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 1w0m_1_H DATA FIRST_RESID 1 DATA SEQUENCE MRLPILIINF KAYGEAAGKR AVELAKAAER AARELGVNIV VAPNHLELGL DATA SEQUENCE VSQSVDIPVY AQGADVEAGG AHTAHVSLEN IKEAGGSGVI LNHSEAPLKL DATA SEQUENCE NDLARLVAKA KSLGLDVVVC APDPRTSLAA AALGPHAVAV EPPELIGTGR DATA SEQUENCE AVSRYKPEAI VETVGLVSRH FPEVSVITGA GIESGDDVAA ALRLGTRGVL DATA SEQUENCE LASAAVKAKD PYAKIVELAK PLSELR 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 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.256 55.300 -0.073 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 R N 1.427 121.927 120.500 0.000 0.000 2.370 2 R HA 0.329 4.669 4.340 -0.000 0.000 0.309 2 R C 0.395 176.700 176.300 0.009 0.000 1.059 2 R CA -0.466 55.634 56.100 0.001 0.000 0.981 2 R CB 0.435 30.734 30.300 -0.001 0.000 0.972 2 R HN 0.566 nan 8.270 nan 0.000 0.437 3 L N 4.964 126.193 121.223 0.011 0.000 2.091 3 L HA -0.251 4.089 4.340 -0.000 0.000 0.246 3 L C -1.258 175.625 176.870 0.021 0.000 1.105 3 L CA 2.112 56.963 54.840 0.018 0.000 0.840 3 L CB -1.584 40.485 42.059 0.016 0.000 0.938 3 L HN 0.592 nan 8.230 nan 0.000 0.443 4 P HA 0.249 nan 4.420 nan 0.000 0.276 4 P C -0.605 176.701 177.300 0.010 0.000 1.243 4 P CA 0.458 63.567 63.100 0.014 0.000 0.768 4 P CB 0.667 32.373 31.700 0.010 0.000 0.856 5 I N 3.656 124.235 120.570 0.014 0.000 2.647 5 I HA 0.498 4.668 4.170 -0.000 0.000 0.295 5 I C -1.538 174.579 176.117 0.001 0.000 1.078 5 I CA -1.416 59.886 61.300 0.004 0.000 1.048 5 I CB 1.996 40.005 38.000 0.017 0.000 1.239 5 I HN 0.113 nan 8.210 nan 0.000 0.421 6 L N 8.446 129.658 121.223 -0.019 0.000 2.343 6 L HA 0.602 4.942 4.340 -0.000 0.000 0.278 6 L C -1.444 175.405 176.870 -0.036 0.000 0.996 6 L CA -0.102 54.730 54.840 -0.013 0.000 0.831 6 L CB 1.284 43.336 42.059 -0.012 0.000 1.232 6 L HN 0.401 nan 8.230 nan 0.000 0.413 7 I N 6.223 126.782 120.570 -0.018 0.000 2.339 7 I HA 0.371 4.541 4.170 -0.000 0.000 0.290 7 I C -0.503 175.621 176.117 0.013 0.000 0.994 7 I CA -0.636 60.638 61.300 -0.043 0.000 1.191 7 I CB 1.463 39.456 38.000 -0.011 0.000 1.343 7 I HN 0.400 nan 8.210 nan 0.000 0.458 8 I N 5.318 125.899 120.570 0.020 0.000 2.297 8 I HA 0.189 4.359 4.170 -0.000 0.000 0.291 8 I C 0.006 176.208 176.117 0.141 0.000 1.033 8 I CA -0.294 61.084 61.300 0.130 0.000 1.253 8 I CB 0.617 38.769 38.000 0.252 0.000 1.396 8 I HN 0.547 nan 8.210 nan 0.000 0.476 9 N N 6.092 124.894 118.700 0.170 0.000 2.420 9 N HA 0.200 4.940 4.740 -0.000 0.000 0.249 9 N C 0.351 176.070 175.510 0.348 0.000 1.033 9 N CA -0.290 52.846 53.050 0.142 0.000 0.944 9 N CB 0.597 39.138 38.487 0.090 0.000 1.113 9 N HN 0.209 nan 8.380 nan 0.000 0.502 10 F N 3.100 123.074 119.950 0.040 0.000 2.558 10 F HA 0.130 4.657 4.527 -0.000 0.000 0.298 10 F C 1.523 177.382 175.800 0.098 0.000 1.119 10 F CA 0.043 58.096 58.000 0.088 0.000 1.451 10 F CB -0.743 38.285 39.000 0.048 0.000 1.091 10 F HN 0.492 nan 8.300 nan 0.000 0.563 11 K N -0.440 120.044 120.400 0.139 0.000 2.020 11 K HA -0.285 4.035 4.320 -0.000 0.000 0.142 11 K C 0.738 177.277 176.600 -0.102 0.000 1.458 11 K CA 1.193 57.418 56.287 -0.103 0.000 0.544 11 K CB -1.443 30.889 32.500 -0.280 0.000 0.566 11 K HN 0.137 nan 8.250 nan 0.000 0.927 12 A N 0.407 123.079 122.820 -0.245 0.000 2.637 12 A HA 0.314 4.634 4.320 -0.000 0.000 0.293 12 A C -0.641 176.876 177.584 -0.112 0.000 1.216 12 A CA -0.237 51.711 52.037 -0.148 0.000 0.956 12 A CB -0.115 18.789 19.000 -0.161 0.000 1.174 12 A HN 0.386 nan 8.150 nan 0.000 0.525 13 Y N -0.729 119.571 120.300 -0.000 0.000 2.610 13 Y HA 0.202 4.752 4.550 -0.000 0.000 0.332 13 Y C 1.860 177.747 175.900 -0.022 0.000 1.201 13 Y CA 0.665 58.755 58.100 -0.016 0.000 1.465 13 Y CB 0.917 39.358 38.460 -0.031 0.000 1.283 13 Y HN 0.293 nan 8.280 nan 0.000 0.563 14 G N 2.072 110.967 108.800 0.158 0.000 2.408 14 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 14 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 14 G C 1.140 176.065 174.900 0.042 0.000 1.150 14 G CA 0.561 45.705 45.100 0.074 0.000 0.776 14 G HN 0.700 nan 8.290 nan 0.000 0.542 15 E N 0.410 120.628 120.200 0.031 0.000 2.331 15 E HA 0.105 4.455 4.350 -0.000 0.000 0.199 15 E C 1.983 178.529 176.600 -0.089 0.000 1.008 15 E CA 0.966 57.338 56.400 -0.046 0.000 0.843 15 E CB -0.044 29.592 29.700 -0.106 0.000 0.761 15 E HN 0.430 nan 8.360 nan 0.000 0.507 16 A N -0.378 122.406 122.820 -0.061 0.000 2.589 16 A HA 0.652 4.972 4.320 -0.000 0.000 0.283 16 A C 0.559 178.141 177.584 -0.003 0.000 1.187 16 A CA 0.055 51.998 52.037 -0.156 0.000 0.957 16 A CB 0.319 19.103 19.000 -0.360 0.000 1.175 16 A HN 0.172 nan 8.150 nan 0.000 0.532 17 A N -1.109 121.728 122.820 0.029 0.000 2.264 17 A HA 0.732 5.052 4.320 -0.000 0.000 0.304 17 A C 1.311 178.921 177.584 0.042 0.000 1.100 17 A CA 0.325 52.395 52.037 0.055 0.000 0.839 17 A CB -0.239 18.790 19.000 0.047 0.000 1.121 17 A HN 2.023 nan 8.150 nan 0.000 0.496 18 G N 0.604 109.434 108.800 0.050 0.000 2.596 18 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.295 18 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.295 18 G C 0.822 175.748 174.900 0.043 0.000 1.240 18 G CA 0.972 46.096 45.100 0.041 0.000 0.985 18 G HN 0.872 nan 8.290 nan 0.000 0.555 19 K N 0.608 121.026 120.400 0.029 0.000 2.209 19 K HA 0.080 4.400 4.320 -0.000 0.000 0.204 19 K C 2.711 179.324 176.600 0.023 0.000 1.048 19 K CA 1.513 57.816 56.287 0.027 0.000 0.940 19 K CB -0.247 32.263 32.500 0.016 0.000 0.729 19 K HN 0.442 nan 8.250 nan 0.000 0.451 20 R N -0.240 120.264 120.500 0.007 0.000 2.159 20 R HA -0.076 4.264 4.340 -0.000 0.000 0.237 20 R C 2.043 178.327 176.300 -0.026 0.000 1.131 20 R CA 1.111 57.197 56.100 -0.024 0.000 0.982 20 R CB -0.379 29.894 30.300 -0.045 0.000 0.868 20 R HN 0.205 nan 8.270 nan 0.000 0.453 21 A N 0.706 123.554 122.820 0.048 0.000 1.877 21 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 21 A C 2.379 180.092 177.584 0.214 0.000 1.186 21 A CA 1.388 53.532 52.037 0.180 0.000 0.620 21 A CB -0.481 18.663 19.000 0.240 0.000 0.822 21 A HN 0.105 nan 8.150 nan 0.000 0.443 22 V N 0.038 120.027 119.914 0.125 0.000 2.358 22 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 22 V C 2.390 178.531 176.094 0.078 0.000 1.047 22 V CA 2.200 64.562 62.300 0.103 0.000 1.035 22 V CB -0.892 30.970 31.823 0.065 0.000 0.658 22 V HN 0.623 nan 8.190 nan 0.000 0.452 23 E N -0.134 120.091 120.200 0.041 0.000 2.038 23 E HA -0.269 4.081 4.350 -0.000 0.000 0.195 23 E C 2.157 178.769 176.600 0.019 0.000 1.000 23 E CA 1.540 57.950 56.400 0.017 0.000 0.803 23 E CB -0.274 29.420 29.700 -0.009 0.000 0.750 23 E HN 0.371 nan 8.360 nan 0.000 0.448 24 L N 0.999 122.209 121.223 -0.021 0.000 2.012 24 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 24 L C 2.215 179.155 176.870 0.117 0.000 1.073 24 L CA 2.092 56.894 54.840 -0.064 0.000 0.748 24 L CB -0.789 41.021 42.059 -0.415 0.000 0.891 24 L HN 0.067 nan 8.230 nan 0.000 0.431 25 A N -0.868 122.104 122.820 0.254 0.000 1.940 25 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 25 A C 2.361 180.028 177.584 0.138 0.000 1.176 25 A CA 2.076 54.272 52.037 0.264 0.000 0.631 25 A CB -0.518 18.612 19.000 0.217 0.000 0.814 25 A HN 0.514 nan 8.150 nan 0.000 0.446 26 K N -0.567 119.892 120.400 0.099 0.000 2.097 26 K HA 0.021 4.341 4.320 -0.000 0.000 0.205 26 K C 2.292 178.940 176.600 0.081 0.000 1.050 26 K CA 0.934 57.261 56.287 0.068 0.000 0.938 26 K CB -0.269 32.255 32.500 0.040 0.000 0.718 26 K HN 0.444 nan 8.250 nan 0.000 0.442 27 A N 1.466 124.343 122.820 0.095 0.000 1.933 27 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 27 A C 2.336 180.035 177.584 0.192 0.000 1.175 27 A CA 1.785 53.917 52.037 0.159 0.000 0.628 27 A CB -0.588 18.496 19.000 0.140 0.000 0.814 27 A HN 0.325 nan 8.150 nan 0.000 0.444 28 A N -0.332 122.568 122.820 0.134 0.000 1.902 28 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 28 A C 2.027 179.666 177.584 0.092 0.000 1.181 28 A CA 1.783 53.884 52.037 0.107 0.000 0.623 28 A CB -0.523 18.549 19.000 0.119 0.000 0.818 28 A HN 0.669 nan 8.150 nan 0.000 0.443 29 E N -0.298 119.955 120.200 0.088 0.000 2.077 29 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 29 E C 2.271 178.922 176.600 0.085 0.000 0.989 29 E CA 1.077 57.516 56.400 0.066 0.000 0.800 29 E CB -0.097 29.634 29.700 0.051 0.000 0.746 29 E HN 0.592 nan 8.360 nan 0.000 0.452 30 R N 0.077 120.650 120.500 0.122 0.000 2.080 30 R HA -0.141 4.199 4.340 -0.000 0.000 0.236 30 R C 2.501 178.955 176.300 0.257 0.000 1.137 30 R CA 1.304 57.499 56.100 0.158 0.000 0.943 30 R CB -0.461 29.910 30.300 0.118 0.000 0.846 30 R HN 0.189 nan 8.270 nan 0.000 0.431 31 A N 1.290 124.294 122.820 0.306 0.000 1.917 31 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 31 A C 2.383 180.002 177.584 0.059 0.000 1.182 31 A CA 1.927 54.034 52.037 0.118 0.000 0.633 31 A CB -0.773 18.192 19.000 -0.058 0.000 0.819 31 A HN 0.452 nan 8.150 nan 0.000 0.448 32 A N -0.628 122.224 122.820 0.054 0.000 1.972 32 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 32 A C 2.275 179.878 177.584 0.033 0.000 1.169 32 A CA 1.557 53.610 52.037 0.027 0.000 0.635 32 A CB -0.396 18.614 19.000 0.018 0.000 0.810 32 A HN 0.581 nan 8.150 nan 0.000 0.446 33 R N -1.093 119.439 120.500 0.053 0.000 2.080 33 R HA -0.024 4.316 4.340 -0.000 0.000 0.222 33 R C 1.980 178.311 176.300 0.051 0.000 1.107 33 R CA 1.194 57.321 56.100 0.045 0.000 0.980 33 R CB -0.281 30.046 30.300 0.044 0.000 0.879 33 R HN 0.460 nan 8.270 nan 0.000 0.439 34 E N 0.663 120.912 120.200 0.082 0.000 2.267 34 E HA -0.119 4.231 4.350 -0.000 0.000 0.197 34 E C 1.367 177.993 176.600 0.043 0.000 0.998 34 E CA 0.993 57.441 56.400 0.081 0.000 0.830 34 E CB 0.142 29.929 29.700 0.145 0.000 0.751 34 E HN 0.272 nan 8.360 nan 0.000 0.491 35 L N -2.428 118.812 121.223 0.028 0.000 2.781 35 L HA 0.316 4.656 4.340 -0.000 0.000 0.245 35 L C 1.144 178.019 176.870 0.009 0.000 1.118 35 L CA 0.139 54.985 54.840 0.010 0.000 0.918 35 L CB 0.528 42.583 42.059 -0.007 0.000 1.246 35 L HN 0.178 nan 8.230 nan 0.000 0.526 36 G N 1.620 110.428 108.800 0.013 0.000 2.246 36 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.273 36 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.273 36 G C -0.175 174.727 174.900 0.004 0.000 1.055 36 G CA 0.251 45.357 45.100 0.009 0.000 0.851 36 G HN 0.121 nan 8.290 nan 0.000 0.500 37 V N -0.038 119.877 119.914 0.001 0.000 2.628 37 V HA 0.500 4.620 4.120 -0.000 0.000 0.306 37 V C 0.402 176.491 176.094 -0.009 0.000 1.045 37 V CA -1.040 61.258 62.300 -0.004 0.000 0.905 37 V CB 1.978 33.796 31.823 -0.008 0.000 0.997 37 V HN 0.374 nan 8.190 nan 0.000 0.436 38 N N 4.268 122.960 118.700 -0.013 0.000 2.466 38 N HA 0.245 4.984 4.740 -0.000 0.000 0.263 38 N C -0.677 174.807 175.510 -0.043 0.000 1.178 38 N CA 0.112 53.147 53.050 -0.026 0.000 0.983 38 N CB -0.167 38.306 38.487 -0.023 0.000 1.331 38 N HN 0.571 nan 8.380 nan 0.000 0.500 39 I N 3.116 123.659 120.570 -0.044 0.000 2.315 39 I HA 0.235 4.405 4.170 -0.000 0.000 0.291 39 I C -0.119 175.936 176.117 -0.102 0.000 1.006 39 I CA -0.919 60.348 61.300 -0.054 0.000 1.265 39 I CB 1.238 39.225 38.000 -0.022 0.000 1.387 39 I HN 0.048 nan 8.210 nan 0.000 0.475 40 V N 7.274 127.085 119.914 -0.172 0.000 2.732 40 V HA 0.466 4.586 4.120 -0.000 0.000 0.310 40 V C -0.079 175.861 176.094 -0.256 0.000 1.053 40 V CA -0.702 61.407 62.300 -0.318 0.000 0.957 40 V CB 2.676 34.109 31.823 -0.650 0.000 1.018 40 V HN 0.407 nan 8.190 nan 0.000 0.452 41 V N 2.460 122.199 119.914 -0.293 0.000 2.656 41 V HA 0.834 4.954 4.120 -0.000 0.000 0.307 41 V C -0.127 175.718 176.094 -0.415 0.000 1.051 41 V CA -0.307 61.806 62.300 -0.312 0.000 0.893 41 V CB 1.997 33.690 31.823 -0.217 0.000 0.999 41 V HN 1.016 nan 8.190 nan 0.000 0.426 42 A N 7.888 130.373 122.820 -0.558 0.000 2.709 42 A HA 0.762 5.082 4.320 -0.000 0.000 0.332 42 A C -2.748 174.456 177.584 -0.634 0.000 1.241 42 A CA -1.426 50.373 52.037 -0.396 0.000 0.782 42 A CB 0.817 19.731 19.000 -0.143 0.000 1.109 42 A HN 0.552 nan 8.150 nan 0.000 0.472 43 P HA 0.175 nan 4.420 nan 0.000 0.276 43 P C -0.329 176.916 177.300 -0.091 0.000 1.261 43 P CA -0.401 62.469 63.100 -0.383 0.000 0.800 43 P CB 0.777 32.366 31.700 -0.185 0.000 1.066 44 N N -0.633 118.089 118.700 0.037 0.000 2.453 44 N HA -0.070 4.670 4.740 -0.000 0.000 0.253 44 N C 1.100 176.618 175.510 0.014 0.000 1.252 44 N CA 0.214 53.237 53.050 -0.045 0.000 0.917 44 N CB -0.592 37.888 38.487 -0.011 0.000 1.117 44 N HN 0.412 nan 8.380 nan 0.000 0.442 45 H N 0.092 119.162 119.070 0.001 0.000 2.362 45 H HA -0.161 4.395 4.556 -0.000 0.000 0.294 45 H C 1.361 176.695 175.328 0.009 0.000 1.113 45 H CA 1.790 57.838 56.048 0.000 0.000 1.253 45 H CB -0.102 29.658 29.762 -0.004 0.000 1.363 45 H HN 0.416 nan 8.280 nan 0.000 0.494 46 L N 0.493 121.801 121.223 0.142 0.000 2.265 46 L HA -0.147 4.193 4.340 -0.000 0.000 0.215 46 L C 1.485 178.399 176.870 0.074 0.000 1.117 46 L CA 0.909 55.801 54.840 0.087 0.000 0.782 46 L CB -0.114 41.984 42.059 0.065 0.000 0.914 46 L HN 0.360 nan 8.230 nan 0.000 0.441 47 E N -0.373 119.876 120.200 0.081 0.000 2.498 47 E HA 0.059 4.409 4.350 -0.000 0.000 0.203 47 E C 1.864 178.502 176.600 0.063 0.000 1.013 47 E CA -0.022 56.424 56.400 0.077 0.000 0.927 47 E CB 0.392 30.156 29.700 0.106 0.000 1.012 47 E HN 0.366 nan 8.360 nan 0.000 0.482 48 L N 1.030 122.291 121.223 0.062 0.000 1.989 48 L HA -0.116 4.224 4.340 -0.000 0.000 0.211 48 L C 2.150 179.041 176.870 0.036 0.000 1.071 48 L CA 2.267 57.134 54.840 0.045 0.000 0.749 48 L CB -0.575 41.524 42.059 0.066 0.000 0.890 48 L HN 0.206 nan 8.230 nan 0.000 0.431 49 G N -0.437 108.385 108.800 0.036 0.000 2.421 49 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.216 49 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.216 49 G C 1.526 176.444 174.900 0.030 0.000 1.171 49 G CA 0.955 46.072 45.100 0.029 0.000 0.775 49 G HN 0.369 nan 8.290 nan 0.000 0.543 50 L N 0.817 122.061 121.223 0.035 0.000 1.989 50 L HA -0.070 4.270 4.340 -0.000 0.000 0.211 50 L C 2.965 179.859 176.870 0.041 0.000 1.071 50 L CA 1.664 56.526 54.840 0.037 0.000 0.749 50 L CB -0.709 41.377 42.059 0.044 0.000 0.890 50 L HN 0.093 nan 8.230 nan 0.000 0.431 51 V N -0.945 118.997 119.914 0.047 0.000 2.343 51 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 51 V C 2.606 178.719 176.094 0.031 0.000 1.051 51 V CA 1.834 64.163 62.300 0.049 0.000 1.036 51 V CB -0.682 31.170 31.823 0.048 0.000 0.654 51 V HN 0.517 nan 8.190 nan 0.000 0.451 52 S N -0.632 115.082 115.700 0.023 0.000 2.383 52 S HA -0.271 4.199 4.470 -0.000 0.000 0.229 52 S C 1.816 176.429 174.600 0.022 0.000 1.030 52 S CA 1.486 59.699 58.200 0.021 0.000 1.002 52 S CB -0.297 62.916 63.200 0.023 0.000 0.829 52 S HN 0.686 nan 8.310 nan 0.000 0.467 53 Q N 0.014 119.828 119.800 0.023 0.000 2.365 53 Q HA 0.228 4.568 4.340 -0.000 0.000 0.203 53 Q C 1.109 177.123 176.000 0.022 0.000 0.929 53 Q CA 0.186 56.002 55.803 0.021 0.000 0.948 53 Q CB 0.293 29.043 28.738 0.020 0.000 1.043 53 Q HN 0.327 nan 8.270 nan 0.000 0.505 54 S N -0.593 115.123 115.700 0.026 0.000 2.526 54 S HA 0.118 4.588 4.470 -0.000 0.000 0.220 54 S C 0.278 174.895 174.600 0.027 0.000 1.017 54 S CA -0.239 57.977 58.200 0.028 0.000 0.930 54 S CB 0.915 64.136 63.200 0.036 0.000 0.856 54 S HN 0.259 nan 8.310 nan 0.000 0.497 55 V N -1.417 118.513 119.914 0.026 0.000 3.160 55 V HA 0.631 4.751 4.120 -0.000 0.000 0.310 55 V C -0.956 175.148 176.094 0.017 0.000 1.181 55 V CA -0.858 61.456 62.300 0.024 0.000 1.047 55 V CB 1.845 33.686 31.823 0.030 0.000 1.068 55 V HN -0.091 nan 8.190 nan 0.000 0.441 56 D N 0.682 121.090 120.400 0.014 0.000 2.407 56 D HA 0.247 4.887 4.640 -0.000 0.000 0.208 56 D C 0.944 177.247 176.300 0.005 0.000 1.083 56 D CA 0.487 54.493 54.000 0.011 0.000 0.844 56 D CB 0.801 41.608 40.800 0.011 0.000 0.967 56 D HN 0.787 nan 8.370 nan 0.000 0.506 57 I N -0.452 120.118 120.570 -0.001 0.000 3.004 57 I HA 0.275 4.445 4.170 -0.000 0.000 0.287 57 I C -2.386 173.713 176.117 -0.032 0.000 1.144 57 I CA -1.822 59.468 61.300 -0.018 0.000 1.353 57 I CB -0.323 37.662 38.000 -0.024 0.000 1.417 57 I HN -0.383 nan 8.210 nan 0.000 0.602 58 P HA 0.157 nan 4.420 nan 0.000 0.268 58 P C -0.915 176.323 177.300 -0.103 0.000 1.205 58 P CA -0.101 62.972 63.100 -0.046 0.000 0.771 58 P CB 0.849 32.514 31.700 -0.058 0.000 0.858 59 V N 4.915 124.833 119.914 0.007 0.000 2.409 59 V HA 0.298 4.418 4.120 -0.000 0.000 0.291 59 V C -0.546 175.665 176.094 0.194 0.000 1.020 59 V CA -0.522 61.775 62.300 -0.005 0.000 0.848 59 V CB 0.602 32.421 31.823 -0.006 0.000 0.990 59 V HN 0.386 nan 8.190 nan 0.000 0.430 60 Y N 2.222 122.476 120.300 -0.076 0.000 2.387 60 Y HA 0.752 5.302 4.550 -0.000 0.000 0.330 60 Y C 0.597 176.467 175.900 -0.050 0.000 1.133 60 Y CA -1.670 56.401 58.100 -0.049 0.000 1.152 60 Y CB 1.786 40.222 38.460 -0.039 0.000 1.215 60 Y HN 0.683 nan 8.280 nan 0.000 0.466 61 A N 2.170 125.072 122.820 0.138 0.000 2.354 61 A HA 0.256 4.576 4.320 -0.000 0.000 0.269 61 A C 0.832 178.480 177.584 0.106 0.000 1.109 61 A CA -0.431 51.677 52.037 0.118 0.000 0.800 61 A CB 0.408 19.468 19.000 0.101 0.000 1.045 61 A HN 0.927 nan 8.150 nan 0.000 0.489 62 Q N 0.444 120.286 119.800 0.070 0.000 2.437 62 Q HA 0.179 4.519 4.340 -0.000 0.000 0.210 62 Q C 0.847 176.877 176.000 0.050 0.000 0.972 62 Q CA 0.954 56.743 55.803 -0.023 0.000 0.903 62 Q CB 0.120 28.725 28.738 -0.222 0.000 0.967 62 Q HN 0.994 nan 8.270 nan 0.000 0.486 63 G N -1.161 107.759 108.800 0.199 0.000 2.320 63 G HA2 0.565 4.525 3.960 -0.000 0.000 0.296 63 G HA3 0.565 4.525 3.960 -0.000 0.000 0.296 63 G C -2.083 172.913 174.900 0.160 0.000 1.306 63 G CA -0.282 44.917 45.100 0.166 0.000 0.836 63 G HN 0.146 nan 8.290 nan 0.000 0.517 64 A N -0.893 121.969 122.820 0.069 0.000 2.608 64 A HA 0.776 5.096 4.320 -0.000 0.000 0.292 64 A C -0.721 176.862 177.584 -0.002 0.000 1.066 64 A CA 0.560 52.595 52.037 -0.003 0.000 0.676 64 A CB 1.707 20.688 19.000 -0.031 0.000 1.277 64 A HN 1.430 nan 8.150 nan 0.000 0.413 65 D N -0.738 119.647 120.400 -0.024 0.000 2.516 65 D HA 0.330 4.970 4.640 -0.000 0.000 0.241 65 D C -0.388 175.839 176.300 -0.121 0.000 1.246 65 D CA 0.209 54.189 54.000 -0.033 0.000 0.808 65 D CB 0.412 41.236 40.800 0.039 0.000 1.147 65 D HN 0.411 nan 8.370 nan 0.000 0.527 66 V N 0.757 120.581 119.914 -0.150 0.000 2.841 66 V HA 0.230 4.350 4.120 -0.000 0.000 0.310 66 V C 0.655 176.644 176.094 -0.176 0.000 1.090 66 V CA -0.624 61.523 62.300 -0.255 0.000 0.930 66 V CB 2.772 34.327 31.823 -0.447 0.000 1.014 66 V HN -0.120 nan 8.190 nan 0.000 0.425 67 E N 2.095 122.194 120.200 -0.168 0.000 2.008 67 E HA 0.144 4.494 4.350 -0.000 0.000 0.191 67 E C 0.615 177.171 176.600 -0.073 0.000 0.986 67 E CA 1.295 57.634 56.400 -0.102 0.000 0.807 67 E CB 0.149 29.799 29.700 -0.083 0.000 0.766 67 E HN 0.776 nan 8.360 nan 0.000 0.450 68 A N 0.729 123.512 122.820 -0.062 0.000 2.322 68 A HA 0.618 4.938 4.320 -0.000 0.000 0.327 68 A C 0.272 177.894 177.584 0.064 0.000 1.134 68 A CA -0.194 51.843 52.037 -0.000 0.000 0.831 68 A CB 1.151 20.162 19.000 0.018 0.000 1.288 68 A HN 0.190 nan 8.150 nan 0.000 0.472 69 G N -1.200 107.644 108.800 0.074 0.000 2.699 69 G HA2 0.574 4.534 3.960 -0.000 0.000 0.246 69 G HA3 0.574 4.534 3.960 -0.000 0.000 0.246 69 G C 0.478 175.466 174.900 0.147 0.000 1.219 69 G CA 0.602 45.768 45.100 0.111 0.000 0.866 69 G HN 2.066 nan 8.290 nan 0.000 0.572 70 G N -1.569 107.281 108.800 0.084 0.000 2.332 70 G HA2 0.519 4.479 3.960 -0.000 0.000 0.265 70 G HA3 0.519 4.479 3.960 -0.000 0.000 0.265 70 G C -0.315 174.422 174.900 -0.271 0.000 1.329 70 G CA 0.016 45.054 45.100 -0.103 0.000 0.949 70 G HN 1.674 nan 8.290 nan 0.000 0.476 71 A N 0.825 123.350 122.820 -0.492 0.000 3.037 71 A HA 0.592 4.912 4.320 -0.000 0.000 0.272 71 A C -0.079 177.195 177.584 -0.516 0.000 1.723 71 A CA -0.086 51.728 52.037 -0.372 0.000 1.413 71 A CB -0.845 18.012 19.000 -0.238 0.000 1.112 71 A HN 0.684 nan 8.150 nan 0.000 0.606 72 H N 1.374 120.481 119.070 0.061 0.000 2.379 72 H HA 0.144 4.700 4.556 -0.000 0.000 0.229 72 H C -0.315 175.148 175.328 0.225 0.000 1.423 72 H CA -0.397 55.746 56.048 0.158 0.000 1.375 72 H CB -0.064 29.738 29.762 0.067 0.000 1.592 72 H HN 0.397 nan 8.280 nan 0.000 0.507 73 T N 1.376 116.049 114.554 0.199 0.000 2.905 73 T HA 0.181 4.531 4.350 -0.000 0.000 0.299 73 T C 1.232 175.909 174.700 -0.039 0.000 1.024 73 T CA 0.947 63.090 62.100 0.072 0.000 1.151 73 T CB 0.439 69.324 68.868 0.028 0.000 0.987 73 T HN 0.717 nan 8.240 nan 0.000 0.535 74 A N 2.310 125.082 122.820 -0.080 0.000 2.979 74 A HA -0.170 4.150 4.320 -0.000 0.000 0.260 74 A C 0.463 177.863 177.584 -0.307 0.000 1.282 74 A CA 0.912 52.838 52.037 -0.184 0.000 0.971 74 A CB -2.257 16.611 19.000 -0.220 0.000 1.124 74 A HN 0.893 nan 8.150 nan 0.000 0.826 75 H N -1.493 117.581 119.070 0.006 0.000 2.595 75 H HA 0.616 5.172 4.556 -0.000 0.000 0.346 75 H C -0.329 174.952 175.328 -0.078 0.000 1.181 75 H CA -0.142 55.891 56.048 -0.025 0.000 1.242 75 H CB 1.655 31.416 29.762 -0.001 0.000 1.652 75 H HN 0.232 nan 8.280 nan 0.000 0.548 76 V N 2.397 122.312 119.914 0.003 0.000 2.326 76 V HA 0.129 4.249 4.120 -0.000 0.000 0.281 76 V C 0.143 176.189 176.094 -0.080 0.000 1.015 76 V CA -0.618 61.605 62.300 -0.130 0.000 0.823 76 V CB 1.081 32.677 31.823 -0.378 0.000 1.009 76 V HN 0.816 nan 8.190 nan 0.000 0.436 77 S N 5.068 120.735 115.700 -0.055 0.000 2.617 77 S HA 0.573 5.043 4.470 -0.000 0.000 0.283 77 S C 0.979 175.548 174.600 -0.052 0.000 1.189 77 S CA -0.735 57.429 58.200 -0.060 0.000 1.036 77 S CB 1.479 64.659 63.200 -0.032 0.000 1.014 77 S HN 0.468 nan 8.310 nan 0.000 0.522 78 L N 1.143 122.334 121.223 -0.054 0.000 2.046 78 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 78 L C 2.799 179.652 176.870 -0.029 0.000 1.077 78 L CA 1.599 56.413 54.840 -0.044 0.000 0.747 78 L CB -0.679 41.351 42.059 -0.047 0.000 0.896 78 L HN 0.800 nan 8.230 nan 0.000 0.432 79 E N 0.228 120.415 120.200 -0.023 0.000 2.058 79 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 79 E C 1.882 178.478 176.600 -0.006 0.000 0.997 79 E CA 1.545 57.939 56.400 -0.010 0.000 0.801 79 E CB -0.293 29.406 29.700 -0.002 0.000 0.746 79 E HN 0.597 nan 8.360 nan 0.000 0.450 80 N N 0.552 119.248 118.700 -0.007 0.000 2.223 80 N HA -0.126 4.614 4.740 -0.000 0.000 0.185 80 N C 1.968 177.472 175.510 -0.010 0.000 1.016 80 N CA 0.576 53.622 53.050 -0.005 0.000 0.863 80 N CB -0.069 38.414 38.487 -0.007 0.000 0.983 80 N HN 0.107 nan 8.380 nan 0.000 0.429 81 I N 1.354 121.913 120.570 -0.018 0.000 2.179 81 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 81 I C 2.537 178.654 176.117 -0.000 0.000 1.088 81 I CA 1.161 62.454 61.300 -0.011 0.000 1.357 81 I CB -0.150 37.839 38.000 -0.018 0.000 1.051 81 I HN 0.125 nan 8.210 nan 0.000 0.409 82 K N 1.205 121.602 120.400 -0.004 0.000 2.026 82 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 82 K C 1.910 178.514 176.600 0.006 0.000 1.048 82 K CA 1.597 57.885 56.287 0.002 0.000 0.929 82 K CB -0.031 32.468 32.500 -0.002 0.000 0.713 82 K HN 0.298 nan 8.250 nan 0.000 0.439 83 E N -0.348 119.854 120.200 0.004 0.000 2.267 83 E HA -0.165 4.185 4.350 -0.000 0.000 0.197 83 E C 1.445 178.050 176.600 0.008 0.000 0.998 83 E CA 0.836 57.240 56.400 0.006 0.000 0.830 83 E CB 0.010 29.713 29.700 0.005 0.000 0.751 83 E HN 0.385 nan 8.360 nan 0.000 0.491 84 A N 0.154 122.980 122.820 0.009 0.000 2.275 84 A HA 0.327 4.647 4.320 -0.000 0.000 0.212 84 A C 1.587 179.181 177.584 0.017 0.000 1.201 84 A CA 0.636 52.681 52.037 0.013 0.000 0.843 84 A CB 0.082 19.090 19.000 0.012 0.000 0.873 84 A HN 0.288 nan 8.150 nan 0.000 0.492 85 G N -1.592 107.219 108.800 0.017 0.000 2.131 85 G HA2 0.041 4.001 3.960 -0.000 0.000 0.201 85 G HA3 0.041 4.001 3.960 -0.000 0.000 0.201 85 G C 0.499 175.418 174.900 0.031 0.000 1.000 85 G CA -0.006 45.107 45.100 0.022 0.000 0.680 85 G HN 1.292 nan 8.290 nan 0.000 0.514 86 G N -0.367 108.453 108.800 0.033 0.000 2.395 86 G HA2 0.565 4.525 3.960 -0.000 0.000 0.283 86 G HA3 0.565 4.525 3.960 -0.000 0.000 0.283 86 G C 0.858 175.794 174.900 0.059 0.000 1.178 86 G CA 0.675 45.807 45.100 0.054 0.000 0.837 86 G HN 0.610 nan 8.290 nan 0.000 0.518 87 S N 0.432 116.203 115.700 0.117 0.000 2.503 87 S HA 0.345 4.815 4.470 -0.000 0.000 0.217 87 S C 1.086 175.704 174.600 0.030 0.000 0.999 87 S CA 0.405 58.676 58.200 0.118 0.000 0.914 87 S CB 0.379 63.698 63.200 0.197 0.000 0.782 87 S HN 1.109 nan 8.310 nan 0.000 0.520 88 G N 0.024 108.784 108.800 -0.065 0.000 2.619 88 G HA2 0.564 4.524 3.960 -0.000 0.000 0.305 88 G HA3 0.564 4.524 3.960 -0.000 0.000 0.305 88 G C -2.123 172.512 174.900 -0.441 0.000 1.330 88 G CA -0.403 44.354 45.100 -0.572 0.000 0.789 88 G HN 0.203 nan 8.290 nan 0.000 0.487 89 V N -0.081 119.532 119.914 -0.502 0.000 2.891 89 V HA 0.615 4.735 4.120 -0.000 0.000 0.304 89 V C -1.132 174.882 176.094 -0.134 0.000 1.171 89 V CA -0.805 61.376 62.300 -0.198 0.000 0.943 89 V CB 1.672 33.437 31.823 -0.096 0.000 1.037 89 V HN 0.717 nan 8.190 nan 0.000 0.427 90 I N 6.836 127.405 120.570 -0.002 0.000 2.365 90 I HA 0.492 4.662 4.170 -0.000 0.000 0.291 90 I C -0.521 175.624 176.117 0.047 0.000 1.004 90 I CA -0.343 60.990 61.300 0.055 0.000 1.311 90 I CB 1.358 39.423 38.000 0.109 0.000 1.401 90 I HN 0.407 nan 8.210 nan 0.000 0.491 91 L N 5.249 126.498 121.223 0.043 0.000 2.371 91 L HA 0.421 4.761 4.340 -0.000 0.000 0.262 91 L C 0.293 177.193 176.870 0.050 0.000 1.006 91 L CA -0.785 54.077 54.840 0.037 0.000 0.818 91 L CB 1.654 43.714 42.059 0.002 0.000 1.354 91 L HN 0.665 nan 8.230 nan 0.000 0.415 92 N N 0.647 119.377 118.700 0.051 0.000 2.747 92 N HA -0.259 4.481 4.740 -0.000 0.000 0.249 92 N C -0.192 175.357 175.510 0.065 0.000 1.107 92 N CA 0.868 53.944 53.050 0.044 0.000 0.707 92 N CB -1.438 37.056 38.487 0.011 0.000 1.054 92 N HN 0.798 nan 8.380 nan 0.000 0.555 93 H N -0.597 118.478 119.070 0.008 0.000 2.771 93 H HA 0.272 4.828 4.556 -0.000 0.000 0.364 93 H C 1.441 176.772 175.328 0.004 0.000 1.133 93 H CA 1.033 57.087 56.048 0.009 0.000 1.423 93 H CB 0.636 30.403 29.762 0.008 0.000 1.425 93 H HN 0.174 nan 8.280 nan 0.000 0.606 94 S N 2.237 117.760 115.700 -0.296 0.000 2.392 94 S HA -0.231 4.239 4.470 -0.000 0.000 0.232 94 S C 1.457 176.117 174.600 0.100 0.000 1.041 94 S CA 1.969 60.107 58.200 -0.103 0.000 1.026 94 S CB -0.174 62.910 63.200 -0.193 0.000 0.845 94 S HN 0.748 nan 8.310 nan 0.000 0.465 95 E N 0.102 120.532 120.200 0.383 0.000 2.482 95 E HA 0.201 4.551 4.350 -0.000 0.000 0.196 95 E C 0.480 177.147 176.600 0.112 0.000 1.047 95 E CA 0.488 57.012 56.400 0.207 0.000 0.869 95 E CB 0.180 29.974 29.700 0.158 0.000 0.836 95 E HN 0.391 nan 8.360 nan 0.000 0.520 96 A N 1.887 124.786 122.820 0.132 0.000 3.448 96 A HA 0.225 4.545 4.320 -0.000 0.000 0.232 96 A C -2.669 174.956 177.584 0.069 0.000 1.018 96 A CA -1.070 51.013 52.037 0.076 0.000 0.996 96 A CB 0.097 19.133 19.000 0.060 0.000 1.283 96 A HN -0.077 nan 8.150 nan 0.000 0.586 97 P HA 0.235 nan 4.420 nan 0.000 0.265 97 P C -0.376 176.938 177.300 0.023 0.000 1.193 97 P CA 0.534 63.651 63.100 0.029 0.000 0.765 97 P CB 0.972 32.681 31.700 0.016 0.000 0.823 98 L N 2.471 123.703 121.223 0.014 0.000 2.322 98 L HA 0.431 4.771 4.340 -0.000 0.000 0.269 98 L C 1.002 177.870 176.870 -0.005 0.000 1.012 98 L CA -1.248 53.595 54.840 0.005 0.000 0.815 98 L CB 1.383 43.443 42.059 0.002 0.000 1.295 98 L HN 0.246 nan 8.230 nan 0.000 0.438 99 K N 0.706 121.100 120.400 -0.009 0.000 2.326 99 K HA 0.046 4.366 4.320 -0.000 0.000 0.275 99 K C 0.720 177.307 176.600 -0.021 0.000 1.018 99 K CA -0.442 55.837 56.287 -0.014 0.000 0.962 99 K CB 1.038 33.528 32.500 -0.016 0.000 0.953 99 K HN 0.339 nan 8.250 nan 0.000 0.475 100 L N 3.664 124.873 121.223 -0.023 0.000 1.971 100 L HA -0.277 4.063 4.340 -0.000 0.000 0.215 100 L C 1.329 178.178 176.870 -0.035 0.000 1.072 100 L CA 2.061 56.883 54.840 -0.030 0.000 0.758 100 L CB -0.694 41.348 42.059 -0.028 0.000 0.889 100 L HN 0.634 nan 8.230 nan 0.000 0.433 101 N N 0.236 118.917 118.700 -0.032 0.000 2.094 101 N HA -0.208 4.532 4.740 -0.000 0.000 0.191 101 N C 1.556 177.042 175.510 -0.040 0.000 1.023 101 N CA 1.750 54.779 53.050 -0.035 0.000 0.857 101 N CB -0.675 37.794 38.487 -0.030 0.000 1.013 101 N HN 0.478 nan 8.380 nan 0.000 0.426 102 D N 0.134 120.510 120.400 -0.039 0.000 2.117 102 D HA -0.078 4.562 4.640 -0.000 0.000 0.198 102 D C 2.024 178.296 176.300 -0.048 0.000 0.982 102 D CA 0.297 54.270 54.000 -0.045 0.000 0.828 102 D CB -0.427 40.348 40.800 -0.042 0.000 0.967 102 D HN 0.092 nan 8.370 nan 0.000 0.464 103 L N 1.002 122.199 121.223 -0.043 0.000 2.012 103 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 103 L C 2.143 178.978 176.870 -0.059 0.000 1.073 103 L CA 1.854 56.667 54.840 -0.046 0.000 0.748 103 L CB -0.926 41.108 42.059 -0.041 0.000 0.891 103 L HN -0.002 nan 8.230 nan 0.000 0.431 104 A N -0.452 122.332 122.820 -0.061 0.000 1.892 104 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 104 A C 2.403 179.946 177.584 -0.068 0.000 1.188 104 A CA 2.140 54.135 52.037 -0.070 0.000 0.631 104 A CB -0.602 18.359 19.000 -0.065 0.000 0.822 104 A HN 0.517 nan 8.150 nan 0.000 0.447 105 R N -0.581 119.883 120.500 -0.060 0.000 2.081 105 R HA -0.046 4.294 4.340 -0.000 0.000 0.235 105 R C 2.081 178.343 176.300 -0.063 0.000 1.131 105 R CA 1.514 57.578 56.100 -0.059 0.000 0.960 105 R CB -0.548 29.717 30.300 -0.057 0.000 0.856 105 R HN 0.525 nan 8.270 nan 0.000 0.436 106 L N 0.116 121.300 121.223 -0.064 0.000 2.083 106 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 106 L C 2.361 179.189 176.870 -0.070 0.000 1.083 106 L CA 0.831 55.632 54.840 -0.065 0.000 0.752 106 L CB -0.430 41.595 42.059 -0.058 0.000 0.899 106 L HN 0.039 nan 8.230 nan 0.000 0.433 107 V N 0.138 120.005 119.914 -0.078 0.000 2.261 107 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 107 V C 2.787 178.819 176.094 -0.103 0.000 1.047 107 V CA 1.870 64.111 62.300 -0.099 0.000 1.015 107 V CB -0.810 30.946 31.823 -0.112 0.000 0.642 107 V HN 0.475 nan 8.190 nan 0.000 0.446 108 A N 0.124 122.890 122.820 -0.090 0.000 1.865 108 A HA -0.323 3.997 4.320 -0.000 0.000 0.217 108 A C 2.226 179.771 177.584 -0.065 0.000 1.191 108 A CA 2.603 54.593 52.037 -0.079 0.000 0.623 108 A CB -0.602 18.359 19.000 -0.065 0.000 0.826 108 A HN 0.503 nan 8.150 nan 0.000 0.444 109 K N 0.013 120.377 120.400 -0.059 0.000 2.009 109 K HA -0.074 4.246 4.320 -0.000 0.000 0.210 109 K C 2.054 178.626 176.600 -0.046 0.000 1.049 109 K CA 1.907 58.165 56.287 -0.049 0.000 0.929 109 K CB -0.672 31.797 32.500 -0.051 0.000 0.714 109 K HN 0.344 nan 8.250 nan 0.000 0.440 110 A N 0.790 123.577 122.820 -0.055 0.000 1.892 110 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 110 A C 2.039 179.606 177.584 -0.030 0.000 1.188 110 A CA 2.315 54.322 52.037 -0.049 0.000 0.631 110 A CB -0.601 18.360 19.000 -0.065 0.000 0.822 110 A HN 0.431 nan 8.150 nan 0.000 0.447 111 K N 0.111 120.482 120.400 -0.049 0.000 2.002 111 K HA -0.115 4.205 4.320 -0.000 0.000 0.209 111 K C 2.241 178.839 176.600 -0.003 0.000 1.048 111 K CA 1.604 57.876 56.287 -0.025 0.000 0.930 111 K CB -0.283 32.157 32.500 -0.100 0.000 0.714 111 K HN 0.628 nan 8.250 nan 0.000 0.438 112 S N 0.695 116.383 115.700 -0.021 0.000 2.584 112 S HA -0.068 4.402 4.470 -0.000 0.000 0.240 112 S C 1.436 176.033 174.600 -0.006 0.000 0.975 112 S CA 0.827 59.020 58.200 -0.013 0.000 0.949 112 S CB -0.292 62.896 63.200 -0.020 0.000 0.761 112 S HN 0.225 nan 8.310 nan 0.000 0.536 113 L N -0.021 121.200 121.223 -0.004 0.000 2.766 113 L HA 0.391 4.731 4.340 -0.000 0.000 0.242 113 L C 1.601 178.475 176.870 0.006 0.000 1.136 113 L CA 0.230 55.068 54.840 -0.002 0.000 0.933 113 L CB -0.046 42.007 42.059 -0.010 0.000 1.241 113 L HN 0.519 nan 8.230 nan 0.000 0.522 114 G N 1.203 110.015 108.800 0.019 0.000 2.147 114 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.244 114 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.244 114 G C 0.046 174.962 174.900 0.028 0.000 1.005 114 G CA -0.117 45.001 45.100 0.030 0.000 0.713 114 G HN 0.204 nan 8.290 nan 0.000 0.515 115 L N 0.631 121.870 121.223 0.026 0.000 2.334 115 L HA 0.398 4.738 4.340 -0.000 0.000 0.277 115 L C 0.168 177.054 176.870 0.027 0.000 1.075 115 L CA -0.996 53.839 54.840 -0.008 0.000 0.804 115 L CB 0.768 42.803 42.059 -0.040 0.000 1.174 115 L HN -0.004 nan 8.230 nan 0.000 0.438 116 D N 1.735 122.071 120.400 -0.107 0.000 2.414 116 D HA 0.222 4.862 4.640 -0.000 0.000 0.242 116 D C -0.580 175.658 176.300 -0.103 0.000 1.129 116 D CA 0.278 54.193 54.000 -0.140 0.000 0.885 116 D CB 1.873 42.474 40.800 -0.332 0.000 1.198 116 D HN 0.079 nan 8.370 nan 0.000 0.437 117 V N 3.465 123.528 119.914 0.247 0.000 2.524 117 V HA 0.335 4.455 4.120 -0.000 0.000 0.297 117 V C -1.090 175.015 176.094 0.019 0.000 1.035 117 V CA -0.514 61.783 62.300 -0.006 0.000 0.867 117 V CB 1.783 33.564 31.823 -0.070 0.000 1.004 117 V HN 0.235 nan 8.190 nan 0.000 0.426 118 V N 7.282 127.191 119.914 -0.009 0.000 2.417 118 V HA 0.547 4.667 4.120 -0.000 0.000 0.291 118 V C -0.251 175.861 176.094 0.029 0.000 1.024 118 V CA -0.481 61.847 62.300 0.048 0.000 0.861 118 V CB 1.966 33.856 31.823 0.111 0.000 0.985 118 V HN 0.667 nan 8.190 nan 0.000 0.436 119 V N 4.283 124.209 119.914 0.020 0.000 2.384 119 V HA 0.347 4.467 4.120 -0.000 0.000 0.287 119 V C 0.123 176.229 176.094 0.019 0.000 1.020 119 V CA -0.548 61.758 62.300 0.010 0.000 0.850 119 V CB 1.479 33.291 31.823 -0.019 0.000 0.987 119 V HN 0.977 nan 8.190 nan 0.000 0.436 120 C N 4.008 123.323 119.300 0.024 0.000 2.534 120 C HA 0.881 5.341 4.460 -0.000 0.000 0.385 120 C C 0.738 175.717 174.990 -0.019 0.000 1.264 120 C CA -0.254 58.766 59.018 0.003 0.000 2.342 120 C CB 0.432 28.162 27.740 -0.016 0.000 2.564 120 C HN 1.055 nan 8.230 nan 0.000 0.603 121 A N 2.835 125.637 122.820 -0.029 0.000 2.549 121 A HA 0.768 5.088 4.320 -0.000 0.000 0.297 121 A C -2.454 175.108 177.584 -0.038 0.000 1.061 121 A CA -0.869 51.151 52.037 -0.028 0.000 0.690 121 A CB 1.147 20.141 19.000 -0.011 0.000 1.287 121 A HN 0.492 nan 8.150 nan 0.000 0.402 122 P HA 0.094 nan 4.420 nan 0.000 0.224 122 P C -0.205 177.086 177.300 -0.015 0.000 1.157 122 P CA 1.511 64.591 63.100 -0.034 0.000 0.799 122 P CB 0.021 31.702 31.700 -0.031 0.000 0.809 123 D N -4.737 115.659 120.400 -0.007 0.000 2.626 123 D HA 0.228 4.868 4.640 -0.000 0.000 0.278 123 D C -2.562 173.744 176.300 0.011 0.000 1.211 123 D CA -2.140 51.862 54.000 0.004 0.000 0.903 123 D CB -0.048 40.754 40.800 0.004 0.000 1.408 123 D HN -0.316 nan 8.370 nan 0.000 0.454 124 P HA -0.139 nan 4.420 nan 0.000 0.214 124 P C 1.398 178.714 177.300 0.026 0.000 1.163 124 P CA 1.735 64.851 63.100 0.025 0.000 0.889 124 P CB 0.171 31.887 31.700 0.026 0.000 0.790 125 R N -0.811 119.700 120.500 0.018 0.000 2.105 125 R HA -0.102 4.238 4.340 -0.000 0.000 0.239 125 R C 1.820 178.126 176.300 0.010 0.000 1.135 125 R CA 2.087 58.195 56.100 0.013 0.000 0.967 125 R CB -0.879 29.425 30.300 0.007 0.000 0.861 125 R HN 0.129 nan 8.270 nan 0.000 0.442 126 T N -0.289 114.268 114.554 0.006 0.000 2.857 126 T HA -0.015 4.335 4.350 -0.000 0.000 0.266 126 T C 1.846 176.547 174.700 0.003 0.000 1.048 126 T CA 1.304 63.404 62.100 -0.001 0.000 1.139 126 T CB -0.037 68.826 68.868 -0.007 0.000 0.874 126 T HN 0.227 nan 8.240 nan 0.000 0.455 127 S N 1.576 117.283 115.700 0.013 0.000 2.382 127 S HA -0.052 4.418 4.470 -0.000 0.000 0.228 127 S C 1.926 176.550 174.600 0.041 0.000 1.027 127 S CA 0.715 58.928 58.200 0.022 0.000 0.991 127 S CB -0.442 62.777 63.200 0.031 0.000 0.823 127 S HN 0.301 nan 8.310 nan 0.000 0.469 128 L N 1.922 123.179 121.223 0.057 0.000 2.056 128 L HA 0.050 4.390 4.340 -0.000 0.000 0.207 128 L C 2.314 179.233 176.870 0.082 0.000 1.078 128 L CA 1.866 56.772 54.840 0.109 0.000 0.749 128 L CB -1.064 41.044 42.059 0.081 0.000 0.901 128 L HN 0.220 nan 8.230 nan 0.000 0.433 129 A N -0.286 122.547 122.820 0.021 0.000 1.902 129 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 129 A C 2.468 180.010 177.584 -0.070 0.000 1.181 129 A CA 1.901 53.926 52.037 -0.020 0.000 0.623 129 A CB -1.245 17.742 19.000 -0.021 0.000 0.818 129 A HN 0.595 nan 8.150 nan 0.000 0.443 130 A N -0.119 122.670 122.820 -0.052 0.000 1.902 130 A HA 0.140 4.460 4.320 -0.000 0.000 0.217 130 A C 2.507 180.015 177.584 -0.127 0.000 1.181 130 A CA 2.150 54.142 52.037 -0.074 0.000 0.623 130 A CB -1.055 17.921 19.000 -0.040 0.000 0.818 130 A HN 1.120 nan 8.150 nan 0.000 0.443 131 A N -0.133 122.626 122.820 -0.101 0.000 1.978 131 A HA 0.142 4.462 4.320 -0.000 0.000 0.220 131 A C 2.417 179.666 177.584 -0.557 0.000 1.170 131 A CA 1.952 53.898 52.037 -0.152 0.000 0.636 131 A CB -0.942 18.109 19.000 0.086 0.000 0.810 131 A HN 1.154 nan 8.150 nan 0.000 0.448 132 A N -0.394 121.976 122.820 -0.749 0.000 2.131 132 A HA -0.007 4.313 4.320 -0.000 0.000 0.220 132 A C 1.936 179.159 177.584 -0.602 0.000 1.158 132 A CA 1.311 52.646 52.037 -1.170 0.000 0.665 132 A CB -0.544 18.127 19.000 -0.550 0.000 0.795 132 A HN 0.506 nan 8.150 nan 0.000 0.460 133 L N -1.417 119.585 121.223 -0.367 0.000 2.478 133 L HA 0.120 4.460 4.340 -0.000 0.000 0.223 133 L C 1.616 178.351 176.870 -0.225 0.000 1.140 133 L CA 0.553 55.251 54.840 -0.237 0.000 0.842 133 L CB -0.389 41.572 42.059 -0.164 0.000 0.953 133 L HN 0.581 nan 8.230 nan 0.000 0.452 134 G N 0.317 108.957 108.800 -0.267 0.000 2.171 134 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.238 134 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.238 134 G C -1.974 172.808 174.900 -0.197 0.000 1.039 134 G CA -0.185 44.793 45.100 -0.204 0.000 0.759 134 G HN 0.226 nan 8.290 nan 0.000 0.501 135 P HA 0.235 nan 4.420 nan 0.000 0.277 135 P C 0.665 177.857 177.300 -0.180 0.000 1.271 135 P CA -0.306 62.672 63.100 -0.204 0.000 0.795 135 P CB 0.707 32.339 31.700 -0.112 0.000 1.101 136 H N -0.595 118.460 119.070 -0.024 0.000 2.357 136 H HA 0.126 4.682 4.556 -0.000 0.000 0.301 136 H C 0.943 176.281 175.328 0.016 0.000 1.082 136 H CA 1.475 57.522 56.048 -0.002 0.000 1.342 136 H CB -0.201 29.559 29.762 -0.003 0.000 1.389 136 H HN 0.496 nan 8.280 nan 0.000 0.511 137 A N 0.234 123.134 122.820 0.134 0.000 2.527 137 A HA 0.584 4.904 4.320 -0.000 0.000 0.293 137 A C -1.166 176.453 177.584 0.057 0.000 1.117 137 A CA -0.474 51.621 52.037 0.097 0.000 0.723 137 A CB 2.299 21.368 19.000 0.115 0.000 1.313 137 A HN 0.019 nan 8.150 nan 0.000 0.411 138 V N 0.201 120.148 119.914 0.055 0.000 2.686 138 V HA 0.698 4.818 4.120 -0.000 0.000 0.306 138 V C -0.332 175.791 176.094 0.048 0.000 1.065 138 V CA 0.076 62.400 62.300 0.040 0.000 0.894 138 V CB 1.701 33.545 31.823 0.036 0.000 1.004 138 V HN 1.626 nan 8.190 nan 0.000 0.424 139 A N 5.149 127.993 122.820 0.041 0.000 2.285 139 A HA 0.679 4.999 4.320 -0.000 0.000 0.310 139 A C -0.605 176.992 177.584 0.021 0.000 1.266 139 A CA -0.420 51.642 52.037 0.042 0.000 0.832 139 A CB 1.394 20.428 19.000 0.057 0.000 1.163 139 A HN 1.110 nan 8.150 nan 0.000 0.499 140 V N 2.846 122.774 119.914 0.022 0.000 2.427 140 V HA 0.370 4.490 4.120 -0.000 0.000 0.268 140 V C -0.036 176.060 176.094 0.003 0.000 1.046 140 V CA 0.264 62.571 62.300 0.011 0.000 0.970 140 V CB 0.731 32.566 31.823 0.021 0.000 1.001 140 V HN 0.886 nan 8.190 nan 0.000 0.476 141 E N 7.645 127.832 120.200 -0.021 0.000 2.402 141 E HA 0.438 4.788 4.350 -0.000 0.000 0.244 141 E C -2.761 173.813 176.600 -0.043 0.000 0.945 141 E CA -2.143 54.236 56.400 -0.036 0.000 0.774 141 E CB 1.907 31.557 29.700 -0.083 0.000 1.296 141 E HN 0.549 nan 8.360 nan 0.000 0.414 142 P HA 0.022 nan 4.420 nan 0.000 0.261 142 P C -2.277 175.008 177.300 -0.025 0.000 1.203 142 P CA -0.953 62.140 63.100 -0.013 0.000 0.767 142 P CB 0.654 32.359 31.700 0.008 0.000 0.785 143 P HA -0.193 nan 4.420 nan 0.000 0.218 143 P C 0.862 178.153 177.300 -0.016 0.000 1.148 143 P CA 1.380 64.459 63.100 -0.035 0.000 0.822 143 P CB -0.061 31.617 31.700 -0.036 0.000 0.784 144 E N -0.602 119.591 120.200 -0.012 0.000 2.333 144 E HA -0.097 4.253 4.350 -0.000 0.000 0.198 144 E C 1.447 178.034 176.600 -0.023 0.000 1.007 144 E CA 0.833 57.226 56.400 -0.012 0.000 0.845 144 E CB -1.024 28.672 29.700 -0.006 0.000 0.766 144 E HN 0.320 nan 8.360 nan 0.000 0.507 145 L N 0.237 121.446 121.223 -0.023 0.000 2.616 145 L HA 0.269 4.609 4.340 -0.000 0.000 0.229 145 L C 0.448 177.303 176.870 -0.024 0.000 1.110 145 L CA -0.350 54.464 54.840 -0.044 0.000 0.884 145 L CB 0.107 42.142 42.059 -0.040 0.000 1.115 145 L HN 0.050 nan 8.230 nan 0.000 0.481 146 I N 1.498 122.068 120.570 0.001 0.000 2.668 146 I HA 0.001 4.171 4.170 -0.000 0.000 0.285 146 I C 1.515 177.657 176.117 0.042 0.000 1.168 146 I CA 0.875 62.196 61.300 0.034 0.000 1.424 146 I CB 0.237 38.269 38.000 0.054 0.000 1.377 146 I HN 0.398 nan 8.210 nan 0.000 0.560 147 G N 4.167 113.001 108.800 0.058 0.000 2.189 147 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.267 147 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.267 147 G C 0.870 175.778 174.900 0.014 0.000 0.975 147 G CA 0.826 45.963 45.100 0.062 0.000 0.644 147 G HN 0.769 nan 8.290 nan 0.000 0.537 148 T N -2.688 111.853 114.554 -0.022 0.000 3.065 148 T HA 0.429 4.779 4.350 -0.000 0.000 0.252 148 T C 2.445 177.092 174.700 -0.088 0.000 1.099 148 T CA 1.616 63.679 62.100 -0.062 0.000 1.063 148 T CB 0.242 69.049 68.868 -0.103 0.000 0.948 148 T HN 2.167 nan 8.240 nan 0.000 0.506 149 G N 1.800 110.557 108.800 -0.071 0.000 2.184 149 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.264 149 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.264 149 G C 0.214 175.045 174.900 -0.115 0.000 0.975 149 G CA 0.034 45.094 45.100 -0.067 0.000 0.642 149 G HN 0.643 nan 8.290 nan 0.000 0.536 150 R N 1.001 121.356 120.500 -0.242 0.000 2.391 150 R HA 0.628 4.968 4.340 -0.000 0.000 0.310 150 R C 0.877 177.058 176.300 -0.198 0.000 1.174 150 R CA 0.350 56.125 56.100 -0.541 0.000 1.118 150 R CB 0.855 30.470 30.300 -1.142 0.000 1.134 150 R HN 0.566 nan 8.270 nan 0.000 0.524 151 A N 1.944 124.798 122.820 0.055 0.000 2.565 151 A HA -0.042 4.278 4.320 -0.000 0.000 0.237 151 A C 1.545 179.232 177.584 0.172 0.000 1.053 151 A CA -0.086 52.018 52.037 0.111 0.000 0.755 151 A CB 0.426 19.494 19.000 0.114 0.000 0.980 151 A HN 0.657 nan 8.150 nan 0.000 0.506 152 V N 3.185 123.159 119.914 0.101 0.000 2.392 152 V HA -0.221 3.899 4.120 -0.000 0.000 0.249 152 V C 2.422 178.577 176.094 0.101 0.000 1.059 152 V CA 3.139 65.498 62.300 0.098 0.000 1.051 152 V CB -0.637 31.221 31.823 0.057 0.000 0.658 152 V HN 1.283 nan 8.190 nan 0.000 0.455 153 S N -1.049 114.702 115.700 0.086 0.000 2.547 153 S HA -0.044 4.426 4.470 -0.000 0.000 0.235 153 S C 1.906 176.538 174.600 0.053 0.000 0.980 153 S CA 1.104 59.340 58.200 0.060 0.000 0.941 153 S CB -0.284 62.944 63.200 0.047 0.000 0.763 153 S HN 0.716 nan 8.310 nan 0.000 0.532 154 R N -1.572 118.985 120.500 0.095 0.000 2.276 154 R HA 0.309 4.649 4.340 -0.000 0.000 0.195 154 R C 1.098 177.323 176.300 -0.125 0.000 0.908 154 R CA 0.355 56.455 56.100 -0.001 0.000 1.083 154 R CB 0.029 30.345 30.300 0.026 0.000 1.182 154 R HN 0.432 nan 8.270 nan 0.000 0.608 155 Y N 0.095 120.398 120.300 0.006 0.000 2.509 155 Y HA 0.238 4.788 4.550 -0.000 0.000 0.270 155 Y C 0.938 176.842 175.900 0.006 0.000 1.103 155 Y CA 0.628 58.732 58.100 0.006 0.000 1.278 155 Y CB 0.641 39.105 38.460 0.007 0.000 1.087 155 Y HN -0.266 nan 8.280 nan 0.000 0.542 156 K N 0.578 121.060 120.400 0.135 0.000 3.394 156 K HA 0.188 4.508 4.320 -0.000 0.000 0.175 156 K C -2.473 174.157 176.600 0.050 0.000 1.047 156 K CA -1.197 55.138 56.287 0.079 0.000 0.814 156 K CB 0.725 33.273 32.500 0.081 0.000 0.803 156 K HN -0.112 nan 8.250 nan 0.000 0.522 157 P HA -0.193 nan 4.420 nan 0.000 0.216 157 P C 0.344 177.656 177.300 0.020 0.000 1.150 157 P CA 1.367 64.481 63.100 0.022 0.000 0.837 157 P CB 0.385 32.089 31.700 0.006 0.000 0.786 158 E N 0.981 121.191 120.200 0.017 0.000 2.219 158 E HA -0.152 4.198 4.350 -0.000 0.000 0.198 158 E C 2.217 178.829 176.600 0.020 0.000 0.998 158 E CA 1.633 58.042 56.400 0.016 0.000 0.818 158 E CB -1.439 28.270 29.700 0.014 0.000 0.741 158 E HN 0.300 nan 8.360 nan 0.000 0.477 159 A N 0.578 123.413 122.820 0.025 0.000 1.968 159 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 159 A C 2.199 179.799 177.584 0.026 0.000 1.169 159 A CA 0.941 52.993 52.037 0.025 0.000 0.638 159 A CB -0.445 18.571 19.000 0.026 0.000 0.812 159 A HN 0.209 nan 8.150 nan 0.000 0.446 160 I N -0.740 119.847 120.570 0.028 0.000 2.162 160 I HA -0.165 4.005 4.170 -0.000 0.000 0.238 160 I C 2.331 178.464 176.117 0.027 0.000 1.076 160 I CA 0.920 62.238 61.300 0.029 0.000 1.353 160 I CB -0.519 37.498 38.000 0.029 0.000 1.063 160 I HN 0.111 nan 8.210 nan 0.000 0.408 161 V N 0.981 120.908 119.914 0.023 0.000 2.317 161 V HA -0.356 3.764 4.120 -0.000 0.000 0.251 161 V C 2.490 178.597 176.094 0.022 0.000 1.065 161 V CA 2.393 64.704 62.300 0.020 0.000 1.049 161 V CB -0.680 31.151 31.823 0.014 0.000 0.651 161 V HN 0.511 nan 8.190 nan 0.000 0.450 162 E N -0.748 119.466 120.200 0.023 0.000 2.216 162 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 162 E C 2.179 178.800 176.600 0.035 0.000 0.988 162 E CA 1.314 57.729 56.400 0.026 0.000 0.834 162 E CB 0.036 29.750 29.700 0.024 0.000 0.772 162 E HN 0.647 nan 8.360 nan 0.000 0.479 163 T N 0.250 114.825 114.554 0.036 0.000 2.770 163 T HA -0.099 4.251 4.350 -0.000 0.000 0.263 163 T C 1.911 176.642 174.700 0.051 0.000 1.039 163 T CA 1.120 63.248 62.100 0.045 0.000 1.142 163 T CB -0.144 68.749 68.868 0.041 0.000 0.868 163 T HN 0.010 nan 8.240 nan 0.000 0.435 164 V N 1.542 121.481 119.914 0.042 0.000 2.287 164 V HA -0.161 3.959 4.120 -0.000 0.000 0.248 164 V C 2.839 178.956 176.094 0.037 0.000 1.053 164 V CA 2.122 64.446 62.300 0.041 0.000 1.027 164 V CB -1.366 30.475 31.823 0.031 0.000 0.646 164 V HN 0.612 nan 8.190 nan 0.000 0.447 165 G N -0.522 108.297 108.800 0.031 0.000 2.421 165 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.216 165 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.216 165 G C 1.592 176.512 174.900 0.033 0.000 1.171 165 G CA 1.010 46.124 45.100 0.023 0.000 0.775 165 G HN 0.457 nan 8.290 nan 0.000 0.543 166 L N 0.145 121.404 121.223 0.059 0.000 2.056 166 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 166 L C 3.025 179.969 176.870 0.125 0.000 1.078 166 L CA 0.503 55.405 54.840 0.103 0.000 0.749 166 L CB -0.433 41.687 42.059 0.101 0.000 0.901 166 L HN 0.107 nan 8.230 nan 0.000 0.433 167 V N -0.297 119.685 119.914 0.114 0.000 2.307 167 V HA -0.241 3.879 4.120 -0.000 0.000 0.245 167 V C 2.641 178.791 176.094 0.092 0.000 1.045 167 V CA 1.951 64.341 62.300 0.151 0.000 1.024 167 V CB -0.597 31.314 31.823 0.148 0.000 0.651 167 V HN 0.605 nan 8.190 nan 0.000 0.449 168 S N 0.821 116.551 115.700 0.049 0.000 2.423 168 S HA -0.259 4.211 4.470 -0.000 0.000 0.231 168 S C 2.022 176.594 174.600 -0.047 0.000 1.014 168 S CA 1.534 59.743 58.200 0.014 0.000 0.965 168 S CB -0.504 62.703 63.200 0.010 0.000 0.785 168 S HN 0.590 nan 8.310 nan 0.000 0.495 169 R N 0.686 121.144 120.500 -0.071 0.000 2.075 169 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 169 R C 2.284 178.348 176.300 -0.393 0.000 1.126 169 R CA 1.797 57.777 56.100 -0.199 0.000 0.963 169 R CB -0.275 29.912 30.300 -0.189 0.000 0.858 169 R HN 0.565 nan 8.270 nan 0.000 0.435 170 H N -2.196 116.680 119.070 -0.324 0.000 2.506 170 H HA 0.134 4.690 4.556 -0.000 0.000 0.289 170 H C -0.090 174.617 175.328 -1.034 0.000 1.009 170 H CA 0.664 56.269 56.048 -0.738 0.000 1.303 170 H CB 0.667 29.800 29.762 -1.048 0.000 1.453 170 H HN 0.122 nan 8.280 nan 0.000 0.526 171 F N 1.746 121.769 119.950 0.122 0.000 2.646 171 F HA 0.252 4.779 4.527 -0.000 0.000 0.336 171 F C -1.828 173.998 175.800 0.044 0.000 1.437 171 F CA -1.701 56.340 58.000 0.067 0.000 1.142 171 F CB 1.447 40.482 39.000 0.057 0.000 1.530 171 F HN -0.054 nan 8.300 nan 0.000 0.591 172 P HA -0.198 nan 4.420 nan 0.000 0.221 172 P C 0.660 178.015 177.300 0.091 0.000 1.145 172 P CA 1.526 64.671 63.100 0.075 0.000 0.795 172 P CB 0.304 32.020 31.700 0.027 0.000 0.775 173 E N -0.150 120.117 120.200 0.113 0.000 2.204 173 E HA -0.036 4.314 4.350 -0.000 0.000 0.194 173 E C 0.788 177.447 176.600 0.098 0.000 0.989 173 E CA 0.386 56.843 56.400 0.095 0.000 0.824 173 E CB -1.017 28.738 29.700 0.092 0.000 0.756 173 E HN 0.119 nan 8.360 nan 0.000 0.477 174 V N 1.744 121.730 119.914 0.121 0.000 2.488 174 V HA 0.130 4.250 4.120 -0.000 0.000 0.277 174 V C 0.370 176.523 176.094 0.098 0.000 1.046 174 V CA -0.407 61.955 62.300 0.102 0.000 0.986 174 V CB 1.423 33.309 31.823 0.105 0.000 0.989 174 V HN 0.081 nan 8.190 nan 0.000 0.475 175 S N 3.490 119.244 115.700 0.090 0.000 2.617 175 S HA 0.587 5.057 4.470 -0.000 0.000 0.269 175 S C -0.247 174.398 174.600 0.075 0.000 1.292 175 S CA -0.499 57.749 58.200 0.080 0.000 1.010 175 S CB 1.647 64.894 63.200 0.079 0.000 0.944 175 S HN 0.493 nan 8.310 nan 0.000 0.536 176 V N 3.425 123.378 119.914 0.066 0.000 2.444 176 V HA 0.546 4.666 4.120 -0.000 0.000 0.294 176 V C -0.092 176.034 176.094 0.054 0.000 1.022 176 V CA -0.584 61.752 62.300 0.060 0.000 0.850 176 V CB 0.873 32.730 31.823 0.056 0.000 0.992 176 V HN 0.795 nan 8.190 nan 0.000 0.426 177 I N 1.640 122.244 120.570 0.056 0.000 3.206 177 I HA 0.961 5.131 4.170 -0.000 0.000 0.313 177 I C -0.424 175.722 176.117 0.048 0.000 1.103 177 I CA -0.462 60.870 61.300 0.053 0.000 0.985 177 I CB 2.649 40.685 38.000 0.061 0.000 1.240 177 I HN 0.554 nan 8.210 nan 0.000 0.464 178 T N 0.539 115.120 114.554 0.045 0.000 2.841 178 T HA 0.856 5.206 4.350 -0.000 0.000 0.296 178 T C -0.707 174.020 174.700 0.045 0.000 1.166 178 T CA -0.125 61.999 62.100 0.041 0.000 1.007 178 T CB 1.758 70.649 68.868 0.037 0.000 1.253 178 T HN 1.321 nan 8.240 nan 0.000 0.511 179 G N 0.074 108.898 108.800 0.040 0.000 2.550 179 G HA2 0.814 4.774 3.960 -0.000 0.000 0.293 179 G HA3 0.814 4.774 3.960 -0.000 0.000 0.293 179 G C -0.937 173.985 174.900 0.038 0.000 1.402 179 G CA 0.009 45.137 45.100 0.047 0.000 0.784 179 G HN 1.844 nan 8.290 nan 0.000 0.482 180 A N -1.939 120.908 122.820 0.045 0.000 2.433 180 A HA 0.513 4.833 4.320 -0.000 0.000 0.685 180 A C 1.420 179.019 177.584 0.025 0.000 0.138 180 A CA 1.099 53.157 52.037 0.035 0.000 0.028 180 A CB -1.219 17.790 19.000 0.014 0.000 3.971 180 A HN 2.979 nan 8.150 nan 0.000 0.548 181 G N 0.686 109.496 108.800 0.018 0.000 2.189 181 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.267 181 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.267 181 G C 0.290 175.197 174.900 0.011 0.000 0.975 181 G CA 0.358 45.453 45.100 -0.007 0.000 0.644 181 G HN 1.949 nan 8.290 nan 0.000 0.537 182 I N 1.890 122.477 120.570 0.028 0.000 2.578 182 I HA 0.126 4.296 4.170 -0.000 0.000 0.286 182 I C 1.435 177.563 176.117 0.018 0.000 1.126 182 I CA 1.242 62.560 61.300 0.031 0.000 1.380 182 I CB 0.044 38.065 38.000 0.035 0.000 1.408 182 I HN 0.672 nan 8.210 nan 0.000 0.532 183 E N 4.006 124.216 120.200 0.016 0.000 2.601 183 E HA 0.136 4.486 4.350 -0.000 0.000 0.219 183 E C 0.202 176.802 176.600 0.001 0.000 0.964 183 E CA -0.282 56.120 56.400 0.003 0.000 1.050 183 E CB 0.626 30.324 29.700 -0.003 0.000 1.068 183 E HN 0.536 nan 8.360 nan 0.000 0.496 184 S N -1.266 114.439 115.700 0.008 0.000 2.685 184 S HA 0.563 5.033 4.470 -0.000 0.000 0.282 184 S C 1.056 175.657 174.600 0.001 0.000 1.159 184 S CA -0.428 57.773 58.200 0.002 0.000 0.833 184 S CB 0.965 64.170 63.200 0.008 0.000 1.151 184 S HN 0.028 nan 8.310 nan 0.000 0.485 185 G N 0.473 109.269 108.800 -0.006 0.000 2.408 185 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.217 185 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.217 185 G C 0.701 175.601 174.900 0.000 0.000 1.150 185 G CA 0.907 46.002 45.100 -0.008 0.000 0.776 185 G HN 0.739 nan 8.290 nan 0.000 0.542 186 D N 1.101 121.503 120.400 0.003 0.000 2.144 186 D HA -0.079 4.561 4.640 -0.000 0.000 0.199 186 D C 1.996 178.305 176.300 0.014 0.000 0.984 186 D CA 0.919 54.924 54.000 0.007 0.000 0.834 186 D CB -0.200 40.604 40.800 0.008 0.000 0.955 186 D HN 0.172 nan 8.370 nan 0.000 0.465 187 D N 0.139 120.552 120.400 0.021 0.000 2.117 187 D HA -0.100 4.540 4.640 -0.000 0.000 0.197 187 D C 2.298 178.614 176.300 0.026 0.000 0.987 187 D CA 0.449 54.468 54.000 0.032 0.000 0.829 187 D CB -0.291 40.534 40.800 0.041 0.000 0.961 187 D HN 0.092 nan 8.370 nan 0.000 0.460 188 V N 1.352 121.276 119.914 0.018 0.000 2.358 188 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 188 V C 2.514 178.616 176.094 0.013 0.000 1.047 188 V CA 1.663 63.973 62.300 0.015 0.000 1.035 188 V CB -0.778 31.050 31.823 0.008 0.000 0.658 188 V HN 0.176 nan 8.190 nan 0.000 0.452 189 A N 0.224 123.049 122.820 0.009 0.000 1.877 189 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 189 A C 2.454 180.044 177.584 0.010 0.000 1.186 189 A CA 2.153 54.194 52.037 0.007 0.000 0.620 189 A CB -0.883 18.119 19.000 0.004 0.000 0.822 189 A HN 0.570 nan 8.150 nan 0.000 0.443 190 A N -0.196 122.631 122.820 0.012 0.000 1.940 190 A HA 0.109 4.429 4.320 -0.000 0.000 0.219 190 A C 2.489 180.083 177.584 0.016 0.000 1.176 190 A CA 2.242 54.287 52.037 0.012 0.000 0.631 190 A CB -0.983 18.026 19.000 0.014 0.000 0.814 190 A HN 1.087 nan 8.150 nan 0.000 0.446 191 A N -0.278 122.554 122.820 0.021 0.000 1.898 191 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 191 A C 2.174 179.771 177.584 0.021 0.000 1.181 191 A CA 1.437 53.489 52.037 0.024 0.000 0.620 191 A CB -0.579 18.439 19.000 0.029 0.000 0.819 191 A HN 0.475 nan 8.150 nan 0.000 0.442 192 L N -1.060 120.173 121.223 0.018 0.000 2.017 192 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 192 L C 2.822 179.701 176.870 0.014 0.000 1.073 192 L CA 1.650 56.500 54.840 0.016 0.000 0.745 192 L CB -0.545 41.522 42.059 0.013 0.000 0.894 192 L HN 0.343 nan 8.230 nan 0.000 0.432 193 R N 0.097 120.604 120.500 0.011 0.000 2.139 193 R HA -0.152 4.188 4.340 -0.000 0.000 0.243 193 R C 1.997 178.303 176.300 0.010 0.000 1.145 193 R CA 1.100 57.205 56.100 0.009 0.000 0.976 193 R CB -0.392 29.912 30.300 0.006 0.000 0.866 193 R HN 0.352 nan 8.270 nan 0.000 0.449 194 L N -0.367 120.863 121.223 0.013 0.000 2.610 194 L HA 0.095 4.435 4.340 -0.000 0.000 0.232 194 L C 1.098 177.978 176.870 0.017 0.000 1.149 194 L CA 0.529 55.378 54.840 0.014 0.000 0.872 194 L CB 0.125 42.194 42.059 0.017 0.000 0.992 194 L HN 0.529 nan 8.230 nan 0.000 0.447 195 G N -0.986 107.825 108.800 0.017 0.000 2.179 195 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.220 195 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.220 195 G C 0.386 175.302 174.900 0.025 0.000 0.990 195 G CA 0.053 45.165 45.100 0.020 0.000 0.646 195 G HN 0.220 nan 8.290 nan 0.000 0.517 196 T N 0.520 115.089 114.554 0.026 0.000 2.899 196 T HA 0.480 4.830 4.350 -0.000 0.000 0.295 196 T C 1.308 176.026 174.700 0.030 0.000 1.033 196 T CA -0.051 62.067 62.100 0.031 0.000 1.084 196 T CB 0.592 69.478 68.868 0.031 0.000 0.979 196 T HN 0.209 nan 8.240 nan 0.000 0.532 197 R N 1.425 121.946 120.500 0.036 0.000 2.546 197 R HA 0.371 4.711 4.340 -0.000 0.000 0.320 197 R C 0.639 176.959 176.300 0.034 0.000 1.021 197 R CA -0.214 55.906 56.100 0.034 0.000 1.088 197 R CB 0.617 30.941 30.300 0.041 0.000 1.278 197 R HN 0.813 nan 8.270 nan 0.000 0.557 198 G N -0.434 108.386 108.800 0.034 0.000 2.341 198 G HA2 0.193 4.153 3.960 -0.000 0.000 0.293 198 G HA3 0.193 4.153 3.960 -0.000 0.000 0.293 198 G C -1.834 173.087 174.900 0.036 0.000 1.298 198 G CA -0.642 44.477 45.100 0.032 0.000 0.868 198 G HN -0.066 nan 8.290 nan 0.000 0.540 199 V N -0.224 119.711 119.914 0.034 0.000 3.007 199 V HA 0.805 4.925 4.120 -0.000 0.000 0.311 199 V C -1.220 174.902 176.094 0.047 0.000 1.120 199 V CA -0.784 61.539 62.300 0.039 0.000 0.980 199 V CB 2.038 33.880 31.823 0.031 0.000 1.033 199 V HN 1.118 nan 8.190 nan 0.000 0.429 200 L N 5.628 126.887 121.223 0.059 0.000 2.349 200 L HA 0.900 5.240 4.340 -0.000 0.000 0.278 200 L C -1.083 175.836 176.870 0.082 0.000 0.996 200 L CA -0.173 54.712 54.840 0.076 0.000 0.825 200 L CB 1.318 43.436 42.059 0.098 0.000 1.243 200 L HN 0.625 nan 8.230 nan 0.000 0.412 201 L N 3.394 124.669 121.223 0.086 0.000 2.491 201 L HA 1.113 5.453 4.340 -0.000 0.000 0.254 201 L C -0.344 176.595 176.870 0.116 0.000 1.048 201 L CA 0.221 55.115 54.840 0.089 0.000 0.855 201 L CB 1.364 43.459 42.059 0.059 0.000 1.466 201 L HN 0.520 nan 8.230 nan 0.000 0.409 202 A N 0.006 122.896 122.820 0.118 0.000 1.761 202 A HA 0.362 4.682 4.320 -0.000 0.000 0.168 202 A C 1.564 179.173 177.584 0.042 0.000 1.884 202 A CA 0.795 52.923 52.037 0.152 0.000 1.217 202 A CB -0.683 18.477 19.000 0.268 0.000 0.934 202 A HN 0.744 nan 8.150 nan 0.000 0.682 203 S N 1.110 116.819 115.700 0.015 0.000 2.422 203 S HA -0.313 4.157 4.470 -0.000 0.000 0.248 203 S C 2.255 176.775 174.600 -0.134 0.000 1.069 203 S CA 2.570 60.688 58.200 -0.137 0.000 1.214 203 S CB -0.977 62.188 63.200 -0.058 0.000 1.122 203 S HN 1.238 nan 8.310 nan 0.000 0.432 204 A N 1.611 124.393 122.820 -0.064 0.000 1.896 204 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 204 A C 2.362 179.904 177.584 -0.070 0.000 1.206 204 A CA 2.651 54.654 52.037 -0.057 0.000 0.647 204 A CB -1.382 17.602 19.000 -0.027 0.000 0.828 204 A HN 0.665 nan 8.150 nan 0.000 0.455 205 A N -1.144 121.641 122.820 -0.058 0.000 1.832 205 A HA 0.100 4.420 4.320 -0.000 0.000 0.214 205 A C 2.198 179.709 177.584 -0.122 0.000 1.204 205 A CA 1.586 53.584 52.037 -0.064 0.000 0.606 205 A CB -1.129 17.860 19.000 -0.017 0.000 0.849 205 A HN 0.524 nan 8.150 nan 0.000 0.445 206 V N 0.341 120.157 119.914 -0.164 0.000 2.380 206 V HA -0.266 3.854 4.120 -0.000 0.000 0.251 206 V C 1.990 177.922 176.094 -0.269 0.000 1.063 206 V CA 2.412 64.555 62.300 -0.262 0.000 1.055 206 V CB -0.674 30.962 31.823 -0.313 0.000 0.657 206 V HN 0.537 nan 8.190 nan 0.000 0.455 207 K N -0.350 119.895 120.400 -0.257 0.000 2.397 207 K HA 0.397 4.717 4.320 -0.000 0.000 0.202 207 K C 0.587 177.106 176.600 -0.135 0.000 1.022 207 K CA 0.105 56.264 56.287 -0.214 0.000 1.141 207 K CB 0.568 32.920 32.500 -0.245 0.000 0.857 207 K HN 0.436 nan 8.250 nan 0.000 0.514 208 A N 1.518 124.270 122.820 -0.115 0.000 2.425 208 A HA 0.065 4.385 4.320 -0.000 0.000 0.249 208 A C 0.763 178.309 177.584 -0.064 0.000 1.084 208 A CA -0.075 51.916 52.037 -0.078 0.000 0.781 208 A CB 0.427 19.388 19.000 -0.066 0.000 1.019 208 A HN 0.212 nan 8.150 nan 0.000 0.490 209 K N 0.334 120.706 120.400 -0.046 0.000 2.097 209 K HA -0.080 4.240 4.320 -0.000 0.000 0.205 209 K C -0.120 176.467 176.600 -0.022 0.000 1.050 209 K CA 1.349 57.616 56.287 -0.034 0.000 0.938 209 K CB 0.178 32.663 32.500 -0.026 0.000 0.718 209 K HN 0.702 nan 8.250 nan 0.000 0.442 210 D N -0.231 120.161 120.400 -0.014 0.000 2.412 210 D HA 0.169 4.809 4.640 -0.000 0.000 0.276 210 D C -2.247 174.060 176.300 0.012 0.000 1.196 210 D CA -2.425 51.581 54.000 0.012 0.000 0.905 210 D CB 1.299 42.115 40.800 0.026 0.000 1.081 210 D HN -0.222 nan 8.370 nan 0.000 0.502 211 P HA -0.231 nan 4.420 nan 0.000 0.216 211 P C 1.241 178.556 177.300 0.024 0.000 1.167 211 P CA 1.182 64.280 63.100 -0.004 0.000 0.914 211 P CB -0.001 31.692 31.700 -0.012 0.000 0.793 212 Y N 0.501 120.785 120.300 -0.026 0.000 2.053 212 Y HA -0.286 4.264 4.550 -0.000 0.000 0.277 212 Y C 2.374 178.267 175.900 -0.013 0.000 1.159 212 Y CA 1.958 60.049 58.100 -0.015 0.000 1.125 212 Y CB -1.239 37.213 38.460 -0.013 0.000 0.969 212 Y HN -0.112 nan 8.280 nan 0.000 0.492 213 A N 0.247 123.014 122.820 -0.089 0.000 1.865 213 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 213 A C 2.221 179.699 177.584 -0.177 0.000 1.191 213 A CA 2.356 54.295 52.037 -0.162 0.000 0.623 213 A CB -0.893 18.103 19.000 -0.008 0.000 0.826 213 A HN 0.450 nan 8.150 nan 0.000 0.444 214 K N 0.156 120.493 120.400 -0.105 0.000 2.032 214 K HA -0.056 4.264 4.320 -0.000 0.000 0.209 214 K C 1.612 178.148 176.600 -0.106 0.000 1.048 214 K CA 1.810 58.045 56.287 -0.087 0.000 0.927 214 K CB -0.619 31.844 32.500 -0.060 0.000 0.712 214 K HN 0.535 nan 8.250 nan 0.000 0.441 215 I N -0.163 120.332 120.570 -0.126 0.000 2.361 215 I HA -0.240 3.930 4.170 -0.000 0.000 0.251 215 I C 1.971 177.992 176.117 -0.159 0.000 1.133 215 I CA 0.715 61.947 61.300 -0.113 0.000 1.413 215 I CB -0.140 37.811 38.000 -0.080 0.000 1.073 215 I HN -0.055 nan 8.210 nan 0.000 0.424 216 V N 0.686 120.434 119.914 -0.278 0.000 2.358 216 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 216 V C 2.514 178.519 176.094 -0.149 0.000 1.047 216 V CA 2.004 64.144 62.300 -0.267 0.000 1.035 216 V CB -0.591 30.980 31.823 -0.421 0.000 0.658 216 V HN 0.493 nan 8.190 nan 0.000 0.452 217 E N 0.172 120.294 120.200 -0.130 0.000 2.058 217 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 217 E C 2.214 178.780 176.600 -0.057 0.000 0.997 217 E CA 1.688 58.041 56.400 -0.078 0.000 0.801 217 E CB -0.139 29.523 29.700 -0.064 0.000 0.746 217 E HN 0.576 nan 8.360 nan 0.000 0.450 218 L N 0.153 121.342 121.223 -0.056 0.000 2.093 218 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 218 L C 2.614 179.466 176.870 -0.031 0.000 1.085 218 L CA 1.112 55.931 54.840 -0.035 0.000 0.755 218 L CB -0.322 41.721 42.059 -0.028 0.000 0.904 218 L HN 0.176 nan 8.230 nan 0.000 0.435 219 A N -0.533 122.260 122.820 -0.044 0.000 2.072 219 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 219 A C 2.307 179.873 177.584 -0.031 0.000 1.156 219 A CA 0.864 52.880 52.037 -0.035 0.000 0.701 219 A CB -0.269 18.706 19.000 -0.041 0.000 0.816 219 A HN 0.251 nan 8.150 nan 0.000 0.458 220 K N 0.081 120.458 120.400 -0.039 0.000 2.089 220 K HA -0.171 4.149 4.320 -0.000 0.000 0.210 220 K C -1.082 175.507 176.600 -0.018 0.000 1.048 220 K CA 1.991 58.260 56.287 -0.030 0.000 0.926 220 K CB -0.770 31.709 32.500 -0.035 0.000 0.714 220 K HN 0.317 nan 8.250 nan 0.000 0.448 221 P HA -0.148 nan 4.420 nan 0.000 0.222 221 P C 0.818 178.116 177.300 -0.004 0.000 1.147 221 P CA 0.891 63.987 63.100 -0.007 0.000 0.790 221 P CB 0.101 31.798 31.700 -0.004 0.000 0.780 222 L N -0.886 120.333 121.223 -0.006 0.000 2.217 222 L HA -0.078 4.262 4.340 -0.000 0.000 0.211 222 L C 2.264 179.132 176.870 -0.002 0.000 1.107 222 L CA 2.116 56.954 54.840 -0.002 0.000 0.783 222 L CB -1.241 40.815 42.059 -0.004 0.000 0.919 222 L HN 0.194 nan 8.230 nan 0.000 0.442 223 S N -0.919 114.779 115.700 -0.005 0.000 2.404 223 S HA -0.103 4.367 4.470 -0.000 0.000 0.223 223 S C 1.553 176.152 174.600 -0.001 0.000 1.040 223 S CA 0.180 58.379 58.200 -0.002 0.000 0.957 223 S CB -0.253 62.945 63.200 -0.004 0.000 0.826 223 S HN 0.373 nan 8.310 nan 0.000 0.491 224 E N 0.579 120.777 120.200 -0.003 0.000 2.463 224 E HA 0.022 4.372 4.350 -0.000 0.000 0.201 224 E C -0.090 176.510 176.600 0.000 0.000 1.045 224 E CA 0.305 56.704 56.400 -0.001 0.000 0.872 224 E CB -0.109 29.589 29.700 -0.003 0.000 0.797 224 E HN 0.363 nan 8.360 nan 0.000 0.538 225 L N 0.066 121.290 121.223 0.001 0.000 2.581 225 L HA 0.459 4.799 4.340 -0.000 0.000 0.241 225 L C -0.308 176.565 176.870 0.004 0.000 1.265 225 L CA -0.050 54.792 54.840 0.003 0.000 0.954 225 L CB 0.155 42.217 42.059 0.005 0.000 1.269 225 L HN -0.075 nan 8.230 nan 0.000 0.475 226 R N 0.000 120.502 120.500 0.004 0.000 2.786 226 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 226 R CA 0.000 nan 56.100 nan 0.000 0.921 226 R CB 0.000 nan 30.300 nan 0.000 0.687 226 R HN 0.000 nan 8.270 nan 0.000 0.535