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 1wq3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MASSNLIKQL QERGLVAQVT DEEALAERLA QGPIALVCGF DPTADSLHLG DATA SEQUENCE HLVPLLCLKR FQQAGHKPVA LVGGATGLIG DPSFKAAERK LNTEETVQEW DATA SEQUENCE VDKIRKQVAP FLDFDCGENS AIAANNYDWF GNMNVLTFLR DIGKHFSVNQ DATA SEQUENCE MINKEAVKQR LNREDQGISF TEFSYNLLQG YDFACLNKQY GVVLCIGGSD DATA SEQUENCE QWGNITSGID LTRRLHQNQV FGLTVPLITK ADGTKFGKTE GGAVWLDPKK DATA SEQUENCE TSPYKFYQFW INTADADVYR FLKFFTFMSI EEINALEEED KNSGKAPRAQ DATA SEQUENCE YVLAEQVTRL VHGEEGLQAA KR 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 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.608 32.600 0.012 0.000 1.302 2 A N 1.090 123.915 122.820 0.009 0.000 2.466 2 A HA 0.543 4.863 4.320 -0.000 0.000 0.238 2 A C 0.111 177.698 177.584 0.005 0.000 1.074 2 A CA 0.377 52.419 52.037 0.007 0.000 0.774 2 A CB 0.428 19.433 19.000 0.008 0.000 1.015 2 A HN 0.606 nan 8.150 nan 0.000 0.498 3 S N 0.131 115.833 115.700 0.003 0.000 2.605 3 S HA 0.483 4.953 4.470 -0.000 0.000 0.308 3 S C -0.125 174.474 174.600 -0.001 0.000 1.113 3 S CA -0.323 57.877 58.200 -0.001 0.000 1.049 3 S CB 0.956 64.156 63.200 -0.001 0.000 1.001 3 S HN 1.085 nan 8.310 nan 0.000 0.480 4 S N 2.827 118.526 115.700 -0.002 0.000 2.564 4 S HA 0.195 4.664 4.470 -0.000 0.000 0.278 4 S C 1.161 175.757 174.600 -0.007 0.000 1.333 4 S CA -0.509 57.693 58.200 0.004 0.000 1.048 4 S CB 0.140 63.352 63.200 0.020 0.000 0.900 4 S HN 0.855 nan 8.310 nan 0.000 0.505 5 N N 4.486 123.180 118.700 -0.010 0.000 2.230 5 N HA -0.023 4.717 4.740 -0.000 0.000 0.202 5 N C 1.280 176.769 175.510 -0.035 0.000 1.119 5 N CA -0.162 52.876 53.050 -0.019 0.000 0.851 5 N CB -0.222 38.255 38.487 -0.017 0.000 0.990 5 N HN 0.495 nan 8.380 nan 0.000 0.497 6 L N 1.368 122.565 121.223 -0.044 0.000 2.042 6 L HA 0.025 4.365 4.340 -0.000 0.000 0.210 6 L C 1.988 178.791 176.870 -0.111 0.000 1.076 6 L CA 1.436 56.215 54.840 -0.101 0.000 0.749 6 L CB -0.466 41.509 42.059 -0.140 0.000 0.893 6 L HN 0.081 nan 8.230 nan 0.000 0.432 7 I N -0.888 119.646 120.570 -0.059 0.000 2.226 7 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 7 I C 2.373 178.476 176.117 -0.024 0.000 1.100 7 I CA 1.003 62.290 61.300 -0.022 0.000 1.374 7 I CB -0.397 37.609 38.000 0.010 0.000 1.057 7 I HN 0.176 nan 8.210 nan 0.000 0.413 8 K N 0.964 121.349 120.400 -0.025 0.000 2.032 8 K HA -0.194 4.125 4.320 -0.000 0.000 0.209 8 K C 2.119 178.702 176.600 -0.029 0.000 1.048 8 K CA 1.509 57.783 56.287 -0.020 0.000 0.927 8 K CB -0.363 32.126 32.500 -0.018 0.000 0.712 8 K HN 0.359 nan 8.250 nan 0.000 0.441 9 Q N -0.152 119.622 119.800 -0.043 0.000 2.124 9 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 9 Q C 2.033 178.000 176.000 -0.055 0.000 0.977 9 Q CA 1.296 57.069 55.803 -0.050 0.000 0.850 9 Q CB -0.149 28.551 28.738 -0.063 0.000 0.901 9 Q HN 0.262 nan 8.270 nan 0.000 0.429 10 L N 0.113 121.297 121.223 -0.066 0.000 2.109 10 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 10 L C 2.410 179.270 176.870 -0.018 0.000 1.086 10 L CA 0.973 55.781 54.840 -0.053 0.000 0.760 10 L CB -0.317 41.709 42.059 -0.056 0.000 0.910 10 L HN 0.263 nan 8.230 nan 0.000 0.437 11 Q N 0.222 120.015 119.800 -0.012 0.000 2.096 11 Q HA -0.237 4.103 4.340 -0.000 0.000 0.204 11 Q C 2.058 178.061 176.000 0.005 0.000 0.982 11 Q CA 1.717 57.520 55.803 0.000 0.000 0.850 11 Q CB -0.025 28.712 28.738 -0.002 0.000 0.901 11 Q HN 0.514 nan 8.270 nan 0.000 0.422 12 E N 0.049 120.245 120.200 -0.007 0.000 2.209 12 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 12 E C 1.704 178.302 176.600 -0.004 0.000 0.993 12 E CA 0.629 57.024 56.400 -0.009 0.000 0.819 12 E CB -0.030 29.659 29.700 -0.019 0.000 0.745 12 E HN 0.230 nan 8.360 nan 0.000 0.477 13 R N -0.290 120.212 120.500 0.003 0.000 2.299 13 R HA 0.038 4.378 4.340 -0.000 0.000 0.197 13 R C 0.968 177.339 176.300 0.118 0.000 0.971 13 R CA 0.583 56.694 56.100 0.018 0.000 1.030 13 R CB 0.412 30.713 30.300 0.001 0.000 0.932 13 R HN 0.252 nan 8.270 nan 0.000 0.477 14 G N 1.283 110.150 108.800 0.112 0.000 2.160 14 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.244 14 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.244 14 G C 0.397 175.390 174.900 0.155 0.000 1.022 14 G CA -0.090 45.121 45.100 0.186 0.000 0.741 14 G HN 0.317 nan 8.290 nan 0.000 0.508 15 L N -0.455 120.800 121.223 0.053 0.000 2.667 15 L HA 0.295 4.635 4.340 -0.000 0.000 0.232 15 L C 0.474 177.312 176.870 -0.053 0.000 1.138 15 L CA 0.016 54.824 54.840 -0.052 0.000 0.921 15 L CB 0.781 42.816 42.059 -0.040 0.000 1.180 15 L HN 0.136 nan 8.230 nan 0.000 0.487 16 V N 0.041 119.939 119.914 -0.027 0.000 2.350 16 V HA 0.372 4.492 4.120 -0.000 0.000 0.285 16 V C 0.867 176.934 176.094 -0.045 0.000 1.014 16 V CA -0.074 62.217 62.300 -0.014 0.000 0.831 16 V CB 1.251 33.083 31.823 0.014 0.000 1.000 16 V HN 0.206 nan 8.190 nan 0.000 0.433 17 A N 4.501 127.280 122.820 -0.068 0.000 1.850 17 A HA 0.189 4.509 4.320 -0.000 0.000 0.212 17 A C 0.803 178.297 177.584 -0.150 0.000 1.208 17 A CA 0.833 52.804 52.037 -0.110 0.000 0.609 17 A CB 0.139 19.063 19.000 -0.126 0.000 0.860 17 A HN 0.739 nan 8.150 nan 0.000 0.448 18 Q N -1.753 117.954 119.800 -0.156 0.000 2.421 18 Q HA 0.622 4.961 4.340 -0.000 0.000 0.280 18 Q C -1.689 174.319 176.000 0.013 0.000 1.085 18 Q CA -0.582 55.048 55.803 -0.289 0.000 0.807 18 Q CB 2.829 31.005 28.738 -0.937 0.000 1.405 18 Q HN 0.284 nan 8.270 nan 0.000 0.419 19 V N 0.633 120.612 119.914 0.109 0.000 2.851 19 V HA 0.558 4.678 4.120 -0.000 0.000 0.307 19 V C -0.978 175.367 176.094 0.418 0.000 1.129 19 V CA -0.400 62.084 62.300 0.307 0.000 0.932 19 V CB 2.299 34.226 31.823 0.173 0.000 1.024 19 V HN 0.923 nan 8.190 nan 0.000 0.426 20 T N 2.002 116.848 114.554 0.486 0.000 2.832 20 T HA 0.327 4.677 4.350 -0.000 0.000 0.296 20 T C 0.183 175.090 174.700 0.345 0.000 0.968 20 T CA 0.231 62.567 62.100 0.392 0.000 1.107 20 T CB 0.768 69.773 68.868 0.228 0.000 0.916 20 T HN 1.073 nan 8.240 nan 0.000 0.517 21 D N 1.494 122.052 120.400 0.264 0.000 2.886 21 D HA -0.196 4.444 4.640 -0.000 0.000 0.221 21 D C 0.947 177.374 176.300 0.212 0.000 1.227 21 D CA 0.977 55.119 54.000 0.237 0.000 0.746 21 D CB -0.488 40.484 40.800 0.287 0.000 0.935 21 D HN 0.990 nan 8.370 nan 0.000 0.399 22 E N 0.802 121.087 120.200 0.143 0.000 2.130 22 E HA -0.273 4.077 4.350 -0.000 0.000 0.196 22 E C 1.653 178.274 176.600 0.035 0.000 0.998 22 E CA 1.537 57.985 56.400 0.080 0.000 0.806 22 E CB 0.047 29.787 29.700 0.065 0.000 0.738 22 E HN 0.716 nan 8.360 nan 0.000 0.459 23 E N 0.019 120.250 120.200 0.052 0.000 2.031 23 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 23 E C 1.972 178.585 176.600 0.020 0.000 0.994 23 E CA 1.253 57.672 56.400 0.032 0.000 0.800 23 E CB -0.241 29.485 29.700 0.043 0.000 0.752 23 E HN 0.336 nan 8.360 nan 0.000 0.447 24 A N 0.905 123.769 122.820 0.073 0.000 1.969 24 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 24 A C 2.116 179.599 177.584 -0.169 0.000 1.169 24 A CA 1.186 53.276 52.037 0.089 0.000 0.635 24 A CB -0.551 18.634 19.000 0.309 0.000 0.810 24 A HN 0.408 nan 8.150 nan 0.000 0.445 25 L N -0.232 120.764 121.223 -0.378 0.000 2.027 25 L HA 0.024 4.364 4.340 -0.000 0.000 0.206 25 L C 2.595 179.238 176.870 -0.378 0.000 1.074 25 L CA 2.186 56.522 54.840 -0.839 0.000 0.745 25 L CB -0.900 40.818 42.059 -0.569 0.000 0.898 25 L HN 0.300 nan 8.230 nan 0.000 0.433 26 A N -0.866 121.848 122.820 -0.177 0.000 1.933 26 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 26 A C 2.183 179.724 177.584 -0.071 0.000 1.175 26 A CA 1.826 53.809 52.037 -0.091 0.000 0.628 26 A CB -0.586 18.388 19.000 -0.043 0.000 0.814 26 A HN 0.628 nan 8.150 nan 0.000 0.444 27 E N -1.059 119.099 120.200 -0.070 0.000 2.072 27 E HA -0.176 4.174 4.350 -0.000 0.000 0.190 27 E C 2.286 178.864 176.600 -0.037 0.000 0.982 27 E CA 1.062 57.443 56.400 -0.032 0.000 0.803 27 E CB -0.097 29.598 29.700 -0.007 0.000 0.755 27 E HN 0.474 nan 8.360 nan 0.000 0.453 28 R N 1.285 121.728 120.500 -0.094 0.000 2.081 28 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 28 R C 2.021 178.301 176.300 -0.033 0.000 1.131 28 R CA 1.268 57.326 56.100 -0.070 0.000 0.960 28 R CB -0.567 29.631 30.300 -0.170 0.000 0.856 28 R HN 0.149 nan 8.270 nan 0.000 0.436 29 L N -0.220 120.966 121.223 -0.062 0.000 2.201 29 L HA -0.022 4.318 4.340 -0.000 0.000 0.212 29 L C 2.328 179.266 176.870 0.113 0.000 1.105 29 L CA 1.204 56.071 54.840 0.044 0.000 0.775 29 L CB -0.501 41.562 42.059 0.007 0.000 0.913 29 L HN 0.302 nan 8.230 nan 0.000 0.440 30 A N -0.787 122.060 122.820 0.046 0.000 2.119 30 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 30 A C 2.173 179.781 177.584 0.040 0.000 1.152 30 A CA 0.725 52.787 52.037 0.042 0.000 0.708 30 A CB -0.215 18.796 19.000 0.018 0.000 0.805 30 A HN 0.422 nan 8.150 nan 0.000 0.460 31 Q N -0.967 118.858 119.800 0.042 0.000 2.224 31 Q HA 0.264 4.604 4.340 -0.000 0.000 0.203 31 Q C 0.927 176.954 176.000 0.046 0.000 0.970 31 Q CA 0.801 56.628 55.803 0.039 0.000 0.865 31 Q CB 0.040 28.802 28.738 0.040 0.000 0.922 31 Q HN 0.712 nan 8.270 nan 0.000 0.445 32 G N -0.460 108.383 108.800 0.071 0.000 2.337 32 G HA2 0.161 4.121 3.960 -0.000 0.000 0.298 32 G HA3 0.161 4.121 3.960 -0.000 0.000 0.298 32 G C -3.128 171.842 174.900 0.116 0.000 1.335 32 G CA -1.311 43.826 45.100 0.062 0.000 0.875 32 G HN -0.237 nan 8.290 nan 0.000 0.579 33 P HA 0.448 nan 4.420 nan 0.000 0.268 33 P C -0.009 177.436 177.300 0.241 0.000 1.204 33 P CA -0.043 63.127 63.100 0.117 0.000 0.768 33 P CB 0.569 32.266 31.700 -0.004 0.000 0.842 34 I N -0.849 119.979 120.570 0.431 0.000 2.910 34 I HA 0.861 5.031 4.170 -0.000 0.000 0.310 34 I C -0.638 175.574 176.117 0.158 0.000 1.043 34 I CA -1.688 59.735 61.300 0.205 0.000 1.053 34 I CB 2.223 40.288 38.000 0.107 0.000 1.242 34 I HN 0.171 nan 8.210 nan 0.000 0.452 35 A N 4.414 127.290 122.820 0.093 0.000 2.290 35 A HA 0.799 5.119 4.320 -0.000 0.000 0.310 35 A C -0.417 177.174 177.584 0.012 0.000 1.202 35 A CA -0.579 51.491 52.037 0.054 0.000 0.837 35 A CB 0.528 19.568 19.000 0.065 0.000 1.139 35 A HN 0.840 nan 8.150 nan 0.000 0.509 36 L N 1.053 122.245 121.223 -0.052 0.000 2.303 36 L HA 0.997 5.337 4.340 -0.000 0.000 0.256 36 L C -0.894 175.882 176.870 -0.157 0.000 1.034 36 L CA -1.067 53.681 54.840 -0.154 0.000 0.832 36 L CB 1.829 43.683 42.059 -0.342 0.000 1.403 36 L HN 0.547 nan 8.230 nan 0.000 0.419 37 V N 0.391 120.170 119.914 -0.226 0.000 2.925 37 V HA 0.710 4.830 4.120 -0.000 0.000 0.311 37 V C -1.327 174.632 176.094 -0.225 0.000 1.104 37 V CA -0.391 61.797 62.300 -0.187 0.000 0.954 37 V CB 1.959 33.674 31.823 -0.181 0.000 1.022 37 V HN 1.081 nan 8.190 nan 0.000 0.427 38 C N 4.542 123.744 119.300 -0.162 0.000 2.547 38 C HA 0.975 5.435 4.460 -0.000 0.000 0.313 38 C C 0.328 175.101 174.990 -0.363 0.000 1.191 38 C CA 0.395 59.257 59.018 -0.260 0.000 1.474 38 C CB 0.589 28.215 27.740 -0.189 0.000 2.081 38 C HN 1.336 nan 8.230 nan 0.000 0.476 39 G N 3.136 111.601 108.800 -0.559 0.000 2.498 39 G HA2 0.841 4.801 3.960 -0.000 0.000 0.312 39 G HA3 0.841 4.801 3.960 -0.000 0.000 0.312 39 G C -1.628 172.733 174.900 -0.898 0.000 1.230 39 G CA -0.380 44.423 45.100 -0.495 0.000 0.968 39 G HN 0.618 nan 8.290 nan 0.000 0.481 40 F N -0.043 119.922 119.950 0.024 0.000 2.547 40 F HA 0.387 4.914 4.527 -0.000 0.000 0.316 40 F C -0.557 175.250 175.800 0.013 0.000 1.121 40 F CA -0.986 57.002 58.000 -0.020 0.000 0.911 40 F CB 2.632 41.561 39.000 -0.118 0.000 1.179 40 F HN 0.172 nan 8.300 nan 0.000 0.443 41 D N 3.817 124.319 120.400 0.169 0.000 2.177 41 D HA 0.264 4.904 4.640 -0.000 0.000 0.247 41 D C -2.275 174.121 176.300 0.161 0.000 1.063 41 D CA -1.777 52.331 54.000 0.180 0.000 0.867 41 D CB 1.494 42.422 40.800 0.214 0.000 1.168 41 D HN 0.156 nan 8.370 nan 0.000 0.445 42 P HA 0.037 nan 4.420 nan 0.000 0.252 42 P C 0.364 177.901 177.300 0.394 0.000 1.727 42 P CA -0.043 63.216 63.100 0.264 0.000 1.134 42 P CB 0.187 32.071 31.700 0.307 0.000 1.876 43 T N 0.430 115.136 114.554 0.253 0.000 3.060 43 T HA 0.426 4.776 4.350 -0.000 0.000 0.249 43 T C 0.497 175.228 174.700 0.052 0.000 1.079 43 T CA 0.395 62.665 62.100 0.284 0.000 1.013 43 T CB 0.049 69.056 68.868 0.231 0.000 0.975 43 T HN 0.429 nan 8.240 nan 0.000 0.518 44 A N 0.805 123.410 122.820 -0.359 0.000 2.557 44 A HA 0.552 4.872 4.320 -0.000 0.000 0.292 44 A C -0.574 176.169 177.584 -1.403 0.000 1.139 44 A CA -0.075 51.301 52.037 -1.102 0.000 0.665 44 A CB 0.369 19.225 19.000 -0.241 0.000 1.285 44 A HN 0.250 nan 8.150 nan 0.000 0.433 45 D N 0.077 119.568 120.400 -1.515 0.000 2.319 45 D HA 0.305 4.945 4.640 -0.000 0.000 0.230 45 D C 0.264 176.299 176.300 -0.441 0.000 1.094 45 D CA 0.835 54.263 54.000 -0.955 0.000 0.856 45 D CB 0.310 40.712 40.800 -0.663 0.000 0.915 45 D HN 0.595 nan 8.370 nan 0.000 0.517 46 S N -0.960 114.530 115.700 -0.350 0.000 2.567 46 S HA 0.481 4.951 4.470 -0.000 0.000 0.270 46 S C -1.082 173.598 174.600 0.132 0.000 1.152 46 S CA -0.946 57.197 58.200 -0.094 0.000 0.835 46 S CB 0.575 63.718 63.200 -0.096 0.000 1.115 46 S HN 0.104 nan 8.310 nan 0.000 0.459 47 L N 2.996 124.268 121.223 0.081 0.000 2.468 47 L HA 0.605 4.945 4.340 -0.000 0.000 0.254 47 L C 0.354 177.449 176.870 0.376 0.000 1.171 47 L CA -0.643 54.224 54.840 0.044 0.000 0.809 47 L CB 0.657 42.610 42.059 -0.177 0.000 1.155 47 L HN 0.970 nan 8.230 nan 0.000 0.473 48 H N -2.344 117.002 119.070 0.460 0.000 3.048 48 H HA 0.388 4.944 4.556 -0.000 0.000 0.296 48 H C 0.355 175.696 175.328 0.022 0.000 1.508 48 H CA -0.943 55.135 56.048 0.050 0.000 1.250 48 H CB 0.451 29.911 29.762 -0.503 0.000 1.896 48 H HN 0.305 nan 8.280 nan 0.000 0.604 49 L N -0.140 121.180 121.223 0.162 0.000 2.261 49 L HA -0.038 4.302 4.340 -0.000 0.000 0.216 49 L C 2.285 179.313 176.870 0.263 0.000 1.114 49 L CA 1.512 56.445 54.840 0.155 0.000 0.777 49 L CB -0.633 41.289 42.059 -0.229 0.000 0.910 49 L HN 0.978 nan 8.230 nan 0.000 0.440 50 G N -1.359 107.570 108.800 0.216 0.000 2.509 50 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.218 50 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.218 50 G C 0.971 175.771 174.900 -0.166 0.000 1.124 50 G CA 0.340 45.463 45.100 0.039 0.000 0.776 50 G HN 0.521 nan 8.290 nan 0.000 0.547 51 H N -1.341 117.756 119.070 0.046 0.000 2.551 51 H HA 0.276 4.832 4.556 -0.000 0.000 0.271 51 H C 1.949 177.369 175.328 0.153 0.000 0.984 51 H CA -0.393 55.716 56.048 0.102 0.000 1.164 51 H CB 0.570 30.356 29.762 0.041 0.000 1.437 51 H HN 0.234 nan 8.280 nan 0.000 0.550 52 L N 0.318 121.704 121.223 0.272 0.000 2.072 52 L HA -0.092 4.248 4.340 -0.000 0.000 0.205 52 L C 1.900 178.905 176.870 0.226 0.000 1.079 52 L CA 1.112 56.119 54.840 0.278 0.000 0.752 52 L CB -0.335 42.019 42.059 0.492 0.000 0.906 52 L HN 0.104 nan 8.230 nan 0.000 0.436 53 V N 0.650 120.657 119.914 0.155 0.000 2.295 53 V HA -0.182 3.938 4.120 -0.000 0.000 0.246 53 V C -0.195 175.894 176.094 -0.008 0.000 1.049 53 V CA 2.207 64.450 62.300 -0.094 0.000 1.024 53 V CB -1.689 29.931 31.823 -0.338 0.000 0.648 53 V HN 0.367 nan 8.190 nan 0.000 0.447 54 P HA -0.136 nan 4.420 nan 0.000 0.217 54 P C 2.050 179.459 177.300 0.182 0.000 1.150 54 P CA 1.350 64.504 63.100 0.089 0.000 0.832 54 P CB -0.033 31.716 31.700 0.082 0.000 0.787 55 L N -0.893 120.487 121.223 0.262 0.000 2.017 55 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 55 L C 2.253 179.212 176.870 0.148 0.000 1.073 55 L CA 1.673 56.641 54.840 0.214 0.000 0.745 55 L CB -0.701 41.287 42.059 -0.118 0.000 0.894 55 L HN -0.048 nan 8.230 nan 0.000 0.432 56 L N -1.353 119.957 121.223 0.145 0.000 2.141 56 L HA -0.273 4.067 4.340 -0.000 0.000 0.209 56 L C 2.789 179.797 176.870 0.229 0.000 1.094 56 L CA 0.809 55.797 54.840 0.247 0.000 0.763 56 L CB -0.697 41.486 42.059 0.207 0.000 0.908 56 L HN 0.448 nan 8.230 nan 0.000 0.437 57 C N 0.046 119.437 119.300 0.151 0.000 2.435 57 C HA -0.128 4.332 4.460 -0.000 0.000 0.279 57 C C 2.733 177.923 174.990 0.333 0.000 1.321 57 C CA 0.522 59.650 59.018 0.183 0.000 1.752 57 C CB -0.582 27.235 27.740 0.129 0.000 1.959 57 C HN 0.490 nan 8.230 nan 0.000 0.500 58 L N 1.543 122.922 121.223 0.259 0.000 2.083 58 L HA -0.090 4.250 4.340 -0.000 0.000 0.209 58 L C 2.499 179.545 176.870 0.292 0.000 1.083 58 L CA 2.154 57.137 54.840 0.239 0.000 0.752 58 L CB -0.903 41.261 42.059 0.175 0.000 0.899 58 L HN 0.357 nan 8.230 nan 0.000 0.433 59 K N -0.749 119.831 120.400 0.299 0.000 2.097 59 K HA -0.163 4.157 4.320 -0.000 0.000 0.205 59 K C 2.224 179.038 176.600 0.356 0.000 1.050 59 K CA 1.166 57.636 56.287 0.306 0.000 0.938 59 K CB -0.041 32.677 32.500 0.364 0.000 0.718 59 K HN 0.289 nan 8.250 nan 0.000 0.442 60 R N -0.582 120.159 120.500 0.401 0.000 2.096 60 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 60 R C 2.185 178.575 176.300 0.149 0.000 1.127 60 R CA 1.633 57.908 56.100 0.293 0.000 0.968 60 R CB -0.336 30.011 30.300 0.077 0.000 0.861 60 R HN 0.174 nan 8.270 nan 0.000 0.440 61 F N 1.030 121.070 119.950 0.151 0.000 2.113 61 F HA -0.198 4.329 4.527 -0.000 0.000 0.297 61 F C 2.862 178.774 175.800 0.187 0.000 1.103 61 F CA 1.542 59.643 58.000 0.168 0.000 1.248 61 F CB -0.268 38.791 39.000 0.098 0.000 0.999 61 F HN 0.060 nan 8.300 nan 0.000 0.475 62 Q N 0.174 120.160 119.800 0.310 0.000 2.096 62 Q HA -0.274 4.066 4.340 -0.000 0.000 0.204 62 Q C 2.106 178.166 176.000 0.100 0.000 0.982 62 Q CA 1.775 57.680 55.803 0.170 0.000 0.850 62 Q CB -0.188 28.611 28.738 0.102 0.000 0.901 62 Q HN 0.483 nan 8.270 nan 0.000 0.422 63 Q N -0.900 118.965 119.800 0.108 0.000 2.291 63 Q HA -0.077 4.263 4.340 -0.000 0.000 0.205 63 Q C 1.510 177.527 176.000 0.028 0.000 0.970 63 Q CA 0.961 56.799 55.803 0.059 0.000 0.876 63 Q CB 0.047 28.838 28.738 0.089 0.000 0.935 63 Q HN 0.434 nan 8.270 nan 0.000 0.455 64 A N -0.442 122.400 122.820 0.036 0.000 2.259 64 A HA 0.297 4.617 4.320 -0.000 0.000 0.208 64 A C 1.350 178.837 177.584 -0.162 0.000 1.201 64 A CA 0.788 52.811 52.037 -0.023 0.000 0.824 64 A CB -0.142 18.863 19.000 0.008 0.000 0.838 64 A HN 0.440 nan 8.150 nan 0.000 0.485 65 G N -1.562 107.155 108.800 -0.138 0.000 2.179 65 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.220 65 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.220 65 G C 0.122 174.854 174.900 -0.280 0.000 0.990 65 G CA 0.159 45.125 45.100 -0.223 0.000 0.646 65 G HN 0.644 nan 8.290 nan 0.000 0.517 66 H N 0.013 119.134 119.070 0.084 0.000 2.499 66 H HA 0.531 5.087 4.556 -0.000 0.000 0.352 66 H C 0.116 175.482 175.328 0.062 0.000 1.237 66 H CA -0.013 56.095 56.048 0.101 0.000 1.343 66 H CB 1.298 31.183 29.762 0.205 0.000 1.578 66 H HN 0.218 nan 8.280 nan 0.000 0.577 67 K N 2.745 123.244 120.400 0.166 0.000 2.293 67 K HA 0.256 4.576 4.320 -0.000 0.000 0.267 67 K C -2.717 173.889 176.600 0.011 0.000 1.010 67 K CA -1.851 54.463 56.287 0.045 0.000 0.875 67 K CB 0.984 33.490 32.500 0.010 0.000 1.106 67 K HN 0.313 nan 8.250 nan 0.000 0.450 68 P HA 0.132 nan 4.420 nan 0.000 0.292 68 P C -0.858 176.375 177.300 -0.111 0.000 1.287 68 P CA -0.527 62.543 63.100 -0.050 0.000 0.800 68 P CB 1.548 33.242 31.700 -0.010 0.000 0.945 69 V N 3.440 123.304 119.914 -0.085 0.000 2.384 69 V HA 0.517 4.637 4.120 -0.000 0.000 0.287 69 V C 0.500 176.597 176.094 0.005 0.000 1.020 69 V CA -0.718 61.533 62.300 -0.083 0.000 0.850 69 V CB 1.241 33.018 31.823 -0.077 0.000 0.987 69 V HN 0.690 nan 8.190 nan 0.000 0.436 70 A N 6.273 129.135 122.820 0.070 0.000 2.280 70 A HA 0.697 5.017 4.320 -0.000 0.000 0.320 70 A C -0.620 177.091 177.584 0.212 0.000 1.366 70 A CA -0.298 51.861 52.037 0.204 0.000 0.938 70 A CB 0.282 19.435 19.000 0.256 0.000 1.157 70 A HN 0.890 nan 8.150 nan 0.000 0.536 71 L N 4.005 125.342 121.223 0.190 0.000 2.312 71 L HA 0.670 5.010 4.340 -0.000 0.000 0.281 71 L C -0.934 176.070 176.870 0.223 0.000 1.070 71 L CA -0.433 54.514 54.840 0.178 0.000 0.805 71 L CB 1.436 43.577 42.059 0.136 0.000 1.174 71 L HN 0.373 nan 8.230 nan 0.000 0.434 72 V N 4.159 124.184 119.914 0.184 0.000 2.448 72 V HA 0.391 4.511 4.120 -0.000 0.000 0.295 72 V C 0.764 176.929 176.094 0.118 0.000 1.025 72 V CA -0.470 61.938 62.300 0.179 0.000 0.859 72 V CB 1.498 33.407 31.823 0.144 0.000 0.988 72 V HN 0.903 nan 8.190 nan 0.000 0.431 73 G N 3.081 111.958 108.800 0.127 0.000 3.008 73 G HA2 0.316 4.276 3.960 -0.000 0.000 0.272 73 G HA3 0.316 4.276 3.960 -0.000 0.000 0.272 73 G C 1.109 176.067 174.900 0.097 0.000 0.764 73 G CA 0.352 45.514 45.100 0.103 0.000 2.029 73 G HN 1.016 nan 8.290 nan 0.000 0.587 74 G N 1.141 109.987 108.800 0.076 0.000 2.450 74 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.220 74 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.220 74 G C 1.607 176.619 174.900 0.187 0.000 1.130 74 G CA 1.441 46.592 45.100 0.084 0.000 0.760 74 G HN 0.706 nan 8.290 nan 0.000 0.557 75 A N 0.361 123.280 122.820 0.165 0.000 1.942 75 A HA 0.169 4.489 4.320 -0.000 0.000 0.209 75 A C 2.557 180.142 177.584 0.001 0.000 1.214 75 A CA 1.855 53.967 52.037 0.125 0.000 0.686 75 A CB -0.653 18.370 19.000 0.039 0.000 0.871 75 A HN 0.363 nan 8.150 nan 0.000 0.460 76 T N -1.963 112.573 114.554 -0.030 0.000 2.881 76 T HA -0.008 4.341 4.350 -0.000 0.000 0.270 76 T C 1.744 176.557 174.700 0.187 0.000 1.068 76 T CA 1.351 63.414 62.100 -0.061 0.000 1.131 76 T CB -0.682 68.078 68.868 -0.181 0.000 0.871 76 T HN 0.404 nan 8.240 nan 0.000 0.479 77 G N 0.910 109.809 108.800 0.166 0.000 2.598 77 G HA2 0.110 4.070 3.960 -0.000 0.000 0.215 77 G HA3 0.110 4.070 3.960 -0.000 0.000 0.215 77 G C 1.269 176.251 174.900 0.137 0.000 1.131 77 G CA 0.057 45.270 45.100 0.187 0.000 0.785 77 G HN 0.534 nan 8.290 nan 0.000 0.539 78 L N 0.063 121.343 121.223 0.095 0.000 2.592 78 L HA 0.251 4.591 4.340 -0.000 0.000 0.227 78 L C 1.796 178.700 176.870 0.056 0.000 1.127 78 L CA -0.175 54.699 54.840 0.056 0.000 0.884 78 L CB 0.126 42.213 42.059 0.048 0.000 1.065 78 L HN 0.122 nan 8.230 nan 0.000 0.457 79 I N -0.909 119.720 120.570 0.097 0.000 3.366 79 I HA 0.322 4.492 4.170 -0.000 0.000 0.267 79 I C 0.920 177.140 176.117 0.171 0.000 1.149 79 I CA 0.826 62.196 61.300 0.116 0.000 1.436 79 I CB -0.592 37.461 38.000 0.089 0.000 1.379 79 I HN 0.106 nan 8.210 nan 0.000 0.460 80 G N 3.179 112.127 108.800 0.246 0.000 3.434 80 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.686 80 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.686 80 G C -0.687 174.027 174.900 -0.309 0.000 1.099 80 G CA -0.589 44.542 45.100 0.051 0.000 0.931 80 G HN 0.215 nan 8.290 nan 0.000 0.520 81 D N 3.688 123.633 120.400 -0.758 0.000 2.338 81 D HA 0.381 5.021 4.640 -0.000 0.000 0.255 81 D C -0.275 175.757 176.300 -0.446 0.000 1.237 81 D CA -1.938 51.316 54.000 -1.243 0.000 0.883 81 D CB 1.411 41.610 40.800 -1.001 0.000 1.087 81 D HN 0.180 nan 8.370 nan 0.000 0.485 82 P HA -0.014 nan 4.420 nan 0.000 0.241 82 P C -0.187 177.059 177.300 -0.090 0.000 1.191 82 P CA -0.172 62.854 63.100 -0.122 0.000 0.771 82 P CB 0.173 31.836 31.700 -0.062 0.000 0.929 83 S N 1.169 116.807 115.700 -0.103 0.000 2.737 83 S HA -0.017 4.453 4.470 -0.000 0.000 0.315 83 S C 0.269 174.931 174.600 0.104 0.000 1.236 83 S CA 0.144 58.323 58.200 -0.036 0.000 1.093 83 S CB -1.412 61.834 63.200 0.076 0.000 0.832 83 S HN 0.178 nan 8.310 nan 0.000 0.507 84 F N -0.282 119.682 119.950 0.023 0.000 3.100 84 F HA -0.237 4.290 4.527 0.000 0.000 0.283 84 F C 0.622 176.432 175.800 0.017 0.000 0.900 84 F CA 0.609 58.624 58.000 0.026 0.000 1.010 84 F CB -1.263 37.755 39.000 0.029 0.000 1.029 84 F HN 0.336 nan 8.300 nan 0.000 0.637 85 K N -0.283 120.173 120.400 0.093 0.000 2.156 85 K HA 0.756 5.076 4.320 -0.000 0.000 0.254 85 K C 0.775 177.404 176.600 0.048 0.000 0.950 85 K CA 0.267 56.596 56.287 0.070 0.000 0.849 85 K CB 1.471 33.993 32.500 0.038 0.000 1.100 85 K HN -0.009 nan 8.250 nan 0.000 0.434 86 A N 1.598 124.448 122.820 0.050 0.000 1.930 86 A HA 0.329 4.649 4.320 -0.000 0.000 0.215 86 A C 0.487 178.088 177.584 0.029 0.000 1.176 86 A CA 1.442 53.503 52.037 0.039 0.000 0.632 86 A CB -0.071 18.953 19.000 0.040 0.000 0.819 86 A HN 0.616 nan 8.150 nan 0.000 0.445 87 A N -0.816 122.022 122.820 0.030 0.000 2.469 87 A HA 0.605 4.925 4.320 -0.000 0.000 0.299 87 A C -0.656 176.945 177.584 0.028 0.000 1.098 87 A CA -0.605 51.449 52.037 0.027 0.000 0.737 87 A CB 0.584 19.601 19.000 0.029 0.000 1.312 87 A HN 0.097 nan 8.150 nan 0.000 0.414 88 E N 0.964 121.181 120.200 0.028 0.000 2.708 88 E HA 0.019 4.369 4.350 -0.000 0.000 0.260 88 E C 0.088 176.711 176.600 0.038 0.000 0.937 88 E CA 0.886 57.305 56.400 0.032 0.000 0.953 88 E CB 0.075 29.795 29.700 0.035 0.000 0.915 88 E HN 0.446 nan 8.360 nan 0.000 0.487 89 R N 3.446 123.969 120.500 0.038 0.000 2.531 89 R HA 0.201 4.541 4.340 -0.000 0.000 0.273 89 R C 0.227 176.566 176.300 0.066 0.000 1.070 89 R CA -0.715 55.417 56.100 0.054 0.000 1.112 89 R CB 0.599 30.931 30.300 0.053 0.000 1.049 89 R HN 0.408 nan 8.270 nan 0.000 0.508 90 K N 2.204 122.654 120.400 0.082 0.000 2.448 90 K HA 0.037 4.357 4.320 -0.000 0.000 0.278 90 K C -0.564 176.085 176.600 0.082 0.000 1.009 90 K CA -0.024 56.312 56.287 0.082 0.000 0.995 90 K CB 0.426 32.988 32.500 0.103 0.000 0.917 90 K HN 0.417 nan 8.250 nan 0.000 0.481 91 L N 4.902 126.160 121.223 0.058 0.000 2.290 91 L HA 0.192 4.532 4.340 -0.000 0.000 0.284 91 L C 0.309 177.193 176.870 0.022 0.000 1.078 91 L CA -0.603 54.264 54.840 0.044 0.000 0.815 91 L CB 0.883 42.961 42.059 0.030 0.000 1.162 91 L HN 0.700 nan 8.230 nan 0.000 0.435 92 N N 0.883 119.583 118.700 0.001 0.000 2.482 92 N HA 0.308 5.048 4.740 -0.000 0.000 0.279 92 N C -0.109 175.329 175.510 -0.119 0.000 1.182 92 N CA -0.378 52.621 53.050 -0.085 0.000 0.969 92 N CB 1.702 40.080 38.487 -0.182 0.000 1.201 92 N HN 0.550 nan 8.380 nan 0.000 0.523 93 T N -1.999 112.454 114.554 -0.168 0.000 2.868 93 T HA 0.144 4.494 4.350 -0.000 0.000 0.292 93 T C 1.157 175.751 174.700 -0.178 0.000 1.028 93 T CA -0.385 61.630 62.100 -0.142 0.000 1.059 93 T CB 1.102 69.889 68.868 -0.134 0.000 0.991 93 T HN 0.332 nan 8.240 nan 0.000 0.531 94 E N 1.054 121.180 120.200 -0.124 0.000 2.058 94 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 94 E C 1.996 178.480 176.600 -0.193 0.000 0.997 94 E CA 1.685 58.005 56.400 -0.132 0.000 0.801 94 E CB -0.100 29.555 29.700 -0.075 0.000 0.746 94 E HN 0.759 nan 8.360 nan 0.000 0.450 95 E N 0.019 120.113 120.200 -0.176 0.000 2.085 95 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 95 E C 2.111 178.550 176.600 -0.268 0.000 0.994 95 E CA 1.459 57.748 56.400 -0.186 0.000 0.801 95 E CB -0.548 29.068 29.700 -0.141 0.000 0.743 95 E HN 0.127 nan 8.360 nan 0.000 0.453 96 T N 0.147 114.478 114.554 -0.371 0.000 2.737 96 T HA -0.082 4.268 4.350 -0.000 0.000 0.265 96 T C 1.997 176.173 174.700 -0.873 0.000 1.038 96 T CA 1.131 62.839 62.100 -0.654 0.000 1.144 96 T CB -0.269 68.128 68.868 -0.784 0.000 0.866 96 T HN -0.030 nan 8.240 nan 0.000 0.434 97 V N 1.762 121.304 119.914 -0.621 0.000 2.407 97 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 97 V C 2.649 178.627 176.094 -0.193 0.000 1.055 97 V CA 1.798 63.879 62.300 -0.364 0.000 1.049 97 V CB -0.692 31.020 31.823 -0.185 0.000 0.662 97 V HN 0.520 nan 8.190 nan 0.000 0.455 98 Q N 0.189 119.847 119.800 -0.237 0.000 2.096 98 Q HA -0.311 4.029 4.340 -0.000 0.000 0.204 98 Q C 2.260 178.198 176.000 -0.103 0.000 0.982 98 Q CA 2.352 58.038 55.803 -0.195 0.000 0.850 98 Q CB -0.097 28.501 28.738 -0.234 0.000 0.901 98 Q HN 0.709 nan 8.270 nan 0.000 0.422 99 E N -0.103 120.028 120.200 -0.116 0.000 2.072 99 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 99 E C 1.476 178.172 176.600 0.159 0.000 0.985 99 E CA 1.690 58.083 56.400 -0.011 0.000 0.801 99 E CB -0.488 29.194 29.700 -0.030 0.000 0.750 99 E HN 0.485 nan 8.360 nan 0.000 0.452 100 W N 0.341 121.612 121.300 -0.048 0.000 2.363 100 W HA -0.058 4.602 4.660 -0.000 0.000 0.296 100 W C 2.278 178.777 176.519 -0.034 0.000 1.212 100 W CA 0.782 58.104 57.345 -0.038 0.000 1.260 100 W CB -1.190 28.256 29.460 -0.022 0.000 1.131 100 W HN 0.029 nan 8.180 nan 0.000 0.530 101 V N 0.568 120.594 119.914 0.187 0.000 2.282 101 V HA -0.328 3.792 4.120 -0.000 0.000 0.249 101 V C 1.784 177.915 176.094 0.062 0.000 1.057 101 V CA 2.487 64.844 62.300 0.096 0.000 1.032 101 V CB -1.008 30.831 31.823 0.027 0.000 0.645 101 V HN -0.004 nan 8.190 nan 0.000 0.447 102 D N -0.700 119.726 120.400 0.045 0.000 2.117 102 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 102 D C 2.312 178.626 176.300 0.024 0.000 0.987 102 D CA 1.186 55.200 54.000 0.023 0.000 0.829 102 D CB -0.079 40.727 40.800 0.010 0.000 0.961 102 D HN 0.391 nan 8.370 nan 0.000 0.460 103 K N -0.023 120.404 120.400 0.045 0.000 2.032 103 K HA -0.121 4.199 4.320 -0.000 0.000 0.209 103 K C 2.151 178.748 176.600 -0.004 0.000 1.048 103 K CA 0.896 57.194 56.287 0.018 0.000 0.927 103 K CB -0.133 32.379 32.500 0.021 0.000 0.712 103 K HN 0.226 nan 8.250 nan 0.000 0.441 104 I N 0.639 121.210 120.570 0.003 0.000 2.226 104 I HA -0.280 3.889 4.170 -0.000 0.000 0.245 104 I C 2.714 178.812 176.117 -0.031 0.000 1.100 104 I CA 1.026 62.305 61.300 -0.034 0.000 1.374 104 I CB -0.257 37.726 38.000 -0.028 0.000 1.057 104 I HN 0.183 nan 8.210 nan 0.000 0.413 105 R N 1.625 122.128 120.500 0.005 0.000 2.096 105 R HA -0.225 4.115 4.340 -0.000 0.000 0.240 105 R C 2.230 178.524 176.300 -0.011 0.000 1.139 105 R CA 1.815 57.923 56.100 0.014 0.000 0.952 105 R CB -0.091 30.221 30.300 0.021 0.000 0.854 105 R HN 0.296 nan 8.270 nan 0.000 0.436 106 K N -0.004 120.382 120.400 -0.022 0.000 2.148 106 K HA -0.192 4.128 4.320 -0.000 0.000 0.204 106 K C 2.217 178.810 176.600 -0.011 0.000 1.050 106 K CA 1.493 57.757 56.287 -0.037 0.000 0.942 106 K CB -0.088 32.392 32.500 -0.034 0.000 0.724 106 K HN 0.333 nan 8.250 nan 0.000 0.446 107 Q N 0.812 120.614 119.800 0.004 0.000 2.123 107 Q HA -0.105 4.235 4.340 -0.000 0.000 0.199 107 Q C 1.885 177.967 176.000 0.137 0.000 0.966 107 Q CA 0.947 56.779 55.803 0.049 0.000 0.845 107 Q CB 0.281 29.031 28.738 0.020 0.000 0.907 107 Q HN 0.083 nan 8.270 nan 0.000 0.439 108 V N 0.908 120.852 119.914 0.049 0.000 2.453 108 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 108 V C 2.362 178.615 176.094 0.264 0.000 1.048 108 V CA 1.410 63.752 62.300 0.071 0.000 1.049 108 V CB -0.840 30.924 31.823 -0.099 0.000 0.672 108 V HN 0.500 nan 8.190 nan 0.000 0.457 109 A N 0.912 123.830 122.820 0.163 0.000 1.884 109 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 109 A C 0.505 178.220 177.584 0.218 0.000 1.197 109 A CA 2.401 54.529 52.037 0.151 0.000 0.637 109 A CB -2.050 16.804 19.000 -0.244 0.000 0.827 109 A HN 0.544 nan 8.150 nan 0.000 0.450 110 P HA -0.099 nan 4.420 nan 0.000 0.223 110 P C 0.729 178.017 177.300 -0.019 0.000 1.144 110 P CA 0.825 63.918 63.100 -0.012 0.000 0.783 110 P CB -0.166 31.442 31.700 -0.153 0.000 0.771 111 F N -1.451 118.538 119.950 0.065 0.000 2.615 111 F HA 0.081 4.608 4.527 -0.000 0.000 0.297 111 F C 1.321 177.167 175.800 0.077 0.000 1.124 111 F CA 0.488 58.522 58.000 0.058 0.000 1.451 111 F CB -0.085 38.948 39.000 0.056 0.000 1.103 111 F HN -0.190 nan 8.300 nan 0.000 0.569 112 L N -0.982 120.427 121.223 0.310 0.000 2.303 112 L HA 0.386 4.726 4.340 -0.000 0.000 0.266 112 L C -0.743 176.231 176.870 0.173 0.000 1.011 112 L CA -1.199 53.750 54.840 0.182 0.000 0.818 112 L CB 1.167 43.272 42.059 0.076 0.000 1.326 112 L HN -0.334 nan 8.230 nan 0.000 0.435 113 D N 0.105 120.526 120.400 0.036 0.000 2.317 113 D HA 0.243 4.883 4.640 -0.000 0.000 0.234 113 D C -0.127 176.168 176.300 -0.008 0.000 1.112 113 D CA -0.038 54.000 54.000 0.064 0.000 0.840 113 D CB 0.951 41.760 40.800 0.014 0.000 1.078 113 D HN 0.280 nan 8.370 nan 0.000 0.486 114 F N 1.290 121.246 119.950 0.011 0.000 2.727 114 F HA 0.189 4.716 4.527 -0.000 0.000 0.302 114 F C 0.850 176.653 175.800 0.004 0.000 1.097 114 F CA -0.195 57.810 58.000 0.009 0.000 1.330 114 F CB 0.772 39.777 39.000 0.009 0.000 1.084 114 F HN 0.197 nan 8.300 nan 0.000 0.578 115 D N 0.502 120.993 120.400 0.151 0.000 2.472 115 D HA 0.276 4.915 4.640 -0.000 0.000 0.248 115 D C -0.676 175.652 176.300 0.047 0.000 1.271 115 D CA 0.121 54.175 54.000 0.089 0.000 0.888 115 D CB 0.571 41.421 40.800 0.084 0.000 1.337 115 D HN 0.185 nan 8.370 nan 0.000 0.526 116 C N -0.516 118.800 119.300 0.027 0.000 3.436 116 C HA 0.949 5.409 4.460 -0.000 0.000 0.347 116 C C 1.583 176.576 174.990 0.005 0.000 4.346 116 C CA -0.125 58.899 59.018 0.010 0.000 1.422 116 C CB 0.580 28.320 27.740 -0.001 0.000 4.900 116 C HN 0.358 nan 8.230 nan 0.000 0.490 117 G N 0.131 108.929 108.800 -0.004 0.000 2.522 117 G HA2 0.312 4.272 3.960 -0.000 0.000 0.223 117 G HA3 0.312 4.272 3.960 -0.000 0.000 0.223 117 G C 0.467 175.365 174.900 -0.005 0.000 1.565 117 G CA 0.444 45.542 45.100 -0.004 0.000 1.053 117 G HN 0.850 nan 8.290 nan 0.000 0.547 118 E N 0.586 120.783 120.200 -0.005 0.000 2.478 118 E HA -0.059 4.291 4.350 -0.000 0.000 0.198 118 E C 1.620 178.214 176.600 -0.010 0.000 1.046 118 E CA 0.454 56.853 56.400 -0.002 0.000 0.870 118 E CB -0.019 29.682 29.700 0.002 0.000 0.818 118 E HN 0.521 nan 8.360 nan 0.000 0.527 119 N N -0.596 118.093 118.700 -0.018 0.000 2.320 119 N HA 0.021 4.761 4.740 -0.000 0.000 0.237 119 N C -0.545 174.931 175.510 -0.057 0.000 1.129 119 N CA -0.098 52.937 53.050 -0.025 0.000 0.854 119 N CB 0.090 38.566 38.487 -0.017 0.000 1.083 119 N HN -0.267 nan 8.380 nan 0.000 0.504 120 S N 0.650 116.312 115.700 -0.063 0.000 2.558 120 S HA 0.358 4.828 4.470 -0.000 0.000 0.288 120 S C 0.662 175.126 174.600 -0.227 0.000 1.318 120 S CA -0.360 57.774 58.200 -0.110 0.000 1.056 120 S CB 0.545 63.720 63.200 -0.042 0.000 0.853 120 S HN 0.617 nan 8.310 nan 0.000 0.505 121 A N 3.115 125.650 122.820 -0.475 0.000 2.406 121 A HA 0.520 4.840 4.320 -0.000 0.000 0.243 121 A C -0.017 177.188 177.584 -0.632 0.000 1.082 121 A CA -0.180 51.420 52.037 -0.730 0.000 0.786 121 A CB -0.018 18.163 19.000 -1.365 0.000 1.029 121 A HN 0.783 nan 8.150 nan 0.000 0.495 122 I N 0.740 121.075 120.570 -0.392 0.000 2.466 122 I HA 0.474 4.644 4.170 -0.000 0.000 0.289 122 I C 0.365 176.482 176.117 -0.000 0.000 1.026 122 I CA -0.398 60.797 61.300 -0.174 0.000 1.078 122 I CB 1.948 39.721 38.000 -0.378 0.000 1.249 122 I HN 0.716 nan 8.210 nan 0.000 0.429 123 A N 5.157 128.106 122.820 0.216 0.000 2.301 123 A HA 0.881 5.201 4.320 -0.000 0.000 0.298 123 A C -0.275 177.402 177.584 0.156 0.000 1.185 123 A CA -0.256 51.921 52.037 0.232 0.000 0.830 123 A CB 0.863 20.020 19.000 0.262 0.000 1.112 123 A HN 0.809 nan 8.150 nan 0.000 0.508 124 A N 2.291 125.212 122.820 0.168 0.000 2.423 124 A HA 0.793 5.113 4.320 -0.000 0.000 0.304 124 A C -0.741 176.935 177.584 0.153 0.000 1.104 124 A CA -0.745 51.421 52.037 0.216 0.000 0.757 124 A CB 1.354 20.544 19.000 0.316 0.000 1.313 124 A HN 0.827 nan 8.150 nan 0.000 0.423 125 N N 0.405 119.152 118.700 0.077 0.000 2.533 125 N HA 0.128 4.868 4.740 -0.000 0.000 0.289 125 N C -0.184 175.087 175.510 -0.397 0.000 1.103 125 N CA -0.442 52.579 53.050 -0.049 0.000 0.877 125 N CB 1.178 39.670 38.487 0.008 0.000 1.419 125 N HN 0.604 nan 8.380 nan 0.000 0.517 126 N N 2.617 121.015 118.700 -0.503 0.000 2.609 126 N HA -0.153 4.587 4.740 -0.000 0.000 0.190 126 N C 1.060 176.049 175.510 -0.868 0.000 1.157 126 N CA 0.616 52.931 53.050 -1.226 0.000 0.918 126 N CB -0.456 37.792 38.487 -0.397 0.000 0.978 126 N HN 0.579 nan 8.380 nan 0.000 0.448 127 Y N 1.147 121.177 120.300 -0.450 0.000 2.421 127 Y HA -0.117 4.433 4.550 -0.000 0.000 0.292 127 Y C 1.060 176.805 175.900 -0.258 0.000 1.136 127 Y CA 1.161 59.117 58.100 -0.240 0.000 1.255 127 Y CB -0.121 38.264 38.460 -0.126 0.000 0.991 127 Y HN -0.022 nan 8.280 nan 0.000 0.552 128 D N -0.617 119.625 120.400 -0.262 0.000 2.133 128 D HA -0.233 4.407 4.640 -0.000 0.000 0.195 128 D C 1.599 177.882 176.300 -0.029 0.000 0.997 128 D CA 2.162 56.119 54.000 -0.072 0.000 0.840 128 D CB -0.616 40.230 40.800 0.077 0.000 0.947 128 D HN 0.728 nan 8.370 nan 0.000 0.452 129 W N -1.824 119.418 121.300 -0.096 0.000 2.907 129 W HA 0.347 5.007 4.660 -0.000 0.000 0.271 129 W C 1.564 177.901 176.519 -0.304 0.000 1.253 129 W CA -0.380 56.843 57.345 -0.203 0.000 1.501 129 W CB -0.845 28.476 29.460 -0.232 0.000 1.047 129 W HN -0.197 nan 8.180 nan 0.000 0.610 130 F N 1.382 121.197 119.950 -0.225 0.000 2.656 130 F HA 0.311 4.838 4.527 -0.000 0.000 0.291 130 F C 2.577 178.125 175.800 -0.420 0.000 1.122 130 F CA 0.654 58.518 58.000 -0.228 0.000 1.427 130 F CB -0.377 38.474 39.000 -0.249 0.000 1.125 130 F HN 0.013 nan 8.300 nan 0.000 0.583 131 G N 1.146 109.580 108.800 -0.610 0.000 2.469 131 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.220 131 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.220 131 G C 1.168 175.803 174.900 -0.443 0.000 1.136 131 G CA 1.536 45.935 45.100 -1.169 0.000 0.759 131 G HN 0.453 nan 8.290 nan 0.000 0.562 132 N N -1.413 117.152 118.700 -0.225 0.000 2.197 132 N HA 0.171 4.911 4.740 -0.000 0.000 0.228 132 N C 0.522 176.014 175.510 -0.029 0.000 1.212 132 N CA -0.411 52.590 53.050 -0.083 0.000 0.883 132 N CB -0.250 38.216 38.487 -0.036 0.000 1.107 132 N HN 0.323 nan 8.380 nan 0.000 0.519 133 M N 1.809 121.403 119.600 -0.011 0.000 2.219 133 M HA 0.104 4.584 4.480 -0.000 0.000 0.353 133 M C 0.076 176.402 176.300 0.043 0.000 1.304 133 M CA -0.311 55.017 55.300 0.047 0.000 1.115 133 M CB 0.562 33.238 32.600 0.127 0.000 1.664 133 M HN 0.209 nan 8.290 nan 0.000 0.459 134 N N 4.068 122.798 118.700 0.051 0.000 2.513 134 N HA 0.012 4.752 4.740 -0.000 0.000 0.274 134 N C 0.451 176.009 175.510 0.080 0.000 1.189 134 N CA -0.308 52.769 53.050 0.045 0.000 0.975 134 N CB 1.537 40.046 38.487 0.036 0.000 1.157 134 N HN 0.709 nan 8.380 nan 0.000 0.465 135 V N 3.555 123.508 119.914 0.065 0.000 2.392 135 V HA -0.200 3.920 4.120 -0.000 0.000 0.249 135 V C 2.267 178.454 176.094 0.155 0.000 1.059 135 V CA 1.585 63.951 62.300 0.111 0.000 1.051 135 V CB -0.527 31.338 31.823 0.069 0.000 0.658 135 V HN 0.658 nan 8.190 nan 0.000 0.455 136 L N -0.652 120.627 121.223 0.093 0.000 2.093 136 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 136 L C 2.571 179.483 176.870 0.069 0.000 1.085 136 L CA 2.010 56.892 54.840 0.071 0.000 0.755 136 L CB -1.015 41.068 42.059 0.040 0.000 0.904 136 L HN 0.331 nan 8.230 nan 0.000 0.435 137 T N -0.097 114.504 114.554 0.078 0.000 2.708 137 T HA -0.215 4.135 4.350 -0.000 0.000 0.266 137 T C 1.601 176.349 174.700 0.079 0.000 1.037 137 T CA 1.503 63.640 62.100 0.062 0.000 1.146 137 T CB -0.353 68.551 68.868 0.060 0.000 0.865 137 T HN 0.236 nan 8.240 nan 0.000 0.435 138 F N 1.846 121.787 119.950 -0.016 0.000 2.069 138 F HA -0.072 4.455 4.527 -0.000 0.000 0.298 138 F C 1.952 177.739 175.800 -0.021 0.000 1.113 138 F CA 1.270 59.256 58.000 -0.023 0.000 1.214 138 F CB -0.579 38.428 39.000 0.010 0.000 0.978 138 F HN 0.042 nan 8.300 nan 0.000 0.474 139 L N -0.252 120.975 121.223 0.007 0.000 2.046 139 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 139 L C 2.657 179.440 176.870 -0.146 0.000 1.077 139 L CA 1.583 56.360 54.840 -0.106 0.000 0.747 139 L CB -0.594 41.509 42.059 0.074 0.000 0.896 139 L HN 0.116 nan 8.230 nan 0.000 0.432 140 R N -0.270 120.178 120.500 -0.086 0.000 2.051 140 R HA -0.078 4.261 4.340 -0.000 0.000 0.225 140 R C 1.947 178.176 176.300 -0.118 0.000 1.155 140 R CA 1.335 57.383 56.100 -0.087 0.000 0.945 140 R CB -0.263 30.011 30.300 -0.043 0.000 0.840 140 R HN 0.220 nan 8.270 nan 0.000 0.432 141 D N 0.001 120.350 120.400 -0.085 0.000 2.264 141 D HA -0.077 4.563 4.640 -0.000 0.000 0.208 141 D C 1.478 177.776 176.300 -0.003 0.000 0.966 141 D CA 1.004 54.979 54.000 -0.042 0.000 0.864 141 D CB 0.224 41.011 40.800 -0.021 0.000 0.933 141 D HN 0.142 nan 8.370 nan 0.000 0.499 142 I N -0.465 120.024 120.570 -0.135 0.000 3.366 142 I HA 0.120 4.290 4.170 -0.000 0.000 0.267 142 I C 2.464 178.552 176.117 -0.048 0.000 1.149 142 I CA 0.598 61.856 61.300 -0.070 0.000 1.436 142 I CB -1.413 36.363 38.000 -0.374 0.000 1.379 142 I HN -0.073 nan 8.210 nan 0.000 0.460 143 G N 2.716 111.305 108.800 -0.351 0.000 2.475 143 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.220 143 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.220 143 G C 1.540 176.401 174.900 -0.064 0.000 1.125 143 G CA 1.184 46.138 45.100 -0.243 0.000 0.755 143 G HN 0.573 nan 8.290 nan 0.000 0.565 144 K N -0.267 120.024 120.400 -0.182 0.000 2.362 144 K HA -0.048 4.272 4.320 -0.000 0.000 0.200 144 K C 1.454 177.877 176.600 -0.295 0.000 1.046 144 K CA 1.099 57.236 56.287 -0.250 0.000 0.952 144 K CB -0.245 32.051 32.500 -0.340 0.000 0.753 144 K HN 0.340 nan 8.250 nan 0.000 0.466 145 H N -0.404 118.680 119.070 0.023 0.000 2.539 145 H HA 0.170 4.726 4.556 0.000 0.000 0.269 145 H C -0.571 174.586 175.328 -0.285 0.000 0.980 145 H CA 0.046 56.024 56.048 -0.117 0.000 1.152 145 H CB -0.040 29.616 29.762 -0.176 0.000 1.407 145 H HN 0.082 nan 8.280 nan 0.000 0.564 146 F N 0.840 120.770 119.950 -0.034 0.000 2.467 146 F HA 0.239 4.766 4.527 -0.000 0.000 0.336 146 F C 0.585 176.361 175.800 -0.040 0.000 1.123 146 F CA -0.840 57.131 58.000 -0.049 0.000 0.964 146 F CB 1.804 40.746 39.000 -0.095 0.000 1.136 146 F HN -0.218 nan 8.300 nan 0.000 0.447 147 S N 2.746 118.491 115.700 0.076 0.000 2.452 147 S HA 0.330 4.800 4.470 -0.000 0.000 0.284 147 S C 0.824 175.496 174.600 0.119 0.000 1.171 147 S CA -0.669 57.574 58.200 0.072 0.000 1.064 147 S CB 1.033 64.246 63.200 0.023 0.000 0.967 147 S HN 0.464 nan 8.310 nan 0.000 0.484 148 V N 5.926 125.927 119.914 0.144 0.000 2.407 148 V HA -0.168 3.952 4.120 -0.000 0.000 0.248 148 V C 2.331 178.537 176.094 0.188 0.000 1.055 148 V CA 2.019 64.450 62.300 0.218 0.000 1.049 148 V CB -0.853 31.113 31.823 0.238 0.000 0.662 148 V HN 0.853 nan 8.190 nan 0.000 0.455 149 N N 0.144 118.915 118.700 0.118 0.000 2.094 149 N HA -0.264 4.476 4.740 -0.000 0.000 0.191 149 N C 1.882 177.445 175.510 0.088 0.000 1.023 149 N CA 1.665 54.769 53.050 0.089 0.000 0.857 149 N CB -0.192 38.330 38.487 0.057 0.000 1.013 149 N HN 0.623 nan 8.380 nan 0.000 0.426 150 Q N 0.538 120.385 119.800 0.078 0.000 2.083 150 Q HA 0.040 4.380 4.340 -0.000 0.000 0.198 150 Q C 2.191 178.243 176.000 0.086 0.000 0.969 150 Q CA 0.949 56.790 55.803 0.063 0.000 0.838 150 Q CB -0.056 28.701 28.738 0.030 0.000 0.900 150 Q HN 0.399 nan 8.270 nan 0.000 0.436 151 M N 0.537 120.205 119.600 0.112 0.000 2.108 151 M HA -0.175 4.305 4.480 -0.000 0.000 0.261 151 M C 2.130 178.547 176.300 0.195 0.000 1.066 151 M CA 1.233 56.591 55.300 0.096 0.000 1.107 151 M CB -0.483 32.103 32.600 -0.023 0.000 1.356 151 M HN 0.307 nan 8.290 nan 0.000 0.406 152 I N -0.144 120.581 120.570 0.259 0.000 2.830 152 I HA -0.146 4.024 4.170 -0.000 0.000 0.263 152 I C 1.042 177.230 176.117 0.119 0.000 1.230 152 I CA 1.248 62.680 61.300 0.221 0.000 1.480 152 I CB -1.220 36.866 38.000 0.144 0.000 1.095 152 I HN 0.293 nan 8.210 nan 0.000 0.455 153 N N 0.090 118.848 118.700 0.096 0.000 2.251 153 N HA 0.115 4.855 4.740 -0.000 0.000 0.217 153 N C 0.246 175.796 175.510 0.067 0.000 1.124 153 N CA -0.290 52.802 53.050 0.070 0.000 0.843 153 N CB -0.271 38.252 38.487 0.061 0.000 1.024 153 N HN 0.137 nan 8.380 nan 0.000 0.501 154 K N 0.907 121.347 120.400 0.068 0.000 2.412 154 K HA 0.047 4.367 4.320 -0.000 0.000 0.281 154 K C 1.040 177.647 176.600 0.013 0.000 1.027 154 K CA -0.048 56.273 56.287 0.058 0.000 0.989 154 K CB 0.721 33.247 32.500 0.044 0.000 0.935 154 K HN -0.054 nan 8.250 nan 0.000 0.475 155 E N 3.168 123.392 120.200 0.040 0.000 2.097 155 E HA -0.215 4.135 4.350 -0.000 0.000 0.196 155 E C 1.408 177.775 176.600 -0.388 0.000 1.000 155 E CA 2.002 58.396 56.400 -0.010 0.000 0.804 155 E CB -0.165 29.658 29.700 0.206 0.000 0.740 155 E HN 0.684 nan 8.360 nan 0.000 0.454 156 A N -0.300 122.190 122.820 -0.551 0.000 2.032 156 A HA -0.163 4.157 4.320 -0.000 0.000 0.221 156 A C 2.135 179.375 177.584 -0.574 0.000 1.165 156 A CA 2.135 53.560 52.037 -1.020 0.000 0.645 156 A CB -0.355 18.419 19.000 -0.377 0.000 0.807 156 A HN 0.314 nan 8.150 nan 0.000 0.453 157 V N -4.877 114.878 119.914 -0.264 0.000 3.502 157 V HA 0.258 4.378 4.120 -0.000 0.000 0.288 157 V C 1.644 177.704 176.094 -0.056 0.000 1.461 157 V CA 0.767 63.001 62.300 -0.111 0.000 1.029 157 V CB -0.298 31.542 31.823 0.030 0.000 0.843 157 V HN 0.343 nan 8.190 nan 0.000 0.438 158 K N 1.777 122.136 120.400 -0.068 0.000 2.059 158 K HA -0.310 4.010 4.320 -0.000 0.000 0.212 158 K C 2.283 178.874 176.600 -0.015 0.000 1.050 158 K CA 2.855 59.131 56.287 -0.018 0.000 0.927 158 K CB -0.192 32.304 32.500 -0.007 0.000 0.714 158 K HN 0.862 nan 8.250 nan 0.000 0.447 159 Q N -0.254 119.528 119.800 -0.029 0.000 2.170 159 Q HA -0.135 4.205 4.340 -0.000 0.000 0.203 159 Q C 1.797 177.795 176.000 -0.004 0.000 0.976 159 Q CA 1.001 56.802 55.803 -0.004 0.000 0.858 159 Q CB -0.187 28.558 28.738 0.011 0.000 0.907 159 Q HN 0.119 nan 8.270 nan 0.000 0.433 160 R N 0.124 120.615 120.500 -0.015 0.000 2.189 160 R HA 0.037 4.377 4.340 -0.000 0.000 0.223 160 R C 1.730 178.023 176.300 -0.011 0.000 1.092 160 R CA 0.680 56.776 56.100 -0.007 0.000 0.989 160 R CB -0.044 30.253 30.300 -0.005 0.000 0.876 160 R HN 0.330 nan 8.270 nan 0.000 0.457 161 L N 0.419 121.635 121.223 -0.013 0.000 2.354 161 L HA 0.052 4.392 4.340 -0.000 0.000 0.212 161 L C 1.383 178.246 176.870 -0.012 0.000 1.091 161 L CA 1.004 55.831 54.840 -0.022 0.000 0.828 161 L CB -0.746 41.299 42.059 -0.024 0.000 0.973 161 L HN 0.080 nan 8.230 nan 0.000 0.461 162 N N 0.158 118.857 118.700 -0.002 0.000 2.368 162 N HA 0.026 4.766 4.740 -0.000 0.000 0.178 162 N C 0.790 176.303 175.510 0.005 0.000 1.021 162 N CA 0.256 53.308 53.050 0.003 0.000 0.875 162 N CB 0.268 38.761 38.487 0.010 0.000 1.020 162 N HN 0.237 nan 8.380 nan 0.000 0.433 163 R N 1.094 121.599 120.500 0.007 0.000 2.641 163 R HA 0.027 4.367 4.340 -0.000 0.000 0.269 163 R C 1.062 177.366 176.300 0.006 0.000 1.074 163 R CA -0.107 55.999 56.100 0.010 0.000 1.133 163 R CB 0.806 31.115 30.300 0.014 0.000 1.029 163 R HN 0.080 nan 8.270 nan 0.000 0.488 164 E N 1.589 121.793 120.200 0.006 0.000 2.042 164 E HA -0.137 4.213 4.350 -0.000 0.000 0.189 164 E C 0.620 177.223 176.600 0.006 0.000 0.974 164 E CA 1.339 57.741 56.400 0.004 0.000 0.806 164 E CB -0.099 29.603 29.700 0.004 0.000 0.769 164 E HN 0.652 nan 8.360 nan 0.000 0.451 165 D N 0.672 121.077 120.400 0.009 0.000 2.413 165 D HA -0.151 4.488 4.640 -0.000 0.000 0.262 165 D C -0.257 176.051 176.300 0.012 0.000 1.254 165 D CA 0.429 54.435 54.000 0.011 0.000 0.942 165 D CB -0.368 40.440 40.800 0.013 0.000 0.937 165 D HN 0.248 nan 8.370 nan 0.000 0.508 166 Q N -0.198 119.607 119.800 0.009 0.000 2.556 166 Q HA 0.258 4.598 4.340 -0.000 0.000 0.301 166 Q C 0.331 176.334 176.000 0.005 0.000 0.768 166 Q CA -0.404 55.405 55.803 0.010 0.000 1.054 166 Q CB 1.182 29.927 28.738 0.012 0.000 1.425 166 Q HN 0.314 nan 8.270 nan 0.000 0.378 167 G N 0.868 109.670 108.800 0.003 0.000 2.716 167 G HA2 0.363 4.323 3.960 -0.000 0.000 0.251 167 G HA3 0.363 4.323 3.960 -0.000 0.000 0.251 167 G C -0.396 174.506 174.900 0.003 0.000 1.224 167 G CA -0.124 44.974 45.100 -0.002 0.000 0.891 167 G HN 0.358 nan 8.290 nan 0.000 0.561 168 I N -0.399 120.169 120.570 -0.003 0.000 2.607 168 I HA 0.364 4.534 4.170 -0.000 0.000 0.290 168 I C 0.419 176.553 176.117 0.028 0.000 1.129 168 I CA -0.798 60.513 61.300 0.017 0.000 1.042 168 I CB 1.942 39.960 38.000 0.030 0.000 1.242 168 I HN 0.691 nan 8.210 nan 0.000 0.421 169 S N 5.305 121.043 115.700 0.064 0.000 2.584 169 S HA 0.112 4.582 4.470 -0.000 0.000 0.270 169 S C 0.797 175.500 174.600 0.172 0.000 1.346 169 S CA -0.300 57.964 58.200 0.105 0.000 1.018 169 S CB 0.813 64.077 63.200 0.106 0.000 0.899 169 S HN 0.691 nan 8.310 nan 0.000 0.542 170 F N 1.986 121.973 119.950 0.060 0.000 2.216 170 F HA -0.060 4.467 4.527 0.000 0.000 0.300 170 F C 2.345 178.238 175.800 0.155 0.000 1.085 170 F CA 1.954 60.030 58.000 0.127 0.000 1.326 170 F CB -1.004 38.046 39.000 0.083 0.000 1.027 170 F HN 0.730 nan 8.300 nan 0.000 0.497 171 T N 0.121 114.842 114.554 0.278 0.000 2.635 171 T HA -0.257 4.093 4.350 -0.000 0.000 0.267 171 T C 1.710 176.464 174.700 0.089 0.000 1.040 171 T CA 2.067 64.264 62.100 0.161 0.000 1.156 171 T CB -0.405 68.536 68.868 0.122 0.000 0.863 171 T HN 0.416 nan 8.240 nan 0.000 0.430 172 E N -0.119 120.142 120.200 0.102 0.000 2.216 172 E HA 0.018 4.368 4.350 -0.000 0.000 0.192 172 E C 1.818 178.478 176.600 0.101 0.000 0.988 172 E CA 0.309 56.764 56.400 0.091 0.000 0.834 172 E CB -0.192 29.540 29.700 0.053 0.000 0.772 172 E HN 0.418 nan 8.360 nan 0.000 0.479 173 F N 1.562 121.455 119.950 -0.095 0.000 2.269 173 F HA -0.125 4.402 4.527 0.000 0.000 0.301 173 F C 2.032 177.703 175.800 -0.214 0.000 1.082 173 F CA 1.077 58.985 58.000 -0.153 0.000 1.360 173 F CB 0.084 38.957 39.000 -0.212 0.000 1.041 173 F HN -0.165 nan 8.300 nan 0.000 0.512 174 S N -1.071 114.473 115.700 -0.260 0.000 2.522 174 S HA -0.140 4.330 4.470 -0.000 0.000 0.227 174 S C 1.663 176.152 174.600 -0.185 0.000 0.986 174 S CA 0.352 58.363 58.200 -0.315 0.000 0.929 174 S CB -0.742 62.325 63.200 -0.221 0.000 0.769 174 S HN 0.601 nan 8.310 nan 0.000 0.529 175 Y N 3.309 123.484 120.300 -0.209 0.000 2.151 175 Y HA -0.292 4.258 4.550 -0.000 0.000 0.284 175 Y C 2.209 178.025 175.900 -0.140 0.000 1.166 175 Y CA 1.823 59.831 58.100 -0.153 0.000 1.163 175 Y CB -0.501 37.906 38.460 -0.087 0.000 0.974 175 Y HN 0.301 nan 8.280 nan 0.000 0.511 176 N N -0.239 118.489 118.700 0.046 0.000 2.192 176 N HA -0.213 4.527 4.740 -0.000 0.000 0.188 176 N C 1.425 176.861 175.510 -0.124 0.000 1.013 176 N CA 1.596 54.650 53.050 0.007 0.000 0.863 176 N CB -0.315 38.136 38.487 -0.059 0.000 0.990 176 N HN 0.321 nan 8.380 nan 0.000 0.430 177 L N 0.155 121.159 121.223 -0.365 0.000 2.109 177 L HA 0.001 4.341 4.340 -0.000 0.000 0.207 177 L C 1.995 178.834 176.870 -0.051 0.000 1.086 177 L CA 0.980 55.487 54.840 -0.555 0.000 0.760 177 L CB -0.526 41.113 42.059 -0.701 0.000 0.910 177 L HN 0.269 nan 8.230 nan 0.000 0.437 178 L N -1.271 119.883 121.223 -0.115 0.000 2.005 178 L HA -0.229 4.111 4.340 -0.000 0.000 0.207 178 L C 2.596 179.547 176.870 0.136 0.000 1.072 178 L CA 1.443 56.198 54.840 -0.141 0.000 0.744 178 L CB -0.617 41.011 42.059 -0.718 0.000 0.895 178 L HN 0.325 nan 8.230 nan 0.000 0.433 179 Q N 0.157 119.915 119.800 -0.070 0.000 2.167 179 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 179 Q C 2.135 178.274 176.000 0.232 0.000 0.970 179 Q CA 1.494 57.344 55.803 0.080 0.000 0.855 179 Q CB -0.156 28.609 28.738 0.045 0.000 0.911 179 Q HN 0.488 nan 8.270 nan 0.000 0.438 180 G N -0.273 108.681 108.800 0.256 0.000 2.402 180 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.216 180 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.216 180 G C 1.118 176.240 174.900 0.369 0.000 1.162 180 G CA 0.741 46.042 45.100 0.335 0.000 0.777 180 G HN 0.506 nan 8.290 nan 0.000 0.539 181 Y N 1.841 122.330 120.300 0.315 0.000 2.293 181 Y HA -0.053 4.497 4.550 0.000 0.000 0.291 181 Y C 2.273 178.307 175.900 0.223 0.000 1.137 181 Y CA 1.404 59.671 58.100 0.279 0.000 1.202 181 Y CB -0.004 38.711 38.460 0.425 0.000 0.990 181 Y HN 0.162 nan 8.280 nan 0.000 0.537 182 D N -0.352 120.266 120.400 0.364 0.000 2.149 182 D HA -0.216 4.424 4.640 -0.000 0.000 0.198 182 D C 1.982 178.335 176.300 0.089 0.000 0.990 182 D CA 1.222 55.399 54.000 0.296 0.000 0.839 182 D CB -0.603 40.474 40.800 0.462 0.000 0.948 182 D HN 0.339 nan 8.370 nan 0.000 0.460 183 F N 1.546 121.483 119.950 -0.022 0.000 2.146 183 F HA -0.026 4.501 4.527 -0.000 0.000 0.298 183 F C 2.239 177.953 175.800 -0.144 0.000 1.096 183 F CA 0.873 58.836 58.000 -0.061 0.000 1.275 183 F CB -0.761 38.218 39.000 -0.036 0.000 1.008 183 F HN -0.076 nan 8.300 nan 0.000 0.480 184 A N -0.885 121.925 122.820 -0.016 0.000 1.902 184 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 184 A C 2.533 179.986 177.584 -0.217 0.000 1.181 184 A CA 1.721 53.682 52.037 -0.126 0.000 0.623 184 A CB -1.742 17.121 19.000 -0.229 0.000 0.818 184 A HN 0.581 nan 8.150 nan 0.000 0.443 185 C N -0.560 118.383 119.300 -0.595 0.000 2.446 185 C HA 0.021 4.481 4.460 -0.000 0.000 0.277 185 C C 2.584 177.230 174.990 -0.574 0.000 1.275 185 C CA 1.114 59.642 59.018 -0.817 0.000 1.727 185 C CB -1.518 25.286 27.740 -1.560 0.000 2.010 185 C HN 0.573 nan 8.230 nan 0.000 0.486 186 L N 1.230 122.247 121.223 -0.343 0.000 2.141 186 L HA -0.066 4.274 4.340 -0.000 0.000 0.209 186 L C 2.425 179.274 176.870 -0.036 0.000 1.094 186 L CA 1.885 56.664 54.840 -0.101 0.000 0.763 186 L CB -0.802 41.303 42.059 0.078 0.000 0.908 186 L HN 0.514 nan 8.230 nan 0.000 0.437 187 N N 0.583 119.274 118.700 -0.016 0.000 2.142 187 N HA -0.229 4.511 4.740 -0.000 0.000 0.186 187 N C 1.851 177.253 175.510 -0.180 0.000 1.023 187 N CA 1.349 54.389 53.050 -0.017 0.000 0.852 187 N CB 0.021 38.500 38.487 -0.013 0.000 0.998 187 N HN 0.116 nan 8.380 nan 0.000 0.424 188 K N 0.050 120.249 120.400 -0.335 0.000 2.026 188 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 188 K C 2.102 178.482 176.600 -0.367 0.000 1.048 188 K CA 1.702 57.705 56.287 -0.472 0.000 0.929 188 K CB -0.175 31.960 32.500 -0.607 0.000 0.713 188 K HN 0.527 nan 8.250 nan 0.000 0.439 189 Q N -1.489 118.052 119.800 -0.432 0.000 2.204 189 Q HA -0.105 4.235 4.340 -0.000 0.000 0.198 189 Q C 0.740 176.417 176.000 -0.537 0.000 0.946 189 Q CA 0.941 56.420 55.803 -0.541 0.000 0.859 189 Q CB 0.058 28.344 28.738 -0.752 0.000 0.946 189 Q HN 0.351 nan 8.270 nan 0.000 0.474 190 Y N 0.001 120.253 120.300 -0.079 0.000 2.481 190 Y HA 0.435 4.985 4.550 -0.000 0.000 0.247 190 Y C 1.167 177.051 175.900 -0.025 0.000 1.151 190 Y CA -0.273 57.805 58.100 -0.037 0.000 1.238 190 Y CB 1.085 39.536 38.460 -0.015 0.000 1.179 190 Y HN 0.310 nan 8.280 nan 0.000 0.524 191 G N 0.669 109.502 108.800 0.056 0.000 2.160 191 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.251 191 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.251 191 G C -0.050 174.907 174.900 0.094 0.000 1.008 191 G CA 0.239 45.369 45.100 0.049 0.000 0.724 191 G HN 0.128 nan 8.290 nan 0.000 0.514 192 V N 0.554 120.545 119.914 0.128 0.000 2.529 192 V HA 0.305 4.425 4.120 -0.000 0.000 0.292 192 V C 1.618 177.857 176.094 0.242 0.000 1.028 192 V CA 0.766 63.160 62.300 0.157 0.000 1.074 192 V CB 1.468 33.379 31.823 0.146 0.000 0.958 192 V HN 1.076 nan 8.190 nan 0.000 0.481 193 V N 3.012 123.067 119.914 0.235 0.000 3.330 193 V HA 0.547 4.667 4.120 -0.000 0.000 0.309 193 V C -0.272 176.070 176.094 0.414 0.000 1.481 193 V CA -0.069 62.410 62.300 0.299 0.000 1.068 193 V CB 0.727 32.691 31.823 0.235 0.000 0.935 193 V HN 0.548 nan 8.190 nan 0.000 0.453 194 L N 0.912 122.298 121.223 0.271 0.000 2.493 194 L HA 0.831 5.171 4.340 -0.000 0.000 0.265 194 L C -1.226 175.547 176.870 -0.163 0.000 0.954 194 L CA -0.438 54.495 54.840 0.155 0.000 0.844 194 L CB 1.607 43.641 42.059 -0.042 0.000 1.302 194 L HN 0.236 nan 8.230 nan 0.000 0.405 195 C N 6.885 126.032 119.300 -0.255 0.000 2.345 195 C HA 0.816 5.276 4.460 -0.000 0.000 0.323 195 C C -0.072 174.768 174.990 -0.249 0.000 1.276 195 C CA -0.797 57.926 59.018 -0.490 0.000 1.543 195 C CB -0.174 27.041 27.740 -0.874 0.000 2.211 195 C HN 0.844 nan 8.230 nan 0.000 0.493 196 I N 4.429 124.845 120.570 -0.257 0.000 2.562 196 I HA 1.003 5.173 4.170 -0.000 0.000 0.301 196 I C 0.059 176.094 176.117 -0.136 0.000 1.003 196 I CA -0.190 61.013 61.300 -0.161 0.000 1.127 196 I CB 1.986 39.872 38.000 -0.190 0.000 1.304 196 I HN 0.779 nan 8.210 nan 0.000 0.446 197 G N 2.488 111.253 108.800 -0.060 0.000 2.600 197 G HA2 0.574 4.534 3.960 -0.000 0.000 0.293 197 G HA3 0.574 4.534 3.960 -0.000 0.000 0.293 197 G C -0.632 174.261 174.900 -0.012 0.000 1.408 197 G CA -0.459 44.604 45.100 -0.062 0.000 0.782 197 G HN 0.987 nan 8.290 nan 0.000 0.482 198 G N -0.753 108.042 108.800 -0.009 0.000 2.716 198 G HA2 0.415 4.375 3.960 -0.000 0.000 0.251 198 G HA3 0.415 4.375 3.960 -0.000 0.000 0.251 198 G C 1.528 176.441 174.900 0.022 0.000 1.224 198 G CA 0.953 46.055 45.100 0.003 0.000 0.891 198 G HN 1.539 nan 8.290 nan 0.000 0.561 199 S N -0.280 115.408 115.700 -0.021 0.000 2.400 199 S HA -0.190 4.280 4.470 -0.000 0.000 0.232 199 S C 1.525 176.113 174.600 -0.020 0.000 1.025 199 S CA 1.754 59.924 58.200 -0.051 0.000 0.993 199 S CB -0.229 62.895 63.200 -0.126 0.000 0.808 199 S HN 0.708 nan 8.310 nan 0.000 0.478 200 D N 0.393 120.811 120.400 0.030 0.000 2.336 200 D HA 0.005 4.645 4.640 -0.000 0.000 0.229 200 D C 1.304 177.792 176.300 0.314 0.000 1.061 200 D CA 0.165 54.277 54.000 0.187 0.000 0.875 200 D CB -0.364 40.584 40.800 0.247 0.000 0.904 200 D HN 0.323 nan 8.370 nan 0.000 0.525 201 Q N -0.709 119.229 119.800 0.230 0.000 2.319 201 Q HA 0.030 4.370 4.340 -0.000 0.000 0.202 201 Q C 1.311 177.479 176.000 0.279 0.000 0.896 201 Q CA -0.306 55.630 55.803 0.220 0.000 0.942 201 Q CB -0.142 28.675 28.738 0.131 0.000 1.083 201 Q HN 0.533 nan 8.270 nan 0.000 0.510 202 W N 1.260 122.639 121.300 0.132 0.000 2.317 202 W HA -0.221 4.439 4.660 -0.000 0.000 0.318 202 W C 1.578 178.170 176.519 0.122 0.000 1.227 202 W CA 1.919 59.335 57.345 0.118 0.000 1.269 202 W CB -0.266 29.266 29.460 0.121 0.000 1.155 202 W HN 0.240 nan 8.180 nan 0.000 0.484 203 G N 0.301 109.243 108.800 0.235 0.000 2.408 203 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.217 203 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.217 203 G C 1.314 176.235 174.900 0.035 0.000 1.150 203 G CA 1.105 46.253 45.100 0.079 0.000 0.776 203 G HN 0.213 nan 8.290 nan 0.000 0.542 204 N N 0.664 119.421 118.700 0.094 0.000 2.142 204 N HA -0.011 4.729 4.740 -0.000 0.000 0.186 204 N C 2.231 177.789 175.510 0.081 0.000 1.023 204 N CA 0.662 53.784 53.050 0.120 0.000 0.852 204 N CB -0.247 38.348 38.487 0.179 0.000 0.998 204 N HN 0.331 nan 8.380 nan 0.000 0.424 205 I N 0.934 121.518 120.570 0.023 0.000 2.179 205 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 205 I C 2.268 178.343 176.117 -0.070 0.000 1.088 205 I CA 1.521 62.821 61.300 0.001 0.000 1.357 205 I CB -0.666 37.300 38.000 -0.058 0.000 1.051 205 I HN 0.267 nan 8.210 nan 0.000 0.409 206 T N -2.705 111.661 114.554 -0.313 0.000 2.881 206 T HA -0.105 4.245 4.350 -0.000 0.000 0.270 206 T C 1.937 176.528 174.700 -0.182 0.000 1.068 206 T CA 1.447 63.334 62.100 -0.356 0.000 1.131 206 T CB -0.341 68.200 68.868 -0.546 0.000 0.871 206 T HN 0.144 nan 8.240 nan 0.000 0.479 207 S N 1.156 116.814 115.700 -0.070 0.000 2.383 207 S HA 0.120 4.590 4.470 -0.000 0.000 0.227 207 S C 2.362 176.970 174.600 0.013 0.000 1.026 207 S CA 0.939 59.142 58.200 0.006 0.000 0.981 207 S CB -0.892 62.432 63.200 0.206 0.000 0.818 207 S HN 0.778 nan 8.310 nan 0.000 0.472 208 G N 1.463 110.315 108.800 0.087 0.000 2.402 208 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.216 208 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.216 208 G C 1.332 176.077 174.900 -0.257 0.000 1.162 208 G CA 0.456 45.630 45.100 0.123 0.000 0.777 208 G HN 0.472 nan 8.290 nan 0.000 0.539 209 I N 1.098 121.489 120.570 -0.298 0.000 2.179 209 I HA -0.148 4.022 4.170 -0.000 0.000 0.242 209 I C 2.275 178.153 176.117 -0.399 0.000 1.088 209 I CA 1.270 62.273 61.300 -0.496 0.000 1.357 209 I CB -0.167 37.626 38.000 -0.345 0.000 1.051 209 I HN 0.052 nan 8.210 nan 0.000 0.409 210 D N 0.604 120.821 120.400 -0.304 0.000 2.117 210 D HA -0.166 4.474 4.640 -0.000 0.000 0.197 210 D C 1.996 178.097 176.300 -0.331 0.000 0.987 210 D CA 1.100 54.922 54.000 -0.297 0.000 0.829 210 D CB -0.342 40.291 40.800 -0.279 0.000 0.961 210 D HN 0.172 nan 8.370 nan 0.000 0.460 211 L N 0.666 121.696 121.223 -0.322 0.000 2.141 211 L HA -0.070 4.270 4.340 -0.000 0.000 0.209 211 L C 2.055 178.710 176.870 -0.358 0.000 1.094 211 L CA 1.528 56.175 54.840 -0.322 0.000 0.763 211 L CB -0.675 41.311 42.059 -0.122 0.000 0.908 211 L HN -0.077 nan 8.230 nan 0.000 0.437 212 T N -0.522 113.811 114.554 -0.367 0.000 2.821 212 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 212 T C 1.981 176.478 174.700 -0.338 0.000 1.046 212 T CA 1.421 63.296 62.100 -0.374 0.000 1.139 212 T CB -0.194 68.377 68.868 -0.495 0.000 0.871 212 T HN 0.365 nan 8.240 nan 0.000 0.454 213 R N 0.729 121.029 120.500 -0.334 0.000 2.066 213 R HA -0.051 4.289 4.340 -0.000 0.000 0.232 213 R C 2.535 178.675 176.300 -0.266 0.000 1.131 213 R CA 1.368 57.304 56.100 -0.272 0.000 0.955 213 R CB -0.118 30.028 30.300 -0.257 0.000 0.851 213 R HN 0.081 nan 8.270 nan 0.000 0.432 214 R N 0.703 121.010 120.500 -0.321 0.000 2.073 214 R HA -0.015 4.325 4.340 -0.000 0.000 0.234 214 R C 2.233 178.287 176.300 -0.410 0.000 1.134 214 R CA 1.580 57.472 56.100 -0.347 0.000 0.952 214 R CB -0.511 29.532 30.300 -0.427 0.000 0.850 214 R HN 0.315 nan 8.270 nan 0.000 0.433 215 L N -1.259 119.644 121.223 -0.533 0.000 2.131 215 L HA -0.045 4.295 4.340 -0.000 0.000 0.206 215 L C 1.306 177.861 176.870 -0.526 0.000 1.087 215 L CA 0.902 55.373 54.840 -0.616 0.000 0.767 215 L CB -0.204 41.338 42.059 -0.863 0.000 0.917 215 L HN 0.350 nan 8.230 nan 0.000 0.441 216 H N -1.244 117.718 119.070 -0.180 0.000 3.233 216 H HA 0.181 4.737 4.556 -0.000 0.000 0.263 216 H C 0.132 175.377 175.328 -0.139 0.000 1.168 216 H CA -0.197 55.762 56.048 -0.149 0.000 1.159 216 H CB 0.635 30.300 29.762 -0.161 0.000 1.593 216 H HN 0.091 nan 8.280 nan 0.000 0.580 217 Q N 0.511 120.261 119.800 -0.084 0.000 2.457 217 Q HA -0.235 4.105 4.340 -0.000 0.000 0.283 217 Q C -0.850 175.100 176.000 -0.084 0.000 1.234 217 Q CA 0.614 56.363 55.803 -0.091 0.000 0.877 217 Q CB -2.441 26.258 28.738 -0.065 0.000 1.250 217 Q HN 0.577 nan 8.270 nan 0.000 0.481 218 N N 0.277 118.917 118.700 -0.100 0.000 2.362 218 N HA 0.320 5.060 4.740 -0.000 0.000 0.298 218 N C -0.747 174.649 175.510 -0.190 0.000 1.048 218 N CA -0.826 52.157 53.050 -0.110 0.000 0.858 218 N CB 1.195 39.631 38.487 -0.085 0.000 1.218 218 N HN 0.169 nan 8.380 nan 0.000 0.488 219 Q N 2.587 122.270 119.800 -0.196 0.000 2.295 219 Q HA 0.347 4.687 4.340 -0.000 0.000 0.259 219 Q C -0.702 175.027 176.000 -0.451 0.000 0.976 219 Q CA -0.577 55.026 55.803 -0.334 0.000 0.923 219 Q CB 0.598 29.157 28.738 -0.298 0.000 1.185 219 Q HN 0.510 nan 8.270 nan 0.000 0.410 220 V N 0.849 120.404 119.914 -0.600 0.000 3.158 220 V HA 0.755 4.875 4.120 -0.000 0.000 0.315 220 V C -0.976 174.696 176.094 -0.704 0.000 1.148 220 V CA -0.944 61.057 62.300 -0.499 0.000 1.042 220 V CB 1.519 33.056 31.823 -0.477 0.000 1.101 220 V HN 0.678 nan 8.190 nan 0.000 0.448 221 F N -0.537 119.467 119.950 0.090 0.000 2.631 221 F HA 0.968 5.495 4.527 -0.000 0.000 0.328 221 F C 0.675 176.584 175.800 0.182 0.000 1.067 221 F CA -0.175 57.883 58.000 0.098 0.000 0.969 221 F CB 2.368 41.411 39.000 0.072 0.000 1.332 221 F HN 0.968 nan 8.300 nan 0.000 0.490 222 G N 0.669 109.647 108.800 0.296 0.000 2.659 222 G HA2 0.690 4.649 3.960 -0.000 0.000 0.296 222 G HA3 0.690 4.649 3.960 -0.000 0.000 0.296 222 G C -2.446 172.597 174.900 0.239 0.000 1.369 222 G CA -0.779 44.430 45.100 0.182 0.000 0.937 222 G HN 0.801 nan 8.290 nan 0.000 0.485 223 L N 0.925 122.263 121.223 0.192 0.000 2.513 223 L HA 0.819 5.159 4.340 -0.000 0.000 0.261 223 L C -0.393 176.587 176.870 0.182 0.000 0.945 223 L CA -0.657 54.321 54.840 0.228 0.000 0.848 223 L CB 2.534 44.683 42.059 0.151 0.000 1.334 223 L HN 0.820 nan 8.230 nan 0.000 0.407 224 T N 1.218 115.891 114.554 0.197 0.000 2.885 224 T HA 0.692 5.042 4.350 -0.000 0.000 0.285 224 T C -0.111 174.602 174.700 0.022 0.000 1.019 224 T CA -0.591 61.578 62.100 0.115 0.000 1.010 224 T CB 1.733 70.694 68.868 0.154 0.000 1.022 224 T HN 0.594 nan 8.240 nan 0.000 0.466 225 V N -0.560 119.338 119.914 -0.027 0.000 2.837 225 V HA 0.767 4.887 4.120 -0.000 0.000 0.310 225 V C -2.487 173.517 176.094 -0.150 0.000 1.059 225 V CA -2.689 59.551 62.300 -0.100 0.000 1.004 225 V CB 0.721 32.464 31.823 -0.133 0.000 1.045 225 V HN 0.877 nan 8.190 nan 0.000 0.465 226 P HA 0.208 nan 4.420 nan 0.000 0.274 226 P C -0.509 176.641 177.300 -0.251 0.000 1.237 226 P CA -0.475 62.484 63.100 -0.236 0.000 0.793 226 P CB 1.077 32.621 31.700 -0.259 0.000 0.977 227 L N 2.819 123.933 121.223 -0.181 0.000 2.477 227 L HA 0.135 4.475 4.340 -0.000 0.000 0.272 227 L C -0.114 176.666 176.870 -0.150 0.000 1.157 227 L CA 0.171 54.932 54.840 -0.132 0.000 0.889 227 L CB -0.708 41.289 42.059 -0.103 0.000 1.158 227 L HN 0.132 nan 8.230 nan 0.000 0.473 228 I N 5.078 125.552 120.570 -0.160 0.000 2.471 228 I HA 0.226 4.396 4.170 -0.000 0.000 0.286 228 I C 0.726 176.859 176.117 0.026 0.000 1.079 228 I CA 0.137 61.310 61.300 -0.212 0.000 1.398 228 I CB 0.418 38.100 38.000 -0.530 0.000 1.403 228 I HN 0.840 nan 8.210 nan 0.000 0.530 229 T N 4.398 119.037 114.554 0.142 0.000 2.930 229 T HA 0.606 4.956 4.350 -0.000 0.000 0.290 229 T C -0.302 174.595 174.700 0.328 0.000 1.052 229 T CA -1.050 61.177 62.100 0.212 0.000 1.017 229 T CB 2.552 71.499 68.868 0.132 0.000 1.137 229 T HN 0.433 nan 8.240 nan 0.000 0.511 230 K N 0.413 120.973 120.400 0.266 0.000 2.203 230 K HA 0.653 4.973 4.320 -0.000 0.000 0.251 230 K C 1.215 177.872 176.600 0.095 0.000 0.944 230 K CA -0.888 55.526 56.287 0.212 0.000 0.829 230 K CB 1.910 34.542 32.500 0.220 0.000 1.125 230 K HN 0.698 nan 8.250 nan 0.000 0.430 231 A N 1.846 124.682 122.820 0.027 0.000 1.978 231 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 231 A C 1.401 178.994 177.584 0.014 0.000 1.170 231 A CA 2.181 54.223 52.037 0.009 0.000 0.636 231 A CB -0.531 18.453 19.000 -0.026 0.000 0.810 231 A HN 0.887 nan 8.150 nan 0.000 0.448 232 D N -1.642 118.766 120.400 0.015 0.000 2.352 232 D HA 0.227 4.867 4.640 -0.000 0.000 0.232 232 D C 1.210 177.525 176.300 0.026 0.000 1.055 232 D CA 0.993 55.001 54.000 0.013 0.000 0.891 232 D CB -0.824 39.978 40.800 0.004 0.000 0.897 232 D HN 0.771 nan 8.370 nan 0.000 0.529 233 G N 0.057 108.882 108.800 0.042 0.000 2.220 233 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.269 233 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.269 233 G C 0.635 175.566 174.900 0.051 0.000 0.977 233 G CA 1.024 46.151 45.100 0.045 0.000 0.634 233 G HN 0.831 nan 8.290 nan 0.000 0.539 234 T N -1.799 112.788 114.554 0.055 0.000 2.788 234 T HA 0.522 4.872 4.350 -0.000 0.000 0.287 234 T C 0.372 175.121 174.700 0.082 0.000 1.007 234 T CA 0.213 62.343 62.100 0.051 0.000 1.005 234 T CB 1.686 70.574 68.868 0.033 0.000 1.012 234 T HN 0.416 nan 8.240 nan 0.000 0.530 235 K N 0.970 121.403 120.400 0.055 0.000 2.349 235 K HA 0.200 4.520 4.320 -0.000 0.000 0.288 235 K C -0.383 176.270 176.600 0.089 0.000 1.058 235 K CA -0.644 55.684 56.287 0.067 0.000 0.953 235 K CB 0.046 32.550 32.500 0.007 0.000 0.997 235 K HN 0.575 nan 8.250 nan 0.000 0.477 236 F N 3.418 123.398 119.950 0.050 0.000 2.572 236 F HA 0.182 4.709 4.527 -0.000 0.000 0.370 236 F C 1.251 177.047 175.800 -0.007 0.000 1.103 236 F CA 1.457 59.505 58.000 0.081 0.000 1.286 236 F CB 0.431 39.502 39.000 0.118 0.000 1.105 236 F HN 0.886 nan 8.300 nan 0.000 0.583 237 G N 4.092 112.157 108.800 -1.225 0.000 2.153 237 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.252 237 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.252 237 G C 0.105 174.602 174.900 -0.671 0.000 0.994 237 G CA 0.424 44.818 45.100 -1.177 0.000 0.698 237 G HN 0.876 nan 8.290 nan 0.000 0.521 238 K N 0.744 120.910 120.400 -0.391 0.000 2.323 238 K HA 0.647 4.967 4.320 -0.000 0.000 0.259 238 K C 0.411 176.907 176.600 -0.173 0.000 0.947 238 K CA 0.043 56.161 56.287 -0.281 0.000 0.819 238 K CB 1.225 33.612 32.500 -0.188 0.000 1.109 238 K HN 0.314 nan 8.250 nan 0.000 0.429 239 T N 0.236 114.691 114.554 -0.166 0.000 2.858 239 T HA 0.262 4.612 4.350 -0.000 0.000 0.285 239 T C 0.721 175.380 174.700 -0.068 0.000 1.052 239 T CA -0.675 61.373 62.100 -0.087 0.000 1.009 239 T CB 1.224 70.052 68.868 -0.066 0.000 1.241 239 T HN 0.505 nan 8.240 nan 0.000 0.542 240 E N 1.062 121.240 120.200 -0.037 0.000 2.058 240 E HA 0.048 4.398 4.350 -0.000 0.000 0.194 240 E C 2.061 178.648 176.600 -0.022 0.000 0.997 240 E CA 1.705 58.091 56.400 -0.023 0.000 0.801 240 E CB -1.148 28.546 29.700 -0.010 0.000 0.746 240 E HN 0.850 nan 8.360 nan 0.000 0.450 241 G N -0.562 108.227 108.800 -0.018 0.000 2.990 241 G HA2 0.325 4.285 3.960 -0.000 0.000 0.206 241 G HA3 0.325 4.285 3.960 -0.000 0.000 0.206 241 G C 0.765 175.656 174.900 -0.015 0.000 1.169 241 G CA 0.343 45.441 45.100 -0.002 0.000 0.819 241 G HN 0.584 nan 8.290 nan 0.000 0.517 242 G N -0.841 107.919 108.800 -0.067 0.000 2.482 242 G HA2 0.328 4.288 3.960 -0.000 0.000 0.214 242 G HA3 0.328 4.288 3.960 -0.000 0.000 0.214 242 G C 0.337 175.067 174.900 -0.283 0.000 1.271 242 G CA -0.206 44.824 45.100 -0.117 0.000 0.944 242 G HN 1.303 nan 8.290 nan 0.000 0.568 243 A N -1.072 121.465 122.820 -0.472 0.000 2.346 243 A HA 0.632 4.952 4.320 -0.000 0.000 0.252 243 A C 0.497 177.592 177.584 -0.814 0.000 1.089 243 A CA 0.567 52.081 52.037 -0.872 0.000 0.797 243 A CB 0.799 18.881 19.000 -1.531 0.000 1.047 243 A HN 1.810 nan 8.150 nan 0.000 0.494 244 V N 1.423 120.867 119.914 -0.782 0.000 2.304 244 V HA 0.175 4.295 4.120 -0.000 0.000 0.269 244 V C -0.639 175.292 176.094 -0.271 0.000 1.036 244 V CA -0.275 61.717 62.300 -0.514 0.000 0.840 244 V CB -0.383 30.949 31.823 -0.818 0.000 1.036 244 V HN 0.806 nan 8.190 nan 0.000 0.466 245 W N 4.062 125.390 121.300 0.046 0.000 2.215 245 W HA 0.426 5.085 4.660 -0.000 0.000 0.342 245 W C 1.201 177.796 176.519 0.127 0.000 1.237 245 W CA -0.716 56.692 57.345 0.106 0.000 1.283 245 W CB 0.614 30.107 29.460 0.055 0.000 1.131 245 W HN 0.393 nan 8.180 nan 0.000 0.606 246 L N 0.980 122.422 121.223 0.365 0.000 2.509 246 L HA 0.021 4.361 4.340 -0.000 0.000 0.222 246 L C 0.616 177.589 176.870 0.171 0.000 1.123 246 L CA 0.357 55.290 54.840 0.154 0.000 0.856 246 L CB -0.520 41.614 42.059 0.125 0.000 0.985 246 L HN 0.390 nan 8.230 nan 0.000 0.456 247 D N 1.754 122.285 120.400 0.218 0.000 2.325 247 D HA 0.086 4.726 4.640 -0.000 0.000 0.251 247 D C -1.441 174.949 176.300 0.150 0.000 1.196 247 D CA -2.235 51.845 54.000 0.134 0.000 0.866 247 D CB 1.652 42.458 40.800 0.010 0.000 1.101 247 D HN -0.087 nan 8.370 nan 0.000 0.476 248 P HA -0.151 nan 4.420 nan 0.000 0.221 248 P C 0.607 177.894 177.300 -0.022 0.000 1.145 248 P CA 1.052 64.134 63.100 -0.030 0.000 0.795 248 P CB 0.425 32.066 31.700 -0.098 0.000 0.775 249 K N -0.209 120.182 120.400 -0.015 0.000 2.365 249 K HA 0.026 4.346 4.320 -0.000 0.000 0.197 249 K C 2.086 178.659 176.600 -0.045 0.000 1.042 249 K CA 0.754 57.020 56.287 -0.034 0.000 0.987 249 K CB 0.076 32.547 32.500 -0.049 0.000 0.779 249 K HN 0.179 nan 8.250 nan 0.000 0.484 250 K N -0.225 120.148 120.400 -0.045 0.000 2.214 250 K HA 0.083 4.403 4.320 -0.000 0.000 0.201 250 K C 0.111 176.769 176.600 0.096 0.000 1.049 250 K CA 0.723 56.962 56.287 -0.080 0.000 0.978 250 K CB 0.861 33.152 32.500 -0.349 0.000 0.842 250 K HN -0.145 nan 8.250 nan 0.000 0.474 251 T N 1.818 116.473 114.554 0.168 0.000 2.906 251 T HA 0.132 4.482 4.350 -0.000 0.000 0.302 251 T C -0.634 174.149 174.700 0.139 0.000 1.002 251 T CA -0.684 61.548 62.100 0.219 0.000 0.988 251 T CB 1.551 70.615 68.868 0.328 0.000 0.972 251 T HN 0.181 nan 8.240 nan 0.000 0.447 252 S N 3.713 119.477 115.700 0.108 0.000 2.568 252 S HA 0.166 4.636 4.470 -0.000 0.000 0.282 252 S C -1.735 172.892 174.600 0.046 0.000 1.338 252 S CA -0.813 57.414 58.200 0.045 0.000 1.045 252 S CB 0.641 63.895 63.200 0.090 0.000 0.873 252 S HN 0.278 nan 8.310 nan 0.000 0.516 253 P HA -0.110 nan 4.420 nan 0.000 0.218 253 P C 1.053 178.493 177.300 0.234 0.000 1.148 253 P CA 1.023 64.054 63.100 -0.116 0.000 0.822 253 P CB -0.138 31.434 31.700 -0.214 0.000 0.784 254 Y N 1.164 121.527 120.300 0.105 0.000 2.114 254 Y HA -0.219 4.331 4.550 -0.000 0.000 0.284 254 Y C 2.460 178.507 175.900 0.245 0.000 1.143 254 Y CA 1.882 60.072 58.100 0.150 0.000 1.135 254 Y CB -0.483 38.022 38.460 0.074 0.000 0.980 254 Y HN -0.229 nan 8.280 nan 0.000 0.499 255 K N -0.764 119.891 120.400 0.426 0.000 2.097 255 K HA -0.208 4.112 4.320 -0.000 0.000 0.206 255 K C 2.066 178.860 176.600 0.324 0.000 1.049 255 K CA 1.515 58.006 56.287 0.340 0.000 0.933 255 K CB -0.607 32.056 32.500 0.271 0.000 0.717 255 K HN 0.342 nan 8.250 nan 0.000 0.442 256 F N 0.267 120.350 119.950 0.221 0.000 2.102 256 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 256 F C 2.014 178.048 175.800 0.390 0.000 1.105 256 F CA 1.568 59.732 58.000 0.273 0.000 1.239 256 F CB -0.500 38.743 39.000 0.404 0.000 0.991 256 F HN 0.117 nan 8.300 nan 0.000 0.474 257 Y N 0.832 121.370 120.300 0.396 0.000 2.181 257 Y HA -0.267 4.283 4.550 -0.000 0.000 0.288 257 Y C 2.504 178.477 175.900 0.122 0.000 1.146 257 Y CA 1.936 60.197 58.100 0.268 0.000 1.164 257 Y CB -0.433 38.101 38.460 0.123 0.000 0.982 257 Y HN 0.064 nan 8.280 nan 0.000 0.515 258 Q N -0.551 119.356 119.800 0.179 0.000 2.124 258 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 258 Q C 2.233 178.214 176.000 -0.032 0.000 0.977 258 Q CA 1.736 57.577 55.803 0.064 0.000 0.850 258 Q CB -0.956 27.846 28.738 0.107 0.000 0.901 258 Q HN 0.659 nan 8.270 nan 0.000 0.429 259 F N -0.567 119.254 119.950 -0.215 0.000 2.161 259 F HA -0.218 4.309 4.527 -0.000 0.000 0.300 259 F C 1.561 177.051 175.800 -0.517 0.000 1.089 259 F CA 1.371 59.114 58.000 -0.428 0.000 1.282 259 F CB -0.276 38.325 39.000 -0.665 0.000 1.010 259 F HN 0.032 nan 8.300 nan 0.000 0.485 260 W N -0.073 121.063 121.300 -0.273 0.000 2.476 260 W HA -0.067 4.592 4.660 -0.000 0.000 0.281 260 W C 2.253 178.563 176.519 -0.348 0.000 1.230 260 W CA 0.079 57.214 57.345 -0.351 0.000 1.287 260 W CB -0.267 29.018 29.460 -0.292 0.000 1.108 260 W HN -0.071 nan 8.180 nan 0.000 0.567 261 I N 0.844 121.320 120.570 -0.157 0.000 2.286 261 I HA -0.282 3.888 4.170 -0.000 0.000 0.248 261 I C 1.762 177.794 176.117 -0.142 0.000 1.115 261 I CA 1.513 62.726 61.300 -0.144 0.000 1.392 261 I CB -1.409 36.523 38.000 -0.114 0.000 1.065 261 I HN 0.087 nan 8.210 nan 0.000 0.418 262 N N 0.712 119.282 118.700 -0.216 0.000 2.575 262 N HA -0.070 4.670 4.740 -0.000 0.000 0.192 262 N C 0.052 175.402 175.510 -0.267 0.000 1.200 262 N CA 0.206 53.118 53.050 -0.229 0.000 0.897 262 N CB -0.150 38.176 38.487 -0.268 0.000 0.990 262 N HN 0.170 nan 8.380 nan 0.000 0.449 263 T N 0.660 115.065 114.554 -0.249 0.000 2.916 263 T HA 0.306 4.656 4.350 -0.000 0.000 0.303 263 T C 0.350 174.937 174.700 -0.188 0.000 1.025 263 T CA -0.200 61.777 62.100 -0.205 0.000 1.142 263 T CB 0.906 69.732 68.868 -0.070 0.000 0.947 263 T HN 0.305 nan 8.240 nan 0.000 0.544 264 A N 2.701 125.403 122.820 -0.197 0.000 2.445 264 A HA 0.207 4.527 4.320 -0.000 0.000 0.242 264 A C 1.367 178.834 177.584 -0.195 0.000 1.075 264 A CA -0.637 51.300 52.037 -0.167 0.000 0.777 264 A CB 0.123 19.039 19.000 -0.140 0.000 1.013 264 A HN 0.856 nan 8.150 nan 0.000 0.493 265 D N 1.717 122.040 120.400 -0.129 0.000 2.149 265 D HA -0.144 4.496 4.640 -0.000 0.000 0.198 265 D C 2.073 178.324 176.300 -0.083 0.000 0.990 265 D CA 1.912 55.854 54.000 -0.096 0.000 0.839 265 D CB -0.238 40.557 40.800 -0.009 0.000 0.948 265 D HN 0.658 nan 8.370 nan 0.000 0.460 266 A N 0.663 123.427 122.820 -0.094 0.000 2.067 266 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 266 A C 1.575 179.051 177.584 -0.178 0.000 1.158 266 A CA 1.293 53.282 52.037 -0.080 0.000 0.661 266 A CB 0.031 18.990 19.000 -0.068 0.000 0.801 266 A HN 0.037 nan 8.150 nan 0.000 0.452 267 D N -1.262 118.928 120.400 -0.350 0.000 2.388 267 D HA 0.030 4.670 4.640 -0.000 0.000 0.208 267 D C 1.838 177.639 176.300 -0.832 0.000 1.035 267 D CA 0.568 54.145 54.000 -0.706 0.000 0.875 267 D CB -0.135 40.007 40.800 -1.097 0.000 0.984 267 D HN 0.160 nan 8.370 nan 0.000 0.508 268 V N 0.777 120.333 119.914 -0.597 0.000 2.392 268 V HA -0.297 3.823 4.120 -0.000 0.000 0.249 268 V C 1.782 177.560 176.094 -0.527 0.000 1.059 268 V CA 1.756 63.733 62.300 -0.539 0.000 1.051 268 V CB -0.409 31.064 31.823 -0.584 0.000 0.658 268 V HN 0.113 nan 8.190 nan 0.000 0.455 269 Y N 0.460 120.667 120.300 -0.155 0.000 2.263 269 Y HA -0.050 4.500 4.550 -0.000 0.000 0.292 269 Y C 2.646 178.433 175.900 -0.187 0.000 1.130 269 Y CA 1.511 59.533 58.100 -0.131 0.000 1.179 269 Y CB -0.539 37.850 38.460 -0.118 0.000 0.998 269 Y HN 0.170 nan 8.280 nan 0.000 0.532 270 R N -1.017 119.376 120.500 -0.178 0.000 2.092 270 R HA -0.129 4.211 4.340 -0.000 0.000 0.231 270 R C 1.833 177.807 176.300 -0.542 0.000 1.119 270 R CA 1.407 57.251 56.100 -0.427 0.000 0.970 270 R CB -0.464 29.613 30.300 -0.371 0.000 0.864 270 R HN 0.218 nan 8.270 nan 0.000 0.440 271 F N 0.961 120.698 119.950 -0.355 0.000 2.234 271 F HA -0.044 4.483 4.527 -0.000 0.000 0.299 271 F C 2.091 177.891 175.800 -0.001 0.000 1.087 271 F CA 0.603 58.597 58.000 -0.010 0.000 1.340 271 F CB -0.703 38.462 39.000 0.275 0.000 1.031 271 F HN -0.037 nan 8.300 nan 0.000 0.500 272 L N -0.185 121.075 121.223 0.062 0.000 2.046 272 L HA -0.249 4.090 4.340 -0.000 0.000 0.208 272 L C 2.369 179.203 176.870 -0.060 0.000 1.077 272 L CA 1.435 56.272 54.840 -0.005 0.000 0.747 272 L CB -0.567 41.475 42.059 -0.028 0.000 0.896 272 L HN 0.067 nan 8.230 nan 0.000 0.432 273 K N -0.301 120.006 120.400 -0.154 0.000 2.057 273 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 273 K C 2.018 178.545 176.600 -0.121 0.000 1.049 273 K CA 1.435 57.616 56.287 -0.175 0.000 0.931 273 K CB -0.246 32.112 32.500 -0.236 0.000 0.714 273 K HN 0.244 nan 8.250 nan 0.000 0.440 274 F N -0.615 119.202 119.950 -0.221 0.000 2.234 274 F HA -0.039 4.488 4.527 -0.000 0.000 0.296 274 F C 1.527 176.909 175.800 -0.696 0.000 1.089 274 F CA 0.256 57.939 58.000 -0.528 0.000 1.343 274 F CB 0.023 38.495 39.000 -0.880 0.000 1.040 274 F HN -0.081 nan 8.300 nan 0.000 0.498 275 F N 0.021 119.989 119.950 0.028 0.000 2.695 275 F HA 0.142 4.669 4.527 -0.000 0.000 0.303 275 F C 0.989 176.723 175.800 -0.110 0.000 1.091 275 F CA -0.094 57.863 58.000 -0.071 0.000 1.300 275 F CB -0.167 38.705 39.000 -0.213 0.000 1.071 275 F HN -0.220 nan 8.300 nan 0.000 0.578 276 T N -4.376 110.152 114.554 -0.044 0.000 2.864 276 T HA 0.418 4.768 4.350 -0.000 0.000 0.289 276 T C -0.152 174.410 174.700 -0.229 0.000 1.082 276 T CA -0.453 61.643 62.100 -0.007 0.000 1.009 276 T CB 1.121 70.005 68.868 0.027 0.000 1.234 276 T HN -0.089 nan 8.240 nan 0.000 0.526 277 F N 0.242 120.204 119.950 0.021 0.000 2.647 277 F HA 0.462 4.989 4.527 -0.000 0.000 0.300 277 F C 0.964 176.766 175.800 0.003 0.000 1.106 277 F CA -0.815 57.194 58.000 0.015 0.000 1.313 277 F CB 0.062 39.075 39.000 0.021 0.000 1.007 277 F HN 0.210 nan 8.300 nan 0.000 0.536 278 M N 0.624 120.275 119.600 0.085 0.000 2.248 278 M HA 0.105 4.585 4.480 -0.000 0.000 0.337 278 M C 0.939 177.251 176.300 0.021 0.000 1.121 278 M CA -0.162 55.169 55.300 0.051 0.000 1.155 278 M CB 0.687 33.301 32.600 0.024 0.000 1.514 278 M HN 0.196 nan 8.290 nan 0.000 0.452 279 S N 2.442 118.156 115.700 0.023 0.000 2.584 279 S HA 0.159 4.629 4.470 -0.000 0.000 0.270 279 S C 1.151 175.746 174.600 -0.008 0.000 1.346 279 S CA -0.834 57.370 58.200 0.007 0.000 1.018 279 S CB 0.650 63.857 63.200 0.011 0.000 0.899 279 S HN 0.608 nan 8.310 nan 0.000 0.542 280 I N 1.334 121.894 120.570 -0.017 0.000 2.286 280 I HA -0.113 4.057 4.170 -0.000 0.000 0.248 280 I C 2.346 178.454 176.117 -0.016 0.000 1.115 280 I CA 1.407 62.693 61.300 -0.022 0.000 1.392 280 I CB -1.761 36.223 38.000 -0.027 0.000 1.065 280 I HN 0.699 nan 8.210 nan 0.000 0.418 281 E N 0.722 120.915 120.200 -0.012 0.000 2.058 281 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 281 E C 2.131 178.727 176.600 -0.006 0.000 0.997 281 E CA 1.289 57.682 56.400 -0.011 0.000 0.801 281 E CB -0.330 29.366 29.700 -0.007 0.000 0.746 281 E HN 0.468 nan 8.360 nan 0.000 0.450 282 E N -0.030 120.171 120.200 0.001 0.000 2.106 282 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 282 E C 1.955 178.563 176.600 0.015 0.000 0.984 282 E CA 0.721 57.126 56.400 0.008 0.000 0.806 282 E CB -0.042 29.667 29.700 0.014 0.000 0.750 282 E HN 0.246 nan 8.360 nan 0.000 0.458 283 I N 1.329 121.908 120.570 0.014 0.000 2.315 283 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 283 I C 1.959 178.092 176.117 0.026 0.000 1.117 283 I CA 0.601 61.924 61.300 0.039 0.000 1.404 283 I CB -0.239 37.779 38.000 0.029 0.000 1.071 283 I HN 0.096 nan 8.210 nan 0.000 0.419 284 N N 1.280 119.972 118.700 -0.014 0.000 2.188 284 N HA -0.118 4.622 4.740 -0.000 0.000 0.184 284 N C 1.910 177.385 175.510 -0.059 0.000 1.018 284 N CA 1.583 54.601 53.050 -0.053 0.000 0.858 284 N CB -0.410 38.047 38.487 -0.051 0.000 0.989 284 N HN 0.337 nan 8.380 nan 0.000 0.426 285 A N 0.912 123.715 122.820 -0.029 0.000 1.930 285 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 285 A C 2.181 179.755 177.584 -0.017 0.000 1.175 285 A CA 0.857 52.880 52.037 -0.025 0.000 0.627 285 A CB -0.592 18.402 19.000 -0.009 0.000 0.815 285 A HN 0.233 nan 8.150 nan 0.000 0.443 286 L N 0.165 121.395 121.223 0.012 0.000 2.093 286 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 286 L C 2.171 179.063 176.870 0.036 0.000 1.085 286 L CA 2.633 57.508 54.840 0.057 0.000 0.755 286 L CB -0.653 41.472 42.059 0.110 0.000 0.904 286 L HN 0.603 nan 8.230 nan 0.000 0.435 287 E N -0.785 119.353 120.200 -0.103 0.000 2.072 287 E HA -0.290 4.059 4.350 -0.000 0.000 0.191 287 E C 2.045 178.457 176.600 -0.313 0.000 0.985 287 E CA 1.140 57.227 56.400 -0.522 0.000 0.801 287 E CB -0.038 29.160 29.700 -0.837 0.000 0.750 287 E HN 0.550 nan 8.360 nan 0.000 0.452 288 E N 1.262 121.351 120.200 -0.185 0.000 2.051 288 E HA -0.251 4.099 4.350 -0.000 0.000 0.192 288 E C 1.863 178.418 176.600 -0.075 0.000 0.991 288 E CA 1.790 58.117 56.400 -0.121 0.000 0.799 288 E CB -0.236 29.414 29.700 -0.083 0.000 0.748 288 E HN 0.391 nan 8.360 nan 0.000 0.449 289 E N -0.158 120.016 120.200 -0.044 0.000 2.070 289 E HA -0.251 4.099 4.350 -0.000 0.000 0.197 289 E C 1.294 177.895 176.600 0.002 0.000 1.004 289 E CA 1.677 58.071 56.400 -0.009 0.000 0.805 289 E CB -0.161 29.548 29.700 0.015 0.000 0.744 289 E HN 0.279 nan 8.360 nan 0.000 0.451 290 D N 0.289 120.697 120.400 0.014 0.000 2.178 290 D HA -0.133 4.507 4.640 -0.000 0.000 0.202 290 D C 1.785 178.089 176.300 0.006 0.000 0.974 290 D CA 0.771 54.798 54.000 0.045 0.000 0.841 290 D CB -0.189 40.694 40.800 0.139 0.000 0.953 290 D HN 0.190 nan 8.370 nan 0.000 0.478 291 K N 0.383 120.755 120.400 -0.045 0.000 2.097 291 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 291 K C 0.772 177.354 176.600 -0.030 0.000 1.049 291 K CA 0.943 57.199 56.287 -0.053 0.000 0.933 291 K CB 0.229 32.673 32.500 -0.094 0.000 0.717 291 K HN 0.013 nan 8.250 nan 0.000 0.442 292 N N -0.311 118.374 118.700 -0.024 0.000 2.203 292 N HA -0.022 4.718 4.740 -0.000 0.000 0.207 292 N C 1.049 176.556 175.510 -0.005 0.000 1.130 292 N CA 0.442 53.482 53.050 -0.016 0.000 0.861 292 N CB 1.095 39.571 38.487 -0.018 0.000 1.005 292 N HN 0.200 nan 8.380 nan 0.000 0.507 293 S N -0.444 115.257 115.700 0.002 0.000 2.439 293 S HA 0.150 4.620 4.470 -0.000 0.000 0.224 293 S C 1.618 176.222 174.600 0.007 0.000 1.029 293 S CA 0.786 58.991 58.200 0.008 0.000 0.946 293 S CB -0.113 63.097 63.200 0.018 0.000 0.797 293 S HN 0.292 nan 8.310 nan 0.000 0.504 294 G N 1.132 109.936 108.800 0.006 0.000 2.148 294 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.254 294 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.254 294 G C -0.055 174.850 174.900 0.008 0.000 0.981 294 G CA 0.604 45.707 45.100 0.005 0.000 0.670 294 G HN 0.645 nan 8.290 nan 0.000 0.528 295 K N -0.197 120.211 120.400 0.013 0.000 2.313 295 K HA 0.801 5.121 4.320 -0.000 0.000 0.235 295 K C 0.701 177.313 176.600 0.019 0.000 1.035 295 K CA -0.442 55.853 56.287 0.014 0.000 0.868 295 K CB 1.542 34.053 32.500 0.018 0.000 1.232 295 K HN 0.546 nan 8.250 nan 0.000 0.459 296 A N 1.792 124.621 122.820 0.015 0.000 2.507 296 A HA 0.189 4.509 4.320 -0.000 0.000 0.235 296 A C -2.215 175.391 177.584 0.036 0.000 1.070 296 A CA -0.643 51.404 52.037 0.017 0.000 0.768 296 A CB -0.720 18.285 19.000 0.007 0.000 1.011 296 A HN 0.334 nan 8.150 nan 0.000 0.502 297 P HA 0.171 nan 4.420 nan 0.000 0.268 297 P C 0.406 177.753 177.300 0.078 0.000 1.204 297 P CA -0.066 63.079 63.100 0.076 0.000 0.768 297 P CB 0.532 32.275 31.700 0.071 0.000 0.842 298 R N 2.668 123.232 120.500 0.108 0.000 2.240 298 R HA 0.040 4.380 4.340 -0.000 0.000 0.203 298 R C 1.876 178.250 176.300 0.123 0.000 1.011 298 R CA 0.777 56.967 56.100 0.148 0.000 1.007 298 R CB -0.390 30.004 30.300 0.157 0.000 0.911 298 R HN 0.491 nan 8.270 nan 0.000 0.468 299 A N 1.488 124.346 122.820 0.064 0.000 1.917 299 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 299 A C 2.008 179.542 177.584 -0.084 0.000 1.182 299 A CA 1.474 53.482 52.037 -0.048 0.000 0.633 299 A CB -0.311 18.530 19.000 -0.265 0.000 0.819 299 A HN 0.195 nan 8.150 nan 0.000 0.448 300 Q N -1.739 118.023 119.800 -0.064 0.000 2.084 300 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 300 Q C 1.921 177.922 176.000 0.002 0.000 0.978 300 Q CA 2.004 57.777 55.803 -0.050 0.000 0.844 300 Q CB -0.590 28.119 28.738 -0.049 0.000 0.898 300 Q HN 0.895 nan 8.270 nan 0.000 0.426 301 Y N -0.328 119.933 120.300 -0.066 0.000 2.200 301 Y HA -0.213 4.337 4.550 -0.000 0.000 0.290 301 Y C 1.870 177.757 175.900 -0.021 0.000 1.137 301 Y CA 0.937 59.016 58.100 -0.034 0.000 1.163 301 Y CB 0.022 38.499 38.460 0.028 0.000 0.988 301 Y HN -0.088 nan 8.280 nan 0.000 0.518 302 V N 0.723 120.514 119.914 -0.205 0.000 2.295 302 V HA -0.317 3.803 4.120 -0.000 0.000 0.246 302 V C 2.378 178.349 176.094 -0.204 0.000 1.049 302 V CA 1.829 63.956 62.300 -0.287 0.000 1.024 302 V CB -0.917 30.824 31.823 -0.136 0.000 0.648 302 V HN 0.518 nan 8.190 nan 0.000 0.447 303 L N 0.874 122.004 121.223 -0.155 0.000 2.012 303 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 303 L C 2.467 179.174 176.870 -0.272 0.000 1.073 303 L CA 2.528 57.258 54.840 -0.183 0.000 0.748 303 L CB -1.030 40.966 42.059 -0.105 0.000 0.891 303 L HN 0.236 nan 8.230 nan 0.000 0.431 304 A N -0.858 121.827 122.820 -0.225 0.000 1.883 304 A HA -0.292 4.028 4.320 -0.000 0.000 0.217 304 A C 2.330 179.825 177.584 -0.149 0.000 1.186 304 A CA 1.886 53.730 52.037 -0.322 0.000 0.624 304 A CB -0.816 17.706 19.000 -0.798 0.000 0.822 304 A HN 0.648 nan 8.150 nan 0.000 0.444 305 E N -0.672 119.496 120.200 -0.053 0.000 2.077 305 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 305 E C 2.182 178.812 176.600 0.051 0.000 0.989 305 E CA 1.338 57.809 56.400 0.119 0.000 0.800 305 E CB -0.150 29.502 29.700 -0.081 0.000 0.746 305 E HN 0.642 nan 8.360 nan 0.000 0.452 306 Q N 0.002 119.773 119.800 -0.048 0.000 2.046 306 Q HA -0.119 4.221 4.340 -0.000 0.000 0.200 306 Q C 2.450 178.454 176.000 0.007 0.000 0.975 306 Q CA 1.554 57.346 55.803 -0.018 0.000 0.836 306 Q CB -0.058 28.657 28.738 -0.038 0.000 0.896 306 Q HN 0.309 nan 8.270 nan 0.000 0.428 307 V N 0.567 120.409 119.914 -0.121 0.000 2.453 307 V HA -0.157 3.963 4.120 -0.000 0.000 0.247 307 V C 2.262 178.501 176.094 0.241 0.000 1.048 307 V CA 1.828 64.077 62.300 -0.086 0.000 1.049 307 V CB -0.863 30.508 31.823 -0.754 0.000 0.672 307 V HN 0.332 nan 8.190 nan 0.000 0.457 308 T N -0.225 114.516 114.554 0.312 0.000 2.788 308 T HA -0.210 4.140 4.350 -0.000 0.000 0.268 308 T C 2.065 176.943 174.700 0.297 0.000 1.044 308 T CA 1.745 64.176 62.100 0.553 0.000 1.139 308 T CB -0.219 69.049 68.868 0.666 0.000 0.867 308 T HN 0.394 nan 8.240 nan 0.000 0.454 309 R N 0.534 121.148 120.500 0.189 0.000 2.066 309 R HA 0.024 4.364 4.340 -0.000 0.000 0.232 309 R C 2.409 178.727 176.300 0.029 0.000 1.131 309 R CA 1.061 57.219 56.100 0.097 0.000 0.955 309 R CB -0.451 29.889 30.300 0.066 0.000 0.851 309 R HN 0.351 nan 8.270 nan 0.000 0.432 310 L N 0.256 121.514 121.223 0.058 0.000 2.043 310 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 310 L C 2.374 179.165 176.870 -0.133 0.000 1.075 310 L CA 1.317 56.174 54.840 0.029 0.000 0.752 310 L CB -0.272 41.914 42.059 0.210 0.000 0.891 310 L HN 0.130 nan 8.230 nan 0.000 0.432 311 V N -1.869 118.006 119.914 -0.065 0.000 2.535 311 V HA -0.156 3.964 4.120 -0.000 0.000 0.246 311 V C 1.615 177.364 176.094 -0.574 0.000 1.045 311 V CA 1.270 63.382 62.300 -0.314 0.000 1.058 311 V CB -0.407 31.164 31.823 -0.420 0.000 0.689 311 V HN 0.461 nan 8.190 nan 0.000 0.461 312 H N -0.717 118.279 119.070 -0.123 0.000 2.923 312 H HA 0.443 4.999 4.556 -0.000 0.000 0.268 312 H C 1.178 176.461 175.328 -0.075 0.000 1.148 312 H CA 0.626 56.608 56.048 -0.109 0.000 1.146 312 H CB 0.575 30.290 29.762 -0.078 0.000 1.607 312 H HN 0.442 nan 8.280 nan 0.000 0.566 313 G N 1.666 110.463 108.800 -0.006 0.000 2.804 313 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.230 313 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.230 313 G C 0.911 175.828 174.900 0.029 0.000 1.386 313 G CA 0.063 45.153 45.100 -0.015 0.000 0.875 313 G HN 0.248 nan 8.290 nan 0.000 0.557 314 E N 0.338 120.545 120.200 0.011 0.000 2.160 314 E HA -0.127 4.223 4.350 -0.000 0.000 0.195 314 E C 2.409 179.023 176.600 0.025 0.000 0.991 314 E CA 1.847 58.259 56.400 0.020 0.000 0.810 314 E CB -0.173 29.531 29.700 0.008 0.000 0.742 314 E HN 0.776 nan 8.360 nan 0.000 0.466 315 E N -0.140 120.071 120.200 0.019 0.000 2.106 315 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 315 E C 2.165 178.780 176.600 0.026 0.000 0.984 315 E CA 0.956 57.366 56.400 0.017 0.000 0.806 315 E CB -0.227 29.477 29.700 0.008 0.000 0.750 315 E HN 0.302 nan 8.360 nan 0.000 0.458 316 G N 1.363 110.194 108.800 0.052 0.000 2.402 316 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.216 316 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 316 G C 1.542 176.486 174.900 0.074 0.000 1.162 316 G CA 0.373 45.510 45.100 0.062 0.000 0.777 316 G HN 0.116 nan 8.290 nan 0.000 0.539 317 L N 0.162 121.438 121.223 0.088 0.000 2.012 317 L HA -0.049 4.291 4.340 -0.000 0.000 0.210 317 L C 2.702 179.560 176.870 -0.020 0.000 1.073 317 L CA 1.885 56.760 54.840 0.059 0.000 0.748 317 L CB -0.538 41.568 42.059 0.078 0.000 0.891 317 L HN 0.134 nan 8.230 nan 0.000 0.431 318 Q N -0.479 119.323 119.800 0.003 0.000 2.084 318 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 318 Q C 2.181 178.179 176.000 -0.002 0.000 0.978 318 Q CA 1.691 57.490 55.803 -0.006 0.000 0.844 318 Q CB -0.330 28.412 28.738 0.006 0.000 0.898 318 Q HN 0.655 nan 8.270 nan 0.000 0.426 319 A N 0.288 123.117 122.820 0.016 0.000 2.070 319 A HA -0.019 4.301 4.320 -0.000 0.000 0.220 319 A C 2.101 179.745 177.584 0.100 0.000 1.159 319 A CA 1.415 53.481 52.037 0.047 0.000 0.656 319 A CB -0.412 18.610 19.000 0.035 0.000 0.800 319 A HN 0.355 nan 8.150 nan 0.000 0.453 320 A N -0.837 121.983 122.820 0.000 0.000 2.168 320 A HA 0.022 4.342 4.320 -0.000 0.000 0.215 320 A C 1.424 178.871 177.584 -0.228 0.000 1.152 320 A CA 1.035 52.985 52.037 -0.145 0.000 0.716 320 A CB -0.046 18.714 19.000 -0.401 0.000 0.794 320 A HN 0.242 nan 8.150 nan 0.000 0.465 321 K N 0.236 120.595 120.400 -0.069 0.000 2.514 321 K HA 0.169 4.489 4.320 -0.000 0.000 0.207 321 K C 0.253 176.919 176.600 0.111 0.000 1.035 321 K CA 0.057 56.334 56.287 -0.017 0.000 1.113 321 K CB 0.125 32.586 32.500 -0.065 0.000 0.846 321 K HN 0.827 nan 8.250 nan 0.000 0.491 322 R N 0.000 120.615 120.500 0.191 0.000 2.786 322 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 322 R CA 0.000 56.164 56.100 0.106 0.000 0.921 322 R CB 0.000 30.329 30.300 0.048 0.000 0.687 322 R HN 0.000 nan 8.270 nan 0.000 0.535