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 1ydv_1_B DATA FIRST_RESID 3 DATA SEQUENCE RKYFVAANWK CNGTLESIKS LTNSFNNLDF DPSKLDVVVF PVSVHYDHTR DATA SEQUENCE KLLQSKFSTG IQNVSKFGNG SYTGEVSAEI AKDLNIEYVI IGHFERRKYF DATA SEQUENCE HETDEDVREK LQASLKNNLK AVVCFGESLE QREQNKTIEV ITKQVKAFVD DATA SEQUENCE LIDNFDNVIL VYEPLWAIGT GKTATPEQAQ LVHKEIRKIV KDTCGEKQAN DATA SEQUENCE QIRILYGGSV NTENCSSLIQ QEDIDGFLVG NASLKESFVD IIKSAM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.263 176.300 -0.061 0.000 0.893 3 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 3 R CB 0.000 30.330 30.300 0.050 0.000 0.687 4 K N 2.010 122.416 120.400 0.010 0.000 2.298 4 K HA 0.231 4.549 4.320 -0.002 0.000 0.280 4 K C -0.388 176.286 176.600 0.122 0.000 1.032 4 K CA -0.358 55.931 56.287 0.004 0.000 0.958 4 K CB 0.409 32.957 32.500 0.080 0.000 0.978 4 K HN 0.275 nan 8.250 nan 0.000 0.472 5 Y N 1.354 121.686 120.300 0.053 0.000 2.426 5 Y HA 0.105 4.654 4.550 -0.002 0.000 0.344 5 Y C -0.048 175.921 175.900 0.115 0.000 1.256 5 Y CA -0.354 57.772 58.100 0.042 0.000 1.451 5 Y CB 0.253 38.693 38.460 -0.033 0.000 1.342 5 Y HN 0.398 nan 8.280 nan 0.000 0.600 6 F N 1.340 121.354 119.950 0.105 0.000 2.617 6 F HA 0.559 5.085 4.527 -0.002 0.000 0.325 6 F C -1.595 174.207 175.800 0.003 0.000 1.179 6 F CA -0.999 57.023 58.000 0.036 0.000 0.965 6 F CB 0.972 40.004 39.000 0.053 0.000 1.232 6 F HN 0.074 nan 8.300 nan 0.000 0.461 7 V N 5.473 125.364 119.914 -0.039 0.000 2.409 7 V HA 0.844 4.963 4.120 -0.002 0.000 0.291 7 V C -0.332 175.802 176.094 0.067 0.000 1.020 7 V CA -0.619 61.758 62.300 0.128 0.000 0.848 7 V CB 1.220 33.068 31.823 0.043 0.000 0.990 7 V HN 0.923 nan 8.190 nan 0.000 0.430 8 A N 3.891 126.892 122.820 0.302 0.000 2.355 8 A HA 0.925 5.243 4.320 -0.002 0.000 0.317 8 A C -0.038 177.724 177.584 0.297 0.000 1.094 8 A CA -0.461 51.748 52.037 0.287 0.000 0.764 8 A CB 1.564 20.884 19.000 0.533 0.000 1.230 8 A HN 1.282 nan 8.150 nan 0.000 0.448 9 A N 2.562 125.453 122.820 0.119 0.000 2.253 9 A HA 0.550 4.869 4.320 -0.002 0.000 0.316 9 A C -0.171 177.362 177.584 -0.084 0.000 1.327 9 A CA -0.559 51.373 52.037 -0.174 0.000 0.917 9 A CB -0.175 18.480 19.000 -0.574 0.000 1.162 9 A HN 0.719 nan 8.150 nan 0.000 0.535 10 N N 2.996 121.720 118.700 0.040 0.000 2.500 10 N HA 0.141 4.880 4.740 -0.002 0.000 0.236 10 N C 0.116 175.722 175.510 0.161 0.000 1.022 10 N CA -0.662 52.439 53.050 0.084 0.000 0.935 10 N CB 0.195 38.709 38.487 0.045 0.000 1.147 10 N HN 0.678 nan 8.380 nan 0.000 0.512 11 W N 3.460 124.778 121.300 0.030 0.000 2.699 11 W HA 0.126 4.784 4.660 -0.002 0.000 0.249 11 W C 1.088 177.597 176.519 -0.017 0.000 1.280 11 W CA -0.235 57.102 57.345 -0.012 0.000 1.345 11 W CB -0.617 28.840 29.460 -0.005 0.000 1.128 11 W HN 0.552 nan 8.180 nan 0.000 0.642 12 K N -1.319 119.189 120.400 0.180 0.000 1.987 12 K HA -0.350 3.968 4.320 -0.002 0.000 0.206 12 K C 0.227 176.878 176.600 0.086 0.000 1.587 12 K CA 1.354 57.675 56.287 0.057 0.000 0.589 12 K CB -1.574 30.931 32.500 0.008 0.000 0.682 12 K HN -0.000 nan 8.250 nan 0.000 0.876 13 C N 3.174 122.496 119.300 0.037 0.000 2.700 13 C HA 0.319 4.778 4.460 -0.002 0.000 0.529 13 C C -0.779 174.230 174.990 0.032 0.000 1.093 13 C CA -0.359 58.681 59.018 0.037 0.000 1.320 13 C CB -2.198 25.541 27.740 -0.001 0.000 1.478 13 C HN 0.349 nan 8.230 nan 0.000 0.598 14 N N 0.966 119.697 118.700 0.051 0.000 2.525 14 N HA 0.764 5.503 4.740 -0.002 0.000 0.270 14 N C -0.438 175.034 175.510 -0.064 0.000 1.321 14 N CA 0.563 53.600 53.050 -0.022 0.000 0.797 14 N CB 2.001 40.441 38.487 -0.077 0.000 1.529 14 N HN 0.764 nan 8.380 nan 0.000 0.491 15 G N -0.321 108.390 108.800 -0.147 0.000 2.539 15 G HA2 0.180 4.139 3.960 -0.002 0.000 0.686 15 G HA3 0.180 4.139 3.960 -0.002 0.000 0.686 15 G C -0.868 173.938 174.900 -0.158 0.000 1.258 15 G CA -0.365 44.573 45.100 -0.269 0.000 0.846 15 G HN 0.852 nan 8.290 nan 0.000 0.647 16 T N -1.180 113.239 114.554 -0.225 0.000 2.883 16 T HA 0.688 5.037 4.350 -0.002 0.000 0.296 16 T C 1.564 176.171 174.700 -0.156 0.000 1.117 16 T CA -0.269 61.769 62.100 -0.104 0.000 1.006 16 T CB 1.667 70.488 68.868 -0.079 0.000 1.191 16 T HN 0.845 nan 8.240 nan 0.000 0.508 17 L N 0.781 121.961 121.223 -0.072 0.000 2.079 17 L HA -0.092 4.247 4.340 -0.002 0.000 0.210 17 L C 3.016 179.890 176.870 0.006 0.000 1.081 17 L CA 1.775 56.564 54.840 -0.085 0.000 0.752 17 L CB -0.503 41.449 42.059 -0.178 0.000 0.896 17 L HN 0.848 nan 8.230 nan 0.000 0.433 18 E N 0.052 120.223 120.200 -0.049 0.000 2.076 18 E HA -0.155 4.194 4.350 -0.002 0.000 0.190 18 E C 2.143 178.683 176.600 -0.101 0.000 0.979 18 E CA 1.493 57.861 56.400 -0.052 0.000 0.807 18 E CB -0.408 29.259 29.700 -0.054 0.000 0.761 18 E HN 0.511 nan 8.360 nan 0.000 0.454 19 S N 1.573 117.183 115.700 -0.151 0.000 2.382 19 S HA -0.087 4.382 4.470 -0.002 0.000 0.228 19 S C 2.248 176.667 174.600 -0.300 0.000 1.027 19 S CA 0.891 58.960 58.200 -0.218 0.000 0.991 19 S CB -0.732 62.318 63.200 -0.249 0.000 0.823 19 S HN 0.250 nan 8.310 nan 0.000 0.469 20 I N 1.509 121.893 120.570 -0.309 0.000 2.394 20 I HA -0.119 4.050 4.170 -0.002 0.000 0.251 20 I C 2.847 178.811 176.117 -0.255 0.000 1.136 20 I CA 1.236 62.324 61.300 -0.354 0.000 1.425 20 I CB -0.269 37.581 38.000 -0.250 0.000 1.079 20 I HN 0.329 nan 8.210 nan 0.000 0.425 21 K N 0.723 121.032 120.400 -0.152 0.000 2.025 21 K HA -0.131 4.187 4.320 -0.002 0.000 0.207 21 K C 2.316 178.823 176.600 -0.155 0.000 1.049 21 K CA 1.592 57.798 56.287 -0.135 0.000 0.933 21 K CB 0.075 32.547 32.500 -0.046 0.000 0.714 21 K HN 0.167 nan 8.250 nan 0.000 0.438 22 S N 1.425 117.032 115.700 -0.155 0.000 2.356 22 S HA -0.151 4.318 4.470 -0.002 0.000 0.223 22 S C 1.782 176.260 174.600 -0.202 0.000 1.032 22 S CA 0.942 59.056 58.200 -0.144 0.000 1.005 22 S CB -0.267 62.858 63.200 -0.126 0.000 0.867 22 S HN 0.180 nan 8.310 nan 0.000 0.449 23 L N 2.110 123.144 121.223 -0.316 0.000 1.976 23 L HA -0.130 4.208 4.340 -0.002 0.000 0.209 23 L C 2.765 179.227 176.870 -0.680 0.000 1.071 23 L CA 2.416 56.944 54.840 -0.519 0.000 0.746 23 L CB -1.588 40.072 42.059 -0.665 0.000 0.890 23 L HN 0.522 nan 8.230 nan 0.000 0.432 24 T N -3.281 110.965 114.554 -0.513 0.000 2.897 24 T HA -0.200 4.149 4.350 -0.002 0.000 0.271 24 T C 1.885 176.478 174.700 -0.178 0.000 1.084 24 T CA 1.399 63.273 62.100 -0.376 0.000 1.123 24 T CB -0.648 68.071 68.868 -0.249 0.000 0.865 24 T HN 0.294 nan 8.240 nan 0.000 0.496 25 N N 1.380 119.994 118.700 -0.143 0.000 2.106 25 N HA -0.019 4.720 4.740 -0.002 0.000 0.188 25 N C 2.081 177.615 175.510 0.040 0.000 1.029 25 N CA 1.485 54.509 53.050 -0.042 0.000 0.848 25 N CB -0.598 37.859 38.487 -0.050 0.000 1.007 25 N HN 0.466 nan 8.380 nan 0.000 0.423 26 S N 0.027 115.755 115.700 0.047 0.000 2.402 26 S HA -0.022 4.447 4.470 -0.002 0.000 0.229 26 S C 1.606 176.438 174.600 0.386 0.000 1.021 26 S CA 0.545 58.853 58.200 0.180 0.000 0.974 26 S CB -0.293 63.017 63.200 0.183 0.000 0.800 26 S HN 0.273 nan 8.310 nan 0.000 0.484 27 F N 2.421 122.430 119.950 0.098 0.000 2.234 27 F HA 0.055 4.580 4.527 -0.002 0.000 0.299 27 F C 2.083 178.067 175.800 0.307 0.000 1.087 27 F CA 0.176 58.281 58.000 0.174 0.000 1.340 27 F CB -1.165 37.803 39.000 -0.053 0.000 1.031 27 F HN 0.171 nan 8.300 nan 0.000 0.500 28 N N 0.363 119.285 118.700 0.370 0.000 2.512 28 N HA -0.114 4.625 4.740 -0.002 0.000 0.183 28 N C 1.300 176.957 175.510 0.246 0.000 1.073 28 N CA 0.522 53.768 53.050 0.326 0.000 0.911 28 N CB -0.679 37.908 38.487 0.167 0.000 0.964 28 N HN 0.450 nan 8.380 nan 0.000 0.447 29 N N -0.135 118.699 118.700 0.224 0.000 2.270 29 N HA -0.057 4.682 4.740 -0.002 0.000 0.181 29 N C 0.179 175.783 175.510 0.157 0.000 1.016 29 N CA -0.112 53.032 53.050 0.155 0.000 0.870 29 N CB 0.168 38.735 38.487 0.133 0.000 0.979 29 N HN 0.069 nan 8.380 nan 0.000 0.431 30 L N 1.895 123.255 121.223 0.228 0.000 2.477 30 L HA 0.057 4.396 4.340 -0.002 0.000 0.272 30 L C -0.525 176.456 176.870 0.185 0.000 1.157 30 L CA 0.241 55.212 54.840 0.218 0.000 0.889 30 L CB 0.398 42.623 42.059 0.275 0.000 1.158 30 L HN -0.013 nan 8.230 nan 0.000 0.473 31 D N 5.174 125.639 120.400 0.108 0.000 2.373 31 D HA 0.432 5.071 4.640 -0.002 0.000 0.227 31 D C -0.952 175.383 176.300 0.059 0.000 1.091 31 D CA -0.194 53.808 54.000 0.004 0.000 0.840 31 D CB 0.246 41.042 40.800 -0.006 0.000 1.060 31 D HN 0.301 nan 8.370 nan 0.000 0.502 32 F N 0.915 120.797 119.950 -0.114 0.000 2.629 32 F HA 0.514 5.040 4.527 -0.002 0.000 0.316 32 F C -0.844 174.882 175.800 -0.123 0.000 1.081 32 F CA -1.314 56.611 58.000 -0.125 0.000 0.954 32 F CB 1.194 40.091 39.000 -0.171 0.000 1.337 32 F HN -0.010 nan 8.300 nan 0.000 0.474 33 D N 3.162 123.612 120.400 0.083 0.000 2.443 33 D HA 0.296 4.935 4.640 -0.002 0.000 0.221 33 D C -1.720 174.628 176.300 0.080 0.000 1.097 33 D CA -2.386 51.609 54.000 -0.008 0.000 0.865 33 D CB 1.712 42.517 40.800 0.008 0.000 1.034 33 D HN 0.334 nan 8.370 nan 0.000 0.511 34 P HA -0.132 nan 4.420 nan 0.000 0.225 34 P C 1.004 178.337 177.300 0.054 0.000 1.148 34 P CA 0.613 63.758 63.100 0.075 0.000 0.779 34 P CB 0.202 31.887 31.700 -0.025 0.000 0.780 35 S N -1.222 114.493 115.700 0.026 0.000 2.562 35 S HA 0.091 4.560 4.470 -0.002 0.000 0.221 35 S C 1.604 176.221 174.600 0.028 0.000 0.975 35 S CA 0.254 58.469 58.200 0.025 0.000 0.918 35 S CB -0.429 62.777 63.200 0.009 0.000 0.772 35 S HN 0.214 nan 8.310 nan 0.000 0.531 36 K N -0.394 120.027 120.400 0.035 0.000 2.435 36 K HA 0.397 4.716 4.320 -0.002 0.000 0.199 36 K C -0.640 175.975 176.600 0.024 0.000 1.153 36 K CA -0.060 56.239 56.287 0.020 0.000 0.974 36 K CB 0.533 33.041 32.500 0.013 0.000 0.997 36 K HN 0.316 nan 8.250 nan 0.000 0.547 37 L N 1.500 122.753 121.223 0.050 0.000 2.470 37 L HA 0.382 4.721 4.340 -0.002 0.000 0.268 37 L C -2.018 174.843 176.870 -0.014 0.000 0.964 37 L CA -0.508 54.343 54.840 0.019 0.000 0.839 37 L CB 1.947 43.990 42.059 -0.027 0.000 1.276 37 L HN -0.121 nan 8.230 nan 0.000 0.403 38 D N 4.313 124.675 120.400 -0.063 0.000 2.316 38 D HA 0.394 5.033 4.640 -0.002 0.000 0.245 38 D C -0.746 175.279 176.300 -0.458 0.000 1.171 38 D CA 0.259 54.135 54.000 -0.208 0.000 0.856 38 D CB 1.822 42.485 40.800 -0.228 0.000 1.090 38 D HN 0.303 nan 8.370 nan 0.000 0.476 39 V N 3.359 123.055 119.914 -0.363 0.000 2.378 39 V HA 0.368 4.487 4.120 -0.002 0.000 0.288 39 V C 0.125 176.075 176.094 -0.239 0.000 1.016 39 V CA -0.751 61.327 62.300 -0.370 0.000 0.840 39 V CB 1.912 33.429 31.823 -0.510 0.000 0.994 39 V HN 0.211 nan 8.190 nan 0.000 0.431 40 V N 5.170 124.875 119.914 -0.348 0.000 2.656 40 V HA 0.606 4.725 4.120 -0.002 0.000 0.307 40 V C -0.412 175.465 176.094 -0.362 0.000 1.051 40 V CA -0.827 61.240 62.300 -0.389 0.000 0.893 40 V CB 2.221 33.617 31.823 -0.712 0.000 0.999 40 V HN 0.593 nan 8.190 nan 0.000 0.426 41 V N 5.122 124.764 119.914 -0.453 0.000 2.495 41 V HA 0.656 4.775 4.120 -0.002 0.000 0.298 41 V C -1.386 174.283 176.094 -0.708 0.000 1.031 41 V CA -0.356 61.605 62.300 -0.565 0.000 0.871 41 V CB 1.590 33.071 31.823 -0.569 0.000 0.988 41 V HN 0.693 nan 8.190 nan 0.000 0.432 42 F N 8.777 128.498 119.950 -0.382 0.000 2.310 42 F HA 0.539 5.064 4.527 -0.002 0.000 0.365 42 F C -2.046 173.657 175.800 -0.162 0.000 1.080 42 F CA -2.205 55.693 58.000 -0.170 0.000 1.187 42 F CB 1.325 40.279 39.000 -0.076 0.000 1.465 42 F HN 0.410 nan 8.300 nan 0.000 0.496 43 P HA 0.236 nan 4.420 nan 0.000 0.281 43 P C -0.227 177.290 177.300 0.363 0.000 1.281 43 P CA -0.333 62.967 63.100 0.333 0.000 0.811 43 P CB 1.724 33.631 31.700 0.345 0.000 1.154 44 V N 1.183 121.349 119.914 0.420 0.000 2.872 44 V HA -0.083 4.035 4.120 -0.002 0.000 0.307 44 V C 2.353 178.582 176.094 0.225 0.000 1.072 44 V CA 1.085 63.552 62.300 0.277 0.000 1.148 44 V CB -0.010 31.974 31.823 0.268 0.000 0.954 44 V HN 0.836 nan 8.190 nan 0.000 0.490 45 S N 3.829 119.602 115.700 0.121 0.000 2.372 45 S HA -0.211 4.258 4.470 -0.002 0.000 0.227 45 S C 1.637 176.293 174.600 0.094 0.000 1.044 45 S CA 1.852 60.109 58.200 0.096 0.000 1.050 45 S CB -0.957 62.255 63.200 0.021 0.000 0.901 45 S HN 1.184 nan 8.310 nan 0.000 0.447 46 V N -0.808 119.096 119.914 -0.017 0.000 3.305 46 V HA 0.071 4.190 4.120 -0.002 0.000 0.269 46 V C 1.662 177.731 176.094 -0.041 0.000 1.157 46 V CA 1.562 63.819 62.300 -0.072 0.000 1.157 46 V CB -1.613 30.104 31.823 -0.178 0.000 0.772 46 V HN 0.651 nan 8.190 nan 0.000 0.498 47 H N -2.591 116.572 119.070 0.154 0.000 2.622 47 H HA 0.203 4.757 4.556 -0.002 0.000 0.269 47 H C 1.729 177.187 175.328 0.217 0.000 0.977 47 H CA 0.522 56.684 56.048 0.190 0.000 1.179 47 H CB 0.130 30.020 29.762 0.213 0.000 1.458 47 H HN 0.458 nan 8.280 nan 0.000 0.531 48 Y N 2.398 122.825 120.300 0.211 0.000 2.069 48 Y HA -0.344 4.205 4.550 -0.002 0.000 0.278 48 Y C 1.749 177.722 175.900 0.122 0.000 1.175 48 Y CA 2.039 60.224 58.100 0.142 0.000 1.134 48 Y CB -0.088 38.431 38.460 0.098 0.000 0.965 48 Y HN 0.253 nan 8.280 nan 0.000 0.498 49 D N -1.449 119.074 120.400 0.206 0.000 2.097 49 D HA -0.256 4.383 4.640 -0.002 0.000 0.195 49 D C 2.105 178.440 176.300 0.058 0.000 0.989 49 D CA 1.764 55.827 54.000 0.105 0.000 0.827 49 D CB -0.741 40.156 40.800 0.162 0.000 0.966 49 D HN 0.615 nan 8.370 nan 0.000 0.456 50 H N 0.870 119.958 119.070 0.030 0.000 2.352 50 H HA -0.098 4.457 4.556 -0.002 0.000 0.299 50 H C 1.632 176.945 175.328 -0.025 0.000 1.097 50 H CA 1.675 57.735 56.048 0.021 0.000 1.311 50 H CB 0.385 30.193 29.762 0.076 0.000 1.377 50 H HN 0.009 nan 8.280 nan 0.000 0.504 51 T N 0.385 114.894 114.554 -0.075 0.000 2.812 51 T HA -0.122 4.227 4.350 -0.002 0.000 0.264 51 T C 2.086 176.643 174.700 -0.238 0.000 1.042 51 T CA 1.340 63.341 62.100 -0.165 0.000 1.140 51 T CB -0.180 68.663 68.868 -0.042 0.000 0.870 51 T HN 0.239 nan 8.240 nan 0.000 0.445 52 R N 2.199 122.507 120.500 -0.321 0.000 2.096 52 R HA -0.090 4.249 4.340 -0.002 0.000 0.235 52 R C 2.106 178.310 176.300 -0.160 0.000 1.127 52 R CA 1.690 57.608 56.100 -0.303 0.000 0.968 52 R CB -0.262 29.773 30.300 -0.442 0.000 0.861 52 R HN 0.507 nan 8.270 nan 0.000 0.440 53 K N -0.925 119.396 120.400 -0.131 0.000 2.155 53 K HA -0.029 4.290 4.320 -0.002 0.000 0.203 53 K C 1.601 178.140 176.600 -0.101 0.000 1.052 53 K CA 1.041 57.279 56.287 -0.082 0.000 0.948 53 K CB -0.256 32.218 32.500 -0.042 0.000 0.728 53 K HN 0.055 nan 8.250 nan 0.000 0.448 54 L N 1.117 122.240 121.223 -0.167 0.000 2.179 54 L HA 0.192 4.531 4.340 -0.002 0.000 0.208 54 L C 0.702 177.498 176.870 -0.125 0.000 1.096 54 L CA 1.056 55.791 54.840 -0.174 0.000 0.779 54 L CB -0.426 41.459 42.059 -0.289 0.000 0.922 54 L HN 0.206 nan 8.230 nan 0.000 0.443 55 L N -0.361 120.787 121.223 -0.125 0.000 2.350 55 L HA 0.189 4.527 4.340 -0.002 0.000 0.275 55 L C 0.506 177.399 176.870 0.040 0.000 1.099 55 L CA -0.294 54.494 54.840 -0.087 0.000 0.808 55 L CB 0.772 42.733 42.059 -0.163 0.000 1.149 55 L HN 0.114 nan 8.230 nan 0.000 0.442 56 Q N 0.478 120.374 119.800 0.160 0.000 2.394 56 Q HA 0.029 4.368 4.340 -0.002 0.000 0.248 56 Q C 1.244 177.346 176.000 0.169 0.000 0.992 56 Q CA 0.076 55.968 55.803 0.148 0.000 0.888 56 Q CB 1.053 29.877 28.738 0.142 0.000 1.257 56 Q HN 0.801 nan 8.270 nan 0.000 0.462 57 S N 1.440 117.182 115.700 0.069 0.000 2.440 57 S HA -0.261 4.208 4.470 -0.002 0.000 0.240 57 S C 1.409 176.023 174.600 0.024 0.000 1.014 57 S CA 1.646 59.874 58.200 0.046 0.000 0.980 57 S CB -0.310 62.897 63.200 0.012 0.000 0.775 57 S HN 0.714 nan 8.310 nan 0.000 0.499 58 K N 0.320 120.684 120.400 -0.059 0.000 2.280 58 K HA -0.001 4.318 4.320 -0.002 0.000 0.202 58 K C -0.224 176.298 176.600 -0.130 0.000 1.047 58 K CA 0.478 56.613 56.287 -0.254 0.000 0.942 58 K CB -0.405 31.670 32.500 -0.708 0.000 0.739 58 K HN 0.416 nan 8.250 nan 0.000 0.457 59 F N 2.078 122.072 119.950 0.073 0.000 2.394 59 F HA 0.226 4.752 4.527 -0.002 0.000 0.340 59 F C 0.527 176.350 175.800 0.038 0.000 1.105 59 F CA -0.720 57.357 58.000 0.130 0.000 1.124 59 F CB 1.677 40.749 39.000 0.120 0.000 1.145 59 F HN -0.127 nan 8.300 nan 0.000 0.505 60 S N 0.560 116.374 115.700 0.190 0.000 2.687 60 S HA 0.748 5.217 4.470 -0.002 0.000 0.283 60 S C -0.157 174.460 174.600 0.028 0.000 1.170 60 S CA -0.767 57.509 58.200 0.127 0.000 1.008 60 S CB 1.629 64.943 63.200 0.190 0.000 1.026 60 S HN 0.694 nan 8.310 nan 0.000 0.541 61 T N -1.563 113.021 114.554 0.050 0.000 2.883 61 T HA 0.902 5.251 4.350 -0.002 0.000 0.296 61 T C -0.201 174.564 174.700 0.108 0.000 1.117 61 T CA -0.799 61.276 62.100 -0.043 0.000 1.006 61 T CB 1.797 70.609 68.868 -0.095 0.000 1.191 61 T HN 0.889 nan 8.240 nan 0.000 0.508 62 G N 0.004 108.829 108.800 0.042 0.000 2.550 62 G HA2 0.632 4.590 3.960 -0.002 0.000 0.293 62 G HA3 0.632 4.590 3.960 -0.002 0.000 0.293 62 G C -1.451 173.696 174.900 0.410 0.000 1.402 62 G CA -0.856 44.378 45.100 0.224 0.000 0.784 62 G HN 1.225 nan 8.290 nan 0.000 0.482 63 I N -2.494 118.324 120.570 0.413 0.000 2.750 63 I HA 0.525 4.693 4.170 -0.002 0.000 0.308 63 I C 0.588 176.863 176.117 0.264 0.000 1.016 63 I CA -1.111 60.366 61.300 0.295 0.000 1.098 63 I CB 2.315 40.344 38.000 0.048 0.000 1.279 63 I HN 0.524 nan 8.210 nan 0.000 0.454 64 Q N 2.145 122.021 119.800 0.125 0.000 2.482 64 Q HA 0.184 4.523 4.340 -0.002 0.000 0.209 64 Q C -0.181 175.777 176.000 -0.070 0.000 0.961 64 Q CA 0.389 56.166 55.803 -0.042 0.000 0.945 64 Q CB -0.074 28.639 28.738 -0.042 0.000 1.012 64 Q HN 0.725 nan 8.270 nan 0.000 0.515 65 N N -0.775 117.905 118.700 -0.033 0.000 3.340 65 N HA 0.196 4.934 4.740 -0.002 0.000 0.234 65 N C -1.790 173.698 175.510 -0.036 0.000 1.196 65 N CA -0.292 52.730 53.050 -0.046 0.000 0.958 65 N CB 1.763 40.211 38.487 -0.066 0.000 1.608 65 N HN -0.067 nan 8.380 nan 0.000 0.515 66 V N -0.672 119.217 119.914 -0.042 0.000 3.102 66 V HA 0.693 4.812 4.120 -0.002 0.000 0.312 66 V C 0.190 176.251 176.094 -0.056 0.000 1.135 66 V CA -0.797 61.478 62.300 -0.041 0.000 1.022 66 V CB 1.229 33.030 31.823 -0.037 0.000 1.056 66 V HN 0.625 nan 8.190 nan 0.000 0.436 67 S N 0.241 115.911 115.700 -0.051 0.000 2.601 67 S HA 0.351 4.820 4.470 -0.002 0.000 0.271 67 S C 0.936 175.449 174.600 -0.145 0.000 1.305 67 S CA 0.019 58.176 58.200 -0.072 0.000 1.022 67 S CB 1.129 64.321 63.200 -0.013 0.000 0.940 67 S HN 1.009 nan 8.310 nan 0.000 0.525 68 K N 1.970 122.192 120.400 -0.296 0.000 2.361 68 K HA 0.142 4.460 4.320 -0.002 0.000 0.196 68 K C -0.250 176.091 176.600 -0.432 0.000 1.039 68 K CA 0.389 56.442 56.287 -0.391 0.000 1.001 68 K CB -0.104 32.076 32.500 -0.534 0.000 0.795 68 K HN 0.397 nan 8.250 nan 0.000 0.495 69 F N 1.521 121.305 119.950 -0.276 0.000 2.375 69 F HA 0.477 5.003 4.527 -0.001 0.000 0.317 69 F C 1.475 177.131 175.800 -0.240 0.000 1.124 69 F CA -0.633 57.129 58.000 -0.398 0.000 1.050 69 F CB 0.485 38.832 39.000 -1.089 0.000 1.314 69 F HN 0.001 nan 8.300 nan 0.000 0.511 70 G N -0.539 108.321 108.800 0.100 0.000 2.641 70 G HA2 0.239 4.198 3.960 -0.002 0.000 0.239 70 G HA3 0.239 4.198 3.960 -0.002 0.000 0.239 70 G C -0.857 174.157 174.900 0.191 0.000 1.402 70 G CA -1.037 44.132 45.100 0.115 0.000 1.046 70 G HN 0.631 nan 8.290 nan 0.000 0.565 71 N N -0.402 118.392 118.700 0.157 0.000 2.492 71 N HA 0.454 5.192 4.740 -0.002 0.000 0.260 71 N C 0.446 176.072 175.510 0.193 0.000 1.215 71 N CA 0.978 54.120 53.050 0.153 0.000 0.923 71 N CB 0.797 39.333 38.487 0.082 0.000 1.092 71 N HN 0.882 nan 8.380 nan 0.000 0.448 72 G N -0.285 108.599 108.800 0.140 0.000 2.373 72 G HA2 -0.092 3.867 3.960 -0.002 0.000 0.250 72 G HA3 -0.092 3.867 3.960 -0.002 0.000 0.250 72 G C -1.212 173.534 174.900 -0.256 0.000 1.304 72 G CA -0.767 44.306 45.100 -0.046 0.000 0.948 72 G HN 0.364 nan 8.290 nan 0.000 0.474 73 S N 1.089 116.425 115.700 -0.607 0.000 4.183 73 S HA 0.446 4.914 4.470 -0.002 0.000 0.195 73 S C -1.197 172.889 174.600 -0.857 0.000 1.421 73 S CA 0.125 57.970 58.200 -0.592 0.000 0.920 73 S CB -0.750 62.172 63.200 -0.464 0.000 1.525 73 S HN 0.382 nan 8.310 nan 0.000 0.447 74 Y N 0.199 120.436 120.300 -0.106 0.000 2.662 74 Y HA 0.241 4.790 4.550 -0.002 0.000 0.358 74 Y C 0.642 176.513 175.900 -0.049 0.000 1.041 74 Y CA -1.210 56.825 58.100 -0.109 0.000 1.184 74 Y CB -0.285 38.107 38.460 -0.114 0.000 1.114 74 Y HN 0.085 nan 8.280 nan 0.000 0.650 75 T N 1.447 116.017 114.554 0.026 0.000 2.905 75 T HA 0.308 4.657 4.350 -0.002 0.000 0.299 75 T C 1.310 176.033 174.700 0.038 0.000 1.024 75 T CA 1.624 63.734 62.100 0.017 0.000 1.151 75 T CB 0.408 69.271 68.868 -0.009 0.000 0.987 75 T HN 1.064 nan 8.240 nan 0.000 0.535 76 G N 2.636 111.451 108.800 0.025 0.000 2.241 76 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.244 76 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.244 76 G C 0.047 174.956 174.900 0.016 0.000 0.998 76 G CA -0.323 44.783 45.100 0.010 0.000 0.621 76 G HN 0.630 nan 8.290 nan 0.000 0.519 77 E N -0.059 120.175 120.200 0.057 0.000 2.318 77 E HA 0.616 4.964 4.350 -0.002 0.000 0.265 77 E C -0.076 176.550 176.600 0.043 0.000 1.069 77 E CA -0.481 55.953 56.400 0.058 0.000 0.893 77 E CB 2.056 31.825 29.700 0.116 0.000 1.076 77 E HN 0.286 nan 8.360 nan 0.000 0.414 78 V N 1.771 121.697 119.914 0.019 0.000 2.444 78 V HA 0.221 4.340 4.120 -0.002 0.000 0.294 78 V C 0.206 176.304 176.094 0.006 0.000 1.022 78 V CA -0.735 61.569 62.300 0.006 0.000 0.850 78 V CB 1.490 33.301 31.823 -0.020 0.000 0.992 78 V HN 0.728 nan 8.190 nan 0.000 0.426 79 S N 3.862 119.572 115.700 0.017 0.000 2.672 79 S HA 0.655 5.124 4.470 -0.002 0.000 0.276 79 S C 1.308 175.905 174.600 -0.005 0.000 1.207 79 S CA 0.052 58.260 58.200 0.013 0.000 1.002 79 S CB 1.855 65.079 63.200 0.040 0.000 0.998 79 S HN 1.044 nan 8.310 nan 0.000 0.542 80 A N 0.825 123.638 122.820 -0.011 0.000 1.972 80 A HA -0.042 4.277 4.320 -0.002 0.000 0.219 80 A C 1.912 179.489 177.584 -0.012 0.000 1.169 80 A CA 1.629 53.656 52.037 -0.017 0.000 0.635 80 A CB -1.051 17.937 19.000 -0.020 0.000 0.810 80 A HN 0.908 nan 8.150 nan 0.000 0.446 81 E N 0.014 120.214 120.200 0.000 0.000 2.106 81 E HA -0.082 4.266 4.350 -0.002 0.000 0.192 81 E C 1.772 178.372 176.600 -0.000 0.000 0.984 81 E CA 1.111 57.513 56.400 0.004 0.000 0.806 81 E CB -0.288 29.422 29.700 0.016 0.000 0.750 81 E HN 0.692 nan 8.360 nan 0.000 0.458 82 I N 0.691 121.261 120.570 -0.000 0.000 2.252 82 I HA -0.272 3.897 4.170 -0.002 0.000 0.245 82 I C 2.335 178.436 176.117 -0.026 0.000 1.102 82 I CA 0.979 62.275 61.300 -0.007 0.000 1.385 82 I CB -0.315 37.683 38.000 -0.003 0.000 1.064 82 I HN 0.126 nan 8.210 nan 0.000 0.414 83 A N 0.840 123.636 122.820 -0.040 0.000 1.902 83 A HA -0.276 4.042 4.320 -0.002 0.000 0.217 83 A C 2.394 179.951 177.584 -0.046 0.000 1.181 83 A CA 2.022 54.017 52.037 -0.069 0.000 0.623 83 A CB -0.560 18.399 19.000 -0.068 0.000 0.818 83 A HN 0.382 nan 8.150 nan 0.000 0.443 84 K N -0.302 120.083 120.400 -0.026 0.000 2.057 84 K HA -0.254 4.065 4.320 -0.002 0.000 0.207 84 K C 1.731 178.328 176.600 -0.005 0.000 1.049 84 K CA 1.997 58.275 56.287 -0.016 0.000 0.931 84 K CB -0.318 32.175 32.500 -0.011 0.000 0.714 84 K HN 0.424 nan 8.250 nan 0.000 0.440 85 D N 0.025 120.423 120.400 -0.003 0.000 2.178 85 D HA -0.147 4.491 4.640 -0.002 0.000 0.201 85 D C 1.552 177.860 176.300 0.013 0.000 0.980 85 D CA 0.751 54.755 54.000 0.006 0.000 0.842 85 D CB 0.128 40.932 40.800 0.007 0.000 0.948 85 D HN 0.167 nan 8.370 nan 0.000 0.472 86 L N 0.302 121.529 121.223 0.006 0.000 2.591 86 L HA 0.227 4.566 4.340 -0.002 0.000 0.228 86 L C 0.285 177.187 176.870 0.053 0.000 1.133 86 L CA 0.551 55.406 54.840 0.026 0.000 0.880 86 L CB -0.862 41.192 42.059 -0.008 0.000 1.033 86 L HN 0.112 nan 8.230 nan 0.000 0.450 87 N N -0.627 118.092 118.700 0.032 0.000 2.754 87 N HA -0.211 4.528 4.740 -0.002 0.000 0.248 87 N C -0.188 175.364 175.510 0.070 0.000 1.093 87 N CA 0.059 53.136 53.050 0.045 0.000 0.699 87 N CB -1.019 37.504 38.487 0.059 0.000 1.016 87 N HN 0.240 nan 8.380 nan 0.000 0.552 88 I N 0.710 121.293 120.570 0.020 0.000 2.471 88 I HA -0.020 4.149 4.170 -0.002 0.000 0.286 88 I C 1.669 177.799 176.117 0.021 0.000 1.079 88 I CA 0.313 61.621 61.300 0.013 0.000 1.398 88 I CB 1.138 39.025 38.000 -0.187 0.000 1.403 88 I HN 0.275 nan 8.210 nan 0.000 0.530 89 E N 5.265 125.502 120.200 0.062 0.000 2.086 89 E HA -0.030 4.318 4.350 -0.002 0.000 0.190 89 E C -0.457 176.017 176.600 -0.211 0.000 0.975 89 E CA 0.820 57.170 56.400 -0.084 0.000 0.813 89 E CB 0.416 30.070 29.700 -0.077 0.000 0.768 89 E HN 0.537 nan 8.360 nan 0.000 0.457 90 Y N -0.621 119.762 120.300 0.139 0.000 2.562 90 Y HA 0.427 4.975 4.550 -0.002 0.000 0.343 90 Y C -0.439 175.646 175.900 0.308 0.000 1.025 90 Y CA -1.172 57.072 58.100 0.240 0.000 1.082 90 Y CB 2.105 40.780 38.460 0.359 0.000 1.264 90 Y HN -0.181 nan 8.280 nan 0.000 0.478 91 V N 0.027 120.212 119.914 0.453 0.000 2.888 91 V HA 0.635 4.754 4.120 -0.002 0.000 0.309 91 V C -0.905 175.258 176.094 0.115 0.000 1.114 91 V CA -1.159 61.298 62.300 0.261 0.000 0.940 91 V CB 1.803 33.686 31.823 0.099 0.000 1.021 91 V HN 0.676 nan 8.190 nan 0.000 0.426 92 I N 3.983 124.499 120.570 -0.090 0.000 2.428 92 I HA 0.575 4.744 4.170 -0.002 0.000 0.296 92 I C -0.529 175.526 176.117 -0.102 0.000 0.985 92 I CA -0.453 60.716 61.300 -0.218 0.000 1.260 92 I CB 1.595 39.352 38.000 -0.405 0.000 1.389 92 I HN 0.543 nan 8.210 nan 0.000 0.484 93 I N 3.916 124.432 120.570 -0.089 0.000 2.569 93 I HA 0.394 4.563 4.170 -0.002 0.000 0.290 93 I C 0.601 176.685 176.117 -0.055 0.000 1.088 93 I CA -0.432 60.823 61.300 -0.075 0.000 1.047 93 I CB 1.973 39.905 38.000 -0.113 0.000 1.237 93 I HN 0.849 nan 8.210 nan 0.000 0.421 94 G N 3.239 112.034 108.800 -0.009 0.000 2.143 94 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.249 94 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.249 94 G C 0.362 175.300 174.900 0.062 0.000 0.981 94 G CA -0.167 44.951 45.100 0.030 0.000 0.665 94 G HN 0.791 nan 8.290 nan 0.000 0.528 95 H N 0.167 119.226 119.070 -0.018 0.000 3.064 95 H HA 0.122 4.676 4.556 -0.002 0.000 0.329 95 H C 1.865 177.211 175.328 0.030 0.000 1.020 95 H CA 0.865 56.913 56.048 0.000 0.000 1.402 95 H CB 0.065 29.796 29.762 -0.052 0.000 1.379 95 H HN 0.489 nan 8.280 nan 0.000 0.594 96 F N 3.867 123.677 119.950 -0.232 0.000 2.250 96 F HA -0.165 4.361 4.527 -0.002 0.000 0.301 96 F C 1.805 177.623 175.800 0.030 0.000 1.077 96 F CA 1.387 59.327 58.000 -0.100 0.000 1.348 96 F CB -0.289 38.592 39.000 -0.198 0.000 1.040 96 F HN 0.547 nan 8.300 nan 0.000 0.509 97 E N 0.354 120.153 120.200 -0.668 0.000 2.150 97 E HA -0.131 4.218 4.350 -0.002 0.000 0.193 97 E C 2.257 178.822 176.600 -0.059 0.000 0.985 97 E CA 1.107 57.205 56.400 -0.503 0.000 0.814 97 E CB -0.106 29.444 29.700 -0.251 0.000 0.752 97 E HN 0.476 nan 8.360 nan 0.000 0.466 98 R N 0.105 120.656 120.500 0.085 0.000 2.119 98 R HA 0.054 4.393 4.340 -0.002 0.000 0.222 98 R C 2.208 178.568 176.300 0.099 0.000 1.088 98 R CA 0.564 56.803 56.100 0.231 0.000 0.984 98 R CB -0.031 30.381 30.300 0.187 0.000 0.884 98 R HN 0.080 nan 8.270 nan 0.000 0.447 99 R N 0.727 121.246 120.500 0.032 0.000 2.090 99 R HA -0.071 4.267 4.340 -0.002 0.000 0.228 99 R C 2.254 178.519 176.300 -0.059 0.000 1.110 99 R CA 1.082 57.197 56.100 0.025 0.000 0.973 99 R CB -0.054 30.285 30.300 0.065 0.000 0.869 99 R HN 0.116 nan 8.270 nan 0.000 0.440 100 K N 0.098 120.385 120.400 -0.188 0.000 2.005 100 K HA -0.101 4.218 4.320 -0.002 0.000 0.206 100 K C 1.530 177.817 176.600 -0.522 0.000 1.044 100 K CA 1.234 57.305 56.287 -0.360 0.000 0.942 100 K CB 0.001 32.160 32.500 -0.568 0.000 0.727 100 K HN 0.062 nan 8.250 nan 0.000 0.439 101 Y N -0.865 119.112 120.300 -0.538 0.000 2.420 101 Y HA 0.056 4.605 4.550 -0.002 0.000 0.292 101 Y C 0.962 176.072 175.900 -1.317 0.000 1.119 101 Y CA 0.454 57.983 58.100 -0.951 0.000 1.229 101 Y CB 0.287 37.992 38.460 -1.258 0.000 1.026 101 Y HN 0.014 nan 8.280 nan 0.000 0.554 102 F N -1.498 118.326 119.950 -0.211 0.000 2.708 102 F HA 0.275 4.801 4.527 -0.002 0.000 0.300 102 F C 0.009 175.685 175.800 -0.207 0.000 1.118 102 F CA -1.164 56.690 58.000 -0.244 0.000 1.307 102 F CB -1.315 37.641 39.000 -0.073 0.000 0.986 102 F HN 0.104 nan 8.300 nan 0.000 0.522 103 H N -0.868 118.252 119.070 0.083 0.000 2.731 103 H HA -0.212 4.342 4.556 -0.002 0.000 0.305 103 H C 0.078 175.450 175.328 0.074 0.000 1.132 103 H CA 0.490 56.575 56.048 0.063 0.000 1.148 103 H CB -1.659 28.140 29.762 0.062 0.000 1.379 103 H HN 0.462 nan 8.280 nan 0.000 0.398 104 E N 1.527 121.810 120.200 0.138 0.000 2.360 104 E HA 0.193 4.542 4.350 -0.002 0.000 0.269 104 E C 1.000 177.653 176.600 0.087 0.000 1.022 104 E CA 0.496 56.958 56.400 0.103 0.000 0.887 104 E CB 1.053 30.803 29.700 0.085 0.000 0.990 104 E HN 0.462 nan 8.360 nan 0.000 0.426 105 T N -0.867 113.729 114.554 0.069 0.000 2.919 105 T HA 0.166 4.515 4.350 -0.002 0.000 0.282 105 T C 0.677 175.411 174.700 0.057 0.000 1.020 105 T CA -0.837 61.301 62.100 0.063 0.000 0.994 105 T CB 1.127 70.028 68.868 0.053 0.000 1.180 105 T HN 0.162 nan 8.240 nan 0.000 0.566 106 D N -0.011 120.427 120.400 0.064 0.000 2.178 106 D HA -0.090 4.548 4.640 -0.002 0.000 0.201 106 D C 1.873 178.209 176.300 0.060 0.000 0.980 106 D CA 0.889 54.936 54.000 0.078 0.000 0.842 106 D CB -0.018 40.823 40.800 0.069 0.000 0.948 106 D HN 0.553 nan 8.370 nan 0.000 0.472 107 E N 0.927 121.148 120.200 0.034 0.000 2.072 107 E HA -0.134 4.215 4.350 -0.002 0.000 0.191 107 E C 1.499 178.092 176.600 -0.011 0.000 0.985 107 E CA 0.746 57.154 56.400 0.013 0.000 0.801 107 E CB -0.039 29.663 29.700 0.003 0.000 0.750 107 E HN 0.270 nan 8.360 nan 0.000 0.452 108 D N 0.012 120.401 120.400 -0.019 0.000 2.097 108 D HA -0.128 4.510 4.640 -0.002 0.000 0.195 108 D C 2.134 178.403 176.300 -0.052 0.000 0.989 108 D CA 0.809 54.774 54.000 -0.059 0.000 0.827 108 D CB -0.291 40.485 40.800 -0.040 0.000 0.966 108 D HN 0.042 nan 8.370 nan 0.000 0.456 109 V N 1.070 120.977 119.914 -0.012 0.000 2.332 109 V HA -0.250 3.868 4.120 -0.002 0.000 0.248 109 V C 2.600 178.679 176.094 -0.024 0.000 1.055 109 V CA 1.738 64.025 62.300 -0.022 0.000 1.038 109 V CB -0.447 31.390 31.823 0.023 0.000 0.651 109 V HN 0.158 nan 8.190 nan 0.000 0.450 110 R N -0.210 120.309 120.500 0.032 0.000 2.081 110 R HA -0.168 4.171 4.340 -0.002 0.000 0.235 110 R C 2.342 178.637 176.300 -0.008 0.000 1.131 110 R CA 1.629 57.760 56.100 0.051 0.000 0.960 110 R CB -0.157 30.183 30.300 0.066 0.000 0.856 110 R HN 0.506 nan 8.270 nan 0.000 0.436 111 E N 0.922 121.095 120.200 -0.046 0.000 2.077 111 E HA -0.182 4.167 4.350 -0.002 0.000 0.193 111 E C 1.915 178.456 176.600 -0.097 0.000 0.989 111 E CA 1.325 57.674 56.400 -0.085 0.000 0.800 111 E CB -0.091 29.523 29.700 -0.145 0.000 0.746 111 E HN 0.424 nan 8.360 nan 0.000 0.452 112 K N 0.442 120.778 120.400 -0.106 0.000 2.097 112 K HA -0.114 4.204 4.320 -0.002 0.000 0.206 112 K C 2.215 178.768 176.600 -0.079 0.000 1.049 112 K CA 0.666 56.892 56.287 -0.101 0.000 0.933 112 K CB -0.193 32.247 32.500 -0.100 0.000 0.717 112 K HN -0.001 nan 8.250 nan 0.000 0.442 113 L N 1.820 122.996 121.223 -0.078 0.000 2.056 113 L HA -0.173 4.166 4.340 -0.002 0.000 0.207 113 L C 2.476 179.317 176.870 -0.047 0.000 1.078 113 L CA 1.688 56.482 54.840 -0.076 0.000 0.749 113 L CB -0.570 41.432 42.059 -0.095 0.000 0.901 113 L HN 0.177 nan 8.230 nan 0.000 0.433 114 Q N -0.767 119.012 119.800 -0.034 0.000 2.061 114 Q HA -0.227 4.111 4.340 -0.002 0.000 0.204 114 Q C 2.130 178.112 176.000 -0.030 0.000 0.984 114 Q CA 2.033 57.821 55.803 -0.025 0.000 0.846 114 Q CB -0.225 28.501 28.738 -0.019 0.000 0.902 114 Q HN 0.643 nan 8.270 nan 0.000 0.421 115 A N -0.152 122.644 122.820 -0.041 0.000 1.933 115 A HA -0.166 4.153 4.320 -0.002 0.000 0.218 115 A C 2.221 179.786 177.584 -0.032 0.000 1.175 115 A CA 1.791 53.806 52.037 -0.037 0.000 0.628 115 A CB -0.547 18.421 19.000 -0.053 0.000 0.814 115 A HN 0.436 nan 8.150 nan 0.000 0.444 116 S N -0.029 115.649 115.700 -0.038 0.000 2.355 116 S HA -0.043 4.425 4.470 -0.002 0.000 0.222 116 S C 1.824 176.405 174.600 -0.032 0.000 1.031 116 S CA 1.350 59.531 58.200 -0.033 0.000 0.993 116 S CB -0.464 62.716 63.200 -0.034 0.000 0.859 116 S HN 0.502 nan 8.310 nan 0.000 0.453 117 L N 1.457 122.659 121.223 -0.034 0.000 2.083 117 L HA -0.095 4.243 4.340 -0.002 0.000 0.209 117 L C 2.518 179.372 176.870 -0.026 0.000 1.083 117 L CA 1.194 56.014 54.840 -0.034 0.000 0.752 117 L CB -0.431 41.605 42.059 -0.038 0.000 0.899 117 L HN 0.291 nan 8.230 nan 0.000 0.433 118 K N 0.211 120.598 120.400 -0.021 0.000 2.209 118 K HA -0.137 4.182 4.320 -0.002 0.000 0.204 118 K C 1.277 177.870 176.600 -0.012 0.000 1.048 118 K CA 1.173 57.452 56.287 -0.014 0.000 0.940 118 K CB 0.099 32.593 32.500 -0.010 0.000 0.729 118 K HN 0.351 nan 8.250 nan 0.000 0.451 119 N N 1.044 119.734 118.700 -0.016 0.000 2.238 119 N HA 0.047 4.785 4.740 -0.002 0.000 0.222 119 N C -0.907 174.591 175.510 -0.021 0.000 1.133 119 N CA 0.077 53.118 53.050 -0.015 0.000 0.854 119 N CB 0.344 38.823 38.487 -0.014 0.000 1.041 119 N HN 0.255 nan 8.380 nan 0.000 0.510 120 N N 0.744 119.429 118.700 -0.025 0.000 2.758 120 N HA -0.157 4.582 4.740 -0.002 0.000 0.248 120 N C -1.105 174.375 175.510 -0.050 0.000 1.076 120 N CA 0.238 53.267 53.050 -0.033 0.000 0.696 120 N CB -1.025 37.446 38.487 -0.026 0.000 0.979 120 N HN 0.248 nan 8.380 nan 0.000 0.550 121 L N 0.571 121.763 121.223 -0.051 0.000 2.334 121 L HA 0.441 4.779 4.340 -0.002 0.000 0.273 121 L C 0.392 177.216 176.870 -0.077 0.000 1.013 121 L CA -0.732 54.068 54.840 -0.067 0.000 0.816 121 L CB 1.651 43.689 42.059 -0.034 0.000 1.278 121 L HN -0.036 nan 8.230 nan 0.000 0.431 122 K N 1.706 122.020 120.400 -0.144 0.000 2.172 122 K HA 0.661 4.980 4.320 -0.002 0.000 0.276 122 K C -0.528 176.131 176.600 0.099 0.000 1.013 122 K CA -0.389 55.842 56.287 -0.095 0.000 0.913 122 K CB 1.701 33.991 32.500 -0.351 0.000 1.055 122 K HN 0.647 nan 8.250 nan 0.000 0.461 123 A N 2.263 125.146 122.820 0.105 0.000 2.337 123 A HA 0.508 4.826 4.320 -0.002 0.000 0.329 123 A C -0.778 176.856 177.584 0.084 0.000 1.146 123 A CA -0.730 51.363 52.037 0.093 0.000 0.800 123 A CB 1.131 20.118 19.000 -0.021 0.000 1.220 123 A HN 0.449 nan 8.150 nan 0.000 0.472 124 V N 3.523 123.473 119.914 0.060 0.000 2.293 124 V HA 0.296 4.415 4.120 -0.002 0.000 0.275 124 V C -0.390 175.649 176.094 -0.093 0.000 1.021 124 V CA -0.380 61.902 62.300 -0.030 0.000 0.815 124 V CB 0.972 32.786 31.823 -0.015 0.000 1.025 124 V HN 0.620 nan 8.190 nan 0.000 0.448 125 V N 4.055 123.898 119.914 -0.118 0.000 2.383 125 V HA 0.389 4.507 4.120 -0.002 0.000 0.275 125 V C 0.240 176.306 176.094 -0.046 0.000 1.036 125 V CA -0.457 61.746 62.300 -0.162 0.000 0.889 125 V CB 1.205 32.750 31.823 -0.464 0.000 0.985 125 V HN 0.886 nan 8.190 nan 0.000 0.459 126 C N 5.725 124.996 119.300 -0.048 0.000 2.365 126 C HA 0.970 5.429 4.460 -0.002 0.000 0.349 126 C C -0.192 174.850 174.990 0.088 0.000 1.191 126 C CA -0.751 58.190 59.018 -0.127 0.000 2.114 126 C CB 0.255 27.892 27.740 -0.172 0.000 2.367 126 C HN 0.903 nan 8.230 nan 0.000 0.530 127 F N -0.783 119.185 119.950 0.031 0.000 2.773 127 F HA 0.898 5.423 4.527 -0.002 0.000 0.314 127 F C -0.198 175.647 175.800 0.075 0.000 1.160 127 F CA -0.341 57.710 58.000 0.085 0.000 0.920 127 F CB 1.114 40.217 39.000 0.173 0.000 1.323 127 F HN 1.042 nan 8.300 nan 0.000 0.457 128 G N 0.302 109.289 108.800 0.312 0.000 2.340 128 G HA2 0.459 4.418 3.960 -0.002 0.000 0.298 128 G HA3 0.459 4.418 3.960 -0.002 0.000 0.298 128 G C -2.503 172.524 174.900 0.213 0.000 1.498 128 G CA -0.702 44.534 45.100 0.226 0.000 0.847 128 G HN 1.036 nan 8.290 nan 0.000 0.594 129 E N -0.137 120.225 120.200 0.271 0.000 2.221 129 E HA 0.726 5.074 4.350 -0.002 0.000 0.268 129 E C 0.342 177.070 176.600 0.213 0.000 0.933 129 E CA -0.190 56.339 56.400 0.216 0.000 0.809 129 E CB 1.799 31.623 29.700 0.207 0.000 1.190 129 E HN 0.876 nan 8.360 nan 0.000 0.406 130 S N 1.827 117.613 115.700 0.143 0.000 2.686 130 S HA 0.139 4.608 4.470 -0.002 0.000 0.270 130 S C 1.226 175.933 174.600 0.178 0.000 1.194 130 S CA -0.595 57.682 58.200 0.129 0.000 0.990 130 S CB 0.707 63.949 63.200 0.070 0.000 1.029 130 S HN 0.550 nan 8.310 nan 0.000 0.560 131 L N 0.856 122.182 121.223 0.172 0.000 2.042 131 L HA -0.032 4.307 4.340 -0.002 0.000 0.210 131 L C 2.589 179.506 176.870 0.077 0.000 1.076 131 L CA 2.290 57.231 54.840 0.169 0.000 0.749 131 L CB -1.178 40.966 42.059 0.142 0.000 0.893 131 L HN 1.006 nan 8.230 nan 0.000 0.432 132 E N -1.114 119.121 120.200 0.058 0.000 2.077 132 E HA -0.272 4.077 4.350 -0.002 0.000 0.193 132 E C 2.106 178.718 176.600 0.020 0.000 0.989 132 E CA 1.368 57.787 56.400 0.032 0.000 0.800 132 E CB -0.105 29.613 29.700 0.030 0.000 0.746 132 E HN 0.681 nan 8.360 nan 0.000 0.452 133 Q N -0.102 119.717 119.800 0.031 0.000 2.167 133 Q HA -0.163 4.176 4.340 -0.002 0.000 0.202 133 Q C 2.241 178.236 176.000 -0.009 0.000 0.970 133 Q CA 1.297 57.112 55.803 0.021 0.000 0.855 133 Q CB -0.085 28.680 28.738 0.045 0.000 0.911 133 Q HN 0.131 nan 8.270 nan 0.000 0.438 134 R N 1.098 121.581 120.500 -0.028 0.000 2.062 134 R HA -0.121 4.217 4.340 -0.002 0.000 0.229 134 R C 1.732 177.964 176.300 -0.113 0.000 1.128 134 R CA 1.332 57.356 56.100 -0.126 0.000 0.960 134 R CB 0.124 30.256 30.300 -0.280 0.000 0.855 134 R HN 0.225 nan 8.270 nan 0.000 0.432 135 E N -0.069 120.090 120.200 -0.069 0.000 2.204 135 E HA -0.174 4.175 4.350 -0.002 0.000 0.195 135 E C 1.285 177.860 176.600 -0.040 0.000 0.990 135 E CA 0.705 57.074 56.400 -0.052 0.000 0.821 135 E CB 0.169 29.856 29.700 -0.021 0.000 0.750 135 E HN 0.379 nan 8.360 nan 0.000 0.477 136 Q N 0.310 120.091 119.800 -0.032 0.000 2.280 136 Q HA 0.061 4.400 4.340 -0.002 0.000 0.202 136 Q C -0.220 175.762 176.000 -0.031 0.000 0.903 136 Q CA -0.017 55.771 55.803 -0.024 0.000 0.948 136 Q CB 0.176 28.907 28.738 -0.012 0.000 1.058 136 Q HN 0.229 nan 8.270 nan 0.000 0.493 137 N N 1.057 119.729 118.700 -0.047 0.000 2.740 137 N HA -0.177 4.562 4.740 -0.002 0.000 0.248 137 N C -0.113 175.374 175.510 -0.038 0.000 1.062 137 N CA 0.710 53.729 53.050 -0.052 0.000 0.704 137 N CB -0.982 37.479 38.487 -0.044 0.000 0.968 137 N HN 0.398 nan 8.380 nan 0.000 0.547 138 K N -0.675 119.707 120.400 -0.031 0.000 2.373 138 K HA 0.153 4.472 4.320 -0.002 0.000 0.202 138 K C 1.426 178.022 176.600 -0.006 0.000 1.025 138 K CA 0.106 56.384 56.287 -0.015 0.000 1.115 138 K CB 0.444 32.942 32.500 -0.004 0.000 0.858 138 K HN 0.124 nan 8.250 nan 0.000 0.525 139 T N 2.134 116.677 114.554 -0.018 0.000 2.565 139 T HA -0.218 4.131 4.350 -0.002 0.000 0.265 139 T C 1.765 176.473 174.700 0.012 0.000 1.082 139 T CA 1.589 63.691 62.100 0.004 0.000 1.173 139 T CB -0.205 68.643 68.868 -0.033 0.000 0.864 139 T HN 0.189 nan 8.240 nan 0.000 0.425 140 I N 0.717 121.279 120.570 -0.013 0.000 2.226 140 I HA -0.172 3.997 4.170 -0.002 0.000 0.245 140 I C 2.683 178.789 176.117 -0.019 0.000 1.100 140 I CA 1.455 62.744 61.300 -0.019 0.000 1.374 140 I CB -0.483 37.499 38.000 -0.029 0.000 1.057 140 I HN 0.359 nan 8.210 nan 0.000 0.413 141 E N 0.426 120.616 120.200 -0.016 0.000 2.051 141 E HA -0.174 4.175 4.350 -0.002 0.000 0.192 141 E C 2.362 178.955 176.600 -0.012 0.000 0.991 141 E CA 1.367 57.756 56.400 -0.018 0.000 0.799 141 E CB -0.055 29.637 29.700 -0.014 0.000 0.748 141 E HN 0.282 nan 8.360 nan 0.000 0.449 142 V N 1.701 121.620 119.914 0.009 0.000 2.261 142 V HA -0.262 3.857 4.120 -0.002 0.000 0.246 142 V C 2.270 178.379 176.094 0.026 0.000 1.047 142 V CA 1.294 63.611 62.300 0.029 0.000 1.015 142 V CB -0.373 31.487 31.823 0.061 0.000 0.642 142 V HN 0.292 nan 8.190 nan 0.000 0.446 143 I N 0.337 120.932 120.570 0.041 0.000 2.226 143 I HA -0.215 3.953 4.170 -0.002 0.000 0.245 143 I C 2.561 178.613 176.117 -0.109 0.000 1.100 143 I CA 1.966 63.279 61.300 0.022 0.000 1.374 143 I CB -1.774 36.269 38.000 0.071 0.000 1.057 143 I HN 0.354 nan 8.210 nan 0.000 0.413 144 T N 0.630 115.131 114.554 -0.089 0.000 2.684 144 T HA -0.243 4.105 4.350 -0.002 0.000 0.267 144 T C 2.011 176.621 174.700 -0.150 0.000 1.036 144 T CA 1.613 63.639 62.100 -0.124 0.000 1.148 144 T CB -0.161 68.657 68.868 -0.083 0.000 0.863 144 T HN 0.294 nan 8.240 nan 0.000 0.436 145 K N 0.591 120.930 120.400 -0.103 0.000 2.097 145 K HA -0.087 4.231 4.320 -0.002 0.000 0.205 145 K C 2.482 179.008 176.600 -0.124 0.000 1.050 145 K CA 1.104 57.334 56.287 -0.095 0.000 0.938 145 K CB -0.025 32.447 32.500 -0.047 0.000 0.718 145 K HN 0.415 nan 8.250 nan 0.000 0.442 146 Q N -0.160 119.567 119.800 -0.123 0.000 2.079 146 Q HA -0.117 4.221 4.340 -0.002 0.000 0.200 146 Q C 2.068 177.874 176.000 -0.323 0.000 0.974 146 Q CA 1.411 57.147 55.803 -0.112 0.000 0.840 146 Q CB 0.125 28.857 28.738 -0.009 0.000 0.898 146 Q HN 0.130 nan 8.270 nan 0.000 0.430 147 V N 1.289 120.858 119.914 -0.575 0.000 2.453 147 V HA -0.209 3.910 4.120 -0.002 0.000 0.247 147 V C 1.893 177.435 176.094 -0.920 0.000 1.048 147 V CA 1.572 63.290 62.300 -0.971 0.000 1.049 147 V CB -0.350 31.028 31.823 -0.741 0.000 0.672 147 V HN 0.270 nan 8.190 nan 0.000 0.457 148 K N 0.356 120.461 120.400 -0.491 0.000 2.362 148 K HA -0.031 4.288 4.320 -0.002 0.000 0.200 148 K C 2.139 178.570 176.600 -0.282 0.000 1.046 148 K CA 1.074 57.159 56.287 -0.336 0.000 0.952 148 K CB -0.255 32.124 32.500 -0.200 0.000 0.753 148 K HN 0.488 nan 8.250 nan 0.000 0.466 149 A N 0.973 123.627 122.820 -0.278 0.000 2.015 149 A HA -0.123 4.196 4.320 -0.002 0.000 0.219 149 A C 1.674 179.246 177.584 -0.019 0.000 1.163 149 A CA 1.222 53.201 52.037 -0.096 0.000 0.646 149 A CB -0.336 18.673 19.000 0.016 0.000 0.806 149 A HN 0.477 nan 8.150 nan 0.000 0.448 150 F N -4.625 115.292 119.950 -0.054 0.000 2.819 150 F HA 0.342 4.868 4.527 -0.002 0.000 0.325 150 F C 1.360 177.136 175.800 -0.040 0.000 1.041 150 F CA 0.160 58.134 58.000 -0.043 0.000 1.184 150 F CB -0.139 38.840 39.000 -0.036 0.000 1.019 150 F HN -0.110 nan 8.300 nan 0.000 0.590 151 V N 1.833 121.480 119.914 -0.445 0.000 2.568 151 V HA -0.217 3.902 4.120 -0.002 0.000 0.253 151 V C 0.332 176.410 176.094 -0.028 0.000 1.072 151 V CA 1.845 64.045 62.300 -0.167 0.000 1.084 151 V CB -0.891 30.768 31.823 -0.274 0.000 0.676 151 V HN 0.259 nan 8.190 nan 0.000 0.469 152 D N 1.808 122.173 120.400 -0.059 0.000 3.572 152 D HA -0.099 4.539 4.640 -0.002 0.000 0.255 152 D C 0.776 177.087 176.300 0.018 0.000 1.330 152 D CA 0.487 54.476 54.000 -0.018 0.000 1.584 152 D CB -0.740 40.045 40.800 -0.024 0.000 1.218 152 D HN 0.272 nan 8.370 nan 0.000 0.598 153 L N 0.104 121.352 121.223 0.042 0.000 3.858 153 L HA -0.264 4.075 4.340 -0.002 0.000 0.425 153 L C 0.337 177.229 176.870 0.037 0.000 1.177 153 L CA 0.751 55.625 54.840 0.058 0.000 0.943 153 L CB -1.772 40.313 42.059 0.043 0.000 1.861 153 L HN 0.467 nan 8.230 nan 0.000 0.985 154 I N -0.229 120.354 120.570 0.021 0.000 2.479 154 I HA 0.371 4.540 4.170 -0.002 0.000 0.279 154 I C 0.296 176.366 176.117 -0.078 0.000 1.102 154 I CA -0.090 61.207 61.300 -0.005 0.000 1.196 154 I CB 0.504 38.517 38.000 0.021 0.000 1.427 154 I HN 0.136 nan 8.210 nan 0.000 0.503 155 D N 3.526 123.855 120.400 -0.119 0.000 2.694 155 D HA 0.237 4.876 4.640 -0.002 0.000 0.260 155 D C -1.529 174.626 176.300 -0.241 0.000 1.250 155 D CA -0.737 53.065 54.000 -0.330 0.000 0.763 155 D CB 2.897 43.182 40.800 -0.858 0.000 1.311 155 D HN 0.398 nan 8.370 nan 0.000 0.420 156 N N 0.775 119.267 118.700 -0.346 0.000 2.655 156 N HA 0.192 4.931 4.740 -0.002 0.000 0.277 156 N C -0.376 175.021 175.510 -0.189 0.000 1.177 156 N CA -0.352 52.643 53.050 -0.092 0.000 0.882 156 N CB 0.405 38.872 38.487 -0.033 0.000 1.481 156 N HN 0.101 nan 8.380 nan 0.000 0.547 157 F N 1.124 121.101 119.950 0.046 0.000 2.664 157 F HA 0.045 4.571 4.527 -0.002 0.000 0.297 157 F C 1.121 176.957 175.800 0.061 0.000 1.164 157 F CA 0.447 58.479 58.000 0.053 0.000 1.472 157 F CB 0.092 39.120 39.000 0.047 0.000 1.108 157 F HN 0.577 nan 8.300 nan 0.000 0.596 158 D N -1.209 119.274 120.400 0.139 0.000 2.366 158 D HA -0.004 4.635 4.640 -0.002 0.000 0.205 158 D C 1.551 177.914 176.300 0.104 0.000 1.022 158 D CA 0.478 54.555 54.000 0.129 0.000 0.868 158 D CB -0.074 40.797 40.800 0.118 0.000 0.953 158 D HN 0.029 nan 8.370 nan 0.000 0.514 159 N N -0.336 118.390 118.700 0.043 0.000 2.280 159 N HA 0.069 4.808 4.740 -0.002 0.000 0.192 159 N C -0.672 174.850 175.510 0.020 0.000 1.109 159 N CA 0.217 53.285 53.050 0.029 0.000 0.855 159 N CB 1.415 39.890 38.487 -0.019 0.000 0.974 159 N HN -0.020 nan 8.380 nan 0.000 0.482 160 V N 1.725 121.632 119.914 -0.012 0.000 2.483 160 V HA 0.433 4.552 4.120 -0.002 0.000 0.297 160 V C -0.571 175.522 176.094 -0.002 0.000 1.027 160 V CA -0.835 61.452 62.300 -0.021 0.000 0.855 160 V CB 1.946 33.724 31.823 -0.076 0.000 0.995 160 V HN -0.147 nan 8.190 nan 0.000 0.424 161 I N 5.534 126.078 120.570 -0.043 0.000 2.378 161 I HA 0.453 4.621 4.170 -0.002 0.000 0.291 161 I C -0.104 175.985 176.117 -0.046 0.000 0.992 161 I CA -0.111 61.117 61.300 -0.121 0.000 1.154 161 I CB 1.588 39.322 38.000 -0.445 0.000 1.315 161 I HN 0.371 nan 8.210 nan 0.000 0.448 162 L N 6.172 127.422 121.223 0.045 0.000 2.357 162 L HA 0.699 5.038 4.340 -0.002 0.000 0.273 162 L C -0.646 176.201 176.870 -0.039 0.000 1.080 162 L CA -0.937 53.995 54.840 0.153 0.000 0.803 162 L CB 1.394 43.685 42.059 0.386 0.000 1.174 162 L HN 0.228 nan 8.230 nan 0.000 0.443 163 V N 2.135 121.910 119.914 -0.231 0.000 2.577 163 V HA 0.239 4.357 4.120 -0.002 0.000 0.303 163 V C -1.109 174.593 176.094 -0.653 0.000 1.042 163 V CA -0.678 61.433 62.300 -0.314 0.000 0.872 163 V CB 1.882 33.573 31.823 -0.219 0.000 0.998 163 V HN 0.492 nan 8.190 nan 0.000 0.423 164 Y N 3.989 123.944 120.300 -0.574 0.000 2.341 164 Y HA 0.537 5.086 4.550 -0.002 0.000 0.340 164 Y C 0.200 175.889 175.900 -0.352 0.000 0.997 164 Y CA -0.715 57.053 58.100 -0.554 0.000 1.149 164 Y CB 1.147 39.407 38.460 -0.334 0.000 1.171 164 Y HN 0.704 nan 8.280 nan 0.000 0.494 165 E N 8.825 128.491 120.200 -0.890 0.000 2.102 165 E HA 0.227 4.575 4.350 -0.002 0.000 0.263 165 E C -2.590 173.392 176.600 -1.030 0.000 0.894 165 E CA -2.324 53.550 56.400 -0.877 0.000 0.746 165 E CB 1.107 30.443 29.700 -0.607 0.000 1.129 165 E HN 0.469 nan 8.360 nan 0.000 0.416 166 P HA 0.032 nan 4.420 nan 0.000 0.249 166 P C 0.682 177.490 177.300 -0.821 0.000 1.737 166 P CA 0.066 62.650 63.100 -0.860 0.000 1.128 166 P CB 0.085 31.297 31.700 -0.814 0.000 1.942 167 L N 1.237 122.158 121.223 -0.505 0.000 2.189 167 L HA -0.131 4.208 4.340 -0.002 0.000 0.214 167 L C 2.400 179.103 176.870 -0.279 0.000 1.097 167 L CA 1.398 55.965 54.840 -0.455 0.000 0.764 167 L CB -1.047 40.847 42.059 -0.276 0.000 0.900 167 L HN 0.414 nan 8.230 nan 0.000 0.436 168 W N 0.089 121.306 121.300 -0.138 0.000 2.611 168 W HA 0.117 4.775 4.660 -0.002 0.000 0.251 168 W C 1.475 177.957 176.519 -0.061 0.000 1.265 168 W CA 0.650 57.953 57.345 -0.069 0.000 1.295 168 W CB -0.574 28.877 29.460 -0.014 0.000 1.129 168 W HN 0.145 nan 8.180 nan 0.000 0.630 169 A N 0.617 123.004 122.820 -0.722 0.000 2.469 169 A HA 0.268 4.587 4.320 -0.002 0.000 0.245 169 A C 0.547 177.891 177.584 -0.399 0.000 1.221 169 A CA -0.212 51.449 52.037 -0.627 0.000 0.946 169 A CB -0.208 18.139 19.000 -1.088 0.000 1.049 169 A HN 0.045 nan 8.150 nan 0.000 0.529 170 I N 1.476 121.806 120.570 -0.399 0.000 2.329 170 I HA 0.300 4.469 4.170 -0.002 0.000 0.295 170 I C 1.386 177.410 176.117 -0.156 0.000 1.109 170 I CA 0.792 61.908 61.300 -0.307 0.000 1.297 170 I CB -0.826 36.886 38.000 -0.479 0.000 1.433 170 I HN 0.427 nan 8.210 nan 0.000 0.509 171 G N 4.946 113.690 108.800 -0.092 0.000 2.249 171 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.273 171 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.273 171 G C 0.733 175.621 174.900 -0.019 0.000 1.036 171 G CA 0.816 45.897 45.100 -0.032 0.000 0.824 171 G HN 0.702 nan 8.290 nan 0.000 0.504 172 T N -3.888 110.648 114.554 -0.029 0.000 3.023 172 T HA 0.473 4.822 4.350 -0.002 0.000 0.253 172 T C 2.211 176.924 174.700 0.021 0.000 1.038 172 T CA 1.394 63.498 62.100 0.006 0.000 0.962 172 T CB 0.744 69.628 68.868 0.027 0.000 1.018 172 T HN 2.060 nan 8.240 nan 0.000 0.521 173 G N 1.536 110.341 108.800 0.008 0.000 2.195 173 G HA2 -0.224 3.734 3.960 -0.002 0.000 0.246 173 G HA3 -0.224 3.734 3.960 -0.002 0.000 0.246 173 G C -0.029 174.892 174.900 0.034 0.000 0.984 173 G CA 0.048 45.159 45.100 0.019 0.000 0.633 173 G HN 0.645 nan 8.290 nan 0.000 0.525 174 K N 0.548 120.975 120.400 0.046 0.000 2.098 174 K HA 0.653 4.972 4.320 -0.002 0.000 0.258 174 K C -0.476 176.145 176.600 0.035 0.000 0.973 174 K CA -0.207 56.138 56.287 0.097 0.000 0.898 174 K CB 1.402 34.035 32.500 0.221 0.000 1.057 174 K HN 0.091 nan 8.250 nan 0.000 0.447 175 T N 0.713 115.319 114.554 0.086 0.000 2.861 175 T HA 0.442 4.791 4.350 -0.002 0.000 0.287 175 T C -0.969 173.799 174.700 0.112 0.000 1.003 175 T CA -0.768 61.349 62.100 0.028 0.000 0.977 175 T CB 1.699 70.589 68.868 0.037 0.000 0.996 175 T HN 0.633 nan 8.240 nan 0.000 0.448 176 A N 2.720 125.546 122.820 0.010 0.000 2.289 176 A HA 0.682 5.001 4.320 -0.002 0.000 0.298 176 A C 0.762 178.425 177.584 0.132 0.000 1.208 176 A CA -0.683 51.466 52.037 0.187 0.000 0.845 176 A CB 0.055 19.095 19.000 0.067 0.000 1.125 176 A HN 0.869 nan 8.150 nan 0.000 0.517 177 T N 0.634 115.279 114.554 0.153 0.000 2.899 177 T HA 0.465 4.813 4.350 -0.002 0.000 0.284 177 T C -2.011 172.694 174.700 0.009 0.000 1.004 177 T CA -1.607 60.530 62.100 0.062 0.000 1.043 177 T CB 1.044 69.950 68.868 0.062 0.000 1.013 177 T HN 0.264 nan 8.240 nan 0.000 0.518 178 P HA -0.135 nan 4.420 nan 0.000 0.218 178 P C 1.553 178.808 177.300 -0.074 0.000 1.148 178 P CA 0.933 63.964 63.100 -0.115 0.000 0.822 178 P CB 0.090 31.732 31.700 -0.097 0.000 0.784 179 E N -0.069 120.117 120.200 -0.023 0.000 2.152 179 E HA -0.175 4.173 4.350 -0.002 0.000 0.192 179 E C 1.877 178.491 176.600 0.024 0.000 0.983 179 E CA 1.061 57.458 56.400 -0.006 0.000 0.818 179 E CB -0.950 28.752 29.700 0.002 0.000 0.758 179 E HN 0.419 nan 8.360 nan 0.000 0.467 180 Q N 0.735 120.576 119.800 0.069 0.000 2.123 180 Q HA 0.023 4.361 4.340 -0.002 0.000 0.199 180 Q C 2.256 178.366 176.000 0.183 0.000 0.966 180 Q CA 1.429 57.311 55.803 0.132 0.000 0.845 180 Q CB -0.172 28.702 28.738 0.227 0.000 0.907 180 Q HN 0.373 nan 8.270 nan 0.000 0.439 181 A N 0.865 123.778 122.820 0.156 0.000 1.898 181 A HA -0.257 4.062 4.320 -0.002 0.000 0.216 181 A C 2.039 179.671 177.584 0.080 0.000 1.181 181 A CA 1.674 53.821 52.037 0.184 0.000 0.620 181 A CB -0.503 18.418 19.000 -0.131 0.000 0.819 181 A HN 0.282 nan 8.150 nan 0.000 0.442 182 Q N 0.169 119.945 119.800 -0.040 0.000 2.124 182 Q HA -0.054 4.285 4.340 -0.002 0.000 0.202 182 Q C 1.728 177.749 176.000 0.035 0.000 0.977 182 Q CA 1.662 57.437 55.803 -0.048 0.000 0.850 182 Q CB -0.637 28.063 28.738 -0.063 0.000 0.901 182 Q HN 0.635 nan 8.270 nan 0.000 0.429 183 L N -0.716 120.529 121.223 0.036 0.000 2.083 183 L HA -0.157 4.182 4.340 -0.002 0.000 0.209 183 L C 2.227 179.107 176.870 0.016 0.000 1.083 183 L CA 0.941 55.795 54.840 0.024 0.000 0.752 183 L CB -0.415 41.652 42.059 0.014 0.000 0.899 183 L HN 0.135 nan 8.230 nan 0.000 0.433 184 V N -1.348 118.574 119.914 0.014 0.000 2.379 184 V HA -0.248 3.871 4.120 -0.002 0.000 0.245 184 V C 2.316 178.365 176.094 -0.074 0.000 1.044 184 V CA 1.521 63.752 62.300 -0.116 0.000 1.036 184 V CB -0.747 30.823 31.823 -0.421 0.000 0.664 184 V HN 0.384 nan 8.190 nan 0.000 0.453 185 H N 0.427 119.434 119.070 -0.104 0.000 2.387 185 H HA -0.137 4.417 4.556 -0.002 0.000 0.299 185 H C 2.276 177.603 175.328 -0.002 0.000 1.099 185 H CA 1.897 57.933 56.048 -0.021 0.000 1.315 185 H CB -0.139 29.640 29.762 0.027 0.000 1.380 185 H HN 0.344 nan 8.280 nan 0.000 0.513 186 K N 0.562 121.029 120.400 0.111 0.000 2.057 186 K HA -0.192 4.127 4.320 -0.002 0.000 0.207 186 K C 1.938 178.551 176.600 0.023 0.000 1.049 186 K CA 1.592 57.913 56.287 0.056 0.000 0.931 186 K CB 0.138 32.659 32.500 0.034 0.000 0.714 186 K HN 0.110 nan 8.250 nan 0.000 0.440 187 E N 0.997 121.198 120.200 0.002 0.000 2.110 187 E HA -0.102 4.247 4.350 -0.002 0.000 0.193 187 E C 1.842 178.430 176.600 -0.020 0.000 0.988 187 E CA 1.114 57.502 56.400 -0.019 0.000 0.804 187 E CB -0.095 29.584 29.700 -0.036 0.000 0.745 187 E HN 0.374 nan 8.360 nan 0.000 0.458 188 I N -0.141 120.421 120.570 -0.015 0.000 2.179 188 I HA -0.264 3.905 4.170 -0.002 0.000 0.242 188 I C 2.599 178.726 176.117 0.017 0.000 1.088 188 I CA 1.227 62.531 61.300 0.007 0.000 1.357 188 I CB -0.272 37.760 38.000 0.054 0.000 1.051 188 I HN 0.056 nan 8.210 nan 0.000 0.409 189 R N 1.480 122.000 120.500 0.033 0.000 2.120 189 R HA -0.217 4.121 4.340 -0.002 0.000 0.234 189 R C 2.349 178.652 176.300 0.006 0.000 1.123 189 R CA 1.529 57.650 56.100 0.035 0.000 0.975 189 R CB -0.141 30.189 30.300 0.048 0.000 0.866 189 R HN 0.231 nan 8.270 nan 0.000 0.446 190 K N 0.556 120.953 120.400 -0.004 0.000 2.097 190 K HA -0.137 4.182 4.320 -0.002 0.000 0.206 190 K C 1.928 178.509 176.600 -0.032 0.000 1.049 190 K CA 1.594 57.870 56.287 -0.019 0.000 0.933 190 K CB -0.097 32.391 32.500 -0.020 0.000 0.717 190 K HN 0.226 nan 8.250 nan 0.000 0.442 191 I N 0.978 121.525 120.570 -0.040 0.000 2.226 191 I HA -0.265 3.903 4.170 -0.002 0.000 0.245 191 I C 2.163 178.246 176.117 -0.057 0.000 1.100 191 I CA 0.905 62.167 61.300 -0.062 0.000 1.374 191 I CB -0.156 37.786 38.000 -0.096 0.000 1.057 191 I HN -0.030 nan 8.210 nan 0.000 0.413 192 V N 0.798 120.692 119.914 -0.033 0.000 2.515 192 V HA -0.271 3.847 4.120 -0.002 0.000 0.250 192 V C 2.483 178.548 176.094 -0.049 0.000 1.058 192 V CA 1.710 64.002 62.300 -0.012 0.000 1.064 192 V CB -0.763 31.085 31.823 0.042 0.000 0.675 192 V HN 0.418 nan 8.190 nan 0.000 0.461 193 K N 0.113 120.483 120.400 -0.051 0.000 2.057 193 K HA -0.192 4.127 4.320 -0.002 0.000 0.206 193 K C 1.731 178.296 176.600 -0.058 0.000 1.050 193 K CA 1.695 57.944 56.287 -0.063 0.000 0.935 193 K CB -0.154 32.318 32.500 -0.047 0.000 0.715 193 K HN 0.427 nan 8.250 nan 0.000 0.439 194 D N -0.267 120.103 120.400 -0.049 0.000 2.269 194 D HA -0.090 4.549 4.640 -0.002 0.000 0.208 194 D C 1.633 177.906 176.300 -0.045 0.000 0.963 194 D CA 1.491 55.464 54.000 -0.045 0.000 0.864 194 D CB 0.239 41.012 40.800 -0.045 0.000 0.936 194 D HN 0.469 nan 8.370 nan 0.000 0.505 195 T N -3.583 110.943 114.554 -0.046 0.000 2.990 195 T HA 0.083 4.431 4.350 -0.002 0.000 0.249 195 T C 1.886 176.574 174.700 -0.020 0.000 1.039 195 T CA -0.002 62.076 62.100 -0.037 0.000 1.036 195 T CB -0.124 68.716 68.868 -0.047 0.000 0.994 195 T HN 0.108 nan 8.240 nan 0.000 0.489 196 C N 0.677 119.954 119.300 -0.038 0.000 3.294 196 C HA 0.759 5.218 4.460 -0.002 0.000 0.441 196 C C 1.347 176.261 174.990 -0.127 0.000 1.364 196 C CA -0.111 58.873 59.018 -0.056 0.000 2.059 196 C CB -0.021 27.682 27.740 -0.062 0.000 2.925 196 C HN 1.007 nan 8.230 nan 0.000 0.633 197 G N 0.782 109.505 108.800 -0.128 0.000 2.428 197 G HA2 -0.015 3.944 3.960 -0.002 0.000 0.681 197 G HA3 -0.015 3.944 3.960 -0.002 0.000 0.681 197 G C -0.059 174.753 174.900 -0.146 0.000 1.340 197 G CA 0.146 45.172 45.100 -0.123 0.000 0.915 197 G HN 0.187 nan 8.290 nan 0.000 0.645 198 E N -0.049 120.088 120.200 -0.104 0.000 2.106 198 E HA -0.132 4.217 4.350 -0.002 0.000 0.192 198 E C 2.331 178.866 176.600 -0.108 0.000 0.984 198 E CA 1.642 57.987 56.400 -0.091 0.000 0.806 198 E CB -0.034 29.630 29.700 -0.059 0.000 0.750 198 E HN 0.363 nan 8.360 nan 0.000 0.458 199 K N 0.531 120.862 120.400 -0.116 0.000 2.097 199 K HA -0.173 4.146 4.320 -0.002 0.000 0.206 199 K C 2.017 178.508 176.600 -0.181 0.000 1.049 199 K CA 1.535 57.755 56.287 -0.111 0.000 0.933 199 K CB -0.046 32.402 32.500 -0.087 0.000 0.717 199 K HN 0.040 nan 8.250 nan 0.000 0.442 200 Q N -0.389 119.211 119.800 -0.334 0.000 2.083 200 Q HA 0.110 4.449 4.340 -0.002 0.000 0.198 200 Q C 2.036 177.731 176.000 -0.509 0.000 0.969 200 Q CA 1.776 57.151 55.803 -0.712 0.000 0.838 200 Q CB -0.504 27.470 28.738 -1.274 0.000 0.900 200 Q HN 0.382 nan 8.270 nan 0.000 0.436 201 A N 0.911 123.551 122.820 -0.301 0.000 1.933 201 A HA -0.189 4.129 4.320 -0.002 0.000 0.218 201 A C 1.723 179.281 177.584 -0.042 0.000 1.175 201 A CA 1.623 53.587 52.037 -0.121 0.000 0.628 201 A CB -0.496 18.454 19.000 -0.084 0.000 0.814 201 A HN 0.296 nan 8.150 nan 0.000 0.444 202 N N -0.041 118.627 118.700 -0.054 0.000 2.459 202 N HA -0.109 4.630 4.740 -0.002 0.000 0.181 202 N C 1.736 177.257 175.510 0.017 0.000 1.046 202 N CA 1.410 54.453 53.050 -0.011 0.000 0.904 202 N CB -0.161 38.314 38.487 -0.020 0.000 0.964 202 N HN 0.895 nan 8.380 nan 0.000 0.444 203 Q N -0.586 119.227 119.800 0.022 0.000 2.378 203 Q HA 0.206 4.545 4.340 -0.002 0.000 0.216 203 Q C 0.806 176.889 176.000 0.137 0.000 0.892 203 Q CA -0.041 55.807 55.803 0.075 0.000 0.931 203 Q CB 0.612 29.398 28.738 0.080 0.000 1.086 203 Q HN 0.204 nan 8.270 nan 0.000 0.528 204 I N 2.504 123.179 120.570 0.174 0.000 2.529 204 I HA 0.131 4.300 4.170 -0.002 0.000 0.284 204 I C -0.349 175.859 176.117 0.153 0.000 1.082 204 I CA -0.572 60.861 61.300 0.222 0.000 1.406 204 I CB 0.694 38.899 38.000 0.342 0.000 1.405 204 I HN 0.060 nan 8.210 nan 0.000 0.548 205 R N 6.862 127.433 120.500 0.119 0.000 2.410 205 R HA 0.585 4.924 4.340 -0.002 0.000 0.288 205 R C -1.034 175.313 176.300 0.078 0.000 1.051 205 R CA -0.029 56.125 56.100 0.091 0.000 1.021 205 R CB 0.771 31.094 30.300 0.039 0.000 1.032 205 R HN 0.528 nan 8.270 nan 0.000 0.481 206 I N 4.470 125.106 120.570 0.109 0.000 2.468 206 I HA 0.287 4.456 4.170 -0.002 0.000 0.285 206 I C -0.651 175.568 176.117 0.170 0.000 1.039 206 I CA -0.483 60.880 61.300 0.106 0.000 1.074 206 I CB 1.151 39.216 38.000 0.108 0.000 1.228 206 I HN 0.244 nan 8.210 nan 0.000 0.436 207 L N 4.886 126.176 121.223 0.112 0.000 2.358 207 L HA 0.470 4.809 4.340 -0.002 0.000 0.268 207 L C -0.820 176.268 176.870 0.364 0.000 1.032 207 L CA -1.030 53.920 54.840 0.185 0.000 0.805 207 L CB 1.155 43.270 42.059 0.092 0.000 1.253 207 L HN 0.435 nan 8.230 nan 0.000 0.452 208 Y N -0.147 120.313 120.300 0.266 0.000 2.328 208 Y HA 0.508 5.057 4.550 -0.002 0.000 0.337 208 Y C 0.595 176.598 175.900 0.172 0.000 1.008 208 Y CA -0.892 57.383 58.100 0.291 0.000 1.129 208 Y CB 1.742 40.347 38.460 0.241 0.000 1.185 208 Y HN 0.551 nan 8.280 nan 0.000 0.476 209 G N 3.808 112.293 108.800 -0.525 0.000 3.899 209 G HA2 0.350 4.309 3.960 -0.002 0.000 0.293 209 G HA3 0.350 4.309 3.960 -0.002 0.000 0.293 209 G C 0.373 174.866 174.900 -0.679 0.000 1.054 209 G CA 0.113 44.937 45.100 -0.460 0.000 0.846 209 G HN 1.010 nan 8.290 nan 0.000 0.525 210 G N 0.210 108.241 108.800 -1.282 0.000 2.509 210 G HA2 0.398 4.357 3.960 -0.002 0.000 0.269 210 G HA3 0.398 4.357 3.960 -0.002 0.000 0.269 210 G C 0.080 174.782 174.900 -0.330 0.000 1.416 210 G CA -0.293 44.307 45.100 -0.834 0.000 1.052 210 G HN 0.176 nan 8.290 nan 0.000 0.542 211 S N -0.393 115.233 115.700 -0.123 0.000 2.443 211 S HA 0.324 4.793 4.470 -0.002 0.000 0.284 211 S C -0.094 174.542 174.600 0.060 0.000 1.206 211 S CA -0.277 57.907 58.200 -0.027 0.000 1.074 211 S CB 0.572 63.755 63.200 -0.029 0.000 0.963 211 S HN 0.406 nan 8.310 nan 0.000 0.501 212 V N 5.282 125.206 119.914 0.016 0.000 2.417 212 V HA 0.497 4.616 4.120 -0.002 0.000 0.291 212 V C -0.051 175.999 176.094 -0.074 0.000 1.024 212 V CA -0.899 61.376 62.300 -0.041 0.000 0.861 212 V CB 1.301 33.021 31.823 -0.172 0.000 0.985 212 V HN 0.962 nan 8.190 nan 0.000 0.436 213 N N 1.534 120.185 118.700 -0.081 0.000 3.038 213 N HA 0.370 5.109 4.740 -0.002 0.000 0.307 213 N C 0.841 176.303 175.510 -0.080 0.000 1.441 213 N CA -0.170 52.848 53.050 -0.053 0.000 0.772 213 N CB 0.835 39.311 38.487 -0.019 0.000 1.651 213 N HN 0.411 nan 8.380 nan 0.000 0.593 214 T N -3.575 110.952 114.554 -0.045 0.000 2.962 214 T HA -0.025 4.324 4.350 -0.002 0.000 0.270 214 T C 0.838 175.514 174.700 -0.039 0.000 1.088 214 T CA 1.205 63.276 62.100 -0.048 0.000 1.127 214 T CB -0.298 68.558 68.868 -0.021 0.000 0.883 214 T HN 0.462 nan 8.240 nan 0.000 0.493 215 E N 2.228 122.410 120.200 -0.029 0.000 2.122 215 E HA 0.022 4.371 4.350 -0.002 0.000 0.190 215 E C 2.052 178.640 176.600 -0.021 0.000 0.977 215 E CA 0.890 57.278 56.400 -0.020 0.000 0.820 215 E CB -0.145 29.548 29.700 -0.011 0.000 0.770 215 E HN 0.782 nan 8.360 nan 0.000 0.462 216 N N -0.314 118.369 118.700 -0.029 0.000 2.254 216 N HA -0.056 4.683 4.740 -0.002 0.000 0.190 216 N C 1.571 177.070 175.510 -0.019 0.000 1.107 216 N CA 0.717 53.753 53.050 -0.023 0.000 0.869 216 N CB -0.840 37.636 38.487 -0.018 0.000 0.983 216 N HN 0.311 nan 8.380 nan 0.000 0.487 217 C N 0.209 119.477 119.300 -0.054 0.000 2.401 217 C HA -0.090 4.368 4.460 -0.002 0.000 0.276 217 C C 2.774 177.838 174.990 0.124 0.000 1.233 217 C CA 1.029 60.026 59.018 -0.034 0.000 1.753 217 C CB -1.526 26.084 27.740 -0.216 0.000 2.029 217 C HN 0.541 nan 8.230 nan 0.000 0.478 218 S N 2.971 118.699 115.700 0.047 0.000 2.383 218 S HA -0.166 4.303 4.470 -0.002 0.000 0.227 218 S C 1.863 176.473 174.600 0.017 0.000 1.026 218 S CA 1.818 60.040 58.200 0.037 0.000 0.981 218 S CB -1.103 62.105 63.200 0.013 0.000 0.818 218 S HN 0.955 nan 8.310 nan 0.000 0.472 219 S N 2.295 117.998 115.700 0.004 0.000 2.406 219 S HA 0.109 4.578 4.470 -0.002 0.000 0.228 219 S C 1.859 176.435 174.600 -0.040 0.000 1.020 219 S CA 0.712 58.901 58.200 -0.018 0.000 0.965 219 S CB -0.794 62.392 63.200 -0.023 0.000 0.798 219 S HN 0.475 nan 8.310 nan 0.000 0.488 220 L N 0.172 121.382 121.223 -0.022 0.000 2.044 220 L HA 0.142 4.480 4.340 -0.002 0.000 0.205 220 L C 2.550 179.356 176.870 -0.107 0.000 1.075 220 L CA 0.919 55.714 54.840 -0.074 0.000 0.747 220 L CB -0.468 41.597 42.059 0.010 0.000 0.903 220 L HN 0.278 nan 8.230 nan 0.000 0.435 221 I N -0.223 120.309 120.570 -0.063 0.000 2.567 221 I HA -0.281 3.888 4.170 -0.002 0.000 0.257 221 I C 2.493 178.500 176.117 -0.183 0.000 1.184 221 I CA 1.259 62.401 61.300 -0.264 0.000 1.451 221 I CB -0.241 37.581 38.000 -0.298 0.000 1.089 221 I HN 0.300 nan 8.210 nan 0.000 0.441 222 Q N 0.050 119.799 119.800 -0.086 0.000 2.224 222 Q HA -0.129 4.210 4.340 -0.002 0.000 0.203 222 Q C 0.481 176.456 176.000 -0.040 0.000 0.970 222 Q CA 0.502 56.282 55.803 -0.039 0.000 0.865 222 Q CB 0.116 28.841 28.738 -0.022 0.000 0.922 222 Q HN 0.450 nan 8.270 nan 0.000 0.445 223 Q N 1.030 120.782 119.800 -0.079 0.000 2.361 223 Q HA -0.077 4.262 4.340 -0.002 0.000 0.276 223 Q C 0.751 176.724 176.000 -0.044 0.000 1.022 223 Q CA 0.303 56.060 55.803 -0.076 0.000 0.898 223 Q CB 0.730 29.388 28.738 -0.132 0.000 1.246 223 Q HN 0.288 nan 8.270 nan 0.000 0.410 224 E N 1.761 121.953 120.200 -0.014 0.000 2.070 224 E HA -0.189 4.159 4.350 -0.002 0.000 0.197 224 E C 0.195 176.820 176.600 0.042 0.000 1.004 224 E CA 1.343 57.755 56.400 0.020 0.000 0.805 224 E CB 0.323 30.035 29.700 0.019 0.000 0.744 224 E HN 0.548 nan 8.360 nan 0.000 0.451 225 D N -0.286 120.136 120.400 0.036 0.000 2.342 225 D HA 0.111 4.749 4.640 -0.002 0.000 0.221 225 D C 0.146 176.530 176.300 0.140 0.000 1.101 225 D CA 0.029 54.089 54.000 0.101 0.000 0.837 225 D CB 0.622 41.505 40.800 0.137 0.000 0.938 225 D HN 0.159 nan 8.370 nan 0.000 0.508 226 I N 1.732 122.288 120.570 -0.023 0.000 2.306 226 I HA 0.089 4.257 4.170 -0.002 0.000 0.288 226 I C 0.436 176.499 176.117 -0.091 0.000 1.036 226 I CA -0.304 60.927 61.300 -0.116 0.000 1.221 226 I CB 1.324 39.107 38.000 -0.362 0.000 1.385 226 I HN -0.312 nan 8.210 nan 0.000 0.472 227 D N 5.535 125.943 120.400 0.013 0.000 2.342 227 D HA 0.294 4.933 4.640 -0.002 0.000 0.221 227 D C 0.801 177.001 176.300 -0.168 0.000 1.101 227 D CA 0.333 54.358 54.000 0.043 0.000 0.837 227 D CB 1.179 42.108 40.800 0.215 0.000 0.938 227 D HN 0.811 nan 8.370 nan 0.000 0.508 228 G N 0.267 108.811 108.800 -0.427 0.000 2.350 228 G HA2 0.263 4.222 3.960 -0.002 0.000 0.282 228 G HA3 0.263 4.222 3.960 -0.002 0.000 0.282 228 G C -1.700 172.862 174.900 -0.562 0.000 1.314 228 G CA -1.053 43.659 45.100 -0.647 0.000 0.915 228 G HN 0.033 nan 8.290 nan 0.000 0.499 229 F N -1.536 118.506 119.950 0.152 0.000 2.664 229 F HA 0.837 5.362 4.527 -0.002 0.000 0.317 229 F C -0.594 175.323 175.800 0.195 0.000 1.108 229 F CA -1.465 56.640 58.000 0.174 0.000 0.957 229 F CB 1.860 40.960 39.000 0.167 0.000 1.365 229 F HN 0.524 nan 8.300 nan 0.000 0.475 230 L N 2.582 124.021 121.223 0.360 0.000 2.366 230 L HA 0.674 5.013 4.340 -0.002 0.000 0.266 230 L C -1.098 175.887 176.870 0.193 0.000 1.010 230 L CA -0.601 54.389 54.840 0.250 0.000 0.879 230 L CB 0.764 42.903 42.059 0.132 0.000 1.228 230 L HN 0.464 nan 8.230 nan 0.000 0.439 231 V N 4.622 124.662 119.914 0.211 0.000 2.649 231 V HA 0.646 4.765 4.120 -0.002 0.000 0.292 231 V C 1.026 177.167 176.094 0.079 0.000 1.055 231 V CA 0.267 62.645 62.300 0.130 0.000 1.023 231 V CB 0.758 32.703 31.823 0.203 0.000 0.992 231 V HN 0.812 nan 8.190 nan 0.000 0.480 232 G N 1.982 110.821 108.800 0.066 0.000 3.226 232 G HA2 0.059 4.018 3.960 -0.002 0.000 0.190 232 G HA3 0.059 4.018 3.960 -0.002 0.000 0.190 232 G C 0.869 175.808 174.900 0.064 0.000 1.988 232 G CA -0.002 45.144 45.100 0.076 0.000 0.859 232 G HN 0.583 nan 8.290 nan 0.000 0.631 233 N N 1.127 119.858 118.700 0.052 0.000 2.192 233 N HA -0.105 4.633 4.740 -0.002 0.000 0.188 233 N C 2.154 177.685 175.510 0.034 0.000 1.013 233 N CA 1.305 54.376 53.050 0.035 0.000 0.863 233 N CB -0.405 38.096 38.487 0.024 0.000 0.990 233 N HN 0.362 nan 8.380 nan 0.000 0.430 234 A N 0.242 123.090 122.820 0.046 0.000 2.067 234 A HA -0.086 4.233 4.320 -0.002 0.000 0.219 234 A C 2.162 179.806 177.584 0.100 0.000 1.158 234 A CA 1.553 53.639 52.037 0.081 0.000 0.661 234 A CB -0.606 18.449 19.000 0.092 0.000 0.801 234 A HN 0.427 nan 8.150 nan 0.000 0.452 235 S N -0.630 115.047 115.700 -0.039 0.000 2.561 235 S HA 0.116 4.584 4.470 -0.002 0.000 0.225 235 S C 1.178 175.831 174.600 0.088 0.000 0.977 235 S CA 0.625 58.602 58.200 -0.372 0.000 0.926 235 S CB -0.427 62.429 63.200 -0.573 0.000 0.769 235 S HN 0.433 nan 8.310 nan 0.000 0.533 236 L N 0.228 121.479 121.223 0.047 0.000 2.653 236 L HA 0.385 4.724 4.340 -0.002 0.000 0.231 236 L C 0.275 177.122 176.870 -0.039 0.000 1.153 236 L CA 0.019 54.791 54.840 -0.113 0.000 0.933 236 L CB -0.059 41.885 42.059 -0.191 0.000 1.175 236 L HN 0.131 nan 8.230 nan 0.000 0.473 237 K N -0.513 119.957 120.400 0.117 0.000 2.340 237 K HA 0.196 4.514 4.320 -0.002 0.000 0.244 237 K C 0.541 177.316 176.600 0.291 0.000 0.973 237 K CA -0.583 55.783 56.287 0.131 0.000 0.828 237 K CB 2.352 34.916 32.500 0.105 0.000 1.226 237 K HN -0.177 nan 8.250 nan 0.000 0.437 238 E N 0.738 121.069 120.200 0.217 0.000 2.118 238 E HA -0.195 4.153 4.350 -0.002 0.000 0.195 238 E C 1.156 177.930 176.600 0.290 0.000 0.992 238 E CA 1.854 58.426 56.400 0.286 0.000 0.804 238 E CB 0.128 29.916 29.700 0.147 0.000 0.741 238 E HN 0.622 nan 8.360 nan 0.000 0.458 239 S N -0.122 115.697 115.700 0.198 0.000 2.537 239 S HA -0.153 4.316 4.470 -0.002 0.000 0.240 239 S C 1.609 176.292 174.600 0.138 0.000 0.981 239 S CA 0.332 58.613 58.200 0.134 0.000 0.948 239 S CB -0.488 62.766 63.200 0.089 0.000 0.759 239 S HN 0.381 nan 8.310 nan 0.000 0.531 240 F N 3.677 123.659 119.950 0.053 0.000 2.250 240 F HA -0.119 4.407 4.527 -0.002 0.000 0.301 240 F C 2.140 177.845 175.800 -0.159 0.000 1.077 240 F CA 1.083 59.052 58.000 -0.053 0.000 1.348 240 F CB -0.633 38.340 39.000 -0.044 0.000 1.040 240 F HN 0.209 nan 8.300 nan 0.000 0.509 241 V N -2.149 117.630 119.914 -0.226 0.000 2.490 241 V HA -0.242 3.877 4.120 -0.002 0.000 0.250 241 V C 1.953 177.898 176.094 -0.248 0.000 1.061 241 V CA 2.204 64.332 62.300 -0.287 0.000 1.064 241 V CB -0.985 30.801 31.823 -0.061 0.000 0.670 241 V HN 0.167 nan 8.190 nan 0.000 0.461 242 D N 0.627 120.934 120.400 -0.155 0.000 2.219 242 D HA 0.010 4.649 4.640 -0.002 0.000 0.205 242 D C 2.091 178.288 176.300 -0.170 0.000 0.970 242 D CA 1.506 55.436 54.000 -0.117 0.000 0.851 242 D CB -0.091 40.676 40.800 -0.055 0.000 0.943 242 D HN 0.523 nan 8.370 nan 0.000 0.488 243 I N 0.406 120.810 120.570 -0.276 0.000 2.500 243 I HA -0.126 4.043 4.170 -0.002 0.000 0.252 243 I C 2.209 178.135 176.117 -0.318 0.000 1.142 243 I CA 0.485 61.598 61.300 -0.312 0.000 1.451 243 I CB 0.020 37.796 38.000 -0.374 0.000 1.093 243 I HN -0.068 nan 8.210 nan 0.000 0.430 244 I N 0.796 121.064 120.570 -0.504 0.000 2.353 244 I HA -0.233 3.935 4.170 -0.002 0.000 0.248 244 I C 2.338 178.307 176.117 -0.246 0.000 1.119 244 I CA 1.263 62.300 61.300 -0.440 0.000 1.417 244 I CB -0.296 37.337 38.000 -0.612 0.000 1.078 244 I HN 0.129 nan 8.210 nan 0.000 0.421 245 K N 0.700 120.986 120.400 -0.190 0.000 2.211 245 K HA -0.129 4.190 4.320 -0.002 0.000 0.203 245 K C 2.196 178.768 176.600 -0.047 0.000 1.050 245 K CA 1.624 57.852 56.287 -0.098 0.000 0.945 245 K CB -0.172 32.285 32.500 -0.070 0.000 0.732 245 K HN 0.366 nan 8.250 nan 0.000 0.451 246 S N 0.353 116.032 115.700 -0.036 0.000 2.507 246 S HA -0.043 4.426 4.470 -0.002 0.000 0.235 246 S C 1.668 176.282 174.600 0.024 0.000 0.988 246 S CA 0.837 59.044 58.200 0.013 0.000 0.944 246 S CB 0.066 63.296 63.200 0.049 0.000 0.762 246 S HN 0.243 nan 8.310 nan 0.000 0.526 247 A N 0.177 123.003 122.820 0.011 0.000 2.465 247 A HA 0.622 4.941 4.320 -0.002 0.000 0.255 247 A C 0.608 178.278 177.584 0.142 0.000 1.274 247 A CA -0.548 51.516 52.037 0.045 0.000 0.920 247 A CB -0.196 18.778 19.000 -0.042 0.000 1.033 247 A HN 0.542 nan 8.150 nan 0.000 0.516 248 M N 0.000 119.637 119.600 0.061 0.000 2.572 248 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 248 M CA 0.000 55.328 55.300 0.046 0.000 0.988 248 M CB 0.000 32.606 32.600 0.010 0.000 1.302 248 M HN 0.000 nan 8.290 nan 0.000 0.411