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 3k4w_1_C DATA FIRST_RESID 1 DATA SEQUENCE LKIIDFRLRP PAMGFLNARI YTRPDIRNRF TRQLGFEPAP SAEEKSLELM DATA SEQUENCE FEEMAAAGIE QGVCVGRNSS VLGSVSNADV AAVAKAYPDK FHPVGSIEAA DATA SEQUENCE TRKEAMAQMQ EILDLGIRIV NLEPGVWATP MHVDDRRLYP LYAFCEDNGI DATA SEQUENCE PVIMMTGGNA GPDITYTNPE HIDRVLGDFP DLTVVSSHGN WPWVQEIIHV DATA SEQUENCE AFRRPNLYLS PDMYLYNLPG HADFIQAANS FLADRMLFGT AYPMCPLKEY DATA SEQUENCE TEWFLTLPIK PDAMEKILHG NAERLLAQAG R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.841 176.870 -0.048 0.000 1.165 1 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 1 L CB 0.000 42.069 42.059 0.017 0.000 0.961 2 K N 4.060 124.388 120.400 -0.120 0.000 2.298 2 K HA 0.650 4.966 4.320 -0.006 0.000 0.280 2 K C -1.058 175.505 176.600 -0.061 0.000 1.032 2 K CA -0.162 56.005 56.287 -0.199 0.000 0.958 2 K CB 0.725 32.913 32.500 -0.521 0.000 0.978 2 K HN 0.500 nan 8.250 nan 0.000 0.472 3 I N 5.964 126.493 120.570 -0.068 0.000 2.512 3 I HA 0.291 4.458 4.170 -0.006 0.000 0.287 3 I C -0.542 175.571 176.117 -0.007 0.000 1.069 3 I CA -0.736 60.509 61.300 -0.092 0.000 1.056 3 I CB 1.827 39.654 38.000 -0.287 0.000 1.229 3 I HN 0.479 nan 8.210 nan 0.000 0.429 4 I N 4.735 125.362 120.570 0.095 0.000 2.312 4 I HA 0.203 4.369 4.170 -0.006 0.000 0.290 4 I C -0.328 175.979 176.117 0.318 0.000 1.008 4 I CA -0.370 61.047 61.300 0.195 0.000 1.226 4 I CB 1.313 39.458 38.000 0.240 0.000 1.371 4 I HN 0.515 nan 8.210 nan 0.000 0.468 5 D N 5.627 126.208 120.400 0.302 0.000 2.316 5 D HA 0.052 4.688 4.640 -0.006 0.000 0.245 5 D C 0.300 176.721 176.300 0.201 0.000 1.171 5 D CA -0.004 54.201 54.000 0.342 0.000 0.856 5 D CB 0.771 41.698 40.800 0.212 0.000 1.090 5 D HN 0.353 nan 8.370 nan 0.000 0.476 6 F N 3.519 123.499 119.950 0.049 0.000 2.811 6 F HA 0.176 4.700 4.527 -0.004 0.000 0.301 6 F C 0.967 176.741 175.800 -0.044 0.000 1.151 6 F CA 0.251 58.257 58.000 0.011 0.000 1.412 6 F CB 0.292 39.297 39.000 0.008 0.000 1.113 6 F HN 0.233 nan 8.300 nan 0.000 0.579 7 R N 1.364 121.851 120.500 -0.021 0.000 2.569 7 R HA 0.439 4.775 4.340 -0.006 0.000 0.293 7 R C -2.156 174.082 176.300 -0.103 0.000 1.186 7 R CA -0.450 55.603 56.100 -0.079 0.000 0.956 7 R CB 0.947 31.205 30.300 -0.071 0.000 1.196 7 R HN 0.182 nan 8.270 nan 0.000 0.444 8 L N 3.320 124.475 121.223 -0.113 0.000 2.431 8 L HA 0.627 4.963 4.340 -0.006 0.000 0.266 8 L C -1.325 175.409 176.870 -0.227 0.000 0.978 8 L CA -0.760 54.022 54.840 -0.098 0.000 0.822 8 L CB 2.020 44.018 42.059 -0.103 0.000 1.310 8 L HN 0.484 nan 8.230 nan 0.000 0.409 9 R N 4.480 124.865 120.500 -0.192 0.000 2.472 9 R HA 0.438 4.774 4.340 -0.006 0.000 0.294 9 R C -2.629 173.493 176.300 -0.296 0.000 1.243 9 R CA -1.810 53.970 56.100 -0.535 0.000 1.023 9 R CB 1.058 31.224 30.300 -0.222 0.000 1.157 9 R HN 0.254 nan 8.270 nan 0.000 0.530 10 P HA 0.184 nan 4.420 nan 0.000 0.274 10 P C -2.376 174.751 177.300 -0.289 0.000 1.237 10 P CA -1.747 61.175 63.100 -0.296 0.000 0.793 10 P CB 0.551 31.917 31.700 -0.556 0.000 0.977 11 P HA 0.233 nan 4.420 nan 0.000 0.226 11 P C -0.812 176.290 177.300 -0.329 0.000 1.783 11 P CA 0.177 62.928 63.100 -0.580 0.000 0.980 11 P CB -0.514 30.919 31.700 -0.445 0.000 1.967 12 A N 2.165 124.870 122.820 -0.191 0.000 2.422 12 A HA 0.749 5.065 4.320 -0.006 0.000 0.302 12 A C 0.435 178.057 177.584 0.064 0.000 1.041 12 A CA -0.611 51.402 52.037 -0.040 0.000 0.708 12 A CB 1.016 20.016 19.000 0.000 0.000 1.257 12 A HN 0.244 nan 8.150 nan 0.000 0.414 13 M N 0.224 119.839 119.600 0.026 0.000 7.319 13 M HA -0.333 4.143 4.480 -0.006 0.000 0.313 13 M C 1.601 177.889 176.300 -0.019 0.000 0.480 13 M CA 1.982 57.289 55.300 0.012 0.000 1.311 13 M CB -1.380 31.233 32.600 0.023 0.000 0.421 13 M HN 1.199 nan 8.290 nan 0.000 0.852 14 G N -0.829 107.924 108.800 -0.077 0.000 2.450 14 G HA2 -0.129 3.828 3.960 -0.006 0.000 0.220 14 G HA3 -0.129 3.828 3.960 -0.006 0.000 0.220 14 G C 0.869 175.692 174.900 -0.128 0.000 1.130 14 G CA 1.441 46.456 45.100 -0.142 0.000 0.760 14 G HN 0.461 nan 8.290 nan 0.000 0.557 15 F N 0.818 120.736 119.950 -0.054 0.000 2.192 15 F HA -0.038 4.485 4.527 -0.007 0.000 0.301 15 F C 2.540 178.344 175.800 0.006 0.000 1.079 15 F CA 0.755 58.745 58.000 -0.016 0.000 1.303 15 F CB -0.310 38.668 39.000 -0.037 0.000 1.024 15 F HN 0.045 nan 8.300 nan 0.000 0.494 16 L N -0.243 121.002 121.223 0.036 0.000 2.353 16 L HA -0.211 4.125 4.340 -0.006 0.000 0.220 16 L C 1.566 178.475 176.870 0.065 0.000 1.133 16 L CA 0.763 55.575 54.840 -0.047 0.000 0.798 16 L CB -0.610 41.375 42.059 -0.123 0.000 0.922 16 L HN 0.172 nan 8.230 nan 0.000 0.445 17 N N 0.212 118.943 118.700 0.051 0.000 2.467 17 N HA 0.064 4.801 4.740 -0.006 0.000 0.184 17 N C 0.637 176.181 175.510 0.057 0.000 1.106 17 N CA 0.336 53.408 53.050 0.037 0.000 0.892 17 N CB 0.106 38.588 38.487 -0.007 0.000 0.969 17 N HN 0.184 nan 8.380 nan 0.000 0.454 18 A N 0.406 123.290 122.820 0.106 0.000 2.322 18 A HA 0.292 4.609 4.320 -0.006 0.000 0.269 18 A C 1.219 178.852 177.584 0.083 0.000 1.094 18 A CA -0.443 51.650 52.037 0.094 0.000 0.807 18 A CB 0.739 19.821 19.000 0.136 0.000 1.047 18 A HN 0.115 nan 8.150 nan 0.000 0.487 19 R N 0.843 121.367 120.500 0.041 0.000 2.159 19 R HA -0.196 4.141 4.340 -0.006 0.000 0.237 19 R C 1.779 178.061 176.300 -0.031 0.000 1.131 19 R CA 1.828 57.938 56.100 0.016 0.000 0.982 19 R CB -0.806 29.501 30.300 0.011 0.000 0.868 19 R HN 0.905 nan 8.270 nan 0.000 0.453 20 I N -2.810 117.713 120.570 -0.079 0.000 2.300 20 I HA -0.312 3.854 4.170 -0.006 0.000 0.252 20 I C 1.216 177.099 176.117 -0.390 0.000 1.119 20 I CA 1.712 62.855 61.300 -0.262 0.000 1.384 20 I CB -0.358 37.427 38.000 -0.357 0.000 1.062 20 I HN 0.046 nan 8.210 nan 0.000 0.426 21 Y N 1.044 121.318 120.300 -0.043 0.000 2.581 21 Y HA 0.067 4.615 4.550 -0.003 0.000 0.271 21 Y C 2.830 178.714 175.900 -0.027 0.000 1.100 21 Y CA 0.908 58.981 58.100 -0.044 0.000 1.281 21 Y CB -0.233 38.209 38.460 -0.029 0.000 1.237 21 Y HN 0.238 nan 8.280 nan 0.000 0.514 22 T N -1.895 112.729 114.554 0.116 0.000 3.088 22 T HA 0.081 4.427 4.350 -0.006 0.000 0.259 22 T C 0.938 175.658 174.700 0.034 0.000 1.122 22 T CA 0.463 62.604 62.100 0.068 0.000 1.095 22 T CB 0.033 68.932 68.868 0.053 0.000 0.930 22 T HN -0.133 nan 8.240 nan 0.000 0.508 23 R N 1.476 121.985 120.500 0.015 0.000 2.748 23 R HA 0.311 4.647 4.340 -0.006 0.000 0.283 23 R C -2.462 173.827 176.300 -0.019 0.000 1.507 23 R CA -2.233 53.868 56.100 0.002 0.000 1.666 23 R CB 0.981 31.283 30.300 0.003 0.000 1.237 23 R HN 0.269 nan 8.270 nan 0.000 0.633 24 P HA -0.136 nan 4.420 nan 0.000 0.222 24 P C 0.827 178.111 177.300 -0.027 0.000 1.147 24 P CA 0.994 64.070 63.100 -0.040 0.000 0.790 24 P CB 0.306 31.996 31.700 -0.017 0.000 0.780 25 D N 0.425 120.820 120.400 -0.008 0.000 2.104 25 D HA -0.177 4.459 4.640 -0.006 0.000 0.194 25 D C 1.949 178.253 176.300 0.006 0.000 0.994 25 D CA 1.144 55.143 54.000 -0.000 0.000 0.830 25 D CB -1.087 39.716 40.800 0.005 0.000 0.959 25 D HN 0.206 nan 8.370 nan 0.000 0.452 26 I N 0.607 121.182 120.570 0.008 0.000 2.142 26 I HA -0.220 3.946 4.170 -0.006 0.000 0.240 26 I C 3.047 179.188 176.117 0.040 0.000 1.078 26 I CA 0.944 62.261 61.300 0.029 0.000 1.343 26 I CB -0.351 37.669 38.000 0.033 0.000 1.046 26 I HN -0.053 nan 8.210 nan 0.000 0.405 27 R N 1.227 121.718 120.500 -0.015 0.000 2.094 27 R HA -0.236 4.100 4.340 -0.006 0.000 0.239 27 R C 2.111 178.399 176.300 -0.020 0.000 1.137 27 R CA 2.307 58.371 56.100 -0.060 0.000 0.943 27 R CB -0.335 29.857 30.300 -0.180 0.000 0.850 27 R HN 0.356 nan 8.270 nan 0.000 0.433 28 N N 0.618 119.301 118.700 -0.027 0.000 2.149 28 N HA -0.158 4.579 4.740 -0.006 0.000 0.188 28 N C 1.771 177.300 175.510 0.032 0.000 1.019 28 N CA 1.195 54.241 53.050 -0.007 0.000 0.857 28 N CB -0.347 38.133 38.487 -0.012 0.000 0.997 28 N HN 0.306 nan 8.380 nan 0.000 0.426 29 R N -0.511 120.014 120.500 0.042 0.000 2.091 29 R HA -0.120 4.216 4.340 -0.006 0.000 0.238 29 R C 1.854 178.204 176.300 0.083 0.000 1.136 29 R CA 1.036 57.162 56.100 0.044 0.000 0.959 29 R CB -0.422 29.895 30.300 0.027 0.000 0.856 29 R HN 0.205 nan 8.270 nan 0.000 0.437 30 F N 1.356 121.278 119.950 -0.047 0.000 2.128 30 F HA -0.124 4.400 4.527 -0.005 0.000 0.295 30 F C 2.237 177.999 175.800 -0.062 0.000 1.100 30 F CA 1.437 59.404 58.000 -0.055 0.000 1.260 30 F CB -0.656 38.303 39.000 -0.069 0.000 1.009 30 F HN -0.117 nan 8.300 nan 0.000 0.476 31 T N 0.960 115.649 114.554 0.226 0.000 2.665 31 T HA -0.240 4.106 4.350 -0.006 0.000 0.268 31 T C 2.099 176.871 174.700 0.121 0.000 1.035 31 T CA 1.997 64.172 62.100 0.125 0.000 1.151 31 T CB -0.284 68.595 68.868 0.018 0.000 0.862 31 T HN 0.256 nan 8.240 nan 0.000 0.438 32 R N 0.633 121.176 120.500 0.072 0.000 2.115 32 R HA -0.002 4.334 4.340 -0.006 0.000 0.226 32 R C 2.667 178.967 176.300 0.000 0.000 1.100 32 R CA 0.973 57.091 56.100 0.029 0.000 0.980 32 R CB -0.260 30.049 30.300 0.015 0.000 0.875 32 R HN 0.473 nan 8.270 nan 0.000 0.445 33 Q N 0.941 120.738 119.800 -0.004 0.000 2.124 33 Q HA -0.112 4.224 4.340 -0.006 0.000 0.202 33 Q C 2.065 178.042 176.000 -0.040 0.000 0.977 33 Q CA 1.104 56.878 55.803 -0.048 0.000 0.850 33 Q CB 0.059 28.728 28.738 -0.115 0.000 0.901 33 Q HN 0.359 nan 8.270 nan 0.000 0.429 34 L N -1.224 120.009 121.223 0.017 0.000 2.201 34 L HA -0.068 4.268 4.340 -0.006 0.000 0.212 34 L C 1.111 177.947 176.870 -0.056 0.000 1.105 34 L CA 1.305 56.162 54.840 0.029 0.000 0.775 34 L CB -0.103 42.035 42.059 0.131 0.000 0.913 34 L HN 0.657 nan 8.230 nan 0.000 0.440 35 G N -1.494 107.234 108.800 -0.119 0.000 2.141 35 G HA2 -0.215 3.741 3.960 -0.006 0.000 0.164 35 G HA3 -0.215 3.741 3.960 -0.006 0.000 0.164 35 G C -0.211 174.408 174.900 -0.467 0.000 1.009 35 G CA -0.532 44.434 45.100 -0.223 0.000 0.677 35 G HN 0.126 nan 8.290 nan 0.000 0.508 36 F N 0.379 120.264 119.950 -0.109 0.000 2.575 36 F HA 0.752 5.276 4.527 -0.005 0.000 0.330 36 F C 0.488 176.245 175.800 -0.072 0.000 1.056 36 F CA -1.196 56.724 58.000 -0.133 0.000 0.964 36 F CB 1.211 40.096 39.000 -0.191 0.000 1.258 36 F HN -0.144 nan 8.300 nan 0.000 0.484 37 E N 1.435 121.748 120.200 0.189 0.000 2.204 37 E HA 0.340 4.687 4.350 -0.006 0.000 0.276 37 E C -2.474 174.164 176.600 0.063 0.000 0.974 37 E CA -2.063 54.392 56.400 0.091 0.000 0.815 37 E CB 1.275 31.016 29.700 0.069 0.000 1.119 37 E HN 0.133 nan 8.360 nan 0.000 0.393 38 P HA -0.026 nan 4.420 nan 0.000 0.266 38 P C -0.868 176.423 177.300 -0.014 0.000 1.195 38 P CA 0.141 63.227 63.100 -0.025 0.000 0.768 38 P CB 0.433 32.117 31.700 -0.028 0.000 0.838 39 A N 6.309 129.109 122.820 -0.034 0.000 2.524 39 A HA 0.202 4.519 4.320 -0.006 0.000 0.250 39 A C -1.068 176.539 177.584 0.038 0.000 1.078 39 A CA -0.712 51.343 52.037 0.030 0.000 0.761 39 A CB -0.686 18.385 19.000 0.118 0.000 1.012 39 A HN 0.430 nan 8.150 nan 0.000 0.500 40 P HA -0.213 nan 4.420 nan 0.000 0.215 40 P C 1.650 178.981 177.300 0.051 0.000 1.153 40 P CA 2.071 65.194 63.100 0.039 0.000 0.853 40 P CB -0.132 31.589 31.700 0.034 0.000 0.788 41 S N -0.278 115.467 115.700 0.075 0.000 2.419 41 S HA -0.074 4.392 4.470 -0.006 0.000 0.233 41 S C 2.108 176.783 174.600 0.124 0.000 1.016 41 S CA 1.172 59.422 58.200 0.084 0.000 0.974 41 S CB -1.233 62.016 63.200 0.082 0.000 0.786 41 S HN 0.160 nan 8.310 nan 0.000 0.492 42 A N 1.622 124.521 122.820 0.131 0.000 1.935 42 A HA 0.096 4.412 4.320 -0.006 0.000 0.214 42 A C 2.256 179.893 177.584 0.089 0.000 1.178 42 A CA 0.912 53.020 52.037 0.119 0.000 0.640 42 A CB -0.446 18.478 19.000 -0.126 0.000 0.825 42 A HN 0.385 nan 8.150 nan 0.000 0.447 43 E N 0.466 120.689 120.200 0.039 0.000 2.110 43 E HA -0.147 4.199 4.350 -0.006 0.000 0.193 43 E C 1.518 178.141 176.600 0.038 0.000 0.988 43 E CA 1.116 57.533 56.400 0.029 0.000 0.804 43 E CB -0.138 29.572 29.700 0.016 0.000 0.745 43 E HN 0.589 nan 8.360 nan 0.000 0.458 44 E N 0.251 120.473 120.200 0.038 0.000 2.474 44 E HA 0.020 4.367 4.350 -0.006 0.000 0.194 44 E C 0.033 176.642 176.600 0.016 0.000 1.041 44 E CA -0.021 56.394 56.400 0.025 0.000 0.874 44 E CB 0.131 29.843 29.700 0.019 0.000 0.914 44 E HN 0.195 nan 8.360 nan 0.000 0.498 45 K N 0.875 121.291 120.400 0.028 0.000 3.150 45 K HA -0.137 4.180 4.320 -0.006 0.000 0.267 45 K C -0.258 176.302 176.600 -0.067 0.000 1.028 45 K CA 0.616 56.883 56.287 -0.032 0.000 0.753 45 K CB -1.723 30.745 32.500 -0.054 0.000 1.288 45 K HN -0.005 nan 8.250 nan 0.000 0.473 46 S N 0.801 116.478 115.700 -0.037 0.000 2.566 46 S HA 0.358 4.825 4.470 -0.006 0.000 0.324 46 S C 0.742 175.289 174.600 -0.089 0.000 1.081 46 S CA -0.915 57.258 58.200 -0.046 0.000 1.105 46 S CB 1.293 64.484 63.200 -0.014 0.000 0.981 46 S HN 0.339 nan 8.310 nan 0.000 0.464 47 L N 4.965 126.113 121.223 -0.126 0.000 2.042 47 L HA 0.020 4.356 4.340 -0.006 0.000 0.210 47 L C 2.317 179.060 176.870 -0.212 0.000 1.076 47 L CA 1.963 56.651 54.840 -0.253 0.000 0.749 47 L CB -0.551 41.388 42.059 -0.201 0.000 0.893 47 L HN 0.667 nan 8.230 nan 0.000 0.432 48 E N -0.383 119.810 120.200 -0.012 0.000 2.049 48 E HA -0.275 4.071 4.350 -0.006 0.000 0.198 48 E C 2.345 178.967 176.600 0.037 0.000 1.007 48 E CA 1.592 58.043 56.400 0.085 0.000 0.809 48 E CB -0.677 29.062 29.700 0.065 0.000 0.749 48 E HN 0.495 nan 8.360 nan 0.000 0.450 49 L N 0.329 121.548 121.223 -0.007 0.000 2.083 49 L HA -0.141 4.195 4.340 -0.006 0.000 0.209 49 L C 2.599 179.441 176.870 -0.047 0.000 1.083 49 L CA 0.873 55.709 54.840 -0.006 0.000 0.752 49 L CB -0.168 41.893 42.059 0.003 0.000 0.899 49 L HN 0.223 nan 8.230 nan 0.000 0.433 50 M N -1.024 118.494 119.600 -0.138 0.000 2.067 50 M HA -0.275 4.201 4.480 -0.006 0.000 0.260 50 M C 2.261 178.397 176.300 -0.274 0.000 1.069 50 M CA 2.007 57.151 55.300 -0.260 0.000 1.117 50 M CB -0.302 32.064 32.600 -0.390 0.000 1.334 50 M HN 0.133 nan 8.290 nan 0.000 0.407 51 F N 1.272 121.139 119.950 -0.139 0.000 2.154 51 F HA -0.240 4.281 4.527 -0.009 0.000 0.301 51 F C 2.301 178.029 175.800 -0.120 0.000 1.087 51 F CA 1.686 59.589 58.000 -0.161 0.000 1.274 51 F CB -0.952 37.939 39.000 -0.182 0.000 1.009 51 F HN 0.335 nan 8.300 nan 0.000 0.485 52 E N -0.225 120.028 120.200 0.088 0.000 2.107 52 E HA -0.170 4.176 4.350 -0.006 0.000 0.191 52 E C 2.001 178.608 176.600 0.012 0.000 0.982 52 E CA 1.200 57.625 56.400 0.043 0.000 0.809 52 E CB -0.273 29.446 29.700 0.032 0.000 0.756 52 E HN 0.516 nan 8.360 nan 0.000 0.459 53 E N 0.775 120.967 120.200 -0.014 0.000 2.106 53 E HA -0.163 4.183 4.350 -0.006 0.000 0.192 53 E C 2.017 178.596 176.600 -0.034 0.000 0.984 53 E CA 0.790 57.176 56.400 -0.023 0.000 0.806 53 E CB -0.070 29.608 29.700 -0.036 0.000 0.750 53 E HN 0.187 nan 8.360 nan 0.000 0.458 54 M N 0.598 120.162 119.600 -0.061 0.000 2.080 54 M HA -0.222 4.255 4.480 -0.006 0.000 0.260 54 M C 2.325 178.614 176.300 -0.018 0.000 1.068 54 M CA 1.818 57.087 55.300 -0.051 0.000 1.109 54 M CB -0.091 32.482 32.600 -0.045 0.000 1.342 54 M HN 0.203 nan 8.290 nan 0.000 0.405 55 A N -0.122 122.693 122.820 -0.008 0.000 1.902 55 A HA -0.086 4.230 4.320 -0.006 0.000 0.217 55 A C 2.231 179.811 177.584 -0.007 0.000 1.181 55 A CA 1.909 53.938 52.037 -0.014 0.000 0.623 55 A CB -1.137 17.854 19.000 -0.014 0.000 0.818 55 A HN 0.624 nan 8.150 nan 0.000 0.443 56 A N -0.446 122.376 122.820 0.002 0.000 1.972 56 A HA 0.229 4.545 4.320 -0.006 0.000 0.219 56 A C 2.314 179.910 177.584 0.020 0.000 1.169 56 A CA 1.799 53.843 52.037 0.012 0.000 0.635 56 A CB -0.701 18.310 19.000 0.017 0.000 0.810 56 A HN 1.051 nan 8.150 nan 0.000 0.446 57 A N -1.948 120.884 122.820 0.020 0.000 2.169 57 A HA 0.396 4.712 4.320 -0.006 0.000 0.212 57 A C 1.878 179.475 177.584 0.020 0.000 1.153 57 A CA 1.276 53.337 52.037 0.040 0.000 0.756 57 A CB -0.782 18.252 19.000 0.058 0.000 0.813 57 A HN 1.849 nan 8.150 nan 0.000 0.471 58 G N -0.935 107.863 108.800 -0.003 0.000 2.143 58 G HA2 -0.219 3.738 3.960 -0.006 0.000 0.249 58 G HA3 -0.219 3.738 3.960 -0.006 0.000 0.249 58 G C 0.087 174.960 174.900 -0.044 0.000 0.981 58 G CA 0.215 45.300 45.100 -0.024 0.000 0.665 58 G HN 0.486 nan 8.290 nan 0.000 0.528 59 I N 0.746 121.298 120.570 -0.030 0.000 2.363 59 I HA 0.279 4.445 4.170 -0.006 0.000 0.292 59 I C 1.437 177.535 176.117 -0.032 0.000 1.075 59 I CA -0.359 60.926 61.300 -0.026 0.000 1.333 59 I CB 1.248 39.260 38.000 0.020 0.000 1.415 59 I HN 0.141 nan 8.210 nan 0.000 0.502 60 E N 4.370 124.547 120.200 -0.037 0.000 2.051 60 E HA -0.025 4.321 4.350 -0.006 0.000 0.189 60 E C 0.054 176.623 176.600 -0.052 0.000 0.979 60 E CA 1.305 57.675 56.400 -0.051 0.000 0.803 60 E CB 0.370 30.040 29.700 -0.049 0.000 0.761 60 E HN 0.600 nan 8.360 nan 0.000 0.451 61 Q N -1.748 118.055 119.800 0.003 0.000 2.451 61 Q HA 0.656 4.992 4.340 -0.006 0.000 0.281 61 Q C -0.990 175.072 176.000 0.104 0.000 1.099 61 Q CA -0.764 55.054 55.803 0.025 0.000 0.806 61 Q CB 2.408 31.212 28.738 0.111 0.000 1.419 61 Q HN 0.180 nan 8.270 nan 0.000 0.427 62 G N -0.068 108.825 108.800 0.155 0.000 2.638 62 G HA2 0.533 4.490 3.960 -0.006 0.000 0.302 62 G HA3 0.533 4.490 3.960 -0.006 0.000 0.302 62 G C -1.299 173.709 174.900 0.180 0.000 1.365 62 G CA -0.401 44.815 45.100 0.194 0.000 0.987 62 G HN 0.317 nan 8.290 nan 0.000 0.495 63 V N 1.183 121.103 119.914 0.009 0.000 2.348 63 V HA 0.178 4.294 4.120 -0.006 0.000 0.270 63 V C 0.140 176.145 176.094 -0.147 0.000 1.037 63 V CA -0.726 61.497 62.300 -0.128 0.000 0.872 63 V CB 0.895 32.385 31.823 -0.557 0.000 1.002 63 V HN 0.818 nan 8.190 nan 0.000 0.464 64 C N 6.061 125.291 119.300 -0.117 0.000 2.345 64 C HA 0.283 4.739 4.460 -0.006 0.000 0.349 64 C C 0.702 175.698 174.990 0.009 0.000 1.130 64 C CA -0.855 58.057 59.018 -0.176 0.000 1.574 64 C CB -0.931 26.661 27.740 -0.247 0.000 2.108 64 C HN 0.639 nan 8.230 nan 0.000 0.516 65 V N 4.627 124.545 119.914 0.007 0.000 2.372 65 V HA 0.363 4.479 4.120 -0.006 0.000 0.261 65 V C 1.301 177.555 176.094 0.266 0.000 1.055 65 V CA -0.006 62.347 62.300 0.089 0.000 0.930 65 V CB 0.174 32.009 31.823 0.020 0.000 1.031 65 V HN 1.029 nan 8.190 nan 0.000 0.479 66 G N 4.464 113.380 108.800 0.193 0.000 2.568 66 G HA2 0.217 4.173 3.960 -0.006 0.000 0.231 66 G HA3 0.217 4.173 3.960 -0.006 0.000 0.231 66 G C -0.026 174.929 174.900 0.092 0.000 1.261 66 G CA -0.131 45.014 45.100 0.074 0.000 0.855 66 G HN 0.847 nan 8.290 nan 0.000 0.576 67 R N 0.621 121.141 120.500 0.033 0.000 2.574 67 R HA 0.329 4.665 4.340 -0.006 0.000 0.288 67 R C -1.367 174.946 176.300 0.023 0.000 1.004 67 R CA -0.786 55.354 56.100 0.066 0.000 0.895 67 R CB 1.199 31.554 30.300 0.091 0.000 1.191 67 R HN 0.493 nan 8.270 nan 0.000 0.444 68 N N 2.040 120.779 118.700 0.064 0.000 2.531 68 N HA 0.202 4.938 4.740 -0.006 0.000 0.268 68 N C -1.940 173.607 175.510 0.062 0.000 1.023 68 N CA -0.284 52.770 53.050 0.008 0.000 0.896 68 N CB 2.118 40.560 38.487 -0.075 0.000 1.233 68 N HN 0.550 nan 8.380 nan 0.000 0.512 69 S N 0.749 116.485 115.700 0.060 0.000 2.677 69 S HA 0.270 4.737 4.470 -0.006 0.000 0.283 69 S C 0.847 175.477 174.600 0.049 0.000 1.159 69 S CA -0.432 57.837 58.200 0.115 0.000 1.001 69 S CB 1.026 64.309 63.200 0.138 0.000 1.032 69 S HN 0.336 nan 8.310 nan 0.000 0.487 70 S N 2.704 118.426 115.700 0.038 0.000 2.400 70 S HA -0.125 4.342 4.470 -0.006 0.000 0.232 70 S C 1.874 176.488 174.600 0.023 0.000 1.025 70 S CA 1.850 60.059 58.200 0.015 0.000 0.993 70 S CB -0.368 62.837 63.200 0.008 0.000 0.808 70 S HN 0.850 nan 8.310 nan 0.000 0.478 71 V N -0.731 119.206 119.914 0.039 0.000 2.500 71 V HA 0.188 4.305 4.120 -0.006 0.000 0.243 71 V C 1.775 177.888 176.094 0.032 0.000 1.039 71 V CA 0.896 63.215 62.300 0.031 0.000 1.053 71 V CB -0.766 31.075 31.823 0.029 0.000 0.695 71 V HN 0.366 nan 8.190 nan 0.000 0.463 72 L N 1.125 122.375 121.223 0.044 0.000 2.509 72 L HA 0.561 4.897 4.340 -0.006 0.000 0.222 72 L C 1.094 177.987 176.870 0.038 0.000 1.123 72 L CA 0.814 55.680 54.840 0.043 0.000 0.856 72 L CB -0.311 41.781 42.059 0.055 0.000 0.985 72 L HN 0.704 nan 8.230 nan 0.000 0.456 73 G N -0.719 108.101 108.800 0.032 0.000 2.484 73 G HA2 -0.078 3.878 3.960 -0.006 0.000 0.685 73 G HA3 -0.078 3.878 3.960 -0.006 0.000 0.685 73 G C -0.940 173.966 174.900 0.010 0.000 1.294 73 G CA -0.886 44.227 45.100 0.022 0.000 0.879 73 G HN -0.076 nan 8.290 nan 0.000 0.646 74 S N -0.989 114.701 115.700 -0.017 0.000 2.557 74 S HA 0.728 5.194 4.470 -0.006 0.000 0.291 74 S C -0.413 174.133 174.600 -0.091 0.000 1.116 74 S CA -0.255 57.916 58.200 -0.049 0.000 0.992 74 S CB 1.926 65.093 63.200 -0.055 0.000 1.028 74 S HN 1.833 nan 8.310 nan 0.000 0.484 75 V N 4.244 124.067 119.914 -0.151 0.000 2.409 75 V HA 0.674 4.791 4.120 -0.006 0.000 0.291 75 V C 0.141 176.086 176.094 -0.247 0.000 1.020 75 V CA -0.589 61.550 62.300 -0.269 0.000 0.848 75 V CB 1.446 32.936 31.823 -0.555 0.000 0.990 75 V HN 1.017 nan 8.190 nan 0.000 0.430 76 S N 5.329 120.908 115.700 -0.201 0.000 2.579 76 S HA 0.192 4.658 4.470 -0.006 0.000 0.275 76 S C 0.938 175.441 174.600 -0.161 0.000 1.345 76 S CA -0.212 57.897 58.200 -0.152 0.000 1.031 76 S CB 0.617 63.750 63.200 -0.112 0.000 0.892 76 S HN 0.829 nan 8.310 nan 0.000 0.529 77 N N 1.704 120.336 118.700 -0.113 0.000 2.244 77 N HA -0.081 4.656 4.740 -0.006 0.000 0.183 77 N C 1.972 177.442 175.510 -0.068 0.000 1.016 77 N CA 1.336 54.334 53.050 -0.086 0.000 0.866 77 N CB -1.058 37.395 38.487 -0.056 0.000 0.980 77 N HN 0.824 nan 8.380 nan 0.000 0.430 78 A N 1.602 124.383 122.820 -0.065 0.000 1.908 78 A HA -0.178 4.139 4.320 -0.006 0.000 0.218 78 A C 1.817 179.371 177.584 -0.051 0.000 1.181 78 A CA 1.713 53.721 52.037 -0.048 0.000 0.627 78 A CB -0.414 18.559 19.000 -0.044 0.000 0.818 78 A HN 0.106 nan 8.150 nan 0.000 0.445 79 D N -0.261 120.088 120.400 -0.085 0.000 2.097 79 D HA -0.096 4.540 4.640 -0.006 0.000 0.195 79 D C 2.107 178.366 176.300 -0.069 0.000 0.989 79 D CA 1.453 55.400 54.000 -0.088 0.000 0.827 79 D CB -0.597 40.117 40.800 -0.144 0.000 0.966 79 D HN 0.218 nan 8.370 nan 0.000 0.456 80 V N 1.573 121.412 119.914 -0.124 0.000 2.282 80 V HA -0.294 3.823 4.120 -0.006 0.000 0.249 80 V C 2.549 178.669 176.094 0.042 0.000 1.057 80 V CA 2.037 64.325 62.300 -0.021 0.000 1.032 80 V CB -1.031 30.767 31.823 -0.041 0.000 0.645 80 V HN 0.209 nan 8.190 nan 0.000 0.447 81 A N -0.110 122.720 122.820 0.017 0.000 1.933 81 A HA -0.088 4.228 4.320 -0.006 0.000 0.218 81 A C 2.401 180.012 177.584 0.045 0.000 1.175 81 A CA 2.172 54.230 52.037 0.034 0.000 0.628 81 A CB -0.734 18.277 19.000 0.017 0.000 0.814 81 A HN 0.609 nan 8.150 nan 0.000 0.444 82 A N -0.676 122.164 122.820 0.034 0.000 1.897 82 A HA 0.068 4.385 4.320 -0.006 0.000 0.215 82 A C 2.190 179.827 177.584 0.089 0.000 1.181 82 A CA 1.558 53.620 52.037 0.041 0.000 0.620 82 A CB -0.825 18.188 19.000 0.021 0.000 0.821 82 A HN 0.365 nan 8.150 nan 0.000 0.443 83 V N -0.086 119.905 119.914 0.129 0.000 2.407 83 V HA -0.250 3.867 4.120 -0.006 0.000 0.248 83 V C 2.999 179.288 176.094 0.325 0.000 1.055 83 V CA 1.964 64.401 62.300 0.229 0.000 1.049 83 V CB -1.109 30.809 31.823 0.159 0.000 0.662 83 V HN 0.605 nan 8.190 nan 0.000 0.455 84 A N 0.935 123.887 122.820 0.220 0.000 1.929 84 A HA -0.170 4.147 4.320 -0.006 0.000 0.216 84 A C 2.273 179.959 177.584 0.171 0.000 1.176 84 A CA 1.637 53.825 52.037 0.251 0.000 0.628 84 A CB -0.357 18.739 19.000 0.160 0.000 0.816 84 A HN 0.685 nan 8.150 nan 0.000 0.444 85 K N -0.500 119.957 120.400 0.095 0.000 2.296 85 K HA 0.227 4.543 4.320 -0.006 0.000 0.200 85 K C 1.762 178.338 176.600 -0.039 0.000 1.048 85 K CA 1.046 57.350 56.287 0.028 0.000 0.966 85 K CB -0.266 32.242 32.500 0.013 0.000 0.754 85 K HN 0.231 nan 8.250 nan 0.000 0.466 86 A N 0.789 123.573 122.820 -0.060 0.000 2.016 86 A HA -0.021 4.295 4.320 -0.006 0.000 0.217 86 A C 0.141 177.304 177.584 -0.702 0.000 1.162 86 A CA 0.526 52.358 52.037 -0.342 0.000 0.662 86 A CB -0.275 18.523 19.000 -0.337 0.000 0.812 86 A HN 0.415 nan 8.150 nan 0.000 0.450 87 Y N -0.891 119.469 120.300 0.100 0.000 2.470 87 Y HA 0.278 4.825 4.550 -0.004 0.000 0.352 87 Y C -1.910 173.950 175.900 -0.066 0.000 0.967 87 Y CA -2.080 56.012 58.100 -0.013 0.000 1.121 87 Y CB 0.853 39.301 38.460 -0.019 0.000 1.149 87 Y HN 0.205 nan 8.280 nan 0.000 0.641 88 P HA -0.128 nan 4.420 nan 0.000 0.230 88 P C 0.615 177.871 177.300 -0.074 0.000 1.158 88 P CA 1.416 64.505 63.100 -0.017 0.000 0.769 88 P CB 0.447 32.133 31.700 -0.024 0.000 0.807 89 D N -0.838 119.502 120.400 -0.099 0.000 2.346 89 D HA -0.036 4.600 4.640 -0.006 0.000 0.206 89 D C 1.463 177.642 176.300 -0.201 0.000 1.001 89 D CA 0.472 54.397 54.000 -0.124 0.000 0.871 89 D CB -0.017 40.717 40.800 -0.111 0.000 0.943 89 D HN 0.104 nan 8.370 nan 0.000 0.518 90 K N -0.648 119.577 120.400 -0.293 0.000 2.399 90 K HA 0.168 4.484 4.320 -0.006 0.000 0.196 90 K C -0.274 176.039 176.600 -0.478 0.000 1.117 90 K CA 0.132 56.128 56.287 -0.485 0.000 0.965 90 K CB 1.009 33.026 32.500 -0.805 0.000 0.983 90 K HN 0.059 nan 8.250 nan 0.000 0.531 91 F N 1.109 120.939 119.950 -0.200 0.000 2.547 91 F HA 0.341 4.862 4.527 -0.009 0.000 0.316 91 F C 0.036 175.621 175.800 -0.357 0.000 1.121 91 F CA -1.261 56.620 58.000 -0.198 0.000 0.911 91 F CB 1.280 40.274 39.000 -0.010 0.000 1.179 91 F HN -0.079 nan 8.300 nan 0.000 0.443 92 H N 3.226 122.420 119.070 0.206 0.000 2.511 92 H HA 0.342 4.894 4.556 -0.005 0.000 0.328 92 H C -2.580 172.770 175.328 0.037 0.000 1.044 92 H CA -1.870 54.228 56.048 0.083 0.000 1.212 92 H CB 1.829 31.600 29.762 0.014 0.000 1.428 92 H HN 0.216 nan 8.280 nan 0.000 0.483 93 P HA 0.126 nan 4.420 nan 0.000 0.285 93 P C -0.351 176.985 177.300 0.060 0.000 1.259 93 P CA -0.521 62.632 63.100 0.090 0.000 0.794 93 P CB 1.536 33.288 31.700 0.086 0.000 0.940 94 V N 3.262 123.204 119.914 0.045 0.000 2.448 94 V HA 0.558 4.674 4.120 -0.006 0.000 0.295 94 V C 1.003 177.124 176.094 0.045 0.000 1.025 94 V CA -0.490 61.831 62.300 0.035 0.000 0.859 94 V CB 1.495 33.321 31.823 0.005 0.000 0.988 94 V HN 0.768 nan 8.190 nan 0.000 0.431 95 G N 3.235 112.059 108.800 0.040 0.000 2.572 95 G HA2 0.580 4.536 3.960 -0.006 0.000 0.261 95 G HA3 0.580 4.536 3.960 -0.006 0.000 0.261 95 G C -0.026 174.898 174.900 0.040 0.000 1.197 95 G CA 0.092 45.208 45.100 0.025 0.000 0.870 95 G HN 0.930 nan 8.290 nan 0.000 0.548 96 S N -0.841 114.874 115.700 0.024 0.000 2.632 96 S HA 0.760 5.226 4.470 -0.006 0.000 0.289 96 S C -0.750 173.866 174.600 0.028 0.000 1.115 96 S CA -0.859 57.378 58.200 0.062 0.000 0.889 96 S CB 1.902 65.150 63.200 0.079 0.000 1.116 96 S HN 0.488 nan 8.310 nan 0.000 0.486 97 I N 0.716 121.328 120.570 0.070 0.000 2.569 97 I HA 0.495 4.661 4.170 -0.006 0.000 0.296 97 I C -0.465 175.457 176.117 -0.325 0.000 1.028 97 I CA -0.329 60.925 61.300 -0.076 0.000 1.082 97 I CB 2.116 40.112 38.000 -0.006 0.000 1.264 97 I HN 0.805 nan 8.210 nan 0.000 0.429 98 E N 5.333 125.144 120.200 -0.647 0.000 2.235 98 E HA 0.732 5.078 4.350 -0.006 0.000 0.252 98 E C -1.647 174.319 176.600 -1.057 0.000 0.886 98 E CA -0.546 55.034 56.400 -1.365 0.000 0.767 98 E CB 1.557 30.754 29.700 -0.838 0.000 1.205 98 E HN 0.701 nan 8.360 nan 0.000 0.421 99 A N 2.703 124.743 122.820 -1.299 0.000 2.515 99 A HA 0.737 5.054 4.320 -0.006 0.000 0.298 99 A C -0.090 177.325 177.584 -0.281 0.000 1.059 99 A CA -0.049 51.656 52.037 -0.553 0.000 0.698 99 A CB 1.667 20.455 19.000 -0.354 0.000 1.289 99 A HN 0.627 nan 8.150 nan 0.000 0.404 100 A N 0.620 123.363 122.820 -0.129 0.000 2.169 100 A HA 0.488 4.804 4.320 -0.006 0.000 0.210 100 A C 1.120 178.712 177.584 0.014 0.000 1.168 100 A CA 1.632 53.666 52.037 -0.005 0.000 0.813 100 A CB -0.186 18.807 19.000 -0.012 0.000 0.861 100 A HN 1.763 nan 8.150 nan 0.000 0.481 101 T N -3.700 110.841 114.554 -0.022 0.000 2.901 101 T HA 0.464 4.810 4.350 -0.006 0.000 0.293 101 T C 0.696 175.382 174.700 -0.022 0.000 1.084 101 T CA -0.149 61.945 62.100 -0.009 0.000 1.008 101 T CB 1.685 70.542 68.868 -0.019 0.000 1.170 101 T HN 0.291 nan 8.240 nan 0.000 0.509 102 R N 1.599 122.093 120.500 -0.009 0.000 2.096 102 R HA 0.059 4.395 4.340 -0.006 0.000 0.235 102 R C 1.816 178.086 176.300 -0.050 0.000 1.127 102 R CA 1.451 57.539 56.100 -0.020 0.000 0.968 102 R CB -0.628 29.675 30.300 0.004 0.000 0.861 102 R HN 0.669 nan 8.270 nan 0.000 0.440 103 K N 0.429 120.800 120.400 -0.048 0.000 2.097 103 K HA -0.134 4.183 4.320 -0.006 0.000 0.205 103 K C 2.090 178.640 176.600 -0.084 0.000 1.050 103 K CA 1.641 57.890 56.287 -0.064 0.000 0.938 103 K CB -0.093 32.378 32.500 -0.049 0.000 0.718 103 K HN 0.410 nan 8.250 nan 0.000 0.442 104 E N 0.688 120.837 120.200 -0.085 0.000 2.051 104 E HA -0.189 4.158 4.350 -0.006 0.000 0.192 104 E C 1.973 178.493 176.600 -0.133 0.000 0.991 104 E CA 1.094 57.429 56.400 -0.109 0.000 0.799 104 E CB -0.018 29.611 29.700 -0.118 0.000 0.748 104 E HN 0.322 nan 8.360 nan 0.000 0.449 105 A N 0.547 123.291 122.820 -0.127 0.000 1.908 105 A HA -0.224 4.092 4.320 -0.006 0.000 0.218 105 A C 2.093 179.592 177.584 -0.141 0.000 1.181 105 A CA 1.822 53.781 52.037 -0.130 0.000 0.627 105 A CB -0.494 18.453 19.000 -0.088 0.000 0.818 105 A HN 0.336 nan 8.150 nan 0.000 0.445 106 M N -0.084 119.423 119.600 -0.156 0.000 2.254 106 M HA 0.100 4.576 4.480 -0.006 0.000 0.265 106 M C 2.094 178.269 176.300 -0.208 0.000 1.066 106 M CA 1.379 56.541 55.300 -0.231 0.000 1.123 106 M CB -0.586 31.868 32.600 -0.244 0.000 1.388 106 M HN 0.374 nan 8.290 nan 0.000 0.425 107 A N -0.507 122.225 122.820 -0.148 0.000 1.902 107 A HA -0.217 4.099 4.320 -0.006 0.000 0.217 107 A C 2.074 179.590 177.584 -0.114 0.000 1.181 107 A CA 1.851 53.815 52.037 -0.121 0.000 0.623 107 A CB -0.712 18.230 19.000 -0.096 0.000 0.818 107 A HN 0.669 nan 8.150 nan 0.000 0.443 108 Q N -1.814 117.914 119.800 -0.119 0.000 2.079 108 Q HA -0.157 4.179 4.340 -0.006 0.000 0.200 108 Q C 2.127 178.076 176.000 -0.086 0.000 0.974 108 Q CA 1.567 57.307 55.803 -0.104 0.000 0.840 108 Q CB -0.281 28.382 28.738 -0.125 0.000 0.898 108 Q HN 0.629 nan 8.270 nan 0.000 0.430 109 M N 0.816 120.354 119.600 -0.103 0.000 2.106 109 M HA -0.277 4.199 4.480 -0.006 0.000 0.259 109 M C 1.993 178.251 176.300 -0.070 0.000 1.068 109 M CA 1.846 57.096 55.300 -0.083 0.000 1.100 109 M CB -0.158 32.351 32.600 -0.153 0.000 1.351 109 M HN 0.037 nan 8.290 nan 0.000 0.404 110 Q N -0.113 119.617 119.800 -0.117 0.000 2.123 110 Q HA -0.147 4.190 4.340 -0.006 0.000 0.199 110 Q C 1.916 177.897 176.000 -0.031 0.000 0.966 110 Q CA 2.095 57.856 55.803 -0.071 0.000 0.845 110 Q CB -0.212 28.468 28.738 -0.096 0.000 0.907 110 Q HN 0.684 nan 8.270 nan 0.000 0.439 111 E N -0.272 119.902 120.200 -0.044 0.000 2.049 111 E HA -0.205 4.141 4.350 -0.006 0.000 0.198 111 E C 1.844 178.435 176.600 -0.015 0.000 1.007 111 E CA 1.711 58.091 56.400 -0.032 0.000 0.809 111 E CB -0.218 29.454 29.700 -0.046 0.000 0.749 111 E HN 0.428 nan 8.360 nan 0.000 0.450 112 I N 0.594 121.157 120.570 -0.011 0.000 2.118 112 I HA -0.342 3.824 4.170 -0.006 0.000 0.241 112 I C 2.307 178.441 176.117 0.028 0.000 1.070 112 I CA 1.097 62.402 61.300 0.008 0.000 1.327 112 I CB -0.296 37.714 38.000 0.017 0.000 1.034 112 I HN 0.197 nan 8.210 nan 0.000 0.405 113 L N 0.236 121.487 121.223 0.045 0.000 2.043 113 L HA -0.280 4.056 4.340 -0.006 0.000 0.212 113 L C 2.147 179.042 176.870 0.041 0.000 1.075 113 L CA 1.432 56.310 54.840 0.062 0.000 0.752 113 L CB -0.866 41.255 42.059 0.102 0.000 0.891 113 L HN 0.332 nan 8.230 nan 0.000 0.432 114 D N 0.073 120.488 120.400 0.026 0.000 2.219 114 D HA -0.114 4.523 4.640 -0.006 0.000 0.205 114 D C 2.209 178.517 176.300 0.013 0.000 0.970 114 D CA 1.022 55.032 54.000 0.017 0.000 0.851 114 D CB -0.083 40.720 40.800 0.005 0.000 0.943 114 D HN 0.330 nan 8.370 nan 0.000 0.488 115 L N -0.427 120.803 121.223 0.012 0.000 2.610 115 L HA 0.106 4.443 4.340 -0.006 0.000 0.232 115 L C 1.634 178.517 176.870 0.020 0.000 1.149 115 L CA 0.547 55.394 54.840 0.011 0.000 0.872 115 L CB -0.116 41.945 42.059 0.004 0.000 0.992 115 L HN 0.156 nan 8.230 nan 0.000 0.447 116 G N 0.152 108.969 108.800 0.028 0.000 2.176 116 G HA2 -0.256 3.700 3.960 -0.006 0.000 0.232 116 G HA3 -0.256 3.700 3.960 -0.006 0.000 0.232 116 G C 0.283 175.209 174.900 0.042 0.000 0.986 116 G CA -0.308 44.813 45.100 0.034 0.000 0.643 116 G HN 0.245 nan 8.290 nan 0.000 0.522 117 I N 0.581 121.176 120.570 0.042 0.000 2.519 117 I HA 0.428 4.594 4.170 -0.006 0.000 0.287 117 I C 1.343 177.491 176.117 0.052 0.000 1.047 117 I CA -0.653 60.676 61.300 0.048 0.000 1.381 117 I CB 1.114 39.139 38.000 0.041 0.000 1.417 117 I HN -0.080 nan 8.210 nan 0.000 0.540 118 R N 5.529 126.060 120.500 0.052 0.000 2.509 118 R HA 0.484 4.820 4.340 -0.006 0.000 0.297 118 R C -0.375 175.953 176.300 0.046 0.000 0.951 118 R CA 0.061 56.190 56.100 0.048 0.000 1.103 118 R CB 0.477 30.799 30.300 0.038 0.000 1.283 118 R HN 0.523 nan 8.270 nan 0.000 0.534 119 I N 0.083 120.683 120.570 0.050 0.000 2.730 119 I HA 0.390 4.556 4.170 -0.006 0.000 0.298 119 I C -0.866 175.290 176.117 0.066 0.000 1.089 119 I CA -1.295 60.037 61.300 0.054 0.000 1.041 119 I CB 3.030 41.054 38.000 0.041 0.000 1.235 119 I HN -0.364 nan 8.210 nan 0.000 0.423 120 V N 4.063 124.026 119.914 0.082 0.000 2.735 120 V HA 0.532 4.648 4.120 -0.006 0.000 0.310 120 V C -1.234 174.925 176.094 0.109 0.000 1.061 120 V CA -0.359 61.997 62.300 0.094 0.000 0.913 120 V CB 2.209 34.098 31.823 0.110 0.000 1.005 120 V HN 0.822 nan 8.190 nan 0.000 0.428 121 N N 5.173 123.940 118.700 0.112 0.000 2.400 121 N HA 0.646 5.383 4.740 -0.006 0.000 0.288 121 N C -1.434 174.182 175.510 0.177 0.000 1.024 121 N CA -0.337 52.789 53.050 0.126 0.000 0.894 121 N CB 1.287 39.837 38.487 0.105 0.000 1.173 121 N HN 0.714 nan 8.380 nan 0.000 0.487 122 L N 2.435 123.765 121.223 0.178 0.000 2.381 122 L HA 0.460 4.796 4.340 -0.006 0.000 0.274 122 L C -0.398 176.517 176.870 0.076 0.000 0.988 122 L CA -0.518 54.454 54.840 0.220 0.000 0.824 122 L CB 2.048 44.232 42.059 0.208 0.000 1.263 122 L HN 0.535 nan 8.230 nan 0.000 0.410 123 E N 3.940 124.152 120.200 0.021 0.000 3.568 123 E HA 0.179 4.525 4.350 -0.006 0.000 0.213 123 E C -2.047 174.132 176.600 -0.702 0.000 1.197 123 E CA -1.443 54.864 56.400 -0.155 0.000 1.126 123 E CB 1.223 30.940 29.700 0.028 0.000 1.285 123 E HN 0.379 nan 8.360 nan 0.000 0.418 124 P HA -0.083 nan 4.420 nan 0.000 0.225 124 P C 1.415 178.223 177.300 -0.821 0.000 1.156 124 P CA 0.684 62.695 63.100 -1.815 0.000 0.787 124 P CB 0.262 31.139 31.700 -1.372 0.000 0.802 125 G N 0.700 109.237 108.800 -0.437 0.000 2.559 125 G HA2 -0.104 3.852 3.960 -0.006 0.000 0.216 125 G HA3 -0.104 3.852 3.960 -0.006 0.000 0.216 125 G C 1.216 175.914 174.900 -0.338 0.000 1.126 125 G CA 0.813 45.690 45.100 -0.370 0.000 0.778 125 G HN 0.385 nan 8.290 nan 0.000 0.543 126 V N -4.748 115.032 119.914 -0.223 0.000 3.214 126 V HA 0.404 4.520 4.120 -0.006 0.000 0.330 126 V C 0.269 176.463 176.094 0.167 0.000 1.403 126 V CA -1.540 60.734 62.300 -0.043 0.000 1.143 126 V CB -0.767 31.067 31.823 0.019 0.000 1.098 126 V HN 0.126 nan 8.190 nan 0.000 0.463 127 W N 0.544 121.818 121.300 -0.042 0.000 2.126 127 W HA 0.673 5.330 4.660 -0.005 0.000 0.346 127 W C 1.800 178.298 176.519 -0.034 0.000 1.279 127 W CA -0.523 56.804 57.345 -0.029 0.000 1.259 127 W CB 0.568 30.017 29.460 -0.017 0.000 1.133 127 W HN 0.234 nan 8.180 nan 0.000 0.592 128 A N 1.730 124.665 122.820 0.192 0.000 1.894 128 A HA -0.233 4.083 4.320 -0.006 0.000 0.220 128 A C 1.106 178.749 177.584 0.099 0.000 1.237 128 A CA 2.105 54.196 52.037 0.090 0.000 0.660 128 A CB -1.378 17.636 19.000 0.024 0.000 0.835 128 A HN 0.500 nan 8.150 nan 0.000 0.461 129 T N 2.496 117.131 114.554 0.136 0.000 2.875 129 T HA 0.471 4.817 4.350 -0.006 0.000 0.307 129 T C -2.685 172.123 174.700 0.181 0.000 1.013 129 T CA -0.993 61.187 62.100 0.133 0.000 0.970 129 T CB 0.939 69.881 68.868 0.123 0.000 0.986 129 T HN 0.183 nan 8.240 nan 0.000 0.536 130 P HA 0.212 nan 4.420 nan 0.000 0.267 130 P C -0.322 177.009 177.300 0.051 0.000 1.205 130 P CA -0.122 62.985 63.100 0.012 0.000 0.765 130 P CB 0.308 31.941 31.700 -0.112 0.000 0.828 131 M N 0.801 120.391 119.600 -0.017 0.000 2.593 131 M HA 0.514 4.991 4.480 -0.006 0.000 0.290 131 M C -0.519 175.697 176.300 -0.140 0.000 1.244 131 M CA -0.998 54.281 55.300 -0.034 0.000 0.857 131 M CB 1.767 34.390 32.600 0.038 0.000 1.738 131 M HN 0.153 nan 8.290 nan 0.000 0.461 132 H N 1.457 120.489 119.070 -0.063 0.000 2.707 132 H HA 0.116 4.669 4.556 -0.006 0.000 0.359 132 H C 1.355 176.646 175.328 -0.061 0.000 1.113 132 H CA 0.303 56.212 56.048 -0.232 0.000 1.422 132 H CB 1.763 31.204 29.762 -0.534 0.000 1.443 132 H HN 0.785 nan 8.280 nan 0.000 0.591 133 V N 0.096 120.077 119.914 0.113 0.000 2.720 133 V HA -0.188 3.928 4.120 -0.006 0.000 0.256 133 V C 1.081 177.415 176.094 0.399 0.000 1.082 133 V CA 1.932 64.360 62.300 0.215 0.000 1.101 133 V CB -0.385 31.550 31.823 0.187 0.000 0.693 133 V HN 0.729 nan 8.190 nan 0.000 0.479 134 D N -0.556 120.069 120.400 0.375 0.000 2.427 134 D HA 0.055 4.691 4.640 -0.006 0.000 0.224 134 D C 0.432 176.927 176.300 0.324 0.000 1.157 134 D CA -0.390 53.908 54.000 0.496 0.000 0.828 134 D CB -0.646 40.395 40.800 0.401 0.000 0.974 134 D HN 0.548 nan 8.370 nan 0.000 0.498 135 D N 1.943 122.497 120.400 0.257 0.000 2.493 135 D HA -0.086 4.550 4.640 -0.006 0.000 0.240 135 D C 1.748 178.103 176.300 0.093 0.000 1.142 135 D CA -0.064 54.021 54.000 0.141 0.000 0.872 135 D CB 1.129 42.003 40.800 0.122 0.000 1.173 135 D HN 0.238 nan 8.370 nan 0.000 0.467 136 R N 3.970 124.446 120.500 -0.040 0.000 2.133 136 R HA -0.216 4.121 4.340 -0.006 0.000 0.247 136 R C 1.638 177.961 176.300 0.037 0.000 1.151 136 R CA 1.134 57.163 56.100 -0.119 0.000 0.971 136 R CB -0.349 29.897 30.300 -0.091 0.000 0.866 136 R HN 0.409 nan 8.270 nan 0.000 0.447 137 R N 0.588 121.129 120.500 0.068 0.000 2.237 137 R HA 0.077 4.413 4.340 -0.006 0.000 0.219 137 R C 2.023 178.366 176.300 0.072 0.000 1.080 137 R CA 0.844 56.989 56.100 0.076 0.000 0.995 137 R CB -0.116 30.231 30.300 0.078 0.000 0.875 137 R HN 0.292 nan 8.270 nan 0.000 0.462 138 L N -1.192 120.076 121.223 0.075 0.000 2.509 138 L HA 0.008 4.344 4.340 -0.006 0.000 0.222 138 L C 1.364 178.079 176.870 -0.258 0.000 1.123 138 L CA 0.193 54.939 54.840 -0.156 0.000 0.856 138 L CB -0.104 41.773 42.059 -0.303 0.000 0.985 138 L HN 0.098 nan 8.230 nan 0.000 0.456 139 Y N 0.945 121.193 120.300 -0.087 0.000 2.207 139 Y HA -0.130 4.416 4.550 -0.006 0.000 0.287 139 Y C -0.233 175.735 175.900 0.113 0.000 1.156 139 Y CA 0.935 59.121 58.100 0.144 0.000 1.182 139 Y CB -1.717 36.971 38.460 0.380 0.000 0.979 139 Y HN 0.190 nan 8.280 nan 0.000 0.521 140 P HA -0.125 nan 4.420 nan 0.000 0.223 140 P C 1.785 179.132 177.300 0.079 0.000 1.151 140 P CA 0.953 64.146 63.100 0.153 0.000 0.787 140 P CB -0.023 31.740 31.700 0.106 0.000 0.788 141 L N -1.560 119.630 121.223 -0.055 0.000 2.044 141 L HA -0.117 4.219 4.340 -0.006 0.000 0.205 141 L C 2.095 178.949 176.870 -0.027 0.000 1.075 141 L CA 1.923 56.723 54.840 -0.067 0.000 0.747 141 L CB -1.434 40.526 42.059 -0.166 0.000 0.903 141 L HN -0.113 nan 8.230 nan 0.000 0.435 142 Y N 0.229 120.382 120.300 -0.245 0.000 2.207 142 Y HA -0.158 4.388 4.550 -0.006 0.000 0.287 142 Y C 2.648 178.235 175.900 -0.521 0.000 1.156 142 Y CA 0.877 58.582 58.100 -0.657 0.000 1.182 142 Y CB -1.596 35.895 38.460 -1.615 0.000 0.979 142 Y HN 0.318 nan 8.280 nan 0.000 0.521 143 A N -0.358 122.454 122.820 -0.014 0.000 1.902 143 A HA -0.207 4.109 4.320 -0.006 0.000 0.217 143 A C 2.188 179.892 177.584 0.200 0.000 1.181 143 A CA 1.439 53.658 52.037 0.303 0.000 0.623 143 A CB -1.348 17.889 19.000 0.395 0.000 0.818 143 A HN 0.430 nan 8.150 nan 0.000 0.443 144 F N 0.500 120.481 119.950 0.052 0.000 2.095 144 F HA -0.251 4.272 4.527 -0.007 0.000 0.298 144 F C 2.451 178.268 175.800 0.029 0.000 1.104 144 F CA 1.844 59.866 58.000 0.037 0.000 1.232 144 F CB -0.615 38.395 39.000 0.018 0.000 0.987 144 F HN 0.300 nan 8.300 nan 0.000 0.475 145 C N 0.253 119.595 119.300 0.070 0.000 2.440 145 C HA -0.147 4.310 4.460 -0.006 0.000 0.278 145 C C 2.742 177.684 174.990 -0.079 0.000 1.295 145 C CA 1.281 60.283 59.018 -0.027 0.000 1.738 145 C CB -1.174 26.622 27.740 0.094 0.000 1.987 145 C HN 0.619 nan 8.230 nan 0.000 0.492 146 E N 1.001 121.185 120.200 -0.027 0.000 2.051 146 E HA -0.235 4.112 4.350 -0.006 0.000 0.192 146 E C 1.434 178.017 176.600 -0.030 0.000 0.991 146 E CA 1.501 57.908 56.400 0.012 0.000 0.799 146 E CB -0.134 29.648 29.700 0.137 0.000 0.748 146 E HN 0.501 nan 8.360 nan 0.000 0.449 147 D N 0.321 120.686 120.400 -0.058 0.000 2.178 147 D HA -0.108 4.529 4.640 -0.006 0.000 0.201 147 D C 1.073 177.277 176.300 -0.159 0.000 0.980 147 D CA 0.814 54.764 54.000 -0.084 0.000 0.842 147 D CB -0.193 40.562 40.800 -0.076 0.000 0.948 147 D HN 0.202 nan 8.370 nan 0.000 0.472 148 N N -0.216 118.314 118.700 -0.283 0.000 2.235 148 N HA 0.107 4.843 4.740 -0.006 0.000 0.209 148 N C 0.731 176.144 175.510 -0.160 0.000 1.122 148 N CA 0.388 53.269 53.050 -0.282 0.000 0.845 148 N CB 1.193 39.367 38.487 -0.522 0.000 1.004 148 N HN 0.076 nan 8.380 nan 0.000 0.499 149 G N 1.811 110.548 108.800 -0.106 0.000 2.323 149 G HA2 -0.280 3.676 3.960 -0.006 0.000 0.292 149 G HA3 -0.280 3.676 3.960 -0.006 0.000 0.292 149 G C -0.074 174.796 174.900 -0.049 0.000 1.040 149 G CA 0.033 45.099 45.100 -0.057 0.000 0.942 149 G HN 0.358 nan 8.290 nan 0.000 0.506 150 I N 1.411 121.948 120.570 -0.055 0.000 2.304 150 I HA 0.290 4.456 4.170 -0.006 0.000 0.291 150 I C -1.794 174.326 176.117 0.006 0.000 1.018 150 I CA -2.505 58.787 61.300 -0.014 0.000 1.260 150 I CB 1.562 39.569 38.000 0.012 0.000 1.390 150 I HN -0.079 nan 8.210 nan 0.000 0.475 151 P HA 0.146 nan 4.420 nan 0.000 0.271 151 P C -0.863 176.461 177.300 0.039 0.000 1.218 151 P CA -0.180 62.922 63.100 0.004 0.000 0.780 151 P CB 0.886 32.575 31.700 -0.017 0.000 0.901 152 V N 4.571 124.508 119.914 0.039 0.000 2.443 152 V HA 0.317 4.433 4.120 -0.006 0.000 0.293 152 V C 0.232 176.374 176.094 0.080 0.000 1.021 152 V CA -0.557 61.787 62.300 0.073 0.000 0.848 152 V CB 1.358 33.229 31.823 0.080 0.000 0.998 152 V HN 0.394 nan 8.190 nan 0.000 0.424 153 I N 6.557 127.193 120.570 0.111 0.000 2.441 153 I HA 0.471 4.638 4.170 -0.006 0.000 0.287 153 I C 0.153 176.334 176.117 0.107 0.000 1.049 153 I CA -0.005 61.369 61.300 0.123 0.000 1.381 153 I CB 0.977 39.069 38.000 0.154 0.000 1.409 153 I HN 0.657 nan 8.210 nan 0.000 0.523 154 M N 6.158 125.814 119.600 0.092 0.000 2.393 154 M HA 0.517 4.993 4.480 -0.006 0.000 0.299 154 M C -1.114 175.232 176.300 0.076 0.000 1.103 154 M CA -0.776 54.575 55.300 0.086 0.000 0.910 154 M CB 2.552 35.206 32.600 0.089 0.000 1.659 154 M HN 0.561 nan 8.290 nan 0.000 0.445 155 M N 4.488 124.125 119.600 0.062 0.000 2.135 155 M HA 0.281 4.757 4.480 -0.006 0.000 0.345 155 M C -0.292 176.088 176.300 0.133 0.000 1.340 155 M CA 0.450 55.797 55.300 0.080 0.000 1.162 155 M CB 0.480 33.123 32.600 0.071 0.000 1.570 155 M HN 0.961 nan 8.290 nan 0.000 0.454 156 T N 0.593 115.256 114.554 0.182 0.000 3.337 156 T HA 0.489 4.836 4.350 -0.006 0.000 0.299 156 T C 0.161 175.023 174.700 0.269 0.000 0.998 156 T CA -0.301 61.924 62.100 0.207 0.000 0.948 156 T CB 0.169 69.144 68.868 0.179 0.000 1.170 156 T HN 0.637 nan 8.240 nan 0.000 0.508 157 G N -0.860 108.134 108.800 0.323 0.000 2.630 157 G HA2 0.698 4.654 3.960 -0.006 0.000 0.296 157 G HA3 0.698 4.654 3.960 -0.006 0.000 0.296 157 G C 0.442 175.504 174.900 0.270 0.000 1.285 157 G CA -0.131 45.178 45.100 0.347 0.000 0.958 157 G HN 0.948 nan 8.290 nan 0.000 0.479 158 G N 0.657 109.492 108.800 0.059 0.000 2.547 158 G HA2 -0.282 3.674 3.960 -0.006 0.000 0.271 158 G HA3 -0.282 3.674 3.960 -0.006 0.000 0.271 158 G C 0.163 175.166 174.900 0.172 0.000 1.209 158 G CA 0.171 45.210 45.100 -0.102 0.000 0.959 158 G HN 0.975 nan 8.290 nan 0.000 0.563 159 N N 2.014 120.851 118.700 0.228 0.000 3.303 159 N HA 0.451 5.187 4.740 -0.006 0.000 0.304 159 N C 1.278 176.886 175.510 0.162 0.000 1.302 159 N CA 0.830 54.003 53.050 0.204 0.000 1.213 159 N CB 0.474 39.098 38.487 0.228 0.000 1.481 159 N HN 0.922 nan 8.380 nan 0.000 0.546 160 A N -0.581 122.341 122.820 0.170 0.000 2.167 160 A HA 0.375 4.691 4.320 -0.006 0.000 0.214 160 A C 1.114 178.692 177.584 -0.011 0.000 1.151 160 A CA 0.845 52.963 52.037 0.136 0.000 0.735 160 A CB 0.165 19.282 19.000 0.194 0.000 0.802 160 A HN 0.450 nan 8.150 nan 0.000 0.467 161 G N -2.530 106.213 108.800 -0.095 0.000 2.550 161 G HA2 0.435 4.391 3.960 -0.006 0.000 0.293 161 G HA3 0.435 4.391 3.960 -0.006 0.000 0.293 161 G C -2.531 172.142 174.900 -0.378 0.000 1.402 161 G CA -0.208 44.589 45.100 -0.505 0.000 0.784 161 G HN -0.155 nan 8.290 nan 0.000 0.482 162 P HA 0.046 nan 4.420 nan 0.000 0.217 162 P C 0.045 177.340 177.300 -0.009 0.000 1.148 162 P CA 1.953 64.933 63.100 -0.200 0.000 0.828 162 P CB 0.083 31.670 31.700 -0.189 0.000 0.783 163 D N -3.478 116.995 120.400 0.122 0.000 2.752 163 D HA 0.119 4.755 4.640 -0.006 0.000 0.313 163 D C 0.405 176.898 176.300 0.321 0.000 1.225 163 D CA -0.852 53.278 54.000 0.217 0.000 0.976 163 D CB -0.238 40.694 40.800 0.220 0.000 1.443 163 D HN -0.177 nan 8.370 nan 0.000 0.515 164 I N 0.115 120.848 120.570 0.273 0.000 3.291 164 I HA -0.122 4.045 4.170 -0.006 0.000 0.279 164 I C 1.554 177.912 176.117 0.403 0.000 1.294 164 I CA 1.400 62.894 61.300 0.324 0.000 1.428 164 I CB -0.124 38.031 38.000 0.258 0.000 1.070 164 I HN 0.637 nan 8.210 nan 0.000 0.478 165 T N -2.380 112.375 114.554 0.335 0.000 2.962 165 T HA -0.190 4.156 4.350 -0.006 0.000 0.270 165 T C 1.474 176.297 174.700 0.205 0.000 1.088 165 T CA 1.002 63.231 62.100 0.214 0.000 1.127 165 T CB -0.626 68.309 68.868 0.111 0.000 0.883 165 T HN 0.432 nan 8.240 nan 0.000 0.493 166 Y N 2.412 122.864 120.300 0.253 0.000 2.583 166 Y HA 0.109 4.655 4.550 -0.006 0.000 0.293 166 Y C 2.694 178.704 175.900 0.184 0.000 1.157 166 Y CA 0.879 59.082 58.100 0.171 0.000 1.315 166 Y CB -0.095 38.369 38.460 0.007 0.000 1.021 166 Y HN 0.480 nan 8.280 nan 0.000 0.536 167 T N -3.819 110.944 114.554 0.348 0.000 3.023 167 T HA 0.038 4.384 4.350 -0.006 0.000 0.253 167 T C 0.594 175.253 174.700 -0.069 0.000 1.038 167 T CA -0.416 61.862 62.100 0.297 0.000 0.962 167 T CB -0.260 68.878 68.868 0.450 0.000 1.018 167 T HN 0.056 nan 8.240 nan 0.000 0.521 168 N N 3.724 122.261 118.700 -0.271 0.000 2.359 168 N HA 0.011 4.747 4.740 -0.006 0.000 0.261 168 N C -1.406 173.738 175.510 -0.610 0.000 1.267 168 N CA -0.950 51.532 53.050 -0.947 0.000 0.864 168 N CB 1.426 39.567 38.487 -0.577 0.000 1.063 168 N HN 0.141 nan 8.380 nan 0.000 0.474 169 P HA -0.118 nan 4.420 nan 0.000 0.230 169 P C 0.834 177.982 177.300 -0.252 0.000 1.158 169 P CA 0.844 63.774 63.100 -0.283 0.000 0.769 169 P CB 0.115 31.714 31.700 -0.169 0.000 0.807 170 E N 0.174 120.126 120.200 -0.413 0.000 2.130 170 E HA -0.249 4.098 4.350 -0.006 0.000 0.196 170 E C 1.636 178.022 176.600 -0.358 0.000 0.998 170 E CA 1.169 57.328 56.400 -0.402 0.000 0.806 170 E CB -0.893 28.504 29.700 -0.505 0.000 0.738 170 E HN 0.366 nan 8.360 nan 0.000 0.459 171 H N 0.537 119.533 119.070 -0.123 0.000 2.333 171 H HA -0.001 4.552 4.556 -0.006 0.000 0.302 171 H C 2.395 177.737 175.328 0.024 0.000 1.075 171 H CA 1.387 57.409 56.048 -0.043 0.000 1.348 171 H CB -0.237 29.505 29.762 -0.033 0.000 1.393 171 H HN 0.272 nan 8.280 nan 0.000 0.509 172 I N 1.112 121.749 120.570 0.112 0.000 2.394 172 I HA -0.224 3.942 4.170 -0.006 0.000 0.251 172 I C 2.090 178.229 176.117 0.037 0.000 1.136 172 I CA 1.269 62.613 61.300 0.074 0.000 1.425 172 I CB -0.025 38.018 38.000 0.073 0.000 1.079 172 I HN 0.042 nan 8.210 nan 0.000 0.425 173 D N 0.619 121.024 120.400 0.008 0.000 2.144 173 D HA -0.208 4.428 4.640 -0.006 0.000 0.199 173 D C 2.335 178.648 176.300 0.022 0.000 0.984 173 D CA 1.322 55.321 54.000 -0.002 0.000 0.834 173 D CB 0.060 40.848 40.800 -0.020 0.000 0.955 173 D HN 0.206 nan 8.370 nan 0.000 0.465 174 R N -0.417 120.110 120.500 0.046 0.000 2.066 174 R HA -0.072 4.264 4.340 -0.006 0.000 0.232 174 R C 2.386 178.785 176.300 0.165 0.000 1.131 174 R CA 1.086 57.249 56.100 0.104 0.000 0.955 174 R CB -0.331 30.055 30.300 0.143 0.000 0.851 174 R HN 0.141 nan 8.270 nan 0.000 0.432 175 V N 1.701 121.713 119.914 0.164 0.000 2.282 175 V HA -0.279 3.838 4.120 -0.006 0.000 0.249 175 V C 2.311 178.455 176.094 0.082 0.000 1.057 175 V CA 1.827 64.187 62.300 0.100 0.000 1.032 175 V CB -0.494 31.240 31.823 -0.148 0.000 0.645 175 V HN 0.292 nan 8.190 nan 0.000 0.447 176 L N 0.413 121.652 121.223 0.028 0.000 2.093 176 L HA -0.027 4.310 4.340 -0.006 0.000 0.208 176 L C 2.680 179.562 176.870 0.019 0.000 1.085 176 L CA 1.625 56.477 54.840 0.019 0.000 0.755 176 L CB -1.167 40.894 42.059 0.003 0.000 0.904 176 L HN 0.454 nan 8.230 nan 0.000 0.435 177 G N -0.393 108.416 108.800 0.014 0.000 2.422 177 G HA2 -0.225 3.731 3.960 -0.006 0.000 0.218 177 G HA3 -0.225 3.731 3.960 -0.006 0.000 0.218 177 G C 1.158 176.026 174.900 -0.053 0.000 1.146 177 G CA 0.814 45.909 45.100 -0.008 0.000 0.769 177 G HN 0.302 nan 8.290 nan 0.000 0.547 178 D N -0.283 120.072 120.400 -0.075 0.000 2.289 178 D HA 0.050 4.686 4.640 -0.006 0.000 0.207 178 D C -0.042 175.796 176.300 -0.770 0.000 0.966 178 D CA 0.462 54.251 54.000 -0.352 0.000 0.868 178 D CB 0.090 40.740 40.800 -0.251 0.000 0.943 178 D HN 0.335 nan 8.370 nan 0.000 0.514 179 F N 0.519 120.410 119.950 -0.098 0.000 2.622 179 F HA 0.249 4.773 4.527 -0.005 0.000 0.338 179 F C -1.729 174.027 175.800 -0.073 0.000 1.334 179 F CA -1.857 56.083 58.000 -0.099 0.000 1.179 179 F CB 1.739 40.635 39.000 -0.172 0.000 1.471 179 F HN -0.202 nan 8.300 nan 0.000 0.576 180 P HA -0.083 nan 4.420 nan 0.000 0.230 180 P C 0.252 177.573 177.300 0.034 0.000 1.158 180 P CA 1.253 64.364 63.100 0.018 0.000 0.769 180 P CB 0.454 32.147 31.700 -0.013 0.000 0.807 181 D N -0.692 119.741 120.400 0.056 0.000 2.440 181 D HA 0.122 4.758 4.640 -0.006 0.000 0.216 181 D C 0.347 176.677 176.300 0.051 0.000 1.150 181 D CA -0.232 53.796 54.000 0.046 0.000 0.832 181 D CB 0.470 41.293 40.800 0.038 0.000 0.992 181 D HN 0.172 nan 8.370 nan 0.000 0.502 182 L N 1.469 122.730 121.223 0.062 0.000 2.276 182 L HA 0.282 4.619 4.340 -0.006 0.000 0.286 182 L C -0.090 176.795 176.870 0.025 0.000 1.061 182 L CA 0.011 54.869 54.840 0.030 0.000 0.807 182 L CB 1.412 43.471 42.059 -0.001 0.000 1.177 182 L HN -0.281 nan 8.230 nan 0.000 0.429 183 T N 4.880 119.446 114.554 0.020 0.000 2.779 183 T HA 0.442 4.788 4.350 -0.006 0.000 0.296 183 T C -0.309 174.397 174.700 0.010 0.000 0.938 183 T CA -0.164 61.955 62.100 0.033 0.000 1.119 183 T CB 0.425 69.284 68.868 -0.014 0.000 0.891 183 T HN 0.409 nan 8.240 nan 0.000 0.526 184 V N 4.524 124.469 119.914 0.052 0.000 2.588 184 V HA 0.418 4.534 4.120 -0.006 0.000 0.304 184 V C -0.185 175.957 176.094 0.081 0.000 1.042 184 V CA -0.869 61.451 62.300 0.033 0.000 0.877 184 V CB 2.201 34.026 31.823 0.002 0.000 0.996 184 V HN 0.657 nan 8.190 nan 0.000 0.425 185 V N 3.174 123.119 119.914 0.052 0.000 2.370 185 V HA 0.356 4.472 4.120 -0.006 0.000 0.279 185 V C 0.546 176.694 176.094 0.090 0.000 1.029 185 V CA -0.291 62.048 62.300 0.064 0.000 0.870 185 V CB 1.759 33.586 31.823 0.008 0.000 0.984 185 V HN 0.891 nan 8.190 nan 0.000 0.451 186 S N 4.454 120.221 115.700 0.112 0.000 2.416 186 S HA 0.239 4.706 4.470 -0.006 0.000 0.302 186 S C 0.533 175.206 174.600 0.121 0.000 1.120 186 S CA -0.707 57.570 58.200 0.129 0.000 1.067 186 S CB -0.125 63.177 63.200 0.169 0.000 1.057 186 S HN 0.941 nan 8.310 nan 0.000 0.518 187 S N 4.977 120.723 115.700 0.078 0.000 2.565 187 S HA 0.334 4.800 4.470 -0.006 0.000 0.276 187 S C 0.285 174.912 174.600 0.045 0.000 1.326 187 S CA -0.475 57.714 58.200 -0.019 0.000 1.045 187 S CB 0.194 63.296 63.200 -0.163 0.000 0.918 187 S HN 0.898 nan 8.310 nan 0.000 0.505 188 H N 0.717 119.904 119.070 0.195 0.000 3.631 188 H HA -0.187 4.365 4.556 -0.006 0.000 0.202 188 H C 1.345 176.856 175.328 0.305 0.000 1.029 188 H CA 1.050 57.268 56.048 0.283 0.000 1.208 188 H CB -1.826 28.111 29.762 0.292 0.000 1.124 188 H HN 1.674 nan 8.280 nan 0.000 0.329 189 G N 1.002 110.004 108.800 0.337 0.000 2.258 189 G HA2 -0.447 3.509 3.960 -0.006 0.000 0.274 189 G HA3 -0.447 3.509 3.960 -0.006 0.000 0.274 189 G C 0.560 175.766 174.900 0.510 0.000 1.021 189 G CA 1.614 46.947 45.100 0.388 0.000 0.798 189 G HN 0.869 nan 8.290 nan 0.000 0.507 190 N N -3.150 115.797 118.700 0.413 0.000 2.708 190 N HA -0.219 4.517 4.740 -0.006 0.000 0.251 190 N C 0.408 176.186 175.510 0.446 0.000 1.123 190 N CA 1.286 54.566 53.050 0.383 0.000 0.739 190 N CB -1.061 37.607 38.487 0.302 0.000 1.113 190 N HN 0.942 nan 8.380 nan 0.000 0.561 191 W N 1.219 122.693 121.300 0.290 0.000 2.223 191 W HA 0.204 4.860 4.660 -0.006 0.000 0.334 191 W C -1.624 174.932 176.519 0.061 0.000 1.334 191 W CA -1.225 56.234 57.345 0.191 0.000 1.246 191 W CB 0.714 30.265 29.460 0.152 0.000 1.184 191 W HN 0.071 nan 8.180 nan 0.000 0.563 192 P HA 0.008 nan 4.420 nan 0.000 0.261 192 P C -0.514 176.340 177.300 -0.742 0.000 1.268 192 P CA 0.428 62.557 63.100 -1.619 0.000 0.833 192 P CB -0.043 30.615 31.700 -1.738 0.000 1.231 193 W N 0.803 121.939 121.300 -0.274 0.000 1.438 193 W HA 0.160 4.816 4.660 -0.007 0.000 0.455 193 W C 1.245 177.707 176.519 -0.096 0.000 0.656 193 W CA -0.316 56.943 57.345 -0.143 0.000 2.049 193 W CB -0.630 28.790 29.460 -0.067 0.000 1.683 193 W HN -0.243 nan 8.180 nan 0.000 0.228 194 V N 0.712 120.611 119.914 -0.026 0.000 2.535 194 V HA -0.220 3.897 4.120 -0.006 0.000 0.246 194 V C 2.221 178.263 176.094 -0.086 0.000 1.045 194 V CA 1.545 63.775 62.300 -0.118 0.000 1.058 194 V CB -0.422 31.224 31.823 -0.295 0.000 0.689 194 V HN 0.378 nan 8.190 nan 0.000 0.461 195 Q N 0.119 119.899 119.800 -0.033 0.000 2.096 195 Q HA -0.284 4.052 4.340 -0.006 0.000 0.204 195 Q C 2.252 178.291 176.000 0.064 0.000 0.982 195 Q CA 2.024 57.828 55.803 0.002 0.000 0.850 195 Q CB -0.149 28.589 28.738 0.001 0.000 0.901 195 Q HN 0.638 nan 8.270 nan 0.000 0.422 196 E N 0.584 120.854 120.200 0.116 0.000 2.072 196 E HA -0.126 4.220 4.350 -0.006 0.000 0.190 196 E C 1.691 178.400 176.600 0.181 0.000 0.982 196 E CA 0.525 57.019 56.400 0.157 0.000 0.803 196 E CB -0.167 29.632 29.700 0.165 0.000 0.755 196 E HN 0.190 nan 8.360 nan 0.000 0.453 197 I N 0.570 121.239 120.570 0.165 0.000 2.454 197 I HA -0.195 3.971 4.170 -0.006 0.000 0.254 197 I C 1.442 177.675 176.117 0.194 0.000 1.156 197 I CA 0.829 62.235 61.300 0.176 0.000 1.433 197 I CB 0.001 38.138 38.000 0.228 0.000 1.082 197 I HN 0.078 nan 8.210 nan 0.000 0.432 198 I N 0.019 120.700 120.570 0.184 0.000 2.252 198 I HA -0.292 3.874 4.170 -0.006 0.000 0.245 198 I C 2.535 178.846 176.117 0.323 0.000 1.102 198 I CA 1.689 63.158 61.300 0.282 0.000 1.385 198 I CB -1.851 36.279 38.000 0.216 0.000 1.064 198 I HN 0.399 nan 8.210 nan 0.000 0.414 199 H N 1.279 120.428 119.070 0.131 0.000 2.352 199 H HA -0.117 4.435 4.556 -0.006 0.000 0.299 199 H C 2.087 177.493 175.328 0.131 0.000 1.097 199 H CA 2.034 58.133 56.048 0.085 0.000 1.311 199 H CB -0.312 29.457 29.762 0.011 0.000 1.377 199 H HN 0.036 nan 8.280 nan 0.000 0.504 200 V N 1.053 120.863 119.914 -0.173 0.000 2.255 200 V HA -0.303 3.813 4.120 -0.006 0.000 0.247 200 V C 2.847 178.894 176.094 -0.078 0.000 1.051 200 V CA 1.956 64.130 62.300 -0.211 0.000 1.018 200 V CB -1.498 30.310 31.823 -0.025 0.000 0.641 200 V HN 0.736 nan 8.190 nan 0.000 0.445 201 A N -0.696 122.178 122.820 0.090 0.000 1.940 201 A HA -0.267 4.050 4.320 -0.006 0.000 0.219 201 A C 2.124 179.823 177.584 0.192 0.000 1.176 201 A CA 2.127 54.281 52.037 0.195 0.000 0.631 201 A CB -0.786 18.410 19.000 0.327 0.000 0.814 201 A HN 0.524 nan 8.150 nan 0.000 0.446 202 F N 0.177 120.076 119.950 -0.086 0.000 2.126 202 F HA -0.180 4.343 4.527 -0.006 0.000 0.299 202 F C 2.436 178.054 175.800 -0.304 0.000 1.096 202 F CA 2.208 59.899 58.000 -0.515 0.000 1.255 202 F CB -0.106 38.554 39.000 -0.568 0.000 0.997 202 F HN 0.199 nan 8.300 nan 0.000 0.479 203 R N -0.057 120.380 120.500 -0.105 0.000 2.075 203 R HA 0.026 4.362 4.340 -0.006 0.000 0.226 203 R C 0.055 176.279 176.300 -0.127 0.000 1.114 203 R CA 0.521 56.544 56.100 -0.128 0.000 0.972 203 R CB 0.115 30.302 30.300 -0.189 0.000 0.869 203 R HN -0.018 nan 8.270 nan 0.000 0.437 204 R N 1.217 121.657 120.500 -0.100 0.000 2.247 204 R HA 0.211 4.547 4.340 -0.006 0.000 0.329 204 R C -2.161 174.116 176.300 -0.039 0.000 1.014 204 R CA -2.191 53.875 56.100 -0.057 0.000 0.907 204 R CB 1.264 31.544 30.300 -0.033 0.000 1.146 204 R HN 0.195 nan 8.270 nan 0.000 0.499 205 P HA -0.094 nan 4.420 nan 0.000 0.230 205 P C 0.322 177.613 177.300 -0.014 0.000 1.158 205 P CA 0.835 63.904 63.100 -0.051 0.000 0.769 205 P CB 0.321 31.986 31.700 -0.059 0.000 0.807 206 N N -0.434 118.282 118.700 0.027 0.000 2.422 206 N HA -0.013 4.723 4.740 -0.006 0.000 0.181 206 N C 0.522 176.132 175.510 0.168 0.000 1.080 206 N CA -0.007 53.101 53.050 0.097 0.000 0.893 206 N CB -0.673 37.857 38.487 0.072 0.000 0.973 206 N HN 0.142 nan 8.380 nan 0.000 0.456 207 L N 1.367 122.649 121.223 0.098 0.000 2.313 207 L HA 0.289 4.625 4.340 -0.006 0.000 0.282 207 L C -0.989 175.951 176.870 0.117 0.000 1.092 207 L CA -0.697 54.222 54.840 0.132 0.000 0.831 207 L CB -0.044 42.066 42.059 0.085 0.000 1.159 207 L HN 0.002 nan 8.230 nan 0.000 0.442 208 Y N 5.062 125.361 120.300 -0.001 0.000 2.387 208 Y HA 0.571 5.118 4.550 -0.005 0.000 0.330 208 Y C -0.258 175.637 175.900 -0.009 0.000 1.133 208 Y CA -0.949 57.131 58.100 -0.034 0.000 1.152 208 Y CB 1.492 39.880 38.460 -0.120 0.000 1.215 208 Y HN 0.385 nan 8.280 nan 0.000 0.466 209 L N 2.245 123.541 121.223 0.123 0.000 2.322 209 L HA 0.487 4.823 4.340 -0.006 0.000 0.281 209 L C -0.247 176.641 176.870 0.031 0.000 1.014 209 L CA -0.620 54.288 54.840 0.114 0.000 0.815 209 L CB 1.828 44.004 42.059 0.194 0.000 1.247 209 L HN 0.507 nan 8.230 nan 0.000 0.421 210 S N 3.791 119.501 115.700 0.017 0.000 2.399 210 S HA 0.396 4.863 4.470 -0.006 0.000 0.215 210 S C -1.775 172.822 174.600 -0.005 0.000 1.456 210 S CA -1.295 56.890 58.200 -0.025 0.000 1.199 210 S CB 0.844 64.029 63.200 -0.025 0.000 1.063 210 S HN 0.397 nan 8.310 nan 0.000 0.476 211 P HA -0.047 nan 4.420 nan 0.000 0.226 211 P C 0.636 178.014 177.300 0.129 0.000 1.153 211 P CA 1.369 64.414 63.100 -0.091 0.000 0.777 211 P CB -0.444 30.875 31.700 -0.634 0.000 0.794 212 D N 1.037 121.466 120.400 0.049 0.000 3.910 212 D HA -0.350 4.286 4.640 -0.006 0.000 0.153 212 D C 1.444 177.777 176.300 0.055 0.000 0.802 212 D CA 2.172 56.147 54.000 -0.042 0.000 1.009 212 D CB -2.012 38.727 40.800 -0.100 0.000 0.453 212 D HN 0.235 nan 8.370 nan 0.000 0.422 213 M N -2.126 117.424 119.600 -0.085 0.000 2.296 213 M HA -0.025 4.451 4.480 -0.006 0.000 0.265 213 M C 1.768 177.999 176.300 -0.115 0.000 1.064 213 M CA 1.470 56.699 55.300 -0.118 0.000 1.109 213 M CB -0.584 31.782 32.600 -0.390 0.000 1.396 213 M HN 0.390 nan 8.290 nan 0.000 0.430 214 Y N 0.805 121.080 120.300 -0.041 0.000 2.583 214 Y HA 0.041 4.587 4.550 -0.006 0.000 0.293 214 Y C 2.051 177.889 175.900 -0.104 0.000 1.157 214 Y CA 0.370 58.258 58.100 -0.353 0.000 1.315 214 Y CB -0.359 37.723 38.460 -0.631 0.000 1.021 214 Y HN 0.224 nan 8.280 nan 0.000 0.536 215 L N -1.039 120.371 121.223 0.313 0.000 2.201 215 L HA -0.165 4.171 4.340 -0.006 0.000 0.212 215 L C 0.366 177.608 176.870 0.621 0.000 1.105 215 L CA 1.086 56.258 54.840 0.553 0.000 0.775 215 L CB -0.693 41.764 42.059 0.663 0.000 0.913 215 L HN 0.213 nan 8.230 nan 0.000 0.440 216 Y N 1.206 121.607 120.300 0.169 0.000 2.585 216 Y HA 0.170 4.717 4.550 -0.006 0.000 0.354 216 Y C 1.069 176.827 175.900 -0.236 0.000 1.024 216 Y CA -0.405 57.533 58.100 -0.269 0.000 1.321 216 Y CB -0.567 37.651 38.460 -0.403 0.000 1.151 216 Y HN 0.336 nan 8.280 nan 0.000 0.525 217 N N 3.014 121.350 118.700 -0.607 0.000 2.741 217 N HA -0.234 4.502 4.740 -0.006 0.000 0.250 217 N C -1.699 173.714 175.510 -0.161 0.000 1.115 217 N CA 1.219 53.964 53.050 -0.508 0.000 0.724 217 N CB -1.245 36.808 38.487 -0.723 0.000 1.090 217 N HN 0.685 nan 8.380 nan 0.000 0.558 218 L N -1.002 120.235 121.223 0.022 0.000 2.257 218 L HA 0.700 5.036 4.340 -0.006 0.000 0.257 218 L C -1.865 175.210 176.870 0.341 0.000 1.033 218 L CA -2.100 52.851 54.840 0.186 0.000 0.835 218 L CB 1.336 43.487 42.059 0.155 0.000 1.398 218 L HN -0.163 nan 8.230 nan 0.000 0.429 219 P HA 0.176 nan 4.420 nan 0.000 0.269 219 P C 0.451 178.029 177.300 0.463 0.000 1.209 219 P CA 0.761 64.070 63.100 0.348 0.000 0.776 219 P CB 0.699 32.528 31.700 0.215 0.000 0.876 220 G N 1.033 109.994 108.800 0.269 0.000 2.241 220 G HA2 -0.350 3.607 3.960 -0.006 0.000 0.244 220 G HA3 -0.350 3.607 3.960 -0.006 0.000 0.244 220 G C 1.169 176.230 174.900 0.268 0.000 0.998 220 G CA 0.724 45.933 45.100 0.183 0.000 0.621 220 G HN 0.669 nan 8.290 nan 0.000 0.519 221 H N 1.164 120.432 119.070 0.331 0.000 2.265 221 H HA 0.036 4.588 4.556 -0.006 0.000 0.293 221 H C 2.866 178.341 175.328 0.246 0.000 1.089 221 H CA 3.821 60.082 56.048 0.355 0.000 1.244 221 H CB -0.479 29.439 29.762 0.261 0.000 1.355 221 H HN 0.781 nan 8.280 nan 0.000 0.485 222 A N 0.430 123.356 122.820 0.177 0.000 1.917 222 A HA -0.229 4.088 4.320 -0.006 0.000 0.219 222 A C 2.155 179.748 177.584 0.014 0.000 1.182 222 A CA 2.039 54.118 52.037 0.071 0.000 0.633 222 A CB -0.565 18.496 19.000 0.102 0.000 0.819 222 A HN 0.633 nan 8.150 nan 0.000 0.448 223 D N -1.039 119.364 120.400 0.005 0.000 2.117 223 D HA -0.108 4.529 4.640 -0.006 0.000 0.197 223 D C 1.599 177.879 176.300 -0.034 0.000 0.987 223 D CA 1.065 55.034 54.000 -0.052 0.000 0.829 223 D CB -0.379 40.332 40.800 -0.149 0.000 0.961 223 D HN 0.445 nan 8.370 nan 0.000 0.460 224 F N 0.902 120.867 119.950 0.025 0.000 2.113 224 F HA -0.101 4.423 4.527 -0.006 0.000 0.297 224 F C 2.335 178.091 175.800 -0.074 0.000 1.103 224 F CA 0.369 58.374 58.000 0.009 0.000 1.248 224 F CB -0.436 38.604 39.000 0.066 0.000 0.999 224 F HN -0.077 nan 8.300 nan 0.000 0.475 225 I N 0.033 120.623 120.570 0.032 0.000 2.286 225 I HA -0.286 3.881 4.170 -0.006 0.000 0.248 225 I C 2.391 178.481 176.117 -0.045 0.000 1.115 225 I CA 1.280 62.528 61.300 -0.086 0.000 1.392 225 I CB -1.546 36.328 38.000 -0.211 0.000 1.065 225 I HN 0.305 nan 8.210 nan 0.000 0.418 226 Q N 0.768 120.557 119.800 -0.018 0.000 2.079 226 Q HA -0.165 4.172 4.340 -0.006 0.000 0.200 226 Q C 2.299 178.291 176.000 -0.013 0.000 0.974 226 Q CA 1.972 57.772 55.803 -0.005 0.000 0.840 226 Q CB 0.085 28.832 28.738 0.015 0.000 0.898 226 Q HN 0.470 nan 8.270 nan 0.000 0.430 227 A N 0.793 123.593 122.820 -0.032 0.000 1.898 227 A HA -0.060 4.256 4.320 -0.006 0.000 0.216 227 A C 2.313 179.752 177.584 -0.241 0.000 1.181 227 A CA 1.490 53.418 52.037 -0.183 0.000 0.620 227 A CB -0.962 17.910 19.000 -0.214 0.000 0.819 227 A HN 0.541 nan 8.150 nan 0.000 0.442 228 A N 0.380 123.131 122.820 -0.115 0.000 1.948 228 A HA -0.231 4.085 4.320 -0.006 0.000 0.220 228 A C 1.764 179.297 177.584 -0.085 0.000 1.177 228 A CA 1.842 53.824 52.037 -0.092 0.000 0.636 228 A CB -0.650 18.328 19.000 -0.037 0.000 0.815 228 A HN 0.541 nan 8.150 nan 0.000 0.449 229 N N -0.703 117.957 118.700 -0.066 0.000 2.521 229 N HA 0.015 4.751 4.740 -0.006 0.000 0.188 229 N C 0.890 176.388 175.510 -0.021 0.000 1.146 229 N CA 0.921 53.946 53.050 -0.041 0.000 0.893 229 N CB 0.182 38.652 38.487 -0.029 0.000 0.975 229 N HN 0.548 nan 8.380 nan 0.000 0.451 230 S N -0.642 115.033 115.700 -0.042 0.000 4.353 230 S HA 0.196 4.662 4.470 -0.006 0.000 0.229 230 S C 0.993 175.594 174.600 0.002 0.000 1.098 230 S CA -0.507 57.712 58.200 0.033 0.000 1.695 230 S CB -0.602 62.680 63.200 0.136 0.000 1.097 230 S HN 0.041 nan 8.310 nan 0.000 0.745 231 F N 1.349 121.332 119.950 0.054 0.000 2.293 231 F HA 0.266 4.789 4.527 -0.006 0.000 0.300 231 F C 1.524 177.317 175.800 -0.012 0.000 1.086 231 F CA 0.761 58.772 58.000 0.018 0.000 1.375 231 F CB -0.387 38.632 39.000 0.031 0.000 1.045 231 F HN 0.294 nan 8.300 nan 0.000 0.516 232 L N 1.041 121.723 121.223 -0.901 0.000 2.599 232 L HA 0.323 4.659 4.340 -0.006 0.000 0.230 232 L C 2.405 179.111 176.870 -0.273 0.000 1.141 232 L CA 0.682 55.156 54.840 -0.609 0.000 0.877 232 L CB -1.209 40.436 42.059 -0.689 0.000 1.009 232 L HN 0.289 nan 8.230 nan 0.000 0.447 233 A N -0.752 121.954 122.820 -0.189 0.000 1.958 233 A HA -0.250 4.067 4.320 -0.006 0.000 0.221 233 A C 1.866 179.395 177.584 -0.092 0.000 1.178 233 A CA 2.204 54.180 52.037 -0.102 0.000 0.642 233 A CB -0.438 18.524 19.000 -0.063 0.000 0.816 233 A HN 0.472 nan 8.150 nan 0.000 0.453 234 D N -1.604 118.726 120.400 -0.116 0.000 2.349 234 D HA 0.067 4.704 4.640 -0.006 0.000 0.215 234 D C 1.047 177.210 176.300 -0.227 0.000 1.016 234 D CA 0.433 54.364 54.000 -0.116 0.000 0.870 234 D CB 0.086 40.826 40.800 -0.101 0.000 0.917 234 D HN 0.459 nan 8.370 nan 0.000 0.524 235 R N -0.360 119.957 120.500 -0.306 0.000 2.563 235 R HA 0.291 4.628 4.340 -0.006 0.000 0.443 235 R C -0.143 176.014 176.300 -0.239 0.000 0.956 235 R CA -0.137 55.609 56.100 -0.589 0.000 1.141 235 R CB 1.086 30.992 30.300 -0.656 0.000 1.553 235 R HN 0.051 nan 8.270 nan 0.000 0.577 236 M N 1.327 120.876 119.600 -0.085 0.000 2.528 236 M HA 0.509 4.986 4.480 -0.006 0.000 0.321 236 M C -1.573 174.751 176.300 0.040 0.000 1.153 236 M CA -0.697 54.603 55.300 -0.000 0.000 0.951 236 M CB 1.704 34.316 32.600 0.020 0.000 1.705 236 M HN -0.036 nan 8.290 nan 0.000 0.451 237 L N 4.001 125.231 121.223 0.013 0.000 2.381 237 L HA 0.469 4.805 4.340 -0.006 0.000 0.274 237 L C -0.997 175.897 176.870 0.041 0.000 0.988 237 L CA -0.687 54.139 54.840 -0.023 0.000 0.824 237 L CB 1.763 43.636 42.059 -0.310 0.000 1.263 237 L HN 0.657 nan 8.230 nan 0.000 0.410 238 F N 2.512 122.420 119.950 -0.070 0.000 2.543 238 F HA 0.537 5.060 4.527 -0.007 0.000 0.375 238 F C 0.594 176.351 175.800 -0.072 0.000 1.075 238 F CA 0.266 58.140 58.000 -0.209 0.000 1.225 238 F CB 0.692 39.469 39.000 -0.371 0.000 1.099 238 F HN 0.398 nan 8.300 nan 0.000 0.561 239 G N 2.987 111.309 108.800 -0.797 0.000 2.733 239 G HA2 0.393 4.349 3.960 -0.006 0.000 0.297 239 G HA3 0.393 4.349 3.960 -0.006 0.000 0.297 239 G C -0.179 174.154 174.900 -0.946 0.000 1.422 239 G CA -0.198 44.531 45.100 -0.620 0.000 0.942 239 G HN 0.754 nan 8.290 nan 0.000 0.510 240 T N -1.990 112.092 114.554 -0.787 0.000 2.990 240 T HA 0.424 4.771 4.350 -0.006 0.000 0.249 240 T C 1.779 176.102 174.700 -0.629 0.000 1.039 240 T CA 1.276 62.783 62.100 -0.988 0.000 1.036 240 T CB 0.250 68.740 68.868 -0.630 0.000 0.994 240 T HN 2.429 nan 8.240 nan 0.000 0.489 241 A N 0.391 122.995 122.820 -0.360 0.000 2.847 241 A HA -0.227 4.089 4.320 -0.006 0.000 0.263 241 A C 0.320 177.755 177.584 -0.249 0.000 1.391 241 A CA 0.689 52.584 52.037 -0.237 0.000 0.866 241 A CB -3.042 15.838 19.000 -0.200 0.000 1.057 241 A HN 0.988 nan 8.150 nan 0.000 0.673 242 Y N 0.648 120.746 120.300 -0.336 0.000 2.969 242 Y HA 0.179 4.725 4.550 -0.007 0.000 0.339 242 Y C -0.913 174.830 175.900 -0.262 0.000 1.272 242 Y CA 0.504 58.433 58.100 -0.285 0.000 1.577 242 Y CB 0.725 39.048 38.460 -0.229 0.000 1.234 242 Y HN 0.300 nan 8.280 nan 0.000 0.590 243 P HA -0.044 nan 4.420 nan 0.000 0.261 243 P C 0.739 177.628 177.300 -0.685 0.000 1.352 243 P CA 0.390 62.718 63.100 -1.287 0.000 0.891 243 P CB 0.248 31.200 31.700 -1.247 0.000 1.383 244 M N -0.658 118.626 119.600 -0.525 0.000 2.159 244 M HA -0.035 4.441 4.480 -0.006 0.000 0.263 244 M C 1.005 177.081 176.300 -0.374 0.000 1.063 244 M CA 0.769 55.799 55.300 -0.450 0.000 1.110 244 M CB -1.498 30.799 32.600 -0.505 0.000 1.374 244 M HN 0.021 nan 8.290 nan 0.000 0.411 245 C N 1.563 120.618 119.300 -0.409 0.000 2.498 245 C HA 0.520 4.977 4.460 -0.006 0.000 0.316 245 C C -2.092 172.683 174.990 -0.359 0.000 1.209 245 C CA -1.513 57.205 59.018 -0.499 0.000 1.518 245 C CB 1.809 29.136 27.740 -0.689 0.000 2.147 245 C HN 0.241 nan 8.230 nan 0.000 0.483 246 P HA 0.052 nan 4.420 nan 0.000 0.265 246 P C 0.659 177.909 177.300 -0.082 0.000 1.193 246 P CA 0.495 63.520 63.100 -0.125 0.000 0.765 246 P CB 0.683 32.301 31.700 -0.136 0.000 0.823 247 L N 2.517 123.763 121.223 0.038 0.000 1.989 247 L HA -0.216 4.120 4.340 -0.006 0.000 0.211 247 L C 2.706 179.630 176.870 0.091 0.000 1.071 247 L CA 1.988 56.845 54.840 0.028 0.000 0.749 247 L CB -0.751 41.274 42.059 -0.058 0.000 0.890 247 L HN 0.481 nan 8.230 nan 0.000 0.431 248 K N 0.303 120.743 120.400 0.067 0.000 2.001 248 K HA -0.190 4.126 4.320 -0.006 0.000 0.208 248 K C 2.025 178.711 176.600 0.143 0.000 1.048 248 K CA 1.530 57.875 56.287 0.096 0.000 0.932 248 K CB 0.090 32.632 32.500 0.069 0.000 0.715 248 K HN 0.124 nan 8.250 nan 0.000 0.437 249 E N -0.396 119.878 120.200 0.123 0.000 2.110 249 E HA -0.196 4.151 4.350 -0.006 0.000 0.193 249 E C 1.677 178.441 176.600 0.272 0.000 0.988 249 E CA 1.311 57.827 56.400 0.194 0.000 0.804 249 E CB -0.256 29.566 29.700 0.203 0.000 0.745 249 E HN 0.393 nan 8.360 nan 0.000 0.458 250 Y N 0.844 121.141 120.300 -0.006 0.000 2.184 250 Y HA -0.203 4.344 4.550 -0.006 0.000 0.290 250 Y C 2.245 178.419 175.900 0.457 0.000 1.129 250 Y CA 1.887 60.048 58.100 0.101 0.000 1.144 250 Y CB -0.324 38.011 38.460 -0.209 0.000 0.995 250 Y HN -0.033 nan 8.280 nan 0.000 0.513 251 T N 0.487 115.359 114.554 0.530 0.000 2.746 251 T HA -0.171 4.175 4.350 -0.006 0.000 0.267 251 T C 1.552 176.468 174.700 0.361 0.000 1.039 251 T CA 1.812 64.230 62.100 0.530 0.000 1.142 251 T CB -0.253 68.833 68.868 0.363 0.000 0.866 251 T HN 0.467 nan 8.240 nan 0.000 0.444 252 E N 0.013 120.384 120.200 0.285 0.000 2.051 252 E HA -0.165 4.181 4.350 -0.006 0.000 0.192 252 E C 1.954 178.706 176.600 0.253 0.000 0.991 252 E CA 1.176 57.711 56.400 0.224 0.000 0.799 252 E CB -0.258 29.558 29.700 0.193 0.000 0.748 252 E HN 0.624 nan 8.360 nan 0.000 0.449 253 W N 1.457 122.848 121.300 0.153 0.000 2.317 253 W HA -0.281 4.375 4.660 -0.007 0.000 0.318 253 W C 1.995 178.595 176.519 0.134 0.000 1.227 253 W CA 1.649 59.080 57.345 0.144 0.000 1.269 253 W CB -0.733 28.850 29.460 0.206 0.000 1.155 253 W HN 0.043 nan 8.180 nan 0.000 0.484 254 F N 0.837 120.664 119.950 -0.205 0.000 2.154 254 F HA -0.227 4.296 4.527 -0.005 0.000 0.301 254 F C 2.040 177.664 175.800 -0.294 0.000 1.087 254 F CA 2.142 59.851 58.000 -0.485 0.000 1.274 254 F CB -0.470 38.547 39.000 0.028 0.000 1.009 254 F HN -0.148 nan 8.300 nan 0.000 0.485 255 L N -0.159 121.114 121.223 0.082 0.000 2.551 255 L HA -0.098 4.238 4.340 -0.006 0.000 0.228 255 L C 2.085 178.901 176.870 -0.090 0.000 1.153 255 L CA 1.292 56.156 54.840 0.040 0.000 0.851 255 L CB -0.783 41.326 42.059 0.084 0.000 0.959 255 L HN 0.321 nan 8.230 nan 0.000 0.451 256 T N -3.560 110.890 114.554 -0.173 0.000 3.086 256 T HA 0.183 4.529 4.350 -0.006 0.000 0.250 256 T C 0.738 175.297 174.700 -0.236 0.000 1.074 256 T CA -0.290 61.717 62.100 -0.154 0.000 0.988 256 T CB -0.108 68.707 68.868 -0.089 0.000 0.988 256 T HN 0.022 nan 8.240 nan 0.000 0.530 257 L N 3.081 124.057 121.223 -0.412 0.000 2.453 257 L HA 0.263 4.599 4.340 -0.006 0.000 0.272 257 L C -1.680 175.027 176.870 -0.271 0.000 1.182 257 L CA -1.791 52.790 54.840 -0.432 0.000 0.858 257 L CB 0.263 41.867 42.059 -0.759 0.000 1.120 257 L HN 0.078 nan 8.230 nan 0.000 0.474 258 P HA 0.207 nan 4.420 nan 0.000 0.241 258 P C -0.627 176.600 177.300 -0.123 0.000 1.760 258 P CA 0.373 63.402 63.100 -0.118 0.000 1.081 258 P CB -0.179 31.481 31.700 -0.067 0.000 1.975 259 I N 2.744 123.231 120.570 -0.139 0.000 2.466 259 I HA 0.230 4.396 4.170 -0.006 0.000 0.289 259 I C 0.885 176.957 176.117 -0.075 0.000 1.026 259 I CA -1.287 59.943 61.300 -0.118 0.000 1.078 259 I CB 2.319 40.223 38.000 -0.160 0.000 1.249 259 I HN 0.072 nan 8.210 nan 0.000 0.429 260 K N 5.891 126.261 120.400 -0.051 0.000 2.527 260 K HA 0.109 4.425 4.320 -0.006 0.000 0.278 260 K C -2.248 174.336 176.600 -0.027 0.000 0.981 260 K CA -0.844 55.423 56.287 -0.033 0.000 1.009 260 K CB 0.284 32.770 32.500 -0.022 0.000 0.895 260 K HN 0.194 nan 8.250 nan 0.000 0.493 261 P HA -0.257 nan 4.420 nan 0.000 0.216 261 P C 0.796 178.091 177.300 -0.008 0.000 1.150 261 P CA 1.693 64.787 63.100 -0.010 0.000 0.843 261 P CB -0.024 31.672 31.700 -0.005 0.000 0.787 262 D N -0.274 120.121 120.400 -0.010 0.000 2.144 262 D HA -0.132 4.505 4.640 -0.006 0.000 0.200 262 D C 1.760 178.046 176.300 -0.025 0.000 0.978 262 D CA 1.579 55.571 54.000 -0.014 0.000 0.833 262 D CB -0.977 39.818 40.800 -0.009 0.000 0.961 262 D HN 0.119 nan 8.370 nan 0.000 0.470 263 A N 0.532 123.339 122.820 -0.023 0.000 1.930 263 A HA -0.050 4.266 4.320 -0.006 0.000 0.217 263 A C 2.307 179.885 177.584 -0.010 0.000 1.175 263 A CA 1.896 53.919 52.037 -0.024 0.000 0.627 263 A CB -0.659 18.324 19.000 -0.029 0.000 0.815 263 A HN 0.251 nan 8.150 nan 0.000 0.443 264 M N 0.366 119.965 119.600 -0.001 0.000 2.108 264 M HA -0.167 4.309 4.480 -0.006 0.000 0.261 264 M C 1.754 178.065 176.300 0.018 0.000 1.066 264 M CA 2.098 57.421 55.300 0.039 0.000 1.107 264 M CB -0.520 32.097 32.600 0.028 0.000 1.356 264 M HN 0.532 nan 8.290 nan 0.000 0.406 265 E N -0.377 119.800 120.200 -0.038 0.000 2.077 265 E HA -0.226 4.121 4.350 -0.006 0.000 0.193 265 E C 1.992 178.374 176.600 -0.362 0.000 0.989 265 E CA 1.461 57.766 56.400 -0.159 0.000 0.800 265 E CB -0.189 29.451 29.700 -0.100 0.000 0.746 265 E HN 0.587 nan 8.360 nan 0.000 0.452 266 K N 0.562 120.845 120.400 -0.195 0.000 2.025 266 K HA -0.101 4.215 4.320 -0.006 0.000 0.207 266 K C 2.158 178.705 176.600 -0.088 0.000 1.049 266 K CA 1.051 57.242 56.287 -0.161 0.000 0.933 266 K CB -0.119 32.336 32.500 -0.075 0.000 0.714 266 K HN 0.081 nan 8.250 nan 0.000 0.438 267 I N 1.110 121.676 120.570 -0.008 0.000 2.315 267 I HA -0.250 3.917 4.170 -0.006 0.000 0.248 267 I C 1.981 178.163 176.117 0.107 0.000 1.117 267 I CA 1.153 62.507 61.300 0.090 0.000 1.404 267 I CB -0.088 38.032 38.000 0.200 0.000 1.071 267 I HN 0.099 nan 8.210 nan 0.000 0.419 268 L N -0.286 120.960 121.223 0.039 0.000 2.240 268 L HA -0.094 4.242 4.340 -0.006 0.000 0.211 268 L C 2.160 179.074 176.870 0.074 0.000 1.106 268 L CA 1.022 55.850 54.840 -0.020 0.000 0.793 268 L CB -0.430 41.586 42.059 -0.071 0.000 0.927 268 L HN 0.520 nan 8.230 nan 0.000 0.446 269 H N -3.931 115.161 119.070 0.036 0.000 2.950 269 H HA 0.132 4.684 4.556 -0.006 0.000 0.202 269 H C 1.813 177.179 175.328 0.064 0.000 0.893 269 H CA 0.680 56.759 56.048 0.051 0.000 0.931 269 H CB -0.182 29.593 29.762 0.022 0.000 1.158 269 H HN 0.018 nan 8.280 nan 0.000 0.545 270 G N 2.119 110.739 108.800 -0.301 0.000 2.421 270 G HA2 -0.275 3.682 3.960 -0.006 0.000 0.216 270 G HA3 -0.275 3.682 3.960 -0.006 0.000 0.216 270 G C 1.343 176.260 174.900 0.027 0.000 1.171 270 G CA 1.087 46.130 45.100 -0.096 0.000 0.775 270 G HN 0.344 nan 8.290 nan 0.000 0.543 271 N N 1.306 120.026 118.700 0.034 0.000 2.142 271 N HA -0.033 4.703 4.740 -0.006 0.000 0.186 271 N C 2.464 178.033 175.510 0.099 0.000 1.023 271 N CA 1.264 54.384 53.050 0.117 0.000 0.852 271 N CB -0.620 37.956 38.487 0.148 0.000 0.998 271 N HN 0.308 nan 8.380 nan 0.000 0.424 272 A N 1.261 124.137 122.820 0.093 0.000 1.933 272 A HA -0.130 4.186 4.320 -0.006 0.000 0.218 272 A C 2.096 179.752 177.584 0.120 0.000 1.175 272 A CA 1.344 53.479 52.037 0.163 0.000 0.628 272 A CB -0.469 18.732 19.000 0.336 0.000 0.814 272 A HN 0.320 nan 8.150 nan 0.000 0.444 273 E N -0.925 119.337 120.200 0.103 0.000 2.106 273 E HA -0.173 4.173 4.350 -0.006 0.000 0.192 273 E C 2.261 178.886 176.600 0.041 0.000 0.984 273 E CA 1.066 57.507 56.400 0.068 0.000 0.806 273 E CB -0.118 29.647 29.700 0.109 0.000 0.750 273 E HN 0.628 nan 8.360 nan 0.000 0.458 274 R N 0.697 121.228 120.500 0.053 0.000 2.092 274 R HA -0.098 4.238 4.340 -0.006 0.000 0.231 274 R C 2.190 178.492 176.300 0.004 0.000 1.119 274 R CA 0.815 56.940 56.100 0.042 0.000 0.970 274 R CB -0.090 30.257 30.300 0.079 0.000 0.864 274 R HN 0.158 nan 8.270 nan 0.000 0.440 275 L N 0.427 121.630 121.223 -0.033 0.000 2.056 275 L HA -0.138 4.198 4.340 -0.006 0.000 0.207 275 L C 2.240 179.091 176.870 -0.031 0.000 1.078 275 L CA 1.099 55.887 54.840 -0.087 0.000 0.749 275 L CB -0.168 41.813 42.059 -0.130 0.000 0.901 275 L HN 0.272 nan 8.230 nan 0.000 0.433 276 L N -1.003 120.205 121.223 -0.025 0.000 2.141 276 L HA -0.155 4.181 4.340 -0.006 0.000 0.209 276 L C 2.787 179.630 176.870 -0.046 0.000 1.094 276 L CA 0.860 55.654 54.840 -0.077 0.000 0.763 276 L CB -0.761 41.173 42.059 -0.210 0.000 0.908 276 L HN 0.230 nan 8.230 nan 0.000 0.437 277 A N -0.219 122.587 122.820 -0.022 0.000 1.865 277 A HA -0.299 4.018 4.320 -0.006 0.000 0.217 277 A C 2.304 179.886 177.584 -0.004 0.000 1.191 277 A CA 1.964 53.998 52.037 -0.005 0.000 0.623 277 A CB -0.661 18.345 19.000 0.009 0.000 0.826 277 A HN 0.475 nan 8.150 nan 0.000 0.444 278 Q N -0.547 119.248 119.800 -0.008 0.000 2.061 278 Q HA -0.200 4.136 4.340 -0.006 0.000 0.204 278 Q C 2.218 178.212 176.000 -0.010 0.000 0.984 278 Q CA 1.921 57.718 55.803 -0.009 0.000 0.846 278 Q CB -0.374 28.354 28.738 -0.017 0.000 0.902 278 Q HN 0.601 nan 8.270 nan 0.000 0.421 279 A N 0.379 123.192 122.820 -0.012 0.000 1.978 279 A HA -0.122 4.194 4.320 -0.006 0.000 0.220 279 A C 2.212 179.798 177.584 0.004 0.000 1.170 279 A CA 1.557 53.593 52.037 -0.002 0.000 0.636 279 A CB -1.152 17.849 19.000 0.001 0.000 0.810 279 A HN 0.616 nan 8.150 nan 0.000 0.448 280 G N -1.814 106.987 108.800 0.002 0.000 2.498 280 G HA2 0.144 4.100 3.960 -0.006 0.000 0.219 280 G HA3 0.144 4.100 3.960 -0.006 0.000 0.219 280 G C 0.699 175.603 174.900 0.007 0.000 1.119 280 G CA 0.837 45.942 45.100 0.009 0.000 0.766 280 G HN 0.622 nan 8.290 nan 0.000 0.552 281 R N 0.000 120.501 120.500 0.002 0.000 2.786 281 R HA 0.000 4.336 4.340 -0.006 0.000 0.208 281 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 281 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 281 R HN 0.000 nan 8.270 nan 0.000 0.535