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 1fbd_1_B DATA FIRST_RESID 5 DATA SEQUENCE AFDTNIVTLT RFVMEQGRKA RGTGEMTQLL NSLCTAVKAI STAVRKAGIA DATA SEQUENCE HXXXXXXXXX XXXXXXXKLD VLSNDLVINV LKSSFATCVL VTEEDKNAII DATA SEQUENCE VEPEKRGKYV VCFDPLDGSS NIDCLVSIGT IFGIYRKNST DEPSEKDALQ DATA SEQUENCE PGRNLVAAGY ALYGSATMLV LAMVNGVNCF MLDPAIGEFI LVDRNVKIKK DATA SEQUENCE KGSIYSINEG YAKEFDPAIT EYIQRKKFPP DNSAPYGARY VGSMVADVHR DATA SEQUENCE TLVYGGIFMY PANKKSPKGK LRLLYECNPM AYVMEKAGGL ATTGKEAVLD DATA SEQUENCE IVPTDIHQRA PIILGSPEDV TELLEIYQKH A 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.689 177.584 0.175 0.000 1.274 5 A CA 0.000 52.088 52.037 0.085 0.000 0.836 5 A CB 0.000 19.047 19.000 0.079 0.000 0.831 6 F N 0.472 120.423 119.950 0.001 0.000 2.134 6 F HA -0.204 nan 4.527 nan 0.000 0.495 6 F C -2.396 173.407 175.800 0.005 0.000 1.259 6 F CA -0.129 57.873 58.000 0.002 0.000 1.591 6 F CB 0.358 39.359 39.000 0.002 0.000 2.539 6 F HN 0.095 8.514 8.300 0.198 0.000 0.726 7 D N 5.890 126.348 120.400 0.096 0.000 2.481 7 D HA 0.106 nan 4.640 nan 0.000 0.246 7 D C -0.031 176.220 176.300 -0.082 0.000 1.109 7 D CA -0.667 53.308 54.000 -0.042 0.000 0.845 7 D CB 1.662 42.480 40.800 0.030 0.000 1.160 7 D HN -0.028 8.523 8.370 0.302 0.000 0.534 8 T N 0.135 114.585 114.554 -0.173 0.000 3.113 8 T HA -0.112 nan 4.350 nan 0.000 0.263 8 T C 0.842 175.521 174.700 -0.035 0.000 1.143 8 T CA 0.560 62.582 62.100 -0.130 0.000 1.090 8 T CB -0.358 68.411 68.868 -0.165 0.000 0.922 8 T HN 0.353 8.472 8.240 -0.202 0.000 0.521 9 N N 0.505 119.197 118.700 -0.013 0.000 2.752 9 N HA 0.126 nan 4.740 nan 0.000 0.260 9 N C -1.536 173.995 175.510 0.035 0.000 1.562 9 N CA 0.102 53.160 53.050 0.013 0.000 0.788 9 N CB 0.819 39.307 38.487 0.002 0.000 1.192 9 N HN -0.514 7.983 8.380 -0.018 -0.128 0.503 10 I N 1.464 122.066 120.570 0.053 0.000 2.474 10 I HA -0.080 nan 4.170 nan 0.000 0.287 10 I C -0.428 175.740 176.117 0.086 0.000 1.048 10 I CA 0.057 61.399 61.300 0.070 0.000 1.383 10 I CB 1.250 39.298 38.000 0.080 0.000 1.412 10 I HN -0.304 7.939 8.210 0.054 0.000 0.531 11 V N 8.105 128.079 119.914 0.100 0.000 2.284 11 V HA 0.113 nan 4.120 nan 0.000 0.260 11 V C -0.296 175.899 176.094 0.170 0.000 1.084 11 V CA -0.941 61.444 62.300 0.140 0.000 0.894 11 V CB -1.357 30.555 31.823 0.148 0.000 1.119 11 V HN 0.439 8.681 8.190 0.088 0.000 0.484 12 T N 3.061 117.708 114.554 0.155 0.000 2.899 12 T HA 0.281 nan 4.350 nan 0.000 0.295 12 T C 0.766 175.579 174.700 0.188 0.000 1.033 12 T CA -0.919 61.275 62.100 0.156 0.000 1.084 12 T CB 1.621 70.555 68.868 0.110 0.000 0.979 12 T HN -0.332 7.987 8.240 0.132 0.000 0.532 13 L N 2.435 123.738 121.223 0.132 0.000 2.191 13 L HA -0.290 nan 4.340 nan 0.000 0.212 13 L C 0.797 177.706 176.870 0.064 0.000 1.103 13 L CA 3.566 58.415 54.840 0.015 0.000 0.769 13 L CB -0.129 41.566 42.059 -0.606 0.000 0.908 13 L HN 0.084 8.387 8.230 0.123 0.000 0.438 14 T N 0.475 115.054 114.554 0.041 0.000 2.622 14 T HA -0.491 nan 4.350 nan 0.000 0.266 14 T C 1.768 176.521 174.700 0.088 0.000 1.047 14 T CA 4.726 66.850 62.100 0.041 0.000 1.159 14 T CB -0.949 67.938 68.868 0.032 0.000 0.863 14 T HN 0.090 8.344 8.240 0.037 0.008 0.422 15 R N 1.764 122.334 120.500 0.116 0.000 2.083 15 R HA -0.366 nan 4.340 nan 0.000 0.237 15 R C 1.819 178.229 176.300 0.184 0.000 1.137 15 R CA 3.164 59.338 56.100 0.123 0.000 0.951 15 R CB -0.160 30.216 30.300 0.127 0.000 0.851 15 R HN -0.632 7.639 8.270 0.116 0.068 0.434 16 F N -1.290 118.717 119.950 0.096 0.000 2.146 16 F HA -0.313 nan 4.527 nan 0.000 0.298 16 F C 2.538 178.394 175.800 0.094 0.000 1.096 16 F CA 3.430 61.503 58.000 0.121 0.000 1.275 16 F CB 0.294 39.433 39.000 0.231 0.000 1.008 16 F HN -0.219 8.247 8.300 0.388 0.066 0.480 17 V N 1.272 121.365 119.914 0.298 0.000 2.667 17 V HA -0.447 nan 4.120 nan 0.000 0.252 17 V C 1.234 177.333 176.094 0.008 0.000 1.065 17 V CA 4.064 66.441 62.300 0.128 0.000 1.083 17 V CB -0.759 31.131 31.823 0.111 0.000 0.692 17 V HN 0.551 8.931 8.190 0.318 0.000 0.468 18 M N -3.474 116.138 119.600 0.020 0.000 2.549 18 M HA -0.308 nan 4.480 nan 0.000 0.260 18 M C 0.514 176.786 176.300 -0.045 0.000 1.076 18 M CA 3.360 58.657 55.300 -0.005 0.000 1.090 18 M CB -0.050 32.558 32.600 0.013 0.000 1.418 18 M HN -0.180 8.140 8.290 0.061 0.006 0.486 19 E N -3.904 116.229 120.200 -0.113 0.000 2.499 19 E HA 0.089 nan 4.350 nan 0.000 0.199 19 E C -0.058 176.402 176.600 -0.232 0.000 1.016 19 E CA -0.181 56.124 56.400 -0.158 0.000 0.933 19 E CB 0.101 29.698 29.700 -0.171 0.000 1.050 19 E HN -0.673 7.443 8.360 -0.132 0.165 0.462 20 Q N -1.897 117.782 119.800 -0.201 0.000 2.652 20 Q HA 0.219 nan 4.340 nan 0.000 0.211 20 Q C 1.924 177.887 176.000 -0.061 0.000 0.858 20 Q CA 0.769 56.479 55.803 -0.155 0.000 0.895 20 Q CB 1.713 30.366 28.738 -0.141 0.000 1.194 20 Q HN -0.091 7.890 8.270 -0.157 0.195 0.645 21 G N -1.528 107.254 108.800 -0.030 0.000 3.414 21 G HA2 -0.073 nan 3.960 nan 0.000 0.258 21 G HA3 -0.073 nan 3.960 nan 0.000 0.258 21 G C -1.486 173.415 174.900 0.003 0.000 1.348 21 G CA 0.596 45.699 45.100 0.006 0.000 1.319 21 G HN 0.149 8.418 8.290 -0.035 0.000 0.555 22 R N -1.659 118.833 120.500 -0.013 0.000 2.871 22 R HA 0.056 nan 4.340 nan 0.000 0.176 22 R C 1.258 177.551 176.300 -0.012 0.000 0.830 22 R CA 1.143 57.238 56.100 -0.008 0.000 1.160 22 R CB 0.417 30.710 30.300 -0.011 0.000 1.614 22 R HN -0.863 7.290 8.270 -0.031 0.098 0.596 23 K N 0.792 121.178 120.400 -0.024 0.000 2.362 23 K HA -0.103 nan 4.320 nan 0.000 0.200 23 K C 0.959 177.552 176.600 -0.012 0.000 1.046 23 K CA 2.375 58.649 56.287 -0.021 0.000 0.952 23 K CB -0.916 31.565 32.500 -0.033 0.000 0.753 23 K HN 0.205 8.432 8.250 -0.038 0.000 0.466 24 A N -1.761 121.055 122.820 -0.007 0.000 2.251 24 A HA 0.101 nan 4.320 nan 0.000 0.209 24 A C -0.271 177.321 177.584 0.012 0.000 1.187 24 A CA -0.955 51.085 52.037 0.005 0.000 0.823 24 A CB 0.076 19.083 19.000 0.012 0.000 0.846 24 A HN -0.157 8.017 8.150 -0.013 -0.032 0.486 25 R N -2.906 117.599 120.500 0.009 0.000 4.021 25 R HA -0.338 nan 4.340 nan 0.000 0.448 25 R C -0.102 176.209 176.300 0.019 0.000 0.916 25 R CA 0.912 57.019 56.100 0.011 0.000 1.618 25 R CB -1.220 29.085 30.300 0.009 0.000 2.271 25 R HN 0.248 8.315 8.270 0.003 0.204 0.507 26 G N -0.120 108.698 108.800 0.029 0.000 2.178 26 G HA2 -0.137 nan 3.960 nan 0.000 0.244 26 G HA3 -0.137 nan 3.960 nan 0.000 0.244 26 G C -0.199 174.728 174.900 0.045 0.000 1.213 26 G CA -0.129 44.998 45.100 0.046 0.000 0.912 26 G HN -0.489 7.698 8.290 0.029 0.120 0.474 27 T N -3.199 111.382 114.554 0.044 0.000 3.070 27 T HA -0.227 nan 4.350 nan 0.000 0.270 27 T C 1.285 176.012 174.700 0.045 0.000 1.175 27 T CA 0.462 62.585 62.100 0.038 0.000 1.073 27 T CB -1.237 67.650 68.868 0.032 0.000 0.840 27 T HN 0.112 8.376 8.240 0.041 0.000 0.576 28 G N 1.458 110.292 108.800 0.056 0.000 2.198 28 G HA2 -0.461 nan 3.960 nan 0.000 0.260 28 G HA3 -0.461 nan 3.960 nan 0.000 0.260 28 G C 0.098 175.035 174.900 0.060 0.000 1.025 28 G CA 0.187 45.314 45.100 0.045 0.000 0.769 28 G HN 0.240 8.507 8.290 0.066 0.063 0.507 29 E N -0.143 120.125 120.200 0.114 0.000 2.031 29 E HA -0.350 nan 4.350 nan 0.000 0.193 29 E C 1.303 177.974 176.600 0.118 0.000 0.994 29 E CA 2.433 58.930 56.400 0.162 0.000 0.800 29 E CB -0.064 29.803 29.700 0.279 0.000 0.752 29 E HN 0.140 8.557 8.360 0.136 0.024 0.447 30 M N -1.349 118.306 119.600 0.092 0.000 2.270 30 M HA -0.434 nan 4.480 nan 0.000 0.254 30 M C 1.570 177.805 176.300 -0.109 0.000 1.072 30 M CA 3.723 58.932 55.300 -0.152 0.000 1.077 30 M CB -0.881 31.668 32.600 -0.084 0.000 1.288 30 M HN -0.024 8.410 8.290 0.240 0.000 0.424 31 T N -0.169 114.361 114.554 -0.040 0.000 2.607 31 T HA -0.442 nan 4.350 nan 0.000 0.267 31 T C 2.285 176.957 174.700 -0.048 0.000 1.049 31 T CA 5.204 67.280 62.100 -0.039 0.000 1.162 31 T CB -0.595 68.269 68.868 -0.007 0.000 0.863 31 T HN 0.191 8.349 8.240 -0.005 0.079 0.424 32 Q N 0.873 120.662 119.800 -0.017 0.000 2.291 32 Q HA -0.239 nan 4.340 nan 0.000 0.206 32 Q C 2.298 178.277 176.000 -0.036 0.000 0.976 32 Q CA 3.022 58.819 55.803 -0.010 0.000 0.875 32 Q CB -0.660 28.098 28.738 0.033 0.000 0.927 32 Q HN -0.273 8.000 8.270 0.005 0.000 0.450 33 L N 0.761 121.945 121.223 -0.065 0.000 2.005 33 L HA -0.312 nan 4.340 nan 0.000 0.207 33 L C 1.343 178.099 176.870 -0.189 0.000 1.072 33 L CA 3.152 57.920 54.840 -0.120 0.000 0.744 33 L CB -0.005 41.945 42.059 -0.181 0.000 0.895 33 L HN -0.265 7.827 8.230 -0.055 0.106 0.433 34 L N -2.124 118.973 121.223 -0.210 0.000 2.079 34 L HA -0.544 nan 4.340 nan 0.000 0.210 34 L C 2.165 178.891 176.870 -0.241 0.000 1.081 34 L CA 3.274 57.955 54.840 -0.265 0.000 0.752 34 L CB -0.668 41.257 42.059 -0.222 0.000 0.896 34 L HN 0.387 8.401 8.230 -0.183 0.106 0.433 35 N N -1.176 117.431 118.700 -0.156 0.000 2.104 35 N HA -0.383 nan 4.740 nan 0.000 0.190 35 N C 2.288 177.731 175.510 -0.111 0.000 1.024 35 N CA 3.595 56.579 53.050 -0.111 0.000 0.853 35 N CB 0.033 38.485 38.487 -0.058 0.000 1.008 35 N HN 0.410 8.694 8.380 -0.127 0.020 0.424 36 S N 0.516 116.145 115.700 -0.118 0.000 2.402 36 S HA -0.245 nan 4.470 nan 0.000 0.229 36 S C 1.924 176.421 174.600 -0.171 0.000 1.021 36 S CA 3.664 61.795 58.200 -0.114 0.000 0.974 36 S CB -0.115 63.027 63.200 -0.096 0.000 0.800 36 S HN -0.578 7.572 8.310 -0.116 0.091 0.484 37 L N 1.993 123.061 121.223 -0.258 0.000 2.141 37 L HA -0.187 nan 4.340 nan 0.000 0.209 37 L C 1.380 178.096 176.870 -0.257 0.000 1.094 37 L CA 2.633 57.269 54.840 -0.340 0.000 0.763 37 L CB -0.573 41.142 42.059 -0.574 0.000 0.908 37 L HN -0.376 7.600 8.230 -0.271 0.091 0.437 38 C N -0.987 118.175 119.300 -0.229 0.000 2.453 38 C HA -0.381 nan 4.460 nan 0.000 0.277 38 C C 1.807 176.811 174.990 0.024 0.000 1.262 38 C CA 4.773 63.721 59.018 -0.116 0.000 1.718 38 C CB -2.145 25.541 27.740 -0.091 0.000 2.031 38 C HN 0.071 8.057 8.230 -0.248 0.095 0.480 39 T N 1.833 116.381 114.554 -0.010 0.000 2.665 39 T HA -0.438 nan 4.350 nan 0.000 0.268 39 T C 1.489 176.189 174.700 0.000 0.000 1.035 39 T CA 5.264 67.368 62.100 0.006 0.000 1.151 39 T CB -0.617 68.240 68.868 -0.019 0.000 0.862 39 T HN -0.247 7.967 8.240 -0.043 0.000 0.438 40 A N 0.613 123.408 122.820 -0.041 0.000 1.883 40 A HA -0.253 nan 4.320 nan 0.000 0.217 40 A C 1.725 179.321 177.584 0.021 0.000 1.186 40 A CA 3.297 55.307 52.037 -0.045 0.000 0.624 40 A CB -0.860 18.075 19.000 -0.108 0.000 0.822 40 A HN -0.413 7.691 8.150 -0.076 0.000 0.444 41 V N -0.718 119.235 119.914 0.065 0.000 2.332 41 V HA -0.545 nan 4.120 nan 0.000 0.248 41 V C 2.222 178.487 176.094 0.284 0.000 1.055 41 V CA 4.634 67.070 62.300 0.227 0.000 1.038 41 V CB -1.075 30.861 31.823 0.189 0.000 0.651 41 V HN 0.349 8.540 8.190 0.001 0.000 0.450 42 K N -1.072 119.465 120.400 0.228 0.000 2.026 42 K HA -0.401 nan 4.320 nan 0.000 0.208 42 K C 2.037 178.672 176.600 0.058 0.000 1.048 42 K CA 3.774 60.154 56.287 0.155 0.000 0.929 42 K CB -0.290 32.275 32.500 0.108 0.000 0.713 42 K HN 0.281 8.655 8.250 0.206 0.000 0.439 43 A N -0.736 122.096 122.820 0.020 0.000 1.933 43 A HA -0.210 nan 4.320 nan 0.000 0.218 43 A C 2.190 179.730 177.584 -0.074 0.000 1.175 43 A CA 2.938 54.960 52.037 -0.026 0.000 0.628 43 A CB -0.811 18.170 19.000 -0.031 0.000 0.814 43 A HN -0.191 7.977 8.150 0.030 0.000 0.444 44 I N -2.062 118.445 120.570 -0.103 0.000 2.286 44 I HA -0.575 nan 4.170 nan 0.000 0.248 44 I C 1.872 177.717 176.117 -0.453 0.000 1.115 44 I CA 4.107 65.236 61.300 -0.286 0.000 1.392 44 I CB -0.385 37.407 38.000 -0.346 0.000 1.065 44 I HN 0.154 8.342 8.210 -0.036 0.000 0.418 45 S N -0.559 114.966 115.700 -0.291 0.000 2.356 45 S HA -0.344 nan 4.470 nan 0.000 0.223 45 S C 2.064 176.607 174.600 -0.094 0.000 1.032 45 S CA 4.144 62.263 58.200 -0.136 0.000 1.005 45 S CB -0.305 62.994 63.200 0.166 0.000 0.867 45 S HN -0.176 8.090 8.310 -0.073 0.000 0.449 46 T N 4.341 118.856 114.554 -0.065 0.000 2.652 46 T HA -0.386 nan 4.350 nan 0.000 0.267 46 T C 1.584 176.242 174.700 -0.070 0.000 1.039 46 T CA 5.078 67.146 62.100 -0.053 0.000 1.153 46 T CB -0.497 68.346 68.868 -0.042 0.000 0.863 46 T HN -0.512 7.697 8.240 -0.052 0.000 0.428 47 A N 0.628 123.392 122.820 -0.093 0.000 1.972 47 A HA -0.071 nan 4.320 nan 0.000 0.219 47 A C 1.326 178.853 177.584 -0.095 0.000 1.169 47 A CA 3.125 55.108 52.037 -0.089 0.000 0.635 47 A CB -0.583 18.357 19.000 -0.099 0.000 0.810 47 A HN -0.324 7.762 8.150 -0.107 0.000 0.446 48 V N -2.198 117.634 119.914 -0.136 0.000 2.407 48 V HA -0.227 nan 4.120 nan 0.000 0.245 48 V C 2.529 178.584 176.094 -0.064 0.000 1.041 48 V CA 3.396 65.624 62.300 -0.120 0.000 1.040 48 V CB -0.355 31.340 31.823 -0.212 0.000 0.671 48 V HN -0.389 7.677 8.190 -0.181 0.016 0.455 49 R N 0.504 120.973 120.500 -0.052 0.000 2.073 49 R HA -0.300 nan 4.340 nan 0.000 0.234 49 R C 2.165 178.449 176.300 -0.026 0.000 1.134 49 R CA 3.284 59.369 56.100 -0.025 0.000 0.952 49 R CB 0.007 30.295 30.300 -0.019 0.000 0.850 49 R HN 0.005 8.153 8.270 -0.067 0.082 0.433 50 K N -1.749 118.632 120.400 -0.033 0.000 2.522 50 K HA -0.017 nan 4.320 nan 0.000 0.194 50 K C 0.738 177.320 176.600 -0.030 0.000 1.026 50 K CA -0.293 55.977 56.287 -0.028 0.000 1.119 50 K CB -0.203 32.280 32.500 -0.029 0.000 0.856 50 K HN -0.359 7.866 8.250 -0.041 0.000 0.513 51 A N -0.101 122.698 122.820 -0.034 0.000 1.869 51 A HA -0.274 nan 4.320 nan 0.000 0.218 51 A C 1.624 179.193 177.584 -0.024 0.000 1.203 51 A CA 3.302 55.318 52.037 -0.034 0.000 0.638 51 A CB -0.643 18.337 19.000 -0.033 0.000 0.831 51 A HN -0.066 7.835 8.150 -0.036 0.227 0.450 52 G N -4.574 104.215 108.800 -0.019 0.000 2.990 52 G HA2 -0.140 nan 3.960 nan 0.000 0.206 52 G HA3 -0.140 nan 3.960 nan 0.000 0.206 52 G C -0.005 174.887 174.900 -0.013 0.000 1.169 52 G CA 0.889 45.980 45.100 -0.014 0.000 0.819 52 G HN 0.399 8.678 8.290 -0.019 0.000 0.517 53 I N -1.753 118.808 120.570 -0.016 0.000 4.338 53 I HA 0.157 nan 4.170 nan 0.000 0.329 53 I C -0.268 175.840 176.117 -0.016 0.000 1.378 53 I CA -0.058 61.233 61.300 -0.014 0.000 1.170 53 I CB 1.027 39.018 38.000 -0.015 0.000 1.206 53 I HN -0.100 7.914 8.210 -0.019 0.184 0.432 54 A N -0.736 122.073 122.820 -0.018 0.000 2.013 54 A HA 0.140 nan 4.320 nan 0.000 0.204 54 A C 0.446 178.020 177.584 -0.017 0.000 1.262 54 A CA 1.537 53.563 52.037 -0.019 0.000 0.800 54 A CB 0.524 19.510 19.000 -0.024 0.000 0.909 54 A HN 0.017 8.155 8.150 -0.019 0.000 0.472 73 L N 1.044 122.255 121.223 -0.021 0.000 2.089 73 L HA -0.308 nan 4.340 nan 0.000 0.213 73 L C 0.927 177.781 176.870 -0.028 0.000 1.079 73 L CA 2.077 56.898 54.840 -0.032 0.000 0.758 73 L CB -0.437 41.597 42.059 -0.041 0.000 0.891 73 L HN 0.154 8.371 8.230 -0.020 0.000 0.433 74 D N -3.828 116.563 120.400 -0.014 0.000 2.183 74 D HA -0.185 nan 4.640 nan 0.000 0.203 74 D C 2.579 178.883 176.300 0.007 0.000 0.969 74 D CA 2.954 56.955 54.000 0.001 0.000 0.842 74 D CB -1.356 39.450 40.800 0.008 0.000 0.957 74 D HN 0.359 8.719 8.370 -0.013 0.003 0.484 75 V N 1.395 121.309 119.914 -0.000 0.000 2.261 75 V HA -0.357 nan 4.120 nan 0.000 0.246 75 V C 1.860 177.954 176.094 0.001 0.000 1.047 75 V CA 3.816 66.118 62.300 0.003 0.000 1.015 75 V CB -0.591 31.230 31.823 -0.003 0.000 0.642 75 V HN -0.305 7.787 8.190 -0.005 0.095 0.446 76 L N -3.081 118.136 121.223 -0.010 0.000 2.141 76 L HA -0.382 nan 4.340 nan 0.000 0.209 76 L C 2.148 179.006 176.870 -0.020 0.000 1.094 76 L CA 3.432 58.262 54.840 -0.016 0.000 0.763 76 L CB -0.903 41.141 42.059 -0.025 0.000 0.908 76 L HN 0.066 8.288 8.230 -0.013 0.000 0.437 77 S N -0.751 114.937 115.700 -0.020 0.000 2.453 77 S HA -0.349 nan 4.470 nan 0.000 0.231 77 S C 2.075 176.675 174.600 -0.001 0.000 1.005 77 S CA 2.856 61.043 58.200 -0.023 0.000 0.949 77 S CB -0.446 62.741 63.200 -0.022 0.000 0.774 77 S HN 0.515 8.615 8.310 -0.017 0.200 0.510 78 N N 2.671 121.391 118.700 0.032 0.000 2.171 78 N HA -0.210 nan 4.740 nan 0.000 0.184 78 N C 1.662 177.202 175.510 0.050 0.000 1.021 78 N CA 3.020 56.123 53.050 0.088 0.000 0.854 78 N CB -0.011 38.537 38.487 0.102 0.000 0.994 78 N HN -0.152 8.011 8.380 0.025 0.232 0.426 79 D N 0.396 120.807 120.400 0.019 0.000 2.144 79 D HA -0.240 nan 4.640 nan 0.000 0.199 79 D C 2.380 178.664 176.300 -0.026 0.000 0.984 79 D CA 3.493 57.495 54.000 0.004 0.000 0.834 79 D CB -0.271 40.528 40.800 -0.003 0.000 0.955 79 D HN 0.200 8.578 8.370 0.014 0.000 0.465 80 L N 0.390 121.589 121.223 -0.040 0.000 1.976 80 L HA -0.305 nan 4.340 nan 0.000 0.209 80 L C 1.471 178.277 176.870 -0.107 0.000 1.071 80 L CA 3.536 58.338 54.840 -0.063 0.000 0.746 80 L CB -0.218 41.805 42.059 -0.059 0.000 0.890 80 L HN -0.184 8.014 8.230 -0.030 0.014 0.432 81 V N -0.328 119.492 119.914 -0.157 0.000 2.332 81 V HA -0.541 nan 4.120 nan 0.000 0.248 81 V C 2.172 178.076 176.094 -0.317 0.000 1.055 81 V CA 4.766 66.878 62.300 -0.314 0.000 1.038 81 V CB -0.800 30.689 31.823 -0.556 0.000 0.651 81 V HN -0.235 7.883 8.190 -0.119 0.000 0.450 82 I N -0.737 119.722 120.570 -0.185 0.000 2.142 82 I HA -0.690 nan 4.170 nan 0.000 0.240 82 I C 1.515 177.586 176.117 -0.077 0.000 1.078 82 I CA 4.624 65.882 61.300 -0.070 0.000 1.343 82 I CB -0.453 37.583 38.000 0.060 0.000 1.046 82 I HN 0.186 8.325 8.210 -0.118 0.000 0.405 83 N N -0.115 118.543 118.700 -0.070 0.000 2.104 83 N HA -0.298 nan 4.740 nan 0.000 0.190 83 N C 2.461 177.917 175.510 -0.089 0.000 1.024 83 N CA 3.549 56.558 53.050 -0.069 0.000 0.853 83 N CB -0.019 38.435 38.487 -0.055 0.000 1.008 83 N HN -0.195 8.147 8.380 -0.063 0.000 0.424 84 V N -2.302 117.548 119.914 -0.107 0.000 2.453 84 V HA -0.240 nan 4.120 nan 0.000 0.247 84 V C 1.795 177.819 176.094 -0.117 0.000 1.048 84 V CA 3.192 65.429 62.300 -0.104 0.000 1.049 84 V CB -1.041 30.714 31.823 -0.113 0.000 0.672 84 V HN -0.006 8.112 8.190 -0.119 0.000 0.457 85 L N -0.126 121.007 121.223 -0.150 0.000 1.970 85 L HA -0.534 nan 4.340 nan 0.000 0.212 85 L C 2.523 179.337 176.870 -0.094 0.000 1.071 85 L CA 3.315 58.074 54.840 -0.135 0.000 0.751 85 L CB -0.732 41.234 42.059 -0.156 0.000 0.889 85 L HN 0.167 8.282 8.230 -0.176 0.009 0.432 86 K N -0.432 119.912 120.400 -0.094 0.000 2.032 86 K HA -0.487 nan 4.320 nan 0.000 0.218 86 K C 2.489 178.954 176.600 -0.226 0.000 1.054 86 K CA 3.617 59.827 56.287 -0.129 0.000 0.941 86 K CB -0.236 32.191 32.500 -0.122 0.000 0.720 86 K HN 0.116 8.315 8.250 -0.085 0.000 0.449 87 S N -1.480 114.094 115.700 -0.210 0.000 2.595 87 S HA -0.116 nan 4.470 nan 0.000 0.235 87 S C 0.885 175.444 174.600 -0.067 0.000 0.974 87 S CA 2.347 60.387 58.200 -0.267 0.000 0.942 87 S CB -0.672 62.461 63.200 -0.113 0.000 0.766 87 S HN -0.493 7.728 8.310 -0.149 0.000 0.536 88 S N 1.504 117.200 115.700 -0.006 0.000 2.481 88 S HA -0.198 nan 4.470 nan 0.000 0.231 88 S C 0.371 175.194 174.600 0.372 0.000 0.996 88 S CA 1.195 59.482 58.200 0.146 0.000 0.942 88 S CB 0.448 63.677 63.200 0.048 0.000 0.768 88 S HN -0.406 7.697 8.310 -0.062 0.170 0.520 89 F N -1.446 118.513 119.950 0.016 0.000 3.039 89 F HA -0.358 nan 4.527 nan 0.000 0.287 89 F C -1.199 174.633 175.800 0.053 0.000 0.956 89 F CA 1.068 59.084 58.000 0.028 0.000 0.971 89 F CB -2.634 36.378 39.000 0.020 0.000 0.943 89 F HN -0.293 7.879 8.300 -0.123 0.055 0.766 90 A N -4.628 118.312 122.820 0.199 0.000 2.622 90 A HA 0.283 nan 4.320 nan 0.000 0.283 90 A C -1.772 175.965 177.584 0.255 0.000 0.998 90 A CA -0.178 52.005 52.037 0.244 0.000 0.985 90 A CB 2.245 21.398 19.000 0.255 0.000 1.236 90 A HN -0.506 7.718 8.150 0.126 0.002 0.559 91 T N -4.690 109.953 114.554 0.148 0.000 2.906 91 T HA 0.699 nan 4.350 nan 0.000 0.295 91 T C -0.161 174.591 174.700 0.087 0.000 1.061 91 T CA -1.625 60.556 62.100 0.135 0.000 1.000 91 T CB 3.023 71.949 68.868 0.097 0.000 1.103 91 T HN -0.508 7.793 8.240 0.101 0.000 0.486 92 C N -1.508 117.847 119.300 0.091 0.000 3.264 92 C HA 0.532 nan 4.460 nan 0.000 0.555 92 C C -0.983 174.046 174.990 0.065 0.000 1.349 92 C CA 0.094 59.148 59.018 0.059 0.000 2.522 92 C CB 1.716 29.482 27.740 0.043 0.000 3.588 92 C HN 0.866 9.169 8.230 0.120 0.000 0.547 93 V N 0.359 120.326 119.914 0.089 0.000 2.864 93 V HA 0.761 nan 4.120 nan 0.000 0.314 93 V C -2.349 173.821 176.094 0.127 0.000 1.073 93 V CA -1.113 61.240 62.300 0.087 0.000 0.956 93 V CB 2.730 34.596 31.823 0.071 0.000 1.023 93 V HN -0.797 7.459 8.190 0.110 0.000 0.435 94 L N 2.163 123.461 121.223 0.124 0.000 2.431 94 L HA 0.777 nan 4.340 nan 0.000 0.266 94 L C -1.724 175.180 176.870 0.056 0.000 0.978 94 L CA -0.970 53.975 54.840 0.175 0.000 0.822 94 L CB 3.667 45.885 42.059 0.264 0.000 1.310 94 L HN 0.255 8.446 8.230 0.094 0.096 0.409 95 V N 2.271 122.152 119.914 -0.054 0.000 2.555 95 V HA 0.442 nan 4.120 nan 0.000 0.302 95 V C -1.014 174.746 176.094 -0.558 0.000 1.038 95 V CA -1.290 60.932 62.300 -0.128 0.000 0.887 95 V CB 3.120 34.955 31.823 0.021 0.000 0.991 95 V HN 0.366 8.542 8.190 -0.024 0.000 0.434 96 T N 5.231 119.477 114.554 -0.514 0.000 2.932 96 T HA 0.532 nan 4.350 nan 0.000 0.289 96 T C 0.823 175.143 174.700 -0.634 0.000 1.039 96 T CA -1.077 60.522 62.100 -0.836 0.000 1.024 96 T CB 2.349 70.948 68.868 -0.447 0.000 1.090 96 T HN 0.273 8.393 8.240 -0.200 0.000 0.496 97 E N 3.258 122.892 120.200 -0.942 0.000 2.072 97 E HA -0.300 nan 4.350 nan 0.000 0.191 97 E C 0.550 177.019 176.600 -0.218 0.000 0.985 97 E CA 3.190 59.196 56.400 -0.656 0.000 0.801 97 E CB 0.136 29.501 29.700 -0.558 0.000 0.750 97 E HN 0.205 7.973 8.360 -0.986 0.000 0.452 98 E N -4.508 115.573 120.200 -0.199 0.000 2.511 98 E HA 0.019 nan 4.350 nan 0.000 0.196 98 E C -1.100 175.441 176.600 -0.098 0.000 1.066 98 E CA -0.088 56.245 56.400 -0.112 0.000 0.871 98 E CB -0.573 29.093 29.700 -0.057 0.000 0.863 98 E HN 0.227 8.433 8.360 -0.247 0.007 0.520 99 D N 0.019 120.361 120.400 -0.096 0.000 2.619 99 D HA 0.238 nan 4.640 nan 0.000 0.241 99 D C -0.838 175.451 176.300 -0.018 0.000 1.087 99 D CA -0.860 53.109 54.000 -0.051 0.000 0.851 99 D CB 3.027 43.819 40.800 -0.013 0.000 1.474 99 D HN -0.912 7.222 8.370 -0.097 0.177 0.478 100 K N 2.999 123.376 120.400 -0.039 0.000 1.964 100 K HA -0.332 nan 4.320 nan 0.000 0.218 100 K C -0.226 176.450 176.600 0.127 0.000 1.043 100 K CA 3.094 59.378 56.287 -0.004 0.000 0.966 100 K CB 0.378 32.868 32.500 -0.016 0.000 0.739 100 K HN 0.355 8.580 8.250 -0.043 0.000 0.443 101 N N -0.983 117.760 118.700 0.072 0.000 2.444 101 N HA -0.074 nan 4.740 nan 0.000 0.271 101 N C -1.486 174.065 175.510 0.069 0.000 1.069 101 N CA -0.438 52.653 53.050 0.068 0.000 0.965 101 N CB 0.457 38.968 38.487 0.040 0.000 1.092 101 N HN -0.235 8.170 8.380 0.041 0.000 0.476 102 A N 3.128 125.987 122.820 0.066 0.000 2.548 102 A HA -0.100 nan 4.320 nan 0.000 0.247 102 A C 0.117 177.727 177.584 0.044 0.000 1.067 102 A CA 0.397 52.462 52.037 0.047 0.000 0.757 102 A CB 0.477 19.497 19.000 0.033 0.000 0.996 102 A HN 0.089 8.436 8.150 0.065 -0.158 0.504 103 I N 4.195 124.795 120.570 0.050 0.000 2.421 103 I HA -0.218 nan 4.170 nan 0.000 0.291 103 I C -0.961 175.188 176.117 0.053 0.000 1.089 103 I CA 0.413 61.745 61.300 0.053 0.000 1.354 103 I CB 0.023 38.066 38.000 0.072 0.000 1.413 103 I HN 0.168 8.406 8.210 0.048 0.000 0.513 104 I N 9.433 130.026 120.570 0.038 0.000 2.337 104 I HA -0.057 nan 4.170 nan 0.000 0.291 104 I C -0.321 175.811 176.117 0.026 0.000 1.046 104 I CA -0.917 60.403 61.300 0.032 0.000 1.324 104 I CB -0.037 37.977 38.000 0.023 0.000 1.409 104 I HN -0.234 7.996 8.210 0.033 0.000 0.494 105 V N 9.935 129.866 119.914 0.028 0.000 2.901 105 V HA -0.148 nan 4.120 nan 0.000 0.307 105 V C 0.232 176.327 176.094 0.002 0.000 1.084 105 V CA 0.857 63.163 62.300 0.011 0.000 1.184 105 V CB 0.092 31.922 31.823 0.011 0.000 0.941 105 V HN 0.569 8.678 8.190 0.038 0.104 0.493 106 E N 5.813 126.005 120.200 -0.013 0.000 2.422 106 E HA 0.016 nan 4.350 nan 0.000 0.260 106 E C 0.008 176.603 176.600 -0.008 0.000 1.108 106 E CA -0.720 55.673 56.400 -0.012 0.000 0.943 106 E CB -0.593 29.094 29.700 -0.022 0.000 0.961 106 E HN 0.216 8.562 8.360 -0.023 0.000 0.443 107 P HA -0.210 nan 4.420 nan 0.000 0.215 107 P C 1.472 178.788 177.300 0.026 0.000 1.157 107 P CA 2.723 65.831 63.100 0.014 0.000 0.863 107 P CB 0.076 31.785 31.700 0.015 0.000 0.787 108 E N -0.805 119.410 120.200 0.026 0.000 2.187 108 E HA -0.243 nan 4.350 nan 0.000 0.199 108 E C 1.441 178.106 176.600 0.108 0.000 1.004 108 E CA 2.705 59.139 56.400 0.057 0.000 0.813 108 E CB -0.489 29.235 29.700 0.040 0.000 0.736 108 E HN 0.739 9.108 8.360 0.014 0.000 0.468 109 K N -4.989 115.411 120.400 -0.000 0.000 2.358 109 K HA 0.179 nan 4.320 nan 0.000 0.200 109 K C -0.542 176.046 176.600 -0.020 0.000 1.030 109 K CA -0.983 55.213 56.287 -0.152 0.000 1.097 109 K CB 0.872 33.118 32.500 -0.424 0.000 0.862 109 K HN -0.523 7.650 8.250 -0.024 0.062 0.534 110 R N -0.461 120.065 120.500 0.044 0.000 2.827 110 R HA -0.222 nan 4.340 nan 0.000 0.269 110 R C 0.020 176.377 176.300 0.094 0.000 1.048 110 R CA 1.348 57.480 56.100 0.053 0.000 1.173 110 R CB 0.766 31.090 30.300 0.040 0.000 1.070 110 R HN -0.268 7.917 8.270 0.050 0.115 0.498 111 G N -1.513 107.331 108.800 0.073 0.000 2.550 111 G HA2 0.286 nan 3.960 nan 0.000 0.293 111 G HA3 0.286 nan 3.960 nan 0.000 0.293 111 G C -2.052 172.854 174.900 0.009 0.000 1.402 111 G CA 0.083 45.224 45.100 0.068 0.000 0.784 111 G HN -0.390 7.935 8.290 0.058 0.000 0.482 112 K N -3.840 116.490 120.400 -0.118 0.000 2.487 112 K HA 0.062 nan 4.320 nan 0.000 0.192 112 K C 0.017 176.479 176.600 -0.230 0.000 1.027 112 K CA 1.025 57.161 56.287 -0.252 0.000 1.054 112 K CB 0.517 32.760 32.500 -0.428 0.000 0.824 112 K HN -0.276 8.102 8.250 -0.136 -0.210 0.510 113 Y N -1.602 118.734 120.300 0.061 0.000 2.387 113 Y HA 0.251 nan 4.550 nan 0.000 0.330 113 Y C -1.452 174.504 175.900 0.094 0.000 1.133 113 Y CA -0.903 57.244 58.100 0.079 0.000 1.152 113 Y CB 2.089 40.587 38.460 0.063 0.000 1.215 113 Y HN -0.512 7.823 8.280 0.183 0.055 0.466 114 V N 2.043 122.149 119.914 0.320 0.000 2.370 114 V HA 0.467 nan 4.120 nan 0.000 0.279 114 V C -1.402 174.861 176.094 0.283 0.000 1.029 114 V CA -0.561 61.901 62.300 0.270 0.000 0.870 114 V CB 0.149 32.141 31.823 0.282 0.000 0.984 114 V HN 0.364 8.657 8.190 0.390 0.131 0.451 115 V N 7.238 127.298 119.914 0.243 0.000 2.459 115 V HA 0.595 nan 4.120 nan 0.000 0.295 115 V C -1.381 174.903 176.094 0.316 0.000 1.029 115 V CA -1.648 60.801 62.300 0.248 0.000 0.874 115 V CB 2.603 34.551 31.823 0.210 0.000 0.985 115 V HN 0.395 8.723 8.190 0.230 0.000 0.438 116 C N 7.367 126.839 119.300 0.288 0.000 2.281 116 C HA 0.923 nan 4.460 nan 0.000 0.325 116 C C -1.393 173.795 174.990 0.330 0.000 1.282 116 C CA -1.338 57.824 59.018 0.241 0.000 1.640 116 C CB -0.399 27.463 27.740 0.203 0.000 2.288 116 C HN 0.994 9.248 8.230 0.230 0.113 0.507 117 F N 1.996 122.060 119.950 0.189 0.000 2.654 117 F HA 0.548 nan 4.527 nan 0.000 0.308 117 F C -3.074 172.667 175.800 -0.098 0.000 1.108 117 F CA -2.258 55.813 58.000 0.118 0.000 0.957 117 F CB 2.842 41.903 39.000 0.102 0.000 1.309 117 F HN 0.808 8.694 8.300 -0.690 0.000 0.446 118 D N 0.892 121.400 120.400 0.180 0.000 2.464 118 D HA 0.571 nan 4.640 nan 0.000 0.243 118 D C -1.013 175.404 176.300 0.196 0.000 1.104 118 D CA -3.964 50.054 54.000 0.031 0.000 0.883 118 D CB 1.620 42.451 40.800 0.052 0.000 1.050 118 D HN -0.159 8.407 8.370 0.327 0.000 0.524 119 P HA -0.025 nan 4.420 nan 0.000 0.221 119 P C -1.631 175.763 177.300 0.157 0.000 1.150 119 P CA 1.310 64.538 63.100 0.215 0.000 0.800 119 P CB 0.584 32.407 31.700 0.205 0.000 0.787 120 L N -3.110 118.183 121.223 0.115 0.000 2.673 120 L HA 0.156 nan 4.340 nan 0.000 0.255 120 L C -2.706 174.205 176.870 0.068 0.000 1.015 120 L CA 0.227 55.130 54.840 0.106 0.000 0.930 120 L CB 2.057 44.151 42.059 0.057 0.000 1.185 120 L HN -0.886 7.512 8.230 0.092 -0.112 0.457 121 D N 6.574 127.025 120.400 0.085 0.000 2.325 121 D HA 0.170 nan 4.640 nan 0.000 0.251 121 D C -0.087 176.237 176.300 0.041 0.000 1.196 121 D CA -0.173 53.856 54.000 0.049 0.000 0.866 121 D CB 0.903 41.718 40.800 0.025 0.000 1.101 121 D HN 0.031 8.475 8.370 0.123 0.000 0.476 122 G N 4.295 113.108 108.800 0.021 0.000 2.134 122 G HA2 -0.350 nan 3.960 nan 0.000 0.209 122 G HA3 -0.350 nan 3.960 nan 0.000 0.209 122 G C 0.814 175.725 174.900 0.019 0.000 0.993 122 G CA 0.403 45.511 45.100 0.013 0.000 0.669 122 G HN 0.423 8.724 8.290 0.018 0.000 0.519 123 S N 1.329 117.041 115.700 0.020 0.000 2.413 123 S HA -0.413 nan 4.470 nan 0.000 0.237 123 S C 1.744 176.349 174.600 0.009 0.000 1.044 123 S CA 3.446 61.654 58.200 0.013 0.000 1.024 123 S CB -0.684 62.521 63.200 0.009 0.000 0.829 123 S HN 0.061 8.384 8.310 0.022 0.000 0.475 124 S N 3.314 119.021 115.700 0.012 0.000 2.348 124 S HA -0.207 nan 4.470 nan 0.000 0.221 124 S C 1.560 176.167 174.600 0.011 0.000 1.033 124 S CA 2.472 60.680 58.200 0.013 0.000 1.010 124 S CB -0.562 62.650 63.200 0.019 0.000 0.891 124 S HN -0.036 8.252 8.310 0.014 0.029 0.442 125 N N 1.808 120.514 118.700 0.010 0.000 2.585 125 N HA -0.176 nan 4.740 nan 0.000 0.188 125 N C 1.524 177.039 175.510 0.008 0.000 1.102 125 N CA 2.111 55.166 53.050 0.007 0.000 0.920 125 N CB -0.286 38.201 38.487 0.000 0.000 0.963 125 N HN -0.034 8.255 8.380 0.010 0.097 0.447 126 I N 0.531 121.106 120.570 0.008 0.000 2.208 126 I HA -0.463 nan 4.170 nan 0.000 0.245 126 I C 1.774 177.893 176.117 0.003 0.000 1.097 126 I CA 3.588 64.890 61.300 0.005 0.000 1.363 126 I CB -0.348 37.650 38.000 -0.004 0.000 1.051 126 I HN -0.730 7.417 8.210 0.008 0.067 0.413 127 D N 0.100 120.502 120.400 0.003 0.000 2.221 127 D HA -0.217 nan 4.640 nan 0.000 0.204 127 D C 0.918 177.221 176.300 0.004 0.000 0.982 127 D CA 3.076 57.077 54.000 0.003 0.000 0.857 127 D CB -0.097 40.706 40.800 0.004 0.000 0.934 127 D HN -0.214 8.144 8.370 0.004 0.014 0.475 128 C N -2.948 116.355 119.300 0.006 0.000 2.974 128 C HA 0.170 nan 4.460 nan 0.000 0.282 128 C C 0.066 175.059 174.990 0.005 0.000 1.292 128 C CA -0.753 58.269 59.018 0.006 0.000 1.710 128 C CB 0.395 28.140 27.740 0.008 0.000 2.036 128 C HN -0.557 7.523 8.230 0.006 0.154 0.629 129 L N -1.994 119.233 121.223 0.006 0.000 3.713 129 L HA -0.507 nan 4.340 nan 0.000 0.499 129 L C -1.097 175.778 176.870 0.008 0.000 1.281 129 L CA 0.653 55.498 54.840 0.008 0.000 0.796 129 L CB -2.452 39.610 42.059 0.006 0.000 1.535 129 L HN -0.272 7.763 8.230 0.005 0.198 0.851 130 V N 0.355 120.274 119.914 0.008 0.000 2.513 130 V HA 0.171 nan 4.120 nan 0.000 0.299 130 V C -0.178 175.922 176.094 0.011 0.000 1.035 130 V CA -1.415 60.886 62.300 0.002 0.000 0.889 130 V CB 2.102 33.921 31.823 -0.007 0.000 0.988 130 V HN -0.694 7.502 8.190 0.009 0.000 0.440 131 S N 6.523 122.226 115.700 0.006 0.000 2.552 131 S HA 0.010 nan 4.470 nan 0.000 0.289 131 S C -0.854 173.751 174.600 0.008 0.000 1.304 131 S CA 1.459 59.670 58.200 0.018 0.000 1.063 131 S CB 0.419 63.616 63.200 -0.005 0.000 0.848 131 S HN 0.227 8.536 8.310 -0.003 0.000 0.499 132 I N -3.402 117.203 120.570 0.059 0.000 3.466 132 I HA 0.884 nan 4.170 nan 0.000 0.311 132 I C -1.709 174.460 176.117 0.087 0.000 1.155 132 I CA -2.045 59.292 61.300 0.061 0.000 0.959 132 I CB 4.112 42.173 38.000 0.102 0.000 1.332 132 I HN -0.548 7.735 8.210 0.122 0.000 0.483 133 G N -2.473 106.378 108.800 0.085 0.000 2.550 133 G HA2 0.407 nan 3.960 nan 0.000 0.293 133 G HA3 0.407 nan 3.960 nan 0.000 0.293 133 G C -2.946 172.025 174.900 0.118 0.000 1.402 133 G CA 0.131 45.203 45.100 -0.047 0.000 0.784 133 G HN -0.270 8.078 8.290 0.097 0.000 0.482 134 T N 2.381 117.000 114.554 0.107 0.000 2.788 134 T HA 0.649 nan 4.350 nan 0.000 0.296 134 T C -0.516 174.318 174.700 0.223 0.000 1.009 134 T CA 0.023 62.260 62.100 0.229 0.000 0.949 134 T CB 0.235 69.282 68.868 0.298 0.000 0.946 134 T HN 0.214 8.410 8.240 -0.075 0.000 0.453 135 I N 6.893 127.582 120.570 0.198 0.000 2.566 135 I HA 0.831 nan 4.170 nan 0.000 0.303 135 I C -1.439 174.863 176.117 0.310 0.000 0.983 135 I CA -0.771 60.614 61.300 0.141 0.000 1.235 135 I CB 2.003 40.051 38.000 0.080 0.000 1.386 135 I HN 0.086 8.411 8.210 0.191 0.000 0.494 136 F N 0.612 120.642 119.950 0.133 0.000 2.619 136 F HA 0.795 nan 4.527 nan 0.000 0.308 136 F C -2.097 173.724 175.800 0.034 0.000 1.097 136 F CA -2.104 55.970 58.000 0.123 0.000 0.953 136 F CB 2.683 41.723 39.000 0.067 0.000 1.287 136 F HN 0.784 8.814 8.300 -0.450 0.000 0.446 137 G N -0.503 108.411 108.800 0.190 0.000 2.495 137 G HA2 0.852 nan 3.960 nan 0.000 0.318 137 G HA3 0.852 nan 3.960 nan 0.000 0.318 137 G C -2.666 172.165 174.900 -0.116 0.000 1.257 137 G CA -1.578 43.472 45.100 -0.083 0.000 0.962 137 G HN 0.908 9.266 8.290 0.287 0.104 0.483 138 I N 1.591 121.977 120.570 -0.307 0.000 2.619 138 I HA 0.774 nan 4.170 nan 0.000 0.292 138 I C -1.843 174.083 176.117 -0.318 0.000 1.100 138 I CA -1.121 60.065 61.300 -0.191 0.000 1.043 138 I CB 4.069 42.011 38.000 -0.096 0.000 1.239 138 I HN 0.172 8.136 8.210 -0.410 0.000 0.420 139 Y N 3.832 124.190 120.300 0.097 0.000 2.621 139 Y HA 0.685 nan 4.550 nan 0.000 0.334 139 Y C -1.449 174.589 175.900 0.230 0.000 1.074 139 Y CA -2.127 56.041 58.100 0.113 0.000 1.149 139 Y CB 3.693 42.196 38.460 0.071 0.000 1.302 139 Y HN 1.086 9.400 8.280 0.232 0.106 0.501 140 R N 0.313 121.028 120.500 0.357 0.000 2.534 140 R HA 0.406 nan 4.340 nan 0.000 0.301 140 R C -1.502 174.837 176.300 0.066 0.000 0.961 140 R CA -1.783 54.415 56.100 0.164 0.000 0.871 140 R CB 2.951 33.309 30.300 0.097 0.000 1.170 140 R HN 0.500 8.976 8.270 0.343 0.000 0.446 141 K N 5.589 125.992 120.400 0.005 0.000 2.419 141 K HA -0.152 nan 4.320 nan 0.000 0.282 141 K C -0.389 176.193 176.600 -0.030 0.000 1.056 141 K CA 0.890 57.168 56.287 -0.016 0.000 1.035 141 K CB 0.344 32.832 32.500 -0.020 0.000 0.921 141 K HN 0.553 8.785 8.250 -0.030 0.000 0.472 142 N N 7.882 126.563 118.700 -0.032 0.000 3.271 142 N HA 0.155 nan 4.740 nan 0.000 0.303 142 N C -1.677 173.817 175.510 -0.028 0.000 1.415 142 N CA -0.403 52.631 53.050 -0.028 0.000 1.159 142 N CB -1.106 37.364 38.487 -0.028 0.000 1.432 142 N HN 0.318 8.673 8.380 -0.042 0.000 0.521 143 S N -1.328 114.357 115.700 -0.026 0.000 2.578 143 S HA 0.037 nan 4.470 nan 0.000 0.272 143 S C -0.543 174.045 174.600 -0.019 0.000 1.145 143 S CA 0.070 58.258 58.200 -0.021 0.000 0.835 143 S CB 1.569 64.756 63.200 -0.022 0.000 1.104 143 S HN -0.563 7.677 8.310 -0.028 0.053 0.458 144 T N 2.174 116.719 114.554 -0.015 0.000 3.287 144 T HA 0.264 nan 4.350 nan 0.000 0.253 144 T C -1.232 173.462 174.700 -0.010 0.000 0.975 144 T CA 0.054 62.147 62.100 -0.013 0.000 0.912 144 T CB -1.127 67.735 68.868 -0.011 0.000 1.071 144 T HN 0.267 8.498 8.240 -0.014 0.000 0.578 145 D N 0.392 120.786 120.400 -0.010 0.000 2.855 145 D HA 0.131 nan 4.640 nan 0.000 0.231 145 D C -1.020 175.277 176.300 -0.005 0.000 1.225 145 D CA -1.105 52.891 54.000 -0.007 0.000 1.074 145 D CB 0.551 41.346 40.800 -0.008 0.000 1.235 145 D HN -0.518 7.781 8.370 -0.012 0.063 0.635 146 E N -1.610 118.588 120.200 -0.003 0.000 2.175 146 E HA 0.485 nan 4.350 nan 0.000 0.278 146 E C -2.110 174.490 176.600 -0.000 0.000 0.969 146 E CA -3.052 53.348 56.400 0.000 0.000 0.796 146 E CB 0.904 30.605 29.700 0.001 0.000 1.104 146 E HN 0.191 8.549 8.360 -0.004 0.000 0.395 147 P HA 0.126 nan 4.420 nan 0.000 0.267 147 P C -1.987 175.317 177.300 0.005 0.000 1.200 147 P CA 0.147 63.250 63.100 0.005 0.000 0.772 147 P CB 0.690 32.397 31.700 0.013 0.000 0.855 148 S N 1.833 117.535 115.700 0.003 0.000 2.588 148 S HA 0.226 nan 4.470 nan 0.000 0.269 148 S C -0.205 174.395 174.600 0.000 0.000 1.157 148 S CA -1.763 56.438 58.200 0.003 0.000 0.824 148 S CB 2.550 65.748 63.200 -0.003 0.000 1.126 148 S HN 0.162 8.711 8.310 0.001 -0.238 0.464 149 E N 0.717 120.918 120.200 0.002 0.000 2.510 149 E HA -0.302 nan 4.350 nan 0.000 0.202 149 E C 0.755 177.340 176.600 -0.024 0.000 1.072 149 E CA 2.196 58.594 56.400 -0.004 0.000 0.883 149 E CB -1.044 28.657 29.700 0.003 0.000 0.818 149 E HN 0.600 8.963 8.360 0.006 0.000 0.548 150 K N -0.129 120.255 120.400 -0.027 0.000 2.116 150 K HA -0.185 nan 4.320 nan 0.000 0.203 150 K C 2.154 178.716 176.600 -0.063 0.000 1.052 150 K CA 1.921 58.182 56.287 -0.042 0.000 0.952 150 K CB -0.293 32.188 32.500 -0.031 0.000 0.729 150 K HN -0.723 7.405 8.250 -0.018 0.111 0.446 151 D N -0.727 119.643 120.400 -0.050 0.000 2.265 151 D HA -0.229 nan 4.640 nan 0.000 0.208 151 D C 0.783 177.022 176.300 -0.101 0.000 0.977 151 D CA 2.885 56.849 54.000 -0.061 0.000 0.871 151 D CB -0.292 40.493 40.800 -0.025 0.000 0.925 151 D HN 0.147 8.401 8.370 -0.031 0.097 0.485 152 A N -2.512 120.260 122.820 -0.080 0.000 1.984 152 A HA 0.030 nan 4.320 nan 0.000 0.214 152 A C 1.187 178.658 177.584 -0.188 0.000 1.173 152 A CA 1.577 53.559 52.037 -0.091 0.000 0.673 152 A CB 0.674 19.670 19.000 -0.006 0.000 0.830 152 A HN -0.362 7.595 8.150 -0.052 0.162 0.453 153 L N -1.674 119.459 121.223 -0.150 0.000 2.933 153 L HA -0.127 nan 4.340 nan 0.000 0.258 153 L C -0.619 176.142 176.870 -0.181 0.000 1.253 153 L CA -0.589 54.166 54.840 -0.141 0.000 1.096 153 L CB -2.109 39.896 42.059 -0.089 0.000 1.432 153 L HN -0.504 7.523 8.230 -0.114 0.135 0.418 154 Q N -0.518 119.078 119.800 -0.339 0.000 2.306 154 Q HA 0.206 nan 4.340 nan 0.000 0.241 154 Q C -2.031 173.850 176.000 -0.199 0.000 0.948 154 Q CA -1.935 53.650 55.803 -0.363 0.000 0.886 154 Q CB 0.215 28.527 28.738 -0.710 0.000 1.227 154 Q HN -0.245 7.631 8.270 -0.480 0.106 0.457 155 P HA 0.146 nan 4.420 nan 0.000 0.281 155 P C -0.020 177.401 177.300 0.203 0.000 1.264 155 P CA -1.132 62.009 63.100 0.069 0.000 0.824 155 P CB 1.591 33.316 31.700 0.041 0.000 1.092 156 G N -0.585 108.329 108.800 0.189 0.000 2.475 156 G HA2 -0.390 nan 3.960 nan 0.000 0.220 156 G HA3 -0.390 nan 3.960 nan 0.000 0.220 156 G C 1.689 176.711 174.900 0.204 0.000 1.125 156 G CA 2.109 47.317 45.100 0.180 0.000 0.755 156 G HN 0.510 8.881 8.290 0.134 0.000 0.565 157 R N 0.443 121.049 120.500 0.177 0.000 2.241 157 R HA -0.211 nan 4.340 nan 0.000 0.224 157 R C 1.153 177.568 176.300 0.191 0.000 1.101 157 R CA 1.712 57.919 56.100 0.177 0.000 0.995 157 R CB -0.134 30.235 30.300 0.115 0.000 0.870 157 R HN -0.263 8.070 8.270 0.140 0.021 0.463 158 N N -2.862 115.965 118.700 0.212 0.000 2.235 158 N HA 0.070 nan 4.740 nan 0.000 0.209 158 N C -0.412 175.300 175.510 0.338 0.000 1.122 158 N CA -0.061 53.124 53.050 0.225 0.000 0.845 158 N CB 0.647 39.215 38.487 0.134 0.000 1.004 158 N HN -0.331 8.021 8.380 0.225 0.163 0.499 159 L N 0.650 121.980 121.223 0.179 0.000 2.367 159 L HA -0.029 nan 4.340 nan 0.000 0.275 159 L C 0.520 177.301 176.870 -0.148 0.000 1.129 159 L CA 0.530 55.227 54.840 -0.239 0.000 0.839 159 L CB 0.630 42.194 42.059 -0.826 0.000 1.133 159 L HN -0.296 7.858 8.230 0.159 0.171 0.453 160 V N -2.185 117.677 119.914 -0.086 0.000 2.725 160 V HA 0.136 nan 4.120 nan 0.000 0.247 160 V C -1.003 175.100 176.094 0.016 0.000 1.058 160 V CA 0.452 62.782 62.300 0.051 0.000 1.080 160 V CB 0.385 32.299 31.823 0.151 0.000 0.713 160 V HN 0.696 8.720 8.190 -0.106 0.103 0.465 161 A N -3.634 119.093 122.820 -0.156 0.000 2.577 161 A HA 0.580 nan 4.320 nan 0.000 0.297 161 A C -3.201 174.268 177.584 -0.193 0.000 1.060 161 A CA -0.014 51.985 52.037 -0.064 0.000 0.697 161 A CB 2.697 21.718 19.000 0.034 0.000 1.281 161 A HN -0.776 7.216 8.150 -0.263 0.000 0.402 162 A N 0.456 123.201 122.820 -0.124 0.000 2.515 162 A HA 1.049 nan 4.320 nan 0.000 0.296 162 A C -2.190 175.242 177.584 -0.253 0.000 1.094 162 A CA -1.860 50.071 52.037 -0.178 0.000 0.718 162 A CB 3.465 22.338 19.000 -0.212 0.000 1.307 162 A HN 0.307 8.504 8.150 0.077 0.000 0.408 163 G N -2.185 106.101 108.800 -0.857 0.000 2.561 163 G HA2 0.909 nan 3.960 nan 0.000 0.310 163 G HA3 0.909 nan 3.960 nan 0.000 0.310 163 G C -3.348 170.770 174.900 -1.303 0.000 1.292 163 G CA 0.597 45.090 45.100 -1.010 0.000 0.811 163 G HN 0.311 7.939 8.290 -1.104 0.000 0.482 164 Y N -6.106 113.718 120.300 -0.794 0.000 2.641 164 Y HA 0.798 nan 4.550 nan 0.000 0.333 164 Y C -3.167 172.649 175.900 -0.142 0.000 1.174 164 Y CA -2.063 55.800 58.100 -0.396 0.000 1.057 164 Y CB 2.316 40.615 38.460 -0.268 0.000 1.322 164 Y HN 0.159 8.013 8.280 -0.710 0.000 0.457 165 A N -0.957 121.952 122.820 0.148 0.000 2.343 165 A HA 0.803 nan 4.320 nan 0.000 0.316 165 A C -2.910 174.504 177.584 -0.284 0.000 1.104 165 A CA -1.961 50.051 52.037 -0.042 0.000 0.768 165 A CB 2.660 21.628 19.000 -0.053 0.000 1.213 165 A HN 0.765 9.005 8.150 0.149 0.000 0.456 166 L N 3.110 124.170 121.223 -0.271 0.000 2.295 166 L HA 0.583 nan 4.340 nan 0.000 0.285 166 L C -1.948 174.664 176.870 -0.430 0.000 1.035 166 L CA -1.684 52.949 54.840 -0.345 0.000 0.806 166 L CB 2.729 44.668 42.059 -0.201 0.000 1.214 166 L HN 0.477 8.620 8.230 -0.145 0.000 0.426 167 Y N 6.021 126.337 120.300 0.027 0.000 2.907 167 Y HA 0.301 nan 4.550 nan 0.000 0.332 167 Y C -0.324 175.579 175.900 0.004 0.000 1.211 167 Y CA -1.545 56.568 58.100 0.022 0.000 1.387 167 Y CB -1.772 36.700 38.460 0.019 0.000 1.396 167 Y HN 0.825 8.944 8.280 -0.268 0.000 0.519 168 G N 0.577 109.412 108.800 0.059 0.000 2.890 168 G HA2 0.410 nan 3.960 nan 0.000 0.189 168 G HA3 0.410 nan 3.960 nan 0.000 0.189 168 G C -0.759 174.166 174.900 0.042 0.000 1.342 168 G CA -1.542 43.581 45.100 0.039 0.000 1.026 168 G HN 0.106 8.416 8.290 0.032 0.000 0.579 169 S N -1.046 114.670 115.700 0.027 0.000 2.528 169 S HA -0.215 nan 4.470 nan 0.000 0.244 169 S C -0.013 174.599 174.600 0.020 0.000 0.982 169 S CA 1.744 59.957 58.200 0.021 0.000 0.953 169 S CB 0.164 63.374 63.200 0.016 0.000 0.754 169 S HN 0.261 8.584 8.310 0.022 0.000 0.529 170 A N 0.380 123.213 122.820 0.022 0.000 2.593 170 A HA 0.253 nan 4.320 nan 0.000 0.290 170 A C -2.224 175.374 177.584 0.025 0.000 1.126 170 A CA -0.302 51.745 52.037 0.016 0.000 0.695 170 A CB 2.624 21.630 19.000 0.011 0.000 1.290 170 A HN -0.755 7.329 8.150 0.023 0.080 0.414 171 T N 1.405 115.972 114.554 0.021 0.000 2.893 171 T HA 0.481 nan 4.350 nan 0.000 0.324 171 T C -1.885 172.864 174.700 0.083 0.000 1.082 171 T CA 0.212 62.344 62.100 0.054 0.000 0.983 171 T CB -0.040 68.889 68.868 0.103 0.000 1.005 171 T HN 0.488 8.724 8.240 -0.007 0.000 0.475 172 M N 8.304 127.943 119.600 0.064 0.000 2.180 172 M HA 0.659 nan 4.480 nan 0.000 0.350 172 M C -2.515 173.858 176.300 0.122 0.000 1.125 172 M CA -1.338 54.025 55.300 0.105 0.000 1.031 172 M CB 2.783 35.367 32.600 -0.025 0.000 1.623 172 M HN 0.063 8.346 8.290 -0.012 0.000 0.451 173 L N 7.000 128.360 121.223 0.228 0.000 2.295 173 L HA 0.774 nan 4.340 nan 0.000 0.285 173 L C -2.346 174.521 176.870 -0.005 0.000 1.035 173 L CA -1.203 53.631 54.840 -0.010 0.000 0.806 173 L CB 2.644 44.485 42.059 -0.363 0.000 1.214 173 L HN 0.626 9.007 8.230 0.430 0.108 0.426 174 V N 6.471 126.206 119.914 -0.298 0.000 2.398 174 V HA 0.598 nan 4.120 nan 0.000 0.286 174 V C -1.968 173.967 176.094 -0.266 0.000 1.026 174 V CA -1.112 60.975 62.300 -0.354 0.000 0.868 174 V CB 1.179 32.482 31.823 -0.866 0.000 0.982 174 V HN 0.742 8.646 8.190 -0.476 0.000 0.443 175 L N 8.266 129.505 121.223 0.027 0.000 2.406 175 L HA 0.826 nan 4.340 nan 0.000 0.272 175 L C -2.683 174.251 176.870 0.107 0.000 0.980 175 L CA -0.877 54.013 54.840 0.084 0.000 0.831 175 L CB 4.307 46.494 42.059 0.214 0.000 1.253 175 L HN 0.656 8.977 8.230 0.151 0.000 0.406 176 A N 7.176 130.045 122.820 0.081 0.000 2.267 176 A HA 0.804 nan 4.320 nan 0.000 0.315 176 A C -1.981 175.747 177.584 0.241 0.000 1.297 176 A CA -1.394 50.721 52.037 0.129 0.000 0.865 176 A CB 1.081 20.150 19.000 0.115 0.000 1.165 176 A HN 0.760 8.934 8.150 0.040 0.000 0.513 177 M N 4.055 123.781 119.600 0.209 0.000 2.823 177 M HA 0.538 nan 4.480 nan 0.000 0.282 177 M C 1.278 177.678 176.300 0.167 0.000 1.177 177 M CA -1.105 54.337 55.300 0.236 0.000 0.871 177 M CB 2.688 35.398 32.600 0.183 0.000 1.595 177 M HN -0.122 8.273 8.290 0.174 0.000 0.524 178 V N 0.619 120.629 119.914 0.161 0.000 2.636 178 V HA -0.467 nan 4.120 nan 0.000 0.258 178 V C 1.262 177.373 176.094 0.029 0.000 1.092 178 V CA 3.393 65.743 62.300 0.084 0.000 1.110 178 V CB -0.312 31.576 31.823 0.107 0.000 0.685 178 V HN 0.810 9.118 8.190 0.197 0.000 0.481 179 N N -2.088 116.640 118.700 0.046 0.000 2.290 179 N HA -0.021 nan 4.740 nan 0.000 0.179 179 N C -0.058 175.465 175.510 0.021 0.000 1.016 179 N CA 1.705 54.775 53.050 0.033 0.000 0.871 179 N CB 0.886 39.403 38.487 0.050 0.000 0.987 179 N HN 0.306 8.690 8.380 0.075 0.042 0.431 180 G N -4.856 103.961 108.800 0.028 0.000 2.345 180 G HA2 -0.079 nan 3.960 nan 0.000 0.285 180 G HA3 -0.079 nan 3.960 nan 0.000 0.285 180 G C -3.171 171.744 174.900 0.025 0.000 1.297 180 G CA -0.279 44.824 45.100 0.005 0.000 0.875 180 G HN -0.722 7.599 8.290 0.052 0.000 0.506 181 V N -0.721 119.189 119.914 -0.006 0.000 2.483 181 V HA 0.508 nan 4.120 nan 0.000 0.295 181 V C -1.206 174.839 176.094 -0.082 0.000 1.035 181 V CA -1.873 60.413 62.300 -0.023 0.000 0.896 181 V CB 1.316 33.114 31.823 -0.042 0.000 0.986 181 V HN 0.152 8.331 8.190 -0.020 0.000 0.447 182 N N 4.803 123.414 118.700 -0.149 0.000 2.346 182 N HA 0.588 nan 4.740 nan 0.000 0.289 182 N C -1.604 173.579 175.510 -0.545 0.000 1.027 182 N CA -0.483 52.302 53.050 -0.440 0.000 0.864 182 N CB 4.237 42.252 38.487 -0.788 0.000 1.370 182 N HN 0.134 8.480 8.380 -0.057 0.000 0.481 183 C N 2.020 121.028 119.300 -0.487 0.000 2.459 183 C HA 0.829 nan 4.460 nan 0.000 0.374 183 C C -0.893 173.825 174.990 -0.453 0.000 1.241 183 C CA 0.291 59.143 59.018 -0.276 0.000 2.352 183 C CB 0.432 28.113 27.740 -0.098 0.000 2.490 183 C HN 0.103 8.079 8.230 -0.423 0.000 0.583 184 F N 0.382 120.311 119.950 -0.035 0.000 2.599 184 F HA 0.755 nan 4.527 nan 0.000 0.311 184 F C -1.950 173.961 175.800 0.184 0.000 1.076 184 F CA -1.434 56.601 58.000 0.058 0.000 0.937 184 F CB 4.425 43.478 39.000 0.088 0.000 1.282 184 F HN 0.919 9.312 8.300 0.308 0.091 0.460 185 M N 0.488 120.303 119.600 0.358 0.000 2.446 185 M HA 0.617 nan 4.480 nan 0.000 0.294 185 M C -2.206 174.067 176.300 -0.045 0.000 1.158 185 M CA -1.249 54.143 55.300 0.153 0.000 0.899 185 M CB 4.662 37.301 32.600 0.065 0.000 1.687 185 M HN 0.835 9.292 8.290 0.334 0.034 0.455 186 L N 5.066 126.116 121.223 -0.289 0.000 2.361 186 L HA 0.172 nan 4.340 nan 0.000 0.278 186 L C -1.565 175.155 176.870 -0.250 0.000 1.113 186 L CA 0.201 54.708 54.840 -0.556 0.000 0.849 186 L CB 0.284 41.928 42.059 -0.691 0.000 1.155 186 L HN 0.623 8.749 8.230 -0.174 0.000 0.452 187 D N 8.557 128.838 120.400 -0.198 0.000 2.428 187 D HA 0.328 nan 4.640 nan 0.000 0.221 187 D C -1.358 174.875 176.300 -0.113 0.000 1.123 187 D CA -3.142 50.797 54.000 -0.103 0.000 0.869 187 D CB 1.735 42.503 40.800 -0.053 0.000 1.032 187 D HN 0.352 8.584 8.370 -0.229 0.000 0.506 188 P HA -0.110 nan 4.420 nan 0.000 0.222 188 P C -0.644 176.617 177.300 -0.065 0.000 1.147 188 P CA 1.255 64.303 63.100 -0.087 0.000 0.790 188 P CB 0.154 31.814 31.700 -0.066 0.000 0.780 189 A N -0.797 121.989 122.820 -0.055 0.000 1.826 189 A HA -0.140 nan 4.320 nan 0.000 0.214 189 A C 1.372 178.926 177.584 -0.049 0.000 1.212 189 A CA 1.828 53.836 52.037 -0.049 0.000 0.605 189 A CB 0.080 19.054 19.000 -0.043 0.000 0.861 189 A HN -0.261 7.932 8.150 -0.054 -0.076 0.447 190 I N -6.677 113.867 120.570 -0.043 0.000 3.564 190 I HA 0.063 nan 4.170 nan 0.000 0.294 190 I C 1.035 177.129 176.117 -0.037 0.000 1.289 190 I CA -0.431 60.849 61.300 -0.033 0.000 1.325 190 I CB 0.141 38.136 38.000 -0.009 0.000 1.039 190 I HN -0.627 7.831 8.210 -0.040 -0.271 0.474 191 G N 0.672 109.434 108.800 -0.064 0.000 2.295 191 G HA2 -0.407 nan 3.960 nan 0.000 0.287 191 G HA3 -0.407 nan 3.960 nan 0.000 0.287 191 G C -1.441 173.411 174.900 -0.080 0.000 1.055 191 G CA 0.766 45.817 45.100 -0.082 0.000 0.922 191 G HN 0.204 8.387 8.290 -0.072 0.064 0.503 192 E N -1.958 118.186 120.200 -0.093 0.000 2.317 192 E HA 0.375 nan 4.350 nan 0.000 0.270 192 E C -1.471 175.075 176.600 -0.090 0.000 0.885 192 E CA -2.257 54.130 56.400 -0.021 0.000 0.760 192 E CB 4.498 34.223 29.700 0.042 0.000 1.227 192 E HN -0.856 7.439 8.360 -0.109 0.000 0.434 193 F N 1.256 121.205 119.950 -0.003 0.000 2.472 193 F HA 0.250 nan 4.527 nan 0.000 0.364 193 F C -0.291 175.563 175.800 0.089 0.000 1.090 193 F CA 1.003 59.014 58.000 0.018 0.000 1.188 193 F CB 0.449 39.395 39.000 -0.090 0.000 1.105 193 F HN 0.475 8.973 8.300 0.331 0.000 0.536 194 I N 3.561 124.275 120.570 0.240 0.000 2.562 194 I HA 0.558 nan 4.170 nan 0.000 0.301 194 I C -1.303 174.954 176.117 0.233 0.000 1.003 194 I CA -3.060 58.356 61.300 0.193 0.000 1.127 194 I CB 2.012 40.065 38.000 0.089 0.000 1.304 194 I HN 0.984 9.258 8.210 0.200 0.056 0.446 195 L N 6.872 128.185 121.223 0.150 0.000 2.410 195 L HA 0.051 nan 4.340 nan 0.000 0.273 195 L C -0.901 175.891 176.870 -0.130 0.000 1.144 195 L CA 0.926 55.708 54.840 -0.097 0.000 0.863 195 L CB 0.064 42.015 42.059 -0.179 0.000 1.140 195 L HN -0.131 8.187 8.230 0.147 0.000 0.463 196 V N 0.892 120.683 119.914 -0.205 0.000 3.451 196 V HA 0.425 nan 4.120 nan 0.000 0.288 196 V C -0.578 175.428 176.094 -0.146 0.000 1.502 196 V CA -0.795 61.434 62.300 -0.118 0.000 1.026 196 V CB 1.337 33.131 31.823 -0.048 0.000 0.840 196 V HN 0.006 8.001 8.190 -0.325 0.000 0.437 197 D N 0.728 120.985 120.400 -0.237 0.000 2.891 197 D HA 0.209 nan 4.640 nan 0.000 0.224 197 D C -1.833 174.319 176.300 -0.246 0.000 1.321 197 D CA 0.282 54.172 54.000 -0.182 0.000 0.929 197 D CB 3.262 43.981 40.800 -0.135 0.000 1.551 197 D HN -0.618 7.528 8.370 -0.373 0.000 0.574 198 R N 1.949 122.353 120.500 -0.161 0.000 2.540 198 R HA 0.155 nan 4.340 nan 0.000 0.287 198 R C -0.921 175.337 176.300 -0.070 0.000 0.980 198 R CA -0.711 55.313 56.100 -0.127 0.000 0.966 198 R CB 1.558 31.837 30.300 -0.035 0.000 1.106 198 R HN 0.235 8.438 8.270 -0.111 0.000 0.480 199 N N -0.159 118.519 118.700 -0.036 0.000 2.666 199 N HA -0.381 nan 4.740 nan 0.000 0.274 199 N C 0.356 175.846 175.510 -0.032 0.000 1.043 199 N CA 0.625 53.669 53.050 -0.011 0.000 0.782 199 N CB -0.344 38.152 38.487 0.016 0.000 0.912 199 N HN 0.285 8.827 8.380 -0.030 -0.180 0.556 200 V N 1.220 121.104 119.914 -0.050 0.000 2.715 200 V HA -0.085 nan 4.120 nan 0.000 0.299 200 V C -0.692 175.380 176.094 -0.038 0.000 1.054 200 V CA 1.150 63.421 62.300 -0.050 0.000 1.077 200 V CB 0.582 32.370 31.823 -0.059 0.000 0.972 200 V HN 0.103 8.257 8.190 -0.060 0.000 0.484 201 K N 2.876 123.254 120.400 -0.036 0.000 2.507 201 K HA 0.384 nan 4.320 nan 0.000 0.251 201 K C -0.683 175.897 176.600 -0.033 0.000 0.943 201 K CA -1.489 54.779 56.287 -0.031 0.000 0.794 201 K CB 2.481 34.964 32.500 -0.028 0.000 1.188 201 K HN -0.180 8.047 8.250 -0.038 0.000 0.428 202 I N 4.810 125.363 120.570 -0.027 0.000 2.993 202 I HA -0.122 nan 4.170 nan 0.000 0.286 202 I C -0.565 175.532 176.117 -0.034 0.000 1.215 202 I CA 0.144 61.428 61.300 -0.026 0.000 1.393 202 I CB 1.160 39.156 38.000 -0.006 0.000 1.371 202 I HN 0.436 8.633 8.210 -0.022 0.000 0.602 203 K N 5.533 125.904 120.400 -0.049 0.000 2.355 203 K HA -0.050 nan 4.320 nan 0.000 0.270 203 K C -0.083 176.499 176.600 -0.030 0.000 1.003 203 K CA 0.656 56.906 56.287 -0.062 0.000 0.957 203 K CB 0.379 32.812 32.500 -0.111 0.000 0.939 203 K HN 0.344 8.563 8.250 -0.052 0.000 0.482 204 K N 0.086 120.470 120.400 -0.026 0.000 2.062 204 K HA -0.157 nan 4.320 nan 0.000 0.205 204 K C 0.264 176.872 176.600 0.014 0.000 1.051 204 K CA 2.465 58.749 56.287 -0.005 0.000 0.941 204 K CB 0.605 33.100 32.500 -0.007 0.000 0.719 204 K HN 0.139 8.367 8.250 -0.037 0.000 0.440 205 K N -3.314 117.089 120.400 0.004 0.000 2.385 205 K HA 0.287 nan 4.320 nan 0.000 0.248 205 K C -1.148 175.450 176.600 -0.004 0.000 0.955 205 K CA -1.568 54.739 56.287 0.033 0.000 0.816 205 K CB 2.873 35.391 32.500 0.030 0.000 1.250 205 K HN -0.688 7.549 8.250 -0.023 0.000 0.434 206 G N -0.344 108.472 108.800 0.026 0.000 3.209 206 G HA2 0.522 nan 3.960 nan 0.000 0.236 206 G HA3 0.522 nan 3.960 nan 0.000 0.236 206 G C -1.315 173.397 174.900 -0.313 0.000 1.329 206 G CA -0.936 44.127 45.100 -0.062 0.000 1.015 206 G HN -0.343 8.153 8.290 0.113 -0.138 0.571 207 S N -3.023 112.425 115.700 -0.420 0.000 3.051 207 S HA 0.140 nan 4.470 nan 0.000 0.250 207 S C -0.949 173.386 174.600 -0.442 0.000 0.906 207 S CA -0.046 57.598 58.200 -0.927 0.000 1.234 207 S CB 1.411 64.361 63.200 -0.418 0.000 1.175 207 S HN 0.317 8.541 8.310 -0.144 0.000 0.635 208 I N 1.878 122.459 120.570 0.019 0.000 2.499 208 I HA 0.617 nan 4.170 nan 0.000 0.288 208 I C -2.381 174.038 176.117 0.504 0.000 1.048 208 I CA -0.703 60.759 61.300 0.269 0.000 1.062 208 I CB 3.974 42.087 38.000 0.188 0.000 1.238 208 I HN -0.757 7.483 8.210 0.051 0.000 0.426 209 Y N 5.089 125.609 120.300 0.365 0.000 2.352 209 Y HA 0.764 nan 4.550 nan 0.000 0.339 209 Y C -2.418 173.629 175.900 0.245 0.000 0.992 209 Y CA -3.331 54.952 58.100 0.305 0.000 1.100 209 Y CB 1.879 40.481 38.460 0.237 0.000 1.192 209 Y HN 0.047 8.508 8.280 0.302 0.000 0.458 210 S N 3.276 119.146 115.700 0.284 0.000 2.498 210 S HA 0.755 nan 4.470 nan 0.000 0.317 210 S C -2.153 172.589 174.600 0.236 0.000 1.090 210 S CA -1.834 56.550 58.200 0.308 0.000 1.089 210 S CB 1.457 65.007 63.200 0.583 0.000 0.997 210 S HN 0.669 9.206 8.310 0.378 0.000 0.470 211 I N 4.194 124.707 120.570 -0.095 0.000 2.800 211 I HA 0.103 nan 4.170 nan 0.000 0.294 211 I C -2.644 172.943 176.117 -0.882 0.000 1.538 211 I CA -0.474 60.600 61.300 -0.376 0.000 1.010 211 I CB 4.297 42.225 38.000 -0.121 0.000 1.381 211 I HN -0.197 7.891 8.210 -0.203 0.000 0.462 212 N N 6.638 124.846 118.700 -0.820 0.000 2.605 212 N HA 0.006 nan 4.740 nan 0.000 0.258 212 N C 0.560 175.941 175.510 -0.216 0.000 1.156 212 N CA -0.736 51.930 53.050 -0.640 0.000 1.008 212 N CB -0.890 37.422 38.487 -0.291 0.000 1.354 212 N HN 0.362 8.513 8.380 -0.382 0.000 0.509 213 E N 5.315 125.440 120.200 -0.125 0.000 2.520 213 E HA -0.215 nan 4.350 nan 0.000 0.201 213 E C 1.747 178.260 176.600 -0.145 0.000 1.122 213 E CA 1.205 57.611 56.400 0.010 0.000 0.896 213 E CB -0.654 29.093 29.700 0.079 0.000 0.891 213 E HN -0.160 8.079 8.360 -0.201 0.000 0.533 214 G N 0.656 109.288 108.800 -0.280 0.000 2.421 214 G HA2 -0.175 nan 3.960 nan 0.000 0.217 214 G HA3 -0.175 nan 3.960 nan 0.000 0.217 214 G C 0.829 175.582 174.900 -0.244 0.000 1.143 214 G CA 1.465 46.404 45.100 -0.269 0.000 0.784 214 G HN -0.081 8.173 8.290 -0.365 -0.183 0.541 215 Y N -0.114 120.010 120.300 -0.293 0.000 2.519 215 Y HA -0.079 nan 4.550 nan 0.000 0.311 215 Y C 0.523 175.730 175.900 -1.155 0.000 1.207 215 Y CA -2.735 55.029 58.100 -0.559 0.000 1.289 215 Y CB -2.461 35.730 38.460 -0.447 0.000 1.059 215 Y HN -0.431 7.500 8.280 -0.566 0.009 0.507 216 A N 0.438 122.813 122.820 -0.742 0.000 1.923 216 A HA -0.497 nan 4.320 nan 0.000 0.222 216 A C 1.960 179.288 177.584 -0.426 0.000 1.258 216 A CA 3.144 54.827 52.037 -0.589 0.000 0.670 216 A CB -0.819 18.074 19.000 -0.178 0.000 0.834 216 A HN -0.394 7.295 8.150 -0.428 0.203 0.470 217 K N -0.918 119.315 120.400 -0.279 0.000 1.991 217 K HA -0.258 nan 4.320 nan 0.000 0.212 217 K C 1.908 178.426 176.600 -0.137 0.000 1.049 217 K CA 2.607 58.804 56.287 -0.151 0.000 0.932 217 K CB -0.015 32.423 32.500 -0.103 0.000 0.717 217 K HN 0.155 8.240 8.250 -0.254 0.013 0.441 218 E N -3.344 116.745 120.200 -0.184 0.000 2.516 218 E HA -0.123 nan 4.350 nan 0.000 0.199 218 E C -0.331 176.292 176.600 0.038 0.000 1.069 218 E CA 0.295 56.640 56.400 -0.091 0.000 0.876 218 E CB -0.039 29.597 29.700 -0.106 0.000 0.843 218 E HN -0.431 7.774 8.360 -0.260 0.000 0.530 219 F N -0.701 119.230 119.950 -0.032 0.000 2.484 219 F HA -0.083 nan 4.527 nan 0.000 0.360 219 F C 0.971 176.727 175.800 -0.074 0.000 1.101 219 F CA -1.606 56.364 58.000 -0.050 0.000 1.251 219 F CB 0.456 39.436 39.000 -0.034 0.000 1.132 219 F HN -0.782 7.408 8.300 -0.062 0.073 0.570 220 D N 3.260 123.719 120.400 0.098 0.000 2.399 220 D HA 0.116 nan 4.640 nan 0.000 0.241 220 D C -0.658 175.559 176.300 -0.139 0.000 1.133 220 D CA -1.241 52.731 54.000 -0.046 0.000 0.890 220 D CB 0.066 40.820 40.800 -0.077 0.000 1.201 220 D HN 0.360 8.799 8.370 0.114 0.000 0.432 221 P HA -0.178 nan 4.420 nan 0.000 0.220 221 P C 0.401 177.487 177.300 -0.356 0.000 1.148 221 P CA 1.996 64.917 63.100 -0.298 0.000 0.803 221 P CB 0.004 31.454 31.700 -0.417 0.000 0.782 222 A N -0.975 121.571 122.820 -0.457 0.000 1.877 222 A HA -0.257 nan 4.320 nan 0.000 0.216 222 A C 2.299 179.778 177.584 -0.175 0.000 1.186 222 A CA 3.117 54.947 52.037 -0.345 0.000 0.620 222 A CB -0.935 17.390 19.000 -1.125 0.000 0.822 222 A HN -0.333 7.552 8.150 -0.517 -0.045 0.443 223 I N -2.401 118.048 120.570 -0.201 0.000 2.113 223 I HA -0.497 nan 4.170 nan 0.000 0.238 223 I C 2.121 178.212 176.117 -0.044 0.000 1.070 223 I CA 2.599 63.831 61.300 -0.113 0.000 1.332 223 I CB -1.373 36.460 38.000 -0.277 0.000 1.044 223 I HN -0.355 7.879 8.210 -0.297 -0.202 0.402 224 T N 1.868 116.406 114.554 -0.027 0.000 2.685 224 T HA -0.418 nan 4.350 nan 0.000 0.268 224 T C 1.968 176.683 174.700 0.025 0.000 1.034 224 T CA 4.943 67.069 62.100 0.043 0.000 1.149 224 T CB -0.742 68.158 68.868 0.053 0.000 0.860 224 T HN -0.400 7.813 8.240 -0.045 0.000 0.449 225 E N 0.705 120.916 120.200 0.018 0.000 2.106 225 E HA -0.345 nan 4.350 nan 0.000 0.192 225 E C 1.623 178.237 176.600 0.024 0.000 0.984 225 E CA 3.150 59.569 56.400 0.032 0.000 0.806 225 E CB -0.038 29.713 29.700 0.085 0.000 0.750 225 E HN -0.169 8.187 8.360 -0.006 0.000 0.458 226 Y N 0.435 120.689 120.300 -0.077 0.000 2.145 226 Y HA -0.364 nan 4.550 nan 0.000 0.286 226 Y C 1.972 177.738 175.900 -0.224 0.000 1.145 226 Y CA 3.428 61.450 58.100 -0.130 0.000 1.148 226 Y CB -0.029 38.366 38.460 -0.107 0.000 0.981 226 Y HN -0.750 7.541 8.280 0.158 0.084 0.507 227 I N -1.966 118.534 120.570 -0.117 0.000 2.208 227 I HA -0.644 nan 4.170 nan 0.000 0.245 227 I C 2.151 178.117 176.117 -0.251 0.000 1.097 227 I CA 3.893 65.008 61.300 -0.309 0.000 1.363 227 I CB -0.337 37.608 38.000 -0.092 0.000 1.051 227 I HN -0.117 8.108 8.210 0.025 0.000 0.413 228 Q N -1.555 118.208 119.800 -0.061 0.000 2.167 228 Q HA -0.282 nan 4.340 nan 0.000 0.202 228 Q C 2.814 178.826 176.000 0.019 0.000 0.970 228 Q CA 3.034 58.904 55.803 0.111 0.000 0.855 228 Q CB -0.642 28.146 28.738 0.082 0.000 0.911 228 Q HN -0.310 7.938 8.270 -0.036 0.000 0.438 229 R N -1.504 118.890 120.500 -0.177 0.000 2.189 229 R HA -0.216 nan 4.340 nan 0.000 0.218 229 R C 1.696 177.749 176.300 -0.412 0.000 1.074 229 R CA 2.776 58.726 56.100 -0.250 0.000 0.991 229 R CB -0.201 29.917 30.300 -0.303 0.000 0.883 229 R HN -0.178 7.871 8.270 -0.205 0.098 0.457 230 K N -2.701 117.331 120.400 -0.614 0.000 2.128 230 K HA 0.071 nan 4.320 nan 0.000 0.202 230 K C 1.491 177.856 176.600 -0.392 0.000 1.050 230 K CA 1.534 57.374 56.287 -0.745 0.000 0.966 230 K CB 0.334 32.169 32.500 -1.108 0.000 0.759 230 K HN -0.440 7.295 8.250 -0.623 0.142 0.454 231 K N -0.775 119.400 120.400 -0.374 0.000 2.062 231 K HA -0.166 nan 4.320 nan 0.000 0.205 231 K C 1.185 177.394 176.600 -0.650 0.000 1.051 231 K CA 2.947 58.960 56.287 -0.456 0.000 0.941 231 K CB 0.657 32.789 32.500 -0.613 0.000 0.719 231 K HN -0.378 7.639 8.250 -0.389 0.000 0.440 232 F N -0.400 119.503 119.950 -0.079 0.000 2.363 232 F HA 0.329 nan 4.527 nan 0.000 0.366 232 F C -2.064 173.692 175.800 -0.075 0.000 1.083 232 F CA -3.337 54.632 58.000 -0.052 0.000 1.176 232 F CB 0.035 39.007 39.000 -0.047 0.000 1.432 232 F HN -0.296 7.862 8.300 -0.059 0.106 0.482 233 P HA 0.105 nan 4.420 nan 0.000 0.266 233 P C -1.553 175.768 177.300 0.034 0.000 1.215 233 P CA -1.706 61.392 63.100 -0.002 0.000 0.763 233 P CB 0.013 31.716 31.700 0.005 0.000 0.806 234 P HA -0.156 nan 4.420 nan 0.000 0.214 234 P C -0.100 177.208 177.300 0.014 0.000 1.162 234 P CA 1.633 64.743 63.100 0.016 0.000 0.879 234 P CB 0.007 31.706 31.700 -0.002 0.000 0.786 235 D N -1.032 119.373 120.400 0.008 0.000 2.982 235 D HA -0.120 nan 4.640 nan 0.000 0.238 235 D C -0.871 175.441 176.300 0.019 0.000 1.168 235 D CA -1.071 52.937 54.000 0.012 0.000 0.947 235 D CB -2.228 38.577 40.800 0.009 0.000 1.147 235 D HN 0.023 8.393 8.370 -0.001 0.000 0.450 236 N N 0.837 119.551 118.700 0.023 0.000 2.953 236 N HA -0.498 nan 4.740 nan 0.000 0.293 236 N C -0.921 174.606 175.510 0.028 0.000 1.029 236 N CA 1.159 54.225 53.050 0.027 0.000 0.860 236 N CB -0.587 37.914 38.487 0.024 0.000 0.940 236 N HN 0.179 8.470 8.380 0.023 0.103 0.610 237 S N 0.606 116.326 115.700 0.035 0.000 2.618 237 S HA 0.341 nan 4.470 nan 0.000 0.284 237 S C -1.275 173.351 174.600 0.043 0.000 1.102 237 S CA -0.541 57.684 58.200 0.041 0.000 0.984 237 S CB 1.367 64.603 63.200 0.060 0.000 1.280 237 S HN -0.546 7.785 8.310 0.036 0.000 0.525 238 A N 0.053 122.905 122.820 0.053 0.000 2.312 238 A HA 0.355 nan 4.320 nan 0.000 0.328 238 A C -2.376 175.262 177.584 0.089 0.000 1.158 238 A CA -1.941 50.125 52.037 0.049 0.000 0.821 238 A CB -0.397 18.624 19.000 0.035 0.000 1.170 238 A HN 0.129 8.315 8.150 0.060 0.000 0.490 239 P HA -0.107 nan 4.420 nan 0.000 0.265 239 P C -1.507 175.927 177.300 0.222 0.000 1.193 239 P CA -0.231 62.921 63.100 0.088 0.000 0.765 239 P CB 0.380 32.060 31.700 -0.033 0.000 0.823 240 Y N 3.739 124.065 120.300 0.042 0.000 2.683 240 Y HA -0.201 nan 4.550 nan 0.000 0.340 240 Y C 1.007 177.000 175.900 0.155 0.000 1.245 240 Y CA 1.352 59.535 58.100 0.138 0.000 1.485 240 Y CB 0.555 39.162 38.460 0.245 0.000 1.328 240 Y HN -0.179 8.344 8.280 0.406 0.000 0.603 241 G N 0.730 109.660 108.800 0.217 0.000 2.353 241 G HA2 0.063 nan 3.960 nan 0.000 0.284 241 G HA3 0.063 nan 3.960 nan 0.000 0.284 241 G C -2.378 172.509 174.900 -0.021 0.000 1.172 241 G CA -0.653 44.494 45.100 0.078 0.000 0.854 241 G HN 0.655 8.939 8.290 0.154 0.099 0.485 242 A N 4.118 126.847 122.820 -0.151 0.000 2.354 242 A HA 0.450 nan 4.320 nan 0.000 0.269 242 A C -0.635 176.839 177.584 -0.183 0.000 1.109 242 A CA 0.215 52.005 52.037 -0.411 0.000 0.800 242 A CB 0.604 19.401 19.000 -0.339 0.000 1.045 242 A HN 0.235 8.345 8.150 -0.067 0.000 0.489 243 R N 2.288 122.703 120.500 -0.141 0.000 2.795 243 R HA 0.397 nan 4.340 nan 0.000 0.268 243 R C -2.351 174.048 176.300 0.164 0.000 1.041 243 R CA -1.974 54.130 56.100 0.007 0.000 0.927 243 R CB 3.940 34.252 30.300 0.020 0.000 1.235 243 R HN -0.269 7.862 8.270 -0.232 0.000 0.463 244 Y N -2.805 117.504 120.300 0.015 0.000 1.881 244 Y HA -0.152 nan 4.550 nan 0.000 0.309 244 Y C -1.226 174.704 175.900 0.049 0.000 1.164 244 Y CA -0.274 57.872 58.100 0.076 0.000 1.811 244 Y CB -0.158 38.354 38.460 0.087 0.000 1.252 244 Y HN -0.178 8.183 8.280 0.135 0.000 0.376 245 V N 4.869 124.736 119.914 -0.078 0.000 2.548 245 V HA -0.077 nan 4.120 nan 0.000 0.249 245 V C 0.292 176.260 176.094 -0.211 0.000 1.055 245 V CA 2.158 64.393 62.300 -0.108 0.000 1.065 245 V CB 0.184 31.941 31.823 -0.109 0.000 0.681 245 V HN 0.639 9.076 8.190 -0.061 -0.283 0.462 246 G N -0.590 107.887 108.800 -0.539 0.000 2.204 246 G HA2 -0.367 nan 3.960 nan 0.000 0.244 246 G HA3 -0.367 nan 3.960 nan 0.000 0.244 246 G C -1.654 173.088 174.900 -0.262 0.000 1.062 246 G CA 0.027 44.810 45.100 -0.528 0.000 0.798 246 G HN -0.270 7.959 8.290 -0.707 -0.362 0.496 247 S N -1.704 113.832 115.700 -0.273 0.000 2.614 247 S HA 0.329 nan 4.470 nan 0.000 0.275 247 S C -0.210 174.240 174.600 -0.250 0.000 1.161 247 S CA -1.990 56.101 58.200 -0.182 0.000 0.969 247 S CB 2.104 65.224 63.200 -0.133 0.000 1.059 247 S HN -0.755 7.561 8.310 -0.361 -0.222 0.482 248 M N 7.737 127.206 119.600 -0.218 0.000 2.086 248 M HA -0.268 nan 4.480 nan 0.000 0.261 248 M C 0.918 176.997 176.300 -0.369 0.000 1.067 248 M CA 4.178 59.303 55.300 -0.291 0.000 1.116 248 M CB 0.164 32.665 32.600 -0.165 0.000 1.348 248 M HN 0.484 8.768 8.290 -0.156 -0.088 0.407 249 V N -2.483 117.245 119.914 -0.310 0.000 2.287 249 V HA -0.505 nan 4.120 nan 0.000 0.248 249 V C 1.501 177.392 176.094 -0.338 0.000 1.053 249 V CA 4.093 66.145 62.300 -0.413 0.000 1.027 249 V CB -1.650 29.977 31.823 -0.327 0.000 0.646 249 V HN -0.438 7.809 8.190 -0.230 -0.196 0.447 250 A N -1.425 121.257 122.820 -0.229 0.000 1.883 250 A HA -0.419 nan 4.320 nan 0.000 0.217 250 A C 1.780 179.265 177.584 -0.166 0.000 1.186 250 A CA 3.431 55.380 52.037 -0.146 0.000 0.624 250 A CB -0.782 18.144 19.000 -0.124 0.000 0.822 250 A HN -0.524 7.497 8.150 -0.214 0.000 0.444 251 D N -1.812 118.407 120.400 -0.300 0.000 2.178 251 D HA -0.186 nan 4.640 nan 0.000 0.202 251 D C 2.662 178.734 176.300 -0.380 0.000 0.974 251 D CA 3.230 57.017 54.000 -0.355 0.000 0.841 251 D CB -0.186 40.252 40.800 -0.604 0.000 0.953 251 D HN -0.399 7.757 8.370 -0.358 0.000 0.478 252 V N 0.711 120.362 119.914 -0.439 0.000 2.270 252 V HA -0.400 nan 4.120 nan 0.000 0.245 252 V C 1.669 177.720 176.094 -0.072 0.000 1.043 252 V CA 4.947 67.086 62.300 -0.268 0.000 1.014 252 V CB -0.498 31.152 31.823 -0.288 0.000 0.645 252 V HN 0.396 8.282 8.190 -0.506 0.000 0.447 253 H N 0.097 119.086 119.070 -0.135 0.000 2.352 253 H HA -0.368 nan 4.556 nan 0.000 0.299 253 H C 1.880 177.224 175.328 0.027 0.000 1.097 253 H CA 3.968 60.031 56.048 0.026 0.000 1.311 253 H CB 0.082 29.872 29.762 0.046 0.000 1.377 253 H HN -0.108 8.133 8.280 -0.065 0.000 0.504 254 R N -2.103 118.376 120.500 -0.036 0.000 2.120 254 R HA -0.343 nan 4.340 nan 0.000 0.234 254 R C 2.304 178.608 176.300 0.006 0.000 1.123 254 R CA 3.726 59.805 56.100 -0.036 0.000 0.975 254 R CB -0.161 30.129 30.300 -0.016 0.000 0.866 254 R HN -0.124 8.152 8.270 0.010 0.000 0.446 255 T N 2.736 117.296 114.554 0.010 0.000 2.812 255 T HA -0.189 nan 4.350 nan 0.000 0.264 255 T C 2.198 176.916 174.700 0.030 0.000 1.042 255 T CA 4.536 66.675 62.100 0.065 0.000 1.140 255 T CB -0.481 68.437 68.868 0.083 0.000 0.870 255 T HN -0.285 7.849 8.240 -0.023 0.091 0.445 256 L N 0.732 121.943 121.223 -0.020 0.000 2.046 256 L HA -0.266 nan 4.340 nan 0.000 0.208 256 L C 1.332 178.162 176.870 -0.066 0.000 1.077 256 L CA 3.148 57.971 54.840 -0.029 0.000 0.747 256 L CB -0.133 41.918 42.059 -0.013 0.000 0.896 256 L HN 0.034 8.044 8.230 -0.040 0.196 0.432 257 V N -5.687 114.150 119.914 -0.129 0.000 2.426 257 V HA -0.098 nan 4.120 nan 0.000 0.242 257 V C 1.341 177.440 176.094 0.008 0.000 1.036 257 V CA 2.568 64.816 62.300 -0.086 0.000 1.044 257 V CB -0.395 31.337 31.823 -0.152 0.000 0.688 257 V HN -0.485 7.576 8.190 -0.193 0.013 0.462 258 Y N 1.574 121.826 120.300 -0.079 0.000 2.490 258 Y HA -0.017 nan 4.550 nan 0.000 0.281 258 Y C 0.234 176.116 175.900 -0.030 0.000 1.174 258 Y CA 0.521 58.592 58.100 -0.049 0.000 1.295 258 Y CB 1.081 39.516 38.460 -0.042 0.000 1.062 258 Y HN -0.548 7.814 8.280 0.136 0.000 0.522 259 G N -2.031 106.782 108.800 0.023 0.000 2.642 259 G HA2 -0.415 nan 3.960 nan 0.000 0.231 259 G HA3 -0.415 nan 3.960 nan 0.000 0.231 259 G C -1.581 173.392 174.900 0.120 0.000 1.338 259 G CA -0.233 44.880 45.100 0.022 0.000 0.883 259 G HN -0.488 7.751 8.290 0.036 0.073 0.570 260 G N -1.932 106.949 108.800 0.136 0.000 2.612 260 G HA2 -0.276 nan 3.960 nan 0.000 0.686 260 G HA3 -0.276 nan 3.960 nan 0.000 0.686 260 G C -2.546 172.505 174.900 0.252 0.000 1.274 260 G CA -0.637 44.596 45.100 0.223 0.000 0.849 260 G HN -0.502 7.848 8.290 0.101 0.000 0.595 261 I N -0.277 120.492 120.570 0.331 0.000 2.465 261 I HA 0.960 nan 4.170 nan 0.000 0.291 261 I C -2.635 173.697 176.117 0.358 0.000 1.014 261 I CA -2.989 58.495 61.300 0.306 0.000 1.093 261 I CB 3.200 41.391 38.000 0.317 0.000 1.267 261 I HN 0.251 8.694 8.210 0.388 0.000 0.431 262 F N 9.816 129.858 119.950 0.154 0.000 2.482 262 F HA 0.824 nan 4.527 nan 0.000 0.331 262 F C -2.569 173.313 175.800 0.136 0.000 1.115 262 F CA -2.307 55.794 58.000 0.168 0.000 0.955 262 F CB 3.745 42.833 39.000 0.146 0.000 1.136 262 F HN 0.543 9.042 8.300 0.332 0.000 0.452 263 M N 7.961 127.115 119.600 -0.744 0.000 2.151 263 M HA 0.317 nan 4.480 nan 0.000 0.290 263 M C -2.472 173.483 176.300 -0.576 0.000 0.965 263 M CA -0.498 54.486 55.300 -0.527 0.000 0.930 263 M CB 3.007 35.410 32.600 -0.329 0.000 1.560 263 M HN 0.630 8.429 8.290 -0.818 0.000 0.438 264 Y N 5.667 125.701 120.300 -0.443 0.000 2.805 264 Y HA 0.452 nan 4.550 nan 0.000 0.339 264 Y C -3.110 172.734 175.900 -0.093 0.000 1.012 264 Y CA -2.953 55.045 58.100 -0.169 0.000 1.262 264 Y CB 2.504 40.964 38.460 0.000 0.000 1.100 264 Y HN 0.474 8.640 8.280 -0.189 0.000 0.559 265 P HA 0.144 nan 4.420 nan 0.000 0.279 265 P C -2.094 175.129 177.300 -0.128 0.000 1.282 265 P CA -1.141 61.862 63.100 -0.161 0.000 0.788 265 P CB 1.217 32.800 31.700 -0.195 0.000 1.139 266 A N -2.178 120.631 122.820 -0.018 0.000 2.286 266 A HA 0.224 nan 4.320 nan 0.000 0.286 266 A C -1.182 176.413 177.584 0.019 0.000 1.097 266 A CA -0.724 51.322 52.037 0.015 0.000 0.821 266 A CB 1.542 20.569 19.000 0.044 0.000 1.076 266 A HN 0.209 8.364 8.150 0.009 0.000 0.490 267 N N 0.206 118.909 118.700 0.006 0.000 3.369 267 N HA 0.182 nan 4.740 nan 0.000 0.362 267 N C -0.209 175.293 175.510 -0.013 0.000 1.523 267 N CA -0.900 52.159 53.050 0.015 0.000 0.684 267 N CB 1.140 39.598 38.487 -0.048 0.000 1.796 267 N HN -0.280 8.096 8.380 -0.008 0.000 0.641 268 K N -1.458 118.922 120.400 -0.032 0.000 2.242 268 K HA 0.023 nan 4.320 nan 0.000 0.200 268 K C 0.869 177.449 176.600 -0.034 0.000 1.050 268 K CA 0.966 57.238 56.287 -0.024 0.000 0.981 268 K CB 0.119 32.606 32.500 -0.021 0.000 0.795 268 K HN 0.150 8.375 8.250 -0.042 0.000 0.477 269 K N -2.214 118.144 120.400 -0.070 0.000 2.103 269 K HA -0.183 nan 4.320 nan 0.000 0.207 269 K C 0.594 177.170 176.600 -0.040 0.000 1.048 269 K CA 1.619 57.864 56.287 -0.070 0.000 0.930 269 K CB -0.214 32.204 32.500 -0.136 0.000 0.716 269 K HN -0.207 8.018 8.250 -0.098 -0.034 0.444 270 S N -1.047 114.631 115.700 -0.038 0.000 2.130 270 S HA 0.466 nan 4.470 nan 0.000 0.165 270 S C -1.226 173.393 174.600 0.031 0.000 1.677 270 S CA -2.967 55.247 58.200 0.024 0.000 1.227 270 S CB 0.565 63.815 63.200 0.083 0.000 1.115 270 S HN -0.115 8.543 8.310 -0.073 -0.392 0.452 271 P HA -0.114 nan 4.420 nan 0.000 0.221 271 P C -0.816 176.504 177.300 0.034 0.000 1.150 271 P CA 1.473 64.585 63.100 0.020 0.000 0.800 271 P CB 0.086 31.794 31.700 0.014 0.000 0.787 272 K N -1.636 118.790 120.400 0.044 0.000 2.726 272 K HA 0.065 nan 4.320 nan 0.000 0.209 272 K C -0.478 176.165 176.600 0.072 0.000 1.082 272 K CA -0.683 55.632 56.287 0.048 0.000 1.081 272 K CB -0.303 32.219 32.500 0.037 0.000 0.830 272 K HN -0.496 7.781 8.250 0.045 0.000 0.470 273 G N 0.220 109.080 108.800 0.100 0.000 2.760 273 G HA2 -0.395 nan 3.960 nan 0.000 0.246 273 G HA3 -0.395 nan 3.960 nan 0.000 0.246 273 G C -1.879 173.140 174.900 0.199 0.000 1.359 273 G CA -0.194 45.019 45.100 0.189 0.000 0.861 273 G HN -0.265 7.896 8.290 0.082 0.178 0.541 274 K N -0.030 120.522 120.400 0.254 0.000 2.350 274 K HA 0.119 nan 4.320 nan 0.000 0.196 274 K C -0.058 176.547 176.600 0.009 0.000 1.084 274 K CA -0.005 56.330 56.287 0.080 0.000 0.967 274 K CB 1.092 33.566 32.500 -0.044 0.000 0.950 274 K HN 0.151 8.644 8.250 0.406 0.000 0.512 275 L N 0.680 121.905 121.223 0.003 0.000 2.281 275 L HA 0.032 nan 4.340 nan 0.000 0.285 275 L C -0.415 176.467 176.870 0.020 0.000 1.074 275 L CA -0.820 54.024 54.840 0.007 0.000 0.817 275 L CB 0.111 42.179 42.059 0.015 0.000 1.168 275 L HN -0.261 8.006 8.230 0.062 0.000 0.434 276 R N 2.803 123.315 120.500 0.020 0.000 2.585 276 R HA -0.179 nan 4.340 nan 0.000 0.275 276 R C 0.758 176.946 176.300 -0.188 0.000 1.018 276 R CA -0.491 55.563 56.100 -0.076 0.000 1.072 276 R CB -0.529 29.739 30.300 -0.053 0.000 0.953 276 R HN 0.253 8.894 8.270 0.071 -0.328 0.419 277 L N 6.503 127.609 121.223 -0.195 0.000 1.961 277 L HA -0.227 nan 4.340 nan 0.000 0.210 277 L C 1.379 178.103 176.870 -0.244 0.000 1.072 277 L CA 3.323 58.069 54.840 -0.157 0.000 0.749 277 L CB 0.045 42.039 42.059 -0.108 0.000 0.889 277 L HN 0.462 8.593 8.230 -0.166 0.000 0.432 278 L N -0.590 120.393 121.223 -0.399 0.000 2.054 278 L HA -0.440 nan 4.340 nan 0.000 0.220 278 L C 0.969 177.636 176.870 -0.338 0.000 1.081 278 L CA 3.451 58.043 54.840 -0.413 0.000 0.780 278 L CB -0.295 41.401 42.059 -0.605 0.000 0.893 278 L HN -0.104 7.879 8.230 -0.412 0.000 0.438 279 Y N -11.529 108.766 120.300 -0.008 0.000 2.717 279 Y HA 0.360 nan 4.550 nan 0.000 0.250 279 Y C -1.371 174.534 175.900 0.008 0.000 1.149 279 Y CA -2.439 55.661 58.100 0.001 0.000 1.211 279 Y CB -0.868 37.584 38.460 -0.012 0.000 1.289 279 Y HN -0.404 7.120 8.280 -1.227 0.020 0.552 280 E N -0.494 119.713 120.200 0.012 0.000 3.161 280 E HA 0.180 nan 4.350 nan 0.000 0.197 280 E C 1.234 177.843 176.600 0.015 0.000 1.204 280 E CA 0.375 56.816 56.400 0.068 0.000 1.180 280 E CB 1.602 31.356 29.700 0.091 0.000 2.346 280 E HN -0.646 7.611 8.360 -0.172 0.000 0.537 281 C N 1.103 120.403 119.300 0.001 0.000 2.391 281 C HA -0.357 nan 4.460 nan 0.000 0.276 281 C C 2.067 177.070 174.990 0.023 0.000 1.217 281 C CA 4.415 63.449 59.018 0.025 0.000 1.766 281 C CB -1.600 26.152 27.740 0.019 0.000 2.046 281 C HN 0.150 8.371 8.230 -0.016 0.000 0.475 282 N N -0.061 118.635 118.700 -0.007 0.000 2.092 282 N HA -0.038 nan 4.740 nan 0.000 0.189 282 N C -1.080 174.436 175.510 0.011 0.000 1.040 282 N CA 4.432 57.487 53.050 0.008 0.000 0.845 282 N CB -1.487 36.995 38.487 -0.009 0.000 1.017 282 N HN 0.221 8.457 8.380 -0.043 0.119 0.426 283 P HA -0.269 nan 4.420 nan 0.000 0.216 283 P C 1.358 178.688 177.300 0.051 0.000 1.150 283 P CA 2.958 66.036 63.100 -0.037 0.000 0.843 283 P CB -0.178 31.482 31.700 -0.067 0.000 0.787 284 M N -2.716 116.916 119.600 0.054 0.000 2.059 284 M HA -0.350 nan 4.480 nan 0.000 0.259 284 M C 2.019 178.386 176.300 0.112 0.000 1.072 284 M CA 2.028 57.377 55.300 0.082 0.000 1.117 284 M CB -1.287 31.332 32.600 0.033 0.000 1.320 284 M HN -0.528 7.775 8.290 0.028 0.003 0.408 285 A N -1.230 121.650 122.820 0.101 0.000 1.978 285 A HA -0.319 nan 4.320 nan 0.000 0.220 285 A C 2.018 179.687 177.584 0.142 0.000 1.170 285 A CA 3.029 55.129 52.037 0.105 0.000 0.636 285 A CB -1.066 17.986 19.000 0.088 0.000 0.810 285 A HN -0.000 8.199 8.150 0.081 0.000 0.448 286 Y N -0.811 119.496 120.300 0.012 0.000 2.184 286 Y HA -0.463 nan 4.550 nan 0.000 0.290 286 Y C 1.789 177.695 175.900 0.010 0.000 1.129 286 Y CA 4.424 62.528 58.100 0.006 0.000 1.144 286 Y CB 0.390 38.841 38.460 -0.014 0.000 0.995 286 Y HN -0.205 8.194 8.280 0.223 0.014 0.513 287 V N 0.352 120.405 119.914 0.232 0.000 2.231 287 V HA -0.606 nan 4.120 nan 0.000 0.248 287 V C 2.282 178.402 176.094 0.044 0.000 1.054 287 V CA 4.865 67.236 62.300 0.119 0.000 1.015 287 V CB -0.733 31.181 31.823 0.152 0.000 0.638 287 V HN -0.003 8.342 8.190 0.258 0.000 0.444 288 M N -2.445 117.199 119.600 0.072 0.000 2.226 288 M HA -0.551 nan 4.480 nan 0.000 0.257 288 M C 2.650 178.949 176.300 -0.002 0.000 1.070 288 M CA 2.767 58.094 55.300 0.046 0.000 1.087 288 M CB -1.356 31.282 32.600 0.064 0.000 1.278 288 M HN 0.186 8.542 8.290 0.110 0.000 0.426 289 E N -1.428 118.756 120.200 -0.026 0.000 2.106 289 E HA -0.337 nan 4.350 nan 0.000 0.192 289 E C 2.820 179.351 176.600 -0.117 0.000 0.984 289 E CA 2.871 59.233 56.400 -0.062 0.000 0.806 289 E CB -0.219 29.446 29.700 -0.059 0.000 0.750 289 E HN -0.072 8.287 8.360 -0.003 0.000 0.458 290 K N -2.340 117.939 120.400 -0.201 0.000 2.360 290 K HA -0.186 nan 4.320 nan 0.000 0.201 290 K C 0.581 177.122 176.600 -0.097 0.000 1.046 290 K CA 1.607 57.776 56.287 -0.196 0.000 0.945 290 K CB -0.265 32.066 32.500 -0.283 0.000 0.750 290 K HN -0.006 8.097 8.250 -0.246 0.000 0.464 291 A N -4.222 118.559 122.820 -0.065 0.000 2.507 291 A HA 0.302 nan 4.320 nan 0.000 0.270 291 A C -0.439 177.128 177.584 -0.029 0.000 1.318 291 A CA -1.053 50.961 52.037 -0.038 0.000 0.924 291 A CB -0.343 18.644 19.000 -0.021 0.000 1.061 291 A HN -0.481 7.469 8.150 -0.064 0.162 0.516 292 G N -2.209 106.571 108.800 -0.034 0.000 2.225 292 G HA2 -0.396 nan 3.960 nan 0.000 0.264 292 G HA3 -0.396 nan 3.960 nan 0.000 0.264 292 G C -0.873 174.021 174.900 -0.008 0.000 1.060 292 G CA 0.221 45.308 45.100 -0.021 0.000 0.833 292 G HN -0.016 8.085 8.290 -0.048 0.160 0.498 293 G N -1.460 107.337 108.800 -0.005 0.000 2.590 293 G HA2 0.425 nan 3.960 nan 0.000 0.310 293 G HA3 0.425 nan 3.960 nan 0.000 0.310 293 G C -1.017 173.891 174.900 0.014 0.000 1.347 293 G CA -1.013 44.096 45.100 0.014 0.000 0.963 293 G HN -0.525 7.757 8.290 -0.015 0.000 0.494 294 L N 2.718 123.951 121.223 0.017 0.000 2.472 294 L HA 0.145 nan 4.340 nan 0.000 0.260 294 L C -1.640 175.241 176.870 0.019 0.000 1.209 294 L CA 0.352 55.198 54.840 0.010 0.000 0.817 294 L CB 1.414 43.473 42.059 0.001 0.000 1.106 294 L HN -0.461 7.782 8.230 0.021 0.000 0.479 295 A N -2.285 120.542 122.820 0.012 0.000 2.466 295 A HA 0.544 nan 4.320 nan 0.000 0.284 295 A C -2.070 175.511 177.584 -0.005 0.000 1.049 295 A CA -0.181 51.867 52.037 0.018 0.000 0.760 295 A CB 2.451 21.479 19.000 0.045 0.000 1.274 295 A HN -0.047 8.106 8.150 0.005 0.000 0.412 296 T N 4.515 119.048 114.554 -0.036 0.000 2.865 296 T HA 0.666 nan 4.350 nan 0.000 0.294 296 T C -0.133 174.512 174.700 -0.091 0.000 1.119 296 T CA -1.640 60.419 62.100 -0.069 0.000 1.007 296 T CB 3.377 72.180 68.868 -0.108 0.000 1.225 296 T HN 0.421 8.638 8.240 -0.039 0.000 0.515 297 T N -0.109 114.385 114.554 -0.099 0.000 3.054 297 T HA 0.337 nan 4.350 nan 0.000 0.259 297 T C 0.840 175.415 174.700 -0.207 0.000 1.092 297 T CA 0.513 62.553 62.100 -0.100 0.000 1.121 297 T CB 1.033 69.869 68.868 -0.054 0.000 0.912 297 T HN 0.705 8.893 8.240 -0.086 0.000 0.489 298 G N 1.437 110.051 108.800 -0.310 0.000 2.796 298 G HA2 -0.215 nan 3.960 nan 0.000 0.198 298 G HA3 -0.215 nan 3.960 nan 0.000 0.198 298 G C -0.327 174.372 174.900 -0.335 0.000 1.062 298 G CA 0.424 45.147 45.100 -0.628 0.000 0.752 298 G HN -0.568 7.536 8.290 -0.236 0.045 0.487 299 K N 1.115 121.432 120.400 -0.138 0.000 2.161 299 K HA 0.100 nan 4.320 nan 0.000 0.205 299 K C 0.006 176.577 176.600 -0.048 0.000 1.035 299 K CA 1.138 57.395 56.287 -0.049 0.000 0.970 299 K CB 1.166 33.665 32.500 -0.002 0.000 0.866 299 K HN -0.171 8.008 8.250 -0.118 0.000 0.461 300 E N -0.155 120.018 120.200 -0.044 0.000 2.235 300 E HA 0.208 nan 4.350 nan 0.000 0.265 300 E C -1.785 174.794 176.600 -0.035 0.000 0.940 300 E CA -1.671 54.711 56.400 -0.029 0.000 0.819 300 E CB 2.219 31.911 29.700 -0.013 0.000 1.206 300 E HN -0.677 7.656 8.360 -0.045 0.000 0.409 301 A N -0.012 122.796 122.820 -0.020 0.000 2.498 301 A HA -0.030 nan 4.320 nan 0.000 0.239 301 A C 1.291 178.876 177.584 0.001 0.000 1.068 301 A CA 0.486 52.516 52.037 -0.011 0.000 0.766 301 A CB 0.495 19.498 19.000 0.004 0.000 1.003 301 A HN 0.385 8.527 8.150 -0.014 0.000 0.497 302 V N 2.448 122.366 119.914 0.008 0.000 2.626 302 V HA -0.276 nan 4.120 nan 0.000 0.252 302 V C 1.738 177.854 176.094 0.036 0.000 1.067 302 V CA 3.571 65.881 62.300 0.018 0.000 1.081 302 V CB -0.581 31.258 31.823 0.026 0.000 0.686 302 V HN 0.176 8.256 8.190 0.005 0.113 0.468 303 L N -3.645 117.609 121.223 0.052 0.000 2.610 303 L HA -0.174 nan 4.340 nan 0.000 0.232 303 L C -0.023 176.888 176.870 0.068 0.000 1.149 303 L CA 1.579 56.466 54.840 0.079 0.000 0.872 303 L CB -0.946 41.180 42.059 0.111 0.000 0.992 303 L HN -0.145 8.085 8.230 0.046 0.027 0.447 304 D N -2.950 117.475 120.400 0.042 0.000 2.500 304 D HA 0.094 nan 4.640 nan 0.000 0.217 304 D C -0.300 176.012 176.300 0.020 0.000 1.159 304 D CA 0.247 54.267 54.000 0.033 0.000 0.828 304 D CB 1.445 42.260 40.800 0.025 0.000 1.039 304 D HN -0.717 7.609 8.370 0.032 0.063 0.512 305 I N 1.780 122.359 120.570 0.015 0.000 2.683 305 I HA -0.245 nan 4.170 nan 0.000 0.286 305 I C -0.778 175.340 176.117 0.001 0.000 1.175 305 I CA 0.793 62.096 61.300 0.005 0.000 1.429 305 I CB 0.407 38.407 38.000 0.000 0.000 1.371 305 I HN -0.972 7.250 8.210 0.020 0.000 0.569 306 V N 6.738 126.649 119.914 -0.006 0.000 2.461 306 V HA 0.127 nan 4.120 nan 0.000 0.275 306 V C -1.528 174.552 176.094 -0.024 0.000 1.047 306 V CA -2.974 59.317 62.300 -0.016 0.000 0.955 306 V CB 0.187 32.000 31.823 -0.016 0.000 0.988 306 V HN 0.083 8.270 8.190 -0.005 0.000 0.471 307 P HA 0.218 nan 4.420 nan 0.000 0.293 307 P C -1.130 176.140 177.300 -0.049 0.000 1.313 307 P CA -0.627 62.446 63.100 -0.046 0.000 0.787 307 P CB 0.600 32.267 31.700 -0.055 0.000 0.910 308 T N -1.126 113.404 114.554 -0.041 0.000 3.000 308 T HA 0.077 nan 4.350 nan 0.000 0.248 308 T C -0.354 174.327 174.700 -0.031 0.000 1.034 308 T CA -0.523 61.557 62.100 -0.033 0.000 1.060 308 T CB 1.017 69.874 68.868 -0.019 0.000 0.983 308 T HN 0.321 8.874 8.240 -0.037 -0.334 0.482 309 D N 0.440 120.817 120.400 -0.039 0.000 2.646 309 D HA 0.291 nan 4.640 nan 0.000 0.245 309 D C 0.868 177.108 176.300 -0.100 0.000 1.099 309 D CA -1.582 52.398 54.000 -0.032 0.000 0.849 309 D CB 2.499 43.305 40.800 0.009 0.000 1.448 309 D HN -0.695 7.646 8.370 -0.048 0.000 0.489 310 I N -0.811 119.662 120.570 -0.161 0.000 2.530 310 I HA -0.309 nan 4.170 nan 0.000 0.257 310 I C -0.672 175.087 176.117 -0.597 0.000 1.179 310 I CA 2.832 63.927 61.300 -0.342 0.000 1.440 310 I CB -0.059 37.746 38.000 -0.325 0.000 1.087 310 I HN 0.461 8.613 8.210 -0.097 0.000 0.440 311 H N -4.026 115.055 119.070 0.018 0.000 2.507 311 H HA 0.142 nan 4.556 nan 0.000 0.294 311 H C -0.682 174.642 175.328 -0.008 0.000 1.064 311 H CA -1.699 54.371 56.048 0.038 0.000 1.138 311 H CB -1.136 28.673 29.762 0.078 0.000 1.515 311 H HN -0.491 7.625 8.280 -0.183 0.054 0.547 312 Q N 1.575 121.344 119.800 -0.052 0.000 2.289 312 Q HA -0.123 nan 4.340 nan 0.000 0.273 312 Q C -1.096 174.880 176.000 -0.039 0.000 1.029 312 Q CA 0.348 56.134 55.803 -0.028 0.000 0.896 312 Q CB 0.701 29.411 28.738 -0.046 0.000 1.182 312 Q HN -0.054 7.976 8.270 -0.131 0.162 0.385 313 R N 3.597 124.098 120.500 0.001 0.000 2.546 313 R HA 0.665 nan 4.340 nan 0.000 0.266 313 R C -1.667 174.638 176.300 0.009 0.000 1.086 313 R CA -0.753 55.352 56.100 0.009 0.000 1.160 313 R CB 1.857 32.182 30.300 0.041 0.000 1.138 313 R HN 0.340 8.622 8.270 0.019 0.000 0.567 314 A N -1.594 121.240 122.820 0.023 0.000 2.589 314 A HA 0.430 nan 4.320 nan 0.000 0.296 314 A C -3.434 174.184 177.584 0.056 0.000 1.062 314 A CA -2.091 49.961 52.037 0.026 0.000 0.686 314 A CB 1.799 20.803 19.000 0.008 0.000 1.282 314 A HN -0.129 8.042 8.150 0.034 0.000 0.404 315 P HA 0.382 nan 4.420 nan 0.000 0.274 315 P C -1.714 175.610 177.300 0.039 0.000 1.237 315 P CA -0.595 62.543 63.100 0.064 0.000 0.793 315 P CB 0.726 32.438 31.700 0.020 0.000 0.977 316 I N 0.690 121.293 120.570 0.054 0.000 2.722 316 I HA 0.296 nan 4.170 nan 0.000 0.292 316 I C -2.359 173.769 176.117 0.017 0.000 1.267 316 I CA -0.354 60.975 61.300 0.048 0.000 1.036 316 I CB 4.313 42.378 38.000 0.109 0.000 1.281 316 I HN -0.009 8.248 8.210 0.079 0.000 0.423 317 I N 7.862 128.420 120.570 -0.020 0.000 2.478 317 I HA 0.750 nan 4.170 nan 0.000 0.287 317 I C -2.072 174.059 176.117 0.023 0.000 1.042 317 I CA -0.947 60.324 61.300 -0.049 0.000 1.067 317 I CB 2.338 40.241 38.000 -0.162 0.000 1.233 317 I HN 0.540 8.734 8.210 -0.026 0.000 0.431 318 L N 2.653 123.944 121.223 0.114 0.000 2.277 318 L HA 0.986 nan 4.340 nan 0.000 0.254 318 L C -1.112 175.845 176.870 0.146 0.000 1.044 318 L CA -2.125 52.791 54.840 0.127 0.000 0.842 318 L CB 2.754 44.912 42.059 0.164 0.000 1.422 318 L HN 0.629 8.956 8.230 0.162 0.000 0.422 319 G N -3.215 105.654 108.800 0.115 0.000 2.298 319 G HA2 -0.211 nan 3.960 nan 0.000 0.309 319 G HA3 -0.211 nan 3.960 nan 0.000 0.309 319 G C -2.045 172.905 174.900 0.084 0.000 1.279 319 G CA -0.358 44.812 45.100 0.118 0.000 1.042 319 G HN -0.471 7.873 8.290 0.090 0.000 0.480 320 S N 1.856 117.610 115.700 0.090 0.000 2.546 320 S HA 0.142 nan 4.470 nan 0.000 0.290 320 S C -0.084 174.555 174.600 0.066 0.000 1.290 320 S CA -0.266 57.974 58.200 0.068 0.000 1.069 320 S CB -0.598 62.644 63.200 0.071 0.000 0.846 320 S HN -0.439 7.940 8.310 0.115 0.000 0.495 321 P HA -0.278 nan 4.420 nan 0.000 0.213 321 P C 1.302 178.631 177.300 0.047 0.000 1.170 321 P CA 2.827 65.948 63.100 0.034 0.000 0.902 321 P CB 0.253 31.965 31.700 0.020 0.000 0.789 322 E N -2.886 117.346 120.200 0.055 0.000 2.510 322 E HA -0.285 nan 4.350 nan 0.000 0.202 322 E C 2.453 179.118 176.600 0.108 0.000 1.072 322 E CA 2.381 58.822 56.400 0.068 0.000 0.883 322 E CB -0.632 29.105 29.700 0.062 0.000 0.818 322 E HN -0.332 8.057 8.360 0.048 0.000 0.548 323 D N 0.031 120.510 120.400 0.132 0.000 2.431 323 D HA 0.022 nan 4.640 nan 0.000 0.235 323 D C 1.958 178.332 176.300 0.124 0.000 0.980 323 D CA 3.081 57.201 54.000 0.200 0.000 0.912 323 D CB 0.892 41.855 40.800 0.272 0.000 1.056 323 D HN -0.165 8.086 8.370 0.111 0.185 0.494 324 V N 1.497 121.445 119.914 0.056 0.000 2.252 324 V HA -0.494 nan 4.120 nan 0.000 0.249 324 V C 2.184 178.266 176.094 -0.019 0.000 1.056 324 V CA 5.207 67.495 62.300 -0.019 0.000 1.022 324 V CB -0.869 30.947 31.823 -0.012 0.000 0.641 324 V HN 0.070 8.304 8.190 0.073 0.000 0.445 325 T N 0.477 115.041 114.554 0.018 0.000 2.652 325 T HA -0.406 nan 4.350 nan 0.000 0.267 325 T C 1.278 176.009 174.700 0.052 0.000 1.039 325 T CA 5.244 67.359 62.100 0.025 0.000 1.153 325 T CB -0.481 68.405 68.868 0.030 0.000 0.863 325 T HN 0.210 8.468 8.240 0.030 0.000 0.428 326 E N 1.167 121.428 120.200 0.102 0.000 2.267 326 E HA -0.287 nan 4.350 nan 0.000 0.197 326 E C 2.181 178.903 176.600 0.203 0.000 0.998 326 E CA 2.730 59.220 56.400 0.151 0.000 0.830 326 E CB -0.178 29.643 29.700 0.202 0.000 0.751 326 E HN -0.562 7.787 8.360 0.112 0.078 0.491 327 L N -0.490 120.797 121.223 0.107 0.000 2.253 327 L HA -0.063 nan 4.340 nan 0.000 0.205 327 L C 1.116 178.021 176.870 0.057 0.000 1.078 327 L CA 2.561 57.389 54.840 -0.019 0.000 0.805 327 L CB 0.509 42.290 42.059 -0.462 0.000 0.963 327 L HN -0.064 8.070 8.230 0.056 0.130 0.459 328 L N -0.382 120.844 121.223 0.004 0.000 2.141 328 L HA -0.522 nan 4.340 nan 0.000 0.209 328 L C 1.905 178.814 176.870 0.065 0.000 1.094 328 L CA 3.628 58.476 54.840 0.013 0.000 0.763 328 L CB -0.595 41.445 42.059 -0.031 0.000 0.908 328 L HN 0.359 8.384 8.230 -0.017 0.194 0.437 329 E N -0.717 119.512 120.200 0.048 0.000 2.038 329 E HA -0.416 nan 4.350 nan 0.000 0.195 329 E C 2.512 179.119 176.600 0.012 0.000 1.000 329 E CA 3.394 59.810 56.400 0.026 0.000 0.803 329 E CB -0.327 29.384 29.700 0.019 0.000 0.750 329 E HN 0.013 8.389 8.360 0.046 0.011 0.448 330 I N -1.375 119.220 120.570 0.041 0.000 2.286 330 I HA -0.454 nan 4.170 nan 0.000 0.248 330 I C 1.909 178.015 176.117 -0.018 0.000 1.115 330 I CA 3.389 64.680 61.300 -0.016 0.000 1.392 330 I CB -0.161 37.900 38.000 0.103 0.000 1.065 330 I HN -0.628 7.561 8.210 0.083 0.071 0.418 331 Y N -0.785 119.503 120.300 -0.020 0.000 2.242 331 Y HA -0.377 nan 4.550 nan 0.000 0.291 331 Y C 2.204 178.097 175.900 -0.011 0.000 1.137 331 Y CA 4.001 62.113 58.100 0.020 0.000 1.181 331 Y CB -0.064 38.391 38.460 -0.008 0.000 0.989 331 Y HN -0.273 8.106 8.280 0.316 0.090 0.527 332 Q N -1.339 118.527 119.800 0.111 0.000 2.124 332 Q HA -0.344 nan 4.340 nan 0.000 0.202 332 Q C 2.163 178.143 176.000 -0.033 0.000 0.977 332 Q CA 2.849 58.676 55.803 0.039 0.000 0.850 332 Q CB 0.029 28.779 28.738 0.020 0.000 0.901 332 Q HN 0.235 8.578 8.270 0.122 0.000 0.429 333 K N -1.917 118.403 120.400 -0.134 0.000 2.632 333 K HA -0.207 nan 4.320 nan 0.000 0.196 333 K C 0.033 176.404 176.600 -0.381 0.000 1.023 333 K CA 1.525 57.663 56.287 -0.249 0.000 1.098 333 K CB -0.415 31.908 32.500 -0.296 0.000 0.862 333 K HN -0.267 7.797 8.250 -0.127 0.109 0.504 334 H N -3.626 115.426 119.070 -0.029 0.000 3.643 334 H HA 0.153 nan 4.556 nan 0.000 0.256 334 H C -0.854 174.450 175.328 -0.040 0.000 1.107 334 H CA -0.138 55.876 56.048 -0.057 0.000 1.175 334 H CB 2.005 31.690 29.762 -0.128 0.000 1.519 334 H HN -0.444 7.709 8.280 -0.036 0.105 0.565 335 A N 0.000 122.872 122.820 0.087 0.000 2.254 335 A HA 0.000 nan 4.320 nan 0.000 0.244 335 A CA 0.000 52.072 52.037 0.059 0.000 0.836 335 A CB 0.000 19.037 19.000 0.062 0.000 0.831 335 A HN 0.000 8.187 8.150 0.061 0.000 0.486