60.963 62.100 -0.008 0.000 1.033 169 T CB 1.783 70.644 68.868 -0.011 0.000 1.079 169 T HN 0.112 nan 8.240 nan 0.000 0.496 170 K N 0.227 120.624 120.400 -0.005 0.000 2.511 170 K HA 0.299 4.619 4.320 -0.000 0.000 0.280 170 K C 1.389 177.966 176.600 -0.038 0.000 1.008 170 K CA 1.343 57.615 56.287 -0.026 0.000 1.050 170 K CB -0.637 31.831 32.500 -0.054 0.000 0.889 170 K HN 1.111 nan 8.250 nan 0.000 0.484 171 G N 3.112 111.888 108.800 -0.040 0.000 2.254 171 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.225 171 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.225 171 G C -0.356 174.524 174.900 -0.034 0.000 1.003 171 G CA -0.290 44.786 45.100 -0.040 0.000 0.622 171 G HN 0.552 nan 8.290 nan 0.000 0.507 172 K N 1.528 121.908 120.400 -0.033 0.000 2.368 172 K HA 0.597 4.916 4.320 -0.000 0.000 0.282 172 K C -0.180 176.394 176.600 -0.042 0.000 1.035 172 K CA 0.269 56.534 56.287 -0.037 0.000 0.973 172 K CB 1.356 33.831 32.500 -0.041 0.000 0.957 172 K HN 0.259 nan 8.250 nan 0.000 0.474 173 S N 0.343 116.018 115.700 -0.041 0.000 2.599 173 S HA 0.789 5.258 4.470 -0.000 0.000 0.287 173 S C -1.196 173.379 174.600 -0.042 0.000 1.105 173 S CA -0.839 57.333 58.200 -0.046 0.000 0.899 173 S CB 2.098 65.276 63.200 -0.036 0.000 1.100 173 S HN 0.674 nan 8.310 nan 0.000 0.482 174 A N 1.348 124.143 122.820 -0.042 0.000 2.520 174 A HA 0.631 4.951 4.320 -0.000 0.000 0.298 174 A C -1.646 175.957 177.584 0.032 0.000 1.051 174 A CA -0.854 51.178 52.037 -0.010 0.000 0.690 174 A CB 0.823 19.814 19.000 -0.016 0.000 1.281 174 A HN 0.672 nan 8.150 nan 0.000 0.402 175 D N 1.080 121.508 120.400 0.047 0.000 2.417 175 D HA 0.274 4.914 4.640 -0.000 0.000 0.250 175 D C -1.214 175.176 176.300 0.149 0.000 1.166 175 D CA 1.283 55.319 54.000 0.060 0.000 0.881 175 D CB 0.517 41.334 40.800 0.028 0.000 1.164 175 D HN 0.322 nan 8.370 nan 0.000 0.467 176 F N 2.470 122.372 119.950 -0.080 0.000 2.809 176 F HA 0.116 4.642 4.527 -0.001 0.000 0.369 176 F C -0.023 175.737 175.800 -0.067 0.000 1.225 176 F CA -0.609 57.345 58.000 -0.077 0.000 1.201 176 F CB 0.642 39.560 39.000 -0.136 0.000 1.527 176 F HN 0.071 nan 8.300 nan 0.000 0.565 177 T N -0.652 113.809 114.554 -0.155 0.000 2.944 177 T HA 0.375 4.725 4.350 -0.000 0.000 0.284 177 T C 0.370 174.971 174.700 -0.166 0.000 1.010 177 T CA -0.430 61.595 62.100 -0.125 0.000 1.025 177 T CB 1.456 70.288 68.868 -0.060 0.000 1.079 177 T HN 0.507 nan 8.240 nan 0.000 0.516 178 N N -1.245 117.408 118.700 -0.078 0.000 2.741 178 N HA -0.180 4.560 4.740 -0.000 0.000 0.250 178 N C -1.040 174.436 175.510 -0.056 0.000 1.115 178 N CA 0.600 53.617 53.050 -0.055 0.000 0.724 178 N CB -1.663 36.785 38.487 -0.065 0.000 1.090 178 N HN 0.671 nan 8.380 nan 0.000 0.558 179 F N 1.416 121.270 119.950 -0.160 0.000 2.411 179 F HA 0.329 4.855 4.527 -0.001 0.000 0.355 179 F C 0.160 176.065 175.800 0.174 0.000 1.117 179 F CA -0.986 56.980 58.000 -0.055 0.000 1.139 179 F CB 0.722 39.673 39.000 -0.081 0.000 1.120 179 F HN -0.065 nan 8.300 nan 0.000 0.493 180 D N 9.009 129.036 120.400 -0.621 0.000 2.396 180 D HA 0.231 4.870 4.640 -0.000 0.000 0.225 180 D C -1.643 174.388 176.300 -0.448 0.000 1.121 180 D CA -2.472 51.335 54.000 -0.323 0.000 0.853 180 D CB 1.482 42.155 40.800 -0.212 0.000 1.043 180 D HN 0.321 nan 8.370 nan 0.000 0.500 181 P HA -0.117 nan 4.420 nan 0.000 0.229 181 P C 1.017 178.376 177.300 0.099 0.000 1.150 181 P CA 0.441 63.641 63.100 0.167 0.000 0.765 181 P CB 0.373 32.105 31.700 0.053 0.000 0.783 182 R N -0.247 120.298 120.500 0.075 0.000 2.193 182 R HA -0.007 4.333 4.340 -0.000 0.000 0.229 182 R C 2.427 178.755 176.300 0.047 0.000 1.110 182 R CA 1.199 57.359 56.100 0.099 0.000 0.988 182 R CB -0.852 29.491 30.300 0.072 0.000 0.871 182 R HN 0.244 nan 8.270 nan 0.000 0.458 183 G N 0.022 108.822 108.800 0.001 0.000 2.848 183 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.208 183 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.208 183 G C 1.102 176.067 174.900 0.108 0.000 1.152 183 G CA 0.029 45.150 45.100 0.035 0.000 0.789 183 G HN 0.174 nan 8.290 nan 0.000 0.531 184 L N -0.033 121.264 121.223 0.123 0.000 2.607 184 L HA 0.382 4.722 4.340 -0.000 0.000 0.228 184 L C 0.371 177.289 176.870 0.080 0.000 1.123 184 L CA -0.113 54.804 54.840 0.128 0.000 0.890 184 L CB 0.123 42.228 42.059 0.077 0.000 1.103 184 L HN 0.071 nan 8.230 nan 0.000 0.468 185 L N 1.353 122.618 121.223 0.070 0.000 2.325 185 L HA 0.400 4.740 4.340 -0.000 0.000 0.279 185 L C -1.890 175.000 176.870 0.033 0.000 1.054 185 L CA -1.899 52.969 54.840 0.046 0.000 0.804 185 L CB 0.765 42.847 42.059 0.038 0.000 1.200 185 L HN -0.161 nan 8.230 nan 0.000 0.436 186 P HA 0.033 nan 4.420 nan 0.000 0.275 186 P C 0.184 177.482 177.300 -0.004 0.000 1.266 186 P CA -0.385 62.723 63.100 0.013 0.000 0.793 186 P CB 1.031 32.735 31.700 0.006 0.000 1.074 187 E N -0.159 120.035 120.200 -0.009 0.000 2.072 187 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 187 E C 0.599 177.178 176.600 -0.034 0.000 0.985 187 E CA 0.654 57.042 56.400 -0.019 0.000 0.801 187 E CB -0.002 29.687 29.700 -0.019 0.000 0.750 187 E HN 0.383 nan 8.360 nan 0.000 0.452 188 S N -0.551 115.120 115.700 -0.049 0.000 2.578 188 S HA 0.290 4.760 4.470 -0.000 0.000 0.283 188 S C 0.364 174.928 174.600 -0.059 0.000 1.195 188 S CA -0.717 57.442 58.200 -0.069 0.000 1.050 188 S CB 1.053 64.184 63.200 -0.115 0.000 1.012 188 S HN 0.301 nan 8.310 nan 0.000 0.511 189 L N 2.560 123.758 121.223 -0.041 0.000 2.910 189 L HA 0.323 4.663 4.340 -0.000 0.000 0.252 189 L C -0.212 176.709 176.870 0.085 0.000 1.195 189 L CA -0.275 54.571 54.840 0.010 0.000 1.003 189 L CB -0.008 42.057 42.059 0.010 0.000 1.328 189 L HN 0.548 nan 8.230 nan 0.000 0.540 190 D N 1.283 121.649 120.400 -0.057 0.000 2.423 190 D HA 0.235 4.875 4.640 -0.000 0.000 0.238 190 D C -0.473 175.794 176.300 -0.056 0.000 1.142 190 D CA 0.777 54.694 54.000 -0.138 0.000 0.884 190 D CB 0.751 41.263 40.800 -0.480 0.000 1.199 190 D HN 0.120 nan 8.370 nan 0.000 0.438 191 Y N -1.671 118.640 120.300 0.019 0.000 2.638 191 Y HA 0.575 5.125 4.550 -0.001 0.000 0.335 191 Y C -1.398 174.589 175.900 0.144 0.000 1.155 191 Y CA -1.459 56.662 58.100 0.035 0.000 1.046 191 Y CB 0.954 39.447 38.460 0.056 0.000 1.303 191 Y HN 0.235 nan 8.280 nan 0.000 0.460 192 W N 0.737 122.306 121.300 0.448 0.000 2.578 192 W HA 0.666 5.324 4.660 -0.003 0.000 0.346 192 W C -0.652 176.108 176.519 0.402 0.000 1.075 192 W CA -0.704 56.820 57.345 0.298 0.000 1.233 192 W CB 2.318 31.919 29.460 0.236 0.000 1.358 192 W HN 0.722 nan 8.180 nan 0.000 0.574 193 T N 1.907 116.805 114.554 0.574 0.000 2.923 193 T HA 0.634 4.984 4.350 -0.000 0.000 0.311 193 T C -1.849 173.122 174.700 0.451 0.000 1.183 193 T CA -0.244 62.137 62.100 0.467 0.000 1.020 193 T CB 1.432 70.532 68.868 0.386 0.000 1.165 193 T HN 0.318 nan 8.240 nan 0.000 0.482 194 Y N 1.697 122.123 120.300 0.209 0.000 2.604 194 Y HA 0.725 5.275 4.550 -0.000 0.000 0.331 194 Y C -3.316 172.711 175.900 0.210 0.000 1.158 194 Y CA -2.508 55.694 58.100 0.170 0.000 1.056 194 Y CB 0.542 39.080 38.460 0.130 0.000 1.330 194 Y HN 0.400 nan 8.280 nan 0.000 0.457 195 P HA 0.503 nan 4.420 nan 0.000 0.281 195 P C -0.397 176.884 177.300 -0.032 0.000 1.252 195 P CA 0.498 63.580 63.100 -0.030 0.000 0.778 195 P CB 1.920 33.656 31.700 0.060 0.000 0.895 196 G N 1.721 110.527 108.800 0.009 0.000 3.003 196 G HA2 0.642 4.602 3.960 -0.000 0.000 0.243 196 G HA3 0.642 4.602 3.960 -0.000 0.000 0.243 196 G C -0.935 174.102 174.900 0.228 0.000 1.176 196 G CA -0.330 44.886 45.100 0.194 0.000 0.812 196 G HN 0.644 nan 8.290 nan 0.000 0.584 197 S N -1.567 114.364 115.700 0.385 0.000 2.732 197 S HA 0.733 5.203 4.470 -0.000 0.000 0.293 197 S C -0.723 174.093 174.600 0.361 0.000 1.159 197 S CA -0.764 57.591 58.200 0.259 0.000 0.847 197 S CB 1.059 64.358 63.200 0.165 0.000 1.169 197 S HN 0.597 nan 8.310 nan 0.000 0.501 198 L N 1.595 122.923 121.223 0.176 0.000 2.397 198 L HA 0.316 4.656 4.340 -0.000 0.000 0.271 198 L C 1.672 178.655 176.870 0.189 0.000 1.148 198 L CA -0.070 54.872 54.840 0.171 0.000 0.825 198 L CB 1.035 43.115 42.059 0.034 0.000 1.117 198 L HN 1.095 nan 8.230 nan 0.000 0.456 199 T N -3.357 111.362 114.554 0.276 0.000 3.107 199 T HA 0.049 4.399 4.350 -0.000 0.000 0.249 199 T C 0.581 175.387 174.700 0.176 0.000 1.096 199 T CA 0.187 62.438 62.100 0.252 0.000 1.012 199 T CB -0.301 68.741 68.868 0.290 0.000 0.977 199 T HN 0.709 nan 8.240 nan 0.000 0.527 200 T N -1.066 113.436 114.554 -0.088 0.000 2.907 200 T HA 0.632 4.981 4.350 -0.000 0.000 0.292 200 T C -3.372 170.722 174.700 -1.010 0.000 1.043 200 T CA -2.476 59.221 62.100 -0.672 0.000 1.003 200 T CB 1.881 70.484 68.868 -0.441 0.000 1.084 200 T HN -0.245 nan 8.240 nan 0.000 0.483 201 P HA 0.115 nan 4.420 nan 0.000 0.266 201 P C -1.513 175.173 177.300 -1.024 0.000 1.193 201 P CA -1.016 60.996 63.100 -1.813 0.000 0.770 201 P CB 0.128 30.087 31.700 -2.902 0.000 0.836 202 P HA 0.001 nan 4.420 nan 0.000 0.239 202 P C 0.240 177.281 177.300 -0.432 0.000 1.184 202 P CA 0.499 63.201 63.100 -0.663 0.000 0.760 202 P CB -0.110 31.495 31.700 -0.158 0.000 0.884 203 L N -3.027 117.957 121.223 -0.398 0.000 4.001 203 L HA -0.206 4.134 4.340 -0.000 0.000 0.413 203 L C 0.324 177.159 176.870 -0.059 0.000 1.185 203 L CA 0.014 54.742 54.840 -0.187 0.000 0.963 203 L CB -2.395 39.568 42.059 -0.161 0.000 1.976 203 L HN 0.059 nan 8.230 nan 0.000 0.939 204 L N 0.699 121.883 121.223 -0.064 0.000 2.490 204 L HA 0.009 4.349 4.340 -0.000 0.000 0.274 204 L C 1.269 178.135 176.870 -0.007 0.000 1.201 204 L CA 0.383 55.203 54.840 -0.033 0.000 0.869 204 L CB 0.127 42.149 42.059 -0.062 0.000 1.123 204 L HN 0.152 nan 8.230 nan 0.000 0.484 205 E N 2.472 122.675 120.200 0.006 0.000 2.261 205 E HA 0.048 4.398 4.350 -0.000 0.000 0.308 205 E C 0.333 176.932 176.600 -0.003 0.000 1.400 205 E CA -0.240 56.176 56.400 0.027 0.000 1.542 205 E CB -0.042 29.682 29.700 0.041 0.000 1.369 205 E HN 0.726 nan 8.360 nan 0.000 0.493 206 C N -1.505 117.777 119.300 -0.030 0.000 2.994 206 C HA 0.409 4.869 4.460 -0.000 0.000 0.284 206 C C 0.488 175.439 174.990 -0.065 0.000 1.404 206 C CA -0.717 58.267 59.018 -0.056 0.000 1.775 206 C CB -1.136 26.543 27.740 -0.102 0.000 2.458 206 C HN 0.104 nan 8.230 nan 0.000 0.593 207 V N 1.521 121.380 119.914 -0.091 0.000 2.513 207 V HA 0.489 4.609 4.120 -0.000 0.000 0.299 207 V C 0.092 176.032 176.094 -0.258 0.000 1.035 207 V CA 0.229 62.387 62.300 -0.237 0.000 0.889 207 V CB 1.758 33.303 31.823 -0.463 0.000 0.988 207 V HN 0.418 nan 8.190 nan 0.000 0.440 208 T N 4.108 118.481 114.554 -0.303 0.000 2.743 208 T HA 0.360 4.710 4.350 -0.000 0.000 0.292 208 T C -0.686 173.793 174.700 -0.368 0.000 0.972 208 T CA -0.042 61.909 62.100 -0.248 0.000 0.967 208 T CB 0.256 68.997 68.868 -0.211 0.000 0.926 208 T HN 0.573 nan 8.240 nan 0.000 0.459 209 W N 3.616 124.711 121.300 -0.342 0.000 2.365 209 W HA 0.603 5.262 4.660 -0.000 0.000 0.316 209 W C -0.182 176.245 176.519 -0.154 0.000 1.164 209 W CA -0.765 56.401 57.345 -0.298 0.000 1.204 209 W CB 0.639 29.805 29.460 -0.490 0.000 1.213 209 W HN 0.453 nan 8.180 nan 0.000 0.539 210 I N 4.556 125.210 120.570 0.140 0.000 2.448 210 I HA 0.216 4.386 4.170 -0.000 0.000 0.281 210 I C -0.771 175.440 176.117 0.156 0.000 1.027 210 I CA -0.792 60.551 61.300 0.071 0.000 1.111 210 I CB 0.857 38.725 38.000 -0.219 0.000 1.236 210 I HN -0.064 nan 8.210 nan 0.000 0.452 211 V N 6.712 126.784 119.914 0.263 0.000 2.370 211 V HA 0.394 4.513 4.120 -0.000 0.000 0.283 211 V C 0.345 176.604 176.094 0.276 0.000 1.023 211 V CA -0.688 61.719 62.300 0.179 0.000 0.857 211 V CB 1.488 33.375 31.823 0.107 0.000 0.985 211 V HN 0.483 nan 8.190 nan 0.000 0.443 212 L N 4.154 125.434 121.223 0.095 0.000 2.380 212 L HA 0.294 4.634 4.340 -0.000 0.000 0.273 212 L C 1.649 178.571 176.870 0.088 0.000 1.138 212 L CA -0.074 54.806 54.840 0.068 0.000 0.832 212 L CB 0.601 42.662 42.059 0.004 0.000 1.124 212 L HN 0.728 nan 8.230 nan 0.000 0.454 213 K N 2.211 122.508 120.400 -0.171 0.000 2.057 213 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 213 K C 0.640 177.201 176.600 -0.065 0.000 1.050 213 K CA 0.963 57.038 56.287 -0.354 0.000 0.935 213 K CB 0.255 32.145 32.500 -1.016 0.000 0.715 213 K HN 0.608 nan 8.250 nan 0.000 0.439 214 E N 2.370 122.515 120.200 -0.091 0.000 2.152 214 E HA 0.155 4.505 4.350 -0.000 0.000 0.285 214 E C -2.380 174.247 176.600 0.046 0.000 1.043 214 E CA -2.607 53.778 56.400 -0.025 0.000 0.839 214 E CB 1.040 30.699 29.700 -0.068 0.000 1.069 214 E HN 0.138 nan 8.360 nan 0.000 0.399 215 P HA 0.154 nan 4.420 nan 0.000 0.276 215 P C -0.276 177.079 177.300 0.091 0.000 1.252 215 P CA -0.314 62.843 63.100 0.094 0.000 0.802 215 P CB 0.828 32.573 31.700 0.076 0.000 1.035 216 I N -2.192 118.442 120.570 0.107 0.000 2.498 216 I HA 0.460 4.630 4.170 -0.000 0.000 0.301 216 I C -0.123 176.066 176.117 0.120 0.000 0.984 216 I CA -0.652 60.711 61.300 0.104 0.000 1.204 216 I CB 1.399 39.467 38.000 0.113 0.000 1.362 216 I HN 0.061 nan 8.210 nan 0.000 0.471 217 S N 4.531 120.288 115.700 0.096 0.000 2.554 217 S HA 0.677 5.146 4.470 -0.000 0.000 0.278 217 S C -0.148 174.497 174.600 0.075 0.000 1.242 217 S CA -0.683 57.569 58.200 0.087 0.000 1.051 217 S CB 1.660 64.898 63.200 0.065 0.000 0.986 217 S HN 0.703 nan 8.310 nan 0.000 0.502 218 V N -0.037 119.912 119.914 0.058 0.000 3.007 218 V HA 0.855 4.974 4.120 -0.000 0.000 0.311 218 V C -0.130 175.957 176.094 -0.011 0.000 1.120 218 V CA -1.146 61.166 62.300 0.019 0.000 0.980 218 V CB 1.654 33.478 31.823 0.001 0.000 1.033 218 V HN 0.868 nan 8.190 nan 0.000 0.429 219 S N 1.684 117.362 115.700 -0.037 0.000 2.584 219 S HA 0.323 4.792 4.470 -0.000 0.000 0.273 219 S C 1.399 175.952 174.600 -0.079 0.000 1.311 219 S CA 0.140 58.314 58.200 -0.043 0.000 1.034 219 S CB 1.254 64.431 63.200 -0.038 0.000 0.939 219 S HN 2.026 nan 8.310 nan 0.000 0.513 220 S N 0.932 116.595 115.700 -0.061 0.000 2.402 220 S HA -0.245 4.225 4.470 -0.000 0.000 0.233 220 S C 1.512 176.047 174.600 -0.108 0.000 1.030 220 S CA 1.347 59.502 58.200 -0.075 0.000 1.003 220 S CB -0.801 62.373 63.200 -0.043 0.000 0.813 220 S HN 0.866 nan 8.310 nan 0.000 0.477 221 E N 1.238 121.382 120.200 -0.093 0.000 2.058 221 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 221 E C 2.450 178.956 176.600 -0.156 0.000 0.997 221 E CA 1.562 57.902 56.400 -0.099 0.000 0.801 221 E CB -0.189 29.469 29.700 -0.070 0.000 0.746 221 E HN 0.720 nan 8.360 nan 0.000 0.450 222 Q N -0.381 119.309 119.800 -0.185 0.000 2.079 222 Q HA -0.132 4.208 4.340 -0.000 0.000 0.200 222 Q C 2.314 177.986 176.000 -0.547 0.000 0.974 222 Q CA 1.486 57.117 55.803 -0.286 0.000 0.840 222 Q CB 0.125 28.727 28.738 -0.228 0.000 0.898 222 Q HN 0.219 nan 8.270 nan 0.000 0.430 223 V N 0.998 120.600 119.914 -0.520 0.000 2.407 223 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 223 V C 2.173 177.969 176.094 -0.497 0.000 1.055 223 V CA 1.203 63.096 62.300 -0.679 0.000 1.049 223 V CB -0.473 31.163 31.823 -0.311 0.000 0.662 223 V HN 0.284 nan 8.190 nan 0.000 0.455 224 L N -0.008 121.041 121.223 -0.290 0.000 2.043 224 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 224 L C 2.481 179.242 176.870 -0.182 0.000 1.075 224 L CA 2.012 56.749 54.840 -0.172 0.000 0.752 224 L CB -0.456 41.531 42.059 -0.121 0.000 0.891 224 L HN 0.229 nan 8.230 nan 0.000 0.432 225 K N -1.590 118.664 120.400 -0.243 0.000 2.209 225 K HA -0.155 4.165 4.320 -0.000 0.000 0.204 225 K C 1.939 178.452 176.600 -0.145 0.000 1.048 225 K CA 1.043 57.219 56.287 -0.186 0.000 0.940 225 K CB -0.184 32.203 32.500 -0.187 0.000 0.729 225 K HN 0.158 nan 8.250 nan 0.000 0.451 226 F N 1.352 121.010 119.950 -0.486 0.000 2.134 226 F HA -0.095 4.433 4.527 0.001 0.000 0.299 226 F C 1.801 177.284 175.800 -0.528 0.000 1.097 226 F CA 1.142 58.638 58.000 -0.841 0.000 1.264 226 F CB -0.653 37.441 39.000 -1.510 0.000 1.001 226 F HN -0.042 nan 8.300 nan 0.000 0.479 227 R N 0.399 120.852 120.500 -0.078 0.000 2.357 227 R HA -0.094 4.246 4.340 -0.000 0.000 0.202 227 R C 1.358 177.700 176.300 0.069 0.000 1.047 227 R CA 0.532 56.705 56.100 0.122 0.000 1.034 227 R CB -0.305 30.071 30.300 0.126 0.000 0.875 227 R HN 0.306 nan 8.270 nan 0.000 0.473 228 K N 0.290 120.690 120.400 0.001 0.000 2.374 228 K HA 0.168 4.488 4.320 -0.000 0.000 0.196 228 K C 0.299 176.891 176.600 -0.013 0.000 1.023 228 K CA -0.022 56.258 56.287 -0.012 0.000 1.103 228 K CB 0.420 32.895 32.500 -0.041 0.000 0.848 228 K HN 0.059 nan 8.250 nan 0.000 0.528 229 L N 1.592 122.821 121.223 0.010 0.000 2.466 229 L HA 0.116 4.456 4.340 -0.000 0.000 0.257 229 L C 0.099 176.964 176.870 -0.009 0.000 1.189 229 L CA -0.431 54.417 54.840 0.014 0.000 0.813 229 L CB 0.298 42.416 42.059 0.098 0.000 1.118 229 L HN 0.090 nan 8.230 nan 0.000 0.471 230 N N -0.197 118.493 118.700 -0.017 0.000 2.272 230 N HA 0.295 5.035 4.740 -0.000 0.000 0.305 230 N C 0.171 175.695 175.510 0.023 0.000 1.103 230 N CA -0.626 52.405 53.050 -0.031 0.000 0.791 230 N CB 1.621 40.116 38.487 0.013 0.000 1.356 230 N HN 0.325 nan 8.380 nan 0.000 0.486 231 F N 0.357 120.331 119.950 0.041 0.000 2.234 231 F HA 0.009 4.536 4.527 -0.000 0.000 0.296 231 F C 1.522 177.292 175.800 -0.050 0.000 1.089 231 F CA 0.314 58.314 58.000 0.001 0.000 1.343 231 F CB -0.243 38.768 39.000 0.019 0.000 1.040 231 F HN 0.459 nan 8.300 nan 0.000 0.498 232 N N 0.773 119.572 118.700 0.165 0.000 2.467 232 N HA 0.171 4.911 4.740 -0.000 0.000 0.262 232 N C 0.488 176.005 175.510 0.013 0.000 1.234 232 N CA 0.345 53.427 53.050 0.054 0.000 0.952 232 N CB 0.818 39.332 38.487 0.046 0.000 1.158 232 N HN 0.107 nan 8.380 nan 0.000 0.463 233 G N -0.512 108.277 108.800 -0.019 0.000 2.588 233 G HA2 0.128 4.088 3.960 -0.000 0.000 0.281 233 G HA3 0.128 4.088 3.960 -0.000 0.000 0.281 233 G C -0.530 174.360 174.900 -0.018 0.000 1.236 233 G CA -0.571 44.512 45.100 -0.028 0.000 0.969 233 G HN 0.759 nan 8.290 nan 0.000 0.504 234 E N -0.602 119.586 120.200 -0.020 0.000 2.376 234 E HA 0.397 4.747 4.350 -0.000 0.000 0.266 234 E C 0.819 177.409 176.600 -0.016 0.000 1.009 234 E CA 0.720 57.110 56.400 -0.016 0.000 0.902 234 E CB 0.151 29.840 29.700 -0.018 0.000 0.972 234 E HN 1.096 nan 8.360 nan 0.000 0.439 235 G N 3.648 112.441 108.800 -0.011 0.000 2.417 235 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.291 235 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.291 235 G C -0.365 174.528 174.900 -0.012 0.000 1.094 235 G CA 0.501 45.595 45.100 -0.011 0.000 1.146 235 G HN 0.577 nan 8.290 nan 0.000 0.519 236 E N -0.810 119.385 120.200 -0.007 0.000 2.439 236 E HA 0.413 4.763 4.350 -0.000 0.000 0.279 236 E C -2.828 173.774 176.600 0.003 0.000 1.077 236 E CA -1.847 54.549 56.400 -0.007 0.000 0.849 236 E CB 1.476 31.167 29.700 -0.014 0.000 1.408 236 E HN 0.079 nan 8.360 nan 0.000 0.457 237 P HA -0.033 nan 4.420 nan 0.000 0.260 237 P C -0.996 176.323 177.300 0.032 0.000 1.207 237 P CA 0.283 63.393 63.100 0.017 0.000 0.780 237 P CB 0.301 32.010 31.700 0.015 0.000 0.789 238 E N 4.392 124.612 120.200 0.033 0.000 2.292 238 E HA -0.026 4.324 4.350 -0.000 0.000 0.265 238 E C -0.301 176.338 176.600 0.065 0.000 1.093 238 E CA 0.076 56.501 56.400 0.042 0.000 0.922 238 E CB 0.337 30.055 29.700 0.029 0.000 1.001 238 E HN 0.500 nan 8.360 nan 0.000 0.444 239 E N 5.390 125.648 120.200 0.098 0.000 2.255 239 E HA 0.239 4.588 4.350 -0.000 0.000 0.256 239 E C -0.310 176.361 176.600 0.119 0.000 0.887 239 E CA -0.801 55.688 56.400 0.150 0.000 0.782 239 E CB 1.067 30.902 29.700 0.225 0.000 1.214 239 E HN 0.387 nan 8.360 nan 0.000 0.417 240 L N 3.925 125.174 121.223 0.044 0.000 2.578 240 L HA 0.033 4.373 4.340 -0.000 0.000 0.279 240 L C 0.401 177.047 176.870 -0.372 0.000 1.227 240 L CA 0.505 55.304 54.840 -0.067 0.000 0.900 240 L CB 0.569 42.634 42.059 0.010 0.000 1.144 240 L HN 0.836 nan 8.230 nan 0.000 0.496 241 M N 6.683 125.979 119.600 -0.508 0.000 2.383 241 M HA 0.310 4.789 4.480 -0.000 0.000 0.337 241 M C -0.882 175.261 176.300 -0.261 0.000 1.422 241 M CA -0.329 54.384 55.300 -0.979 0.000 1.333 241 M CB -0.051 32.291 32.600 -0.431 0.000 1.488 241 M HN 0.372 nan 8.290 nan 0.000 0.454 242 V N 0.989 120.721 119.914 -0.305 0.000 3.012 242 V HA 0.521 4.641 4.120 -0.000 0.000 0.307 242 V C -0.503 175.559 176.094 -0.055 0.000 1.166 242 V CA -1.050 61.229 62.300 -0.035 0.000 0.974 242 V CB 1.903 33.818 31.823 0.154 0.000 1.040 242 V HN 0.734 nan 8.190 nan 0.000 0.428 243 D N 2.417 122.812 120.400 -0.009 0.000 2.716 243 D HA -0.145 4.495 4.640 -0.000 0.000 0.239 243 D C 0.359 176.457 176.300 -0.338 0.000 1.125 243 D CA 1.391 55.407 54.000 0.026 0.000 0.681 243 D CB -0.767 40.038 40.800 0.008 0.000 1.070 243 D HN 1.073 nan 8.370 nan 0.000 0.432 244 N N 0.376 118.804 118.700 -0.454 0.000 2.802 244 N HA 0.048 4.788 4.740 -0.000 0.000 0.288 244 N C -0.064 175.048 175.510 -0.664 0.000 1.268 244 N CA -0.534 51.856 53.050 -1.100 0.000 1.035 244 N CB -0.467 37.491 38.487 -0.881 0.000 1.353 244 N HN 0.455 nan 8.380 nan 0.000 0.522 245 W N -0.463 120.685 121.300 -0.254 0.000 2.761 245 W HA 0.543 5.204 4.660 0.002 0.000 0.340 245 W C -0.516 176.107 176.519 0.173 0.000 1.072 245 W CA -1.079 56.288 57.345 0.037 0.000 1.215 245 W CB 0.789 30.257 29.460 0.013 0.000 1.420 245 W HN -0.156 nan 8.180 nan 0.000 0.519 246 R N 3.028 123.757 120.500 0.382 0.000 2.368 246 R HA 0.458 4.797 4.340 -0.000 0.000 0.302 246 R C -2.334 174.120 176.300 0.257 0.000 1.002 246 R CA -1.439 54.756 56.100 0.157 0.000 0.929 246 R CB 1.403 31.783 30.300 0.134 0.000 1.073 246 R HN 0.124 nan 8.270 nan 0.000 0.464 247 P HA 0.103 nan 4.420 nan 0.000 0.274 247 P C -1.160 176.177 177.300 0.062 0.000 1.246 247 P CA -0.365 62.873 63.100 0.229 0.000 0.795 247 P CB 0.696 32.477 31.700 0.134 0.000 1.006 248 A N 1.783 124.624 122.820 0.035 0.000 2.540 248 A HA 0.123 4.442 4.320 -0.000 0.000 0.239 248 A C 0.208 177.770 177.584 -0.037 0.000 1.061 248 A CA 0.316 52.331 52.037 -0.038 0.000 0.758 248 A CB -0.507 18.465 19.000 -0.047 0.000 0.991 248 A HN 0.386 nan 8.150 nan 0.000 0.502 249 Q N 1.139 120.909 119.800 -0.049 0.000 2.241 249 Q HA 0.480 4.820 4.340 -0.000 0.000 0.262 249 Q C -2.495 173.484 176.000 -0.035 0.000 1.014 249 Q CA -2.141 53.644 55.803 -0.031 0.000 0.885 249 Q CB 0.164 28.898 28.738 -0.007 0.000 1.311 249 Q HN 0.478 nan 8.270 nan 0.000 0.461 250 P HA -0.010 nan 4.420 nan 0.000 0.265 250 P C 0.471 177.760 177.300 -0.018 0.000 1.193 250 P CA -0.064 63.021 63.100 -0.025 0.000 0.765 250 P CB 0.486 32.176 31.700 -0.017 0.000 0.823 251 L N 3.289 124.492 121.223 -0.034 0.000 2.291 251 L HA -0.100 4.240 4.340 -0.000 0.000 0.214 251 L C 1.022 177.896 176.870 0.007 0.000 1.120 251 L CA 1.510 56.331 54.840 -0.032 0.000 0.799 251 L CB -0.546 41.473 42.059 -0.067 0.000 0.925 251 L HN 0.316 nan 8.230 nan 0.000 0.446 252 K N -0.662 119.740 120.400 0.003 0.000 1.844 252 K HA -0.334 3.986 4.320 -0.000 0.000 0.160 252 K C 0.737 177.347 176.600 0.016 0.000 1.448 252 K CA 1.987 58.281 56.287 0.013 0.000 0.446 252 K CB -1.702 30.814 32.500 0.027 0.000 0.635 252 K HN 0.332 nan 8.250 nan 0.000 0.848 253 N N 1.926 120.641 118.700 0.026 0.000 2.362 253 N HA 0.065 4.805 4.740 -0.000 0.000 0.204 253 N C -0.048 175.484 175.510 0.038 0.000 1.166 253 N CA 0.186 53.252 53.050 0.027 0.000 0.831 253 N CB 0.129 38.632 38.487 0.026 0.000 1.008 253 N HN 0.164 nan 8.380 nan 0.000 0.472 254 R N 0.852 121.380 120.500 0.047 0.000 2.500 254 R HA 0.254 4.594 4.340 -0.000 0.000 0.277 254 R C 0.132 176.460 176.300 0.048 0.000 1.026 254 R CA -0.563 55.579 56.100 0.071 0.000 1.058 254 R CB 0.794 31.169 30.300 0.125 0.000 1.078 254 R HN 0.284 nan 8.270 nan 0.000 0.509 255 Q N 2.244 122.083 119.800 0.065 0.000 2.333 255 Q HA 0.436 4.776 4.340 -0.000 0.000 0.267 255 Q C -0.966 175.080 176.000 0.076 0.000 1.012 255 Q CA -0.638 55.192 55.803 0.046 0.000 0.824 255 Q CB 1.540 30.302 28.738 0.039 0.000 1.290 255 Q HN 0.509 nan 8.270 nan 0.000 0.449 256 I N 2.950 123.544 120.570 0.040 0.000 2.353 256 I HA 0.315 4.485 4.170 -0.000 0.000 0.293 256 I C -0.056 176.122 176.117 0.101 0.000 0.992 256 I CA -0.793 60.555 61.300 0.079 0.000 1.268 256 I CB 1.129 39.100 38.000 -0.048 0.000 1.387 256 I HN 0.488 nan 8.210 nan 0.000 0.478 257 K N 5.175 125.670 120.400 0.159 0.000 2.123 257 K HA 0.782 5.102 4.320 -0.000 0.000 0.259 257 K C -0.715 175.970 176.600 0.142 0.000 0.960 257 K CA -0.682 55.670 56.287 0.108 0.000 0.872 257 K CB 2.306 34.856 32.500 0.084 0.000 1.079 257 K HN 0.635 nan 8.250 nan 0.000 0.440 258 A N 0.692 123.506 122.820 -0.011 0.000 2.342 258 A HA 0.333 4.653 4.320 -0.000 0.000 0.323 258 A C 0.797 178.210 177.584 -0.286 0.000 1.125 258 A CA -0.573 51.290 52.037 -0.290 0.000 0.785 258 A CB 0.956 19.550 19.000 -0.676 0.000 1.221 258 A HN 0.745 nan 8.150 nan 0.000 0.463 259 S N 0.902 116.325 115.700 -0.461 0.000 2.496 259 S HA 0.179 4.649 4.470 -0.000 0.000 0.224 259 S C 0.244 174.824 174.600 -0.034 0.000 0.996 259 S CA 0.371 58.374 58.200 -0.328 0.000 0.927 259 S CB -0.627 62.024 63.200 -0.915 0.000 0.774 259 S HN 1.000 nan 8.310 nan 0.000 0.524 260 F N 0.876 120.685 119.950 -0.235 0.000 2.480 260 F HA 0.760 5.288 4.527 0.001 0.000 0.329 260 F C 0.080 175.504 175.800 -0.626 0.000 1.091 260 F CA -2.089 55.680 58.000 -0.385 0.000 0.972 260 F CB 0.886 39.671 39.000 -0.358 0.000 1.150 260 F HN -0.147 nan 8.300 nan 0.000 0.467 261 K N 0.000 119.812 120.400 -0.979 0.000 2.780 261 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 261 K CA 0.000 55.650 56.287 -1.062 0.000 0.838 261 K CB 0.000 32.063 32.500 -0.729 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543