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 1ah4_1_A DATA FIRST_RESID 2 DATA SEQUENCE SHLVLYTGAK MPILGLGTWK SPPGKVTEAV KVAIDLGYRH IDCAHVYQNE DATA SEQUENCE NEVGLGLQEK LQGQVVKRED LFIVSKLWCT DHEKNLVKGA CQTTLRDLKL DATA SEQUENCE DYLDLYLIHW PTGFKPGKDP FPLDGDGNVV PDESDFVETW EAMEELVDEG DATA SEQUENCE LVKAIGVSNF NHLQVEKILN KPGLKYKPAV NQIEVHPYLT QEKLIEYCKS DATA SEQUENCE KGIVVTAYSP LGSPDRPWAK PEDPSLLEDP RIKAIAAKYN KTTAQVLIRF DATA SEQUENCE PMQRNLIVIP KSVTPERIAE NFQVFDFELS PEDMNTLLSY NRNWRVCALM DATA SEQUENCE SCASHKDYPF HEEY 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.682 174.600 0.136 0.000 1.055 2 S CA 0.000 58.277 58.200 0.128 0.000 1.107 2 S CB 0.000 63.221 63.200 0.036 0.000 0.593 3 H N -1.151 117.935 119.070 0.027 0.000 3.012 3 H HA 0.782 nan 4.556 nan 0.000 0.367 3 H C -1.982 173.321 175.328 -0.042 0.000 1.211 3 H CA -1.630 54.404 56.048 -0.023 0.000 1.139 3 H CB 2.591 32.331 29.762 -0.037 0.000 1.838 3 H HN -0.597 7.540 8.280 -0.238 0.000 0.550 4 L N 0.081 121.351 121.223 0.079 0.000 2.331 4 L HA 0.487 nan 4.340 nan 0.000 0.268 4 L C -1.217 175.718 176.870 0.109 0.000 1.015 4 L CA -1.102 53.767 54.840 0.050 0.000 0.807 4 L CB 3.039 45.090 42.059 -0.014 0.000 1.293 4 L HN 0.370 8.616 8.230 0.027 0.000 0.451 5 V N 0.294 120.262 119.914 0.089 0.000 2.540 5 V HA 0.547 nan 4.120 nan 0.000 0.302 5 V C -0.529 175.591 176.094 0.043 0.000 1.035 5 V CA -1.365 60.976 62.300 0.068 0.000 0.873 5 V CB 1.730 33.610 31.823 0.094 0.000 0.992 5 V HN -0.071 8.157 8.190 0.063 0.000 0.428 6 L N 4.156 125.394 121.223 0.025 0.000 2.468 6 L HA 0.381 nan 4.340 nan 0.000 0.254 6 L C 1.117 178.027 176.870 0.066 0.000 1.171 6 L CA -0.778 54.096 54.840 0.056 0.000 0.809 6 L CB 0.835 42.912 42.059 0.030 0.000 1.155 6 L HN 0.457 8.689 8.230 0.002 0.000 0.473 7 Y N -1.058 119.262 120.300 0.033 0.000 2.639 7 Y HA -0.247 nan 4.550 nan 0.000 0.297 7 Y C 0.126 176.051 175.900 0.041 0.000 1.151 7 Y CA 1.921 60.041 58.100 0.034 0.000 1.335 7 Y CB -0.963 37.519 38.460 0.035 0.000 0.994 7 Y HN 0.526 9.062 8.280 0.426 0.000 0.548 8 T N -6.603 107.643 114.554 -0.513 0.000 3.067 8 T HA -0.005 nan 4.350 nan 0.000 0.257 8 T C 1.243 175.847 174.700 -0.160 0.000 1.105 8 T CA -0.271 61.581 62.100 -0.413 0.000 1.104 8 T CB -0.123 68.475 68.868 -0.449 0.000 0.925 8 T HN -0.365 7.532 8.240 -0.469 0.061 0.498 9 G N 1.429 110.169 108.800 -0.100 0.000 2.316 9 G HA2 -0.279 nan 3.960 nan 0.000 0.203 9 G HA3 -0.279 nan 3.960 nan 0.000 0.203 9 G C -1.663 173.210 174.900 -0.044 0.000 0.999 9 G CA -0.204 44.868 45.100 -0.047 0.000 0.649 9 G HN -0.257 7.816 8.290 -0.105 0.154 0.489 10 A N 1.306 124.100 122.820 -0.044 0.000 2.488 10 A HA 0.027 nan 4.320 nan 0.000 0.249 10 A C -1.250 176.322 177.584 -0.021 0.000 1.083 10 A CA -0.000 52.035 52.037 -0.003 0.000 0.768 10 A CB 0.528 19.575 19.000 0.077 0.000 1.017 10 A HN -0.666 7.386 8.150 -0.070 0.056 0.496 11 K N 4.008 124.355 120.400 -0.088 0.000 2.312 11 K HA 0.221 nan 4.320 nan 0.000 0.287 11 K C -0.894 175.581 176.600 -0.209 0.000 1.062 11 K CA -0.007 56.137 56.287 -0.239 0.000 0.934 11 K CB 0.612 32.766 32.500 -0.577 0.000 1.027 11 K HN 0.321 8.528 8.250 -0.072 0.000 0.478 12 M N 6.858 126.261 119.600 -0.328 0.000 2.101 12 M HA 0.387 nan 4.480 nan 0.000 0.340 12 M C -2.685 173.338 176.300 -0.460 0.000 1.057 12 M CA -2.650 52.155 55.300 -0.825 0.000 0.984 12 M CB 2.062 34.139 32.600 -0.872 0.000 1.560 12 M HN 0.484 8.660 8.290 -0.191 0.000 0.435 13 P HA -0.146 nan 4.420 nan 0.000 0.262 13 P C -0.547 176.783 177.300 0.050 0.000 1.182 13 P CA 0.554 63.645 63.100 -0.015 0.000 0.761 13 P CB 0.157 31.941 31.700 0.139 0.000 0.795 14 I N 3.722 124.369 120.570 0.129 0.000 2.676 14 I HA -0.242 nan 4.170 nan 0.000 0.259 14 I C -1.420 174.792 176.117 0.159 0.000 1.194 14 I CA 2.054 63.416 61.300 0.102 0.000 1.473 14 I CB 0.981 39.017 38.000 0.060 0.000 1.096 14 I HN 0.148 8.363 8.210 0.168 0.096 0.443 15 L N -4.042 117.333 121.223 0.254 0.000 2.346 15 L HA 0.604 nan 4.340 nan 0.000 0.274 15 L C -1.362 175.676 176.870 0.281 0.000 1.007 15 L CA -1.269 53.699 54.840 0.212 0.000 0.818 15 L CB 2.963 45.135 42.059 0.189 0.000 1.284 15 L HN -0.639 7.744 8.230 0.314 0.035 0.424 16 G N 3.108 111.997 108.800 0.149 0.000 2.690 16 G HA2 0.372 nan 3.960 nan 0.000 0.291 16 G HA3 0.372 nan 3.960 nan 0.000 0.291 16 G C -2.635 172.369 174.900 0.173 0.000 1.403 16 G CA -0.758 44.306 45.100 -0.060 0.000 0.864 16 G HN -0.148 8.228 8.290 0.143 0.000 0.480 17 L N -0.193 121.111 121.223 0.135 0.000 2.292 17 L HA 0.281 nan 4.340 nan 0.000 0.284 17 L C -1.050 175.834 176.870 0.025 0.000 1.065 17 L CA -1.784 53.084 54.840 0.047 0.000 0.806 17 L CB 2.457 44.403 42.059 -0.188 0.000 1.175 17 L HN 0.387 8.663 8.230 0.076 0.000 0.431 18 G N 3.248 112.085 108.800 0.060 0.000 2.377 18 G HA2 0.367 nan 3.960 nan 0.000 0.299 18 G HA3 0.367 nan 3.960 nan 0.000 0.299 18 G C -1.230 173.710 174.900 0.067 0.000 1.150 18 G CA -0.450 44.706 45.100 0.093 0.000 0.847 18 G HN -0.066 8.174 8.290 0.074 0.095 0.501 19 T N -2.807 111.816 114.554 0.114 0.000 3.132 19 T HA 0.168 nan 4.350 nan 0.000 0.274 19 T C -0.031 174.629 174.700 -0.068 0.000 1.011 19 T CA -1.608 60.535 62.100 0.073 0.000 0.899 19 T CB 0.450 69.419 68.868 0.168 0.000 1.089 19 T HN -0.413 7.953 8.240 0.210 0.000 0.543 20 W N 2.420 123.364 121.300 -0.594 0.000 2.303 20 W HA -0.158 nan 4.660 nan 0.000 0.318 20 W C -0.865 175.413 176.519 -0.402 0.000 1.362 20 W CA -0.529 56.225 57.345 -0.986 0.000 1.234 20 W CB -0.591 28.250 29.460 -1.032 0.000 1.248 20 W HN -0.518 7.585 8.180 -0.127 0.000 0.546 21 K N 0.574 120.664 120.400 -0.517 0.000 3.500 21 K HA -0.467 nan 4.320 nan 0.000 0.313 21 K C -0.931 175.515 176.600 -0.258 0.000 1.338 21 K CA 1.186 57.178 56.287 -0.493 0.000 0.963 21 K CB -1.375 30.648 32.500 -0.795 0.000 1.267 21 K HN 0.161 8.280 8.250 -0.219 0.000 0.448 22 S N 3.149 118.754 115.700 -0.159 0.000 2.414 22 S HA 0.036 nan 4.470 nan 0.000 0.290 22 S C -1.591 172.978 174.600 -0.053 0.000 1.160 22 S CA -0.942 57.203 58.200 -0.093 0.000 1.069 22 S CB 0.212 63.381 63.200 -0.052 0.000 1.012 22 S HN -0.658 7.386 8.310 -0.147 0.177 0.510 23 P HA 0.192 nan 4.420 nan 0.000 0.269 23 P C -1.313 175.977 177.300 -0.016 0.000 1.209 23 P CA -1.131 61.947 63.100 -0.037 0.000 0.776 23 P CB -0.153 31.520 31.700 -0.045 0.000 0.876 24 P HA -0.207 nan 4.420 nan 0.000 0.216 24 P C 1.088 178.386 177.300 -0.004 0.000 1.150 24 P CA 2.596 65.698 63.100 0.004 0.000 0.843 24 P CB 0.079 31.785 31.700 0.009 0.000 0.787 25 G N -6.279 102.515 108.800 -0.009 0.000 3.061 25 G HA2 -0.089 nan 3.960 nan 0.000 0.208 25 G HA3 -0.089 nan 3.960 nan 0.000 0.208 25 G C -0.057 174.832 174.900 -0.018 0.000 1.175 25 G CA 0.212 45.305 45.100 -0.012 0.000 0.812 25 G HN 0.293 8.570 8.290 -0.010 0.007 0.523 26 K N -1.866 118.521 120.400 -0.022 0.000 2.550 26 K HA 0.189 nan 4.320 nan 0.000 0.205 26 K C 0.586 177.168 176.600 -0.030 0.000 1.429 26 K CA 0.550 56.820 56.287 -0.029 0.000 0.997 26 K CB 1.146 33.624 32.500 -0.037 0.000 1.328 26 K HN -0.204 7.847 8.250 -0.019 0.188 0.546 27 V N 1.514 121.413 119.914 -0.024 0.000 2.626 27 V HA -0.313 nan 4.120 nan 0.000 0.252 27 V C 0.978 177.058 176.094 -0.024 0.000 1.067 27 V CA 4.063 66.350 62.300 -0.022 0.000 1.081 27 V CB -0.277 31.546 31.823 -0.000 0.000 0.686 27 V HN 0.203 8.382 8.190 -0.018 0.000 0.468 28 T N 2.572 117.114 114.554 -0.019 0.000 2.708 28 T HA -0.319 nan 4.350 nan 0.000 0.266 28 T C 1.774 176.455 174.700 -0.031 0.000 1.037 28 T CA 5.400 67.487 62.100 -0.021 0.000 1.146 28 T CB -0.704 68.155 68.868 -0.015 0.000 0.865 28 T HN 0.058 8.290 8.240 -0.015 0.000 0.435 29 E N 1.501 121.682 120.200 -0.032 0.000 2.047 29 E HA -0.277 nan 4.350 nan 0.000 0.191 29 E C 1.675 178.243 176.600 -0.053 0.000 0.987 29 E CA 2.876 59.254 56.400 -0.037 0.000 0.799 29 E CB -0.433 29.249 29.700 -0.031 0.000 0.752 29 E HN -0.425 7.918 8.360 -0.028 0.000 0.449 30 A N 0.040 122.824 122.820 -0.060 0.000 1.873 30 A HA -0.312 nan 4.320 nan 0.000 0.218 30 A C 2.445 179.954 177.584 -0.125 0.000 1.193 30 A CA 3.427 55.410 52.037 -0.090 0.000 0.629 30 A CB -0.765 18.184 19.000 -0.085 0.000 0.826 30 A HN -0.068 8.052 8.150 -0.050 0.000 0.447 31 V N -1.127 118.729 119.914 -0.097 0.000 2.332 31 V HA -0.540 nan 4.120 nan 0.000 0.248 31 V C 2.238 178.276 176.094 -0.092 0.000 1.055 31 V CA 4.691 66.932 62.300 -0.098 0.000 1.038 31 V CB -0.962 30.830 31.823 -0.052 0.000 0.651 31 V HN 0.221 8.368 8.190 -0.071 0.000 0.450 32 K N -0.724 119.635 120.400 -0.068 0.000 2.026 32 K HA -0.345 nan 4.320 nan 0.000 0.208 32 K C 2.137 178.698 176.600 -0.066 0.000 1.048 32 K CA 3.703 59.957 56.287 -0.055 0.000 0.929 32 K CB -0.339 32.138 32.500 -0.039 0.000 0.713 32 K HN -0.262 7.875 8.250 -0.060 0.077 0.439 33 V N -0.310 119.558 119.914 -0.077 0.000 2.295 33 V HA -0.403 nan 4.120 nan 0.000 0.246 33 V C 1.930 177.959 176.094 -0.108 0.000 1.049 33 V CA 4.256 66.512 62.300 -0.074 0.000 1.024 33 V CB -0.852 30.931 31.823 -0.067 0.000 0.648 33 V HN 0.277 8.420 8.190 -0.079 0.000 0.447 34 A N -0.606 122.090 122.820 -0.205 0.000 1.883 34 A HA -0.353 nan 4.320 nan 0.000 0.217 34 A C 1.990 179.493 177.584 -0.135 0.000 1.186 34 A CA 3.446 55.268 52.037 -0.358 0.000 0.624 34 A CB -0.837 17.730 19.000 -0.722 0.000 0.822 34 A HN -0.036 7.988 8.150 -0.209 0.000 0.444 35 I N -1.854 118.658 120.570 -0.096 0.000 2.226 35 I HA -0.586 nan 4.170 nan 0.000 0.245 35 I C 2.260 178.349 176.117 -0.047 0.000 1.100 35 I CA 4.204 65.481 61.300 -0.038 0.000 1.374 35 I CB -0.444 37.541 38.000 -0.025 0.000 1.057 35 I HN -0.146 7.994 8.210 -0.117 0.000 0.413 36 D N 0.665 121.035 120.400 -0.050 0.000 2.182 36 D HA -0.231 nan 4.640 nan 0.000 0.201 36 D C 1.863 178.131 176.300 -0.053 0.000 0.986 36 D CA 3.232 57.208 54.000 -0.040 0.000 0.847 36 D CB -0.247 40.536 40.800 -0.030 0.000 0.942 36 D HN -0.164 8.173 8.370 -0.055 0.000 0.467 37 L N -3.872 117.303 121.223 -0.079 0.000 2.554 37 L HA -0.030 nan 4.340 nan 0.000 0.226 37 L C 0.683 177.314 176.870 -0.398 0.000 1.137 37 L CA 0.682 55.441 54.840 -0.134 0.000 0.863 37 L CB 0.606 42.637 42.059 -0.046 0.000 0.985 37 L HN -0.266 7.792 8.230 -0.070 0.130 0.451 38 G N -3.455 105.149 108.800 -0.326 0.000 2.184 38 G HA2 -0.351 nan 3.960 nan 0.000 0.206 38 G HA3 -0.351 nan 3.960 nan 0.000 0.206 38 G C -0.283 174.395 174.900 -0.370 0.000 0.995 38 G CA -0.479 44.404 45.100 -0.361 0.000 0.651 38 G HN -0.623 7.388 8.290 -0.172 0.175 0.511 39 Y N -0.201 119.761 120.300 -0.563 0.000 2.544 39 Y HA -0.215 nan 4.550 nan 0.000 0.330 39 Y C 0.208 176.099 175.900 -0.015 0.000 1.136 39 Y CA 1.304 59.291 58.100 -0.188 0.000 1.417 39 Y CB 0.198 38.597 38.460 -0.102 0.000 1.229 39 Y HN -0.133 8.079 8.280 -0.114 0.000 0.532 40 R N 2.168 122.825 120.500 0.262 0.000 2.543 40 R HA 0.132 nan 4.340 nan 0.000 0.323 40 R C -2.061 174.440 176.300 0.335 0.000 1.002 40 R CA -0.737 55.503 56.100 0.232 0.000 1.106 40 R CB 0.443 30.854 30.300 0.185 0.000 1.280 40 R HN 0.435 8.883 8.270 0.296 0.000 0.549 41 H N -1.021 118.210 119.070 0.268 0.000 2.759 41 H HA 0.634 nan 4.556 nan 0.000 0.354 41 H C -2.520 172.969 175.328 0.269 0.000 1.074 41 H CA -2.022 54.204 56.048 0.297 0.000 1.226 41 H CB 3.122 33.042 29.762 0.263 0.000 1.648 41 H HN -0.503 7.975 8.280 0.419 0.054 0.529 42 I N 4.963 125.704 120.570 0.284 0.000 2.498 42 I HA 0.455 nan 4.170 nan 0.000 0.290 42 I C -2.242 173.982 176.117 0.177 0.000 1.032 42 I CA -2.593 58.778 61.300 0.119 0.000 1.073 42 I CB 2.892 40.951 38.000 0.098 0.000 1.251 42 I HN 0.574 9.051 8.210 0.445 0.000 0.426 43 D N 6.874 127.338 120.400 0.107 0.000 2.280 43 D HA 0.494 nan 4.640 nan 0.000 0.236 43 D C -1.537 174.894 176.300 0.217 0.000 1.082 43 D CA -0.988 53.125 54.000 0.187 0.000 0.834 43 D CB 1.992 42.892 40.800 0.166 0.000 1.100 43 D HN 0.541 8.947 8.370 0.060 0.000 0.486 44 C N 4.196 123.599 119.300 0.173 0.000 3.161 44 C HA 0.974 nan 4.460 nan 0.000 0.330 44 C C -1.993 172.939 174.990 -0.097 0.000 1.396 44 C CA -2.534 56.571 59.018 0.146 0.000 1.536 44 C CB 4.484 32.282 27.740 0.095 0.000 1.978 44 C HN 0.614 8.825 8.230 0.138 0.102 0.454 45 A N -2.063 120.548 122.820 -0.349 0.000 2.594 45 A HA 0.354 nan 4.320 nan 0.000 0.296 45 A C -0.583 176.833 177.584 -0.280 0.000 1.056 45 A CA -0.200 51.540 52.037 -0.494 0.000 0.693 45 A CB 2.441 20.793 19.000 -1.080 0.000 1.278 45 A HN 0.059 8.102 8.150 -0.179 0.000 0.408 46 H N 5.155 124.147 119.070 -0.130 0.000 2.353 46 H HA -0.324 nan 4.556 nan 0.000 0.298 46 H C 1.819 177.073 175.328 -0.124 0.000 1.103 46 H CA 4.123 60.140 56.048 -0.052 0.000 1.293 46 H CB 0.272 30.064 29.762 0.051 0.000 1.372 46 H HN 0.295 8.652 8.280 0.128 0.000 0.501 47 V N -2.170 117.540 119.914 -0.340 0.000 3.078 47 V HA -0.226 nan 4.120 nan 0.000 0.265 47 V C 0.741 176.740 176.094 -0.158 0.000 1.122 47 V CA 1.559 63.537 62.300 -0.536 0.000 1.141 47 V CB -0.853 30.305 31.823 -1.108 0.000 0.735 47 V HN 0.113 8.187 8.190 -0.182 0.007 0.498 48 Y N -3.727 116.533 120.300 -0.067 0.000 2.561 48 Y HA -0.112 nan 4.550 nan 0.000 0.291 48 Y C 0.531 176.438 175.900 0.011 0.000 1.141 48 Y CA -1.606 56.535 58.100 0.068 0.000 1.303 48 Y CB -0.474 38.078 38.460 0.155 0.000 1.015 48 Y HN -0.584 7.377 8.280 -0.249 0.169 0.547 49 Q N -3.746 116.079 119.800 0.042 0.000 2.487 49 Q HA -0.319 nan 4.340 nan 0.000 0.279 49 Q C -0.848 175.175 176.000 0.039 0.000 1.228 49 Q CA 1.332 57.129 55.803 -0.010 0.000 0.873 49 Q CB -1.929 26.808 28.738 -0.003 0.000 1.260 49 Q HN -0.264 7.913 8.270 -0.074 0.048 0.471 50 N N -6.978 111.764 118.700 0.070 0.000 2.073 50 N HA 0.102 nan 4.740 nan 0.000 0.227 50 N C 0.121 175.672 175.510 0.069 0.000 1.367 50 N CA -0.145 52.946 53.050 0.069 0.000 0.775 50 N CB -0.128 38.410 38.487 0.085 0.000 1.234 50 N HN -0.085 8.348 8.380 0.089 0.000 0.512 51 E N 1.656 121.896 120.200 0.067 0.000 2.150 51 E HA -0.387 nan 4.350 nan 0.000 0.193 51 E C 0.905 177.529 176.600 0.041 0.000 0.985 51 E CA 3.564 60.002 56.400 0.062 0.000 0.814 51 E CB -0.894 28.848 29.700 0.070 0.000 0.752 51 E HN 0.158 8.552 8.360 0.057 0.000 0.466 52 N N -0.816 117.906 118.700 0.038 0.000 2.104 52 N HA -0.312 nan 4.740 nan 0.000 0.190 52 N C 2.197 177.716 175.510 0.016 0.000 1.024 52 N CA 3.557 56.621 53.050 0.024 0.000 0.853 52 N CB -0.344 38.157 38.487 0.024 0.000 1.008 52 N HN 0.214 8.613 8.380 0.043 0.008 0.424 53 E N -0.373 119.839 120.200 0.020 0.000 2.152 53 E HA -0.138 nan 4.350 nan 0.000 0.192 53 E C 2.830 179.437 176.600 0.010 0.000 0.983 53 E CA 2.682 59.089 56.400 0.012 0.000 0.818 53 E CB -0.176 29.532 29.700 0.013 0.000 0.758 53 E HN -0.621 7.635 8.360 0.028 0.121 0.467 54 V N 1.078 121.004 119.914 0.021 0.000 2.343 54 V HA -0.346 nan 4.120 nan 0.000 0.247 54 V C 1.879 177.975 176.094 0.002 0.000 1.051 54 V CA 4.663 66.973 62.300 0.017 0.000 1.036 54 V CB -1.072 30.774 31.823 0.038 0.000 0.654 54 V HN 0.470 8.592 8.190 0.033 0.087 0.451 55 G N -0.660 108.140 108.800 0.001 0.000 2.440 55 G HA2 -0.341 nan 3.960 nan 0.000 0.218 55 G HA3 -0.341 nan 3.960 nan 0.000 0.218 55 G C 1.044 175.936 174.900 -0.014 0.000 1.154 55 G CA 2.288 47.380 45.100 -0.013 0.000 0.767 55 G HN 0.359 8.465 8.290 0.009 0.189 0.552 56 L N 1.584 122.802 121.223 -0.009 0.000 1.989 56 L HA -0.265 nan 4.340 nan 0.000 0.211 56 L C 2.382 179.244 176.870 -0.014 0.000 1.071 56 L CA 2.785 57.619 54.840 -0.010 0.000 0.749 56 L CB -1.041 41.014 42.059 -0.007 0.000 0.890 56 L HN 0.245 8.473 8.230 -0.003 0.000 0.431 57 G N -2.327 106.464 108.800 -0.014 0.000 2.418 57 G HA2 -0.318 nan 3.960 nan 0.000 0.217 57 G HA3 -0.318 nan 3.960 nan 0.000 0.217 57 G C 1.667 176.555 174.900 -0.020 0.000 1.158 57 G CA 2.024 47.112 45.100 -0.019 0.000 0.771 57 G HN -0.676 7.607 8.290 -0.012 0.000 0.545 58 L N 1.201 122.412 121.223 -0.020 0.000 2.027 58 L HA -0.449 nan 4.340 nan 0.000 0.206 58 L C 1.772 178.627 176.870 -0.024 0.000 1.074 58 L CA 2.790 57.617 54.840 -0.022 0.000 0.745 58 L CB -0.453 41.589 42.059 -0.029 0.000 0.898 58 L HN -0.220 8.000 8.230 -0.018 0.000 0.433 59 Q N -0.557 119.228 119.800 -0.024 0.000 2.084 59 Q HA -0.453 nan 4.340 nan 0.000 0.202 59 Q C 2.083 178.073 176.000 -0.017 0.000 0.978 59 Q CA 3.679 59.468 55.803 -0.022 0.000 0.844 59 Q CB -0.243 28.482 28.738 -0.021 0.000 0.898 59 Q HN 0.342 8.598 8.270 -0.023 0.000 0.426 60 E N -0.217 119.974 120.200 -0.016 0.000 2.058 60 E HA -0.377 nan 4.350 nan 0.000 0.194 60 E C 2.511 179.104 176.600 -0.013 0.000 0.997 60 E CA 3.244 59.636 56.400 -0.013 0.000 0.801 60 E CB -0.144 29.547 29.700 -0.014 0.000 0.746 60 E HN -0.247 8.096 8.360 -0.016 0.007 0.450 61 K N -0.714 119.678 120.400 -0.014 0.000 2.148 61 K HA -0.207 nan 4.320 nan 0.000 0.204 61 K C 2.524 179.119 176.600 -0.009 0.000 1.050 61 K CA 2.323 58.603 56.287 -0.012 0.000 0.942 61 K CB -0.305 32.187 32.500 -0.013 0.000 0.724 61 K HN -0.455 7.786 8.250 -0.016 0.000 0.446 62 L N -1.752 119.464 121.223 -0.011 0.000 2.131 62 L HA -0.274 nan 4.340 nan 0.000 0.206 62 L C 3.023 179.888 176.870 -0.007 0.000 1.087 62 L CA 2.861 57.695 54.840 -0.009 0.000 0.767 62 L CB -0.017 42.032 42.059 -0.017 0.000 0.917 62 L HN 0.124 8.267 8.230 -0.015 0.079 0.441 63 Q N -0.528 119.266 119.800 -0.009 0.000 2.137 63 Q HA -0.175 nan 4.340 nan 0.000 0.198 63 Q C 2.013 178.010 176.000 -0.005 0.000 0.960 63 Q CA 2.509 58.308 55.803 -0.007 0.000 0.847 63 Q CB 0.151 28.884 28.738 -0.008 0.000 0.915 63 Q HN 0.470 8.733 8.270 -0.011 0.000 0.448 64 G N -2.414 106.382 108.800 -0.006 0.000 3.061 64 G HA2 -0.112 nan 3.960 nan 0.000 0.208 64 G HA3 -0.112 nan 3.960 nan 0.000 0.208 64 G C -0.944 173.955 174.900 -0.003 0.000 1.175 64 G CA -0.148 44.949 45.100 -0.005 0.000 0.812 64 G HN -0.224 8.062 8.290 -0.007 0.000 0.523 65 Q N -2.679 117.120 119.800 -0.002 0.000 2.436 65 Q HA -0.507 nan 4.340 nan 0.000 0.264 65 Q C 0.465 176.466 176.000 0.002 0.000 1.093 65 Q CA 0.760 56.564 55.803 0.001 0.000 0.994 65 Q CB -1.527 27.212 28.738 0.001 0.000 1.434 65 Q HN -0.402 7.660 8.270 -0.002 0.207 0.520 66 V N -5.562 114.353 119.914 0.000 0.000 2.719 66 V HA -0.136 nan 4.120 nan 0.000 0.252 66 V C -0.720 175.377 176.094 0.005 0.000 1.065 66 V CA 1.987 64.287 62.300 0.001 0.000 1.086 66 V CB 0.376 32.197 31.823 -0.003 0.000 0.700 66 V HN -0.161 7.989 8.190 -0.001 0.039 0.467 67 V N -8.833 111.085 119.914 0.007 0.000 3.087 67 V HA 0.472 nan 4.120 nan 0.000 0.306 67 V C -1.520 174.582 176.094 0.014 0.000 1.187 67 V CA -2.802 59.507 62.300 0.014 0.000 0.999 67 V CB 2.732 34.565 31.823 0.018 0.000 1.049 67 V HN -0.811 7.349 8.190 0.004 0.032 0.431 68 K N 1.058 121.471 120.400 0.022 0.000 2.138 68 K HA 0.458 nan 4.320 nan 0.000 0.263 68 K C 0.921 177.541 176.600 0.033 0.000 0.965 68 K CA -2.079 54.223 56.287 0.024 0.000 0.868 68 K CB 1.904 34.420 32.500 0.026 0.000 1.083 68 K HN -0.134 8.362 8.250 0.027 -0.230 0.443 69 R N 5.380 125.900 120.500 0.035 0.000 2.133 69 R HA -0.377 nan 4.340 nan 0.000 0.247 69 R C 2.095 178.449 176.300 0.090 0.000 1.151 69 R CA 3.176 59.300 56.100 0.040 0.000 0.971 69 R CB -0.733 29.600 30.300 0.055 0.000 0.866 69 R HN 0.737 9.025 8.270 0.030 0.000 0.447 70 E N -1.941 118.318 120.200 0.098 0.000 2.265 70 E HA -0.218 nan 4.350 nan 0.000 0.196 70 E C 1.045 177.697 176.600 0.087 0.000 0.996 70 E CA 2.623 59.081 56.400 0.098 0.000 0.832 70 E CB -0.710 29.023 29.700 0.054 0.000 0.756 70 E HN 0.375 8.762 8.360 0.077 0.019 0.491 71 D N -3.171 117.273 120.400 0.074 0.000 2.355 71 D HA -0.008 nan 4.640 nan 0.000 0.218 71 D C -0.224 176.142 176.300 0.109 0.000 1.004 71 D CA 0.909 54.956 54.000 0.078 0.000 0.880 71 D CB 0.448 41.283 40.800 0.059 0.000 0.911 71 D HN -0.011 8.227 8.370 0.063 0.169 0.528 72 L N -0.881 120.405 121.223 0.105 0.000 2.334 72 L HA 0.294 nan 4.340 nan 0.000 0.275 72 L C -1.438 175.530 176.870 0.162 0.000 1.036 72 L CA -0.634 54.278 54.840 0.121 0.000 0.807 72 L CB 2.411 44.499 42.059 0.048 0.000 1.231 72 L HN -0.500 7.602 8.230 0.087 0.181 0.438 73 F N 6.447 126.448 119.950 0.085 0.000 2.532 73 F HA 0.297 nan 4.527 nan 0.000 0.365 73 F C -2.232 173.646 175.800 0.130 0.000 1.112 73 F CA -1.521 56.520 58.000 0.069 0.000 1.082 73 F CB 2.332 41.336 39.000 0.007 0.000 1.319 73 F HN 0.847 9.344 8.300 0.329 0.000 0.457 74 I N 7.505 128.028 120.570 -0.079 0.000 2.354 74 I HA 0.576 nan 4.170 nan 0.000 0.292 74 I C -1.753 174.329 176.117 -0.057 0.000 0.989 74 I CA -2.024 59.277 61.300 0.003 0.000 1.188 74 I CB 0.737 38.685 38.000 -0.087 0.000 1.342 74 I HN 0.281 8.652 8.210 -0.278 -0.328 0.457 75 V N 7.393 127.381 119.914 0.123 0.000 2.555 75 V HA 0.709 nan 4.120 nan 0.000 0.302 75 V C -1.639 174.522 176.094 0.112 0.000 1.038 75 V CA -1.898 60.480 62.300 0.130 0.000 0.887 75 V CB 1.877 33.870 31.823 0.282 0.000 0.991 75 V HN 0.480 8.794 8.190 0.207 0.000 0.434 76 S N 4.127 119.908 115.700 0.135 0.000 2.806 76 S HA 0.529 nan 4.470 nan 0.000 0.306 76 S C -2.306 172.384 174.600 0.150 0.000 1.167 76 S CA -2.499 55.785 58.200 0.141 0.000 0.847 76 S CB 1.771 65.072 63.200 0.168 0.000 1.216 76 S HN 0.392 8.807 8.310 0.175 0.000 0.532 77 K N -0.256 120.164 120.400 0.034 0.000 2.498 77 K HA 0.566 nan 4.320 nan 0.000 0.254 77 K C -1.855 174.668 176.600 -0.129 0.000 0.933 77 K CA -1.357 54.800 56.287 -0.217 0.000 0.806 77 K CB 3.716 36.010 32.500 -0.345 0.000 1.301 77 K HN 0.201 8.504 8.250 0.087 0.000 0.432 78 L N 2.411 123.369 121.223 -0.441 0.000 2.361 78 L HA 0.087 nan 4.340 nan 0.000 0.278 78 L C -1.259 175.718 176.870 0.178 0.000 1.113 78 L CA -0.521 54.222 54.840 -0.161 0.000 0.849 78 L CB 1.272 43.113 42.059 -0.364 0.000 1.155 78 L HN 0.555 8.347 8.230 -0.731 0.000 0.452 79 W N 5.181 126.525 121.300 0.073 0.000 2.215 79 W HA 0.058 nan 4.660 nan 0.000 0.342 79 W C 1.021 177.523 176.519 -0.028 0.000 1.237 79 W CA -0.291 57.079 57.345 0.041 0.000 1.283 79 W CB 2.027 31.517 29.460 0.049 0.000 1.131 79 W HN 0.017 8.418 8.180 0.369 0.000 0.606 80 C N 3.516 121.863 119.300 -1.589 0.000 2.403 80 C HA -0.386 nan 4.460 nan 0.000 0.279 80 C C 2.338 176.723 174.990 -1.009 0.000 1.269 80 C CA 3.249 61.223 59.018 -1.739 0.000 1.774 80 C CB -0.835 25.111 27.740 -2.990 0.000 1.993 80 C HN 0.745 7.166 8.230 -3.015 0.000 0.496 81 T N -6.056 108.173 114.554 -0.542 0.000 3.160 81 T HA -0.117 nan 4.350 nan 0.000 0.257 81 T C 0.306 175.020 174.700 0.023 0.000 1.147 81 T CA 1.435 63.490 62.100 -0.075 0.000 1.064 81 T CB -1.151 67.818 68.868 0.167 0.000 0.949 81 T HN 0.202 8.089 8.240 -0.572 0.011 0.526 82 D N 0.766 121.194 120.400 0.047 0.000 2.593 82 D HA 0.284 nan 4.640 nan 0.000 0.241 82 D C -0.281 176.115 176.300 0.159 0.000 1.257 82 D CA 0.087 54.156 54.000 0.114 0.000 0.828 82 D CB 0.337 41.215 40.800 0.130 0.000 1.049 82 D HN -0.169 7.997 8.370 -0.013 0.197 0.490 83 H N -1.144 117.903 119.070 -0.038 0.000 2.482 83 H HA -0.071 nan 4.556 nan 0.000 0.286 83 H C 0.183 175.524 175.328 0.023 0.000 1.017 83 H CA 1.635 57.677 56.048 -0.010 0.000 1.322 83 H CB 1.134 30.881 29.762 -0.024 0.000 1.426 83 H HN -0.841 7.462 8.280 0.146 0.065 0.546 84 E N -0.491 119.790 120.200 0.135 0.000 2.465 84 E HA -0.189 nan 4.350 nan 0.000 0.260 84 E C 0.727 177.364 176.600 0.062 0.000 0.980 84 E CA 1.073 57.525 56.400 0.086 0.000 0.927 84 E CB 0.113 29.852 29.700 0.065 0.000 0.934 84 E HN -0.061 8.375 8.360 0.126 0.000 0.459 85 K N 6.611 127.040 120.400 0.048 0.000 2.127 85 K HA -0.427 nan 4.320 nan 0.000 0.208 85 K C 1.418 178.033 176.600 0.025 0.000 1.047 85 K CA 4.022 60.328 56.287 0.032 0.000 0.927 85 K CB -0.077 32.439 32.500 0.027 0.000 0.716 85 K HN 0.663 8.943 8.250 0.051 0.000 0.450 86 N N -3.530 115.186 118.700 0.027 0.000 2.457 86 N HA -0.171 nan 4.740 nan 0.000 0.180 86 N C 1.005 176.530 175.510 0.024 0.000 1.050 86 N CA 2.243 55.305 53.050 0.021 0.000 0.906 86 N CB -1.134 37.365 38.487 0.020 0.000 0.968 86 N HN 0.119 8.479 8.380 0.032 0.039 0.445 87 L N -1.802 119.442 121.223 0.035 0.000 2.509 87 L HA 0.107 nan 4.340 nan 0.000 0.222 87 L C 1.089 177.984 176.870 0.041 0.000 1.123 87 L CA 0.994 55.857 54.840 0.039 0.000 0.856 87 L CB 0.021 42.112 42.059 0.054 0.000 0.985 87 L HN 0.064 8.160 8.230 0.040 0.158 0.456 88 V N 0.259 120.197 119.914 0.040 0.000 2.358 88 V HA -0.463 nan 4.120 nan 0.000 0.246 88 V C 1.870 177.996 176.094 0.054 0.000 1.047 88 V CA 4.995 67.330 62.300 0.057 0.000 1.035 88 V CB -0.569 31.273 31.823 0.033 0.000 0.658 88 V HN -0.590 7.574 8.190 0.033 0.046 0.452 89 K N 0.063 120.471 120.400 0.014 0.000 2.057 89 K HA -0.351 nan 4.320 nan 0.000 0.207 89 K C 2.072 178.655 176.600 -0.029 0.000 1.049 89 K CA 3.355 59.632 56.287 -0.017 0.000 0.931 89 K CB -0.632 31.854 32.500 -0.023 0.000 0.714 89 K HN 0.020 8.277 8.250 0.011 0.000 0.440 90 G N -2.217 106.576 108.800 -0.013 0.000 2.446 90 G HA2 -0.303 nan 3.960 nan 0.000 0.217 90 G HA3 -0.303 nan 3.960 nan 0.000 0.217 90 G C 0.692 175.570 174.900 -0.037 0.000 1.168 90 G CA 1.969 47.056 45.100 -0.021 0.000 0.771 90 G HN 0.155 8.444 8.290 -0.001 0.000 0.551 91 A N 0.512 123.325 122.820 -0.012 0.000 1.930 91 A HA -0.155 nan 4.320 nan 0.000 0.217 91 A C 1.523 179.091 177.584 -0.026 0.000 1.175 91 A CA 3.014 55.033 52.037 -0.029 0.000 0.627 91 A CB -0.663 18.368 19.000 0.051 0.000 0.815 91 A HN -0.342 7.818 8.150 0.017 0.000 0.443 92 C N -0.668 118.606 119.300 -0.044 0.000 2.446 92 C HA -0.364 nan 4.460 nan 0.000 0.277 92 C C 2.003 176.851 174.990 -0.236 0.000 1.275 92 C CA 3.307 62.139 59.018 -0.311 0.000 1.727 92 C CB -1.718 25.755 27.740 -0.444 0.000 2.010 92 C HN 0.083 8.318 8.230 0.009 0.000 0.486 93 Q N -0.707 119.007 119.800 -0.144 0.000 2.084 93 Q HA -0.438 nan 4.340 nan 0.000 0.202 93 Q C 2.548 178.496 176.000 -0.087 0.000 0.978 93 Q CA 3.690 59.428 55.803 -0.108 0.000 0.844 93 Q CB -0.201 28.493 28.738 -0.073 0.000 0.898 93 Q HN 0.330 8.531 8.270 -0.114 0.000 0.426 94 T N 2.906 117.411 114.554 -0.081 0.000 2.635 94 T HA -0.417 nan 4.350 nan 0.000 0.267 94 T C 2.113 176.788 174.700 -0.043 0.000 1.040 94 T CA 5.163 67.225 62.100 -0.062 0.000 1.156 94 T CB -0.698 68.106 68.868 -0.106 0.000 0.863 94 T HN 0.283 8.474 8.240 -0.082 0.000 0.430 95 T N 5.250 119.766 114.554 -0.062 0.000 2.720 95 T HA -0.279 nan 4.350 nan 0.000 0.268 95 T C 1.956 176.617 174.700 -0.065 0.000 1.037 95 T CA 5.141 67.227 62.100 -0.023 0.000 1.144 95 T CB -0.664 68.193 68.868 -0.017 0.000 0.864 95 T HN -0.427 7.752 8.240 -0.100 0.000 0.444 96 L N 0.561 121.714 121.223 -0.116 0.000 2.017 96 L HA -0.421 nan 4.340 nan 0.000 0.208 96 L C 1.712 178.534 176.870 -0.080 0.000 1.073 96 L CA 3.458 58.226 54.840 -0.120 0.000 0.745 96 L CB -0.524 41.453 42.059 -0.137 0.000 0.894 96 L HN -0.002 8.067 8.230 -0.141 0.076 0.432 97 R N -0.629 119.836 120.500 -0.060 0.000 2.080 97 R HA -0.453 nan 4.340 nan 0.000 0.236 97 R C 2.371 178.658 176.300 -0.023 0.000 1.137 97 R CA 3.711 59.788 56.100 -0.037 0.000 0.943 97 R CB -0.255 30.029 30.300 -0.027 0.000 0.846 97 R HN -0.040 8.191 8.270 -0.066 0.000 0.431 98 D N -0.646 119.750 120.400 -0.007 0.000 2.149 98 D HA -0.268 nan 4.640 nan 0.000 0.198 98 D C 2.168 178.466 176.300 -0.002 0.000 0.990 98 D CA 3.268 57.275 54.000 0.011 0.000 0.839 98 D CB -0.181 40.646 40.800 0.046 0.000 0.948 98 D HN 0.129 8.495 8.370 -0.006 0.000 0.460 99 L N -2.989 118.222 121.223 -0.020 0.000 2.395 99 L HA -0.191 nan 4.340 nan 0.000 0.218 99 L C -0.523 176.316 176.870 -0.051 0.000 1.130 99 L CA 0.151 54.970 54.840 -0.035 0.000 0.826 99 L CB -0.109 41.916 42.059 -0.057 0.000 0.941 99 L HN -0.165 8.049 8.230 -0.026 0.000 0.451 100 K N -6.079 114.289 120.400 -0.052 0.000 3.161 100 K HA -0.367 nan 4.320 nan 0.000 0.270 100 K C -1.003 175.551 176.600 -0.077 0.000 1.115 100 K CA 0.664 56.919 56.287 -0.052 0.000 0.789 100 K CB -2.181 30.297 32.500 -0.038 0.000 1.256 100 K HN -0.120 7.933 8.250 -0.048 0.169 0.492 101 L N -1.542 119.618 121.223 -0.106 0.000 2.301 101 L HA 0.200 nan 4.340 nan 0.000 0.264 101 L C -0.575 176.212 176.870 -0.138 0.000 1.016 101 L CA -1.664 53.079 54.840 -0.162 0.000 0.821 101 L CB 1.770 43.682 42.059 -0.244 0.000 1.346 101 L HN -0.107 8.064 8.230 -0.099 0.000 0.429 102 D N 0.361 120.684 120.400 -0.128 0.000 2.327 102 D HA 0.010 nan 4.640 nan 0.000 0.205 102 D C -1.612 174.706 176.300 0.031 0.000 0.989 102 D CA 2.078 56.068 54.000 -0.017 0.000 0.873 102 D CB 0.926 41.775 40.800 0.081 0.000 0.955 102 D HN 0.396 8.663 8.370 -0.171 0.000 0.515 103 Y N -8.652 111.576 120.300 -0.119 0.000 2.638 103 Y HA 0.489 nan 4.550 nan 0.000 0.335 103 Y C -2.517 173.282 175.900 -0.168 0.000 1.155 103 Y CA -3.224 54.786 58.100 -0.151 0.000 1.046 103 Y CB 2.020 40.394 38.460 -0.142 0.000 1.303 103 Y HN -1.072 6.950 8.280 -0.430 0.000 0.460 104 L N -1.139 120.013 121.223 -0.118 0.000 2.334 104 L HA 0.484 nan 4.340 nan 0.000 0.272 104 L C 0.241 177.057 176.870 -0.090 0.000 1.020 104 L CA -1.723 52.994 54.840 -0.206 0.000 0.812 104 L CB 1.833 43.778 42.059 -0.190 0.000 1.264 104 L HN 0.466 8.579 8.230 -0.022 0.103 0.439 105 D N 2.122 122.357 120.400 -0.274 0.000 2.271 105 D HA 0.048 nan 4.640 nan 0.000 0.206 105 D C -0.133 175.925 176.300 -0.404 0.000 0.967 105 D CA 2.996 56.730 54.000 -0.443 0.000 0.867 105 D CB 1.513 41.648 40.800 -1.109 0.000 0.960 105 D HN 0.202 8.367 8.370 -0.342 0.000 0.509 106 L N -3.342 117.723 121.223 -0.264 0.000 2.526 106 L HA 0.313 nan 4.340 nan 0.000 0.263 106 L C -3.029 173.892 176.870 0.084 0.000 0.943 106 L CA 0.241 55.056 54.840 -0.042 0.000 0.859 106 L CB 3.959 46.070 42.059 0.086 0.000 1.313 106 L HN -0.814 7.266 8.230 -0.250 0.000 0.406 107 Y N 6.243 126.500 120.300 -0.071 0.000 2.350 107 Y HA 0.638 nan 4.550 nan 0.000 0.338 107 Y C -2.382 173.489 175.900 -0.047 0.000 0.961 107 Y CA -2.645 55.413 58.100 -0.069 0.000 1.100 107 Y CB 3.069 41.470 38.460 -0.098 0.000 1.179 107 Y HN -0.038 8.320 8.280 0.129 0.000 0.454 108 L N 5.399 126.504 121.223 -0.196 0.000 2.325 108 L HA 0.555 nan 4.340 nan 0.000 0.278 108 L C -0.848 175.823 176.870 -0.333 0.000 1.023 108 L CA -1.750 52.964 54.840 -0.212 0.000 0.811 108 L CB 2.822 44.791 42.059 -0.150 0.000 1.249 108 L HN 0.753 8.865 8.230 -0.197 0.000 0.431 109 I N 1.171 121.616 120.570 -0.209 0.000 2.452 109 I HA -0.296 nan 4.170 nan 0.000 0.287 109 I C -0.197 175.922 176.117 0.004 0.000 1.079 109 I CA 0.929 62.155 61.300 -0.123 0.000 1.387 109 I CB -0.409 37.569 38.000 -0.035 0.000 1.404 109 I HN 0.172 8.291 8.210 -0.152 0.000 0.522 110 H N 7.798 126.857 119.070 -0.017 0.000 2.357 110 H HA -0.323 nan 4.556 nan 0.000 0.301 110 H C -1.330 173.897 175.328 -0.168 0.000 1.082 110 H CA 2.945 58.984 56.048 -0.015 0.000 1.342 110 H CB 1.161 31.060 29.762 0.230 0.000 1.389 110 H HN 0.011 8.382 8.280 0.152 0.000 0.511 111 W N -7.604 113.753 121.300 0.094 0.000 3.127 111 W HA 0.244 nan 4.660 nan 0.000 0.330 111 W C -2.668 173.765 176.519 -0.144 0.000 1.187 111 W CA -2.897 54.385 57.345 -0.105 0.000 1.198 111 W CB 2.349 31.583 29.460 -0.377 0.000 1.408 111 W HN -0.612 7.740 8.180 0.287 0.000 0.529 112 P HA -0.125 nan 4.420 nan 0.000 0.222 112 P C -1.069 176.121 177.300 -0.184 0.000 1.147 112 P CA 0.902 63.611 63.100 -0.652 0.000 0.790 112 P CB 0.366 31.268 31.700 -1.329 0.000 0.780 113 T N -5.328 109.012 114.554 -0.357 0.000 2.769 113 T HA 0.020 nan 4.350 nan 0.000 0.293 113 T C -0.043 174.206 174.700 -0.752 0.000 0.931 113 T CA -1.021 60.698 62.100 -0.634 0.000 1.139 113 T CB -0.446 68.088 68.868 -0.556 0.000 0.881 113 T HN -0.644 7.369 8.240 -0.289 0.053 0.532 114 G N 4.139 112.695 108.800 -0.406 0.000 2.338 114 G HA2 0.315 nan 3.960 nan 0.000 0.298 114 G HA3 0.315 nan 3.960 nan 0.000 0.298 114 G C -2.058 172.857 174.900 0.024 0.000 1.140 114 G CA -0.937 43.852 45.100 -0.520 0.000 0.860 114 G HN 0.099 8.342 8.290 -0.078 0.000 0.470 115 F N 3.331 123.112 119.950 -0.282 0.000 2.483 115 F HA 0.509 nan 4.527 nan 0.000 0.329 115 F C -0.641 175.101 175.800 -0.097 0.000 1.064 115 F CA -3.703 54.201 58.000 -0.160 0.000 0.986 115 F CB 3.071 41.937 39.000 -0.223 0.000 1.218 115 F HN 0.257 8.183 8.300 -0.429 0.116 0.484 116 K N 1.872 122.367 120.400 0.158 0.000 2.472 116 K HA -0.081 nan 4.320 nan 0.000 0.280 116 K C -1.784 174.875 176.600 0.099 0.000 1.028 116 K CA -1.234 55.106 56.287 0.088 0.000 1.045 116 K CB 0.250 32.780 32.500 0.050 0.000 0.902 116 K HN 0.019 8.355 8.250 0.144 0.000 0.478 117 P HA -0.023 nan 4.420 nan 0.000 0.269 117 P C -1.558 175.795 177.300 0.088 0.000 1.209 117 P CA -0.008 63.143 63.100 0.086 0.000 0.776 117 P CB 0.713 32.455 31.700 0.069 0.000 0.876 118 G N 0.471 109.334 108.800 0.104 0.000 2.337 118 G HA2 -0.168 nan 3.960 nan 0.000 0.298 118 G HA3 -0.168 nan 3.960 nan 0.000 0.298 118 G C -0.668 174.306 174.900 0.124 0.000 1.335 118 G CA 0.075 45.234 45.100 0.099 0.000 0.875 118 G HN -0.452 7.910 8.290 0.119 0.000 0.579 119 K N -1.106 119.361 120.400 0.113 0.000 2.167 119 K HA -0.067 nan 4.320 nan 0.000 0.203 119 K C 0.088 176.775 176.600 0.146 0.000 1.052 119 K CA 0.589 56.951 56.287 0.125 0.000 0.956 119 K CB -0.071 32.488 32.500 0.099 0.000 0.735 119 K HN -0.017 8.290 8.250 0.095 0.000 0.451 120 D N 0.805 121.290 120.400 0.142 0.000 2.434 120 D HA 0.031 nan 4.640 nan 0.000 0.252 120 D C -0.434 176.010 176.300 0.240 0.000 1.185 120 D CA -1.642 52.459 54.000 0.168 0.000 0.886 120 D CB 0.875 41.762 40.800 0.144 0.000 1.148 120 D HN -0.357 8.087 8.370 0.123 0.000 0.483 121 P HA -0.106 nan 4.420 nan 0.000 0.217 121 P C -1.029 176.543 177.300 0.453 0.000 1.150 121 P CA 1.214 64.534 63.100 0.366 0.000 0.832 121 P CB 0.780 32.572 31.700 0.154 0.000 0.787 122 F N -1.476 118.681 119.950 0.345 0.000 2.564 122 F HA 0.369 nan 4.527 nan 0.000 0.368 122 F C -2.591 173.216 175.800 0.011 0.000 1.127 122 F CA -3.103 55.005 58.000 0.180 0.000 1.170 122 F CB 1.288 40.358 39.000 0.118 0.000 1.397 122 F HN -0.687 8.123 8.300 0.551 -0.180 0.493 123 P HA 0.116 nan 4.420 nan 0.000 0.275 123 P C -1.794 175.485 177.300 -0.036 0.000 1.276 123 P CA -0.083 63.046 63.100 0.048 0.000 0.782 123 P CB 0.263 31.995 31.700 0.053 0.000 0.851 124 L N 4.121 125.337 121.223 -0.012 0.000 2.334 124 L HA 0.508 nan 4.340 nan 0.000 0.275 124 L C -0.189 176.657 176.870 -0.039 0.000 1.036 124 L CA -1.612 53.200 54.840 -0.046 0.000 0.807 124 L CB 1.805 43.844 42.059 -0.032 0.000 1.231 124 L HN -0.011 8.230 8.230 0.019 0.000 0.438 125 D N 3.175 123.543 120.400 -0.054 0.000 2.466 125 D HA 0.160 nan 4.640 nan 0.000 0.262 125 D C 1.691 177.970 176.300 -0.035 0.000 1.177 125 D CA -1.451 52.523 54.000 -0.043 0.000 1.035 125 D CB 0.560 41.329 40.800 -0.052 0.000 1.105 125 D HN 0.362 8.688 8.370 -0.074 0.000 0.551 126 G N -2.301 106.482 108.800 -0.029 0.000 2.450 126 G HA2 -0.292 nan 3.960 nan 0.000 0.220 126 G HA3 -0.292 nan 3.960 nan 0.000 0.220 126 G C -0.101 174.782 174.900 -0.028 0.000 1.130 126 G CA 1.737 46.822 45.100 -0.024 0.000 0.760 126 G HN 0.397 8.670 8.290 -0.027 0.000 0.557 127 D N 0.224 120.603 120.400 -0.035 0.000 2.347 127 D HA -0.062 nan 4.640 nan 0.000 0.215 127 D C 0.922 177.196 176.300 -0.044 0.000 0.976 127 D CA 0.203 54.180 54.000 -0.037 0.000 0.884 127 D CB -0.213 40.563 40.800 -0.041 0.000 0.915 127 D HN -0.315 8.096 8.370 -0.038 -0.064 0.526 128 G N -1.443 107.328 108.800 -0.049 0.000 2.175 128 G HA2 -0.361 nan 3.960 nan 0.000 0.244 128 G HA3 -0.361 nan 3.960 nan 0.000 0.244 128 G C -0.377 174.476 174.900 -0.079 0.000 0.982 128 G CA -0.075 44.991 45.100 -0.057 0.000 0.641 128 G HN 0.050 8.231 8.290 -0.047 0.081 0.527 129 N N -0.530 118.118 118.700 -0.088 0.000 2.463 129 N HA 0.279 nan 4.740 nan 0.000 0.270 129 N C -1.009 174.415 175.510 -0.143 0.000 1.205 129 N CA -0.530 52.450 53.050 -0.116 0.000 0.974 129 N CB 1.651 40.073 38.487 -0.110 0.000 1.197 129 N HN -0.541 7.886 8.380 -0.077 -0.093 0.504 130 V N -1.038 118.751 119.914 -0.209 0.000 2.649 130 V HA 0.318 nan 4.120 nan 0.000 0.292 130 V C 0.512 176.452 176.094 -0.257 0.000 1.055 130 V CA 0.210 62.321 62.300 -0.316 0.000 1.023 130 V CB 0.215 31.640 31.823 -0.664 0.000 0.992 130 V HN -0.420 7.646 8.190 -0.207 0.000 0.480 131 V N 6.460 126.245 119.914 -0.215 0.000 2.455 131 V HA 0.255 nan 4.120 nan 0.000 0.273 131 V C -1.645 174.386 176.094 -0.104 0.000 1.045 131 V CA -2.193 60.027 62.300 -0.133 0.000 0.976 131 V CB 0.385 32.165 31.823 -0.072 0.000 0.993 131 V HN 0.690 8.747 8.190 -0.222 0.000 0.475 132 P HA 0.336 nan 4.420 nan 0.000 0.277 132 P C -2.009 175.283 177.300 -0.013 0.000 1.240 132 P CA -0.910 62.129 63.100 -0.102 0.000 0.798 132 P CB 0.836 32.294 31.700 -0.404 0.000 0.979 133 D N 1.240 121.671 120.400 0.053 0.000 2.469 133 D HA 0.095 nan 4.640 nan 0.000 0.278 133 D C -0.060 176.257 176.300 0.028 0.000 1.231 133 D CA -1.168 52.858 54.000 0.044 0.000 1.075 133 D CB 0.790 41.628 40.800 0.064 0.000 1.121 133 D HN -0.147 8.291 8.370 0.114 0.000 0.571 134 E N -1.409 118.810 120.200 0.032 0.000 2.698 134 E HA 0.233 nan 4.350 nan 0.000 0.242 134 E C -1.544 175.080 176.600 0.040 0.000 1.243 134 E CA -1.123 55.291 56.400 0.024 0.000 1.483 134 E CB -0.594 29.114 29.700 0.015 0.000 1.495 134 E HN -0.149 8.387 8.360 0.037 -0.153 0.440 135 S N -1.041 114.698 115.700 0.065 0.000 2.588 135 S HA 0.255 nan 4.470 nan 0.000 0.275 135 S C -1.115 173.531 174.600 0.077 0.000 1.130 135 S CA -1.507 56.737 58.200 0.074 0.000 0.855 135 S CB 2.738 66.005 63.200 0.111 0.000 1.116 135 S HN -0.469 7.999 8.310 0.080 -0.110 0.472 136 D N 3.227 123.639 120.400 0.022 0.000 2.256 136 D HA 0.341 nan 4.640 nan 0.000 0.246 136 D C 0.856 177.116 176.300 -0.066 0.000 1.042 136 D CA -0.660 53.286 54.000 -0.090 0.000 0.841 136 D CB 2.634 43.328 40.800 -0.178 0.000 1.223 136 D HN -0.084 8.566 8.370 0.020 -0.268 0.470 137 F N 1.152 121.170 119.950 0.113 0.000 2.494 137 F HA -0.197 nan 4.527 nan 0.000 0.298 137 F C 0.871 176.777 175.800 0.177 0.000 1.106 137 F CA 1.836 59.923 58.000 0.144 0.000 1.452 137 F CB -0.842 38.280 39.000 0.204 0.000 1.085 137 F HN 0.220 8.427 8.300 -0.155 0.000 0.569 138 V N 1.008 120.838 119.914 -0.141 0.000 2.515 138 V HA -0.376 nan 4.120 nan 0.000 0.250 138 V C 1.795 177.972 176.094 0.138 0.000 1.058 138 V CA 3.493 65.823 62.300 0.050 0.000 1.064 138 V CB -0.879 30.842 31.823 -0.169 0.000 0.675 138 V HN 0.009 7.786 8.190 -0.627 0.037 0.461 139 E N -1.481 118.757 120.200 0.063 0.000 2.072 139 E HA -0.342 nan 4.350 nan 0.000 0.190 139 E C 2.396 179.051 176.600 0.092 0.000 0.982 139 E CA 3.049 59.490 56.400 0.067 0.000 0.803 139 E CB -0.375 29.346 29.700 0.036 0.000 0.755 139 E HN -0.184 8.157 8.360 -0.000 0.019 0.453 140 T N 2.608 117.227 114.554 0.109 0.000 2.720 140 T HA -0.262 nan 4.350 nan 0.000 0.268 140 T C 1.207 175.961 174.700 0.090 0.000 1.037 140 T CA 4.779 66.916 62.100 0.061 0.000 1.144 140 T CB -0.760 68.091 68.868 -0.028 0.000 0.864 140 T HN -0.549 7.762 8.240 0.118 0.000 0.444 141 W N 1.524 122.852 121.300 0.047 0.000 2.338 141 W HA -0.508 nan 4.660 nan 0.000 0.304 141 W C 1.143 177.696 176.519 0.056 0.000 1.212 141 W CA 3.289 60.667 57.345 0.056 0.000 1.264 141 W CB 0.207 29.727 29.460 0.101 0.000 1.142 141 W HN 0.346 8.577 8.180 0.411 0.195 0.512 142 E N -2.938 117.321 120.200 0.099 0.000 2.118 142 E HA -0.442 nan 4.350 nan 0.000 0.195 142 E C 2.147 178.709 176.600 -0.063 0.000 0.992 142 E CA 2.902 59.312 56.400 0.015 0.000 0.804 142 E CB -0.449 29.287 29.700 0.060 0.000 0.741 142 E HN -0.343 8.149 8.360 0.220 0.000 0.458 143 A N -0.866 121.919 122.820 -0.058 0.000 1.970 143 A HA -0.109 nan 4.320 nan 0.000 0.216 143 A C 2.238 179.754 177.584 -0.114 0.000 1.170 143 A CA 2.669 54.671 52.037 -0.059 0.000 0.645 143 A CB -0.604 18.380 19.000 -0.026 0.000 0.816 143 A HN -0.507 7.531 8.150 -0.026 0.097 0.447 144 M N -1.874 117.592 119.600 -0.223 0.000 2.149 144 M HA -0.409 nan 4.480 nan 0.000 0.261 144 M C 2.486 178.584 176.300 -0.337 0.000 1.064 144 M CA 2.224 57.331 55.300 -0.321 0.000 1.102 144 M CB -1.188 31.020 32.600 -0.652 0.000 1.369 144 M HN 0.012 8.093 8.290 -0.230 0.071 0.408 145 E N -1.402 118.592 120.200 -0.343 0.000 2.110 145 E HA -0.365 nan 4.350 nan 0.000 0.193 145 E C 2.237 178.856 176.600 0.033 0.000 0.988 145 E CA 3.339 59.702 56.400 -0.063 0.000 0.804 145 E CB -0.454 29.259 29.700 0.022 0.000 0.745 145 E HN -0.169 7.918 8.360 -0.455 0.000 0.458 146 E N -1.581 118.603 120.200 -0.026 0.000 2.204 146 E HA -0.243 nan 4.350 nan 0.000 0.194 146 E C 2.145 178.720 176.600 -0.043 0.000 0.989 146 E CA 2.598 58.991 56.400 -0.011 0.000 0.824 146 E CB -0.642 29.046 29.700 -0.020 0.000 0.756 146 E HN -0.465 7.766 8.360 -0.064 0.091 0.477 147 L N -1.500 119.675 121.223 -0.080 0.000 2.141 147 L HA -0.206 nan 4.340 nan 0.000 0.209 147 L C 1.837 178.628 176.870 -0.132 0.000 1.094 147 L CA 2.841 57.620 54.840 -0.102 0.000 0.763 147 L CB -0.876 41.120 42.059 -0.105 0.000 0.908 147 L HN -0.731 7.316 8.230 -0.093 0.128 0.437 148 V N 0.174 119.980 119.914 -0.180 0.000 2.270 148 V HA -0.472 nan 4.120 nan 0.000 0.245 148 V C 2.807 178.797 176.094 -0.173 0.000 1.043 148 V CA 4.353 66.480 62.300 -0.289 0.000 1.014 148 V CB -0.997 30.412 31.823 -0.689 0.000 0.645 148 V HN -0.595 7.402 8.190 -0.172 0.090 0.447 149 D N -0.045 120.327 120.400 -0.045 0.000 2.190 149 D HA -0.230 nan 4.640 nan 0.000 0.200 149 D C 1.888 178.174 176.300 -0.024 0.000 0.992 149 D CA 3.003 57.015 54.000 0.020 0.000 0.854 149 D CB -0.504 40.338 40.800 0.069 0.000 0.936 149 D HN -0.119 8.254 8.370 0.004 0.000 0.462 150 E N -4.424 115.747 120.200 -0.048 0.000 2.447 150 E HA 0.095 nan 4.350 nan 0.000 0.195 150 E C 0.381 176.939 176.600 -0.070 0.000 1.028 150 E CA -0.374 55.995 56.400 -0.052 0.000 0.876 150 E CB 0.890 30.561 29.700 -0.049 0.000 0.885 150 E HN -0.630 7.679 8.360 -0.055 0.018 0.500 151 G N -0.894 107.848 108.800 -0.096 0.000 2.132 151 G HA2 -0.273 nan 3.960 nan 0.000 0.234 151 G HA3 -0.273 nan 3.960 nan 0.000 0.234 151 G C 0.231 175.078 174.900 -0.088 0.000 0.989 151 G CA 0.403 45.435 45.100 -0.114 0.000 0.676 151 G HN -0.195 7.863 8.290 -0.107 0.169 0.522 152 L N 0.408 121.577 121.223 -0.090 0.000 2.179 152 L HA -0.036 nan 4.340 nan 0.000 0.208 152 L C -0.939 175.877 176.870 -0.090 0.000 1.096 152 L CA 2.125 56.912 54.840 -0.088 0.000 0.779 152 L CB 0.715 42.694 42.059 -0.133 0.000 0.922 152 L HN -0.236 7.900 8.230 -0.104 0.031 0.443 153 V N -9.348 110.497 119.914 -0.116 0.000 2.841 153 V HA 0.421 nan 4.120 nan 0.000 0.310 153 V C -0.720 175.293 176.094 -0.134 0.000 1.090 153 V CA -2.706 59.532 62.300 -0.104 0.000 0.930 153 V CB 2.683 34.434 31.823 -0.120 0.000 1.014 153 V HN -0.801 7.308 8.190 -0.136 0.000 0.425 154 K N 1.149 121.480 120.400 -0.114 0.000 2.305 154 K HA -0.010 nan 4.320 nan 0.000 0.199 154 K C -0.398 176.087 176.600 -0.193 0.000 1.047 154 K CA 0.400 56.582 56.287 -0.175 0.000 0.976 154 K CB 0.651 33.056 32.500 -0.158 0.000 0.765 154 K HN 0.679 8.897 8.250 -0.052 0.000 0.474 155 A N -4.206 118.525 122.820 -0.148 0.000 2.604 155 A HA 0.402 nan 4.320 nan 0.000 0.295 155 A C -2.652 174.906 177.584 -0.042 0.000 1.067 155 A CA -0.810 51.161 52.037 -0.110 0.000 0.683 155 A CB 2.710 21.691 19.000 -0.032 0.000 1.281 155 A HN -0.598 7.480 8.150 -0.120 0.000 0.407 156 I N -5.333 115.245 120.570 0.014 0.000 2.740 156 I HA 0.995 nan 4.170 nan 0.000 0.303 156 I C -1.581 174.689 176.117 0.255 0.000 1.044 156 I CA -2.920 58.403 61.300 0.037 0.000 1.064 156 I CB 3.384 41.238 38.000 -0.244 0.000 1.249 156 I HN 0.492 8.741 8.210 0.064 0.000 0.433 157 G N -0.281 108.658 108.800 0.232 0.000 2.682 157 G HA2 0.690 nan 3.960 nan 0.000 0.303 157 G HA3 0.690 nan 3.960 nan 0.000 0.303 157 G C -2.681 172.248 174.900 0.049 0.000 1.341 157 G CA -0.544 44.680 45.100 0.206 0.000 0.784 157 G HN -0.030 8.325 8.290 0.108 0.000 0.497 158 V N -7.326 112.465 119.914 -0.205 0.000 3.155 158 V HA 1.021 nan 4.120 nan 0.000 0.313 158 V C -2.072 173.854 176.094 -0.281 0.000 1.162 158 V CA -3.323 58.664 62.300 -0.522 0.000 1.048 158 V CB 3.580 34.521 31.823 -1.469 0.000 1.092 158 V HN 0.392 8.483 8.190 -0.164 0.000 0.447 159 S N 1.027 116.629 115.700 -0.164 0.000 2.566 159 S HA 0.350 nan 4.470 nan 0.000 0.273 159 S C -0.423 174.194 174.600 0.028 0.000 1.157 159 S CA -0.993 57.179 58.200 -0.046 0.000 0.938 159 S CB 1.639 64.771 63.200 -0.113 0.000 1.087 159 S HN -0.193 8.046 8.310 -0.117 0.000 0.474 160 N N 1.058 119.754 118.700 -0.007 0.000 2.754 160 N HA -0.385 nan 4.740 nan 0.000 0.248 160 N C -1.068 174.412 175.510 -0.049 0.000 1.093 160 N CA 1.979 54.977 53.050 -0.087 0.000 0.699 160 N CB -1.316 36.817 38.487 -0.591 0.000 1.016 160 N HN 0.462 8.914 8.380 0.027 -0.056 0.552 161 F N -1.039 118.770 119.950 -0.236 0.000 2.404 161 F HA 0.084 nan 4.527 nan 0.000 0.339 161 F C 0.232 175.907 175.800 -0.208 0.000 1.105 161 F CA -0.778 57.041 58.000 -0.301 0.000 1.087 161 F CB 1.333 40.135 39.000 -0.329 0.000 1.143 161 F HN -0.824 7.828 8.300 0.246 -0.204 0.491 162 N N 5.034 123.625 118.700 -0.182 0.000 2.408 162 N HA 0.096 nan 4.740 nan 0.000 0.260 162 N C 0.235 175.605 175.510 -0.233 0.000 1.242 162 N CA -0.993 51.961 53.050 -0.160 0.000 0.959 162 N CB 0.598 38.940 38.487 -0.242 0.000 1.201 162 N HN 0.433 8.960 8.380 -0.371 -0.370 0.511 163 H N -1.032 117.789 119.070 -0.415 0.000 2.422 163 H HA -0.253 nan 4.556 nan 0.000 0.298 163 H C 1.567 176.568 175.328 -0.546 0.000 1.098 163 H CA 3.401 58.981 56.048 -0.778 0.000 1.315 163 H CB -0.231 28.645 29.762 -1.476 0.000 1.382 163 H HN 0.569 8.573 8.280 -0.254 0.124 0.523 164 L N -0.314 120.309 121.223 -1.001 0.000 2.217 164 L HA -0.300 nan 4.340 nan 0.000 0.211 164 L C 2.345 179.094 176.870 -0.202 0.000 1.107 164 L CA 2.038 56.547 54.840 -0.551 0.000 0.783 164 L CB -0.519 41.232 42.059 -0.514 0.000 0.919 164 L HN -0.442 7.301 8.230 -1.049 -0.143 0.442 165 Q N -0.211 119.478 119.800 -0.185 0.000 2.083 165 Q HA -0.284 nan 4.340 nan 0.000 0.198 165 Q C 2.676 178.751 176.000 0.125 0.000 0.969 165 Q CA 3.524 59.315 55.803 -0.019 0.000 0.838 165 Q CB 0.061 28.551 28.738 -0.413 0.000 0.900 165 Q HN 0.047 8.326 8.270 -0.308 -0.194 0.436 166 V N 0.810 120.771 119.914 0.078 0.000 2.343 166 V HA -0.463 nan 4.120 nan 0.000 0.247 166 V C 2.088 178.234 176.094 0.087 0.000 1.051 166 V CA 4.646 66.997 62.300 0.085 0.000 1.036 166 V CB -1.023 30.927 31.823 0.211 0.000 0.654 166 V HN 0.159 8.351 8.190 0.004 0.000 0.451 167 E N -1.295 118.973 120.200 0.113 0.000 2.085 167 E HA -0.404 nan 4.350 nan 0.000 0.194 167 E C 2.324 178.959 176.600 0.058 0.000 0.994 167 E CA 3.335 59.798 56.400 0.104 0.000 0.801 167 E CB -0.672 29.072 29.700 0.072 0.000 0.743 167 E HN -0.017 8.380 8.360 0.061 0.000 0.453 168 K N -1.514 118.935 120.400 0.082 0.000 2.147 168 K HA -0.214 nan 4.320 nan 0.000 0.205 168 K C 1.934 178.567 176.600 0.055 0.000 1.049 168 K CA 2.708 59.041 56.287 0.076 0.000 0.936 168 K CB -0.144 32.434 32.500 0.130 0.000 0.722 168 K HN -0.519 7.709 8.250 0.101 0.082 0.446 169 I N -1.157 119.444 120.570 0.053 0.000 2.193 169 I HA -0.371 nan 4.170 nan 0.000 0.240 169 I C 1.934 177.961 176.117 -0.151 0.000 1.084 169 I CA 2.832 64.048 61.300 -0.140 0.000 1.365 169 I CB 0.316 38.046 38.000 -0.449 0.000 1.064 169 I HN -0.781 7.396 8.210 0.111 0.099 0.410 170 L N -0.150 121.001 121.223 -0.119 0.000 2.129 170 L HA -0.424 nan 4.340 nan 0.000 0.212 170 L C 1.739 178.584 176.870 -0.042 0.000 1.087 170 L CA 3.115 57.905 54.840 -0.084 0.000 0.757 170 L CB -0.581 41.447 42.059 -0.052 0.000 0.896 170 L HN 0.170 8.341 8.230 -0.100 0.000 0.434 171 N N -4.259 114.429 118.700 -0.019 0.000 2.314 171 N HA 0.055 nan 4.740 nan 0.000 0.200 171 N C -0.988 174.516 175.510 -0.009 0.000 1.135 171 N CA -0.174 52.871 53.050 -0.008 0.000 0.835 171 N CB 0.167 38.656 38.487 0.003 0.000 0.989 171 N HN -0.359 7.988 8.380 -0.013 0.025 0.478 172 K N 2.865 123.259 120.400 -0.010 0.000 2.412 172 K HA 0.182 nan 4.320 nan 0.000 0.281 172 K C -1.374 175.232 176.600 0.009 0.000 1.027 172 K CA -1.621 54.669 56.287 0.003 0.000 0.989 172 K CB 0.598 33.112 32.500 0.024 0.000 0.935 172 K HN -0.150 7.906 8.250 -0.023 0.180 0.475 173 P HA -0.025 nan 4.420 nan 0.000 0.268 173 P C -0.030 177.278 177.300 0.013 0.000 1.205 173 P CA 0.794 63.898 63.100 0.005 0.000 0.771 173 P CB -0.061 31.640 31.700 0.001 0.000 0.858 174 G N 1.677 110.481 108.800 0.006 0.000 2.184 174 G HA2 -0.300 nan 3.960 nan 0.000 0.264 174 G HA3 -0.300 nan 3.960 nan 0.000 0.264 174 G C 0.013 174.920 174.900 0.013 0.000 0.975 174 G CA 0.068 45.172 45.100 0.005 0.000 0.642 174 G HN 0.116 8.405 8.290 -0.000 0.000 0.536 175 L N -0.423 120.817 121.223 0.030 0.000 2.628 175 L HA -0.180 nan 4.340 nan 0.000 0.274 175 L C 0.121 176.981 176.870 -0.017 0.000 1.209 175 L CA 1.276 56.152 54.840 0.060 0.000 0.930 175 L CB 0.159 42.248 42.059 0.050 0.000 1.183 175 L HN -0.729 7.455 8.230 0.023 0.060 0.492 176 K N 5.873 126.230 120.400 -0.073 0.000 2.141 176 K HA -0.008 nan 4.320 nan 0.000 0.202 176 K C -0.063 176.215 176.600 -0.537 0.000 1.045 176 K CA 1.659 57.712 56.287 -0.390 0.000 0.971 176 K CB 1.211 33.314 32.500 -0.662 0.000 0.795 176 K HN 0.075 8.538 8.250 0.017 -0.204 0.459 177 Y N -2.695 117.757 120.300 0.254 0.000 2.477 177 Y HA 0.140 nan 4.550 nan 0.000 0.347 177 Y C -2.012 174.161 175.900 0.456 0.000 0.981 177 Y CA -1.568 56.728 58.100 0.327 0.000 1.033 177 Y CB 3.122 41.749 38.460 0.279 0.000 1.245 177 Y HN -0.452 8.249 8.280 0.222 -0.288 0.455 178 K N 0.564 121.240 120.400 0.461 0.000 2.106 178 K HA 0.651 nan 4.320 nan 0.000 0.246 178 K C -2.339 174.458 176.600 0.327 0.000 0.987 178 K CA -3.407 52.995 56.287 0.191 0.000 0.904 178 K CB -0.124 32.276 32.500 -0.167 0.000 1.071 178 K HN 0.191 8.737 8.250 0.494 0.000 0.453 179 P HA -0.194 nan 4.420 nan 0.000 0.266 179 P C -1.373 176.039 177.300 0.186 0.000 1.215 179 P CA 0.465 63.638 63.100 0.122 0.000 0.763 179 P CB -0.294 31.264 31.700 -0.237 0.000 0.806 180 A N 5.966 129.007 122.820 0.367 0.000 2.016 180 A HA -0.057 nan 4.320 nan 0.000 0.217 180 A C -1.366 176.334 177.584 0.194 0.000 1.162 180 A CA 2.011 54.286 52.037 0.397 0.000 0.662 180 A CB 0.958 20.157 19.000 0.333 0.000 0.812 180 A HN 0.721 9.120 8.150 0.416 0.000 0.450 181 V N -5.039 114.949 119.914 0.122 0.000 3.007 181 V HA 0.389 nan 4.120 nan 0.000 0.311 181 V C -2.284 173.813 176.094 0.006 0.000 1.120 181 V CA -1.158 61.181 62.300 0.066 0.000 0.980 181 V CB 3.750 35.626 31.823 0.087 0.000 1.033 181 V HN -0.673 7.566 8.190 0.130 0.028 0.429 182 N N 2.713 121.412 118.700 -0.001 0.000 2.448 182 N HA 0.477 nan 4.740 nan 0.000 0.279 182 N C -2.637 172.880 175.510 0.012 0.000 1.025 182 N CA -1.146 51.890 53.050 -0.024 0.000 0.898 182 N CB 3.361 41.847 38.487 -0.001 0.000 1.303 182 N HN 0.493 8.881 8.380 0.014 0.000 0.495 183 Q N 6.522 126.337 119.800 0.025 0.000 2.290 183 Q HA 0.799 nan 4.340 nan 0.000 0.259 183 Q C -1.326 174.741 176.000 0.110 0.000 0.941 183 Q CA -1.119 54.738 55.803 0.090 0.000 0.912 183 Q CB 1.983 30.797 28.738 0.128 0.000 1.244 183 Q HN 0.165 8.431 8.270 -0.006 0.000 0.441 184 I N -0.955 119.611 120.570 -0.007 0.000 3.102 184 I HA 0.536 nan 4.170 nan 0.000 0.310 184 I C -2.370 173.255 176.117 -0.821 0.000 1.246 184 I CA -2.019 59.128 61.300 -0.254 0.000 0.979 184 I CB 3.959 41.880 38.000 -0.133 0.000 1.267 184 I HN 0.815 9.010 8.210 -0.025 0.000 0.451 185 E N 1.860 121.322 120.200 -1.229 0.000 2.290 185 E HA 0.171 nan 4.350 nan 0.000 0.277 185 E C -1.163 175.034 176.600 -0.670 0.000 1.035 185 E CA 0.500 56.149 56.400 -1.252 0.000 0.873 185 E CB 0.694 29.858 29.700 -0.894 0.000 1.029 185 E HN 0.292 8.149 8.360 -0.838 0.000 0.419 186 V N 5.624 125.200 119.914 -0.564 0.000 2.851 186 V HA 0.599 nan 4.120 nan 0.000 0.307 186 V C -1.858 174.067 176.094 -0.281 0.000 1.129 186 V CA -1.192 60.883 62.300 -0.375 0.000 0.932 186 V CB 2.246 33.916 31.823 -0.256 0.000 1.024 186 V HN -0.059 7.821 8.190 -0.517 0.000 0.426 187 H N 0.460 119.556 119.070 0.044 0.000 2.904 187 H HA 0.406 nan 4.556 nan 0.000 0.290 187 H C -2.444 173.078 175.328 0.323 0.000 1.437 187 H CA -1.703 54.440 56.048 0.159 0.000 1.147 187 H CB -0.179 29.655 29.762 0.121 0.000 1.824 187 H HN 0.664 8.821 8.280 -0.032 0.104 0.505 188 P HA -0.294 nan 4.420 nan 0.000 0.216 188 P C -0.761 176.899 177.300 0.600 0.000 1.154 188 P CA 2.982 66.368 63.100 0.476 0.000 0.865 188 P CB 0.116 31.986 31.700 0.284 0.000 0.789 189 Y N -7.386 113.174 120.300 0.433 0.000 2.578 189 Y HA 0.041 nan 4.550 nan 0.000 0.297 189 Y C -0.931 175.237 175.900 0.447 0.000 1.176 189 Y CA -1.894 56.455 58.100 0.415 0.000 1.315 189 Y CB -0.563 38.158 38.460 0.436 0.000 1.031 189 Y HN -0.212 8.283 8.280 0.358 0.000 0.524 190 L N -0.267 121.292 121.223 0.560 0.000 2.491 190 L HA 0.299 nan 4.340 nan 0.000 0.260 190 L C -1.200 175.761 176.870 0.151 0.000 1.200 190 L CA -0.011 54.985 54.840 0.261 0.000 0.882 190 L CB 0.563 42.670 42.059 0.080 0.000 1.058 190 L HN -0.020 8.375 8.230 0.581 0.184 0.487 191 T N 1.654 116.312 114.554 0.174 0.000 3.055 191 T HA 0.005 nan 4.350 nan 0.000 0.265 191 T C 1.048 175.759 174.700 0.018 0.000 1.111 191 T CA 1.542 63.719 62.100 0.129 0.000 1.118 191 T CB -0.009 68.975 68.868 0.193 0.000 0.909 191 T HN 0.040 8.597 8.240 0.194 -0.201 0.501 192 Q N -2.231 117.575 119.800 0.009 0.000 2.422 192 Q HA -0.501 nan 4.340 nan 0.000 0.245 192 Q C 0.529 176.510 176.000 -0.031 0.000 0.922 192 Q CA 2.038 57.829 55.803 -0.020 0.000 1.192 192 Q CB -2.204 26.497 28.738 -0.062 0.000 1.641 192 Q HN 0.622 8.890 8.270 0.038 0.025 0.552 193 E N -2.702 117.477 120.200 -0.035 0.000 2.171 193 E HA -0.394 nan 4.350 nan 0.000 0.197 193 E C 1.427 177.967 176.600 -0.099 0.000 0.997 193 E CA 2.560 58.927 56.400 -0.055 0.000 0.810 193 E CB -0.864 28.813 29.700 -0.039 0.000 0.738 193 E HN 0.412 8.697 8.360 -0.011 0.069 0.467 194 K N -0.072 120.224 120.400 -0.174 0.000 2.001 194 K HA -0.187 nan 4.320 nan 0.000 0.208 194 K C 2.275 178.748 176.600 -0.213 0.000 1.048 194 K CA 2.820 58.869 56.287 -0.398 0.000 0.932 194 K CB -0.480 31.526 32.500 -0.824 0.000 0.715 194 K HN -0.269 7.872 8.250 -0.137 0.028 0.437 195 L N -0.018 121.236 121.223 0.051 0.000 2.056 195 L HA -0.319 nan 4.340 nan 0.000 0.207 195 L C 1.965 178.956 176.870 0.201 0.000 1.078 195 L CA 2.868 57.881 54.840 0.289 0.000 0.749 195 L CB -0.103 42.097 42.059 0.235 0.000 0.901 195 L HN -0.609 7.633 8.230 0.020 0.000 0.433 196 I N -0.870 119.742 120.570 0.070 0.000 2.127 196 I HA -0.698 nan 4.170 nan 0.000 0.241 196 I C 1.454 177.588 176.117 0.029 0.000 1.075 196 I CA 4.895 66.210 61.300 0.025 0.000 1.334 196 I CB -0.303 37.676 38.000 -0.035 0.000 1.040 196 I HN 0.293 8.522 8.210 0.032 0.000 0.405 197 E N -0.399 119.808 120.200 0.011 0.000 2.085 197 E HA -0.451 nan 4.350 nan 0.000 0.194 197 E C 2.155 178.774 176.600 0.031 0.000 0.994 197 E CA 3.563 59.961 56.400 -0.004 0.000 0.801 197 E CB -0.057 29.621 29.700 -0.038 0.000 0.743 197 E HN -0.299 8.053 8.360 -0.012 0.000 0.453 198 Y N 0.333 120.633 120.300 0.001 0.000 2.097 198 Y HA -0.463 nan 4.550 nan 0.000 0.282 198 Y C 2.418 178.340 175.900 0.037 0.000 1.152 198 Y CA 3.749 61.884 58.100 0.057 0.000 1.136 198 Y CB -0.067 38.508 38.460 0.192 0.000 0.975 198 Y HN -0.092 8.310 8.280 0.216 0.008 0.498 199 C N -1.447 117.838 119.300 -0.026 0.000 2.429 199 C HA -0.440 nan 4.460 nan 0.000 0.277 199 C C 2.355 177.245 174.990 -0.167 0.000 1.262 199 C CA 3.999 62.935 59.018 -0.136 0.000 1.733 199 C CB -1.727 26.031 27.740 0.029 0.000 2.010 199 C HN 0.232 8.580 8.230 0.195 0.000 0.483 200 K N 0.385 120.727 120.400 -0.097 0.000 2.103 200 K HA -0.389 nan 4.320 nan 0.000 0.207 200 K C 2.812 179.341 176.600 -0.117 0.000 1.048 200 K CA 3.313 59.548 56.287 -0.085 0.000 0.930 200 K CB -0.199 32.267 32.500 -0.057 0.000 0.716 200 K HN 0.255 8.474 8.250 -0.052 0.000 0.444 201 S N -0.496 115.111 115.700 -0.155 0.000 2.447 201 S HA -0.147 nan 4.470 nan 0.000 0.233 201 S C 0.834 175.313 174.600 -0.202 0.000 1.006 201 S CA 2.861 60.968 58.200 -0.156 0.000 0.957 201 S CB -0.510 62.604 63.200 -0.143 0.000 0.773 201 S HN 0.208 8.343 8.310 -0.155 0.083 0.507 202 K N -0.956 119.264 120.400 -0.299 0.000 2.393 202 K HA 0.159 nan 4.320 nan 0.000 0.193 202 K C 0.130 176.606 176.600 -0.206 0.000 1.026 202 K CA -0.992 55.122 56.287 -0.288 0.000 1.064 202 K CB 0.335 32.573 32.500 -0.437 0.000 0.833 202 K HN -0.407 7.474 8.250 -0.354 0.157 0.521 203 G N -0.794 107.915 108.800 -0.153 0.000 2.171 203 G HA2 -0.383 nan 3.960 nan 0.000 0.238 203 G HA3 -0.383 nan 3.960 nan 0.000 0.238 203 G C -0.906 173.956 174.900 -0.064 0.000 1.039 203 G CA 0.187 45.231 45.100 -0.093 0.000 0.759 203 G HN -0.156 7.873 8.290 -0.155 0.168 0.501 204 I N -0.372 120.154 120.570 -0.072 0.000 2.404 204 I HA 0.288 nan 4.170 nan 0.000 0.293 204 I C -0.649 175.465 176.117 -0.003 0.000 0.992 204 I CA -0.579 60.705 61.300 -0.027 0.000 1.149 204 I CB 1.700 39.659 38.000 -0.068 0.000 1.315 204 I HN -0.355 7.693 8.210 -0.104 0.100 0.446 205 V N 7.804 127.736 119.914 0.030 0.000 2.834 205 V HA 0.123 nan 4.120 nan 0.000 0.301 205 V C -1.364 174.735 176.094 0.007 0.000 1.066 205 V CA -0.261 62.047 62.300 0.013 0.000 1.052 205 V CB 1.106 32.939 31.823 0.017 0.000 1.021 205 V HN 0.394 8.622 8.190 0.063 0.000 0.480 206 V N 4.188 124.097 119.914 -0.007 0.000 2.495 206 V HA 0.486 nan 4.120 nan 0.000 0.298 206 V C -0.971 175.121 176.094 -0.005 0.000 1.031 206 V CA -0.998 61.296 62.300 -0.009 0.000 0.871 206 V CB 2.406 34.212 31.823 -0.028 0.000 0.988 206 V HN 0.491 8.671 8.190 -0.018 0.000 0.432 207 T N 8.468 123.036 114.554 0.022 0.000 2.792 207 T HA 0.651 nan 4.350 nan 0.000 0.280 207 T C -1.876 172.847 174.700 0.039 0.000 0.990 207 T CA -1.220 60.915 62.100 0.059 0.000 0.960 207 T CB 1.706 70.650 68.868 0.126 0.000 0.939 207 T HN 0.194 8.449 8.240 0.025 0.000 0.439 208 A N 7.023 129.851 122.820 0.014 0.000 2.269 208 A HA 0.751 nan 4.320 nan 0.000 0.302 208 A C -1.777 175.852 177.584 0.075 0.000 1.266 208 A CA -1.656 50.356 52.037 -0.042 0.000 0.894 208 A CB 1.164 20.108 19.000 -0.093 0.000 1.147 208 A HN 0.978 9.142 8.150 0.023 0.000 0.537 209 Y N 0.849 121.162 120.300 0.022 0.000 2.519 209 Y HA 0.376 nan 4.550 nan 0.000 0.324 209 Y C -0.220 175.737 175.900 0.095 0.000 1.214 209 Y CA -3.661 54.486 58.100 0.078 0.000 1.260 209 Y CB 1.122 39.641 38.460 0.098 0.000 1.311 209 Y HN 0.469 8.643 8.280 -0.177 0.000 0.505 210 S N -2.049 113.956 115.700 0.509 0.000 3.550 210 S HA -0.371 nan 4.470 nan 0.000 0.372 210 S C -1.245 173.558 174.600 0.338 0.000 0.966 210 S CA 0.259 58.713 58.200 0.424 0.000 1.229 210 S CB -1.536 61.998 63.200 0.556 0.000 0.917 210 S HN 0.884 9.498 8.310 0.506 0.000 0.496 211 P HA -0.149 nan 4.420 nan 0.000 0.223 211 P C -0.943 176.478 177.300 0.201 0.000 1.144 211 P CA 2.121 65.338 63.100 0.195 0.000 0.783 211 P CB -0.043 31.735 31.700 0.130 0.000 0.771 212 L N -7.076 114.253 121.223 0.178 0.000 2.808 212 L HA 0.383 nan 4.340 nan 0.000 0.246 212 L C 0.401 177.319 176.870 0.080 0.000 1.153 212 L CA -0.685 54.217 54.840 0.104 0.000 0.956 212 L CB -0.271 41.838 42.059 0.083 0.000 1.270 212 L HN -0.616 7.669 8.230 0.200 0.064 0.528 213 G N -0.894 107.995 108.800 0.148 0.000 2.179 213 G HA2 -0.425 nan 3.960 nan 0.000 0.260 213 G HA3 -0.425 nan 3.960 nan 0.000 0.260 213 G C -0.918 174.088 174.900 0.178 0.000 0.977 213 G CA 0.529 45.697 45.100 0.114 0.000 0.641 213 G HN 0.018 8.308 8.290 0.286 0.172 0.533 214 S N -2.345 113.442 115.700 0.145 0.000 3.766 214 S HA -0.341 nan 4.470 nan 0.000 0.416 214 S C -1.695 172.890 174.600 -0.025 0.000 0.902 214 S CA -0.613 57.625 58.200 0.062 0.000 1.283 214 S CB -1.088 62.193 63.200 0.135 0.000 0.891 214 S HN 0.141 8.459 8.310 0.141 0.077 0.556 215 P HA -0.185 nan 4.420 nan 0.000 0.218 215 P C -0.500 176.726 177.300 -0.123 0.000 1.150 215 P CA 1.836 64.910 63.100 -0.043 0.000 0.841 215 P CB -0.262 31.419 31.700 -0.030 0.000 0.784 216 D N -5.302 114.980 120.400 -0.197 0.000 2.325 216 D HA -0.055 nan 4.640 nan 0.000 0.225 216 D C -0.607 175.423 176.300 -0.449 0.000 1.096 216 D CA -0.553 53.279 54.000 -0.281 0.000 0.844 216 D CB -0.786 39.846 40.800 -0.280 0.000 0.925 216 D HN 0.292 8.524 8.370 -0.181 0.030 0.513 217 R N -0.069 120.110 120.500 -0.536 0.000 2.489 217 R HA 0.224 nan 4.340 nan 0.000 0.287 217 R C -0.865 174.881 176.300 -0.923 0.000 1.053 217 R CA -1.161 54.373 56.100 -0.942 0.000 1.036 217 R CB -0.819 28.846 30.300 -1.059 0.000 0.966 217 R HN -0.402 7.563 8.270 -0.388 0.073 0.432 218 P HA -0.235 nan 4.420 nan 0.000 0.216 218 P C -0.147 177.090 177.300 -0.105 0.000 1.154 218 P CA 2.236 65.152 63.100 -0.307 0.000 0.865 218 P CB -0.211 31.457 31.700 -0.054 0.000 0.789 219 W N -6.513 114.825 121.300 0.063 0.000 3.096 219 W HA 0.068 nan 4.660 nan 0.000 0.241 219 W C -1.240 175.335 176.519 0.093 0.000 1.316 219 W CA -2.750 54.640 57.345 0.075 0.000 1.520 219 W CB -1.697 27.819 29.460 0.092 0.000 1.128 219 W HN -0.741 7.019 8.180 -0.656 0.026 0.707 220 A N 1.666 124.461 122.820 -0.042 0.000 2.438 220 A HA -0.062 nan 4.320 nan 0.000 0.280 220 A C -0.400 177.230 177.584 0.077 0.000 1.160 220 A CA 0.156 52.219 52.037 0.044 0.000 0.821 220 A CB -0.234 18.739 19.000 -0.045 0.000 1.101 220 A HN -0.315 7.618 8.150 -0.224 0.083 0.515 221 K N 5.106 125.585 120.400 0.132 0.000 2.118 221 K HA 0.424 nan 4.320 nan 0.000 0.254 221 K C -0.927 175.720 176.600 0.080 0.000 0.961 221 K CA -3.793 52.554 56.287 0.101 0.000 0.876 221 K CB -0.103 32.470 32.500 0.122 0.000 1.077 221 K HN -0.465 8.065 8.250 0.193 -0.164 0.440 222 P HA -0.250 nan 4.420 nan 0.000 0.217 222 P C -0.081 177.236 177.300 0.028 0.000 1.151 222 P CA 2.443 65.562 63.100 0.033 0.000 0.849 222 P CB 0.003 31.715 31.700 0.021 0.000 0.787 223 E N -2.321 117.898 120.200 0.033 0.000 2.511 223 E HA -0.124 nan 4.350 nan 0.000 0.196 223 E C 0.040 176.643 176.600 0.004 0.000 1.066 223 E CA -0.080 56.328 56.400 0.014 0.000 0.871 223 E CB -1.129 28.581 29.700 0.017 0.000 0.863 223 E HN 0.057 8.416 8.360 0.044 0.028 0.520 224 D N 2.972 123.398 120.400 0.044 0.000 2.382 224 D HA 0.095 nan 4.640 nan 0.000 0.240 224 D C -1.386 174.867 176.300 -0.078 0.000 1.146 224 D CA -0.105 53.921 54.000 0.044 0.000 0.897 224 D CB 0.666 41.590 40.800 0.207 0.000 1.197 224 D HN -0.696 7.627 8.370 0.064 0.086 0.432 225 P HA 0.085 nan 4.420 nan 0.000 0.282 225 P C -1.237 176.019 177.300 -0.072 0.000 1.274 225 P CA -0.419 62.526 63.100 -0.258 0.000 0.770 225 P CB 0.620 32.010 31.700 -0.517 0.000 0.867 226 S N 4.529 120.225 115.700 -0.006 0.000 2.434 226 S HA 0.180 nan 4.470 nan 0.000 0.318 226 S C 0.818 175.406 174.600 -0.020 0.000 1.062 226 S CA -1.023 57.189 58.200 0.020 0.000 1.116 226 S CB -0.025 63.182 63.200 0.012 0.000 0.977 226 S HN 0.243 8.538 8.310 -0.024 0.000 0.480 227 L N 5.542 126.704 121.223 -0.100 0.000 2.034 227 L HA -0.393 nan 4.340 nan 0.000 0.217 227 L C 1.661 178.479 176.870 -0.086 0.000 1.077 227 L CA 3.338 58.049 54.840 -0.215 0.000 0.769 227 L CB -0.206 41.667 42.059 -0.309 0.000 0.890 227 L HN 0.674 8.859 8.230 -0.076 0.000 0.435 228 L N -3.857 117.342 121.223 -0.040 0.000 2.131 228 L HA -0.324 nan 4.340 nan 0.000 0.210 228 L C 1.453 178.317 176.870 -0.010 0.000 1.092 228 L CA 2.511 57.343 54.840 -0.014 0.000 0.759 228 L CB -0.275 41.783 42.059 -0.000 0.000 0.903 228 L HN -0.061 8.149 8.230 -0.032 0.000 0.435 229 E N -4.882 115.310 120.200 -0.013 0.000 2.558 229 E HA 0.118 nan 4.350 nan 0.000 0.205 229 E C -0.953 175.637 176.600 -0.017 0.000 1.006 229 E CA -1.183 55.211 56.400 -0.011 0.000 0.961 229 E CB -0.060 29.634 29.700 -0.009 0.000 1.044 229 E HN -0.591 7.610 8.360 -0.017 0.148 0.465 230 D N 2.413 122.800 120.400 -0.022 0.000 2.338 230 D HA 0.188 nan 4.640 nan 0.000 0.255 230 D C -0.107 176.177 176.300 -0.027 0.000 1.237 230 D CA -2.173 51.809 54.000 -0.030 0.000 0.883 230 D CB 1.491 42.274 40.800 -0.027 0.000 1.087 230 D HN -0.653 7.524 8.370 -0.025 0.178 0.485 231 P HA -0.221 nan 4.420 nan 0.000 0.217 231 P C 1.522 178.822 177.300 -0.001 0.000 1.148 231 P CA 2.189 65.281 63.100 -0.014 0.000 0.834 231 P CB 0.037 31.725 31.700 -0.020 0.000 0.783 232 R N -2.203 118.288 120.500 -0.014 0.000 2.083 232 R HA -0.235 nan 4.340 nan 0.000 0.237 232 R C 2.607 178.957 176.300 0.084 0.000 1.137 232 R CA 3.389 59.507 56.100 0.031 0.000 0.951 232 R CB -0.485 29.806 30.300 -0.016 0.000 0.851 232 R HN -0.412 7.876 8.270 -0.051 -0.049 0.434 233 I N -1.302 119.314 120.570 0.076 0.000 2.500 233 I HA -0.362 nan 4.170 nan 0.000 0.252 233 I C 1.588 177.731 176.117 0.043 0.000 1.142 233 I CA 3.051 64.397 61.300 0.078 0.000 1.451 233 I CB -0.349 37.688 38.000 0.061 0.000 1.093 233 I HN -0.240 8.175 8.210 0.034 -0.184 0.430 234 K N 0.455 120.874 120.400 0.031 0.000 2.097 234 K HA -0.368 nan 4.320 nan 0.000 0.206 234 K C 1.920 178.544 176.600 0.040 0.000 1.049 234 K CA 3.674 59.978 56.287 0.027 0.000 0.933 234 K CB -0.200 32.309 32.500 0.015 0.000 0.717 234 K HN -0.429 7.835 8.250 0.023 0.000 0.442 235 A N -1.000 121.848 122.820 0.046 0.000 1.877 235 A HA -0.205 nan 4.320 nan 0.000 0.216 235 A C 1.838 179.474 177.584 0.087 0.000 1.186 235 A CA 3.126 55.197 52.037 0.056 0.000 0.620 235 A CB -0.781 18.251 19.000 0.053 0.000 0.822 235 A HN -0.019 8.070 8.150 0.042 0.086 0.443 236 I N -3.794 116.835 120.570 0.098 0.000 2.676 236 I HA -0.312 nan 4.170 nan 0.000 0.259 236 I C 1.236 177.478 176.117 0.209 0.000 1.194 236 I CA 2.567 63.960 61.300 0.156 0.000 1.473 236 I CB -0.117 37.935 38.000 0.087 0.000 1.096 236 I HN -0.668 7.511 8.210 0.081 0.079 0.443 237 A N 0.315 123.203 122.820 0.113 0.000 1.872 237 A HA -0.333 nan 4.320 nan 0.000 0.214 237 A C 1.598 179.259 177.584 0.129 0.000 1.187 237 A CA 2.997 55.097 52.037 0.104 0.000 0.614 237 A CB -0.919 18.108 19.000 0.047 0.000 0.826 237 A HN 0.102 8.185 8.150 0.075 0.111 0.442 238 A N -1.615 121.258 122.820 0.088 0.000 1.917 238 A HA -0.321 nan 4.320 nan 0.000 0.219 238 A C 2.046 179.667 177.584 0.061 0.000 1.182 238 A CA 2.718 54.790 52.037 0.059 0.000 0.633 238 A CB -0.573 18.453 19.000 0.042 0.000 0.819 238 A HN -0.025 8.170 8.150 0.075 0.000 0.448 239 K N -2.669 117.790 120.400 0.098 0.000 2.026 239 K HA -0.308 nan 4.320 nan 0.000 0.208 239 K C 1.354 177.944 176.600 -0.017 0.000 1.048 239 K CA 2.629 58.940 56.287 0.040 0.000 0.929 239 K CB -0.010 32.529 32.500 0.064 0.000 0.713 239 K HN -0.362 7.964 8.250 0.130 0.002 0.439 240 Y N -3.426 116.873 120.300 -0.002 0.000 2.571 240 Y HA -0.094 nan 4.550 nan 0.000 0.294 240 Y C -0.085 175.752 175.900 -0.105 0.000 1.141 240 Y CA 0.911 58.994 58.100 -0.027 0.000 1.308 240 Y CB -0.336 38.133 38.460 0.016 0.000 1.002 240 Y HN -0.571 7.895 8.280 0.451 0.085 0.551 241 N N -2.473 116.250 118.700 0.038 0.000 2.688 241 N HA -0.365 nan 4.740 nan 0.000 0.258 241 N C -1.736 173.731 175.510 -0.072 0.000 1.016 241 N CA 0.940 53.978 53.050 -0.020 0.000 0.747 241 N CB -0.687 37.777 38.487 -0.038 0.000 0.895 241 N HN -0.324 7.927 8.380 0.073 0.173 0.543 242 K N -1.550 118.815 120.400 -0.059 0.000 2.509 242 K HA 0.595 nan 4.320 nan 0.000 0.266 242 K C -1.284 175.291 176.600 -0.041 0.000 0.987 242 K CA -1.596 54.614 56.287 -0.128 0.000 0.868 242 K CB 3.622 35.961 32.500 -0.268 0.000 1.421 242 K HN -0.781 7.470 8.250 0.000 0.000 0.444 243 T N -1.296 113.243 114.554 -0.027 0.000 2.881 243 T HA 0.374 nan 4.350 nan 0.000 0.278 243 T C 1.358 176.068 174.700 0.017 0.000 0.982 243 T CA -1.312 60.790 62.100 0.004 0.000 0.989 243 T CB 2.054 70.929 68.868 0.012 0.000 1.058 243 T HN 0.315 8.839 8.240 -0.039 -0.308 0.529 244 T N 2.441 117.007 114.554 0.019 0.000 2.699 244 T HA -0.340 nan 4.350 nan 0.000 0.268 244 T C 1.280 175.999 174.700 0.030 0.000 1.036 244 T CA 4.090 66.202 62.100 0.019 0.000 1.147 244 T CB -0.738 68.138 68.868 0.013 0.000 0.862 244 T HN 0.495 8.745 8.240 0.016 0.000 0.446 245 A N 1.191 124.033 122.820 0.036 0.000 1.845 245 A HA -0.339 nan 4.320 nan 0.000 0.215 245 A C 1.900 179.526 177.584 0.070 0.000 1.195 245 A CA 3.060 55.128 52.037 0.053 0.000 0.616 245 A CB -0.984 18.048 19.000 0.054 0.000 0.832 245 A HN 0.243 8.409 8.150 0.030 0.002 0.443 246 Q N -2.491 117.352 119.800 0.072 0.000 2.181 246 Q HA -0.356 nan 4.340 nan 0.000 0.205 246 Q C 2.421 178.529 176.000 0.180 0.000 0.980 246 Q CA 3.087 58.958 55.803 0.113 0.000 0.862 246 Q CB 0.001 28.788 28.738 0.081 0.000 0.905 246 Q HN -0.607 7.695 8.270 0.053 0.000 0.429 247 V N 1.201 121.195 119.914 0.133 0.000 2.488 247 V HA -0.237 nan 4.120 nan 0.000 0.246 247 V C 0.675 176.804 176.094 0.057 0.000 1.046 247 V CA 3.479 65.840 62.300 0.100 0.000 1.053 247 V CB -0.370 31.447 31.823 -0.010 0.000 0.679 247 V HN -0.180 8.049 8.190 0.082 0.010 0.458 248 L N -0.786 120.481 121.223 0.072 0.000 2.362 248 L HA -0.369 nan 4.340 nan 0.000 0.219 248 L C 1.932 178.885 176.870 0.139 0.000 1.134 248 L CA 3.081 57.997 54.840 0.127 0.000 0.807 248 L CB -0.150 41.970 42.059 0.100 0.000 0.927 248 L HN -0.187 8.080 8.230 0.061 0.000 0.447 249 I N -1.876 118.743 120.570 0.082 0.000 2.480 249 I HA -0.312 nan 4.170 nan 0.000 0.251 249 I C 1.562 177.653 176.117 -0.043 0.000 1.124 249 I CA 3.064 64.382 61.300 0.030 0.000 1.444 249 I CB -0.006 38.010 38.000 0.026 0.000 1.098 249 I HN -0.024 8.120 8.210 0.082 0.115 0.428 250 R N -0.416 120.046 120.500 -0.063 0.000 2.096 250 R HA -0.329 nan 4.340 nan 0.000 0.235 250 R C 2.220 178.447 176.300 -0.122 0.000 1.127 250 R CA 2.860 58.833 56.100 -0.212 0.000 0.968 250 R CB -0.431 29.616 30.300 -0.423 0.000 0.861 250 R HN -0.308 7.965 8.270 0.007 0.000 0.440 251 F N 1.299 121.139 119.950 -0.184 0.000 2.015 251 F HA -0.218 nan 4.527 nan 0.000 0.297 251 F C -1.895 173.835 175.800 -0.118 0.000 1.141 251 F CA 4.070 61.984 58.000 -0.144 0.000 1.192 251 F CB -2.810 36.133 39.000 -0.096 0.000 0.957 251 F HN -0.050 8.328 8.300 0.130 0.000 0.491 252 P HA -0.295 nan 4.420 nan 0.000 0.218 252 P C 1.671 178.825 177.300 -0.243 0.000 1.148 252 P CA 2.918 65.772 63.100 -0.409 0.000 0.822 252 P CB -0.353 31.177 31.700 -0.283 0.000 0.784 253 M N -2.656 116.827 119.600 -0.195 0.000 2.117 253 M HA -0.417 nan 4.480 nan 0.000 0.262 253 M C 2.756 178.955 176.300 -0.168 0.000 1.065 253 M CA 4.227 59.415 55.300 -0.187 0.000 1.114 253 M CB -0.311 32.138 32.600 -0.252 0.000 1.361 253 M HN -0.734 7.425 8.290 -0.183 0.021 0.408 254 Q N -1.444 118.260 119.800 -0.160 0.000 2.364 254 Q HA -0.245 nan 4.340 nan 0.000 0.207 254 Q C 1.807 177.748 176.000 -0.098 0.000 0.970 254 Q CA 2.410 58.141 55.803 -0.120 0.000 0.888 254 Q CB -0.209 28.476 28.738 -0.089 0.000 0.951 254 Q HN -0.025 8.147 8.270 -0.162 0.000 0.469 255 R N -3.588 116.830 120.500 -0.137 0.000 2.335 255 R HA 0.091 nan 4.340 nan 0.000 0.223 255 R C -0.772 175.457 176.300 -0.119 0.000 0.940 255 R CA -0.665 55.353 56.100 -0.136 0.000 1.086 255 R CB -0.385 29.781 30.300 -0.224 0.000 1.073 255 R HN -0.560 7.445 8.270 -0.182 0.155 0.504 256 N N -2.015 116.619 118.700 -0.110 0.000 2.738 256 N HA -0.396 nan 4.740 nan 0.000 0.249 256 N C -1.480 173.977 175.510 -0.089 0.000 1.047 256 N CA 1.426 54.422 53.050 -0.091 0.000 0.707 256 N CB -1.556 36.889 38.487 -0.071 0.000 0.937 256 N HN -0.035 8.089 8.380 -0.116 0.186 0.545 257 L N -4.232 116.926 121.223 -0.109 0.000 2.362 257 L HA 0.370 nan 4.340 nan 0.000 0.271 257 L C -0.425 176.404 176.870 -0.069 0.000 1.002 257 L CA -1.545 53.239 54.840 -0.093 0.000 0.818 257 L CB 2.612 44.593 42.059 -0.130 0.000 1.298 257 L HN -0.131 8.021 8.230 -0.131 0.000 0.420 258 I N 1.600 122.153 120.570 -0.028 0.000 2.648 258 I HA -0.001 nan 4.170 nan 0.000 0.284 258 I C -0.482 175.658 176.117 0.038 0.000 1.153 258 I CA -0.122 61.191 61.300 0.022 0.000 1.426 258 I CB -0.320 37.714 38.000 0.057 0.000 1.381 258 I HN 0.453 8.647 8.210 -0.026 0.000 0.571 259 V N 3.379 123.323 119.914 0.050 0.000 2.513 259 V HA 0.759 nan 4.120 nan 0.000 0.299 259 V C -0.804 175.354 176.094 0.107 0.000 1.035 259 V CA -2.171 60.161 62.300 0.054 0.000 0.889 259 V CB 1.102 32.934 31.823 0.014 0.000 0.988 259 V HN 0.889 9.112 8.190 0.055 0.000 0.440 260 I N -1.860 118.786 120.570 0.127 0.000 2.833 260 I HA 0.610 nan 4.170 nan 0.000 0.286 260 I C -2.405 173.801 176.117 0.148 0.000 1.287 260 I CA -3.500 57.871 61.300 0.119 0.000 1.046 260 I CB -0.063 37.999 38.000 0.103 0.000 1.612 260 I HN -0.357 7.935 8.210 0.138 0.000 0.585 261 P HA 0.001 nan 4.420 nan 0.000 0.271 261 P C -1.206 176.176 177.300 0.136 0.000 1.216 261 P CA -0.604 62.589 63.100 0.155 0.000 0.776 261 P CB 0.847 32.642 31.700 0.158 0.000 0.881 262 K N 3.203 123.662 120.400 0.098 0.000 2.211 262 K HA 0.236 nan 4.320 nan 0.000 0.275 262 K C -1.598 175.013 176.600 0.017 0.000 1.024 262 K CA -0.706 55.607 56.287 0.044 0.000 0.887 262 K CB 1.073 33.581 32.500 0.014 0.000 1.084 262 K HN 0.157 8.468 8.250 0.103 0.000 0.463 263 S N 3.848 119.544 115.700 -0.007 0.000 2.543 263 S HA 0.178 nan 4.470 nan 0.000 0.273 263 S C -0.778 173.792 174.600 -0.049 0.000 1.152 263 S CA -0.394 57.794 58.200 -0.021 0.000 0.910 263 S CB 1.895 65.103 63.200 0.014 0.000 1.105 263 S HN -0.060 8.239 8.310 -0.019 0.000 0.465 264 V N -2.886 116.996 119.914 -0.053 0.000 3.660 264 V HA 0.209 nan 4.120 nan 0.000 0.276 264 V C -0.103 175.965 176.094 -0.045 0.000 1.317 264 V CA -0.316 61.950 62.300 -0.057 0.000 1.097 264 V CB 0.231 32.019 31.823 -0.059 0.000 0.863 264 V HN 0.079 8.237 8.190 -0.054 0.000 0.438 265 T N 5.791 120.326 114.554 -0.032 0.000 2.737 265 T HA 0.393 nan 4.350 nan 0.000 0.296 265 T C -1.752 172.942 174.700 -0.010 0.000 0.922 265 T CA -1.407 60.681 62.100 -0.019 0.000 1.079 265 T CB -0.603 68.258 68.868 -0.012 0.000 0.892 265 T HN -0.550 7.627 8.240 -0.029 0.045 0.514 266 P HA -0.297 nan 4.420 nan 0.000 0.215 266 P C 1.242 178.556 177.300 0.023 0.000 1.157 266 P CA 2.953 66.050 63.100 -0.004 0.000 0.874 266 P CB -0.129 31.567 31.700 -0.007 0.000 0.790 267 E N -3.315 116.900 120.200 0.025 0.000 2.085 267 E HA -0.284 nan 4.350 nan 0.000 0.194 267 E C 2.529 179.164 176.600 0.060 0.000 0.994 267 E CA 3.389 59.813 56.400 0.040 0.000 0.801 267 E CB -1.440 28.276 29.700 0.028 0.000 0.743 267 E HN 0.741 9.109 8.360 0.014 0.000 0.453 268 R N -0.870 119.661 120.500 0.051 0.000 2.115 268 R HA -0.136 nan 4.340 nan 0.000 0.226 268 R C 2.668 179.037 176.300 0.114 0.000 1.100 268 R CA 2.471 58.614 56.100 0.071 0.000 0.980 268 R CB -0.137 30.191 30.300 0.047 0.000 0.875 268 R HN -0.632 7.568 8.270 0.033 0.090 0.445 269 I N 0.209 120.836 120.570 0.095 0.000 2.286 269 I HA -0.476 nan 4.170 nan 0.000 0.248 269 I C 1.674 177.963 176.117 0.288 0.000 1.115 269 I CA 3.891 65.273 61.300 0.137 0.000 1.392 269 I CB -0.514 37.470 38.000 -0.026 0.000 1.065 269 I HN 0.344 8.513 8.210 0.052 0.072 0.418 270 A N -0.714 122.230 122.820 0.207 0.000 1.897 270 A HA -0.305 nan 4.320 nan 0.000 0.215 270 A C 1.711 179.447 177.584 0.253 0.000 1.181 270 A CA 3.180 55.361 52.037 0.241 0.000 0.620 270 A CB -1.050 18.040 19.000 0.150 0.000 0.821 270 A HN 0.049 8.200 8.150 0.133 0.079 0.443 271 E N -0.783 119.525 120.200 0.181 0.000 2.058 271 E HA -0.374 nan 4.350 nan 0.000 0.194 271 E C 2.928 179.635 176.600 0.178 0.000 0.997 271 E CA 3.081 59.569 56.400 0.146 0.000 0.801 271 E CB 0.002 29.762 29.700 0.101 0.000 0.746 271 E HN -0.035 8.415 8.360 0.150 0.000 0.450 272 N N -1.610 117.224 118.700 0.222 0.000 2.443 272 N HA -0.247 nan 4.740 nan 0.000 0.184 272 N C 0.988 176.655 175.510 0.262 0.000 1.037 272 N CA 2.350 55.541 53.050 0.235 0.000 0.896 272 N CB -0.169 38.496 38.487 0.296 0.000 0.959 272 N HN 0.140 8.654 8.380 0.223 0.000 0.442 273 F N -1.299 118.739 119.950 0.146 0.000 2.619 273 F HA 0.044 nan 4.527 nan 0.000 0.293 273 F C 0.322 176.257 175.800 0.224 0.000 1.119 273 F CA 0.407 58.456 58.000 0.083 0.000 1.445 273 F CB 1.650 40.669 39.000 0.033 0.000 1.119 273 F HN -0.727 7.695 8.300 0.463 0.156 0.573 274 Q N 1.035 120.967 119.800 0.221 0.000 3.179 274 Q HA -0.014 nan 4.340 nan 0.000 0.328 274 Q C -0.797 175.274 176.000 0.119 0.000 1.336 274 Q CA 0.079 55.974 55.803 0.153 0.000 0.939 274 Q CB -1.756 27.061 28.738 0.132 0.000 1.658 274 Q HN -0.221 8.048 8.270 0.257 0.155 0.486 275 V N -7.382 112.578 119.914 0.076 0.000 3.556 275 V HA 0.232 nan 4.120 nan 0.000 0.287 275 V C 0.031 176.121 176.094 -0.006 0.000 1.422 275 V CA 0.117 62.477 62.300 0.100 0.000 1.038 275 V CB 0.610 32.339 31.823 -0.155 0.000 0.850 275 V HN -0.295 7.819 8.190 0.031 0.094 0.437 276 F N 1.681 121.602 119.950 -0.047 0.000 2.843 276 F HA 0.229 nan 4.527 nan 0.000 0.290 276 F C -0.439 175.386 175.800 0.041 0.000 1.221 276 F CA -0.047 57.910 58.000 -0.073 0.000 1.413 276 F CB -1.307 37.572 39.000 -0.201 0.000 1.019 276 F HN -0.250 8.239 8.300 0.315 0.000 0.512 277 D N -1.676 118.928 120.400 0.341 0.000 2.594 277 D HA 0.087 nan 4.640 nan 0.000 0.256 277 D C -0.778 175.760 176.300 0.397 0.000 1.393 277 D CA 0.059 54.231 54.000 0.287 0.000 0.797 277 D CB 0.308 41.222 40.800 0.189 0.000 1.110 277 D HN -0.303 8.295 8.370 0.506 0.076 0.495 278 F N -4.651 115.321 119.950 0.038 0.000 3.122 278 F HA 0.284 nan 4.527 nan 0.000 0.325 278 F C -2.279 173.551 175.800 0.051 0.000 1.162 278 F CA -0.568 57.471 58.000 0.065 0.000 0.876 278 F CB 1.578 40.652 39.000 0.123 0.000 1.429 278 F HN -0.739 7.746 8.300 0.308 0.000 0.484 279 E N -0.700 119.493 120.200 -0.012 0.000 2.390 279 E HA 0.245 nan 4.350 nan 0.000 0.277 279 E C -1.817 174.823 176.600 0.066 0.000 0.939 279 E CA -1.132 55.181 56.400 -0.145 0.000 0.769 279 E CB 3.959 33.639 29.700 -0.033 0.000 1.251 279 E HN -0.158 8.377 8.360 0.292 0.000 0.450 280 L N 1.838 123.029 121.223 -0.052 0.000 2.275 280 L HA 0.176 nan 4.340 nan 0.000 0.288 280 L C -0.197 176.742 176.870 0.115 0.000 1.046 280 L CA -0.384 54.499 54.840 0.071 0.000 0.805 280 L CB 1.457 43.408 42.059 -0.179 0.000 1.193 280 L HN 0.424 8.893 8.230 -0.166 -0.338 0.426 281 S N 6.241 122.074 115.700 0.223 0.000 2.572 281 S HA 0.117 nan 4.470 nan 0.000 0.279 281 S C -0.994 173.642 174.600 0.060 0.000 1.341 281 S CA -1.339 56.927 58.200 0.111 0.000 1.043 281 S CB -0.005 63.258 63.200 0.106 0.000 0.887 281 S HN 0.312 8.881 8.310 0.433 0.000 0.516 282 P HA -0.190 nan 4.420 nan 0.000 0.219 282 P C 1.068 178.365 177.300 -0.005 0.000 1.146 282 P CA 2.456 65.560 63.100 0.006 0.000 0.808 282 P CB 0.068 31.770 31.700 0.003 0.000 0.779 283 E N -1.957 118.245 120.200 0.003 0.000 2.077 283 E HA -0.310 nan 4.350 nan 0.000 0.193 283 E C 2.408 178.987 176.600 -0.035 0.000 0.989 283 E CA 3.605 59.999 56.400 -0.010 0.000 0.800 283 E CB -0.731 28.973 29.700 0.005 0.000 0.746 283 E HN 0.528 8.882 8.360 0.016 0.016 0.452 284 D N 0.569 120.960 120.400 -0.014 0.000 2.104 284 D HA -0.291 nan 4.640 nan 0.000 0.194 284 D C 2.251 178.449 176.300 -0.170 0.000 0.994 284 D CA 3.439 57.400 54.000 -0.065 0.000 0.830 284 D CB -0.352 40.444 40.800 -0.008 0.000 0.959 284 D HN 0.028 8.330 8.370 0.031 0.086 0.452 285 M N -1.369 118.162 119.600 -0.115 0.000 2.082 285 M HA -0.443 nan 4.480 nan 0.000 0.258 285 M C 2.160 178.378 176.300 -0.137 0.000 1.069 285 M CA 3.234 58.471 55.300 -0.106 0.000 1.102 285 M CB -0.747 31.849 32.600 -0.007 0.000 1.336 285 M HN -0.678 7.577 8.290 -0.058 0.000 0.404 286 N N -0.746 117.891 118.700 -0.104 0.000 2.244 286 N HA -0.191 nan 4.740 nan 0.000 0.183 286 N C 2.537 177.927 175.510 -0.199 0.000 1.016 286 N CA 3.132 56.118 53.050 -0.108 0.000 0.866 286 N CB -0.208 38.241 38.487 -0.063 0.000 0.980 286 N HN -0.030 8.232 8.380 -0.075 0.073 0.430 287 T N 3.396 117.801 114.554 -0.248 0.000 2.867 287 T HA -0.158 nan 4.350 nan 0.000 0.268 287 T C 2.558 176.780 174.700 -0.796 0.000 1.057 287 T CA 4.054 65.939 62.100 -0.358 0.000 1.136 287 T CB -0.358 68.378 68.868 -0.220 0.000 0.874 287 T HN 0.206 8.086 8.240 -0.204 0.238 0.466 288 L N 1.302 122.070 121.223 -0.758 0.000 2.127 288 L HA -0.185 nan 4.340 nan 0.000 0.203 288 L C 1.782 178.245 176.870 -0.678 0.000 1.080 288 L CA 3.103 57.344 54.840 -0.997 0.000 0.768 288 L CB -0.256 41.100 42.059 -1.171 0.000 0.924 288 L HN 0.046 7.926 8.230 -0.560 0.014 0.444 289 L N -1.177 119.821 121.223 -0.375 0.000 2.129 289 L HA -0.449 nan 4.340 nan 0.000 0.212 289 L C 2.330 179.179 176.870 -0.033 0.000 1.087 289 L CA 3.306 58.124 54.840 -0.035 0.000 0.757 289 L CB -0.621 41.462 42.059 0.039 0.000 0.896 289 L HN 0.179 8.175 8.230 -0.389 0.000 0.434 290 S N -0.522 115.086 115.700 -0.153 0.000 2.555 290 S HA -0.214 nan 4.470 nan 0.000 0.230 290 S C 1.042 175.726 174.600 0.141 0.000 0.978 290 S CA 2.659 60.840 58.200 -0.032 0.000 0.934 290 S CB -0.307 62.858 63.200 -0.058 0.000 0.766 290 S HN -0.316 7.809 8.310 -0.278 0.018 0.533 291 Y N -0.184 120.161 120.300 0.075 0.000 2.502 291 Y HA 0.033 nan 4.550 nan 0.000 0.295 291 Y C -0.642 175.362 175.900 0.173 0.000 1.193 291 Y CA -2.168 56.008 58.100 0.126 0.000 1.295 291 Y CB -1.723 36.869 38.460 0.221 0.000 1.059 291 Y HN -0.305 7.727 8.280 -0.136 0.166 0.514 292 N N 1.573 120.443 118.700 0.284 0.000 2.380 292 N HA -0.221 nan 4.740 nan 0.000 0.292 292 N C -0.065 175.552 175.510 0.178 0.000 1.302 292 N CA 0.568 53.765 53.050 0.245 0.000 1.007 292 N CB -0.583 38.006 38.487 0.171 0.000 1.408 292 N HN -0.712 7.727 8.380 0.222 0.074 0.487 293 R N 3.170 123.779 120.500 0.183 0.000 2.297 293 R HA 0.007 nan 4.340 nan 0.000 0.197 293 R C -0.113 176.286 176.300 0.164 0.000 0.943 293 R CA 0.049 56.202 56.100 0.087 0.000 1.038 293 R CB 0.205 30.457 30.300 -0.079 0.000 0.957 293 R HN -0.173 8.235 8.270 0.268 0.023 0.484 294 N N -3.721 115.113 118.700 0.224 0.000 2.735 294 N HA -0.299 nan 4.740 nan 0.000 0.248 294 N C -1.075 174.592 175.510 0.261 0.000 1.083 294 N CA 1.156 54.326 53.050 0.201 0.000 0.703 294 N CB -1.450 37.118 38.487 0.134 0.000 1.005 294 N HN -0.324 8.311 8.380 0.255 -0.102 0.550 295 W N 1.446 122.842 121.300 0.160 0.000 2.342 295 W HA 0.049 nan 4.660 nan 0.000 0.310 295 W C -2.135 174.552 176.519 0.278 0.000 1.128 295 W CA -0.848 56.611 57.345 0.190 0.000 1.322 295 W CB 0.507 30.084 29.460 0.196 0.000 1.251 295 W HN 0.349 8.821 8.180 0.518 0.020 0.439 296 R N 6.208 126.588 120.500 -0.201 0.000 2.368 296 R HA 0.147 nan 4.340 nan 0.000 0.302 296 R C -1.153 174.805 176.300 -0.570 0.000 1.002 296 R CA 0.073 55.993 56.100 -0.298 0.000 0.929 296 R CB 1.424 31.574 30.300 -0.251 0.000 1.073 296 R HN 0.147 8.352 8.270 -0.108 0.000 0.464 297 V N 3.024 122.751 119.914 -0.313 0.000 3.263 297 V HA 0.162 nan 4.120 nan 0.000 0.248 297 V C -1.183 175.089 176.094 0.297 0.000 1.145 297 V CA 1.417 63.661 62.300 -0.092 0.000 1.107 297 V CB 2.174 34.020 31.823 0.037 0.000 0.797 297 V HN 0.433 9.054 8.190 -0.128 -0.508 0.467 298 C N 0.666 120.126 119.300 0.266 0.000 2.492 298 C HA 0.383 nan 4.460 nan 0.000 0.284 298 C C -0.758 174.440 174.990 0.346 0.000 1.082 298 C CA -1.075 58.189 59.018 0.411 0.000 1.555 298 C CB -1.507 26.633 27.740 0.666 0.000 1.798 298 C HN -0.186 8.365 8.230 0.134 -0.240 0.413 299 A N 2.935 125.853 122.820 0.163 0.000 2.197 299 A HA 0.225 nan 4.320 nan 0.000 0.210 299 A C -0.414 177.407 177.584 0.396 0.000 1.180 299 A CA 0.508 52.691 52.037 0.245 0.000 0.846 299 A CB 1.167 20.222 19.000 0.090 0.000 0.884 299 A HN 0.374 8.523 8.150 -0.001 0.000 0.487 300 L N -3.023 118.257 121.223 0.094 0.000 3.762 300 L HA -0.366 nan 4.340 nan 0.000 0.460 300 L C 0.362 177.245 176.870 0.022 0.000 1.255 300 L CA 0.330 55.132 54.840 -0.064 0.000 0.783 300 L CB -0.859 40.975 42.059 -0.374 0.000 1.600 300 L HN -0.023 8.198 8.230 -0.016 0.000 0.862 301 M N 0.812 120.381 119.600 -0.052 0.000 2.144 301 M HA -0.266 nan 4.480 nan 0.000 0.260 301 M C 2.006 178.210 176.300 -0.161 0.000 1.067 301 M CA 3.119 58.357 55.300 -0.104 0.000 1.095 301 M CB -1.431 31.110 32.600 -0.098 0.000 1.365 301 M HN 0.297 8.526 8.290 -0.101 0.000 0.406 302 S N 0.176 115.785 115.700 -0.152 0.000 2.420 302 S HA -0.265 nan 4.470 nan 0.000 0.237 302 S C 1.016 175.518 174.600 -0.164 0.000 1.023 302 S CA 2.424 60.533 58.200 -0.150 0.000 0.991 302 S CB -0.568 62.545 63.200 -0.145 0.000 0.792 302 S HN 0.301 8.499 8.310 -0.157 0.018 0.488 303 C N 0.021 119.225 119.300 -0.160 0.000 2.884 303 C HA 0.441 nan 4.460 nan 0.000 0.287 303 C C 1.390 176.208 174.990 -0.287 0.000 1.310 303 C CA -1.862 57.086 59.018 -0.117 0.000 1.725 303 C CB -1.654 26.101 27.740 0.024 0.000 2.060 303 C HN 0.007 8.000 8.230 -0.139 0.154 0.618 304 A N 2.078 124.540 122.820 -0.596 0.000 2.131 304 A HA -0.285 nan 4.320 nan 0.000 0.220 304 A C 0.210 177.565 177.584 -0.383 0.000 1.158 304 A CA 3.162 54.564 52.037 -1.058 0.000 0.665 304 A CB -0.576 18.056 19.000 -0.613 0.000 0.795 304 A HN 0.008 7.748 8.150 -0.406 0.166 0.460 305 S N -5.514 110.090 115.700 -0.161 0.000 2.556 305 S HA -0.100 nan 4.470 nan 0.000 0.216 305 S C 0.323 174.950 174.600 0.045 0.000 0.970 305 S CA -0.537 57.649 58.200 -0.024 0.000 0.912 305 S CB 0.273 63.440 63.200 -0.056 0.000 0.790 305 S HN -0.376 7.791 8.310 -0.180 0.035 0.504 306 H N 5.184 124.233 119.070 -0.035 0.000 2.928 306 H HA -0.028 nan 4.556 nan 0.000 0.338 306 H C 1.421 176.791 175.328 0.071 0.000 1.047 306 H CA 1.000 57.060 56.048 0.021 0.000 1.435 306 H CB 1.772 31.561 29.762 0.046 0.000 1.428 306 H HN -0.293 7.842 8.280 0.065 0.184 0.590 307 K N 5.351 125.945 120.400 0.323 0.000 2.218 307 K HA -0.250 nan 4.320 nan 0.000 0.205 307 K C 0.090 176.834 176.600 0.241 0.000 1.046 307 K CA 2.554 58.987 56.287 0.245 0.000 0.933 307 K CB -0.242 32.347 32.500 0.149 0.000 0.728 307 K HN 0.491 8.792 8.250 0.085 0.000 0.454 308 D N -2.003 118.553 120.400 0.259 0.000 2.501 308 D HA 0.067 nan 4.640 nan 0.000 0.226 308 D C -1.250 174.943 176.300 -0.177 0.000 1.198 308 D CA -0.496 53.507 54.000 0.004 0.000 0.830 308 D CB 0.315 41.110 40.800 -0.008 0.000 1.014 308 D HN -0.679 7.928 8.370 0.490 0.057 0.496 309 Y N 3.271 123.447 120.300 -0.206 0.000 2.620 309 Y HA -0.152 nan 4.550 nan 0.000 0.330 309 Y C -1.057 174.587 175.900 -0.426 0.000 1.186 309 Y CA -0.766 57.133 58.100 -0.334 0.000 1.467 309 Y CB 1.872 40.156 38.460 -0.293 0.000 1.262 309 Y HN -0.531 7.702 8.280 0.187 0.160 0.550 310 P HA -0.041 nan 4.420 nan 0.000 0.230 310 P C -0.995 175.845 177.300 -0.767 0.000 1.168 310 P CA 1.440 63.930 63.100 -1.017 0.000 0.793 310 P CB 0.283 31.277 31.700 -1.178 0.000 0.851 311 F N -3.392 116.029 119.950 -0.883 0.000 2.645 311 F HA 0.200 nan 4.527 nan 0.000 0.300 311 F C 0.042 175.814 175.800 -0.046 0.000 1.115 311 F CA -1.618 56.134 58.000 -0.414 0.000 1.355 311 F CB -1.407 37.362 39.000 -0.385 0.000 1.026 311 F HN -0.208 6.739 8.300 -2.190 0.040 0.536 312 H N -2.487 116.703 119.070 0.201 0.000 2.544 312 H HA 0.063 nan 4.556 nan 0.000 0.269 312 H C 0.472 175.871 175.328 0.118 0.000 0.970 312 H CA 0.544 56.720 56.048 0.214 0.000 1.219 312 H CB 0.480 30.369 29.762 0.213 0.000 1.421 312 H HN -0.085 8.140 8.280 0.003 0.056 0.555 313 E N 0.094 120.394 120.200 0.168 0.000 2.373 313 E HA 0.049 nan 4.350 nan 0.000 0.263 313 E C 0.243 176.919 176.600 0.126 0.000 1.073 313 E CA -0.562 55.886 56.400 0.080 0.000 0.894 313 E CB 1.306 30.975 29.700 -0.053 0.000 1.008 313 E HN -0.544 7.857 8.360 0.114 0.027 0.420 314 E N 5.645 125.931 120.200 0.143 0.000 2.058 314 E HA -0.270 nan 4.350 nan 0.000 0.194 314 E C -0.601 176.177 176.600 0.297 0.000 0.997 314 E CA 2.349 58.879 56.400 0.216 0.000 0.801 314 E CB 0.529 30.387 29.700 0.264 0.000 0.746 314 E HN 0.516 8.946 8.360 0.116 0.000 0.450 315 Y N 0.000 120.374 120.300 0.124 0.000 2.660 315 Y HA 0.000 nan 4.550 nan 0.000 0.201 315 Y CA 0.000 58.173 58.100 0.122 0.000 1.940 315 Y CB 0.000 38.494 38.460 0.057 0.000 1.050 315 Y HN 0.000 8.351 8.280 0.118 0.000 0.758