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 1rzd_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDFG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASFK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.397 175.328 0.115 0.000 0.993 3 H CA 0.000 56.053 56.048 0.008 0.000 1.023 3 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 4 H N 1.668 120.508 119.070 -0.383 0.000 2.615 4 H HA 0.124 4.650 4.556 -0.050 0.000 0.363 4 H C 0.013 175.279 175.328 -0.103 0.000 1.148 4 H CA 0.091 56.004 56.048 -0.225 0.000 1.401 4 H CB 0.073 29.707 29.762 -0.213 0.000 1.461 4 H HN 0.482 nan 8.280 nan 0.000 0.588 5 W N 2.548 123.786 121.300 -0.103 0.000 2.123 5 W HA 0.443 5.096 4.660 -0.013 0.000 0.351 5 W C -0.302 176.108 176.519 -0.181 0.000 1.292 5 W CA -0.045 57.182 57.345 -0.196 0.000 1.263 5 W CB -0.204 28.855 29.460 -0.669 0.000 1.165 5 W HN 0.650 nan 8.180 nan 0.000 0.590 6 G N 1.257 110.116 108.800 0.099 0.000 2.510 6 G HA2 0.331 4.262 3.960 -0.049 0.000 0.277 6 G HA3 0.331 4.262 3.960 -0.049 0.000 0.277 6 G C -1.859 172.943 174.900 -0.162 0.000 1.223 6 G CA -0.742 44.202 45.100 -0.259 0.000 0.887 6 G HN 0.469 nan 8.290 nan 0.000 0.485 7 Y N 0.956 121.206 120.300 -0.083 0.000 2.682 7 Y HA 0.484 4.997 4.550 -0.062 0.000 0.251 7 Y C 1.482 177.315 175.900 -0.111 0.000 1.172 7 Y CA -0.118 57.957 58.100 -0.042 0.000 1.186 7 Y CB 1.017 39.451 38.460 -0.043 0.000 1.216 7 Y HN 0.673 nan 8.280 nan 0.000 0.540 8 G N 0.109 108.898 108.800 -0.019 0.000 2.543 8 G HA2 0.155 4.086 3.960 -0.049 0.000 0.290 8 G HA3 0.155 4.086 3.960 -0.049 0.000 0.290 8 G C 0.822 175.695 174.900 -0.045 0.000 1.310 8 G CA -0.351 44.736 45.100 -0.022 0.000 1.025 8 G HN 0.122 nan 8.290 nan 0.000 0.502 9 K N -1.049 119.293 120.400 -0.097 0.000 2.097 9 K HA -0.066 4.225 4.320 -0.049 0.000 0.205 9 K C 1.902 178.296 176.600 -0.343 0.000 1.050 9 K CA 1.707 57.856 56.287 -0.230 0.000 0.938 9 K CB -0.352 31.939 32.500 -0.348 0.000 0.718 9 K HN 0.634 nan 8.250 nan 0.000 0.442 10 H N -1.117 117.910 119.070 -0.071 0.000 2.563 10 H HA 0.161 4.686 4.556 -0.051 0.000 0.264 10 H C 0.147 175.147 175.328 -0.547 0.000 0.957 10 H CA 0.780 56.672 56.048 -0.261 0.000 1.173 10 H CB 0.252 29.935 29.762 -0.132 0.000 1.420 10 H HN 0.392 nan 8.280 nan 0.000 0.551 11 N N -0.514 118.070 118.700 -0.192 0.000 2.232 11 N HA 0.098 4.809 4.740 -0.049 0.000 0.240 11 N C 0.580 176.214 175.510 0.206 0.000 1.307 11 N CA 0.145 53.183 53.050 -0.021 0.000 0.859 11 N CB -0.076 38.452 38.487 0.069 0.000 1.260 11 N HN 0.142 nan 8.380 nan 0.000 0.501 12 G N 1.237 110.103 108.800 0.110 0.000 2.653 12 G HA2 0.302 4.233 3.960 -0.049 0.000 0.265 12 G HA3 0.302 4.233 3.960 -0.049 0.000 0.265 12 G C -1.470 173.126 174.900 -0.507 0.000 1.237 12 G CA -1.072 43.999 45.100 -0.048 0.000 0.946 12 G HN -0.062 nan 8.290 nan 0.000 0.522 13 P HA -0.105 nan 4.420 nan 0.000 0.217 13 P C 1.511 178.314 177.300 -0.828 0.000 1.148 13 P CA 0.997 63.066 63.100 -1.719 0.000 0.828 13 P CB 0.245 31.221 31.700 -1.206 0.000 0.783 14 E N -1.719 118.234 120.200 -0.413 0.000 2.409 14 E HA -0.147 4.174 4.350 -0.049 0.000 0.198 14 E C 1.560 178.088 176.600 -0.119 0.000 1.024 14 E CA 0.904 57.162 56.400 -0.236 0.000 0.861 14 E CB -0.640 28.908 29.700 -0.253 0.000 0.788 14 E HN 0.542 nan 8.360 nan 0.000 0.521 15 H N -2.192 116.868 119.070 -0.016 0.000 2.648 15 H HA 0.015 4.543 4.556 -0.047 0.000 0.265 15 H C 1.188 176.629 175.328 0.188 0.000 0.961 15 H CA -0.064 56.047 56.048 0.105 0.000 1.185 15 H CB 0.209 30.043 29.762 0.119 0.000 1.449 15 H HN 0.204 nan 8.280 nan 0.000 0.523 16 W N 1.853 123.268 121.300 0.192 0.000 2.350 16 W HA -0.153 4.479 4.660 -0.047 0.000 0.289 16 W C 2.407 179.018 176.519 0.153 0.000 1.215 16 W CA 1.402 58.849 57.345 0.171 0.000 1.236 16 W CB -1.232 28.270 29.460 0.069 0.000 1.130 16 W HN 0.577 nan 8.180 nan 0.000 0.541 17 H N -0.739 118.514 119.070 0.306 0.000 2.457 17 H HA -0.071 4.456 4.556 -0.048 0.000 0.297 17 H C 1.857 177.259 175.328 0.123 0.000 1.092 17 H CA 1.917 58.075 56.048 0.184 0.000 1.309 17 H CB -0.668 29.154 29.762 0.100 0.000 1.382 17 H HN 0.035 nan 8.280 nan 0.000 0.535 18 K N 0.049 120.141 120.400 -0.513 0.000 2.097 18 K HA -0.116 4.175 4.320 -0.049 0.000 0.206 18 K C 1.207 177.697 176.600 -0.182 0.000 1.049 18 K CA 1.532 57.626 56.287 -0.322 0.000 0.933 18 K CB 0.121 32.456 32.500 -0.276 0.000 0.717 18 K HN 0.456 nan 8.250 nan 0.000 0.442 19 D N -0.882 119.401 120.400 -0.194 0.000 2.338 19 D HA 0.029 4.640 4.640 -0.049 0.000 0.208 19 D C -0.256 175.541 176.300 -0.837 0.000 0.997 19 D CA 0.704 54.399 54.000 -0.507 0.000 0.880 19 D CB 0.460 40.915 40.800 -0.575 0.000 0.980 19 D HN 0.025 nan 8.370 nan 0.000 0.509 20 F N 0.112 120.074 119.950 0.020 0.000 2.686 20 F HA 0.307 4.804 4.527 -0.050 0.000 0.365 20 F C -1.897 173.934 175.800 0.052 0.000 1.196 20 F CA -1.999 56.001 58.000 0.001 0.000 1.198 20 F CB 1.887 40.841 39.000 -0.078 0.000 1.454 20 F HN -0.246 nan 8.300 nan 0.000 0.539 21 P HA -0.169 nan 4.420 nan 0.000 0.221 21 P C 2.006 179.389 177.300 0.139 0.000 1.145 21 P CA 1.208 64.389 63.100 0.134 0.000 0.795 21 P CB 0.401 32.145 31.700 0.074 0.000 0.775 22 I N -0.976 119.678 120.570 0.140 0.000 2.850 22 I HA -0.210 3.930 4.170 -0.049 0.000 0.266 22 I C 1.776 177.966 176.117 0.122 0.000 1.257 22 I CA 0.542 61.908 61.300 0.110 0.000 1.465 22 I CB -0.172 37.881 38.000 0.088 0.000 1.091 22 I HN -0.079 nan 8.210 nan 0.000 0.467 23 A N 0.283 123.207 122.820 0.173 0.000 2.084 23 A HA -0.213 4.078 4.320 -0.049 0.000 0.221 23 A C 1.981 179.636 177.584 0.119 0.000 1.161 23 A CA 1.421 53.567 52.037 0.182 0.000 0.653 23 A CB -0.286 18.885 19.000 0.285 0.000 0.802 23 A HN 0.434 nan 8.150 nan 0.000 0.457 24 K N -0.215 120.243 120.400 0.097 0.000 2.593 24 K HA 0.227 4.518 4.320 -0.049 0.000 0.208 24 K C 0.831 177.458 176.600 0.044 0.000 1.051 24 K CA 0.075 56.389 56.287 0.045 0.000 1.111 24 K CB 0.549 33.061 32.500 0.019 0.000 0.849 24 K HN 0.403 nan 8.250 nan 0.000 0.479 25 G N 0.739 109.574 108.800 0.059 0.000 2.683 25 G HA2 -0.043 3.888 3.960 -0.049 0.000 0.260 25 G HA3 -0.043 3.888 3.960 -0.049 0.000 0.260 25 G C 0.575 175.505 174.900 0.050 0.000 1.238 25 G CA -0.296 44.837 45.100 0.054 0.000 0.934 25 G HN 0.126 nan 8.290 nan 0.000 0.534 26 E N -0.654 119.577 120.200 0.051 0.000 2.442 26 E HA -0.020 4.301 4.350 -0.049 0.000 0.195 26 E C 1.430 178.074 176.600 0.074 0.000 1.030 26 E CA 0.323 56.754 56.400 0.052 0.000 0.869 26 E CB 0.294 30.022 29.700 0.047 0.000 0.857 26 E HN 0.658 nan 8.360 nan 0.000 0.505 27 R N 0.356 120.909 120.500 0.090 0.000 2.718 27 R HA 0.243 4.553 4.340 -0.049 0.000 0.307 27 R C -0.137 176.257 176.300 0.158 0.000 1.244 27 R CA -0.407 55.772 56.100 0.132 0.000 1.348 27 R CB 0.319 30.697 30.300 0.130 0.000 1.304 27 R HN -0.249 nan 8.270 nan 0.000 0.663 28 Q N 0.808 120.688 119.800 0.134 0.000 2.260 28 Q HA 0.403 4.713 4.340 -0.049 0.000 0.242 28 Q C -0.487 175.604 176.000 0.151 0.000 0.932 28 Q CA -0.139 55.743 55.803 0.132 0.000 0.891 28 Q CB 2.113 30.904 28.738 0.089 0.000 1.222 28 Q HN 0.360 nan 8.270 nan 0.000 0.453 29 S N 1.953 117.738 115.700 0.141 0.000 2.634 29 S HA 0.666 5.107 4.470 -0.049 0.000 0.296 29 S C -2.371 172.204 174.600 -0.043 0.000 1.104 29 S CA -1.117 57.115 58.200 0.054 0.000 0.920 29 S CB 2.132 65.366 63.200 0.057 0.000 1.111 29 S HN 0.456 nan 8.310 nan 0.000 0.493 30 P HA 0.477 nan 4.420 nan 0.000 0.282 30 P C -0.944 176.183 177.300 -0.289 0.000 1.287 30 P CA -0.419 62.355 63.100 -0.544 0.000 0.792 30 P CB 0.644 31.838 31.700 -0.843 0.000 1.163 31 V N -3.856 115.885 119.914 -0.289 0.000 3.102 31 V HA 0.570 4.660 4.120 -0.049 0.000 0.312 31 V C -0.761 175.249 176.094 -0.140 0.000 1.135 31 V CA -1.076 61.096 62.300 -0.214 0.000 1.022 31 V CB 1.490 33.099 31.823 -0.357 0.000 1.056 31 V HN 0.437 nan 8.190 nan 0.000 0.436 32 D N 1.041 121.357 120.400 -0.140 0.000 2.264 32 D HA 0.437 5.048 4.640 -0.049 0.000 0.250 32 D C -0.379 175.812 176.300 -0.182 0.000 1.113 32 D CA -0.147 53.782 54.000 -0.119 0.000 0.871 32 D CB 0.905 41.645 40.800 -0.100 0.000 1.167 32 D HN 0.643 nan 8.370 nan 0.000 0.447 33 I N 3.401 123.836 120.570 -0.224 0.000 2.291 33 I HA 0.125 4.266 4.170 -0.049 0.000 0.292 33 I C -0.049 175.869 176.117 -0.331 0.000 1.064 33 I CA -0.573 60.496 61.300 -0.386 0.000 1.269 33 I CB 0.933 38.519 38.000 -0.690 0.000 1.418 33 I HN 0.380 nan 8.210 nan 0.000 0.485 34 D N 4.995 125.252 120.400 -0.237 0.000 2.365 34 D HA 0.033 4.644 4.640 -0.049 0.000 0.237 34 D C 1.422 177.632 176.300 -0.151 0.000 1.190 34 D CA -0.304 53.615 54.000 -0.135 0.000 0.867 34 D CB 1.175 41.935 40.800 -0.067 0.000 1.050 34 D HN 0.648 nan 8.370 nan 0.000 0.491 35 T N 1.138 115.579 114.554 -0.189 0.000 2.962 35 T HA -0.177 4.144 4.350 -0.049 0.000 0.270 35 T C 1.397 175.979 174.700 -0.198 0.000 1.088 35 T CA 0.991 62.988 62.100 -0.172 0.000 1.127 35 T CB -0.296 68.495 68.868 -0.130 0.000 0.883 35 T HN 0.498 nan 8.240 nan 0.000 0.493 36 H N 0.224 119.313 119.070 0.032 0.000 2.535 36 H HA 0.171 4.698 4.556 -0.049 0.000 0.273 36 H C 1.720 177.058 175.328 0.017 0.000 0.983 36 H CA 1.229 57.295 56.048 0.029 0.000 1.238 36 H CB 0.070 29.842 29.762 0.017 0.000 1.412 36 H HN 0.408 nan 8.280 nan 0.000 0.562 37 T N 0.280 114.883 114.554 0.082 0.000 3.022 37 T HA 0.271 4.592 4.350 -0.049 0.000 0.250 37 T C 0.962 175.677 174.700 0.026 0.000 1.060 37 T CA 0.041 62.168 62.100 0.045 0.000 1.013 37 T CB 0.087 68.971 68.868 0.025 0.000 0.982 37 T HN 0.305 nan 8.240 nan 0.000 0.508 38 A N 2.101 124.932 122.820 0.019 0.000 2.477 38 A HA 0.425 4.716 4.320 -0.049 0.000 0.246 38 A C 0.430 178.044 177.584 0.051 0.000 1.078 38 A CA 0.003 52.067 52.037 0.046 0.000 0.770 38 A CB 0.230 19.298 19.000 0.113 0.000 1.011 38 A HN 0.004 nan 8.150 nan 0.000 0.494 39 K N 2.129 122.557 120.400 0.046 0.000 2.211 39 K HA 0.220 4.510 4.320 -0.049 0.000 0.275 39 K C -1.071 175.540 176.600 0.017 0.000 1.024 39 K CA -0.515 55.793 56.287 0.035 0.000 0.887 39 K CB 0.626 33.137 32.500 0.017 0.000 1.084 39 K HN 0.634 nan 8.250 nan 0.000 0.463 40 Y N 3.168 123.409 120.300 -0.098 0.000 2.526 40 Y HA 0.097 4.617 4.550 -0.049 0.000 0.330 40 Y C -0.322 175.523 175.900 -0.092 0.000 1.156 40 Y CA -0.163 57.847 58.100 -0.150 0.000 1.419 40 Y CB 0.530 38.900 38.460 -0.150 0.000 1.250 40 Y HN 0.487 nan 8.280 nan 0.000 0.540 41 D N 8.942 128.897 120.400 -0.740 0.000 2.462 41 D HA 0.267 4.878 4.640 -0.049 0.000 0.245 41 D C -2.150 173.696 176.300 -0.756 0.000 1.122 41 D CA -2.453 51.200 54.000 -0.579 0.000 0.864 41 D CB 1.821 42.465 40.800 -0.260 0.000 1.098 41 D HN 0.405 nan 8.370 nan 0.000 0.541 42 P HA -0.088 nan 4.420 nan 0.000 0.230 42 P C 0.922 178.107 177.300 -0.192 0.000 1.158 42 P CA 0.474 63.311 63.100 -0.438 0.000 0.769 42 P CB 0.308 31.889 31.700 -0.198 0.000 0.807 43 S N -1.280 114.314 115.700 -0.177 0.000 2.558 43 S HA 0.078 4.519 4.470 -0.049 0.000 0.217 43 S C 0.874 175.436 174.600 -0.063 0.000 0.975 43 S CA -0.365 57.781 58.200 -0.089 0.000 0.912 43 S CB -0.891 62.266 63.200 -0.071 0.000 0.776 43 S HN 0.030 nan 8.310 nan 0.000 0.526 44 L N 2.209 123.378 121.223 -0.090 0.000 2.397 44 L HA 0.346 4.656 4.340 -0.049 0.000 0.271 44 L C 0.268 177.151 176.870 0.021 0.000 1.148 44 L CA -0.323 54.511 54.840 -0.009 0.000 0.825 44 L CB 0.877 42.922 42.059 -0.023 0.000 1.117 44 L HN 0.194 nan 8.230 nan 0.000 0.456 45 K N 3.383 123.823 120.400 0.066 0.000 2.106 45 K HA 0.443 4.733 4.320 -0.049 0.000 0.246 45 K C -2.382 174.291 176.600 0.121 0.000 0.987 45 K CA -1.767 54.556 56.287 0.060 0.000 0.904 45 K CB 0.469 32.986 32.500 0.028 0.000 1.071 45 K HN 0.274 nan 8.250 nan 0.000 0.453 46 P HA 0.038 nan 4.420 nan 0.000 0.269 46 P C -0.520 176.814 177.300 0.056 0.000 1.209 46 P CA -0.096 63.065 63.100 0.102 0.000 0.776 46 P CB 0.452 32.175 31.700 0.039 0.000 0.876 47 L N 1.278 122.529 121.223 0.047 0.000 2.452 47 L HA 0.246 4.557 4.340 -0.049 0.000 0.267 47 L C 0.843 177.647 176.870 -0.110 0.000 1.188 47 L CA 0.337 55.114 54.840 -0.105 0.000 0.821 47 L CB 0.542 42.489 42.059 -0.186 0.000 1.102 47 L HN 0.373 nan 8.230 nan 0.000 0.470 48 S N 1.839 117.448 115.700 -0.152 0.000 2.733 48 S HA 0.491 4.931 4.470 -0.049 0.000 0.307 48 S C -0.860 173.610 174.600 -0.218 0.000 1.127 48 S CA -0.643 57.468 58.200 -0.148 0.000 1.097 48 S CB 0.945 64.081 63.200 -0.106 0.000 1.003 48 S HN 0.257 nan 8.310 nan 0.000 0.477 49 V N 5.083 124.835 119.914 -0.271 0.000 2.328 49 V HA 0.488 4.579 4.120 -0.049 0.000 0.278 49 V C -0.214 175.648 176.094 -0.388 0.000 1.021 49 V CA -0.546 61.477 62.300 -0.462 0.000 0.838 49 V CB 1.386 32.864 31.823 -0.576 0.000 0.999 49 V HN 0.886 nan 8.190 nan 0.000 0.447 50 S N 5.305 120.840 115.700 -0.274 0.000 2.622 50 S HA 0.479 4.920 4.470 -0.049 0.000 0.283 50 S C -0.389 174.284 174.600 0.122 0.000 1.197 50 S CA -0.414 57.737 58.200 -0.082 0.000 1.146 50 S CB 0.308 63.494 63.200 -0.023 0.000 1.007 50 S HN 0.645 nan 8.310 nan 0.000 0.478 51 Y N 1.762 122.045 120.300 -0.028 0.000 2.612 51 Y HA 0.134 4.656 4.550 -0.046 0.000 0.250 51 Y C 1.700 177.596 175.900 -0.007 0.000 1.175 51 Y CA -1.499 56.587 58.100 -0.025 0.000 1.205 51 Y CB -0.189 38.250 38.460 -0.034 0.000 1.201 51 Y HN 0.600 nan 8.280 nan 0.000 0.532 52 D N -0.692 119.789 120.400 0.135 0.000 2.264 52 D HA -0.162 4.449 4.640 -0.049 0.000 0.208 52 D C 0.881 177.223 176.300 0.070 0.000 0.966 52 D CA 1.046 55.092 54.000 0.077 0.000 0.864 52 D CB 0.075 40.899 40.800 0.040 0.000 0.933 52 D HN 0.313 nan 8.370 nan 0.000 0.499 53 Q N 0.211 120.057 119.800 0.078 0.000 2.247 53 Q HA 0.317 4.628 4.340 -0.049 0.000 0.204 53 Q C 0.358 176.411 176.000 0.087 0.000 0.872 53 Q CA -0.210 55.634 55.803 0.068 0.000 0.951 53 Q CB 1.045 29.815 28.738 0.054 0.000 1.099 53 Q HN 0.282 nan 8.270 nan 0.000 0.501 54 A N 1.505 124.388 122.820 0.104 0.000 2.584 54 A HA 0.095 4.386 4.320 -0.049 0.000 0.239 54 A C 0.093 177.809 177.584 0.221 0.000 1.043 54 A CA 0.724 52.848 52.037 0.145 0.000 0.756 54 A CB 0.112 19.174 19.000 0.103 0.000 0.963 54 A HN 0.076 nan 8.150 nan 0.000 0.511 55 T N 2.925 117.656 114.554 0.294 0.000 2.912 55 T HA 0.456 4.777 4.350 -0.049 0.000 0.326 55 T C 0.265 175.056 174.700 0.152 0.000 1.080 55 T CA -0.024 62.190 62.100 0.190 0.000 1.000 55 T CB 0.551 69.486 68.868 0.110 0.000 1.008 55 T HN 0.917 nan 8.240 nan 0.000 0.473 56 S N 3.234 118.894 115.700 -0.067 0.000 2.601 56 S HA 0.558 4.998 4.470 -0.049 0.000 0.271 56 S C 0.813 175.260 174.600 -0.254 0.000 1.305 56 S CA -0.872 57.000 58.200 -0.547 0.000 1.022 56 S CB 1.060 63.925 63.200 -0.557 0.000 0.940 56 S HN 0.588 nan 8.310 nan 0.000 0.525 57 L N 0.247 121.321 121.223 -0.248 0.000 2.600 57 L HA 0.487 4.798 4.340 -0.049 0.000 0.213 57 L C 1.107 177.947 176.870 -0.051 0.000 1.045 57 L CA 0.057 54.834 54.840 -0.106 0.000 0.863 57 L CB 0.263 42.279 42.059 -0.071 0.000 1.189 57 L HN 0.714 nan 8.230 nan 0.000 0.484 58 R N -0.310 120.152 120.500 -0.063 0.000 2.716 58 R HA 0.549 4.860 4.340 -0.049 0.000 0.271 58 R C -2.039 174.215 176.300 -0.076 0.000 1.028 58 R CA -0.580 55.509 56.100 -0.018 0.000 0.883 58 R CB 2.699 32.970 30.300 -0.049 0.000 1.250 58 R HN -0.035 nan 8.270 nan 0.000 0.465 59 I N 3.133 123.640 120.570 -0.106 0.000 2.545 59 I HA 0.545 4.685 4.170 -0.049 0.000 0.292 59 I C -1.837 174.194 176.117 -0.143 0.000 1.040 59 I CA -1.077 60.081 61.300 -0.238 0.000 1.068 59 I CB 1.825 39.492 38.000 -0.555 0.000 1.251 59 I HN 0.595 nan 8.210 nan 0.000 0.424 60 L N 7.479 128.651 121.223 -0.085 0.000 2.422 60 L HA 0.555 4.866 4.340 -0.049 0.000 0.264 60 L C -1.539 175.339 176.870 0.014 0.000 0.984 60 L CA -0.319 54.495 54.840 -0.043 0.000 0.819 60 L CB 1.887 43.923 42.059 -0.038 0.000 1.330 60 L HN 0.630 nan 8.230 nan 0.000 0.410 61 N N 2.555 121.257 118.700 0.003 0.000 2.439 61 N HA 0.207 4.917 4.740 -0.049 0.000 0.249 61 N C -0.337 175.174 175.510 0.001 0.000 1.003 61 N CA -0.246 52.825 53.050 0.036 0.000 0.942 61 N CB 0.707 39.197 38.487 0.006 0.000 1.115 61 N HN 0.791 nan 8.380 nan 0.000 0.505 62 N N 3.017 121.723 118.700 0.009 0.000 2.268 62 N HA 0.163 4.874 4.740 -0.049 0.000 0.204 62 N C 1.039 176.423 175.510 -0.211 0.000 1.124 62 N CA 0.293 53.323 53.050 -0.033 0.000 0.838 62 N CB 0.087 38.605 38.487 0.051 0.000 0.994 62 N HN 0.651 nan 8.380 nan 0.000 0.489 63 G N -0.149 108.518 108.800 -0.223 0.000 2.195 63 G HA2 -0.324 3.607 3.960 -0.049 0.000 0.246 63 G HA3 -0.324 3.607 3.960 -0.049 0.000 0.246 63 G C 0.481 175.093 174.900 -0.480 0.000 0.984 63 G CA 0.600 45.469 45.100 -0.384 0.000 0.633 63 G HN 0.637 nan 8.290 nan 0.000 0.525 64 H N -0.409 118.756 119.070 0.157 0.000 3.457 64 H HA 0.722 5.289 4.556 0.017 0.000 0.255 64 H C 1.065 176.510 175.328 0.195 0.000 1.082 64 H CA 0.919 57.140 56.048 0.288 0.000 1.189 64 H CB 0.693 30.607 29.762 0.254 0.000 1.511 64 H HN 1.095 nan 8.280 nan 0.000 0.527 65 A N 0.578 123.503 122.820 0.174 0.000 2.573 65 A HA 0.542 4.833 4.320 -0.049 0.000 0.310 65 A C -1.838 175.858 177.584 0.188 0.000 1.142 65 A CA -0.773 51.331 52.037 0.112 0.000 0.620 65 A CB 0.430 19.409 19.000 -0.036 0.000 1.382 65 A HN 0.199 nan 8.150 nan 0.000 0.545 66 F N 0.196 120.240 119.950 0.156 0.000 2.507 66 F HA 0.753 5.238 4.527 -0.070 0.000 0.325 66 F C -0.663 175.155 175.800 0.031 0.000 1.116 66 F CA -0.856 57.155 58.000 0.019 0.000 0.930 66 F CB 1.263 40.206 39.000 -0.095 0.000 1.146 66 F HN 0.483 nan 8.300 nan 0.000 0.447 67 N N 2.387 121.126 118.700 0.065 0.000 2.362 67 N HA 0.568 5.279 4.740 -0.049 0.000 0.298 67 N C -1.544 173.868 175.510 -0.163 0.000 1.048 67 N CA -0.954 52.070 53.050 -0.044 0.000 0.858 67 N CB 2.627 41.095 38.487 -0.031 0.000 1.218 67 N HN 0.431 nan 8.380 nan 0.000 0.488 68 V N 2.284 121.945 119.914 -0.421 0.000 2.407 68 V HA 0.213 4.304 4.120 -0.049 0.000 0.278 68 V C -0.027 175.834 176.094 -0.388 0.000 1.037 68 V CA -0.336 61.628 62.300 -0.561 0.000 0.900 68 V CB 1.169 32.352 31.823 -1.066 0.000 0.983 68 V HN 0.662 nan 8.190 nan 0.000 0.459 69 E N 3.583 123.604 120.200 -0.299 0.000 2.202 69 E HA 0.627 4.948 4.350 -0.049 0.000 0.272 69 E C -1.449 174.982 176.600 -0.281 0.000 0.951 69 E CA -0.439 55.876 56.400 -0.143 0.000 0.813 69 E CB 2.099 31.743 29.700 -0.094 0.000 1.151 69 E HN 0.487 nan 8.360 nan 0.000 0.398 70 F N 0.546 120.479 119.950 -0.029 0.000 2.556 70 F HA 0.189 4.687 4.527 -0.048 0.000 0.327 70 F C 0.228 176.044 175.800 0.027 0.000 1.059 70 F CA -1.006 56.997 58.000 0.006 0.000 0.953 70 F CB 1.319 40.314 39.000 -0.008 0.000 1.227 70 F HN 0.302 nan 8.300 nan 0.000 0.478 71 D N 1.504 122.033 120.400 0.214 0.000 2.339 71 D HA 0.078 4.688 4.640 -0.049 0.000 0.256 71 D C -0.071 176.340 176.300 0.185 0.000 1.214 71 D CA -0.101 53.991 54.000 0.155 0.000 0.877 71 D CB 0.574 41.441 40.800 0.111 0.000 1.111 71 D HN 0.546 nan 8.370 nan 0.000 0.478 72 D N 1.088 121.613 120.400 0.210 0.000 2.559 72 D HA -0.051 4.560 4.640 -0.049 0.000 0.234 72 D C 0.825 177.285 176.300 0.268 0.000 1.226 72 D CA -0.199 53.951 54.000 0.249 0.000 0.830 72 D CB -0.369 40.690 40.800 0.431 0.000 1.028 72 D HN 0.203 nan 8.370 nan 0.000 0.492 73 S N -1.057 114.755 115.700 0.186 0.000 2.561 73 S HA 0.019 4.459 4.470 -0.049 0.000 0.225 73 S C 0.706 175.380 174.600 0.124 0.000 0.977 73 S CA 0.138 58.434 58.200 0.161 0.000 0.926 73 S CB -0.053 63.215 63.200 0.114 0.000 0.769 73 S HN 0.324 nan 8.310 nan 0.000 0.533 74 Q N -0.396 119.461 119.800 0.094 0.000 2.590 74 Q HA 0.300 4.611 4.340 -0.049 0.000 0.295 74 Q C -1.838 174.172 176.000 0.016 0.000 0.973 74 Q CA -0.918 54.916 55.803 0.051 0.000 0.768 74 Q CB 0.952 29.717 28.738 0.045 0.000 1.479 74 Q HN 0.019 nan 8.270 nan 0.000 0.419 75 D N 1.396 121.792 120.400 -0.007 0.000 2.848 75 D HA 0.055 4.666 4.640 -0.049 0.000 0.232 75 D C 0.292 176.593 176.300 0.002 0.000 1.107 75 D CA 0.554 54.537 54.000 -0.028 0.000 1.020 75 D CB 0.244 41.020 40.800 -0.040 0.000 1.148 75 D HN 0.274 nan 8.370 nan 0.000 0.453 76 K N 0.195 120.608 120.400 0.021 0.000 2.044 76 K HA 0.136 4.426 4.320 -0.049 0.000 0.204 76 K C 0.765 177.399 176.600 0.057 0.000 1.045 76 K CA 0.582 56.895 56.287 0.044 0.000 0.951 76 K CB 0.433 32.971 32.500 0.064 0.000 0.738 76 K HN 0.107 nan 8.250 nan 0.000 0.443 77 A N 1.628 124.475 122.820 0.045 0.000 2.310 77 A HA 0.488 4.779 4.320 -0.049 0.000 0.304 77 A C -0.587 177.094 177.584 0.161 0.000 1.231 77 A CA -0.697 51.406 52.037 0.110 0.000 0.799 77 A CB 0.733 19.648 19.000 -0.142 0.000 1.162 77 A HN 0.050 nan 8.150 nan 0.000 0.486 78 V N 0.671 120.708 119.914 0.205 0.000 3.074 78 V HA 0.926 5.017 4.120 -0.049 0.000 0.314 78 V C -1.030 175.108 176.094 0.073 0.000 1.117 78 V CA -1.021 61.360 62.300 0.135 0.000 1.014 78 V CB 1.734 33.567 31.823 0.017 0.000 1.057 78 V HN 1.032 nan 8.190 nan 0.000 0.438 79 L N 2.771 123.979 121.223 -0.025 0.000 2.365 79 L HA 0.904 5.214 4.340 -0.049 0.000 0.273 79 L C -0.418 176.361 176.870 -0.153 0.000 1.000 79 L CA -0.042 54.659 54.840 -0.231 0.000 0.819 79 L CB 1.605 43.297 42.059 -0.611 0.000 1.284 79 L HN 1.124 nan 8.230 nan 0.000 0.418 80 K N 2.989 123.291 120.400 -0.164 0.000 2.507 80 K HA 0.933 5.224 4.320 -0.049 0.000 0.284 80 K C -0.137 176.385 176.600 -0.130 0.000 1.038 80 K CA -0.558 55.668 56.287 -0.100 0.000 0.903 80 K CB 1.042 33.515 32.500 -0.044 0.000 1.531 80 K HN 1.071 nan 8.250 nan 0.000 0.430 81 G N -0.431 108.315 108.800 -0.090 0.000 2.593 81 G HA2 0.171 4.101 3.960 -0.049 0.000 0.237 81 G HA3 0.171 4.101 3.960 -0.049 0.000 0.237 81 G C 0.584 175.421 174.900 -0.106 0.000 1.312 81 G CA 0.417 45.470 45.100 -0.078 0.000 0.896 81 G HN 1.867 nan 8.290 nan 0.000 0.574 82 G N -0.851 107.914 108.800 -0.058 0.000 2.574 82 G HA2 -0.006 3.925 3.960 -0.049 0.000 0.286 82 G HA3 -0.006 3.925 3.960 -0.049 0.000 0.286 82 G C -0.553 174.348 174.900 0.002 0.000 1.212 82 G CA 1.514 46.588 45.100 -0.044 0.000 0.979 82 G HN 1.576 nan 8.290 nan 0.000 0.557 83 P HA 0.283 nan 4.420 nan 0.000 0.257 83 P C 0.606 177.871 177.300 -0.058 0.000 1.281 83 P CA 0.206 63.298 63.100 -0.012 0.000 0.826 83 P CB -0.038 31.664 31.700 0.005 0.000 1.237 84 L N 0.366 121.524 121.223 -0.108 0.000 2.399 84 L HA 0.381 4.692 4.340 -0.049 0.000 0.266 84 L C 0.290 177.174 176.870 0.022 0.000 1.114 84 L CA -0.526 54.266 54.840 -0.079 0.000 0.804 84 L CB 0.530 42.452 42.059 -0.229 0.000 1.146 84 L HN -0.212 nan 8.230 nan 0.000 0.451 85 D N 1.709 122.170 120.400 0.103 0.000 2.278 85 D HA 0.563 5.173 4.640 -0.049 0.000 0.245 85 D C 0.358 176.720 176.300 0.104 0.000 1.052 85 D CA 0.213 54.258 54.000 0.074 0.000 0.834 85 D CB 1.990 42.818 40.800 0.048 0.000 1.194 85 D HN 0.778 nan 8.370 nan 0.000 0.481 86 G N 1.688 110.510 108.800 0.037 0.000 2.757 86 G HA2 -0.137 3.793 3.960 -0.049 0.000 0.638 86 G HA3 -0.137 3.793 3.960 -0.049 0.000 0.638 86 G C -0.571 174.349 174.900 0.035 0.000 1.344 86 G CA -0.824 44.263 45.100 -0.022 0.000 0.855 86 G HN 0.489 nan 8.290 nan 0.000 0.537 87 T N 0.646 115.153 114.554 -0.079 0.000 2.824 87 T HA 0.634 4.954 4.350 -0.049 0.000 0.280 87 T C -1.042 173.558 174.700 -0.166 0.000 0.995 87 T CA -0.043 62.029 62.100 -0.047 0.000 1.009 87 T CB 1.315 70.120 68.868 -0.106 0.000 0.955 87 T HN 0.510 nan 8.240 nan 0.000 0.452 88 Y N 1.527 121.726 120.300 -0.168 0.000 2.341 88 Y HA 0.472 4.992 4.550 -0.050 0.000 0.338 88 Y C 0.757 176.557 175.900 -0.166 0.000 0.965 88 Y CA -1.057 56.940 58.100 -0.173 0.000 1.108 88 Y CB 1.258 39.648 38.460 -0.116 0.000 1.180 88 Y HN 0.335 nan 8.280 nan 0.000 0.458 89 R N 2.573 122.903 120.500 -0.284 0.000 2.349 89 R HA 0.399 4.710 4.340 -0.049 0.000 0.299 89 R C -0.921 175.280 176.300 -0.166 0.000 1.027 89 R CA -1.128 54.791 56.100 -0.302 0.000 0.958 89 R CB 1.293 31.175 30.300 -0.697 0.000 1.047 89 R HN 0.563 nan 8.270 nan 0.000 0.468 90 L N 3.954 125.117 121.223 -0.101 0.000 2.410 90 L HA 0.130 4.441 4.340 -0.049 0.000 0.273 90 L C 0.553 177.339 176.870 -0.140 0.000 1.152 90 L CA 0.757 55.377 54.840 -0.367 0.000 0.855 90 L CB 0.684 42.391 42.059 -0.587 0.000 1.129 90 L HN 0.803 nan 8.230 nan 0.000 0.463 91 I N 2.251 122.806 120.570 -0.025 0.000 3.565 91 I HA 0.203 4.344 4.170 -0.049 0.000 0.287 91 I C -0.301 175.898 176.117 0.137 0.000 1.193 91 I CA 0.065 61.452 61.300 0.144 0.000 1.402 91 I CB 0.276 38.414 38.000 0.229 0.000 1.284 91 I HN 0.892 nan 8.210 nan 0.000 0.454 92 Q N 0.336 120.181 119.800 0.075 0.000 2.633 92 Q HA 0.393 4.704 4.340 -0.049 0.000 0.289 92 Q C -1.239 174.852 176.000 0.150 0.000 0.940 92 Q CA -0.825 55.066 55.803 0.146 0.000 0.785 92 Q CB 1.339 30.102 28.738 0.042 0.000 1.467 92 Q HN 0.177 nan 8.270 nan 0.000 0.401 93 F N -1.218 118.816 119.950 0.139 0.000 2.593 93 F HA 0.939 5.440 4.527 -0.042 0.000 0.320 93 F C -0.619 175.135 175.800 -0.077 0.000 1.060 93 F CA -0.626 57.342 58.000 -0.054 0.000 0.940 93 F CB 1.933 40.864 39.000 -0.116 0.000 1.268 93 F HN 0.873 nan 8.300 nan 0.000 0.475 94 H N -0.878 118.238 119.070 0.078 0.000 2.932 94 H HA 0.576 5.106 4.556 -0.044 0.000 0.307 94 H C -2.367 172.764 175.328 -0.329 0.000 1.391 94 H CA -1.186 54.763 56.048 -0.166 0.000 1.130 94 H CB 1.505 31.176 29.762 -0.152 0.000 1.836 94 H HN 0.676 nan 8.280 nan 0.000 0.522 95 F N -0.041 119.796 119.950 -0.189 0.000 2.611 95 F HA 0.489 4.982 4.527 -0.056 0.000 0.324 95 F C 0.176 175.937 175.800 -0.064 0.000 1.061 95 F CA -0.620 57.362 58.000 -0.031 0.000 0.954 95 F CB 1.916 40.992 39.000 0.127 0.000 1.301 95 F HN 0.414 nan 8.300 nan 0.000 0.482 96 H N 0.232 119.606 119.070 0.505 0.000 2.600 96 H HA 0.363 4.893 4.556 -0.044 0.000 0.357 96 H C -1.416 174.215 175.328 0.505 0.000 1.106 96 H CA -0.843 55.385 56.048 0.300 0.000 1.193 96 H CB 2.054 31.963 29.762 0.245 0.000 1.594 96 H HN 0.801 nan 8.280 nan 0.000 0.526 97 W N 1.504 123.039 121.300 0.392 0.000 3.018 97 W HA 0.687 5.306 4.660 -0.068 0.000 0.352 97 W C -0.794 175.939 176.519 0.358 0.000 1.230 97 W CA -1.353 56.196 57.345 0.340 0.000 1.162 97 W CB 0.450 30.133 29.460 0.372 0.000 1.483 97 W HN 0.687 nan 8.180 nan 0.000 0.584 98 G N -0.307 108.792 108.800 0.499 0.000 2.667 98 G HA2 0.438 4.368 3.960 -0.049 0.000 0.310 98 G HA3 0.438 4.368 3.960 -0.049 0.000 0.310 98 G C 0.129 175.260 174.900 0.386 0.000 1.259 98 G CA -0.444 44.898 45.100 0.404 0.000 1.019 98 G HN 0.906 nan 8.290 nan 0.000 0.496 99 S N -1.367 114.516 115.700 0.306 0.000 2.528 99 S HA 0.282 4.722 4.470 -0.049 0.000 0.219 99 S C 0.608 175.316 174.600 0.180 0.000 0.985 99 S CA 0.048 58.390 58.200 0.237 0.000 0.914 99 S CB -0.349 62.968 63.200 0.195 0.000 0.776 99 S HN 0.328 nan 8.310 nan 0.000 0.526 100 L N 0.642 121.964 121.223 0.164 0.000 2.350 100 L HA 0.529 4.839 4.340 -0.049 0.000 0.260 100 L C -0.087 176.838 176.870 0.092 0.000 1.015 100 L CA -0.939 53.966 54.840 0.109 0.000 0.821 100 L CB 1.361 43.473 42.059 0.088 0.000 1.370 100 L HN -0.212 nan 8.230 nan 0.000 0.416 101 D N 1.244 121.677 120.400 0.056 0.000 2.310 101 D HA -0.069 4.542 4.640 -0.049 0.000 0.212 101 D C 1.707 178.016 176.300 0.014 0.000 0.965 101 D CA 1.189 55.212 54.000 0.038 0.000 0.879 101 D CB 0.115 40.927 40.800 0.019 0.000 0.921 101 D HN 0.823 nan 8.370 nan 0.000 0.510 102 G N -0.025 108.776 108.800 0.002 0.000 3.026 102 G HA2 0.007 3.937 3.960 -0.049 0.000 0.208 102 G HA3 0.007 3.937 3.960 -0.049 0.000 0.208 102 G C 0.466 175.317 174.900 -0.082 0.000 1.169 102 G CA -0.052 45.022 45.100 -0.043 0.000 0.788 102 G HN 0.348 nan 8.290 nan 0.000 0.533 103 Q N -3.350 116.413 119.800 -0.063 0.000 2.590 103 Q HA 0.610 4.921 4.340 -0.049 0.000 0.295 103 Q C 0.152 176.032 176.000 -0.201 0.000 0.973 103 Q CA -0.476 55.199 55.803 -0.214 0.000 0.768 103 Q CB 1.434 30.076 28.738 -0.159 0.000 1.479 103 Q HN 0.405 nan 8.270 nan 0.000 0.419 104 G N 0.484 108.928 108.800 -0.593 0.000 3.345 104 G HA2 -0.175 3.756 3.960 -0.049 0.000 0.199 104 G HA3 -0.175 3.756 3.960 -0.049 0.000 0.199 104 G C 0.074 174.853 174.900 -0.202 0.000 1.057 104 G CA 0.081 45.003 45.100 -0.296 0.000 0.865 104 G HN 1.151 nan 8.290 nan 0.000 0.449 105 S N 0.485 116.112 115.700 -0.121 0.000 2.614 105 S HA 0.617 5.058 4.470 -0.049 0.000 0.265 105 S C 0.818 175.422 174.600 0.007 0.000 1.303 105 S CA 0.605 58.893 58.200 0.146 0.000 1.000 105 S CB 2.138 65.582 63.200 0.407 0.000 0.935 105 S HN 0.380 nan 8.310 nan 0.000 0.551 106 E N 0.527 120.820 120.200 0.154 0.000 2.065 106 E HA 0.044 4.365 4.350 -0.049 0.000 0.191 106 E C -0.130 176.434 176.600 -0.061 0.000 0.960 106 E CA 0.410 56.838 56.400 0.047 0.000 0.824 106 E CB -0.190 29.494 29.700 -0.027 0.000 0.793 106 E HN 0.768 nan 8.360 nan 0.000 0.459 107 H N 0.645 119.826 119.070 0.185 0.000 2.690 107 H HA 0.126 4.652 4.556 -0.049 0.000 0.365 107 H C 0.136 175.627 175.328 0.271 0.000 1.142 107 H CA 0.476 56.637 56.048 0.190 0.000 1.417 107 H CB 0.881 30.787 29.762 0.239 0.000 1.446 107 H HN 0.048 nan 8.280 nan 0.000 0.599 108 T N -1.176 113.495 114.554 0.195 0.000 2.916 108 T HA 0.635 4.956 4.350 -0.049 0.000 0.292 108 T C -0.864 173.814 174.700 -0.037 0.000 1.055 108 T CA -1.010 61.102 62.100 0.020 0.000 1.009 108 T CB 1.249 70.076 68.868 -0.068 0.000 1.118 108 T HN 0.282 nan 8.240 nan 0.000 0.497 109 V N 2.330 122.165 119.914 -0.132 0.000 2.376 109 V HA 0.367 4.458 4.120 -0.049 0.000 0.287 109 V C -0.540 175.472 176.094 -0.138 0.000 1.015 109 V CA -0.624 61.575 62.300 -0.168 0.000 0.834 109 V CB 0.895 32.654 31.823 -0.106 0.000 1.001 109 V HN 1.117 nan 8.190 nan 0.000 0.428 110 D N 4.535 124.856 120.400 -0.132 0.000 2.751 110 D HA -0.181 4.430 4.640 -0.049 0.000 0.233 110 D C 1.027 177.281 176.300 -0.077 0.000 1.149 110 D CA 1.031 54.987 54.000 -0.074 0.000 0.682 110 D CB -0.474 40.309 40.800 -0.029 0.000 1.068 110 D HN 0.842 nan 8.370 nan 0.000 0.429 111 K N -2.760 117.584 120.400 -0.094 0.000 3.547 111 K HA -0.249 4.042 4.320 -0.049 0.000 0.309 111 K C 0.516 177.036 176.600 -0.134 0.000 1.324 111 K CA 1.103 57.332 56.287 -0.096 0.000 0.988 111 K CB -1.329 31.129 32.500 -0.069 0.000 1.261 111 K HN 0.513 nan 8.250 nan 0.000 0.444 112 K N 2.292 122.585 120.400 -0.178 0.000 2.339 112 K HA 0.144 4.435 4.320 -0.049 0.000 0.286 112 K C -0.285 176.106 176.600 -0.348 0.000 1.050 112 K CA 0.085 56.203 56.287 -0.281 0.000 0.956 112 K CB 0.546 32.831 32.500 -0.358 0.000 0.990 112 K HN -0.004 nan 8.250 nan 0.000 0.475 113 K N 3.223 123.416 120.400 -0.346 0.000 2.159 113 K HA 0.213 4.504 4.320 -0.049 0.000 0.266 113 K C -0.869 175.502 176.600 -0.381 0.000 0.975 113 K CA -0.610 55.495 56.287 -0.303 0.000 0.865 113 K CB 0.983 33.310 32.500 -0.289 0.000 1.087 113 K HN 0.384 nan 8.250 nan 0.000 0.446 114 Y N -0.277 119.923 120.300 -0.166 0.000 2.545 114 Y HA 0.228 4.748 4.550 -0.050 0.000 0.324 114 Y C 1.311 177.205 175.900 -0.010 0.000 1.220 114 Y CA -0.257 57.799 58.100 -0.073 0.000 1.290 114 Y CB 1.200 39.660 38.460 0.000 0.000 1.355 114 Y HN 0.731 nan 8.280 nan 0.000 0.516 115 A N 0.637 123.595 122.820 0.229 0.000 2.066 115 A HA 0.412 4.702 4.320 -0.049 0.000 0.218 115 A C 0.696 178.424 177.584 0.241 0.000 1.157 115 A CA 1.501 53.636 52.037 0.162 0.000 0.670 115 A CB -0.513 18.560 19.000 0.122 0.000 0.804 115 A HN 0.732 nan 8.150 nan 0.000 0.453 116 A N -1.622 121.391 122.820 0.323 0.000 2.586 116 A HA 0.662 4.953 4.320 -0.049 0.000 0.290 116 A C -1.068 176.784 177.584 0.447 0.000 1.086 116 A CA -0.286 52.008 52.037 0.429 0.000 0.665 116 A CB 0.726 20.022 19.000 0.493 0.000 1.279 116 A HN 0.201 nan 8.150 nan 0.000 0.423 117 E N 0.095 120.571 120.200 0.460 0.000 2.278 117 E HA 0.493 4.814 4.350 -0.049 0.000 0.272 117 E C -1.993 174.691 176.600 0.139 0.000 0.890 117 E CA -0.663 55.912 56.400 0.292 0.000 0.770 117 E CB 1.743 31.593 29.700 0.250 0.000 1.212 117 E HN 0.750 nan 8.360 nan 0.000 0.415 118 L N 4.679 125.915 121.223 0.021 0.000 2.292 118 L HA 0.396 4.706 4.340 -0.049 0.000 0.284 118 L C -1.397 175.372 176.870 -0.168 0.000 1.065 118 L CA -0.016 54.623 54.840 -0.335 0.000 0.806 118 L CB 0.822 42.679 42.059 -0.336 0.000 1.175 118 L HN 0.615 nan 8.230 nan 0.000 0.431 119 H N 5.604 124.497 119.070 -0.295 0.000 2.638 119 H HA 0.441 4.967 4.556 -0.050 0.000 0.317 119 H C -0.973 174.227 175.328 -0.213 0.000 1.006 119 H CA -0.890 55.051 56.048 -0.179 0.000 1.222 119 H CB 1.229 30.921 29.762 -0.117 0.000 1.419 119 H HN 0.502 nan 8.280 nan 0.000 0.489 120 L N 4.641 125.887 121.223 0.039 0.000 2.261 120 L HA 0.235 4.546 4.340 -0.049 0.000 0.289 120 L C -0.321 176.530 176.870 -0.032 0.000 1.059 120 L CA -0.647 54.201 54.840 0.013 0.000 0.816 120 L CB 0.859 42.963 42.059 0.074 0.000 1.191 120 L HN 0.354 nan 8.230 nan 0.000 0.431 121 V N 2.918 122.781 119.914 -0.085 0.000 2.432 121 V HA 0.338 4.429 4.120 -0.049 0.000 0.275 121 V C -0.368 175.658 176.094 -0.113 0.000 1.043 121 V CA -0.556 61.749 62.300 0.010 0.000 0.925 121 V CB 0.843 32.755 31.823 0.148 0.000 0.985 121 V HN 0.630 nan 8.190 nan 0.000 0.466 122 H N 3.216 122.375 119.070 0.149 0.000 2.747 122 H HA 0.642 5.170 4.556 -0.046 0.000 0.371 122 H C -0.751 174.813 175.328 0.393 0.000 1.161 122 H CA -0.700 55.461 56.048 0.188 0.000 1.167 122 H CB 1.632 31.458 29.762 0.107 0.000 1.732 122 H HN 0.790 nan 8.280 nan 0.000 0.544 123 W N 1.205 122.743 121.300 0.397 0.000 2.736 123 W HA 0.426 5.056 4.660 -0.050 0.000 0.335 123 W C -0.751 175.800 176.519 0.053 0.000 1.059 123 W CA -0.906 56.612 57.345 0.287 0.000 1.226 123 W CB 1.005 30.655 29.460 0.316 0.000 1.416 123 W HN 0.458 nan 8.180 nan 0.000 0.505 124 N N 3.306 122.003 118.700 -0.006 0.000 2.438 124 N HA -0.011 4.700 4.740 -0.049 0.000 0.267 124 N C 0.622 176.022 175.510 -0.183 0.000 1.222 124 N CA 0.612 53.295 53.050 -0.611 0.000 0.930 124 N CB 0.865 39.041 38.487 -0.519 0.000 1.083 124 N HN 0.542 nan 8.380 nan 0.000 0.476 128 Y N 1.826 122.177 120.300 0.085 0.000 2.511 128 Y HA 0.315 4.836 4.550 -0.049 0.000 0.279 128 Y C 1.945 177.897 175.900 0.087 0.000 1.157 128 Y CA 0.893 59.037 58.100 0.074 0.000 1.300 128 Y CB 0.580 39.058 38.460 0.031 0.000 1.052 128 Y HN 0.478 nan 8.280 nan 0.000 0.529 129 G N 0.529 109.514 108.800 0.307 0.000 2.507 129 G HA2 -0.367 3.564 3.960 -0.049 0.000 0.240 129 G HA3 -0.367 3.564 3.960 -0.049 0.000 0.240 129 G C -0.062 174.875 174.900 0.063 0.000 1.119 129 G CA 0.843 46.083 45.100 0.234 0.000 0.664 129 G HN 0.536 nan 8.290 nan 0.000 0.516 130 D N -2.140 118.099 120.400 -0.268 0.000 2.599 130 D HA 0.563 5.174 4.640 -0.049 0.000 0.252 130 D C 0.549 176.281 176.300 -0.948 0.000 1.232 130 D CA -0.351 53.178 54.000 -0.785 0.000 0.819 130 D CB -0.016 40.576 40.800 -0.348 0.000 1.401 130 D HN 0.214 nan 8.370 nan 0.000 0.429 131 F N 1.134 120.301 119.950 -1.305 0.000 2.095 131 F HA 0.030 4.530 4.527 -0.045 0.000 0.298 131 F C 2.235 177.809 175.800 -0.377 0.000 1.104 131 F CA 2.627 60.107 58.000 -0.867 0.000 1.232 131 F CB -0.543 38.057 39.000 -0.666 0.000 0.987 131 F HN 0.541 nan 8.300 nan 0.000 0.475 132 G N 0.127 108.762 108.800 -0.275 0.000 2.450 132 G HA2 -0.243 3.687 3.960 -0.049 0.000 0.220 132 G HA3 -0.243 3.687 3.960 -0.049 0.000 0.220 132 G C 1.755 176.497 174.900 -0.264 0.000 1.130 132 G CA 0.836 45.803 45.100 -0.221 0.000 0.760 132 G HN 0.210 nan 8.290 nan 0.000 0.557 133 K N 0.616 120.867 120.400 -0.248 0.000 2.137 133 K HA 0.259 4.550 4.320 -0.049 0.000 0.202 133 K C 2.868 179.287 176.600 -0.302 0.000 1.052 133 K CA 0.908 57.074 56.287 -0.203 0.000 0.961 133 K CB -0.725 31.720 32.500 -0.092 0.000 0.741 133 K HN 0.220 nan 8.250 nan 0.000 0.452 134 A N 1.670 124.323 122.820 -0.279 0.000 1.940 134 A HA -0.145 4.146 4.320 -0.049 0.000 0.219 134 A C 2.249 179.603 177.584 -0.383 0.000 1.176 134 A CA 2.082 53.961 52.037 -0.263 0.000 0.631 134 A CB -0.902 18.113 19.000 0.025 0.000 0.814 134 A HN 0.152 nan 8.150 nan 0.000 0.446 135 V N -3.152 116.471 119.914 -0.485 0.000 2.913 135 V HA -0.136 3.955 4.120 -0.049 0.000 0.260 135 V C 1.562 177.491 176.094 -0.275 0.000 1.098 135 V CA 1.812 63.873 62.300 -0.399 0.000 1.121 135 V CB -0.751 30.797 31.823 -0.459 0.000 0.714 135 V HN 0.473 nan 8.190 nan 0.000 0.487 136 Q N 0.428 120.058 119.800 -0.284 0.000 2.365 136 Q HA 0.250 4.561 4.340 -0.049 0.000 0.203 136 Q C 0.119 175.968 176.000 -0.251 0.000 0.929 136 Q CA 0.398 56.067 55.803 -0.224 0.000 0.948 136 Q CB 0.255 28.876 28.738 -0.196 0.000 1.043 136 Q HN 0.739 nan 8.270 nan 0.000 0.505 137 Q N -0.172 119.435 119.800 -0.323 0.000 2.377 137 Q HA 0.283 4.594 4.340 -0.049 0.000 0.271 137 Q C -1.857 174.051 176.000 -0.153 0.000 1.077 137 Q CA -1.988 53.623 55.803 -0.321 0.000 0.820 137 Q CB 1.668 29.970 28.738 -0.726 0.000 1.347 137 Q HN -0.115 nan 8.270 nan 0.000 0.444 138 P HA -0.137 nan 4.420 nan 0.000 0.220 138 P C 0.223 177.543 177.300 0.034 0.000 1.148 138 P CA 1.404 64.500 63.100 -0.007 0.000 0.803 138 P CB 0.319 32.027 31.700 0.014 0.000 0.782 139 D N -1.593 118.858 120.400 0.086 0.000 2.670 139 D HA 0.153 4.764 4.640 -0.049 0.000 0.255 139 D C 1.539 178.012 176.300 0.288 0.000 1.286 139 D CA -0.459 53.651 54.000 0.183 0.000 0.830 139 D CB -0.893 40.035 40.800 0.214 0.000 1.065 139 D HN 0.030 nan 8.370 nan 0.000 0.486 140 G N 0.257 109.149 108.800 0.153 0.000 2.403 140 G HA2 0.108 4.039 3.960 -0.049 0.000 0.216 140 G HA3 0.108 4.039 3.960 -0.049 0.000 0.216 140 G C 0.673 175.740 174.900 0.278 0.000 1.154 140 G CA 0.311 45.500 45.100 0.150 0.000 0.784 140 G HN 0.284 nan 8.290 nan 0.000 0.538 141 L N -0.393 120.968 121.223 0.229 0.000 2.323 141 L HA 0.756 5.067 4.340 -0.049 0.000 0.265 141 L C -0.648 176.287 176.870 0.110 0.000 1.012 141 L CA -1.158 53.837 54.840 0.258 0.000 0.820 141 L CB 2.410 44.523 42.059 0.090 0.000 1.334 141 L HN 0.051 nan 8.230 nan 0.000 0.427 142 A N 1.606 124.439 122.820 0.022 0.000 2.375 142 A HA 0.729 5.020 4.320 -0.049 0.000 0.295 142 A C -1.122 176.319 177.584 -0.237 0.000 1.066 142 A CA -0.428 51.400 52.037 -0.349 0.000 0.722 142 A CB 1.552 20.077 19.000 -0.793 0.000 1.206 142 A HN 0.327 nan 8.150 nan 0.000 0.435 143 V N 3.042 122.650 119.914 -0.509 0.000 2.459 143 V HA 0.417 4.508 4.120 -0.049 0.000 0.295 143 V C -0.480 175.426 176.094 -0.313 0.000 1.029 143 V CA -0.605 61.400 62.300 -0.492 0.000 0.874 143 V CB 1.455 32.614 31.823 -1.108 0.000 0.985 143 V HN 0.798 nan 8.190 nan 0.000 0.438 144 L N 4.675 125.860 121.223 -0.063 0.000 2.260 144 L HA 0.765 5.075 4.340 -0.049 0.000 0.289 144 L C 0.591 177.521 176.870 0.101 0.000 1.057 144 L CA 0.482 55.318 54.840 -0.007 0.000 0.811 144 L CB 0.783 42.867 42.059 0.043 0.000 1.184 144 L HN 0.765 nan 8.230 nan 0.000 0.429 145 G N 5.971 114.868 108.800 0.162 0.000 2.379 145 G HA2 0.666 4.597 3.960 -0.049 0.000 0.327 145 G HA3 0.666 4.597 3.960 -0.049 0.000 0.327 145 G C -1.008 173.859 174.900 -0.056 0.000 1.145 145 G CA -0.424 44.819 45.100 0.239 0.000 0.905 145 G HN 0.552 nan 8.290 nan 0.000 0.466 146 I N 1.162 121.673 120.570 -0.098 0.000 2.498 146 I HA 0.354 4.495 4.170 -0.049 0.000 0.290 146 I C -0.861 175.167 176.117 -0.149 0.000 1.032 146 I CA -0.642 60.571 61.300 -0.144 0.000 1.073 146 I CB 2.150 40.132 38.000 -0.030 0.000 1.251 146 I HN 0.241 nan 8.210 nan 0.000 0.426 147 F N 5.608 125.536 119.950 -0.037 0.000 2.371 147 F HA 0.482 4.979 4.527 -0.049 0.000 0.329 147 F C -0.095 175.653 175.800 -0.087 0.000 1.107 147 F CA -0.523 57.379 58.000 -0.162 0.000 1.137 147 F CB 0.817 39.367 39.000 -0.750 0.000 1.214 147 F HN 0.131 nan 8.300 nan 0.000 0.536 148 L N 2.554 123.924 121.223 0.245 0.000 2.341 148 L HA 0.462 4.773 4.340 -0.049 0.000 0.278 148 L C -0.435 176.581 176.870 0.244 0.000 1.005 148 L CA -0.653 54.316 54.840 0.214 0.000 0.818 148 L CB 1.739 43.945 42.059 0.244 0.000 1.259 148 L HN 0.611 nan 8.230 nan 0.000 0.418 149 K N 1.838 122.361 120.400 0.205 0.000 2.281 149 K HA 0.820 5.110 4.320 -0.049 0.000 0.242 149 K C -1.234 175.430 176.600 0.107 0.000 0.971 149 K CA -0.934 55.486 56.287 0.222 0.000 0.834 149 K CB 1.956 34.616 32.500 0.268 0.000 1.181 149 K HN 0.158 nan 8.250 nan 0.000 0.435 150 V N 1.666 121.622 119.914 0.070 0.000 2.461 150 V HA 0.525 4.616 4.120 -0.049 0.000 0.275 150 V C 0.519 176.626 176.094 0.023 0.000 1.047 150 V CA 0.660 62.973 62.300 0.022 0.000 0.955 150 V CB 0.414 32.239 31.823 0.003 0.000 0.988 150 V HN 1.092 nan 8.190 nan 0.000 0.471 151 G N 3.482 112.290 108.800 0.012 0.000 2.947 151 G HA2 0.238 4.169 3.960 -0.049 0.000 0.115 151 G HA3 0.238 4.169 3.960 -0.049 0.000 0.115 151 G C -0.329 174.574 174.900 0.005 0.000 1.214 151 G CA -0.154 44.955 45.100 0.014 0.000 1.324 151 G HN 0.548 nan 8.290 nan 0.000 0.645 152 S N 0.755 116.461 115.700 0.011 0.000 2.592 152 S HA 0.593 5.034 4.470 -0.049 0.000 0.271 152 S C 0.686 175.290 174.600 0.006 0.000 1.326 152 S CA 0.210 58.414 58.200 0.007 0.000 1.024 152 S CB 1.267 64.475 63.200 0.013 0.000 0.921 152 S HN 1.200 nan 8.310 nan 0.000 0.527 153 A N 1.831 124.652 122.820 0.002 0.000 2.445 153 A HA 0.370 4.661 4.320 -0.049 0.000 0.242 153 A C 0.190 177.786 177.584 0.020 0.000 1.075 153 A CA -0.086 51.951 52.037 0.001 0.000 0.777 153 A CB -0.008 18.994 19.000 0.002 0.000 1.013 153 A HN 0.579 nan 8.150 nan 0.000 0.493 154 K N 2.982 123.400 120.400 0.031 0.000 2.281 154 K HA 0.462 4.752 4.320 -0.049 0.000 0.272 154 K C -2.271 174.375 176.600 0.076 0.000 1.048 154 K CA -2.152 54.170 56.287 0.059 0.000 0.898 154 K CB 1.154 33.705 32.500 0.084 0.000 1.128 154 K HN 0.287 nan 8.250 nan 0.000 0.460 155 P HA -0.122 nan 4.420 nan 0.000 0.215 155 P C 0.897 178.265 177.300 0.113 0.000 1.157 155 P CA 1.256 64.400 63.100 0.073 0.000 0.874 155 P CB 0.224 31.955 31.700 0.051 0.000 0.790 156 G N -0.774 108.100 108.800 0.124 0.000 2.559 156 G HA2 -0.184 3.747 3.960 -0.049 0.000 0.216 156 G HA3 -0.184 3.747 3.960 -0.049 0.000 0.216 156 G C 1.284 176.396 174.900 0.353 0.000 1.126 156 G CA 0.186 45.390 45.100 0.174 0.000 0.778 156 G HN 0.237 nan 8.290 nan 0.000 0.543 157 L N -0.344 121.055 121.223 0.294 0.000 2.477 157 L HA 0.312 4.623 4.340 -0.049 0.000 0.220 157 L C 2.466 179.504 176.870 0.280 0.000 1.106 157 L CA 0.937 55.984 54.840 0.346 0.000 0.851 157 L CB 0.067 42.275 42.059 0.248 0.000 0.994 157 L HN 0.174 nan 8.230 nan 0.000 0.462 158 Q N 0.193 120.120 119.800 0.213 0.000 2.135 158 Q HA -0.237 4.073 4.340 -0.049 0.000 0.204 158 Q C 2.123 178.234 176.000 0.184 0.000 0.981 158 Q CA 1.844 57.738 55.803 0.152 0.000 0.856 158 Q CB -0.059 28.742 28.738 0.105 0.000 0.902 158 Q HN 0.440 nan 8.270 nan 0.000 0.425 159 K N -1.201 119.374 120.400 0.291 0.000 2.147 159 K HA -0.101 4.189 4.320 -0.049 0.000 0.205 159 K C 1.859 178.655 176.600 0.327 0.000 1.049 159 K CA 1.269 57.757 56.287 0.336 0.000 0.936 159 K CB 0.014 32.793 32.500 0.465 0.000 0.722 159 K HN 0.071 nan 8.250 nan 0.000 0.446 160 V N 0.378 120.443 119.914 0.251 0.000 2.270 160 V HA -0.219 3.872 4.120 -0.049 0.000 0.245 160 V C 2.165 178.172 176.094 -0.145 0.000 1.043 160 V CA 1.427 63.697 62.300 -0.050 0.000 1.014 160 V CB -0.298 31.544 31.823 0.031 0.000 0.645 160 V HN 0.073 nan 8.190 nan 0.000 0.447 161 V N 0.404 120.308 119.914 -0.016 0.000 2.324 161 V HA -0.317 3.773 4.120 -0.049 0.000 0.250 161 V C 2.283 178.321 176.094 -0.094 0.000 1.060 161 V CA 2.373 64.643 62.300 -0.050 0.000 1.042 161 V CB -0.738 31.088 31.823 0.005 0.000 0.650 161 V HN 0.563 nan 8.190 nan 0.000 0.450 162 D N -0.749 119.632 120.400 -0.032 0.000 2.218 162 D HA -0.109 4.502 4.640 -0.049 0.000 0.204 162 D C 1.873 178.137 176.300 -0.060 0.000 0.976 162 D CA 1.108 55.093 54.000 -0.025 0.000 0.853 162 D CB -0.038 40.781 40.800 0.030 0.000 0.939 162 D HN 0.373 nan 8.370 nan 0.000 0.481 163 V N 0.482 120.332 119.914 -0.108 0.000 3.608 163 V HA 0.016 4.107 4.120 -0.049 0.000 0.269 163 V C 2.008 177.952 176.094 -0.250 0.000 1.245 163 V CA 0.276 62.487 62.300 -0.148 0.000 1.138 163 V CB -0.186 31.553 31.823 -0.141 0.000 0.841 163 V HN 0.136 nan 8.190 nan 0.000 0.451 164 L N -0.338 120.690 121.223 -0.325 0.000 2.081 164 L HA -0.195 4.116 4.340 -0.049 0.000 0.212 164 L C 2.310 179.042 176.870 -0.229 0.000 1.080 164 L CA 1.888 56.501 54.840 -0.379 0.000 0.754 164 L CB -0.797 40.991 42.059 -0.451 0.000 0.893 164 L HN 0.316 nan 8.230 nan 0.000 0.433 165 D N -0.168 120.138 120.400 -0.158 0.000 2.182 165 D HA -0.154 4.456 4.640 -0.049 0.000 0.201 165 D C 2.327 178.571 176.300 -0.095 0.000 0.986 165 D CA 1.727 55.665 54.000 -0.105 0.000 0.847 165 D CB 0.044 40.799 40.800 -0.074 0.000 0.942 165 D HN 0.382 nan 8.370 nan 0.000 0.467 166 S N -0.019 115.617 115.700 -0.106 0.000 2.562 166 S HA -0.028 4.413 4.470 -0.049 0.000 0.221 166 S C 1.377 175.920 174.600 -0.096 0.000 0.975 166 S CA -0.172 57.977 58.200 -0.085 0.000 0.918 166 S CB -0.442 62.716 63.200 -0.069 0.000 0.772 166 S HN 0.412 nan 8.310 nan 0.000 0.531 167 I N -2.345 118.147 120.570 -0.130 0.000 3.176 167 I HA 0.521 4.662 4.170 -0.049 0.000 0.339 167 I C 0.993 177.050 176.117 -0.100 0.000 1.505 167 I CA -0.789 60.441 61.300 -0.117 0.000 0.969 167 I CB 0.448 38.355 38.000 -0.155 0.000 1.636 167 I HN -0.051 nan 8.210 nan 0.000 0.523 168 K N 1.738 122.088 120.400 -0.083 0.000 2.103 168 K HA -0.067 4.224 4.320 -0.049 0.000 0.207 168 K C 0.828 177.404 176.600 -0.039 0.000 1.048 168 K CA 1.964 58.212 56.287 -0.065 0.000 0.930 168 K CB 0.074 32.544 32.500 -0.050 0.000 0.716 168 K HN 0.717 nan 8.250 nan 0.000 0.444 169 T N -1.939 112.596 114.554 -0.032 0.000 2.942 169 T HA 0.247 4.568 4.350 -0.049 0.000 0.289 169 T C -0.691 173.997 174.700 -0.020 0.000 1.044 169 T CA -1.126 60.964 62.100 -0.017 0.000 1.023 169 T CB 1.704 70.566 68.868 -0.010 0.000 1.123 169 T HN 0.074 nan 8.240 nan 0.000 0.512 170 K N 0.159 120.549 120.400 -0.017 0.000 2.530 170 K HA 0.248 4.539 4.320 -0.049 0.000 0.280 170 K C 1.442 178.021 176.600 -0.034 0.000 1.004 170 K CA 1.547 57.813 56.287 -0.035 0.000 1.071 170 K CB -0.670 31.802 32.500 -0.048 0.000 0.876 170 K HN 1.138 nan 8.250 nan 0.000 0.487 171 G N 3.281 112.059 108.800 -0.036 0.000 2.258 171 G HA2 -0.260 3.671 3.960 -0.049 0.000 0.233 171 G HA3 -0.260 3.671 3.960 -0.049 0.000 0.233 171 G C -0.215 174.669 174.900 -0.027 0.000 1.006 171 G CA 0.054 45.137 45.100 -0.028 0.000 0.620 171 G HN 0.602 nan 8.290 nan 0.000 0.511 172 K N 1.379 121.760 120.400 -0.031 0.000 2.326 172 K HA 0.517 4.808 4.320 -0.049 0.000 0.275 172 K C 0.382 176.955 176.600 -0.045 0.000 1.018 172 K CA 0.723 56.988 56.287 -0.037 0.000 0.962 172 K CB 1.178 33.652 32.500 -0.044 0.000 0.953 172 K HN 0.619 nan 8.250 nan 0.000 0.475 173 S N -0.023 115.649 115.700 -0.046 0.000 2.588 173 S HA 0.814 5.255 4.470 -0.049 0.000 0.275 173 S C -1.381 173.189 174.600 -0.050 0.000 1.130 173 S CA -1.015 57.153 58.200 -0.053 0.000 0.855 173 S CB 2.186 65.361 63.200 -0.041 0.000 1.116 173 S HN 0.662 nan 8.310 nan 0.000 0.472 174 A N 1.168 123.956 122.820 -0.053 0.000 2.520 174 A HA 0.682 4.973 4.320 -0.049 0.000 0.298 174 A C -1.287 176.306 177.584 0.015 0.000 1.051 174 A CA -0.803 51.219 52.037 -0.026 0.000 0.690 174 A CB 0.991 19.965 19.000 -0.043 0.000 1.281 174 A HN 0.797 nan 8.150 nan 0.000 0.402 175 D N 0.413 120.834 120.400 0.034 0.000 2.443 175 D HA 0.312 4.923 4.640 -0.049 0.000 0.239 175 D C -1.095 175.297 176.300 0.153 0.000 1.136 175 D CA 1.399 55.431 54.000 0.052 0.000 0.879 175 D CB 0.586 41.399 40.800 0.022 0.000 1.195 175 D HN 0.353 nan 8.370 nan 0.000 0.443 176 F N 1.686 121.583 119.950 -0.088 0.000 2.946 176 F HA 0.080 4.585 4.527 -0.038 0.000 0.375 176 F C -0.335 175.418 175.800 -0.080 0.000 1.320 176 F CA -0.534 57.410 58.000 -0.092 0.000 1.181 176 F CB 0.435 39.343 39.000 -0.153 0.000 2.051 176 F HN 0.105 nan 8.300 nan 0.000 0.622 177 T N -0.956 113.455 114.554 -0.238 0.000 2.934 177 T HA 0.400 4.721 4.350 -0.049 0.000 0.283 177 T C 0.327 174.890 174.700 -0.229 0.000 1.005 177 T CA -0.282 61.703 62.100 -0.192 0.000 1.041 177 T CB 1.393 70.205 68.868 -0.094 0.000 1.042 177 T HN 0.489 nan 8.240 nan 0.000 0.505 178 N N -1.248 117.374 118.700 -0.130 0.000 2.747 178 N HA -0.181 4.530 4.740 -0.049 0.000 0.249 178 N C -1.034 174.422 175.510 -0.090 0.000 1.107 178 N CA 0.483 53.482 53.050 -0.087 0.000 0.707 178 N CB -1.841 36.599 38.487 -0.078 0.000 1.054 178 N HN 0.661 nan 8.380 nan 0.000 0.555 179 F N 1.484 121.301 119.950 -0.222 0.000 2.404 179 F HA 0.395 4.898 4.527 -0.041 0.000 0.345 179 F C 0.117 175.989 175.800 0.121 0.000 1.110 179 F CA -1.013 56.917 58.000 -0.116 0.000 1.130 179 F CB 0.847 39.728 39.000 -0.197 0.000 1.129 179 F HN -0.029 nan 8.300 nan 0.000 0.500 180 D N 8.292 128.237 120.400 -0.759 0.000 2.349 180 D HA 0.297 4.908 4.640 -0.049 0.000 0.232 180 D C -1.954 174.078 176.300 -0.446 0.000 1.071 180 D CA -2.499 51.288 54.000 -0.355 0.000 0.832 180 D CB 1.949 42.607 40.800 -0.237 0.000 1.086 180 D HN 0.305 nan 8.370 nan 0.000 0.504 181 P HA 0.034 nan 4.420 nan 0.000 0.245 181 P C 0.916 178.279 177.300 0.105 0.000 1.212 181 P CA 0.150 63.327 63.100 0.127 0.000 0.774 181 P CB 0.437 32.207 31.700 0.116 0.000 0.999 182 R N -0.085 120.468 120.500 0.087 0.000 2.189 182 R HA 0.010 4.321 4.340 -0.049 0.000 0.223 182 R C 2.390 178.709 176.300 0.032 0.000 1.092 182 R CA 1.230 57.388 56.100 0.096 0.000 0.989 182 R CB -0.884 29.450 30.300 0.058 0.000 0.876 182 R HN 0.224 nan 8.270 nan 0.000 0.457 183 G N 0.388 109.178 108.800 -0.017 0.000 2.776 183 G HA2 -0.098 3.833 3.960 -0.049 0.000 0.209 183 G HA3 -0.098 3.833 3.960 -0.049 0.000 0.209 183 G C 1.111 176.056 174.900 0.074 0.000 1.145 183 G CA 0.165 45.270 45.100 0.008 0.000 0.791 183 G HN 0.178 nan 8.290 nan 0.000 0.530 184 L N -0.097 121.176 121.223 0.083 0.000 2.640 184 L HA 0.394 4.705 4.340 -0.049 0.000 0.230 184 L C 0.442 177.345 176.870 0.055 0.000 1.123 184 L CA -0.237 54.657 54.840 0.090 0.000 0.900 184 L CB 0.117 42.203 42.059 0.045 0.000 1.146 184 L HN 0.031 nan 8.230 nan 0.000 0.484 185 L N 1.591 122.841 121.223 0.044 0.000 2.350 185 L HA 0.370 4.681 4.340 -0.049 0.000 0.275 185 L C -1.832 175.047 176.870 0.015 0.000 1.099 185 L CA -1.864 52.988 54.840 0.021 0.000 0.808 185 L CB 0.388 42.449 42.059 0.002 0.000 1.149 185 L HN -0.137 nan 8.230 nan 0.000 0.442 186 P HA 0.046 nan 4.420 nan 0.000 0.275 186 P C 0.179 177.470 177.300 -0.015 0.000 1.266 186 P CA -0.449 62.651 63.100 0.001 0.000 0.793 186 P CB 0.921 32.619 31.700 -0.004 0.000 1.074 187 E N -0.112 120.077 120.200 -0.019 0.000 2.072 187 E HA -0.084 4.236 4.350 -0.049 0.000 0.191 187 E C 0.479 177.054 176.600 -0.042 0.000 0.985 187 E CA 0.662 57.045 56.400 -0.028 0.000 0.801 187 E CB -0.011 29.674 29.700 -0.025 0.000 0.750 187 E HN 0.368 nan 8.360 nan 0.000 0.452 188 S N -0.449 115.216 115.700 -0.057 0.000 2.554 188 S HA 0.287 4.728 4.470 -0.049 0.000 0.278 188 S C 0.392 174.950 174.600 -0.070 0.000 1.242 188 S CA -0.666 57.487 58.200 -0.078 0.000 1.051 188 S CB 1.042 64.168 63.200 -0.125 0.000 0.986 188 S HN 0.305 nan 8.310 nan 0.000 0.502 189 L N 2.765 123.956 121.223 -0.053 0.000 2.872 189 L HA 0.332 4.643 4.340 -0.049 0.000 0.245 189 L C -0.208 176.699 176.870 0.061 0.000 1.211 189 L CA -0.334 54.501 54.840 -0.009 0.000 1.013 189 L CB 0.001 42.054 42.059 -0.010 0.000 1.326 189 L HN 0.519 nan 8.230 nan 0.000 0.525 190 D N 1.243 121.605 120.400 -0.064 0.000 2.443 190 D HA 0.218 4.829 4.640 -0.049 0.000 0.239 190 D C -0.419 175.834 176.300 -0.078 0.000 1.136 190 D CA 0.775 54.685 54.000 -0.149 0.000 0.879 190 D CB 0.682 41.169 40.800 -0.522 0.000 1.195 190 D HN 0.130 nan 8.370 nan 0.000 0.443 191 Y N -1.377 118.901 120.300 -0.036 0.000 2.705 191 Y HA 0.622 5.143 4.550 -0.048 0.000 0.332 191 Y C -1.378 174.508 175.900 -0.023 0.000 1.221 191 Y CA -1.470 56.589 58.100 -0.069 0.000 1.059 191 Y CB 1.005 39.467 38.460 0.004 0.000 1.298 191 Y HN 0.228 nan 8.280 nan 0.000 0.459 192 W N 0.541 122.117 121.300 0.461 0.000 2.639 192 W HA 0.644 5.274 4.660 -0.050 0.000 0.347 192 W C -0.747 176.027 176.519 0.426 0.000 1.067 192 W CA -0.736 56.806 57.345 0.328 0.000 1.218 192 W CB 2.277 31.888 29.460 0.252 0.000 1.393 192 W HN 0.697 nan 8.180 nan 0.000 0.557 193 T N 2.227 117.142 114.554 0.602 0.000 2.933 193 T HA 0.651 4.971 4.350 -0.049 0.000 0.305 193 T C -1.727 173.230 174.700 0.429 0.000 1.092 193 T CA -0.228 62.136 62.100 0.441 0.000 1.008 193 T CB 1.367 70.439 68.868 0.340 0.000 1.102 193 T HN 0.330 nan 8.240 nan 0.000 0.469 194 Y N 1.899 122.326 120.300 0.213 0.000 2.641 194 Y HA 0.768 5.288 4.550 -0.050 0.000 0.333 194 Y C -3.285 172.737 175.900 0.204 0.000 1.174 194 Y CA -2.548 55.655 58.100 0.172 0.000 1.057 194 Y CB 0.674 39.217 38.460 0.139 0.000 1.322 194 Y HN 0.395 nan 8.280 nan 0.000 0.457 195 P HA 0.524 nan 4.420 nan 0.000 0.287 195 P C -0.436 176.907 177.300 0.073 0.000 1.281 195 P CA 0.392 63.504 63.100 0.020 0.000 0.781 195 P CB 1.814 33.570 31.700 0.093 0.000 0.903 196 G N 1.605 110.449 108.800 0.073 0.000 2.871 196 G HA2 0.635 4.566 3.960 -0.049 0.000 0.282 196 G HA3 0.635 4.566 3.960 -0.049 0.000 0.282 196 G C -1.010 174.056 174.900 0.276 0.000 1.212 196 G CA -0.365 44.900 45.100 0.274 0.000 0.812 196 G HN 0.633 nan 8.290 nan 0.000 0.547 197 S N -1.498 114.431 115.700 0.382 0.000 2.740 197 S HA 0.748 5.189 4.470 -0.049 0.000 0.300 197 S C -0.416 174.393 174.600 0.350 0.000 1.147 197 S CA -0.748 57.609 58.200 0.262 0.000 0.871 197 S CB 1.090 64.400 63.200 0.183 0.000 1.173 197 S HN 0.612 nan 8.310 nan 0.000 0.510 198 L N 1.275 122.611 121.223 0.188 0.000 2.467 198 L HA 0.281 4.591 4.340 -0.049 0.000 0.270 198 L C 1.771 178.763 176.870 0.203 0.000 1.205 198 L CA 0.168 55.123 54.840 0.191 0.000 0.828 198 L CB 0.806 42.892 42.059 0.046 0.000 1.101 198 L HN 1.105 nan 8.230 nan 0.000 0.479 199 T N -3.719 110.988 114.554 0.255 0.000 3.069 199 T HA 0.107 4.428 4.350 -0.049 0.000 0.252 199 T C 0.461 175.255 174.700 0.156 0.000 1.053 199 T CA 0.138 62.376 62.100 0.230 0.000 0.964 199 T CB -0.171 68.842 68.868 0.241 0.000 1.005 199 T HN 0.728 nan 8.240 nan 0.000 0.532 200 T N -1.017 113.475 114.554 -0.103 0.000 2.916 200 T HA 0.656 4.976 4.350 -0.049 0.000 0.292 200 T C -3.335 170.769 174.700 -0.994 0.000 1.064 200 T CA -2.427 59.269 62.100 -0.673 0.000 1.011 200 T CB 1.459 70.022 68.868 -0.509 0.000 1.152 200 T HN -0.238 nan 8.240 nan 0.000 0.510 201 P HA 0.125 nan 4.420 nan 0.000 0.265 201 P C -1.645 174.980 177.300 -1.125 0.000 1.187 201 P CA -0.956 61.029 63.100 -1.859 0.000 0.766 201 P CB 0.104 30.026 31.700 -2.963 0.000 0.820 202 P HA 0.070 nan 4.420 nan 0.000 0.253 202 P C 0.133 177.172 177.300 -0.435 0.000 1.281 202 P CA 0.241 62.912 63.100 -0.715 0.000 0.792 202 P CB -0.120 31.416 31.700 -0.273 0.000 1.193 203 L N -2.556 118.430 121.223 -0.396 0.000 3.839 203 L HA -0.211 4.100 4.340 -0.049 0.000 0.416 203 L C 0.419 177.255 176.870 -0.057 0.000 1.195 203 L CA 0.133 54.872 54.840 -0.169 0.000 0.946 203 L CB -2.273 39.708 42.059 -0.131 0.000 1.891 203 L HN 0.110 nan 8.230 nan 0.000 0.963 204 L N 0.733 121.915 121.223 -0.069 0.000 2.490 204 L HA 0.033 4.344 4.340 -0.049 0.000 0.274 204 L C 1.254 178.124 176.870 0.001 0.000 1.201 204 L CA 0.324 55.143 54.840 -0.035 0.000 0.869 204 L CB 0.258 42.274 42.059 -0.072 0.000 1.123 204 L HN 0.165 nan 8.230 nan 0.000 0.484 205 E N 2.444 122.652 120.200 0.014 0.000 2.110 205 E HA 0.060 4.381 4.350 -0.049 0.000 0.300 205 E C 0.240 176.847 176.600 0.012 0.000 1.278 205 E CA -0.242 56.181 56.400 0.039 0.000 1.365 205 E CB 0.043 29.773 29.700 0.049 0.000 1.283 205 E HN 0.705 nan 8.360 nan 0.000 0.490 206 C N -1.182 118.114 119.300 -0.007 0.000 3.115 206 C HA 0.411 4.841 4.460 -0.049 0.000 0.277 206 C C 0.408 175.378 174.990 -0.033 0.000 1.460 206 C CA -0.670 58.327 59.018 -0.035 0.000 1.789 206 C CB -1.016 26.671 27.740 -0.088 0.000 2.674 206 C HN 0.128 nan 8.230 nan 0.000 0.582 207 V N 1.762 121.649 119.914 -0.045 0.000 2.513 207 V HA 0.491 4.582 4.120 -0.049 0.000 0.299 207 V C 0.096 176.072 176.094 -0.195 0.000 1.035 207 V CA 0.258 62.451 62.300 -0.178 0.000 0.889 207 V CB 1.771 33.378 31.823 -0.360 0.000 0.988 207 V HN 0.426 nan 8.190 nan 0.000 0.440 208 T N 4.185 118.582 114.554 -0.262 0.000 2.753 208 T HA 0.319 4.639 4.350 -0.049 0.000 0.297 208 T C -0.554 173.919 174.700 -0.378 0.000 0.981 208 T CA -0.052 61.902 62.100 -0.242 0.000 0.956 208 T CB 0.129 68.867 68.868 -0.217 0.000 0.936 208 T HN 0.576 nan 8.240 nan 0.000 0.463 209 W N 3.492 124.563 121.300 -0.382 0.000 2.272 209 W HA 0.563 5.191 4.660 -0.053 0.000 0.318 209 W C -0.004 176.377 176.519 -0.230 0.000 1.255 209 W CA -0.735 56.400 57.345 -0.349 0.000 1.200 209 W CB 0.613 29.708 29.460 -0.609 0.000 1.170 209 W HN 0.459 nan 8.180 nan 0.000 0.549 210 I N 4.613 125.216 120.570 0.055 0.000 2.466 210 I HA 0.198 4.338 4.170 -0.049 0.000 0.279 210 I C -0.865 175.313 176.117 0.102 0.000 1.033 210 I CA -0.816 60.472 61.300 -0.020 0.000 1.123 210 I CB 0.881 38.693 38.000 -0.313 0.000 1.237 210 I HN -0.093 nan 8.210 nan 0.000 0.460 211 V N 6.854 126.908 119.914 0.234 0.000 2.370 211 V HA 0.397 4.488 4.120 -0.049 0.000 0.283 211 V C 0.315 176.571 176.094 0.270 0.000 1.023 211 V CA -0.607 61.803 62.300 0.183 0.000 0.857 211 V CB 1.765 33.679 31.823 0.152 0.000 0.985 211 V HN 0.484 nan 8.190 nan 0.000 0.443 212 L N 4.384 125.670 121.223 0.105 0.000 2.380 212 L HA 0.326 4.636 4.340 -0.049 0.000 0.273 212 L C 1.646 178.596 176.870 0.133 0.000 1.138 212 L CA -0.135 54.750 54.840 0.076 0.000 0.832 212 L CB 0.596 42.660 42.059 0.008 0.000 1.124 212 L HN 0.709 nan 8.230 nan 0.000 0.454 213 K N 2.251 122.578 120.400 -0.121 0.000 2.097 213 K HA -0.088 4.203 4.320 -0.049 0.000 0.205 213 K C 0.651 177.258 176.600 0.011 0.000 1.050 213 K CA 1.037 57.179 56.287 -0.242 0.000 0.938 213 K CB 0.258 32.265 32.500 -0.822 0.000 0.718 213 K HN 0.619 nan 8.250 nan 0.000 0.442 214 E N 1.791 121.965 120.200 -0.043 0.000 2.167 214 E HA 0.180 4.501 4.350 -0.049 0.000 0.284 214 E C -2.442 174.188 176.600 0.050 0.000 1.016 214 E CA -2.736 53.663 56.400 -0.003 0.000 0.817 214 E CB 1.201 30.869 29.700 -0.054 0.000 1.080 214 E HN 0.100 nan 8.360 nan 0.000 0.397 215 P HA 0.189 nan 4.420 nan 0.000 0.276 215 P C -0.553 176.781 177.300 0.056 0.000 1.252 215 P CA -0.262 62.864 63.100 0.043 0.000 0.802 215 P CB 0.556 32.244 31.700 -0.020 0.000 1.035 216 I N -2.750 117.863 120.570 0.072 0.000 2.607 216 I HA 0.588 4.729 4.170 -0.049 0.000 0.305 216 I C -0.342 175.826 176.117 0.084 0.000 0.995 216 I CA -0.663 60.681 61.300 0.074 0.000 1.148 216 I CB 1.850 39.901 38.000 0.085 0.000 1.323 216 I HN 0.025 nan 8.210 nan 0.000 0.461 217 S N 3.222 118.963 115.700 0.068 0.000 2.541 217 S HA 0.657 5.098 4.470 -0.049 0.000 0.283 217 S C -0.210 174.417 174.600 0.044 0.000 1.196 217 S CA -0.668 57.568 58.200 0.060 0.000 1.062 217 S CB 1.704 64.930 63.200 0.044 0.000 1.009 217 S HN 0.626 nan 8.310 nan 0.000 0.502 218 V N 0.742 120.669 119.914 0.022 0.000 3.001 218 V HA 0.894 4.985 4.120 -0.049 0.000 0.314 218 V C 0.048 176.115 176.094 -0.045 0.000 1.099 218 V CA -1.064 61.222 62.300 -0.024 0.000 0.989 218 V CB 1.614 33.388 31.823 -0.081 0.000 1.040 218 V HN 0.855 nan 8.190 nan 0.000 0.434 219 S N 1.154 116.816 115.700 -0.064 0.000 2.652 219 S HA 0.331 4.771 4.470 -0.049 0.000 0.270 219 S C 1.340 175.881 174.600 -0.099 0.000 1.243 219 S CA 0.363 58.527 58.200 -0.060 0.000 0.999 219 S CB 1.289 64.462 63.200 -0.045 0.000 0.973 219 S HN 1.401 nan 8.310 nan 0.000 0.544 220 S N 0.758 116.414 115.700 -0.072 0.000 2.370 220 S HA -0.164 4.277 4.470 -0.049 0.000 0.226 220 S C 1.539 176.077 174.600 -0.103 0.000 1.033 220 S CA 1.859 60.013 58.200 -0.078 0.000 1.011 220 S CB -0.855 62.318 63.200 -0.045 0.000 0.852 220 S HN 0.804 nan 8.310 nan 0.000 0.457 221 E N 1.114 121.261 120.200 -0.088 0.000 2.110 221 E HA -0.102 4.218 4.350 -0.049 0.000 0.193 221 E C 2.357 178.873 176.600 -0.140 0.000 0.988 221 E CA 1.197 57.543 56.400 -0.090 0.000 0.804 221 E CB -0.258 29.404 29.700 -0.063 0.000 0.745 221 E HN 0.632 nan 8.360 nan 0.000 0.458 222 Q N 0.016 119.712 119.800 -0.174 0.000 2.020 222 Q HA -0.119 4.192 4.340 -0.049 0.000 0.202 222 Q C 2.265 177.961 176.000 -0.506 0.000 0.982 222 Q CA 1.532 57.176 55.803 -0.265 0.000 0.838 222 Q CB -0.134 28.466 28.738 -0.231 0.000 0.899 222 Q HN 0.181 nan 8.270 nan 0.000 0.423 223 V N 1.249 120.848 119.914 -0.525 0.000 2.490 223 V HA -0.241 3.850 4.120 -0.049 0.000 0.250 223 V C 2.199 178.042 176.094 -0.417 0.000 1.061 223 V CA 1.305 63.191 62.300 -0.690 0.000 1.064 223 V CB -0.490 31.093 31.823 -0.399 0.000 0.670 223 V HN 0.332 nan 8.190 nan 0.000 0.461 224 L N -0.382 120.701 121.223 -0.232 0.000 2.042 224 L HA -0.232 4.079 4.340 -0.049 0.000 0.210 224 L C 2.595 179.403 176.870 -0.104 0.000 1.076 224 L CA 1.803 56.571 54.840 -0.120 0.000 0.749 224 L CB -0.565 41.447 42.059 -0.078 0.000 0.893 224 L HN 0.279 nan 8.230 nan 0.000 0.432 225 K N -0.859 119.466 120.400 -0.126 0.000 2.209 225 K HA -0.153 4.138 4.320 -0.049 0.000 0.204 225 K C 2.025 178.606 176.600 -0.031 0.000 1.048 225 K CA 1.061 57.304 56.287 -0.073 0.000 0.940 225 K CB -0.149 32.307 32.500 -0.072 0.000 0.729 225 K HN 0.116 nan 8.250 nan 0.000 0.451 226 F N 1.441 121.149 119.950 -0.403 0.000 2.171 226 F HA -0.086 4.419 4.527 -0.037 0.000 0.300 226 F C 1.924 177.496 175.800 -0.380 0.000 1.090 226 F CA 1.060 58.655 58.000 -0.675 0.000 1.293 226 F CB -0.562 37.651 39.000 -1.311 0.000 1.013 226 F HN -0.065 nan 8.300 nan 0.000 0.486 227 R N 0.349 120.863 120.500 0.023 0.000 2.339 227 R HA -0.060 4.251 4.340 -0.049 0.000 0.199 227 R C 1.450 177.821 176.300 0.118 0.000 1.018 227 R CA 0.429 56.649 56.100 0.200 0.000 1.036 227 R CB -0.220 30.174 30.300 0.158 0.000 0.899 227 R HN 0.310 nan 8.270 nan 0.000 0.473 228 K N 0.200 120.628 120.400 0.046 0.000 2.367 228 K HA 0.157 4.448 4.320 -0.049 0.000 0.194 228 K C 0.552 177.153 176.600 0.002 0.000 1.027 228 K CA 0.052 56.347 56.287 0.013 0.000 1.075 228 K CB 0.431 32.921 32.500 -0.017 0.000 0.845 228 K HN 0.083 nan 8.250 nan 0.000 0.529 229 L N 1.276 122.510 121.223 0.019 0.000 2.476 229 L HA 0.072 4.382 4.340 -0.049 0.000 0.255 229 L C 0.049 176.903 176.870 -0.027 0.000 1.218 229 L CA -0.025 54.816 54.840 0.002 0.000 0.819 229 L CB 0.385 42.484 42.059 0.067 0.000 1.119 229 L HN 0.133 nan 8.230 nan 0.000 0.485 230 N N -0.728 117.949 118.700 -0.039 0.000 2.272 230 N HA 0.282 4.993 4.740 -0.049 0.000 0.305 230 N C -0.124 175.369 175.510 -0.027 0.000 1.103 230 N CA -0.715 52.312 53.050 -0.039 0.000 0.791 230 N CB 1.809 40.302 38.487 0.010 0.000 1.356 230 N HN 0.328 nan 8.380 nan 0.000 0.486 231 F N 0.486 120.450 119.950 0.024 0.000 2.234 231 F HA -0.024 4.452 4.527 -0.085 0.000 0.296 231 F C 1.673 177.437 175.800 -0.060 0.000 1.089 231 F CA 0.310 58.294 58.000 -0.026 0.000 1.343 231 F CB -0.242 38.754 39.000 -0.006 0.000 1.040 231 F HN 0.501 nan 8.300 nan 0.000 0.498 232 N N 0.810 119.610 118.700 0.166 0.000 2.354 232 N HA 0.157 4.867 4.740 -0.049 0.000 0.246 232 N C 0.424 175.954 175.510 0.033 0.000 1.285 232 N CA 0.328 53.424 53.050 0.077 0.000 0.925 232 N CB 0.621 39.151 38.487 0.072 0.000 1.174 232 N HN 0.110 nan 8.380 nan 0.000 0.478 233 G N -0.813 107.997 108.800 0.015 0.000 2.477 233 G HA2 0.147 4.078 3.960 -0.049 0.000 0.304 233 G HA3 0.147 4.078 3.960 -0.049 0.000 0.304 233 G C -0.482 174.421 174.900 0.005 0.000 1.175 233 G CA -0.594 44.506 45.100 0.001 0.000 0.907 233 G HN 0.743 nan 8.290 nan 0.000 0.509 234 E N -0.548 119.651 120.200 -0.002 0.000 2.452 234 E HA 0.304 4.625 4.350 -0.049 0.000 0.261 234 E C 1.364 177.965 176.600 0.002 0.000 0.987 234 E CA 1.039 57.438 56.400 -0.001 0.000 0.926 234 E CB 0.064 29.760 29.700 -0.006 0.000 0.934 234 E HN 1.053 nan 8.360 nan 0.000 0.452 235 G N 3.415 112.217 108.800 0.004 0.000 2.155 235 G HA2 -0.307 3.624 3.960 -0.049 0.000 0.257 235 G HA3 -0.307 3.624 3.960 -0.049 0.000 0.257 235 G C -0.127 174.778 174.900 0.008 0.000 0.983 235 G CA 0.616 45.718 45.100 0.005 0.000 0.676 235 G HN 0.585 nan 8.290 nan 0.000 0.528 236 E N 0.442 120.649 120.200 0.012 0.000 2.232 236 E HA 0.530 4.851 4.350 -0.049 0.000 0.264 236 E C -2.352 174.261 176.600 0.023 0.000 0.973 236 E CA -2.199 54.212 56.400 0.017 0.000 0.849 236 E CB 1.264 30.977 29.700 0.021 0.000 1.198 236 E HN 0.115 nan 8.360 nan 0.000 0.407 237 P HA -0.033 nan 4.420 nan 0.000 0.268 237 P C -0.828 176.500 177.300 0.046 0.000 1.204 237 P CA 0.114 63.233 63.100 0.032 0.000 0.768 237 P CB 0.412 32.131 31.700 0.031 0.000 0.842 238 E N 2.369 122.597 120.200 0.047 0.000 2.299 238 E HA 0.048 4.369 4.350 -0.049 0.000 0.272 238 E C -0.636 176.013 176.600 0.081 0.000 1.043 238 E CA -0.155 56.279 56.400 0.057 0.000 0.895 238 E CB 0.236 29.961 29.700 0.042 0.000 1.011 238 E HN 0.369 nan 8.360 nan 0.000 0.432 239 E N 5.183 125.451 120.200 0.114 0.000 2.235 239 E HA 0.243 4.564 4.350 -0.049 0.000 0.252 239 E C -0.543 176.156 176.600 0.165 0.000 0.886 239 E CA -0.463 56.045 56.400 0.181 0.000 0.767 239 E CB 1.253 31.117 29.700 0.273 0.000 1.205 239 E HN 0.449 nan 8.360 nan 0.000 0.421 240 L N 2.693 123.979 121.223 0.104 0.000 2.485 240 L HA 0.132 4.442 4.340 -0.049 0.000 0.275 240 L C 0.617 177.364 176.870 -0.205 0.000 1.207 240 L CA 0.160 55.004 54.840 0.006 0.000 0.855 240 L CB 0.322 42.413 42.059 0.054 0.000 1.114 240 L HN 0.571 nan 8.230 nan 0.000 0.485 241 M N 5.626 124.979 119.600 -0.412 0.000 2.557 241 M HA 0.334 4.785 4.480 -0.049 0.000 0.328 241 M C -0.849 175.238 176.300 -0.356 0.000 1.423 241 M CA -0.324 54.366 55.300 -1.017 0.000 1.418 241 M CB -0.092 32.163 32.600 -0.574 0.000 1.381 241 M HN 0.445 nan 8.290 nan 0.000 0.467 242 V N 1.122 120.853 119.914 -0.305 0.000 3.049 242 V HA 0.549 4.640 4.120 -0.049 0.000 0.309 242 V C -0.544 175.542 176.094 -0.013 0.000 1.148 242 V CA -0.952 61.334 62.300 -0.025 0.000 0.990 242 V CB 1.963 33.889 31.823 0.171 0.000 1.039 242 V HN 0.750 nan 8.190 nan 0.000 0.430 243 D N 2.413 122.817 120.400 0.007 0.000 2.699 243 D HA -0.147 4.464 4.640 -0.049 0.000 0.239 243 D C 0.176 176.256 176.300 -0.367 0.000 1.136 243 D CA 1.396 55.420 54.000 0.039 0.000 0.668 243 D CB -0.875 39.952 40.800 0.044 0.000 1.060 243 D HN 1.083 nan 8.370 nan 0.000 0.429 244 N N 0.505 118.915 118.700 -0.485 0.000 2.994 244 N HA 0.099 4.809 4.740 -0.049 0.000 0.306 244 N C -0.147 175.064 175.510 -0.497 0.000 1.348 244 N CA -0.582 51.771 53.050 -1.163 0.000 1.109 244 N CB -0.433 37.585 38.487 -0.781 0.000 1.415 244 N HN 0.440 nan 8.380 nan 0.000 0.529 245 W N -0.497 120.674 121.300 -0.214 0.000 2.819 245 W HA 0.533 5.163 4.660 -0.050 0.000 0.337 245 W C -0.611 176.028 176.519 0.200 0.000 1.077 245 W CA -1.060 56.335 57.345 0.083 0.000 1.226 245 W CB 0.811 30.311 29.460 0.067 0.000 1.419 245 W HN -0.099 nan 8.180 nan 0.000 0.502 246 R N 3.772 124.511 120.500 0.400 0.000 2.349 246 R HA 0.414 4.725 4.340 -0.049 0.000 0.299 246 R C -2.147 174.313 176.300 0.267 0.000 1.027 246 R CA -1.444 54.773 56.100 0.195 0.000 0.958 246 R CB 1.214 31.635 30.300 0.203 0.000 1.047 246 R HN 0.126 nan 8.270 nan 0.000 0.468 247 P HA 0.046 nan 4.420 nan 0.000 0.272 247 P C -1.027 176.317 177.300 0.075 0.000 1.240 247 P CA -0.281 62.958 63.100 0.231 0.000 0.791 247 P CB 0.559 32.326 31.700 0.112 0.000 0.978 248 A N 2.134 124.981 122.820 0.044 0.000 2.540 248 A HA 0.118 4.409 4.320 -0.049 0.000 0.239 248 A C 0.376 177.937 177.584 -0.038 0.000 1.061 248 A CA 0.224 52.239 52.037 -0.036 0.000 0.758 248 A CB -0.459 18.511 19.000 -0.050 0.000 0.991 248 A HN 0.425 nan 8.150 nan 0.000 0.502 249 Q N 1.293 121.062 119.800 -0.052 0.000 2.241 249 Q HA 0.490 4.801 4.340 -0.049 0.000 0.262 249 Q C -2.480 173.495 176.000 -0.042 0.000 1.014 249 Q CA -2.045 53.737 55.803 -0.035 0.000 0.885 249 Q CB 0.592 29.323 28.738 -0.011 0.000 1.311 249 Q HN 0.532 nan 8.270 nan 0.000 0.461 250 P HA 0.011 nan 4.420 nan 0.000 0.268 250 P C 0.546 177.829 177.300 -0.027 0.000 1.205 250 P CA -0.180 62.901 63.100 -0.031 0.000 0.771 250 P CB 0.630 32.318 31.700 -0.020 0.000 0.858 251 L N 3.021 124.219 121.223 -0.042 0.000 2.156 251 L HA -0.089 4.222 4.340 -0.049 0.000 0.208 251 L C 1.290 178.159 176.870 -0.002 0.000 1.095 251 L CA 1.588 56.402 54.840 -0.043 0.000 0.770 251 L CB -0.828 41.187 42.059 -0.073 0.000 0.914 251 L HN 0.483 nan 8.230 nan 0.000 0.439 252 K N -1.070 119.329 120.400 -0.002 0.000 1.882 252 K HA -0.392 3.899 4.320 -0.049 0.000 0.199 252 K C 0.530 177.141 176.600 0.017 0.000 1.562 252 K CA 1.776 58.069 56.287 0.011 0.000 0.515 252 K CB -1.244 31.269 32.500 0.022 0.000 0.682 252 K HN 0.308 nan 8.250 nan 0.000 0.843 253 N N 1.582 120.299 118.700 0.029 0.000 2.843 253 N HA 0.063 4.774 4.740 -0.049 0.000 0.284 253 N C -0.888 174.649 175.510 0.046 0.000 1.274 253 N CA -0.009 53.060 53.050 0.032 0.000 1.045 253 N CB 0.170 38.676 38.487 0.032 0.000 1.370 253 N HN 0.134 nan 8.380 nan 0.000 0.525 254 R N 0.029 120.559 120.500 0.049 0.000 2.854 254 R HA 0.316 4.627 4.340 -0.049 0.000 0.271 254 R C -0.820 175.516 176.300 0.061 0.000 0.996 254 R CA -0.811 55.336 56.100 0.078 0.000 0.961 254 R CB 1.841 32.219 30.300 0.130 0.000 1.182 254 R HN 0.216 nan 8.270 nan 0.000 0.479 255 Q N 2.216 122.066 119.800 0.082 0.000 2.342 255 Q HA 0.461 4.772 4.340 -0.049 0.000 0.267 255 Q C -1.181 174.881 176.000 0.103 0.000 1.038 255 Q CA -0.610 55.233 55.803 0.065 0.000 0.832 255 Q CB 1.499 30.271 28.738 0.057 0.000 1.323 255 Q HN 0.542 nan 8.270 nan 0.000 0.448 256 I N 3.352 123.965 120.570 0.072 0.000 2.353 256 I HA 0.345 4.486 4.170 -0.049 0.000 0.293 256 I C -0.239 175.963 176.117 0.142 0.000 0.992 256 I CA -0.642 60.732 61.300 0.124 0.000 1.268 256 I CB 1.377 39.386 38.000 0.015 0.000 1.387 256 I HN 0.551 nan 8.210 nan 0.000 0.478 257 K N 4.849 125.363 120.400 0.190 0.000 2.156 257 K HA 0.790 5.080 4.320 -0.049 0.000 0.254 257 K C -0.736 175.954 176.600 0.150 0.000 0.950 257 K CA -0.697 55.663 56.287 0.121 0.000 0.849 257 K CB 2.250 34.798 32.500 0.080 0.000 1.100 257 K HN 0.667 nan 8.250 nan 0.000 0.434 258 A N 0.670 123.487 122.820 -0.005 0.000 2.337 258 A HA 0.302 4.593 4.320 -0.049 0.000 0.329 258 A C 0.586 177.955 177.584 -0.357 0.000 1.146 258 A CA -0.649 51.240 52.037 -0.246 0.000 0.800 258 A CB 1.031 19.730 19.000 -0.502 0.000 1.220 258 A HN 0.767 nan 8.150 nan 0.000 0.472 259 S N 0.486 115.867 115.700 -0.531 0.000 2.593 259 S HA 0.357 4.798 4.470 -0.049 0.000 0.217 259 S C 0.134 174.733 174.600 -0.001 0.000 0.966 259 S CA 0.286 58.209 58.200 -0.462 0.000 0.914 259 S CB -0.841 61.746 63.200 -1.021 0.000 0.776 259 S HN 1.168 nan 8.310 nan 0.000 0.523 260 F N 0.134 120.062 119.950 -0.036 0.000 2.692 260 F HA 0.863 5.360 4.527 -0.049 0.000 0.320 260 F C -0.791 174.925 175.800 -0.141 0.000 1.123 260 F CA -1.482 56.479 58.000 -0.065 0.000 0.961 260 F CB 1.041 39.922 39.000 -0.198 0.000 1.383 260 F HN 0.019 nan 8.300 nan 0.000 0.483 261 K N 0.000 120.262 120.400 -0.231 0.000 2.780 261 K HA 0.000 4.291 4.320 -0.049 0.000 0.191 261 K CA 0.000 56.102 56.287 -0.308 0.000 0.838 261 K CB 0.000 32.149 32.500 -0.585 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543