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 2waq_1_D DATA FIRST_RESID 2 DATA SEQUENCE SINLLHKDDK RIDLVFEGYP LEFVNAIRRA AMLYVPVMSI DDVYFIENNS DATA SEQUENCE PLYDEILAHR LALIPFTSEE ALDTYRWPEE cIDcXXXcEK cYTKIYIEAE DATA SEQUENCE ALNEPKMLYS KDIKSEDPSI VPISGDIPIV LLGANQKISL EARLRLGYGK DATA SEQUENCE EHAKFIPVSL AIVRYYPKVE ILGNcEKGAT VCPEGVFELK DGKLSVKNEL DATA SEQUENCE ACTLCEECLR YcNGLIRISS VEDKYILELE SVGSLKPERI LLEAGKSIIR DATA SEQUENCE KIEELEKKLV EVI 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.609 174.600 0.015 0.000 1.055 2 S CA 0.000 58.253 58.200 0.088 0.000 1.107 2 S CB 0.000 63.210 63.200 0.017 0.000 0.593 3 I N 3.314 123.831 120.570 -0.090 0.000 2.537 3 I HA 0.406 4.577 4.170 0.003 0.000 0.276 3 I C -0.577 175.424 176.117 -0.194 0.000 1.063 3 I CA -0.443 60.677 61.300 -0.300 0.000 1.144 3 I CB 0.931 38.649 38.000 -0.469 0.000 1.252 3 I HN 0.398 nan 8.210 nan 0.000 0.480 4 N N 5.412 124.020 118.700 -0.153 0.000 2.292 4 N HA 0.612 5.354 4.740 0.003 0.000 0.303 4 N C -0.353 175.117 175.510 -0.067 0.000 1.140 4 N CA -0.698 52.300 53.050 -0.087 0.000 0.788 4 N CB 2.670 41.126 38.487 -0.051 0.000 1.361 4 N HN 0.274 nan 8.380 nan 0.000 0.489 5 L N 0.743 121.944 121.223 -0.036 0.000 2.474 5 L HA 0.112 4.454 4.340 0.003 0.000 0.259 5 L C 1.222 178.108 176.870 0.027 0.000 1.232 5 L CA 0.076 54.912 54.840 -0.006 0.000 0.821 5 L CB 0.234 42.291 42.059 -0.004 0.000 1.108 5 L HN 0.478 nan 8.230 nan 0.000 0.495 6 L N -1.181 120.079 121.223 0.062 0.000 2.860 6 L HA 0.292 4.634 4.340 0.003 0.000 0.251 6 L C -0.329 176.630 176.870 0.148 0.000 1.041 6 L CA 0.423 55.323 54.840 0.099 0.000 0.985 6 L CB 0.627 42.759 42.059 0.121 0.000 1.656 6 L HN 0.586 nan 8.230 nan 0.000 0.526 7 H N 1.023 120.108 119.070 0.025 0.000 3.289 7 H HA 0.322 4.880 4.556 0.003 0.000 0.330 7 H C -1.679 173.660 175.328 0.018 0.000 1.187 7 H CA -0.316 55.744 56.048 0.021 0.000 1.601 7 H CB 1.117 30.892 29.762 0.023 0.000 1.997 7 H HN 0.059 nan 8.280 nan 0.000 0.489 8 K N 4.666 125.009 120.400 -0.096 0.000 2.483 8 K HA 0.292 4.613 4.320 0.003 0.000 0.256 8 K C -1.075 175.483 176.600 -0.070 0.000 0.961 8 K CA -0.421 55.852 56.287 -0.024 0.000 0.873 8 K CB 1.189 33.680 32.500 -0.014 0.000 1.107 8 K HN 0.688 nan 8.250 nan 0.000 0.432 9 D N 0.950 121.352 120.400 0.003 0.000 2.831 9 D HA 0.124 4.765 4.640 0.003 0.000 0.240 9 D C 0.472 176.786 176.300 0.024 0.000 1.183 9 D CA -0.455 53.546 54.000 0.002 0.000 1.079 9 D CB 0.202 41.016 40.800 0.022 0.000 1.262 9 D HN 0.277 nan 8.370 nan 0.000 0.634 10 D N -1.518 118.897 120.400 0.025 0.000 2.183 10 D HA -0.001 4.641 4.640 0.003 0.000 0.203 10 D C 1.040 177.357 176.300 0.029 0.000 0.969 10 D CA 1.297 55.311 54.000 0.023 0.000 0.842 10 D CB 0.267 41.077 40.800 0.017 0.000 0.957 10 D HN 0.339 nan 8.370 nan 0.000 0.484 11 K N -1.638 118.785 120.400 0.038 0.000 2.548 11 K HA 0.202 4.523 4.320 0.003 0.000 0.209 11 K C 0.462 177.089 176.600 0.045 0.000 1.420 11 K CA -0.323 55.986 56.287 0.035 0.000 0.985 11 K CB 1.496 34.010 32.500 0.024 0.000 1.249 11 K HN -0.189 nan 8.250 nan 0.000 0.557 12 R N 1.950 122.489 120.500 0.065 0.000 2.294 12 R HA 0.333 4.675 4.340 0.003 0.000 0.319 12 R C -1.312 175.059 176.300 0.118 0.000 0.984 12 R CA -0.249 55.897 56.100 0.077 0.000 0.861 12 R CB 0.758 31.099 30.300 0.068 0.000 1.104 12 R HN -0.007 nan 8.270 nan 0.000 0.451 13 I N 3.644 124.271 120.570 0.095 0.000 2.545 13 I HA 0.342 4.514 4.170 0.003 0.000 0.292 13 I C -1.444 174.733 176.117 0.101 0.000 1.040 13 I CA -0.672 60.690 61.300 0.104 0.000 1.068 13 I CB 2.200 40.243 38.000 0.072 0.000 1.251 13 I HN 0.705 nan 8.210 nan 0.000 0.424 14 D N 7.109 127.582 120.400 0.121 0.000 2.362 14 D HA 0.662 5.303 4.640 0.003 0.000 0.247 14 D C -0.739 175.621 176.300 0.100 0.000 1.050 14 D CA -0.089 53.979 54.000 0.114 0.000 0.839 14 D CB 2.410 43.285 40.800 0.126 0.000 1.283 14 D HN 0.306 nan 8.370 nan 0.000 0.477 15 L N 1.027 122.319 121.223 0.115 0.000 2.333 15 L HA 0.680 5.021 4.340 0.003 0.000 0.263 15 L C -0.939 176.005 176.870 0.122 0.000 1.014 15 L CA -1.169 53.710 54.840 0.066 0.000 0.820 15 L CB 2.292 44.366 42.059 0.024 0.000 1.352 15 L HN 0.046 nan 8.230 nan 0.000 0.421 16 V N 1.382 121.304 119.914 0.014 0.000 2.487 16 V HA 0.447 4.568 4.120 0.003 0.000 0.298 16 V C -0.874 175.196 176.094 -0.041 0.000 1.028 16 V CA -0.495 61.860 62.300 0.092 0.000 0.860 16 V CB 1.662 33.523 31.823 0.063 0.000 0.991 16 V HN 0.351 nan 8.190 nan 0.000 0.427 17 F N 2.640 122.659 119.950 0.115 0.000 2.436 17 F HA 0.628 5.157 4.527 0.002 0.000 0.340 17 F C 0.324 176.187 175.800 0.106 0.000 1.113 17 F CA -0.361 57.731 58.000 0.153 0.000 1.022 17 F CB 1.676 40.833 39.000 0.262 0.000 1.128 17 F HN 0.511 nan 8.300 nan 0.000 0.466 18 E N 1.356 121.727 120.200 0.286 0.000 2.263 18 E HA 0.498 4.850 4.350 0.003 0.000 0.268 18 E C 0.413 177.126 176.600 0.188 0.000 0.884 18 E CA 0.071 56.556 56.400 0.141 0.000 0.766 18 E CB 1.575 31.274 29.700 -0.001 0.000 1.196 18 E HN 0.769 nan 8.360 nan 0.000 0.416 19 G N 3.260 112.117 108.800 0.096 0.000 2.358 19 G HA2 -0.313 3.649 3.960 0.003 0.000 0.224 19 G HA3 -0.313 3.649 3.960 0.003 0.000 0.224 19 G C -0.427 174.467 174.900 -0.011 0.000 1.073 19 G CA 0.135 45.226 45.100 -0.014 0.000 0.635 19 G HN 0.515 nan 8.290 nan 0.000 0.509 20 Y N 4.093 124.501 120.300 0.179 0.000 2.465 20 Y HA 0.425 4.976 4.550 0.003 0.000 0.331 20 Y C -1.227 174.833 175.900 0.267 0.000 1.102 20 Y CA -1.242 56.987 58.100 0.216 0.000 1.358 20 Y CB 0.618 39.316 38.460 0.396 0.000 1.213 20 Y HN 0.128 nan 8.280 nan 0.000 0.525 21 P HA -0.076 nan 4.420 nan 0.000 0.270 21 P C 0.685 178.113 177.300 0.214 0.000 1.223 21 P CA -0.286 62.967 63.100 0.254 0.000 0.785 21 P CB 1.206 32.995 31.700 0.148 0.000 0.923 22 L N 2.035 123.298 121.223 0.067 0.000 2.079 22 L HA -0.181 4.160 4.340 0.003 0.000 0.210 22 L C 2.125 178.887 176.870 -0.181 0.000 1.081 22 L CA 1.964 56.600 54.840 -0.340 0.000 0.752 22 L CB -1.329 40.519 42.059 -0.352 0.000 0.896 22 L HN 0.473 nan 8.230 nan 0.000 0.433 23 E N -1.554 118.628 120.200 -0.029 0.000 2.418 23 E HA -0.241 4.111 4.350 0.003 0.000 0.197 23 E C 1.927 178.556 176.600 0.048 0.000 1.026 23 E CA 0.956 57.355 56.400 -0.001 0.000 0.862 23 E CB -0.714 29.005 29.700 0.033 0.000 0.799 23 E HN 0.570 nan 8.360 nan 0.000 0.518 24 F N 1.268 121.186 119.950 -0.054 0.000 2.383 24 F HA 0.046 4.575 4.527 0.003 0.000 0.287 24 F C 2.057 177.772 175.800 -0.141 0.000 1.069 24 F CA 0.447 58.426 58.000 -0.034 0.000 1.402 24 F CB 0.008 39.050 39.000 0.070 0.000 1.116 24 F HN -0.171 nan 8.300 nan 0.000 0.549 25 V N 1.089 120.878 119.914 -0.209 0.000 2.332 25 V HA -0.347 3.775 4.120 0.003 0.000 0.248 25 V C 2.099 177.910 176.094 -0.472 0.000 1.055 25 V CA 2.306 64.251 62.300 -0.592 0.000 1.038 25 V CB -1.100 30.328 31.823 -0.659 0.000 0.651 25 V HN 0.434 nan 8.190 nan 0.000 0.450 26 N N 0.521 119.024 118.700 -0.328 0.000 2.188 26 N HA -0.080 4.662 4.740 0.003 0.000 0.184 26 N C 1.671 177.047 175.510 -0.224 0.000 1.018 26 N CA 1.311 54.219 53.050 -0.237 0.000 0.858 26 N CB -0.318 38.065 38.487 -0.173 0.000 0.989 26 N HN 0.411 nan 8.380 nan 0.000 0.426 27 A N 0.019 122.682 122.820 -0.262 0.000 2.125 27 A HA -0.037 4.284 4.320 0.003 0.000 0.219 27 A C 1.833 179.247 177.584 -0.284 0.000 1.156 27 A CA 0.760 52.657 52.037 -0.233 0.000 0.671 27 A CB -0.441 18.428 19.000 -0.218 0.000 0.794 27 A HN 0.310 nan 8.150 nan 0.000 0.459 28 I N -1.015 119.316 120.570 -0.399 0.000 2.429 28 I HA -0.040 4.132 4.170 0.003 0.000 0.247 28 I C 2.414 178.438 176.117 -0.155 0.000 1.099 28 I CA 0.955 62.085 61.300 -0.283 0.000 1.422 28 I CB -1.106 36.701 38.000 -0.322 0.000 1.112 28 I HN 0.400 nan 8.210 nan 0.000 0.430 29 R N 1.322 121.722 120.500 -0.167 0.000 2.105 29 R HA -0.161 4.181 4.340 0.003 0.000 0.239 29 R C 2.320 178.556 176.300 -0.106 0.000 1.135 29 R CA 1.451 57.484 56.100 -0.111 0.000 0.967 29 R CB -0.002 30.228 30.300 -0.117 0.000 0.861 29 R HN 0.335 nan 8.270 nan 0.000 0.442 30 R N -0.627 119.800 120.500 -0.123 0.000 2.119 30 R HA 0.016 4.358 4.340 0.003 0.000 0.222 30 R C 2.194 178.370 176.300 -0.206 0.000 1.088 30 R CA 1.014 57.029 56.100 -0.142 0.000 0.984 30 R CB -0.122 30.108 30.300 -0.117 0.000 0.884 30 R HN 0.187 nan 8.270 nan 0.000 0.447 31 A N 1.245 123.990 122.820 -0.126 0.000 2.016 31 A HA 0.070 4.392 4.320 0.003 0.000 0.217 31 A C 2.266 179.818 177.584 -0.052 0.000 1.162 31 A CA 1.204 53.204 52.037 -0.062 0.000 0.662 31 A CB -0.253 18.833 19.000 0.144 0.000 0.812 31 A HN 0.334 nan 8.150 nan 0.000 0.450 32 A N -0.777 122.014 122.820 -0.047 0.000 2.014 32 A HA 0.038 4.360 4.320 0.003 0.000 0.218 32 A C 2.157 179.721 177.584 -0.034 0.000 1.163 32 A CA 1.410 53.439 52.037 -0.015 0.000 0.652 32 A CB -0.409 18.587 19.000 -0.006 0.000 0.808 32 A HN 0.498 nan 8.150 nan 0.000 0.449 33 M N -1.144 118.406 119.600 -0.083 0.000 2.287 33 M HA 0.064 4.546 4.480 0.003 0.000 0.266 33 M C 1.783 178.018 176.300 -0.108 0.000 1.079 33 M CA 1.121 56.371 55.300 -0.083 0.000 1.146 33 M CB -0.178 32.363 32.600 -0.098 0.000 1.374 33 M HN 0.393 nan 8.290 nan 0.000 0.435 34 L N -2.122 118.954 121.223 -0.244 0.000 2.471 34 L HA 0.008 4.350 4.340 0.003 0.000 0.186 34 L C 1.690 178.444 176.870 -0.194 0.000 1.191 34 L CA 0.345 54.978 54.840 -0.345 0.000 0.835 34 L CB -0.875 40.716 42.059 -0.780 0.000 1.092 34 L HN 0.101 nan 8.230 nan 0.000 0.495 35 Y N 0.479 120.777 120.300 -0.003 0.000 2.632 35 Y HA 0.077 4.629 4.550 0.003 0.000 0.301 35 Y C 0.614 176.633 175.900 0.197 0.000 1.172 35 Y CA -0.492 57.577 58.100 -0.053 0.000 1.328 35 Y CB -1.097 37.272 38.460 -0.152 0.000 1.016 35 Y HN -0.143 nan 8.280 nan 0.000 0.529 36 V N 4.855 124.916 119.914 0.246 0.000 2.385 36 V HA 0.222 4.344 4.120 0.003 0.000 0.269 36 V C -2.032 174.106 176.094 0.073 0.000 1.043 36 V CA -2.061 60.346 62.300 0.178 0.000 0.906 36 V CB 0.865 32.756 31.823 0.114 0.000 0.995 36 V HN -0.018 nan 8.190 nan 0.000 0.467 37 P HA 0.525 nan 4.420 nan 0.000 0.284 37 P C -0.899 176.234 177.300 -0.278 0.000 1.258 37 P CA -0.316 62.539 63.100 -0.408 0.000 0.824 37 P CB 2.128 33.228 31.700 -1.000 0.000 1.038 38 V N 1.877 121.695 119.914 -0.160 0.000 3.130 38 V HA 0.423 4.544 4.120 0.003 0.000 0.310 38 V C -0.074 176.056 176.094 0.060 0.000 1.158 38 V CA -0.916 61.389 62.300 0.008 0.000 1.029 38 V CB 2.203 34.109 31.823 0.139 0.000 1.057 38 V HN 0.499 nan 8.190 nan 0.000 0.436 39 M N 3.119 122.759 119.600 0.067 0.000 2.144 39 M HA 0.639 5.120 4.480 0.003 0.000 0.356 39 M C -0.272 176.110 176.300 0.137 0.000 1.217 39 M CA 0.474 55.800 55.300 0.043 0.000 1.087 39 M CB 0.919 33.496 32.600 -0.038 0.000 1.609 39 M HN 0.927 nan 8.290 nan 0.000 0.467 40 S N 5.122 120.882 115.700 0.099 0.000 2.547 40 S HA 0.617 5.089 4.470 0.003 0.000 0.270 40 S C -0.667 173.878 174.600 -0.092 0.000 1.150 40 S CA -1.191 57.017 58.200 0.013 0.000 0.850 40 S CB 0.681 63.794 63.200 -0.144 0.000 1.118 40 S HN 0.604 nan 8.310 nan 0.000 0.461 41 I N 2.497 122.992 120.570 -0.126 0.000 2.845 41 I HA 0.073 4.244 4.170 0.003 0.000 0.296 41 I C 1.083 177.150 176.117 -0.083 0.000 1.216 41 I CA 0.793 62.016 61.300 -0.128 0.000 1.438 41 I CB -0.031 37.919 38.000 -0.083 0.000 1.342 41 I HN 1.000 nan 8.210 nan 0.000 0.577 42 D N 3.174 123.547 120.400 -0.045 0.000 2.716 42 D HA 0.060 4.702 4.640 0.003 0.000 0.273 42 D C -0.194 176.074 176.300 -0.053 0.000 1.024 42 D CA 0.721 54.718 54.000 -0.005 0.000 0.944 42 D CB 0.645 41.502 40.800 0.095 0.000 1.186 42 D HN 0.525 nan 8.370 nan 0.000 0.485 43 D N -0.439 119.917 120.400 -0.073 0.000 2.619 43 D HA 0.427 5.069 4.640 0.003 0.000 0.241 43 D C -1.163 175.053 176.300 -0.140 0.000 1.087 43 D CA -0.500 53.414 54.000 -0.143 0.000 0.851 43 D CB 2.714 43.392 40.800 -0.203 0.000 1.474 43 D HN -0.189 nan 8.370 nan 0.000 0.478 44 V N 2.684 122.476 119.914 -0.204 0.000 2.444 44 V HA 0.336 4.458 4.120 0.003 0.000 0.294 44 V C -0.958 174.958 176.094 -0.297 0.000 1.022 44 V CA -0.780 61.391 62.300 -0.215 0.000 0.850 44 V CB 1.020 32.707 31.823 -0.227 0.000 0.992 44 V HN 0.433 nan 8.190 nan 0.000 0.426 45 Y N 4.284 124.455 120.300 -0.216 0.000 2.434 45 Y HA 0.520 5.072 4.550 0.003 0.000 0.341 45 Y C -0.076 175.721 175.900 -0.172 0.000 0.965 45 Y CA -0.381 57.652 58.100 -0.111 0.000 1.205 45 Y CB 0.866 39.284 38.460 -0.070 0.000 1.121 45 Y HN 0.525 nan 8.280 nan 0.000 0.507 46 F N 4.035 124.045 119.950 0.100 0.000 2.411 46 F HA 0.284 4.813 4.527 0.003 0.000 0.350 46 F C 0.835 176.682 175.800 0.078 0.000 1.114 46 F CA -0.116 57.929 58.000 0.075 0.000 1.135 46 F CB 0.744 39.768 39.000 0.039 0.000 1.120 46 F HN 0.459 nan 8.300 nan 0.000 0.495 47 I N 0.560 121.264 120.570 0.224 0.000 3.445 47 I HA 0.161 4.333 4.170 0.003 0.000 0.288 47 I C 0.008 176.212 176.117 0.144 0.000 1.198 47 I CA 0.345 61.734 61.300 0.150 0.000 1.417 47 I CB 0.369 38.424 38.000 0.091 0.000 1.205 47 I HN 0.472 nan 8.210 nan 0.000 0.448 48 E N 1.277 121.584 120.200 0.178 0.000 2.321 48 E HA 0.365 4.716 4.350 0.003 0.000 0.281 48 E C -1.459 175.251 176.600 0.184 0.000 0.910 48 E CA -0.498 55.986 56.400 0.140 0.000 0.770 48 E CB 1.580 31.333 29.700 0.089 0.000 1.225 48 E HN 0.024 nan 8.360 nan 0.000 0.417 49 N N 2.941 121.713 118.700 0.119 0.000 2.493 49 N HA 0.235 4.977 4.740 0.003 0.000 0.279 49 N C -1.841 173.676 175.510 0.012 0.000 1.082 49 N CA -0.540 52.560 53.050 0.083 0.000 0.963 49 N CB 1.140 39.653 38.487 0.044 0.000 1.627 49 N HN 0.552 nan 8.380 nan 0.000 0.499 50 N N 0.689 119.392 118.700 0.005 0.000 2.545 50 N HA 0.060 4.802 4.740 0.003 0.000 0.283 50 N C -0.808 174.678 175.510 -0.040 0.000 1.596 50 N CA -0.382 52.655 53.050 -0.022 0.000 0.862 50 N CB -0.477 38.004 38.487 -0.010 0.000 1.422 50 N HN 0.371 nan 8.380 nan 0.000 0.489 51 S N 0.322 115.995 115.700 -0.046 0.000 2.624 51 S HA 0.400 4.872 4.470 0.003 0.000 0.263 51 S C -1.096 173.425 174.600 -0.132 0.000 1.287 51 S CA -0.628 57.533 58.200 -0.065 0.000 0.990 51 S CB 0.984 64.160 63.200 -0.039 0.000 0.950 51 S HN 0.075 nan 8.310 nan 0.000 0.561 52 P HA 0.099 nan 4.420 nan 0.000 0.230 52 P C -0.123 176.980 177.300 -0.329 0.000 1.158 52 P CA 0.659 63.634 63.100 -0.208 0.000 0.769 52 P CB -0.080 31.536 31.700 -0.140 0.000 0.807 53 L N -0.042 121.032 121.223 -0.248 0.000 2.275 53 L HA 0.299 4.641 4.340 0.003 0.000 0.288 53 L C 0.442 177.168 176.870 -0.241 0.000 1.046 53 L CA -1.311 53.385 54.840 -0.240 0.000 0.805 53 L CB 0.374 42.385 42.059 -0.080 0.000 1.193 53 L HN -0.157 nan 8.230 nan 0.000 0.426 54 Y N 1.192 121.455 120.300 -0.063 0.000 2.511 54 Y HA -0.085 4.467 4.550 0.003 0.000 0.347 54 Y C 1.356 177.157 175.900 -0.166 0.000 1.257 54 Y CA -0.127 57.904 58.100 -0.115 0.000 1.469 54 Y CB 0.229 38.631 38.460 -0.095 0.000 1.353 54 Y HN 0.584 nan 8.280 nan 0.000 0.617 55 D N 0.843 121.146 120.400 -0.163 0.000 2.149 55 D HA -0.197 4.445 4.640 0.003 0.000 0.194 55 D C 1.639 177.872 176.300 -0.111 0.000 1.001 55 D CA 2.028 55.702 54.000 -0.543 0.000 0.849 55 D CB 0.006 40.292 40.800 -0.856 0.000 0.939 55 D HN 0.644 nan 8.370 nan 0.000 0.449 56 E N -0.095 120.100 120.200 -0.009 0.000 2.046 56 E HA -0.002 4.350 4.350 0.003 0.000 0.190 56 E C 2.296 178.971 176.600 0.125 0.000 0.982 56 E CA 0.281 56.723 56.400 0.070 0.000 0.800 56 E CB -0.172 29.541 29.700 0.022 0.000 0.756 56 E HN 0.323 nan 8.360 nan 0.000 0.449 57 I N 0.550 121.190 120.570 0.118 0.000 2.208 57 I HA -0.283 3.888 4.170 0.003 0.000 0.245 57 I C 2.364 178.583 176.117 0.171 0.000 1.097 57 I CA 1.011 62.391 61.300 0.133 0.000 1.363 57 I CB -0.213 37.861 38.000 0.123 0.000 1.051 57 I HN 0.113 nan 8.210 nan 0.000 0.413 58 L N 0.520 121.835 121.223 0.153 0.000 2.027 58 L HA -0.172 4.169 4.340 0.003 0.000 0.206 58 L C 2.779 179.765 176.870 0.194 0.000 1.074 58 L CA 1.485 56.426 54.840 0.168 0.000 0.745 58 L CB -0.330 41.850 42.059 0.203 0.000 0.898 58 L HN 0.224 nan 8.230 nan 0.000 0.433 59 A N -0.915 122.059 122.820 0.256 0.000 1.940 59 A HA -0.348 3.974 4.320 0.003 0.000 0.219 59 A C 2.029 179.693 177.584 0.133 0.000 1.176 59 A CA 2.099 54.258 52.037 0.203 0.000 0.631 59 A CB -0.974 18.175 19.000 0.247 0.000 0.814 59 A HN 0.715 nan 8.150 nan 0.000 0.446 60 H N -0.479 118.632 119.070 0.067 0.000 2.357 60 H HA -0.017 4.541 4.556 0.003 0.000 0.301 60 H C 2.229 177.578 175.328 0.036 0.000 1.082 60 H CA 1.891 57.966 56.048 0.046 0.000 1.342 60 H CB -0.104 29.688 29.762 0.050 0.000 1.389 60 H HN 0.423 nan 8.280 nan 0.000 0.511 61 R N -0.128 120.374 120.500 0.005 0.000 2.091 61 R HA -0.112 4.229 4.340 0.003 0.000 0.238 61 R C 2.511 178.769 176.300 -0.071 0.000 1.136 61 R CA 1.569 57.636 56.100 -0.054 0.000 0.959 61 R CB -0.384 29.936 30.300 0.034 0.000 0.856 61 R HN 0.352 nan 8.270 nan 0.000 0.437 62 L N 0.203 121.418 121.223 -0.012 0.000 2.046 62 L HA -0.185 4.157 4.340 0.003 0.000 0.208 62 L C 2.730 179.605 176.870 0.008 0.000 1.077 62 L CA 1.341 56.191 54.840 0.017 0.000 0.747 62 L CB -0.614 41.464 42.059 0.032 0.000 0.896 62 L HN 0.240 nan 8.230 nan 0.000 0.432 63 A N 0.028 122.809 122.820 -0.065 0.000 1.908 63 A HA -0.189 4.132 4.320 0.003 0.000 0.218 63 A C 2.212 179.711 177.584 -0.141 0.000 1.181 63 A CA 1.556 53.525 52.037 -0.114 0.000 0.627 63 A CB -0.779 18.124 19.000 -0.160 0.000 0.818 63 A HN 0.400 nan 8.150 nan 0.000 0.445 64 L N -0.260 120.847 121.223 -0.194 0.000 2.362 64 L HA 0.024 4.366 4.340 0.003 0.000 0.219 64 L C 0.181 176.977 176.870 -0.124 0.000 1.134 64 L CA -0.017 54.714 54.840 -0.182 0.000 0.807 64 L CB -0.443 41.481 42.059 -0.226 0.000 0.927 64 L HN 0.316 nan 8.230 nan 0.000 0.447 65 I N 1.358 121.869 120.570 -0.098 0.000 2.517 65 I HA 0.077 4.249 4.170 0.003 0.000 0.285 65 I C -2.025 173.965 176.117 -0.211 0.000 1.106 65 I CA -1.797 59.399 61.300 -0.173 0.000 1.402 65 I CB 0.179 38.047 38.000 -0.221 0.000 1.399 65 I HN -0.188 nan 8.210 nan 0.000 0.535 66 P HA 0.281 nan 4.420 nan 0.000 0.275 66 P C -1.050 176.037 177.300 -0.355 0.000 1.228 66 P CA -0.092 62.914 63.100 -0.157 0.000 0.786 66 P CB 0.489 32.123 31.700 -0.110 0.000 0.927 67 F N -0.443 119.486 119.950 -0.035 0.000 2.529 67 F HA 0.267 4.796 4.527 0.003 0.000 0.320 67 F C 0.569 176.359 175.800 -0.016 0.000 1.118 67 F CA -0.512 57.471 58.000 -0.028 0.000 0.915 67 F CB 1.218 40.194 39.000 -0.040 0.000 1.161 67 F HN 0.124 nan 8.300 nan 0.000 0.445 68 T N -0.741 113.897 114.554 0.141 0.000 2.736 68 T HA 0.093 4.444 4.350 0.003 0.000 0.275 68 T C 0.463 175.221 174.700 0.096 0.000 0.962 68 T CA -0.366 61.787 62.100 0.088 0.000 1.214 68 T CB 0.028 68.934 68.868 0.064 0.000 0.904 68 T HN 0.549 nan 8.240 nan 0.000 0.529 69 S N 2.013 117.756 115.700 0.072 0.000 2.562 69 S HA 0.179 4.651 4.470 0.003 0.000 0.246 69 S C 1.197 175.829 174.600 0.054 0.000 1.056 69 S CA -0.630 57.602 58.200 0.054 0.000 1.042 69 S CB 0.322 63.536 63.200 0.023 0.000 0.822 69 S HN 0.779 nan 8.310 nan 0.000 0.465 70 E N 2.599 122.836 120.200 0.061 0.000 2.076 70 E HA -0.030 4.321 4.350 0.003 0.000 0.190 70 E C 1.528 178.172 176.600 0.074 0.000 0.979 70 E CA 1.249 57.686 56.400 0.063 0.000 0.807 70 E CB 0.092 29.825 29.700 0.054 0.000 0.761 70 E HN 0.532 nan 8.360 nan 0.000 0.454 71 E N -0.942 119.304 120.200 0.077 0.000 2.472 71 E HA 0.154 4.506 4.350 0.003 0.000 0.196 71 E C 1.543 178.208 176.600 0.107 0.000 1.033 71 E CA 0.379 56.828 56.400 0.081 0.000 0.886 71 E CB 0.434 30.174 29.700 0.068 0.000 0.944 71 E HN 0.250 nan 8.360 nan 0.000 0.492 72 A N 1.040 123.932 122.820 0.120 0.000 2.014 72 A HA -0.074 4.248 4.320 0.003 0.000 0.218 72 A C 2.056 179.745 177.584 0.175 0.000 1.163 72 A CA 0.681 52.822 52.037 0.173 0.000 0.652 72 A CB -0.338 18.723 19.000 0.102 0.000 0.808 72 A HN 0.143 nan 8.150 nan 0.000 0.449 73 L N -0.600 120.711 121.223 0.147 0.000 2.291 73 L HA -0.097 4.245 4.340 0.003 0.000 0.214 73 L C 1.395 178.461 176.870 0.326 0.000 1.120 73 L CA 0.803 55.801 54.840 0.264 0.000 0.799 73 L CB -0.495 41.735 42.059 0.285 0.000 0.925 73 L HN 0.207 nan 8.230 nan 0.000 0.446 74 D N -0.655 119.858 120.400 0.187 0.000 2.234 74 D HA -0.102 4.540 4.640 0.003 0.000 0.205 74 D C 2.099 178.443 176.300 0.074 0.000 0.962 74 D CA 1.728 55.800 54.000 0.119 0.000 0.855 74 D CB 0.108 40.952 40.800 0.074 0.000 0.951 74 D HN 0.406 nan 8.370 nan 0.000 0.500 75 T N -3.217 111.370 114.554 0.055 0.000 3.138 75 T HA 0.096 4.448 4.350 0.003 0.000 0.245 75 T C 0.894 175.545 174.700 -0.083 0.000 0.982 75 T CA -0.291 61.764 62.100 -0.075 0.000 1.134 75 T CB -0.408 68.323 68.868 -0.228 0.000 1.032 75 T HN -0.060 nan 8.240 nan 0.000 0.442 76 Y N 2.384 122.716 120.300 0.052 0.000 2.397 76 Y HA 0.425 4.976 4.550 0.003 0.000 0.335 76 Y C 1.231 177.185 175.900 0.090 0.000 1.213 76 Y CA -0.902 57.212 58.100 0.022 0.000 1.391 76 Y CB 0.533 38.967 38.460 -0.043 0.000 1.293 76 Y HN -0.016 nan 8.280 nan 0.000 0.557 77 R N 1.436 122.073 120.500 0.228 0.000 2.679 77 R HA -0.046 4.296 4.340 0.003 0.000 0.268 77 R C -1.165 175.266 176.300 0.219 0.000 1.044 77 R CA -0.198 56.016 56.100 0.190 0.000 1.105 77 R CB 0.359 30.703 30.300 0.074 0.000 0.989 77 R HN 0.557 nan 8.270 nan 0.000 0.447 78 W N 3.328 124.586 121.300 -0.071 0.000 2.316 78 W HA 0.245 4.906 4.660 0.003 0.000 0.321 78 W C -1.320 175.102 176.519 -0.161 0.000 1.203 78 W CA -2.002 55.265 57.345 -0.131 0.000 1.214 78 W CB 0.021 29.447 29.460 -0.057 0.000 1.169 78 W HN 0.521 nan 8.180 nan 0.000 0.561 79 P HA -0.332 nan 4.420 nan 0.000 0.225 79 P C 1.050 178.349 177.300 -0.001 0.000 1.154 79 P CA 2.197 65.181 63.100 -0.194 0.000 0.885 79 P CB 0.337 31.778 31.700 -0.432 0.000 0.785 80 E N -0.851 119.422 120.200 0.122 0.000 2.233 80 E HA -0.208 4.144 4.350 0.003 0.000 0.199 80 E C 1.820 178.462 176.600 0.070 0.000 1.004 80 E CA 1.324 57.801 56.400 0.128 0.000 0.819 80 E CB -0.389 29.405 29.700 0.157 0.000 0.738 80 E HN 0.525 nan 8.360 nan 0.000 0.478 81 E N -1.433 118.796 120.200 0.047 0.000 2.290 81 E HA 0.087 4.439 4.350 0.003 0.000 0.199 81 E C 0.009 176.614 176.600 0.008 0.000 0.912 81 E CA 0.186 56.603 56.400 0.028 0.000 0.924 81 E CB 0.565 30.281 29.700 0.028 0.000 0.901 81 E HN 0.126 nan 8.360 nan 0.000 0.487 82 c N 1.891 120.472 118.600 -0.032 0.000 2.262 82 c HA 0.318 4.889 4.570 0.003 0.000 0.413 82 c C 1.096 175.191 174.090 0.009 0.000 1.019 82 c CA -0.398 55.894 56.329 -0.062 0.000 1.320 82 c CB -1.859 40.494 42.510 -0.262 0.000 1.657 82 c HN 0.317 nan 8.230 nan 0.000 0.510 83 I N 0.440 121.043 120.570 0.055 0.000 3.623 83 I HA 0.160 4.332 4.170 0.003 0.000 0.253 83 I C 1.451 177.623 176.117 0.093 0.000 1.144 83 I CA 0.942 62.286 61.300 0.074 0.000 1.461 83 I CB 0.017 38.050 38.000 0.056 0.000 1.575 83 I HN 0.265 nan 8.210 nan 0.000 0.445 84 D N -1.088 119.357 120.400 0.076 0.000 2.504 84 D HA 0.145 4.787 4.640 0.003 0.000 0.276 84 D C 0.535 176.880 176.300 0.075 0.000 1.073 84 D CA 0.447 54.491 54.000 0.073 0.000 0.905 84 D CB 0.695 41.526 40.800 0.053 0.000 1.350 84 D HN 0.271 nan 8.370 nan 0.000 0.496 90 E N 0.530 120.760 120.200 0.050 0.000 3.762 90 E HA 0.156 4.508 4.350 0.003 0.000 0.198 90 E C 0.181 176.824 176.600 0.071 0.000 1.298 90 E CA -0.129 56.300 56.400 0.050 0.000 1.439 90 E CB 0.341 30.055 29.700 0.024 0.000 2.030 90 E HN 0.502 nan 8.360 nan 0.000 0.547 91 K N 1.072 121.506 120.400 0.057 0.000 2.758 91 K HA 0.280 4.602 4.320 0.003 0.000 0.250 91 K C -0.067 176.666 176.600 0.220 0.000 1.268 91 K CA -0.301 56.056 56.287 0.116 0.000 1.228 91 K CB 0.306 32.778 32.500 -0.046 0.000 1.715 91 K HN 0.164 nan 8.250 nan 0.000 0.334 92 c N -0.118 118.527 118.600 0.074 0.000 2.464 92 c HA 0.197 4.769 4.570 0.003 0.000 0.348 92 c C 0.384 174.151 174.090 -0.539 0.000 1.367 92 c CA -0.093 56.070 56.329 -0.277 0.000 2.012 92 c CB 0.088 42.308 42.510 -0.484 0.000 2.434 92 c HN 0.497 nan 8.230 nan 0.000 0.536 93 Y N -0.112 120.183 120.300 -0.009 0.000 2.446 93 Y HA 0.525 5.077 4.550 0.003 0.000 0.345 93 Y C 0.272 176.088 175.900 -0.140 0.000 0.984 93 Y CA -0.327 57.698 58.100 -0.124 0.000 1.058 93 Y CB 1.479 39.900 38.460 -0.066 0.000 1.220 93 Y HN -0.125 nan 8.280 nan 0.000 0.455 94 T N 2.642 117.126 114.554 -0.117 0.000 2.908 94 T HA 0.547 4.899 4.350 0.003 0.000 0.290 94 T C -1.151 173.450 174.700 -0.165 0.000 1.034 94 T CA -0.869 61.154 62.100 -0.129 0.000 1.010 94 T CB 0.753 69.476 68.868 -0.241 0.000 1.068 94 T HN 0.578 nan 8.240 nan 0.000 0.481 95 K N 2.853 123.138 120.400 -0.192 0.000 2.270 95 K HA 0.684 5.005 4.320 0.003 0.000 0.255 95 K C -0.720 175.538 176.600 -0.569 0.000 0.936 95 K CA -0.814 55.261 56.287 -0.354 0.000 0.809 95 K CB 1.531 33.837 32.500 -0.322 0.000 1.131 95 K HN 0.607 nan 8.250 nan 0.000 0.427 96 I N -1.306 118.874 120.570 -0.652 0.000 2.785 96 I HA 0.550 4.721 4.170 0.003 0.000 0.302 96 I C -1.304 174.398 176.117 -0.693 0.000 1.069 96 I CA -0.838 60.088 61.300 -0.624 0.000 1.045 96 I CB 1.215 39.046 38.000 -0.282 0.000 1.236 96 I HN 0.441 nan 8.210 nan 0.000 0.429 97 Y N 3.922 124.213 120.300 -0.015 0.000 2.499 97 Y HA 0.820 5.372 4.550 0.003 0.000 0.347 97 Y C -0.792 175.106 175.900 -0.003 0.000 0.987 97 Y CA -0.962 57.126 58.100 -0.020 0.000 1.044 97 Y CB 2.036 40.485 38.460 -0.019 0.000 1.245 97 Y HN 0.412 nan 8.280 nan 0.000 0.461 98 I N 1.923 122.581 120.570 0.146 0.000 2.512 98 I HA 0.314 4.485 4.170 0.003 0.000 0.287 98 I C -0.967 175.195 176.117 0.075 0.000 1.069 98 I CA -0.452 60.903 61.300 0.091 0.000 1.056 98 I CB 1.978 40.011 38.000 0.055 0.000 1.229 98 I HN 0.586 nan 8.210 nan 0.000 0.429 99 E N 5.444 125.682 120.200 0.063 0.000 2.409 99 E HA 0.760 5.112 4.350 0.003 0.000 0.259 99 E C -1.491 175.131 176.600 0.037 0.000 0.932 99 E CA -0.629 55.797 56.400 0.043 0.000 0.809 99 E CB 2.045 31.760 29.700 0.024 0.000 1.341 99 E HN 0.633 nan 8.360 nan 0.000 0.405 100 A N 3.427 126.269 122.820 0.037 0.000 2.517 100 A HA 0.492 4.814 4.320 0.003 0.000 0.297 100 A C -1.197 176.404 177.584 0.027 0.000 1.050 100 A CA -0.886 51.170 52.037 0.031 0.000 0.694 100 A CB 1.564 20.584 19.000 0.034 0.000 1.277 100 A HN 0.473 nan 8.150 nan 0.000 0.400 101 E N 1.763 121.976 120.200 0.021 0.000 2.248 101 E HA 0.689 5.041 4.350 0.003 0.000 0.267 101 E C -0.673 175.935 176.600 0.013 0.000 0.877 101 E CA -0.538 55.872 56.400 0.017 0.000 0.759 101 E CB 1.995 31.705 29.700 0.016 0.000 1.182 101 E HN 1.013 nan 8.360 nan 0.000 0.418 102 A N 4.708 127.533 122.820 0.008 0.000 2.302 102 A HA 0.356 4.677 4.320 0.003 0.000 0.295 102 A C 0.993 178.580 177.584 0.004 0.000 1.235 102 A CA -0.570 51.470 52.037 0.005 0.000 0.876 102 A CB 0.034 19.034 19.000 -0.000 0.000 1.133 102 A HN 0.753 nan 8.150 nan 0.000 0.533 103 L N 2.057 123.283 121.223 0.006 0.000 2.027 103 L HA -0.097 4.245 4.340 0.003 0.000 0.206 103 L C 2.295 179.167 176.870 0.002 0.000 1.074 103 L CA 1.718 56.560 54.840 0.005 0.000 0.745 103 L CB -0.117 41.945 42.059 0.006 0.000 0.898 103 L HN 0.920 nan 8.230 nan 0.000 0.433 104 N N -0.946 117.755 118.700 0.002 0.000 2.357 104 N HA -0.047 4.695 4.740 0.003 0.000 0.260 104 N C 0.001 175.511 175.510 -0.001 0.000 1.035 104 N CA -0.003 53.047 53.050 0.000 0.000 0.839 104 N CB 0.548 39.035 38.487 0.001 0.000 1.723 104 N HN 0.325 nan 8.380 nan 0.000 0.617 105 E N 2.808 123.009 120.200 0.002 0.000 2.437 105 E HA 0.141 4.492 4.350 0.003 0.000 0.263 105 E C -2.332 174.266 176.600 -0.002 0.000 1.030 105 E CA -1.342 55.059 56.400 0.002 0.000 0.934 105 E CB 0.007 29.711 29.700 0.007 0.000 0.943 105 E HN 0.139 nan 8.360 nan 0.000 0.444 106 P HA 0.064 nan 4.420 nan 0.000 0.268 106 P C -1.011 176.281 177.300 -0.013 0.000 1.485 106 P CA 0.036 63.128 63.100 -0.013 0.000 1.102 106 P CB 0.163 31.854 31.700 -0.014 0.000 1.501 107 K N 3.664 124.055 120.400 -0.014 0.000 2.284 107 K HA 0.314 4.635 4.320 0.003 0.000 0.287 107 K C -0.049 176.523 176.600 -0.047 0.000 1.081 107 K CA -0.832 55.449 56.287 -0.012 0.000 0.910 107 K CB 0.230 32.732 32.500 0.003 0.000 1.088 107 K HN 0.177 nan 8.250 nan 0.000 0.478 108 M N 6.464 126.019 119.600 -0.075 0.000 2.350 108 M HA 0.123 4.605 4.480 0.003 0.000 0.338 108 M C -1.111 175.029 176.300 -0.267 0.000 1.559 108 M CA -0.109 55.060 55.300 -0.217 0.000 1.217 108 M CB 0.081 32.492 32.600 -0.314 0.000 1.808 108 M HN 0.607 nan 8.290 nan 0.000 0.458 109 L N 6.642 127.739 121.223 -0.210 0.000 2.369 109 L HA 0.305 4.646 4.340 0.003 0.000 0.279 109 L C -1.220 175.533 176.870 -0.194 0.000 1.108 109 L CA 0.110 54.879 54.840 -0.118 0.000 0.852 109 L CB 0.049 42.079 42.059 -0.048 0.000 1.169 109 L HN 0.689 nan 8.230 nan 0.000 0.452 110 Y N 1.524 121.826 120.300 0.003 0.000 2.496 110 Y HA 0.155 4.706 4.550 0.003 0.000 0.325 110 Y C 1.671 177.567 175.900 -0.007 0.000 1.271 110 Y CA 0.227 58.324 58.100 -0.005 0.000 1.368 110 Y CB 1.394 39.849 38.460 -0.009 0.000 1.415 110 Y HN 0.683 nan 8.280 nan 0.000 0.527 111 S N -0.605 115.212 115.700 0.196 0.000 2.481 111 S HA -0.132 4.340 4.470 0.003 0.000 0.231 111 S C 1.215 175.852 174.600 0.062 0.000 0.996 111 S CA 0.829 59.073 58.200 0.075 0.000 0.942 111 S CB -0.468 62.735 63.200 0.004 0.000 0.768 111 S HN 0.719 nan 8.310 nan 0.000 0.520 112 K N 0.828 121.278 120.400 0.082 0.000 2.555 112 K HA 0.029 4.351 4.320 0.003 0.000 0.193 112 K C 0.208 176.847 176.600 0.066 0.000 1.032 112 K CA 0.946 57.263 56.287 0.049 0.000 1.004 112 K CB -0.135 32.375 32.500 0.017 0.000 0.804 112 K HN 0.237 nan 8.250 nan 0.000 0.496 113 D N 1.273 121.724 120.400 0.085 0.000 2.366 113 D HA 0.129 4.771 4.640 0.003 0.000 0.205 113 D C 0.612 176.961 176.300 0.081 0.000 1.022 113 D CA 0.085 54.132 54.000 0.079 0.000 0.868 113 D CB 0.241 41.089 40.800 0.081 0.000 0.953 113 D HN 0.222 nan 8.370 nan 0.000 0.514 114 I N 1.850 122.471 120.570 0.085 0.000 2.587 114 I HA -0.045 4.127 4.170 0.003 0.000 0.284 114 I C 1.657 177.836 176.117 0.105 0.000 1.134 114 I CA 0.144 61.505 61.300 0.101 0.000 1.410 114 I CB 0.847 38.925 38.000 0.130 0.000 1.392 114 I HN -0.311 nan 8.210 nan 0.000 0.545 115 K N 3.303 123.776 120.400 0.122 0.000 2.283 115 K HA -0.096 4.225 4.320 0.003 0.000 0.202 115 K C 1.268 177.940 176.600 0.119 0.000 1.048 115 K CA 0.858 57.231 56.287 0.144 0.000 0.948 115 K CB 0.031 32.682 32.500 0.251 0.000 0.742 115 K HN 0.828 nan 8.250 nan 0.000 0.458 116 S N -0.473 115.277 115.700 0.083 0.000 1.799 116 S HA -0.389 4.083 4.470 0.003 0.000 0.230 116 S C 0.904 175.521 174.600 0.029 0.000 0.932 116 S CA 1.824 60.063 58.200 0.066 0.000 1.516 116 S CB -0.878 62.378 63.200 0.092 0.000 1.962 116 S HN 0.704 nan 8.310 nan 0.000 0.542 117 E N 1.092 121.339 120.200 0.079 0.000 4.088 117 E HA -0.357 3.995 4.350 0.003 0.000 0.202 117 E C -0.148 176.495 176.600 0.072 0.000 1.260 117 E CA 2.163 58.624 56.400 0.100 0.000 2.208 117 E CB -1.442 28.313 29.700 0.092 0.000 1.870 117 E HN 0.635 nan 8.360 nan 0.000 0.304 118 D N 2.199 122.630 120.400 0.051 0.000 2.346 118 D HA 0.097 4.738 4.640 0.003 0.000 0.260 118 D C -1.384 174.955 176.300 0.066 0.000 1.252 118 D CA -0.789 53.250 54.000 0.066 0.000 0.895 118 D CB 1.189 42.040 40.800 0.085 0.000 1.097 118 D HN 0.067 nan 8.370 nan 0.000 0.489 119 P HA -0.178 nan 4.420 nan 0.000 0.219 119 P C 1.037 178.375 177.300 0.063 0.000 1.146 119 P CA 0.858 63.993 63.100 0.059 0.000 0.808 119 P CB 0.126 31.855 31.700 0.048 0.000 0.779 120 S N -0.390 115.353 115.700 0.071 0.000 2.371 120 S HA -0.043 4.428 4.470 0.003 0.000 0.224 120 S C 1.066 175.720 174.600 0.090 0.000 1.029 120 S CA 0.403 58.648 58.200 0.076 0.000 0.978 120 S CB -1.134 62.115 63.200 0.082 0.000 0.833 120 S HN 0.001 nan 8.310 nan 0.000 0.466 121 I N 3.613 124.243 120.570 0.099 0.000 2.291 121 I HA 0.376 4.548 4.170 0.003 0.000 0.292 121 I C -0.262 175.973 176.117 0.196 0.000 1.064 121 I CA -0.376 61.003 61.300 0.132 0.000 1.269 121 I CB 1.144 39.176 38.000 0.052 0.000 1.418 121 I HN 0.249 nan 8.210 nan 0.000 0.485 122 V N 4.390 124.442 119.914 0.230 0.000 3.102 122 V HA 0.756 4.878 4.120 0.003 0.000 0.312 122 V C -2.809 173.328 176.094 0.073 0.000 1.135 122 V CA -2.835 59.585 62.300 0.200 0.000 1.022 122 V CB 1.730 33.602 31.823 0.082 0.000 1.056 122 V HN 0.318 nan 8.190 nan 0.000 0.436 123 P HA 0.279 nan 4.420 nan 0.000 0.271 123 P C 0.906 178.050 177.300 -0.260 0.000 1.216 123 P CA -0.105 62.672 63.100 -0.539 0.000 0.771 123 P CB 0.402 31.846 31.700 -0.425 0.000 0.864 124 I N 0.086 120.501 120.570 -0.258 0.000 2.850 124 I HA -0.032 4.140 4.170 0.003 0.000 0.266 124 I C 0.576 176.634 176.117 -0.099 0.000 1.257 124 I CA 1.252 62.474 61.300 -0.130 0.000 1.465 124 I CB -0.299 37.639 38.000 -0.105 0.000 1.091 124 I HN 0.130 nan 8.210 nan 0.000 0.467 125 S N -0.561 115.069 115.700 -0.116 0.000 2.546 125 S HA 0.700 5.172 4.470 0.003 0.000 0.274 125 S C 0.659 175.213 174.600 -0.076 0.000 1.121 125 S CA -0.303 57.849 58.200 -0.081 0.000 0.887 125 S CB 1.425 64.584 63.200 -0.069 0.000 1.094 125 S HN 0.295 nan 8.310 nan 0.000 0.474 126 G N 1.029 109.790 108.800 -0.064 0.000 2.603 126 G HA2 0.099 4.060 3.960 0.003 0.000 0.214 126 G HA3 0.099 4.060 3.960 0.003 0.000 0.214 126 G C 0.291 175.145 174.900 -0.077 0.000 1.140 126 G CA 0.176 45.239 45.100 -0.062 0.000 0.800 126 G HN 0.706 nan 8.290 nan 0.000 0.533 127 D N 0.697 121.039 120.400 -0.096 0.000 2.738 127 D HA 0.221 4.863 4.640 0.003 0.000 0.246 127 D C 0.019 176.380 176.300 0.102 0.000 1.270 127 D CA -0.185 53.709 54.000 -0.178 0.000 0.833 127 D CB 0.492 41.126 40.800 -0.277 0.000 1.040 127 D HN 0.245 nan 8.370 nan 0.000 0.487 128 I N 2.165 122.832 120.570 0.161 0.000 2.337 128 I HA 0.145 4.317 4.170 0.003 0.000 0.291 128 I C -2.211 174.044 176.117 0.230 0.000 1.046 128 I CA -1.809 59.585 61.300 0.156 0.000 1.324 128 I CB 0.849 38.864 38.000 0.025 0.000 1.409 128 I HN -0.331 nan 8.210 nan 0.000 0.494 129 P HA 0.183 nan 4.420 nan 0.000 0.269 129 P C 0.378 177.616 177.300 -0.104 0.000 1.252 129 P CA 0.205 63.210 63.100 -0.159 0.000 0.780 129 P CB 0.641 32.248 31.700 -0.155 0.000 0.829 130 I N 2.770 123.272 120.570 -0.114 0.000 2.368 130 I HA 0.040 4.211 4.170 0.003 0.000 0.238 130 I C 0.937 177.019 176.117 -0.058 0.000 1.076 130 I CA 0.968 62.236 61.300 -0.053 0.000 1.397 130 I CB 0.133 38.123 38.000 -0.017 0.000 1.141 130 I HN 0.126 nan 8.210 nan 0.000 0.430 131 V N 1.865 121.729 119.914 -0.084 0.000 2.888 131 V HA 0.409 4.531 4.120 0.003 0.000 0.309 131 V C -1.423 174.607 176.094 -0.105 0.000 1.114 131 V CA -0.782 61.476 62.300 -0.069 0.000 0.940 131 V CB 2.560 34.370 31.823 -0.023 0.000 1.021 131 V HN 0.050 nan 8.190 nan 0.000 0.426 132 L N 7.264 128.429 121.223 -0.096 0.000 2.255 132 L HA 0.540 4.882 4.340 0.003 0.000 0.289 132 L C -0.710 176.120 176.870 -0.067 0.000 1.046 132 L CA -0.047 54.735 54.840 -0.096 0.000 0.816 132 L CB 0.947 42.953 42.059 -0.090 0.000 1.197 132 L HN 0.699 nan 8.230 nan 0.000 0.427 133 L N 4.101 125.290 121.223 -0.056 0.000 2.421 133 L HA 0.575 4.917 4.340 0.003 0.000 0.263 133 L C 0.895 177.745 176.870 -0.033 0.000 1.122 133 L CA -0.330 54.488 54.840 -0.038 0.000 0.804 133 L CB 1.558 43.603 42.059 -0.024 0.000 1.150 133 L HN 0.660 nan 8.230 nan 0.000 0.457 134 G N -0.199 108.584 108.800 -0.029 0.000 2.887 134 G HA2 0.626 4.588 3.960 0.003 0.000 0.277 134 G HA3 0.626 4.588 3.960 0.003 0.000 0.277 134 G C -0.985 173.905 174.900 -0.015 0.000 1.346 134 G CA -0.580 44.506 45.100 -0.024 0.000 1.058 134 G HN 0.759 nan 8.290 nan 0.000 0.535 135 A N -0.612 122.201 122.820 -0.013 0.000 2.524 135 A HA 0.378 4.699 4.320 0.003 0.000 0.250 135 A C 0.753 178.333 177.584 -0.006 0.000 1.078 135 A CA 0.533 52.565 52.037 -0.008 0.000 0.761 135 A CB -0.866 18.130 19.000 -0.007 0.000 1.012 135 A HN 1.101 nan 8.150 nan 0.000 0.500 136 N N 0.360 119.058 118.700 -0.003 0.000 2.740 136 N HA -0.178 4.563 4.740 0.003 0.000 0.248 136 N C -0.713 174.797 175.510 0.000 0.000 1.062 136 N CA 1.277 54.327 53.050 -0.000 0.000 0.704 136 N CB -1.127 37.360 38.487 -0.000 0.000 0.968 136 N HN 0.863 nan 8.380 nan 0.000 0.547 137 Q N 0.287 120.087 119.800 -0.001 0.000 2.331 137 Q HA 0.440 4.782 4.340 0.003 0.000 0.267 137 Q C -0.425 175.581 176.000 0.010 0.000 1.006 137 Q CA -0.622 55.181 55.803 0.000 0.000 0.818 137 Q CB 2.293 31.025 28.738 -0.011 0.000 1.276 137 Q HN 0.155 nan 8.270 nan 0.000 0.450 138 K N 2.638 123.050 120.400 0.020 0.000 2.259 138 K HA 0.549 4.871 4.320 0.003 0.000 0.249 138 K C -1.135 175.498 176.600 0.055 0.000 0.942 138 K CA -0.632 55.675 56.287 0.033 0.000 0.816 138 K CB 1.123 33.642 32.500 0.033 0.000 1.155 138 K HN 0.482 nan 8.250 nan 0.000 0.428 139 I N 2.226 122.836 120.570 0.067 0.000 2.436 139 I HA 0.208 4.380 4.170 0.003 0.000 0.289 139 I C -0.693 175.479 176.117 0.092 0.000 1.010 139 I CA -0.444 60.919 61.300 0.106 0.000 1.098 139 I CB 1.597 39.658 38.000 0.101 0.000 1.266 139 I HN 0.568 nan 8.210 nan 0.000 0.434 140 S N 7.923 123.692 115.700 0.116 0.000 2.383 140 S HA 0.590 5.061 4.470 0.003 0.000 0.196 140 S C -0.956 173.666 174.600 0.037 0.000 1.364 140 S CA -0.535 57.709 58.200 0.073 0.000 1.212 140 S CB -0.108 63.134 63.200 0.069 0.000 1.171 140 S HN 0.442 nan 8.310 nan 0.000 0.456 141 L N 1.414 122.610 121.223 -0.044 0.000 2.346 141 L HA 0.783 5.124 4.340 0.003 0.000 0.274 141 L C -0.176 176.662 176.870 -0.053 0.000 1.007 141 L CA -0.438 54.275 54.840 -0.212 0.000 0.818 141 L CB 1.378 43.128 42.059 -0.515 0.000 1.284 141 L HN 0.443 nan 8.230 nan 0.000 0.424 142 E N 2.051 122.235 120.200 -0.026 0.000 2.546 142 E HA 0.620 4.972 4.350 0.003 0.000 0.227 142 E C -0.849 175.756 176.600 0.009 0.000 1.009 142 E CA -0.604 55.842 56.400 0.077 0.000 0.813 142 E CB 0.916 30.680 29.700 0.107 0.000 1.269 142 E HN 0.955 nan 8.360 nan 0.000 0.432 143 A N 3.884 126.644 122.820 -0.101 0.000 2.354 143 A HA 0.459 4.781 4.320 0.003 0.000 0.269 143 A C -0.133 177.360 177.584 -0.152 0.000 1.109 143 A CA -0.446 51.524 52.037 -0.112 0.000 0.800 143 A CB 0.681 19.594 19.000 -0.145 0.000 1.045 143 A HN 0.634 nan 8.150 nan 0.000 0.489 144 R N 1.954 122.400 120.500 -0.090 0.000 2.561 144 R HA 0.613 4.955 4.340 0.003 0.000 0.297 144 R C -1.770 174.473 176.300 -0.095 0.000 0.969 144 R CA -0.562 55.476 56.100 -0.102 0.000 0.879 144 R CB 0.838 31.110 30.300 -0.048 0.000 1.178 144 R HN 0.633 nan 8.270 nan 0.000 0.445 145 L N 3.485 124.633 121.223 -0.126 0.000 2.313 145 L HA 0.714 5.055 4.340 0.003 0.000 0.268 145 L C -0.135 176.708 176.870 -0.044 0.000 1.010 145 L CA -0.713 54.040 54.840 -0.144 0.000 0.814 145 L CB 1.648 43.489 42.059 -0.364 0.000 1.304 145 L HN 0.737 nan 8.230 nan 0.000 0.441 146 R N 0.236 120.693 120.500 -0.071 0.000 2.733 146 R HA 0.703 5.045 4.340 0.003 0.000 0.272 146 R C -1.760 174.425 176.300 -0.191 0.000 1.029 146 R CA -0.986 54.996 56.100 -0.198 0.000 0.888 146 R CB 0.841 31.019 30.300 -0.202 0.000 1.251 146 R HN 0.380 nan 8.270 nan 0.000 0.464 147 L N 0.933 121.959 121.223 -0.329 0.000 2.397 147 L HA 0.629 4.970 4.340 0.003 0.000 0.271 147 L C 0.409 176.879 176.870 -0.667 0.000 1.148 147 L CA -0.001 54.577 54.840 -0.436 0.000 0.825 147 L CB 1.224 42.961 42.059 -0.537 0.000 1.117 147 L HN 0.938 nan 8.230 nan 0.000 0.456 148 G N 1.581 109.711 108.800 -1.117 0.000 2.696 148 G HA2 0.506 4.467 3.960 0.003 0.000 0.295 148 G HA3 0.506 4.467 3.960 0.003 0.000 0.295 148 G C -1.653 172.388 174.900 -1.432 0.000 1.398 148 G CA -0.447 43.619 45.100 -1.722 0.000 0.920 148 G HN 0.333 nan 8.290 nan 0.000 0.492 149 Y N -0.061 119.840 120.300 -0.665 0.000 2.334 149 Y HA 0.398 4.949 4.550 0.003 0.000 0.325 149 Y C 1.875 177.736 175.900 -0.065 0.000 1.308 149 Y CA 0.230 58.175 58.100 -0.258 0.000 1.389 149 Y CB 1.608 40.029 38.460 -0.065 0.000 1.328 149 Y HN 0.608 nan 8.280 nan 0.000 0.532 150 G N 0.548 109.477 108.800 0.214 0.000 2.404 150 G HA2 -0.253 3.708 3.960 0.003 0.000 0.215 150 G HA3 -0.253 3.708 3.960 0.003 0.000 0.215 150 G C 1.374 176.352 174.900 0.129 0.000 1.174 150 G CA 0.776 45.974 45.100 0.163 0.000 0.780 150 G HN 0.472 nan 8.290 nan 0.000 0.537 151 K N 0.897 121.338 120.400 0.068 0.000 2.504 151 K HA 0.072 4.394 4.320 0.003 0.000 0.195 151 K C 2.068 178.741 176.600 0.122 0.000 1.036 151 K CA 0.774 57.093 56.287 0.054 0.000 0.984 151 K CB -0.097 32.407 32.500 0.008 0.000 0.788 151 K HN 0.434 nan 8.250 nan 0.000 0.488 152 E N -0.946 119.370 120.200 0.193 0.000 2.072 152 E HA -0.181 4.171 4.350 0.003 0.000 0.190 152 E C 0.794 177.587 176.600 0.322 0.000 0.982 152 E CA 1.014 57.551 56.400 0.229 0.000 0.803 152 E CB 0.135 29.953 29.700 0.197 0.000 0.755 152 E HN 0.485 nan 8.360 nan 0.000 0.453 153 H N -2.883 116.345 119.070 0.264 0.000 3.780 153 H HA 0.193 4.751 4.556 0.003 0.000 0.266 153 H C 0.654 176.055 175.328 0.121 0.000 1.144 153 H CA 0.952 57.120 56.048 0.200 0.000 1.176 153 H CB 0.911 30.809 29.762 0.228 0.000 1.690 153 H HN 0.185 nan 8.280 nan 0.000 0.835 154 A N 1.690 124.593 122.820 0.139 0.000 4.414 154 A HA -0.362 3.960 4.320 0.003 0.000 0.259 154 A C 1.807 179.393 177.584 0.003 0.000 0.774 154 A CA 2.227 54.285 52.037 0.035 0.000 1.184 154 A CB -2.074 16.887 19.000 -0.064 0.000 1.070 154 A HN 0.587 nan 8.150 nan 0.000 0.747 155 K N -0.995 119.379 120.400 -0.043 0.000 2.611 155 K HA 0.337 4.659 4.320 0.003 0.000 0.193 155 K C 0.875 177.209 176.600 -0.444 0.000 1.026 155 K CA 1.503 57.645 56.287 -0.242 0.000 1.063 155 K CB -0.413 31.920 32.500 -0.279 0.000 0.839 155 K HN 0.577 nan 8.250 nan 0.000 0.505 156 F N 0.732 120.709 119.950 0.045 0.000 2.789 156 F HA 0.340 4.869 4.527 0.003 0.000 0.320 156 F C 0.485 176.286 175.800 0.002 0.000 1.079 156 F CA -1.025 56.984 58.000 0.015 0.000 1.205 156 F CB 0.468 39.475 39.000 0.011 0.000 1.046 156 F HN -0.161 nan 8.300 nan 0.000 0.586 157 I N 4.884 125.545 120.570 0.151 0.000 2.872 157 I HA -0.082 4.089 4.170 0.003 0.000 0.287 157 I C -1.211 174.936 176.117 0.050 0.000 1.197 157 I CA -0.680 60.665 61.300 0.075 0.000 1.390 157 I CB 0.289 38.307 38.000 0.029 0.000 1.400 157 I HN -0.056 nan 8.210 nan 0.000 0.544 158 P HA -0.014 nan 4.420 nan 0.000 0.231 158 P C 0.349 177.661 177.300 0.020 0.000 1.168 158 P CA 0.690 63.811 63.100 0.036 0.000 0.779 158 P CB 0.553 32.278 31.700 0.041 0.000 0.844 159 V N 1.110 121.031 119.914 0.013 0.000 2.513 159 V HA 0.334 4.456 4.120 0.003 0.000 0.299 159 V C 1.211 177.303 176.094 -0.003 0.000 1.035 159 V CA -0.052 62.251 62.300 0.005 0.000 0.889 159 V CB 1.859 33.685 31.823 0.005 0.000 0.988 159 V HN 0.081 nan 8.190 nan 0.000 0.440 160 S N 5.433 121.130 115.700 -0.005 0.000 2.540 160 S HA 0.311 4.783 4.470 0.003 0.000 0.218 160 S C -0.113 174.480 174.600 -0.012 0.000 0.977 160 S CA 0.000 58.194 58.200 -0.010 0.000 0.918 160 S CB 0.179 63.372 63.200 -0.011 0.000 0.806 160 S HN 0.751 nan 8.310 nan 0.000 0.496 161 L N 1.277 122.495 121.223 -0.009 0.000 2.617 161 L HA 0.735 5.077 4.340 0.003 0.000 0.259 161 L C -1.141 175.724 176.870 -0.007 0.000 0.995 161 L CA -0.216 54.617 54.840 -0.011 0.000 0.899 161 L CB 1.362 43.415 42.059 -0.010 0.000 1.181 161 L HN 0.143 nan 8.230 nan 0.000 0.437 162 A N 5.557 128.368 122.820 -0.015 0.000 2.431 162 A HA 0.812 5.134 4.320 0.003 0.000 0.318 162 A C -1.081 176.489 177.584 -0.024 0.000 1.330 162 A CA -0.185 51.843 52.037 -0.016 0.000 0.804 162 A CB 0.204 19.188 19.000 -0.027 0.000 1.135 162 A HN 0.490 nan 8.150 nan 0.000 0.483 163 I N 1.597 122.160 120.570 -0.012 0.000 2.545 163 I HA 0.513 4.685 4.170 0.003 0.000 0.292 163 I C -0.580 175.535 176.117 -0.003 0.000 1.040 163 I CA -0.544 60.746 61.300 -0.017 0.000 1.068 163 I CB 2.425 40.416 38.000 -0.014 0.000 1.251 163 I HN 0.274 nan 8.210 nan 0.000 0.424 164 V N 6.133 126.033 119.914 -0.023 0.000 2.483 164 V HA 0.712 4.834 4.120 0.003 0.000 0.297 164 V C -0.682 175.413 176.094 0.001 0.000 1.027 164 V CA -0.664 61.634 62.300 -0.003 0.000 0.855 164 V CB 1.786 33.565 31.823 -0.074 0.000 0.995 164 V HN 0.826 nan 8.190 nan 0.000 0.424 165 R N 3.334 123.884 120.500 0.083 0.000 2.808 165 R HA 0.704 5.045 4.340 0.003 0.000 0.272 165 R C -1.439 175.052 176.300 0.318 0.000 0.995 165 R CA -0.914 55.220 56.100 0.057 0.000 0.917 165 R CB 0.559 30.846 30.300 -0.022 0.000 1.217 165 R HN 0.367 nan 8.270 nan 0.000 0.471 166 Y N 0.342 120.788 120.300 0.243 0.000 2.480 166 Y HA 0.096 4.648 4.550 0.003 0.000 0.338 166 Y C 0.207 176.218 175.900 0.185 0.000 1.220 166 Y CA -1.011 57.264 58.100 0.291 0.000 1.430 166 Y CB 0.020 38.605 38.460 0.208 0.000 1.311 166 Y HN 0.578 nan 8.280 nan 0.000 0.575 167 Y N 6.029 126.445 120.300 0.192 0.000 2.496 167 Y HA 0.205 4.757 4.550 0.002 0.000 0.334 167 Y C -2.052 173.894 175.900 0.078 0.000 1.080 167 Y CA -2.296 55.859 58.100 0.092 0.000 1.355 167 Y CB 0.269 38.740 38.460 0.017 0.000 1.193 167 Y HN 0.379 nan 8.280 nan 0.000 0.523 168 P HA 0.186 nan 4.420 nan 0.000 0.276 168 P C -1.357 175.858 177.300 -0.143 0.000 1.261 168 P CA -0.519 62.491 63.100 -0.151 0.000 0.800 168 P CB 1.245 32.829 31.700 -0.192 0.000 1.066 169 K N 1.063 121.435 120.400 -0.046 0.000 2.656 169 K HA 0.320 4.641 4.320 0.003 0.000 0.253 169 K C -1.976 174.615 176.600 -0.016 0.000 1.002 169 K CA -0.562 55.720 56.287 -0.008 0.000 0.880 169 K CB 1.505 34.038 32.500 0.054 0.000 1.232 169 K HN 0.185 nan 8.250 nan 0.000 0.456 170 V N 3.812 123.697 119.914 -0.049 0.000 2.384 170 V HA 0.444 4.566 4.120 0.003 0.000 0.287 170 V C -0.040 176.048 176.094 -0.011 0.000 1.020 170 V CA -0.681 61.585 62.300 -0.057 0.000 0.850 170 V CB 1.537 33.235 31.823 -0.208 0.000 0.987 170 V HN 0.659 nan 8.190 nan 0.000 0.436 171 E N 4.211 124.445 120.200 0.058 0.000 2.277 171 E HA 0.576 4.928 4.350 0.003 0.000 0.266 171 E C -1.310 175.379 176.600 0.148 0.000 0.901 171 E CA -0.859 55.589 56.400 0.080 0.000 0.782 171 E CB 2.565 32.303 29.700 0.063 0.000 1.228 171 E HN 0.487 nan 8.360 nan 0.000 0.424 172 I N 3.568 124.217 120.570 0.131 0.000 2.405 172 I HA 0.172 4.344 4.170 0.003 0.000 0.280 172 I C 0.713 176.879 176.117 0.082 0.000 1.027 172 I CA -0.110 61.277 61.300 0.145 0.000 1.161 172 I CB 0.478 38.577 38.000 0.165 0.000 1.300 172 I HN 0.550 nan 8.210 nan 0.000 0.463 173 L N 4.008 125.269 121.223 0.064 0.000 2.307 173 L HA 0.311 4.652 4.340 0.003 0.000 0.211 173 L C 1.182 178.069 176.870 0.029 0.000 1.099 173 L CA 0.581 55.446 54.840 0.041 0.000 0.816 173 L CB 0.212 42.292 42.059 0.035 0.000 0.952 173 L HN 0.771 nan 8.230 nan 0.000 0.455 174 G N -1.597 107.217 108.800 0.023 0.000 2.682 174 G HA2 0.262 4.224 3.960 0.003 0.000 0.290 174 G HA3 0.262 4.224 3.960 0.003 0.000 0.290 174 G C -1.822 173.076 174.900 -0.004 0.000 1.425 174 G CA -0.555 44.550 45.100 0.009 0.000 0.807 174 G HN -0.156 nan 8.290 nan 0.000 0.482 175 N N -1.131 117.563 118.700 -0.011 0.000 2.455 175 N HA 0.492 5.233 4.740 0.003 0.000 0.280 175 N C -1.126 174.354 175.510 -0.050 0.000 1.055 175 N CA -0.270 52.765 53.050 -0.026 0.000 0.961 175 N CB 1.359 39.839 38.487 -0.012 0.000 1.121 175 N HN 0.591 nan 8.380 nan 0.000 0.476 176 c N 4.573 123.119 118.600 -0.091 0.000 2.442 176 c HA 0.388 4.960 4.570 0.003 0.000 0.335 176 c C 1.172 175.193 174.090 -0.116 0.000 1.134 176 c CA -0.611 55.654 56.329 -0.106 0.000 1.344 176 c CB 0.175 42.599 42.510 -0.144 0.000 1.956 176 c HN 0.811 nan 8.230 nan 0.000 0.438 177 E N 2.268 122.423 120.200 -0.075 0.000 2.153 177 E HA -0.152 4.200 4.350 0.003 0.000 0.194 177 E C 1.483 178.039 176.600 -0.074 0.000 0.988 177 E CA 1.343 57.705 56.400 -0.063 0.000 0.811 177 E CB 0.259 29.932 29.700 -0.045 0.000 0.746 177 E HN 0.685 nan 8.360 nan 0.000 0.466 178 K N -0.133 120.216 120.400 -0.084 0.000 2.116 178 K HA -0.002 4.319 4.320 0.003 0.000 0.203 178 K C 2.048 178.599 176.600 -0.082 0.000 1.052 178 K CA 0.892 57.127 56.287 -0.086 0.000 0.952 178 K CB -0.655 31.792 32.500 -0.088 0.000 0.729 178 K HN 0.171 nan 8.250 nan 0.000 0.446 179 G N 0.757 109.465 108.800 -0.153 0.000 2.550 179 G HA2 -0.346 3.616 3.960 0.003 0.000 0.222 179 G HA3 -0.346 3.616 3.960 0.003 0.000 0.222 179 G C 1.549 176.365 174.900 -0.140 0.000 1.113 179 G CA 1.390 46.324 45.100 -0.277 0.000 0.748 179 G HN 0.395 nan 8.290 nan 0.000 0.585 180 A N 0.377 123.160 122.820 -0.061 0.000 1.898 180 A HA 0.083 4.405 4.320 0.003 0.000 0.214 180 A C 2.626 180.248 177.584 0.063 0.000 1.183 180 A CA 2.341 54.429 52.037 0.085 0.000 0.622 180 A CB -0.800 18.246 19.000 0.077 0.000 0.824 180 A HN 0.531 nan 8.150 nan 0.000 0.444 181 T N -1.667 112.895 114.554 0.014 0.000 3.023 181 T HA -0.017 4.334 4.350 0.003 0.000 0.266 181 T C 1.451 176.157 174.700 0.010 0.000 1.093 181 T CA 1.393 63.495 62.100 0.002 0.000 1.129 181 T CB -0.537 68.313 68.868 -0.031 0.000 0.899 181 T HN 0.728 nan 8.240 nan 0.000 0.491 182 V N -1.674 118.259 119.914 0.031 0.000 3.590 182 V HA 0.375 4.497 4.120 0.003 0.000 0.265 182 V C 1.393 177.558 176.094 0.118 0.000 1.239 182 V CA -0.997 61.351 62.300 0.080 0.000 1.117 182 V CB -1.285 30.634 31.823 0.161 0.000 0.818 182 V HN 0.558 nan 8.190 nan 0.000 0.451 183 C N 4.793 124.166 119.300 0.122 0.000 2.627 183 C HA 0.505 4.966 4.460 0.003 0.000 0.404 183 C C -0.202 174.842 174.990 0.090 0.000 1.340 183 C CA -0.644 58.458 59.018 0.139 0.000 1.758 183 C CB 0.459 28.329 27.740 0.217 0.000 2.501 183 C HN 0.590 nan 8.230 nan 0.000 0.588 184 P HA 0.154 nan 4.420 nan 0.000 0.257 184 P C 0.553 177.870 177.300 0.029 0.000 1.281 184 P CA 0.889 64.015 63.100 0.045 0.000 0.826 184 P CB 0.251 31.974 31.700 0.039 0.000 1.237 185 E N -0.861 119.357 120.200 0.031 0.000 2.541 185 E HA 0.209 4.560 4.350 0.003 0.000 0.219 185 E C 1.121 177.724 176.600 0.005 0.000 0.922 185 E CA 0.489 56.894 56.400 0.009 0.000 1.095 185 E CB 0.045 29.741 29.700 -0.006 0.000 1.112 185 E HN 0.215 nan 8.360 nan 0.000 0.516 186 G N 1.840 110.654 108.800 0.024 0.000 2.248 186 G HA2 -0.247 3.715 3.960 0.003 0.000 0.263 186 G HA3 -0.247 3.715 3.960 0.003 0.000 0.263 186 G C 0.903 175.798 174.900 -0.009 0.000 1.082 186 G CA 0.444 45.557 45.100 0.022 0.000 0.863 186 G HN 0.177 nan 8.290 nan 0.000 0.495 187 V N -0.809 119.086 119.914 -0.032 0.000 2.374 187 V HA 0.276 4.398 4.120 0.003 0.000 0.241 187 V C 1.495 177.456 176.094 -0.222 0.000 1.034 187 V CA 1.213 63.413 62.300 -0.166 0.000 1.037 187 V CB -0.336 31.325 31.823 -0.269 0.000 0.682 187 V HN 0.359 nan 8.190 nan 0.000 0.463 188 F N 0.746 120.699 119.950 0.006 0.000 2.427 188 F HA 0.463 4.991 4.527 0.002 0.000 0.352 188 F C 0.380 176.184 175.800 0.007 0.000 1.100 188 F CA 0.166 58.170 58.000 0.008 0.000 1.191 188 F CB 0.661 39.669 39.000 0.013 0.000 1.128 188 F HN 0.067 nan 8.300 nan 0.000 0.533 189 E N 4.189 124.504 120.200 0.190 0.000 2.274 189 E HA 0.375 4.727 4.350 0.003 0.000 0.269 189 E C -1.426 175.232 176.600 0.096 0.000 0.891 189 E CA -0.700 55.766 56.400 0.111 0.000 0.784 189 E CB 1.237 30.973 29.700 0.061 0.000 1.225 189 E HN 0.549 nan 8.360 nan 0.000 0.412 190 L N 4.658 125.924 121.223 0.073 0.000 2.416 190 L HA 0.198 4.539 4.340 0.003 0.000 0.272 190 L C 1.213 178.106 176.870 0.038 0.000 1.161 190 L CA 0.265 55.135 54.840 0.051 0.000 0.845 190 L CB 0.647 42.725 42.059 0.031 0.000 1.119 190 L HN 0.633 nan 8.230 nan 0.000 0.464 191 K N 0.882 121.302 120.400 0.034 0.000 2.287 191 K HA 0.041 4.363 4.320 0.003 0.000 0.199 191 K C 0.459 177.071 176.600 0.019 0.000 1.061 191 K CA 0.518 56.821 56.287 0.026 0.000 0.976 191 K CB 0.375 32.891 32.500 0.027 0.000 0.898 191 K HN 0.636 nan 8.250 nan 0.000 0.492 192 D N -2.501 117.910 120.400 0.018 0.000 1.979 192 D HA 0.070 4.712 4.640 0.003 0.000 0.399 192 D C 0.399 176.705 176.300 0.010 0.000 1.016 192 D CA 0.690 54.698 54.000 0.012 0.000 0.928 192 D CB 1.291 42.097 40.800 0.011 0.000 1.739 192 D HN 0.154 nan 8.370 nan 0.000 0.537 193 G N 0.511 109.318 108.800 0.012 0.000 4.636 193 G HA2 0.156 4.117 3.960 0.003 0.000 0.212 193 G HA3 0.156 4.117 3.960 0.003 0.000 0.212 193 G C -0.288 174.617 174.900 0.008 0.000 0.829 193 G CA -0.434 44.670 45.100 0.007 0.000 0.833 193 G HN 0.011 nan 8.290 nan 0.000 0.510 194 K N 0.381 120.792 120.400 0.018 0.000 2.477 194 K HA 0.582 4.904 4.320 0.003 0.000 0.255 194 K C -0.542 176.086 176.600 0.046 0.000 0.952 194 K CA -0.809 55.493 56.287 0.025 0.000 0.826 194 K CB 2.536 35.053 32.500 0.029 0.000 1.331 194 K HN 0.001 nan 8.250 nan 0.000 0.437 195 L N 1.873 123.131 121.223 0.057 0.000 2.397 195 L HA 0.244 4.586 4.340 0.003 0.000 0.271 195 L C 0.139 177.119 176.870 0.184 0.000 1.148 195 L CA 0.229 55.150 54.840 0.136 0.000 0.825 195 L CB 1.044 43.163 42.059 0.100 0.000 1.117 195 L HN 0.747 nan 8.230 nan 0.000 0.456 196 S N 1.012 116.849 115.700 0.228 0.000 2.533 196 S HA 0.492 4.964 4.470 0.003 0.000 0.271 196 S C -0.932 173.706 174.600 0.064 0.000 1.143 196 S CA -0.971 57.308 58.200 0.132 0.000 0.891 196 S CB 1.635 64.880 63.200 0.074 0.000 1.105 196 S HN 0.150 nan 8.310 nan 0.000 0.468 197 V N 3.331 123.223 119.914 -0.036 0.000 2.389 197 V HA 0.347 4.469 4.120 0.003 0.000 0.264 197 V C 1.198 177.249 176.094 -0.072 0.000 1.049 197 V CA -0.090 62.123 62.300 -0.145 0.000 0.932 197 V CB 0.722 32.435 31.823 -0.183 0.000 1.011 197 V HN 1.058 nan 8.190 nan 0.000 0.475 198 K N 3.401 123.763 120.400 -0.063 0.000 2.308 198 K HA 0.166 4.488 4.320 0.003 0.000 0.197 198 K C 0.449 177.024 176.600 -0.041 0.000 1.049 198 K CA 0.249 56.517 56.287 -0.032 0.000 0.991 198 K CB 0.343 32.837 32.500 -0.010 0.000 0.836 198 K HN 0.620 nan 8.250 nan 0.000 0.500 199 N N 0.676 119.334 118.700 -0.070 0.000 2.558 199 N HA 0.032 4.774 4.740 0.003 0.000 0.285 199 N C -0.562 174.880 175.510 -0.113 0.000 1.112 199 N CA -0.138 52.871 53.050 -0.069 0.000 0.857 199 N CB 1.643 40.102 38.487 -0.048 0.000 1.376 199 N HN 0.013 nan 8.380 nan 0.000 0.526 200 E N 2.646 122.777 120.200 -0.116 0.000 2.170 200 E HA 0.087 4.438 4.350 0.003 0.000 0.191 200 E C 0.960 177.447 176.600 -0.189 0.000 0.981 200 E CA 0.561 56.863 56.400 -0.163 0.000 0.830 200 E CB 0.242 29.857 29.700 -0.142 0.000 0.775 200 E HN 0.628 nan 8.360 nan 0.000 0.470 201 L N 0.391 121.521 121.223 -0.156 0.000 2.191 201 L HA -0.094 4.247 4.340 0.003 0.000 0.212 201 L C 2.457 179.254 176.870 -0.122 0.000 1.103 201 L CA 0.907 55.647 54.840 -0.165 0.000 0.769 201 L CB -0.291 41.721 42.059 -0.078 0.000 0.908 201 L HN 0.157 nan 8.230 nan 0.000 0.438 202 A N -1.134 121.627 122.820 -0.097 0.000 2.121 202 A HA -0.138 4.184 4.320 0.003 0.000 0.218 202 A C 1.405 178.946 177.584 -0.072 0.000 1.154 202 A CA 0.335 52.329 52.037 -0.072 0.000 0.679 202 A CB -0.732 18.233 19.000 -0.057 0.000 0.795 202 A HN 0.497 nan 8.150 nan 0.000 0.458 203 C N 0.640 119.881 119.300 -0.099 0.000 2.657 203 C HA 0.526 4.987 4.460 0.003 0.000 0.404 203 C C 1.522 176.476 174.990 -0.061 0.000 1.291 203 C CA 0.543 59.513 59.018 -0.080 0.000 2.218 203 C CB 0.143 27.819 27.740 -0.106 0.000 2.687 203 C HN 0.728 nan 8.230 nan 0.000 0.634 204 T N 2.995 117.529 114.554 -0.033 0.000 2.213 204 T HA 0.270 4.621 4.350 0.003 0.000 0.184 204 T C 0.694 175.391 174.700 -0.005 0.000 0.716 204 T CA 0.054 62.138 62.100 -0.027 0.000 1.296 204 T CB -0.135 68.712 68.868 -0.034 0.000 2.422 204 T HN 0.570 nan 8.240 nan 0.000 0.446 205 L N 0.643 121.859 121.223 -0.012 0.000 2.115 205 L HA 0.259 4.601 4.340 0.003 0.000 0.200 205 L C 2.635 179.512 176.870 0.012 0.000 1.094 205 L CA 1.783 56.628 54.840 0.008 0.000 0.769 205 L CB -0.798 41.258 42.059 -0.005 0.000 0.931 205 L HN 1.141 nan 8.230 nan 0.000 0.455 206 C N 0.111 119.412 119.300 0.002 0.000 5.885 206 C HA -0.481 3.980 4.460 0.003 0.000 0.328 206 C C 1.759 176.751 174.990 0.004 0.000 2.433 206 C CA 2.406 61.428 59.018 0.007 0.000 2.197 206 C CB -1.692 26.061 27.740 0.021 0.000 3.236 206 C HN 0.880 nan 8.230 nan 0.000 0.260 207 E N -0.947 119.263 120.200 0.018 0.000 3.801 207 E HA -0.236 4.116 4.350 0.003 0.000 0.319 207 E C 0.587 177.167 176.600 -0.034 0.000 0.784 207 E CA 0.832 57.235 56.400 0.004 0.000 1.183 207 E CB -1.281 28.413 29.700 -0.009 0.000 1.601 207 E HN 0.864 nan 8.360 nan 0.000 0.441 208 E N -0.445 119.743 120.200 -0.019 0.000 2.338 208 E HA -0.138 4.214 4.350 0.003 0.000 0.197 208 E C 2.066 178.661 176.600 -0.008 0.000 1.007 208 E CA 1.325 57.689 56.400 -0.060 0.000 0.849 208 E CB -0.097 29.625 29.700 0.037 0.000 0.774 208 E HN 0.712 nan 8.360 nan 0.000 0.506 209 C N -1.146 118.185 119.300 0.053 0.000 2.467 209 C HA 0.148 4.609 4.460 0.003 0.000 0.279 209 C C 2.546 177.538 174.990 0.002 0.000 1.347 209 C CA -0.291 58.762 59.018 0.059 0.000 1.748 209 C CB -1.246 26.560 27.740 0.110 0.000 1.977 209 C HN 0.207 nan 8.230 nan 0.000 0.501 210 L N 1.061 122.275 121.223 -0.015 0.000 2.217 210 L HA -0.014 4.328 4.340 0.003 0.000 0.211 210 L C 3.088 179.904 176.870 -0.092 0.000 1.107 210 L CA 1.272 56.092 54.840 -0.033 0.000 0.783 210 L CB -0.526 41.523 42.059 -0.016 0.000 0.919 210 L HN 0.308 nan 8.230 nan 0.000 0.442 211 R N -0.225 120.154 120.500 -0.202 0.000 2.148 211 R HA -0.172 4.169 4.340 0.003 0.000 0.227 211 R C 1.584 177.647 176.300 -0.394 0.000 1.103 211 R CA 1.757 57.638 56.100 -0.365 0.000 0.983 211 R CB -0.385 29.572 30.300 -0.571 0.000 0.874 211 R HN 0.380 nan 8.270 nan 0.000 0.451 212 Y N -1.618 118.670 120.300 -0.020 0.000 2.507 212 Y HA 0.205 4.756 4.550 0.002 0.000 0.263 212 Y C 0.276 176.155 175.900 -0.036 0.000 1.093 212 Y CA -0.268 57.815 58.100 -0.027 0.000 1.285 212 Y CB 0.749 39.190 38.460 -0.032 0.000 1.115 212 Y HN 0.178 nan 8.280 nan 0.000 0.533 213 c N 0.053 118.694 118.600 0.069 0.000 2.919 213 c HA 0.504 5.076 4.570 0.003 0.000 0.337 213 c C -0.892 173.195 174.090 -0.004 0.000 1.039 213 c CA -1.806 54.535 56.329 0.021 0.000 1.373 213 c CB -1.082 41.425 42.510 -0.004 0.000 1.843 213 c HN 0.130 nan 8.230 nan 0.000 0.493 214 N N 1.349 120.047 118.700 -0.003 0.000 2.479 214 N HA 0.510 5.252 4.740 0.003 0.000 0.257 214 N C 1.463 176.972 175.510 -0.000 0.000 1.232 214 N CA 1.755 54.802 53.050 -0.005 0.000 0.920 214 N CB 0.671 39.156 38.487 -0.005 0.000 1.105 214 N HN 1.386 nan 8.380 nan 0.000 0.444 215 G N 0.320 109.123 108.800 0.005 0.000 2.609 215 G HA2 -0.342 3.620 3.960 0.003 0.000 0.235 215 G HA3 -0.342 3.620 3.960 0.003 0.000 0.235 215 G C 0.930 175.839 174.900 0.015 0.000 1.177 215 G CA 0.592 45.698 45.100 0.010 0.000 0.707 215 G HN 0.468 nan 8.290 nan 0.000 0.513 216 L N 0.517 121.744 121.223 0.006 0.000 2.353 216 L HA 0.256 4.598 4.340 0.003 0.000 0.220 216 L C 1.133 178.019 176.870 0.026 0.000 1.133 216 L CA 0.755 55.599 54.840 0.005 0.000 0.798 216 L CB -0.203 41.844 42.059 -0.020 0.000 0.922 216 L HN 0.340 nan 8.230 nan 0.000 0.445 217 I N -0.691 119.902 120.570 0.039 0.000 2.465 217 I HA 0.320 4.492 4.170 0.003 0.000 0.291 217 I C -0.009 176.164 176.117 0.093 0.000 1.014 217 I CA -0.469 60.892 61.300 0.101 0.000 1.093 217 I CB 2.225 40.304 38.000 0.131 0.000 1.267 217 I HN -0.068 nan 8.210 nan 0.000 0.431 218 R N 6.719 127.280 120.500 0.102 0.000 2.387 218 R HA 0.757 5.099 4.340 0.003 0.000 0.314 218 R C -1.564 174.781 176.300 0.075 0.000 0.958 218 R CA -0.478 55.666 56.100 0.074 0.000 0.846 218 R CB 1.137 31.471 30.300 0.057 0.000 1.147 218 R HN 0.605 nan 8.270 nan 0.000 0.447 219 I N 3.129 123.737 120.570 0.064 0.000 2.509 219 I HA 0.399 4.571 4.170 0.003 0.000 0.293 219 I C -0.606 175.544 176.117 0.054 0.000 1.020 219 I CA -0.551 60.782 61.300 0.057 0.000 1.088 219 I CB 2.255 40.292 38.000 0.062 0.000 1.267 219 I HN 0.741 nan 8.210 nan 0.000 0.430 220 S N 2.472 118.205 115.700 0.054 0.000 2.570 220 S HA 0.603 5.075 4.470 0.003 0.000 0.270 220 S C -0.679 173.967 174.600 0.077 0.000 1.149 220 S CA -0.866 57.370 58.200 0.060 0.000 0.837 220 S CB 1.708 64.935 63.200 0.045 0.000 1.124 220 S HN 0.642 nan 8.310 nan 0.000 0.465 221 S N 0.985 116.731 115.700 0.076 0.000 2.457 221 S HA 0.615 5.086 4.470 0.003 0.000 0.289 221 S C -0.101 174.500 174.600 0.001 0.000 1.163 221 S CA -0.675 57.566 58.200 0.068 0.000 1.078 221 S CB 0.529 63.734 63.200 0.007 0.000 0.987 221 S HN 0.859 nan 8.310 nan 0.000 0.482 222 V N 3.776 123.708 119.914 0.029 0.000 2.555 222 V HA 0.176 4.298 4.120 0.003 0.000 0.286 222 V C 0.893 176.909 176.094 -0.130 0.000 1.044 222 V CA -0.607 61.687 62.300 -0.010 0.000 1.026 222 V CB 0.408 32.271 31.823 0.067 0.000 0.981 222 V HN 0.871 nan 8.190 nan 0.000 0.480 223 E N 3.483 123.617 120.200 -0.110 0.000 2.868 223 E HA -0.101 4.251 4.350 0.003 0.000 0.246 223 E C 0.469 176.954 176.600 -0.190 0.000 0.962 223 E CA 0.639 56.963 56.400 -0.126 0.000 0.955 223 E CB -0.129 29.527 29.700 -0.074 0.000 0.903 223 E HN 0.827 nan 8.360 nan 0.000 0.524 224 D N 2.055 122.308 120.400 -0.245 0.000 2.955 224 D HA -0.218 4.424 4.640 0.003 0.000 0.226 224 D C -0.524 175.474 176.300 -0.504 0.000 1.178 224 D CA 1.164 55.013 54.000 -0.251 0.000 0.808 224 D CB -0.630 40.169 40.800 -0.003 0.000 1.099 224 D HN 0.314 nan 8.370 nan 0.000 0.421 225 K N 0.508 120.463 120.400 -0.743 0.000 2.293 225 K HA 0.505 4.827 4.320 0.003 0.000 0.267 225 K C -0.877 175.395 176.600 -0.547 0.000 1.010 225 K CA -0.528 55.473 56.287 -0.477 0.000 0.875 225 K CB 1.101 33.422 32.500 -0.297 0.000 1.106 225 K HN 0.093 nan 8.250 nan 0.000 0.450 226 Y N 2.136 122.602 120.300 0.277 0.000 2.492 226 Y HA 0.383 4.935 4.550 0.003 0.000 0.346 226 Y C 0.023 176.130 175.900 0.345 0.000 0.997 226 Y CA -1.381 56.900 58.100 0.302 0.000 1.025 226 Y CB 1.440 40.026 38.460 0.210 0.000 1.263 226 Y HN 0.237 nan 8.280 nan 0.000 0.454 227 I N 4.254 125.090 120.570 0.443 0.000 2.342 227 I HA 0.280 4.452 4.170 0.003 0.000 0.291 227 I C -0.401 175.885 176.117 0.282 0.000 1.010 227 I CA -0.390 61.113 61.300 0.340 0.000 1.308 227 I CB 1.121 39.264 38.000 0.238 0.000 1.400 227 I HN 0.560 nan 8.210 nan 0.000 0.488 228 L N 6.946 128.351 121.223 0.304 0.000 2.346 228 L HA 0.512 4.853 4.340 0.003 0.000 0.274 228 L C -0.583 176.382 176.870 0.159 0.000 1.007 228 L CA -0.304 54.670 54.840 0.224 0.000 0.818 228 L CB 1.837 44.096 42.059 0.333 0.000 1.284 228 L HN 0.603 nan 8.230 nan 0.000 0.424 229 E N 5.315 125.573 120.200 0.096 0.000 2.256 229 E HA 0.563 4.914 4.350 0.003 0.000 0.268 229 E C -1.503 175.125 176.600 0.047 0.000 0.877 229 E CA -0.566 55.874 56.400 0.066 0.000 0.757 229 E CB 2.611 32.333 29.700 0.037 0.000 1.183 229 E HN 0.464 nan 8.360 nan 0.000 0.418 230 L N 1.812 123.064 121.223 0.049 0.000 2.354 230 L HA 0.569 4.910 4.340 0.003 0.000 0.264 230 L C -0.674 176.215 176.870 0.032 0.000 1.008 230 L CA -0.701 54.161 54.840 0.037 0.000 0.819 230 L CB 2.351 44.437 42.059 0.045 0.000 1.339 230 L HN 0.597 nan 8.230 nan 0.000 0.420 231 E N 1.535 121.748 120.200 0.022 0.000 2.361 231 E HA 0.219 4.570 4.350 0.003 0.000 0.270 231 E C -0.974 175.636 176.600 0.015 0.000 0.911 231 E CA -0.349 56.063 56.400 0.019 0.000 0.818 231 E CB 1.611 31.317 29.700 0.009 0.000 1.332 231 E HN 0.632 nan 8.360 nan 0.000 0.402 232 S N 1.654 117.366 115.700 0.021 0.000 2.585 232 S HA 0.078 4.550 4.470 0.003 0.000 0.273 232 S C 1.356 175.961 174.600 0.008 0.000 1.339 232 S CA -0.184 58.026 58.200 0.017 0.000 1.028 232 S CB 1.453 64.668 63.200 0.024 0.000 0.906 232 S HN 0.548 nan 8.310 nan 0.000 0.528 233 V N -0.454 119.462 119.914 0.003 0.000 3.129 233 V HA 0.488 4.610 4.120 0.003 0.000 0.259 233 V C 1.497 177.582 176.094 -0.014 0.000 1.116 233 V CA 1.006 63.300 62.300 -0.009 0.000 1.127 233 V CB -1.101 30.712 31.823 -0.015 0.000 0.742 233 V HN 1.513 nan 8.190 nan 0.000 0.474 234 G N -0.678 108.119 108.800 -0.006 0.000 2.551 234 G HA2 -0.206 3.755 3.960 0.003 0.000 0.186 234 G HA3 -0.206 3.755 3.960 0.003 0.000 0.186 234 G C 0.875 175.774 174.900 -0.001 0.000 1.002 234 G CA 0.384 45.479 45.100 -0.009 0.000 0.723 234 G HN 0.428 nan 8.290 nan 0.000 0.481 235 S N -0.097 115.607 115.700 0.008 0.000 2.345 235 S HA 0.274 4.746 4.470 0.003 0.000 0.220 235 S C 0.933 175.554 174.600 0.035 0.000 1.031 235 S CA 1.025 59.242 58.200 0.028 0.000 0.996 235 S CB 0.008 63.232 63.200 0.041 0.000 0.882 235 S HN 0.337 nan 8.310 nan 0.000 0.445 236 L N 0.709 121.951 121.223 0.033 0.000 2.286 236 L HA 0.461 4.802 4.340 0.003 0.000 0.265 236 L C -0.315 176.576 176.870 0.035 0.000 1.012 236 L CA -0.617 54.246 54.840 0.038 0.000 0.818 236 L CB 0.845 42.930 42.059 0.043 0.000 1.337 236 L HN -0.158 nan 8.230 nan 0.000 0.438 237 K N 1.982 122.405 120.400 0.039 0.000 2.156 237 K HA 0.330 4.652 4.320 0.003 0.000 0.271 237 K C -1.905 174.720 176.600 0.042 0.000 0.995 237 K CA -2.054 54.255 56.287 0.036 0.000 0.890 237 K CB 1.210 33.730 32.500 0.035 0.000 1.073 237 K HN 0.226 nan 8.250 nan 0.000 0.454 238 P HA -0.202 nan 4.420 nan 0.000 0.221 238 P C 0.612 177.940 177.300 0.048 0.000 1.145 238 P CA 1.288 64.415 63.100 0.045 0.000 0.795 238 P CB 0.325 32.052 31.700 0.045 0.000 0.775 239 E N -0.054 120.172 120.200 0.044 0.000 2.511 239 E HA -0.130 4.222 4.350 0.003 0.000 0.196 239 E C 1.837 178.467 176.600 0.050 0.000 1.066 239 E CA 0.547 56.972 56.400 0.042 0.000 0.871 239 E CB -0.296 29.424 29.700 0.033 0.000 0.863 239 E HN 0.195 nan 8.360 nan 0.000 0.520 240 R N 0.716 121.251 120.500 0.058 0.000 2.191 240 R HA 0.293 4.635 4.340 0.003 0.000 0.196 240 R C 2.156 178.508 176.300 0.085 0.000 0.991 240 R CA 0.292 56.435 56.100 0.072 0.000 1.075 240 R CB -0.275 30.069 30.300 0.073 0.000 1.040 240 R HN 0.103 nan 8.270 nan 0.000 0.526 241 I N 0.739 121.355 120.570 0.076 0.000 2.179 241 I HA -0.284 3.888 4.170 0.003 0.000 0.242 241 I C 1.760 177.928 176.117 0.085 0.000 1.088 241 I CA 1.351 62.699 61.300 0.080 0.000 1.357 241 I CB -0.234 37.803 38.000 0.061 0.000 1.051 241 I HN 0.131 nan 8.210 nan 0.000 0.409 242 L N -0.182 121.086 121.223 0.075 0.000 2.079 242 L HA -0.235 4.106 4.340 0.003 0.000 0.210 242 L C 2.498 179.419 176.870 0.086 0.000 1.081 242 L CA 0.976 55.863 54.840 0.078 0.000 0.752 242 L CB -0.552 41.551 42.059 0.073 0.000 0.896 242 L HN 0.308 nan 8.230 nan 0.000 0.433 243 L N -0.466 120.809 121.223 0.087 0.000 2.005 243 L HA -0.145 4.197 4.340 0.003 0.000 0.207 243 L C 2.457 179.396 176.870 0.115 0.000 1.072 243 L CA 1.798 56.694 54.840 0.092 0.000 0.744 243 L CB -0.534 41.575 42.059 0.083 0.000 0.895 243 L HN 0.147 nan 8.230 nan 0.000 0.433 244 E N 0.003 120.288 120.200 0.143 0.000 2.347 244 E HA -0.055 4.297 4.350 0.003 0.000 0.196 244 E C 2.067 178.786 176.600 0.199 0.000 1.008 244 E CA 0.900 57.422 56.400 0.204 0.000 0.852 244 E CB -0.172 29.694 29.700 0.277 0.000 0.783 244 E HN 0.664 nan 8.360 nan 0.000 0.505 245 A N 0.990 123.898 122.820 0.147 0.000 1.898 245 A HA 0.042 4.363 4.320 0.003 0.000 0.214 245 A C 2.432 180.079 177.584 0.105 0.000 1.183 245 A CA 1.433 53.547 52.037 0.128 0.000 0.622 245 A CB -0.763 18.284 19.000 0.078 0.000 0.824 245 A HN 0.311 nan 8.150 nan 0.000 0.444 246 G N -0.219 108.640 108.800 0.098 0.000 2.402 246 G HA2 -0.184 3.778 3.960 0.003 0.000 0.216 246 G HA3 -0.184 3.778 3.960 0.003 0.000 0.216 246 G C 1.643 176.606 174.900 0.106 0.000 1.162 246 G CA 0.963 46.129 45.100 0.109 0.000 0.777 246 G HN 0.531 nan 8.290 nan 0.000 0.539 247 K N 0.921 121.379 120.400 0.098 0.000 2.147 247 K HA -0.082 4.240 4.320 0.003 0.000 0.205 247 K C 2.887 179.518 176.600 0.051 0.000 1.049 247 K CA 1.388 57.716 56.287 0.068 0.000 0.936 247 K CB -0.081 32.455 32.500 0.061 0.000 0.722 247 K HN 0.472 nan 8.250 nan 0.000 0.446 248 S N 0.607 116.358 115.700 0.086 0.000 2.453 248 S HA -0.036 4.436 4.470 0.003 0.000 0.231 248 S C 1.863 176.433 174.600 -0.050 0.000 1.005 248 S CA 0.479 58.705 58.200 0.043 0.000 0.949 248 S CB -0.157 63.126 63.200 0.139 0.000 0.774 248 S HN 0.062 nan 8.310 nan 0.000 0.510 249 I N 1.974 122.549 120.570 0.009 0.000 2.277 249 I HA 0.040 4.212 4.170 0.003 0.000 0.243 249 I C 2.376 178.501 176.117 0.013 0.000 1.094 249 I CA 0.776 62.079 61.300 0.005 0.000 1.393 249 I CB -1.182 36.860 38.000 0.071 0.000 1.078 249 I HN 0.311 nan 8.210 nan 0.000 0.417 250 I N 0.442 121.035 120.570 0.038 0.000 2.226 250 I HA -0.257 3.915 4.170 0.003 0.000 0.245 250 I C 2.754 178.866 176.117 -0.010 0.000 1.100 250 I CA 1.197 62.514 61.300 0.028 0.000 1.374 250 I CB -0.510 37.513 38.000 0.037 0.000 1.057 250 I HN 0.135 nan 8.210 nan 0.000 0.413 251 R N 0.967 121.448 120.500 -0.031 0.000 2.081 251 R HA -0.151 4.191 4.340 0.003 0.000 0.235 251 R C 2.316 178.575 176.300 -0.068 0.000 1.131 251 R CA 1.411 57.478 56.100 -0.055 0.000 0.960 251 R CB -0.136 30.122 30.300 -0.071 0.000 0.856 251 R HN 0.376 nan 8.270 nan 0.000 0.436 252 K N 0.003 120.347 120.400 -0.094 0.000 2.062 252 K HA -0.091 4.230 4.320 0.003 0.000 0.205 252 K C 1.970 178.533 176.600 -0.063 0.000 1.051 252 K CA 0.884 57.105 56.287 -0.111 0.000 0.941 252 K CB -0.124 32.265 32.500 -0.185 0.000 0.719 252 K HN 0.023 nan 8.250 nan 0.000 0.440 253 I N 1.576 122.125 120.570 -0.036 0.000 2.454 253 I HA -0.218 3.954 4.170 0.003 0.000 0.254 253 I C 2.064 178.174 176.117 -0.011 0.000 1.156 253 I CA 1.382 62.676 61.300 -0.010 0.000 1.433 253 I CB 0.053 38.065 38.000 0.019 0.000 1.082 253 I HN 0.108 nan 8.210 nan 0.000 0.432 254 E N 0.062 120.251 120.200 -0.018 0.000 2.122 254 E HA -0.182 4.169 4.350 0.003 0.000 0.190 254 E C 2.115 178.702 176.600 -0.022 0.000 0.977 254 E CA 0.859 57.249 56.400 -0.018 0.000 0.820 254 E CB -0.086 29.602 29.700 -0.020 0.000 0.770 254 E HN 0.470 nan 8.360 nan 0.000 0.462 255 E N -0.320 119.861 120.200 -0.031 0.000 2.152 255 E HA -0.154 4.197 4.350 0.003 0.000 0.192 255 E C 1.922 178.506 176.600 -0.026 0.000 0.983 255 E CA 0.603 56.984 56.400 -0.031 0.000 0.818 255 E CB 0.019 29.694 29.700 -0.042 0.000 0.758 255 E HN 0.235 nan 8.360 nan 0.000 0.467 256 L N 1.257 122.464 121.223 -0.027 0.000 2.093 256 L HA -0.122 4.219 4.340 0.003 0.000 0.208 256 L C 2.113 178.975 176.870 -0.013 0.000 1.085 256 L CA 1.890 56.718 54.840 -0.020 0.000 0.755 256 L CB -0.212 41.835 42.059 -0.019 0.000 0.904 256 L HN 0.096 nan 8.230 nan 0.000 0.435 257 E N -1.080 119.113 120.200 -0.011 0.000 2.112 257 E HA -0.180 4.171 4.350 0.003 0.000 0.190 257 E C 2.026 178.621 176.600 -0.008 0.000 0.979 257 E CA 0.392 56.787 56.400 -0.008 0.000 0.814 257 E CB 0.037 29.733 29.700 -0.006 0.000 0.762 257 E HN 0.220 nan 8.360 nan 0.000 0.460 258 K N 0.991 121.385 120.400 -0.011 0.000 2.097 258 K HA -0.100 4.222 4.320 0.003 0.000 0.205 258 K C 1.682 178.277 176.600 -0.009 0.000 1.050 258 K CA 1.102 57.383 56.287 -0.010 0.000 0.938 258 K CB 0.078 32.570 32.500 -0.012 0.000 0.718 258 K HN 0.027 nan 8.250 nan 0.000 0.442 259 K N 0.397 120.791 120.400 -0.010 0.000 2.418 259 K HA 0.017 4.339 4.320 0.003 0.000 0.195 259 K C 1.980 178.577 176.600 -0.006 0.000 1.035 259 K CA 0.078 56.360 56.287 -0.008 0.000 1.003 259 K CB 0.173 32.667 32.500 -0.009 0.000 0.793 259 K HN 0.054 nan 8.250 nan 0.000 0.494 260 L N 0.724 121.943 121.223 -0.006 0.000 2.095 260 L HA -0.109 4.233 4.340 0.003 0.000 0.204 260 L C 2.016 178.884 176.870 -0.003 0.000 1.080 260 L CA 0.691 55.528 54.840 -0.004 0.000 0.759 260 L CB 0.064 42.120 42.059 -0.004 0.000 0.914 260 L HN 0.004 nan 8.230 nan 0.000 0.439 261 V N -3.972 115.940 119.914 -0.004 0.000 2.970 261 V HA -0.102 4.020 4.120 0.003 0.000 0.260 261 V C 1.803 177.896 176.094 -0.003 0.000 1.100 261 V CA 1.278 63.576 62.300 -0.003 0.000 1.122 261 V CB -0.602 31.219 31.823 -0.004 0.000 0.721 261 V HN 0.454 nan 8.190 nan 0.000 0.483 262 E N 0.556 120.755 120.200 -0.003 0.000 2.299 262 E HA 0.128 4.479 4.350 0.003 0.000 0.193 262 E C 0.258 176.857 176.600 -0.002 0.000 0.998 262 E CA 0.556 56.955 56.400 -0.003 0.000 0.851 262 E CB 0.567 30.265 29.700 -0.003 0.000 0.795 262 E HN 0.572 nan 8.360 nan 0.000 0.492 263 V N 2.888 122.801 119.914 -0.002 0.000 2.276 263 V HA 0.196 4.317 4.120 0.003 0.000 0.268 263 V C -0.253 175.841 176.094 -0.001 0.000 1.032 263 V CA -0.364 61.935 62.300 -0.001 0.000 0.810 263 V CB 0.476 32.299 31.823 -0.001 0.000 1.060 263 V HN 0.085 nan 8.190 nan 0.000 0.446 264 I N 0.000 120.570 120.570 -0.001 0.000 2.984 264 I HA 0.000 4.172 4.170 0.003 0.000 0.288 264 I CA 0.000 61.300 61.300 -0.001 0.000 1.566 264 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494