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 1zxl_1_A DATA FIRST_RESID 97 DATA SEQUENCE EDICFIAGIG DTNGYGWGIA KELSKRNVKI IFGIWPPVYN IFMKNYKNGK DATA SEQUENCE FDNDMIIDKD KKMNILDMLP FDASFDTAND IDEETKNNKR YNMLQNYTIE DATA SEQUENCE DVANLIHQKY GKINMLVHSL ANAKEVQKDL LNTSRKGYLD ALSKSSYSLI DATA SEQUENCE SLCKYFVNIM KPQSSIISLT YHASQKVVPG YGGGMSSAKA ALESDTRVLA DATA SEQUENCE YHLGRNYNIR INTISAGPLK SRAATAINXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXY TFIDYAIEYS EKYAPLRQKL LSTDIGSVAS DATA SEQUENCE FLLSRESRAI TGQTIYVDNG LNIMFLPDD 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 97 E HA 0.000 nan 4.350 nan 0.000 0.291 97 E C 0.000 176.596 176.600 -0.007 0.000 1.382 97 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 97 E CB 0.000 29.704 29.700 0.006 0.000 0.812 98 D N 3.167 123.555 120.400 -0.020 0.000 2.375 98 D HA 0.563 5.203 4.640 -0.000 0.000 0.247 98 D C -0.364 175.908 176.300 -0.047 0.000 1.061 98 D CA -0.331 53.652 54.000 -0.029 0.000 0.834 98 D CB 1.461 42.240 40.800 -0.035 0.000 1.247 98 D HN 0.260 nan 8.370 nan 0.000 0.489 99 I N 1.267 121.812 120.570 -0.041 0.000 2.498 99 I HA 0.339 4.509 4.170 -0.000 0.000 0.290 99 I C -0.694 175.394 176.117 -0.049 0.000 1.032 99 I CA -0.753 60.510 61.300 -0.061 0.000 1.073 99 I CB 2.016 39.989 38.000 -0.045 0.000 1.251 99 I HN 0.299 nan 8.210 nan 0.000 0.426 100 C N 6.894 126.144 119.300 -0.083 0.000 2.396 100 C HA 0.595 5.055 4.460 -0.000 0.000 0.321 100 C C -0.533 174.425 174.990 -0.054 0.000 1.233 100 C CA -0.845 58.127 59.018 -0.076 0.000 1.440 100 C CB 0.006 27.674 27.740 -0.122 0.000 2.110 100 C HN 0.751 nan 8.230 nan 0.000 0.473 101 F N 6.424 126.260 119.950 -0.191 0.000 2.394 101 F HA 0.727 5.254 4.527 -0.000 0.000 0.340 101 F C -0.294 175.337 175.800 -0.281 0.000 1.105 101 F CA -0.589 57.266 58.000 -0.241 0.000 1.124 101 F CB 0.635 39.486 39.000 -0.248 0.000 1.145 101 F HN 0.495 nan 8.300 nan 0.000 0.505 102 I N 6.295 126.337 120.570 -0.880 0.000 2.411 102 I HA 0.345 4.515 4.170 -0.000 0.000 0.284 102 I C -0.620 174.849 176.117 -1.081 0.000 1.012 102 I CA -0.733 60.127 61.300 -0.734 0.000 1.119 102 I CB 1.630 39.462 38.000 -0.279 0.000 1.261 102 I HN 0.697 nan 8.210 nan 0.000 0.448 103 A N 5.141 127.292 122.820 -1.115 0.000 2.294 103 A HA 0.760 5.080 4.320 -0.000 0.000 0.316 103 A C 0.499 177.843 177.584 -0.399 0.000 1.359 103 A CA -0.194 51.246 52.037 -0.994 0.000 0.956 103 A CB 0.224 18.607 19.000 -1.029 0.000 1.155 103 A HN 1.063 nan 8.150 nan 0.000 0.544 104 G N 1.847 110.546 108.800 -0.169 0.000 2.551 104 G HA2 0.151 4.111 3.960 -0.000 0.000 0.604 104 G HA3 0.151 4.111 3.960 -0.000 0.000 0.604 104 G C -0.997 173.843 174.900 -0.099 0.000 1.116 104 G CA -0.502 44.542 45.100 -0.094 0.000 1.285 104 G HN 0.816 nan 8.290 nan 0.000 0.586 105 I N 0.341 120.847 120.570 -0.107 0.000 2.775 105 I HA 0.645 4.814 4.170 -0.000 0.000 0.295 105 I C 0.791 176.767 176.117 -0.236 0.000 1.287 105 I CA -0.216 60.949 61.300 -0.225 0.000 1.029 105 I CB 2.286 40.039 38.000 -0.412 0.000 1.282 105 I HN 0.709 nan 8.210 nan 0.000 0.426 106 G N 3.647 112.332 108.800 -0.193 0.000 3.584 106 G HA2 0.206 4.166 3.960 -0.000 0.000 0.201 106 G HA3 0.206 4.166 3.960 -0.000 0.000 0.201 106 G C -0.395 174.574 174.900 0.115 0.000 1.176 106 G CA 0.115 45.195 45.100 -0.034 0.000 0.902 106 G HN 0.693 nan 8.290 nan 0.000 0.678 107 D N -1.233 119.161 120.400 -0.009 0.000 2.970 107 D HA 0.180 4.820 4.640 -0.000 0.000 0.344 107 D C 0.209 176.280 176.300 -0.381 0.000 1.365 107 D CA 0.421 54.370 54.000 -0.084 0.000 0.910 107 D CB 0.342 41.100 40.800 -0.069 0.000 1.445 107 D HN 0.060 nan 8.370 nan 0.000 0.532 108 T N -3.250 110.947 114.554 -0.595 0.000 3.132 108 T HA 0.207 4.557 4.350 -0.000 0.000 0.274 108 T C 0.217 174.648 174.700 -0.448 0.000 1.011 108 T CA -0.374 61.138 62.100 -0.980 0.000 0.899 108 T CB -0.539 67.299 68.868 -1.716 0.000 1.089 108 T HN 0.316 nan 8.240 nan 0.000 0.543 109 N N 1.312 119.870 118.700 -0.237 0.000 2.230 109 N HA 0.212 4.952 4.740 -0.000 0.000 0.202 109 N C 0.869 176.298 175.510 -0.136 0.000 1.119 109 N CA -0.036 52.929 53.050 -0.141 0.000 0.851 109 N CB 0.978 39.394 38.487 -0.119 0.000 0.990 109 N HN 0.590 nan 8.380 nan 0.000 0.497 110 G N -0.609 108.132 108.800 -0.098 0.000 2.613 110 G HA2 0.272 4.232 3.960 -0.000 0.000 0.303 110 G HA3 0.272 4.232 3.960 -0.000 0.000 0.303 110 G C 0.060 174.928 174.900 -0.053 0.000 1.312 110 G CA -0.324 44.705 45.100 -0.119 0.000 1.036 110 G HN -0.022 nan 8.290 nan 0.000 0.513 111 Y N 0.408 120.736 120.300 0.048 0.000 2.373 111 Y HA 0.044 4.594 4.550 -0.000 0.000 0.293 111 Y C 2.835 178.772 175.900 0.061 0.000 1.129 111 Y CA 1.076 59.206 58.100 0.051 0.000 1.226 111 Y CB -0.417 38.056 38.460 0.022 0.000 1.000 111 Y HN 0.512 nan 8.280 nan 0.000 0.549 112 G N -0.373 108.548 108.800 0.202 0.000 2.421 112 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.216 112 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.216 112 G C 1.689 176.720 174.900 0.219 0.000 1.171 112 G CA 0.606 45.798 45.100 0.154 0.000 0.775 112 G HN 0.507 nan 8.290 nan 0.000 0.543 113 W N 1.694 123.009 121.300 0.025 0.000 2.332 113 W HA -0.152 4.508 4.660 -0.000 0.000 0.321 113 W C 2.534 179.099 176.519 0.076 0.000 1.219 113 W CA 1.824 59.188 57.345 0.032 0.000 1.277 113 W CB -0.675 28.744 29.460 -0.069 0.000 1.161 113 W HN 0.269 nan 8.180 nan 0.000 0.476 114 G N 1.172 110.100 108.800 0.213 0.000 2.574 114 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.220 114 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.220 114 G C 1.475 176.400 174.900 0.042 0.000 1.173 114 G CA 1.801 46.981 45.100 0.135 0.000 0.772 114 G HN 0.350 nan 8.290 nan 0.000 0.585 115 I N 1.281 121.885 120.570 0.058 0.000 2.361 115 I HA -0.146 4.024 4.170 -0.000 0.000 0.251 115 I C 3.180 179.253 176.117 -0.073 0.000 1.133 115 I CA 0.948 62.248 61.300 0.001 0.000 1.413 115 I CB -0.148 37.857 38.000 0.008 0.000 1.073 115 I HN 0.268 nan 8.210 nan 0.000 0.424 116 A N 0.310 123.056 122.820 -0.123 0.000 2.016 116 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 116 A C 2.280 179.698 177.584 -0.276 0.000 1.162 116 A CA 1.077 52.980 52.037 -0.222 0.000 0.662 116 A CB -0.242 18.637 19.000 -0.202 0.000 0.812 116 A HN 0.285 nan 8.150 nan 0.000 0.450 117 K N -0.521 119.707 120.400 -0.288 0.000 2.116 117 K HA -0.038 4.282 4.320 -0.000 0.000 0.203 117 K C 1.630 178.165 176.600 -0.109 0.000 1.052 117 K CA 1.043 57.199 56.287 -0.220 0.000 0.952 117 K CB 0.025 32.422 32.500 -0.172 0.000 0.729 117 K HN 0.302 nan 8.250 nan 0.000 0.446 118 E N 0.831 120.985 120.200 -0.077 0.000 2.230 118 E HA -0.041 4.309 4.350 -0.000 0.000 0.192 118 E C 2.015 178.589 176.600 -0.044 0.000 0.987 118 E CA 0.555 56.933 56.400 -0.038 0.000 0.841 118 E CB 0.092 29.786 29.700 -0.010 0.000 0.783 118 E HN 0.260 nan 8.360 nan 0.000 0.481 119 L N 0.512 121.693 121.223 -0.071 0.000 2.093 119 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 119 L C 2.467 179.291 176.870 -0.078 0.000 1.085 119 L CA 0.743 55.538 54.840 -0.075 0.000 0.755 119 L CB -0.263 41.733 42.059 -0.105 0.000 0.904 119 L HN 0.008 nan 8.230 nan 0.000 0.435 120 S N -0.134 115.508 115.700 -0.096 0.000 2.365 120 S HA -0.249 4.221 4.470 -0.000 0.000 0.225 120 S C 1.914 176.485 174.600 -0.048 0.000 1.039 120 S CA 1.431 59.583 58.200 -0.080 0.000 1.033 120 S CB -0.160 62.984 63.200 -0.094 0.000 0.887 120 S HN 0.303 nan 8.310 nan 0.000 0.447 121 K N 0.536 120.913 120.400 -0.038 0.000 2.144 121 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 121 K C 1.186 177.777 176.600 -0.015 0.000 1.047 121 K CA 1.444 57.719 56.287 -0.019 0.000 0.927 121 K CB -0.126 32.368 32.500 -0.010 0.000 0.716 121 K HN 0.327 nan 8.250 nan 0.000 0.454 122 R N 0.799 121.287 120.500 -0.020 0.000 2.702 122 R HA 0.181 4.521 4.340 -0.000 0.000 0.314 122 R C -0.437 175.848 176.300 -0.025 0.000 1.152 122 R CA -0.229 55.861 56.100 -0.016 0.000 1.097 122 R CB -0.026 30.267 30.300 -0.011 0.000 1.343 122 R HN 0.084 nan 8.270 nan 0.000 0.575 123 N N 0.473 119.156 118.700 -0.029 0.000 2.725 123 N HA -0.145 4.595 4.740 -0.000 0.000 0.251 123 N C -0.591 174.892 175.510 -0.045 0.000 1.031 123 N CA 1.195 54.226 53.050 -0.033 0.000 0.720 123 N CB -1.039 37.436 38.487 -0.021 0.000 0.930 123 N HN 0.336 nan 8.380 nan 0.000 0.543 124 V N -0.833 119.043 119.914 -0.062 0.000 2.370 124 V HA 0.442 4.562 4.120 -0.000 0.000 0.279 124 V C 0.552 176.580 176.094 -0.110 0.000 1.029 124 V CA -0.873 61.380 62.300 -0.079 0.000 0.870 124 V CB 1.258 33.034 31.823 -0.078 0.000 0.984 124 V HN 0.101 nan 8.190 nan 0.000 0.451 125 K N 6.589 126.922 120.400 -0.113 0.000 2.447 125 K HA 0.387 4.707 4.320 -0.000 0.000 0.281 125 K C -0.286 176.189 176.600 -0.207 0.000 1.031 125 K CA 0.241 56.437 56.287 -0.153 0.000 1.019 125 K CB 0.275 32.681 32.500 -0.156 0.000 0.918 125 K HN 0.669 nan 8.250 nan 0.000 0.476 126 I N 5.139 125.543 120.570 -0.276 0.000 2.377 126 I HA 0.328 4.498 4.170 -0.000 0.000 0.293 126 I C -0.004 175.842 176.117 -0.452 0.000 0.987 126 I CA -0.589 60.457 61.300 -0.422 0.000 1.185 126 I CB 1.185 38.815 38.000 -0.617 0.000 1.341 126 I HN 0.492 nan 8.210 nan 0.000 0.455 127 I N 5.991 126.342 120.570 -0.365 0.000 2.411 127 I HA 0.298 4.467 4.170 -0.000 0.000 0.284 127 I C -0.716 175.345 176.117 -0.094 0.000 1.012 127 I CA -0.468 60.738 61.300 -0.157 0.000 1.119 127 I CB 1.230 39.261 38.000 0.053 0.000 1.261 127 I HN 0.211 nan 8.210 nan 0.000 0.448 128 F N 3.674 123.676 119.950 0.085 0.000 2.410 128 F HA 0.498 5.025 4.527 -0.000 0.000 0.348 128 F C 1.112 176.991 175.800 0.132 0.000 1.106 128 F CA -0.702 57.294 58.000 -0.006 0.000 1.163 128 F CB 1.342 40.306 39.000 -0.059 0.000 1.129 128 F HN 0.393 nan 8.300 nan 0.000 0.516 129 G N 5.343 114.254 108.800 0.186 0.000 2.428 129 G HA2 0.541 4.501 3.960 -0.000 0.000 0.320 129 G HA3 0.541 4.501 3.960 -0.000 0.000 0.320 129 G C -0.650 174.392 174.900 0.237 0.000 1.098 129 G CA -0.506 44.773 45.100 0.300 0.000 0.984 129 G HN 0.402 nan 8.290 nan 0.000 0.444 130 I N 1.885 122.617 120.570 0.270 0.000 2.353 130 I HA 0.237 4.407 4.170 -0.000 0.000 0.293 130 I C 0.070 176.372 176.117 0.309 0.000 0.992 130 I CA -1.663 59.732 61.300 0.158 0.000 1.268 130 I CB 1.281 39.324 38.000 0.072 0.000 1.387 130 I HN 0.505 nan 8.210 nan 0.000 0.478 131 W N 9.608 130.940 121.300 0.053 0.000 2.385 131 W HA 0.134 4.794 4.660 -0.000 0.000 0.336 131 W C -1.759 174.716 176.519 -0.074 0.000 1.351 131 W CA -1.148 56.197 57.345 -0.000 0.000 1.295 131 W CB 0.152 29.603 29.460 -0.015 0.000 1.239 131 W HN 0.426 nan 8.180 nan 0.000 0.565 132 P HA -0.208 nan 4.420 nan 0.000 0.215 132 P C -1.171 175.672 177.300 -0.763 0.000 1.157 132 P CA 2.761 65.436 63.100 -0.709 0.000 0.874 132 P CB -0.785 30.123 31.700 -1.320 0.000 0.790 133 P HA -0.146 nan 4.420 nan 0.000 0.218 133 P C 1.265 178.326 177.300 -0.398 0.000 1.146 133 P CA 1.445 64.043 63.100 -0.837 0.000 0.820 133 P CB -0.432 30.485 31.700 -1.304 0.000 0.778 134 V N -6.238 113.539 119.914 -0.229 0.000 3.528 134 V HA 0.168 4.288 4.120 -0.000 0.000 0.294 134 V C 1.892 178.035 176.094 0.081 0.000 1.404 134 V CA -0.279 62.023 62.300 0.003 0.000 1.065 134 V CB -1.413 30.488 31.823 0.130 0.000 0.904 134 V HN -0.044 nan 8.190 nan 0.000 0.435 135 Y N 3.043 123.303 120.300 -0.066 0.000 2.069 135 Y HA -0.321 4.229 4.550 -0.000 0.000 0.278 135 Y C 2.123 178.080 175.900 0.095 0.000 1.175 135 Y CA 2.856 60.962 58.100 0.009 0.000 1.134 135 Y CB -0.549 37.872 38.460 -0.065 0.000 0.965 135 Y HN 0.411 nan 8.280 nan 0.000 0.498 136 N N -0.006 118.718 118.700 0.040 0.000 2.142 136 N HA -0.164 4.576 4.740 -0.000 0.000 0.186 136 N C 1.879 177.367 175.510 -0.035 0.000 1.023 136 N CA 1.457 54.491 53.050 -0.027 0.000 0.852 136 N CB -0.354 38.173 38.487 0.067 0.000 0.998 136 N HN 0.591 nan 8.380 nan 0.000 0.424 137 I N -0.390 120.187 120.570 0.012 0.000 2.226 137 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 137 I C 1.879 178.031 176.117 0.058 0.000 1.100 137 I CA 1.355 62.670 61.300 0.025 0.000 1.374 137 I CB -0.392 37.631 38.000 0.037 0.000 1.057 137 I HN 0.044 nan 8.210 nan 0.000 0.413 138 F N 0.574 120.502 119.950 -0.037 0.000 2.134 138 F HA -0.199 4.328 4.527 -0.000 0.000 0.299 138 F C 2.271 178.102 175.800 0.052 0.000 1.097 138 F CA 1.784 59.804 58.000 0.034 0.000 1.264 138 F CB -0.171 38.803 39.000 -0.044 0.000 1.001 138 F HN 0.039 nan 8.300 nan 0.000 0.479 139 M N 0.501 120.123 119.600 0.036 0.000 2.077 139 M HA -0.158 4.322 4.480 -0.000 0.000 0.261 139 M C 2.285 178.591 176.300 0.010 0.000 1.070 139 M CA 1.919 57.208 55.300 -0.018 0.000 1.125 139 M CB -1.178 31.260 32.600 -0.269 0.000 1.339 139 M HN 0.150 nan 8.290 nan 0.000 0.409 140 K N 0.714 121.089 120.400 -0.041 0.000 2.044 140 K HA -0.203 4.117 4.320 -0.000 0.000 0.210 140 K C 1.690 178.211 176.600 -0.132 0.000 1.049 140 K CA 1.982 58.233 56.287 -0.060 0.000 0.927 140 K CB -0.426 32.042 32.500 -0.053 0.000 0.713 140 K HN 0.132 nan 8.250 nan 0.000 0.443 141 N N -0.512 118.079 118.700 -0.183 0.000 2.137 141 N HA -0.201 4.539 4.740 -0.000 0.000 0.190 141 N C 1.547 176.674 175.510 -0.639 0.000 1.017 141 N CA 1.432 54.241 53.050 -0.402 0.000 0.859 141 N CB -0.398 37.859 38.487 -0.384 0.000 1.002 141 N HN 0.430 nan 8.380 nan 0.000 0.428 142 Y N 1.613 121.631 120.300 -0.469 0.000 2.092 142 Y HA -0.137 4.413 4.550 -0.000 0.000 0.282 142 Y C 2.430 178.213 175.900 -0.195 0.000 1.126 142 Y CA 1.879 59.810 58.100 -0.281 0.000 1.111 142 Y CB -0.602 37.854 38.460 -0.006 0.000 0.987 142 Y HN -0.104 nan 8.280 nan 0.000 0.489 143 K N 0.082 120.366 120.400 -0.194 0.000 2.097 143 K HA -0.273 4.046 4.320 -0.000 0.000 0.214 143 K C 1.126 177.556 176.600 -0.283 0.000 1.052 143 K CA 2.075 58.222 56.287 -0.232 0.000 0.932 143 K CB -0.333 32.130 32.500 -0.061 0.000 0.716 143 K HN 0.350 nan 8.250 nan 0.000 0.455 144 N N -0.183 118.354 118.700 -0.272 0.000 2.485 144 N HA 0.032 4.772 4.740 -0.000 0.000 0.199 144 N C 0.400 175.724 175.510 -0.310 0.000 1.236 144 N CA 1.002 53.899 53.050 -0.255 0.000 0.852 144 N CB 0.445 38.798 38.487 -0.224 0.000 1.018 144 N HN 0.469 nan 8.380 nan 0.000 0.457 145 G N 0.896 109.465 108.800 -0.385 0.000 2.203 145 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.263 145 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.263 145 G C 1.256 175.943 174.900 -0.355 0.000 1.012 145 G CA 0.443 45.340 45.100 -0.338 0.000 0.749 145 G HN 0.267 nan 8.290 nan 0.000 0.512 146 K N -0.924 119.123 120.400 -0.587 0.000 2.147 146 K HA -0.017 4.303 4.320 -0.000 0.000 0.205 146 K C 1.699 178.030 176.600 -0.447 0.000 1.049 146 K CA 1.459 57.375 56.287 -0.619 0.000 0.936 146 K CB -0.225 31.732 32.500 -0.904 0.000 0.722 146 K HN 0.554 nan 8.250 nan 0.000 0.446 147 F N 0.560 120.423 119.950 -0.144 0.000 2.721 147 F HA 0.130 4.657 4.527 -0.000 0.000 0.301 147 F C 1.557 177.390 175.800 0.054 0.000 1.096 147 F CA -0.526 57.421 58.000 -0.089 0.000 1.308 147 F CB -0.266 38.658 39.000 -0.126 0.000 1.086 147 F HN -0.115 nan 8.300 nan 0.000 0.587 148 D N 0.897 121.358 120.400 0.102 0.000 2.172 148 D HA -0.222 4.418 4.640 -0.000 0.000 0.196 148 D C 1.795 178.168 176.300 0.120 0.000 0.999 148 D CA 1.400 55.455 54.000 0.091 0.000 0.856 148 D CB -0.146 40.645 40.800 -0.015 0.000 0.934 148 D HN 0.203 nan 8.370 nan 0.000 0.453 149 N N 0.753 119.510 118.700 0.095 0.000 2.142 149 N HA -0.100 4.640 4.740 -0.000 0.000 0.186 149 N C 0.996 176.604 175.510 0.164 0.000 1.023 149 N CA 0.858 53.967 53.050 0.098 0.000 0.852 149 N CB -0.133 38.389 38.487 0.057 0.000 0.998 149 N HN 0.174 nan 8.380 nan 0.000 0.424 150 D N -0.379 120.159 120.400 0.230 0.000 2.363 150 D HA -0.017 4.623 4.640 -0.000 0.000 0.220 150 D C 1.197 177.813 176.300 0.527 0.000 0.994 150 D CA 0.397 54.610 54.000 0.355 0.000 0.890 150 D CB 0.033 40.997 40.800 0.274 0.000 0.906 150 D HN 0.395 nan 8.370 nan 0.000 0.530 151 M N 0.226 120.081 119.600 0.425 0.000 2.495 151 M HA 0.154 4.634 4.480 -0.000 0.000 0.237 151 M C 0.405 176.820 176.300 0.193 0.000 1.131 151 M CA 0.039 55.560 55.300 0.369 0.000 1.032 151 M CB 0.684 33.521 32.600 0.396 0.000 1.513 151 M HN -0.177 nan 8.290 nan 0.000 0.488 152 I N 1.132 121.800 120.570 0.164 0.000 2.529 152 I HA 0.107 4.277 4.170 -0.000 0.000 0.284 152 I C -0.450 175.714 176.117 0.078 0.000 1.082 152 I CA -0.287 61.075 61.300 0.103 0.000 1.406 152 I CB 0.554 38.607 38.000 0.089 0.000 1.405 152 I HN -0.044 nan 8.210 nan 0.000 0.548 153 I N 5.373 125.974 120.570 0.050 0.000 2.441 153 I HA 0.187 4.357 4.170 -0.000 0.000 0.295 153 I C 1.112 177.247 176.117 0.030 0.000 0.994 153 I CA -0.176 61.143 61.300 0.032 0.000 1.144 153 I CB 1.177 39.184 38.000 0.011 0.000 1.314 153 I HN 0.587 nan 8.210 nan 0.000 0.445 154 D N 4.100 124.516 120.400 0.028 0.000 2.978 154 D HA -0.271 4.369 4.640 -0.000 0.000 0.235 154 D C 0.689 177.002 176.300 0.021 0.000 1.081 154 D CA 2.149 56.164 54.000 0.024 0.000 0.925 154 D CB -0.148 40.664 40.800 0.020 0.000 1.070 154 D HN 0.609 nan 8.370 nan 0.000 0.494 155 K N 2.191 122.601 120.400 0.017 0.000 2.083 155 K HA 0.136 4.456 4.320 -0.000 0.000 0.246 155 K C -0.655 175.955 176.600 0.016 0.000 1.160 155 K CA -0.068 56.228 56.287 0.015 0.000 1.060 155 K CB 0.168 32.675 32.500 0.011 0.000 1.417 155 K HN -0.093 nan 8.250 nan 0.000 0.329 156 D N 2.030 122.442 120.400 0.020 0.000 2.916 156 D HA -0.226 4.414 4.640 -0.000 0.000 0.209 156 D C -0.844 175.469 176.300 0.021 0.000 1.255 156 D CA 1.267 55.280 54.000 0.021 0.000 0.627 156 D CB -0.476 40.335 40.800 0.018 0.000 0.959 156 D HN 0.619 nan 8.370 nan 0.000 0.393 157 K N 0.145 120.560 120.400 0.024 0.000 2.422 157 K HA 0.408 4.728 4.320 -0.000 0.000 0.251 157 K C 0.103 176.724 176.600 0.034 0.000 0.933 157 K CA -1.089 55.212 56.287 0.023 0.000 0.798 157 K CB 2.052 34.559 32.500 0.012 0.000 1.238 157 K HN -0.143 nan 8.250 nan 0.000 0.428 158 K N 2.275 122.700 120.400 0.041 0.000 2.237 158 K HA 0.220 4.540 4.320 -0.000 0.000 0.270 158 K C -0.189 176.438 176.600 0.046 0.000 1.015 158 K CA -0.185 56.139 56.287 0.062 0.000 0.949 158 K CB 0.748 33.291 32.500 0.073 0.000 0.976 158 K HN 0.560 nan 8.250 nan 0.000 0.472 159 M N 3.602 123.236 119.600 0.057 0.000 2.238 159 M HA 0.013 4.493 4.480 -0.000 0.000 0.350 159 M C -0.223 176.094 176.300 0.029 0.000 1.321 159 M CA 0.233 55.538 55.300 0.008 0.000 1.097 159 M CB 0.328 32.916 32.600 -0.021 0.000 1.713 159 M HN 0.531 nan 8.290 nan 0.000 0.455 160 N N 6.650 125.336 118.700 -0.023 0.000 2.719 160 N HA 0.236 4.975 4.740 -0.000 0.000 0.243 160 N C -1.246 174.229 175.510 -0.060 0.000 1.104 160 N CA -0.117 52.920 53.050 -0.020 0.000 0.981 160 N CB -0.162 38.301 38.487 -0.039 0.000 1.290 160 N HN 0.612 nan 8.380 nan 0.000 0.513 161 I N 4.183 124.753 120.570 0.001 0.000 2.347 161 I HA 0.010 4.180 4.170 -0.000 0.000 0.294 161 I C 1.789 177.875 176.117 -0.051 0.000 1.090 161 I CA -0.254 61.024 61.300 -0.038 0.000 1.314 161 I CB 0.962 39.019 38.000 0.096 0.000 1.423 161 I HN 0.348 nan 8.210 nan 0.000 0.503 162 L N 4.469 125.601 121.223 -0.152 0.000 2.093 162 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 162 L C 0.488 177.287 176.870 -0.118 0.000 1.085 162 L CA 1.775 56.492 54.840 -0.205 0.000 0.755 162 L CB 0.157 41.957 42.059 -0.431 0.000 0.904 162 L HN 0.741 nan 8.230 nan 0.000 0.435 163 D N -2.250 118.113 120.400 -0.060 0.000 2.710 163 D HA 0.331 4.970 4.640 -0.000 0.000 0.276 163 D C -1.416 174.972 176.300 0.147 0.000 1.267 163 D CA -0.445 53.608 54.000 0.088 0.000 0.772 163 D CB 1.580 42.483 40.800 0.172 0.000 1.299 163 D HN -0.124 nan 8.370 nan 0.000 0.421 164 M N 2.034 121.775 119.600 0.235 0.000 2.164 164 M HA 0.384 4.864 4.480 -0.000 0.000 0.260 164 M C -1.431 175.124 176.300 0.425 0.000 0.974 164 M CA -0.206 55.288 55.300 0.324 0.000 1.020 164 M CB 1.603 34.372 32.600 0.281 0.000 1.903 164 M HN 0.161 nan 8.290 nan 0.000 0.469 165 L N 4.950 126.411 121.223 0.396 0.000 2.334 165 L HA 0.729 5.069 4.340 -0.000 0.000 0.276 165 L C -2.158 174.884 176.870 0.286 0.000 1.014 165 L CA -2.064 52.960 54.840 0.306 0.000 0.815 165 L CB 1.819 44.022 42.059 0.241 0.000 1.268 165 L HN 0.344 nan 8.230 nan 0.000 0.428 166 P HA 0.094 nan 4.420 nan 0.000 0.271 166 P C -1.188 176.286 177.300 0.290 0.000 1.216 166 P CA 0.173 63.233 63.100 -0.066 0.000 0.771 166 P CB 0.710 32.130 31.700 -0.466 0.000 0.864 167 F N 2.416 122.483 119.950 0.195 0.000 2.605 167 F HA 0.406 4.933 4.527 -0.000 0.000 0.320 167 F C -1.930 174.080 175.800 0.350 0.000 1.159 167 F CA -0.756 57.437 58.000 0.323 0.000 0.999 167 F CB 1.921 41.161 39.000 0.400 0.000 1.258 167 F HN 0.105 nan 8.300 nan 0.000 0.464 168 D N 4.583 124.760 120.400 -0.373 0.000 2.473 168 D HA 0.446 5.086 4.640 -0.000 0.000 0.253 168 D C 0.321 176.357 176.300 -0.439 0.000 1.233 168 D CA 0.004 53.916 54.000 -0.145 0.000 0.908 168 D CB 2.101 43.159 40.800 0.430 0.000 1.170 168 D HN 0.745 nan 8.370 nan 0.000 0.558 169 A N 2.486 125.001 122.820 -0.509 0.000 2.216 169 A HA -0.070 4.250 4.320 -0.000 0.000 0.214 169 A C 1.749 179.262 177.584 -0.119 0.000 1.160 169 A CA 1.367 53.228 52.037 -0.294 0.000 0.725 169 A CB -0.195 18.758 19.000 -0.080 0.000 0.784 169 A HN 0.497 nan 8.150 nan 0.000 0.472 170 S N -1.357 114.193 115.700 -0.249 0.000 2.501 170 S HA 0.286 4.756 4.470 -0.000 0.000 0.220 170 S C 0.005 174.321 174.600 -0.473 0.000 0.997 170 S CA -0.290 57.674 58.200 -0.393 0.000 0.919 170 S CB -0.279 62.575 63.200 -0.577 0.000 0.778 170 S HN 0.226 nan 8.310 nan 0.000 0.523 171 F N 2.327 122.326 119.950 0.082 0.000 2.449 171 F HA 0.523 5.050 4.527 -0.000 0.000 0.342 171 F C 0.607 176.433 175.800 0.045 0.000 1.127 171 F CA -1.683 56.353 58.000 0.060 0.000 0.975 171 F CB 1.301 40.323 39.000 0.036 0.000 1.146 171 F HN -0.139 nan 8.300 nan 0.000 0.444 172 D N 0.484 121.034 120.400 0.250 0.000 2.123 172 D HA -0.037 4.603 4.640 -0.000 0.000 0.200 172 D C 1.146 177.419 176.300 -0.046 0.000 0.976 172 D CA 1.505 55.606 54.000 0.169 0.000 0.831 172 D CB 0.156 41.157 40.800 0.336 0.000 0.974 172 D HN 0.591 nan 8.370 nan 0.000 0.469 173 T N -3.787 110.775 114.554 0.013 0.000 2.864 173 T HA 0.644 4.994 4.350 -0.000 0.000 0.289 173 T C 1.111 175.763 174.700 -0.080 0.000 1.082 173 T CA -0.222 61.831 62.100 -0.078 0.000 1.009 173 T CB 1.881 70.733 68.868 -0.026 0.000 1.234 173 T HN -0.105 nan 8.240 nan 0.000 0.526 174 A N 0.668 123.413 122.820 -0.125 0.000 1.948 174 A HA -0.103 4.217 4.320 -0.000 0.000 0.220 174 A C 1.873 179.373 177.584 -0.141 0.000 1.177 174 A CA 1.821 53.758 52.037 -0.167 0.000 0.636 174 A CB -1.445 17.468 19.000 -0.145 0.000 0.815 174 A HN 0.906 nan 8.150 nan 0.000 0.449 175 N N -0.351 118.302 118.700 -0.077 0.000 2.485 175 N HA -0.028 4.712 4.740 -0.000 0.000 0.199 175 N C -0.058 175.433 175.510 -0.031 0.000 1.236 175 N CA 0.224 53.243 53.050 -0.052 0.000 0.852 175 N CB 0.080 38.556 38.487 -0.020 0.000 1.018 175 N HN 0.438 nan 8.380 nan 0.000 0.457 176 D N 0.124 120.503 120.400 -0.035 0.000 2.449 176 D HA 0.080 4.720 4.640 -0.000 0.000 0.210 176 D C 0.420 176.715 176.300 -0.008 0.000 1.094 176 D CA -0.044 53.988 54.000 0.053 0.000 0.846 176 D CB 1.260 42.167 40.800 0.178 0.000 1.003 176 D HN 0.268 nan 8.370 nan 0.000 0.504 177 I N 3.177 123.558 120.570 -0.315 0.000 2.396 177 I HA 0.016 4.186 4.170 -0.000 0.000 0.289 177 I C 0.156 176.052 176.117 -0.367 0.000 1.056 177 I CA -0.534 60.301 61.300 -0.774 0.000 1.365 177 I CB 0.558 37.943 38.000 -1.026 0.000 1.407 177 I HN -0.115 nan 8.210 nan 0.000 0.509 178 D N 5.179 125.436 120.400 -0.239 0.000 2.354 178 D HA 0.013 4.653 4.640 -0.000 0.000 0.247 178 D C 0.624 176.858 176.300 -0.110 0.000 1.138 178 D CA -0.307 53.636 54.000 -0.097 0.000 0.958 178 D CB 1.145 41.948 40.800 0.004 0.000 1.144 178 D HN 0.598 nan 8.370 nan 0.000 0.458 179 E N 0.785 120.945 120.200 -0.065 0.000 2.065 179 E HA -0.306 4.044 4.350 -0.000 0.000 0.201 179 E C 1.810 178.380 176.600 -0.049 0.000 1.016 179 E CA 1.843 58.212 56.400 -0.052 0.000 0.818 179 E CB -0.415 29.267 29.700 -0.031 0.000 0.749 179 E HN 0.774 nan 8.360 nan 0.000 0.453 180 E N 0.327 120.504 120.200 -0.039 0.000 2.070 180 E HA -0.255 4.095 4.350 -0.000 0.000 0.197 180 E C 2.004 178.562 176.600 -0.069 0.000 1.004 180 E CA 2.171 58.550 56.400 -0.036 0.000 0.805 180 E CB -0.180 29.509 29.700 -0.018 0.000 0.744 180 E HN 0.482 nan 8.360 nan 0.000 0.451 181 T N -1.842 112.638 114.554 -0.124 0.000 3.055 181 T HA 0.004 4.354 4.350 -0.000 0.000 0.265 181 T C 1.748 176.338 174.700 -0.184 0.000 1.111 181 T CA 0.801 62.736 62.100 -0.275 0.000 1.118 181 T CB -0.040 68.555 68.868 -0.455 0.000 0.909 181 T HN 0.076 nan 8.240 nan 0.000 0.501 182 K N 0.954 121.287 120.400 -0.112 0.000 2.057 182 K HA -0.057 4.263 4.320 -0.000 0.000 0.206 182 K C 2.220 178.818 176.600 -0.003 0.000 1.050 182 K CA 1.437 57.697 56.287 -0.045 0.000 0.935 182 K CB -0.100 32.364 32.500 -0.061 0.000 0.715 182 K HN 0.319 nan 8.250 nan 0.000 0.439 183 N N 1.186 119.879 118.700 -0.012 0.000 2.062 183 N HA -0.173 4.567 4.740 -0.000 0.000 0.191 183 N C 0.410 175.937 175.510 0.027 0.000 1.042 183 N CA 0.522 53.576 53.050 0.007 0.000 0.845 183 N CB -0.999 37.489 38.487 0.001 0.000 1.024 183 N HN 0.125 nan 8.380 nan 0.000 0.424 184 N N 2.592 121.304 118.700 0.021 0.000 1.529 184 N HA -0.206 4.534 4.740 -0.000 0.000 0.348 184 N C 1.038 176.598 175.510 0.083 0.000 1.255 184 N CA 0.351 53.436 53.050 0.057 0.000 0.817 184 N CB 0.228 38.758 38.487 0.071 0.000 1.063 184 N HN 0.266 nan 8.380 nan 0.000 0.513 185 K N 3.626 124.056 120.400 0.051 0.000 2.163 185 K HA -0.368 3.952 4.320 -0.000 0.000 0.222 185 K C 1.587 178.203 176.600 0.027 0.000 0.990 185 K CA 2.503 58.810 56.287 0.033 0.000 0.959 185 K CB -0.009 32.504 32.500 0.021 0.000 0.882 185 K HN 0.615 nan 8.250 nan 0.000 0.472 186 R N -1.149 119.364 120.500 0.022 0.000 2.055 186 R HA -0.101 4.239 4.340 -0.000 0.000 0.226 186 R C 2.479 178.693 176.300 -0.144 0.000 1.135 186 R CA 1.759 57.811 56.100 -0.081 0.000 0.959 186 R CB -0.925 29.263 30.300 -0.188 0.000 0.854 186 R HN 0.380 nan 8.270 nan 0.000 0.431 187 Y N 2.176 122.377 120.300 -0.164 0.000 2.333 187 Y HA -0.142 4.408 4.550 -0.000 0.000 0.290 187 Y C 2.391 178.235 175.900 -0.093 0.000 1.144 187 Y CA 1.260 59.231 58.100 -0.215 0.000 1.228 187 Y CB -0.574 37.796 38.460 -0.150 0.000 0.985 187 Y HN 0.289 nan 8.280 nan 0.000 0.542 188 N N -0.012 118.754 118.700 0.110 0.000 2.166 188 N HA -0.154 4.586 4.740 -0.000 0.000 0.186 188 N C 1.162 176.711 175.510 0.065 0.000 1.019 188 N CA 1.121 54.225 53.050 0.091 0.000 0.856 188 N CB -0.039 38.485 38.487 0.061 0.000 0.993 188 N HN 0.227 nan 8.380 nan 0.000 0.426 189 M N 1.406 121.027 119.600 0.035 0.000 2.551 189 M HA 0.292 4.772 4.480 -0.000 0.000 0.252 189 M C -0.548 175.765 176.300 0.022 0.000 1.219 189 M CA 0.107 55.425 55.300 0.031 0.000 0.978 189 M CB -0.098 32.520 32.600 0.029 0.000 1.533 189 M HN 0.088 nan 8.290 nan 0.000 0.474 190 L N 0.710 121.942 121.223 0.015 0.000 2.301 190 L HA 0.579 4.919 4.340 -0.000 0.000 0.264 190 L C 0.078 177.052 176.870 0.175 0.000 1.016 190 L CA -0.820 54.022 54.840 0.004 0.000 0.821 190 L CB 1.729 43.678 42.059 -0.183 0.000 1.346 190 L HN 0.125 nan 8.230 nan 0.000 0.429 191 Q N 0.244 120.157 119.800 0.189 0.000 2.565 191 Q HA 0.371 4.711 4.340 -0.000 0.000 0.294 191 Q C -1.104 174.971 176.000 0.125 0.000 1.005 191 Q CA -0.871 55.037 55.803 0.175 0.000 0.771 191 Q CB 1.521 30.285 28.738 0.044 0.000 1.486 191 Q HN 0.606 nan 8.270 nan 0.000 0.422 192 N N -0.024 118.616 118.700 -0.100 0.000 2.738 192 N HA -0.217 4.523 4.740 -0.000 0.000 0.249 192 N C -0.648 174.858 175.510 -0.007 0.000 1.047 192 N CA 1.528 54.514 53.050 -0.106 0.000 0.707 192 N CB -2.031 36.432 38.487 -0.039 0.000 0.937 192 N HN 0.747 nan 8.380 nan 0.000 0.545 193 Y N -3.258 117.064 120.300 0.036 0.000 2.588 193 Y HA 0.335 4.885 4.550 -0.000 0.000 0.247 193 Y C 1.142 177.113 175.900 0.119 0.000 1.157 193 Y CA -0.282 57.873 58.100 0.092 0.000 1.215 193 Y CB -0.359 38.135 38.460 0.056 0.000 1.245 193 Y HN 0.104 nan 8.280 nan 0.000 0.534 194 T N -1.678 112.843 114.554 -0.055 0.000 2.748 194 T HA 0.171 4.521 4.350 -0.000 0.000 0.304 194 T C 1.286 176.049 174.700 0.105 0.000 1.041 194 T CA -0.216 61.908 62.100 0.040 0.000 1.033 194 T CB 0.914 69.738 68.868 -0.074 0.000 0.995 194 T HN 0.326 nan 8.240 nan 0.000 0.536 195 I N 0.372 121.008 120.570 0.111 0.000 2.163 195 I HA -0.138 4.032 4.170 -0.000 0.000 0.243 195 I C 2.938 179.075 176.117 0.035 0.000 1.085 195 I CA 1.924 63.401 61.300 0.294 0.000 1.347 195 I CB -0.428 37.771 38.000 0.331 0.000 1.044 195 I HN 0.873 nan 8.210 nan 0.000 0.408 196 E N 0.716 120.671 120.200 -0.409 0.000 2.150 196 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 196 E C 1.540 177.990 176.600 -0.249 0.000 0.985 196 E CA 1.153 57.213 56.400 -0.567 0.000 0.814 196 E CB 0.102 29.292 29.700 -0.851 0.000 0.752 196 E HN 0.432 nan 8.360 nan 0.000 0.466 197 D N 0.184 120.490 120.400 -0.157 0.000 2.144 197 D HA -0.142 4.498 4.640 -0.000 0.000 0.200 197 D C 2.016 178.280 176.300 -0.060 0.000 0.978 197 D CA 1.197 55.136 54.000 -0.103 0.000 0.833 197 D CB -0.047 40.690 40.800 -0.105 0.000 0.961 197 D HN 0.235 nan 8.370 nan 0.000 0.470 198 V N 0.491 120.412 119.914 0.011 0.000 2.488 198 V HA 0.014 4.133 4.120 -0.000 0.000 0.246 198 V C 2.200 178.184 176.094 -0.183 0.000 1.046 198 V CA 1.733 64.041 62.300 0.013 0.000 1.053 198 V CB -0.352 31.590 31.823 0.198 0.000 0.679 198 V HN 0.098 nan 8.190 nan 0.000 0.458 199 A N 0.777 123.357 122.820 -0.401 0.000 1.948 199 A HA -0.303 4.017 4.320 -0.000 0.000 0.220 199 A C 1.968 179.299 177.584 -0.421 0.000 1.177 199 A CA 2.634 54.098 52.037 -0.955 0.000 0.636 199 A CB -1.160 17.173 19.000 -1.112 0.000 0.815 199 A HN 0.789 nan 8.150 nan 0.000 0.449 200 N N -0.442 118.124 118.700 -0.222 0.000 2.092 200 N HA -0.000 4.740 4.740 -0.000 0.000 0.189 200 N C 1.720 177.199 175.510 -0.052 0.000 1.040 200 N CA 1.066 54.066 53.050 -0.084 0.000 0.845 200 N CB -0.249 38.197 38.487 -0.068 0.000 1.017 200 N HN 0.380 nan 8.380 nan 0.000 0.426 201 L N 1.301 122.485 121.223 -0.066 0.000 1.978 201 L HA -0.271 4.069 4.340 -0.000 0.000 0.218 201 L C 2.255 179.098 176.870 -0.044 0.000 1.075 201 L CA 1.422 56.232 54.840 -0.051 0.000 0.767 201 L CB -0.593 41.455 42.059 -0.019 0.000 0.890 201 L HN 0.267 nan 8.230 nan 0.000 0.434 202 I N -1.147 119.419 120.570 -0.006 0.000 2.113 202 I HA -0.421 3.749 4.170 -0.000 0.000 0.242 202 I C 2.614 178.799 176.117 0.113 0.000 1.064 202 I CA 1.813 63.177 61.300 0.107 0.000 1.320 202 I CB -0.535 37.483 38.000 0.031 0.000 1.028 202 I HN 0.372 nan 8.210 nan 0.000 0.406 203 H N 0.807 119.840 119.070 -0.063 0.000 2.319 203 H HA -0.257 4.299 4.556 -0.000 0.000 0.297 203 H C 2.216 177.499 175.328 -0.075 0.000 1.097 203 H CA 2.286 58.298 56.048 -0.061 0.000 1.285 203 H CB -0.294 29.404 29.762 -0.107 0.000 1.368 203 H HN 0.303 nan 8.280 nan 0.000 0.495 204 Q N -0.015 119.666 119.800 -0.199 0.000 2.112 204 Q HA -0.171 4.169 4.340 -0.000 0.000 0.206 204 Q C 1.991 177.807 176.000 -0.306 0.000 0.987 204 Q CA 2.323 57.964 55.803 -0.271 0.000 0.858 204 Q CB 0.097 28.733 28.738 -0.170 0.000 0.905 204 Q HN 0.528 nan 8.270 nan 0.000 0.420 205 K N -1.494 118.671 120.400 -0.391 0.000 2.166 205 K HA -0.055 4.265 4.320 -0.000 0.000 0.201 205 K C 0.862 177.015 176.600 -0.746 0.000 1.052 205 K CA 1.031 56.882 56.287 -0.728 0.000 0.969 205 K CB 0.375 32.111 32.500 -1.272 0.000 0.761 205 K HN 0.292 nan 8.250 nan 0.000 0.459 206 Y N -0.569 119.704 120.300 -0.045 0.000 2.563 206 Y HA 0.297 4.847 4.550 -0.000 0.000 0.250 206 Y C 0.952 176.844 175.900 -0.014 0.000 1.126 206 Y CA -0.213 57.874 58.100 -0.023 0.000 1.231 206 Y CB 1.160 39.617 38.460 -0.004 0.000 1.288 206 Y HN 0.195 nan 8.280 nan 0.000 0.537 207 G N 1.297 110.139 108.800 0.069 0.000 2.481 207 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.230 207 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.230 207 G C -0.681 174.372 174.900 0.256 0.000 1.210 207 G CA -0.848 44.307 45.100 0.091 0.000 0.936 207 G HN 0.105 nan 8.290 nan 0.000 0.583 208 K N 1.048 121.566 120.400 0.198 0.000 2.276 208 K HA 0.523 4.843 4.320 -0.000 0.000 0.283 208 K C 1.015 177.681 176.600 0.110 0.000 1.044 208 K CA 0.090 56.465 56.287 0.148 0.000 0.944 208 K CB 1.273 33.826 32.500 0.088 0.000 1.012 208 K HN 0.676 nan 8.250 nan 0.000 0.472 209 I N 0.066 120.700 120.570 0.107 0.000 3.110 209 I HA 0.237 4.407 4.170 -0.000 0.000 0.314 209 I C 0.481 176.634 176.117 0.059 0.000 1.020 209 I CA -0.538 60.814 61.300 0.086 0.000 1.169 209 I CB 0.928 38.999 38.000 0.119 0.000 1.437 209 I HN 0.653 nan 8.210 nan 0.000 0.595 210 N N 2.067 120.788 118.700 0.035 0.000 2.081 210 N HA 0.278 5.018 4.740 -0.000 0.000 0.230 210 N C -0.833 174.673 175.510 -0.005 0.000 1.351 210 N CA -0.285 52.774 53.050 0.014 0.000 0.840 210 N CB 0.372 38.862 38.487 0.005 0.000 1.189 210 N HN 0.754 nan 8.380 nan 0.000 0.503 211 M N 0.961 120.556 119.600 -0.008 0.000 2.386 211 M HA 0.463 4.943 4.480 -0.000 0.000 0.293 211 M C -1.972 174.306 176.300 -0.036 0.000 1.120 211 M CA -0.844 54.435 55.300 -0.035 0.000 0.909 211 M CB 3.080 35.646 32.600 -0.057 0.000 1.661 211 M HN 0.027 nan 8.290 nan 0.000 0.452 212 L N 3.360 124.545 121.223 -0.062 0.000 2.410 212 L HA 0.824 5.164 4.340 -0.000 0.000 0.270 212 L C -1.715 175.073 176.870 -0.136 0.000 0.983 212 L CA -0.552 54.224 54.840 -0.107 0.000 0.822 212 L CB 2.256 44.252 42.059 -0.105 0.000 1.285 212 L HN 0.516 nan 8.230 nan 0.000 0.409 213 V N 4.446 124.232 119.914 -0.213 0.000 2.443 213 V HA 0.353 4.473 4.120 -0.000 0.000 0.293 213 V C -0.668 175.296 176.094 -0.216 0.000 1.021 213 V CA -0.620 61.571 62.300 -0.182 0.000 0.848 213 V CB 1.295 33.006 31.823 -0.186 0.000 0.998 213 V HN 0.738 nan 8.190 nan 0.000 0.424 214 H N 3.883 122.844 119.070 -0.183 0.000 2.761 214 H HA 0.396 4.952 4.556 -0.000 0.000 0.284 214 H C -0.157 175.112 175.328 -0.098 0.000 1.105 214 H CA 0.192 56.155 56.048 -0.142 0.000 1.352 214 H CB 1.444 31.153 29.762 -0.088 0.000 1.423 214 H HN 0.637 nan 8.280 nan 0.000 0.464 215 S N 7.027 122.576 115.700 -0.251 0.000 2.327 215 S HA 0.331 4.801 4.470 -0.000 0.000 0.203 215 S C -1.143 173.375 174.600 -0.136 0.000 1.326 215 S CA -0.765 57.378 58.200 -0.095 0.000 1.248 215 S CB -1.047 62.121 63.200 -0.054 0.000 1.199 215 S HN 0.619 nan 8.310 nan 0.000 0.422 216 L N 0.028 121.141 121.223 -0.185 0.000 2.466 216 L HA 1.105 5.445 4.340 -0.000 0.000 0.258 216 L C -1.004 175.853 176.870 -0.022 0.000 0.973 216 L CA -0.805 53.944 54.840 -0.151 0.000 0.826 216 L CB 1.569 43.481 42.059 -0.246 0.000 1.372 216 L HN 0.193 nan 8.230 nan 0.000 0.409 217 A N 1.958 124.739 122.820 -0.065 0.000 2.520 217 A HA 0.826 5.146 4.320 -0.000 0.000 0.298 217 A C -1.554 175.946 177.584 -0.141 0.000 1.051 217 A CA -0.494 51.514 52.037 -0.049 0.000 0.690 217 A CB 1.611 20.613 19.000 0.003 0.000 1.281 217 A HN 0.909 nan 8.150 nan 0.000 0.402 218 N N -0.272 118.348 118.700 -0.133 0.000 2.369 218 N HA 0.624 5.364 4.740 -0.000 0.000 0.287 218 N C -1.109 174.326 175.510 -0.125 0.000 1.067 218 N CA -0.116 52.834 53.050 -0.167 0.000 0.888 218 N CB 1.971 40.320 38.487 -0.229 0.000 1.616 218 N HN 1.051 nan 8.380 nan 0.000 0.482 219 A N 2.752 125.498 122.820 -0.124 0.000 2.745 219 A HA 0.263 4.583 4.320 -0.000 0.000 0.301 219 A C 0.739 178.276 177.584 -0.079 0.000 1.188 219 A CA -0.513 51.457 52.037 -0.111 0.000 0.746 219 A CB 0.609 19.517 19.000 -0.152 0.000 1.207 219 A HN 0.825 nan 8.150 nan 0.000 0.432 220 K N 0.834 121.204 120.400 -0.050 0.000 2.148 220 K HA -0.234 4.086 4.320 -0.000 0.000 0.213 220 K C 0.580 177.172 176.600 -0.014 0.000 1.050 220 K CA 2.443 58.719 56.287 -0.019 0.000 0.932 220 K CB 0.071 32.572 32.500 0.002 0.000 0.717 220 K HN 0.825 nan 8.250 nan 0.000 0.462 221 E N 0.138 120.327 120.200 -0.019 0.000 2.609 221 E HA 0.020 4.370 4.350 -0.000 0.000 0.208 221 E C 0.813 177.398 176.600 -0.024 0.000 1.013 221 E CA -0.184 56.212 56.400 -0.006 0.000 1.093 221 E CB 0.810 30.518 29.700 0.014 0.000 1.129 221 E HN 0.016 nan 8.360 nan 0.000 0.450 222 V N 0.811 120.693 119.914 -0.054 0.000 2.546 222 V HA -0.341 3.779 4.120 -0.000 0.000 0.254 222 V C 2.214 178.294 176.094 -0.023 0.000 1.076 222 V CA 2.057 64.306 62.300 -0.086 0.000 1.087 222 V CB -0.057 31.687 31.823 -0.131 0.000 0.674 222 V HN 0.285 nan 8.190 nan 0.000 0.470 223 Q N 0.454 120.260 119.800 0.009 0.000 2.152 223 Q HA -0.145 4.195 4.340 -0.000 0.000 0.206 223 Q C 1.275 177.307 176.000 0.054 0.000 0.985 223 Q CA 1.672 57.502 55.803 0.045 0.000 0.863 223 Q CB -0.054 28.705 28.738 0.035 0.000 0.904 223 Q HN 0.645 nan 8.270 nan 0.000 0.422 224 K N 0.806 121.225 120.400 0.032 0.000 2.148 224 K HA 0.199 4.519 4.320 -0.000 0.000 0.239 224 K C -0.501 176.116 176.600 0.030 0.000 1.018 224 K CA -0.287 56.021 56.287 0.035 0.000 0.923 224 K CB 0.685 33.204 32.500 0.031 0.000 1.117 224 K HN 0.129 nan 8.250 nan 0.000 0.477 225 D N -0.538 119.880 120.400 0.030 0.000 2.387 225 D HA 0.059 4.699 4.640 -0.000 0.000 0.255 225 D C 1.035 177.357 176.300 0.037 0.000 1.081 225 D CA -0.674 53.342 54.000 0.025 0.000 0.994 225 D CB 0.667 41.477 40.800 0.016 0.000 1.127 225 D HN 0.282 nan 8.370 nan 0.000 0.513 226 L N -0.025 121.225 121.223 0.045 0.000 2.043 226 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 226 L C 2.194 179.100 176.870 0.060 0.000 1.075 226 L CA 1.226 56.111 54.840 0.075 0.000 0.752 226 L CB -0.297 41.812 42.059 0.084 0.000 0.891 226 L HN 0.552 nan 8.230 nan 0.000 0.432 227 L N -0.242 121.002 121.223 0.035 0.000 2.081 227 L HA -0.285 4.055 4.340 -0.000 0.000 0.212 227 L C 1.397 178.278 176.870 0.018 0.000 1.080 227 L CA 1.914 56.765 54.840 0.019 0.000 0.754 227 L CB -0.307 41.759 42.059 0.012 0.000 0.893 227 L HN 0.447 nan 8.230 nan 0.000 0.433 228 N N -1.636 117.079 118.700 0.025 0.000 2.314 228 N HA 0.007 4.747 4.740 -0.000 0.000 0.200 228 N C -0.245 175.283 175.510 0.031 0.000 1.135 228 N CA -0.132 52.931 53.050 0.023 0.000 0.835 228 N CB 0.384 38.886 38.487 0.023 0.000 0.989 228 N HN 0.145 nan 8.380 nan 0.000 0.478 229 T N 0.359 114.940 114.554 0.045 0.000 2.869 229 T HA 0.218 4.568 4.350 -0.000 0.000 0.295 229 T C 0.658 175.390 174.700 0.053 0.000 0.987 229 T CA -0.673 61.467 62.100 0.067 0.000 1.109 229 T CB 1.181 70.124 68.868 0.127 0.000 0.932 229 T HN 0.147 nan 8.240 nan 0.000 0.518 230 S N 2.736 118.469 115.700 0.055 0.000 2.632 230 S HA 0.334 4.804 4.470 -0.000 0.000 0.267 230 S C 1.312 175.947 174.600 0.058 0.000 1.276 230 S CA -0.951 57.272 58.200 0.038 0.000 0.998 230 S CB 1.308 64.528 63.200 0.033 0.000 0.953 230 S HN 0.765 nan 8.310 nan 0.000 0.547 231 R N 1.001 121.516 120.500 0.025 0.000 2.062 231 R HA -0.092 4.248 4.340 -0.000 0.000 0.231 231 R C 2.351 178.697 176.300 0.078 0.000 1.136 231 R CA 1.421 57.538 56.100 0.027 0.000 0.948 231 R CB -0.465 29.829 30.300 -0.009 0.000 0.845 231 R HN 0.806 nan 8.270 nan 0.000 0.430 232 K N 0.083 120.514 120.400 0.052 0.000 2.059 232 K HA -0.162 4.158 4.320 -0.000 0.000 0.212 232 K C 1.889 178.529 176.600 0.065 0.000 1.050 232 K CA 2.098 58.415 56.287 0.050 0.000 0.927 232 K CB -0.708 31.812 32.500 0.034 0.000 0.714 232 K HN 0.367 nan 8.250 nan 0.000 0.447 233 G N 0.009 108.851 108.800 0.070 0.000 2.446 233 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.217 233 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.217 233 G C 1.577 176.531 174.900 0.090 0.000 1.168 233 G CA 1.024 46.164 45.100 0.067 0.000 0.771 233 G HN 0.494 nan 8.290 nan 0.000 0.551 234 Y N 1.084 121.379 120.300 -0.008 0.000 2.165 234 Y HA -0.055 4.495 4.550 -0.000 0.000 0.286 234 Y C 2.599 178.496 175.900 -0.005 0.000 1.155 234 Y CA 1.510 59.605 58.100 -0.007 0.000 1.164 234 Y CB -0.123 38.335 38.460 -0.003 0.000 0.978 234 Y HN 0.111 nan 8.280 nan 0.000 0.513 235 L N -0.290 121.056 121.223 0.205 0.000 2.109 235 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 235 L C 2.421 179.306 176.870 0.026 0.000 1.086 235 L CA 1.417 56.329 54.840 0.120 0.000 0.760 235 L CB -0.789 41.340 42.059 0.115 0.000 0.910 235 L HN 0.316 nan 8.230 nan 0.000 0.437 236 D N 1.042 121.452 120.400 0.017 0.000 2.126 236 D HA -0.273 4.367 4.640 -0.000 0.000 0.190 236 D C 2.048 178.323 176.300 -0.041 0.000 1.001 236 D CA 1.933 55.926 54.000 -0.013 0.000 0.841 236 D CB 0.329 41.124 40.800 -0.007 0.000 0.949 236 D HN 0.288 nan 8.370 nan 0.000 0.446 237 A N 0.617 123.393 122.820 -0.074 0.000 1.883 237 A HA -0.152 4.167 4.320 -0.000 0.000 0.217 237 A C 2.646 180.165 177.584 -0.107 0.000 1.186 237 A CA 1.400 53.366 52.037 -0.118 0.000 0.624 237 A CB -0.928 17.957 19.000 -0.192 0.000 0.822 237 A HN 0.367 nan 8.150 nan 0.000 0.444 238 L N -0.870 120.275 121.223 -0.130 0.000 2.056 238 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 238 L C 2.927 179.815 176.870 0.030 0.000 1.078 238 L CA 1.576 56.377 54.840 -0.065 0.000 0.749 238 L CB -0.373 41.645 42.059 -0.068 0.000 0.901 238 L HN 0.473 nan 8.230 nan 0.000 0.433 239 S N -0.282 115.434 115.700 0.025 0.000 2.353 239 S HA -0.222 4.248 4.470 -0.000 0.000 0.222 239 S C 2.041 176.700 174.600 0.098 0.000 1.035 239 S CA 1.562 59.802 58.200 0.067 0.000 1.025 239 S CB -0.038 63.166 63.200 0.006 0.000 0.902 239 S HN 0.330 nan 8.310 nan 0.000 0.440 240 K N 0.289 120.705 120.400 0.026 0.000 2.103 240 K HA 0.086 4.406 4.320 -0.000 0.000 0.204 240 K C 2.230 178.865 176.600 0.059 0.000 1.052 240 K CA 1.442 57.736 56.287 0.012 0.000 0.945 240 K CB -0.131 32.331 32.500 -0.063 0.000 0.722 240 K HN 0.318 nan 8.250 nan 0.000 0.443 241 S N -0.082 115.645 115.700 0.044 0.000 2.483 241 S HA 0.078 4.548 4.470 -0.000 0.000 0.221 241 S C 1.696 176.332 174.600 0.059 0.000 1.030 241 S CA 0.295 58.540 58.200 0.076 0.000 0.925 241 S CB 0.500 63.714 63.200 0.022 0.000 0.795 241 S HN 0.101 nan 8.310 nan 0.000 0.511 242 S N -0.030 115.695 115.700 0.041 0.000 2.891 242 S HA 0.221 4.691 4.470 -0.000 0.000 0.247 242 S C 1.430 176.047 174.600 0.029 0.000 1.063 242 S CA -0.223 57.977 58.200 0.001 0.000 0.857 242 S CB -0.540 62.673 63.200 0.021 0.000 0.800 242 S HN 0.476 nan 8.310 nan 0.000 0.540 243 Y N 3.881 124.186 120.300 0.008 0.000 2.145 243 Y HA -0.189 4.361 4.550 -0.000 0.000 0.286 243 Y C 2.630 178.574 175.900 0.074 0.000 1.145 243 Y CA 1.630 59.752 58.100 0.037 0.000 1.148 243 Y CB -0.744 37.745 38.460 0.048 0.000 0.981 243 Y HN 0.366 nan 8.280 nan 0.000 0.507 244 S N 0.325 116.101 115.700 0.127 0.000 2.400 244 S HA -0.329 4.141 4.470 -0.000 0.000 0.234 244 S C 1.996 176.640 174.600 0.072 0.000 1.049 244 S CA 1.681 59.968 58.200 0.145 0.000 1.039 244 S CB -1.394 61.981 63.200 0.292 0.000 0.856 244 S HN 0.535 nan 8.310 nan 0.000 0.465 245 L N 1.625 122.794 121.223 -0.090 0.000 1.994 245 L HA 0.034 4.374 4.340 -0.000 0.000 0.208 245 L C 2.337 179.125 176.870 -0.137 0.000 1.071 245 L CA 1.701 56.419 54.840 -0.202 0.000 0.745 245 L CB -0.682 41.085 42.059 -0.486 0.000 0.892 245 L HN 0.376 nan 8.230 nan 0.000 0.431 246 I N -0.834 119.593 120.570 -0.237 0.000 2.118 246 I HA -0.383 3.787 4.170 -0.000 0.000 0.241 246 I C 2.732 178.704 176.117 -0.243 0.000 1.070 246 I CA 1.830 62.979 61.300 -0.252 0.000 1.327 246 I CB -0.683 37.098 38.000 -0.364 0.000 1.034 246 I HN 0.397 nan 8.210 nan 0.000 0.405 247 S N 0.588 116.047 115.700 -0.402 0.000 2.383 247 S HA -0.150 4.320 4.470 -0.000 0.000 0.229 247 S C 2.063 176.810 174.600 0.245 0.000 1.030 247 S CA 1.173 59.324 58.200 -0.082 0.000 1.002 247 S CB -0.287 62.923 63.200 0.018 0.000 0.829 247 S HN 0.297 nan 8.310 nan 0.000 0.467 248 L N 0.710 122.076 121.223 0.239 0.000 1.990 248 L HA -0.215 4.125 4.340 -0.000 0.000 0.213 248 L C 2.730 179.791 176.870 0.318 0.000 1.072 248 L CA 1.815 56.866 54.840 0.351 0.000 0.755 248 L CB -0.922 41.241 42.059 0.173 0.000 0.889 248 L HN 0.491 nan 8.230 nan 0.000 0.432 249 C N -0.591 118.783 119.300 0.124 0.000 2.413 249 C HA -0.213 4.247 4.460 -0.000 0.000 0.276 249 C C 2.847 177.850 174.990 0.022 0.000 1.236 249 C CA 0.867 59.921 59.018 0.060 0.000 1.735 249 C CB -0.791 26.950 27.740 0.001 0.000 2.031 249 C HN 0.449 nan 8.230 nan 0.000 0.474 250 K N -0.407 119.975 120.400 -0.030 0.000 2.009 250 K HA -0.187 4.133 4.320 -0.000 0.000 0.210 250 K C 1.915 178.384 176.600 -0.218 0.000 1.049 250 K CA 1.970 58.146 56.287 -0.185 0.000 0.929 250 K CB -0.337 31.968 32.500 -0.325 0.000 0.714 250 K HN 0.565 nan 8.250 nan 0.000 0.440 251 Y N -0.742 119.594 120.300 0.061 0.000 2.263 251 Y HA -0.101 4.449 4.550 -0.000 0.000 0.292 251 Y C 1.960 177.785 175.900 -0.125 0.000 1.130 251 Y CA 1.166 59.260 58.100 -0.010 0.000 1.179 251 Y CB -0.196 38.291 38.460 0.043 0.000 0.998 251 Y HN 0.046 nan 8.280 nan 0.000 0.532 252 F N -2.326 117.670 119.950 0.076 0.000 2.512 252 F HA -0.060 4.467 4.527 -0.000 0.000 0.296 252 F C 2.281 178.016 175.800 -0.108 0.000 1.110 252 F CA 0.334 58.329 58.000 -0.007 0.000 1.446 252 F CB -0.493 38.528 39.000 0.035 0.000 1.092 252 F HN -0.227 nan 8.300 nan 0.000 0.554 253 V N 0.769 120.661 119.914 -0.036 0.000 2.439 253 V HA -0.374 3.746 4.120 -0.000 0.000 0.253 253 V C 1.660 177.578 176.094 -0.294 0.000 1.074 253 V CA 2.394 64.529 62.300 -0.275 0.000 1.076 253 V CB -0.542 30.926 31.823 -0.592 0.000 0.664 253 V HN 0.420 nan 8.190 nan 0.000 0.461 254 N N -0.337 118.222 118.700 -0.235 0.000 2.409 254 N HA 0.033 4.773 4.740 -0.000 0.000 0.179 254 N C 1.268 176.623 175.510 -0.259 0.000 1.032 254 N CA 1.207 54.125 53.050 -0.220 0.000 0.898 254 N CB 0.007 38.382 38.487 -0.188 0.000 0.971 254 N HN 0.724 nan 8.380 nan 0.000 0.441 255 I N -2.292 118.116 120.570 -0.270 0.000 3.856 255 I HA 0.338 4.508 4.170 -0.000 0.000 0.333 255 I C -0.533 175.528 176.117 -0.095 0.000 1.525 255 I CA -0.226 60.889 61.300 -0.307 0.000 1.173 255 I CB 0.114 37.882 38.000 -0.387 0.000 1.175 255 I HN -0.145 nan 8.210 nan 0.000 0.424 256 M N 1.308 120.868 119.600 -0.067 0.000 2.508 256 M HA 0.496 4.976 4.480 -0.000 0.000 0.327 256 M C -0.041 176.255 176.300 -0.008 0.000 1.160 256 M CA -0.720 54.574 55.300 -0.009 0.000 0.980 256 M CB 1.920 34.521 32.600 0.002 0.000 1.693 256 M HN 0.018 nan 8.290 nan 0.000 0.452 257 K N 1.695 122.103 120.400 0.013 0.000 2.230 257 K HA 0.335 4.654 4.320 -0.000 0.000 0.253 257 K C -2.447 174.165 176.600 0.020 0.000 1.008 257 K CA -1.228 55.070 56.287 0.018 0.000 0.910 257 K CB -0.069 32.441 32.500 0.018 0.000 0.994 257 K HN 0.280 nan 8.250 nan 0.000 0.495 258 P HA 0.097 nan 4.420 nan 0.000 0.274 258 P C -0.688 176.622 177.300 0.018 0.000 1.246 258 P CA -0.038 63.083 63.100 0.035 0.000 0.795 258 P CB 0.529 32.251 31.700 0.037 0.000 1.006 259 Q N -2.540 117.270 119.800 0.016 0.000 2.416 259 Q HA -0.149 4.191 4.340 -0.000 0.000 0.235 259 Q C -0.136 175.857 176.000 -0.012 0.000 0.773 259 Q CA 0.579 56.381 55.803 -0.002 0.000 1.286 259 Q CB -2.299 26.435 28.738 -0.007 0.000 1.556 259 Q HN 0.444 nan 8.270 nan 0.000 0.650 260 S N 0.065 115.762 115.700 -0.004 0.000 2.580 260 S HA 0.344 4.814 4.470 -0.000 0.000 0.266 260 S C 0.140 174.725 174.600 -0.024 0.000 1.354 260 S CA 0.034 58.226 58.200 -0.013 0.000 1.008 260 S CB 1.603 64.802 63.200 -0.002 0.000 0.898 260 S HN 0.333 nan 8.310 nan 0.000 0.555 261 S N 0.161 115.839 115.700 -0.036 0.000 2.541 261 S HA 0.690 5.160 4.470 -0.000 0.000 0.280 261 S C -1.173 173.398 174.600 -0.048 0.000 1.112 261 S CA -0.777 57.394 58.200 -0.049 0.000 0.925 261 S CB 0.348 63.502 63.200 -0.078 0.000 1.067 261 S HN 0.511 nan 8.310 nan 0.000 0.479 262 I N 4.881 125.424 120.570 -0.045 0.000 2.474 262 I HA 0.606 4.776 4.170 -0.000 0.000 0.294 262 I C -0.231 175.856 176.117 -0.051 0.000 1.005 262 I CA -0.835 60.436 61.300 -0.048 0.000 1.113 262 I CB 1.802 39.780 38.000 -0.037 0.000 1.289 262 I HN 0.735 nan 8.210 nan 0.000 0.436 263 I N 1.916 122.454 120.570 -0.054 0.000 3.322 263 I HA 0.920 5.090 4.170 -0.000 0.000 0.313 263 I C -0.749 175.353 176.117 -0.024 0.000 1.129 263 I CA -0.518 60.754 61.300 -0.047 0.000 0.963 263 I CB 2.528 40.496 38.000 -0.052 0.000 1.273 263 I HN 0.575 nan 8.210 nan 0.000 0.473 264 S N 1.969 117.654 115.700 -0.024 0.000 2.548 264 S HA 0.662 5.132 4.470 -0.000 0.000 0.278 264 S C -1.399 173.191 174.600 -0.017 0.000 1.150 264 S CA -0.774 57.432 58.200 0.009 0.000 0.907 264 S CB 1.322 64.483 63.200 -0.065 0.000 1.108 264 S HN 0.616 nan 8.310 nan 0.000 0.459 265 L N 2.173 123.409 121.223 0.022 0.000 2.307 265 L HA 0.834 5.174 4.340 -0.000 0.000 0.282 265 L C 0.633 177.505 176.870 0.003 0.000 1.051 265 L CA 0.414 55.238 54.840 -0.026 0.000 0.804 265 L CB 1.504 43.550 42.059 -0.023 0.000 1.197 265 L HN 1.064 nan 8.230 nan 0.000 0.431 266 T N 2.041 116.578 114.554 -0.029 0.000 2.831 266 T HA 0.623 4.973 4.350 -0.000 0.000 0.287 266 T C -1.782 172.978 174.700 0.100 0.000 1.070 266 T CA -0.336 61.776 62.100 0.019 0.000 1.010 266 T CB 1.082 69.923 68.868 -0.046 0.000 1.264 266 T HN 0.321 nan 8.240 nan 0.000 0.532 267 Y N 0.299 120.568 120.300 -0.051 0.000 2.524 267 Y HA 0.437 4.987 4.550 -0.000 0.000 0.347 267 Y C 0.708 176.589 175.900 -0.031 0.000 1.005 267 Y CA -1.153 56.900 58.100 -0.077 0.000 1.025 267 Y CB 1.620 39.966 38.460 -0.190 0.000 1.275 267 Y HN 0.921 nan 8.280 nan 0.000 0.460 268 H N 3.441 122.102 119.070 -0.682 0.000 2.541 268 H HA 0.001 4.557 4.556 -0.000 0.000 0.289 268 H C 1.654 176.658 175.328 -0.540 0.000 1.054 268 H CA 1.502 57.284 56.048 -0.444 0.000 1.250 268 H CB 0.083 29.667 29.762 -0.297 0.000 1.369 268 H HN 0.707 nan 8.280 nan 0.000 0.578 269 A N -0.414 121.898 122.820 -0.847 0.000 2.178 269 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 269 A C 2.450 179.904 177.584 -0.217 0.000 1.157 269 A CA 1.397 53.128 52.037 -0.511 0.000 0.689 269 A CB -0.594 18.044 19.000 -0.604 0.000 0.787 269 A HN 0.587 nan 8.150 nan 0.000 0.465 270 S N -1.827 113.764 115.700 -0.180 0.000 2.478 270 S HA -0.029 4.441 4.470 -0.000 0.000 0.222 270 S C 1.707 176.236 174.600 -0.118 0.000 1.008 270 S CA 0.711 58.867 58.200 -0.073 0.000 0.928 270 S CB -0.028 63.161 63.200 -0.019 0.000 0.781 270 S HN 0.491 nan 8.310 nan 0.000 0.518 271 Q N 0.811 120.464 119.800 -0.245 0.000 2.304 271 Q HA 0.393 4.732 4.340 -0.000 0.000 0.204 271 Q C 0.037 175.846 176.000 -0.318 0.000 0.936 271 Q CA 0.926 56.574 55.803 -0.259 0.000 0.878 271 Q CB 0.138 28.718 28.738 -0.264 0.000 0.983 271 Q HN 0.417 nan 8.270 nan 0.000 0.516 272 K N 0.462 120.561 120.400 -0.502 0.000 2.375 272 K HA 0.366 4.686 4.320 -0.000 0.000 0.249 272 K C -0.813 175.644 176.600 -0.238 0.000 0.942 272 K CA -0.827 55.264 56.287 -0.327 0.000 0.806 272 K CB 2.858 35.159 32.500 -0.331 0.000 1.227 272 K HN -0.054 nan 8.250 nan 0.000 0.430 273 V N 2.413 122.252 119.914 -0.126 0.000 2.470 273 V HA 0.193 4.313 4.120 -0.000 0.000 0.276 273 V C -0.373 175.676 176.094 -0.074 0.000 1.040 273 V CA -0.453 61.800 62.300 -0.078 0.000 1.008 273 V CB 0.905 32.706 31.823 -0.037 0.000 0.990 273 V HN 0.471 nan 8.190 nan 0.000 0.477 274 V N 7.973 127.855 119.914 -0.054 0.000 2.347 274 V HA 0.701 4.821 4.120 -0.000 0.000 0.280 274 V C -2.379 173.717 176.094 0.003 0.000 1.021 274 V CA -2.037 60.251 62.300 -0.021 0.000 0.847 274 V CB 1.209 33.037 31.823 0.007 0.000 0.990 274 V HN 0.920 nan 8.190 nan 0.000 0.444 275 P HA 0.447 nan 4.420 nan 0.000 0.268 275 P C 0.986 178.154 177.300 -0.219 0.000 1.205 275 P CA 1.316 64.348 63.100 -0.113 0.000 0.771 275 P CB 1.135 32.746 31.700 -0.148 0.000 0.858 276 G N 1.785 110.468 108.800 -0.194 0.000 2.258 276 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.233 276 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.233 276 G C 0.148 175.045 174.900 -0.005 0.000 1.006 276 G CA -0.298 44.637 45.100 -0.275 0.000 0.620 276 G HN 0.538 nan 8.290 nan 0.000 0.511 277 Y N 3.664 123.937 120.300 -0.045 0.000 2.734 277 Y HA 0.489 5.039 4.550 -0.000 0.000 0.353 277 Y C 1.338 177.257 175.900 0.032 0.000 1.244 277 Y CA 0.276 58.402 58.100 0.042 0.000 1.950 277 Y CB -0.496 38.036 38.460 0.120 0.000 2.028 277 Y HN 0.393 nan 8.280 nan 0.000 0.421 278 G N 0.301 109.045 108.800 -0.093 0.000 2.574 278 G HA2 0.415 4.375 3.960 -0.000 0.000 0.248 278 G HA3 0.415 4.375 3.960 -0.000 0.000 0.248 278 G C 0.932 175.747 174.900 -0.141 0.000 1.422 278 G CA -0.325 44.732 45.100 -0.072 0.000 1.051 278 G HN 0.914 nan 8.290 nan 0.000 0.560 279 G N -2.211 106.552 108.800 -0.062 0.000 2.189 279 G HA2 0.196 4.156 3.960 -0.000 0.000 0.267 279 G HA3 0.196 4.156 3.960 -0.000 0.000 0.267 279 G C 1.524 176.372 174.900 -0.086 0.000 0.975 279 G CA 1.350 46.413 45.100 -0.061 0.000 0.644 279 G HN 2.532 nan 8.290 nan 0.000 0.537 280 G N -1.554 107.188 108.800 -0.097 0.000 2.159 280 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.227 280 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.227 280 G C 1.188 175.942 174.900 -0.244 0.000 0.986 280 G CA 0.973 45.940 45.100 -0.223 0.000 0.651 280 G HN 0.587 nan 8.290 nan 0.000 0.523 281 M N 1.723 121.189 119.600 -0.225 0.000 2.065 281 M HA -0.109 4.371 4.480 -0.000 0.000 0.259 281 M C 2.974 179.316 176.300 0.069 0.000 1.069 281 M CA 2.589 57.764 55.300 -0.209 0.000 1.110 281 M CB -1.449 30.749 32.600 -0.670 0.000 1.328 281 M HN 0.834 nan 8.290 nan 0.000 0.405 282 S N 0.041 115.856 115.700 0.190 0.000 2.359 282 S HA -0.178 4.292 4.470 -0.000 0.000 0.223 282 S C 2.073 176.744 174.600 0.118 0.000 1.039 282 S CA 2.176 60.553 58.200 0.297 0.000 1.042 282 S CB -0.693 62.657 63.200 0.250 0.000 0.915 282 S HN 0.473 nan 8.310 nan 0.000 0.439 283 S N 2.890 118.614 115.700 0.039 0.000 2.377 283 S HA -0.112 4.358 4.470 -0.000 0.000 0.224 283 S C 2.435 177.007 174.600 -0.047 0.000 1.042 283 S CA 1.502 59.695 58.200 -0.011 0.000 1.086 283 S CB -1.398 61.714 63.200 -0.147 0.000 0.995 283 S HN 0.927 nan 8.310 nan 0.000 0.428 284 A N 2.034 124.785 122.820 -0.116 0.000 1.903 284 A HA -0.239 4.080 4.320 -0.000 0.000 0.219 284 A C 2.085 179.672 177.584 0.005 0.000 1.191 284 A CA 1.814 53.808 52.037 -0.072 0.000 0.638 284 A CB -0.501 18.446 19.000 -0.089 0.000 0.823 284 A HN 0.303 nan 8.150 nan 0.000 0.451 285 K N -0.467 119.971 120.400 0.062 0.000 2.103 285 K HA 0.091 4.411 4.320 -0.000 0.000 0.204 285 K C 2.295 178.914 176.600 0.032 0.000 1.052 285 K CA 1.159 57.489 56.287 0.072 0.000 0.945 285 K CB -0.957 31.630 32.500 0.146 0.000 0.722 285 K HN 0.467 nan 8.250 nan 0.000 0.443 286 A N 1.800 124.639 122.820 0.031 0.000 1.873 286 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 286 A C 2.448 180.040 177.584 0.013 0.000 1.193 286 A CA 2.578 54.625 52.037 0.018 0.000 0.629 286 A CB -0.787 18.227 19.000 0.024 0.000 0.826 286 A HN 0.310 nan 8.150 nan 0.000 0.447 287 A N -0.715 122.114 122.820 0.015 0.000 1.877 287 A HA -0.026 4.293 4.320 -0.000 0.000 0.216 287 A C 2.186 179.770 177.584 -0.001 0.000 1.186 287 A CA 1.673 53.720 52.037 0.017 0.000 0.620 287 A CB -0.751 18.265 19.000 0.027 0.000 0.822 287 A HN 0.758 nan 8.150 nan 0.000 0.443 288 L N 0.057 121.270 121.223 -0.016 0.000 1.997 288 L HA -0.268 4.072 4.340 -0.000 0.000 0.216 288 L C 2.329 179.174 176.870 -0.042 0.000 1.074 288 L CA 2.658 57.468 54.840 -0.049 0.000 0.763 288 L CB -0.465 41.558 42.059 -0.061 0.000 0.890 288 L HN 0.543 nan 8.230 nan 0.000 0.434 289 E N -1.398 118.786 120.200 -0.027 0.000 2.153 289 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 289 E C 2.233 178.821 176.600 -0.019 0.000 0.988 289 E CA 1.230 57.613 56.400 -0.029 0.000 0.811 289 E CB -0.095 29.593 29.700 -0.021 0.000 0.746 289 E HN 0.611 nan 8.360 nan 0.000 0.466 290 S N 0.655 116.350 115.700 -0.009 0.000 2.371 290 S HA -0.124 4.346 4.470 -0.000 0.000 0.221 290 S C 1.523 176.120 174.600 -0.005 0.000 1.036 290 S CA 0.918 59.115 58.200 -0.005 0.000 0.965 290 S CB -0.078 63.124 63.200 0.003 0.000 0.845 290 S HN 0.106 nan 8.310 nan 0.000 0.475 291 D N 1.252 121.650 120.400 -0.003 0.000 2.133 291 D HA -0.106 4.533 4.640 -0.000 0.000 0.195 291 D C 1.968 178.263 176.300 -0.007 0.000 0.997 291 D CA 1.614 55.616 54.000 0.002 0.000 0.840 291 D CB -1.148 39.648 40.800 -0.006 0.000 0.947 291 D HN 0.392 nan 8.370 nan 0.000 0.452 292 T N 0.754 115.293 114.554 -0.026 0.000 2.680 292 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 292 T C 2.011 176.705 174.700 -0.009 0.000 1.033 292 T CA 1.387 63.471 62.100 -0.027 0.000 1.152 292 T CB 0.005 68.848 68.868 -0.041 0.000 0.859 292 T HN 0.184 nan 8.240 nan 0.000 0.452 293 R N -0.101 120.394 120.500 -0.008 0.000 2.064 293 R HA -0.026 4.314 4.340 -0.000 0.000 0.228 293 R C 2.542 178.842 176.300 0.001 0.000 1.144 293 R CA 1.307 57.404 56.100 -0.004 0.000 0.932 293 R CB -0.829 29.462 30.300 -0.015 0.000 0.833 293 R HN 0.218 nan 8.270 nan 0.000 0.429 294 V N 1.775 121.679 119.914 -0.016 0.000 2.380 294 V HA -0.261 3.859 4.120 -0.000 0.000 0.251 294 V C 2.311 178.407 176.094 0.002 0.000 1.063 294 V CA 1.697 63.972 62.300 -0.041 0.000 1.055 294 V CB -0.451 31.356 31.823 -0.026 0.000 0.657 294 V HN 0.297 nan 8.190 nan 0.000 0.455 295 L N -0.222 121.031 121.223 0.050 0.000 2.056 295 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 295 L C 2.726 179.642 176.870 0.077 0.000 1.078 295 L CA 1.413 56.308 54.840 0.092 0.000 0.749 295 L CB -0.764 41.328 42.059 0.056 0.000 0.901 295 L HN 0.336 nan 8.230 nan 0.000 0.433 296 A N -0.551 122.298 122.820 0.048 0.000 1.948 296 A HA -0.319 4.001 4.320 -0.000 0.000 0.220 296 A C 2.180 179.799 177.584 0.057 0.000 1.177 296 A CA 2.061 54.124 52.037 0.043 0.000 0.636 296 A CB -0.916 18.102 19.000 0.030 0.000 0.815 296 A HN 0.546 nan 8.150 nan 0.000 0.449 297 Y N -0.262 119.990 120.300 -0.080 0.000 2.153 297 Y HA -0.195 4.354 4.550 -0.000 0.000 0.289 297 Y C 2.569 178.429 175.900 -0.067 0.000 1.127 297 Y CA 2.123 60.156 58.100 -0.112 0.000 1.131 297 Y CB -0.400 37.938 38.460 -0.203 0.000 0.995 297 Y HN 0.445 nan 8.280 nan 0.000 0.505 298 H N 0.395 119.462 119.070 -0.005 0.000 2.293 298 H HA -0.136 4.420 4.556 -0.000 0.000 0.300 298 H C 2.422 177.717 175.328 -0.055 0.000 1.082 298 H CA 2.054 58.047 56.048 -0.091 0.000 1.308 298 H CB -0.747 29.062 29.762 0.078 0.000 1.375 298 H HN 0.386 nan 8.280 nan 0.000 0.495 299 L N -0.140 121.189 121.223 0.177 0.000 2.131 299 L HA -0.091 4.249 4.340 -0.000 0.000 0.210 299 L C 2.693 179.626 176.870 0.105 0.000 1.092 299 L CA 1.040 56.004 54.840 0.207 0.000 0.759 299 L CB -0.613 41.529 42.059 0.138 0.000 0.903 299 L HN 0.301 nan 8.230 nan 0.000 0.435 300 G N -0.629 108.170 108.800 -0.001 0.000 2.395 300 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.214 300 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.214 300 G C 1.762 176.604 174.900 -0.097 0.000 1.177 300 G CA 0.033 45.110 45.100 -0.038 0.000 0.794 300 G HN 0.090 nan 8.290 nan 0.000 0.532 301 R N 0.874 121.247 120.500 -0.211 0.000 2.057 301 R HA 0.023 4.363 4.340 -0.000 0.000 0.229 301 R C 2.319 178.488 176.300 -0.219 0.000 1.136 301 R CA 1.336 57.289 56.100 -0.245 0.000 0.952 301 R CB -1.228 28.821 30.300 -0.419 0.000 0.848 301 R HN 0.493 nan 8.270 nan 0.000 0.430 302 N N -0.253 118.281 118.700 -0.276 0.000 2.048 302 N HA -0.158 4.582 4.740 -0.000 0.000 0.193 302 N C 1.385 176.616 175.510 -0.465 0.000 1.061 302 N CA 1.426 54.184 53.050 -0.487 0.000 0.849 302 N CB -0.322 37.664 38.487 -0.836 0.000 1.044 302 N HN 0.211 nan 8.380 nan 0.000 0.429 303 Y N -0.178 120.096 120.300 -0.045 0.000 2.466 303 Y HA 0.220 4.770 4.550 -0.000 0.000 0.272 303 Y C 0.344 176.225 175.900 -0.032 0.000 1.169 303 Y CA -0.324 57.756 58.100 -0.033 0.000 1.285 303 Y CB -0.396 38.049 38.460 -0.025 0.000 1.078 303 Y HN 0.101 nan 8.280 nan 0.000 0.523 304 N N 0.690 119.429 118.700 0.065 0.000 2.735 304 N HA -0.210 4.530 4.740 -0.000 0.000 0.248 304 N C -0.914 174.624 175.510 0.047 0.000 1.083 304 N CA 0.327 53.397 53.050 0.032 0.000 0.703 304 N CB -1.228 37.267 38.487 0.013 0.000 1.005 304 N HN 0.368 nan 8.380 nan 0.000 0.550 305 I N 0.354 120.969 120.570 0.075 0.000 2.498 305 I HA 0.331 4.501 4.170 -0.000 0.000 0.301 305 I C 0.850 176.980 176.117 0.022 0.000 0.984 305 I CA -0.754 60.573 61.300 0.045 0.000 1.204 305 I CB 1.546 39.578 38.000 0.052 0.000 1.362 305 I HN 0.027 nan 8.210 nan 0.000 0.471 306 R N 4.823 125.321 120.500 -0.004 0.000 2.540 306 R HA 0.707 5.047 4.340 -0.000 0.000 0.287 306 R C -0.899 175.390 176.300 -0.019 0.000 0.980 306 R CA -0.766 55.325 56.100 -0.015 0.000 0.966 306 R CB 2.395 32.673 30.300 -0.038 0.000 1.106 306 R HN 0.540 nan 8.270 nan 0.000 0.480 307 I N 1.670 122.231 120.570 -0.015 0.000 2.569 307 I HA 0.389 4.559 4.170 -0.000 0.000 0.290 307 I C -1.375 174.726 176.117 -0.027 0.000 1.088 307 I CA -0.575 60.712 61.300 -0.022 0.000 1.047 307 I CB 1.679 39.671 38.000 -0.014 0.000 1.237 307 I HN 0.617 nan 8.210 nan 0.000 0.421 308 N N 3.409 122.087 118.700 -0.037 0.000 2.831 308 N HA 0.502 5.242 4.740 -0.000 0.000 0.276 308 N C -1.477 174.003 175.510 -0.050 0.000 1.416 308 N CA -0.497 52.530 53.050 -0.038 0.000 0.799 308 N CB 2.351 40.820 38.487 -0.032 0.000 1.554 308 N HN 0.517 nan 8.380 nan 0.000 0.541 309 T N 0.217 114.735 114.554 -0.060 0.000 2.916 309 T HA 0.636 4.986 4.350 -0.000 0.000 0.305 309 T C -1.274 173.358 174.700 -0.113 0.000 1.119 309 T CA -0.497 61.554 62.100 -0.082 0.000 1.008 309 T CB 0.649 69.465 68.868 -0.087 0.000 1.129 309 T HN 0.272 nan 8.240 nan 0.000 0.480 310 I N 3.240 123.734 120.570 -0.127 0.000 2.355 310 I HA 0.346 4.516 4.170 -0.000 0.000 0.288 310 I C 0.271 176.259 176.117 -0.215 0.000 0.999 310 I CA -0.714 60.490 61.300 -0.161 0.000 1.163 310 I CB 1.891 39.806 38.000 -0.141 0.000 1.316 310 I HN 0.470 nan 8.210 nan 0.000 0.454 311 S N 5.366 120.871 115.700 -0.325 0.000 2.411 311 S HA 0.627 5.097 4.470 -0.000 0.000 0.294 311 S C -0.026 174.478 174.600 -0.160 0.000 1.115 311 S CA -0.520 57.459 58.200 -0.368 0.000 1.071 311 S CB 0.405 62.971 63.200 -1.056 0.000 0.967 311 S HN 0.659 nan 8.310 nan 0.000 0.488 312 A N 4.100 126.889 122.820 -0.053 0.000 2.312 312 A HA 0.794 5.114 4.320 -0.000 0.000 0.326 312 A C 0.779 178.457 177.584 0.156 0.000 1.172 312 A CA -0.402 51.599 52.037 -0.060 0.000 0.821 312 A CB 0.646 19.441 19.000 -0.343 0.000 1.166 312 A HN 0.873 nan 8.150 nan 0.000 0.493 313 G N 0.747 109.642 108.800 0.159 0.000 2.631 313 G HA2 0.501 4.461 3.960 -0.000 0.000 0.271 313 G HA3 0.501 4.461 3.960 -0.000 0.000 0.271 313 G C -2.690 172.338 174.900 0.214 0.000 1.302 313 G CA -0.988 44.242 45.100 0.216 0.000 1.002 313 G HN 0.559 nan 8.290 nan 0.000 0.519 314 P HA 0.455 nan 4.420 nan 0.000 0.290 314 P C -1.011 176.330 177.300 0.068 0.000 1.276 314 P CA -0.547 62.594 63.100 0.069 0.000 0.808 314 P CB 1.680 33.406 31.700 0.044 0.000 0.966 315 L N 2.259 123.480 121.223 -0.003 0.000 2.408 315 L HA 0.470 4.810 4.340 -0.000 0.000 0.268 315 L C 0.290 177.084 176.870 -0.127 0.000 0.986 315 L CA -0.750 54.025 54.840 -0.109 0.000 0.820 315 L CB 2.117 43.947 42.059 -0.383 0.000 1.303 315 L HN 0.176 nan 8.230 nan 0.000 0.411 316 K N 2.749 123.089 120.400 -0.101 0.000 3.000 316 K HA 0.205 4.525 4.320 -0.000 0.000 0.265 316 K C -0.007 176.530 176.600 -0.105 0.000 1.260 316 K CA -0.031 56.206 56.287 -0.084 0.000 1.209 316 K CB -0.275 32.190 32.500 -0.059 0.000 1.484 316 K HN 0.753 nan 8.250 nan 0.000 0.283 317 S N -0.025 115.592 115.700 -0.139 0.000 2.608 317 S HA 0.080 4.550 4.470 -0.000 0.000 0.261 317 S C 1.269 175.817 174.600 -0.088 0.000 1.314 317 S CA -0.790 57.327 58.200 -0.138 0.000 0.992 317 S CB 1.494 64.588 63.200 -0.176 0.000 0.935 317 S HN 0.535 nan 8.310 nan 0.000 0.564 318 R N 0.687 121.141 120.500 -0.076 0.000 2.105 318 R HA -0.140 4.200 4.340 -0.000 0.000 0.239 318 R C 2.143 178.419 176.300 -0.041 0.000 1.135 318 R CA 1.854 57.924 56.100 -0.049 0.000 0.967 318 R CB -1.452 28.826 30.300 -0.037 0.000 0.861 318 R HN 0.861 nan 8.270 nan 0.000 0.442 319 A N 0.203 122.993 122.820 -0.051 0.000 1.970 319 A HA 0.094 4.413 4.320 -0.000 0.000 0.216 319 A C 2.300 179.863 177.584 -0.035 0.000 1.170 319 A CA 1.209 53.218 52.037 -0.046 0.000 0.645 319 A CB -0.407 18.558 19.000 -0.059 0.000 0.816 319 A HN 0.454 nan 8.150 nan 0.000 0.447 320 A N -1.044 121.753 122.820 -0.038 0.000 1.930 320 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 320 A C 2.218 179.793 177.584 -0.015 0.000 1.175 320 A CA 2.075 54.099 52.037 -0.021 0.000 0.627 320 A CB -1.152 17.824 19.000 -0.040 0.000 0.815 320 A HN 0.367 nan 8.150 nan 0.000 0.443 321 T N 0.202 114.737 114.554 -0.031 0.000 2.803 321 T HA -0.057 4.293 4.350 -0.000 0.000 0.269 321 T C 2.084 176.770 174.700 -0.023 0.000 1.052 321 T CA 1.458 63.538 62.100 -0.032 0.000 1.136 321 T CB -0.316 68.531 68.868 -0.034 0.000 0.864 321 T HN 0.588 nan 8.240 nan 0.000 0.467 322 A N 0.865 123.675 122.820 -0.016 0.000 1.968 322 A HA 0.051 4.371 4.320 -0.000 0.000 0.217 322 A C 2.137 179.721 177.584 -0.000 0.000 1.169 322 A CA 0.784 52.816 52.037 -0.009 0.000 0.638 322 A CB -0.578 18.416 19.000 -0.011 0.000 0.812 322 A HN 0.517 nan 8.150 nan 0.000 0.446 323 I N 0.505 121.083 120.570 0.013 0.000 2.044 323 I HA -0.369 3.801 4.170 -0.000 0.000 0.234 323 I C 1.159 177.318 176.117 0.070 0.000 1.031 323 I CA 1.388 62.720 61.300 0.054 0.000 1.305 323 I CB -1.488 36.578 38.000 0.110 0.000 1.026 323 I HN 0.662 nan 8.210 nan 0.000 0.392 367 T N -1.999 112.376 114.554 -0.298 0.000 0.554 367 T HA -0.295 4.055 4.350 -0.000 0.000 0.772 367 T C -0.140 174.376 174.700 -0.308 0.000 0.992 367 T CA 0.889 62.802 62.100 -0.311 0.000 4.069 367 T CB -1.160 67.606 68.868 -0.171 0.000 2.298 367 T HN 0.564 nan 8.240 nan 0.000 0.397 368 F N 2.253 122.188 119.950 -0.025 0.000 2.451 368 F HA 0.159 4.686 4.527 -0.000 0.000 0.299 368 F C 2.219 178.053 175.800 0.057 0.000 1.101 368 F CA 0.476 58.503 58.000 0.046 0.000 1.436 368 F CB -0.531 38.522 39.000 0.087 0.000 1.074 368 F HN 0.705 nan 8.300 nan 0.000 0.553 369 I N 0.026 120.669 120.570 0.122 0.000 2.406 369 I HA -0.195 3.975 4.170 -0.000 0.000 0.249 369 I C 2.019 178.130 176.117 -0.010 0.000 1.122 369 I CA 1.521 62.853 61.300 0.053 0.000 1.431 369 I CB -0.532 37.471 38.000 0.005 0.000 1.087 369 I HN -0.081 nan 8.210 nan 0.000 0.424 370 D N -0.433 119.897 120.400 -0.117 0.000 2.117 370 D HA -0.266 4.374 4.640 -0.000 0.000 0.197 370 D C 1.977 178.205 176.300 -0.121 0.000 0.987 370 D CA 1.574 55.455 54.000 -0.199 0.000 0.829 370 D CB -0.366 40.164 40.800 -0.449 0.000 0.961 370 D HN 0.482 nan 8.370 nan 0.000 0.460 371 Y N 1.538 121.716 120.300 -0.203 0.000 2.242 371 Y HA -0.106 4.444 4.550 -0.000 0.000 0.291 371 Y C 2.219 178.210 175.900 0.151 0.000 1.137 371 Y CA 1.546 59.681 58.100 0.058 0.000 1.181 371 Y CB -0.274 38.308 38.460 0.203 0.000 0.989 371 Y HN -0.068 nan 8.280 nan 0.000 0.527 372 A N 0.670 123.530 122.820 0.066 0.000 1.902 372 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 372 A C 2.289 179.877 177.584 0.008 0.000 1.181 372 A CA 1.971 54.017 52.037 0.015 0.000 0.623 372 A CB -1.105 17.964 19.000 0.115 0.000 0.818 372 A HN 0.569 nan 8.150 nan 0.000 0.443 373 I N -0.902 119.675 120.570 0.011 0.000 2.226 373 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 373 I C 2.556 178.673 176.117 0.000 0.000 1.100 373 I CA 1.669 62.979 61.300 0.016 0.000 1.374 373 I CB -0.409 37.594 38.000 0.004 0.000 1.057 373 I HN 0.327 nan 8.210 nan 0.000 0.413 374 E N 0.792 120.980 120.200 -0.019 0.000 2.023 374 E HA -0.283 4.067 4.350 -0.000 0.000 0.196 374 E C 2.082 178.648 176.600 -0.058 0.000 1.003 374 E CA 1.786 58.176 56.400 -0.018 0.000 0.809 374 E CB -0.497 29.234 29.700 0.053 0.000 0.755 374 E HN 0.438 nan 8.360 nan 0.000 0.449 375 Y N 0.394 120.552 120.300 -0.236 0.000 2.070 375 Y HA -0.280 4.270 4.550 -0.000 0.000 0.280 375 Y C 2.773 178.675 175.900 0.003 0.000 1.148 375 Y CA 2.257 60.293 58.100 -0.107 0.000 1.125 375 Y CB -0.817 37.493 38.460 -0.251 0.000 0.975 375 Y HN 0.123 nan 8.280 nan 0.000 0.492 376 S N -0.170 115.645 115.700 0.193 0.000 2.359 376 S HA -0.298 4.172 4.470 -0.000 0.000 0.223 376 S C 1.899 176.515 174.600 0.027 0.000 1.039 376 S CA 2.087 60.374 58.200 0.144 0.000 1.042 376 S CB -0.500 62.779 63.200 0.132 0.000 0.915 376 S HN 0.668 nan 8.310 nan 0.000 0.439 377 E N -0.121 120.066 120.200 -0.023 0.000 2.274 377 E HA -0.091 4.259 4.350 -0.000 0.000 0.194 377 E C 2.024 178.535 176.600 -0.148 0.000 0.996 377 E CA 0.854 57.218 56.400 -0.060 0.000 0.840 377 E CB -0.014 29.660 29.700 -0.044 0.000 0.772 377 E HN 0.400 nan 8.360 nan 0.000 0.491 378 K N -0.478 119.753 120.400 -0.282 0.000 2.155 378 K HA -0.104 4.216 4.320 -0.000 0.000 0.203 378 K C 0.777 176.982 176.600 -0.658 0.000 1.052 378 K CA 1.294 57.234 56.287 -0.578 0.000 0.948 378 K CB 0.168 32.096 32.500 -0.953 0.000 0.728 378 K HN 0.102 nan 8.250 nan 0.000 0.448 379 Y N -1.209 118.960 120.300 -0.218 0.000 2.494 379 Y HA 0.476 5.026 4.550 -0.000 0.000 0.271 379 Y C 0.331 176.164 175.900 -0.111 0.000 1.113 379 Y CA -0.459 57.502 58.100 -0.231 0.000 1.240 379 Y CB -0.280 37.892 38.460 -0.482 0.000 1.268 379 Y HN -0.045 nan 8.280 nan 0.000 0.510 380 A N 2.208 125.077 122.820 0.081 0.000 2.561 380 A HA 0.104 4.424 4.320 -0.000 0.000 0.234 380 A C -1.444 176.160 177.584 0.033 0.000 1.055 380 A CA -0.683 51.392 52.037 0.063 0.000 0.756 380 A CB -0.193 18.840 19.000 0.056 0.000 0.986 380 A HN 0.158 nan 8.150 nan 0.000 0.505 381 P HA -0.098 nan 4.420 nan 0.000 0.216 381 P C 0.057 177.361 177.300 0.006 0.000 1.150 381 P CA 0.857 63.965 63.100 0.013 0.000 0.843 381 P CB 0.028 31.732 31.700 0.006 0.000 0.787 382 L N -0.135 121.093 121.223 0.008 0.000 2.268 382 L HA 0.207 4.547 4.340 -0.000 0.000 0.289 382 L C 1.407 178.278 176.870 0.002 0.000 1.064 382 L CA 0.058 54.901 54.840 0.005 0.000 0.824 382 L CB 0.437 42.501 42.059 0.008 0.000 1.202 382 L HN -0.274 nan 8.230 nan 0.000 0.433 383 R N 1.520 122.016 120.500 -0.007 0.000 2.316 383 R HA -0.018 4.322 4.340 -0.000 0.000 0.202 383 R C 0.978 177.270 176.300 -0.015 0.000 1.029 383 R CA 0.382 56.471 56.100 -0.019 0.000 1.018 383 R CB -0.103 30.182 30.300 -0.024 0.000 0.888 383 R HN 0.733 nan 8.270 nan 0.000 0.471 384 Q N 0.210 120.008 119.800 -0.003 0.000 2.397 384 Q HA 0.027 4.367 4.340 -0.000 0.000 0.193 384 Q C -0.569 175.436 176.000 0.008 0.000 1.083 384 Q CA -0.368 55.437 55.803 0.002 0.000 1.108 384 Q CB 0.322 29.064 28.738 0.007 0.000 1.172 384 Q HN -0.030 nan 8.270 nan 0.000 0.617 385 K N 0.694 121.102 120.400 0.013 0.000 2.234 385 K HA 0.318 4.638 4.320 -0.000 0.000 0.277 385 K C -0.825 175.796 176.600 0.035 0.000 1.038 385 K CA -0.647 55.652 56.287 0.020 0.000 0.888 385 K CB 0.756 33.264 32.500 0.014 0.000 1.091 385 K HN 0.540 nan 8.250 nan 0.000 0.467 386 L N 6.066 127.319 121.223 0.050 0.000 2.410 386 L HA 0.251 4.591 4.340 -0.000 0.000 0.273 386 L C -1.225 175.696 176.870 0.084 0.000 1.144 386 L CA 0.358 55.244 54.840 0.076 0.000 0.863 386 L CB 0.223 42.344 42.059 0.104 0.000 1.140 386 L HN 0.669 nan 8.230 nan 0.000 0.463 387 L N 4.059 125.338 121.223 0.094 0.000 2.334 387 L HA 0.399 4.739 4.340 -0.000 0.000 0.272 387 L C 1.455 178.420 176.870 0.158 0.000 1.020 387 L CA -0.222 54.673 54.840 0.092 0.000 0.812 387 L CB 1.805 43.907 42.059 0.072 0.000 1.264 387 L HN 0.820 nan 8.230 nan 0.000 0.439 388 S N -0.927 114.850 115.700 0.129 0.000 2.440 388 S HA -0.172 4.298 4.470 -0.000 0.000 0.238 388 S C 1.514 176.262 174.600 0.247 0.000 1.010 388 S CA 1.616 59.950 58.200 0.223 0.000 0.972 388 S CB -0.522 62.722 63.200 0.074 0.000 0.774 388 S HN 0.888 nan 8.310 nan 0.000 0.501 389 T N -1.396 113.248 114.554 0.149 0.000 3.043 389 T HA 0.065 4.415 4.350 -0.000 0.000 0.263 389 T C 1.250 176.002 174.700 0.087 0.000 1.094 389 T CA 0.780 62.943 62.100 0.105 0.000 1.127 389 T CB -0.480 68.431 68.868 0.072 0.000 0.905 389 T HN 0.227 nan 8.240 nan 0.000 0.490 390 D N 1.547 122.005 120.400 0.097 0.000 2.158 390 D HA -0.046 4.594 4.640 -0.000 0.000 0.197 390 D C 1.754 178.087 176.300 0.056 0.000 0.995 390 D CA 0.770 54.812 54.000 0.070 0.000 0.846 390 D CB -0.270 40.577 40.800 0.078 0.000 0.941 390 D HN 0.349 nan 8.370 nan 0.000 0.456 391 I N 0.585 121.202 120.570 0.079 0.000 2.286 391 I HA -0.047 4.123 4.170 -0.000 0.000 0.245 391 I C 2.557 178.683 176.117 0.014 0.000 1.104 391 I CA 0.997 62.291 61.300 -0.010 0.000 1.397 391 I CB -0.853 37.040 38.000 -0.178 0.000 1.072 391 I HN -0.011 nan 8.210 nan 0.000 0.417 392 G N 0.175 109.012 108.800 0.062 0.000 2.469 392 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.219 392 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.219 392 G C 1.787 176.704 174.900 0.029 0.000 1.150 392 G CA 1.492 46.617 45.100 0.041 0.000 0.763 392 G HN 0.513 nan 8.290 nan 0.000 0.561 393 S N 0.360 116.080 115.700 0.034 0.000 2.345 393 S HA -0.100 4.370 4.470 -0.000 0.000 0.220 393 S C 2.275 176.916 174.600 0.068 0.000 1.031 393 S CA 1.364 59.587 58.200 0.040 0.000 0.996 393 S CB -0.752 62.463 63.200 0.025 0.000 0.882 393 S HN 0.121 nan 8.310 nan 0.000 0.445 394 V N 2.942 122.888 119.914 0.052 0.000 2.380 394 V HA -0.216 3.904 4.120 -0.000 0.000 0.251 394 V C 3.078 179.259 176.094 0.145 0.000 1.063 394 V CA 1.791 64.147 62.300 0.093 0.000 1.055 394 V CB -1.613 30.232 31.823 0.038 0.000 0.657 394 V HN 0.678 nan 8.190 nan 0.000 0.455 395 A N -0.564 122.292 122.820 0.060 0.000 1.873 395 A HA -0.232 4.088 4.320 -0.000 0.000 0.215 395 A C 2.572 180.167 177.584 0.020 0.000 1.186 395 A CA 2.148 54.198 52.037 0.022 0.000 0.616 395 A CB -0.909 18.082 19.000 -0.015 0.000 0.823 395 A HN 0.511 nan 8.150 nan 0.000 0.442 396 S N -1.262 114.458 115.700 0.032 0.000 2.374 396 S HA -0.218 4.252 4.470 -0.000 0.000 0.227 396 S C 1.798 176.426 174.600 0.047 0.000 1.037 396 S CA 1.901 60.114 58.200 0.021 0.000 1.024 396 S CB -0.595 62.622 63.200 0.027 0.000 0.861 396 S HN 0.631 nan 8.310 nan 0.000 0.456 397 F N 1.967 121.899 119.950 -0.029 0.000 2.102 397 F HA 0.043 4.570 4.527 -0.000 0.000 0.298 397 F C 1.818 177.603 175.800 -0.024 0.000 1.105 397 F CA 1.563 59.549 58.000 -0.023 0.000 1.239 397 F CB -0.549 38.439 39.000 -0.020 0.000 0.991 397 F HN 0.207 nan 8.300 nan 0.000 0.474 398 L N -0.063 121.037 121.223 -0.206 0.000 2.141 398 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 398 L C 2.192 178.916 176.870 -0.244 0.000 1.094 398 L CA 0.915 55.582 54.840 -0.288 0.000 0.763 398 L CB -0.642 41.381 42.059 -0.059 0.000 0.908 398 L HN 0.212 nan 8.230 nan 0.000 0.437 399 L N -0.605 120.522 121.223 -0.160 0.000 2.610 399 L HA 0.012 4.352 4.340 -0.000 0.000 0.232 399 L C 1.323 178.108 176.870 -0.141 0.000 1.149 399 L CA -0.199 54.564 54.840 -0.127 0.000 0.872 399 L CB -0.316 41.690 42.059 -0.088 0.000 0.992 399 L HN 0.276 nan 8.230 nan 0.000 0.447 400 S N -1.669 113.909 115.700 -0.203 0.000 2.722 400 S HA 0.347 4.817 4.470 -0.000 0.000 0.292 400 S C 1.122 175.605 174.600 -0.195 0.000 1.135 400 S CA -0.889 57.211 58.200 -0.166 0.000 1.003 400 S CB 1.406 64.529 63.200 -0.128 0.000 1.067 400 S HN 0.013 nan 8.310 nan 0.000 0.546 401 R N 0.527 120.953 120.500 -0.124 0.000 2.235 401 R HA 0.079 4.419 4.340 -0.000 0.000 0.213 401 R C 0.957 177.188 176.300 -0.116 0.000 1.059 401 R CA 0.483 56.522 56.100 -0.102 0.000 0.997 401 R CB -0.574 29.693 30.300 -0.055 0.000 0.884 401 R HN 0.688 nan 8.270 nan 0.000 0.462 402 E N 0.585 120.704 120.200 -0.135 0.000 2.515 402 E HA -0.062 4.288 4.350 -0.000 0.000 0.201 402 E C 0.720 177.238 176.600 -0.136 0.000 1.071 402 E CA 0.661 57.025 56.400 -0.059 0.000 0.880 402 E CB 0.117 29.866 29.700 0.080 0.000 0.828 402 E HN 0.257 nan 8.360 nan 0.000 0.540 403 S N -0.957 114.545 115.700 -0.330 0.000 3.021 403 S HA 0.117 4.586 4.470 -0.000 0.000 0.252 403 S C 1.254 175.746 174.600 -0.180 0.000 0.996 403 S CA -0.667 57.313 58.200 -0.366 0.000 1.084 403 S CB 0.078 62.722 63.200 -0.926 0.000 1.021 403 S HN 0.226 nan 8.310 nan 0.000 0.566 404 R N 0.810 121.243 120.500 -0.112 0.000 2.200 404 R HA 0.069 4.409 4.340 -0.000 0.000 0.234 404 R C 1.493 177.770 176.300 -0.039 0.000 1.127 404 R CA 1.489 57.548 56.100 -0.069 0.000 0.989 404 R CB -0.609 29.664 30.300 -0.046 0.000 0.869 404 R HN 0.425 nan 8.270 nan 0.000 0.459 405 A N 1.082 123.889 122.820 -0.022 0.000 2.275 405 A HA 0.312 4.632 4.320 -0.000 0.000 0.212 405 A C 0.702 178.289 177.584 0.004 0.000 1.201 405 A CA -0.256 51.780 52.037 -0.002 0.000 0.843 405 A CB 0.247 19.256 19.000 0.014 0.000 0.873 405 A HN 0.217 nan 8.150 nan 0.000 0.492 406 I N 0.239 120.804 120.570 -0.009 0.000 2.339 406 I HA 0.388 4.557 4.170 -0.000 0.000 0.290 406 I C -0.081 176.029 176.117 -0.012 0.000 0.994 406 I CA -0.099 61.203 61.300 0.004 0.000 1.191 406 I CB 1.834 39.849 38.000 0.025 0.000 1.343 406 I HN 0.039 nan 8.210 nan 0.000 0.458 407 T N 3.191 117.746 114.554 0.001 0.000 2.853 407 T HA 0.529 4.879 4.350 -0.000 0.000 0.311 407 T C 0.393 175.097 174.700 0.006 0.000 1.307 407 T CA 0.338 62.436 62.100 -0.002 0.000 1.019 407 T CB 1.599 70.467 68.868 -0.001 0.000 1.264 407 T HN 0.923 nan 8.240 nan 0.000 0.497 408 G N 2.431 111.233 108.800 0.002 0.000 2.179 408 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.257 408 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.257 408 G C -0.113 174.786 174.900 -0.001 0.000 1.010 408 G CA 0.227 45.329 45.100 0.003 0.000 0.736 408 G HN 0.647 nan 8.290 nan 0.000 0.513 409 Q N 0.418 120.216 119.800 -0.003 0.000 2.271 409 Q HA 0.456 4.796 4.340 -0.000 0.000 0.258 409 Q C 0.072 176.058 176.000 -0.023 0.000 0.936 409 Q CA -0.142 55.662 55.803 0.002 0.000 0.909 409 Q CB 1.478 30.227 28.738 0.017 0.000 1.253 409 Q HN 0.198 nan 8.270 nan 0.000 0.440 410 T N 3.752 118.289 114.554 -0.028 0.000 2.727 410 T HA 0.337 4.687 4.350 -0.000 0.000 0.295 410 T C 0.374 175.020 174.700 -0.089 0.000 0.915 410 T CA -0.173 61.867 62.100 -0.099 0.000 1.066 410 T CB 0.120 68.926 68.868 -0.103 0.000 0.891 410 T HN 0.273 nan 8.240 nan 0.000 0.516 411 I N 4.151 124.646 120.570 -0.125 0.000 2.339 411 I HA 0.253 4.423 4.170 -0.000 0.000 0.290 411 I C -0.427 175.609 176.117 -0.135 0.000 0.994 411 I CA -0.810 60.459 61.300 -0.052 0.000 1.191 411 I CB 1.164 39.163 38.000 -0.001 0.000 1.343 411 I HN 0.612 nan 8.210 nan 0.000 0.458 412 Y N 5.378 125.661 120.300 -0.029 0.000 2.452 412 Y HA 0.232 4.782 4.550 -0.000 0.000 0.348 412 Y C 0.430 176.304 175.900 -0.044 0.000 0.985 412 Y CA -0.176 57.895 58.100 -0.049 0.000 1.214 412 Y CB 1.055 39.467 38.460 -0.080 0.000 1.136 412 Y HN 0.217 nan 8.280 nan 0.000 0.523 413 V N 4.463 124.405 119.914 0.046 0.000 2.276 413 V HA 0.212 4.332 4.120 -0.000 0.000 0.268 413 V C -0.458 175.664 176.094 0.047 0.000 1.032 413 V CA -0.544 61.771 62.300 0.024 0.000 0.810 413 V CB 0.591 32.394 31.823 -0.033 0.000 1.060 413 V HN 0.857 nan 8.190 nan 0.000 0.446 414 D N 1.953 122.402 120.400 0.081 0.000 2.783 414 D HA 0.066 4.706 4.640 -0.000 0.000 0.306 414 D C 0.514 176.859 176.300 0.075 0.000 1.633 414 D CA -0.470 53.590 54.000 0.100 0.000 0.796 414 D CB -0.265 40.622 40.800 0.145 0.000 1.230 414 D HN 0.223 nan 8.370 nan 0.000 0.441 415 N N 0.705 119.438 118.700 0.055 0.000 2.765 415 N HA -0.195 4.545 4.740 -0.000 0.000 0.248 415 N C 1.255 176.779 175.510 0.024 0.000 1.063 415 N CA 2.070 55.142 53.050 0.038 0.000 0.862 415 N CB -1.318 37.194 38.487 0.042 0.000 1.145 415 N HN 0.863 nan 8.380 nan 0.000 0.581 416 G N -0.897 107.912 108.800 0.015 0.000 2.176 416 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.232 416 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.232 416 G C 0.818 175.697 174.900 -0.033 0.000 0.986 416 G CA 0.374 45.464 45.100 -0.017 0.000 0.643 416 G HN 0.393 nan 8.290 nan 0.000 0.522 417 L N 1.133 122.354 121.223 -0.003 0.000 2.043 417 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 417 L C 2.912 179.736 176.870 -0.077 0.000 1.075 417 L CA 2.947 57.798 54.840 0.017 0.000 0.752 417 L CB -0.550 41.561 42.059 0.087 0.000 0.891 417 L HN 0.706 nan 8.230 nan 0.000 0.432 418 N N 1.063 119.620 118.700 -0.239 0.000 2.322 418 N HA -0.273 4.466 4.740 -0.000 0.000 0.189 418 N C 1.478 176.776 175.510 -0.354 0.000 1.012 418 N CA 1.981 54.698 53.050 -0.555 0.000 0.880 418 N CB -0.744 37.075 38.487 -1.115 0.000 0.967 418 N HN 0.684 nan 8.380 nan 0.000 0.439 419 I N -4.240 116.210 120.570 -0.200 0.000 3.883 419 I HA 0.282 4.452 4.170 -0.000 0.000 0.326 419 I C -0.041 176.056 176.117 -0.034 0.000 1.283 419 I CA -0.354 60.871 61.300 -0.125 0.000 1.161 419 I CB 0.009 37.948 38.000 -0.102 0.000 1.012 419 I HN -0.042 nan 8.210 nan 0.000 0.421 420 M N 0.481 120.085 119.600 0.006 0.000 2.318 420 M HA 0.255 4.735 4.480 -0.000 0.000 0.347 420 M C 0.004 176.404 176.300 0.167 0.000 1.175 420 M CA -0.357 54.985 55.300 0.070 0.000 1.075 420 M CB 1.552 34.189 32.600 0.062 0.000 1.614 420 M HN 0.125 nan 8.290 nan 0.000 0.456 421 F N 2.726 122.663 119.950 -0.021 0.000 2.304 421 F HA 0.387 4.914 4.527 -0.000 0.000 0.267 421 F C 0.201 175.989 175.800 -0.021 0.000 1.062 421 F CA 0.338 58.328 58.000 -0.017 0.000 1.112 421 F CB 0.050 39.038 39.000 -0.020 0.000 1.118 421 F HN 0.367 nan 8.300 nan 0.000 0.575 422 L N 2.066 123.219 121.223 -0.116 0.000 2.312 422 L HA 0.330 4.670 4.340 -0.000 0.000 0.281 422 L C -1.995 174.763 176.870 -0.188 0.000 1.070 422 L CA -1.990 52.683 54.840 -0.279 0.000 0.805 422 L CB 0.636 42.531 42.059 -0.273 0.000 1.174 422 L HN 0.086 nan 8.230 nan 0.000 0.434 423 P HA -0.046 nan 4.420 nan 0.000 0.269 423 P C -0.061 177.122 177.300 -0.195 0.000 1.205 423 P CA -0.106 62.720 63.100 -0.456 0.000 0.780 423 P CB 0.572 31.935 31.700 -0.561 0.000 0.858 424 D N -0.127 120.228 120.400 -0.074 0.000 2.347 424 D HA -0.038 4.602 4.640 -0.000 0.000 0.215 424 D C 0.588 176.917 176.300 0.047 0.000 0.976 424 D CA 1.319 55.341 54.000 0.037 0.000 0.884 424 D CB 0.304 41.169 40.800 0.109 0.000 0.915 424 D HN 0.526 nan 8.370 nan 0.000 0.526 425 D N 0.000 120.436 120.400 0.060 0.000 6.856 425 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 425 D CA 0.000 54.042 54.000 0.069 0.000 0.868 425 D CB 0.000 40.847 40.800 0.078 0.000 0.688 425 D HN 0.000 nan 8.370 nan 0.000 0.683