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 2e2n_1_A DATA FIRST_RESID 1 DATA SEQUENCE MMIIVGVDAG GTKTKAVAYD cEGNFIGEGS SGPGNYHNVG LTRAIENIKE DATA SEQUENCE AVKIAAKGEA DVVGMGVAGL DSKFDWENFT PLASLIAPKV IIQHDGVIAL DATA SEQUENCE FAETLGEPGV VVIAGTGSVV EGYNGKEFLR VGGRGWLLSD DGSAYWVGRK DATA SEQUENCE ALRKVLKMMD GLENKTILYN KVLKTINVKD LDELVMWSYT SSCQIDLVAS DATA SEQUENCE IAKAVDEAAN EGDTVAMDIL KQGAELLASQ AVYLARKIGT NKVYLKGGMF DATA SEQUENCE RSNIYHKFFT LYLEKEGIIS DLGKRSPEIG AVILAYKEVG cDIKKLIS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 M N 1.832 121.431 119.600 -0.001 0.000 2.180 2 M HA 0.626 5.107 4.480 0.001 0.000 0.358 2 M C -1.513 174.798 176.300 0.019 0.000 1.233 2 M CA -0.330 54.971 55.300 0.001 0.000 1.114 2 M CB 0.514 33.106 32.600 -0.013 0.000 1.594 2 M HN 0.533 nan 8.290 nan 0.000 0.467 3 I N 6.831 127.413 120.570 0.021 0.000 2.330 3 I HA 0.340 4.511 4.170 0.001 0.000 0.289 3 I C -0.779 175.374 176.117 0.060 0.000 1.001 3 I CA -0.420 60.900 61.300 0.033 0.000 1.193 3 I CB 1.007 39.010 38.000 0.006 0.000 1.345 3 I HN 0.674 nan 8.210 nan 0.000 0.461 4 I N 7.085 127.724 120.570 0.116 0.000 2.378 4 I HA 0.408 4.579 4.170 0.001 0.000 0.291 4 I C -0.538 175.684 176.117 0.175 0.000 0.992 4 I CA -0.816 60.580 61.300 0.161 0.000 1.154 4 I CB 1.901 40.056 38.000 0.259 0.000 1.315 4 I HN 0.175 nan 8.210 nan 0.000 0.448 5 V N 4.800 124.793 119.914 0.132 0.000 2.495 5 V HA 0.615 4.736 4.120 0.001 0.000 0.298 5 V C 0.435 176.602 176.094 0.122 0.000 1.031 5 V CA -0.570 61.803 62.300 0.121 0.000 0.871 5 V CB 1.731 33.596 31.823 0.070 0.000 0.988 5 V HN 0.887 nan 8.190 nan 0.000 0.432 6 G N 3.220 112.103 108.800 0.137 0.000 2.368 6 G HA2 0.620 4.581 3.960 0.001 0.000 0.320 6 G HA3 0.620 4.581 3.960 0.001 0.000 0.320 6 G C -1.056 173.897 174.900 0.088 0.000 1.158 6 G CA -0.388 44.775 45.100 0.105 0.000 0.912 6 G HN 0.555 nan 8.290 nan 0.000 0.456 7 V N 2.154 122.107 119.914 0.065 0.000 2.604 7 V HA 0.387 4.508 4.120 0.001 0.000 0.305 7 V C -1.034 175.082 176.094 0.036 0.000 1.043 7 V CA -0.804 61.528 62.300 0.054 0.000 0.888 7 V CB 2.126 33.982 31.823 0.055 0.000 0.995 7 V HN 0.783 nan 8.190 nan 0.000 0.429 8 D N 3.679 124.098 120.400 0.032 0.000 2.472 8 D HA 0.553 5.194 4.640 0.001 0.000 0.234 8 D C -0.019 176.290 176.300 0.014 0.000 1.088 8 D CA -0.203 53.807 54.000 0.015 0.000 0.882 8 D CB 1.380 42.190 40.800 0.017 0.000 1.037 8 D HN 0.762 nan 8.370 nan 0.000 0.520 9 A N 3.298 126.121 122.820 0.004 0.000 2.506 9 A HA 0.654 4.975 4.320 0.001 0.000 0.320 9 A C 0.707 178.279 177.584 -0.019 0.000 1.424 9 A CA -0.241 51.799 52.037 0.005 0.000 1.044 9 A CB 0.308 19.319 19.000 0.019 0.000 1.140 9 A HN 0.539 nan 8.150 nan 0.000 0.538 10 G N 0.665 109.462 108.800 -0.006 0.000 2.613 10 G HA2 0.457 4.418 3.960 0.001 0.000 0.303 10 G HA3 0.457 4.418 3.960 0.001 0.000 0.303 10 G C 0.935 175.832 174.900 -0.006 0.000 1.312 10 G CA -0.013 45.081 45.100 -0.010 0.000 1.036 10 G HN 0.833 nan 8.290 nan 0.000 0.513 11 G N -1.733 107.064 108.800 -0.005 0.000 2.511 11 G HA2 0.093 4.054 3.960 0.001 0.000 0.217 11 G HA3 0.093 4.054 3.960 0.001 0.000 0.217 11 G C 1.246 176.149 174.900 0.005 0.000 1.133 11 G CA 1.641 46.740 45.100 -0.001 0.000 0.792 11 G HN 0.560 nan 8.290 nan 0.000 0.539 12 T N -0.656 113.902 114.554 0.006 0.000 3.056 12 T HA 0.220 4.570 4.350 0.001 0.000 0.241 12 T C 0.669 175.376 174.700 0.012 0.000 1.006 12 T CA 0.710 62.815 62.100 0.009 0.000 1.115 12 T CB 0.308 69.181 68.868 0.008 0.000 0.939 12 T HN 0.573 nan 8.240 nan 0.000 0.462 13 K N 0.052 120.460 120.400 0.013 0.000 2.548 13 K HA 0.626 4.947 4.320 0.001 0.000 0.282 13 K C -1.800 174.811 176.600 0.019 0.000 1.006 13 K CA -0.882 55.415 56.287 0.017 0.000 0.892 13 K CB 1.591 34.101 32.500 0.016 0.000 1.499 13 K HN -0.242 nan 8.250 nan 0.000 0.433 14 T N 0.980 115.548 114.554 0.024 0.000 2.812 14 T HA 0.385 4.736 4.350 0.001 0.000 0.282 14 T C -1.402 173.317 174.700 0.031 0.000 0.990 14 T CA -0.611 61.506 62.100 0.028 0.000 0.960 14 T CB 1.265 70.155 68.868 0.035 0.000 0.948 14 T HN 0.523 nan 8.240 nan 0.000 0.438 15 K N 2.150 122.570 120.400 0.034 0.000 2.270 15 K HA 0.826 5.146 4.320 0.001 0.000 0.255 15 K C -1.280 175.352 176.600 0.053 0.000 0.936 15 K CA -0.638 55.674 56.287 0.042 0.000 0.809 15 K CB 1.418 33.942 32.500 0.040 0.000 1.131 15 K HN 0.681 nan 8.250 nan 0.000 0.427 16 A N 2.803 125.660 122.820 0.061 0.000 2.414 16 A HA 0.738 5.058 4.320 0.001 0.000 0.306 16 A C -1.243 176.401 177.584 0.100 0.000 1.054 16 A CA -0.535 51.545 52.037 0.072 0.000 0.724 16 A CB 1.332 20.364 19.000 0.052 0.000 1.267 16 A HN 0.799 nan 8.150 nan 0.000 0.418 17 V N -1.137 118.860 119.914 0.138 0.000 2.709 17 V HA 0.953 5.073 4.120 0.001 0.000 0.308 17 V C -0.099 176.092 176.094 0.162 0.000 1.062 17 V CA -0.381 62.039 62.300 0.200 0.000 0.901 17 V CB 1.081 33.120 31.823 0.360 0.000 1.003 17 V HN 1.883 nan 8.190 nan 0.000 0.425 18 A N 3.686 126.482 122.820 -0.040 0.000 2.350 18 A HA 0.980 5.301 4.320 0.001 0.000 0.324 18 A C -1.386 176.052 177.584 -0.244 0.000 1.118 18 A CA -0.647 51.351 52.037 -0.064 0.000 0.783 18 A CB 1.278 20.191 19.000 -0.145 0.000 1.236 18 A HN 1.029 nan 8.150 nan 0.000 0.457 19 Y N 0.007 120.328 120.300 0.034 0.000 2.615 19 Y HA 0.428 4.979 4.550 0.001 0.000 0.341 19 Y C -0.025 175.936 175.900 0.101 0.000 1.089 19 Y CA -0.782 57.370 58.100 0.086 0.000 1.049 19 Y CB 1.851 40.413 38.460 0.170 0.000 1.296 19 Y HN 0.875 nan 8.280 nan 0.000 0.470 20 D N -1.160 119.402 120.400 0.270 0.000 2.507 20 D HA 0.080 4.720 4.640 0.001 0.000 0.280 20 D C 0.724 177.144 176.300 0.199 0.000 1.219 20 D CA -0.452 53.647 54.000 0.165 0.000 1.085 20 D CB 0.164 41.020 40.800 0.094 0.000 1.134 20 D HN 0.562 nan 8.370 nan 0.000 0.583 21 c N -0.957 117.673 118.600 0.050 0.000 2.618 21 c HA 0.132 4.702 4.570 0.001 0.000 0.264 21 c C 1.016 175.078 174.090 -0.046 0.000 1.334 21 c CA 0.022 56.276 56.329 -0.124 0.000 1.731 21 c CB -1.417 40.996 42.510 -0.162 0.000 1.852 21 c HN 0.365 nan 8.230 nan 0.000 0.566 22 E N -0.004 120.247 120.200 0.085 0.000 2.451 22 E HA 0.209 4.560 4.350 0.001 0.000 0.194 22 E C 1.555 178.265 176.600 0.183 0.000 1.027 22 E CA 0.724 57.186 56.400 0.104 0.000 0.914 22 E CB 0.046 29.790 29.700 0.073 0.000 1.054 22 E HN 0.685 nan 8.360 nan 0.000 0.461 23 G N 1.817 110.799 108.800 0.302 0.000 2.162 23 G HA2 -0.302 3.658 3.960 0.001 0.000 0.260 23 G HA3 -0.302 3.658 3.960 0.001 0.000 0.260 23 G C 0.053 175.175 174.900 0.371 0.000 0.976 23 G CA 0.159 45.431 45.100 0.287 0.000 0.655 23 G HN 0.342 nan 8.290 nan 0.000 0.533 24 N N 0.028 118.936 118.700 0.345 0.000 2.444 24 N HA 0.504 5.245 4.740 0.001 0.000 0.271 24 N C -0.109 175.580 175.510 0.299 0.000 1.069 24 N CA -0.620 52.605 53.050 0.291 0.000 0.965 24 N CB 0.757 39.337 38.487 0.155 0.000 1.092 24 N HN 0.222 nan 8.380 nan 0.000 0.476 25 F N 2.779 122.733 119.950 0.006 0.000 2.529 25 F HA 0.166 4.693 4.527 0.001 0.000 0.365 25 F C 0.657 176.288 175.800 -0.282 0.000 1.102 25 F CA 0.045 57.757 58.000 -0.480 0.000 1.271 25 F CB 0.342 39.131 39.000 -0.351 0.000 1.120 25 F HN 0.515 nan 8.300 nan 0.000 0.579 26 I N 2.948 122.867 120.570 -1.085 0.000 3.194 26 I HA 0.359 4.529 4.170 0.001 0.000 0.271 26 I C 1.052 176.545 176.117 -1.039 0.000 1.150 26 I CA 0.508 61.355 61.300 -0.756 0.000 1.440 26 I CB 0.171 37.920 38.000 -0.419 0.000 1.276 26 I HN 0.731 nan 8.210 nan 0.000 0.457 27 G N 1.056 108.937 108.800 -1.532 0.000 2.322 27 G HA2 0.382 4.342 3.960 0.001 0.000 0.295 27 G HA3 0.382 4.342 3.960 0.001 0.000 0.295 27 G C -1.935 172.704 174.900 -0.435 0.000 1.369 27 G CA -0.576 43.956 45.100 -0.946 0.000 0.821 27 G HN 0.172 nan 8.290 nan 0.000 0.536 28 E N -1.170 119.018 120.200 -0.020 0.000 2.383 28 E HA 0.754 5.105 4.350 0.001 0.000 0.275 28 E C -0.331 176.300 176.600 0.051 0.000 0.918 28 E CA -1.010 55.453 56.400 0.104 0.000 0.764 28 E CB 2.449 32.300 29.700 0.253 0.000 1.252 28 E HN 1.381 nan 8.360 nan 0.000 0.449 29 G N 0.309 109.137 108.800 0.048 0.000 2.692 29 G HA2 0.590 4.550 3.960 0.001 0.000 0.291 29 G HA3 0.590 4.550 3.960 0.001 0.000 0.291 29 G C -1.340 173.582 174.900 0.036 0.000 1.423 29 G CA -0.692 44.426 45.100 0.031 0.000 0.843 29 G HN 0.417 nan 8.290 nan 0.000 0.486 30 S N -1.030 114.686 115.700 0.028 0.000 2.564 30 S HA 0.895 5.366 4.470 0.001 0.000 0.274 30 S C -0.451 174.162 174.600 0.022 0.000 1.124 30 S CA -0.570 57.646 58.200 0.027 0.000 0.869 30 S CB 2.017 65.233 63.200 0.026 0.000 1.105 30 S HN 0.971 nan 8.310 nan 0.000 0.472 31 S N -0.150 115.563 115.700 0.023 0.000 2.790 31 S HA 0.801 5.272 4.470 0.001 0.000 0.292 31 S C 0.252 174.865 174.600 0.022 0.000 1.197 31 S CA -0.155 58.057 58.200 0.021 0.000 0.851 31 S CB 0.676 63.889 63.200 0.022 0.000 1.217 31 S HN 0.978 nan 8.310 nan 0.000 0.526 32 G N 0.905 109.718 108.800 0.022 0.000 2.583 32 G HA2 0.460 4.420 3.960 0.001 0.000 0.275 32 G HA3 0.460 4.420 3.960 0.001 0.000 0.275 32 G C -2.768 172.148 174.900 0.026 0.000 1.342 32 G CA -1.056 44.057 45.100 0.022 0.000 1.030 32 G HN 0.534 nan 8.290 nan 0.000 0.520 33 P HA 0.093 nan 4.420 nan 0.000 0.264 33 P C 0.668 177.992 177.300 0.040 0.000 1.179 33 P CA 0.788 63.904 63.100 0.026 0.000 0.763 33 P CB 0.801 32.515 31.700 0.023 0.000 0.806 34 G N 1.919 110.739 108.800 0.034 0.000 3.044 34 G HA2 -0.051 3.910 3.960 0.001 0.000 0.223 34 G HA3 -0.051 3.910 3.960 0.001 0.000 0.223 34 G C 0.463 175.381 174.900 0.030 0.000 1.123 34 G CA 0.146 45.279 45.100 0.055 0.000 0.765 34 G HN 0.446 nan 8.290 nan 0.000 0.546 35 N N 1.114 119.817 118.700 0.005 0.000 2.402 35 N HA 0.034 4.774 4.740 0.001 0.000 0.252 35 N C 1.166 176.675 175.510 -0.002 0.000 1.118 35 N CA -0.768 52.265 53.050 -0.028 0.000 0.945 35 N CB 0.540 39.014 38.487 -0.022 0.000 1.147 35 N HN 0.399 nan 8.380 nan 0.000 0.495 36 Y N 3.424 123.644 120.300 -0.134 0.000 2.569 36 Y HA -0.085 4.466 4.550 0.001 0.000 0.293 36 Y C 1.234 177.047 175.900 -0.146 0.000 1.144 36 Y CA 1.219 59.249 58.100 -0.117 0.000 1.321 36 Y CB -0.277 38.125 38.460 -0.097 0.000 0.982 36 Y HN 0.559 nan 8.280 nan 0.000 0.558 37 H N 0.544 119.312 119.070 -0.503 0.000 2.502 37 H HA 0.014 4.571 4.556 0.001 0.000 0.283 37 H C 1.009 176.230 175.328 -0.178 0.000 1.015 37 H CA 1.262 57.044 56.048 -0.442 0.000 1.298 37 H CB -0.044 29.475 29.762 -0.404 0.000 1.411 37 H HN 0.671 nan 8.280 nan 0.000 0.556 38 N N 0.230 118.925 118.700 -0.008 0.000 2.402 38 N HA -0.044 4.696 4.740 0.001 0.000 0.174 38 N C 1.426 176.946 175.510 0.017 0.000 1.027 38 N CA 0.840 53.896 53.050 0.009 0.000 0.891 38 N CB 0.786 39.278 38.487 0.009 0.000 1.016 38 N HN 0.108 nan 8.380 nan 0.000 0.439 39 V N -3.699 116.233 119.914 0.030 0.000 3.382 39 V HA 0.554 4.675 4.120 0.001 0.000 0.296 39 V C 0.409 176.542 176.094 0.064 0.000 1.529 39 V CA -0.113 62.212 62.300 0.043 0.000 1.048 39 V CB 0.124 31.973 31.823 0.044 0.000 0.878 39 V HN 0.165 nan 8.190 nan 0.000 0.442 40 G N 0.143 108.997 108.800 0.090 0.000 2.692 40 G HA2 -0.154 3.806 3.960 0.001 0.000 0.686 40 G HA3 -0.154 3.806 3.960 0.001 0.000 0.686 40 G C -0.047 174.969 174.900 0.192 0.000 1.243 40 G CA -0.052 45.131 45.100 0.138 0.000 0.782 40 G HN 0.384 nan 8.290 nan 0.000 0.625 41 L N 0.484 121.831 121.223 0.207 0.000 1.956 41 L HA -0.149 4.191 4.340 0.001 0.000 0.216 41 L C 3.245 180.134 176.870 0.030 0.000 1.073 41 L CA 2.943 57.828 54.840 0.075 0.000 0.762 41 L CB -0.688 41.330 42.059 -0.070 0.000 0.889 41 L HN 0.886 nan 8.230 nan 0.000 0.433 42 T N -0.963 113.598 114.554 0.011 0.000 2.665 42 T HA -0.305 4.046 4.350 0.001 0.000 0.268 42 T C 1.893 176.600 174.700 0.011 0.000 1.035 42 T CA 1.856 63.952 62.100 -0.007 0.000 1.151 42 T CB -0.321 68.544 68.868 -0.005 0.000 0.862 42 T HN 0.301 nan 8.240 nan 0.000 0.438 43 R N 0.808 121.328 120.500 0.034 0.000 2.096 43 R HA -0.011 4.330 4.340 0.001 0.000 0.235 43 R C 2.574 178.905 176.300 0.052 0.000 1.127 43 R CA 1.292 57.414 56.100 0.037 0.000 0.968 43 R CB -0.402 29.922 30.300 0.041 0.000 0.861 43 R HN 0.386 nan 8.270 nan 0.000 0.440 44 A N 1.338 124.210 122.820 0.087 0.000 1.877 44 A HA -0.123 4.197 4.320 0.001 0.000 0.216 44 A C 2.064 179.715 177.584 0.111 0.000 1.186 44 A CA 1.151 53.264 52.037 0.128 0.000 0.620 44 A CB -0.385 18.751 19.000 0.227 0.000 0.822 44 A HN 0.270 nan 8.150 nan 0.000 0.443 45 I N 0.006 120.607 120.570 0.053 0.000 2.226 45 I HA -0.219 3.952 4.170 0.001 0.000 0.245 45 I C 2.412 178.517 176.117 -0.020 0.000 1.100 45 I CA 1.896 63.173 61.300 -0.040 0.000 1.374 45 I CB -1.379 36.538 38.000 -0.138 0.000 1.057 45 I HN 0.590 nan 8.210 nan 0.000 0.413 46 E N 1.091 121.287 120.200 -0.006 0.000 2.077 46 E HA -0.236 4.114 4.350 0.001 0.000 0.193 46 E C 1.926 178.532 176.600 0.009 0.000 0.989 46 E CA 1.399 57.796 56.400 -0.004 0.000 0.800 46 E CB 0.110 29.811 29.700 0.001 0.000 0.746 46 E HN 0.403 nan 8.360 nan 0.000 0.452 47 N N 0.482 119.197 118.700 0.025 0.000 2.142 47 N HA -0.127 4.614 4.740 0.001 0.000 0.186 47 N C 1.960 177.489 175.510 0.032 0.000 1.023 47 N CA 1.111 54.178 53.050 0.029 0.000 0.852 47 N CB -0.222 38.288 38.487 0.039 0.000 0.998 47 N HN 0.280 nan 8.380 nan 0.000 0.424 48 I N 0.894 121.491 120.570 0.044 0.000 2.226 48 I HA -0.258 3.913 4.170 0.001 0.000 0.245 48 I C 2.334 178.465 176.117 0.023 0.000 1.100 48 I CA 1.035 62.363 61.300 0.047 0.000 1.374 48 I CB -0.159 37.888 38.000 0.079 0.000 1.057 48 I HN 0.046 nan 8.210 nan 0.000 0.413 49 K N 1.476 121.879 120.400 0.005 0.000 2.063 49 K HA -0.249 4.072 4.320 0.001 0.000 0.208 49 K C 1.961 178.561 176.600 -0.000 0.000 1.048 49 K CA 1.774 58.057 56.287 -0.006 0.000 0.928 49 K CB -0.331 32.157 32.500 -0.020 0.000 0.713 49 K HN 0.332 nan 8.250 nan 0.000 0.442 50 E N -0.570 119.632 120.200 0.004 0.000 2.058 50 E HA -0.210 4.141 4.350 0.001 0.000 0.194 50 E C 1.807 178.411 176.600 0.007 0.000 0.997 50 E CA 1.265 57.667 56.400 0.004 0.000 0.801 50 E CB -0.278 29.426 29.700 0.007 0.000 0.746 50 E HN 0.392 nan 8.360 nan 0.000 0.450 51 A N 0.570 123.399 122.820 0.015 0.000 1.883 51 A HA -0.181 4.140 4.320 0.001 0.000 0.217 51 A C 2.439 180.032 177.584 0.016 0.000 1.186 51 A CA 1.748 53.796 52.037 0.019 0.000 0.624 51 A CB -0.855 18.162 19.000 0.029 0.000 0.822 51 A HN 0.242 nan 8.150 nan 0.000 0.444 52 V N 0.149 120.072 119.914 0.016 0.000 2.287 52 V HA -0.294 3.826 4.120 0.001 0.000 0.248 52 V C 2.555 178.648 176.094 -0.002 0.000 1.053 52 V CA 2.477 64.784 62.300 0.012 0.000 1.027 52 V CB -0.686 31.145 31.823 0.013 0.000 0.646 52 V HN 0.691 nan 8.190 nan 0.000 0.447 53 K N -0.155 120.242 120.400 -0.005 0.000 2.063 53 K HA -0.164 4.156 4.320 0.001 0.000 0.208 53 K C 2.060 178.649 176.600 -0.019 0.000 1.048 53 K CA 1.716 57.995 56.287 -0.013 0.000 0.928 53 K CB -0.230 32.263 32.500 -0.011 0.000 0.713 53 K HN 0.441 nan 8.250 nan 0.000 0.442 54 I N 0.623 121.184 120.570 -0.014 0.000 2.202 54 I HA -0.245 3.926 4.170 0.001 0.000 0.242 54 I C 2.484 178.580 176.117 -0.035 0.000 1.091 54 I CA 1.165 62.455 61.300 -0.018 0.000 1.368 54 I CB -0.405 37.592 38.000 -0.005 0.000 1.058 54 I HN 0.243 nan 8.210 nan 0.000 0.410 55 A N 0.735 123.535 122.820 -0.032 0.000 1.902 55 A HA -0.095 4.226 4.320 0.001 0.000 0.217 55 A C 2.433 179.949 177.584 -0.113 0.000 1.181 55 A CA 1.811 53.808 52.037 -0.066 0.000 0.623 55 A CB -0.724 18.258 19.000 -0.030 0.000 0.818 55 A HN 0.432 nan 8.150 nan 0.000 0.443 56 A N -1.445 121.331 122.820 -0.073 0.000 2.169 56 A HA 0.229 4.550 4.320 0.001 0.000 0.212 56 A C 1.040 178.580 177.584 -0.074 0.000 1.153 56 A CA 0.969 52.960 52.037 -0.076 0.000 0.756 56 A CB -0.374 18.604 19.000 -0.038 0.000 0.813 56 A HN 0.502 nan 8.150 nan 0.000 0.471 57 K N -1.518 118.843 120.400 -0.064 0.000 3.096 57 K HA -0.147 4.174 4.320 0.001 0.000 0.266 57 K C 0.501 177.077 176.600 -0.040 0.000 1.043 57 K CA 0.377 56.632 56.287 -0.054 0.000 0.758 57 K CB -2.010 30.449 32.500 -0.068 0.000 1.260 57 K HN 1.452 nan 8.250 nan 0.000 0.481 58 G N -0.617 108.164 108.800 -0.032 0.000 2.288 58 G HA2 -0.025 3.936 3.960 0.001 0.000 0.227 58 G HA3 -0.025 3.936 3.960 0.001 0.000 0.227 58 G C -1.633 173.255 174.900 -0.021 0.000 1.339 58 G CA -0.886 44.199 45.100 -0.025 0.000 1.057 58 G HN -0.001 nan 8.290 nan 0.000 0.470 59 E N 0.479 120.669 120.200 -0.017 0.000 2.366 59 E HA 0.596 4.947 4.350 0.001 0.000 0.266 59 E C 0.448 177.042 176.600 -0.010 0.000 1.051 59 E CA 0.347 56.739 56.400 -0.013 0.000 0.884 59 E CB 1.545 31.238 29.700 -0.012 0.000 1.006 59 E HN 1.016 nan 8.360 nan 0.000 0.417 60 A N 2.069 124.886 122.820 -0.004 0.000 2.320 60 A HA 0.333 4.653 4.320 0.001 0.000 0.334 60 A C 0.365 177.953 177.584 0.008 0.000 1.147 60 A CA -0.596 51.444 52.037 0.005 0.000 0.820 60 A CB 0.772 19.780 19.000 0.013 0.000 1.218 60 A HN 0.493 nan 8.150 nan 0.000 0.482 61 D N -0.077 120.332 120.400 0.014 0.000 2.201 61 D HA 0.115 4.756 4.640 0.001 0.000 0.209 61 D C 0.051 176.363 176.300 0.020 0.000 0.961 61 D CA 1.518 55.526 54.000 0.012 0.000 0.861 61 D CB 0.417 41.223 40.800 0.010 0.000 0.997 61 D HN 0.243 nan 8.370 nan 0.000 0.486 62 V N 1.172 121.107 119.914 0.035 0.000 2.760 62 V HA 0.382 4.503 4.120 0.001 0.000 0.309 62 V C -0.398 175.733 176.094 0.062 0.000 1.077 62 V CA -0.804 61.525 62.300 0.048 0.000 0.910 62 V CB 2.958 34.815 31.823 0.057 0.000 1.008 62 V HN -0.253 nan 8.190 nan 0.000 0.424 63 V N 2.728 122.677 119.914 0.059 0.000 2.525 63 V HA 0.771 4.891 4.120 0.001 0.000 0.299 63 V C 0.432 176.568 176.094 0.070 0.000 1.034 63 V CA -0.333 62.005 62.300 0.063 0.000 0.863 63 V CB 1.966 33.816 31.823 0.044 0.000 0.999 63 V HN 1.008 nan 8.190 nan 0.000 0.423 64 G N 5.484 114.333 108.800 0.081 0.000 2.368 64 G HA2 0.748 4.709 3.960 0.001 0.000 0.320 64 G HA3 0.748 4.709 3.960 0.001 0.000 0.320 64 G C -0.635 174.300 174.900 0.058 0.000 1.158 64 G CA -0.619 44.526 45.100 0.075 0.000 0.912 64 G HN 0.760 nan 8.290 nan 0.000 0.456 65 M N 2.013 121.640 119.600 0.045 0.000 2.457 65 M HA 0.747 5.228 4.480 0.001 0.000 0.300 65 M C -0.301 175.992 176.300 -0.011 0.000 1.141 65 M CA -0.950 54.370 55.300 0.034 0.000 0.901 65 M CB 2.659 35.301 32.600 0.070 0.000 1.687 65 M HN 0.477 nan 8.290 nan 0.000 0.449 66 G N 2.233 111.016 108.800 -0.028 0.000 2.384 66 G HA2 0.610 4.570 3.960 0.001 0.000 0.316 66 G HA3 0.610 4.570 3.960 0.001 0.000 0.316 66 G C -1.148 173.705 174.900 -0.078 0.000 1.160 66 G CA -0.587 44.474 45.100 -0.066 0.000 0.936 66 G HN 0.617 nan 8.290 nan 0.000 0.455 67 V N 1.767 121.592 119.914 -0.149 0.000 2.459 67 V HA 0.735 4.855 4.120 0.001 0.000 0.295 67 V C 0.597 176.567 176.094 -0.207 0.000 1.029 67 V CA -0.917 61.239 62.300 -0.240 0.000 0.874 67 V CB 1.431 32.931 31.823 -0.537 0.000 0.985 67 V HN 1.006 nan 8.190 nan 0.000 0.438 68 A N 2.932 125.656 122.820 -0.159 0.000 2.316 68 A HA 0.728 5.049 4.320 0.001 0.000 0.284 68 A C 1.240 178.753 177.584 -0.118 0.000 1.115 68 A CA 0.403 52.379 52.037 -0.102 0.000 0.812 68 A CB 0.571 19.536 19.000 -0.058 0.000 1.064 68 A HN 2.122 nan 8.150 nan 0.000 0.489 69 G N 0.136 108.907 108.800 -0.049 0.000 2.194 69 G HA2 -0.177 3.783 3.960 0.001 0.000 0.236 69 G HA3 -0.177 3.783 3.960 0.001 0.000 0.236 69 G C 0.166 175.107 174.900 0.070 0.000 0.987 69 G CA 0.182 45.319 45.100 0.061 0.000 0.635 69 G HN 0.877 nan 8.290 nan 0.000 0.520 70 L N 1.736 122.911 121.223 -0.079 0.000 2.536 70 L HA 0.323 4.663 4.340 0.001 0.000 0.242 70 L C 0.295 177.310 176.870 0.242 0.000 1.280 70 L CA -0.379 54.370 54.840 -0.153 0.000 1.221 70 L CB 0.224 41.748 42.059 -0.891 0.000 1.449 70 L HN 0.009 nan 8.230 nan 0.000 0.405 71 D N 0.159 120.693 120.400 0.224 0.000 2.340 71 D HA 0.051 4.691 4.640 0.001 0.000 0.217 71 D C 0.752 177.220 176.300 0.282 0.000 1.081 71 D CA 0.365 54.492 54.000 0.212 0.000 0.842 71 D CB 0.726 41.560 40.800 0.057 0.000 0.934 71 D HN 0.475 nan 8.370 nan 0.000 0.511 72 S N -0.739 115.197 115.700 0.393 0.000 2.550 72 S HA 0.256 4.727 4.470 0.001 0.000 0.270 72 S C 0.807 175.698 174.600 0.484 0.000 1.145 72 S CA -0.868 57.574 58.200 0.404 0.000 0.852 72 S CB 2.448 65.901 63.200 0.422 0.000 1.119 72 S HN -0.045 nan 8.310 nan 0.000 0.465 73 K N 0.673 121.248 120.400 0.291 0.000 2.152 73 K HA -0.075 4.245 4.320 0.001 0.000 0.206 73 K C 1.069 177.746 176.600 0.127 0.000 1.048 73 K CA 1.851 58.214 56.287 0.126 0.000 0.933 73 K CB -0.788 31.616 32.500 -0.161 0.000 0.721 73 K HN 0.513 nan 8.250 nan 0.000 0.447 74 F N 2.512 122.595 119.950 0.221 0.000 2.171 74 F HA -0.141 4.387 4.527 0.001 0.000 0.300 74 F C 2.039 177.972 175.800 0.222 0.000 1.090 74 F CA 1.386 59.500 58.000 0.190 0.000 1.293 74 F CB -0.397 38.700 39.000 0.161 0.000 1.013 74 F HN 0.074 nan 8.300 nan 0.000 0.486 75 D N -0.707 119.973 120.400 0.467 0.000 2.097 75 D HA -0.198 4.442 4.640 0.001 0.000 0.195 75 D C 2.074 178.487 176.300 0.189 0.000 0.989 75 D CA 1.402 55.617 54.000 0.359 0.000 0.827 75 D CB -0.669 40.342 40.800 0.352 0.000 0.966 75 D HN 0.315 nan 8.370 nan 0.000 0.456 76 W N 1.910 123.298 121.300 0.145 0.000 2.338 76 W HA -0.108 4.553 4.660 0.001 0.000 0.304 76 W C 2.493 179.059 176.519 0.078 0.000 1.212 76 W CA 0.813 58.218 57.345 0.101 0.000 1.264 76 W CB -0.477 29.012 29.460 0.049 0.000 1.142 76 W HN 0.076 nan 8.180 nan 0.000 0.512 77 E N -0.362 120.003 120.200 0.275 0.000 2.153 77 E HA -0.194 4.157 4.350 0.001 0.000 0.194 77 E C 1.615 178.269 176.600 0.089 0.000 0.988 77 E CA 1.309 57.797 56.400 0.146 0.000 0.811 77 E CB -0.480 29.275 29.700 0.092 0.000 0.746 77 E HN 0.539 nan 8.360 nan 0.000 0.466 78 N N -0.405 118.337 118.700 0.070 0.000 2.207 78 N HA -0.083 4.657 4.740 0.001 0.000 0.182 78 N C 1.569 177.002 175.510 -0.129 0.000 1.020 78 N CA 0.475 53.492 53.050 -0.056 0.000 0.858 78 N CB -0.025 38.368 38.487 -0.156 0.000 0.991 78 N HN 0.029 nan 8.380 nan 0.000 0.427 79 F N 1.812 121.587 119.950 -0.292 0.000 2.147 79 F HA -0.025 4.503 4.527 0.001 0.000 0.291 79 F C 2.387 178.095 175.800 -0.154 0.000 1.093 79 F CA 1.081 58.900 58.000 -0.301 0.000 1.263 79 F CB -0.682 38.101 39.000 -0.361 0.000 1.036 79 F HN -0.143 nan 8.300 nan 0.000 0.481 80 T N 1.943 116.541 114.554 0.073 0.000 2.620 80 T HA -0.205 4.146 4.350 0.001 0.000 0.267 80 T C -0.498 174.150 174.700 -0.088 0.000 1.044 80 T CA 2.423 64.544 62.100 0.035 0.000 1.161 80 T CB -1.528 67.455 68.868 0.191 0.000 0.862 80 T HN 0.185 nan 8.240 nan 0.000 0.438 81 P HA -0.050 nan 4.420 nan 0.000 0.216 81 P C 1.508 178.727 177.300 -0.136 0.000 1.153 81 P CA 1.067 64.119 63.100 -0.080 0.000 0.858 81 P CB -0.174 31.491 31.700 -0.059 0.000 0.789 82 L N -1.624 119.468 121.223 -0.220 0.000 2.102 82 L HA -0.010 4.331 4.340 0.001 0.000 0.202 82 L C 2.512 179.199 176.870 -0.305 0.000 1.076 82 L CA 1.222 55.915 54.840 -0.246 0.000 0.761 82 L CB -1.244 40.651 42.059 -0.275 0.000 0.921 82 L HN -0.099 nan 8.230 nan 0.000 0.444 83 A N -0.328 122.190 122.820 -0.504 0.000 1.978 83 A HA -0.193 4.127 4.320 0.001 0.000 0.220 83 A C 2.444 179.898 177.584 -0.217 0.000 1.170 83 A CA 2.019 53.766 52.037 -0.484 0.000 0.636 83 A CB -0.598 17.911 19.000 -0.818 0.000 0.810 83 A HN 0.372 nan 8.150 nan 0.000 0.448 84 S N -0.475 115.131 115.700 -0.157 0.000 2.469 84 S HA -0.064 4.407 4.470 0.001 0.000 0.238 84 S C 1.438 176.000 174.600 -0.064 0.000 0.998 84 S CA 1.037 59.195 58.200 -0.072 0.000 0.957 84 S CB -0.257 62.918 63.200 -0.042 0.000 0.764 84 S HN 0.386 nan 8.310 nan 0.000 0.514 85 L N 1.053 122.224 121.223 -0.088 0.000 2.395 85 L HA 0.192 4.532 4.340 0.001 0.000 0.218 85 L C 1.742 178.578 176.870 -0.057 0.000 1.130 85 L CA 0.818 55.618 54.840 -0.067 0.000 0.826 85 L CB -0.719 41.295 42.059 -0.076 0.000 0.941 85 L HN 0.316 nan 8.230 nan 0.000 0.451 86 I N -0.691 119.839 120.570 -0.066 0.000 2.335 86 I HA -0.211 3.960 4.170 0.001 0.000 0.251 86 I C 1.040 177.142 176.117 -0.025 0.000 1.129 86 I CA 0.905 62.177 61.300 -0.047 0.000 1.402 86 I CB -0.210 37.762 38.000 -0.047 0.000 1.069 86 I HN 0.284 nan 8.210 nan 0.000 0.424 87 A N -1.033 121.775 122.820 -0.019 0.000 2.610 87 A HA 0.495 4.816 4.320 0.001 0.000 0.291 87 A C -2.202 175.379 177.584 -0.005 0.000 1.086 87 A CA -0.881 51.152 52.037 -0.007 0.000 0.677 87 A CB 0.496 19.499 19.000 0.004 0.000 1.278 87 A HN -0.210 nan 8.150 nan 0.000 0.414 88 P HA -0.108 nan 4.420 nan 0.000 0.216 88 P C 0.134 177.438 177.300 0.006 0.000 1.150 88 P CA 1.519 64.619 63.100 -0.000 0.000 0.843 88 P CB 0.245 31.945 31.700 0.001 0.000 0.787 89 K N -0.182 120.225 120.400 0.013 0.000 2.463 89 K HA 0.456 4.777 4.320 0.001 0.000 0.255 89 K C -1.749 174.869 176.600 0.029 0.000 0.942 89 K CA -0.632 55.668 56.287 0.022 0.000 0.814 89 K CB 1.509 34.025 32.500 0.026 0.000 1.122 89 K HN -0.336 nan 8.250 nan 0.000 0.425 90 V N 5.531 125.465 119.914 0.033 0.000 2.577 90 V HA 0.461 4.581 4.120 0.001 0.000 0.303 90 V C -0.948 175.182 176.094 0.060 0.000 1.042 90 V CA -0.934 61.391 62.300 0.042 0.000 0.872 90 V CB 1.630 33.468 31.823 0.024 0.000 0.998 90 V HN 0.646 nan 8.190 nan 0.000 0.423 91 I N 5.781 126.394 120.570 0.071 0.000 2.362 91 I HA 0.530 4.701 4.170 0.001 0.000 0.289 91 I C -0.279 175.889 176.117 0.085 0.000 0.994 91 I CA -0.098 61.251 61.300 0.083 0.000 1.158 91 I CB 1.482 39.533 38.000 0.085 0.000 1.315 91 I HN 0.392 nan 8.210 nan 0.000 0.451 92 I N 6.006 126.651 120.570 0.124 0.000 2.433 92 I HA 0.526 4.697 4.170 0.001 0.000 0.292 92 I C -0.265 175.958 176.117 0.177 0.000 1.001 92 I CA -0.560 60.828 61.300 0.148 0.000 1.119 92 I CB 1.328 39.470 38.000 0.237 0.000 1.289 92 I HN 0.465 nan 8.210 nan 0.000 0.438 93 Q N 3.161 122.975 119.800 0.023 0.000 2.615 93 Q HA 0.462 4.803 4.340 0.001 0.000 0.298 93 Q C -1.051 174.885 176.000 -0.106 0.000 1.023 93 Q CA -0.978 54.797 55.803 -0.047 0.000 0.768 93 Q CB 1.742 30.238 28.738 -0.403 0.000 1.500 93 Q HN 0.570 nan 8.270 nan 0.000 0.441 94 H N 1.069 120.117 119.070 -0.037 0.000 2.771 94 H HA -0.048 4.508 4.556 0.001 0.000 0.364 94 H C 0.778 176.026 175.328 -0.133 0.000 1.133 94 H CA 0.125 56.129 56.048 -0.073 0.000 1.423 94 H CB 0.922 30.684 29.762 0.000 0.000 1.425 94 H HN 0.607 nan 8.280 nan 0.000 0.606 95 D N 1.983 122.400 120.400 0.028 0.000 2.182 95 D HA -0.142 4.499 4.640 0.001 0.000 0.201 95 D C 2.078 178.367 176.300 -0.018 0.000 0.986 95 D CA 1.217 55.203 54.000 -0.023 0.000 0.847 95 D CB -0.897 39.886 40.800 -0.029 0.000 0.942 95 D HN 0.724 nan 8.370 nan 0.000 0.467 96 G N 0.557 109.360 108.800 0.005 0.000 2.443 96 G HA2 -0.128 3.833 3.960 0.001 0.000 0.219 96 G HA3 -0.128 3.833 3.960 0.001 0.000 0.219 96 G C 1.845 176.731 174.900 -0.024 0.000 1.131 96 G CA 0.773 45.877 45.100 0.007 0.000 0.775 96 G HN 0.310 nan 8.290 nan 0.000 0.547 97 V N 2.133 121.991 119.914 -0.094 0.000 2.358 97 V HA -0.167 3.954 4.120 0.001 0.000 0.246 97 V C 2.773 178.672 176.094 -0.324 0.000 1.047 97 V CA 1.767 63.890 62.300 -0.295 0.000 1.035 97 V CB -0.437 31.004 31.823 -0.635 0.000 0.658 97 V HN 0.634 nan 8.190 nan 0.000 0.452 98 I N -0.582 119.861 120.570 -0.212 0.000 2.546 98 I HA -0.019 4.151 4.170 0.001 0.000 0.255 98 I C 2.366 178.467 176.117 -0.027 0.000 1.163 98 I CA 1.543 62.777 61.300 -0.109 0.000 1.457 98 I CB -0.698 37.264 38.000 -0.063 0.000 1.092 98 I HN 0.128 nan 8.210 nan 0.000 0.434 99 A N 1.738 124.540 122.820 -0.030 0.000 1.930 99 A HA -0.105 4.216 4.320 0.001 0.000 0.217 99 A C 2.268 179.847 177.584 -0.009 0.000 1.175 99 A CA 1.658 53.689 52.037 -0.010 0.000 0.627 99 A CB -0.699 18.303 19.000 0.003 0.000 0.815 99 A HN 0.524 nan 8.150 nan 0.000 0.443 100 L N -1.730 119.504 121.223 0.019 0.000 2.023 100 L HA 0.014 4.355 4.340 0.001 0.000 0.205 100 L C 2.036 179.003 176.870 0.161 0.000 1.073 100 L CA 1.884 56.768 54.840 0.074 0.000 0.745 100 L CB -0.719 41.434 42.059 0.157 0.000 0.900 100 L HN 0.287 nan 8.230 nan 0.000 0.435 101 F N 0.516 120.437 119.950 -0.048 0.000 2.269 101 F HA -0.053 4.475 4.527 0.001 0.000 0.301 101 F C 2.558 178.293 175.800 -0.107 0.000 1.082 101 F CA 0.538 58.502 58.000 -0.061 0.000 1.360 101 F CB -1.544 37.427 39.000 -0.049 0.000 1.041 101 F HN 0.255 nan 8.300 nan 0.000 0.512 102 A N -0.408 122.450 122.820 0.064 0.000 2.019 102 A HA -0.147 4.174 4.320 0.001 0.000 0.219 102 A C 2.142 179.655 177.584 -0.118 0.000 1.164 102 A CA 1.649 53.664 52.037 -0.037 0.000 0.644 102 A CB -0.270 18.706 19.000 -0.041 0.000 0.805 102 A HN 0.257 nan 8.150 nan 0.000 0.449 103 E N -1.019 119.051 120.200 -0.216 0.000 2.162 103 E HA -0.046 4.304 4.350 0.001 0.000 0.193 103 E C 2.136 178.542 176.600 -0.325 0.000 0.953 103 E CA 1.535 57.684 56.400 -0.417 0.000 0.849 103 E CB -0.942 28.125 29.700 -1.054 0.000 0.810 103 E HN 0.720 nan 8.360 nan 0.000 0.470 104 T N -0.688 113.735 114.554 -0.219 0.000 3.113 104 T HA 0.090 4.440 4.350 0.001 0.000 0.256 104 T C 1.227 175.861 174.700 -0.109 0.000 1.131 104 T CA 0.024 62.087 62.100 -0.063 0.000 1.074 104 T CB -0.299 68.618 68.868 0.081 0.000 0.944 104 T HN 0.165 nan 8.240 nan 0.000 0.516 105 L N 0.331 121.459 121.223 -0.158 0.000 3.865 105 L HA -0.221 4.119 4.340 0.001 0.000 0.408 105 L C 1.380 178.033 176.870 -0.362 0.000 1.209 105 L CA 0.361 55.082 54.840 -0.200 0.000 0.940 105 L CB -2.342 39.642 42.059 -0.125 0.000 1.971 105 L HN 0.694 nan 8.230 nan 0.000 0.899 106 G N -2.008 106.333 108.800 -0.765 0.000 2.175 106 G HA2 -0.203 3.757 3.960 0.001 0.000 0.244 106 G HA3 -0.203 3.757 3.960 0.001 0.000 0.244 106 G C 0.252 174.760 174.900 -0.653 0.000 0.982 106 G CA 0.395 44.684 45.100 -1.353 0.000 0.641 106 G HN 0.399 nan 8.290 nan 0.000 0.527 107 E N 0.804 120.859 120.200 -0.241 0.000 2.280 107 E HA 0.449 4.799 4.350 0.001 0.000 0.261 107 E C -2.314 174.439 176.600 0.255 0.000 1.088 107 E CA -1.913 54.511 56.400 0.041 0.000 0.915 107 E CB 0.496 30.208 29.700 0.020 0.000 1.141 107 E HN 0.100 nan 8.360 nan 0.000 0.433 108 P HA 0.184 nan 4.420 nan 0.000 0.267 108 P C -0.367 177.065 177.300 0.220 0.000 1.200 108 P CA 0.424 63.620 63.100 0.160 0.000 0.772 108 P CB 0.553 32.232 31.700 -0.035 0.000 0.855 109 G N -0.358 108.598 108.800 0.259 0.000 2.322 109 G HA2 0.450 4.411 3.960 0.001 0.000 0.295 109 G HA3 0.450 4.411 3.960 0.001 0.000 0.295 109 G C -2.089 172.975 174.900 0.273 0.000 1.369 109 G CA -0.430 44.834 45.100 0.273 0.000 0.821 109 G HN 0.393 nan 8.290 nan 0.000 0.536 110 V N -0.578 119.502 119.914 0.276 0.000 2.841 110 V HA 0.809 4.930 4.120 0.001 0.000 0.310 110 V C -0.729 175.534 176.094 0.282 0.000 1.090 110 V CA -0.779 61.665 62.300 0.239 0.000 0.930 110 V CB 1.699 33.622 31.823 0.167 0.000 1.014 110 V HN 1.196 nan 8.190 nan 0.000 0.425 111 V N 5.162 125.219 119.914 0.238 0.000 2.789 111 V HA 0.723 4.843 4.120 0.001 0.000 0.311 111 V C -1.117 175.079 176.094 0.170 0.000 1.073 111 V CA -0.339 62.091 62.300 0.218 0.000 0.921 111 V CB 2.476 34.409 31.823 0.183 0.000 1.009 111 V HN 0.631 nan 8.190 nan 0.000 0.426 112 V N 7.304 127.302 119.914 0.140 0.000 2.417 112 V HA 0.552 4.673 4.120 0.001 0.000 0.291 112 V C -0.468 175.733 176.094 0.178 0.000 1.024 112 V CA -0.557 61.847 62.300 0.173 0.000 0.861 112 V CB 1.581 33.523 31.823 0.197 0.000 0.985 112 V HN 0.640 nan 8.190 nan 0.000 0.436 113 I N 4.598 125.274 120.570 0.178 0.000 2.390 113 I HA 0.589 4.760 4.170 0.001 0.000 0.283 113 I C 0.313 176.524 176.117 0.156 0.000 1.016 113 I CA -0.456 60.942 61.300 0.163 0.000 1.151 113 I CB 1.323 39.381 38.000 0.096 0.000 1.293 113 I HN 0.672 nan 8.210 nan 0.000 0.458 114 A N 4.905 127.833 122.820 0.179 0.000 2.328 114 A HA 0.826 5.147 4.320 0.001 0.000 0.318 114 A C 0.379 177.924 177.584 -0.064 0.000 1.347 114 A CA -0.173 51.872 52.037 0.013 0.000 0.842 114 A CB 0.836 19.744 19.000 -0.155 0.000 1.148 114 A HN 0.816 nan 8.150 nan 0.000 0.499 115 G N 0.200 108.986 108.800 -0.023 0.000 3.359 115 G HA2 0.361 4.322 3.960 0.001 0.000 0.187 115 G HA3 0.361 4.322 3.960 0.001 0.000 0.187 115 G C 0.882 175.780 174.900 -0.003 0.000 1.294 115 G CA 0.733 45.818 45.100 -0.026 0.000 0.769 115 G HN 0.344 nan 8.290 nan 0.000 0.733 116 T N 0.567 115.138 114.554 0.028 0.000 2.788 116 T HA 0.193 4.544 4.350 0.001 0.000 0.268 116 T C 1.151 175.915 174.700 0.107 0.000 1.044 116 T CA 1.538 63.678 62.100 0.067 0.000 1.139 116 T CB -0.322 68.579 68.868 0.055 0.000 0.867 116 T HN 0.636 nan 8.240 nan 0.000 0.454 117 G N 0.201 109.047 108.800 0.076 0.000 3.108 117 G HA2 0.612 4.573 3.960 0.001 0.000 0.268 117 G HA3 0.612 4.573 3.960 0.001 0.000 0.268 117 G C -1.033 173.908 174.900 0.068 0.000 1.361 117 G CA -0.335 44.818 45.100 0.088 0.000 1.047 117 G HN 0.404 nan 8.290 nan 0.000 0.540 118 S N -2.533 113.207 115.700 0.067 0.000 2.579 118 S HA 0.797 5.268 4.470 0.001 0.000 0.272 118 S C -1.394 173.243 174.600 0.062 0.000 1.141 118 S CA -0.615 57.625 58.200 0.067 0.000 0.843 118 S CB 1.869 65.111 63.200 0.070 0.000 1.122 118 S HN 1.806 nan 8.310 nan 0.000 0.468 119 V N 0.646 120.608 119.914 0.081 0.000 3.236 119 V HA 0.686 4.806 4.120 0.001 0.000 0.287 119 V C -1.964 174.198 176.094 0.113 0.000 1.491 119 V CA -0.518 61.826 62.300 0.073 0.000 1.037 119 V CB 2.019 33.860 31.823 0.029 0.000 1.160 119 V HN 1.121 nan 8.190 nan 0.000 0.453 120 V N 4.745 124.732 119.914 0.121 0.000 2.483 120 V HA 0.660 4.781 4.120 0.001 0.000 0.297 120 V C -0.577 175.605 176.094 0.147 0.000 1.027 120 V CA -0.559 61.834 62.300 0.155 0.000 0.855 120 V CB 1.695 33.627 31.823 0.182 0.000 0.995 120 V HN 0.875 nan 8.190 nan 0.000 0.424 121 E N 2.850 123.142 120.200 0.154 0.000 2.207 121 E HA 0.786 5.137 4.350 0.001 0.000 0.270 121 E C -0.051 176.677 176.600 0.213 0.000 0.927 121 E CA -0.511 55.993 56.400 0.174 0.000 0.799 121 E CB 3.026 32.814 29.700 0.145 0.000 1.172 121 E HN 0.820 nan 8.360 nan 0.000 0.404 122 G N 0.842 109.797 108.800 0.257 0.000 2.690 122 G HA2 0.473 4.433 3.960 0.001 0.000 0.291 122 G HA3 0.473 4.433 3.960 0.001 0.000 0.291 122 G C -2.132 172.993 174.900 0.374 0.000 1.403 122 G CA -0.524 44.740 45.100 0.273 0.000 0.864 122 G HN 0.328 nan 8.290 nan 0.000 0.480 123 Y N 1.353 121.750 120.300 0.162 0.000 2.386 123 Y HA 0.445 4.996 4.550 0.001 0.000 0.334 123 Y C 0.019 175.913 175.900 -0.010 0.000 1.002 123 Y CA -1.706 56.404 58.100 0.017 0.000 1.068 123 Y CB 2.075 40.633 38.460 0.164 0.000 1.203 123 Y HN 0.536 nan 8.280 nan 0.000 0.443 124 N N 2.483 120.841 118.700 -0.570 0.000 2.214 124 N HA 0.299 5.039 4.740 0.001 0.000 0.214 124 N C 1.054 176.148 175.510 -0.693 0.000 1.132 124 N CA 0.348 53.109 53.050 -0.481 0.000 0.856 124 N CB 0.890 39.220 38.487 -0.262 0.000 1.020 124 N HN 1.051 nan 8.380 nan 0.000 0.509 125 G N 0.374 108.283 108.800 -1.485 0.000 2.217 125 G HA2 -0.354 3.607 3.960 0.001 0.000 0.246 125 G HA3 -0.354 3.607 3.960 0.001 0.000 0.246 125 G C 0.718 175.316 174.900 -0.504 0.000 0.990 125 G CA 0.545 45.079 45.100 -0.942 0.000 0.627 125 G HN 0.554 nan 8.290 nan 0.000 0.522 126 K N 0.680 120.793 120.400 -0.479 0.000 2.493 126 K HA 0.287 4.608 4.320 0.001 0.000 0.201 126 K C 0.609 177.133 176.600 -0.127 0.000 1.355 126 K CA 1.028 57.202 56.287 -0.188 0.000 0.953 126 K CB 0.594 33.007 32.500 -0.146 0.000 1.316 126 K HN 0.636 nan 8.250 nan 0.000 0.522 127 E N -0.748 119.320 120.200 -0.221 0.000 2.445 127 E HA 0.272 4.622 4.350 0.001 0.000 0.279 127 E C -1.353 175.134 176.600 -0.188 0.000 1.018 127 E CA -0.956 55.363 56.400 -0.136 0.000 0.816 127 E CB 0.818 30.492 29.700 -0.043 0.000 1.356 127 E HN -0.141 nan 8.360 nan 0.000 0.462 128 F N 0.735 120.792 119.950 0.179 0.000 2.421 128 F HA 0.485 5.013 4.527 0.001 0.000 0.337 128 F C -0.081 175.788 175.800 0.115 0.000 1.105 128 F CA -0.566 57.540 58.000 0.177 0.000 1.049 128 F CB 1.176 40.233 39.000 0.095 0.000 1.139 128 F HN 0.201 nan 8.300 nan 0.000 0.479 129 L N 3.273 124.667 121.223 0.286 0.000 2.323 129 L HA 0.733 5.074 4.340 0.001 0.000 0.265 129 L C -0.435 176.564 176.870 0.215 0.000 1.012 129 L CA -1.062 53.896 54.840 0.197 0.000 0.820 129 L CB 2.551 44.680 42.059 0.116 0.000 1.334 129 L HN 0.601 nan 8.230 nan 0.000 0.427 130 R N 0.854 121.465 120.500 0.185 0.000 2.668 130 R HA 0.771 5.111 4.340 0.001 0.000 0.272 130 R C -2.314 174.080 176.300 0.156 0.000 1.019 130 R CA -0.525 55.674 56.100 0.165 0.000 0.894 130 R CB 2.736 33.124 30.300 0.146 0.000 1.228 130 R HN 0.418 nan 8.270 nan 0.000 0.460 131 V N 3.895 123.897 119.914 0.146 0.000 2.686 131 V HA 0.773 4.894 4.120 0.001 0.000 0.306 131 V C 0.117 176.263 176.094 0.087 0.000 1.065 131 V CA 0.917 63.300 62.300 0.138 0.000 0.894 131 V CB 1.200 33.149 31.823 0.209 0.000 1.004 131 V HN 1.217 nan 8.190 nan 0.000 0.424 132 G N 4.654 113.485 108.800 0.052 0.000 2.598 132 G HA2 0.310 4.271 3.960 0.001 0.000 0.244 132 G HA3 0.310 4.271 3.960 0.001 0.000 0.244 132 G C 1.081 175.993 174.900 0.020 0.000 1.302 132 G CA 0.364 45.483 45.100 0.031 0.000 0.903 132 G HN 2.625 nan 8.290 nan 0.000 0.575 133 G N -1.909 106.899 108.800 0.013 0.000 2.179 133 G HA2 -0.155 3.805 3.960 0.001 0.000 0.257 133 G HA3 -0.155 3.805 3.960 0.001 0.000 0.257 133 G C 0.784 175.665 174.900 -0.031 0.000 1.010 133 G CA 1.369 46.462 45.100 -0.011 0.000 0.736 133 G HN 1.310 nan 8.290 nan 0.000 0.513 134 R N 0.153 120.635 120.500 -0.029 0.000 2.609 134 R HA 0.496 4.837 4.340 0.001 0.000 0.326 134 R C 1.125 177.365 176.300 -0.100 0.000 1.090 134 R CA 0.485 56.554 56.100 -0.051 0.000 1.072 134 R CB -0.138 30.141 30.300 -0.036 0.000 1.330 134 R HN 1.694 nan 8.270 nan 0.000 0.572 135 G N 0.817 109.564 108.800 -0.089 0.000 2.570 135 G HA2 -0.188 3.773 3.960 0.001 0.000 0.686 135 G HA3 -0.188 3.773 3.960 0.001 0.000 0.686 135 G C 0.482 175.303 174.900 -0.131 0.000 1.257 135 G CA -0.384 44.629 45.100 -0.145 0.000 0.846 135 G HN 0.232 nan 8.290 nan 0.000 0.627 136 W N 0.475 121.645 121.300 -0.217 0.000 2.388 136 W HA 0.066 4.726 4.660 0.000 0.000 0.294 136 W C 1.702 178.124 176.519 -0.163 0.000 1.212 136 W CA 1.573 58.717 57.345 -0.335 0.000 1.271 136 W CB -0.752 28.159 29.460 -0.915 0.000 1.126 136 W HN 0.638 nan 8.180 nan 0.000 0.535 137 L N 1.693 122.407 121.223 -0.849 0.000 2.068 137 L HA 0.019 4.360 4.340 0.001 0.000 0.204 137 L C 2.502 179.222 176.870 -0.251 0.000 1.076 137 L CA 1.832 56.292 54.840 -0.633 0.000 0.753 137 L CB -0.970 40.442 42.059 -1.078 0.000 0.910 137 L HN -0.083 nan 8.230 nan 0.000 0.439 138 L N -1.964 119.100 121.223 -0.265 0.000 2.270 138 L HA 0.081 4.422 4.340 0.001 0.000 0.210 138 L C 1.587 178.432 176.870 -0.042 0.000 1.104 138 L CA 0.670 55.433 54.840 -0.129 0.000 0.804 138 L CB -0.299 41.677 42.059 -0.138 0.000 0.937 138 L HN 0.365 nan 8.230 nan 0.000 0.450 139 S N -2.098 113.589 115.700 -0.020 0.000 4.294 139 S HA 0.221 4.692 4.470 0.001 0.000 0.254 139 S C -1.019 173.642 174.600 0.103 0.000 1.087 139 S CA -0.241 57.979 58.200 0.034 0.000 1.452 139 S CB 0.450 63.651 63.200 0.001 0.000 1.502 139 S HN 0.251 nan 8.310 nan 0.000 0.698 140 D N 1.946 122.393 120.400 0.078 0.000 2.772 140 D HA -0.092 4.549 4.640 0.001 0.000 0.233 140 D C -1.155 175.211 176.300 0.111 0.000 1.143 140 D CA 1.041 55.109 54.000 0.114 0.000 0.700 140 D CB -1.671 39.231 40.800 0.170 0.000 1.076 140 D HN 0.412 nan 8.370 nan 0.000 0.430 141 D N -0.032 120.349 120.400 -0.033 0.000 2.472 141 D HA 0.370 5.011 4.640 0.001 0.000 0.237 141 D C 1.817 177.840 176.300 -0.461 0.000 1.141 141 D CA 1.516 55.272 54.000 -0.406 0.000 0.875 141 D CB 0.469 41.047 40.800 -0.369 0.000 1.192 141 D HN 0.361 nan 8.370 nan 0.000 0.450 142 G N 1.421 109.650 108.800 -0.951 0.000 2.166 142 G HA2 -0.280 3.681 3.960 0.001 0.000 0.260 142 G HA3 -0.280 3.681 3.960 0.001 0.000 0.260 142 G C 0.518 175.426 174.900 0.013 0.000 0.986 142 G CA 0.899 45.786 45.100 -0.354 0.000 0.683 142 G HN 0.720 nan 8.290 nan 0.000 0.527 143 S N -1.031 114.728 115.700 0.097 0.000 2.681 143 S HA 0.788 5.259 4.470 0.001 0.000 0.270 143 S C 1.796 176.481 174.600 0.143 0.000 1.209 143 S CA 0.353 58.615 58.200 0.104 0.000 0.988 143 S CB 1.683 64.992 63.200 0.181 0.000 1.006 143 S HN 1.551 nan 8.310 nan 0.000 0.558 144 A N 0.116 122.977 122.820 0.067 0.000 1.933 144 A HA -0.031 4.290 4.320 0.001 0.000 0.218 144 A C 1.949 179.610 177.584 0.129 0.000 1.175 144 A CA 1.621 53.689 52.037 0.052 0.000 0.628 144 A CB -1.439 17.569 19.000 0.014 0.000 0.814 144 A HN 0.982 nan 8.150 nan 0.000 0.444 145 Y N -1.494 118.864 120.300 0.097 0.000 2.145 145 Y HA -0.239 4.311 4.550 0.001 0.000 0.286 145 Y C 2.207 178.206 175.900 0.165 0.000 1.145 145 Y CA 2.083 60.245 58.100 0.102 0.000 1.148 145 Y CB -0.548 37.981 38.460 0.115 0.000 0.981 145 Y HN 0.502 nan 8.280 nan 0.000 0.507 146 W N 0.126 121.553 121.300 0.211 0.000 2.318 146 W HA -0.268 4.394 4.660 0.002 0.000 0.313 146 W C 2.187 178.708 176.519 0.004 0.000 1.221 146 W CA 2.823 60.252 57.345 0.141 0.000 1.266 146 W CB -0.587 28.972 29.460 0.166 0.000 1.150 146 W HN -0.066 nan 8.180 nan 0.000 0.496 147 V N 0.876 121.029 119.914 0.397 0.000 2.358 147 V HA -0.221 3.899 4.120 0.001 0.000 0.246 147 V C 2.441 178.504 176.094 -0.052 0.000 1.047 147 V CA 2.098 64.530 62.300 0.220 0.000 1.035 147 V CB -1.625 30.338 31.823 0.234 0.000 0.658 147 V HN 0.434 nan 8.190 nan 0.000 0.452 148 G N -0.348 108.390 108.800 -0.103 0.000 2.418 148 G HA2 -0.308 3.653 3.960 0.001 0.000 0.217 148 G HA3 -0.308 3.653 3.960 0.001 0.000 0.217 148 G C 1.703 176.440 174.900 -0.272 0.000 1.158 148 G CA 0.989 45.978 45.100 -0.184 0.000 0.771 148 G HN 0.461 nan 8.290 nan 0.000 0.545 149 R N 0.245 120.504 120.500 -0.403 0.000 2.081 149 R HA -0.047 4.293 4.340 0.001 0.000 0.235 149 R C 2.443 178.555 176.300 -0.313 0.000 1.131 149 R CA 1.281 57.150 56.100 -0.385 0.000 0.960 149 R CB -0.140 29.895 30.300 -0.442 0.000 0.856 149 R HN 0.076 nan 8.270 nan 0.000 0.436 150 K N 0.472 120.633 120.400 -0.397 0.000 2.063 150 K HA -0.108 4.212 4.320 0.001 0.000 0.208 150 K C 2.023 178.496 176.600 -0.211 0.000 1.048 150 K CA 1.484 57.552 56.287 -0.366 0.000 0.928 150 K CB -0.444 31.758 32.500 -0.497 0.000 0.713 150 K HN 0.312 nan 8.250 nan 0.000 0.442 151 A N 1.472 124.187 122.820 -0.176 0.000 1.877 151 A HA -0.124 4.197 4.320 0.001 0.000 0.216 151 A C 2.389 179.892 177.584 -0.135 0.000 1.186 151 A CA 1.219 53.180 52.037 -0.127 0.000 0.620 151 A CB -0.683 18.248 19.000 -0.115 0.000 0.822 151 A HN 0.182 nan 8.150 nan 0.000 0.443 152 L N -0.970 120.154 121.223 -0.164 0.000 2.012 152 L HA -0.240 4.101 4.340 0.001 0.000 0.210 152 L C 2.910 179.715 176.870 -0.109 0.000 1.073 152 L CA 1.765 56.511 54.840 -0.156 0.000 0.748 152 L CB -0.454 41.519 42.059 -0.143 0.000 0.891 152 L HN 0.376 nan 8.230 nan 0.000 0.431 153 R N -0.552 119.883 120.500 -0.108 0.000 2.092 153 R HA -0.121 4.220 4.340 0.001 0.000 0.231 153 R C 2.320 178.583 176.300 -0.061 0.000 1.119 153 R CA 0.768 56.820 56.100 -0.080 0.000 0.970 153 R CB -0.179 30.064 30.300 -0.096 0.000 0.864 153 R HN 0.190 nan 8.270 nan 0.000 0.440 154 K N 0.561 120.920 120.400 -0.068 0.000 2.057 154 K HA -0.054 4.267 4.320 0.001 0.000 0.206 154 K C 2.108 178.704 176.600 -0.007 0.000 1.050 154 K CA 0.911 57.175 56.287 -0.039 0.000 0.935 154 K CB -0.317 32.159 32.500 -0.040 0.000 0.715 154 K HN 0.041 nan 8.250 nan 0.000 0.439 155 V N 2.290 122.197 119.914 -0.011 0.000 2.332 155 V HA -0.230 3.891 4.120 0.001 0.000 0.248 155 V C 2.428 178.559 176.094 0.063 0.000 1.055 155 V CA 1.233 63.562 62.300 0.048 0.000 1.038 155 V CB -0.419 31.368 31.823 -0.059 0.000 0.651 155 V HN 0.267 nan 8.190 nan 0.000 0.450 156 L N 0.311 121.536 121.223 0.003 0.000 2.017 156 L HA -0.173 4.168 4.340 0.001 0.000 0.208 156 L C 2.445 179.323 176.870 0.013 0.000 1.073 156 L CA 2.103 56.947 54.840 0.007 0.000 0.745 156 L CB -0.946 41.105 42.059 -0.013 0.000 0.894 156 L HN 0.360 nan 8.230 nan 0.000 0.432 157 K N -0.950 119.451 120.400 0.001 0.000 2.147 157 K HA -0.171 4.150 4.320 0.001 0.000 0.205 157 K C 2.040 178.633 176.600 -0.011 0.000 1.049 157 K CA 1.367 57.650 56.287 -0.007 0.000 0.936 157 K CB -0.069 32.423 32.500 -0.015 0.000 0.722 157 K HN 0.379 nan 8.250 nan 0.000 0.446 158 M N 0.068 119.668 119.600 0.000 0.000 2.132 158 M HA -0.110 4.371 4.480 0.001 0.000 0.263 158 M C 2.199 178.459 176.300 -0.067 0.000 1.065 158 M CA 1.565 56.839 55.300 -0.043 0.000 1.122 158 M CB -0.232 32.352 32.600 -0.028 0.000 1.365 158 M HN 0.129 nan 8.290 nan 0.000 0.411 159 M N -0.251 119.362 119.600 0.022 0.000 2.213 159 M HA -0.180 4.301 4.480 0.001 0.000 0.263 159 M C 0.888 177.184 176.300 -0.007 0.000 1.062 159 M CA 1.140 56.459 55.300 0.032 0.000 1.105 159 M CB -0.561 32.099 32.600 0.100 0.000 1.385 159 M HN 0.113 nan 8.290 nan 0.000 0.417 160 D N -0.054 120.341 120.400 -0.008 0.000 2.363 160 D HA 0.066 4.707 4.640 0.001 0.000 0.220 160 D C 1.368 177.653 176.300 -0.025 0.000 0.994 160 D CA 0.937 54.929 54.000 -0.013 0.000 0.890 160 D CB 0.010 40.805 40.800 -0.008 0.000 0.906 160 D HN 0.536 nan 8.370 nan 0.000 0.530 161 G N 0.541 109.316 108.800 -0.041 0.000 2.143 161 G HA2 -0.305 3.655 3.960 0.001 0.000 0.248 161 G HA3 -0.305 3.655 3.960 0.001 0.000 0.248 161 G C 1.053 175.929 174.900 -0.039 0.000 0.991 161 G CA 0.439 45.510 45.100 -0.049 0.000 0.689 161 G HN 0.411 nan 8.290 nan 0.000 0.522 162 L N -0.793 120.410 121.223 -0.033 0.000 2.270 162 L HA 0.305 4.646 4.340 0.001 0.000 0.210 162 L C 1.328 178.181 176.870 -0.029 0.000 1.104 162 L CA 0.986 55.810 54.840 -0.026 0.000 0.804 162 L CB -0.004 42.043 42.059 -0.019 0.000 0.937 162 L HN 0.397 nan 8.230 nan 0.000 0.450 163 E N -0.692 119.486 120.200 -0.037 0.000 2.367 163 E HA 0.278 4.629 4.350 0.001 0.000 0.273 163 E C -0.994 175.572 176.600 -0.057 0.000 0.903 163 E CA -0.910 55.468 56.400 -0.038 0.000 0.764 163 E CB 1.297 30.980 29.700 -0.029 0.000 1.252 163 E HN 0.011 nan 8.360 nan 0.000 0.446 164 N N 1.748 120.417 118.700 -0.053 0.000 2.492 164 N HA 0.051 4.792 4.740 0.001 0.000 0.260 164 N C -0.572 174.884 175.510 -0.089 0.000 1.215 164 N CA 0.282 53.290 53.050 -0.071 0.000 0.923 164 N CB 0.599 39.056 38.487 -0.050 0.000 1.092 164 N HN 0.234 nan 8.380 nan 0.000 0.448 165 K N 1.059 121.369 120.400 -0.149 0.000 2.339 165 K HA 0.121 4.442 4.320 0.001 0.000 0.286 165 K C 0.739 177.291 176.600 -0.080 0.000 1.050 165 K CA -0.095 56.074 56.287 -0.196 0.000 0.956 165 K CB 0.517 32.756 32.500 -0.435 0.000 0.990 165 K HN 0.617 nan 8.250 nan 0.000 0.475 166 T N -1.278 113.272 114.554 -0.007 0.000 2.844 166 T HA 0.351 4.702 4.350 0.001 0.000 0.274 166 T C 1.520 176.254 174.700 0.058 0.000 0.991 166 T CA -0.892 61.218 62.100 0.018 0.000 0.983 166 T CB 0.459 69.339 68.868 0.020 0.000 1.310 166 T HN 0.422 nan 8.240 nan 0.000 0.596 167 I N 0.266 120.862 120.570 0.044 0.000 2.264 167 I HA -0.122 4.048 4.170 0.001 0.000 0.248 167 I C 2.414 178.561 176.117 0.050 0.000 1.111 167 I CA 1.128 62.456 61.300 0.045 0.000 1.382 167 I CB -0.485 37.533 38.000 0.029 0.000 1.060 167 I HN 0.485 nan 8.210 nan 0.000 0.418 168 L N 0.355 121.606 121.223 0.046 0.000 2.043 168 L HA -0.291 4.049 4.340 0.001 0.000 0.212 168 L C 2.451 179.336 176.870 0.025 0.000 1.075 168 L CA 1.889 56.743 54.840 0.025 0.000 0.752 168 L CB -0.909 41.163 42.059 0.021 0.000 0.891 168 L HN 0.225 nan 8.230 nan 0.000 0.432 169 Y N 0.893 121.159 120.300 -0.055 0.000 2.040 169 Y HA -0.370 4.181 4.550 0.001 0.000 0.275 169 Y C 2.501 178.356 175.900 -0.075 0.000 1.171 169 Y CA 2.513 60.572 58.100 -0.067 0.000 1.123 169 Y CB -0.524 37.903 38.460 -0.056 0.000 0.963 169 Y HN 0.397 nan 8.280 nan 0.000 0.493 170 N N 0.013 118.722 118.700 0.015 0.000 2.166 170 N HA -0.159 4.581 4.740 0.001 0.000 0.186 170 N C 1.722 177.155 175.510 -0.129 0.000 1.019 170 N CA 1.304 54.305 53.050 -0.082 0.000 0.856 170 N CB -0.243 38.264 38.487 0.033 0.000 0.993 170 N HN 0.360 nan 8.380 nan 0.000 0.426 171 K N 1.145 121.493 120.400 -0.087 0.000 2.057 171 K HA -0.025 4.296 4.320 0.001 0.000 0.207 171 K C 2.203 178.718 176.600 -0.142 0.000 1.049 171 K CA 0.547 56.781 56.287 -0.089 0.000 0.931 171 K CB -0.621 31.846 32.500 -0.054 0.000 0.714 171 K HN 0.040 nan 8.250 nan 0.000 0.440 172 V N 1.424 121.227 119.914 -0.185 0.000 2.307 172 V HA -0.218 3.902 4.120 0.001 0.000 0.245 172 V C 2.389 178.293 176.094 -0.316 0.000 1.045 172 V CA 1.264 63.417 62.300 -0.244 0.000 1.024 172 V CB -0.406 31.260 31.823 -0.262 0.000 0.651 172 V HN 0.086 nan 8.190 nan 0.000 0.449 173 L N -0.129 120.871 121.223 -0.371 0.000 2.079 173 L HA -0.176 4.165 4.340 0.001 0.000 0.210 173 L C 2.373 179.084 176.870 -0.266 0.000 1.081 173 L CA 1.883 56.497 54.840 -0.377 0.000 0.752 173 L CB -0.835 40.958 42.059 -0.444 0.000 0.896 173 L HN 0.289 nan 8.230 nan 0.000 0.433 174 K N -1.428 118.850 120.400 -0.204 0.000 2.057 174 K HA -0.092 4.229 4.320 0.001 0.000 0.206 174 K C 2.001 178.521 176.600 -0.133 0.000 1.050 174 K CA 1.608 57.810 56.287 -0.140 0.000 0.935 174 K CB -0.392 32.047 32.500 -0.102 0.000 0.715 174 K HN 0.273 nan 8.250 nan 0.000 0.439 175 T N 2.063 116.527 114.554 -0.151 0.000 2.720 175 T HA -0.108 4.242 4.350 0.001 0.000 0.268 175 T C 1.744 176.361 174.700 -0.140 0.000 1.037 175 T CA 1.436 63.458 62.100 -0.130 0.000 1.144 175 T CB -0.173 68.614 68.868 -0.135 0.000 0.864 175 T HN 0.392 nan 8.240 nan 0.000 0.444 176 I N -1.215 119.216 120.570 -0.231 0.000 3.976 176 I HA 0.418 4.589 4.170 0.001 0.000 0.337 176 I C 0.275 176.276 176.117 -0.193 0.000 1.359 176 I CA -0.371 60.781 61.300 -0.247 0.000 1.098 176 I CB -0.447 37.181 38.000 -0.622 0.000 1.027 176 I HN 0.011 nan 8.210 nan 0.000 0.394 177 N N 2.121 120.725 118.700 -0.160 0.000 2.696 177 N HA -0.161 4.579 4.740 0.001 0.000 0.256 177 N C -0.660 174.779 175.510 -0.118 0.000 1.031 177 N CA 1.034 54.018 53.050 -0.110 0.000 0.730 177 N CB -1.062 37.396 38.487 -0.048 0.000 0.894 177 N HN 0.609 nan 8.380 nan 0.000 0.544 178 V N -1.705 118.097 119.914 -0.187 0.000 2.735 178 V HA 0.656 4.777 4.120 0.001 0.000 0.310 178 V C 1.038 177.033 176.094 -0.165 0.000 1.061 178 V CA -0.206 61.993 62.300 -0.169 0.000 0.913 178 V CB 2.103 33.778 31.823 -0.248 0.000 1.005 178 V HN 0.337 nan 8.190 nan 0.000 0.428 179 K N 0.803 121.138 120.400 -0.109 0.000 2.355 179 K HA 0.425 4.746 4.320 0.001 0.000 0.198 179 K C -0.301 176.259 176.600 -0.065 0.000 1.039 179 K CA 0.301 56.534 56.287 -0.089 0.000 1.075 179 K CB 0.263 32.734 32.500 -0.048 0.000 0.870 179 K HN 0.909 nan 8.250 nan 0.000 0.540 180 D N -0.898 119.461 120.400 -0.068 0.000 2.738 180 D HA -0.036 4.605 4.640 0.001 0.000 0.308 180 D C 0.426 176.705 176.300 -0.035 0.000 1.311 180 D CA -0.852 53.135 54.000 -0.021 0.000 0.799 180 D CB 0.331 41.135 40.800 0.007 0.000 1.332 180 D HN -0.110 nan 8.370 nan 0.000 0.441 181 L N 0.618 121.840 121.223 -0.002 0.000 2.013 181 L HA -0.093 4.248 4.340 0.001 0.000 0.212 181 L C 1.287 178.138 176.870 -0.032 0.000 1.073 181 L CA 2.221 57.053 54.840 -0.014 0.000 0.753 181 L CB -1.021 41.042 42.059 0.007 0.000 0.890 181 L HN 0.461 nan 8.230 nan 0.000 0.432 182 D N -0.216 120.171 120.400 -0.021 0.000 2.116 182 D HA -0.221 4.420 4.640 0.001 0.000 0.193 182 D C 2.050 178.326 176.300 -0.040 0.000 0.998 182 D CA 1.841 55.827 54.000 -0.024 0.000 0.836 182 D CB -0.048 40.749 40.800 -0.005 0.000 0.951 182 D HN 0.590 nan 8.370 nan 0.000 0.449 183 E N -0.071 120.108 120.200 -0.034 0.000 2.208 183 E HA -0.110 4.241 4.350 0.001 0.000 0.193 183 E C 2.091 178.678 176.600 -0.022 0.000 0.988 183 E CA 0.018 56.403 56.400 -0.025 0.000 0.828 183 E CB 0.030 29.712 29.700 -0.029 0.000 0.763 183 E HN 0.106 nan 8.360 nan 0.000 0.478 184 L N 0.743 121.929 121.223 -0.061 0.000 2.056 184 L HA -0.134 4.207 4.340 0.001 0.000 0.207 184 L C 2.166 179.035 176.870 -0.001 0.000 1.078 184 L CA 1.339 56.143 54.840 -0.060 0.000 0.749 184 L CB -0.310 41.679 42.059 -0.118 0.000 0.901 184 L HN -0.087 nan 8.230 nan 0.000 0.433 185 V N -0.504 119.344 119.914 -0.109 0.000 2.295 185 V HA -0.320 3.800 4.120 0.001 0.000 0.246 185 V C 2.581 178.318 176.094 -0.595 0.000 1.049 185 V CA 1.984 64.111 62.300 -0.287 0.000 1.024 185 V CB -0.662 30.999 31.823 -0.269 0.000 0.648 185 V HN 0.571 nan 8.190 nan 0.000 0.447 186 M N -0.499 118.872 119.600 -0.382 0.000 2.108 186 M HA -0.214 4.266 4.480 0.001 0.000 0.261 186 M C 1.790 178.016 176.300 -0.122 0.000 1.066 186 M CA 1.830 56.955 55.300 -0.291 0.000 1.107 186 M CB -0.883 31.695 32.600 -0.036 0.000 1.356 186 M HN 0.543 nan 8.290 nan 0.000 0.406 187 W N 0.365 121.544 121.300 -0.202 0.000 2.358 187 W HA -0.224 4.436 4.660 0.000 0.000 0.303 187 W C 2.524 178.972 176.519 -0.118 0.000 1.208 187 W CA 2.765 60.034 57.345 -0.126 0.000 1.274 187 W CB -0.669 28.718 29.460 -0.121 0.000 1.138 187 W HN 0.481 nan 8.180 nan 0.000 0.515 188 S N -0.861 114.848 115.700 0.016 0.000 2.399 188 S HA -0.287 4.183 4.470 0.001 0.000 0.231 188 S C 1.721 176.253 174.600 -0.113 0.000 1.022 188 S CA 1.316 59.447 58.200 -0.114 0.000 0.983 188 S CB -1.297 61.911 63.200 0.013 0.000 0.803 188 S HN 0.343 nan 8.310 nan 0.000 0.480 189 Y N 3.196 123.437 120.300 -0.100 0.000 2.256 189 Y HA -0.034 4.516 4.550 0.000 0.000 0.288 189 Y C 3.011 178.818 175.900 -0.155 0.000 1.155 189 Y CA 1.003 59.044 58.100 -0.097 0.000 1.203 189 Y CB -1.370 37.058 38.460 -0.053 0.000 0.980 189 Y HN 0.661 nan 8.280 nan 0.000 0.530 190 T N -6.277 108.228 114.554 -0.083 0.000 3.010 190 T HA 0.177 4.528 4.350 0.001 0.000 0.257 190 T C 1.324 175.822 174.700 -0.337 0.000 1.020 190 T CA 0.539 62.538 62.100 -0.168 0.000 0.938 190 T CB -0.179 68.612 68.868 -0.129 0.000 1.049 190 T HN 0.068 nan 8.240 nan 0.000 0.522 191 S N 0.844 116.182 115.700 -0.603 0.000 2.540 191 S HA 0.243 4.713 4.470 0.001 0.000 0.222 191 S C 1.865 176.073 174.600 -0.653 0.000 1.008 191 S CA -0.146 57.555 58.200 -0.832 0.000 0.939 191 S CB 0.148 62.242 63.200 -1.843 0.000 0.865 191 S HN 0.411 nan 8.310 nan 0.000 0.499 192 S N 1.116 116.549 115.700 -0.445 0.000 2.383 192 S HA -0.116 4.355 4.470 0.001 0.000 0.229 192 S C 1.339 175.792 174.600 -0.245 0.000 1.030 192 S CA 1.033 59.076 58.200 -0.262 0.000 1.002 192 S CB -0.265 62.865 63.200 -0.116 0.000 0.829 192 S HN 0.638 nan 8.310 nan 0.000 0.467 193 C N 1.819 120.980 119.300 -0.232 0.000 2.589 193 C HA 0.330 4.791 4.460 0.001 0.000 0.307 193 C C 0.483 175.308 174.990 -0.275 0.000 1.328 193 C CA -0.664 58.202 59.018 -0.253 0.000 1.742 193 C CB -1.308 26.376 27.740 -0.093 0.000 2.037 193 C HN 0.487 nan 8.230 nan 0.000 0.592 194 Q N 0.627 120.266 119.800 -0.269 0.000 2.569 194 Q HA 0.222 4.563 4.340 0.001 0.000 0.226 194 Q C 0.630 176.527 176.000 -0.171 0.000 1.136 194 Q CA -0.334 55.347 55.803 -0.204 0.000 0.947 194 Q CB 0.797 29.422 28.738 -0.188 0.000 1.218 194 Q HN 0.430 nan 8.270 nan 0.000 0.547 195 I N 1.125 121.557 120.570 -0.229 0.000 2.113 195 I HA -0.381 3.790 4.170 0.001 0.000 0.242 195 I C 1.630 177.767 176.117 0.033 0.000 1.057 195 I CA 1.697 62.903 61.300 -0.157 0.000 1.314 195 I CB -0.294 37.559 38.000 -0.245 0.000 1.022 195 I HN 0.478 nan 8.210 nan 0.000 0.408 196 D N 0.013 120.410 120.400 -0.005 0.000 2.123 196 D HA -0.158 4.483 4.640 0.001 0.000 0.196 196 D C 2.225 178.549 176.300 0.041 0.000 0.992 196 D CA 1.129 55.143 54.000 0.023 0.000 0.833 196 D CB -0.366 40.436 40.800 0.004 0.000 0.954 196 D HN 0.155 nan 8.370 nan 0.000 0.455 197 L N 0.304 121.549 121.223 0.037 0.000 2.017 197 L HA -0.149 4.191 4.340 0.001 0.000 0.208 197 L C 2.486 179.440 176.870 0.140 0.000 1.073 197 L CA 1.074 55.974 54.840 0.100 0.000 0.745 197 L CB -0.558 41.560 42.059 0.098 0.000 0.894 197 L HN -0.065 nan 8.230 nan 0.000 0.432 198 V N -0.561 119.414 119.914 0.103 0.000 2.343 198 V HA -0.297 3.824 4.120 0.001 0.000 0.247 198 V C 2.652 178.713 176.094 -0.056 0.000 1.051 198 V CA 1.604 63.911 62.300 0.011 0.000 1.036 198 V CB -1.203 30.493 31.823 -0.212 0.000 0.654 198 V HN 0.529 nan 8.190 nan 0.000 0.451 199 A N 0.752 123.588 122.820 0.027 0.000 2.019 199 A HA -0.200 4.120 4.320 0.001 0.000 0.219 199 A C 2.499 180.087 177.584 0.007 0.000 1.164 199 A CA 2.016 54.076 52.037 0.039 0.000 0.644 199 A CB -0.717 18.348 19.000 0.108 0.000 0.805 199 A HN 0.710 nan 8.150 nan 0.000 0.449 200 S N -0.028 115.679 115.700 0.012 0.000 2.469 200 S HA -0.079 4.392 4.470 0.001 0.000 0.238 200 S C 1.640 176.222 174.600 -0.030 0.000 0.998 200 S CA 1.285 59.484 58.200 -0.002 0.000 0.957 200 S CB -0.743 62.465 63.200 0.014 0.000 0.764 200 S HN 0.520 nan 8.310 nan 0.000 0.514 201 I N 1.708 122.248 120.570 -0.050 0.000 2.830 201 I HA -0.008 4.163 4.170 0.001 0.000 0.263 201 I C 2.843 178.920 176.117 -0.067 0.000 1.230 201 I CA 0.671 61.920 61.300 -0.086 0.000 1.480 201 I CB -0.525 37.395 38.000 -0.132 0.000 1.095 201 I HN 0.407 nan 8.210 nan 0.000 0.455 202 A N 0.971 123.763 122.820 -0.047 0.000 2.024 202 A HA -0.255 4.066 4.320 0.001 0.000 0.220 202 A C 2.395 179.963 177.584 -0.027 0.000 1.164 202 A CA 1.643 53.663 52.037 -0.029 0.000 0.643 202 A CB -0.459 18.523 19.000 -0.029 0.000 0.806 202 A HN 0.363 nan 8.150 nan 0.000 0.451 203 K N -0.283 120.098 120.400 -0.032 0.000 2.057 203 K HA -0.109 4.212 4.320 0.001 0.000 0.207 203 K C 2.129 178.714 176.600 -0.025 0.000 1.049 203 K CA 1.208 57.479 56.287 -0.026 0.000 0.931 203 K CB -0.308 32.176 32.500 -0.027 0.000 0.714 203 K HN 0.392 nan 8.250 nan 0.000 0.440 204 A N 0.519 123.315 122.820 -0.040 0.000 1.930 204 A HA -0.082 4.239 4.320 0.001 0.000 0.217 204 A C 2.171 179.740 177.584 -0.025 0.000 1.175 204 A CA 1.369 53.379 52.037 -0.045 0.000 0.627 204 A CB -0.423 18.530 19.000 -0.079 0.000 0.815 204 A HN 0.170 nan 8.150 nan 0.000 0.443 205 V N 0.415 120.319 119.914 -0.017 0.000 2.358 205 V HA -0.240 3.881 4.120 0.001 0.000 0.246 205 V C 2.330 178.446 176.094 0.037 0.000 1.047 205 V CA 2.388 64.695 62.300 0.012 0.000 1.035 205 V CB -0.778 31.061 31.823 0.026 0.000 0.658 205 V HN 0.681 nan 8.190 nan 0.000 0.452 206 D N 0.113 120.533 120.400 0.034 0.000 2.117 206 D HA -0.190 4.451 4.640 0.001 0.000 0.197 206 D C 2.163 178.487 176.300 0.041 0.000 0.987 206 D CA 1.600 55.629 54.000 0.049 0.000 0.829 206 D CB -0.043 40.776 40.800 0.032 0.000 0.961 206 D HN 0.550 nan 8.370 nan 0.000 0.460 207 E N -0.141 120.071 120.200 0.020 0.000 2.051 207 E HA -0.153 4.197 4.350 0.001 0.000 0.192 207 E C 2.169 178.783 176.600 0.022 0.000 0.991 207 E CA 0.984 57.394 56.400 0.016 0.000 0.799 207 E CB -0.197 29.503 29.700 0.000 0.000 0.748 207 E HN 0.349 nan 8.360 nan 0.000 0.449 208 A N 1.519 124.351 122.820 0.020 0.000 1.908 208 A HA -0.164 4.157 4.320 0.001 0.000 0.218 208 A C 2.393 180.002 177.584 0.042 0.000 1.181 208 A CA 1.824 53.876 52.037 0.026 0.000 0.627 208 A CB -0.697 18.315 19.000 0.021 0.000 0.818 208 A HN 0.303 nan 8.150 nan 0.000 0.445 209 A N 0.190 123.045 122.820 0.058 0.000 1.877 209 A HA -0.192 4.129 4.320 0.001 0.000 0.216 209 A C 1.892 179.520 177.584 0.074 0.000 1.186 209 A CA 1.714 53.800 52.037 0.082 0.000 0.620 209 A CB -0.640 18.430 19.000 0.117 0.000 0.822 209 A HN 0.537 nan 8.150 nan 0.000 0.443 210 N N 0.165 118.901 118.700 0.061 0.000 2.289 210 N HA -0.117 4.624 4.740 0.001 0.000 0.184 210 N C 1.093 176.627 175.510 0.039 0.000 1.016 210 N CA 1.170 54.249 53.050 0.049 0.000 0.872 210 N CB -0.284 38.226 38.487 0.039 0.000 0.973 210 N HN 0.667 nan 8.380 nan 0.000 0.433 211 E N -0.442 119.780 120.200 0.036 0.000 2.445 211 E HA 0.161 4.511 4.350 0.001 0.000 0.189 211 E C 0.544 177.164 176.600 0.033 0.000 1.069 211 E CA -0.050 56.368 56.400 0.029 0.000 0.871 211 E CB 0.088 29.802 29.700 0.023 0.000 0.991 211 E HN 0.342 nan 8.360 nan 0.000 0.481 212 G N 2.367 111.193 108.800 0.043 0.000 2.132 212 G HA2 -0.237 3.723 3.960 0.001 0.000 0.234 212 G HA3 -0.237 3.723 3.960 0.001 0.000 0.234 212 G C -0.178 174.750 174.900 0.046 0.000 0.989 212 G CA 0.085 45.213 45.100 0.046 0.000 0.676 212 G HN 0.305 nan 8.290 nan 0.000 0.522 213 D N 0.463 120.892 120.400 0.047 0.000 2.339 213 D HA 0.449 5.089 4.640 0.001 0.000 0.256 213 D C 1.760 178.090 176.300 0.049 0.000 1.214 213 D CA 0.540 54.565 54.000 0.042 0.000 0.877 213 D CB 0.671 41.494 40.800 0.038 0.000 1.111 213 D HN 0.076 nan 8.370 nan 0.000 0.478 214 T N 2.780 117.358 114.554 0.041 0.000 2.720 214 T HA -0.118 4.233 4.350 0.001 0.000 0.268 214 T C 2.017 176.737 174.700 0.033 0.000 1.037 214 T CA 0.948 63.071 62.100 0.039 0.000 1.144 214 T CB 0.057 68.940 68.868 0.026 0.000 0.864 214 T HN 0.330 nan 8.240 nan 0.000 0.444 215 V N 1.593 121.522 119.914 0.026 0.000 2.343 215 V HA -0.166 3.955 4.120 0.001 0.000 0.247 215 V C 2.850 178.962 176.094 0.030 0.000 1.051 215 V CA 1.743 64.055 62.300 0.019 0.000 1.036 215 V CB -1.135 30.696 31.823 0.013 0.000 0.654 215 V HN 0.538 nan 8.190 nan 0.000 0.451 216 A N -0.773 122.073 122.820 0.042 0.000 1.929 216 A HA -0.166 4.155 4.320 0.001 0.000 0.216 216 A C 2.252 179.892 177.584 0.092 0.000 1.176 216 A CA 1.905 53.978 52.037 0.059 0.000 0.628 216 A CB -0.450 18.583 19.000 0.055 0.000 0.816 216 A HN 0.507 nan 8.150 nan 0.000 0.444 217 M N -0.224 119.434 119.600 0.097 0.000 2.132 217 M HA -0.179 4.302 4.480 0.001 0.000 0.263 217 M C 1.803 178.142 176.300 0.066 0.000 1.065 217 M CA 2.509 57.894 55.300 0.142 0.000 1.122 217 M CB -0.262 32.434 32.600 0.160 0.000 1.365 217 M HN 0.497 nan 8.290 nan 0.000 0.411 218 D N 0.172 120.585 120.400 0.021 0.000 2.117 218 D HA -0.172 4.469 4.640 0.001 0.000 0.197 218 D C 1.728 178.046 176.300 0.029 0.000 0.987 218 D CA 1.637 55.622 54.000 -0.025 0.000 0.829 218 D CB -0.161 40.632 40.800 -0.011 0.000 0.961 218 D HN 0.510 nan 8.370 nan 0.000 0.460 219 I N 0.035 120.657 120.570 0.086 0.000 2.179 219 I HA -0.241 3.929 4.170 0.001 0.000 0.242 219 I C 2.326 178.609 176.117 0.277 0.000 1.088 219 I CA 0.755 62.161 61.300 0.176 0.000 1.357 219 I CB -0.218 37.853 38.000 0.119 0.000 1.051 219 I HN 0.167 nan 8.210 nan 0.000 0.409 220 L N 0.509 121.869 121.223 0.228 0.000 2.056 220 L HA -0.225 4.115 4.340 0.001 0.000 0.207 220 L C 2.646 179.616 176.870 0.168 0.000 1.078 220 L CA 1.429 56.455 54.840 0.310 0.000 0.749 220 L CB -0.636 41.632 42.059 0.348 0.000 0.901 220 L HN 0.240 nan 8.230 nan 0.000 0.433 221 K N -0.328 120.058 120.400 -0.025 0.000 2.026 221 K HA -0.211 4.110 4.320 0.001 0.000 0.208 221 K C 2.267 178.726 176.600 -0.234 0.000 1.048 221 K CA 1.277 57.333 56.287 -0.386 0.000 0.929 221 K CB 0.069 31.958 32.500 -1.019 0.000 0.713 221 K HN 0.193 nan 8.250 nan 0.000 0.439 222 Q N -0.173 119.568 119.800 -0.099 0.000 2.079 222 Q HA -0.072 4.269 4.340 0.001 0.000 0.200 222 Q C 2.216 178.138 176.000 -0.129 0.000 0.974 222 Q CA 1.728 57.509 55.803 -0.037 0.000 0.840 222 Q CB -0.580 28.235 28.738 0.128 0.000 0.898 222 Q HN 0.552 nan 8.270 nan 0.000 0.430 223 G N 0.759 109.496 108.800 -0.105 0.000 2.418 223 G HA2 -0.164 3.796 3.960 0.001 0.000 0.217 223 G HA3 -0.164 3.796 3.960 0.001 0.000 0.217 223 G C 1.580 176.252 174.900 -0.380 0.000 1.158 223 G CA 1.219 45.963 45.100 -0.594 0.000 0.771 223 G HN 0.454 nan 8.290 nan 0.000 0.545 224 A N 0.886 123.509 122.820 -0.328 0.000 1.908 224 A HA -0.050 4.271 4.320 0.001 0.000 0.218 224 A C 2.165 179.397 177.584 -0.587 0.000 1.181 224 A CA 1.980 53.675 52.037 -0.569 0.000 0.627 224 A CB -0.416 18.175 19.000 -0.681 0.000 0.818 224 A HN 0.456 nan 8.150 nan 0.000 0.445 225 E N -0.410 119.488 120.200 -0.503 0.000 2.150 225 E HA -0.083 4.268 4.350 0.001 0.000 0.193 225 E C 1.944 178.120 176.600 -0.706 0.000 0.985 225 E CA 0.772 56.773 56.400 -0.666 0.000 0.814 225 E CB -0.217 29.268 29.700 -0.357 0.000 0.752 225 E HN 0.614 nan 8.360 nan 0.000 0.466 226 L N 0.393 121.327 121.223 -0.482 0.000 2.046 226 L HA -0.186 4.154 4.340 0.001 0.000 0.208 226 L C 2.435 179.081 176.870 -0.372 0.000 1.077 226 L CA 0.561 55.166 54.840 -0.392 0.000 0.747 226 L CB -0.186 41.643 42.059 -0.384 0.000 0.896 226 L HN 0.209 nan 8.230 nan 0.000 0.432 227 L N -0.309 120.706 121.223 -0.346 0.000 2.131 227 L HA -0.015 4.326 4.340 0.001 0.000 0.206 227 L C 2.558 179.301 176.870 -0.211 0.000 1.087 227 L CA 1.771 56.530 54.840 -0.135 0.000 0.767 227 L CB -0.645 41.497 42.059 0.138 0.000 0.917 227 L HN 0.111 nan 8.230 nan 0.000 0.441 228 A N -0.760 121.607 122.820 -0.756 0.000 1.933 228 A HA -0.214 4.107 4.320 0.001 0.000 0.218 228 A C 2.479 179.722 177.584 -0.569 0.000 1.175 228 A CA 1.929 53.328 52.037 -1.063 0.000 0.628 228 A CB -1.075 16.944 19.000 -1.634 0.000 0.814 228 A HN 0.649 nan 8.150 nan 0.000 0.444 229 S N -0.313 114.963 115.700 -0.707 0.000 2.382 229 S HA -0.269 4.202 4.470 0.001 0.000 0.228 229 S C 1.898 176.471 174.600 -0.044 0.000 1.027 229 S CA 1.526 59.543 58.200 -0.305 0.000 0.991 229 S CB -0.557 62.475 63.200 -0.279 0.000 0.823 229 S HN 0.703 nan 8.310 nan 0.000 0.469 230 Q N 0.921 120.684 119.800 -0.061 0.000 2.172 230 Q HA 0.172 4.513 4.340 0.001 0.000 0.200 230 Q C 2.587 178.697 176.000 0.184 0.000 0.964 230 Q CA 1.106 56.952 55.803 0.071 0.000 0.855 230 Q CB -0.448 28.311 28.738 0.035 0.000 0.918 230 Q HN 0.777 nan 8.270 nan 0.000 0.444 231 A N 0.397 123.306 122.820 0.149 0.000 1.898 231 A HA -0.115 4.205 4.320 0.001 0.000 0.216 231 A C 2.302 179.991 177.584 0.174 0.000 1.181 231 A CA 1.106 53.266 52.037 0.205 0.000 0.620 231 A CB -0.587 18.595 19.000 0.303 0.000 0.819 231 A HN 0.192 nan 8.150 nan 0.000 0.442 232 V N -1.140 118.871 119.914 0.162 0.000 2.343 232 V HA -0.283 3.838 4.120 0.001 0.000 0.247 232 V C 2.354 178.539 176.094 0.152 0.000 1.051 232 V CA 2.107 64.501 62.300 0.156 0.000 1.036 232 V CB -1.067 30.876 31.823 0.200 0.000 0.654 232 V HN 0.735 nan 8.190 nan 0.000 0.451 233 Y N 0.530 120.867 120.300 0.062 0.000 2.081 233 Y HA -0.286 4.265 4.550 0.001 0.000 0.280 233 Y C 2.214 178.145 175.900 0.052 0.000 1.163 233 Y CA 2.120 60.249 58.100 0.049 0.000 1.135 233 Y CB -0.406 38.077 38.460 0.039 0.000 0.970 233 Y HN 0.199 nan 8.280 nan 0.000 0.498 234 L N 0.573 121.790 121.223 -0.010 0.000 2.093 234 L HA -0.035 4.306 4.340 0.001 0.000 0.208 234 L C 2.556 179.378 176.870 -0.080 0.000 1.085 234 L CA 1.923 56.691 54.840 -0.121 0.000 0.755 234 L CB -1.300 40.809 42.059 0.082 0.000 0.904 234 L HN 0.350 nan 8.230 nan 0.000 0.435 235 A N -0.682 122.140 122.820 0.003 0.000 1.908 235 A HA -0.206 4.115 4.320 0.001 0.000 0.218 235 A C 2.313 179.876 177.584 -0.035 0.000 1.181 235 A CA 1.497 53.540 52.037 0.011 0.000 0.627 235 A CB -0.469 18.556 19.000 0.043 0.000 0.818 235 A HN 0.359 nan 8.150 nan 0.000 0.445 236 R N 0.172 120.638 120.500 -0.057 0.000 2.081 236 R HA -0.066 4.274 4.340 0.001 0.000 0.235 236 R C 1.977 178.206 176.300 -0.118 0.000 1.131 236 R CA 1.619 57.677 56.100 -0.071 0.000 0.960 236 R CB -0.675 29.595 30.300 -0.051 0.000 0.856 236 R HN 0.628 nan 8.270 nan 0.000 0.436 237 K N 0.179 120.448 120.400 -0.218 0.000 2.097 237 K HA -0.013 4.308 4.320 0.001 0.000 0.205 237 K C 2.015 178.536 176.600 -0.132 0.000 1.050 237 K CA 0.802 56.959 56.287 -0.217 0.000 0.938 237 K CB -0.056 32.228 32.500 -0.360 0.000 0.718 237 K HN 0.058 nan 8.250 nan 0.000 0.442 238 I N 0.029 120.537 120.570 -0.105 0.000 2.439 238 I HA -0.075 4.096 4.170 0.001 0.000 0.251 238 I C 1.420 177.500 176.117 -0.062 0.000 1.139 238 I CA 1.353 62.611 61.300 -0.070 0.000 1.438 238 I CB -1.018 36.968 38.000 -0.023 0.000 1.085 238 I HN 0.471 nan 8.210 nan 0.000 0.427 239 G N 1.187 109.957 108.800 -0.051 0.000 2.141 239 G HA2 -0.201 3.760 3.960 0.001 0.000 0.195 239 G HA3 -0.201 3.760 3.960 0.001 0.000 0.195 239 G C 0.413 175.300 174.900 -0.022 0.000 1.012 239 G CA 0.450 45.526 45.100 -0.040 0.000 0.696 239 G HN 0.441 nan 8.290 nan 0.000 0.508 240 T N -0.711 113.838 114.554 -0.008 0.000 2.918 240 T HA 0.609 4.960 4.350 0.001 0.000 0.286 240 T C 0.942 175.644 174.700 0.003 0.000 1.026 240 T CA -0.346 61.758 62.100 0.008 0.000 1.031 240 T CB 0.867 69.757 68.868 0.037 0.000 1.046 240 T HN 0.045 nan 8.240 nan 0.000 0.479 241 N N 1.713 120.412 118.700 -0.002 0.000 2.203 241 N HA 0.151 4.891 4.740 0.001 0.000 0.207 241 N C -0.395 175.101 175.510 -0.023 0.000 1.130 241 N CA 0.054 53.098 53.050 -0.010 0.000 0.861 241 N CB 0.626 39.106 38.487 -0.013 0.000 1.005 241 N HN 0.634 nan 8.380 nan 0.000 0.507 242 K N -0.365 120.014 120.400 -0.036 0.000 2.435 242 K HA 0.599 4.920 4.320 0.001 0.000 0.251 242 K C -0.702 175.831 176.600 -0.112 0.000 0.954 242 K CA -0.837 55.389 56.287 -0.102 0.000 0.820 242 K CB 2.245 34.643 32.500 -0.170 0.000 1.292 242 K HN -0.189 nan 8.250 nan 0.000 0.436 243 V N -0.927 118.885 119.914 -0.170 0.000 2.789 243 V HA 0.570 4.691 4.120 0.001 0.000 0.311 243 V C -1.370 174.567 176.094 -0.261 0.000 1.073 243 V CA -0.932 61.310 62.300 -0.096 0.000 0.921 243 V CB 0.897 32.751 31.823 0.052 0.000 1.009 243 V HN 0.792 nan 8.190 nan 0.000 0.426 244 Y N 3.384 123.687 120.300 0.005 0.000 2.334 244 Y HA 0.753 5.303 4.550 0.001 0.000 0.328 244 Y C 0.158 175.963 175.900 -0.158 0.000 1.130 244 Y CA -0.710 57.357 58.100 -0.054 0.000 1.163 244 Y CB 1.786 40.240 38.460 -0.010 0.000 1.207 244 Y HN 0.572 nan 8.280 nan 0.000 0.471 245 L N 4.861 125.971 121.223 -0.187 0.000 2.319 245 L HA 0.563 4.904 4.340 0.001 0.000 0.281 245 L C -0.602 176.009 176.870 -0.433 0.000 1.005 245 L CA -0.814 53.632 54.840 -0.655 0.000 0.828 245 L CB 0.991 42.236 42.059 -1.355 0.000 1.227 245 L HN 0.510 nan 8.230 nan 0.000 0.415 246 K N 2.263 122.566 120.400 -0.161 0.000 2.444 246 K HA 0.899 5.219 4.320 0.001 0.000 0.252 246 K C -0.225 176.545 176.600 0.282 0.000 0.993 246 K CA -0.774 55.554 56.287 0.067 0.000 0.847 246 K CB 2.618 35.154 32.500 0.060 0.000 1.340 246 K HN 0.704 nan 8.250 nan 0.000 0.446 247 G N -0.645 108.281 108.800 0.210 0.000 2.576 247 G HA2 -0.040 3.921 3.960 0.001 0.000 0.686 247 G HA3 -0.040 3.921 3.960 0.001 0.000 0.686 247 G C 0.608 175.580 174.900 0.120 0.000 1.242 247 G CA -0.271 44.925 45.100 0.160 0.000 0.819 247 G HN 0.605 nan 8.290 nan 0.000 0.655 248 G N -0.172 108.641 108.800 0.022 0.000 2.462 248 G HA2 -0.066 3.894 3.960 0.001 0.000 0.220 248 G HA3 -0.066 3.894 3.960 0.001 0.000 0.220 248 G C 1.846 176.680 174.900 -0.110 0.000 1.121 248 G CA 1.950 47.037 45.100 -0.021 0.000 0.758 248 G HN 0.603 nan 8.290 nan 0.000 0.559 249 M N -0.035 119.401 119.600 -0.273 0.000 2.279 249 M HA 0.118 4.598 4.480 0.001 0.000 0.264 249 M C 1.927 177.902 176.300 -0.542 0.000 1.062 249 M CA 0.572 55.504 55.300 -0.614 0.000 1.099 249 M CB -1.014 30.909 32.600 -1.128 0.000 1.394 249 M HN 0.305 nan 8.290 nan 0.000 0.426 250 F N -0.495 119.417 119.950 -0.064 0.000 2.802 250 F HA -0.010 4.518 4.527 0.001 0.000 0.300 250 F C 2.167 178.002 175.800 0.059 0.000 1.168 250 F CA 0.392 58.455 58.000 0.104 0.000 1.433 250 F CB -0.343 38.717 39.000 0.101 0.000 1.115 250 F HN 0.112 nan 8.300 nan 0.000 0.582 251 R N -0.548 120.018 120.500 0.110 0.000 2.276 251 R HA 0.009 4.350 4.340 0.001 0.000 0.203 251 R C 0.971 177.303 176.300 0.054 0.000 1.017 251 R CA 0.220 56.356 56.100 0.060 0.000 1.010 251 R CB -0.028 30.287 30.300 0.025 0.000 0.900 251 R HN 0.013 nan 8.270 nan 0.000 0.469 252 S N 1.152 116.892 115.700 0.066 0.000 2.448 252 S HA 0.024 4.495 4.470 0.001 0.000 0.279 252 S C 1.089 175.794 174.600 0.175 0.000 1.195 252 S CA -0.689 57.568 58.200 0.095 0.000 1.051 252 S CB 0.697 63.947 63.200 0.084 0.000 0.948 252 S HN 0.251 nan 8.310 nan 0.000 0.493 253 N N 5.381 124.154 118.700 0.122 0.000 2.069 253 N HA -0.151 4.590 4.740 0.001 0.000 0.191 253 N C 1.404 177.006 175.510 0.153 0.000 1.031 253 N CA 1.644 54.766 53.050 0.120 0.000 0.852 253 N CB -0.159 38.364 38.487 0.061 0.000 1.018 253 N HN 0.693 nan 8.380 nan 0.000 0.423 254 I N 0.483 121.141 120.570 0.146 0.000 2.252 254 I HA -0.221 3.949 4.170 0.001 0.000 0.245 254 I C 2.269 178.533 176.117 0.246 0.000 1.102 254 I CA 0.827 62.206 61.300 0.132 0.000 1.385 254 I CB -1.671 36.452 38.000 0.205 0.000 1.064 254 I HN 0.183 nan 8.210 nan 0.000 0.414 255 Y N 1.561 121.975 120.300 0.189 0.000 2.145 255 Y HA -0.287 4.264 4.550 0.001 0.000 0.286 255 Y C 3.084 179.143 175.900 0.264 0.000 1.145 255 Y CA 2.140 60.367 58.100 0.211 0.000 1.148 255 Y CB -0.523 37.982 38.460 0.074 0.000 0.981 255 Y HN 0.230 nan 8.280 nan 0.000 0.507 256 H N 0.818 120.109 119.070 0.368 0.000 2.387 256 H HA -0.177 4.380 4.556 0.001 0.000 0.299 256 H C 2.262 177.721 175.328 0.218 0.000 1.090 256 H CA 1.964 58.240 56.048 0.380 0.000 1.332 256 H CB -0.104 29.860 29.762 0.337 0.000 1.386 256 H HN 0.416 nan 8.280 nan 0.000 0.516 257 K N 0.030 120.510 120.400 0.134 0.000 2.002 257 K HA -0.152 4.168 4.320 0.001 0.000 0.209 257 K C 2.219 178.722 176.600 -0.161 0.000 1.048 257 K CA 1.698 57.931 56.287 -0.089 0.000 0.930 257 K CB -0.338 31.992 32.500 -0.284 0.000 0.714 257 K HN 0.215 nan 8.250 nan 0.000 0.438 258 F N -0.264 119.710 119.950 0.041 0.000 2.259 258 F HA -0.088 4.440 4.527 0.001 0.000 0.298 258 F C 2.119 177.897 175.800 -0.037 0.000 1.088 258 F CA 0.521 58.516 58.000 -0.009 0.000 1.358 258 F CB -0.171 38.803 39.000 -0.043 0.000 1.040 258 F HN 0.058 nan 8.300 nan 0.000 0.505 259 F N 1.270 121.197 119.950 -0.038 0.000 2.113 259 F HA -0.236 4.291 4.527 0.001 0.000 0.297 259 F C 2.804 178.603 175.800 -0.002 0.000 1.103 259 F CA 1.949 59.906 58.000 -0.071 0.000 1.248 259 F CB -0.575 38.397 39.000 -0.046 0.000 0.999 259 F HN -0.051 nan 8.300 nan 0.000 0.475 260 T N -1.055 113.600 114.554 0.168 0.000 2.867 260 T HA -0.169 4.181 4.350 0.001 0.000 0.268 260 T C 2.073 176.803 174.700 0.049 0.000 1.057 260 T CA 1.389 63.521 62.100 0.053 0.000 1.136 260 T CB -0.904 67.874 68.868 -0.150 0.000 0.874 260 T HN 0.339 nan 8.240 nan 0.000 0.466 261 L N -0.819 120.436 121.223 0.054 0.000 2.083 261 L HA -0.006 4.335 4.340 0.001 0.000 0.209 261 L C 2.610 179.511 176.870 0.052 0.000 1.083 261 L CA 1.604 56.476 54.840 0.054 0.000 0.752 261 L CB -0.595 41.520 42.059 0.094 0.000 0.899 261 L HN 0.231 nan 8.230 nan 0.000 0.433 262 Y N 0.504 120.775 120.300 -0.048 0.000 2.200 262 Y HA -0.224 4.327 4.550 0.001 0.000 0.290 262 Y C 2.331 178.176 175.900 -0.092 0.000 1.137 262 Y CA 1.446 59.486 58.100 -0.100 0.000 1.163 262 Y CB -0.085 38.246 38.460 -0.216 0.000 0.988 262 Y HN -0.003 nan 8.280 nan 0.000 0.518 263 L N 0.291 121.588 121.223 0.124 0.000 2.017 263 L HA -0.226 4.114 4.340 0.001 0.000 0.208 263 L C 2.527 179.396 176.870 -0.002 0.000 1.073 263 L CA 2.018 56.910 54.840 0.086 0.000 0.745 263 L CB -0.804 41.331 42.059 0.126 0.000 0.894 263 L HN 0.376 nan 8.230 nan 0.000 0.432 264 E N 0.598 120.793 120.200 -0.008 0.000 2.153 264 E HA -0.248 4.102 4.350 0.001 0.000 0.194 264 E C 1.879 178.442 176.600 -0.062 0.000 0.988 264 E CA 1.042 57.425 56.400 -0.028 0.000 0.811 264 E CB -0.289 29.401 29.700 -0.016 0.000 0.746 264 E HN 0.467 nan 8.360 nan 0.000 0.466 265 K N 0.339 120.674 120.400 -0.108 0.000 2.280 265 K HA -0.071 4.250 4.320 0.001 0.000 0.202 265 K C 1.487 177.998 176.600 -0.149 0.000 1.047 265 K CA 0.978 57.180 56.287 -0.141 0.000 0.942 265 K CB 0.120 32.490 32.500 -0.216 0.000 0.739 265 K HN 0.132 nan 8.250 nan 0.000 0.457 266 E N -0.430 119.677 120.200 -0.154 0.000 2.474 266 E HA 0.046 4.397 4.350 0.001 0.000 0.195 266 E C 0.795 177.362 176.600 -0.055 0.000 1.039 266 E CA 0.304 56.638 56.400 -0.111 0.000 0.881 266 E CB 0.805 30.442 29.700 -0.105 0.000 0.970 266 E HN 0.430 nan 8.360 nan 0.000 0.486 267 G N 1.761 110.532 108.800 -0.048 0.000 2.160 267 G HA2 -0.225 3.735 3.960 0.001 0.000 0.244 267 G HA3 -0.225 3.735 3.960 0.001 0.000 0.244 267 G C 0.115 175.004 174.900 -0.019 0.000 1.022 267 G CA -0.100 44.982 45.100 -0.030 0.000 0.741 267 G HN 0.163 nan 8.290 nan 0.000 0.508 268 I N 0.965 121.528 120.570 -0.012 0.000 2.336 268 I HA 0.443 4.614 4.170 0.001 0.000 0.292 268 I C 1.010 177.122 176.117 -0.008 0.000 0.991 268 I CA -1.410 59.890 61.300 -0.001 0.000 1.227 268 I CB 1.286 39.304 38.000 0.029 0.000 1.366 268 I HN 0.023 nan 8.210 nan 0.000 0.466 269 I N 5.392 125.944 120.570 -0.030 0.000 2.472 269 I HA 0.163 4.334 4.170 0.001 0.000 0.290 269 I C 0.679 176.747 176.117 -0.080 0.000 1.016 269 I CA -0.005 61.266 61.300 -0.048 0.000 1.348 269 I CB 1.296 39.259 38.000 -0.061 0.000 1.417 269 I HN 0.661 nan 8.210 nan 0.000 0.521 270 S N 3.856 119.511 115.700 -0.074 0.000 2.607 270 S HA 0.666 5.137 4.470 0.001 0.000 0.303 270 S C -1.086 173.432 174.600 -0.135 0.000 1.086 270 S CA -0.774 57.360 58.200 -0.111 0.000 0.995 270 S CB 2.667 65.836 63.200 -0.051 0.000 1.084 270 S HN 0.615 nan 8.310 nan 0.000 0.507 271 D N 0.297 120.582 120.400 -0.192 0.000 2.977 271 D HA 0.268 4.908 4.640 0.001 0.000 0.220 271 D C 0.368 176.655 176.300 -0.020 0.000 1.267 271 D CA -0.611 53.322 54.000 -0.111 0.000 0.884 271 D CB 1.401 42.073 40.800 -0.213 0.000 1.667 271 D HN 0.511 nan 8.370 nan 0.000 0.536 272 L N 2.324 123.558 121.223 0.018 0.000 2.376 272 L HA 0.250 4.590 4.340 0.001 0.000 0.219 272 L C 1.500 178.419 176.870 0.082 0.000 1.133 272 L CA 0.911 55.752 54.840 0.003 0.000 0.816 272 L CB -0.809 41.244 42.059 -0.011 0.000 0.933 272 L HN 0.750 nan 8.230 nan 0.000 0.449 273 G N 1.358 110.262 108.800 0.172 0.000 2.796 273 G HA2 -0.272 3.688 3.960 0.001 0.000 0.571 273 G HA3 -0.272 3.688 3.960 0.001 0.000 0.571 273 G C 0.181 175.116 174.900 0.058 0.000 1.370 273 G CA 0.094 45.289 45.100 0.159 0.000 0.856 273 G HN 0.444 nan 8.290 nan 0.000 0.538 274 K N -1.354 119.056 120.400 0.016 0.000 2.614 274 K HA 0.341 4.661 4.320 0.001 0.000 0.190 274 K C 0.575 177.165 176.600 -0.016 0.000 1.255 274 K CA -0.457 55.832 56.287 0.003 0.000 1.099 274 K CB 0.879 33.385 32.500 0.010 0.000 1.023 274 K HN 0.617 nan 8.250 nan 0.000 0.576 275 R N 1.029 121.510 120.500 -0.031 0.000 2.939 275 R HA 0.402 4.742 4.340 0.001 0.000 0.254 275 R C -0.497 175.787 176.300 -0.027 0.000 1.123 275 R CA -0.776 55.302 56.100 -0.036 0.000 1.020 275 R CB 1.716 31.983 30.300 -0.055 0.000 1.206 275 R HN 0.223 nan 8.270 nan 0.000 0.491 276 S N -0.021 115.667 115.700 -0.020 0.000 2.646 276 S HA 0.284 4.755 4.470 0.001 0.000 0.276 276 S C -2.052 172.545 174.600 -0.005 0.000 1.222 276 S CA -1.203 56.994 58.200 -0.006 0.000 1.014 276 S CB 1.811 65.014 63.200 0.005 0.000 0.991 276 S HN 0.264 nan 8.310 nan 0.000 0.533 277 P HA -0.146 nan 4.420 nan 0.000 0.216 277 P C 1.658 178.965 177.300 0.011 0.000 1.153 277 P CA 1.236 64.337 63.100 0.002 0.000 0.848 277 P CB -0.042 31.660 31.700 0.003 0.000 0.787 278 E N -0.173 120.042 120.200 0.025 0.000 2.118 278 E HA -0.180 4.170 4.350 0.001 0.000 0.195 278 E C 1.886 178.512 176.600 0.044 0.000 0.992 278 E CA 1.276 57.704 56.400 0.046 0.000 0.804 278 E CB -1.271 28.473 29.700 0.073 0.000 0.741 278 E HN 0.179 nan 8.360 nan 0.000 0.458 279 I N 1.981 122.563 120.570 0.020 0.000 2.394 279 I HA -0.100 4.071 4.170 0.001 0.000 0.251 279 I C 2.530 178.613 176.117 -0.056 0.000 1.136 279 I CA 1.398 62.676 61.300 -0.036 0.000 1.425 279 I CB -1.438 36.525 38.000 -0.061 0.000 1.079 279 I HN 0.231 nan 8.210 nan 0.000 0.425 280 G N 0.284 109.077 108.800 -0.012 0.000 2.443 280 G HA2 -0.153 3.808 3.960 0.001 0.000 0.219 280 G HA3 -0.153 3.808 3.960 0.001 0.000 0.219 280 G C 1.804 176.742 174.900 0.062 0.000 1.131 280 G CA 0.777 45.899 45.100 0.037 0.000 0.775 280 G HN 0.478 nan 8.290 nan 0.000 0.547 281 A N 0.126 122.965 122.820 0.032 0.000 1.968 281 A HA 0.181 4.502 4.320 0.001 0.000 0.217 281 A C 2.532 180.149 177.584 0.055 0.000 1.169 281 A CA 1.490 53.552 52.037 0.042 0.000 0.638 281 A CB -0.349 18.674 19.000 0.038 0.000 0.812 281 A HN 0.220 nan 8.150 nan 0.000 0.446 282 V N 0.175 120.095 119.914 0.010 0.000 2.427 282 V HA -0.230 3.891 4.120 0.001 0.000 0.248 282 V C 2.367 178.404 176.094 -0.095 0.000 1.051 282 V CA 1.840 64.116 62.300 -0.039 0.000 1.048 282 V CB -0.653 31.056 31.823 -0.190 0.000 0.666 282 V HN 0.563 nan 8.190 nan 0.000 0.456 283 I N -0.410 120.089 120.570 -0.118 0.000 2.226 283 I HA -0.237 3.933 4.170 0.001 0.000 0.245 283 I C 2.401 178.584 176.117 0.110 0.000 1.100 283 I CA 1.298 62.549 61.300 -0.082 0.000 1.374 283 I CB -0.331 37.618 38.000 -0.085 0.000 1.057 283 I HN 0.311 nan 8.210 nan 0.000 0.413 284 L N 1.200 122.550 121.223 0.211 0.000 2.042 284 L HA -0.196 4.145 4.340 0.001 0.000 0.210 284 L C 2.514 179.508 176.870 0.208 0.000 1.076 284 L CA 2.241 57.258 54.840 0.294 0.000 0.749 284 L CB -0.714 41.458 42.059 0.188 0.000 0.893 284 L HN 0.193 nan 8.230 nan 0.000 0.432 285 A N -1.750 121.180 122.820 0.183 0.000 1.898 285 A HA -0.201 4.119 4.320 0.001 0.000 0.216 285 A C 2.155 179.882 177.584 0.237 0.000 1.181 285 A CA 1.491 53.642 52.037 0.190 0.000 0.620 285 A CB -1.027 18.088 19.000 0.193 0.000 0.819 285 A HN 0.514 nan 8.150 nan 0.000 0.442 286 Y N 0.672 120.993 120.300 0.034 0.000 2.128 286 Y HA -0.186 4.365 4.550 0.001 0.000 0.284 286 Y C 2.437 178.346 175.900 0.016 0.000 1.154 286 Y CA 1.631 59.739 58.100 0.013 0.000 1.149 286 Y CB -0.160 38.290 38.460 -0.017 0.000 0.976 286 Y HN 0.180 nan 8.280 nan 0.000 0.505 287 K N -0.040 120.472 120.400 0.186 0.000 2.097 287 K HA -0.216 4.105 4.320 0.001 0.000 0.206 287 K C 2.045 178.703 176.600 0.097 0.000 1.049 287 K CA 1.532 57.883 56.287 0.108 0.000 0.933 287 K CB -0.237 32.317 32.500 0.090 0.000 0.717 287 K HN 0.305 nan 8.250 nan 0.000 0.442 288 E N 0.728 120.997 120.200 0.114 0.000 2.047 288 E HA -0.123 4.228 4.350 0.001 0.000 0.191 288 E C 1.735 178.367 176.600 0.053 0.000 0.987 288 E CA 1.255 57.710 56.400 0.091 0.000 0.799 288 E CB 0.114 29.874 29.700 0.100 0.000 0.752 288 E HN 0.125 nan 8.360 nan 0.000 0.449 289 V N -3.218 116.716 119.914 0.034 0.000 3.608 289 V HA 0.408 4.528 4.120 0.001 0.000 0.269 289 V C 1.331 177.401 176.094 -0.039 0.000 1.245 289 V CA 0.621 62.917 62.300 -0.007 0.000 1.138 289 V CB -0.215 31.593 31.823 -0.025 0.000 0.841 289 V HN 0.350 nan 8.190 nan 0.000 0.451 290 G N -0.404 108.376 108.800 -0.034 0.000 2.142 290 G HA2 -0.228 3.733 3.960 0.001 0.000 0.225 290 G HA3 -0.228 3.733 3.960 0.001 0.000 0.225 290 G C 0.064 174.896 174.900 -0.114 0.000 1.015 290 G CA -0.067 45.004 45.100 -0.048 0.000 0.716 290 G HN 0.692 nan 8.290 nan 0.000 0.508 291 c N 0.298 118.752 118.600 -0.245 0.000 2.466 291 c HA 0.515 5.086 4.570 0.001 0.000 0.379 291 c C 0.846 174.818 174.090 -0.196 0.000 1.251 291 c CA -0.375 55.685 56.329 -0.448 0.000 2.263 291 c CB 1.104 42.899 42.510 -1.191 0.000 2.511 291 c HN 0.602 nan 8.230 nan 0.000 0.573 292 D N 1.470 121.829 120.400 -0.069 0.000 2.342 292 D HA 0.132 4.772 4.640 0.001 0.000 0.260 292 D C 0.990 177.445 176.300 0.258 0.000 1.278 292 D CA 0.039 54.091 54.000 0.087 0.000 0.910 292 D CB 0.261 41.089 40.800 0.047 0.000 1.079 292 D HN 0.455 nan 8.370 nan 0.000 0.496 293 I N 3.196 123.912 120.570 0.243 0.000 2.423 293 I HA -0.238 3.932 4.170 0.001 0.000 0.254 293 I C 2.228 178.364 176.117 0.032 0.000 1.151 293 I CA 0.838 62.215 61.300 0.129 0.000 1.421 293 I CB -0.071 37.941 38.000 0.021 0.000 1.079 293 I HN 0.422 nan 8.210 nan 0.000 0.431 294 K N 0.890 121.316 120.400 0.044 0.000 2.283 294 K HA -0.135 4.186 4.320 0.001 0.000 0.202 294 K C 1.907 178.524 176.600 0.029 0.000 1.048 294 K CA 1.015 57.314 56.287 0.019 0.000 0.948 294 K CB 0.076 32.588 32.500 0.020 0.000 0.742 294 K HN 0.305 nan 8.250 nan 0.000 0.458 295 K N 0.320 120.761 120.400 0.069 0.000 2.296 295 K HA -0.007 4.314 4.320 0.001 0.000 0.200 295 K C 1.886 178.522 176.600 0.059 0.000 1.048 295 K CA 0.430 56.764 56.287 0.080 0.000 0.966 295 K CB 0.198 32.770 32.500 0.120 0.000 0.754 295 K HN 0.127 nan 8.250 nan 0.000 0.466 296 L N 0.645 121.869 121.223 0.002 0.000 2.145 296 L HA 0.085 4.425 4.340 0.001 0.000 0.201 296 L C 0.210 176.987 176.870 -0.155 0.000 1.075 296 L CA 0.637 55.374 54.840 -0.171 0.000 0.773 296 L CB 0.468 42.239 42.059 -0.481 0.000 0.936 296 L HN 0.012 nan 8.230 nan 0.000 0.451 297 I N -0.155 120.345 120.570 -0.117 0.000 2.441 297 I HA 0.302 4.473 4.170 0.001 0.000 0.295 297 I C 0.650 176.741 176.117 -0.042 0.000 0.994 297 I CA -0.199 61.048 61.300 -0.088 0.000 1.144 297 I CB 1.183 39.122 38.000 -0.101 0.000 1.314 297 I HN 0.153 nan 8.210 nan 0.000 0.445 298 S N 0.000 115.683 115.700 -0.029 0.000 2.498 298 S HA 0.000 4.471 4.470 0.001 0.000 0.327 298 S CA 0.000 58.193 58.200 -0.013 0.000 1.107 298 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 298 S HN 0.000 nan 8.310 nan 0.000 0.517