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 1uzg_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRcVGVGNRD FVEGLSGATW VDVVLEHGGc VTTMAKNKPT LDIELQKTEA DATA SEQUENCE TQLATLRKLc IEGKITNITT DSRcPTQGEA ILPEEQDQNY VcKHTYVDRG DATA SEQUENCE WGNGcGLFGK GSLVTcAKFQ cLESIEGKIV QHENLKYTVI ITVHTGDQHQ DATA SEQUENCE VGNETQGVTA EITSQASTAE AILPEYGTLG LEcSPRTGLD FNEMILLTMK DATA SEQUENCE DKAWMVHRQW FFDLPLPWTS GATTKTPTWN RKELLVTFKN AHAKKQEVVV DATA SEQUENCE LGSQEGAMHT ALTGATEIQT SGGTSIFAGH LKcRLKMDKL KLKGMSYAMc DATA SEQUENCE LNTFVLKKEV SETQHGTILI KVEYKGEDAP cKIPFSTEDG QGKAHNGRLI DATA SEQUENCE TANPVVTKKE EPVNIEAEPP FGESNIVIGI GDKALKINWY RK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.325 176.300 0.042 0.000 1.140 1 M CA 0.000 55.331 55.300 0.052 0.000 0.988 1 M CB 0.000 32.479 32.600 -0.202 0.000 1.302 2 R N 0.233 120.756 120.500 0.038 0.000 2.094 2 R HA -0.119 4.258 4.340 0.062 0.000 0.239 2 R C 1.814 178.118 176.300 0.007 0.000 1.137 2 R CA 2.250 58.357 56.100 0.012 0.000 0.943 2 R CB -0.966 29.333 30.300 -0.002 0.000 0.850 2 R HN 0.418 nan 8.270 nan 0.000 0.433 3 c N 1.135 119.734 118.600 -0.002 0.000 2.397 3 c HA -0.030 4.576 4.570 0.062 0.000 0.286 3 c C 1.171 175.262 174.090 0.002 0.000 1.308 3 c CA -0.155 56.155 56.329 -0.033 0.000 1.805 3 c CB -0.821 41.627 42.510 -0.102 0.000 1.952 3 c HN 0.231 nan 8.230 nan 0.000 0.518 4 V N 1.700 121.638 119.914 0.040 0.000 2.442 4 V HA 0.337 4.494 4.120 0.062 0.000 0.272 4 V C 1.302 177.427 176.094 0.052 0.000 0.989 4 V CA 1.882 64.218 62.300 0.058 0.000 1.123 4 V CB -0.626 31.214 31.823 0.028 0.000 1.008 4 V HN 0.766 nan 8.190 nan 0.000 0.469 5 G N 3.656 112.506 108.800 0.083 0.000 2.143 5 G HA2 -0.158 3.839 3.960 0.062 0.000 0.175 5 G HA3 -0.158 3.839 3.960 0.062 0.000 0.175 5 G C -0.183 174.755 174.900 0.064 0.000 1.004 5 G CA -0.189 44.953 45.100 0.071 0.000 0.671 5 G HN 0.675 nan 8.290 nan 0.000 0.512 6 V N 0.863 120.822 119.914 0.075 0.000 2.481 6 V HA 0.637 4.794 4.120 0.062 0.000 0.286 6 V C 1.864 178.032 176.094 0.123 0.000 1.042 6 V CA 0.554 62.887 62.300 0.055 0.000 0.928 6 V CB 1.274 33.098 31.823 0.002 0.000 0.986 6 V HN 0.477 nan 8.190 nan 0.000 0.462 7 G N 3.525 112.373 108.800 0.080 0.000 2.511 7 G HA2 -0.231 3.766 3.960 0.062 0.000 0.216 7 G HA3 -0.231 3.766 3.960 0.062 0.000 0.216 7 G C 0.735 175.732 174.900 0.162 0.000 1.218 7 G CA 0.401 45.554 45.100 0.087 0.000 0.788 7 G HN 0.679 nan 8.290 nan 0.000 0.560 8 N N 0.495 119.247 118.700 0.087 0.000 2.448 8 N HA 0.282 5.059 4.740 0.062 0.000 0.250 8 N C -0.628 174.873 175.510 -0.014 0.000 1.136 8 N CA -0.229 52.861 53.050 0.067 0.000 0.953 8 N CB 0.187 38.688 38.487 0.023 0.000 1.251 8 N HN 0.103 nan 8.380 nan 0.000 0.502 9 R N 2.621 123.073 120.500 -0.080 0.000 2.476 9 R HA 0.221 4.598 4.340 0.062 0.000 0.305 9 R C -1.574 174.349 176.300 -0.627 0.000 0.965 9 R CA -0.671 55.165 56.100 -0.439 0.000 0.867 9 R CB 1.057 30.975 30.300 -0.637 0.000 1.176 9 R HN 0.401 nan 8.270 nan 0.000 0.447 10 D N 4.151 124.233 120.400 -0.530 0.000 2.193 10 D HA 0.218 4.895 4.640 0.062 0.000 0.244 10 D C -0.923 175.045 176.300 -0.553 0.000 1.064 10 D CA 0.044 53.807 54.000 -0.395 0.000 0.845 10 D CB 1.042 41.734 40.800 -0.180 0.000 1.148 10 D HN 0.335 nan 8.370 nan 0.000 0.464 11 F N 1.635 121.514 119.950 -0.119 0.000 2.361 11 F HA 0.264 4.829 4.527 0.063 0.000 0.364 11 F C 0.300 176.050 175.800 -0.083 0.000 1.117 11 F CA -0.862 57.071 58.000 -0.112 0.000 1.071 11 F CB 1.329 40.261 39.000 -0.113 0.000 1.188 11 F HN -0.077 nan 8.300 nan 0.000 0.464 12 V N 3.235 123.176 119.914 0.046 0.000 2.435 12 V HA 0.357 4.514 4.120 0.062 0.000 0.290 12 V C -0.057 176.033 176.094 -0.007 0.000 1.030 12 V CA -1.033 61.272 62.300 0.008 0.000 0.881 12 V CB 1.244 33.052 31.823 -0.025 0.000 0.983 12 V HN 0.544 nan 8.190 nan 0.000 0.445 13 E N 3.087 123.276 120.200 -0.018 0.000 2.313 13 E HA 0.289 4.676 4.350 0.062 0.000 0.272 13 E C 1.175 177.725 176.600 -0.083 0.000 1.038 13 E CA -0.111 56.261 56.400 -0.046 0.000 0.863 13 E CB 1.669 31.345 29.700 -0.040 0.000 1.060 13 E HN 0.764 nan 8.360 nan 0.000 0.402 14 G N 1.364 110.104 108.800 -0.101 0.000 2.559 14 G HA2 -0.076 3.921 3.960 0.062 0.000 0.216 14 G HA3 -0.076 3.921 3.960 0.062 0.000 0.216 14 G C 0.783 175.561 174.900 -0.203 0.000 1.126 14 G CA 0.233 45.246 45.100 -0.144 0.000 0.778 14 G HN 0.492 nan 8.290 nan 0.000 0.543 15 L N 0.540 121.662 121.223 -0.169 0.000 3.425 15 L HA -0.176 4.201 4.340 0.062 0.000 0.686 15 L C 0.406 177.163 176.870 -0.188 0.000 1.147 15 L CA 0.276 55.002 54.840 -0.190 0.000 1.187 15 L CB -2.176 39.706 42.059 -0.295 0.000 1.670 15 L HN 0.157 nan 8.230 nan 0.000 0.874 16 S N 2.764 118.390 115.700 -0.124 0.000 2.887 16 S HA 0.470 4.977 4.470 0.062 0.000 0.337 16 S C 1.249 175.789 174.600 -0.100 0.000 1.209 16 S CA 1.347 59.486 58.200 -0.102 0.000 1.186 16 S CB -0.341 62.819 63.200 -0.066 0.000 0.925 16 S HN 1.792 nan 8.310 nan 0.000 0.522 17 G N 3.787 112.518 108.800 -0.115 0.000 4.444 17 G HA2 0.332 4.329 3.960 0.062 0.000 0.158 17 G HA3 0.332 4.329 3.960 0.062 0.000 0.158 17 G C 0.018 174.852 174.900 -0.110 0.000 1.789 17 G CA 0.218 45.262 45.100 -0.093 0.000 0.886 17 G HN 1.154 nan 8.290 nan 0.000 0.284 18 A N -0.217 122.485 122.820 -0.196 0.000 2.352 18 A HA 0.812 5.169 4.320 0.062 0.000 0.299 18 A C 1.546 178.950 177.584 -0.300 0.000 1.160 18 A CA 1.250 53.156 52.037 -0.219 0.000 0.933 18 A CB 0.581 19.436 19.000 -0.243 0.000 1.387 18 A HN 1.251 nan 8.150 nan 0.000 0.487 19 T N -2.215 112.195 114.554 -0.241 0.000 2.914 19 T HA 0.081 4.467 4.350 0.062 0.000 0.240 19 T C 1.066 175.645 174.700 -0.202 0.000 1.025 19 T CA 0.579 62.585 62.100 -0.157 0.000 1.198 19 T CB -0.887 67.980 68.868 -0.002 0.000 0.892 19 T HN 1.001 nan 8.240 nan 0.000 0.417 20 W N 2.248 123.538 121.300 -0.016 0.000 2.582 20 W HA 0.374 5.071 4.660 0.061 0.000 0.336 20 W C -1.389 175.116 176.519 -0.023 0.000 1.152 20 W CA -0.979 56.354 57.345 -0.020 0.000 1.347 20 W CB -0.429 29.020 29.460 -0.018 0.000 1.173 20 W HN 0.135 nan 8.180 nan 0.000 0.575 21 V N 4.503 124.569 119.914 0.252 0.000 2.555 21 V HA 0.012 4.169 4.120 0.062 0.000 0.283 21 V C -0.248 175.966 176.094 0.200 0.000 1.020 21 V CA -0.908 61.471 62.300 0.131 0.000 0.883 21 V CB 1.117 32.929 31.823 -0.018 0.000 1.030 21 V HN 0.577 nan 8.190 nan 0.000 0.448 22 D N 4.520 125.096 120.400 0.292 0.000 2.382 22 D HA 0.463 5.140 4.640 0.062 0.000 0.245 22 D C 0.141 176.487 176.300 0.076 0.000 1.120 22 D CA -0.032 54.064 54.000 0.161 0.000 0.890 22 D CB 2.036 42.925 40.800 0.147 0.000 1.201 22 D HN 0.250 nan 8.370 nan 0.000 0.433 23 V N 0.274 120.207 119.914 0.032 0.000 3.139 23 V HA 0.644 4.801 4.120 0.062 0.000 0.310 23 V C -0.340 175.749 176.094 -0.009 0.000 1.260 23 V CA -1.156 61.145 62.300 0.002 0.000 1.064 23 V CB 1.975 33.787 31.823 -0.019 0.000 1.160 23 V HN 0.487 nan 8.190 nan 0.000 0.470 24 V N 1.806 121.709 119.914 -0.019 0.000 2.722 24 V HA 0.438 4.595 4.120 0.062 0.000 0.260 24 V C -1.127 174.952 176.094 -0.025 0.000 0.941 24 V CA -0.080 62.213 62.300 -0.012 0.000 0.888 24 V CB 0.876 32.707 31.823 0.013 0.000 1.059 24 V HN 0.675 nan 8.190 nan 0.000 0.486 25 L N 6.397 127.591 121.223 -0.048 0.000 2.305 25 L HA 0.718 5.095 4.340 0.062 0.000 0.281 25 L C 0.223 177.053 176.870 -0.067 0.000 1.085 25 L CA -0.048 54.758 54.840 -0.056 0.000 0.813 25 L CB 1.147 43.168 42.059 -0.062 0.000 1.157 25 L HN 0.750 nan 8.230 nan 0.000 0.436 26 E N 1.581 121.743 120.200 -0.063 0.000 2.356 26 E HA 0.346 4.733 4.350 0.062 0.000 0.275 26 E C -1.009 175.582 176.600 -0.015 0.000 0.904 26 E CA -0.952 55.374 56.400 -0.124 0.000 0.757 26 E CB 1.340 30.899 29.700 -0.234 0.000 1.232 26 E HN 0.499 nan 8.360 nan 0.000 0.442 27 H N 0.150 119.125 119.070 -0.157 0.000 2.972 27 H HA 0.097 4.689 4.556 0.060 0.000 0.343 27 H C 1.236 176.512 175.328 -0.086 0.000 1.054 27 H CA 1.539 57.532 56.048 -0.093 0.000 1.412 27 H CB 0.801 30.520 29.762 -0.071 0.000 1.385 27 H HN 0.981 nan 8.280 nan 0.000 0.600 28 G N 2.476 111.231 108.800 -0.076 0.000 2.168 28 G HA2 -0.246 3.751 3.960 0.062 0.000 0.263 28 G HA3 -0.246 3.751 3.960 0.062 0.000 0.263 28 G C 0.518 175.389 174.900 -0.048 0.000 0.977 28 G CA 0.374 45.434 45.100 -0.066 0.000 0.659 28 G HN 0.968 nan 8.290 nan 0.000 0.533 29 G N -2.134 106.636 108.800 -0.051 0.000 2.735 29 G HA2 0.679 4.676 3.960 0.062 0.000 0.301 29 G HA3 0.679 4.676 3.960 0.062 0.000 0.301 29 G C -0.720 174.136 174.900 -0.073 0.000 1.279 29 G CA -0.008 45.059 45.100 -0.054 0.000 1.019 29 G HN 1.192 nan 8.290 nan 0.000 0.497 30 c N -1.598 116.942 118.600 -0.100 0.000 3.307 30 c HA 0.667 5.274 4.570 0.062 0.000 0.333 30 c C -1.430 172.551 174.090 -0.182 0.000 1.291 30 c CA -0.310 55.944 56.329 -0.125 0.000 1.273 30 c CB 1.206 43.639 42.510 -0.127 0.000 1.580 30 c HN 0.672 nan 8.230 nan 0.000 0.481 31 V N 3.314 123.114 119.914 -0.190 0.000 2.610 31 V HA 0.454 4.610 4.120 0.062 0.000 0.298 31 V C -0.113 175.834 176.094 -0.245 0.000 1.067 31 V CA -0.257 61.902 62.300 -0.236 0.000 0.894 31 V CB 2.355 34.083 31.823 -0.157 0.000 1.015 31 V HN 0.976 nan 8.190 nan 0.000 0.432 32 T N 2.495 116.844 114.554 -0.343 0.000 2.856 32 T HA 0.552 4.939 4.350 0.062 0.000 0.292 32 T C 0.046 174.645 174.700 -0.168 0.000 0.980 32 T CA -0.288 61.657 62.100 -0.258 0.000 1.091 32 T CB 1.558 70.298 68.868 -0.214 0.000 0.936 32 T HN 0.737 nan 8.240 nan 0.000 0.503 33 T N 3.007 117.458 114.554 -0.171 0.000 2.907 33 T HA 0.757 5.144 4.350 0.062 0.000 0.292 33 T C -1.053 173.562 174.700 -0.141 0.000 1.043 33 T CA -0.999 61.028 62.100 -0.123 0.000 1.003 33 T CB 0.773 69.575 68.868 -0.111 0.000 1.084 33 T HN 0.741 nan 8.240 nan 0.000 0.483 34 M N 2.218 121.755 119.600 -0.105 0.000 2.520 34 M HA 0.878 5.395 4.480 0.062 0.000 0.280 34 M C -1.386 174.857 176.300 -0.096 0.000 1.232 34 M CA -1.199 54.035 55.300 -0.110 0.000 0.892 34 M CB 1.753 34.291 32.600 -0.102 0.000 1.728 34 M HN 0.774 nan 8.290 nan 0.000 0.475 35 A N 1.111 123.875 122.820 -0.094 0.000 2.593 35 A HA 0.805 5.162 4.320 0.062 0.000 0.290 35 A C -1.501 176.036 177.584 -0.078 0.000 1.126 35 A CA -1.017 50.965 52.037 -0.092 0.000 0.695 35 A CB 1.547 20.488 19.000 -0.099 0.000 1.290 35 A HN 0.817 nan 8.150 nan 0.000 0.414 36 K N 1.756 122.110 120.400 -0.077 0.000 2.453 36 K HA 0.248 4.605 4.320 0.062 0.000 0.280 36 K C -0.083 176.487 176.600 -0.050 0.000 1.045 36 K CA 0.739 56.989 56.287 -0.062 0.000 1.059 36 K CB -0.275 32.188 32.500 -0.062 0.000 0.901 36 K HN 0.613 nan 8.250 nan 0.000 0.475 37 N N 1.335 120.009 118.700 -0.043 0.000 2.693 37 N HA -0.207 4.570 4.740 0.062 0.000 0.249 37 N C -1.231 174.266 175.510 -0.022 0.000 1.119 37 N CA 1.187 54.219 53.050 -0.029 0.000 0.717 37 N CB -0.606 37.869 38.487 -0.021 0.000 1.071 37 N HN 0.472 nan 8.380 nan 0.000 0.555 38 K N -0.509 119.870 120.400 -0.035 0.000 2.324 38 K HA 0.510 4.867 4.320 0.062 0.000 0.253 38 K C -2.491 174.081 176.600 -0.047 0.000 0.932 38 K CA -1.856 54.412 56.287 -0.032 0.000 0.799 38 K CB 1.543 34.014 32.500 -0.048 0.000 1.154 38 K HN -0.161 nan 8.250 nan 0.000 0.425 39 P HA 0.031 nan 4.420 nan 0.000 0.269 39 P C -0.461 176.749 177.300 -0.150 0.000 1.217 39 P CA 0.090 63.137 63.100 -0.089 0.000 0.783 39 P CB 0.366 31.972 31.700 -0.157 0.000 0.898 40 T N 2.404 116.843 114.554 -0.192 0.000 2.771 40 T HA 0.421 4.808 4.350 0.062 0.000 0.291 40 T C 0.076 174.535 174.700 -0.403 0.000 0.954 40 T CA -0.237 61.681 62.100 -0.305 0.000 1.045 40 T CB -0.159 68.475 68.868 -0.389 0.000 0.917 40 T HN 0.142 nan 8.240 nan 0.000 0.484 41 L N 2.902 123.929 121.223 -0.327 0.000 2.331 41 L HA 0.518 4.895 4.340 0.062 0.000 0.275 41 L C 0.021 176.733 176.870 -0.263 0.000 1.022 41 L CA -0.897 53.782 54.840 -0.269 0.000 0.812 41 L CB 1.330 43.282 42.059 -0.179 0.000 1.257 41 L HN 0.467 nan 8.230 nan 0.000 0.435 42 D N 3.342 123.630 120.400 -0.187 0.000 2.462 42 D HA 0.411 5.088 4.640 0.062 0.000 0.249 42 D C -0.520 175.722 176.300 -0.098 0.000 1.117 42 D CA -0.132 53.786 54.000 -0.136 0.000 0.900 42 D CB 1.179 41.942 40.800 -0.062 0.000 1.039 42 D HN 0.202 nan 8.370 nan 0.000 0.516 43 I N 1.547 122.055 120.570 -0.103 0.000 2.342 43 I HA 0.236 4.443 4.170 0.062 0.000 0.291 43 I C 0.685 176.759 176.117 -0.072 0.000 1.010 43 I CA -0.192 61.063 61.300 -0.075 0.000 1.308 43 I CB 1.387 39.345 38.000 -0.070 0.000 1.400 43 I HN 0.069 nan 8.210 nan 0.000 0.488 44 E N 4.925 125.095 120.200 -0.049 0.000 2.336 44 E HA 0.538 4.925 4.350 0.062 0.000 0.267 44 E C -1.638 174.954 176.600 -0.013 0.000 0.906 44 E CA -1.061 55.314 56.400 -0.042 0.000 0.781 44 E CB 2.518 32.192 29.700 -0.043 0.000 1.261 44 E HN 0.421 nan 8.360 nan 0.000 0.436 45 L N 3.047 124.274 121.223 0.007 0.000 2.337 45 L HA 0.283 4.660 4.340 0.062 0.000 0.269 45 L C 0.724 177.654 176.870 0.100 0.000 1.018 45 L CA 0.236 55.114 54.840 0.063 0.000 0.876 45 L CB 0.961 43.064 42.059 0.074 0.000 1.236 45 L HN 0.685 nan 8.230 nan 0.000 0.436 46 Q N 3.144 122.990 119.800 0.077 0.000 1.921 46 Q HA -0.096 4.281 4.340 0.062 0.000 0.208 46 Q C -0.064 176.025 176.000 0.148 0.000 0.994 46 Q CA 2.287 58.120 55.803 0.051 0.000 0.857 46 Q CB 0.208 28.971 28.738 0.042 0.000 0.925 46 Q HN 0.770 nan 8.270 nan 0.000 0.421 47 K N -1.543 118.991 120.400 0.224 0.000 2.433 47 K HA 0.445 4.802 4.320 0.062 0.000 0.252 47 K C -0.840 175.920 176.600 0.267 0.000 1.015 47 K CA -0.649 55.824 56.287 0.310 0.000 0.860 47 K CB 1.822 34.421 32.500 0.165 0.000 1.359 47 K HN -0.253 nan 8.250 nan 0.000 0.452 48 T N 0.938 115.619 114.554 0.212 0.000 3.374 48 T HA 0.049 4.436 4.350 0.062 0.000 0.267 48 T C -0.594 174.200 174.700 0.155 0.000 0.996 48 T CA -0.558 61.633 62.100 0.151 0.000 0.977 48 T CB -0.330 68.666 68.868 0.213 0.000 1.149 48 T HN 0.643 nan 8.240 nan 0.000 0.517 49 E N 1.271 121.532 120.200 0.102 0.000 2.480 49 E HA 0.399 4.786 4.350 0.062 0.000 0.258 49 E C 0.065 176.694 176.600 0.049 0.000 0.984 49 E CA -0.451 56.014 56.400 0.108 0.000 0.930 49 E CB 0.518 30.251 29.700 0.054 0.000 0.936 49 E HN 0.307 nan 8.360 nan 0.000 0.466 50 A N 4.407 127.306 122.820 0.132 0.000 2.363 50 A HA 0.218 4.575 4.320 0.062 0.000 0.270 50 A C 0.900 178.477 177.584 -0.011 0.000 1.121 50 A CA -0.389 51.637 52.037 -0.019 0.000 0.800 50 A CB 0.814 19.794 19.000 -0.032 0.000 1.052 50 A HN 0.788 nan 8.150 nan 0.000 0.493 51 T N 1.792 116.320 114.554 -0.044 0.000 2.645 51 T HA 0.063 4.450 4.350 0.062 0.000 0.233 51 T C 0.504 175.196 174.700 -0.014 0.000 1.158 51 T CA 1.561 63.647 62.100 -0.025 0.000 1.610 51 T CB -0.357 68.493 68.868 -0.030 0.000 1.059 51 T HN 0.850 nan 8.240 nan 0.000 0.395 52 Q N 1.109 120.898 119.800 -0.019 0.000 2.274 52 Q HA 0.721 5.098 4.340 0.062 0.000 0.260 52 Q C -1.144 174.842 176.000 -0.022 0.000 0.974 52 Q CA -0.574 55.221 55.803 -0.013 0.000 0.876 52 Q CB 0.757 29.491 28.738 -0.007 0.000 1.297 52 Q HN 0.481 nan 8.270 nan 0.000 0.446 53 L N 0.444 121.657 121.223 -0.018 0.000 2.286 53 L HA 0.992 5.369 4.340 0.062 0.000 0.265 53 L C -0.483 176.378 176.870 -0.015 0.000 1.012 53 L CA -1.708 53.115 54.840 -0.028 0.000 0.818 53 L CB 1.897 43.938 42.059 -0.030 0.000 1.337 53 L HN 0.799 nan 8.230 nan 0.000 0.438 54 A N 0.177 122.986 122.820 -0.018 0.000 2.311 54 A HA 0.541 4.898 4.320 0.062 0.000 0.306 54 A C -0.336 177.249 177.584 0.003 0.000 1.189 54 A CA -0.415 51.621 52.037 -0.002 0.000 0.791 54 A CB 1.260 20.261 19.000 0.002 0.000 1.172 54 A HN 0.605 nan 8.150 nan 0.000 0.481 55 T N 2.931 117.496 114.554 0.018 0.000 2.779 55 T HA 0.326 4.713 4.350 0.062 0.000 0.296 55 T C 0.915 175.650 174.700 0.059 0.000 0.938 55 T CA -0.089 62.031 62.100 0.034 0.000 1.119 55 T CB -0.096 68.802 68.868 0.050 0.000 0.891 55 T HN 0.607 nan 8.240 nan 0.000 0.526 56 L N 4.341 125.610 121.223 0.076 0.000 2.115 56 L HA 0.491 4.868 4.340 0.062 0.000 0.200 56 L C 1.443 178.432 176.870 0.197 0.000 1.094 56 L CA 0.259 55.177 54.840 0.131 0.000 0.769 56 L CB 0.055 42.210 42.059 0.160 0.000 0.931 56 L HN 0.558 nan 8.230 nan 0.000 0.455 57 R N -0.650 120.033 120.500 0.306 0.000 2.943 57 R HA 0.417 4.794 4.340 0.062 0.000 0.246 57 R C -1.273 175.256 176.300 0.380 0.000 1.201 57 R CA -0.724 55.600 56.100 0.373 0.000 1.056 57 R CB 1.311 31.919 30.300 0.514 0.000 1.243 57 R HN -0.045 nan 8.270 nan 0.000 0.498 58 K N 1.703 122.341 120.400 0.396 0.000 2.762 58 K HA 0.254 4.611 4.320 0.062 0.000 0.272 58 K C -1.587 175.313 176.600 0.500 0.000 1.093 58 K CA -0.250 56.266 56.287 0.381 0.000 1.048 58 K CB 0.632 33.281 32.500 0.248 0.000 1.304 58 K HN 0.390 nan 8.250 nan 0.000 0.511 59 L N 2.525 123.991 121.223 0.404 0.000 2.395 59 L HA 0.393 4.770 4.340 0.062 0.000 0.269 59 L C 0.193 177.205 176.870 0.236 0.000 1.133 59 L CA -0.875 54.156 54.840 0.319 0.000 0.812 59 L CB 1.238 43.347 42.059 0.083 0.000 1.125 59 L HN 0.602 nan 8.230 nan 0.000 0.452 60 c N 4.328 122.942 118.600 0.023 0.000 2.295 60 c HA 0.515 5.122 4.570 0.062 0.000 0.331 60 c C 1.141 175.131 174.090 -0.167 0.000 1.280 60 c CA -0.652 55.497 56.329 -0.300 0.000 1.746 60 c CB -0.467 41.534 42.510 -0.848 0.000 2.328 60 c HN 0.818 nan 8.230 nan 0.000 0.521 61 I N 1.217 121.703 120.570 -0.141 0.000 4.154 61 I HA 0.502 4.709 4.170 0.062 0.000 0.334 61 I C 0.298 176.336 176.117 -0.132 0.000 1.371 61 I CA 0.438 61.667 61.300 -0.117 0.000 1.110 61 I CB -0.134 37.810 38.000 -0.093 0.000 1.085 61 I HN 0.556 nan 8.210 nan 0.000 0.398 62 E N 2.111 122.213 120.200 -0.165 0.000 2.432 62 E HA 0.458 4.845 4.350 0.062 0.000 0.272 62 E C -0.835 175.614 176.600 -0.252 0.000 0.937 62 E CA -0.423 55.873 56.400 -0.174 0.000 0.812 62 E CB 2.154 31.772 29.700 -0.136 0.000 1.377 62 E HN 0.428 nan 8.360 nan 0.000 0.399 63 G N 2.670 111.287 108.800 -0.304 0.000 2.371 63 G HA2 0.396 4.393 3.960 0.062 0.000 0.326 63 G HA3 0.396 4.393 3.960 0.062 0.000 0.326 63 G C -0.737 173.852 174.900 -0.518 0.000 1.127 63 G CA -0.386 44.376 45.100 -0.562 0.000 0.885 63 G HN 0.207 nan 8.290 nan 0.000 0.477 64 K N 2.741 122.775 120.400 -0.610 0.000 2.502 64 K HA 0.388 4.745 4.320 0.062 0.000 0.254 64 K C -1.099 175.247 176.600 -0.423 0.000 0.947 64 K CA -0.783 55.264 56.287 -0.399 0.000 0.834 64 K CB 1.679 34.021 32.500 -0.264 0.000 1.112 64 K HN 0.263 nan 8.250 nan 0.000 0.427 65 I N 3.141 123.526 120.570 -0.309 0.000 2.519 65 I HA 0.198 4.405 4.170 0.062 0.000 0.287 65 I C 0.134 176.163 176.117 -0.146 0.000 1.047 65 I CA 0.599 61.766 61.300 -0.221 0.000 1.381 65 I CB 1.573 39.491 38.000 -0.136 0.000 1.417 65 I HN 0.733 nan 8.210 nan 0.000 0.540 66 T N 2.180 116.659 114.554 -0.125 0.000 2.841 66 T HA 0.416 4.803 4.350 0.062 0.000 0.296 66 T C -0.416 174.254 174.700 -0.050 0.000 1.166 66 T CA -1.189 60.862 62.100 -0.082 0.000 1.007 66 T CB 0.925 69.740 68.868 -0.087 0.000 1.253 66 T HN 0.365 nan 8.240 nan 0.000 0.511 67 N N 0.257 118.958 118.700 0.001 0.000 2.652 67 N HA -0.135 4.642 4.740 0.062 0.000 0.281 67 N C -0.989 174.600 175.510 0.131 0.000 1.084 67 N CA 0.309 53.401 53.050 0.070 0.000 0.775 67 N CB -1.362 37.197 38.487 0.120 0.000 0.923 67 N HN 0.642 nan 8.380 nan 0.000 0.558 68 I N 0.566 121.192 120.570 0.092 0.000 2.396 68 I HA 0.122 4.329 4.170 0.062 0.000 0.289 68 I C 0.796 176.967 176.117 0.090 0.000 1.056 68 I CA 0.231 61.597 61.300 0.109 0.000 1.365 68 I CB 0.807 38.853 38.000 0.077 0.000 1.407 68 I HN 0.150 nan 8.210 nan 0.000 0.509 69 T N 3.773 118.385 114.554 0.098 0.000 2.932 69 T HA 0.654 5.041 4.350 0.062 0.000 0.289 69 T C -0.260 174.432 174.700 -0.012 0.000 1.039 69 T CA -0.675 61.446 62.100 0.033 0.000 1.024 69 T CB 2.055 70.930 68.868 0.012 0.000 1.090 69 T HN 0.635 nan 8.240 nan 0.000 0.496 70 T N 0.682 115.215 114.554 -0.036 0.000 2.802 70 T HA 0.555 4.942 4.350 0.062 0.000 0.311 70 T C -2.398 172.265 174.700 -0.061 0.000 1.405 70 T CA -0.612 61.450 62.100 -0.064 0.000 1.016 70 T CB 2.057 70.888 68.868 -0.061 0.000 1.352 70 T HN 0.622 nan 8.240 nan 0.000 0.498 71 D N 0.625 120.981 120.400 -0.073 0.000 2.859 71 D HA 0.609 5.286 4.640 0.062 0.000 0.223 71 D C -1.488 174.777 176.300 -0.059 0.000 1.218 71 D CA -0.169 53.795 54.000 -0.059 0.000 0.850 71 D CB 2.243 43.009 40.800 -0.056 0.000 1.656 71 D HN 0.695 nan 8.370 nan 0.000 0.484 72 S N 2.630 118.298 115.700 -0.054 0.000 2.668 72 S HA 0.653 5.160 4.470 0.062 0.000 0.277 72 S C -0.402 174.158 174.600 -0.066 0.000 1.170 72 S CA -1.093 57.069 58.200 -0.064 0.000 0.994 72 S CB 1.792 64.953 63.200 -0.064 0.000 1.051 72 S HN 0.355 nan 8.310 nan 0.000 0.484 73 R N 1.214 121.665 120.500 -0.082 0.000 2.546 73 R HA 0.585 4.962 4.340 0.062 0.000 0.266 73 R C 0.192 176.437 176.300 -0.092 0.000 1.086 73 R CA -0.553 55.500 56.100 -0.079 0.000 1.160 73 R CB 0.489 30.743 30.300 -0.077 0.000 1.138 73 R HN 0.757 nan 8.270 nan 0.000 0.567 74 c N 1.001 119.557 118.600 -0.073 0.000 2.574 74 c HA 0.324 4.931 4.570 0.062 0.000 0.335 74 c C -1.791 172.261 174.090 -0.063 0.000 1.493 74 c CA -1.045 55.245 56.329 -0.065 0.000 2.217 74 c CB 0.062 42.541 42.510 -0.051 0.000 2.056 74 c HN 0.521 nan 8.230 nan 0.000 0.607 75 P HA 0.122 nan 4.420 nan 0.000 0.270 75 P C 0.249 177.550 177.300 0.001 0.000 1.223 75 P CA 1.244 64.341 63.100 -0.004 0.000 0.785 75 P CB 0.130 31.847 31.700 0.029 0.000 0.923 76 T N -1.964 112.602 114.554 0.020 0.000 3.799 76 T HA -0.279 4.108 4.350 0.062 0.000 0.358 76 T C 0.186 174.888 174.700 0.004 0.000 0.759 76 T CA 1.092 63.204 62.100 0.021 0.000 1.869 76 T CB -2.685 66.199 68.868 0.026 0.000 1.837 76 T HN 0.675 nan 8.240 nan 0.000 0.762 77 Q N 0.162 119.955 119.800 -0.012 0.000 2.074 77 Q HA 0.475 4.852 4.340 0.062 0.000 0.265 77 Q C 0.987 176.970 176.000 -0.029 0.000 0.855 77 Q CA -0.274 55.517 55.803 -0.020 0.000 1.083 77 Q CB 1.163 29.884 28.738 -0.028 0.000 1.260 77 Q HN 1.134 nan 8.270 nan 0.000 0.427 78 G N 2.193 110.981 108.800 -0.020 0.000 2.916 78 G HA2 -0.297 3.700 3.960 0.062 0.000 0.533 78 G HA3 -0.297 3.700 3.960 0.062 0.000 0.533 78 G C -0.189 174.677 174.900 -0.056 0.000 1.516 78 G CA -0.266 44.821 45.100 -0.023 0.000 0.944 78 G HN 0.468 nan 8.290 nan 0.000 0.555 79 E N 0.293 120.458 120.200 -0.058 0.000 2.408 79 E HA 0.545 4.932 4.350 0.062 0.000 0.259 79 E C 0.833 177.421 176.600 -0.021 0.000 1.110 79 E CA -0.270 56.078 56.400 -0.088 0.000 0.929 79 E CB 0.575 30.151 29.700 -0.207 0.000 0.971 79 E HN 1.430 nan 8.360 nan 0.000 0.438 80 A N 2.157 125.006 122.820 0.047 0.000 2.240 80 A HA 0.630 4.987 4.320 0.062 0.000 0.292 80 A C -0.247 177.419 177.584 0.137 0.000 1.121 80 A CA -0.704 51.366 52.037 0.054 0.000 0.851 80 A CB 0.531 19.540 19.000 0.015 0.000 1.167 80 A HN 0.689 nan 8.150 nan 0.000 0.503 81 I N -0.697 119.905 120.570 0.054 0.000 2.722 81 I HA 0.498 4.705 4.170 0.062 0.000 0.292 81 I C -1.859 174.244 176.117 -0.023 0.000 1.267 81 I CA -0.614 60.713 61.300 0.045 0.000 1.036 81 I CB 1.448 39.471 38.000 0.040 0.000 1.281 81 I HN 0.573 nan 8.210 nan 0.000 0.423 82 L N 8.122 129.312 121.223 -0.056 0.000 2.342 82 L HA 0.614 4.991 4.340 0.062 0.000 0.271 82 L C -1.760 175.053 176.870 -0.096 0.000 1.008 82 L CA -1.413 53.372 54.840 -0.091 0.000 0.818 82 L CB 2.172 44.152 42.059 -0.130 0.000 1.296 82 L HN 0.430 nan 8.230 nan 0.000 0.427 83 P HA -0.077 nan 4.420 nan 0.000 0.233 83 P C 0.635 177.840 177.300 -0.159 0.000 1.167 83 P CA 0.819 63.854 63.100 -0.108 0.000 0.770 83 P CB 0.465 32.105 31.700 -0.101 0.000 0.837 84 E N 0.537 120.586 120.200 -0.252 0.000 2.347 84 E HA -0.116 4.271 4.350 0.062 0.000 0.196 84 E C 1.707 178.205 176.600 -0.169 0.000 1.008 84 E CA 0.682 56.838 56.400 -0.406 0.000 0.852 84 E CB -0.565 28.736 29.700 -0.665 0.000 0.783 84 E HN 0.465 nan 8.360 nan 0.000 0.505 85 E N -0.066 120.073 120.200 -0.100 0.000 2.409 85 E HA -0.153 4.234 4.350 0.062 0.000 0.198 85 E C 1.272 177.869 176.600 -0.005 0.000 1.024 85 E CA 0.512 56.894 56.400 -0.032 0.000 0.861 85 E CB 0.149 29.838 29.700 -0.018 0.000 0.788 85 E HN 0.095 nan 8.360 nan 0.000 0.521 86 Q N 0.201 119.986 119.800 -0.024 0.000 2.378 86 Q HA 0.075 4.452 4.340 0.062 0.000 0.229 86 Q C 0.290 176.294 176.000 0.006 0.000 0.882 86 Q CA 0.212 56.010 55.803 -0.008 0.000 0.936 86 Q CB 0.469 29.197 28.738 -0.017 0.000 1.092 86 Q HN 0.128 nan 8.270 nan 0.000 0.535 87 D N -0.237 120.169 120.400 0.009 0.000 2.362 87 D HA -0.040 4.637 4.640 0.062 0.000 0.238 87 D C 0.574 176.941 176.300 0.113 0.000 1.212 87 D CA 0.381 54.428 54.000 0.078 0.000 0.902 87 D CB 0.963 41.855 40.800 0.152 0.000 1.180 87 D HN 0.072 nan 8.370 nan 0.000 0.445 88 Q N 0.933 120.797 119.800 0.106 0.000 2.350 88 Q HA 0.038 4.415 4.340 0.062 0.000 0.225 88 Q C 0.949 176.993 176.000 0.074 0.000 0.878 88 Q CA 0.059 55.895 55.803 0.054 0.000 0.935 88 Q CB 0.201 28.930 28.738 -0.016 0.000 1.099 88 Q HN 0.412 nan 8.270 nan 0.000 0.527 89 N N 0.180 118.964 118.700 0.139 0.000 2.512 89 N HA -0.069 4.708 4.740 0.062 0.000 0.183 89 N C -0.303 175.213 175.510 0.010 0.000 1.073 89 N CA 0.686 53.787 53.050 0.085 0.000 0.911 89 N CB 0.048 38.564 38.487 0.049 0.000 0.964 89 N HN 0.210 nan 8.380 nan 0.000 0.447 90 Y N -0.488 119.859 120.300 0.079 0.000 2.352 90 Y HA 0.433 5.021 4.550 0.064 0.000 0.339 90 Y C 0.065 176.019 175.900 0.090 0.000 0.992 90 Y CA -0.928 57.228 58.100 0.093 0.000 1.100 90 Y CB 1.774 40.269 38.460 0.059 0.000 1.192 90 Y HN -0.342 nan 8.280 nan 0.000 0.458 91 V N 4.114 124.192 119.914 0.273 0.000 2.435 91 V HA 0.663 4.820 4.120 0.062 0.000 0.290 91 V C -0.993 175.301 176.094 0.335 0.000 1.030 91 V CA -0.499 61.956 62.300 0.259 0.000 0.881 91 V CB 0.317 32.280 31.823 0.233 0.000 0.983 91 V HN 0.945 nan 8.190 nan 0.000 0.445 92 c N 5.899 124.636 118.600 0.229 0.000 2.698 92 c HA 0.669 5.276 4.570 0.062 0.000 0.309 92 c C -0.446 173.642 174.090 -0.003 0.000 1.186 92 c CA -1.238 55.116 56.329 0.042 0.000 1.474 92 c CB 1.583 44.053 42.510 -0.066 0.000 2.020 92 c HN 0.930 nan 8.230 nan 0.000 0.474 93 K N 1.351 121.580 120.400 -0.285 0.000 2.482 93 K HA 0.407 4.764 4.320 0.062 0.000 0.251 93 K C -0.800 175.665 176.600 -0.224 0.000 0.936 93 K CA -0.432 55.765 56.287 -0.151 0.000 0.791 93 K CB 1.010 33.497 32.500 -0.022 0.000 1.213 93 K HN 0.870 nan 8.250 nan 0.000 0.428 94 H N 0.722 119.765 119.070 -0.043 0.000 2.546 94 H HA 0.291 4.884 4.556 0.062 0.000 0.365 94 H C 0.008 175.365 175.328 0.048 0.000 1.220 94 H CA 0.390 56.438 56.048 -0.001 0.000 1.386 94 H CB 2.093 31.893 29.762 0.065 0.000 1.510 94 H HN 0.622 nan 8.280 nan 0.000 0.591 95 T N 0.455 115.170 114.554 0.267 0.000 2.686 95 T HA 0.285 4.671 4.350 0.062 0.000 0.308 95 T C -2.026 172.925 174.700 0.419 0.000 1.667 95 T CA -0.653 61.624 62.100 0.295 0.000 0.987 95 T CB 0.442 69.387 68.868 0.129 0.000 1.652 95 T HN 0.335 nan 8.240 nan 0.000 0.496 96 Y N 1.493 121.809 120.300 0.027 0.000 2.328 96 Y HA 0.586 5.172 4.550 0.061 0.000 0.333 96 Y C 0.161 176.077 175.900 0.027 0.000 0.958 96 Y CA -1.147 56.969 58.100 0.026 0.000 1.167 96 Y CB 1.640 40.113 38.460 0.022 0.000 1.151 96 Y HN 0.547 nan 8.280 nan 0.000 0.470 97 V N 0.338 120.310 119.914 0.097 0.000 2.495 97 V HA 0.572 4.729 4.120 0.062 0.000 0.298 97 V C -0.214 175.918 176.094 0.064 0.000 1.031 97 V CA -1.102 61.242 62.300 0.074 0.000 0.871 97 V CB 1.539 33.386 31.823 0.041 0.000 0.988 97 V HN 0.570 nan 8.190 nan 0.000 0.432 98 D N 4.410 124.859 120.400 0.081 0.000 2.571 98 D HA 0.187 4.864 4.640 0.062 0.000 0.231 98 D C 0.084 176.425 176.300 0.068 0.000 1.133 98 D CA 0.827 54.879 54.000 0.087 0.000 0.862 98 D CB 0.334 41.191 40.800 0.094 0.000 1.179 98 D HN 0.550 nan 8.370 nan 0.000 0.474 99 R N 1.092 121.634 120.500 0.069 0.000 2.673 99 R HA 0.776 5.153 4.340 0.062 0.000 0.281 99 R C 0.241 176.534 176.300 -0.012 0.000 0.991 99 R CA -0.874 55.238 56.100 0.020 0.000 0.896 99 R CB 2.308 32.598 30.300 -0.018 0.000 1.201 99 R HN 0.571 nan 8.270 nan 0.000 0.457 100 G N -0.058 108.676 108.800 -0.111 0.000 2.731 100 G HA2 0.279 4.276 3.960 0.062 0.000 0.309 100 G HA3 0.279 4.276 3.960 0.062 0.000 0.309 100 G C -0.405 174.313 174.900 -0.303 0.000 1.273 100 G CA -0.522 44.264 45.100 -0.522 0.000 0.798 100 G HN 0.416 nan 8.290 nan 0.000 0.509 101 W N 0.643 121.546 121.300 -0.660 0.000 2.335 101 W HA -0.000 4.697 4.660 0.061 0.000 0.311 101 W C 2.583 179.032 176.519 -0.118 0.000 1.213 101 W CA 1.819 59.000 57.345 -0.273 0.000 1.274 101 W CB -1.154 28.248 29.460 -0.096 0.000 1.148 101 W HN 0.699 nan 8.180 nan 0.000 0.498 102 G N 1.092 110.020 108.800 0.212 0.000 2.631 102 G HA2 -0.368 3.629 3.960 0.062 0.000 0.219 102 G HA3 -0.368 3.629 3.960 0.062 0.000 0.219 102 G C 0.886 175.827 174.900 0.067 0.000 1.214 102 G CA 1.572 46.754 45.100 0.137 0.000 0.785 102 G HN 0.451 nan 8.290 nan 0.000 0.596 103 N N -0.320 118.404 118.700 0.039 0.000 2.455 103 N HA 0.412 5.189 4.740 0.062 0.000 0.258 103 N C 1.040 176.541 175.510 -0.015 0.000 1.158 103 N CA 0.643 53.701 53.050 0.012 0.000 0.893 103 N CB 0.437 38.932 38.487 0.014 0.000 1.173 103 N HN 0.609 nan 8.380 nan 0.000 0.503 104 G N -1.226 107.559 108.800 -0.025 0.000 2.157 104 G HA2 -0.260 3.736 3.960 0.062 0.000 0.248 104 G HA3 -0.260 3.736 3.960 0.062 0.000 0.248 104 G C -0.283 174.573 174.900 -0.073 0.000 0.979 104 G CA 0.019 45.088 45.100 -0.052 0.000 0.650 104 G HN 0.495 nan 8.290 nan 0.000 0.529 105 c N 1.217 119.768 118.600 -0.082 0.000 2.386 105 c HA 0.624 5.231 4.570 0.062 0.000 0.318 105 c C 1.948 175.975 174.090 -0.105 0.000 1.128 105 c CA -0.047 56.225 56.329 -0.095 0.000 1.438 105 c CB 0.340 42.796 42.510 -0.090 0.000 1.987 105 c HN 0.807 nan 8.230 nan 0.000 0.426 106 G N 2.371 111.107 108.800 -0.107 0.000 2.568 106 G HA2 -0.132 3.865 3.960 0.062 0.000 0.220 106 G HA3 -0.132 3.865 3.960 0.062 0.000 0.220 106 G C 0.543 175.521 174.900 0.130 0.000 1.104 106 G CA 0.808 45.867 45.100 -0.068 0.000 0.738 106 G HN 0.674 nan 8.290 nan 0.000 0.574 107 L N -0.628 120.583 121.223 -0.020 0.000 2.334 107 L HA 0.634 5.011 4.340 0.062 0.000 0.272 107 L C -0.801 175.969 176.870 -0.167 0.000 1.020 107 L CA -1.112 53.727 54.840 -0.001 0.000 0.812 107 L CB 1.780 43.858 42.059 0.031 0.000 1.264 107 L HN -0.040 nan 8.230 nan 0.000 0.439 108 F N 0.730 120.720 119.950 0.067 0.000 2.469 108 F HA 0.782 5.346 4.527 0.062 0.000 0.332 108 F C 0.684 176.500 175.800 0.026 0.000 1.103 108 F CA -0.118 57.899 58.000 0.028 0.000 0.979 108 F CB 1.979 40.964 39.000 -0.025 0.000 1.137 108 F HN 0.483 nan 8.300 nan 0.000 0.463 109 G N 2.014 110.945 108.800 0.218 0.000 2.343 109 G HA2 0.185 4.181 3.960 0.062 0.000 0.289 109 G HA3 0.185 4.181 3.960 0.062 0.000 0.289 109 G C -1.992 172.981 174.900 0.120 0.000 1.295 109 G CA -1.218 43.968 45.100 0.144 0.000 0.869 109 G HN 0.241 nan 8.290 nan 0.000 0.522 110 K N 0.806 121.282 120.400 0.127 0.000 2.285 110 K HA 0.519 4.876 4.320 0.062 0.000 0.286 110 K C 0.710 177.359 176.600 0.082 0.000 1.072 110 K CA 0.048 56.427 56.287 0.153 0.000 0.913 110 K CB 1.275 33.928 32.500 0.254 0.000 1.067 110 K HN 0.819 nan 8.250 nan 0.000 0.479 111 G N 1.021 109.807 108.800 -0.024 0.000 2.557 111 G HA2 0.175 4.172 3.960 0.062 0.000 0.292 111 G HA3 0.175 4.172 3.960 0.062 0.000 0.292 111 G C -0.430 174.185 174.900 -0.474 0.000 1.237 111 G CA -0.369 44.633 45.100 -0.164 0.000 0.978 111 G HN 0.459 nan 8.290 nan 0.000 0.498 112 S N -1.473 113.919 115.700 -0.513 0.000 2.651 112 S HA 0.766 5.273 4.470 0.062 0.000 0.291 112 S C -0.742 173.680 174.600 -0.296 0.000 1.141 112 S CA -0.684 57.090 58.200 -0.711 0.000 1.027 112 S CB 0.925 63.817 63.200 -0.513 0.000 1.043 112 S HN 0.715 nan 8.310 nan 0.000 0.530 113 L N 3.100 124.227 121.223 -0.161 0.000 2.591 113 L HA 0.741 5.118 4.340 0.062 0.000 0.257 113 L C -1.686 175.176 176.870 -0.013 0.000 0.935 113 L CA -0.549 54.256 54.840 -0.059 0.000 0.873 113 L CB 1.826 43.847 42.059 -0.063 0.000 1.397 113 L HN 0.591 nan 8.230 nan 0.000 0.414 114 V N 2.800 122.643 119.914 -0.118 0.000 2.841 114 V HA 0.799 4.956 4.120 0.062 0.000 0.310 114 V C -0.706 175.225 176.094 -0.271 0.000 1.090 114 V CA 0.109 62.215 62.300 -0.322 0.000 0.930 114 V CB 2.548 33.973 31.823 -0.662 0.000 1.014 114 V HN 0.884 nan 8.190 nan 0.000 0.425 115 T N 4.602 118.952 114.554 -0.340 0.000 2.908 115 T HA 0.718 5.105 4.350 0.062 0.000 0.290 115 T C -0.853 173.700 174.700 -0.245 0.000 1.034 115 T CA -0.452 61.477 62.100 -0.284 0.000 1.010 115 T CB 1.508 70.157 68.868 -0.365 0.000 1.068 115 T HN 0.849 nan 8.240 nan 0.000 0.481 116 c N 1.401 119.966 118.600 -0.059 0.000 2.898 116 c HA 0.960 5.567 4.570 0.062 0.000 0.304 116 c C -0.493 173.762 174.090 0.275 0.000 1.237 116 c CA -0.748 55.658 56.329 0.129 0.000 1.529 116 c CB 1.304 43.894 42.510 0.133 0.000 2.021 116 c HN 1.121 nan 8.230 nan 0.000 0.474 117 A N 1.926 124.961 122.820 0.360 0.000 2.476 117 A HA 0.629 4.986 4.320 0.062 0.000 0.280 117 A C -0.836 176.699 177.584 -0.082 0.000 1.081 117 A CA -0.479 51.672 52.037 0.189 0.000 0.753 117 A CB 0.611 19.736 19.000 0.208 0.000 1.248 117 A HN 0.882 nan 8.150 nan 0.000 0.424 118 K N 2.058 122.157 120.400 -0.501 0.000 2.472 118 K HA 0.242 4.599 4.320 0.062 0.000 0.280 118 K C -0.990 175.460 176.600 -0.250 0.000 1.028 118 K CA 0.335 56.127 56.287 -0.825 0.000 1.045 118 K CB 0.128 32.167 32.500 -0.768 0.000 0.902 118 K HN 0.501 nan 8.250 nan 0.000 0.478 119 F N 4.221 124.005 119.950 -0.277 0.000 2.427 119 F HA 0.263 4.824 4.527 0.056 0.000 0.346 119 F C -0.631 175.112 175.800 -0.096 0.000 1.120 119 F CA -0.344 57.566 58.000 -0.150 0.000 1.033 119 F CB 1.444 40.385 39.000 -0.099 0.000 1.126 119 F HN 0.567 nan 8.300 nan 0.000 0.462 120 Q N 6.495 126.187 119.800 -0.181 0.000 2.310 120 Q HA 0.375 4.752 4.340 0.062 0.000 0.270 120 Q C -1.576 174.295 176.000 -0.214 0.000 1.025 120 Q CA -0.719 55.066 55.803 -0.031 0.000 0.772 120 Q CB 1.593 30.286 28.738 -0.076 0.000 1.253 120 Q HN 0.871 nan 8.270 nan 0.000 0.450 121 c N 6.082 124.687 118.600 0.007 0.000 2.394 121 c HA 0.389 4.996 4.570 0.062 0.000 0.362 121 c C 1.314 175.355 174.090 -0.081 0.000 1.268 121 c CA -0.502 55.716 56.329 -0.186 0.000 1.828 121 c CB -0.934 41.236 42.510 -0.566 0.000 2.442 121 c HN 1.072 nan 8.230 nan 0.000 0.549 122 L N 3.144 124.283 121.223 -0.140 0.000 2.051 122 L HA 0.232 4.609 4.340 0.062 0.000 0.202 122 L C 0.927 177.774 176.870 -0.037 0.000 1.097 122 L CA 0.997 55.790 54.840 -0.077 0.000 0.762 122 L CB -0.570 41.426 42.059 -0.104 0.000 0.913 122 L HN 0.582 nan 8.230 nan 0.000 0.447 123 E N -0.238 119.925 120.200 -0.063 0.000 2.191 123 E HA 0.410 4.797 4.350 0.062 0.000 0.274 123 E C -0.888 175.694 176.600 -0.030 0.000 0.948 123 E CA -0.283 56.102 56.400 -0.026 0.000 0.802 123 E CB 1.834 31.515 29.700 -0.033 0.000 1.137 123 E HN 0.260 nan 8.360 nan 0.000 0.397 124 S N 1.725 117.448 115.700 0.038 0.000 2.550 124 S HA 0.554 5.061 4.470 0.062 0.000 0.270 124 S C -0.680 173.995 174.600 0.125 0.000 1.145 124 S CA -0.882 57.366 58.200 0.081 0.000 0.852 124 S CB 0.668 63.987 63.200 0.198 0.000 1.119 124 S HN 0.398 nan 8.310 nan 0.000 0.465 125 I N 1.438 122.095 120.570 0.145 0.000 2.440 125 I HA 0.363 4.570 4.170 0.062 0.000 0.294 125 I C -0.017 176.247 176.117 0.244 0.000 0.995 125 I CA -0.306 61.099 61.300 0.175 0.000 1.306 125 I CB 1.282 39.383 38.000 0.167 0.000 1.407 125 I HN 0.712 nan 8.210 nan 0.000 0.501 126 E N 4.190 124.519 120.200 0.216 0.000 2.191 126 E HA 0.396 4.783 4.350 0.062 0.000 0.263 126 E C -0.341 176.351 176.600 0.154 0.000 0.881 126 E CA -0.595 55.928 56.400 0.206 0.000 0.757 126 E CB 1.893 31.677 29.700 0.140 0.000 1.147 126 E HN 0.749 nan 8.360 nan 0.000 0.414 127 G N 3.589 112.486 108.800 0.161 0.000 2.404 127 G HA2 0.219 4.216 3.960 0.062 0.000 0.316 127 G HA3 0.219 4.216 3.960 0.062 0.000 0.316 127 G C -0.173 174.576 174.900 -0.251 0.000 1.074 127 G CA -0.467 44.416 45.100 -0.363 0.000 0.989 127 G HN 0.238 nan 8.290 nan 0.000 0.430 128 K N 1.361 121.636 120.400 -0.209 0.000 2.095 128 K HA 0.448 4.805 4.320 0.062 0.000 0.252 128 K C -1.100 175.404 176.600 -0.159 0.000 0.977 128 K CA -0.931 55.282 56.287 -0.123 0.000 0.900 128 K CB 2.479 34.939 32.500 -0.067 0.000 1.060 128 K HN 0.333 nan 8.250 nan 0.000 0.449 129 I N 2.239 122.746 120.570 -0.104 0.000 2.420 129 I HA 0.091 4.298 4.170 0.062 0.000 0.282 129 I C -0.767 175.277 176.117 -0.121 0.000 1.019 129 I CA -0.698 60.539 61.300 -0.106 0.000 1.130 129 I CB 1.252 39.224 38.000 -0.046 0.000 1.262 129 I HN 0.350 nan 8.210 nan 0.000 0.454 130 V N 5.562 125.349 119.914 -0.210 0.000 2.850 130 V HA 0.818 4.975 4.120 0.062 0.000 0.315 130 V C -0.721 175.237 176.094 -0.226 0.000 1.064 130 V CA -0.305 61.819 62.300 -0.294 0.000 0.979 130 V CB 1.622 33.101 31.823 -0.574 0.000 1.039 130 V HN 0.799 nan 8.190 nan 0.000 0.452 131 Q N 0.139 119.876 119.800 -0.104 0.000 2.565 131 Q HA 0.476 4.853 4.340 0.062 0.000 0.294 131 Q C 0.300 176.419 176.000 0.198 0.000 1.005 131 Q CA -0.884 54.980 55.803 0.101 0.000 0.771 131 Q CB 1.763 30.539 28.738 0.063 0.000 1.486 131 Q HN 0.775 nan 8.270 nan 0.000 0.422 132 H N 0.843 120.024 119.070 0.185 0.000 2.517 132 H HA -0.187 4.407 4.556 0.063 0.000 0.292 132 H C 0.064 175.415 175.328 0.038 0.000 1.062 132 H CA 2.171 58.269 56.048 0.083 0.000 1.117 132 H CB 0.226 29.992 29.762 0.006 0.000 1.415 132 H HN 0.593 nan 8.280 nan 0.000 0.631 133 E N 0.869 121.172 120.200 0.172 0.000 2.443 133 E HA -0.034 4.353 4.350 0.062 0.000 0.310 133 E C -0.147 176.469 176.600 0.026 0.000 1.202 133 E CA 0.122 56.564 56.400 0.070 0.000 1.301 133 E CB -0.161 29.565 29.700 0.044 0.000 1.104 133 E HN 0.436 nan 8.360 nan 0.000 0.487 134 N N 0.539 119.236 118.700 -0.004 0.000 1.900 134 N HA 0.098 4.875 4.740 0.062 0.000 0.227 134 N C -0.633 174.811 175.510 -0.110 0.000 1.411 134 N CA -0.105 52.914 53.050 -0.051 0.000 0.780 134 N CB 0.693 39.140 38.487 -0.067 0.000 1.082 134 N HN 0.098 nan 8.380 nan 0.000 0.505 135 L N 1.428 122.562 121.223 -0.149 0.000 2.343 135 L HA 0.504 4.881 4.340 0.062 0.000 0.275 135 L C -0.326 176.337 176.870 -0.345 0.000 1.056 135 L CA -0.396 54.258 54.840 -0.310 0.000 0.804 135 L CB 1.599 43.379 42.059 -0.466 0.000 1.203 135 L HN -0.110 nan 8.230 nan 0.000 0.440 136 K N 3.370 123.547 120.400 -0.373 0.000 2.675 136 K HA 0.335 4.692 4.320 0.062 0.000 0.224 136 K C -1.544 174.939 176.600 -0.196 0.000 1.003 136 K CA -0.567 55.588 56.287 -0.220 0.000 1.034 136 K CB 1.127 33.578 32.500 -0.081 0.000 1.218 136 K HN 0.279 nan 8.250 nan 0.000 0.507 137 Y N 0.440 120.761 120.300 0.036 0.000 2.411 137 Y HA 0.100 4.689 4.550 0.066 0.000 0.333 137 Y C 1.002 176.927 175.900 0.042 0.000 1.186 137 Y CA -0.125 58.002 58.100 0.045 0.000 1.381 137 Y CB 0.615 39.096 38.460 0.034 0.000 1.273 137 Y HN 0.215 nan 8.280 nan 0.000 0.546 138 T N 3.329 118.001 114.554 0.197 0.000 2.772 138 T HA 0.458 4.845 4.350 0.062 0.000 0.288 138 T C -0.536 174.227 174.700 0.106 0.000 0.994 138 T CA -0.663 61.510 62.100 0.121 0.000 0.951 138 T CB 0.530 69.449 68.868 0.085 0.000 0.933 138 T HN 0.337 nan 8.240 nan 0.000 0.447 139 V N 4.810 124.771 119.914 0.078 0.000 2.481 139 V HA 0.528 4.685 4.120 0.062 0.000 0.286 139 V C 0.034 176.144 176.094 0.027 0.000 1.042 139 V CA -0.881 61.447 62.300 0.046 0.000 0.928 139 V CB 1.657 33.498 31.823 0.030 0.000 0.986 139 V HN 0.817 nan 8.190 nan 0.000 0.462 140 I N 5.762 126.340 120.570 0.012 0.000 2.389 140 I HA 0.567 4.774 4.170 0.062 0.000 0.288 140 I C -0.968 175.141 176.117 -0.013 0.000 0.999 140 I CA -0.494 60.808 61.300 0.003 0.000 1.129 140 I CB 1.081 39.081 38.000 0.001 0.000 1.288 140 I HN 0.549 nan 8.210 nan 0.000 0.444 141 I N 7.035 127.596 120.570 -0.015 0.000 2.405 141 I HA 0.255 4.462 4.170 0.062 0.000 0.280 141 I C -0.365 175.729 176.117 -0.039 0.000 1.027 141 I CA -0.175 61.105 61.300 -0.034 0.000 1.161 141 I CB 1.598 39.577 38.000 -0.036 0.000 1.300 141 I HN 0.453 nan 8.210 nan 0.000 0.463 142 T N 5.667 120.196 114.554 -0.041 0.000 2.733 142 T HA 0.332 4.719 4.350 0.062 0.000 0.294 142 T C 0.258 174.920 174.700 -0.063 0.000 0.956 142 T CA -0.340 61.740 62.100 -0.033 0.000 0.987 142 T CB 1.026 69.893 68.868 -0.001 0.000 0.920 142 T HN 0.113 nan 8.240 nan 0.000 0.470 143 V N 4.240 124.077 119.914 -0.127 0.000 2.715 143 V HA 0.060 4.217 4.120 0.062 0.000 0.299 143 V C 0.967 176.997 176.094 -0.106 0.000 1.054 143 V CA -0.397 61.750 62.300 -0.255 0.000 1.077 143 V CB 0.247 31.710 31.823 -0.600 0.000 0.972 143 V HN 0.877 nan 8.190 nan 0.000 0.484 144 H N 3.431 122.362 119.070 -0.231 0.000 3.356 144 H HA 0.021 4.614 4.556 0.061 0.000 0.260 144 H C 1.082 176.345 175.328 -0.110 0.000 1.570 144 H CA -0.237 55.726 56.048 -0.142 0.000 1.547 144 H CB 0.266 29.955 29.762 -0.121 0.000 1.774 144 H HN 0.818 nan 8.280 nan 0.000 0.542 145 T N 1.249 115.821 114.554 0.030 0.000 2.701 145 T HA -0.085 4.302 4.350 0.062 0.000 0.263 145 T C 1.863 176.586 174.700 0.037 0.000 1.040 145 T CA 1.308 63.465 62.100 0.094 0.000 1.147 145 T CB -0.025 68.910 68.868 0.110 0.000 0.865 145 T HN 0.887 nan 8.240 nan 0.000 0.426 146 G N 1.270 110.054 108.800 -0.027 0.000 2.168 146 G HA2 -0.171 3.826 3.960 0.062 0.000 0.197 146 G HA3 -0.171 3.826 3.960 0.062 0.000 0.197 146 G C -0.166 174.711 174.900 -0.038 0.000 0.997 146 G CA 0.001 45.066 45.100 -0.058 0.000 0.658 146 G HN 0.517 nan 8.290 nan 0.000 0.513 147 D N 0.324 120.719 120.400 -0.010 0.000 2.478 147 D HA 0.045 4.722 4.640 0.062 0.000 0.234 147 D C 1.555 177.831 176.300 -0.040 0.000 1.154 147 D CA 0.402 54.406 54.000 0.007 0.000 0.874 147 D CB 0.583 41.412 40.800 0.049 0.000 1.198 147 D HN 0.393 nan 8.370 nan 0.000 0.455 148 Q N 1.985 121.734 119.800 -0.085 0.000 2.133 148 Q HA -0.227 4.150 4.340 0.062 0.000 0.208 148 Q C 0.953 176.714 176.000 -0.397 0.000 0.991 148 Q CA 1.622 57.255 55.803 -0.283 0.000 0.867 148 Q CB 0.096 28.569 28.738 -0.442 0.000 0.911 148 Q HN 0.617 nan 8.270 nan 0.000 0.417 149 H N -1.790 117.281 119.070 0.002 0.000 2.827 149 H HA 0.063 4.656 4.556 0.062 0.000 0.269 149 H C 1.345 176.668 175.328 -0.009 0.000 1.031 149 H CA 0.153 56.200 56.048 -0.001 0.000 1.202 149 H CB 0.259 30.024 29.762 0.005 0.000 1.511 149 H HN 0.378 nan 8.280 nan 0.000 0.517 150 Q N 1.905 121.752 119.800 0.079 0.000 2.522 150 Q HA -0.084 4.293 4.340 0.062 0.000 0.216 150 Q C 0.653 176.652 176.000 -0.003 0.000 0.986 150 Q CA 0.222 56.045 55.803 0.034 0.000 0.901 150 Q CB 0.065 28.808 28.738 0.008 0.000 0.954 150 Q HN 0.119 nan 8.270 nan 0.000 0.502 151 V N 0.996 120.904 119.914 -0.011 0.000 2.341 151 V HA 0.274 4.431 4.120 0.062 0.000 0.248 151 V C 0.571 176.663 176.094 -0.003 0.000 1.107 151 V CA 1.138 63.420 62.300 -0.030 0.000 1.069 151 V CB -0.471 31.329 31.823 -0.039 0.000 1.177 151 V HN 0.572 nan 8.190 nan 0.000 0.492 152 G N 4.538 113.337 108.800 -0.001 0.000 2.149 152 G HA2 -0.241 3.756 3.960 0.062 0.000 0.235 152 G HA3 -0.241 3.756 3.960 0.062 0.000 0.235 152 G C 0.123 175.030 174.900 0.011 0.000 1.018 152 G CA 0.236 45.342 45.100 0.009 0.000 0.728 152 G HN 0.719 nan 8.290 nan 0.000 0.508 153 N N 1.172 119.880 118.700 0.014 0.000 2.462 153 N HA 0.276 5.053 4.740 0.062 0.000 0.242 153 N C 1.391 176.905 175.510 0.007 0.000 1.010 153 N CA -0.040 53.019 53.050 0.015 0.000 0.939 153 N CB 0.531 39.034 38.487 0.027 0.000 1.127 153 N HN 0.632 nan 8.380 nan 0.000 0.509 154 E N 0.455 120.655 120.200 -0.000 0.000 2.505 154 E HA -0.090 4.297 4.350 0.062 0.000 0.197 154 E C 0.987 177.585 176.600 -0.004 0.000 1.111 154 E CA 0.462 56.859 56.400 -0.006 0.000 0.887 154 E CB -0.127 29.564 29.700 -0.015 0.000 0.913 154 E HN 0.590 nan 8.360 nan 0.000 0.517 155 T N -1.141 113.413 114.554 0.001 0.000 3.045 155 T HA -0.165 4.222 4.350 0.062 0.000 0.239 155 T C 2.018 176.723 174.700 0.007 0.000 1.008 155 T CA 0.349 62.450 62.100 0.002 0.000 1.143 155 T CB -0.135 68.733 68.868 -0.000 0.000 0.894 155 T HN 0.194 nan 8.240 nan 0.000 0.451 156 Q N 2.430 122.237 119.800 0.013 0.000 2.449 156 Q HA 0.039 4.416 4.340 0.062 0.000 0.214 156 Q C 1.282 177.293 176.000 0.018 0.000 0.986 156 Q CA 1.117 56.932 55.803 0.020 0.000 0.893 156 Q CB -1.529 27.227 28.738 0.029 0.000 0.940 156 Q HN 0.598 nan 8.270 nan 0.000 0.477 157 G N 0.975 109.782 108.800 0.011 0.000 2.707 157 G HA2 0.160 4.157 3.960 0.062 0.000 0.231 157 G HA3 0.160 4.157 3.960 0.062 0.000 0.231 157 G C -0.603 174.305 174.900 0.012 0.000 1.246 157 G CA -0.152 44.952 45.100 0.007 0.000 0.852 157 G HN 0.179 nan 8.290 nan 0.000 0.584 158 V N 1.719 121.638 119.914 0.009 0.000 2.313 158 V HA 0.239 4.396 4.120 0.062 0.000 0.278 158 V C 0.600 176.703 176.094 0.014 0.000 1.017 158 V CA -0.610 61.700 62.300 0.016 0.000 0.823 158 V CB 0.996 32.830 31.823 0.019 0.000 1.010 158 V HN 0.819 nan 8.190 nan 0.000 0.443 159 T N 4.483 119.048 114.554 0.018 0.000 2.919 159 T HA 0.570 4.957 4.350 0.062 0.000 0.302 159 T C 0.212 174.927 174.700 0.024 0.000 1.031 159 T CA 0.060 62.172 62.100 0.021 0.000 1.127 159 T CB 1.080 69.961 68.868 0.022 0.000 0.952 159 T HN 0.960 nan 8.240 nan 0.000 0.540 160 A N 3.076 125.913 122.820 0.029 0.000 2.437 160 A HA 0.619 4.976 4.320 0.062 0.000 0.293 160 A C -0.876 176.736 177.584 0.046 0.000 1.038 160 A CA -0.924 51.133 52.037 0.032 0.000 0.708 160 A CB 1.196 20.212 19.000 0.026 0.000 1.251 160 A HN 0.731 nan 8.150 nan 0.000 0.409 161 E N 1.085 121.313 120.200 0.047 0.000 2.133 161 E HA 0.587 4.974 4.350 0.062 0.000 0.274 161 E C -1.256 175.385 176.600 0.069 0.000 0.930 161 E CA -0.146 56.290 56.400 0.060 0.000 0.770 161 E CB 1.762 31.488 29.700 0.044 0.000 1.104 161 E HN 0.476 nan 8.360 nan 0.000 0.403 162 I N 2.801 123.436 120.570 0.109 0.000 2.448 162 I HA 0.206 4.413 4.170 0.062 0.000 0.281 162 I C -0.175 176.045 176.117 0.172 0.000 1.027 162 I CA -0.264 61.108 61.300 0.120 0.000 1.111 162 I CB 1.754 39.821 38.000 0.112 0.000 1.236 162 I HN 0.384 nan 8.210 nan 0.000 0.452 163 T N 2.698 117.312 114.554 0.100 0.000 2.881 163 T HA 0.187 4.574 4.350 0.062 0.000 0.278 163 T C 1.428 176.184 174.700 0.093 0.000 0.982 163 T CA -0.545 61.600 62.100 0.075 0.000 0.989 163 T CB 1.436 70.320 68.868 0.027 0.000 1.058 163 T HN 0.532 nan 8.240 nan 0.000 0.529 164 S N 1.206 116.952 115.700 0.077 0.000 2.383 164 S HA -0.160 4.347 4.470 0.062 0.000 0.229 164 S C 2.060 176.679 174.600 0.031 0.000 1.030 164 S CA 1.320 59.562 58.200 0.069 0.000 1.002 164 S CB -0.175 63.056 63.200 0.053 0.000 0.829 164 S HN 0.816 nan 8.310 nan 0.000 0.467 165 Q N -0.282 119.531 119.800 0.021 0.000 2.281 165 Q HA 0.404 4.781 4.340 0.062 0.000 0.215 165 Q C 0.795 176.801 176.000 0.010 0.000 0.867 165 Q CA 0.380 56.189 55.803 0.009 0.000 0.940 165 Q CB 0.319 29.060 28.738 0.004 0.000 1.111 165 Q HN 0.387 nan 8.270 nan 0.000 0.513 166 A N 1.709 124.540 122.820 0.019 0.000 2.708 166 A HA 0.241 4.598 4.320 0.062 0.000 0.293 166 A C 1.635 179.233 177.584 0.022 0.000 1.303 166 A CA 0.208 52.255 52.037 0.018 0.000 0.949 166 A CB -0.194 18.819 19.000 0.021 0.000 1.121 166 A HN 0.415 nan 8.150 nan 0.000 0.542 167 S N -0.585 115.127 115.700 0.019 0.000 2.434 167 S HA -0.175 4.332 4.470 0.062 0.000 0.243 167 S C 1.010 175.616 174.600 0.010 0.000 1.045 167 S CA 2.023 60.233 58.200 0.017 0.000 1.019 167 S CB -0.626 62.574 63.200 -0.000 0.000 0.811 167 S HN 0.879 nan 8.310 nan 0.000 0.485 168 T N 0.374 114.932 114.554 0.007 0.000 2.890 168 T HA 0.718 5.105 4.350 0.062 0.000 0.295 168 T C -0.632 174.074 174.700 0.010 0.000 0.993 168 T CA -0.064 62.039 62.100 0.005 0.000 0.979 168 T CB 1.163 70.028 68.868 -0.004 0.000 0.967 168 T HN 0.656 nan 8.240 nan 0.000 0.441 169 A N 4.171 127.000 122.820 0.015 0.000 2.483 169 A HA 0.972 5.329 4.320 0.062 0.000 0.286 169 A C -1.163 176.432 177.584 0.017 0.000 1.207 169 A CA -1.040 51.007 52.037 0.017 0.000 0.764 169 A CB 1.528 20.541 19.000 0.022 0.000 1.341 169 A HN 0.897 nan 8.150 nan 0.000 0.428 170 E N -0.242 119.969 120.200 0.018 0.000 2.256 170 E HA 0.681 5.068 4.350 0.062 0.000 0.268 170 E C -0.657 175.956 176.600 0.021 0.000 0.877 170 E CA -0.741 55.671 56.400 0.019 0.000 0.757 170 E CB 1.969 31.681 29.700 0.020 0.000 1.183 170 E HN 0.935 nan 8.360 nan 0.000 0.418 171 A N 4.084 126.916 122.820 0.021 0.000 2.305 171 A HA 0.576 4.933 4.320 0.062 0.000 0.322 171 A C -0.279 177.323 177.584 0.030 0.000 1.187 171 A CA -0.876 51.175 52.037 0.023 0.000 0.825 171 A CB 0.406 19.417 19.000 0.018 0.000 1.164 171 A HN 0.727 nan 8.150 nan 0.000 0.498 172 I N 3.845 124.436 120.570 0.034 0.000 2.307 172 I HA 0.170 4.377 4.170 0.062 0.000 0.287 172 I C -0.869 175.284 176.117 0.059 0.000 1.054 172 I CA -0.145 61.181 61.300 0.044 0.000 1.218 172 I CB 0.531 38.553 38.000 0.037 0.000 1.398 172 I HN 0.485 nan 8.210 nan 0.000 0.475 173 L N 7.657 128.931 121.223 0.084 0.000 2.260 173 L HA 0.430 4.807 4.340 0.062 0.000 0.289 173 L C -2.325 174.654 176.870 0.182 0.000 1.057 173 L CA -1.990 52.929 54.840 0.132 0.000 0.811 173 L CB -0.235 41.904 42.059 0.134 0.000 1.184 173 L HN 0.257 nan 8.230 nan 0.000 0.429 174 P HA -0.043 nan 4.420 nan 0.000 0.256 174 P C -0.100 177.220 177.300 0.034 0.000 1.173 174 P CA 0.493 63.649 63.100 0.093 0.000 0.768 174 P CB 0.207 31.957 31.700 0.083 0.000 0.758 175 E N 0.513 120.670 120.200 -0.071 0.000 2.868 175 E HA -0.264 4.123 4.350 0.062 0.000 0.278 175 E C -0.294 175.981 176.600 -0.542 0.000 1.009 175 E CA 0.730 56.973 56.400 -0.261 0.000 0.856 175 E CB -2.032 27.474 29.700 -0.322 0.000 1.428 175 E HN 0.590 nan 8.360 nan 0.000 0.423 176 Y N -2.159 118.146 120.300 0.008 0.000 2.460 176 Y HA 0.367 4.954 4.550 0.062 0.000 0.276 176 Y C 1.594 177.495 175.900 0.002 0.000 1.119 176 Y CA 0.581 58.681 58.100 0.000 0.000 1.181 176 Y CB 1.342 39.800 38.460 -0.004 0.000 1.304 176 Y HN 0.252 nan 8.280 nan 0.000 0.536 177 G N 0.460 109.337 108.800 0.127 0.000 2.637 177 G HA2 0.032 4.029 3.960 0.062 0.000 0.211 177 G HA3 0.032 4.029 3.960 0.062 0.000 0.211 177 G C -0.597 174.347 174.900 0.072 0.000 1.213 177 G CA -0.294 44.853 45.100 0.078 0.000 1.207 177 G HN 0.370 nan 8.290 nan 0.000 0.559 178 T N -1.343 113.247 114.554 0.059 0.000 3.071 178 T HA 0.599 4.986 4.350 0.062 0.000 0.311 178 T C -1.116 173.606 174.700 0.036 0.000 1.042 178 T CA -0.141 61.985 62.100 0.045 0.000 1.028 178 T CB 2.109 70.998 68.868 0.035 0.000 1.068 178 T HN 1.583 nan 8.240 nan 0.000 0.451 179 L N 3.054 124.294 121.223 0.028 0.000 2.276 179 L HA 0.767 5.144 4.340 0.062 0.000 0.286 179 L C 0.366 177.247 176.870 0.018 0.000 1.024 179 L CA 0.039 54.889 54.840 0.018 0.000 0.826 179 L CB 0.628 42.688 42.059 0.003 0.000 1.211 179 L HN 0.999 nan 8.230 nan 0.000 0.422 180 G N 5.549 114.362 108.800 0.022 0.000 2.372 180 G HA2 0.554 4.551 3.960 0.062 0.000 0.283 180 G HA3 0.554 4.551 3.960 0.062 0.000 0.283 180 G C -1.103 173.810 174.900 0.021 0.000 1.177 180 G CA -0.517 44.596 45.100 0.022 0.000 0.842 180 G HN 0.652 nan 8.290 nan 0.000 0.503 181 L N 0.095 121.327 121.223 0.016 0.000 2.354 181 L HA 0.698 5.075 4.340 0.062 0.000 0.269 181 L C -0.005 176.868 176.870 0.005 0.000 1.005 181 L CA -0.997 53.850 54.840 0.011 0.000 0.819 181 L CB 2.500 44.562 42.059 0.005 0.000 1.311 181 L HN 0.500 nan 8.230 nan 0.000 0.423 182 E N 1.226 121.425 120.200 -0.001 0.000 3.037 182 E HA 0.406 4.793 4.350 0.062 0.000 0.220 182 E C -1.362 175.221 176.600 -0.027 0.000 1.142 182 E CA -0.393 55.998 56.400 -0.015 0.000 0.888 182 E CB 0.836 30.521 29.700 -0.025 0.000 1.329 182 E HN 0.827 nan 8.360 nan 0.000 0.409 183 c N 1.287 119.871 118.600 -0.027 0.000 2.382 183 c HA 0.595 5.202 4.570 0.062 0.000 0.363 183 c C 0.426 174.487 174.090 -0.048 0.000 1.213 183 c CA -0.682 55.620 56.329 -0.046 0.000 2.363 183 c CB 0.784 43.262 42.510 -0.055 0.000 2.397 183 c HN 0.698 nan 8.230 nan 0.000 0.573 184 S N 0.405 116.064 115.700 -0.069 0.000 2.652 184 S HA 0.369 4.876 4.470 0.062 0.000 0.252 184 S C -3.011 171.542 174.600 -0.078 0.000 1.219 184 S CA -0.973 57.189 58.200 -0.064 0.000 1.151 184 S CB 0.636 63.797 63.200 -0.067 0.000 1.080 184 S HN 0.545 nan 8.310 nan 0.000 0.481 185 P HA 0.124 nan 4.420 nan 0.000 0.250 185 P C -0.382 176.922 177.300 0.006 0.000 1.198 185 P CA 0.193 63.291 63.100 -0.003 0.000 1.118 185 P CB 0.018 31.853 31.700 0.225 0.000 1.208 186 R N 2.128 122.613 120.500 -0.025 0.000 2.474 186 R HA 0.574 4.951 4.340 0.062 0.000 0.295 186 R C 0.299 176.615 176.300 0.026 0.000 0.980 186 R CA -0.185 55.912 56.100 -0.005 0.000 0.934 186 R CB 1.331 31.612 30.300 -0.032 0.000 1.101 186 R HN 0.283 nan 8.270 nan 0.000 0.469 187 T N -2.221 112.348 114.554 0.025 0.000 2.881 187 T HA 0.409 4.796 4.350 0.062 0.000 0.290 187 T C 0.594 175.216 174.700 -0.130 0.000 1.000 187 T CA -0.951 61.103 62.100 -0.078 0.000 0.978 187 T CB 2.083 70.779 68.868 -0.286 0.000 0.997 187 T HN 0.551 nan 8.240 nan 0.000 0.443 188 G N 2.384 111.130 108.800 -0.090 0.000 3.639 188 G HA2 0.539 4.536 3.960 0.062 0.000 0.279 188 G HA3 0.539 4.536 3.960 0.062 0.000 0.279 188 G C -0.330 174.507 174.900 -0.104 0.000 1.312 188 G CA -0.411 44.641 45.100 -0.081 0.000 1.355 188 G HN 0.719 nan 8.290 nan 0.000 0.595 189 L N 0.120 121.206 121.223 -0.230 0.000 2.588 189 L HA 0.264 4.641 4.340 0.062 0.000 0.263 189 L C -1.417 175.189 176.870 -0.441 0.000 0.935 189 L CA -0.935 53.774 54.840 -0.218 0.000 0.891 189 L CB 2.714 44.734 42.059 -0.064 0.000 1.318 189 L HN 0.034 nan 8.230 nan 0.000 0.409 190 D N 4.025 124.280 120.400 -0.241 0.000 2.393 190 D HA 0.181 4.858 4.640 0.062 0.000 0.232 190 D C 0.026 176.262 176.300 -0.107 0.000 1.192 190 D CA -0.310 53.543 54.000 -0.245 0.000 0.882 190 D CB 0.879 41.605 40.800 -0.124 0.000 1.038 190 D HN 0.203 nan 8.370 nan 0.000 0.499 191 F N 1.793 121.593 119.950 -0.249 0.000 2.660 191 F HA 0.061 4.633 4.527 0.076 0.000 0.342 191 F C 1.466 177.180 175.800 -0.144 0.000 1.222 191 F CA -0.220 57.656 58.000 -0.207 0.000 1.396 191 F CB -1.033 37.804 39.000 -0.272 0.000 1.466 191 F HN 0.325 nan 8.300 nan 0.000 0.588 192 N N -0.702 118.030 118.700 0.053 0.000 2.104 192 N HA -0.037 4.740 4.740 0.062 0.000 0.227 192 N C 1.005 176.521 175.510 0.010 0.000 1.321 192 N CA 0.173 53.240 53.050 0.028 0.000 0.877 192 N CB 0.762 39.259 38.487 0.016 0.000 1.117 192 N HN 0.295 nan 8.380 nan 0.000 0.486 193 E N 0.608 120.791 120.200 -0.028 0.000 2.734 193 E HA 0.200 4.587 4.350 0.062 0.000 0.211 193 E C -0.761 175.757 176.600 -0.137 0.000 0.991 193 E CA -0.085 56.251 56.400 -0.107 0.000 1.065 193 E CB 0.585 30.168 29.700 -0.195 0.000 1.047 193 E HN 0.064 nan 8.360 nan 0.000 0.470 194 M N 1.365 120.944 119.600 -0.035 0.000 2.446 194 M HA 0.429 4.946 4.480 0.062 0.000 0.294 194 M C -0.728 175.535 176.300 -0.062 0.000 1.158 194 M CA -0.854 54.437 55.300 -0.015 0.000 0.899 194 M CB 1.926 34.567 32.600 0.070 0.000 1.687 194 M HN -0.063 nan 8.290 nan 0.000 0.455 195 I N 3.313 123.818 120.570 -0.108 0.000 2.404 195 I HA 0.306 4.513 4.170 0.062 0.000 0.293 195 I C -0.450 175.556 176.117 -0.185 0.000 0.992 195 I CA -0.850 60.300 61.300 -0.251 0.000 1.149 195 I CB 1.859 39.522 38.000 -0.560 0.000 1.315 195 I HN 0.583 nan 8.210 nan 0.000 0.446 196 L N 8.207 129.320 121.223 -0.183 0.000 2.356 196 L HA 0.314 4.691 4.340 0.062 0.000 0.282 196 L C -0.439 176.379 176.870 -0.086 0.000 1.132 196 L CA 0.160 54.948 54.840 -0.087 0.000 0.923 196 L CB 0.046 42.059 42.059 -0.076 0.000 1.278 196 L HN 0.497 nan 8.230 nan 0.000 0.436 197 L N 5.320 126.529 121.223 -0.023 0.000 2.313 197 L HA 0.404 4.781 4.340 0.062 0.000 0.282 197 L C 0.578 177.532 176.870 0.141 0.000 1.092 197 L CA -0.084 54.770 54.840 0.023 0.000 0.831 197 L CB 0.711 42.846 42.059 0.126 0.000 1.159 197 L HN 0.814 nan 8.230 nan 0.000 0.442 198 T N 2.739 117.364 114.554 0.118 0.000 2.884 198 T HA 0.611 4.998 4.350 0.062 0.000 0.277 198 T C -0.252 174.549 174.700 0.169 0.000 0.976 198 T CA -0.875 61.315 62.100 0.151 0.000 0.956 198 T CB 1.551 70.482 68.868 0.105 0.000 1.113 198 T HN 0.757 nan 8.240 nan 0.000 0.554 199 M N 1.344 121.047 119.600 0.172 0.000 2.597 199 M HA 0.192 4.708 4.480 0.062 0.000 0.154 199 M C -0.785 175.608 176.300 0.155 0.000 0.900 199 M CA -0.532 54.856 55.300 0.146 0.000 0.720 199 M CB 0.177 32.852 32.600 0.125 0.000 2.813 199 M HN 1.055 nan 8.290 nan 0.000 0.359 200 K N 1.485 121.953 120.400 0.113 0.000 1.882 200 K HA -0.221 4.136 4.320 0.062 0.000 0.199 200 K C -0.309 176.354 176.600 0.104 0.000 1.562 200 K CA 1.704 58.052 56.287 0.101 0.000 0.515 200 K CB -0.898 31.666 32.500 0.107 0.000 0.682 200 K HN 0.859 nan 8.250 nan 0.000 0.843 201 D N 2.119 122.579 120.400 0.100 0.000 2.349 201 D HA 0.018 4.695 4.640 0.062 0.000 0.224 201 D C 0.261 176.611 176.300 0.083 0.000 1.029 201 D CA 0.870 54.916 54.000 0.076 0.000 0.879 201 D CB 0.220 41.053 40.800 0.054 0.000 0.906 201 D HN 0.173 nan 8.370 nan 0.000 0.528 202 K N 0.291 120.785 120.400 0.157 0.000 2.177 202 K HA 0.662 5.019 4.320 0.062 0.000 0.238 202 K C -0.450 176.296 176.600 0.243 0.000 1.015 202 K CA -0.633 55.773 56.287 0.198 0.000 0.922 202 K CB 1.900 34.657 32.500 0.428 0.000 1.127 202 K HN -0.157 nan 8.250 nan 0.000 0.469 203 A N 0.701 123.635 122.820 0.189 0.000 2.565 203 A HA 0.398 4.755 4.320 0.062 0.000 0.298 203 A C -1.782 175.892 177.584 0.151 0.000 1.062 203 A CA -0.862 51.333 52.037 0.262 0.000 0.723 203 A CB 0.661 19.694 19.000 0.054 0.000 1.282 203 A HN 0.686 nan 8.150 nan 0.000 0.400 204 W N 0.514 121.814 121.300 0.001 0.000 3.139 204 W HA 0.754 5.441 4.660 0.045 0.000 0.399 204 W C -0.415 176.107 176.519 0.006 0.000 1.484 204 W CA -0.744 56.606 57.345 0.008 0.000 1.287 204 W CB 1.800 31.293 29.460 0.054 0.000 1.948 204 W HN 0.621 nan 8.180 nan 0.000 0.668 205 M N 1.844 121.624 119.600 0.300 0.000 2.213 205 M HA 0.251 4.768 4.480 0.062 0.000 0.243 205 M C -1.277 175.118 176.300 0.160 0.000 0.979 205 M CA -0.187 55.215 55.300 0.171 0.000 1.037 205 M CB 0.642 33.331 32.600 0.148 0.000 2.200 205 M HN 0.134 nan 8.290 nan 0.000 0.465 206 V N -0.242 119.762 119.914 0.150 0.000 3.181 206 V HA 0.661 4.818 4.120 0.062 0.000 0.314 206 V C 0.039 176.237 176.094 0.172 0.000 1.173 206 V CA -0.978 61.418 62.300 0.159 0.000 1.052 206 V CB 1.452 33.442 31.823 0.278 0.000 1.123 206 V HN 0.741 nan 8.190 nan 0.000 0.454 207 H N 1.124 120.263 119.070 0.116 0.000 2.964 207 H HA 0.270 4.862 4.556 0.060 0.000 0.328 207 H C 1.402 176.789 175.328 0.099 0.000 1.030 207 H CA 0.728 56.843 56.048 0.111 0.000 1.445 207 H CB 0.775 30.616 29.762 0.132 0.000 1.449 207 H HN 0.663 nan 8.280 nan 0.000 0.581 208 R N 2.730 123.458 120.500 0.380 0.000 2.143 208 R HA -0.293 4.084 4.340 0.062 0.000 0.239 208 R C 1.982 178.256 176.300 -0.044 0.000 1.126 208 R CA 2.346 58.449 56.100 0.006 0.000 0.927 208 R CB -0.344 30.024 30.300 0.115 0.000 0.860 208 R HN 0.625 nan 8.270 nan 0.000 0.433 209 Q N 0.016 119.927 119.800 0.186 0.000 2.029 209 Q HA -0.240 4.137 4.340 0.062 0.000 0.209 209 Q C 1.740 177.750 176.000 0.016 0.000 0.999 209 Q CA 2.455 58.266 55.803 0.012 0.000 0.857 209 Q CB -0.685 27.849 28.738 -0.339 0.000 0.926 209 Q HN 0.452 nan 8.270 nan 0.000 0.415 210 W N -0.021 121.156 121.300 -0.205 0.000 2.315 210 W HA -0.287 4.407 4.660 0.057 0.000 0.323 210 W C 2.033 178.537 176.519 -0.026 0.000 1.233 210 W CA 2.224 59.520 57.345 -0.081 0.000 1.267 210 W CB -1.061 28.389 29.460 -0.016 0.000 1.160 210 W HN 0.327 nan 8.180 nan 0.000 0.474 211 F N 0.004 119.927 119.950 -0.046 0.000 2.115 211 F HA -0.281 4.280 4.527 0.056 0.000 0.300 211 F C 2.058 177.677 175.800 -0.302 0.000 1.092 211 F CA 2.296 60.130 58.000 -0.277 0.000 1.245 211 F CB -1.062 37.782 39.000 -0.261 0.000 0.995 211 F HN -0.057 nan 8.300 nan 0.000 0.481 212 F N 0.072 119.890 119.950 -0.220 0.000 2.259 212 F HA -0.170 4.391 4.527 0.058 0.000 0.298 212 F C 2.339 177.884 175.800 -0.424 0.000 1.088 212 F CA 0.701 58.473 58.000 -0.380 0.000 1.358 212 F CB -0.377 38.520 39.000 -0.171 0.000 1.040 212 F HN -0.054 nan 8.300 nan 0.000 0.505 213 D N 0.777 121.065 120.400 -0.188 0.000 2.269 213 D HA -0.022 4.655 4.640 0.062 0.000 0.208 213 D C 0.836 176.935 176.300 -0.335 0.000 0.963 213 D CA 0.445 54.307 54.000 -0.230 0.000 0.864 213 D CB -0.060 40.626 40.800 -0.190 0.000 0.936 213 D HN 0.151 nan 8.370 nan 0.000 0.505 214 L N 1.813 122.720 121.223 -0.526 0.000 2.593 214 L HA -0.029 4.348 4.340 0.062 0.000 0.287 214 L C -1.960 174.737 176.870 -0.288 0.000 1.243 214 L CA -0.832 53.706 54.840 -0.504 0.000 0.890 214 L CB -0.193 41.491 42.059 -0.625 0.000 1.134 214 L HN -0.224 nan 8.230 nan 0.000 0.502 215 P HA 0.307 nan 4.420 nan 0.000 0.260 215 P C -1.006 176.242 177.300 -0.087 0.000 1.651 215 P CA 0.258 63.292 63.100 -0.110 0.000 1.139 215 P CB 0.177 31.823 31.700 -0.091 0.000 1.756 216 L N 4.487 125.686 121.223 -0.041 0.000 2.565 216 L HA 0.394 4.771 4.340 0.062 0.000 0.261 216 L C -2.684 174.282 176.870 0.159 0.000 0.932 216 L CA -2.471 52.370 54.840 0.001 0.000 0.878 216 L CB 3.194 45.218 42.059 -0.058 0.000 1.333 216 L HN 0.002 nan 8.230 nan 0.000 0.409 217 P HA 0.047 nan 4.420 nan 0.000 0.271 217 P C -1.151 176.367 177.300 0.365 0.000 1.233 217 P CA -0.002 63.151 63.100 0.089 0.000 0.764 217 P CB 0.165 31.796 31.700 -0.115 0.000 0.825 218 W N 1.577 123.042 121.300 0.276 0.000 2.958 218 W HA 0.749 5.440 4.660 0.051 0.000 0.339 218 W C -1.050 175.514 176.519 0.075 0.000 1.174 218 W CA -1.293 56.236 57.345 0.307 0.000 1.064 218 W CB 0.871 30.395 29.460 0.106 0.000 1.471 218 W HN 0.254 nan 8.180 nan 0.000 0.599 219 T N 0.613 115.285 114.554 0.197 0.000 3.422 219 T HA 0.178 4.565 4.350 0.062 0.000 0.327 219 T C -0.774 173.965 174.700 0.065 0.000 0.840 219 T CA -0.280 61.717 62.100 -0.171 0.000 1.126 219 T CB -0.056 68.317 68.868 -0.826 0.000 1.008 219 T HN 0.635 nan 8.240 nan 0.000 0.485 220 S N 3.718 119.583 115.700 0.275 0.000 3.897 220 S HA 0.174 4.681 4.470 0.062 0.000 0.466 220 S C 1.346 175.995 174.600 0.081 0.000 1.095 220 S CA 0.844 59.163 58.200 0.198 0.000 1.179 220 S CB -0.851 62.455 63.200 0.178 0.000 0.777 220 S HN 1.213 nan 8.310 nan 0.000 0.521 221 G N 3.861 112.720 108.800 0.100 0.000 2.281 221 G HA2 0.367 4.363 3.960 0.062 0.000 0.236 221 G HA3 0.367 4.363 3.960 0.062 0.000 0.236 221 G C 0.054 174.969 174.900 0.025 0.000 1.053 221 G CA 0.188 45.325 45.100 0.062 0.000 0.874 221 G HN 1.539 nan 8.290 nan 0.000 0.450 222 A N 1.375 124.200 122.820 0.009 0.000 2.586 222 A HA 0.677 5.033 4.320 0.062 0.000 0.296 222 A C -0.241 177.342 177.584 -0.001 0.000 1.040 222 A CA 0.196 52.233 52.037 -0.001 0.000 0.701 222 A CB 0.989 19.977 19.000 -0.020 0.000 1.277 222 A HN 1.390 nan 8.150 nan 0.000 0.413 223 T N 0.257 114.815 114.554 0.006 0.000 2.902 223 T HA 0.600 4.987 4.350 0.062 0.000 0.280 223 T C 0.521 175.225 174.700 0.006 0.000 0.992 223 T CA 1.295 63.402 62.100 0.012 0.000 1.015 223 T CB 0.299 69.177 68.868 0.017 0.000 1.044 223 T HN 2.119 nan 8.240 nan 0.000 0.520 224 T N 3.061 117.623 114.554 0.013 0.000 4.223 224 T HA -0.096 4.291 4.350 0.062 0.000 0.347 224 T C -0.006 174.699 174.700 0.009 0.000 0.755 224 T CA 0.609 62.717 62.100 0.013 0.000 1.967 224 T CB -1.841 67.033 68.868 0.010 0.000 1.861 224 T HN 1.026 nan 8.240 nan 0.000 0.898 225 K N -1.453 118.955 120.400 0.013 0.000 1.048 225 K HA -0.190 4.167 4.320 0.062 0.000 0.812 225 K C 0.838 177.433 176.600 -0.009 0.000 2.054 225 K CA 1.708 58.004 56.287 0.015 0.000 1.365 225 K CB -2.067 30.451 32.500 0.030 0.000 2.563 225 K HN 1.754 nan 8.250 nan 0.000 0.280 226 T N -2.299 112.262 114.554 0.012 0.000 3.708 226 T HA -0.170 4.217 4.350 0.062 0.000 0.375 226 T C -1.472 173.188 174.700 -0.067 0.000 0.763 226 T CA 0.744 62.846 62.100 0.002 0.000 1.915 226 T CB -1.784 67.089 68.868 0.007 0.000 1.783 226 T HN 0.413 nan 8.240 nan 0.000 0.734 227 P HA 0.269 nan 4.420 nan 0.000 0.272 227 P C 0.355 177.440 177.300 -0.359 0.000 1.239 227 P CA -0.036 62.819 63.100 -0.409 0.000 0.807 227 P CB 0.322 31.473 31.700 -0.915 0.000 0.951 228 T N 0.127 114.407 114.554 -0.457 0.000 3.401 228 T HA 0.180 4.567 4.350 0.062 0.000 0.341 228 T C -0.822 173.633 174.700 -0.408 0.000 1.674 228 T CA -0.364 61.554 62.100 -0.304 0.000 1.600 228 T CB -0.653 68.085 68.868 -0.217 0.000 0.974 228 T HN 0.287 nan 8.240 nan 0.000 0.672 229 W N 3.107 124.237 121.300 -0.284 0.000 2.534 229 W HA 0.038 4.722 4.660 0.040 0.000 0.340 229 W C 0.810 177.010 176.519 -0.531 0.000 1.352 229 W CA -0.339 56.753 57.345 -0.422 0.000 1.305 229 W CB -0.005 29.119 29.460 -0.561 0.000 1.299 229 W HN 0.328 nan 8.180 nan 0.000 0.572 230 N N 2.923 121.311 118.700 -0.520 0.000 2.529 230 N HA 0.128 4.905 4.740 0.062 0.000 0.278 230 N C 0.617 175.792 175.510 -0.558 0.000 1.146 230 N CA -0.342 52.271 53.050 -0.728 0.000 0.980 230 N CB 0.893 38.465 38.487 -1.524 0.000 1.124 230 N HN 0.467 nan 8.380 nan 0.000 0.458 231 R N 1.052 121.354 120.500 -0.330 0.000 3.332 231 R HA -0.175 4.202 4.340 0.062 0.000 0.263 231 R C 0.050 176.257 176.300 -0.154 0.000 1.053 231 R CA 0.578 56.581 56.100 -0.161 0.000 0.705 231 R CB -1.056 29.222 30.300 -0.035 0.000 1.166 231 R HN 0.618 nan 8.270 nan 0.000 0.427 232 K N 0.089 120.360 120.400 -0.215 0.000 2.574 232 K HA -0.130 4.227 4.320 0.062 0.000 0.193 232 K C 1.079 177.621 176.600 -0.098 0.000 1.035 232 K CA 1.234 57.367 56.287 -0.255 0.000 0.982 232 K CB 0.057 32.296 32.500 -0.435 0.000 0.795 232 K HN 0.426 nan 8.250 nan 0.000 0.491 233 E N 0.645 120.802 120.200 -0.072 0.000 2.338 233 E HA -0.085 4.302 4.350 0.062 0.000 0.197 233 E C 0.978 177.547 176.600 -0.050 0.000 1.007 233 E CA 0.640 57.010 56.400 -0.050 0.000 0.849 233 E CB 0.050 29.737 29.700 -0.021 0.000 0.774 233 E HN 0.261 nan 8.360 nan 0.000 0.506 234 L N 0.074 121.271 121.223 -0.042 0.000 2.627 234 L HA 0.057 4.434 4.340 0.062 0.000 0.233 234 L C 0.944 177.789 176.870 -0.042 0.000 1.144 234 L CA 0.199 55.017 54.840 -0.037 0.000 0.892 234 L CB 0.194 42.239 42.059 -0.024 0.000 1.039 234 L HN 0.179 nan 8.230 nan 0.000 0.442 235 L N -1.914 119.288 121.223 -0.036 0.000 3.316 235 L HA 0.232 4.609 4.340 0.062 0.000 0.300 235 L C 0.098 176.932 176.870 -0.061 0.000 1.128 235 L CA 0.510 55.331 54.840 -0.032 0.000 1.111 235 L CB 1.211 43.285 42.059 0.025 0.000 1.687 235 L HN -0.223 nan 8.230 nan 0.000 0.594 236 V N 0.406 120.274 119.914 -0.077 0.000 2.417 236 V HA 0.671 4.828 4.120 0.062 0.000 0.291 236 V C -0.062 175.816 176.094 -0.361 0.000 1.024 236 V CA -0.366 61.812 62.300 -0.202 0.000 0.861 236 V CB 1.237 32.970 31.823 -0.150 0.000 0.985 236 V HN 0.328 nan 8.190 nan 0.000 0.436 237 T N 1.295 115.581 114.554 -0.447 0.000 2.916 237 T HA 0.842 5.229 4.350 0.062 0.000 0.292 237 T C -1.051 173.298 174.700 -0.585 0.000 1.064 237 T CA -0.623 61.225 62.100 -0.420 0.000 1.011 237 T CB 2.001 70.764 68.868 -0.174 0.000 1.152 237 T HN 0.158 nan 8.240 nan 0.000 0.510 238 F N 0.894 120.849 119.950 0.009 0.000 2.556 238 F HA 0.599 5.164 4.527 0.063 0.000 0.314 238 F C 0.044 175.847 175.800 0.005 0.000 1.106 238 F CA -1.117 56.889 58.000 0.010 0.000 0.911 238 F CB 2.320 41.330 39.000 0.018 0.000 1.190 238 F HN 0.689 nan 8.300 nan 0.000 0.448 239 K N 0.909 121.435 120.400 0.208 0.000 2.316 239 K HA 0.791 5.148 4.320 0.062 0.000 0.251 239 K C -1.384 175.262 176.600 0.078 0.000 0.934 239 K CA -1.000 55.347 56.287 0.100 0.000 0.802 239 K CB 2.458 34.990 32.500 0.054 0.000 1.171 239 K HN 0.496 nan 8.250 nan 0.000 0.426 240 N N 1.151 119.871 118.700 0.034 0.000 3.560 240 N HA 0.191 4.968 4.740 0.062 0.000 0.183 240 N C -0.973 174.524 175.510 -0.022 0.000 1.495 240 N CA -0.067 52.994 53.050 0.019 0.000 0.793 240 N CB 1.051 39.565 38.487 0.045 0.000 1.681 240 N HN 0.716 nan 8.380 nan 0.000 0.667 241 A N 0.975 123.722 122.820 -0.122 0.000 1.997 241 A HA 0.104 4.461 4.320 0.062 0.000 0.212 241 A C 1.151 178.640 177.584 -0.159 0.000 1.178 241 A CA 0.647 52.573 52.037 -0.185 0.000 0.698 241 A CB -0.205 18.608 19.000 -0.312 0.000 0.842 241 A HN 0.652 nan 8.150 nan 0.000 0.458 242 H N -0.234 118.856 119.070 0.034 0.000 2.551 242 H HA 0.359 4.952 4.556 0.062 0.000 0.266 242 H C 1.143 176.494 175.328 0.038 0.000 0.977 242 H CA 0.284 56.351 56.048 0.032 0.000 1.163 242 H CB -0.275 29.504 29.762 0.028 0.000 1.381 242 H HN 0.597 nan 8.280 nan 0.000 0.581 243 A N 1.065 123.960 122.820 0.125 0.000 2.303 243 A HA -0.269 4.088 4.320 0.062 0.000 0.286 243 A C 1.326 178.968 177.584 0.098 0.000 1.429 243 A CA 1.550 53.648 52.037 0.101 0.000 0.738 243 A CB -1.679 17.380 19.000 0.099 0.000 1.149 243 A HN 0.576 nan 8.150 nan 0.000 0.364 244 K N -0.444 120.012 120.400 0.093 0.000 2.625 244 K HA 0.212 4.569 4.320 0.062 0.000 0.202 244 K C 0.494 177.125 176.600 0.050 0.000 1.412 244 K CA 0.968 57.298 56.287 0.072 0.000 0.989 244 K CB 0.366 32.914 32.500 0.079 0.000 1.682 244 K HN 0.860 nan 8.250 nan 0.000 0.496 245 K N 0.214 120.647 120.400 0.054 0.000 2.536 245 K HA 0.308 4.665 4.320 0.062 0.000 0.269 245 K C -1.526 175.098 176.600 0.039 0.000 0.965 245 K CA -0.966 55.342 56.287 0.035 0.000 0.860 245 K CB 1.991 34.511 32.500 0.033 0.000 1.423 245 K HN -0.119 nan 8.250 nan 0.000 0.438 246 Q N 1.375 121.187 119.800 0.020 0.000 2.325 246 Q HA 0.162 4.539 4.340 0.062 0.000 0.262 246 Q C -1.050 174.987 176.000 0.062 0.000 0.968 246 Q CA -0.545 55.273 55.803 0.025 0.000 0.877 246 Q CB 1.459 30.171 28.738 -0.044 0.000 1.253 246 Q HN 0.474 nan 8.270 nan 0.000 0.448 247 E N 2.548 122.812 120.200 0.106 0.000 2.227 247 E HA 0.248 4.635 4.350 0.062 0.000 0.282 247 E C -0.757 175.981 176.600 0.229 0.000 1.015 247 E CA -0.474 56.001 56.400 0.126 0.000 0.823 247 E CB 1.837 31.589 29.700 0.086 0.000 1.081 247 E HN 0.328 nan 8.360 nan 0.000 0.396 248 V N 2.898 122.943 119.914 0.219 0.000 2.539 248 V HA 0.351 4.508 4.120 0.062 0.000 0.292 248 V C -0.062 176.057 176.094 0.041 0.000 1.045 248 V CA -0.648 61.797 62.300 0.242 0.000 0.945 248 V CB 1.709 33.694 31.823 0.270 0.000 0.993 248 V HN 0.415 nan 8.190 nan 0.000 0.464 249 V N 5.747 125.611 119.914 -0.083 0.000 2.653 249 V HA 0.452 4.609 4.120 0.062 0.000 0.298 249 V C -0.302 175.704 176.094 -0.146 0.000 1.097 249 V CA -0.389 61.854 62.300 -0.096 0.000 0.908 249 V CB 2.297 34.083 31.823 -0.062 0.000 1.024 249 V HN 0.884 nan 8.190 nan 0.000 0.435 250 V N 5.225 125.056 119.914 -0.137 0.000 3.264 250 V HA 0.508 4.665 4.120 0.062 0.000 0.304 250 V C 0.707 176.727 176.094 -0.123 0.000 1.086 250 V CA 0.147 62.354 62.300 -0.155 0.000 1.090 250 V CB 1.451 33.155 31.823 -0.199 0.000 1.112 250 V HN 0.839 nan 8.190 nan 0.000 0.472 251 L N 1.969 123.121 121.223 -0.118 0.000 2.640 251 L HA 0.627 5.004 4.340 0.062 0.000 0.230 251 L C 1.040 177.856 176.870 -0.090 0.000 1.123 251 L CA 1.367 56.151 54.840 -0.094 0.000 0.900 251 L CB -0.419 41.590 42.059 -0.083 0.000 1.146 251 L HN 1.510 nan 8.230 nan 0.000 0.484 252 G N -0.526 108.211 108.800 -0.105 0.000 2.785 252 G HA2 -0.249 3.748 3.960 0.062 0.000 0.685 252 G HA3 -0.249 3.748 3.960 0.062 0.000 0.685 252 G C -0.158 174.685 174.900 -0.096 0.000 1.480 252 G CA -0.147 44.895 45.100 -0.096 0.000 0.915 252 G HN 0.304 nan 8.290 nan 0.000 0.576 253 S N 0.154 115.798 115.700 -0.094 0.000 2.573 253 S HA 0.163 4.670 4.470 0.062 0.000 0.297 253 S C 1.252 175.794 174.600 -0.096 0.000 1.280 253 S CA 1.021 59.163 58.200 -0.097 0.000 1.061 253 S CB 0.538 63.684 63.200 -0.090 0.000 0.812 253 S HN 0.607 nan 8.310 nan 0.000 0.500 254 Q N 2.604 122.340 119.800 -0.106 0.000 2.219 254 Q HA 0.105 4.482 4.340 0.062 0.000 0.209 254 Q C 1.511 177.425 176.000 -0.144 0.000 0.854 254 Q CA -0.001 55.737 55.803 -0.108 0.000 0.960 254 Q CB 0.170 28.847 28.738 -0.102 0.000 1.116 254 Q HN 0.944 nan 8.270 nan 0.000 0.500 255 E N 1.058 121.157 120.200 -0.169 0.000 2.026 255 E HA -0.237 4.150 4.350 0.062 0.000 0.206 255 E C 1.789 178.169 176.600 -0.366 0.000 1.028 255 E CA 1.886 58.119 56.400 -0.279 0.000 0.845 255 E CB -0.276 29.276 29.700 -0.247 0.000 0.772 255 E HN 0.365 nan 8.360 nan 0.000 0.462 256 G N 0.551 109.205 108.800 -0.243 0.000 2.631 256 G HA2 -0.383 3.614 3.960 0.062 0.000 0.219 256 G HA3 -0.383 3.614 3.960 0.062 0.000 0.219 256 G C 1.729 176.579 174.900 -0.083 0.000 1.214 256 G CA 1.894 46.908 45.100 -0.142 0.000 0.785 256 G HN 0.528 nan 8.290 nan 0.000 0.596 257 A N -0.326 122.450 122.820 -0.072 0.000 1.986 257 A HA -0.082 4.275 4.320 0.062 0.000 0.220 257 A C 2.446 180.010 177.584 -0.033 0.000 1.171 257 A CA 2.304 54.319 52.037 -0.038 0.000 0.640 257 A CB -0.334 18.640 19.000 -0.044 0.000 0.811 257 A HN 0.345 nan 8.150 nan 0.000 0.451 258 M N -1.132 118.415 119.600 -0.089 0.000 2.123 258 M HA -0.067 4.450 4.480 0.062 0.000 0.263 258 M C 1.927 178.192 176.300 -0.058 0.000 1.069 258 M CA 1.545 56.793 55.300 -0.087 0.000 1.133 258 M CB -1.673 30.835 32.600 -0.153 0.000 1.356 258 M HN 0.643 nan 8.290 nan 0.000 0.415 259 H N -0.726 118.262 119.070 -0.136 0.000 2.251 259 H HA -0.159 4.431 4.556 0.057 0.000 0.294 259 H C 1.939 177.244 175.328 -0.038 0.000 1.078 259 H CA 1.807 57.785 56.048 -0.117 0.000 1.246 259 H CB -0.207 29.548 29.762 -0.011 0.000 1.358 259 H HN 0.327 nan 8.280 nan 0.000 0.488 260 T N 0.426 115.064 114.554 0.140 0.000 2.680 260 T HA -0.280 4.107 4.350 0.062 0.000 0.268 260 T C 2.164 176.910 174.700 0.077 0.000 1.033 260 T CA 1.321 63.476 62.100 0.092 0.000 1.152 260 T CB -0.418 68.489 68.868 0.065 0.000 0.859 260 T HN 0.498 nan 8.240 nan 0.000 0.452 261 A N 0.793 123.659 122.820 0.076 0.000 1.930 261 A HA 0.238 4.595 4.320 0.062 0.000 0.215 261 A C 1.704 179.330 177.584 0.070 0.000 1.176 261 A CA 0.568 52.676 52.037 0.118 0.000 0.632 261 A CB -0.470 18.659 19.000 0.214 0.000 0.819 261 A HN 0.494 nan 8.150 nan 0.000 0.445 262 L N 1.411 122.627 121.223 -0.011 0.000 2.974 262 L HA 0.012 4.389 4.340 0.062 0.000 0.250 262 L C 1.442 178.385 176.870 0.121 0.000 1.376 262 L CA -0.266 54.492 54.840 -0.136 0.000 1.170 262 L CB -0.811 40.761 42.059 -0.813 0.000 1.577 262 L HN 0.329 nan 8.230 nan 0.000 0.429 263 T N -0.226 114.380 114.554 0.087 0.000 2.623 263 T HA -0.106 4.281 4.350 0.062 0.000 0.254 263 T C 1.877 176.646 174.700 0.116 0.000 1.075 263 T CA 1.486 63.653 62.100 0.112 0.000 1.177 263 T CB -0.198 68.705 68.868 0.057 0.000 0.869 263 T HN 0.605 nan 8.240 nan 0.000 0.403 264 G N 1.499 110.326 108.800 0.045 0.000 2.422 264 G HA2 0.213 4.210 3.960 0.062 0.000 0.218 264 G HA3 0.213 4.210 3.960 0.062 0.000 0.218 264 G C 0.684 175.615 174.900 0.051 0.000 1.140 264 G CA 0.508 45.625 45.100 0.027 0.000 0.775 264 G HN 0.752 nan 8.290 nan 0.000 0.545 265 A N 0.816 123.687 122.820 0.085 0.000 2.586 265 A HA 0.429 4.786 4.320 0.062 0.000 0.231 265 A C 1.093 178.772 177.584 0.159 0.000 1.055 265 A CA 0.701 52.834 52.037 0.161 0.000 0.756 265 A CB -0.232 18.954 19.000 0.311 0.000 0.988 265 A HN 0.732 nan 8.150 nan 0.000 0.509 266 T N 0.806 115.396 114.554 0.061 0.000 2.907 266 T HA 0.437 4.824 4.350 0.062 0.000 0.298 266 T C 0.025 174.561 174.700 -0.272 0.000 1.017 266 T CA -0.295 61.768 62.100 -0.062 0.000 1.118 266 T CB 0.836 69.692 68.868 -0.020 0.000 0.948 266 T HN 0.724 nan 8.240 nan 0.000 0.531 267 E N 1.062 121.004 120.200 -0.430 0.000 2.312 267 E HA 0.490 4.877 4.350 0.062 0.000 0.259 267 E C 0.285 176.602 176.600 -0.471 0.000 1.122 267 E CA -0.610 55.343 56.400 -0.745 0.000 0.922 267 E CB 0.724 29.975 29.700 -0.749 0.000 1.109 267 E HN 0.771 nan 8.360 nan 0.000 0.442 268 I N 0.563 120.830 120.570 -0.506 0.000 4.779 268 I HA -0.004 4.203 4.170 0.062 0.000 0.339 268 I C -0.360 175.545 176.117 -0.354 0.000 1.293 268 I CA -0.089 60.959 61.300 -0.420 0.000 1.324 268 I CB 0.587 38.307 38.000 -0.467 0.000 1.424 268 I HN 0.601 nan 8.210 nan 0.000 0.489 269 Q N 3.501 123.101 119.800 -0.334 0.000 2.383 269 Q HA -0.157 4.220 4.340 0.062 0.000 0.359 269 Q C -0.439 175.462 176.000 -0.165 0.000 1.291 269 Q CA 0.330 56.000 55.803 -0.222 0.000 1.076 269 Q CB -0.359 28.271 28.738 -0.180 0.000 1.193 269 Q HN 0.421 nan 8.270 nan 0.000 0.302 270 T N 1.681 116.160 114.554 -0.126 0.000 2.940 270 T HA 0.130 4.517 4.350 0.062 0.000 0.309 270 T C 1.028 175.696 174.700 -0.054 0.000 1.056 270 T CA 0.183 62.230 62.100 -0.089 0.000 1.137 270 T CB 1.103 69.949 68.868 -0.037 0.000 0.976 270 T HN 0.480 nan 8.240 nan 0.000 0.547 271 S N 0.822 116.495 115.700 -0.044 0.000 2.557 271 S HA 0.426 4.933 4.470 0.062 0.000 0.223 271 S C 1.432 176.027 174.600 -0.008 0.000 0.969 271 S CA -0.089 58.096 58.200 -0.025 0.000 0.927 271 S CB 0.393 63.579 63.200 -0.023 0.000 0.806 271 S HN 1.257 nan 8.310 nan 0.000 0.489 272 G N 0.478 109.277 108.800 -0.002 0.000 2.288 272 G HA2 0.171 4.168 3.960 0.062 0.000 0.205 272 G HA3 0.171 4.168 3.960 0.062 0.000 0.205 272 G C 0.566 175.472 174.900 0.009 0.000 1.071 272 G CA -0.001 45.104 45.100 0.008 0.000 0.788 272 G HN 1.057 nan 8.290 nan 0.000 0.491 273 G N -1.737 107.068 108.800 0.007 0.000 4.025 273 G HA2 0.348 4.345 3.960 0.062 0.000 0.195 273 G HA3 0.348 4.345 3.960 0.062 0.000 0.195 273 G C 0.779 175.685 174.900 0.010 0.000 1.546 273 G CA 0.976 46.083 45.100 0.011 0.000 1.007 273 G HN 2.174 nan 8.290 nan 0.000 0.388 274 T N -0.198 114.360 114.554 0.006 0.000 2.902 274 T HA 0.746 5.133 4.350 0.062 0.000 0.280 274 T C -0.088 174.597 174.700 -0.025 0.000 0.992 274 T CA 0.464 62.570 62.100 0.011 0.000 1.015 274 T CB 2.019 70.898 68.868 0.019 0.000 1.044 274 T HN 0.807 nan 8.240 nan 0.000 0.520 275 S N 0.285 115.964 115.700 -0.035 0.000 2.564 275 S HA 0.557 5.064 4.470 0.062 0.000 0.274 275 S C -0.440 174.011 174.600 -0.248 0.000 1.124 275 S CA -1.029 57.034 58.200 -0.228 0.000 0.869 275 S CB 1.055 63.978 63.200 -0.462 0.000 1.105 275 S HN 0.944 nan 8.310 nan 0.000 0.472 276 I N -0.056 120.313 120.570 -0.335 0.000 2.361 276 I HA 0.567 4.774 4.170 0.062 0.000 0.282 276 I C -1.252 174.667 176.117 -0.330 0.000 1.075 276 I CA -0.444 60.766 61.300 -0.151 0.000 1.205 276 I CB -0.364 37.706 38.000 0.118 0.000 1.406 276 I HN 0.239 nan 8.210 nan 0.000 0.481 277 F N 3.882 123.752 119.950 -0.133 0.000 2.384 277 F HA 0.621 5.180 4.527 0.054 0.000 0.338 277 F C 1.103 176.788 175.800 -0.192 0.000 1.103 277 F CA -0.728 57.216 58.000 -0.094 0.000 1.157 277 F CB 1.238 40.251 39.000 0.020 0.000 1.167 277 F HN 0.525 nan 8.300 nan 0.000 0.529 278 A N 2.239 125.098 122.820 0.066 0.000 2.395 278 A HA 0.547 4.904 4.320 0.062 0.000 0.286 278 A C 0.470 178.083 177.584 0.048 0.000 1.193 278 A CA 0.156 52.182 52.037 -0.018 0.000 0.852 278 A CB -0.815 18.205 19.000 0.034 0.000 1.118 278 A HN 0.981 nan 8.150 nan 0.000 0.524 279 G N 2.610 111.389 108.800 -0.035 0.000 2.954 279 G HA2 0.430 4.427 3.960 0.062 0.000 0.290 279 G HA3 0.430 4.427 3.960 0.062 0.000 0.290 279 G C -0.419 174.454 174.900 -0.046 0.000 1.574 279 G CA -0.504 44.626 45.100 0.050 0.000 1.088 279 G HN 0.804 nan 8.290 nan 0.000 0.557 280 H N 2.667 121.715 119.070 -0.037 0.000 3.524 280 H HA 0.003 4.596 4.556 0.062 0.000 0.242 280 H C 0.067 175.330 175.328 -0.108 0.000 1.328 280 H CA -0.099 55.915 56.048 -0.057 0.000 1.534 280 H CB 1.176 30.915 29.762 -0.039 0.000 1.689 280 H HN 0.317 nan 8.280 nan 0.000 0.537 281 L N 3.608 124.763 121.223 -0.113 0.000 2.319 281 L HA 0.175 4.552 4.340 0.062 0.000 0.280 281 L C 0.187 176.979 176.870 -0.130 0.000 1.099 281 L CA -0.181 54.526 54.840 -0.222 0.000 0.828 281 L CB 0.746 42.517 42.059 -0.481 0.000 1.150 281 L HN 0.360 nan 8.230 nan 0.000 0.442 282 K N 5.400 125.738 120.400 -0.105 0.000 2.265 282 K HA 0.532 4.889 4.320 0.062 0.000 0.267 282 K C -1.089 175.470 176.600 -0.068 0.000 0.994 282 K CA -0.614 55.634 56.287 -0.066 0.000 0.860 282 K CB 0.751 33.224 32.500 -0.044 0.000 1.099 282 K HN 0.836 nan 8.250 nan 0.000 0.448 283 c N 2.134 120.704 118.600 -0.049 0.000 3.018 283 c HA 0.663 5.270 4.570 0.062 0.000 0.393 283 c C -0.570 173.515 174.090 -0.008 0.000 2.195 283 c CA -0.962 55.346 56.329 -0.036 0.000 1.696 283 c CB 1.206 43.696 42.510 -0.033 0.000 2.455 283 c HN 0.974 nan 8.230 nan 0.000 0.478 284 R N 0.186 120.691 120.500 0.010 0.000 2.658 284 R HA 0.486 4.863 4.340 0.062 0.000 0.287 284 R C -2.123 174.220 176.300 0.070 0.000 1.209 284 R CA -0.251 55.885 56.100 0.060 0.000 1.046 284 R CB 0.380 30.693 30.300 0.022 0.000 1.247 284 R HN 0.703 nan 8.270 nan 0.000 0.405 285 L N 4.209 125.484 121.223 0.088 0.000 2.326 285 L HA 0.418 4.795 4.340 0.062 0.000 0.278 285 L C 0.215 177.143 176.870 0.097 0.000 1.092 285 L CA -0.519 54.359 54.840 0.064 0.000 0.810 285 L CB 1.046 43.121 42.059 0.028 0.000 1.153 285 L HN 0.335 nan 8.230 nan 0.000 0.439 286 K N 4.767 125.211 120.400 0.073 0.000 2.268 286 K HA 0.269 4.626 4.320 0.062 0.000 0.276 286 K C 0.447 177.077 176.600 0.050 0.000 1.080 286 K CA -0.320 56.017 56.287 0.084 0.000 0.910 286 K CB 1.614 34.155 32.500 0.068 0.000 1.163 286 K HN 0.613 nan 8.250 nan 0.000 0.465 287 M N 0.945 120.570 119.600 0.041 0.000 2.562 287 M HA -0.077 4.440 4.480 0.062 0.000 0.257 287 M C 0.676 176.986 176.300 0.018 0.000 1.099 287 M CA 0.696 56.003 55.300 0.012 0.000 1.099 287 M CB -0.448 32.141 32.600 -0.018 0.000 1.427 287 M HN 0.466 nan 8.290 nan 0.000 0.489 288 D N 1.712 122.131 120.400 0.031 0.000 2.469 288 D HA -0.224 4.453 4.640 0.062 0.000 0.216 288 D C 1.619 177.935 176.300 0.026 0.000 1.104 288 D CA 1.454 55.471 54.000 0.030 0.000 0.950 288 D CB -0.222 40.601 40.800 0.038 0.000 1.283 288 D HN 0.198 nan 8.370 nan 0.000 0.502 289 K N 0.348 120.765 120.400 0.028 0.000 2.360 289 K HA -0.122 4.235 4.320 0.062 0.000 0.201 289 K C 0.889 177.510 176.600 0.034 0.000 1.046 289 K CA -0.122 56.182 56.287 0.029 0.000 0.940 289 K CB -0.647 31.870 32.500 0.028 0.000 0.748 289 K HN 0.171 nan 8.250 nan 0.000 0.465 290 L N 2.521 123.765 121.223 0.035 0.000 2.515 290 L HA 0.035 4.412 4.340 0.062 0.000 0.281 290 L C 0.144 177.045 176.870 0.052 0.000 1.131 290 L CA 0.344 55.212 54.840 0.046 0.000 0.905 290 L CB 0.040 42.117 42.059 0.030 0.000 1.246 290 L HN -0.184 nan 8.230 nan 0.000 0.463 291 K N 3.892 124.332 120.400 0.067 0.000 2.362 291 K HA 0.417 4.774 4.320 0.062 0.000 0.245 291 K C -0.257 176.404 176.600 0.101 0.000 1.040 291 K CA -0.694 55.628 56.287 0.059 0.000 0.961 291 K CB 1.143 33.666 32.500 0.038 0.000 1.252 291 K HN 0.590 nan 8.250 nan 0.000 0.503 292 L N 0.648 121.915 121.223 0.074 0.000 2.491 292 L HA 0.283 4.660 4.340 0.062 0.000 0.264 292 L C 0.505 177.386 176.870 0.018 0.000 1.053 292 L CA -0.623 54.280 54.840 0.104 0.000 0.858 292 L CB 0.810 42.902 42.059 0.055 0.000 1.519 292 L HN 0.235 nan 8.230 nan 0.000 0.508 293 K N 1.230 121.626 120.400 -0.008 0.000 2.765 293 K HA 0.241 4.597 4.320 0.062 0.000 0.246 293 K C -0.579 175.899 176.600 -0.203 0.000 1.254 293 K CA 0.159 56.335 56.287 -0.185 0.000 1.219 293 K CB -0.574 31.815 32.500 -0.185 0.000 1.747 293 K HN 0.749 nan 8.250 nan 0.000 0.372 294 G N 3.610 112.389 108.800 -0.035 0.000 3.168 294 G HA2 -0.206 3.791 3.960 0.062 0.000 0.268 294 G HA3 -0.206 3.791 3.960 0.062 0.000 0.268 294 G C 0.564 175.543 174.900 0.132 0.000 0.800 294 G CA -0.366 44.823 45.100 0.148 0.000 0.765 294 G HN 0.379 nan 8.290 nan 0.000 0.368 295 M N 2.365 122.043 119.600 0.130 0.000 2.502 295 M HA 0.047 4.564 4.480 0.062 0.000 0.243 295 M C 2.334 178.727 176.300 0.154 0.000 1.130 295 M CA 1.222 56.584 55.300 0.104 0.000 1.055 295 M CB -0.326 32.306 32.600 0.053 0.000 1.457 295 M HN 0.991 nan 8.290 nan 0.000 0.488 296 S N -0.686 115.130 115.700 0.193 0.000 2.851 296 S HA 0.074 4.581 4.470 0.062 0.000 0.227 296 S C 0.129 174.772 174.600 0.071 0.000 0.958 296 S CA -0.312 57.950 58.200 0.104 0.000 0.990 296 S CB -1.005 62.219 63.200 0.041 0.000 0.790 296 S HN 0.344 nan 8.310 nan 0.000 0.509 297 Y N 1.210 121.508 120.300 -0.004 0.000 2.352 297 Y HA 0.623 5.210 4.550 0.062 0.000 0.326 297 Y C 0.817 176.718 175.900 0.003 0.000 1.166 297 Y CA -0.916 57.184 58.100 -0.001 0.000 1.182 297 Y CB 1.048 39.507 38.460 -0.002 0.000 1.216 297 Y HN 0.262 nan 8.280 nan 0.000 0.474 298 A N 3.465 126.351 122.820 0.109 0.000 2.287 298 A HA 0.519 4.876 4.320 0.062 0.000 0.273 298 A C -0.296 177.344 177.584 0.094 0.000 1.091 298 A CA -0.764 51.318 52.037 0.075 0.000 0.817 298 A CB 0.328 19.351 19.000 0.038 0.000 1.069 298 A HN 0.647 nan 8.150 nan 0.000 0.492 299 M N 0.620 120.261 119.600 0.069 0.000 2.233 299 M HA 0.175 4.692 4.480 0.062 0.000 0.350 299 M C -0.233 176.105 176.300 0.062 0.000 1.176 299 M CA -0.210 55.130 55.300 0.066 0.000 1.150 299 M CB 0.080 32.715 32.600 0.058 0.000 1.530 299 M HN 0.643 nan 8.290 nan 0.000 0.459 300 c N 4.192 122.821 118.600 0.048 0.000 2.637 300 c HA 0.187 4.794 4.570 0.062 0.000 0.418 300 c C 1.884 176.014 174.090 0.067 0.000 1.319 300 c CA -0.528 55.798 56.329 -0.005 0.000 1.949 300 c CB -0.755 41.566 42.510 -0.315 0.000 2.639 300 c HN 0.817 nan 8.230 nan 0.000 0.594 301 L N 2.471 123.766 121.223 0.121 0.000 2.693 301 L HA 0.178 4.555 4.340 0.062 0.000 0.235 301 L C 1.232 178.143 176.870 0.069 0.000 1.127 301 L CA 0.344 55.236 54.840 0.086 0.000 0.914 301 L CB -0.737 41.360 42.059 0.063 0.000 1.193 301 L HN 0.671 nan 8.230 nan 0.000 0.502 302 N N -0.304 118.468 118.700 0.120 0.000 2.982 302 N HA 0.422 5.199 4.740 0.062 0.000 0.319 302 N C -0.061 175.380 175.510 -0.115 0.000 1.372 302 N CA -0.149 52.888 53.050 -0.022 0.000 0.735 302 N CB 0.595 38.939 38.487 -0.238 0.000 1.158 302 N HN -0.161 nan 8.380 nan 0.000 0.505 303 T N 0.367 114.785 114.554 -0.226 0.000 2.918 303 T HA 0.615 5.002 4.350 0.062 0.000 0.286 303 T C -0.768 173.756 174.700 -0.295 0.000 1.026 303 T CA -0.368 61.611 62.100 -0.203 0.000 1.031 303 T CB 0.729 69.537 68.868 -0.100 0.000 1.046 303 T HN 0.170 nan 8.240 nan 0.000 0.479 304 F N 0.999 121.020 119.950 0.119 0.000 2.477 304 F HA 0.532 5.096 4.527 0.062 0.000 0.335 304 F C -0.280 175.542 175.800 0.037 0.000 1.130 304 F CA -1.125 56.937 58.000 0.104 0.000 0.948 304 F CB 1.584 40.609 39.000 0.042 0.000 1.154 304 F HN 0.217 nan 8.300 nan 0.000 0.439 305 V N 3.861 123.887 119.914 0.187 0.000 2.398 305 V HA 0.281 4.438 4.120 0.062 0.000 0.286 305 V C -0.138 176.013 176.094 0.094 0.000 1.026 305 V CA -0.984 61.379 62.300 0.105 0.000 0.868 305 V CB 1.562 33.418 31.823 0.056 0.000 0.982 305 V HN 0.582 nan 8.190 nan 0.000 0.443 306 L N 4.679 125.942 121.223 0.067 0.000 2.678 306 L HA 0.128 4.505 4.340 0.062 0.000 0.276 306 L C 1.450 178.343 176.870 0.039 0.000 1.142 306 L CA 0.888 55.755 54.840 0.045 0.000 0.961 306 L CB -0.234 41.845 42.059 0.033 0.000 1.291 306 L HN 0.718 nan 8.230 nan 0.000 0.476 307 K N 2.884 123.306 120.400 0.037 0.000 2.155 307 K HA -0.001 4.356 4.320 0.062 0.000 0.203 307 K C 0.317 176.929 176.600 0.021 0.000 1.052 307 K CA 0.913 57.217 56.287 0.028 0.000 0.948 307 K CB 0.286 32.800 32.500 0.024 0.000 0.728 307 K HN 0.471 nan 8.250 nan 0.000 0.448 308 K N 1.529 121.940 120.400 0.018 0.000 2.426 308 K HA 0.063 4.420 4.320 0.062 0.000 0.254 308 K C -1.373 175.242 176.600 0.025 0.000 0.936 308 K CA -0.342 55.956 56.287 0.019 0.000 0.801 308 K CB 1.878 34.383 32.500 0.009 0.000 1.139 308 K HN 0.073 nan 8.250 nan 0.000 0.424 309 E N 3.255 123.478 120.200 0.038 0.000 2.652 309 E HA -0.071 4.316 4.350 0.062 0.000 0.255 309 E C -0.329 176.305 176.600 0.056 0.000 0.952 309 E CA 0.003 56.437 56.400 0.057 0.000 0.947 309 E CB 0.708 30.451 29.700 0.071 0.000 0.912 309 E HN 0.294 nan 8.360 nan 0.000 0.489 310 V N 4.151 124.097 119.914 0.053 0.000 2.901 310 V HA 0.008 4.165 4.120 0.062 0.000 0.307 310 V C -0.008 176.123 176.094 0.060 0.000 1.084 310 V CA 0.866 63.170 62.300 0.007 0.000 1.184 310 V CB 1.400 33.177 31.823 -0.077 0.000 0.941 310 V HN 0.736 nan 8.190 nan 0.000 0.493 311 S N 3.861 119.562 115.700 0.002 0.000 2.599 311 S HA 0.483 4.989 4.470 0.062 0.000 0.287 311 S C -0.820 173.804 174.600 0.040 0.000 1.105 311 S CA -0.702 57.544 58.200 0.078 0.000 0.899 311 S CB 1.721 64.959 63.200 0.063 0.000 1.100 311 S HN 0.934 nan 8.310 nan 0.000 0.482 312 E N 1.520 121.817 120.200 0.162 0.000 2.175 312 E HA 0.445 4.832 4.350 0.062 0.000 0.278 312 E C -0.065 176.591 176.600 0.094 0.000 0.969 312 E CA -0.538 55.952 56.400 0.150 0.000 0.796 312 E CB 1.158 31.041 29.700 0.305 0.000 1.104 312 E HN 0.724 nan 8.360 nan 0.000 0.395 313 T N 0.992 115.594 114.554 0.079 0.000 2.847 313 T HA 0.086 4.473 4.350 0.062 0.000 0.279 313 T C 0.988 175.737 174.700 0.081 0.000 0.984 313 T CA -0.458 61.703 62.100 0.102 0.000 0.988 313 T CB 1.088 70.057 68.868 0.168 0.000 1.040 313 T HN 0.542 nan 8.240 nan 0.000 0.528 314 Q N -0.125 119.694 119.800 0.031 0.000 2.591 314 Q HA -0.073 4.304 4.340 0.062 0.000 0.219 314 Q C 0.906 176.673 176.000 -0.388 0.000 0.981 314 Q CA 0.821 56.519 55.803 -0.175 0.000 0.945 314 Q CB -0.237 28.344 28.738 -0.260 0.000 0.985 314 Q HN 0.714 nan 8.270 nan 0.000 0.542 315 H N -1.990 117.144 119.070 0.107 0.000 3.266 315 H HA 0.214 4.807 4.556 0.061 0.000 0.246 315 H C 1.071 176.421 175.328 0.036 0.000 0.998 315 H CA 0.851 56.968 56.048 0.115 0.000 1.152 315 H CB 1.770 31.693 29.762 0.269 0.000 1.466 315 H HN 0.340 nan 8.280 nan 0.000 0.481 316 G N 2.169 111.033 108.800 0.107 0.000 2.192 316 G HA2 -0.182 3.815 3.960 0.062 0.000 0.152 316 G HA3 -0.182 3.815 3.960 0.062 0.000 0.152 316 G C 0.200 175.072 174.900 -0.047 0.000 1.057 316 G CA 0.120 45.244 45.100 0.040 0.000 0.748 316 G HN 0.483 nan 8.290 nan 0.000 0.488 317 T N -1.208 113.319 114.554 -0.045 0.000 2.940 317 T HA 0.838 5.225 4.350 0.062 0.000 0.288 317 T C 0.358 174.979 174.700 -0.130 0.000 1.045 317 T CA -0.448 61.574 62.100 -0.130 0.000 1.018 317 T CB 2.677 71.455 68.868 -0.150 0.000 1.151 317 T HN 1.279 nan 8.240 nan 0.000 0.529 318 I N -1.392 119.036 120.570 -0.237 0.000 2.957 318 I HA 0.770 4.977 4.170 0.062 0.000 0.310 318 I C -1.671 174.327 176.117 -0.198 0.000 1.063 318 I CA -1.861 59.254 61.300 -0.308 0.000 1.033 318 I CB 1.980 39.603 38.000 -0.628 0.000 1.230 318 I HN 0.559 nan 8.210 nan 0.000 0.447 319 L N 4.805 125.932 121.223 -0.160 0.000 2.377 319 L HA 0.529 4.906 4.340 0.062 0.000 0.270 319 L C -0.699 176.113 176.870 -0.096 0.000 0.991 319 L CA -0.264 54.510 54.840 -0.110 0.000 0.851 319 L CB 1.730 43.747 42.059 -0.071 0.000 1.218 319 L HN 0.516 nan 8.230 nan 0.000 0.420 320 I N 3.307 123.829 120.570 -0.081 0.000 2.385 320 I HA 0.365 4.572 4.170 0.062 0.000 0.294 320 I C -0.004 176.088 176.117 -0.041 0.000 0.988 320 I CA -0.454 60.813 61.300 -0.054 0.000 1.265 320 I CB 1.472 39.458 38.000 -0.023 0.000 1.388 320 I HN 0.466 nan 8.210 nan 0.000 0.480 321 K N 6.702 127.085 120.400 -0.029 0.000 2.358 321 K HA 0.681 5.038 4.320 0.062 0.000 0.260 321 K C -1.294 175.307 176.600 0.002 0.000 0.956 321 K CA -0.567 55.708 56.287 -0.022 0.000 0.834 321 K CB 1.732 34.219 32.500 -0.022 0.000 1.102 321 K HN 0.553 nan 8.250 nan 0.000 0.431 322 V N 0.108 120.033 119.914 0.019 0.000 2.876 322 V HA 0.572 4.729 4.120 0.062 0.000 0.312 322 V C -1.008 175.167 176.094 0.135 0.000 1.085 322 V CA -0.988 61.358 62.300 0.078 0.000 0.945 322 V CB 1.759 33.629 31.823 0.079 0.000 1.017 322 V HN 0.876 nan 8.190 nan 0.000 0.428 323 E N 1.752 122.052 120.200 0.166 0.000 2.183 323 E HA 0.450 4.837 4.350 0.062 0.000 0.271 323 E C -1.938 174.820 176.600 0.264 0.000 0.919 323 E CA -0.880 55.623 56.400 0.172 0.000 0.781 323 E CB 1.724 31.479 29.700 0.091 0.000 1.140 323 E HN 0.798 nan 8.360 nan 0.000 0.402 324 Y N 4.230 124.590 120.300 0.100 0.000 2.425 324 Y HA 0.218 4.805 4.550 0.062 0.000 0.347 324 Y C -0.132 175.725 175.900 -0.072 0.000 0.976 324 Y CA -0.851 57.239 58.100 -0.017 0.000 1.190 324 Y CB 0.822 39.295 38.460 0.022 0.000 1.136 324 Y HN 0.413 nan 8.280 nan 0.000 0.517 325 K N 5.320 125.484 120.400 -0.394 0.000 3.100 325 K HA 0.223 4.580 4.320 0.062 0.000 0.256 325 K C 0.441 176.641 176.600 -0.665 0.000 1.146 325 K CA 0.135 56.186 56.287 -0.393 0.000 1.233 325 K CB -0.141 32.222 32.500 -0.228 0.000 1.226 325 K HN 0.936 nan 8.250 nan 0.000 0.442 326 G N 0.859 108.930 108.800 -1.215 0.000 2.890 326 G HA2 0.272 4.269 3.960 0.062 0.000 0.189 326 G HA3 0.272 4.269 3.960 0.062 0.000 0.189 326 G C 0.191 174.811 174.900 -0.467 0.000 1.342 326 G CA -0.343 44.074 45.100 -1.138 0.000 1.026 326 G HN 0.295 nan 8.290 nan 0.000 0.579 327 E N -1.774 118.296 120.200 -0.216 0.000 2.534 327 E HA 0.057 4.444 4.350 0.062 0.000 0.179 327 E C 0.079 176.707 176.600 0.048 0.000 0.916 327 E CA -0.036 56.329 56.400 -0.057 0.000 1.354 327 E CB 0.114 29.773 29.700 -0.068 0.000 1.321 327 E HN 0.204 nan 8.360 nan 0.000 0.663 328 D N 2.362 122.852 120.400 0.151 0.000 2.221 328 D HA 0.003 4.680 4.640 0.062 0.000 0.204 328 D C 1.080 177.469 176.300 0.149 0.000 0.982 328 D CA 1.855 55.964 54.000 0.181 0.000 0.857 328 D CB -0.005 40.964 40.800 0.283 0.000 0.934 328 D HN 0.546 nan 8.370 nan 0.000 0.475 329 A N -0.698 122.231 122.820 0.182 0.000 6.225 329 A HA -0.197 4.160 4.320 0.062 0.000 0.246 329 A C -2.188 175.487 177.584 0.152 0.000 2.218 329 A CA -0.289 51.831 52.037 0.138 0.000 0.703 329 A CB -2.016 17.029 19.000 0.075 0.000 0.991 329 A HN 0.123 nan 8.150 nan 0.000 0.360 330 P HA 0.246 nan 4.420 nan 0.000 0.255 330 P C 0.047 177.510 177.300 0.271 0.000 1.151 330 P CA 1.424 64.673 63.100 0.248 0.000 0.767 330 P CB -0.567 31.275 31.700 0.237 0.000 0.736 331 c N 1.597 120.371 118.600 0.290 0.000 3.307 331 c HA 0.475 5.082 4.570 0.062 0.000 0.333 331 c C -0.380 173.777 174.090 0.110 0.000 1.291 331 c CA -1.420 55.035 56.329 0.210 0.000 1.273 331 c CB 1.228 43.789 42.510 0.084 0.000 1.580 331 c HN 0.355 nan 8.230 nan 0.000 0.481 332 K N 0.717 121.172 120.400 0.091 0.000 2.219 332 K HA 0.553 4.910 4.320 0.062 0.000 0.258 332 K C -0.531 176.079 176.600 0.016 0.000 1.008 332 K CA -0.058 56.243 56.287 0.023 0.000 0.928 332 K CB 0.548 33.069 32.500 0.035 0.000 0.983 332 K HN 0.651 nan 8.250 nan 0.000 0.484 333 I N 3.614 124.167 120.570 -0.028 0.000 2.328 333 I HA 0.184 4.391 4.170 0.062 0.000 0.287 333 I C -2.192 173.894 176.117 -0.052 0.000 1.012 333 I CA -2.511 58.721 61.300 -0.113 0.000 1.195 333 I CB 1.241 39.039 38.000 -0.336 0.000 1.350 333 I HN 0.207 nan 8.210 nan 0.000 0.464 334 P HA -0.024 nan 4.420 nan 0.000 0.254 334 P C -0.825 176.439 177.300 -0.060 0.000 1.186 334 P CA 0.547 63.658 63.100 0.017 0.000 0.868 334 P CB -0.218 31.523 31.700 0.069 0.000 0.856 335 F N 2.931 122.826 119.950 -0.092 0.000 2.332 335 F HA 0.270 4.834 4.527 0.062 0.000 0.368 335 F C 0.221 175.986 175.800 -0.059 0.000 1.110 335 F CA -0.029 57.912 58.000 -0.099 0.000 1.087 335 F CB 0.877 39.806 39.000 -0.119 0.000 1.235 335 F HN 0.072 nan 8.300 nan 0.000 0.470 336 S N 2.284 118.005 115.700 0.036 0.000 2.474 336 S HA 0.296 4.803 4.470 0.062 0.000 0.321 336 S C -0.258 174.385 174.600 0.071 0.000 1.080 336 S CA -0.803 57.430 58.200 0.055 0.000 1.106 336 S CB 0.960 64.166 63.200 0.010 0.000 0.984 336 S HN 0.617 nan 8.310 nan 0.000 0.464 337 T N 1.470 116.094 114.554 0.116 0.000 2.749 337 T HA 0.433 4.820 4.350 0.062 0.000 0.295 337 T C -0.433 174.317 174.700 0.083 0.000 0.936 337 T CA -0.818 61.349 62.100 0.111 0.000 1.060 337 T CB 0.628 69.568 68.868 0.120 0.000 0.904 337 T HN 0.336 nan 8.240 nan 0.000 0.500 338 E N 2.715 122.956 120.200 0.068 0.000 2.179 338 E HA 0.141 4.528 4.350 0.062 0.000 0.275 338 E C 0.396 177.035 176.600 0.065 0.000 0.945 338 E CA -0.570 55.867 56.400 0.061 0.000 0.792 338 E CB 1.548 31.277 29.700 0.048 0.000 1.125 338 E HN 0.892 nan 8.360 nan 0.000 0.397 339 D N 1.514 121.949 120.400 0.058 0.000 2.325 339 D HA 0.058 4.735 4.640 0.062 0.000 0.234 339 D C 0.869 177.201 176.300 0.054 0.000 1.122 339 D CA 0.334 54.366 54.000 0.055 0.000 0.850 339 D CB 0.332 41.157 40.800 0.043 0.000 0.921 339 D HN 0.688 nan 8.370 nan 0.000 0.513 340 G N 0.542 109.376 108.800 0.055 0.000 2.253 340 G HA2 -0.265 3.732 3.960 0.062 0.000 0.209 340 G HA3 -0.265 3.732 3.960 0.062 0.000 0.209 340 G C 0.953 175.876 174.900 0.039 0.000 0.997 340 G CA 0.238 45.368 45.100 0.050 0.000 0.640 340 G HN 0.442 nan 8.290 nan 0.000 0.496 341 Q N -1.923 117.899 119.800 0.037 0.000 2.451 341 Q HA 0.448 4.825 4.340 0.062 0.000 0.216 341 Q C 1.091 177.109 176.000 0.030 0.000 0.746 341 Q CA 0.547 56.368 55.803 0.030 0.000 0.940 341 Q CB 1.962 30.716 28.738 0.026 0.000 1.311 341 Q HN 1.553 nan 8.270 nan 0.000 0.481 342 G N 1.501 110.322 108.800 0.034 0.000 2.678 342 G HA2 -0.092 3.905 3.960 0.062 0.000 0.175 342 G HA3 -0.092 3.905 3.960 0.062 0.000 0.175 342 G C -0.138 174.783 174.900 0.035 0.000 1.078 342 G CA -0.168 44.953 45.100 0.035 0.000 0.864 342 G HN 0.018 nan 8.290 nan 0.000 0.521 343 K N -0.957 119.467 120.400 0.041 0.000 2.502 343 K HA 0.632 4.989 4.320 0.062 0.000 0.211 343 K C 0.908 177.543 176.600 0.058 0.000 1.259 343 K CA 0.754 57.066 56.287 0.042 0.000 0.983 343 K CB 1.279 33.799 32.500 0.034 0.000 1.054 343 K HN 0.902 nan 8.250 nan 0.000 0.572 344 A N 0.802 123.666 122.820 0.073 0.000 2.524 344 A HA 0.497 4.854 4.320 0.062 0.000 0.303 344 A C -1.810 175.869 177.584 0.159 0.000 1.195 344 A CA -0.829 51.278 52.037 0.116 0.000 0.651 344 A CB 0.610 19.650 19.000 0.067 0.000 1.323 344 A HN 0.361 nan 8.150 nan 0.000 0.479 345 H N -1.024 118.053 119.070 0.011 0.000 2.589 345 H HA 0.730 5.323 4.556 0.061 0.000 0.335 345 H C -0.402 174.926 175.328 -0.000 0.000 1.019 345 H CA -0.404 55.648 56.048 0.007 0.000 1.213 345 H CB 1.324 31.086 29.762 0.001 0.000 1.472 345 H HN 0.544 nan 8.280 nan 0.000 0.508 346 N N 1.856 120.514 118.700 -0.069 0.000 2.445 346 N HA 0.136 4.912 4.740 0.062 0.000 0.204 346 N C 0.512 175.962 175.510 -0.101 0.000 1.098 346 N CA 0.052 53.030 53.050 -0.119 0.000 0.859 346 N CB 0.989 39.444 38.487 -0.054 0.000 1.249 346 N HN 0.687 nan 8.380 nan 0.000 0.462 347 G N 0.411 109.180 108.800 -0.051 0.000 2.388 347 G HA2 0.608 4.605 3.960 0.062 0.000 0.330 347 G HA3 0.608 4.605 3.960 0.062 0.000 0.330 347 G C -0.841 174.027 174.900 -0.054 0.000 1.142 347 G CA -0.169 44.883 45.100 -0.079 0.000 0.908 347 G HN -0.051 nan 8.290 nan 0.000 0.473 348 R N 0.380 120.819 120.500 -0.101 0.000 2.856 348 R HA 0.632 5.008 4.340 0.062 0.000 0.258 348 R C -0.534 175.656 176.300 -0.182 0.000 1.066 348 R CA -0.890 55.148 56.100 -0.103 0.000 1.045 348 R CB 1.224 31.472 30.300 -0.086 0.000 1.178 348 R HN 0.400 nan 8.270 nan 0.000 0.499 349 L N 3.162 124.254 121.223 -0.218 0.000 2.307 349 L HA 0.274 4.651 4.340 0.062 0.000 0.282 349 L C 0.463 177.195 176.870 -0.230 0.000 1.051 349 L CA -0.586 54.059 54.840 -0.324 0.000 0.804 349 L CB 1.327 43.116 42.059 -0.451 0.000 1.197 349 L HN 0.664 nan 8.230 nan 0.000 0.431 350 I N 0.880 121.324 120.570 -0.209 0.000 2.522 350 I HA -0.026 4.180 4.170 0.062 0.000 0.240 350 I C 1.121 177.226 176.117 -0.020 0.000 1.078 350 I CA 0.750 61.993 61.300 -0.095 0.000 1.422 350 I CB -0.608 37.377 38.000 -0.025 0.000 1.188 350 I HN 0.495 nan 8.210 nan 0.000 0.442 351 T N 4.359 118.919 114.554 0.009 0.000 2.734 351 T HA 0.243 4.630 4.350 0.062 0.000 0.269 351 T C 0.452 175.107 174.700 -0.075 0.000 0.964 351 T CA -0.139 61.998 62.100 0.060 0.000 1.226 351 T CB -0.231 68.579 68.868 -0.097 0.000 0.910 351 T HN 0.346 nan 8.240 nan 0.000 0.534 352 A N 4.238 127.031 122.820 -0.044 0.000 2.445 352 A HA 0.375 4.732 4.320 0.062 0.000 0.242 352 A C 1.043 178.584 177.584 -0.071 0.000 1.075 352 A CA -0.558 51.432 52.037 -0.079 0.000 0.777 352 A CB -0.354 18.607 19.000 -0.065 0.000 1.013 352 A HN 0.878 nan 8.150 nan 0.000 0.493 353 N N -0.134 118.516 118.700 -0.083 0.000 2.689 353 N HA -0.117 4.660 4.740 0.062 0.000 0.263 353 N C -2.602 172.862 175.510 -0.077 0.000 0.987 353 N CA 0.601 53.608 53.050 -0.071 0.000 0.782 353 N CB -1.011 37.443 38.487 -0.056 0.000 0.903 353 N HN 0.449 nan 8.380 nan 0.000 0.547 354 P HA 0.019 nan 4.420 nan 0.000 0.263 354 P C -0.545 176.707 177.300 -0.081 0.000 1.195 354 P CA 0.107 63.161 63.100 -0.077 0.000 0.762 354 P CB 0.784 32.443 31.700 -0.070 0.000 0.799 355 V N 4.482 124.343 119.914 -0.089 0.000 2.864 355 V HA 0.365 4.522 4.120 0.062 0.000 0.314 355 V C 0.047 176.114 176.094 -0.045 0.000 1.073 355 V CA -0.808 61.431 62.300 -0.101 0.000 0.956 355 V CB 2.514 34.209 31.823 -0.214 0.000 1.023 355 V HN 0.121 nan 8.190 nan 0.000 0.435 356 V N 2.650 122.559 119.914 -0.007 0.000 2.350 356 V HA 0.262 4.419 4.120 0.062 0.000 0.276 356 V C 1.202 177.344 176.094 0.080 0.000 1.028 356 V CA 0.421 62.750 62.300 0.049 0.000 0.860 356 V CB 1.202 33.063 31.823 0.064 0.000 0.990 356 V HN 1.156 nan 8.190 nan 0.000 0.453 357 T N 2.073 116.672 114.554 0.076 0.000 2.901 357 T HA 0.183 4.570 4.350 0.062 0.000 0.252 357 T C 0.615 175.380 174.700 0.109 0.000 1.035 357 T CA 0.428 62.585 62.100 0.095 0.000 1.142 357 T CB 0.224 69.131 68.868 0.066 0.000 0.869 357 T HN 0.469 nan 8.240 nan 0.000 0.442 358 K N 0.713 121.173 120.400 0.101 0.000 2.427 358 K HA 0.375 4.732 4.320 0.062 0.000 0.252 358 K C 0.455 177.129 176.600 0.122 0.000 0.931 358 K CA -0.680 55.667 56.287 0.100 0.000 0.793 358 K CB 2.567 35.112 32.500 0.075 0.000 1.211 358 K HN -0.010 nan 8.250 nan 0.000 0.426 359 K N 1.835 122.315 120.400 0.132 0.000 2.173 359 K HA -0.232 4.125 4.320 0.062 0.000 0.207 359 K C 0.511 177.169 176.600 0.096 0.000 1.046 359 K CA 1.975 58.346 56.287 0.141 0.000 0.929 359 K CB 0.231 32.772 32.500 0.070 0.000 0.720 359 K HN 0.521 nan 8.250 nan 0.000 0.453 360 E N 0.107 120.349 120.200 0.070 0.000 2.481 360 E HA 0.006 4.393 4.350 0.062 0.000 0.195 360 E C -0.460 176.171 176.600 0.052 0.000 1.047 360 E CA 0.304 56.735 56.400 0.051 0.000 0.867 360 E CB 0.451 30.175 29.700 0.041 0.000 0.858 360 E HN 0.297 nan 8.360 nan 0.000 0.513 361 E N 1.438 121.675 120.200 0.061 0.000 2.114 361 E HA 0.213 4.600 4.350 0.062 0.000 0.266 361 E C -2.492 174.130 176.600 0.038 0.000 0.896 361 E CA -2.483 53.941 56.400 0.040 0.000 0.750 361 E CB 1.379 31.104 29.700 0.042 0.000 1.121 361 E HN -0.064 nan 8.360 nan 0.000 0.413 362 P HA -0.087 nan 4.420 nan 0.000 0.267 362 P C -0.877 176.422 177.300 -0.002 0.000 1.195 362 P CA 0.034 63.142 63.100 0.014 0.000 0.773 362 P CB 0.557 32.240 31.700 -0.027 0.000 0.837 363 V N 3.427 123.350 119.914 0.015 0.000 2.409 363 V HA 0.283 4.440 4.120 0.062 0.000 0.291 363 V C 0.043 176.114 176.094 -0.039 0.000 1.020 363 V CA -0.629 61.664 62.300 -0.012 0.000 0.848 363 V CB 1.446 33.267 31.823 -0.003 0.000 0.990 363 V HN 0.459 nan 8.190 nan 0.000 0.430 364 N N 4.527 123.190 118.700 -0.063 0.000 2.455 364 N HA 0.656 5.433 4.740 0.062 0.000 0.280 364 N C -0.802 174.648 175.510 -0.100 0.000 1.055 364 N CA -0.153 52.849 53.050 -0.081 0.000 0.961 364 N CB 1.799 40.226 38.487 -0.100 0.000 1.121 364 N HN 0.565 nan 8.380 nan 0.000 0.476 365 I N 0.355 120.870 120.570 -0.091 0.000 2.730 365 I HA 0.279 4.486 4.170 0.062 0.000 0.298 365 I C -0.138 175.894 176.117 -0.142 0.000 1.089 365 I CA -0.728 60.503 61.300 -0.115 0.000 1.041 365 I CB 2.651 40.635 38.000 -0.027 0.000 1.235 365 I HN 0.365 nan 8.210 nan 0.000 0.423 366 E N 4.768 124.856 120.200 -0.187 0.000 2.185 366 E HA 0.744 5.131 4.350 0.062 0.000 0.261 366 E C -1.550 174.921 176.600 -0.214 0.000 0.879 366 E CA -0.526 55.774 56.400 -0.166 0.000 0.756 366 E CB 1.701 31.336 29.700 -0.108 0.000 1.152 366 E HN 0.726 nan 8.360 nan 0.000 0.416 367 A N 3.974 126.649 122.820 -0.242 0.000 2.350 367 A HA 0.486 4.842 4.320 0.062 0.000 0.318 367 A C -0.727 176.705 177.584 -0.255 0.000 1.132 367 A CA -0.727 51.137 52.037 -0.287 0.000 0.811 367 A CB 1.527 20.339 19.000 -0.313 0.000 1.313 367 A HN 0.735 nan 8.150 nan 0.000 0.454 368 E N 1.329 121.380 120.200 -0.249 0.000 2.376 368 E HA 0.383 4.770 4.350 0.062 0.000 0.236 368 E C -2.573 173.896 176.600 -0.219 0.000 0.962 368 E CA -1.917 54.332 56.400 -0.251 0.000 0.768 368 E CB 0.528 30.058 29.700 -0.284 0.000 1.236 368 E HN 0.356 nan 8.360 nan 0.000 0.431 369 P HA 0.054 nan 4.420 nan 0.000 0.269 369 P C -2.449 174.747 177.300 -0.174 0.000 1.217 369 P CA -0.763 62.262 63.100 -0.124 0.000 0.783 369 P CB 0.128 31.785 31.700 -0.071 0.000 0.898 370 P HA 0.095 nan 4.420 nan 0.000 0.280 370 P C -0.608 176.577 177.300 -0.193 0.000 1.278 370 P CA 0.129 63.121 63.100 -0.180 0.000 0.787 370 P CB 0.227 31.909 31.700 -0.030 0.000 1.163 371 F N -0.645 119.331 119.950 0.044 0.000 2.394 371 F HA 0.484 5.048 4.527 0.061 0.000 0.340 371 F C 1.559 177.382 175.800 0.037 0.000 1.105 371 F CA 0.997 59.018 58.000 0.035 0.000 1.124 371 F CB 0.167 39.175 39.000 0.013 0.000 1.145 371 F HN 0.658 nan 8.300 nan 0.000 0.505 372 G N 2.614 111.565 108.800 0.253 0.000 2.509 372 G HA2 -0.282 3.715 3.960 0.062 0.000 0.259 372 G HA3 -0.282 3.715 3.960 0.062 0.000 0.259 372 G C -0.292 174.682 174.900 0.123 0.000 1.169 372 G CA -0.190 44.995 45.100 0.142 0.000 0.953 372 G HN 0.756 nan 8.290 nan 0.000 0.563 373 E N 0.825 121.090 120.200 0.108 0.000 2.383 373 E HA 0.539 4.926 4.350 0.062 0.000 0.264 373 E C 0.256 176.936 176.600 0.135 0.000 1.050 373 E CA 0.730 57.197 56.400 0.112 0.000 0.896 373 E CB 0.633 30.380 29.700 0.078 0.000 0.982 373 E HN 1.427 nan 8.360 nan 0.000 0.424 374 S N 3.342 119.145 115.700 0.172 0.000 2.542 374 S HA 0.550 5.057 4.470 0.062 0.000 0.276 374 S C -1.293 173.418 174.600 0.185 0.000 1.148 374 S CA -1.271 57.034 58.200 0.175 0.000 0.886 374 S CB 0.990 64.320 63.200 0.218 0.000 1.109 374 S HN 0.446 nan 8.310 nan 0.000 0.458 375 N N 1.293 120.069 118.700 0.126 0.000 2.238 375 N HA 0.606 5.383 4.740 0.062 0.000 0.302 375 N C -1.015 174.535 175.510 0.067 0.000 1.072 375 N CA -0.662 52.449 53.050 0.102 0.000 0.792 375 N CB 1.510 40.041 38.487 0.072 0.000 1.425 375 N HN 0.648 nan 8.380 nan 0.000 0.478 376 I N 0.672 121.263 120.570 0.034 0.000 2.648 376 I HA 0.474 4.681 4.170 0.062 0.000 0.304 376 I C -0.073 175.983 176.117 -0.101 0.000 1.009 376 I CA -1.000 60.277 61.300 -0.039 0.000 1.114 376 I CB 1.739 39.687 38.000 -0.086 0.000 1.293 376 I HN 0.093 nan 8.210 nan 0.000 0.449 377 V N 5.933 125.742 119.914 -0.176 0.000 2.380 377 V HA 0.358 4.515 4.120 0.062 0.000 0.268 377 V C -0.092 175.828 176.094 -0.290 0.000 1.008 377 V CA -0.276 61.928 62.300 -0.160 0.000 0.823 377 V CB 1.038 32.820 31.823 -0.068 0.000 1.053 377 V HN 0.466 nan 8.190 nan 0.000 0.446 378 I N 4.403 124.751 120.570 -0.370 0.000 2.282 378 I HA 0.750 4.957 4.170 0.062 0.000 0.290 378 I C 0.989 177.086 176.117 -0.035 0.000 1.090 378 I CA 0.455 61.461 61.300 -0.490 0.000 1.231 378 I CB 0.667 38.240 38.000 -0.712 0.000 1.434 378 I HN 0.771 nan 8.210 nan 0.000 0.487 379 G N 6.100 114.966 108.800 0.109 0.000 2.315 379 G HA2 0.129 4.126 3.960 0.062 0.000 0.296 379 G HA3 0.129 4.126 3.960 0.062 0.000 0.296 379 G C -1.362 173.634 174.900 0.160 0.000 1.289 379 G CA -0.951 44.380 45.100 0.385 0.000 0.996 379 G HN 0.340 nan 8.290 nan 0.000 0.487 380 I N 1.083 121.725 120.570 0.121 0.000 2.534 380 I HA 0.516 4.723 4.170 0.062 0.000 0.288 380 I C 1.390 177.532 176.117 0.042 0.000 1.077 380 I CA 0.383 61.723 61.300 0.067 0.000 1.051 380 I CB 1.685 39.723 38.000 0.064 0.000 1.234 380 I HN 1.867 nan 8.210 nan 0.000 0.425 381 G N 5.135 113.953 108.800 0.030 0.000 3.776 381 G HA2 -0.417 3.580 3.960 0.062 0.000 0.306 381 G HA3 -0.417 3.580 3.960 0.062 0.000 0.306 381 G C 0.472 175.381 174.900 0.015 0.000 2.000 381 G CA 1.107 46.219 45.100 0.020 0.000 2.201 381 G HN 0.721 nan 8.290 nan 0.000 0.893 382 D N 1.587 121.994 120.400 0.011 0.000 2.348 382 D HA 0.453 5.130 4.640 0.062 0.000 0.259 382 D C 1.009 177.311 176.300 0.003 0.000 1.296 382 D CA 0.404 54.405 54.000 0.003 0.000 0.931 382 D CB -0.185 40.611 40.800 -0.006 0.000 1.067 382 D HN 0.541 nan 8.370 nan 0.000 0.503 383 K N 1.432 121.835 120.400 0.005 0.000 3.193 383 K HA -0.243 4.114 4.320 0.062 0.000 0.294 383 K C 0.191 176.803 176.600 0.021 0.000 1.185 383 K CA 0.627 56.919 56.287 0.008 0.000 0.866 383 K CB -1.858 30.640 32.500 -0.002 0.000 1.227 383 K HN 0.530 nan 8.250 nan 0.000 0.467 384 A N 0.750 123.588 122.820 0.030 0.000 2.616 384 A HA 0.093 4.450 4.320 0.062 0.000 0.234 384 A C 0.371 177.982 177.584 0.046 0.000 1.024 384 A CA 0.198 52.266 52.037 0.052 0.000 0.758 384 A CB 0.136 19.161 19.000 0.042 0.000 0.939 384 A HN 0.318 nan 8.150 nan 0.000 0.510 385 L N 2.636 123.902 121.223 0.072 0.000 2.462 385 L HA 0.276 4.653 4.340 0.062 0.000 0.272 385 L C 0.209 177.071 176.870 -0.014 0.000 1.166 385 L CA 0.994 55.858 54.840 0.040 0.000 0.880 385 L CB 0.224 42.325 42.059 0.070 0.000 1.142 385 L HN 0.659 nan 8.230 nan 0.000 0.473 386 K N 6.973 127.371 120.400 -0.002 0.000 2.345 386 K HA 0.593 4.950 4.320 0.062 0.000 0.255 386 K C -1.287 175.321 176.600 0.014 0.000 0.934 386 K CA -0.509 55.776 56.287 -0.003 0.000 0.801 386 K CB 1.904 34.413 32.500 0.014 0.000 1.137 386 K HN 0.495 nan 8.250 nan 0.000 0.424 387 I N 2.890 123.472 120.570 0.019 0.000 2.476 387 I HA 0.132 4.339 4.170 0.062 0.000 0.281 387 I C -0.219 175.979 176.117 0.134 0.000 1.040 387 I CA -1.046 60.297 61.300 0.070 0.000 1.094 387 I CB 1.146 39.168 38.000 0.037 0.000 1.219 387 I HN 0.590 nan 8.210 nan 0.000 0.450 388 N N 6.200 124.995 118.700 0.159 0.000 2.518 388 N HA 0.139 4.915 4.740 0.062 0.000 0.266 388 N C -1.328 174.405 175.510 0.371 0.000 1.196 388 N CA -0.234 52.934 53.050 0.196 0.000 0.947 388 N CB 2.026 40.584 38.487 0.118 0.000 1.098 388 N HN 0.777 nan 8.380 nan 0.000 0.450 389 W N 3.236 124.604 121.300 0.115 0.000 3.129 389 W HA 0.347 5.044 4.660 0.061 0.000 0.333 389 W C -1.696 174.964 176.519 0.236 0.000 1.141 389 W CA -0.980 56.471 57.345 0.176 0.000 1.224 389 W CB 1.483 30.995 29.460 0.087 0.000 1.393 389 W HN 0.614 nan 8.180 nan 0.000 0.499 390 Y N 3.213 123.090 120.300 -0.705 0.000 2.345 390 Y HA 0.657 5.244 4.550 0.062 0.000 0.331 390 Y C -0.531 174.957 175.900 -0.688 0.000 0.959 390 Y CA -1.249 56.543 58.100 -0.513 0.000 1.204 390 Y CB 0.910 39.160 38.460 -0.350 0.000 1.135 390 Y HN 0.363 nan 8.280 nan 0.000 0.477 391 R N 3.604 123.924 120.500 -0.300 0.000 2.598 391 R HA 0.636 5.013 4.340 0.062 0.000 0.279 391 R C -0.887 175.419 176.300 0.010 0.000 0.984 391 R CA -0.692 55.331 56.100 -0.129 0.000 0.999 391 R CB 0.952 31.340 30.300 0.148 0.000 1.114 391 R HN 0.848 nan 8.270 nan 0.000 0.493 392 K N 0.000 120.426 120.400 0.043 0.000 2.780 392 K HA 0.000 4.357 4.320 0.062 0.000 0.191 392 K CA 0.000 56.324 56.287 0.061 0.000 0.838 392 K CB 0.000 32.558 32.500 0.097 0.000 1.064 392 K HN 0.000 nan 8.250 nan 0.000 0.543