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 1i91_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 0.000 175.417 175.328 0.148 0.000 0.993 3 H CA 0.000 56.081 56.048 0.056 0.000 1.023 3 H CB 0.000 29.779 29.762 0.029 0.000 1.292 4 H N -0.269 118.880 119.070 0.132 0.000 3.057 4 H HA 0.141 4.653 4.556 -0.072 0.000 0.308 4 H C -1.244 174.145 175.328 0.101 0.000 1.276 4 H CA -0.365 55.732 56.048 0.081 0.000 1.325 4 H CB 0.512 30.244 29.762 -0.050 0.000 1.963 4 H HN 0.328 nan 8.280 nan 0.000 0.524 5 W N 4.099 125.124 121.300 -0.459 0.000 2.148 5 W HA 0.557 5.206 4.660 -0.018 0.000 0.347 5 W C -0.492 175.870 176.519 -0.261 0.000 1.288 5 W CA 0.354 57.501 57.345 -0.330 0.000 1.252 5 W CB -0.113 28.989 29.460 -0.597 0.000 1.156 5 W HN 0.814 nan 8.180 nan 0.000 0.580 6 G N 1.345 110.220 108.800 0.125 0.000 2.650 6 G HA2 0.430 4.354 3.960 -0.059 0.000 0.310 6 G HA3 0.430 4.354 3.960 -0.059 0.000 0.310 6 G C -1.895 173.004 174.900 -0.002 0.000 1.270 6 G CA -0.786 44.238 45.100 -0.128 0.000 0.810 6 G HN 0.485 nan 8.290 nan 0.000 0.493 7 Y N 0.391 120.694 120.300 0.006 0.000 2.612 7 Y HA 0.442 4.950 4.550 -0.071 0.000 0.250 7 Y C 1.535 177.381 175.900 -0.091 0.000 1.175 7 Y CA -0.056 58.054 58.100 0.017 0.000 1.205 7 Y CB 1.087 39.562 38.460 0.025 0.000 1.201 7 Y HN 0.658 nan 8.280 nan 0.000 0.532 8 G N -0.137 108.662 108.800 -0.002 0.000 2.535 8 G HA2 0.141 4.065 3.960 -0.059 0.000 0.303 8 G HA3 0.141 4.065 3.960 -0.059 0.000 0.303 8 G C 0.825 175.682 174.900 -0.072 0.000 1.237 8 G CA -0.405 44.676 45.100 -0.032 0.000 0.986 8 G HN -0.044 nan 8.290 nan 0.000 0.494 9 K N -0.553 119.767 120.400 -0.133 0.000 2.071 9 K HA -0.217 4.067 4.320 -0.059 0.000 0.217 9 K C 1.964 178.344 176.600 -0.366 0.000 1.054 9 K CA 2.114 58.229 56.287 -0.287 0.000 0.937 9 K CB -0.347 31.868 32.500 -0.474 0.000 0.719 9 K HN 0.657 nan 8.250 nan 0.000 0.454 10 H N -0.575 118.464 119.070 -0.052 0.000 2.548 10 H HA 0.025 4.543 4.556 -0.062 0.000 0.265 10 H C 0.623 175.654 175.328 -0.495 0.000 0.969 10 H CA 0.772 56.674 56.048 -0.243 0.000 1.155 10 H CB 0.174 29.846 29.762 -0.150 0.000 1.394 10 H HN 0.367 nan 8.280 nan 0.000 0.570 11 N N -0.706 117.907 118.700 -0.145 0.000 2.286 11 N HA 0.088 4.793 4.740 -0.059 0.000 0.245 11 N C 0.520 176.156 175.510 0.209 0.000 1.363 11 N CA 0.151 53.199 53.050 -0.003 0.000 0.822 11 N CB -0.209 38.318 38.487 0.067 0.000 1.345 11 N HN 0.149 nan 8.380 nan 0.000 0.494 12 G N 1.384 110.238 108.800 0.089 0.000 2.611 12 G HA2 0.286 4.211 3.960 -0.059 0.000 0.273 12 G HA3 0.286 4.211 3.960 -0.059 0.000 0.273 12 G C -1.463 173.016 174.900 -0.701 0.000 1.305 12 G CA -1.038 43.990 45.100 -0.120 0.000 1.010 12 G HN -0.075 nan 8.290 nan 0.000 0.509 13 P HA -0.124 nan 4.420 nan 0.000 0.217 13 P C 1.366 178.163 177.300 -0.839 0.000 1.151 13 P CA 1.570 63.510 63.100 -1.934 0.000 0.849 13 P CB 0.121 31.087 31.700 -1.223 0.000 0.787 14 E N -2.103 117.825 120.200 -0.454 0.000 2.268 14 E HA -0.177 4.138 4.350 -0.059 0.000 0.195 14 E C 1.767 178.300 176.600 -0.111 0.000 0.995 14 E CA 0.960 57.212 56.400 -0.245 0.000 0.836 14 E CB -0.710 28.838 29.700 -0.255 0.000 0.763 14 E HN 0.515 nan 8.360 nan 0.000 0.491 15 H N -1.546 117.500 119.070 -0.041 0.000 2.547 15 H HA 0.026 4.547 4.556 -0.058 0.000 0.272 15 H C 0.965 176.392 175.328 0.164 0.000 0.971 15 H CA 0.351 56.444 56.048 0.076 0.000 1.245 15 H CB 0.088 29.903 29.762 0.089 0.000 1.440 15 H HN 0.254 nan 8.280 nan 0.000 0.540 16 W N 1.920 123.305 121.300 0.142 0.000 2.313 16 W HA -0.196 4.429 4.660 -0.059 0.000 0.293 16 W C 2.465 179.060 176.519 0.127 0.000 1.216 16 W CA 1.572 58.987 57.345 0.117 0.000 1.223 16 W CB -1.313 28.148 29.460 0.001 0.000 1.138 16 W HN 0.591 nan 8.180 nan 0.000 0.535 17 H N -1.012 118.227 119.070 0.282 0.000 2.489 17 H HA -0.008 4.513 4.556 -0.059 0.000 0.293 17 H C 1.852 177.251 175.328 0.119 0.000 1.066 17 H CA 1.786 57.938 56.048 0.173 0.000 1.305 17 H CB -0.593 29.224 29.762 0.091 0.000 1.386 17 H HN 0.038 nan 8.280 nan 0.000 0.551 18 K N 0.193 120.270 120.400 -0.539 0.000 2.057 18 K HA -0.117 4.168 4.320 -0.059 0.000 0.207 18 K C 1.215 177.704 176.600 -0.185 0.000 1.049 18 K CA 1.628 57.697 56.287 -0.362 0.000 0.931 18 K CB 0.118 32.450 32.500 -0.280 0.000 0.714 18 K HN 0.468 nan 8.250 nan 0.000 0.440 19 D N -0.737 119.542 120.400 -0.201 0.000 2.338 19 D HA 0.019 4.624 4.640 -0.059 0.000 0.208 19 D C -0.150 175.751 176.300 -0.664 0.000 0.997 19 D CA 0.681 54.403 54.000 -0.464 0.000 0.880 19 D CB 0.402 40.797 40.800 -0.676 0.000 0.980 19 D HN 0.035 nan 8.370 nan 0.000 0.509 20 F N 0.581 120.515 119.950 -0.025 0.000 2.366 20 F HA 0.314 4.804 4.527 -0.062 0.000 0.357 20 F C -1.767 174.049 175.800 0.028 0.000 1.107 20 F CA -2.172 55.812 58.000 -0.028 0.000 1.208 20 F CB 1.676 40.616 39.000 -0.099 0.000 1.464 20 F HN -0.232 nan 8.300 nan 0.000 0.501 21 P HA -0.228 nan 4.420 nan 0.000 0.218 21 P C 1.980 179.357 177.300 0.129 0.000 1.146 21 P CA 1.288 64.459 63.100 0.119 0.000 0.820 21 P CB 0.285 32.023 31.700 0.064 0.000 0.778 22 I N -1.089 119.558 120.570 0.129 0.000 2.850 22 I HA -0.192 3.942 4.170 -0.059 0.000 0.266 22 I C 1.859 178.040 176.117 0.107 0.000 1.257 22 I CA 0.596 61.956 61.300 0.101 0.000 1.465 22 I CB -0.354 37.696 38.000 0.083 0.000 1.091 22 I HN -0.123 nan 8.210 nan 0.000 0.467 23 A N 0.039 122.948 122.820 0.149 0.000 2.024 23 A HA -0.210 4.074 4.320 -0.059 0.000 0.220 23 A C 2.089 179.733 177.584 0.101 0.000 1.164 23 A CA 1.475 53.603 52.037 0.153 0.000 0.643 23 A CB -0.383 18.764 19.000 0.245 0.000 0.806 23 A HN 0.468 nan 8.150 nan 0.000 0.451 24 K N -0.185 120.265 120.400 0.084 0.000 2.437 24 K HA 0.215 4.499 4.320 -0.059 0.000 0.205 24 K C 1.033 177.656 176.600 0.038 0.000 1.026 24 K CA 0.086 56.396 56.287 0.038 0.000 1.153 24 K CB 0.439 32.947 32.500 0.014 0.000 0.863 24 K HN 0.416 nan 8.250 nan 0.000 0.502 25 G N 0.971 109.803 108.800 0.053 0.000 2.583 25 G HA2 -0.066 3.858 3.960 -0.059 0.000 0.275 25 G HA3 -0.066 3.858 3.960 -0.059 0.000 0.275 25 G C 0.608 175.536 174.900 0.047 0.000 1.342 25 G CA -0.302 44.828 45.100 0.049 0.000 1.030 25 G HN 0.063 nan 8.290 nan 0.000 0.520 26 E N -0.274 119.955 120.200 0.050 0.000 2.170 26 E HA -0.046 4.268 4.350 -0.059 0.000 0.191 26 E C 1.524 178.168 176.600 0.073 0.000 0.981 26 E CA 0.641 57.072 56.400 0.052 0.000 0.830 26 E CB 0.110 29.838 29.700 0.048 0.000 0.775 26 E HN 0.639 nan 8.360 nan 0.000 0.470 27 R N 0.977 121.532 120.500 0.092 0.000 2.886 27 R HA 0.301 4.605 4.340 -0.059 0.000 0.306 27 R C -0.034 176.362 176.300 0.161 0.000 1.300 27 R CA -0.379 55.802 56.100 0.136 0.000 1.441 27 R CB 0.462 30.845 30.300 0.138 0.000 1.328 27 R HN -0.207 nan 8.270 nan 0.000 0.629 28 Q N 0.878 120.760 119.800 0.136 0.000 2.260 28 Q HA 0.415 4.719 4.340 -0.059 0.000 0.242 28 Q C -0.406 175.688 176.000 0.157 0.000 0.932 28 Q CA -0.204 55.679 55.803 0.134 0.000 0.891 28 Q CB 2.167 30.958 28.738 0.089 0.000 1.222 28 Q HN 0.375 nan 8.270 nan 0.000 0.453 29 S N 1.731 117.519 115.700 0.145 0.000 2.634 29 S HA 0.693 5.127 4.470 -0.059 0.000 0.296 29 S C -2.400 172.176 174.600 -0.040 0.000 1.104 29 S CA -1.126 57.110 58.200 0.059 0.000 0.920 29 S CB 2.129 65.361 63.200 0.054 0.000 1.111 29 S HN 0.461 nan 8.310 nan 0.000 0.493 30 P HA 0.549 nan 4.420 nan 0.000 0.281 30 P C -0.967 176.196 177.300 -0.229 0.000 1.281 30 P CA -0.478 62.321 63.100 -0.503 0.000 0.811 30 P CB 0.804 31.927 31.700 -0.962 0.000 1.154 31 V N -3.722 116.090 119.914 -0.170 0.000 3.158 31 V HA 0.610 4.694 4.120 -0.059 0.000 0.311 31 V C -0.853 175.169 176.094 -0.120 0.000 1.181 31 V CA -1.038 61.158 62.300 -0.173 0.000 1.054 31 V CB 1.486 33.099 31.823 -0.349 0.000 1.085 31 V HN 0.430 nan 8.190 nan 0.000 0.446 32 D N 0.629 120.943 120.400 -0.144 0.000 2.249 32 D HA 0.443 5.048 4.640 -0.059 0.000 0.246 32 D C -0.355 175.822 176.300 -0.205 0.000 1.114 32 D CA -0.249 53.672 54.000 -0.133 0.000 0.854 32 D CB 0.916 41.651 40.800 -0.108 0.000 1.132 32 D HN 0.644 nan 8.370 nan 0.000 0.461 33 I N 3.795 124.212 120.570 -0.256 0.000 2.308 33 I HA 0.095 4.230 4.170 -0.059 0.000 0.293 33 I C 0.337 176.255 176.117 -0.332 0.000 1.078 33 I CA -0.267 60.789 61.300 -0.407 0.000 1.292 33 I CB 0.658 38.222 38.000 -0.727 0.000 1.423 33 I HN 0.364 nan 8.210 nan 0.000 0.493 34 D N 5.971 126.231 120.400 -0.233 0.000 2.411 34 D HA 0.025 4.629 4.640 -0.059 0.000 0.225 34 D C 1.440 177.659 176.300 -0.135 0.000 1.156 34 D CA -0.148 53.772 54.000 -0.134 0.000 0.874 34 D CB 1.282 42.045 40.800 -0.062 0.000 1.034 34 D HN 0.667 nan 8.370 nan 0.000 0.502 35 T N 1.364 115.823 114.554 -0.158 0.000 2.822 35 T HA -0.216 4.098 4.350 -0.059 0.000 0.270 35 T C 1.368 175.965 174.700 -0.171 0.000 1.064 35 T CA 1.085 63.111 62.100 -0.122 0.000 1.131 35 T CB -0.242 68.560 68.868 -0.109 0.000 0.858 35 T HN 0.508 nan 8.240 nan 0.000 0.483 36 H N 0.464 119.553 119.070 0.032 0.000 2.548 36 H HA 0.208 4.729 4.556 -0.059 0.000 0.265 36 H C 1.463 176.798 175.328 0.012 0.000 0.969 36 H CA 1.166 57.230 56.048 0.027 0.000 1.155 36 H CB 0.209 29.980 29.762 0.016 0.000 1.394 36 H HN 0.501 nan 8.280 nan 0.000 0.570 37 T N -0.569 114.031 114.554 0.076 0.000 2.971 37 T HA 0.262 4.576 4.350 -0.059 0.000 0.252 37 T C 1.146 175.859 174.700 0.021 0.000 1.022 37 T CA 0.069 62.194 62.100 0.042 0.000 0.980 37 T CB 0.438 69.316 68.868 0.017 0.000 1.044 37 T HN 0.289 nan 8.240 nan 0.000 0.501 38 A N 2.401 125.228 122.820 0.012 0.000 2.520 38 A HA 0.339 4.623 4.320 -0.059 0.000 0.245 38 A C 0.392 177.994 177.584 0.031 0.000 1.072 38 A CA 0.130 52.183 52.037 0.026 0.000 0.761 38 A CB 0.183 19.226 19.000 0.071 0.000 1.004 38 A HN 0.038 nan 8.150 nan 0.000 0.499 39 K N 2.178 122.591 120.400 0.022 0.000 2.248 39 K HA 0.133 4.417 4.320 -0.059 0.000 0.281 39 K C -0.851 175.738 176.600 -0.019 0.000 1.054 39 K CA -0.159 56.138 56.287 0.018 0.000 0.903 39 K CB 0.876 33.382 32.500 0.011 0.000 1.077 39 K HN 0.705 nan 8.250 nan 0.000 0.474 40 Y N 2.866 123.104 120.300 -0.103 0.000 2.526 40 Y HA -0.014 4.501 4.550 -0.059 0.000 0.330 40 Y C -0.154 175.686 175.900 -0.100 0.000 1.156 40 Y CA 0.240 58.249 58.100 -0.153 0.000 1.419 40 Y CB 0.548 38.926 38.460 -0.136 0.000 1.250 40 Y HN 0.441 nan 8.280 nan 0.000 0.540 41 D N 8.901 128.805 120.400 -0.827 0.000 2.440 41 D HA 0.233 4.837 4.640 -0.059 0.000 0.252 41 D C -2.125 173.740 176.300 -0.724 0.000 1.180 41 D CA -2.162 51.512 54.000 -0.543 0.000 0.894 41 D CB 1.826 42.460 40.800 -0.276 0.000 1.111 41 D HN 0.400 nan 8.370 nan 0.000 0.544 42 P HA -0.070 nan 4.420 nan 0.000 0.234 42 P C 0.737 177.956 177.300 -0.134 0.000 1.167 42 P CA 0.439 63.387 63.100 -0.253 0.000 0.763 42 P CB 0.295 32.036 31.700 0.070 0.000 0.835 43 S N -1.280 114.340 115.700 -0.132 0.000 2.548 43 S HA 0.111 4.546 4.470 -0.059 0.000 0.215 43 S C 0.963 175.526 174.600 -0.062 0.000 0.976 43 S CA -0.332 57.826 58.200 -0.069 0.000 0.908 43 S CB -0.837 62.336 63.200 -0.045 0.000 0.781 43 S HN 0.055 nan 8.310 nan 0.000 0.519 44 L N 2.156 123.320 121.223 -0.099 0.000 2.453 44 L HA 0.295 4.600 4.340 -0.059 0.000 0.272 44 L C 0.263 177.133 176.870 -0.000 0.000 1.182 44 L CA -0.363 54.455 54.840 -0.035 0.000 0.858 44 L CB 0.397 42.416 42.059 -0.066 0.000 1.120 44 L HN -0.012 nan 8.230 nan 0.000 0.474 45 K N 4.452 124.879 120.400 0.044 0.000 2.126 45 K HA 0.335 4.619 4.320 -0.059 0.000 0.257 45 K C -2.243 174.413 176.600 0.093 0.000 1.007 45 K CA -1.454 54.857 56.287 0.040 0.000 0.928 45 K CB 0.223 32.732 32.500 0.015 0.000 1.013 45 K HN 0.252 nan 8.250 nan 0.000 0.473 46 P HA 0.077 nan 4.420 nan 0.000 0.275 46 P C -0.310 177.009 177.300 0.033 0.000 1.228 46 P CA -0.252 62.901 63.100 0.089 0.000 0.786 46 P CB 0.605 32.327 31.700 0.037 0.000 0.927 47 L N 1.426 122.659 121.223 0.015 0.000 2.461 47 L HA 0.112 4.416 4.340 -0.059 0.000 0.272 47 L C 0.992 177.784 176.870 -0.130 0.000 1.197 47 L CA 0.537 55.291 54.840 -0.143 0.000 0.836 47 L CB 0.459 42.379 42.059 -0.232 0.000 1.105 47 L HN 0.432 nan 8.230 nan 0.000 0.477 48 S N 2.482 118.082 115.700 -0.167 0.000 2.733 48 S HA 0.475 4.910 4.470 -0.059 0.000 0.307 48 S C -0.775 173.697 174.600 -0.212 0.000 1.127 48 S CA -0.629 57.480 58.200 -0.152 0.000 1.097 48 S CB 0.798 63.931 63.200 -0.111 0.000 1.003 48 S HN 0.270 nan 8.310 nan 0.000 0.477 49 V N 4.761 124.520 119.914 -0.259 0.000 2.328 49 V HA 0.453 4.537 4.120 -0.059 0.000 0.278 49 V C -0.055 175.836 176.094 -0.338 0.000 1.021 49 V CA -0.673 61.377 62.300 -0.416 0.000 0.838 49 V CB 1.342 32.812 31.823 -0.590 0.000 0.999 49 V HN 0.826 nan 8.190 nan 0.000 0.447 50 S N 5.104 120.669 115.700 -0.226 0.000 2.567 50 S HA 0.421 4.855 4.470 -0.059 0.000 0.262 50 S C -0.235 174.431 174.600 0.111 0.000 1.237 50 S CA -0.385 57.777 58.200 -0.064 0.000 1.093 50 S CB -0.063 63.124 63.200 -0.021 0.000 1.095 50 S HN 0.638 nan 8.310 nan 0.000 0.489 51 Y N 1.600 121.893 120.300 -0.012 0.000 2.708 51 Y HA 0.144 4.659 4.550 -0.057 0.000 0.287 51 Y C 1.239 177.144 175.900 0.009 0.000 1.145 51 Y CA -1.739 56.359 58.100 -0.004 0.000 1.249 51 Y CB -0.903 37.552 38.460 -0.008 0.000 1.152 51 Y HN 0.618 nan 8.280 nan 0.000 0.532 52 D N -1.805 118.681 120.400 0.144 0.000 2.363 52 D HA -0.079 4.525 4.640 -0.059 0.000 0.220 52 D C 0.892 177.238 176.300 0.076 0.000 0.994 52 D CA 0.817 54.869 54.000 0.087 0.000 0.890 52 D CB 0.214 41.043 40.800 0.048 0.000 0.906 52 D HN 0.042 nan 8.370 nan 0.000 0.530 53 Q N 0.032 119.886 119.800 0.090 0.000 2.089 53 Q HA 0.357 4.661 4.340 -0.059 0.000 0.248 53 Q C -0.519 175.542 176.000 0.101 0.000 0.828 53 Q CA -0.319 55.531 55.803 0.079 0.000 1.102 53 Q CB 1.435 30.210 28.738 0.061 0.000 1.221 53 Q HN 0.360 nan 8.270 nan 0.000 0.455 54 A N 1.021 123.914 122.820 0.123 0.000 2.488 54 A HA 0.376 4.661 4.320 -0.059 0.000 0.249 54 A C 0.134 177.872 177.584 0.256 0.000 1.083 54 A CA 0.522 52.667 52.037 0.179 0.000 0.768 54 A CB 0.238 19.317 19.000 0.131 0.000 1.017 54 A HN 0.080 nan 8.150 nan 0.000 0.496 55 T N 2.685 117.426 114.554 0.312 0.000 2.893 55 T HA 0.435 4.749 4.350 -0.059 0.000 0.324 55 T C 0.240 175.041 174.700 0.168 0.000 1.082 55 T CA -0.216 62.006 62.100 0.203 0.000 0.983 55 T CB 0.488 69.435 68.868 0.131 0.000 1.005 55 T HN 0.854 nan 8.240 nan 0.000 0.475 56 S N 3.494 119.179 115.700 -0.026 0.000 2.565 56 S HA 0.474 4.908 4.470 -0.059 0.000 0.274 56 S C 0.925 175.401 174.600 -0.207 0.000 1.309 56 S CA -0.870 57.046 58.200 -0.474 0.000 1.043 56 S CB 0.879 63.812 63.200 -0.443 0.000 0.939 56 S HN 0.574 nan 8.310 nan 0.000 0.504 57 L N 1.521 122.619 121.223 -0.207 0.000 2.347 57 L HA 0.378 4.682 4.340 -0.059 0.000 0.196 57 L C 1.176 178.023 176.870 -0.038 0.000 1.072 57 L CA 0.096 54.887 54.840 -0.082 0.000 0.817 57 L CB -0.116 41.911 42.059 -0.053 0.000 1.029 57 L HN 0.858 nan 8.230 nan 0.000 0.478 58 R N -0.579 119.888 120.500 -0.055 0.000 2.747 58 R HA 0.588 4.892 4.340 -0.059 0.000 0.272 58 R C -1.534 174.710 176.300 -0.093 0.000 1.032 58 R CA -0.773 55.321 56.100 -0.009 0.000 0.896 58 R CB 1.954 32.236 30.300 -0.031 0.000 1.253 58 R HN -0.053 nan 8.270 nan 0.000 0.461 59 I N 1.772 122.260 120.570 -0.136 0.000 2.545 59 I HA 0.610 4.744 4.170 -0.059 0.000 0.292 59 I C -1.533 174.491 176.117 -0.155 0.000 1.040 59 I CA -1.294 59.853 61.300 -0.255 0.000 1.068 59 I CB 1.993 39.662 38.000 -0.552 0.000 1.251 59 I HN 0.727 nan 8.210 nan 0.000 0.424 60 L N 4.699 125.859 121.223 -0.104 0.000 2.466 60 L HA 0.653 4.958 4.340 -0.059 0.000 0.258 60 L C -1.720 175.147 176.870 -0.004 0.000 0.973 60 L CA -0.826 53.978 54.840 -0.059 0.000 0.826 60 L CB 1.917 43.947 42.059 -0.048 0.000 1.372 60 L HN 0.534 nan 8.230 nan 0.000 0.409 61 N N 1.937 120.632 118.700 -0.007 0.000 2.422 61 N HA 0.243 4.947 4.740 -0.059 0.000 0.266 61 N C -0.441 175.070 175.510 0.003 0.000 1.007 61 N CA -0.366 52.703 53.050 0.031 0.000 0.941 61 N CB 1.180 39.671 38.487 0.007 0.000 1.115 61 N HN 0.895 nan 8.380 nan 0.000 0.492 62 N N 2.995 121.700 118.700 0.010 0.000 2.214 62 N HA 0.161 4.865 4.740 -0.059 0.000 0.214 62 N C 0.946 176.346 175.510 -0.183 0.000 1.132 62 N CA 0.292 53.317 53.050 -0.041 0.000 0.856 62 N CB -0.023 38.477 38.487 0.021 0.000 1.020 62 N HN 0.693 nan 8.380 nan 0.000 0.509 63 G N -0.221 108.502 108.800 -0.127 0.000 2.179 63 G HA2 -0.346 3.578 3.960 -0.059 0.000 0.260 63 G HA3 -0.346 3.578 3.960 -0.059 0.000 0.260 63 G C 0.583 175.360 174.900 -0.204 0.000 0.977 63 G CA 0.789 45.776 45.100 -0.189 0.000 0.641 63 G HN 0.629 nan 8.290 nan 0.000 0.533 64 H N -0.508 118.649 119.070 0.144 0.000 2.926 64 H HA 0.658 5.213 4.556 -0.002 0.000 0.249 64 H C 1.126 176.568 175.328 0.189 0.000 0.963 64 H CA 0.859 57.036 56.048 0.214 0.000 1.158 64 H CB 0.973 30.782 29.762 0.079 0.000 1.445 64 H HN 1.066 nan 8.280 nan 0.000 0.452 65 A N 0.432 123.355 122.820 0.171 0.000 2.410 65 A HA 0.435 4.719 4.320 -0.059 0.000 0.300 65 A C -1.847 175.820 177.584 0.138 0.000 1.077 65 A CA -0.844 51.221 52.037 0.046 0.000 0.610 65 A CB 0.087 19.010 19.000 -0.127 0.000 1.371 65 A HN 0.186 nan 8.150 nan 0.000 0.510 66 F N 0.098 120.128 119.950 0.134 0.000 2.480 66 F HA 0.884 5.364 4.527 -0.079 0.000 0.329 66 F C -0.434 175.374 175.800 0.013 0.000 1.091 66 F CA -1.012 56.993 58.000 0.008 0.000 0.972 66 F CB 1.351 40.291 39.000 -0.101 0.000 1.150 66 F HN 0.337 nan 8.300 nan 0.000 0.467 67 N N 1.500 120.261 118.700 0.102 0.000 2.258 67 N HA 0.532 5.236 4.740 -0.059 0.000 0.299 67 N C -1.546 173.859 175.510 -0.175 0.000 1.047 67 N CA -0.725 52.304 53.050 -0.035 0.000 0.814 67 N CB 2.482 40.950 38.487 -0.032 0.000 1.413 67 N HN 0.541 nan 8.380 nan 0.000 0.478 68 V N 1.622 121.278 119.914 -0.431 0.000 2.370 68 V HA 0.313 4.397 4.120 -0.059 0.000 0.283 68 V C 0.126 175.975 176.094 -0.409 0.000 1.023 68 V CA -0.556 61.395 62.300 -0.582 0.000 0.857 68 V CB 0.953 32.118 31.823 -1.097 0.000 0.985 68 V HN 0.547 nan 8.190 nan 0.000 0.443 69 E N 3.733 123.760 120.200 -0.289 0.000 2.214 69 E HA 0.633 4.948 4.350 -0.059 0.000 0.274 69 E C -1.393 175.078 176.600 -0.215 0.000 0.977 69 E CA -0.391 55.940 56.400 -0.116 0.000 0.827 69 E CB 1.876 31.533 29.700 -0.072 0.000 1.130 69 E HN 0.492 nan 8.360 nan 0.000 0.394 70 F N 0.397 120.347 119.950 0.001 0.000 2.579 70 F HA 0.189 4.681 4.527 -0.059 0.000 0.324 70 F C 0.168 175.998 175.800 0.051 0.000 1.058 70 F CA -1.121 56.903 58.000 0.041 0.000 0.944 70 F CB 1.162 40.190 39.000 0.046 0.000 1.245 70 F HN 0.279 nan 8.300 nan 0.000 0.477 71 D N 1.334 121.885 120.400 0.252 0.000 2.352 71 D HA 0.103 4.708 4.640 -0.059 0.000 0.245 71 D C -0.138 176.282 176.300 0.201 0.000 1.224 71 D CA -0.226 53.879 54.000 0.175 0.000 0.879 71 D CB 0.287 41.163 40.800 0.126 0.000 1.057 71 D HN 0.505 nan 8.370 nan 0.000 0.491 72 D N 1.240 121.772 120.400 0.220 0.000 2.615 72 D HA -0.042 4.563 4.640 -0.059 0.000 0.236 72 D C 1.014 177.472 176.300 0.264 0.000 1.233 72 D CA -0.217 53.940 54.000 0.261 0.000 0.829 72 D CB -0.264 40.791 40.800 0.425 0.000 1.024 72 D HN 0.207 nan 8.370 nan 0.000 0.490 73 S N -0.468 115.343 115.700 0.184 0.000 2.447 73 S HA -0.135 4.300 4.470 -0.059 0.000 0.233 73 S C 0.932 175.615 174.600 0.139 0.000 1.006 73 S CA 0.404 58.699 58.200 0.159 0.000 0.957 73 S CB -0.508 62.758 63.200 0.109 0.000 0.773 73 S HN 0.623 nan 8.310 nan 0.000 0.507 74 Q N -0.781 119.086 119.800 0.113 0.000 2.590 74 Q HA 0.381 4.686 4.340 -0.059 0.000 0.295 74 Q C -1.896 174.130 176.000 0.043 0.000 0.973 74 Q CA -0.967 54.878 55.803 0.070 0.000 0.768 74 Q CB 0.346 29.117 28.738 0.056 0.000 1.479 74 Q HN -0.086 nan 8.270 nan 0.000 0.419 75 D N 1.303 121.708 120.400 0.009 0.000 2.736 75 D HA 0.024 4.629 4.640 -0.059 0.000 0.228 75 D C 0.187 176.500 176.300 0.021 0.000 1.077 75 D CA 0.455 54.450 54.000 -0.009 0.000 1.096 75 D CB 0.327 41.109 40.800 -0.030 0.000 1.138 75 D HN 0.388 nan 8.370 nan 0.000 0.461 76 K N 0.154 120.579 120.400 0.043 0.000 2.137 76 K HA 0.087 4.372 4.320 -0.059 0.000 0.202 76 K C 0.861 177.506 176.600 0.076 0.000 1.052 76 K CA 0.526 56.850 56.287 0.062 0.000 0.961 76 K CB 0.537 33.087 32.500 0.082 0.000 0.741 76 K HN 0.083 nan 8.250 nan 0.000 0.452 77 A N 1.496 124.359 122.820 0.072 0.000 2.357 77 A HA 0.509 4.793 4.320 -0.059 0.000 0.295 77 A C -0.600 177.082 177.584 0.162 0.000 1.121 77 A CA -0.742 51.372 52.037 0.128 0.000 0.742 77 A CB 0.978 19.955 19.000 -0.038 0.000 1.181 77 A HN 0.009 nan 8.150 nan 0.000 0.454 78 V N 0.316 120.349 119.914 0.199 0.000 3.141 78 V HA 0.941 5.025 4.120 -0.059 0.000 0.312 78 V C -1.199 174.935 176.094 0.066 0.000 1.157 78 V CA -1.032 61.347 62.300 0.133 0.000 1.041 78 V CB 1.822 33.657 31.823 0.022 0.000 1.071 78 V HN 1.097 nan 8.190 nan 0.000 0.441 79 L N 1.856 123.057 121.223 -0.037 0.000 2.409 79 L HA 0.806 5.111 4.340 -0.059 0.000 0.272 79 L C -0.447 176.322 176.870 -0.168 0.000 0.980 79 L CA -0.035 54.661 54.840 -0.240 0.000 0.826 79 L CB 1.450 43.141 42.059 -0.613 0.000 1.268 79 L HN 0.965 nan 8.230 nan 0.000 0.407 80 K N 2.747 123.042 120.400 -0.174 0.000 2.469 80 K HA 0.870 5.154 4.320 -0.059 0.000 0.268 80 K C -0.325 176.186 176.600 -0.149 0.000 1.027 80 K CA -0.575 55.640 56.287 -0.119 0.000 0.893 80 K CB 2.048 34.505 32.500 -0.073 0.000 1.460 80 K HN 0.883 nan 8.250 nan 0.000 0.449 81 G N 0.049 108.785 108.800 -0.107 0.000 2.593 81 G HA2 0.039 3.963 3.960 -0.059 0.000 0.237 81 G HA3 0.039 3.963 3.960 -0.059 0.000 0.237 81 G C 0.459 175.283 174.900 -0.127 0.000 1.312 81 G CA 0.063 45.106 45.100 -0.095 0.000 0.896 81 G HN 1.284 nan 8.290 nan 0.000 0.574 82 G N -0.582 108.165 108.800 -0.088 0.000 2.611 82 G HA2 -0.070 3.855 3.960 -0.059 0.000 0.301 82 G HA3 -0.070 3.855 3.960 -0.059 0.000 0.301 82 G C -0.384 174.509 174.900 -0.011 0.000 1.233 82 G CA 1.759 46.813 45.100 -0.077 0.000 0.993 82 G HN 1.615 nan 8.290 nan 0.000 0.553 83 P HA 0.300 nan 4.420 nan 0.000 0.262 83 P C 0.583 177.850 177.300 -0.055 0.000 1.304 83 P CA 0.097 63.192 63.100 -0.009 0.000 0.859 83 P CB -0.036 31.682 31.700 0.029 0.000 1.310 84 L N -0.064 121.097 121.223 -0.103 0.000 2.416 84 L HA 0.484 4.788 4.340 -0.059 0.000 0.262 84 L C 0.198 177.078 176.870 0.017 0.000 1.093 84 L CA -0.476 54.322 54.840 -0.070 0.000 0.801 84 L CB 0.440 42.389 42.059 -0.185 0.000 1.191 84 L HN -0.226 nan 8.230 nan 0.000 0.459 85 D N 0.394 120.852 120.400 0.097 0.000 2.505 85 D HA 0.576 5.180 4.640 -0.059 0.000 0.250 85 D C -0.095 176.246 176.300 0.068 0.000 1.164 85 D CA 0.582 54.618 54.000 0.060 0.000 0.870 85 D CB 1.339 42.164 40.800 0.041 0.000 1.160 85 D HN 0.814 nan 8.370 nan 0.000 0.549 86 G N 1.954 110.764 108.800 0.016 0.000 2.710 86 G HA2 -0.097 3.827 3.960 -0.059 0.000 0.668 86 G HA3 -0.097 3.827 3.960 -0.059 0.000 0.668 86 G C -0.397 174.502 174.900 -0.002 0.000 1.320 86 G CA -0.601 44.471 45.100 -0.046 0.000 0.860 86 G HN 0.495 nan 8.290 nan 0.000 0.538 87 T N 0.885 115.375 114.554 -0.107 0.000 2.845 87 T HA 0.604 4.918 4.350 -0.059 0.000 0.288 87 T C -0.784 173.794 174.700 -0.204 0.000 0.980 87 T CA 0.250 62.301 62.100 -0.083 0.000 1.071 87 T CB 0.971 69.768 68.868 -0.119 0.000 0.941 87 T HN 0.476 nan 8.240 nan 0.000 0.487 88 Y N 1.368 121.552 120.300 -0.194 0.000 2.393 88 Y HA 0.498 5.011 4.550 -0.061 0.000 0.341 88 Y C 0.703 176.491 175.900 -0.188 0.000 0.988 88 Y CA -1.054 56.921 58.100 -0.209 0.000 1.078 88 Y CB 1.426 39.802 38.460 -0.140 0.000 1.203 88 Y HN 0.374 nan 8.280 nan 0.000 0.453 89 R N 2.364 122.688 120.500 -0.295 0.000 2.407 89 R HA 0.410 4.714 4.340 -0.059 0.000 0.303 89 R C -1.105 175.161 176.300 -0.056 0.000 0.981 89 R CA -1.164 54.782 56.100 -0.258 0.000 0.905 89 R CB 1.174 31.118 30.300 -0.593 0.000 1.099 89 R HN 0.580 nan 8.270 nan 0.000 0.459 90 L N 4.678 125.887 121.223 -0.023 0.000 2.410 90 L HA 0.109 4.413 4.340 -0.059 0.000 0.273 90 L C 0.391 177.206 176.870 -0.092 0.000 1.144 90 L CA 0.899 55.554 54.840 -0.308 0.000 0.863 90 L CB 0.567 42.313 42.059 -0.522 0.000 1.140 90 L HN 0.822 nan 8.230 nan 0.000 0.463 91 I N 2.538 123.117 120.570 0.015 0.000 3.971 91 I HA 0.215 4.349 4.170 -0.059 0.000 0.303 91 I C -0.372 175.861 176.117 0.194 0.000 1.233 91 I CA 0.090 61.503 61.300 0.188 0.000 1.346 91 I CB 0.282 38.454 38.000 0.287 0.000 1.273 91 I HN 0.899 nan 8.210 nan 0.000 0.448 92 Q N 0.375 120.261 119.800 0.142 0.000 2.776 92 Q HA 0.369 4.673 4.340 -0.059 0.000 0.289 92 Q C -1.366 174.764 176.000 0.217 0.000 0.912 92 Q CA -0.815 55.114 55.803 0.211 0.000 0.789 92 Q CB 1.138 29.937 28.738 0.101 0.000 1.498 92 Q HN 0.153 nan 8.270 nan 0.000 0.408 93 F N -1.072 119.000 119.950 0.203 0.000 2.588 93 F HA 0.943 5.439 4.527 -0.051 0.000 0.314 93 F C -0.800 175.034 175.800 0.057 0.000 1.069 93 F CA -0.607 57.418 58.000 0.042 0.000 0.931 93 F CB 1.961 40.954 39.000 -0.011 0.000 1.260 93 F HN 0.888 nan 8.300 nan 0.000 0.465 94 H N -0.550 118.600 119.070 0.133 0.000 2.960 94 H HA 0.636 5.159 4.556 -0.054 0.000 0.323 94 H C -2.298 172.878 175.328 -0.253 0.000 1.326 94 H CA -1.113 54.903 56.048 -0.052 0.000 1.124 94 H CB 1.761 31.456 29.762 -0.111 0.000 1.853 94 H HN 0.639 nan 8.280 nan 0.000 0.536 95 F N -0.170 119.642 119.950 -0.230 0.000 2.611 95 F HA 0.493 4.981 4.527 -0.065 0.000 0.324 95 F C 0.141 175.803 175.800 -0.230 0.000 1.061 95 F CA -0.634 57.292 58.000 -0.124 0.000 0.954 95 F CB 1.784 40.825 39.000 0.067 0.000 1.301 95 F HN 0.428 nan 8.300 nan 0.000 0.482 96 H N 0.068 119.339 119.070 0.334 0.000 2.600 96 H HA 0.386 4.909 4.556 -0.055 0.000 0.357 96 H C -1.466 174.078 175.328 0.360 0.000 1.106 96 H CA -0.842 55.286 56.048 0.134 0.000 1.193 96 H CB 2.154 32.015 29.762 0.165 0.000 1.594 96 H HN 0.801 nan 8.280 nan 0.000 0.526 97 W N 1.509 123.033 121.300 0.372 0.000 2.988 97 W HA 0.679 5.293 4.660 -0.077 0.000 0.355 97 W C -0.892 175.843 176.519 0.361 0.000 1.233 97 W CA -1.329 56.221 57.345 0.342 0.000 1.176 97 W CB 0.483 30.180 29.460 0.396 0.000 1.477 97 W HN 0.703 nan 8.180 nan 0.000 0.582 98 G N -0.280 108.837 108.800 0.527 0.000 2.667 98 G HA2 0.442 4.367 3.960 -0.059 0.000 0.310 98 G HA3 0.442 4.367 3.960 -0.059 0.000 0.310 98 G C 0.133 175.293 174.900 0.434 0.000 1.259 98 G CA -0.454 44.916 45.100 0.449 0.000 1.019 98 G HN 0.952 nan 8.290 nan 0.000 0.496 99 S N -1.402 114.498 115.700 0.334 0.000 2.528 99 S HA 0.292 4.727 4.470 -0.059 0.000 0.219 99 S C 0.618 175.334 174.600 0.192 0.000 0.985 99 S CA 0.067 58.420 58.200 0.256 0.000 0.914 99 S CB -0.331 62.995 63.200 0.210 0.000 0.776 99 S HN 0.321 nan 8.310 nan 0.000 0.526 100 L N 0.576 121.909 121.223 0.184 0.000 2.376 100 L HA 0.490 4.795 4.340 -0.059 0.000 0.258 100 L C -0.101 176.836 176.870 0.112 0.000 1.013 100 L CA -0.923 53.992 54.840 0.124 0.000 0.822 100 L CB 1.545 43.666 42.059 0.103 0.000 1.388 100 L HN -0.192 nan 8.230 nan 0.000 0.413 101 D N 1.328 121.773 120.400 0.076 0.000 2.263 101 D HA -0.079 4.526 4.640 -0.059 0.000 0.208 101 D C 1.579 177.899 176.300 0.034 0.000 0.971 101 D CA 1.238 55.275 54.000 0.061 0.000 0.867 101 D CB 0.138 40.961 40.800 0.039 0.000 0.929 101 D HN 0.795 nan 8.370 nan 0.000 0.492 102 G N 0.132 108.940 108.800 0.014 0.000 3.383 102 G HA2 0.104 4.028 3.960 -0.059 0.000 0.251 102 G HA3 0.104 4.028 3.960 -0.059 0.000 0.251 102 G C 0.219 175.077 174.900 -0.071 0.000 1.203 102 G CA -0.206 44.873 45.100 -0.034 0.000 0.852 102 G HN 0.302 nan 8.290 nan 0.000 0.531 103 Q N -3.003 116.759 119.800 -0.063 0.000 2.578 103 Q HA 0.585 4.889 4.340 -0.059 0.000 0.284 103 Q C 0.014 175.895 176.000 -0.199 0.000 0.960 103 Q CA -0.474 55.199 55.803 -0.217 0.000 0.809 103 Q CB 1.298 29.958 28.738 -0.130 0.000 1.462 103 Q HN 0.427 nan 8.270 nan 0.000 0.392 104 G N 0.847 109.310 108.800 -0.562 0.000 3.876 104 G HA2 -0.140 3.784 3.960 -0.059 0.000 0.203 104 G HA3 -0.140 3.784 3.960 -0.059 0.000 0.203 104 G C 0.043 174.813 174.900 -0.216 0.000 1.162 104 G CA 0.103 45.036 45.100 -0.280 0.000 0.903 104 G HN 1.212 nan 8.290 nan 0.000 0.390 105 S N 0.737 116.385 115.700 -0.086 0.000 2.584 105 S HA 0.527 4.961 4.470 -0.059 0.000 0.270 105 S C 0.862 175.453 174.600 -0.015 0.000 1.346 105 S CA 0.805 59.084 58.200 0.130 0.000 1.018 105 S CB 1.867 65.308 63.200 0.402 0.000 0.899 105 S HN 0.452 nan 8.310 nan 0.000 0.542 106 E N 0.706 120.974 120.200 0.114 0.000 2.079 106 E HA 0.039 4.353 4.350 -0.059 0.000 0.191 106 E C -0.077 176.479 176.600 -0.074 0.000 0.961 106 E CA 0.452 56.855 56.400 0.007 0.000 0.823 106 E CB -0.163 29.478 29.700 -0.098 0.000 0.789 106 E HN 0.785 nan 8.360 nan 0.000 0.459 107 H N 0.802 119.964 119.070 0.153 0.000 2.629 107 H HA 0.150 4.671 4.556 -0.059 0.000 0.357 107 H C -0.061 175.395 175.328 0.213 0.000 1.121 107 H CA 0.315 56.450 56.048 0.144 0.000 1.406 107 H CB 0.994 30.870 29.762 0.190 0.000 1.456 107 H HN 0.008 nan 8.280 nan 0.000 0.579 108 T N -0.565 114.082 114.554 0.154 0.000 2.908 108 T HA 0.573 4.887 4.350 -0.059 0.000 0.290 108 T C -0.719 173.928 174.700 -0.088 0.000 1.034 108 T CA -1.030 61.062 62.100 -0.013 0.000 1.010 108 T CB 1.362 70.186 68.868 -0.073 0.000 1.068 108 T HN 0.262 nan 8.240 nan 0.000 0.481 109 V N 2.479 122.291 119.914 -0.170 0.000 2.350 109 V HA 0.349 4.433 4.120 -0.059 0.000 0.285 109 V C -0.359 175.646 176.094 -0.149 0.000 1.014 109 V CA -0.556 61.627 62.300 -0.195 0.000 0.831 109 V CB 0.632 32.374 31.823 -0.136 0.000 1.000 109 V HN 1.107 nan 8.190 nan 0.000 0.433 110 D N 4.584 124.900 120.400 -0.140 0.000 2.772 110 D HA -0.170 4.435 4.640 -0.059 0.000 0.233 110 D C 1.010 177.260 176.300 -0.083 0.000 1.143 110 D CA 0.945 54.894 54.000 -0.085 0.000 0.700 110 D CB -0.453 40.320 40.800 -0.045 0.000 1.076 110 D HN 0.825 nan 8.370 nan 0.000 0.430 111 K N -2.673 117.667 120.400 -0.099 0.000 3.553 111 K HA -0.256 4.029 4.320 -0.059 0.000 0.303 111 K C 0.510 177.035 176.600 -0.124 0.000 1.327 111 K CA 1.279 57.510 56.287 -0.093 0.000 0.983 111 K CB -1.439 31.020 32.500 -0.067 0.000 1.275 111 K HN 0.587 nan 8.250 nan 0.000 0.453 112 K N 2.408 122.709 120.400 -0.165 0.000 2.297 112 K HA 0.153 4.437 4.320 -0.059 0.000 0.286 112 K C -0.395 176.020 176.600 -0.308 0.000 1.053 112 K CA -0.091 56.046 56.287 -0.251 0.000 0.940 112 K CB 0.604 32.917 32.500 -0.311 0.000 1.019 112 K HN -0.042 nan 8.250 nan 0.000 0.475 113 K N 3.626 123.844 120.400 -0.304 0.000 2.156 113 K HA 0.193 4.477 4.320 -0.059 0.000 0.271 113 K C -0.843 175.559 176.600 -0.330 0.000 0.995 113 K CA -0.655 55.468 56.287 -0.273 0.000 0.890 113 K CB 0.966 33.304 32.500 -0.270 0.000 1.073 113 K HN 0.422 nan 8.250 nan 0.000 0.454 114 Y N -0.205 120.001 120.300 -0.156 0.000 2.480 114 Y HA 0.183 4.697 4.550 -0.060 0.000 0.323 114 Y C 1.389 177.286 175.900 -0.005 0.000 1.267 114 Y CA -0.106 57.957 58.100 -0.062 0.000 1.336 114 Y CB 1.152 39.617 38.460 0.009 0.000 1.361 114 Y HN 0.745 nan 8.280 nan 0.000 0.518 115 A N 0.748 123.712 122.820 0.240 0.000 2.015 115 A HA 0.381 4.666 4.320 -0.059 0.000 0.219 115 A C 0.715 178.463 177.584 0.274 0.000 1.163 115 A CA 1.572 53.723 52.037 0.190 0.000 0.646 115 A CB -0.526 18.572 19.000 0.164 0.000 0.806 115 A HN 0.737 nan 8.150 nan 0.000 0.448 116 A N -1.712 121.318 122.820 0.349 0.000 2.564 116 A HA 0.663 4.947 4.320 -0.059 0.000 0.291 116 A C -1.075 176.768 177.584 0.433 0.000 1.102 116 A CA -0.279 52.029 52.037 0.451 0.000 0.660 116 A CB 0.706 20.058 19.000 0.587 0.000 1.283 116 A HN 0.198 nan 8.150 nan 0.000 0.430 117 E N 0.028 120.482 120.200 0.423 0.000 2.278 117 E HA 0.491 4.806 4.350 -0.059 0.000 0.272 117 E C -2.028 174.583 176.600 0.018 0.000 0.890 117 E CA -0.655 55.895 56.400 0.250 0.000 0.770 117 E CB 1.738 31.595 29.700 0.261 0.000 1.212 117 E HN 0.739 nan 8.360 nan 0.000 0.415 118 L N 4.923 126.073 121.223 -0.121 0.000 2.275 118 L HA 0.396 4.701 4.340 -0.059 0.000 0.288 118 L C -1.449 175.287 176.870 -0.222 0.000 1.046 118 L CA -0.053 54.504 54.840 -0.471 0.000 0.805 118 L CB 0.747 42.511 42.059 -0.492 0.000 1.193 118 L HN 0.606 nan 8.230 nan 0.000 0.426 119 H N 5.724 124.596 119.070 -0.330 0.000 2.551 119 H HA 0.459 4.979 4.556 -0.060 0.000 0.321 119 H C -0.981 174.229 175.328 -0.196 0.000 1.028 119 H CA -0.856 55.069 56.048 -0.206 0.000 1.215 119 H CB 1.264 30.878 29.762 -0.246 0.000 1.414 119 H HN 0.500 nan 8.280 nan 0.000 0.480 120 L N 4.772 126.044 121.223 0.081 0.000 2.272 120 L HA 0.231 4.535 4.340 -0.059 0.000 0.284 120 L C -0.400 176.496 176.870 0.044 0.000 1.045 120 L CA -0.664 54.218 54.840 0.071 0.000 0.842 120 L CB 0.944 43.079 42.059 0.127 0.000 1.224 120 L HN 0.379 nan 8.230 nan 0.000 0.430 121 V N 2.497 122.414 119.914 0.004 0.000 2.461 121 V HA 0.297 4.381 4.120 -0.059 0.000 0.275 121 V C -0.252 175.813 176.094 -0.047 0.000 1.047 121 V CA -0.536 61.804 62.300 0.066 0.000 0.955 121 V CB 0.445 32.385 31.823 0.195 0.000 0.988 121 V HN 0.608 nan 8.190 nan 0.000 0.471 122 H N 3.377 122.548 119.070 0.168 0.000 2.747 122 H HA 0.680 5.201 4.556 -0.057 0.000 0.371 122 H C -0.658 174.911 175.328 0.400 0.000 1.161 122 H CA -0.679 55.503 56.048 0.223 0.000 1.167 122 H CB 1.700 31.537 29.762 0.125 0.000 1.732 122 H HN 0.804 nan 8.280 nan 0.000 0.544 123 W N 0.969 122.504 121.300 0.392 0.000 2.844 123 W HA 0.427 5.052 4.660 -0.059 0.000 0.340 123 W C -0.803 175.735 176.519 0.031 0.000 1.093 123 W CA -0.921 56.581 57.345 0.261 0.000 1.212 123 W CB 0.990 30.577 29.460 0.212 0.000 1.422 123 W HN 0.441 nan 8.180 nan 0.000 0.515 124 N N 3.238 121.886 118.700 -0.087 0.000 2.427 124 N HA -0.010 4.694 4.740 -0.059 0.000 0.269 124 N C 0.676 176.002 175.510 -0.307 0.000 1.235 124 N CA 0.641 53.288 53.050 -0.672 0.000 0.934 124 N CB 0.864 39.076 38.487 -0.458 0.000 1.121 124 N HN 0.532 nan 8.380 nan 0.000 0.480 128 Y N 1.593 121.933 120.300 0.067 0.000 2.466 128 Y HA 0.363 4.877 4.550 -0.059 0.000 0.272 128 Y C 1.892 177.876 175.900 0.140 0.000 1.169 128 Y CA 0.678 58.834 58.100 0.094 0.000 1.285 128 Y CB 0.962 39.465 38.460 0.072 0.000 1.078 128 Y HN 0.469 nan 8.280 nan 0.000 0.523 129 G N 0.575 109.584 108.800 0.348 0.000 3.206 129 G HA2 -0.317 3.607 3.960 -0.059 0.000 0.217 129 G HA3 -0.317 3.607 3.960 -0.059 0.000 0.217 129 G C -0.146 174.925 174.900 0.285 0.000 1.350 129 G CA 0.383 45.651 45.100 0.281 0.000 0.836 129 G HN 0.508 nan 8.290 nan 0.000 0.548 130 D N -1.785 118.613 120.400 -0.005 0.000 2.599 130 D HA 0.590 5.194 4.640 -0.059 0.000 0.252 130 D C 0.615 176.390 176.300 -0.874 0.000 1.232 130 D CA -0.277 53.412 54.000 -0.518 0.000 0.819 130 D CB 0.301 40.975 40.800 -0.209 0.000 1.401 130 D HN 0.305 nan 8.370 nan 0.000 0.429 131 F N 1.224 120.338 119.950 -1.393 0.000 2.091 131 F HA -0.033 4.462 4.527 -0.054 0.000 0.299 131 F C 2.236 177.772 175.800 -0.440 0.000 1.103 131 F CA 2.604 59.981 58.000 -1.038 0.000 1.228 131 F CB -0.438 38.055 39.000 -0.844 0.000 0.984 131 F HN 0.551 nan 8.300 nan 0.000 0.477 132 G N 0.138 108.831 108.800 -0.178 0.000 2.462 132 G HA2 -0.242 3.682 3.960 -0.059 0.000 0.220 132 G HA3 -0.242 3.682 3.960 -0.059 0.000 0.220 132 G C 1.738 176.510 174.900 -0.213 0.000 1.121 132 G CA 0.791 45.804 45.100 -0.145 0.000 0.758 132 G HN 0.201 nan 8.290 nan 0.000 0.559 133 K N 0.830 121.107 120.400 -0.205 0.000 2.044 133 K HA 0.199 4.484 4.320 -0.059 0.000 0.204 133 K C 2.930 179.358 176.600 -0.286 0.000 1.049 133 K CA 1.028 57.214 56.287 -0.167 0.000 0.945 133 K CB -1.025 31.447 32.500 -0.045 0.000 0.724 133 K HN 0.203 nan 8.250 nan 0.000 0.440 134 A N 1.622 124.285 122.820 -0.262 0.000 1.948 134 A HA -0.163 4.121 4.320 -0.059 0.000 0.220 134 A C 2.184 179.530 177.584 -0.397 0.000 1.177 134 A CA 2.246 54.110 52.037 -0.288 0.000 0.636 134 A CB -1.011 18.004 19.000 0.025 0.000 0.815 134 A HN 0.169 nan 8.150 nan 0.000 0.449 135 V N -2.760 116.867 119.914 -0.479 0.000 3.383 135 V HA -0.149 3.935 4.120 -0.059 0.000 0.272 135 V C 1.432 177.372 176.094 -0.257 0.000 1.181 135 V CA 1.871 63.942 62.300 -0.382 0.000 1.171 135 V CB -1.128 30.458 31.823 -0.395 0.000 0.800 135 V HN 0.644 nan 8.190 nan 0.000 0.515 136 Q N -0.228 119.403 119.800 -0.282 0.000 2.247 136 Q HA 0.254 4.558 4.340 -0.059 0.000 0.204 136 Q C 0.121 175.974 176.000 -0.245 0.000 0.872 136 Q CA -0.009 55.663 55.803 -0.219 0.000 0.951 136 Q CB 0.464 29.090 28.738 -0.186 0.000 1.099 136 Q HN 0.654 nan 8.270 nan 0.000 0.501 137 Q N -0.457 119.148 119.800 -0.326 0.000 2.348 137 Q HA 0.242 4.546 4.340 -0.059 0.000 0.271 137 Q C -2.082 173.834 176.000 -0.140 0.000 1.067 137 Q CA -2.122 53.498 55.803 -0.305 0.000 0.839 137 Q CB 1.390 29.719 28.738 -0.681 0.000 1.354 137 Q HN -0.125 nan 8.270 nan 0.000 0.447 138 P HA -0.120 nan 4.420 nan 0.000 0.218 138 P C 0.136 177.459 177.300 0.038 0.000 1.149 138 P CA 1.299 64.400 63.100 0.002 0.000 0.817 138 P CB 0.306 32.021 31.700 0.024 0.000 0.785 139 D N -1.878 118.575 120.400 0.089 0.000 2.772 139 D HA 0.156 4.760 4.640 -0.059 0.000 0.272 139 D C 1.419 177.884 176.300 0.274 0.000 1.314 139 D CA -0.464 53.640 54.000 0.174 0.000 0.835 139 D CB -0.793 40.129 40.800 0.203 0.000 1.080 139 D HN 0.015 nan 8.370 nan 0.000 0.482 140 G N 0.252 109.131 108.800 0.132 0.000 2.403 140 G HA2 0.089 4.013 3.960 -0.059 0.000 0.216 140 G HA3 0.089 4.013 3.960 -0.059 0.000 0.216 140 G C 0.663 175.711 174.900 0.248 0.000 1.154 140 G CA 0.278 45.448 45.100 0.117 0.000 0.784 140 G HN 0.299 nan 8.290 nan 0.000 0.538 141 L N -0.024 121.312 121.223 0.189 0.000 2.333 141 L HA 0.738 5.042 4.340 -0.059 0.000 0.269 141 L C -0.554 176.341 176.870 0.042 0.000 1.010 141 L CA -1.075 53.878 54.840 0.189 0.000 0.818 141 L CB 2.410 44.479 42.059 0.017 0.000 1.306 141 L HN 0.072 nan 8.230 nan 0.000 0.430 142 A N 2.215 125.006 122.820 -0.049 0.000 2.385 142 A HA 0.695 4.979 4.320 -0.059 0.000 0.290 142 A C -1.191 176.250 177.584 -0.238 0.000 1.094 142 A CA -0.401 51.407 52.037 -0.383 0.000 0.729 142 A CB 1.422 19.912 19.000 -0.850 0.000 1.194 142 A HN 0.330 nan 8.150 nan 0.000 0.442 143 V N 3.367 123.000 119.914 -0.468 0.000 2.384 143 V HA 0.387 4.471 4.120 -0.059 0.000 0.287 143 V C -0.416 175.513 176.094 -0.274 0.000 1.020 143 V CA -0.489 61.556 62.300 -0.425 0.000 0.850 143 V CB 1.335 32.569 31.823 -0.982 0.000 0.987 143 V HN 0.803 nan 8.190 nan 0.000 0.436 144 L N 5.143 126.347 121.223 -0.031 0.000 2.260 144 L HA 0.768 5.073 4.340 -0.059 0.000 0.289 144 L C 0.643 177.580 176.870 0.111 0.000 1.057 144 L CA 0.529 55.375 54.840 0.010 0.000 0.811 144 L CB 0.804 42.881 42.059 0.029 0.000 1.184 144 L HN 0.721 nan 8.230 nan 0.000 0.429 145 G N 6.313 115.210 108.800 0.162 0.000 2.356 145 G HA2 0.644 4.569 3.960 -0.059 0.000 0.322 145 G HA3 0.644 4.569 3.960 -0.059 0.000 0.322 145 G C -0.900 173.961 174.900 -0.066 0.000 1.125 145 G CA -0.468 44.752 45.100 0.200 0.000 0.885 145 G HN 0.574 nan 8.290 nan 0.000 0.467 146 I N 1.061 121.562 120.570 -0.116 0.000 2.582 146 I HA 0.359 4.493 4.170 -0.059 0.000 0.292 146 I C -0.918 175.067 176.117 -0.219 0.000 1.066 146 I CA -0.709 60.478 61.300 -0.188 0.000 1.053 146 I CB 2.339 40.301 38.000 -0.063 0.000 1.241 146 I HN 0.241 nan 8.210 nan 0.000 0.421 147 F N 5.363 125.281 119.950 -0.055 0.000 2.384 147 F HA 0.443 4.934 4.527 -0.060 0.000 0.338 147 F C -0.141 175.582 175.800 -0.127 0.000 1.103 147 F CA -0.593 57.289 58.000 -0.196 0.000 1.157 147 F CB 0.832 39.361 39.000 -0.785 0.000 1.167 147 F HN 0.117 nan 8.300 nan 0.000 0.529 148 L N 3.184 124.540 121.223 0.221 0.000 2.305 148 L HA 0.415 4.719 4.340 -0.059 0.000 0.284 148 L C -0.247 176.775 176.870 0.254 0.000 1.013 148 L CA -0.587 54.384 54.840 0.218 0.000 0.819 148 L CB 1.500 43.730 42.059 0.284 0.000 1.227 148 L HN 0.515 nan 8.230 nan 0.000 0.417 149 K N 2.444 122.975 120.400 0.219 0.000 2.182 149 K HA 0.650 4.934 4.320 -0.059 0.000 0.262 149 K C -1.063 175.624 176.600 0.144 0.000 0.957 149 K CA -0.691 55.752 56.287 0.259 0.000 0.842 149 K CB 1.631 34.302 32.500 0.285 0.000 1.099 149 K HN 0.314 nan 8.250 nan 0.000 0.438 150 V N 4.078 124.059 119.914 0.110 0.000 2.470 150 V HA 0.379 4.463 4.120 -0.059 0.000 0.276 150 V C 0.833 176.954 176.094 0.046 0.000 1.040 150 V CA 0.783 63.117 62.300 0.055 0.000 1.008 150 V CB 0.461 32.304 31.823 0.033 0.000 0.990 150 V HN 1.101 nan 8.190 nan 0.000 0.477 151 G N 3.811 112.630 108.800 0.031 0.000 3.454 151 G HA2 0.270 4.194 3.960 -0.059 0.000 0.162 151 G HA3 0.270 4.194 3.960 -0.059 0.000 0.162 151 G C -0.209 174.699 174.900 0.014 0.000 1.223 151 G CA -0.039 45.077 45.100 0.027 0.000 1.394 151 G HN 0.549 nan 8.290 nan 0.000 0.709 152 S N 0.302 116.013 115.700 0.018 0.000 2.669 152 S HA 0.684 5.118 4.470 -0.059 0.000 0.270 152 S C 0.528 175.134 174.600 0.009 0.000 1.225 152 S CA 0.195 58.402 58.200 0.011 0.000 0.991 152 S CB 1.347 64.556 63.200 0.015 0.000 0.987 152 S HN 1.078 nan 8.310 nan 0.000 0.552 153 A N 1.243 124.066 122.820 0.005 0.000 2.371 153 A HA 0.509 4.793 4.320 -0.059 0.000 0.257 153 A C -0.054 177.542 177.584 0.020 0.000 1.089 153 A CA -0.194 51.845 52.037 0.003 0.000 0.794 153 A CB 0.078 19.077 19.000 -0.002 0.000 1.029 153 A HN 0.562 nan 8.150 nan 0.000 0.488 154 K N 2.651 123.069 120.400 0.030 0.000 2.334 154 K HA 0.474 4.759 4.320 -0.059 0.000 0.265 154 K C -2.343 174.296 176.600 0.065 0.000 1.039 154 K CA -2.051 54.268 56.287 0.054 0.000 0.920 154 K CB 1.255 33.802 32.500 0.079 0.000 1.160 154 K HN 0.275 nan 8.250 nan 0.000 0.451 155 P HA -0.158 nan 4.420 nan 0.000 0.215 155 P C 0.936 178.293 177.300 0.095 0.000 1.157 155 P CA 1.423 64.559 63.100 0.060 0.000 0.874 155 P CB 0.220 31.944 31.700 0.040 0.000 0.790 156 G N -0.885 107.976 108.800 0.103 0.000 2.479 156 G HA2 -0.229 3.696 3.960 -0.059 0.000 0.220 156 G HA3 -0.229 3.696 3.960 -0.059 0.000 0.220 156 G C 1.365 176.451 174.900 0.310 0.000 1.115 156 G CA 0.391 45.580 45.100 0.148 0.000 0.757 156 G HN 0.241 nan 8.290 nan 0.000 0.560 157 L N -0.555 120.823 121.223 0.259 0.000 2.416 157 L HA 0.279 4.583 4.340 -0.059 0.000 0.216 157 L C 2.627 179.636 176.870 0.232 0.000 1.098 157 L CA 0.945 55.963 54.840 0.296 0.000 0.840 157 L CB -0.002 42.179 42.059 0.204 0.000 0.981 157 L HN 0.181 nan 8.230 nan 0.000 0.462 158 Q N -0.026 119.875 119.800 0.168 0.000 2.112 158 Q HA -0.249 4.055 4.340 -0.059 0.000 0.206 158 Q C 2.024 178.123 176.000 0.165 0.000 0.987 158 Q CA 1.771 57.646 55.803 0.120 0.000 0.858 158 Q CB -0.030 28.757 28.738 0.083 0.000 0.905 158 Q HN 0.175 nan 8.270 nan 0.000 0.420 159 K N -0.545 120.018 120.400 0.271 0.000 2.044 159 K HA -0.117 4.168 4.320 -0.059 0.000 0.210 159 K C 2.084 178.899 176.600 0.359 0.000 1.049 159 K CA 1.422 57.915 56.287 0.342 0.000 0.927 159 K CB -0.965 31.836 32.500 0.501 0.000 0.713 159 K HN 0.198 nan 8.250 nan 0.000 0.443 160 V N 1.006 121.114 119.914 0.323 0.000 2.295 160 V HA -0.207 3.877 4.120 -0.059 0.000 0.246 160 V C 2.537 178.566 176.094 -0.108 0.000 1.049 160 V CA 1.485 63.798 62.300 0.023 0.000 1.024 160 V CB -0.547 31.315 31.823 0.064 0.000 0.648 160 V HN -0.033 nan 8.190 nan 0.000 0.447 161 V N 0.445 120.351 119.914 -0.015 0.000 2.282 161 V HA -0.310 3.774 4.120 -0.059 0.000 0.249 161 V C 2.295 178.336 176.094 -0.088 0.000 1.057 161 V CA 2.330 64.588 62.300 -0.069 0.000 1.032 161 V CB -0.816 30.980 31.823 -0.045 0.000 0.645 161 V HN 0.573 nan 8.190 nan 0.000 0.447 162 D N -0.515 119.871 120.400 -0.022 0.000 2.221 162 D HA -0.127 4.477 4.640 -0.059 0.000 0.204 162 D C 1.937 178.215 176.300 -0.037 0.000 0.982 162 D CA 1.324 55.317 54.000 -0.012 0.000 0.857 162 D CB -0.109 40.715 40.800 0.040 0.000 0.934 162 D HN 0.407 nan 8.370 nan 0.000 0.475 163 V N 0.595 120.470 119.914 -0.065 0.000 3.608 163 V HA 0.010 4.094 4.120 -0.059 0.000 0.269 163 V C 2.086 178.057 176.094 -0.204 0.000 1.245 163 V CA 0.269 62.509 62.300 -0.101 0.000 1.138 163 V CB -0.167 31.615 31.823 -0.068 0.000 0.841 163 V HN 0.119 nan 8.190 nan 0.000 0.451 164 L N -0.194 120.863 121.223 -0.276 0.000 2.129 164 L HA -0.187 4.117 4.340 -0.059 0.000 0.212 164 L C 2.226 178.971 176.870 -0.208 0.000 1.087 164 L CA 1.792 56.433 54.840 -0.332 0.000 0.757 164 L CB -0.720 41.102 42.059 -0.396 0.000 0.896 164 L HN 0.329 nan 8.230 nan 0.000 0.434 165 D N -0.256 120.058 120.400 -0.143 0.000 2.178 165 D HA -0.138 4.467 4.640 -0.059 0.000 0.201 165 D C 2.275 178.524 176.300 -0.086 0.000 0.980 165 D CA 1.610 55.551 54.000 -0.098 0.000 0.842 165 D CB -0.016 40.742 40.800 -0.070 0.000 0.948 165 D HN 0.378 nan 8.370 nan 0.000 0.472 166 S N -0.057 115.588 115.700 -0.092 0.000 2.603 166 S HA -0.000 4.434 4.470 -0.059 0.000 0.220 166 S C 1.424 175.973 174.600 -0.085 0.000 0.967 166 S CA -0.178 57.978 58.200 -0.074 0.000 0.920 166 S CB -0.483 62.681 63.200 -0.058 0.000 0.773 166 S HN 0.464 nan 8.310 nan 0.000 0.529 167 I N -2.662 117.839 120.570 -0.116 0.000 3.241 167 I HA 0.506 4.640 4.170 -0.059 0.000 0.333 167 I C 1.007 177.065 176.117 -0.098 0.000 1.534 167 I CA -0.774 60.460 61.300 -0.109 0.000 0.979 167 I CB 0.476 38.388 38.000 -0.146 0.000 1.497 167 I HN -0.084 nan 8.210 nan 0.000 0.530 168 K N 1.713 122.064 120.400 -0.081 0.000 2.032 168 K HA -0.076 4.208 4.320 -0.059 0.000 0.209 168 K C 0.928 177.504 176.600 -0.039 0.000 1.048 168 K CA 2.073 58.322 56.287 -0.064 0.000 0.927 168 K CB 0.034 32.503 32.500 -0.052 0.000 0.712 168 K HN 0.718 nan 8.250 nan 0.000 0.441 169 T N -1.548 112.987 114.554 -0.031 0.000 2.948 169 T HA 0.229 4.544 4.350 -0.059 0.000 0.285 169 T C -0.442 174.247 174.700 -0.019 0.000 1.019 169 T CA -1.084 61.006 62.100 -0.016 0.000 1.013 169 T CB 1.667 70.527 68.868 -0.013 0.000 1.117 169 T HN 0.054 nan 8.240 nan 0.000 0.533 170 K N 0.010 120.403 120.400 -0.012 0.000 2.511 170 K HA 0.255 4.539 4.320 -0.059 0.000 0.280 170 K C 1.408 177.984 176.600 -0.039 0.000 1.008 170 K CA 1.343 57.612 56.287 -0.030 0.000 1.050 170 K CB -0.585 31.889 32.500 -0.044 0.000 0.889 170 K HN 1.144 nan 8.250 nan 0.000 0.484 171 G N 2.942 111.716 108.800 -0.044 0.000 2.179 171 G HA2 -0.279 3.645 3.960 -0.059 0.000 0.260 171 G HA3 -0.279 3.645 3.960 -0.059 0.000 0.260 171 G C -0.190 174.687 174.900 -0.038 0.000 0.977 171 G CA 0.369 45.443 45.100 -0.043 0.000 0.641 171 G HN 0.603 nan 8.290 nan 0.000 0.533 172 K N 0.725 121.101 120.400 -0.039 0.000 2.098 172 K HA 0.631 4.915 4.320 -0.059 0.000 0.261 172 K C 0.342 176.911 176.600 -0.050 0.000 0.987 172 K CA 0.301 56.563 56.287 -0.043 0.000 0.916 172 K CB 1.393 33.866 32.500 -0.045 0.000 1.039 172 K HN 0.495 nan 8.250 nan 0.000 0.455 173 S N -0.218 115.451 115.700 -0.050 0.000 2.618 173 S HA 0.838 5.272 4.470 -0.059 0.000 0.277 173 S C -1.394 173.175 174.600 -0.052 0.000 1.138 173 S CA -1.029 57.136 58.200 -0.058 0.000 0.844 173 S CB 2.085 65.257 63.200 -0.048 0.000 1.127 173 S HN 0.657 nan 8.310 nan 0.000 0.474 174 A N 0.902 123.690 122.820 -0.054 0.000 2.515 174 A HA 0.719 5.004 4.320 -0.059 0.000 0.298 174 A C -1.471 176.121 177.584 0.012 0.000 1.059 174 A CA -0.905 51.117 52.037 -0.025 0.000 0.698 174 A CB 0.866 19.845 19.000 -0.035 0.000 1.289 174 A HN 0.851 nan 8.150 nan 0.000 0.404 175 D N 0.315 120.736 120.400 0.035 0.000 2.389 175 D HA 0.405 5.009 4.640 -0.059 0.000 0.247 175 D C -0.966 175.423 176.300 0.149 0.000 1.128 175 D CA 1.060 55.093 54.000 0.055 0.000 0.884 175 D CB 0.553 41.368 40.800 0.026 0.000 1.194 175 D HN 0.321 nan 8.370 nan 0.000 0.441 176 F N 2.388 122.290 119.950 -0.080 0.000 2.931 176 F HA 0.210 4.707 4.527 -0.049 0.000 0.375 176 F C -0.449 175.311 175.800 -0.067 0.000 1.243 176 F CA -0.566 57.387 58.000 -0.079 0.000 1.206 176 F CB 0.571 39.487 39.000 -0.141 0.000 1.643 176 F HN 0.279 nan 8.300 nan 0.000 0.593 177 T N -0.643 113.814 114.554 -0.162 0.000 2.943 177 T HA 0.412 4.727 4.350 -0.059 0.000 0.284 177 T C 0.229 174.819 174.700 -0.183 0.000 1.015 177 T CA -0.419 61.597 62.100 -0.139 0.000 1.042 177 T CB 1.478 70.306 68.868 -0.066 0.000 1.055 177 T HN 0.488 nan 8.240 nan 0.000 0.500 178 N N -1.384 117.259 118.700 -0.095 0.000 2.776 178 N HA -0.176 4.529 4.740 -0.059 0.000 0.250 178 N C -0.986 174.484 175.510 -0.066 0.000 1.112 178 N CA 0.548 53.560 53.050 -0.064 0.000 0.733 178 N CB -1.953 36.493 38.487 -0.068 0.000 1.097 178 N HN 0.672 nan 8.380 nan 0.000 0.558 179 F N 1.465 121.296 119.950 -0.199 0.000 2.410 179 F HA 0.360 4.856 4.527 -0.051 0.000 0.348 179 F C 0.279 176.140 175.800 0.102 0.000 1.106 179 F CA -0.874 57.058 58.000 -0.114 0.000 1.163 179 F CB 0.775 39.685 39.000 -0.149 0.000 1.129 179 F HN -0.038 nan 8.300 nan 0.000 0.516 180 D N 8.499 128.460 120.400 -0.731 0.000 2.359 180 D HA 0.259 4.863 4.640 -0.059 0.000 0.230 180 D C -1.699 174.301 176.300 -0.501 0.000 1.118 180 D CA -2.426 51.330 54.000 -0.407 0.000 0.844 180 D CB 1.739 42.377 40.800 -0.270 0.000 1.059 180 D HN 0.296 nan 8.370 nan 0.000 0.493 181 P HA -0.083 nan 4.420 nan 0.000 0.221 181 P C 1.011 178.379 177.300 0.113 0.000 1.150 181 P CA 0.464 63.636 63.100 0.121 0.000 0.800 181 P CB 0.439 32.114 31.700 -0.041 0.000 0.787 182 R N -0.195 120.384 120.500 0.132 0.000 2.303 182 R HA -0.032 4.273 4.340 -0.059 0.000 0.225 182 R C 2.379 178.704 176.300 0.042 0.000 1.114 182 R CA 1.157 57.330 56.100 0.122 0.000 1.007 182 R CB -0.971 29.377 30.300 0.080 0.000 0.861 182 R HN 0.265 nan 8.270 nan 0.000 0.471 183 G N -0.117 108.679 108.800 -0.006 0.000 2.712 183 G HA2 -0.085 3.840 3.960 -0.059 0.000 0.212 183 G HA3 -0.085 3.840 3.960 -0.059 0.000 0.212 183 G C 0.936 175.873 174.900 0.061 0.000 1.142 183 G CA 0.010 45.110 45.100 0.000 0.000 0.789 183 G HN 0.068 nan 8.290 nan 0.000 0.535 184 L N 0.431 121.703 121.223 0.081 0.000 2.640 184 L HA 0.458 4.763 4.340 -0.059 0.000 0.230 184 L C 0.875 177.779 176.870 0.058 0.000 1.123 184 L CA -0.132 54.764 54.840 0.093 0.000 0.900 184 L CB -0.260 41.836 42.059 0.062 0.000 1.146 184 L HN 0.080 nan 8.230 nan 0.000 0.484 185 L N 1.228 122.478 121.223 0.047 0.000 2.375 185 L HA 0.376 4.681 4.340 -0.059 0.000 0.271 185 L C -1.745 175.132 176.870 0.012 0.000 1.107 185 L CA -1.628 53.224 54.840 0.021 0.000 0.806 185 L CB 0.539 42.599 42.059 0.003 0.000 1.146 185 L HN -0.037 nan 8.230 nan 0.000 0.447 186 P HA 0.194 nan 4.420 nan 0.000 0.293 186 P C -0.114 177.176 177.300 -0.017 0.000 1.304 186 P CA -0.483 62.616 63.100 -0.003 0.000 0.767 186 P CB 1.045 32.740 31.700 -0.008 0.000 1.247 187 E N -0.575 119.613 120.200 -0.020 0.000 2.028 187 E HA -0.048 4.267 4.350 -0.059 0.000 0.190 187 E C 0.930 177.506 176.600 -0.040 0.000 0.984 187 E CA 0.997 57.381 56.400 -0.027 0.000 0.800 187 E CB -0.340 29.345 29.700 -0.025 0.000 0.758 187 E HN 0.320 nan 8.360 nan 0.000 0.448 188 S N 0.025 115.692 115.700 -0.055 0.000 2.586 188 S HA 0.213 4.647 4.470 -0.059 0.000 0.274 188 S C 0.472 175.032 174.600 -0.068 0.000 1.281 188 S CA -0.512 57.645 58.200 -0.072 0.000 1.035 188 S CB 0.605 63.738 63.200 -0.112 0.000 0.962 188 S HN 0.161 nan 8.310 nan 0.000 0.512 189 L N 2.696 123.889 121.223 -0.050 0.000 2.818 189 L HA 0.311 4.615 4.340 -0.059 0.000 0.243 189 L C -0.256 176.653 176.870 0.065 0.000 1.185 189 L CA -0.312 54.519 54.840 -0.016 0.000 0.988 189 L CB -0.080 41.966 42.059 -0.023 0.000 1.292 189 L HN 0.532 nan 8.230 nan 0.000 0.519 190 D N 1.124 121.499 120.400 -0.042 0.000 2.423 190 D HA 0.256 4.861 4.640 -0.059 0.000 0.238 190 D C -0.361 175.915 176.300 -0.040 0.000 1.142 190 D CA 0.700 54.644 54.000 -0.093 0.000 0.884 190 D CB 0.689 41.245 40.800 -0.407 0.000 1.199 190 D HN 0.139 nan 8.370 nan 0.000 0.438 191 Y N -1.972 118.287 120.300 -0.068 0.000 2.705 191 Y HA 0.641 5.156 4.550 -0.059 0.000 0.332 191 Y C -1.402 174.500 175.900 0.003 0.000 1.221 191 Y CA -1.434 56.622 58.100 -0.072 0.000 1.059 191 Y CB 1.141 39.600 38.460 -0.002 0.000 1.298 191 Y HN 0.240 nan 8.280 nan 0.000 0.459 192 W N 0.370 121.898 121.300 0.379 0.000 2.719 192 W HA 0.653 5.277 4.660 -0.061 0.000 0.352 192 W C -0.862 175.871 176.519 0.356 0.000 1.085 192 W CA -0.782 56.707 57.345 0.240 0.000 1.187 192 W CB 2.297 31.888 29.460 0.217 0.000 1.417 192 W HN 0.704 nan 8.180 nan 0.000 0.557 193 T N 1.778 116.646 114.554 0.524 0.000 2.923 193 T HA 0.643 4.958 4.350 -0.059 0.000 0.311 193 T C -1.795 173.144 174.700 0.398 0.000 1.183 193 T CA -0.236 62.114 62.100 0.416 0.000 1.020 193 T CB 1.406 70.484 68.868 0.350 0.000 1.165 193 T HN 0.349 nan 8.240 nan 0.000 0.482 194 Y N 1.875 122.288 120.300 0.187 0.000 2.641 194 Y HA 0.756 5.270 4.550 -0.060 0.000 0.333 194 Y C -3.287 172.727 175.900 0.190 0.000 1.174 194 Y CA -2.347 55.843 58.100 0.149 0.000 1.057 194 Y CB 0.794 39.321 38.460 0.110 0.000 1.322 194 Y HN 0.410 nan 8.280 nan 0.000 0.457 195 P HA 0.504 nan 4.420 nan 0.000 0.287 195 P C -0.499 176.887 177.300 0.143 0.000 1.281 195 P CA 0.404 63.547 63.100 0.071 0.000 0.781 195 P CB 1.888 33.658 31.700 0.117 0.000 0.903 196 G N 1.924 110.800 108.800 0.127 0.000 3.003 196 G HA2 0.669 4.593 3.960 -0.059 0.000 0.243 196 G HA3 0.669 4.593 3.960 -0.059 0.000 0.243 196 G C -0.884 174.187 174.900 0.286 0.000 1.176 196 G CA -0.345 44.938 45.100 0.305 0.000 0.812 196 G HN 0.644 nan 8.290 nan 0.000 0.584 197 S N -1.638 114.313 115.700 0.419 0.000 2.794 197 S HA 0.723 5.157 4.470 -0.059 0.000 0.299 197 S C -0.682 174.140 174.600 0.371 0.000 1.179 197 S CA -0.780 57.586 58.200 0.277 0.000 0.838 197 S CB 0.875 64.183 63.200 0.180 0.000 1.206 197 S HN 0.591 nan 8.310 nan 0.000 0.523 198 L N 1.366 122.700 121.223 0.185 0.000 2.436 198 L HA 0.346 4.650 4.340 -0.059 0.000 0.265 198 L C 1.615 178.600 176.870 0.191 0.000 1.168 198 L CA -0.041 54.907 54.840 0.179 0.000 0.815 198 L CB 0.891 42.971 42.059 0.035 0.000 1.109 198 L HN 1.090 nan 8.230 nan 0.000 0.462 199 T N -3.637 111.064 114.554 0.246 0.000 3.122 199 T HA 0.093 4.407 4.350 -0.059 0.000 0.250 199 T C 0.448 175.214 174.700 0.110 0.000 1.067 199 T CA 0.107 62.325 62.100 0.196 0.000 0.966 199 T CB -0.313 68.679 68.868 0.206 0.000 1.002 199 T HN 0.742 nan 8.240 nan 0.000 0.542 200 T N -1.394 113.063 114.554 -0.161 0.000 2.896 200 T HA 0.642 4.956 4.350 -0.059 0.000 0.297 200 T C -3.425 170.626 174.700 -1.081 0.000 1.108 200 T CA -2.321 59.315 62.100 -0.774 0.000 1.004 200 T CB 1.727 70.244 68.868 -0.585 0.000 1.159 200 T HN -0.237 nan 8.240 nan 0.000 0.499 201 P HA 0.170 nan 4.420 nan 0.000 0.266 201 P C -1.977 174.693 177.300 -1.050 0.000 1.193 201 P CA -0.882 61.111 63.100 -1.845 0.000 0.770 201 P CB -0.079 29.952 31.700 -2.782 0.000 0.836 202 P HA 0.065 nan 4.420 nan 0.000 0.242 202 P C 0.068 177.110 177.300 -0.431 0.000 1.197 202 P CA 0.357 63.064 63.100 -0.655 0.000 0.765 202 P CB -0.186 31.403 31.700 -0.185 0.000 0.936 203 L N -3.295 117.687 121.223 -0.401 0.000 3.843 203 L HA -0.211 4.094 4.340 -0.059 0.000 0.411 203 L C -0.102 176.731 176.870 -0.061 0.000 1.205 203 L CA -0.051 54.675 54.840 -0.190 0.000 0.945 203 L CB -2.380 39.590 42.059 -0.150 0.000 1.929 203 L HN 0.102 nan 8.230 nan 0.000 0.934 204 L N 0.924 122.110 121.223 -0.063 0.000 2.499 204 L HA 0.025 4.329 4.340 -0.059 0.000 0.273 204 L C 1.220 178.094 176.870 0.007 0.000 1.195 204 L CA 0.449 55.273 54.840 -0.027 0.000 0.882 204 L CB 0.202 42.232 42.059 -0.049 0.000 1.133 204 L HN 0.182 nan 8.230 nan 0.000 0.483 205 E N 2.992 123.202 120.200 0.018 0.000 1.964 205 E HA 0.128 4.442 4.350 -0.059 0.000 0.264 205 E C -0.206 176.402 176.600 0.014 0.000 1.120 205 E CA -0.247 56.178 56.400 0.041 0.000 1.061 205 E CB 0.192 29.924 29.700 0.053 0.000 1.190 205 E HN 0.637 nan 8.360 nan 0.000 0.459 206 C N 1.243 120.540 119.300 -0.005 0.000 3.657 206 C HA 0.196 4.621 4.460 -0.059 0.000 0.291 206 C C 0.494 175.462 174.990 -0.037 0.000 1.572 206 C CA -0.516 58.483 59.018 -0.031 0.000 1.818 206 C CB -0.268 27.426 27.740 -0.078 0.000 2.903 206 C HN 0.299 nan 8.230 nan 0.000 0.632 207 V N 1.435 121.314 119.914 -0.058 0.000 2.472 207 V HA 0.442 4.526 4.120 -0.059 0.000 0.290 207 V C 0.159 176.127 176.094 -0.210 0.000 1.037 207 V CA 0.272 62.453 62.300 -0.199 0.000 0.908 207 V CB 1.587 33.151 31.823 -0.432 0.000 0.985 207 V HN 0.312 nan 8.190 nan 0.000 0.454 208 T N 4.371 118.758 114.554 -0.277 0.000 2.753 208 T HA 0.346 4.660 4.350 -0.059 0.000 0.297 208 T C -0.668 173.822 174.700 -0.351 0.000 0.981 208 T CA -0.055 61.906 62.100 -0.233 0.000 0.956 208 T CB 0.163 68.910 68.868 -0.201 0.000 0.936 208 T HN 0.588 nan 8.240 nan 0.000 0.463 209 W N 3.990 125.062 121.300 -0.380 0.000 2.351 209 W HA 0.569 5.192 4.660 -0.063 0.000 0.311 209 W C -0.037 176.345 176.519 -0.229 0.000 1.168 209 W CA -0.788 56.333 57.345 -0.374 0.000 1.200 209 W CB 0.603 29.664 29.460 -0.665 0.000 1.221 209 W HN 0.451 nan 8.180 nan 0.000 0.519 210 I N 5.009 125.627 120.570 0.081 0.000 2.464 210 I HA 0.184 4.319 4.170 -0.059 0.000 0.277 210 I C -0.649 175.547 176.117 0.132 0.000 1.040 210 I CA -0.862 60.459 61.300 0.035 0.000 1.153 210 I CB 0.599 38.451 38.000 -0.247 0.000 1.274 210 I HN -0.069 nan 8.210 nan 0.000 0.469 211 V N 6.678 126.748 119.914 0.261 0.000 2.432 211 V HA 0.331 4.415 4.120 -0.059 0.000 0.275 211 V C 0.473 176.744 176.094 0.295 0.000 1.043 211 V CA -0.540 61.893 62.300 0.221 0.000 0.925 211 V CB 1.569 33.545 31.823 0.256 0.000 0.985 211 V HN 0.491 nan 8.190 nan 0.000 0.466 212 L N 4.488 125.777 121.223 0.110 0.000 2.380 212 L HA 0.287 4.591 4.340 -0.059 0.000 0.273 212 L C 1.610 178.530 176.870 0.085 0.000 1.138 212 L CA -0.082 54.796 54.840 0.062 0.000 0.832 212 L CB 0.682 42.736 42.059 -0.008 0.000 1.124 212 L HN 0.727 nan 8.230 nan 0.000 0.454 213 K N 2.272 122.552 120.400 -0.201 0.000 2.057 213 K HA -0.074 4.210 4.320 -0.059 0.000 0.206 213 K C 0.677 177.246 176.600 -0.052 0.000 1.050 213 K CA 0.983 57.040 56.287 -0.384 0.000 0.935 213 K CB 0.254 32.199 32.500 -0.924 0.000 0.715 213 K HN 0.594 nan 8.250 nan 0.000 0.439 214 E N 2.367 122.517 120.200 -0.083 0.000 2.167 214 E HA 0.164 4.478 4.350 -0.059 0.000 0.284 214 E C -2.376 174.242 176.600 0.030 0.000 1.016 214 E CA -2.629 53.756 56.400 -0.025 0.000 0.817 214 E CB 1.093 30.753 29.700 -0.067 0.000 1.080 214 E HN 0.174 nan 8.360 nan 0.000 0.397 215 P HA 0.182 nan 4.420 nan 0.000 0.276 215 P C -0.206 177.118 177.300 0.040 0.000 1.252 215 P CA -0.322 62.791 63.100 0.022 0.000 0.802 215 P CB 0.873 32.513 31.700 -0.100 0.000 1.035 216 I N -2.695 117.909 120.570 0.057 0.000 2.577 216 I HA 0.505 4.640 4.170 -0.059 0.000 0.305 216 I C -0.129 176.040 176.117 0.087 0.000 0.986 216 I CA -0.793 60.549 61.300 0.070 0.000 1.189 216 I CB 1.708 39.758 38.000 0.083 0.000 1.355 216 I HN 0.059 nan 8.210 nan 0.000 0.476 217 S N 3.221 118.965 115.700 0.073 0.000 2.525 217 S HA 0.635 5.070 4.470 -0.059 0.000 0.278 217 S C -0.371 174.264 174.600 0.058 0.000 1.234 217 S CA -0.489 57.751 58.200 0.068 0.000 1.058 217 S CB 1.381 64.612 63.200 0.051 0.000 0.983 217 S HN 0.450 nan 8.310 nan 0.000 0.495 218 V N 3.259 123.199 119.914 0.043 0.000 2.733 218 V HA 0.394 4.478 4.120 -0.059 0.000 0.306 218 V C 0.055 176.132 176.094 -0.028 0.000 1.084 218 V CA -0.973 61.327 62.300 0.001 0.000 0.905 218 V CB 2.242 34.055 31.823 -0.017 0.000 1.010 218 V HN 0.996 nan 8.190 nan 0.000 0.424 219 S N 2.565 118.237 115.700 -0.047 0.000 2.584 219 S HA 0.108 4.542 4.470 -0.059 0.000 0.270 219 S C 1.445 175.996 174.600 -0.082 0.000 1.346 219 S CA 0.204 58.374 58.200 -0.050 0.000 1.018 219 S CB 1.149 64.322 63.200 -0.045 0.000 0.899 219 S HN 1.217 nan 8.310 nan 0.000 0.542 220 S N 0.609 116.273 115.700 -0.060 0.000 2.423 220 S HA -0.102 4.332 4.470 -0.059 0.000 0.231 220 S C 1.207 175.748 174.600 -0.098 0.000 1.014 220 S CA 0.851 59.009 58.200 -0.070 0.000 0.965 220 S CB -0.646 62.533 63.200 -0.036 0.000 0.785 220 S HN 0.777 nan 8.310 nan 0.000 0.495 221 E N 1.830 121.977 120.200 -0.089 0.000 2.107 221 E HA -0.041 4.273 4.350 -0.059 0.000 0.191 221 E C 2.325 178.836 176.600 -0.149 0.000 0.982 221 E CA 1.188 57.532 56.400 -0.094 0.000 0.809 221 E CB -0.375 29.285 29.700 -0.066 0.000 0.756 221 E HN 0.679 nan 8.360 nan 0.000 0.459 222 Q N 0.065 119.755 119.800 -0.184 0.000 2.020 222 Q HA -0.109 4.196 4.340 -0.059 0.000 0.202 222 Q C 2.258 177.940 176.000 -0.530 0.000 0.982 222 Q CA 1.510 57.141 55.803 -0.287 0.000 0.838 222 Q CB -0.119 28.466 28.738 -0.255 0.000 0.899 222 Q HN 0.170 nan 8.270 nan 0.000 0.423 223 V N 1.306 120.902 119.914 -0.531 0.000 2.427 223 V HA -0.245 3.839 4.120 -0.059 0.000 0.248 223 V C 2.216 178.070 176.094 -0.399 0.000 1.051 223 V CA 1.255 63.150 62.300 -0.676 0.000 1.048 223 V CB -0.497 31.118 31.823 -0.347 0.000 0.666 223 V HN 0.372 nan 8.190 nan 0.000 0.456 224 L N -0.304 120.781 121.223 -0.230 0.000 2.043 224 L HA -0.256 4.048 4.340 -0.059 0.000 0.212 224 L C 2.661 179.459 176.870 -0.119 0.000 1.075 224 L CA 1.826 56.591 54.840 -0.124 0.000 0.752 224 L CB -0.338 41.669 42.059 -0.087 0.000 0.891 224 L HN 0.296 nan 8.230 nan 0.000 0.432 225 K N -1.097 119.209 120.400 -0.157 0.000 2.211 225 K HA -0.153 4.131 4.320 -0.059 0.000 0.203 225 K C 1.973 178.525 176.600 -0.080 0.000 1.050 225 K CA 0.903 57.122 56.287 -0.114 0.000 0.945 225 K CB -0.063 32.365 32.500 -0.120 0.000 0.732 225 K HN 0.193 nan 8.250 nan 0.000 0.451 226 F N 1.503 121.194 119.950 -0.432 0.000 2.146 226 F HA -0.095 4.404 4.527 -0.048 0.000 0.298 226 F C 2.028 177.526 175.800 -0.503 0.000 1.096 226 F CA 1.133 58.691 58.000 -0.737 0.000 1.275 226 F CB -0.576 37.631 39.000 -1.322 0.000 1.008 226 F HN -0.051 nan 8.300 nan 0.000 0.480 227 R N 0.096 120.551 120.500 -0.074 0.000 2.328 227 R HA -0.079 4.225 4.340 -0.059 0.000 0.207 227 R C 1.606 177.948 176.300 0.070 0.000 1.056 227 R CA 0.580 56.749 56.100 0.114 0.000 1.016 227 R CB -0.225 30.149 30.300 0.122 0.000 0.872 227 R HN 0.243 nan 8.270 nan 0.000 0.471 228 K N 0.386 120.789 120.400 0.004 0.000 2.404 228 K HA 0.136 4.421 4.320 -0.059 0.000 0.194 228 K C 0.329 176.917 176.600 -0.020 0.000 1.023 228 K CA 0.071 56.352 56.287 -0.010 0.000 1.094 228 K CB 0.297 32.778 32.500 -0.033 0.000 0.841 228 K HN 0.108 nan 8.250 nan 0.000 0.523 229 L N 1.340 122.555 121.223 -0.014 0.000 2.466 229 L HA 0.084 4.389 4.340 -0.059 0.000 0.257 229 L C 0.168 177.018 176.870 -0.034 0.000 1.189 229 L CA -0.371 54.457 54.840 -0.021 0.000 0.813 229 L CB 0.264 42.341 42.059 0.030 0.000 1.118 229 L HN 0.032 nan 8.230 nan 0.000 0.471 230 N N -0.329 118.351 118.700 -0.034 0.000 2.314 230 N HA 0.279 4.983 4.740 -0.059 0.000 0.304 230 N C 0.194 175.712 175.510 0.013 0.000 1.073 230 N CA -0.508 52.530 53.050 -0.020 0.000 0.822 230 N CB 1.606 40.102 38.487 0.016 0.000 1.280 230 N HN 0.326 nan 8.380 nan 0.000 0.489 231 F N 0.278 120.246 119.950 0.030 0.000 2.234 231 F HA 0.027 4.497 4.527 -0.096 0.000 0.296 231 F C 1.507 177.274 175.800 -0.055 0.000 1.089 231 F CA 0.379 58.370 58.000 -0.016 0.000 1.343 231 F CB -0.171 38.829 39.000 0.001 0.000 1.040 231 F HN 0.461 nan 8.300 nan 0.000 0.498 232 N N 0.652 119.454 118.700 0.171 0.000 2.424 232 N HA 0.212 4.916 4.740 -0.059 0.000 0.257 232 N C 0.388 175.912 175.510 0.024 0.000 1.250 232 N CA 0.272 53.362 53.050 0.066 0.000 0.946 232 N CB 0.926 39.449 38.487 0.060 0.000 1.175 232 N HN 0.102 nan 8.380 nan 0.000 0.477 233 G N -0.616 108.181 108.800 -0.004 0.000 2.522 233 G HA2 0.130 4.055 3.960 -0.059 0.000 0.304 233 G HA3 0.130 4.055 3.960 -0.059 0.000 0.304 233 G C -0.465 174.429 174.900 -0.010 0.000 1.210 233 G CA -0.607 44.483 45.100 -0.016 0.000 0.960 233 G HN 0.731 nan 8.290 nan 0.000 0.497 234 E N -0.716 119.476 120.200 -0.014 0.000 2.452 234 E HA 0.291 4.605 4.350 -0.059 0.000 0.261 234 E C 1.404 177.999 176.600 -0.009 0.000 0.987 234 E CA 1.194 57.588 56.400 -0.011 0.000 0.926 234 E CB 0.155 29.846 29.700 -0.015 0.000 0.934 234 E HN 0.980 nan 8.360 nan 0.000 0.452 235 G N 3.587 112.384 108.800 -0.005 0.000 2.253 235 G HA2 -0.293 3.631 3.960 -0.059 0.000 0.251 235 G HA3 -0.293 3.631 3.960 -0.059 0.000 0.251 235 G C 0.108 175.009 174.900 0.000 0.000 0.998 235 G CA 0.485 45.584 45.100 -0.003 0.000 0.621 235 G HN 0.596 nan 8.290 nan 0.000 0.524 236 E N 0.978 121.179 120.200 0.002 0.000 2.280 236 E HA 0.486 4.801 4.350 -0.059 0.000 0.261 236 E C -2.375 174.235 176.600 0.016 0.000 1.088 236 E CA -1.966 54.438 56.400 0.007 0.000 0.915 236 E CB 0.695 30.396 29.700 0.002 0.000 1.141 236 E HN 0.122 nan 8.360 nan 0.000 0.433 237 P HA -0.035 nan 4.420 nan 0.000 0.268 237 P C -0.870 176.456 177.300 0.042 0.000 1.205 237 P CA 0.201 63.319 63.100 0.030 0.000 0.771 237 P CB 0.411 32.131 31.700 0.033 0.000 0.858 238 E N 2.058 122.284 120.200 0.044 0.000 2.290 238 E HA 0.081 4.396 4.350 -0.059 0.000 0.277 238 E C -0.647 176.001 176.600 0.080 0.000 1.035 238 E CA -0.192 56.240 56.400 0.055 0.000 0.873 238 E CB 0.380 30.104 29.700 0.041 0.000 1.029 238 E HN 0.260 nan 8.360 nan 0.000 0.419 239 E N 4.580 124.849 120.200 0.115 0.000 2.279 239 E HA 0.197 4.511 4.350 -0.059 0.000 0.252 239 E C -1.413 175.296 176.600 0.181 0.000 0.894 239 E CA -0.772 55.734 56.400 0.177 0.000 0.785 239 E CB 0.585 30.426 29.700 0.236 0.000 1.237 239 E HN 0.411 nan 8.360 nan 0.000 0.418 240 L N 3.624 124.918 121.223 0.118 0.000 2.540 240 L HA 0.082 4.386 4.340 -0.059 0.000 0.276 240 L C 0.522 177.303 176.870 -0.148 0.000 1.212 240 L CA 0.994 55.853 54.840 0.030 0.000 0.893 240 L CB 0.111 42.210 42.059 0.067 0.000 1.138 240 L HN 0.801 nan 8.230 nan 0.000 0.491 241 M N 6.185 125.551 119.600 -0.389 0.000 2.557 241 M HA 0.388 4.832 4.480 -0.059 0.000 0.328 241 M C -0.653 175.494 176.300 -0.255 0.000 1.423 241 M CA -0.240 54.458 55.300 -1.003 0.000 1.418 241 M CB -0.144 32.056 32.600 -0.667 0.000 1.381 241 M HN 0.445 nan 8.290 nan 0.000 0.467 242 V N 1.021 120.817 119.914 -0.198 0.000 3.159 242 V HA 0.573 4.657 4.120 -0.059 0.000 0.308 242 V C -0.419 175.686 176.094 0.018 0.000 1.190 242 V CA -0.892 61.453 62.300 0.075 0.000 1.037 242 V CB 1.966 33.934 31.823 0.242 0.000 1.060 242 V HN 0.739 nan 8.190 nan 0.000 0.437 243 D N 2.167 122.600 120.400 0.056 0.000 2.689 243 D HA -0.153 4.452 4.640 -0.059 0.000 0.237 243 D C 0.153 176.244 176.300 -0.349 0.000 1.148 243 D CA 1.384 55.431 54.000 0.078 0.000 0.656 243 D CB -0.970 39.883 40.800 0.088 0.000 1.050 243 D HN 1.059 nan 8.370 nan 0.000 0.426 244 N N 0.499 118.910 118.700 -0.482 0.000 3.250 244 N HA 0.097 4.801 4.740 -0.059 0.000 0.307 244 N C -0.102 175.035 175.510 -0.621 0.000 1.355 244 N CA -0.558 51.790 53.050 -1.170 0.000 1.192 244 N CB -0.426 37.566 38.487 -0.826 0.000 1.478 244 N HN 0.441 nan 8.380 nan 0.000 0.543 245 W N -0.557 120.564 121.300 -0.298 0.000 2.844 245 W HA 0.545 5.169 4.660 -0.060 0.000 0.340 245 W C -0.624 176.009 176.519 0.189 0.000 1.093 245 W CA -1.062 56.310 57.345 0.045 0.000 1.212 245 W CB 0.817 30.293 29.460 0.026 0.000 1.422 245 W HN -0.095 nan 8.180 nan 0.000 0.515 246 R N 3.704 124.439 120.500 0.392 0.000 2.428 246 R HA 0.422 4.727 4.340 -0.059 0.000 0.294 246 R C -2.092 174.353 176.300 0.242 0.000 1.000 246 R CA -1.524 54.686 56.100 0.183 0.000 0.960 246 R CB 1.497 31.909 30.300 0.186 0.000 1.076 246 R HN 0.172 nan 8.270 nan 0.000 0.475 247 P HA 0.037 nan 4.420 nan 0.000 0.272 247 P C -0.960 176.381 177.300 0.067 0.000 1.223 247 P CA -0.219 62.984 63.100 0.172 0.000 0.784 247 P CB 0.755 32.483 31.700 0.046 0.000 0.923 248 A N 2.926 125.775 122.820 0.047 0.000 2.511 248 A HA 0.099 4.383 4.320 -0.059 0.000 0.242 248 A C 0.598 178.162 177.584 -0.034 0.000 1.069 248 A CA 0.076 52.097 52.037 -0.026 0.000 0.763 248 A CB -0.367 18.610 19.000 -0.038 0.000 1.001 248 A HN 0.459 nan 8.150 nan 0.000 0.498 249 Q N 1.724 121.496 119.800 -0.047 0.000 2.193 249 Q HA 0.473 4.777 4.340 -0.059 0.000 0.246 249 Q C -2.317 173.657 176.000 -0.043 0.000 0.959 249 Q CA -1.934 53.849 55.803 -0.034 0.000 0.904 249 Q CB 0.480 29.212 28.738 -0.009 0.000 1.238 249 Q HN 0.640 nan 8.270 nan 0.000 0.469 250 P HA 0.037 nan 4.420 nan 0.000 0.276 250 P C 0.453 177.733 177.300 -0.033 0.000 1.230 250 P CA -0.235 62.844 63.100 -0.035 0.000 0.776 250 P CB 0.861 32.546 31.700 -0.025 0.000 0.888 251 L N 2.947 124.139 121.223 -0.052 0.000 2.201 251 L HA -0.126 4.178 4.340 -0.059 0.000 0.212 251 L C 1.217 178.078 176.870 -0.014 0.000 1.105 251 L CA 1.546 56.352 54.840 -0.057 0.000 0.775 251 L CB -0.717 41.290 42.059 -0.087 0.000 0.913 251 L HN 0.442 nan 8.230 nan 0.000 0.440 252 K N -0.915 119.479 120.400 -0.010 0.000 1.882 252 K HA -0.325 3.960 4.320 -0.059 0.000 0.199 252 K C 0.319 176.924 176.600 0.008 0.000 1.562 252 K CA 1.695 57.985 56.287 0.004 0.000 0.515 252 K CB -1.536 30.975 32.500 0.019 0.000 0.682 252 K HN 0.248 nan 8.250 nan 0.000 0.843 253 N N 2.626 121.338 118.700 0.020 0.000 3.322 253 N HA 0.187 4.891 4.740 -0.059 0.000 0.290 253 N C -0.801 174.731 175.510 0.035 0.000 1.297 253 N CA 0.146 53.210 53.050 0.023 0.000 1.167 253 N CB 0.202 38.703 38.487 0.023 0.000 1.434 253 N HN 0.177 nan 8.380 nan 0.000 0.526 254 R N 0.019 120.539 120.500 0.033 0.000 2.808 254 R HA 0.432 4.736 4.340 -0.059 0.000 0.272 254 R C -0.946 175.376 176.300 0.037 0.000 0.995 254 R CA -0.789 55.344 56.100 0.054 0.000 0.917 254 R CB 2.246 32.598 30.300 0.086 0.000 1.217 254 R HN 0.219 nan 8.270 nan 0.000 0.471 255 Q N 1.735 121.571 119.800 0.060 0.000 2.356 255 Q HA 0.452 4.756 4.340 -0.059 0.000 0.270 255 Q C -1.310 174.737 176.000 0.078 0.000 1.058 255 Q CA -0.622 55.209 55.803 0.045 0.000 0.802 255 Q CB 1.859 30.621 28.738 0.040 0.000 1.303 255 Q HN 0.530 nan 8.270 nan 0.000 0.444 256 I N 4.453 125.051 120.570 0.048 0.000 2.304 256 I HA 0.292 4.426 4.170 -0.059 0.000 0.291 256 I C -0.187 175.990 176.117 0.100 0.000 1.018 256 I CA -0.633 60.722 61.300 0.091 0.000 1.260 256 I CB 0.765 38.759 38.000 -0.011 0.000 1.390 256 I HN 0.321 nan 8.210 nan 0.000 0.475 257 K N 5.507 125.983 120.400 0.127 0.000 2.130 257 K HA 0.734 5.018 4.320 -0.059 0.000 0.268 257 K C -0.451 176.173 176.600 0.041 0.000 0.983 257 K CA -0.557 55.758 56.287 0.047 0.000 0.893 257 K CB 2.219 34.725 32.500 0.010 0.000 1.066 257 K HN 0.619 nan 8.250 nan 0.000 0.450 258 A N 0.884 123.628 122.820 -0.126 0.000 2.324 258 A HA 0.316 4.601 4.320 -0.059 0.000 0.330 258 A C 0.675 177.910 177.584 -0.582 0.000 1.165 258 A CA -0.586 51.219 52.037 -0.386 0.000 0.813 258 A CB 0.749 19.351 19.000 -0.664 0.000 1.197 258 A HN 0.725 nan 8.150 nan 0.000 0.484 259 S N 0.526 115.813 115.700 -0.688 0.000 2.634 259 S HA 0.435 4.870 4.470 -0.059 0.000 0.221 259 S C -0.049 174.407 174.600 -0.240 0.000 0.952 259 S CA -0.100 57.729 58.200 -0.618 0.000 0.930 259 S CB -0.957 61.607 63.200 -1.060 0.000 0.780 259 S HN 1.146 nan 8.310 nan 0.000 0.498 260 F N -0.980 118.889 119.950 -0.135 0.000 2.643 260 F HA 0.829 5.320 4.527 -0.060 0.000 0.314 260 F C -0.748 175.224 175.800 0.288 0.000 1.096 260 F CA -1.424 56.630 58.000 0.091 0.000 0.953 260 F CB 1.154 40.091 39.000 -0.106 0.000 1.345 260 F HN -0.051 nan 8.300 nan 0.000 0.468 261 K N 0.000 120.528 120.400 0.213 0.000 2.780 261 K HA 0.000 4.284 4.320 -0.059 0.000 0.191 261 K CA 0.000 56.240 56.287 -0.077 0.000 0.838 261 K CB 0.000 32.195 32.500 -0.508 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543