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 3e7d_1_A DATA FIRST_RESID 4 DATA SEQUENCE YIRDGQAIYD RSFAIIRAEA DLRHIPADLE KLAVRVIHAC GMVDVANDLA DATA SEQUENCE FSEGAGKAGR NALLAGAPIL CDARMVAEGI TRSRLPADNR VIYTLSDPSV DATA SEQUENCE PELAKKIGNT RSAAALDLWL PHIEGSIVAI GNAPTALFRL FELLDAGAPK DATA SEQUENCE PALIIGMPVG FVGAAESKDE LAANSRGVPY VIVRGRRGGS AMTAAAVNAL DATA SEQUENCE AS 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 4 Y HA 0.000 nan 4.550 nan 0.000 0.201 4 Y C 0.000 175.907 175.900 0.011 0.000 1.272 4 Y CA 0.000 58.105 58.100 0.008 0.000 1.940 4 Y CB 0.000 38.464 38.460 0.006 0.000 1.050 5 I N 3.529 124.201 120.570 0.169 0.000 2.556 5 I HA 0.236 4.387 4.170 -0.031 0.000 0.284 5 I C 0.732 176.933 176.117 0.141 0.000 1.114 5 I CA 0.125 61.479 61.300 0.089 0.000 1.418 5 I CB 1.024 39.079 38.000 0.092 0.000 1.394 5 I HN 0.752 nan 8.210 nan 0.000 0.552 6 R N 2.614 123.137 120.500 0.039 0.000 2.472 6 R HA 0.096 4.417 4.340 -0.031 0.000 0.279 6 R C -0.510 175.826 176.300 0.060 0.000 0.953 6 R CA -0.189 55.946 56.100 0.058 0.000 1.088 6 R CB 0.169 30.442 30.300 -0.046 0.000 1.197 6 R HN 0.547 nan 8.270 nan 0.000 0.536 7 D N -0.616 119.820 120.400 0.059 0.000 2.425 7 D HA 0.164 4.786 4.640 -0.031 0.000 0.240 7 D C 1.132 177.476 176.300 0.073 0.000 1.080 7 D CA -0.441 53.590 54.000 0.052 0.000 0.836 7 D CB 1.597 42.420 40.800 0.038 0.000 1.125 7 D HN 0.052 nan 8.370 nan 0.000 0.525 8 G N 3.092 111.931 108.800 0.065 0.000 2.476 8 G HA2 -0.369 3.572 3.960 -0.031 0.000 0.218 8 G HA3 -0.369 3.572 3.960 -0.031 0.000 0.218 8 G C 1.169 176.129 174.900 0.101 0.000 1.164 8 G CA 1.265 46.411 45.100 0.076 0.000 0.768 8 G HN 0.555 nan 8.290 nan 0.000 0.560 9 Q N 0.423 120.264 119.800 0.068 0.000 2.167 9 Q HA 0.205 4.526 4.340 -0.031 0.000 0.202 9 Q C 2.591 178.683 176.000 0.154 0.000 0.970 9 Q CA 1.762 57.615 55.803 0.084 0.000 0.855 9 Q CB -0.420 28.339 28.738 0.035 0.000 0.911 9 Q HN 0.397 nan 8.270 nan 0.000 0.438 10 A N 0.049 122.939 122.820 0.116 0.000 1.897 10 A HA -0.066 4.236 4.320 -0.031 0.000 0.215 10 A C 2.041 179.705 177.584 0.134 0.000 1.181 10 A CA 1.136 53.238 52.037 0.108 0.000 0.620 10 A CB -0.565 18.479 19.000 0.072 0.000 0.821 10 A HN 0.462 nan 8.150 nan 0.000 0.443 11 I N -1.946 118.712 120.570 0.146 0.000 2.208 11 I HA -0.278 3.873 4.170 -0.031 0.000 0.245 11 I C 2.439 178.675 176.117 0.199 0.000 1.097 11 I CA 1.698 63.087 61.300 0.149 0.000 1.363 11 I CB -0.337 37.750 38.000 0.145 0.000 1.051 11 I HN 0.520 nan 8.210 nan 0.000 0.413 12 Y N 1.811 122.185 120.300 0.123 0.000 2.133 12 Y HA -0.293 4.234 4.550 -0.038 0.000 0.287 12 Y C 2.230 178.289 175.900 0.265 0.000 1.134 12 Y CA 1.847 60.062 58.100 0.190 0.000 1.133 12 Y CB -0.242 38.316 38.460 0.164 0.000 0.987 12 Y HN 0.180 nan 8.280 nan 0.000 0.502 13 D N -0.398 120.194 120.400 0.320 0.000 2.144 13 D HA -0.159 4.462 4.640 -0.031 0.000 0.199 13 D C 2.212 178.600 176.300 0.147 0.000 0.984 13 D CA 1.402 55.531 54.000 0.215 0.000 0.834 13 D CB -0.295 40.602 40.800 0.161 0.000 0.955 13 D HN 0.283 nan 8.370 nan 0.000 0.465 14 R N 1.016 121.583 120.500 0.113 0.000 2.073 14 R HA -0.083 4.238 4.340 -0.031 0.000 0.229 14 R C 2.120 178.440 176.300 0.032 0.000 1.120 14 R CA 1.877 58.017 56.100 0.068 0.000 0.967 14 R CB -0.362 29.974 30.300 0.059 0.000 0.862 14 R HN 0.142 nan 8.270 nan 0.000 0.436 15 S N -0.443 115.252 115.700 -0.008 0.000 2.370 15 S HA -0.145 4.306 4.470 -0.031 0.000 0.226 15 S C 1.905 176.403 174.600 -0.169 0.000 1.033 15 S CA 1.221 59.355 58.200 -0.108 0.000 1.011 15 S CB -0.709 62.402 63.200 -0.148 0.000 0.852 15 S HN 0.363 nan 8.310 nan 0.000 0.457 16 F N 2.182 122.069 119.950 -0.106 0.000 2.325 16 F HA 0.257 4.770 4.527 -0.023 0.000 0.299 16 F C 2.737 178.495 175.800 -0.070 0.000 1.090 16 F CA 0.543 58.461 58.000 -0.137 0.000 1.392 16 F CB -0.447 38.408 39.000 -0.242 0.000 1.053 16 F HN 0.321 nan 8.300 nan 0.000 0.521 17 A N 0.140 123.023 122.820 0.105 0.000 1.929 17 A HA -0.063 4.239 4.320 -0.031 0.000 0.216 17 A C 2.154 179.758 177.584 0.034 0.000 1.176 17 A CA 1.177 53.252 52.037 0.063 0.000 0.628 17 A CB -0.804 18.227 19.000 0.051 0.000 0.816 17 A HN 0.364 nan 8.150 nan 0.000 0.444 18 I N -0.345 120.234 120.570 0.014 0.000 2.286 18 I HA -0.197 3.955 4.170 -0.031 0.000 0.245 18 I C 2.227 178.342 176.117 -0.004 0.000 1.104 18 I CA 1.004 62.304 61.300 -0.000 0.000 1.397 18 I CB -0.238 37.753 38.000 -0.015 0.000 1.072 18 I HN 0.283 nan 8.210 nan 0.000 0.417 19 I N 0.426 120.989 120.570 -0.012 0.000 2.179 19 I HA -0.282 3.869 4.170 -0.031 0.000 0.242 19 I C 2.671 178.798 176.117 0.016 0.000 1.088 19 I CA 1.414 62.709 61.300 -0.009 0.000 1.357 19 I CB -0.407 37.577 38.000 -0.026 0.000 1.051 19 I HN 0.156 nan 8.210 nan 0.000 0.409 20 R N 0.610 121.130 120.500 0.033 0.000 2.115 20 R HA -0.096 4.225 4.340 -0.031 0.000 0.230 20 R C 2.393 178.705 176.300 0.019 0.000 1.111 20 R CA 1.319 57.439 56.100 0.032 0.000 0.976 20 R CB -0.338 29.985 30.300 0.038 0.000 0.870 20 R HN 0.372 nan 8.270 nan 0.000 0.445 21 A N 1.161 123.991 122.820 0.016 0.000 1.897 21 A HA -0.144 4.157 4.320 -0.031 0.000 0.215 21 A C 1.776 179.365 177.584 0.008 0.000 1.181 21 A CA 1.174 53.218 52.037 0.011 0.000 0.620 21 A CB -0.086 18.920 19.000 0.010 0.000 0.821 21 A HN 0.273 nan 8.150 nan 0.000 0.443 22 E N -0.355 119.849 120.200 0.006 0.000 2.216 22 E HA 0.248 4.579 4.350 -0.031 0.000 0.192 22 E C 0.883 177.486 176.600 0.006 0.000 0.973 22 E CA 0.251 56.654 56.400 0.004 0.000 0.851 22 E CB -0.049 29.650 29.700 -0.002 0.000 0.804 22 E HN 0.524 nan 8.360 nan 0.000 0.477 23 A N 2.033 124.858 122.820 0.008 0.000 2.440 23 A HA 0.026 4.328 4.320 -0.031 0.000 0.251 23 A C -0.175 177.418 177.584 0.015 0.000 1.089 23 A CA -0.210 51.834 52.037 0.012 0.000 0.779 23 A CB 0.347 19.356 19.000 0.016 0.000 1.022 23 A HN -0.064 nan 8.150 nan 0.000 0.492 24 D N 2.593 123.003 120.400 0.017 0.000 2.441 24 D HA 0.314 4.935 4.640 -0.031 0.000 0.221 24 D C -0.009 176.306 176.300 0.025 0.000 1.156 24 D CA 0.126 54.137 54.000 0.019 0.000 0.896 24 D CB 0.207 41.019 40.800 0.019 0.000 1.028 24 D HN 0.432 nan 8.370 nan 0.000 0.509 25 L N 3.186 124.423 121.223 0.022 0.000 3.017 25 L HA 0.206 4.528 4.340 -0.031 0.000 0.255 25 L C 2.431 179.314 176.870 0.023 0.000 1.247 25 L CA -0.284 54.570 54.840 0.023 0.000 1.038 25 L CB 0.196 42.264 42.059 0.013 0.000 1.380 25 L HN 0.269 nan 8.230 nan 0.000 0.548 26 R N -1.270 119.246 120.500 0.026 0.000 2.092 26 R HA -0.137 4.185 4.340 -0.031 0.000 0.231 26 R C 1.789 178.110 176.300 0.036 0.000 1.119 26 R CA 1.877 57.992 56.100 0.025 0.000 0.970 26 R CB -1.678 28.636 30.300 0.023 0.000 0.864 26 R HN 0.673 nan 8.270 nan 0.000 0.440 27 H N -0.363 118.740 119.070 0.055 0.000 2.517 27 H HA 0.646 5.183 4.556 -0.031 0.000 0.282 27 H C 0.223 175.636 175.328 0.141 0.000 1.023 27 H CA -0.032 56.069 56.048 0.088 0.000 1.169 27 H CB 0.119 29.932 29.762 0.086 0.000 1.454 27 H HN 0.316 nan 8.280 nan 0.000 0.556 28 I N 2.367 122.983 120.570 0.077 0.000 2.321 28 I HA 0.300 4.451 4.170 -0.031 0.000 0.291 28 I C -2.546 173.538 176.117 -0.056 0.000 0.998 28 I CA -3.252 58.054 61.300 0.011 0.000 1.227 28 I CB 1.276 39.261 38.000 -0.025 0.000 1.368 28 I HN 0.149 nan 8.210 nan 0.000 0.466 29 P HA 0.177 nan 4.420 nan 0.000 0.272 29 P C 0.746 177.968 177.300 -0.129 0.000 1.223 29 P CA -0.271 62.761 63.100 -0.112 0.000 0.784 29 P CB 0.825 32.443 31.700 -0.136 0.000 0.923 30 A N 2.782 125.552 122.820 -0.082 0.000 1.903 30 A HA -0.257 4.045 4.320 -0.031 0.000 0.219 30 A C 1.710 179.240 177.584 -0.091 0.000 1.191 30 A CA 2.294 54.288 52.037 -0.072 0.000 0.638 30 A CB -1.457 17.513 19.000 -0.050 0.000 0.823 30 A HN 0.724 nan 8.150 nan 0.000 0.451 31 D N -0.549 119.787 120.400 -0.106 0.000 2.378 31 D HA -0.056 4.566 4.640 -0.031 0.000 0.222 31 D C 1.314 177.529 176.300 -0.142 0.000 0.980 31 D CA 0.862 54.797 54.000 -0.109 0.000 0.907 31 D CB -0.229 40.512 40.800 -0.099 0.000 0.899 31 D HN 0.512 nan 8.370 nan 0.000 0.527 32 L N -0.338 120.771 121.223 -0.190 0.000 2.966 32 L HA 0.129 4.451 4.340 -0.031 0.000 0.262 32 L C 2.231 179.007 176.870 -0.157 0.000 1.165 32 L CA -0.214 54.490 54.840 -0.227 0.000 0.978 32 L CB 0.444 42.237 42.059 -0.444 0.000 1.337 32 L HN -0.123 nan 8.230 nan 0.000 0.563 33 E N 1.666 121.795 120.200 -0.118 0.000 2.058 33 E HA -0.239 4.092 4.350 -0.031 0.000 0.194 33 E C 1.627 178.199 176.600 -0.046 0.000 0.997 33 E CA 1.503 57.860 56.400 -0.072 0.000 0.801 33 E CB 0.247 29.914 29.700 -0.056 0.000 0.746 33 E HN 0.416 nan 8.360 nan 0.000 0.450 34 K N 0.478 120.846 120.400 -0.053 0.000 2.097 34 K HA -0.117 4.185 4.320 -0.031 0.000 0.206 34 K C 2.413 179.004 176.600 -0.015 0.000 1.049 34 K CA 0.983 57.246 56.287 -0.041 0.000 0.933 34 K CB -0.223 32.239 32.500 -0.064 0.000 0.717 34 K HN 0.170 nan 8.250 nan 0.000 0.442 35 L N 0.666 121.870 121.223 -0.033 0.000 2.046 35 L HA -0.174 4.147 4.340 -0.031 0.000 0.208 35 L C 2.353 179.227 176.870 0.007 0.000 1.077 35 L CA 1.482 56.313 54.840 -0.016 0.000 0.747 35 L CB -0.319 41.715 42.059 -0.042 0.000 0.896 35 L HN 0.123 nan 8.230 nan 0.000 0.432 36 A N -0.719 122.096 122.820 -0.009 0.000 1.902 36 A HA -0.156 4.145 4.320 -0.031 0.000 0.217 36 A C 2.199 179.808 177.584 0.040 0.000 1.181 36 A CA 1.907 53.951 52.037 0.012 0.000 0.623 36 A CB -1.018 17.981 19.000 -0.002 0.000 0.818 36 A HN 0.328 nan 8.150 nan 0.000 0.443 37 V N -0.388 119.558 119.914 0.053 0.000 2.515 37 V HA -0.186 3.915 4.120 -0.031 0.000 0.250 37 V C 2.607 178.793 176.094 0.153 0.000 1.058 37 V CA 2.150 64.510 62.300 0.101 0.000 1.064 37 V CB -0.698 31.204 31.823 0.133 0.000 0.675 37 V HN 0.570 nan 8.190 nan 0.000 0.461 38 R N -0.674 119.918 120.500 0.153 0.000 2.127 38 R HA -0.029 4.293 4.340 -0.031 0.000 0.217 38 R C 2.172 178.559 176.300 0.145 0.000 1.074 38 R CA 0.813 57.033 56.100 0.200 0.000 0.991 38 R CB 0.010 30.401 30.300 0.152 0.000 0.895 38 R HN 0.394 nan 8.270 nan 0.000 0.450 39 V N 1.121 121.089 119.914 0.090 0.000 2.358 39 V HA -0.230 3.871 4.120 -0.031 0.000 0.246 39 V C 2.197 178.317 176.094 0.044 0.000 1.047 39 V CA 1.576 63.912 62.300 0.061 0.000 1.035 39 V CB -0.263 31.587 31.823 0.046 0.000 0.658 39 V HN 0.294 nan 8.190 nan 0.000 0.452 40 I N -0.124 120.472 120.570 0.042 0.000 2.208 40 I HA -0.317 3.834 4.170 -0.031 0.000 0.245 40 I C 2.510 178.619 176.117 -0.014 0.000 1.097 40 I CA 2.175 63.482 61.300 0.012 0.000 1.363 40 I CB -0.510 37.497 38.000 0.011 0.000 1.051 40 I HN 0.429 nan 8.210 nan 0.000 0.413 41 H N 0.856 119.858 119.070 -0.114 0.000 2.423 41 H HA -0.057 4.483 4.556 -0.028 0.000 0.297 41 H C 2.104 177.353 175.328 -0.132 0.000 1.075 41 H CA 1.486 57.402 56.048 -0.220 0.000 1.342 41 H CB 0.128 29.648 29.762 -0.403 0.000 1.395 41 H HN 0.297 nan 8.280 nan 0.000 0.530 42 A N -0.305 122.499 122.820 -0.026 0.000 1.968 42 A HA -0.059 4.243 4.320 -0.031 0.000 0.217 42 A C 2.409 179.942 177.584 -0.085 0.000 1.169 42 A CA 1.120 53.132 52.037 -0.042 0.000 0.638 42 A CB -0.759 18.262 19.000 0.036 0.000 0.812 42 A HN 0.769 nan 8.150 nan 0.000 0.446 43 C N -4.222 115.034 119.300 -0.074 0.000 3.403 43 C HA 0.577 5.018 4.460 -0.031 0.000 0.317 43 C C 1.755 176.701 174.990 -0.073 0.000 1.346 43 C CA 0.347 59.329 59.018 -0.059 0.000 1.743 43 C CB -0.212 27.510 27.740 -0.030 0.000 2.308 43 C HN 1.616 nan 8.230 nan 0.000 0.675 44 G N 1.613 110.353 108.800 -0.101 0.000 2.153 44 G HA2 -0.242 3.699 3.960 -0.031 0.000 0.252 44 G HA3 -0.242 3.699 3.960 -0.031 0.000 0.252 44 G C -0.188 174.675 174.900 -0.062 0.000 0.994 44 G CA 0.732 45.772 45.100 -0.100 0.000 0.698 44 G HN 0.654 nan 8.290 nan 0.000 0.521 45 M N 0.423 119.996 119.600 -0.045 0.000 2.018 45 M HA 0.345 4.807 4.480 -0.031 0.000 0.311 45 M C 1.490 177.780 176.300 -0.017 0.000 0.928 45 M CA -0.699 54.585 55.300 -0.026 0.000 0.911 45 M CB 1.868 34.456 32.600 -0.018 0.000 1.447 45 M HN -0.102 nan 8.290 nan 0.000 0.407 46 V N 1.373 121.277 119.914 -0.016 0.000 2.469 46 V HA -0.249 3.853 4.120 -0.031 0.000 0.251 46 V C 1.842 177.938 176.094 0.003 0.000 1.064 46 V CA 2.458 64.754 62.300 -0.006 0.000 1.066 46 V CB -0.610 31.209 31.823 -0.006 0.000 0.667 46 V HN 0.912 nan 8.190 nan 0.000 0.461 47 D N -0.690 119.711 120.400 0.002 0.000 2.363 47 D HA -0.071 4.551 4.640 -0.031 0.000 0.226 47 D C 1.685 177.991 176.300 0.011 0.000 1.020 47 D CA 0.436 54.440 54.000 0.008 0.000 0.892 47 D CB 0.016 40.819 40.800 0.005 0.000 0.900 47 D HN 0.275 nan 8.370 nan 0.000 0.531 48 V N 0.151 120.071 119.914 0.010 0.000 2.809 48 V HA -0.011 4.090 4.120 -0.031 0.000 0.256 48 V C 2.324 178.436 176.094 0.031 0.000 1.080 48 V CA 1.359 63.668 62.300 0.015 0.000 1.102 48 V CB -0.509 31.320 31.823 0.010 0.000 0.705 48 V HN 0.366 nan 8.190 nan 0.000 0.475 49 A N 0.096 122.936 122.820 0.033 0.000 2.070 49 A HA -0.186 4.115 4.320 -0.031 0.000 0.220 49 A C 1.886 179.504 177.584 0.057 0.000 1.159 49 A CA 1.736 53.803 52.037 0.049 0.000 0.656 49 A CB -0.596 18.429 19.000 0.042 0.000 0.800 49 A HN 0.626 nan 8.150 nan 0.000 0.453 50 N N 0.447 119.171 118.700 0.040 0.000 2.309 50 N HA -0.087 4.635 4.740 -0.031 0.000 0.182 50 N C 0.494 176.025 175.510 0.035 0.000 1.018 50 N CA 1.281 54.351 53.050 0.034 0.000 0.876 50 N CB -0.135 38.365 38.487 0.021 0.000 0.972 50 N HN 0.422 nan 8.380 nan 0.000 0.434 51 D N -0.146 120.278 120.400 0.039 0.000 2.398 51 D HA 0.148 4.769 4.640 -0.031 0.000 0.210 51 D C 0.111 176.447 176.300 0.060 0.000 1.094 51 D CA -0.120 53.901 54.000 0.035 0.000 0.839 51 D CB 0.749 41.562 40.800 0.021 0.000 0.963 51 D HN 0.156 nan 8.370 nan 0.000 0.506 52 L N 1.241 122.520 121.223 0.093 0.000 2.455 52 L HA 0.293 4.614 4.340 -0.031 0.000 0.272 52 L C 0.395 177.362 176.870 0.162 0.000 1.174 52 L CA -0.012 54.925 54.840 0.160 0.000 0.869 52 L CB 0.828 43.014 42.059 0.212 0.000 1.130 52 L HN -0.095 nan 8.230 nan 0.000 0.474 53 A N 4.258 127.182 122.820 0.173 0.000 2.498 53 A HA 0.947 5.248 4.320 -0.031 0.000 0.298 53 A C -1.099 176.564 177.584 0.132 0.000 1.075 53 A CA -0.422 51.612 52.037 -0.004 0.000 0.714 53 A CB 1.539 20.562 19.000 0.039 0.000 1.299 53 A HN 0.606 nan 8.150 nan 0.000 0.407 54 F N -1.046 118.877 119.950 -0.045 0.000 2.770 54 F HA 0.675 5.191 4.527 -0.017 0.000 0.313 54 F C -0.079 175.342 175.800 -0.631 0.000 1.154 54 F CA -0.560 57.182 58.000 -0.430 0.000 0.923 54 F CB 0.872 39.729 39.000 -0.239 0.000 1.301 54 F HN 0.659 nan 8.300 nan 0.000 0.449 55 S N 0.289 115.547 115.700 -0.736 0.000 2.562 55 S HA 0.393 4.845 4.470 -0.031 0.000 0.275 55 S C -0.480 174.133 174.600 0.021 0.000 1.281 55 S CA -0.775 57.219 58.200 -0.344 0.000 1.045 55 S CB 1.060 64.064 63.200 -0.327 0.000 0.962 55 S HN 0.575 nan 8.310 nan 0.000 0.503 56 E N 1.317 121.562 120.200 0.075 0.000 2.529 56 E HA 0.232 4.564 4.350 -0.031 0.000 0.259 56 E C 1.433 178.052 176.600 0.033 0.000 0.966 56 E CA 1.497 57.961 56.400 0.107 0.000 0.937 56 E CB 0.067 29.810 29.700 0.072 0.000 0.923 56 E HN 1.226 nan 8.360 nan 0.000 0.468 57 G N 2.507 111.307 108.800 -0.001 0.000 2.179 57 G HA2 -0.382 3.559 3.960 -0.031 0.000 0.260 57 G HA3 -0.382 3.559 3.960 -0.031 0.000 0.260 57 G C 1.134 176.006 174.900 -0.046 0.000 0.977 57 G CA 0.905 45.987 45.100 -0.030 0.000 0.641 57 G HN 0.662 nan 8.290 nan 0.000 0.533 58 A N 0.165 122.948 122.820 -0.061 0.000 1.986 58 A HA 0.232 4.534 4.320 -0.031 0.000 0.220 58 A C 2.762 180.303 177.584 -0.070 0.000 1.171 58 A CA 2.399 54.396 52.037 -0.067 0.000 0.640 58 A CB -0.906 18.040 19.000 -0.091 0.000 0.811 58 A HN 1.643 nan 8.150 nan 0.000 0.451 59 G N -0.537 108.197 108.800 -0.110 0.000 2.402 59 G HA2 -0.234 3.707 3.960 -0.031 0.000 0.216 59 G HA3 -0.234 3.707 3.960 -0.031 0.000 0.216 59 G C 1.622 176.482 174.900 -0.066 0.000 1.162 59 G CA 1.125 46.164 45.100 -0.101 0.000 0.777 59 G HN 0.601 nan 8.290 nan 0.000 0.539 60 K N 0.568 120.932 120.400 -0.060 0.000 2.155 60 K HA 0.152 4.453 4.320 -0.031 0.000 0.203 60 K C 2.723 179.307 176.600 -0.027 0.000 1.052 60 K CA 1.066 57.329 56.287 -0.041 0.000 0.948 60 K CB -0.253 32.225 32.500 -0.036 0.000 0.728 60 K HN 0.187 nan 8.250 nan 0.000 0.448 61 A N 0.953 123.759 122.820 -0.024 0.000 1.858 61 A HA -0.086 4.215 4.320 -0.031 0.000 0.216 61 A C 2.371 179.950 177.584 -0.008 0.000 1.190 61 A CA 1.965 53.997 52.037 -0.009 0.000 0.617 61 A CB -1.328 17.672 19.000 -0.001 0.000 0.827 61 A HN 0.532 nan 8.150 nan 0.000 0.443 62 G N -0.854 107.937 108.800 -0.014 0.000 2.404 62 G HA2 -0.225 3.717 3.960 -0.031 0.000 0.215 62 G HA3 -0.225 3.717 3.960 -0.031 0.000 0.215 62 G C 1.747 176.636 174.900 -0.017 0.000 1.174 62 G CA 1.065 46.158 45.100 -0.012 0.000 0.780 62 G HN 0.569 nan 8.290 nan 0.000 0.537 63 R N 0.338 120.824 120.500 -0.024 0.000 2.073 63 R HA -0.085 4.236 4.340 -0.031 0.000 0.234 63 R C 2.382 178.670 176.300 -0.020 0.000 1.134 63 R CA 1.671 57.755 56.100 -0.026 0.000 0.952 63 R CB -0.250 30.031 30.300 -0.032 0.000 0.850 63 R HN 0.241 nan 8.270 nan 0.000 0.433 64 N N 0.477 119.166 118.700 -0.018 0.000 2.166 64 N HA -0.125 4.596 4.740 -0.031 0.000 0.186 64 N C 1.541 177.045 175.510 -0.010 0.000 1.019 64 N CA 1.479 54.521 53.050 -0.013 0.000 0.856 64 N CB -0.420 38.061 38.487 -0.010 0.000 0.993 64 N HN 0.342 nan 8.380 nan 0.000 0.426 65 A N 1.063 123.878 122.820 -0.008 0.000 1.877 65 A HA -0.064 4.238 4.320 -0.031 0.000 0.216 65 A C 2.346 179.923 177.584 -0.011 0.000 1.186 65 A CA 1.011 53.045 52.037 -0.006 0.000 0.620 65 A CB -0.771 18.228 19.000 -0.002 0.000 0.822 65 A HN 0.221 nan 8.150 nan 0.000 0.443 66 L N -0.702 120.513 121.223 -0.015 0.000 2.093 66 L HA -0.121 4.201 4.340 -0.031 0.000 0.208 66 L C 2.429 179.288 176.870 -0.017 0.000 1.085 66 L CA 0.769 55.598 54.840 -0.019 0.000 0.755 66 L CB -0.450 41.596 42.059 -0.021 0.000 0.904 66 L HN 0.352 nan 8.230 nan 0.000 0.435 67 L N -0.325 120.888 121.223 -0.016 0.000 2.187 67 L HA -0.187 4.134 4.340 -0.031 0.000 0.213 67 L C 2.310 179.172 176.870 -0.012 0.000 1.100 67 L CA 0.998 55.828 54.840 -0.015 0.000 0.765 67 L CB -0.482 41.568 42.059 -0.015 0.000 0.904 67 L HN 0.263 nan 8.230 nan 0.000 0.437 68 A N -1.122 121.691 122.820 -0.011 0.000 2.348 68 A HA 0.420 4.721 4.320 -0.031 0.000 0.224 68 A C 1.549 179.129 177.584 -0.007 0.000 1.227 68 A CA 0.560 52.593 52.037 -0.007 0.000 0.885 68 A CB 0.065 19.062 19.000 -0.004 0.000 0.933 68 A HN 0.450 nan 8.150 nan 0.000 0.506 69 G N -1.419 107.375 108.800 -0.011 0.000 2.141 69 G HA2 0.121 4.063 3.960 -0.031 0.000 0.231 69 G HA3 0.121 4.063 3.960 -0.031 0.000 0.231 69 G C 0.456 175.347 174.900 -0.015 0.000 0.984 69 G CA 0.151 45.244 45.100 -0.013 0.000 0.660 69 G HN 1.599 nan 8.290 nan 0.000 0.525 70 A N 1.061 123.872 122.820 -0.015 0.000 2.531 70 A HA 0.570 4.872 4.320 -0.031 0.000 0.236 70 A C -0.824 176.738 177.584 -0.035 0.000 1.062 70 A CA 0.139 52.165 52.037 -0.018 0.000 0.760 70 A CB 0.254 19.246 19.000 -0.015 0.000 0.995 70 A HN 0.348 nan 8.150 nan 0.000 0.501 71 P HA 0.437 nan 4.420 nan 0.000 0.276 71 P C -0.899 176.338 177.300 -0.104 0.000 1.244 71 P CA -0.209 62.840 63.100 -0.085 0.000 0.801 71 P CB 0.817 32.452 31.700 -0.109 0.000 1.006 72 I N 1.535 122.028 120.570 -0.129 0.000 2.355 72 I HA 0.223 4.374 4.170 -0.031 0.000 0.288 72 I C -0.278 175.695 176.117 -0.239 0.000 0.999 72 I CA -0.795 60.417 61.300 -0.147 0.000 1.163 72 I CB 1.079 39.020 38.000 -0.098 0.000 1.316 72 I HN 0.027 nan 8.210 nan 0.000 0.454 73 L N 6.934 127.935 121.223 -0.370 0.000 2.265 73 L HA 0.426 4.747 4.340 -0.031 0.000 0.289 73 L C -0.580 175.940 176.870 -0.584 0.000 1.033 73 L CA -0.244 54.152 54.840 -0.740 0.000 0.814 73 L CB 0.980 42.232 42.059 -1.345 0.000 1.203 73 L HN 0.623 nan 8.230 nan 0.000 0.423 74 C N 1.730 120.868 119.300 -0.271 0.000 2.382 74 C HA 0.369 4.811 4.460 -0.031 0.000 0.327 74 C C 1.448 176.696 174.990 0.431 0.000 1.250 74 C CA -0.875 58.193 59.018 0.083 0.000 1.707 74 C CB 1.402 29.183 27.740 0.069 0.000 2.272 74 C HN 0.902 nan 8.230 nan 0.000 0.506 75 D N 1.326 121.987 120.400 0.435 0.000 2.277 75 D HA 0.052 4.674 4.640 -0.031 0.000 0.208 75 D C 0.535 177.066 176.300 0.386 0.000 0.962 75 D CA 0.596 54.860 54.000 0.441 0.000 0.865 75 D CB 0.272 41.226 40.800 0.257 0.000 0.939 75 D HN 0.606 nan 8.370 nan 0.000 0.510 76 A N -0.064 122.932 122.820 0.294 0.000 2.386 76 A HA 0.493 4.795 4.320 -0.031 0.000 0.311 76 A C 0.909 178.394 177.584 -0.166 0.000 1.068 76 A CA -0.688 51.454 52.037 0.175 0.000 0.743 76 A CB 1.857 20.907 19.000 0.084 0.000 1.258 76 A HN -0.039 nan 8.150 nan 0.000 0.429 77 R N 1.256 121.503 120.500 -0.421 0.000 2.113 77 R HA -0.173 4.148 4.340 -0.031 0.000 0.244 77 R C 1.467 177.549 176.300 -0.364 0.000 1.142 77 R CA 2.332 57.981 56.100 -0.751 0.000 0.953 77 R CB -0.224 29.797 30.300 -0.465 0.000 0.860 77 R HN 0.822 nan 8.270 nan 0.000 0.438 78 M N -0.149 119.344 119.600 -0.178 0.000 2.374 78 M HA -0.095 4.366 4.480 -0.031 0.000 0.264 78 M C 2.159 178.408 176.300 -0.085 0.000 1.067 78 M CA 0.919 56.156 55.300 -0.104 0.000 1.103 78 M CB -0.244 32.325 32.600 -0.052 0.000 1.402 78 M HN 0.075 nan 8.290 nan 0.000 0.444 79 V N 0.629 120.494 119.914 -0.082 0.000 2.323 79 V HA -0.169 3.932 4.120 -0.031 0.000 0.244 79 V C 2.775 178.829 176.094 -0.066 0.000 1.041 79 V CA 1.761 64.035 62.300 -0.044 0.000 1.025 79 V CB -1.291 30.530 31.823 -0.003 0.000 0.656 79 V HN 0.460 nan 8.190 nan 0.000 0.451 80 A N -0.173 122.576 122.820 -0.119 0.000 1.908 80 A HA -0.271 4.030 4.320 -0.031 0.000 0.218 80 A C 2.139 179.659 177.584 -0.107 0.000 1.181 80 A CA 2.097 54.059 52.037 -0.126 0.000 0.627 80 A CB -0.491 18.377 19.000 -0.219 0.000 0.818 80 A HN 0.642 nan 8.150 nan 0.000 0.445 81 E N -0.994 119.131 120.200 -0.124 0.000 2.285 81 E HA -0.016 4.315 4.350 -0.031 0.000 0.194 81 E C 1.913 178.484 176.600 -0.049 0.000 0.997 81 E CA 0.431 56.781 56.400 -0.083 0.000 0.845 81 E CB -0.204 29.442 29.700 -0.088 0.000 0.782 81 E HN 0.622 nan 8.360 nan 0.000 0.491 82 G N 0.974 109.748 108.800 -0.043 0.000 2.572 82 G HA2 -0.039 3.903 3.960 -0.031 0.000 0.216 82 G HA3 -0.039 3.903 3.960 -0.031 0.000 0.216 82 G C 0.745 175.642 174.900 -0.006 0.000 1.133 82 G CA -0.178 44.912 45.100 -0.016 0.000 0.791 82 G HN 0.058 nan 8.290 nan 0.000 0.538 83 I N 1.972 122.531 120.570 -0.018 0.000 2.471 83 I HA 0.084 4.236 4.170 -0.031 0.000 0.286 83 I C 0.009 176.119 176.117 -0.011 0.000 1.079 83 I CA -0.026 61.266 61.300 -0.013 0.000 1.398 83 I CB 1.272 39.257 38.000 -0.026 0.000 1.403 83 I HN -0.164 nan 8.210 nan 0.000 0.530 84 T N 7.275 121.828 114.554 -0.001 0.000 2.782 84 T HA 0.204 4.536 4.350 -0.031 0.000 0.298 84 T C 1.334 176.027 174.700 -0.011 0.000 0.944 84 T CA -0.436 61.663 62.100 -0.002 0.000 1.001 84 T CB 0.263 69.137 68.868 0.010 0.000 0.932 84 T HN 0.505 nan 8.240 nan 0.000 0.524 85 R N 1.624 122.114 120.500 -0.016 0.000 2.152 85 R HA -0.097 4.224 4.340 -0.031 0.000 0.232 85 R C 2.516 178.805 176.300 -0.020 0.000 1.117 85 R CA 1.505 57.593 56.100 -0.020 0.000 0.981 85 R CB -0.196 30.091 30.300 -0.021 0.000 0.870 85 R HN 0.655 nan 8.270 nan 0.000 0.451 86 S N 0.356 116.044 115.700 -0.019 0.000 2.481 86 S HA -0.033 4.419 4.470 -0.031 0.000 0.231 86 S C 1.738 176.325 174.600 -0.023 0.000 0.996 86 S CA 0.431 58.618 58.200 -0.022 0.000 0.942 86 S CB -0.020 63.166 63.200 -0.024 0.000 0.768 86 S HN 0.283 nan 8.310 nan 0.000 0.520 87 R N 0.377 120.866 120.500 -0.020 0.000 2.200 87 R HA 0.301 4.622 4.340 -0.031 0.000 0.208 87 R C 0.134 176.422 176.300 -0.021 0.000 1.033 87 R CA 0.062 56.150 56.100 -0.020 0.000 1.000 87 R CB -0.316 29.977 30.300 -0.012 0.000 0.906 87 R HN 0.399 nan 8.270 nan 0.000 0.462 88 L N 3.030 124.241 121.223 -0.021 0.000 2.453 88 L HA 0.055 4.376 4.340 -0.031 0.000 0.272 88 L C -1.211 175.645 176.870 -0.022 0.000 1.182 88 L CA -1.065 53.762 54.840 -0.022 0.000 0.858 88 L CB 0.491 42.535 42.059 -0.024 0.000 1.120 88 L HN -0.051 nan 8.230 nan 0.000 0.474 89 P HA 0.054 nan 4.420 nan 0.000 0.239 89 P C 0.213 177.501 177.300 -0.019 0.000 1.188 89 P CA 0.418 63.506 63.100 -0.021 0.000 0.794 89 P CB 0.701 32.388 31.700 -0.021 0.000 0.937 90 A N 0.219 123.028 122.820 -0.019 0.000 2.897 90 A HA 0.371 4.672 4.320 -0.031 0.000 0.230 90 A C -0.327 177.246 177.584 -0.019 0.000 0.896 90 A CA -0.213 51.814 52.037 -0.017 0.000 1.114 90 A CB -0.434 18.557 19.000 -0.016 0.000 1.230 90 A HN -0.118 nan 8.150 nan 0.000 0.481 91 D N 0.710 121.098 120.400 -0.020 0.000 2.811 91 D HA -0.156 4.465 4.640 -0.031 0.000 0.231 91 D C -0.222 176.062 176.300 -0.026 0.000 1.157 91 D CA 1.131 55.118 54.000 -0.021 0.000 0.716 91 D CB -1.735 39.054 40.800 -0.017 0.000 1.077 91 D HN 0.753 nan 8.370 nan 0.000 0.428 92 N N 1.146 119.829 118.700 -0.029 0.000 2.412 92 N HA -0.015 4.706 4.740 -0.031 0.000 0.258 92 N C 0.634 176.115 175.510 -0.049 0.000 1.236 92 N CA 0.324 53.351 53.050 -0.038 0.000 0.882 92 N CB 0.656 39.120 38.487 -0.039 0.000 1.066 92 N HN 0.163 nan 8.380 nan 0.000 0.465 93 R N 1.153 121.616 120.500 -0.063 0.000 2.438 93 R HA 0.228 4.549 4.340 -0.031 0.000 0.287 93 R C -0.414 175.825 176.300 -0.101 0.000 1.077 93 R CA -0.364 55.685 56.100 -0.084 0.000 1.034 93 R CB 0.745 30.977 30.300 -0.113 0.000 0.993 93 R HN 0.279 nan 8.270 nan 0.000 0.459 94 V N 5.932 125.793 119.914 -0.089 0.000 2.333 94 V HA 0.272 4.374 4.120 -0.031 0.000 0.274 94 V C 0.187 176.225 176.094 -0.093 0.000 1.028 94 V CA -0.440 61.806 62.300 -0.089 0.000 0.851 94 V CB 0.999 32.786 31.823 -0.059 0.000 1.000 94 V HN 0.576 nan 8.190 nan 0.000 0.456 95 I N 5.798 126.277 120.570 -0.152 0.000 2.336 95 I HA 0.421 4.572 4.170 -0.031 0.000 0.292 95 I C -0.848 175.239 176.117 -0.051 0.000 0.991 95 I CA -0.461 60.738 61.300 -0.168 0.000 1.227 95 I CB 1.117 38.914 38.000 -0.339 0.000 1.366 95 I HN 0.638 nan 8.210 nan 0.000 0.466 96 Y N 5.288 125.543 120.300 -0.075 0.000 2.332 96 Y HA 0.319 4.850 4.550 -0.032 0.000 0.325 96 Y C 0.360 176.320 175.900 0.101 0.000 1.054 96 Y CA -0.890 57.233 58.100 0.039 0.000 1.119 96 Y CB 1.716 40.191 38.460 0.025 0.000 1.168 96 Y HN 0.630 nan 8.280 nan 0.000 0.439 97 T N 2.442 116.837 114.554 -0.265 0.000 3.044 97 T HA 0.023 4.354 4.350 -0.031 0.000 0.260 97 T C 1.222 175.728 174.700 -0.322 0.000 1.019 97 T CA 0.095 62.096 62.100 -0.164 0.000 0.921 97 T CB 0.147 69.103 68.868 0.147 0.000 1.053 97 T HN 0.499 nan 8.240 nan 0.000 0.533 98 L N 1.992 122.793 121.223 -0.704 0.000 2.191 98 L HA 0.233 4.554 4.340 -0.031 0.000 0.212 98 L C 1.991 178.706 176.870 -0.257 0.000 1.103 98 L CA 1.313 55.898 54.840 -0.425 0.000 0.769 98 L CB -0.822 41.024 42.059 -0.356 0.000 0.908 98 L HN 0.240 nan 8.230 nan 0.000 0.438 99 S N -1.036 114.484 115.700 -0.301 0.000 2.575 99 S HA 0.031 4.483 4.470 -0.031 0.000 0.215 99 S C 0.487 175.056 174.600 -0.051 0.000 0.966 99 S CA -0.393 57.761 58.200 -0.077 0.000 0.911 99 S CB -0.479 62.744 63.200 0.039 0.000 0.780 99 S HN 0.479 nan 8.310 nan 0.000 0.514 100 D N 2.770 123.123 120.400 -0.077 0.000 2.458 100 D HA 0.021 4.642 4.640 -0.031 0.000 0.243 100 D C -1.633 174.654 176.300 -0.022 0.000 1.146 100 D CA -1.290 52.690 54.000 -0.034 0.000 0.877 100 D CB 1.339 42.124 40.800 -0.026 0.000 1.176 100 D HN 0.070 nan 8.370 nan 0.000 0.461 101 P HA -0.108 nan 4.420 nan 0.000 0.225 101 P C 1.098 178.394 177.300 -0.007 0.000 1.148 101 P CA 0.661 63.758 63.100 -0.004 0.000 0.779 101 P CB 0.081 31.783 31.700 0.002 0.000 0.780 102 S N -1.702 113.992 115.700 -0.009 0.000 2.528 102 S HA 0.006 4.457 4.470 -0.031 0.000 0.219 102 S C 1.858 176.448 174.600 -0.017 0.000 0.985 102 S CA 0.178 58.373 58.200 -0.010 0.000 0.914 102 S CB -1.297 61.900 63.200 -0.006 0.000 0.776 102 S HN -0.077 nan 8.310 nan 0.000 0.526 103 V N 3.191 123.091 119.914 -0.024 0.000 2.295 103 V HA -0.034 4.067 4.120 -0.031 0.000 0.246 103 V C -0.485 175.591 176.094 -0.029 0.000 1.049 103 V CA 1.793 64.073 62.300 -0.035 0.000 1.024 103 V CB -1.539 30.255 31.823 -0.049 0.000 0.648 103 V HN 0.385 nan 8.190 nan 0.000 0.447 104 P HA -0.125 nan 4.420 nan 0.000 0.218 104 P C 1.542 178.832 177.300 -0.015 0.000 1.148 104 P CA 1.170 64.261 63.100 -0.015 0.000 0.822 104 P CB 0.039 31.734 31.700 -0.009 0.000 0.784 105 E N -0.692 119.499 120.200 -0.014 0.000 2.112 105 E HA -0.014 4.317 4.350 -0.031 0.000 0.190 105 E C 2.056 178.646 176.600 -0.017 0.000 0.979 105 E CA 0.696 57.088 56.400 -0.013 0.000 0.814 105 E CB -0.842 28.852 29.700 -0.010 0.000 0.762 105 E HN 0.285 nan 8.360 nan 0.000 0.460 106 L N 0.215 121.425 121.223 -0.022 0.000 2.201 106 L HA -0.121 4.201 4.340 -0.031 0.000 0.212 106 L C 2.344 179.195 176.870 -0.032 0.000 1.105 106 L CA 1.004 55.827 54.840 -0.028 0.000 0.775 106 L CB -0.410 41.628 42.059 -0.036 0.000 0.913 106 L HN 0.052 nan 8.230 nan 0.000 0.440 107 A N 0.542 123.343 122.820 -0.031 0.000 1.872 107 A HA -0.163 4.139 4.320 -0.031 0.000 0.214 107 A C 2.670 180.240 177.584 -0.024 0.000 1.187 107 A CA 1.940 53.958 52.037 -0.032 0.000 0.614 107 A CB -0.607 18.376 19.000 -0.028 0.000 0.826 107 A HN 0.306 nan 8.150 nan 0.000 0.442 108 K N 0.678 121.067 120.400 -0.019 0.000 2.097 108 K HA -0.117 4.184 4.320 -0.031 0.000 0.206 108 K C 2.050 178.641 176.600 -0.016 0.000 1.049 108 K CA 2.092 58.370 56.287 -0.015 0.000 0.933 108 K CB -0.694 31.799 32.500 -0.012 0.000 0.717 108 K HN 0.704 nan 8.250 nan 0.000 0.442 109 K N 0.647 121.037 120.400 -0.017 0.000 2.155 109 K HA 0.008 4.310 4.320 -0.031 0.000 0.203 109 K C 1.995 178.583 176.600 -0.019 0.000 1.052 109 K CA 1.441 57.718 56.287 -0.017 0.000 0.948 109 K CB -0.248 32.242 32.500 -0.016 0.000 0.728 109 K HN 0.581 nan 8.250 nan 0.000 0.448 110 I N -3.495 117.061 120.570 -0.024 0.000 3.860 110 I HA 0.368 4.520 4.170 -0.031 0.000 0.319 110 I C 0.670 176.773 176.117 -0.025 0.000 1.279 110 I CA 0.241 61.525 61.300 -0.026 0.000 1.220 110 I CB 0.394 38.374 38.000 -0.034 0.000 1.027 110 I HN 0.194 nan 8.210 nan 0.000 0.428 111 G N 2.452 111.238 108.800 -0.023 0.000 2.272 111 G HA2 -0.338 3.603 3.960 -0.031 0.000 0.280 111 G HA3 -0.338 3.603 3.960 -0.031 0.000 0.280 111 G C -0.390 174.497 174.900 -0.023 0.000 1.067 111 G CA 0.689 45.776 45.100 -0.021 0.000 0.902 111 G HN 0.704 nan 8.290 nan 0.000 0.500 112 N N -1.613 117.072 118.700 -0.026 0.000 3.201 112 N HA 0.755 5.476 4.740 -0.031 0.000 0.344 112 N C 0.840 176.336 175.510 -0.023 0.000 1.465 112 N CA -0.246 52.788 53.050 -0.025 0.000 0.731 112 N CB 1.049 39.515 38.487 -0.035 0.000 1.677 112 N HN 0.310 nan 8.380 nan 0.000 0.631 113 T N -1.547 112.995 114.554 -0.020 0.000 2.828 113 T HA 0.244 4.575 4.350 -0.031 0.000 0.290 113 T C 1.077 175.757 174.700 -0.033 0.000 1.019 113 T CA -0.117 61.972 62.100 -0.017 0.000 1.031 113 T CB 0.952 69.817 68.868 -0.005 0.000 1.001 113 T HN 0.421 nan 8.240 nan 0.000 0.531 114 R N 0.388 120.873 120.500 -0.025 0.000 2.092 114 R HA -0.046 4.275 4.340 -0.031 0.000 0.231 114 R C 2.850 179.117 176.300 -0.055 0.000 1.119 114 R CA 1.424 57.503 56.100 -0.035 0.000 0.970 114 R CB -0.496 29.793 30.300 -0.018 0.000 0.864 114 R HN 0.677 nan 8.270 nan 0.000 0.440 115 S N 0.571 116.247 115.700 -0.041 0.000 2.402 115 S HA -0.103 4.348 4.470 -0.031 0.000 0.229 115 S C 1.940 176.460 174.600 -0.133 0.000 1.021 115 S CA 1.175 59.345 58.200 -0.051 0.000 0.974 115 S CB 0.030 63.224 63.200 -0.010 0.000 0.800 115 S HN 0.457 nan 8.310 nan 0.000 0.484 116 A N 1.457 124.203 122.820 -0.123 0.000 1.903 116 A HA 0.399 4.700 4.320 -0.031 0.000 0.213 116 A C 2.340 179.804 177.584 -0.200 0.000 1.185 116 A CA 1.161 53.097 52.037 -0.169 0.000 0.628 116 A CB -1.016 17.925 19.000 -0.098 0.000 0.830 116 A HN 0.473 nan 8.150 nan 0.000 0.446 117 A N 0.149 122.885 122.820 -0.140 0.000 1.978 117 A HA 0.129 4.430 4.320 -0.031 0.000 0.220 117 A C 2.389 179.873 177.584 -0.166 0.000 1.170 117 A CA 1.960 53.921 52.037 -0.127 0.000 0.636 117 A CB -0.895 18.056 19.000 -0.081 0.000 0.810 117 A HN 1.071 nan 8.150 nan 0.000 0.448 118 A N -0.804 121.898 122.820 -0.197 0.000 2.070 118 A HA 0.026 4.328 4.320 -0.031 0.000 0.220 118 A C 1.854 179.206 177.584 -0.387 0.000 1.159 118 A CA 1.458 53.370 52.037 -0.208 0.000 0.656 118 A CB -0.456 18.444 19.000 -0.167 0.000 0.800 118 A HN 0.400 nan 8.150 nan 0.000 0.453 119 L N -0.087 120.768 121.223 -0.613 0.000 2.265 119 L HA -0.144 4.178 4.340 -0.031 0.000 0.215 119 L C 1.606 178.252 176.870 -0.373 0.000 1.117 119 L CA 1.629 55.911 54.840 -0.930 0.000 0.782 119 L CB -0.627 40.941 42.059 -0.818 0.000 0.914 119 L HN 0.263 nan 8.230 nan 0.000 0.441 120 D N -0.932 119.346 120.400 -0.203 0.000 2.178 120 D HA -0.142 4.479 4.640 -0.031 0.000 0.201 120 D C 1.954 178.262 176.300 0.014 0.000 0.980 120 D CA 0.892 54.850 54.000 -0.070 0.000 0.842 120 D CB 0.007 40.774 40.800 -0.055 0.000 0.948 120 D HN 0.122 nan 8.370 nan 0.000 0.472 121 L N -0.779 120.468 121.223 0.040 0.000 2.478 121 L HA -0.009 4.312 4.340 -0.031 0.000 0.223 121 L C 1.320 178.398 176.870 0.347 0.000 1.140 121 L CA 0.416 55.351 54.840 0.158 0.000 0.842 121 L CB -0.641 41.506 42.059 0.148 0.000 0.953 121 L HN 0.179 nan 8.230 nan 0.000 0.452 122 W N -0.963 120.368 121.300 0.051 0.000 2.863 122 W HA 0.139 4.785 4.660 -0.024 0.000 0.258 122 W C 2.067 178.625 176.519 0.065 0.000 1.298 122 W CA -0.225 57.177 57.345 0.095 0.000 1.451 122 W CB -0.682 28.813 29.460 0.059 0.000 1.107 122 W HN 0.071 nan 8.180 nan 0.000 0.641 123 L N 0.753 122.115 121.223 0.232 0.000 2.079 123 L HA -0.194 4.128 4.340 -0.031 0.000 0.210 123 L C -0.286 176.589 176.870 0.009 0.000 1.081 123 L CA 1.354 56.260 54.840 0.111 0.000 0.752 123 L CB -1.999 40.094 42.059 0.057 0.000 0.896 123 L HN -0.145 nan 8.230 nan 0.000 0.433 124 P HA -0.083 nan 4.420 nan 0.000 0.237 124 P C 0.750 177.787 177.300 -0.440 0.000 1.178 124 P CA 1.238 64.137 63.100 -0.335 0.000 0.766 124 P CB 0.071 31.456 31.700 -0.525 0.000 0.876 125 H N -2.803 116.295 119.070 0.047 0.000 3.058 125 H HA 0.279 4.816 4.556 -0.031 0.000 0.266 125 H C 1.574 176.903 175.328 0.002 0.000 1.135 125 H CA -0.261 55.792 56.048 0.007 0.000 1.174 125 H CB 0.316 30.058 29.762 -0.033 0.000 1.581 125 H HN 0.129 nan 8.280 nan 0.000 0.553 126 I N 1.232 121.880 120.570 0.130 0.000 2.439 126 I HA -0.075 4.076 4.170 -0.031 0.000 0.251 126 I C 1.044 177.209 176.117 0.081 0.000 1.139 126 I CA 0.568 61.941 61.300 0.121 0.000 1.438 126 I CB 0.363 38.472 38.000 0.183 0.000 1.085 126 I HN 0.052 nan 8.210 nan 0.000 0.427 127 E N 0.883 121.123 120.200 0.066 0.000 2.406 127 E HA 0.095 4.427 4.350 -0.031 0.000 0.258 127 E C 0.903 177.527 176.600 0.041 0.000 1.043 127 E CA 0.784 57.215 56.400 0.051 0.000 0.929 127 E CB -0.074 29.649 29.700 0.039 0.000 0.969 127 E HN 0.533 nan 8.360 nan 0.000 0.462 128 G N 3.377 112.201 108.800 0.040 0.000 2.143 128 G HA2 -0.332 3.610 3.960 -0.031 0.000 0.249 128 G HA3 -0.332 3.610 3.960 -0.031 0.000 0.249 128 G C 0.249 175.161 174.900 0.020 0.000 0.981 128 G CA 0.452 45.569 45.100 0.029 0.000 0.665 128 G HN 0.799 nan 8.290 nan 0.000 0.528 129 S N -0.361 115.350 115.700 0.020 0.000 2.624 129 S HA 0.737 5.188 4.470 -0.031 0.000 0.263 129 S C 0.382 174.977 174.600 -0.009 0.000 1.287 129 S CA -0.761 57.434 58.200 -0.008 0.000 0.990 129 S CB 1.417 64.599 63.200 -0.031 0.000 0.950 129 S HN 0.476 nan 8.310 nan 0.000 0.561 130 I N 2.200 122.747 120.570 -0.037 0.000 2.312 130 I HA 0.321 4.472 4.170 -0.031 0.000 0.290 130 I C -0.420 175.659 176.117 -0.063 0.000 1.008 130 I CA -0.725 60.557 61.300 -0.029 0.000 1.226 130 I CB 0.836 38.817 38.000 -0.031 0.000 1.371 130 I HN 0.446 nan 8.210 nan 0.000 0.468 131 V N 6.016 125.923 119.914 -0.012 0.000 2.432 131 V HA 0.605 4.706 4.120 -0.031 0.000 0.275 131 V C 0.539 176.653 176.094 0.033 0.000 1.043 131 V CA -0.551 61.746 62.300 -0.004 0.000 0.925 131 V CB 1.434 33.338 31.823 0.134 0.000 0.985 131 V HN 0.861 nan 8.190 nan 0.000 0.466 132 A N 6.885 129.716 122.820 0.018 0.000 2.409 132 A HA 0.786 5.088 4.320 -0.031 0.000 0.300 132 A C -0.741 176.907 177.584 0.106 0.000 1.273 132 A CA -0.344 51.722 52.037 0.047 0.000 0.774 132 A CB 0.251 19.256 19.000 0.008 0.000 1.144 132 A HN 0.758 nan 8.150 nan 0.000 0.472 133 I N 2.531 123.165 120.570 0.108 0.000 2.355 133 I HA 0.466 4.617 4.170 -0.031 0.000 0.288 133 I C 1.139 177.289 176.117 0.055 0.000 0.999 133 I CA -0.038 61.325 61.300 0.105 0.000 1.163 133 I CB 2.092 40.139 38.000 0.078 0.000 1.316 133 I HN 0.688 nan 8.210 nan 0.000 0.454 134 G N 3.697 112.529 108.800 0.054 0.000 3.146 134 G HA2 -0.023 3.919 3.960 -0.031 0.000 0.238 134 G HA3 -0.023 3.919 3.960 -0.031 0.000 0.238 134 G C 0.695 175.608 174.900 0.022 0.000 1.022 134 G CA 0.066 45.185 45.100 0.032 0.000 0.880 134 G HN 0.513 nan 8.290 nan 0.000 0.533 135 N N 0.367 119.084 118.700 0.029 0.000 2.804 135 N HA 0.232 4.954 4.740 -0.031 0.000 0.250 135 N C 0.545 176.063 175.510 0.014 0.000 1.024 135 N CA 0.648 53.714 53.050 0.027 0.000 0.995 135 N CB 0.470 38.986 38.487 0.048 0.000 1.690 135 N HN 0.063 nan 8.380 nan 0.000 0.515 136 A N 1.503 124.329 122.820 0.011 0.000 2.280 136 A HA 0.566 4.867 4.320 -0.031 0.000 0.320 136 A C -1.926 175.622 177.584 -0.060 0.000 1.366 136 A CA -1.248 50.785 52.037 -0.006 0.000 0.938 136 A CB 1.147 20.149 19.000 0.004 0.000 1.157 136 A HN 0.206 nan 8.150 nan 0.000 0.536 137 P HA -0.125 nan 4.420 nan 0.000 0.220 137 P C 1.656 178.848 177.300 -0.180 0.000 1.148 137 P CA 1.875 64.856 63.100 -0.197 0.000 0.803 137 P CB -0.004 31.608 31.700 -0.147 0.000 0.782 138 T N -2.945 111.623 114.554 0.023 0.000 2.929 138 T HA -0.052 4.279 4.350 -0.031 0.000 0.271 138 T C 1.866 176.546 174.700 -0.033 0.000 1.085 138 T CA 1.118 63.284 62.100 0.110 0.000 1.125 138 T CB -0.989 67.929 68.868 0.083 0.000 0.874 138 T HN 0.005 nan 8.240 nan 0.000 0.494 139 A N 1.395 124.144 122.820 -0.118 0.000 1.898 139 A HA 0.192 4.493 4.320 -0.031 0.000 0.216 139 A C 2.269 179.685 177.584 -0.280 0.000 1.181 139 A CA 1.219 53.137 52.037 -0.199 0.000 0.620 139 A CB -0.807 18.099 19.000 -0.156 0.000 0.819 139 A HN 0.430 nan 8.150 nan 0.000 0.442 140 L N -1.132 119.884 121.223 -0.346 0.000 2.056 140 L HA 0.026 4.347 4.340 -0.031 0.000 0.207 140 L C 2.220 178.517 176.870 -0.956 0.000 1.078 140 L CA 1.629 56.115 54.840 -0.590 0.000 0.749 140 L CB -0.984 40.739 42.059 -0.560 0.000 0.901 140 L HN 0.446 nan 8.230 nan 0.000 0.433 141 F N -0.462 119.166 119.950 -0.536 0.000 2.126 141 F HA -0.281 4.229 4.527 -0.029 0.000 0.299 141 F C 2.698 178.306 175.800 -0.319 0.000 1.096 141 F CA 1.262 59.027 58.000 -0.391 0.000 1.255 141 F CB -0.222 38.717 39.000 -0.102 0.000 0.997 141 F HN 0.111 nan 8.300 nan 0.000 0.479 142 R N 0.875 121.322 120.500 -0.088 0.000 2.115 142 R HA -0.136 4.185 4.340 -0.031 0.000 0.230 142 R C 1.909 178.135 176.300 -0.123 0.000 1.111 142 R CA 1.031 57.080 56.100 -0.085 0.000 0.976 142 R CB -0.868 29.356 30.300 -0.127 0.000 0.870 142 R HN 0.286 nan 8.270 nan 0.000 0.445 143 L N -0.147 120.929 121.223 -0.245 0.000 2.131 143 L HA -0.021 4.300 4.340 -0.031 0.000 0.210 143 L C 1.425 178.295 176.870 -0.000 0.000 1.092 143 L CA 1.671 56.414 54.840 -0.162 0.000 0.759 143 L CB -0.567 41.372 42.059 -0.200 0.000 0.903 143 L HN 0.124 nan 8.230 nan 0.000 0.435 144 F N 0.229 120.207 119.950 0.047 0.000 2.186 144 F HA -0.091 4.416 4.527 -0.033 0.000 0.299 144 F C 2.451 178.274 175.800 0.039 0.000 1.090 144 F CA 1.103 59.133 58.000 0.051 0.000 1.307 144 F CB -1.009 38.038 39.000 0.079 0.000 1.019 144 F HN 0.223 nan 8.300 nan 0.000 0.489 145 E N 0.230 120.550 120.200 0.201 0.000 2.072 145 E HA -0.154 4.178 4.350 -0.031 0.000 0.191 145 E C 2.327 178.971 176.600 0.075 0.000 0.985 145 E CA 0.958 57.425 56.400 0.111 0.000 0.801 145 E CB -0.328 29.410 29.700 0.062 0.000 0.750 145 E HN 0.354 nan 8.360 nan 0.000 0.452 146 L N 0.565 121.823 121.223 0.059 0.000 2.093 146 L HA -0.159 4.162 4.340 -0.031 0.000 0.208 146 L C 2.403 179.314 176.870 0.068 0.000 1.085 146 L CA 0.742 55.608 54.840 0.044 0.000 0.755 146 L CB -0.272 41.800 42.059 0.021 0.000 0.904 146 L HN 0.170 nan 8.230 nan 0.000 0.435 147 L N -0.534 120.749 121.223 0.101 0.000 2.027 147 L HA -0.212 4.110 4.340 -0.031 0.000 0.206 147 L C 2.166 179.085 176.870 0.082 0.000 1.074 147 L CA 1.076 55.979 54.840 0.105 0.000 0.745 147 L CB -0.572 41.575 42.059 0.146 0.000 0.898 147 L HN 0.240 nan 8.230 nan 0.000 0.433 148 D N 0.231 120.683 120.400 0.086 0.000 2.218 148 D HA -0.138 4.484 4.640 -0.031 0.000 0.204 148 D C 1.986 178.312 176.300 0.044 0.000 0.976 148 D CA 1.340 55.376 54.000 0.060 0.000 0.853 148 D CB 0.057 40.893 40.800 0.060 0.000 0.939 148 D HN 0.314 nan 8.370 nan 0.000 0.481 149 A N -0.520 122.327 122.820 0.045 0.000 2.238 149 A HA 0.423 4.725 4.320 -0.031 0.000 0.208 149 A C 1.589 179.192 177.584 0.032 0.000 1.177 149 A CA 0.937 52.993 52.037 0.032 0.000 0.804 149 A CB -0.042 18.975 19.000 0.028 0.000 0.823 149 A HN 0.227 nan 8.150 nan 0.000 0.482 150 G N -1.627 107.197 108.800 0.040 0.000 2.164 150 G HA2 0.180 4.122 3.960 -0.031 0.000 0.212 150 G HA3 0.180 4.122 3.960 -0.031 0.000 0.212 150 G C 0.320 175.245 174.900 0.041 0.000 1.031 150 G CA 0.125 45.248 45.100 0.038 0.000 0.730 150 G HN 1.476 nan 8.290 nan 0.000 0.501 151 A N 0.244 123.094 122.820 0.050 0.000 2.466 151 A HA 0.654 4.956 4.320 -0.031 0.000 0.238 151 A C -1.041 176.579 177.584 0.061 0.000 1.074 151 A CA -0.380 51.691 52.037 0.057 0.000 0.774 151 A CB 0.033 19.075 19.000 0.071 0.000 1.015 151 A HN 0.261 nan 8.150 nan 0.000 0.498 152 P HA 0.136 nan 4.420 nan 0.000 0.269 152 P C -0.637 176.706 177.300 0.072 0.000 1.209 152 P CA 0.086 63.219 63.100 0.056 0.000 0.776 152 P CB 0.385 32.113 31.700 0.048 0.000 0.876 153 K N 3.916 124.356 120.400 0.066 0.000 2.234 153 K HA 0.334 4.635 4.320 -0.031 0.000 0.282 153 K C -2.230 174.416 176.600 0.076 0.000 1.039 153 K CA -1.716 54.618 56.287 0.078 0.000 0.928 153 K CB 0.143 32.685 32.500 0.071 0.000 1.039 153 K HN 0.339 nan 8.250 nan 0.000 0.470 154 P HA -0.066 nan 4.420 nan 0.000 0.271 154 P C 0.034 177.373 177.300 0.066 0.000 1.238 154 P CA 0.084 63.230 63.100 0.077 0.000 0.794 154 P CB 0.577 32.334 31.700 0.095 0.000 0.959 155 A N 0.730 123.580 122.820 0.049 0.000 1.975 155 A HA 0.158 4.459 4.320 -0.031 0.000 0.215 155 A C 0.547 178.161 177.584 0.050 0.000 1.170 155 A CA 1.314 53.375 52.037 0.041 0.000 0.656 155 A CB -0.527 18.487 19.000 0.024 0.000 0.821 155 A HN 0.497 nan 8.150 nan 0.000 0.449 156 L N -1.310 119.948 121.223 0.058 0.000 2.592 156 L HA 0.550 4.871 4.340 -0.031 0.000 0.258 156 L C -1.837 175.088 176.870 0.092 0.000 0.926 156 L CA -0.305 54.578 54.840 0.072 0.000 0.885 156 L CB 1.590 43.674 42.059 0.043 0.000 1.380 156 L HN 0.140 nan 8.230 nan 0.000 0.415 157 I N 5.704 126.356 120.570 0.136 0.000 2.330 157 I HA 0.428 4.579 4.170 -0.031 0.000 0.289 157 I C -0.523 175.686 176.117 0.152 0.000 1.001 157 I CA -0.372 61.018 61.300 0.149 0.000 1.193 157 I CB 1.495 39.605 38.000 0.185 0.000 1.345 157 I HN 0.468 nan 8.210 nan 0.000 0.461 158 I N 5.895 126.532 120.570 0.111 0.000 2.291 158 I HA 0.321 4.473 4.170 -0.031 0.000 0.290 158 I C 0.683 176.858 176.117 0.096 0.000 1.050 158 I CA -0.027 61.334 61.300 0.101 0.000 1.245 158 I CB 1.068 39.108 38.000 0.066 0.000 1.405 158 I HN 0.653 nan 8.210 nan 0.000 0.478 159 G N 6.986 115.851 108.800 0.108 0.000 2.603 159 G HA2 0.600 4.542 3.960 -0.031 0.000 0.324 159 G HA3 0.600 4.542 3.960 -0.031 0.000 0.324 159 G C -0.087 174.842 174.900 0.049 0.000 1.178 159 G CA -0.383 44.759 45.100 0.069 0.000 1.023 159 G HN 0.610 nan 8.290 nan 0.000 0.482 160 M N 3.430 123.047 119.600 0.028 0.000 3.181 160 M HA 0.196 4.657 4.480 -0.031 0.000 0.422 160 M C -2.603 173.694 176.300 -0.005 0.000 1.481 160 M CA -1.225 54.085 55.300 0.017 0.000 0.783 160 M CB 1.892 34.509 32.600 0.029 0.000 1.437 160 M HN 0.263 nan 8.290 nan 0.000 0.505 161 P HA 0.118 nan 4.420 nan 0.000 0.272 161 P C -0.411 176.861 177.300 -0.046 0.000 1.223 161 P CA 0.052 63.131 63.100 -0.035 0.000 0.784 161 P CB 1.864 33.525 31.700 -0.065 0.000 0.923 162 V N 1.368 121.258 119.914 -0.041 0.000 2.881 162 V HA 0.854 4.955 4.120 -0.031 0.000 0.316 162 V C 0.307 176.355 176.094 -0.077 0.000 1.070 162 V CA 0.688 62.949 62.300 -0.065 0.000 0.976 162 V CB 1.023 32.821 31.823 -0.042 0.000 1.038 162 V HN 1.090 nan 8.190 nan 0.000 0.446 163 G N 3.893 112.587 108.800 -0.176 0.000 2.316 163 G HA2 -0.066 3.875 3.960 -0.031 0.000 0.349 163 G HA3 -0.066 3.875 3.960 -0.031 0.000 0.349 163 G C -0.639 174.043 174.900 -0.362 0.000 1.274 163 G CA 0.049 45.034 45.100 -0.192 0.000 1.018 163 G HN 0.719 nan 8.290 nan 0.000 0.486 164 F N -0.434 119.531 119.950 0.024 0.000 2.706 164 F HA 0.464 4.973 4.527 -0.029 0.000 0.308 164 F C 0.932 176.754 175.800 0.036 0.000 1.095 164 F CA 0.017 58.033 58.000 0.026 0.000 1.244 164 F CB 1.497 40.509 39.000 0.021 0.000 1.063 164 F HN 0.287 nan 8.300 nan 0.000 0.582 165 V N 0.159 120.177 119.914 0.174 0.000 2.398 165 V HA 0.573 4.674 4.120 -0.031 0.000 0.282 165 V C 0.640 176.816 176.094 0.137 0.000 1.014 165 V CA -0.307 62.079 62.300 0.143 0.000 0.838 165 V CB 0.653 32.556 31.823 0.132 0.000 1.018 165 V HN 0.399 nan 8.190 nan 0.000 0.432 166 G N 4.044 112.941 108.800 0.161 0.000 2.234 166 G HA2 -0.269 3.672 3.960 -0.031 0.000 0.260 166 G HA3 -0.269 3.672 3.960 -0.031 0.000 0.260 166 G C 1.061 176.011 174.900 0.083 0.000 0.987 166 G CA 0.729 45.983 45.100 0.257 0.000 0.625 166 G HN 1.229 nan 8.290 nan 0.000 0.532 167 A N 0.715 123.542 122.820 0.013 0.000 1.845 167 A HA 0.406 4.708 4.320 -0.031 0.000 0.215 167 A C 2.901 180.447 177.584 -0.064 0.000 1.195 167 A CA 3.176 55.174 52.037 -0.065 0.000 0.616 167 A CB -1.112 17.843 19.000 -0.075 0.000 0.832 167 A HN 1.808 nan 8.150 nan 0.000 0.443 168 A N -0.281 122.518 122.820 -0.035 0.000 1.883 168 A HA -0.186 4.115 4.320 -0.031 0.000 0.217 168 A C 1.896 179.487 177.584 0.011 0.000 1.186 168 A CA 2.114 54.140 52.037 -0.019 0.000 0.624 168 A CB -0.586 18.407 19.000 -0.013 0.000 0.822 168 A HN 0.549 nan 8.150 nan 0.000 0.444 169 E N 0.322 120.559 120.200 0.062 0.000 2.072 169 E HA -0.126 4.206 4.350 -0.031 0.000 0.191 169 E C 2.417 179.091 176.600 0.123 0.000 0.985 169 E CA 1.592 58.075 56.400 0.138 0.000 0.801 169 E CB -0.283 29.579 29.700 0.270 0.000 0.750 169 E HN 0.789 nan 8.360 nan 0.000 0.452 170 S N 0.586 116.242 115.700 -0.074 0.000 2.402 170 S HA -0.119 4.332 4.470 -0.031 0.000 0.229 170 S C 1.761 176.317 174.600 -0.074 0.000 1.021 170 S CA 0.869 58.827 58.200 -0.403 0.000 0.974 170 S CB -0.101 62.448 63.200 -1.084 0.000 0.800 170 S HN 0.087 nan 8.310 nan 0.000 0.484 171 K N 0.883 121.244 120.400 -0.065 0.000 2.116 171 K HA 0.011 4.312 4.320 -0.031 0.000 0.203 171 K C 1.614 178.205 176.600 -0.015 0.000 1.052 171 K CA 1.263 57.540 56.287 -0.017 0.000 0.952 171 K CB -0.191 32.297 32.500 -0.019 0.000 0.729 171 K HN 0.305 nan 8.250 nan 0.000 0.446 172 D N 0.877 121.271 120.400 -0.011 0.000 2.117 172 D HA -0.153 4.468 4.640 -0.031 0.000 0.198 172 D C 1.848 178.106 176.300 -0.069 0.000 0.982 172 D CA 1.051 55.032 54.000 -0.031 0.000 0.828 172 D CB -0.009 40.787 40.800 -0.007 0.000 0.967 172 D HN 0.133 nan 8.370 nan 0.000 0.464 173 E N 0.869 121.051 120.200 -0.029 0.000 2.085 173 E HA -0.167 4.165 4.350 -0.031 0.000 0.194 173 E C 1.998 178.407 176.600 -0.318 0.000 0.994 173 E CA 0.619 56.935 56.400 -0.140 0.000 0.801 173 E CB -0.530 29.140 29.700 -0.049 0.000 0.743 173 E HN 0.194 nan 8.360 nan 0.000 0.453 174 L N 0.365 121.500 121.223 -0.147 0.000 2.042 174 L HA -0.085 4.236 4.340 -0.031 0.000 0.210 174 L C 2.251 178.814 176.870 -0.511 0.000 1.076 174 L CA 2.494 57.226 54.840 -0.179 0.000 0.749 174 L CB -1.113 40.989 42.059 0.072 0.000 0.893 174 L HN 0.198 nan 8.230 nan 0.000 0.432 175 A N -0.771 121.723 122.820 -0.544 0.000 1.930 175 A HA -0.012 4.289 4.320 -0.031 0.000 0.217 175 A C 2.381 179.715 177.584 -0.417 0.000 1.175 175 A CA 1.641 53.217 52.037 -0.770 0.000 0.627 175 A CB -1.001 17.821 19.000 -0.296 0.000 0.815 175 A HN 0.585 nan 8.150 nan 0.000 0.443 176 A N -1.315 121.341 122.820 -0.274 0.000 1.975 176 A HA 0.113 4.415 4.320 -0.031 0.000 0.215 176 A C 0.944 178.423 177.584 -0.175 0.000 1.170 176 A CA 1.258 53.193 52.037 -0.171 0.000 0.656 176 A CB -0.081 18.838 19.000 -0.136 0.000 0.821 176 A HN 0.456 nan 8.150 nan 0.000 0.449 177 N N -0.857 117.691 118.700 -0.253 0.000 2.701 177 N HA 0.083 4.804 4.740 -0.031 0.000 0.258 177 N C -0.019 175.339 175.510 -0.253 0.000 1.262 177 N CA 0.504 53.423 53.050 -0.220 0.000 0.780 177 N CB 0.965 39.322 38.487 -0.217 0.000 1.380 177 N HN 0.052 nan 8.380 nan 0.000 0.548 178 S N 1.805 117.415 115.700 -0.150 0.000 2.605 178 S HA 0.148 4.599 4.470 -0.031 0.000 0.217 178 S C 0.639 175.262 174.600 0.038 0.000 0.958 178 S CA -0.112 58.059 58.200 -0.049 0.000 0.919 178 S CB -0.018 63.209 63.200 0.045 0.000 0.780 178 S HN 0.515 nan 8.310 nan 0.000 0.507 179 R N 0.305 120.805 120.500 0.000 0.000 3.641 179 R HA -0.155 4.166 4.340 -0.031 0.000 0.286 179 R C 1.153 177.486 176.300 0.056 0.000 1.153 179 R CA 0.907 57.025 56.100 0.030 0.000 0.775 179 R CB -2.245 28.092 30.300 0.063 0.000 1.215 179 R HN 1.234 nan 8.270 nan 0.000 0.474 180 G N -2.704 106.133 108.800 0.061 0.000 2.175 180 G HA2 -0.293 3.649 3.960 -0.031 0.000 0.244 180 G HA3 -0.293 3.649 3.960 -0.031 0.000 0.244 180 G C 0.110 175.066 174.900 0.092 0.000 0.982 180 G CA -0.120 45.022 45.100 0.069 0.000 0.641 180 G HN 0.365 nan 8.290 nan 0.000 0.527 181 V N 1.964 121.950 119.914 0.119 0.000 2.439 181 V HA 0.504 4.605 4.120 -0.031 0.000 0.282 181 V C -1.560 174.651 176.094 0.196 0.000 1.039 181 V CA -1.722 60.662 62.300 0.139 0.000 0.913 181 V CB 1.607 33.517 31.823 0.146 0.000 0.983 181 V HN 0.086 nan 8.190 nan 0.000 0.460 182 P HA 0.213 nan 4.420 nan 0.000 0.269 182 P C -1.367 176.058 177.300 0.208 0.000 1.209 182 P CA 0.256 63.434 63.100 0.129 0.000 0.776 182 P CB 0.165 31.896 31.700 0.052 0.000 0.876 183 Y N -0.634 119.722 120.300 0.093 0.000 2.562 183 Y HA 0.776 5.311 4.550 -0.026 0.000 0.345 183 Y C -1.657 174.322 175.900 0.131 0.000 1.045 183 Y CA -1.523 56.638 58.100 0.101 0.000 1.028 183 Y CB 0.868 39.386 38.460 0.097 0.000 1.297 183 Y HN 0.071 nan 8.280 nan 0.000 0.463 184 V N 4.452 124.493 119.914 0.211 0.000 2.638 184 V HA 0.656 4.757 4.120 -0.031 0.000 0.306 184 V C -0.275 175.968 176.094 0.248 0.000 1.052 184 V CA -0.744 61.676 62.300 0.200 0.000 0.885 184 V CB 1.553 33.440 31.823 0.107 0.000 0.999 184 V HN 0.918 nan 8.190 nan 0.000 0.424 185 I N 1.367 122.093 120.570 0.260 0.000 3.042 185 I HA 0.839 4.990 4.170 -0.031 0.000 0.310 185 I C -1.172 175.023 176.117 0.131 0.000 1.117 185 I CA -1.208 60.197 61.300 0.175 0.000 1.003 185 I CB 2.547 40.644 38.000 0.161 0.000 1.228 185 I HN 0.243 nan 8.210 nan 0.000 0.443 186 V N 3.492 123.454 119.914 0.081 0.000 2.334 186 V HA 0.448 4.550 4.120 -0.031 0.000 0.281 186 V C 0.334 176.447 176.094 0.031 0.000 1.016 186 V CA -0.530 61.804 62.300 0.056 0.000 0.832 186 V CB 1.014 32.858 31.823 0.034 0.000 0.999 186 V HN 0.679 nan 8.190 nan 0.000 0.439 187 R N 2.951 123.469 120.500 0.030 0.000 2.694 187 R HA 0.576 4.897 4.340 -0.031 0.000 0.268 187 R C 0.962 177.256 176.300 -0.010 0.000 1.061 187 R CA 0.733 56.839 56.100 0.010 0.000 1.133 187 R CB 0.551 30.857 30.300 0.010 0.000 1.020 187 R HN 1.076 nan 8.270 nan 0.000 0.475 188 G N 0.855 109.641 108.800 -0.024 0.000 2.482 188 G HA2 -0.271 3.670 3.960 -0.031 0.000 0.214 188 G HA3 -0.271 3.670 3.960 -0.031 0.000 0.214 188 G C 0.174 175.024 174.900 -0.083 0.000 1.271 188 G CA -0.189 44.884 45.100 -0.045 0.000 0.944 188 G HN 0.616 nan 8.290 nan 0.000 0.568 189 R N 0.291 120.713 120.500 -0.131 0.000 2.254 189 R HA 0.180 4.501 4.340 -0.031 0.000 0.195 189 R C 1.577 177.756 176.300 -0.202 0.000 0.957 189 R CA 0.253 56.210 56.100 -0.238 0.000 1.024 189 R CB 0.099 30.148 30.300 -0.417 0.000 0.952 189 R HN 0.440 nan 8.270 nan 0.000 0.484 190 R N 0.047 120.474 120.500 -0.122 0.000 2.649 190 R HA 0.381 4.702 4.340 -0.031 0.000 0.270 190 R C 0.449 176.715 176.300 -0.057 0.000 1.105 190 R CA 0.472 56.523 56.100 -0.082 0.000 1.193 190 R CB 0.760 31.031 30.300 -0.048 0.000 1.120 190 R HN 0.217 nan 8.270 nan 0.000 0.561 191 G N -1.365 107.413 108.800 -0.038 0.000 2.347 191 G HA2 0.362 4.303 3.960 -0.031 0.000 0.224 191 G HA3 0.362 4.303 3.960 -0.031 0.000 0.224 191 G C -0.528 174.364 174.900 -0.013 0.000 1.318 191 G CA -0.192 44.896 45.100 -0.019 0.000 1.016 191 G HN 1.031 nan 8.290 nan 0.000 0.469 192 G N -2.049 106.748 108.800 -0.005 0.000 2.384 192 G HA2 0.391 4.332 3.960 -0.031 0.000 0.668 192 G HA3 0.391 4.332 3.960 -0.031 0.000 0.668 192 G C 0.888 175.793 174.900 0.008 0.000 1.280 192 G CA 0.572 45.673 45.100 0.001 0.000 0.992 192 G HN 1.756 nan 8.290 nan 0.000 0.512 193 S N -0.073 115.631 115.700 0.007 0.000 2.383 193 S HA 0.068 4.519 4.470 -0.031 0.000 0.227 193 S C 2.819 177.423 174.600 0.007 0.000 1.026 193 S CA 2.344 60.547 58.200 0.005 0.000 0.981 193 S CB -0.448 62.750 63.200 -0.004 0.000 0.818 193 S HN 1.657 nan 8.310 nan 0.000 0.472 194 A N 1.568 124.392 122.820 0.006 0.000 1.898 194 A HA -0.015 4.286 4.320 -0.031 0.000 0.216 194 A C 2.149 179.746 177.584 0.022 0.000 1.181 194 A CA 1.320 53.364 52.037 0.012 0.000 0.620 194 A CB -0.570 18.433 19.000 0.004 0.000 0.819 194 A HN 0.447 nan 8.150 nan 0.000 0.442 195 M N -0.876 118.735 119.600 0.018 0.000 2.175 195 M HA -0.113 4.348 4.480 -0.031 0.000 0.264 195 M C 2.193 178.511 176.300 0.031 0.000 1.063 195 M CA 1.871 57.186 55.300 0.025 0.000 1.119 195 M CB -0.546 32.065 32.600 0.019 0.000 1.377 195 M HN 0.452 nan 8.290 nan 0.000 0.415 196 T N 0.668 115.237 114.554 0.026 0.000 2.770 196 T HA -0.031 4.301 4.350 -0.031 0.000 0.263 196 T C 1.877 176.591 174.700 0.025 0.000 1.039 196 T CA 1.446 63.562 62.100 0.028 0.000 1.142 196 T CB -0.290 68.594 68.868 0.027 0.000 0.868 196 T HN 0.470 nan 8.240 nan 0.000 0.435 197 A N 1.382 124.215 122.820 0.021 0.000 1.972 197 A HA 0.201 4.502 4.320 -0.031 0.000 0.219 197 A C 2.589 180.192 177.584 0.032 0.000 1.169 197 A CA 1.684 53.732 52.037 0.018 0.000 0.635 197 A CB -0.943 18.065 19.000 0.013 0.000 0.810 197 A HN 0.497 nan 8.150 nan 0.000 0.446 198 A N -0.132 122.715 122.820 0.045 0.000 1.930 198 A HA 0.202 4.504 4.320 -0.031 0.000 0.217 198 A C 2.470 180.085 177.584 0.051 0.000 1.175 198 A CA 1.868 53.945 52.037 0.066 0.000 0.627 198 A CB -0.888 18.161 19.000 0.081 0.000 0.815 198 A HN 0.978 nan 8.150 nan 0.000 0.443 199 A N -0.478 122.365 122.820 0.037 0.000 1.898 199 A HA 0.018 4.319 4.320 -0.031 0.000 0.216 199 A C 2.227 179.819 177.584 0.014 0.000 1.181 199 A CA 1.775 53.827 52.037 0.026 0.000 0.620 199 A CB -0.902 18.114 19.000 0.028 0.000 0.819 199 A HN 0.372 nan 8.150 nan 0.000 0.442 200 V N 0.999 120.921 119.914 0.013 0.000 2.295 200 V HA -0.253 3.848 4.120 -0.031 0.000 0.246 200 V C 2.280 178.375 176.094 0.002 0.000 1.049 200 V CA 2.094 64.395 62.300 0.002 0.000 1.024 200 V CB -1.021 30.799 31.823 -0.004 0.000 0.648 200 V HN 0.534 nan 8.190 nan 0.000 0.447 201 N N 0.584 119.292 118.700 0.013 0.000 2.149 201 N HA -0.143 4.578 4.740 -0.031 0.000 0.188 201 N C 1.846 177.361 175.510 0.009 0.000 1.019 201 N CA 1.671 54.731 53.050 0.017 0.000 0.857 201 N CB -0.466 38.045 38.487 0.041 0.000 0.997 201 N HN 0.518 nan 8.380 nan 0.000 0.426 202 A N 0.771 123.597 122.820 0.010 0.000 1.930 202 A HA -0.017 4.284 4.320 -0.031 0.000 0.217 202 A C 2.238 179.808 177.584 -0.024 0.000 1.175 202 A CA 0.861 52.894 52.037 -0.007 0.000 0.627 202 A CB -0.492 18.508 19.000 -0.000 0.000 0.815 202 A HN 0.236 nan 8.150 nan 0.000 0.443 203 L N -1.289 119.922 121.223 -0.020 0.000 2.418 203 L HA 0.044 4.366 4.340 -0.031 0.000 0.218 203 L C 2.739 179.593 176.870 -0.026 0.000 1.125 203 L CA 0.587 55.411 54.840 -0.027 0.000 0.835 203 L CB -0.267 41.778 42.059 -0.024 0.000 0.953 203 L HN 0.409 nan 8.230 nan 0.000 0.454 204 A N -1.299 121.508 122.820 -0.022 0.000 2.021 204 A HA 0.054 4.356 4.320 -0.031 0.000 0.216 204 A C 1.360 178.929 177.584 -0.025 0.000 1.163 204 A CA 0.929 52.953 52.037 -0.022 0.000 0.676 204 A CB 0.086 19.076 19.000 -0.018 0.000 0.818 204 A HN 0.322 nan 8.150 nan 0.000 0.453 205 S N 0.000 115.683 115.700 -0.029 0.000 2.498 205 S HA 0.000 4.451 4.470 -0.031 0.000 0.327 205 S CA 0.000 58.180 58.200 -0.034 0.000 1.107 205 S CB 0.000 63.181 63.200 -0.031 0.000 0.593 205 S HN 0.000 nan 8.310 nan 0.000 0.517