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 3in1_1_B DATA FIRST_RESID 3 DATA SEQUENCE NLDVICIGAA IVDIPLQPVS KNIFDVDSYP LERIAXTTGG DAINEATIIS DATA SEQUENCE RLGHRTALXS RIGKDAAGQF ILDHCRKENI DIQSLKQDVS IDTSINVGLV DATA SEQUENCE TEDGERTFVT NRNGSLWKLN IDDVDFARFS QAKLLSLASI FNSPLLDGKA DATA SEQUENCE LTEIFTQAKA RQXIICADXI KPRLNETLDD IcEALSYVDY LFPNFAEAKL DATA SEQUENCE LTGKETLDEI ADCFLAcGVK TVVIKTGKDG CFIKRGDXTX KVPAVAGITA DATA SEQUENCE IDTIGAGDNF ASGFIAALLE GKNLRECARF ANATAAISVL SVGATTGVKN DATA SEQUENCE RKLVEQLLEE YE 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.523 175.510 0.021 0.000 1.280 3 N CA 0.000 53.058 53.050 0.013 0.000 0.885 3 N CB 0.000 38.492 38.487 0.008 0.000 1.341 4 L N 2.640 123.877 121.223 0.022 0.000 2.385 4 L HA 0.313 4.652 4.340 -0.001 0.000 0.281 4 L C -0.094 176.791 176.870 0.024 0.000 1.106 4 L CA 0.613 55.468 54.840 0.025 0.000 0.856 4 L CB 0.873 42.948 42.059 0.026 0.000 1.186 4 L HN 0.197 nan 8.230 nan 0.000 0.453 5 D N 2.722 123.141 120.400 0.031 0.000 2.324 5 D HA 0.150 4.789 4.640 -0.001 0.000 0.212 5 D C -0.251 176.041 176.300 -0.014 0.000 0.984 5 D CA 0.778 54.788 54.000 0.017 0.000 0.885 5 D CB 0.563 41.397 40.800 0.057 0.000 0.996 5 D HN 0.271 nan 8.370 nan 0.000 0.505 6 V N 1.127 121.038 119.914 -0.005 0.000 2.841 6 V HA 0.417 4.536 4.120 -0.001 0.000 0.310 6 V C -0.530 175.553 176.094 -0.017 0.000 1.090 6 V CA -0.784 61.502 62.300 -0.023 0.000 0.930 6 V CB 2.918 34.730 31.823 -0.019 0.000 1.014 6 V HN -0.123 nan 8.190 nan 0.000 0.425 7 I N 3.256 123.800 120.570 -0.043 0.000 2.382 7 I HA 0.411 4.580 4.170 -0.001 0.000 0.286 7 I C -0.530 175.571 176.117 -0.027 0.000 1.002 7 I CA -0.232 61.048 61.300 -0.034 0.000 1.135 7 I CB 1.495 39.446 38.000 -0.081 0.000 1.288 7 I HN 0.662 nan 8.210 nan 0.000 0.448 8 C N 8.196 127.499 119.300 0.005 0.000 2.329 8 C HA 0.635 5.094 4.460 -0.001 0.000 0.329 8 C C -0.122 174.886 174.990 0.030 0.000 1.275 8 C CA -0.437 58.591 59.018 0.016 0.000 1.726 8 C CB -0.080 27.670 27.740 0.017 0.000 2.291 8 C HN 0.628 nan 8.230 nan 0.000 0.514 9 I N 5.998 126.592 120.570 0.040 0.000 2.389 9 I HA 0.705 4.874 4.170 -0.001 0.000 0.288 9 I C 0.580 176.715 176.117 0.031 0.000 0.999 9 I CA 0.250 61.578 61.300 0.047 0.000 1.129 9 I CB 1.454 39.500 38.000 0.077 0.000 1.288 9 I HN 0.930 nan 8.210 nan 0.000 0.444 10 G N 3.963 112.772 108.800 0.016 0.000 2.342 10 G HA2 0.574 4.533 3.960 -0.001 0.000 0.297 10 G HA3 0.574 4.533 3.960 -0.001 0.000 0.297 10 G C -1.924 172.971 174.900 -0.008 0.000 1.313 10 G CA -0.487 44.613 45.100 -0.001 0.000 0.830 10 G HN 0.689 nan 8.290 nan 0.000 0.506 11 A N -0.478 122.328 122.820 -0.024 0.000 2.309 11 A HA 0.795 5.114 4.320 -0.001 0.000 0.290 11 A C 0.618 178.195 177.584 -0.011 0.000 1.206 11 A CA 0.545 52.569 52.037 -0.022 0.000 0.850 11 A CB 0.321 19.292 19.000 -0.049 0.000 1.118 11 A HN 2.201 nan 8.150 nan 0.000 0.523 12 A N 3.269 126.091 122.820 0.004 0.000 2.289 12 A HA 0.667 4.986 4.320 -0.001 0.000 0.298 12 A C 0.150 177.746 177.584 0.019 0.000 1.208 12 A CA -0.321 51.722 52.037 0.010 0.000 0.845 12 A CB -0.250 18.762 19.000 0.021 0.000 1.125 12 A HN 1.470 nan 8.150 nan 0.000 0.517 13 I N 0.128 120.707 120.570 0.016 0.000 3.466 13 I HA 0.886 5.056 4.170 -0.001 0.000 0.311 13 I C -0.693 175.453 176.117 0.049 0.000 1.155 13 I CA -1.299 60.021 61.300 0.034 0.000 0.959 13 I CB 2.165 40.178 38.000 0.022 0.000 1.332 13 I HN 0.533 nan 8.210 nan 0.000 0.483 14 V N -0.953 118.999 119.914 0.065 0.000 2.823 14 V HA 0.703 4.822 4.120 -0.001 0.000 0.312 14 V C -1.464 174.666 176.094 0.061 0.000 1.072 14 V CA -0.321 62.030 62.300 0.084 0.000 0.937 14 V CB 1.700 33.585 31.823 0.104 0.000 1.013 14 V HN 0.767 nan 8.190 nan 0.000 0.430 15 D N 2.696 123.134 120.400 0.063 0.000 2.342 15 D HA 0.666 5.305 4.640 -0.001 0.000 0.243 15 D C -0.747 175.581 176.300 0.047 0.000 1.019 15 D CA -0.165 53.877 54.000 0.070 0.000 0.864 15 D CB 2.686 43.540 40.800 0.090 0.000 1.315 15 D HN 0.666 nan 8.370 nan 0.000 0.468 16 I N 2.955 123.554 120.570 0.047 0.000 2.537 16 I HA 0.184 4.353 4.170 -0.001 0.000 0.276 16 I C -2.424 173.703 176.117 0.016 0.000 1.063 16 I CA -1.772 59.535 61.300 0.012 0.000 1.144 16 I CB 2.103 40.097 38.000 -0.010 0.000 1.252 16 I HN -0.085 nan 8.210 nan 0.000 0.480 17 P HA 0.290 nan 4.420 nan 0.000 0.281 17 P C -0.993 176.284 177.300 -0.039 0.000 1.252 17 P CA -0.193 62.904 63.100 -0.006 0.000 0.778 17 P CB 1.369 33.079 31.700 0.016 0.000 0.895 18 L N 4.336 125.513 121.223 -0.077 0.000 2.316 18 L HA 0.455 4.795 4.340 -0.001 0.000 0.280 18 L C 0.330 177.134 176.870 -0.109 0.000 1.006 18 L CA -0.193 54.591 54.840 -0.094 0.000 0.836 18 L CB 1.161 43.144 42.059 -0.127 0.000 1.221 18 L HN 0.334 nan 8.230 nan 0.000 0.418 19 Q N 4.668 124.423 119.800 -0.076 0.000 2.340 19 Q HA 0.553 4.892 4.340 -0.001 0.000 0.276 19 Q C -2.711 173.268 176.000 -0.035 0.000 1.048 19 Q CA -1.544 54.219 55.803 -0.066 0.000 0.832 19 Q CB 3.425 32.133 28.738 -0.050 0.000 1.373 19 Q HN 0.329 nan 8.270 nan 0.000 0.409 20 P HA 0.410 nan 4.420 nan 0.000 0.301 20 P C -1.015 176.254 177.300 -0.053 0.000 1.350 20 P CA -0.640 62.435 63.100 -0.042 0.000 0.941 20 P CB 1.734 33.425 31.700 -0.017 0.000 1.128 21 V N -0.523 119.309 119.914 -0.136 0.000 2.994 21 V HA 0.625 4.744 4.120 -0.001 0.000 0.318 21 V C 0.224 176.247 176.094 -0.119 0.000 1.085 21 V CA -0.807 61.334 62.300 -0.266 0.000 0.998 21 V CB 1.310 32.798 31.823 -0.558 0.000 1.063 21 V HN 0.512 nan 8.190 nan 0.000 0.447 22 S N 0.923 116.609 115.700 -0.023 0.000 2.576 22 S HA 0.229 4.698 4.470 -0.001 0.000 0.276 22 S C 0.883 175.480 174.600 -0.005 0.000 1.339 22 S CA -0.226 58.017 58.200 0.072 0.000 1.039 22 S CB 1.146 64.478 63.200 0.221 0.000 0.902 22 S HN 0.928 nan 8.310 nan 0.000 0.516 23 K N 2.103 122.511 120.400 0.013 0.000 2.063 23 K HA -0.021 4.298 4.320 -0.001 0.000 0.208 23 K C 0.433 177.052 176.600 0.031 0.000 1.048 23 K CA 1.422 57.713 56.287 0.006 0.000 0.928 23 K CB -0.131 32.378 32.500 0.015 0.000 0.713 23 K HN 0.402 nan 8.250 nan 0.000 0.442 24 N N 1.383 120.120 118.700 0.061 0.000 3.298 24 N HA 0.040 4.779 4.740 -0.001 0.000 0.292 24 N C 0.732 176.319 175.510 0.127 0.000 1.271 24 N CA 0.009 53.118 53.050 0.099 0.000 1.184 24 N CB -0.013 38.529 38.487 0.091 0.000 1.452 24 N HN 0.209 nan 8.380 nan 0.000 0.534 25 I N 0.361 120.971 120.570 0.067 0.000 2.185 25 I HA -0.264 3.906 4.170 -0.001 0.000 0.246 25 I C 0.340 176.432 176.117 -0.043 0.000 1.088 25 I CA 1.391 62.660 61.300 -0.051 0.000 1.347 25 I CB 0.120 37.950 38.000 -0.284 0.000 1.041 25 I HN 0.118 nan 8.210 nan 0.000 0.415 26 F N 1.169 121.179 119.950 0.100 0.000 2.390 26 F HA 0.206 4.732 4.527 -0.001 0.000 0.307 26 F C 0.469 176.320 175.800 0.084 0.000 1.227 26 F CA 0.107 58.163 58.000 0.094 0.000 1.179 26 F CB 0.052 39.082 39.000 0.049 0.000 1.280 26 F HN 0.272 nan 8.300 nan 0.000 0.548 27 D N -0.987 119.556 120.400 0.238 0.000 5.036 27 D HA 0.089 4.728 4.640 -0.001 0.000 0.231 27 D C -0.310 176.012 176.300 0.036 0.000 1.396 27 D CA 0.754 54.824 54.000 0.116 0.000 1.180 27 D CB -0.758 40.102 40.800 0.100 0.000 0.614 27 D HN 1.040 nan 8.370 nan 0.000 0.300 28 V N -1.971 117.935 119.914 -0.013 0.000 1.167 28 V HA 0.015 4.134 4.120 -0.001 0.000 0.091 28 V C 1.119 177.157 176.094 -0.094 0.000 2.433 28 V CA 0.854 63.083 62.300 -0.118 0.000 3.625 28 V CB -1.375 30.254 31.823 -0.322 0.000 0.944 28 V HN 0.987 nan 8.190 nan 0.000 0.994 29 D N 0.314 120.677 120.400 -0.063 0.000 1.839 29 D HA -0.106 4.533 4.640 -0.001 0.000 0.189 29 D C 0.405 176.682 176.300 -0.039 0.000 1.186 29 D CA 1.481 55.467 54.000 -0.023 0.000 1.191 29 D CB -1.207 39.582 40.800 -0.018 0.000 1.310 29 D HN 0.898 nan 8.370 nan 0.000 0.607 30 S N -1.003 114.613 115.700 -0.141 0.000 2.541 30 S HA 0.656 5.125 4.470 -0.001 0.000 0.271 30 S C -1.516 172.895 174.600 -0.316 0.000 1.133 30 S CA -0.518 57.612 58.200 -0.116 0.000 0.876 30 S CB 2.094 65.246 63.200 -0.081 0.000 1.105 30 S HN 0.163 nan 8.310 nan 0.000 0.470 31 Y N 2.067 122.335 120.300 -0.055 0.000 2.535 31 Y HA 0.329 4.878 4.550 -0.001 0.000 0.341 31 Y C -2.305 173.570 175.900 -0.042 0.000 1.041 31 Y CA -1.667 56.401 58.100 -0.052 0.000 1.307 31 Y CB 1.197 39.616 38.460 -0.068 0.000 1.095 31 Y HN 0.379 nan 8.280 nan 0.000 0.534 32 P HA 0.194 nan 4.420 nan 0.000 0.268 32 P C -0.288 177.037 177.300 0.042 0.000 1.541 32 P CA 0.163 63.284 63.100 0.036 0.000 1.093 32 P CB 0.605 32.308 31.700 0.005 0.000 1.551 33 L N 1.733 122.983 121.223 0.045 0.000 2.466 33 L HA 0.131 4.470 4.340 -0.001 0.000 0.257 33 L C 2.175 179.054 176.870 0.015 0.000 1.189 33 L CA -0.264 54.593 54.840 0.029 0.000 0.813 33 L CB 0.450 42.518 42.059 0.015 0.000 1.118 33 L HN 0.343 nan 8.230 nan 0.000 0.471 34 E N 0.747 120.953 120.200 0.011 0.000 2.150 34 E HA -0.093 4.256 4.350 -0.001 0.000 0.193 34 E C 0.530 177.133 176.600 0.005 0.000 0.985 34 E CA 0.821 57.226 56.400 0.008 0.000 0.814 34 E CB 0.455 30.159 29.700 0.007 0.000 0.752 34 E HN 0.472 nan 8.360 nan 0.000 0.466 35 R N -0.537 119.964 120.500 0.003 0.000 2.634 35 R HA 0.397 4.736 4.340 -0.001 0.000 0.263 35 R C -1.929 174.367 176.300 -0.005 0.000 1.060 35 R CA -0.507 55.593 56.100 0.001 0.000 0.898 35 R CB 1.120 31.423 30.300 0.005 0.000 1.253 35 R HN 0.027 nan 8.270 nan 0.000 0.461 36 I N 3.361 123.924 120.570 -0.010 0.000 2.497 36 I HA 0.645 4.814 4.170 -0.001 0.000 0.284 36 I C -0.630 175.471 176.117 -0.027 0.000 1.060 36 I CA -0.484 60.804 61.300 -0.020 0.000 1.071 36 I CB 1.795 39.781 38.000 -0.024 0.000 1.216 36 I HN 0.828 nan 8.210 nan 0.000 0.442 40 T N 0.416 114.992 114.554 0.037 0.000 2.898 40 T HA 0.702 5.051 4.350 -0.001 0.000 0.301 40 T C 0.636 175.290 174.700 -0.077 0.000 1.049 40 T CA 0.032 62.070 62.100 -0.103 0.000 1.095 40 T CB 1.265 69.816 68.868 -0.528 0.000 0.976 40 T HN 1.075 nan 8.240 nan 0.000 0.539 41 G N -1.128 107.645 108.800 -0.046 0.000 2.663 41 G HA2 0.763 4.722 3.960 -0.001 0.000 0.299 41 G HA3 0.763 4.722 3.960 -0.001 0.000 0.299 41 G C -0.207 174.674 174.900 -0.030 0.000 1.372 41 G CA -0.312 44.770 45.100 -0.030 0.000 0.781 41 G HN 1.793 nan 8.290 nan 0.000 0.491 42 G N -0.979 107.800 108.800 -0.035 0.000 2.697 42 G HA2 0.038 3.997 3.960 -0.001 0.000 0.686 42 G HA3 0.038 3.997 3.960 -0.001 0.000 0.686 42 G C 0.164 175.047 174.900 -0.028 0.000 1.179 42 G CA 0.340 45.417 45.100 -0.038 0.000 0.765 42 G HN 0.599 nan 8.290 nan 0.000 0.649 43 D N 0.656 121.038 120.400 -0.029 0.000 2.104 43 D HA -0.173 4.466 4.640 -0.001 0.000 0.194 43 D C 2.771 179.067 176.300 -0.006 0.000 0.994 43 D CA 2.079 56.068 54.000 -0.017 0.000 0.830 43 D CB -0.156 40.635 40.800 -0.016 0.000 0.959 43 D HN 0.836 nan 8.370 nan 0.000 0.452 44 A N 1.326 124.143 122.820 -0.004 0.000 1.883 44 A HA -0.168 4.152 4.320 -0.001 0.000 0.217 44 A C 2.397 179.990 177.584 0.015 0.000 1.186 44 A CA 1.063 53.104 52.037 0.007 0.000 0.624 44 A CB -0.756 18.248 19.000 0.007 0.000 0.822 44 A HN 0.179 nan 8.150 nan 0.000 0.444 45 I N -0.084 120.493 120.570 0.012 0.000 2.202 45 I HA -0.251 3.918 4.170 -0.001 0.000 0.242 45 I C 2.080 178.222 176.117 0.040 0.000 1.091 45 I CA 1.289 62.605 61.300 0.027 0.000 1.368 45 I CB -0.656 37.340 38.000 -0.005 0.000 1.058 45 I HN 0.311 nan 8.210 nan 0.000 0.410 46 N N 1.067 119.778 118.700 0.018 0.000 2.104 46 N HA -0.195 4.544 4.740 -0.001 0.000 0.190 46 N C 1.753 177.282 175.510 0.030 0.000 1.024 46 N CA 1.425 54.490 53.050 0.026 0.000 0.853 46 N CB -0.345 38.148 38.487 0.009 0.000 1.008 46 N HN 0.449 nan 8.380 nan 0.000 0.424 47 E N 0.664 120.875 120.200 0.018 0.000 2.047 47 E HA -0.042 4.307 4.350 -0.001 0.000 0.191 47 E C 2.034 178.649 176.600 0.024 0.000 0.987 47 E CA 1.109 57.516 56.400 0.011 0.000 0.799 47 E CB -0.146 29.553 29.700 -0.002 0.000 0.752 47 E HN 0.350 nan 8.360 nan 0.000 0.449 48 A N 0.799 123.637 122.820 0.030 0.000 1.917 48 A HA -0.244 4.075 4.320 -0.001 0.000 0.219 48 A C 2.375 179.982 177.584 0.039 0.000 1.182 48 A CA 2.191 54.248 52.037 0.034 0.000 0.633 48 A CB -1.056 17.966 19.000 0.037 0.000 0.819 48 A HN 0.220 nan 8.150 nan 0.000 0.448 49 T N 0.417 115.008 114.554 0.060 0.000 2.674 49 T HA -0.107 4.242 4.350 -0.001 0.000 0.265 49 T C 1.801 176.526 174.700 0.040 0.000 1.039 49 T CA 1.536 63.674 62.100 0.064 0.000 1.150 49 T CB -0.289 68.669 68.868 0.150 0.000 0.864 49 T HN 0.328 nan 8.240 nan 0.000 0.427 50 I N 0.967 121.563 120.570 0.043 0.000 2.315 50 I HA -0.022 4.147 4.170 -0.001 0.000 0.248 50 I C 2.361 178.508 176.117 0.050 0.000 1.117 50 I CA 1.001 62.324 61.300 0.038 0.000 1.404 50 I CB -1.238 36.780 38.000 0.029 0.000 1.071 50 I HN 0.277 nan 8.210 nan 0.000 0.419 51 I N 0.464 121.065 120.570 0.052 0.000 2.286 51 I HA -0.273 3.896 4.170 -0.001 0.000 0.248 51 I C 2.564 178.732 176.117 0.085 0.000 1.115 51 I CA 1.093 62.440 61.300 0.078 0.000 1.392 51 I CB -0.255 37.779 38.000 0.056 0.000 1.065 51 I HN 0.133 nan 8.210 nan 0.000 0.418 52 S N 0.410 116.138 115.700 0.046 0.000 2.368 52 S HA -0.119 4.350 4.470 -0.001 0.000 0.224 52 S C 2.022 176.624 174.600 0.003 0.000 1.029 52 S CA 1.126 59.338 58.200 0.019 0.000 0.988 52 S CB -0.206 62.991 63.200 -0.005 0.000 0.838 52 S HN 0.386 nan 8.310 nan 0.000 0.462 53 R N 0.694 121.199 120.500 0.009 0.000 2.189 53 R HA 0.109 4.448 4.340 -0.001 0.000 0.223 53 R C 1.614 177.923 176.300 0.014 0.000 1.092 53 R CA 0.690 56.791 56.100 0.002 0.000 0.989 53 R CB -0.311 29.994 30.300 0.007 0.000 0.876 53 R HN 0.362 nan 8.270 nan 0.000 0.457 54 L N -0.396 120.856 121.223 0.048 0.000 2.599 54 L HA 0.116 4.455 4.340 -0.001 0.000 0.230 54 L C 0.993 177.842 176.870 -0.035 0.000 1.141 54 L CA 0.517 55.406 54.840 0.082 0.000 0.877 54 L CB 0.159 42.337 42.059 0.199 0.000 1.009 54 L HN 0.481 nan 8.230 nan 0.000 0.447 55 G N -0.766 107.972 108.800 -0.104 0.000 2.148 55 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.203 55 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.203 55 G C -0.017 174.611 174.900 -0.453 0.000 0.993 55 G CA -0.630 44.310 45.100 -0.267 0.000 0.661 55 G HN 0.401 nan 8.290 nan 0.000 0.518 56 H N -0.152 118.905 119.070 -0.022 0.000 2.547 56 H HA 0.419 4.974 4.556 -0.002 0.000 0.342 56 H C 0.380 175.696 175.328 -0.020 0.000 1.048 56 H CA -0.738 55.294 56.048 -0.027 0.000 1.204 56 H CB 1.486 31.228 29.762 -0.033 0.000 1.493 56 H HN 0.288 nan 8.280 nan 0.000 0.511 57 R N 2.172 122.717 120.500 0.076 0.000 2.449 57 R HA 0.163 4.502 4.340 -0.001 0.000 0.296 57 R C -0.686 175.641 176.300 0.044 0.000 1.047 57 R CA 0.291 56.414 56.100 0.039 0.000 1.018 57 R CB 0.342 30.654 30.300 0.021 0.000 0.962 57 R HN 0.545 nan 8.270 nan 0.000 0.428 58 T N 2.354 116.925 114.554 0.030 0.000 2.893 58 T HA 0.636 4.985 4.350 -0.001 0.000 0.291 58 T C -1.150 173.561 174.700 0.018 0.000 1.028 58 T CA -0.660 61.454 62.100 0.024 0.000 0.995 58 T CB 1.916 70.800 68.868 0.026 0.000 1.051 58 T HN 0.686 nan 8.240 nan 0.000 0.470 59 A N 1.965 124.797 122.820 0.019 0.000 2.350 59 A HA 0.858 5.177 4.320 -0.001 0.000 0.324 59 A C -1.002 176.597 177.584 0.025 0.000 1.118 59 A CA -0.580 51.471 52.037 0.023 0.000 0.783 59 A CB 1.070 20.089 19.000 0.031 0.000 1.236 59 A HN 0.677 nan 8.150 nan 0.000 0.457 63 R N 1.636 122.141 120.500 0.009 0.000 2.510 63 R HA 0.684 5.023 4.340 -0.001 0.000 0.287 63 R C -0.838 175.476 176.300 0.024 0.000 1.084 63 R CA -0.578 55.530 56.100 0.013 0.000 0.934 63 R CB 0.700 31.005 30.300 0.009 0.000 1.201 63 R HN 0.743 nan 8.270 nan 0.000 0.431 64 I N 0.033 120.620 120.570 0.028 0.000 3.264 64 I HA 0.776 4.945 4.170 -0.001 0.000 0.309 64 I C 0.287 176.426 176.117 0.037 0.000 1.099 64 I CA -1.414 59.909 61.300 0.038 0.000 0.989 64 I CB 1.715 39.741 38.000 0.043 0.000 1.250 64 I HN 0.593 nan 8.210 nan 0.000 0.478 65 G N 0.618 109.444 108.800 0.043 0.000 2.507 65 G HA2 0.263 4.222 3.960 -0.001 0.000 0.271 65 G HA3 0.263 4.222 3.960 -0.001 0.000 0.271 65 G C -0.433 174.489 174.900 0.037 0.000 1.189 65 G CA -0.634 44.489 45.100 0.038 0.000 0.859 65 G HN 0.731 nan 8.290 nan 0.000 0.542 66 K N 1.065 121.484 120.400 0.031 0.000 2.758 66 K HA 0.159 4.478 4.320 -0.001 0.000 0.250 66 K C -0.586 176.033 176.600 0.032 0.000 1.268 66 K CA -0.277 56.028 56.287 0.030 0.000 1.228 66 K CB -0.317 32.198 32.500 0.024 0.000 1.715 66 K HN 0.687 nan 8.250 nan 0.000 0.334 67 D N -1.041 119.382 120.400 0.038 0.000 2.689 67 D HA 0.262 4.901 4.640 -0.001 0.000 0.255 67 D C 0.864 177.192 176.300 0.047 0.000 1.113 67 D CA -0.711 53.311 54.000 0.036 0.000 1.115 67 D CB 0.415 41.234 40.800 0.033 0.000 1.334 67 D HN -0.059 nan 8.370 nan 0.000 0.621 68 A N -0.154 122.690 122.820 0.040 0.000 1.902 68 A HA 0.086 4.406 4.320 -0.001 0.000 0.217 68 A C 2.141 179.773 177.584 0.079 0.000 1.181 68 A CA 2.503 54.569 52.037 0.049 0.000 0.623 68 A CB -1.488 17.524 19.000 0.020 0.000 0.818 68 A HN 0.663 nan 8.150 nan 0.000 0.443 69 A N -0.419 122.438 122.820 0.061 0.000 1.908 69 A HA 0.085 4.404 4.320 -0.001 0.000 0.218 69 A C 2.438 180.118 177.584 0.160 0.000 1.181 69 A CA 2.057 54.150 52.037 0.094 0.000 0.627 69 A CB -1.466 17.569 19.000 0.057 0.000 0.818 69 A HN 0.749 nan 8.150 nan 0.000 0.445 70 G N -0.965 107.900 108.800 0.108 0.000 2.446 70 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.217 70 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.217 70 G C 1.604 176.570 174.900 0.108 0.000 1.168 70 G CA 1.370 46.528 45.100 0.097 0.000 0.771 70 G HN 0.552 nan 8.290 nan 0.000 0.551 71 Q N -0.313 119.553 119.800 0.110 0.000 2.135 71 Q HA -0.124 4.215 4.340 -0.001 0.000 0.204 71 Q C 2.065 178.153 176.000 0.146 0.000 0.981 71 Q CA 1.434 57.300 55.803 0.105 0.000 0.856 71 Q CB -0.585 28.211 28.738 0.097 0.000 0.902 71 Q HN 0.432 nan 8.270 nan 0.000 0.425 72 F N -0.028 119.941 119.950 0.030 0.000 2.126 72 F HA -0.151 4.376 4.527 -0.001 0.000 0.299 72 F C 1.698 177.531 175.800 0.055 0.000 1.096 72 F CA 1.464 59.487 58.000 0.037 0.000 1.255 72 F CB -0.257 38.758 39.000 0.025 0.000 0.997 72 F HN 0.127 nan 8.300 nan 0.000 0.479 73 I N -0.172 120.441 120.570 0.071 0.000 2.226 73 I HA -0.329 3.840 4.170 -0.001 0.000 0.245 73 I C 2.321 178.430 176.117 -0.012 0.000 1.100 73 I CA 1.226 62.518 61.300 -0.014 0.000 1.374 73 I CB -0.570 37.461 38.000 0.052 0.000 1.057 73 I HN 0.160 nan 8.210 nan 0.000 0.413 74 L N 0.177 121.407 121.223 0.011 0.000 2.131 74 L HA -0.218 4.121 4.340 -0.001 0.000 0.210 74 L C 2.068 178.924 176.870 -0.024 0.000 1.092 74 L CA 1.100 55.943 54.840 0.005 0.000 0.759 74 L CB -0.718 41.353 42.059 0.019 0.000 0.903 74 L HN 0.269 nan 8.230 nan 0.000 0.435 75 D N -1.081 119.289 120.400 -0.050 0.000 2.144 75 D HA -0.203 4.437 4.640 -0.001 0.000 0.200 75 D C 1.977 178.208 176.300 -0.115 0.000 0.978 75 D CA 1.306 55.261 54.000 -0.075 0.000 0.833 75 D CB -0.136 40.620 40.800 -0.074 0.000 0.961 75 D HN 0.425 nan 8.370 nan 0.000 0.470 76 H N 0.035 118.937 119.070 -0.281 0.000 2.357 76 H HA -0.067 4.488 4.556 -0.001 0.000 0.301 76 H C 2.066 177.311 175.328 -0.138 0.000 1.082 76 H CA 1.818 57.712 56.048 -0.255 0.000 1.342 76 H CB -0.281 29.285 29.762 -0.327 0.000 1.389 76 H HN 0.043 nan 8.280 nan 0.000 0.511 77 C N 0.361 119.626 119.300 -0.058 0.000 2.436 77 C HA -0.079 4.380 4.460 -0.001 0.000 0.277 77 C C 2.786 177.709 174.990 -0.113 0.000 1.241 77 C CA 1.172 60.144 59.018 -0.078 0.000 1.721 77 C CB -0.882 26.857 27.740 -0.002 0.000 2.043 77 C HN 0.607 nan 8.230 nan 0.000 0.472 78 R N 1.075 121.525 120.500 -0.084 0.000 2.103 78 R HA -0.206 4.133 4.340 -0.001 0.000 0.242 78 R C 2.213 178.456 176.300 -0.095 0.000 1.142 78 R CA 2.094 58.151 56.100 -0.071 0.000 0.960 78 R CB -0.283 29.987 30.300 -0.049 0.000 0.858 78 R HN 0.552 nan 8.270 nan 0.000 0.439 79 K N 0.876 121.196 120.400 -0.133 0.000 2.097 79 K HA -0.139 4.180 4.320 -0.001 0.000 0.206 79 K C 1.303 177.801 176.600 -0.170 0.000 1.049 79 K CA 1.625 57.825 56.287 -0.144 0.000 0.933 79 K CB 0.107 32.506 32.500 -0.168 0.000 0.717 79 K HN 0.034 nan 8.250 nan 0.000 0.442 80 E N 0.870 120.925 120.200 -0.241 0.000 2.489 80 E HA 0.012 4.361 4.350 -0.001 0.000 0.193 80 E C -0.313 176.215 176.600 -0.119 0.000 1.057 80 E CA 0.106 56.380 56.400 -0.210 0.000 0.866 80 E CB -0.030 29.487 29.700 -0.306 0.000 0.916 80 E HN 0.385 nan 8.360 nan 0.000 0.500 81 N N 0.485 119.127 118.700 -0.097 0.000 2.776 81 N HA -0.200 4.539 4.740 -0.001 0.000 0.249 81 N C -0.374 175.110 175.510 -0.044 0.000 1.111 81 N CA 0.587 53.602 53.050 -0.060 0.000 0.711 81 N CB -1.752 36.705 38.487 -0.050 0.000 1.065 81 N HN 0.281 nan 8.380 nan 0.000 0.556 82 I N 0.805 121.346 120.570 -0.049 0.000 2.395 82 I HA 0.062 4.231 4.170 -0.001 0.000 0.289 82 I C 0.907 177.016 176.117 -0.013 0.000 1.023 82 I CA -0.489 60.797 61.300 -0.023 0.000 1.350 82 I CB 0.909 38.900 38.000 -0.016 0.000 1.409 82 I HN -0.045 nan 8.210 nan 0.000 0.507 83 D N 7.684 128.083 120.400 -0.001 0.000 2.371 83 D HA 0.071 4.710 4.640 -0.001 0.000 0.256 83 D C 0.520 176.825 176.300 0.008 0.000 1.193 83 D CA 0.008 54.010 54.000 0.004 0.000 0.881 83 D CB 0.912 41.718 40.800 0.011 0.000 1.143 83 D HN 0.516 nan 8.370 nan 0.000 0.473 84 I N 0.555 121.128 120.570 0.006 0.000 3.877 84 I HA 0.153 4.322 4.170 -0.001 0.000 0.332 84 I C 1.434 177.557 176.117 0.009 0.000 1.525 84 I CA -0.609 60.697 61.300 0.009 0.000 1.146 84 I CB 0.163 38.167 38.000 0.007 0.000 1.137 84 I HN 0.251 nan 8.210 nan 0.000 0.424 85 Q N 1.537 121.343 119.800 0.010 0.000 2.096 85 Q HA -0.109 4.230 4.340 -0.001 0.000 0.204 85 Q C 1.710 177.714 176.000 0.007 0.000 0.982 85 Q CA 2.096 57.905 55.803 0.009 0.000 0.850 85 Q CB 0.137 28.882 28.738 0.012 0.000 0.901 85 Q HN 0.582 nan 8.270 nan 0.000 0.422 86 S N 0.060 115.766 115.700 0.011 0.000 2.634 86 S HA 0.092 4.562 4.470 -0.001 0.000 0.221 86 S C -0.145 174.457 174.600 0.003 0.000 0.952 86 S CA -0.238 57.964 58.200 0.004 0.000 0.930 86 S CB 0.270 63.479 63.200 0.014 0.000 0.780 86 S HN 0.150 nan 8.310 nan 0.000 0.498 87 L N 3.353 124.580 121.223 0.008 0.000 2.353 87 L HA 0.426 4.765 4.340 -0.001 0.000 0.269 87 L C -0.472 176.404 176.870 0.009 0.000 1.085 87 L CA -0.381 54.465 54.840 0.010 0.000 0.938 87 L CB -0.225 41.844 42.059 0.016 0.000 1.312 87 L HN -0.214 nan 8.230 nan 0.000 0.429 88 K N 3.135 123.537 120.400 0.005 0.000 2.202 88 K HA 0.318 4.638 4.320 -0.001 0.000 0.264 88 K C -0.330 176.277 176.600 0.012 0.000 1.010 88 K CA -0.174 56.116 56.287 0.005 0.000 0.940 88 K CB 0.841 33.340 32.500 -0.002 0.000 0.983 88 K HN 0.571 nan 8.250 nan 0.000 0.475 89 Q N 0.994 120.802 119.800 0.014 0.000 2.282 89 Q HA 0.204 4.543 4.340 -0.001 0.000 0.260 89 Q C -0.860 175.150 176.000 0.017 0.000 0.964 89 Q CA -0.548 55.267 55.803 0.020 0.000 0.880 89 Q CB 1.798 30.549 28.738 0.022 0.000 1.286 89 Q HN 0.379 nan 8.270 nan 0.000 0.445 90 D N 2.159 122.570 120.400 0.020 0.000 2.492 90 D HA 0.078 4.717 4.640 -0.001 0.000 0.248 90 D C 0.168 176.480 176.300 0.020 0.000 1.101 90 D CA -0.400 53.610 54.000 0.018 0.000 0.840 90 D CB 2.319 43.131 40.800 0.019 0.000 1.209 90 D HN 0.365 nan 8.370 nan 0.000 0.524 91 V N 3.816 123.740 119.914 0.017 0.000 2.626 91 V HA -0.168 3.951 4.120 -0.001 0.000 0.252 91 V C 1.868 177.972 176.094 0.017 0.000 1.067 91 V CA 2.720 65.030 62.300 0.016 0.000 1.081 91 V CB -0.229 31.602 31.823 0.013 0.000 0.686 91 V HN 0.662 nan 8.190 nan 0.000 0.468 92 S N 0.125 115.835 115.700 0.016 0.000 2.603 92 S HA 0.204 4.673 4.470 -0.001 0.000 0.220 92 S C 0.709 175.322 174.600 0.021 0.000 0.967 92 S CA 0.339 58.549 58.200 0.016 0.000 0.920 92 S CB -0.615 62.594 63.200 0.015 0.000 0.773 92 S HN 0.751 nan 8.310 nan 0.000 0.529 93 I N -2.062 118.523 120.570 0.025 0.000 2.785 93 I HA 0.634 4.804 4.170 -0.001 0.000 0.302 93 I C -1.601 174.537 176.117 0.035 0.000 1.069 93 I CA -1.063 60.257 61.300 0.033 0.000 1.045 93 I CB 1.832 39.857 38.000 0.042 0.000 1.236 93 I HN -0.246 nan 8.210 nan 0.000 0.429 94 D N 3.513 123.937 120.400 0.039 0.000 2.198 94 D HA 0.241 4.880 4.640 -0.001 0.000 0.245 94 D C -0.302 176.030 176.300 0.053 0.000 1.079 94 D CA -0.090 53.934 54.000 0.040 0.000 0.854 94 D CB 2.124 42.944 40.800 0.034 0.000 1.148 94 D HN 0.563 nan 8.370 nan 0.000 0.456 95 T N 1.718 116.303 114.554 0.052 0.000 2.902 95 T HA 0.067 4.416 4.350 -0.001 0.000 0.301 95 T C 0.616 175.356 174.700 0.065 0.000 1.012 95 T CA -0.030 62.106 62.100 0.060 0.000 1.151 95 T CB 0.411 69.316 68.868 0.062 0.000 0.946 95 T HN 0.146 nan 8.240 nan 0.000 0.542 96 S N 3.052 118.799 115.700 0.078 0.000 2.537 96 S HA 0.216 4.685 4.470 -0.001 0.000 0.286 96 S C 0.243 174.886 174.600 0.072 0.000 1.299 96 S CA -0.290 57.964 58.200 0.090 0.000 1.067 96 S CB -0.079 63.187 63.200 0.110 0.000 0.864 96 S HN 0.471 nan 8.310 nan 0.000 0.494 97 I N 3.694 124.306 120.570 0.070 0.000 2.439 97 I HA 0.285 4.455 4.170 -0.001 0.000 0.285 97 I C -0.672 175.491 176.117 0.076 0.000 1.021 97 I CA -0.724 60.611 61.300 0.059 0.000 1.091 97 I CB 1.567 39.589 38.000 0.037 0.000 1.242 97 I HN 0.415 nan 8.210 nan 0.000 0.439 98 N N 5.685 124.437 118.700 0.087 0.000 2.419 98 N HA 0.374 5.113 4.740 -0.001 0.000 0.277 98 N C -0.722 174.881 175.510 0.156 0.000 1.006 98 N CA -0.362 52.769 53.050 0.135 0.000 0.923 98 N CB 2.389 40.952 38.487 0.127 0.000 1.140 98 N HN 0.175 nan 8.380 nan 0.000 0.488 99 V N 1.047 121.052 119.914 0.151 0.000 2.370 99 V HA 0.577 4.696 4.120 -0.001 0.000 0.279 99 V C 0.839 176.985 176.094 0.086 0.000 1.029 99 V CA -0.823 61.529 62.300 0.086 0.000 0.870 99 V CB 1.186 33.027 31.823 0.030 0.000 0.984 99 V HN 0.693 nan 8.190 nan 0.000 0.451 100 G N 5.319 114.130 108.800 0.018 0.000 2.370 100 G HA2 0.654 4.613 3.960 -0.001 0.000 0.317 100 G HA3 0.654 4.613 3.960 -0.001 0.000 0.317 100 G C -0.910 173.814 174.900 -0.293 0.000 1.162 100 G CA -0.504 44.437 45.100 -0.264 0.000 0.922 100 G HN 0.601 nan 8.290 nan 0.000 0.454 101 L N 2.504 123.497 121.223 -0.383 0.000 2.282 101 L HA 0.575 4.914 4.340 -0.001 0.000 0.288 101 L C -0.374 176.325 176.870 -0.285 0.000 1.033 101 L CA -0.913 53.760 54.840 -0.279 0.000 0.807 101 L CB 2.032 43.949 42.059 -0.238 0.000 1.209 101 L HN 0.163 nan 8.230 nan 0.000 0.423 102 V N 1.544 121.334 119.914 -0.207 0.000 2.588 102 V HA 0.405 4.525 4.120 -0.001 0.000 0.304 102 V C 0.140 176.163 176.094 -0.117 0.000 1.042 102 V CA -0.642 61.564 62.300 -0.157 0.000 0.877 102 V CB 2.099 33.849 31.823 -0.121 0.000 0.996 102 V HN 0.747 nan 8.190 nan 0.000 0.425 103 T N 2.341 116.840 114.554 -0.091 0.000 2.868 103 T HA 0.093 4.442 4.350 -0.001 0.000 0.292 103 T C 1.293 175.968 174.700 -0.041 0.000 1.028 103 T CA -0.152 61.910 62.100 -0.064 0.000 1.059 103 T CB 1.082 69.922 68.868 -0.046 0.000 0.991 103 T HN 0.927 nan 8.240 nan 0.000 0.531 104 E N 1.307 121.493 120.200 -0.024 0.000 2.331 104 E HA -0.199 4.150 4.350 -0.001 0.000 0.199 104 E C 0.087 176.682 176.600 -0.009 0.000 1.008 104 E CA 1.151 57.544 56.400 -0.011 0.000 0.843 104 E CB 0.050 29.751 29.700 0.002 0.000 0.761 104 E HN 0.730 nan 8.360 nan 0.000 0.507 105 D N -1.700 118.693 120.400 -0.011 0.000 2.938 105 D HA 0.245 4.884 4.640 -0.001 0.000 0.369 105 D C 0.869 177.164 176.300 -0.008 0.000 1.301 105 D CA 0.160 54.156 54.000 -0.006 0.000 0.805 105 D CB 0.535 41.334 40.800 -0.001 0.000 1.161 105 D HN 0.247 nan 8.370 nan 0.000 0.474 106 G N 1.034 109.826 108.800 -0.013 0.000 3.349 106 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.202 106 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.202 106 G C -0.044 174.844 174.900 -0.020 0.000 1.588 106 G CA -0.459 44.635 45.100 -0.011 0.000 1.198 106 G HN 0.331 nan 8.290 nan 0.000 0.588 107 E N 2.118 122.303 120.200 -0.025 0.000 2.708 107 E HA 0.213 4.562 4.350 -0.001 0.000 0.260 107 E C 0.318 176.874 176.600 -0.073 0.000 0.937 107 E CA 0.789 57.168 56.400 -0.036 0.000 0.953 107 E CB 0.492 30.171 29.700 -0.035 0.000 0.915 107 E HN 0.594 nan 8.360 nan 0.000 0.487 108 R N 1.216 121.669 120.500 -0.078 0.000 2.628 108 R HA 0.485 4.824 4.340 -0.001 0.000 0.288 108 R C -0.410 175.776 176.300 -0.189 0.000 0.980 108 R CA -0.484 55.512 56.100 -0.174 0.000 0.891 108 R CB 2.363 32.588 30.300 -0.125 0.000 1.188 108 R HN 0.461 nan 8.270 nan 0.000 0.450 109 T N 2.025 116.362 114.554 -0.362 0.000 2.900 109 T HA 0.663 5.012 4.350 -0.001 0.000 0.303 109 T C -1.745 172.677 174.700 -0.464 0.000 1.142 109 T CA -0.521 61.441 62.100 -0.230 0.000 1.007 109 T CB 0.790 69.597 68.868 -0.103 0.000 1.156 109 T HN 0.305 nan 8.240 nan 0.000 0.490 110 F N 2.242 122.200 119.950 0.014 0.000 2.529 110 F HA 0.636 5.163 4.527 -0.001 0.000 0.320 110 F C -0.160 175.656 175.800 0.027 0.000 1.118 110 F CA -0.860 57.151 58.000 0.019 0.000 0.915 110 F CB 2.182 41.200 39.000 0.029 0.000 1.161 110 F HN 0.247 nan 8.300 nan 0.000 0.445 111 V N 2.435 122.458 119.914 0.181 0.000 2.394 111 V HA 0.628 4.747 4.120 -0.001 0.000 0.282 111 V C 0.022 176.204 176.094 0.146 0.000 1.031 111 V CA -0.471 61.903 62.300 0.123 0.000 0.881 111 V CB 1.412 33.275 31.823 0.066 0.000 0.982 111 V HN 0.904 nan 8.190 nan 0.000 0.451 112 T N 0.746 115.378 114.554 0.130 0.000 2.888 112 T HA 0.481 4.830 4.350 -0.001 0.000 0.288 112 T C -0.537 174.218 174.700 0.092 0.000 1.063 112 T CA -0.890 61.290 62.100 0.134 0.000 1.010 112 T CB 1.953 70.929 68.868 0.181 0.000 1.214 112 T HN 0.417 nan 8.240 nan 0.000 0.533 113 N N 0.324 119.086 118.700 0.105 0.000 2.546 113 N HA 0.203 4.942 4.740 -0.001 0.000 0.238 113 N C 1.303 176.802 175.510 -0.018 0.000 0.984 113 N CA -1.047 52.029 53.050 0.045 0.000 0.935 113 N CB 0.904 39.429 38.487 0.063 0.000 1.122 113 N HN 0.806 nan 8.380 nan 0.000 0.510 114 R N 2.310 122.693 120.500 -0.194 0.000 2.249 114 R HA 0.002 4.341 4.340 -0.001 0.000 0.230 114 R C -0.165 175.685 176.300 -0.750 0.000 1.121 114 R CA 1.170 56.888 56.100 -0.637 0.000 0.997 114 R CB -0.052 29.937 30.300 -0.519 0.000 0.867 114 R HN 0.294 nan 8.270 nan 0.000 0.465 115 N N 0.648 119.173 118.700 -0.291 0.000 2.204 115 N HA 0.088 4.828 4.740 -0.001 0.000 0.219 115 N C 0.129 175.654 175.510 0.026 0.000 1.151 115 N CA 0.447 53.411 53.050 -0.143 0.000 0.867 115 N CB 1.213 39.644 38.487 -0.093 0.000 1.043 115 N HN 0.331 nan 8.380 nan 0.000 0.516 116 G N 0.545 109.418 108.800 0.121 0.000 2.667 116 G HA2 0.071 4.031 3.960 -0.001 0.000 0.250 116 G HA3 0.071 4.031 3.960 -0.001 0.000 0.250 116 G C 1.138 176.170 174.900 0.220 0.000 1.212 116 G CA 0.032 45.243 45.100 0.186 0.000 0.874 116 G HN 0.185 nan 8.290 nan 0.000 0.561 117 S N 0.673 116.458 115.700 0.141 0.000 2.402 117 S HA -0.245 4.224 4.470 -0.001 0.000 0.233 117 S C 2.333 176.998 174.600 0.109 0.000 1.030 117 S CA 1.453 59.718 58.200 0.108 0.000 1.003 117 S CB -0.511 62.732 63.200 0.072 0.000 0.813 117 S HN 0.624 nan 8.310 nan 0.000 0.477 118 L N -0.343 120.946 121.223 0.109 0.000 2.043 118 L HA -0.056 4.283 4.340 -0.001 0.000 0.212 118 L C 2.224 179.063 176.870 -0.052 0.000 1.075 118 L CA 1.790 56.628 54.840 -0.003 0.000 0.752 118 L CB -0.436 41.582 42.059 -0.069 0.000 0.891 118 L HN 0.395 nan 8.230 nan 0.000 0.432 119 W N -0.057 121.252 121.300 0.014 0.000 2.595 119 W HA -0.026 4.633 4.660 -0.001 0.000 0.257 119 W C 2.166 178.694 176.519 0.015 0.000 1.267 119 W CA 0.215 57.570 57.345 0.016 0.000 1.300 119 W CB -0.029 29.440 29.460 0.015 0.000 1.120 119 W HN 0.003 nan 8.180 nan 0.000 0.618 120 K N -0.088 120.434 120.400 0.204 0.000 2.361 120 K HA 0.079 4.398 4.320 -0.001 0.000 0.196 120 K C 0.541 177.183 176.600 0.068 0.000 1.039 120 K CA -0.041 56.321 56.287 0.124 0.000 1.001 120 K CB -0.728 31.831 32.500 0.098 0.000 0.795 120 K HN 0.073 nan 8.250 nan 0.000 0.495 121 L N 3.221 124.470 121.223 0.044 0.000 2.540 121 L HA -0.078 4.261 4.340 -0.001 0.000 0.276 121 L C -0.020 176.855 176.870 0.009 0.000 1.212 121 L CA 0.618 55.465 54.840 0.013 0.000 0.893 121 L CB -0.232 41.822 42.059 -0.008 0.000 1.138 121 L HN 0.393 nan 8.230 nan 0.000 0.491 122 N N 2.343 121.042 118.700 -0.001 0.000 2.972 122 N HA 0.240 4.979 4.740 -0.001 0.000 0.262 122 N C 0.570 176.066 175.510 -0.024 0.000 1.478 122 N CA -0.593 52.454 53.050 -0.004 0.000 0.841 122 N CB 0.338 38.831 38.487 0.010 0.000 1.512 122 N HN 0.475 nan 8.380 nan 0.000 0.548 123 I N -0.337 120.221 120.570 -0.019 0.000 2.423 123 I HA -0.235 3.934 4.170 -0.001 0.000 0.254 123 I C 0.468 176.533 176.117 -0.086 0.000 1.151 123 I CA 1.625 62.907 61.300 -0.030 0.000 1.421 123 I CB -0.122 37.898 38.000 0.033 0.000 1.079 123 I HN 0.504 nan 8.210 nan 0.000 0.431 124 D N 0.871 121.236 120.400 -0.058 0.000 2.310 124 D HA -0.151 4.489 4.640 -0.001 0.000 0.212 124 D C 1.244 177.478 176.300 -0.110 0.000 0.965 124 D CA 0.929 54.883 54.000 -0.077 0.000 0.879 124 D CB -0.211 40.567 40.800 -0.036 0.000 0.921 124 D HN 0.502 nan 8.370 nan 0.000 0.510 125 D N 0.185 120.526 120.400 -0.098 0.000 2.349 125 D HA -0.001 4.638 4.640 -0.001 0.000 0.224 125 D C 0.267 176.483 176.300 -0.140 0.000 1.029 125 D CA 0.168 54.114 54.000 -0.090 0.000 0.879 125 D CB 1.084 41.855 40.800 -0.048 0.000 0.906 125 D HN 0.034 nan 8.370 nan 0.000 0.528 126 V N 1.690 121.453 119.914 -0.251 0.000 2.370 126 V HA 0.100 4.220 4.120 -0.001 0.000 0.279 126 V C 0.063 175.747 176.094 -0.682 0.000 1.029 126 V CA -0.792 61.271 62.300 -0.395 0.000 0.870 126 V CB 1.966 33.512 31.823 -0.461 0.000 0.984 126 V HN -0.128 nan 8.190 nan 0.000 0.451 127 D N 4.034 124.150 120.400 -0.473 0.000 2.479 127 D HA 0.284 4.923 4.640 -0.001 0.000 0.218 127 D C 0.667 176.620 176.300 -0.578 0.000 1.131 127 D CA -0.456 53.281 54.000 -0.438 0.000 0.916 127 D CB 0.651 41.346 40.800 -0.174 0.000 1.022 127 D HN 0.347 nan 8.370 nan 0.000 0.515 128 F N 2.060 121.679 119.950 -0.551 0.000 2.408 128 F HA -0.049 4.477 4.527 -0.002 0.000 0.300 128 F C 2.436 177.972 175.800 -0.440 0.000 1.090 128 F CA 0.616 58.068 58.000 -0.914 0.000 1.427 128 F CB -0.751 37.881 39.000 -0.612 0.000 1.070 128 F HN 0.471 nan 8.300 nan 0.000 0.549 129 A N 0.438 123.212 122.820 -0.077 0.000 1.933 129 A HA -0.161 4.158 4.320 -0.001 0.000 0.218 129 A C 2.302 179.926 177.584 0.067 0.000 1.175 129 A CA 1.221 53.263 52.037 0.008 0.000 0.628 129 A CB -0.519 18.481 19.000 -0.001 0.000 0.814 129 A HN 0.339 nan 8.150 nan 0.000 0.444 130 R N -1.565 118.991 120.500 0.093 0.000 2.275 130 R HA 0.069 4.408 4.340 -0.001 0.000 0.199 130 R C 1.158 177.653 176.300 0.325 0.000 0.989 130 R CA 0.316 56.521 56.100 0.175 0.000 1.016 130 R CB -0.255 30.136 30.300 0.151 0.000 0.918 130 R HN 0.450 nan 8.270 nan 0.000 0.473 131 F N 1.304 121.303 119.950 0.081 0.000 2.307 131 F HA -0.172 4.355 4.527 -0.001 0.000 0.301 131 F C 2.469 178.307 175.800 0.064 0.000 1.076 131 F CA 1.279 59.333 58.000 0.090 0.000 1.383 131 F CB -0.656 38.428 39.000 0.140 0.000 1.055 131 F HN 0.038 nan 8.300 nan 0.000 0.526 132 S N -1.076 114.768 115.700 0.239 0.000 2.562 132 S HA -0.075 4.395 4.470 -0.001 0.000 0.221 132 S C 1.394 176.052 174.600 0.096 0.000 0.975 132 S CA 0.199 58.482 58.200 0.138 0.000 0.918 132 S CB -0.414 62.849 63.200 0.106 0.000 0.772 132 S HN 0.525 nan 8.310 nan 0.000 0.531 133 Q N 0.583 120.445 119.800 0.102 0.000 2.392 133 Q HA 0.489 4.828 4.340 -0.001 0.000 0.203 133 Q C 0.586 176.614 176.000 0.048 0.000 0.917 133 Q CA 0.415 56.259 55.803 0.068 0.000 0.939 133 Q CB 0.418 29.198 28.738 0.070 0.000 1.063 133 Q HN 0.699 nan 8.270 nan 0.000 0.516 134 A N 0.254 123.099 122.820 0.042 0.000 2.430 134 A HA 0.463 4.782 4.320 -0.001 0.000 0.300 134 A C -0.149 177.429 177.584 -0.010 0.000 1.124 134 A CA -0.653 51.389 52.037 0.007 0.000 0.766 134 A CB 1.417 20.409 19.000 -0.015 0.000 1.328 134 A HN 0.014 nan 8.150 nan 0.000 0.424 135 K N -0.432 119.955 120.400 -0.022 0.000 2.276 135 K HA 0.312 4.631 4.320 -0.001 0.000 0.198 135 K C -0.098 176.475 176.600 -0.046 0.000 1.052 135 K CA 0.520 56.790 56.287 -0.027 0.000 0.984 135 K CB 0.353 32.836 32.500 -0.028 0.000 0.836 135 K HN 0.528 nan 8.250 nan 0.000 0.490 136 L N 1.361 122.546 121.223 -0.063 0.000 2.401 136 L HA 0.446 4.785 4.340 -0.001 0.000 0.266 136 L C -1.800 175.010 176.870 -0.101 0.000 0.991 136 L CA -1.181 53.617 54.840 -0.070 0.000 0.818 136 L CB 1.763 43.788 42.059 -0.057 0.000 1.321 136 L HN -0.103 nan 8.230 nan 0.000 0.413 137 L N 3.489 124.642 121.223 -0.117 0.000 2.322 137 L HA 0.601 4.941 4.340 -0.001 0.000 0.281 137 L C -0.677 176.161 176.870 -0.053 0.000 1.014 137 L CA 0.333 55.088 54.840 -0.143 0.000 0.815 137 L CB 1.849 43.775 42.059 -0.222 0.000 1.247 137 L HN 0.575 nan 8.230 nan 0.000 0.421 138 S N 5.178 120.869 115.700 -0.015 0.000 2.640 138 S HA 0.491 4.960 4.470 -0.001 0.000 0.320 138 S C -0.906 173.732 174.600 0.064 0.000 1.097 138 S CA -0.594 57.627 58.200 0.035 0.000 1.092 138 S CB 0.584 63.802 63.200 0.031 0.000 0.988 138 S HN 0.651 nan 8.310 nan 0.000 0.470 139 L N 5.973 127.260 121.223 0.107 0.000 2.312 139 L HA 0.600 4.939 4.340 -0.001 0.000 0.287 139 L C 0.573 177.494 176.870 0.085 0.000 1.091 139 L CA -0.049 54.871 54.840 0.133 0.000 0.846 139 L CB 0.461 42.668 42.059 0.246 0.000 1.219 139 L HN 0.768 nan 8.230 nan 0.000 0.439 140 A N 4.005 126.857 122.820 0.053 0.000 2.981 140 A HA 0.443 4.763 4.320 -0.001 0.000 0.280 140 A C 0.462 178.057 177.584 0.018 0.000 1.797 140 A CA 0.362 52.417 52.037 0.031 0.000 1.456 140 A CB -0.938 18.071 19.000 0.016 0.000 1.057 140 A HN 0.885 nan 8.150 nan 0.000 0.602 141 S N 0.036 115.752 115.700 0.027 0.000 3.741 141 S HA -0.108 4.361 4.470 -0.001 0.000 0.746 141 S C -0.079 174.510 174.600 -0.020 0.000 0.477 141 S CA -0.162 58.045 58.200 0.011 0.000 1.449 141 S CB -1.687 61.515 63.200 0.004 0.000 0.863 141 S HN 0.729 nan 8.310 nan 0.000 1.075 142 I N 3.683 124.211 120.570 -0.069 0.000 2.710 142 I HA 0.123 4.292 4.170 -0.001 0.000 0.286 142 I C 1.238 177.240 176.117 -0.192 0.000 1.181 142 I CA 0.546 61.700 61.300 -0.242 0.000 1.430 142 I CB -0.060 37.689 38.000 -0.418 0.000 1.367 142 I HN 0.790 nan 8.210 nan 0.000 0.577 143 F N 2.622 122.560 119.950 -0.021 0.000 2.409 143 F HA -0.323 4.203 4.527 -0.001 0.000 0.528 143 F C 1.519 177.249 175.800 -0.118 0.000 0.522 143 F CA 1.031 59.001 58.000 -0.051 0.000 1.406 143 F CB -1.777 37.208 39.000 -0.026 0.000 2.113 143 F HN 0.584 nan 8.300 nan 0.000 0.260 144 N N 0.270 118.993 118.700 0.038 0.000 2.084 144 N HA -0.049 4.690 4.740 -0.001 0.000 0.190 144 N C 0.313 175.689 175.510 -0.223 0.000 1.030 144 N CA 1.864 54.856 53.050 -0.097 0.000 0.849 144 N CB 0.009 38.446 38.487 -0.083 0.000 1.012 144 N HN 0.251 nan 8.380 nan 0.000 0.423 145 S N 0.724 116.333 115.700 -0.152 0.000 2.528 145 S HA 0.309 4.778 4.470 -0.001 0.000 0.303 145 S C -1.951 172.596 174.600 -0.088 0.000 1.123 145 S CA -1.236 56.859 58.200 -0.175 0.000 1.138 145 S CB 1.740 64.878 63.200 -0.103 0.000 0.984 145 S HN 0.169 nan 8.310 nan 0.000 0.474 146 P HA -0.182 nan 4.420 nan 0.000 0.218 146 P C 1.196 178.529 177.300 0.056 0.000 1.154 146 P CA 1.223 64.339 63.100 0.026 0.000 0.872 146 P CB 0.032 31.777 31.700 0.074 0.000 0.790 147 L N -2.022 119.231 121.223 0.050 0.000 2.261 147 L HA -0.123 4.216 4.340 -0.001 0.000 0.216 147 L C 1.279 178.160 176.870 0.018 0.000 1.114 147 L CA 0.674 55.542 54.840 0.046 0.000 0.777 147 L CB -0.799 41.290 42.059 0.050 0.000 0.910 147 L HN 0.035 nan 8.230 nan 0.000 0.440 148 L N 1.695 122.917 121.223 -0.002 0.000 2.536 148 L HA 0.082 4.421 4.340 -0.001 0.000 0.242 148 L C 0.144 176.991 176.870 -0.039 0.000 1.280 148 L CA -0.756 54.063 54.840 -0.035 0.000 1.221 148 L CB -0.524 41.502 42.059 -0.055 0.000 1.449 148 L HN 0.202 nan 8.230 nan 0.000 0.405 149 D N -0.411 119.984 120.400 -0.009 0.000 2.440 149 D HA 0.112 4.751 4.640 -0.001 0.000 0.269 149 D C 1.520 177.799 176.300 -0.035 0.000 1.249 149 D CA -0.145 53.864 54.000 0.015 0.000 1.055 149 D CB 0.517 41.348 40.800 0.051 0.000 1.104 149 D HN 0.092 nan 8.370 nan 0.000 0.561 150 G N -0.931 107.870 108.800 0.001 0.000 2.469 150 G HA2 -0.387 3.572 3.960 -0.001 0.000 0.220 150 G HA3 -0.387 3.572 3.960 -0.001 0.000 0.220 150 G C 1.344 176.224 174.900 -0.033 0.000 1.136 150 G CA 1.319 46.411 45.100 -0.013 0.000 0.759 150 G HN 0.590 nan 8.290 nan 0.000 0.562 151 K N 0.486 120.876 120.400 -0.016 0.000 2.025 151 K HA 0.129 4.448 4.320 -0.001 0.000 0.207 151 K C 2.818 179.382 176.600 -0.060 0.000 1.049 151 K CA 1.261 57.535 56.287 -0.022 0.000 0.933 151 K CB -0.343 32.156 32.500 -0.002 0.000 0.714 151 K HN 0.192 nan 8.250 nan 0.000 0.438 152 A N 1.386 124.167 122.820 -0.064 0.000 1.877 152 A HA -0.113 4.206 4.320 -0.001 0.000 0.216 152 A C 2.146 179.626 177.584 -0.172 0.000 1.186 152 A CA 1.353 53.345 52.037 -0.075 0.000 0.620 152 A CB -0.692 18.278 19.000 -0.049 0.000 0.822 152 A HN 0.332 nan 8.150 nan 0.000 0.443 153 L N -0.712 120.342 121.223 -0.282 0.000 2.046 153 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 153 L C 2.812 179.264 176.870 -0.696 0.000 1.077 153 L CA 1.797 56.253 54.840 -0.641 0.000 0.747 153 L CB -1.034 40.624 42.059 -0.669 0.000 0.896 153 L HN 0.354 nan 8.230 nan 0.000 0.432 154 T N -0.968 113.386 114.554 -0.334 0.000 2.684 154 T HA -0.252 4.098 4.350 -0.001 0.000 0.267 154 T C 1.769 176.272 174.700 -0.329 0.000 1.036 154 T CA 1.779 63.736 62.100 -0.238 0.000 1.148 154 T CB -0.165 68.680 68.868 -0.040 0.000 0.863 154 T HN 0.264 nan 8.240 nan 0.000 0.436 155 E N 1.071 121.136 120.200 -0.226 0.000 2.051 155 E HA -0.059 4.290 4.350 -0.001 0.000 0.192 155 E C 2.025 178.484 176.600 -0.235 0.000 0.991 155 E CA 1.141 57.414 56.400 -0.212 0.000 0.799 155 E CB -0.575 29.052 29.700 -0.122 0.000 0.748 155 E HN 0.544 nan 8.360 nan 0.000 0.449 156 I N -0.119 120.385 120.570 -0.110 0.000 2.179 156 I HA -0.239 3.930 4.170 -0.001 0.000 0.242 156 I C 1.820 178.074 176.117 0.228 0.000 1.088 156 I CA 0.887 62.292 61.300 0.175 0.000 1.357 156 I CB -0.340 37.748 38.000 0.146 0.000 1.051 156 I HN 0.104 nan 8.210 nan 0.000 0.409 157 F N 0.847 120.743 119.950 -0.089 0.000 2.293 157 F HA -0.136 4.390 4.527 -0.001 0.000 0.300 157 F C 2.729 178.323 175.800 -0.343 0.000 1.086 157 F CA 1.068 58.954 58.000 -0.189 0.000 1.375 157 F CB -1.841 36.999 39.000 -0.266 0.000 1.045 157 F HN 0.043 nan 8.300 nan 0.000 0.516 158 T N -0.499 113.853 114.554 -0.337 0.000 2.821 158 T HA -0.139 4.210 4.350 -0.001 0.000 0.267 158 T C 2.018 176.651 174.700 -0.111 0.000 1.046 158 T CA 0.995 62.915 62.100 -0.300 0.000 1.139 158 T CB -0.087 68.603 68.868 -0.298 0.000 0.871 158 T HN 0.181 nan 8.240 nan 0.000 0.454 159 Q N 0.850 120.565 119.800 -0.143 0.000 2.079 159 Q HA 0.049 4.389 4.340 -0.001 0.000 0.200 159 Q C 2.744 178.873 176.000 0.215 0.000 0.974 159 Q CA 1.463 57.192 55.803 -0.123 0.000 0.840 159 Q CB -0.601 27.802 28.738 -0.558 0.000 0.898 159 Q HN 0.564 nan 8.270 nan 0.000 0.430 160 A N 1.326 124.364 122.820 0.364 0.000 1.902 160 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 160 A C 2.071 179.737 177.584 0.136 0.000 1.181 160 A CA 1.260 53.468 52.037 0.284 0.000 0.623 160 A CB -0.174 18.896 19.000 0.116 0.000 0.818 160 A HN 0.057 nan 8.150 nan 0.000 0.443 161 K N -0.045 120.422 120.400 0.111 0.000 2.211 161 K HA 0.071 4.390 4.320 -0.001 0.000 0.203 161 K C 1.999 178.649 176.600 0.084 0.000 1.050 161 K CA 1.135 57.481 56.287 0.099 0.000 0.945 161 K CB -0.718 31.879 32.500 0.162 0.000 0.732 161 K HN 0.445 nan 8.250 nan 0.000 0.451 162 A N 0.991 123.857 122.820 0.077 0.000 2.172 162 A HA -0.092 4.227 4.320 -0.001 0.000 0.216 162 A C 1.493 179.116 177.584 0.065 0.000 1.154 162 A CA 0.893 52.964 52.037 0.057 0.000 0.701 162 A CB -0.156 18.861 19.000 0.028 0.000 0.789 162 A HN 0.223 nan 8.150 nan 0.000 0.465 163 R N -1.023 119.531 120.500 0.090 0.000 2.577 163 R HA 0.287 4.626 4.340 -0.001 0.000 0.344 163 R C -0.469 175.869 176.300 0.064 0.000 1.037 163 R CA -0.263 55.890 56.100 0.090 0.000 1.102 163 R CB 0.163 30.550 30.300 0.145 0.000 1.313 163 R HN 0.521 nan 8.270 nan 0.000 0.561 167 I N 4.965 125.501 120.570 -0.057 0.000 2.321 167 I HA 0.434 4.603 4.170 -0.001 0.000 0.291 167 I C -0.539 175.512 176.117 -0.109 0.000 0.998 167 I CA -0.376 60.824 61.300 -0.166 0.000 1.227 167 I CB 1.263 39.028 38.000 -0.392 0.000 1.368 167 I HN 0.473 nan 8.210 nan 0.000 0.466 168 C N 5.375 124.650 119.300 -0.042 0.000 2.493 168 C HA 0.921 5.380 4.460 -0.001 0.000 0.326 168 C C 0.254 175.270 174.990 0.044 0.000 1.200 168 C CA -0.412 58.643 59.018 0.062 0.000 1.739 168 C CB 1.171 29.055 27.740 0.240 0.000 2.300 168 C HN 0.843 nan 8.230 nan 0.000 0.500 169 A N 2.002 124.857 122.820 0.060 0.000 2.488 169 A HA 0.709 5.029 4.320 -0.001 0.000 0.298 169 A C -1.306 176.368 177.584 0.150 0.000 1.044 169 A CA -0.261 51.826 52.037 0.083 0.000 0.693 169 A CB 1.452 20.464 19.000 0.020 0.000 1.272 169 A HN 0.833 nan 8.150 nan 0.000 0.402 173 K N 1.743 122.180 120.400 0.062 0.000 2.298 173 K HA 0.418 4.737 4.320 -0.001 0.000 0.280 173 K C -2.466 174.063 176.600 -0.118 0.000 1.032 173 K CA -1.235 55.044 56.287 -0.013 0.000 0.958 173 K CB 0.197 32.682 32.500 -0.026 0.000 0.978 173 K HN 0.349 nan 8.250 nan 0.000 0.472 174 P HA -0.009 nan 4.420 nan 0.000 0.264 174 P C -0.133 177.021 177.300 -0.243 0.000 1.183 174 P CA 0.279 63.022 63.100 -0.595 0.000 0.763 174 P CB 0.601 31.833 31.700 -0.780 0.000 0.807 175 R N 2.341 122.748 120.500 -0.155 0.000 2.156 175 R HA 0.169 4.508 4.340 -0.001 0.000 0.207 175 R C 0.737 177.055 176.300 0.030 0.000 1.040 175 R CA 0.757 56.842 56.100 -0.025 0.000 1.013 175 R CB -0.003 30.283 30.300 -0.023 0.000 0.931 175 R HN 0.432 nan 8.270 nan 0.000 0.465 176 L N 0.894 122.113 121.223 -0.008 0.000 3.141 176 L HA 0.295 4.635 4.340 -0.001 0.000 0.263 176 L C -0.589 176.267 176.870 -0.024 0.000 1.312 176 L CA -0.217 54.639 54.840 0.027 0.000 1.012 176 L CB -0.030 42.078 42.059 0.081 0.000 1.408 176 L HN 0.254 nan 8.230 nan 0.000 0.559 177 N N 0.040 118.697 118.700 -0.071 0.000 2.741 177 N HA -0.196 4.543 4.740 -0.001 0.000 0.251 177 N C -0.242 175.210 175.510 -0.096 0.000 1.112 177 N CA 0.449 53.451 53.050 -0.079 0.000 0.750 177 N CB -0.609 37.858 38.487 -0.034 0.000 1.119 177 N HN 0.513 nan 8.380 nan 0.000 0.561 178 E N 0.570 120.671 120.200 -0.165 0.000 2.398 178 E HA 0.217 4.566 4.350 -0.001 0.000 0.263 178 E C 0.836 177.359 176.600 -0.129 0.000 1.046 178 E CA 0.285 56.618 56.400 -0.111 0.000 0.908 178 E CB 0.675 30.332 29.700 -0.071 0.000 0.963 178 E HN 0.293 nan 8.360 nan 0.000 0.431 179 T N -0.500 114.062 114.554 0.013 0.000 2.938 179 T HA 0.232 4.582 4.350 -0.001 0.000 0.285 179 T C 0.717 175.509 174.700 0.154 0.000 1.028 179 T CA -0.930 61.193 62.100 0.039 0.000 1.005 179 T CB 0.744 69.627 68.868 0.026 0.000 1.157 179 T HN 0.307 nan 8.240 nan 0.000 0.550 180 L N 0.541 121.845 121.223 0.135 0.000 2.187 180 L HA -0.003 4.336 4.340 -0.001 0.000 0.213 180 L C 1.817 178.770 176.870 0.138 0.000 1.100 180 L CA 1.854 56.797 54.840 0.173 0.000 0.765 180 L CB -1.230 40.874 42.059 0.075 0.000 0.904 180 L HN 0.712 nan 8.230 nan 0.000 0.437 181 D N -0.351 120.104 120.400 0.092 0.000 2.219 181 D HA -0.159 4.480 4.640 -0.001 0.000 0.205 181 D C 1.402 177.759 176.300 0.095 0.000 0.970 181 D CA 1.149 55.194 54.000 0.075 0.000 0.851 181 D CB -0.028 40.801 40.800 0.048 0.000 0.943 181 D HN 0.485 nan 8.370 nan 0.000 0.488 182 D N 0.515 120.991 120.400 0.126 0.000 2.350 182 D HA -0.054 4.586 4.640 -0.001 0.000 0.216 182 D C 1.846 178.228 176.300 0.137 0.000 0.968 182 D CA 0.516 54.598 54.000 0.136 0.000 0.894 182 D CB 0.417 41.320 40.800 0.173 0.000 0.909 182 D HN 0.479 nan 8.370 nan 0.000 0.520 183 I N -3.485 117.173 120.570 0.147 0.000 4.160 183 I HA 0.216 4.386 4.170 -0.001 0.000 0.325 183 I C 1.688 177.876 176.117 0.118 0.000 1.455 183 I CA -0.465 60.895 61.300 0.100 0.000 1.142 183 I CB -0.015 38.000 38.000 0.024 0.000 1.262 183 I HN -0.237 nan 8.210 nan 0.000 0.483 184 c N 1.473 120.143 118.600 0.117 0.000 2.425 184 c HA -0.149 4.420 4.570 -0.001 0.000 0.277 184 c C 2.672 176.825 174.090 0.105 0.000 1.280 184 c CA 2.141 58.535 56.329 0.108 0.000 1.744 184 c CB -0.649 41.908 42.510 0.078 0.000 1.989 184 c HN 0.779 nan 8.230 nan 0.000 0.491 185 E N 0.229 120.494 120.200 0.107 0.000 2.072 185 E HA -0.139 4.211 4.350 -0.001 0.000 0.191 185 E C 2.210 178.954 176.600 0.240 0.000 0.985 185 E CA 1.285 57.763 56.400 0.130 0.000 0.801 185 E CB -0.213 29.564 29.700 0.128 0.000 0.750 185 E HN 0.666 nan 8.360 nan 0.000 0.452 186 A N 1.313 124.279 122.820 0.244 0.000 1.902 186 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 186 A C 2.227 180.098 177.584 0.478 0.000 1.181 186 A CA 1.128 53.389 52.037 0.374 0.000 0.623 186 A CB -0.735 18.357 19.000 0.154 0.000 0.818 186 A HN 0.336 nan 8.150 nan 0.000 0.443 187 L N 0.817 122.202 121.223 0.269 0.000 2.187 187 L HA -0.206 4.134 4.340 -0.001 0.000 0.213 187 L C 2.802 179.730 176.870 0.097 0.000 1.100 187 L CA 1.479 56.427 54.840 0.180 0.000 0.765 187 L CB -0.548 41.601 42.059 0.149 0.000 0.904 187 L HN 0.637 nan 8.230 nan 0.000 0.437 188 S N -1.393 114.339 115.700 0.054 0.000 2.500 188 S HA -0.172 4.297 4.470 -0.001 0.000 0.239 188 S C 1.490 175.947 174.600 -0.237 0.000 0.989 188 S CA 0.749 58.875 58.200 -0.124 0.000 0.951 188 S CB -0.475 62.590 63.200 -0.225 0.000 0.759 188 S HN 0.487 nan 8.310 nan 0.000 0.523 189 Y N 0.962 121.269 120.300 0.012 0.000 2.478 189 Y HA 0.414 4.963 4.550 -0.001 0.000 0.261 189 Y C 0.807 176.574 175.900 -0.223 0.000 1.127 189 Y CA -0.532 57.538 58.100 -0.050 0.000 1.288 189 Y CB 0.225 38.727 38.460 0.071 0.000 1.084 189 Y HN 0.084 nan 8.280 nan 0.000 0.530 190 V N 2.012 121.849 119.914 -0.128 0.000 2.555 190 V HA -0.038 4.082 4.120 -0.001 0.000 0.286 190 V C 0.521 176.470 176.094 -0.242 0.000 1.044 190 V CA -0.035 62.103 62.300 -0.270 0.000 1.026 190 V CB 1.102 32.777 31.823 -0.247 0.000 0.981 190 V HN 0.316 nan 8.190 nan 0.000 0.480 191 D N 2.359 122.604 120.400 -0.258 0.000 2.201 191 D HA 0.036 4.675 4.640 -0.001 0.000 0.209 191 D C -0.237 175.652 176.300 -0.686 0.000 0.961 191 D CA 1.501 55.273 54.000 -0.381 0.000 0.861 191 D CB 0.343 41.012 40.800 -0.217 0.000 0.997 191 D HN 0.589 nan 8.370 nan 0.000 0.486 192 Y N 0.260 120.389 120.300 -0.285 0.000 2.346 192 Y HA 0.402 4.951 4.550 -0.002 0.000 0.332 192 Y C -0.549 174.937 175.900 -0.689 0.000 0.985 192 Y CA -0.995 56.802 58.100 -0.505 0.000 1.112 192 Y CB 1.902 40.036 38.460 -0.543 0.000 1.170 192 Y HN -0.215 nan 8.280 nan 0.000 0.447 193 L N 4.142 124.998 121.223 -0.612 0.000 2.329 193 L HA 0.636 4.975 4.340 -0.001 0.000 0.279 193 L C -1.597 174.865 176.870 -0.680 0.000 1.014 193 L CA -0.604 53.908 54.840 -0.546 0.000 0.814 193 L CB 0.585 42.373 42.059 -0.453 0.000 1.257 193 L HN 0.468 nan 8.230 nan 0.000 0.424 194 F N 5.995 125.846 119.950 -0.165 0.000 2.389 194 F HA 0.435 4.961 4.527 -0.002 0.000 0.327 194 F C -2.079 173.640 175.800 -0.135 0.000 1.204 194 F CA -1.825 56.096 58.000 -0.131 0.000 1.209 194 F CB 0.170 39.133 39.000 -0.063 0.000 1.460 194 F HN 0.343 nan 8.300 nan 0.000 0.537 195 P HA 0.095 nan 4.420 nan 0.000 0.276 195 P C -0.592 176.742 177.300 0.056 0.000 1.244 195 P CA -0.379 62.706 63.100 -0.025 0.000 0.801 195 P CB 1.350 32.979 31.700 -0.118 0.000 1.006 196 N N 0.603 119.348 118.700 0.075 0.000 2.518 196 N HA 0.078 4.817 4.740 -0.001 0.000 0.283 196 N C 0.793 176.400 175.510 0.161 0.000 1.119 196 N CA -0.414 52.687 53.050 0.085 0.000 0.983 196 N CB 0.123 38.645 38.487 0.058 0.000 1.139 196 N HN 0.199 nan 8.380 nan 0.000 0.465 197 F N 3.822 123.779 119.950 0.011 0.000 2.025 197 F HA -0.171 4.356 4.527 -0.001 0.000 0.297 197 F C 2.080 177.897 175.800 0.028 0.000 1.132 197 F CA 2.194 60.207 58.000 0.021 0.000 1.191 197 F CB -0.947 38.052 39.000 -0.001 0.000 0.963 197 F HN 0.670 nan 8.300 nan 0.000 0.481 198 A N 0.171 122.916 122.820 -0.124 0.000 1.892 198 A HA -0.258 4.061 4.320 -0.001 0.000 0.218 198 A C 2.109 179.604 177.584 -0.148 0.000 1.188 198 A CA 2.112 54.013 52.037 -0.227 0.000 0.631 198 A CB -1.067 17.887 19.000 -0.077 0.000 0.822 198 A HN 0.633 nan 8.150 nan 0.000 0.447 199 E N -0.260 119.917 120.200 -0.039 0.000 2.150 199 E HA -0.048 4.301 4.350 -0.001 0.000 0.193 199 E C 2.201 178.827 176.600 0.042 0.000 0.985 199 E CA 0.792 57.196 56.400 0.007 0.000 0.814 199 E CB -0.293 29.436 29.700 0.048 0.000 0.752 199 E HN 0.636 nan 8.360 nan 0.000 0.466 200 A N 1.873 124.735 122.820 0.070 0.000 1.929 200 A HA -0.173 4.146 4.320 -0.001 0.000 0.216 200 A C 1.976 179.572 177.584 0.020 0.000 1.176 200 A CA 1.200 53.343 52.037 0.176 0.000 0.628 200 A CB -0.193 18.994 19.000 0.312 0.000 0.816 200 A HN 0.028 nan 8.150 nan 0.000 0.444 201 K N -0.231 120.086 120.400 -0.138 0.000 2.057 201 K HA -0.055 4.264 4.320 -0.001 0.000 0.207 201 K C 1.821 178.350 176.600 -0.119 0.000 1.049 201 K CA 1.443 57.612 56.287 -0.196 0.000 0.931 201 K CB -0.383 31.897 32.500 -0.367 0.000 0.714 201 K HN 0.462 nan 8.250 nan 0.000 0.440 202 L N 0.451 121.617 121.223 -0.094 0.000 2.017 202 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 202 L C 2.434 179.277 176.870 -0.044 0.000 1.073 202 L CA 0.668 55.469 54.840 -0.065 0.000 0.745 202 L CB -0.454 41.573 42.059 -0.053 0.000 0.894 202 L HN 0.173 nan 8.230 nan 0.000 0.432 203 L N -0.074 121.144 121.223 -0.009 0.000 2.017 203 L HA -0.201 4.139 4.340 -0.001 0.000 0.208 203 L C 2.731 179.581 176.870 -0.032 0.000 1.073 203 L CA 2.571 57.421 54.840 0.017 0.000 0.745 203 L CB -0.675 41.465 42.059 0.136 0.000 0.894 203 L HN 0.455 nan 8.230 nan 0.000 0.432 204 T N -4.011 110.492 114.554 -0.085 0.000 3.014 204 T HA 0.203 4.552 4.350 -0.001 0.000 0.263 204 T C 1.546 176.180 174.700 -0.110 0.000 1.078 204 T CA 0.576 62.580 62.100 -0.161 0.000 1.135 204 T CB -0.351 68.359 68.868 -0.264 0.000 0.895 204 T HN 0.699 nan 8.240 nan 0.000 0.480 205 G N 1.344 110.091 108.800 -0.088 0.000 2.143 205 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.249 205 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.249 205 G C -0.029 174.826 174.900 -0.074 0.000 0.981 205 G CA 0.124 45.179 45.100 -0.074 0.000 0.665 205 G HN 0.622 nan 8.290 nan 0.000 0.528 206 K N -0.298 120.051 120.400 -0.085 0.000 2.185 206 K HA 0.625 4.944 4.320 -0.001 0.000 0.240 206 K C 0.772 177.330 176.600 -0.070 0.000 0.983 206 K CA -0.858 55.388 56.287 -0.068 0.000 0.873 206 K CB 1.376 33.837 32.500 -0.065 0.000 1.118 206 K HN 0.023 nan 8.250 nan 0.000 0.441 207 E N 0.338 120.514 120.200 -0.039 0.000 2.372 207 E HA 0.069 4.419 4.350 -0.001 0.000 0.201 207 E C -0.167 176.467 176.600 0.056 0.000 0.938 207 E CA 0.551 56.939 56.400 -0.020 0.000 0.944 207 E CB 0.567 30.261 29.700 -0.010 0.000 0.937 207 E HN 0.466 nan 8.360 nan 0.000 0.495 208 T N 1.555 116.129 114.554 0.034 0.000 2.845 208 T HA 0.252 4.602 4.350 -0.001 0.000 0.288 208 T C 1.674 176.375 174.700 0.001 0.000 0.980 208 T CA -0.221 61.892 62.100 0.022 0.000 1.071 208 T CB 1.163 70.021 68.868 -0.017 0.000 0.941 208 T HN -0.049 nan 8.240 nan 0.000 0.487 209 L N 2.218 123.367 121.223 -0.123 0.000 2.013 209 L HA -0.164 4.175 4.340 -0.001 0.000 0.212 209 L C 2.382 179.018 176.870 -0.391 0.000 1.073 209 L CA 1.589 56.195 54.840 -0.390 0.000 0.753 209 L CB -0.336 41.054 42.059 -1.114 0.000 0.890 209 L HN 0.709 nan 8.230 nan 0.000 0.432 210 D N -0.572 119.628 120.400 -0.334 0.000 2.123 210 D HA -0.235 4.405 4.640 -0.001 0.000 0.196 210 D C 2.077 178.392 176.300 0.024 0.000 0.992 210 D CA 1.169 55.147 54.000 -0.036 0.000 0.833 210 D CB 0.213 41.026 40.800 0.021 0.000 0.954 210 D HN 0.205 nan 8.370 nan 0.000 0.455 211 E N -0.295 119.897 120.200 -0.012 0.000 2.028 211 E HA -0.098 4.251 4.350 -0.001 0.000 0.191 211 E C 2.104 178.695 176.600 -0.016 0.000 0.988 211 E CA 0.832 57.227 56.400 -0.009 0.000 0.799 211 E CB -0.073 29.615 29.700 -0.019 0.000 0.755 211 E HN 0.361 nan 8.360 nan 0.000 0.447 212 I N 0.508 121.076 120.570 -0.002 0.000 2.099 212 I HA -0.337 3.832 4.170 -0.001 0.000 0.239 212 I C 2.415 178.569 176.117 0.062 0.000 1.066 212 I CA 1.261 62.561 61.300 -0.001 0.000 1.324 212 I CB -0.512 37.556 38.000 0.114 0.000 1.037 212 I HN 0.159 nan 8.210 nan 0.000 0.401 213 A N 0.221 123.163 122.820 0.204 0.000 1.948 213 A HA -0.321 3.998 4.320 -0.001 0.000 0.220 213 A C 1.929 179.639 177.584 0.210 0.000 1.177 213 A CA 2.522 54.757 52.037 0.330 0.000 0.636 213 A CB -0.839 18.408 19.000 0.412 0.000 0.815 213 A HN 0.425 nan 8.150 nan 0.000 0.449 214 D N -1.032 119.429 120.400 0.103 0.000 2.144 214 D HA -0.114 4.525 4.640 -0.001 0.000 0.199 214 D C 1.894 178.184 176.300 -0.017 0.000 0.984 214 D CA 1.384 55.412 54.000 0.047 0.000 0.834 214 D CB -0.311 40.505 40.800 0.026 0.000 0.955 214 D HN 0.476 nan 8.370 nan 0.000 0.465 215 C N -0.170 119.053 119.300 -0.127 0.000 2.429 215 C HA -0.115 4.345 4.460 -0.001 0.000 0.277 215 C C 2.369 177.242 174.990 -0.196 0.000 1.262 215 C CA 0.152 59.034 59.018 -0.227 0.000 1.733 215 C CB -1.264 26.232 27.740 -0.407 0.000 2.010 215 C HN 0.281 nan 8.230 nan 0.000 0.483 216 F N 1.155 121.120 119.950 0.025 0.000 2.146 216 F HA -0.026 4.500 4.527 -0.001 0.000 0.298 216 F C 2.225 178.021 175.800 -0.007 0.000 1.096 216 F CA 1.150 59.158 58.000 0.013 0.000 1.275 216 F CB -1.136 37.872 39.000 0.013 0.000 1.008 216 F HN 0.114 nan 8.300 nan 0.000 0.480 217 L N -0.367 120.959 121.223 0.172 0.000 2.131 217 L HA -0.212 4.127 4.340 -0.001 0.000 0.210 217 L C 2.660 179.554 176.870 0.038 0.000 1.092 217 L CA 1.063 55.950 54.840 0.077 0.000 0.759 217 L CB -1.051 41.044 42.059 0.061 0.000 0.903 217 L HN 0.152 nan 8.230 nan 0.000 0.435 218 A N -0.999 121.839 122.820 0.029 0.000 1.972 218 A HA -0.223 4.097 4.320 -0.001 0.000 0.219 218 A C 2.234 179.824 177.584 0.010 0.000 1.169 218 A CA 1.770 53.811 52.037 0.006 0.000 0.635 218 A CB -1.044 17.949 19.000 -0.012 0.000 0.810 218 A HN 0.564 nan 8.150 nan 0.000 0.446 219 c N -1.518 117.103 118.600 0.035 0.000 2.522 219 c HA 0.411 4.980 4.570 -0.001 0.000 0.271 219 c C 2.014 176.112 174.090 0.012 0.000 1.425 219 c CA 0.474 56.827 56.329 0.040 0.000 1.751 219 c CB -1.059 41.505 42.510 0.091 0.000 1.775 219 c HN 1.057 nan 8.230 nan 0.000 0.557 220 G N -0.327 108.471 108.800 -0.003 0.000 2.184 220 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.206 220 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.206 220 G C 0.088 174.951 174.900 -0.062 0.000 0.995 220 G CA 0.073 45.145 45.100 -0.048 0.000 0.651 220 G HN 0.305 nan 8.290 nan 0.000 0.511 221 V N 2.322 122.219 119.914 -0.029 0.000 2.599 221 V HA 0.166 4.285 4.120 -0.001 0.000 0.300 221 V C 1.796 177.818 176.094 -0.120 0.000 1.034 221 V CA 0.511 62.765 62.300 -0.077 0.000 1.115 221 V CB 1.254 33.052 31.823 -0.042 0.000 0.934 221 V HN 0.263 nan 8.190 nan 0.000 0.485 222 K N 2.712 122.992 120.400 -0.200 0.000 1.991 222 K HA 0.019 4.338 4.320 -0.001 0.000 0.207 222 K C 0.713 177.163 176.600 -0.249 0.000 1.045 222 K CA 1.118 57.267 56.287 -0.231 0.000 0.937 222 K CB -0.126 32.187 32.500 -0.311 0.000 0.720 222 K HN 0.694 nan 8.250 nan 0.000 0.438 223 T N 1.640 115.972 114.554 -0.371 0.000 2.848 223 T HA 0.422 4.771 4.350 -0.001 0.000 0.285 223 T C -0.719 173.825 174.700 -0.259 0.000 0.995 223 T CA -0.655 61.264 62.100 -0.302 0.000 0.970 223 T CB 2.468 71.097 68.868 -0.398 0.000 0.976 223 T HN -0.253 nan 8.240 nan 0.000 0.441 224 V N 3.617 123.448 119.914 -0.138 0.000 2.398 224 V HA 0.508 4.627 4.120 -0.001 0.000 0.286 224 V C -0.302 175.747 176.094 -0.076 0.000 1.026 224 V CA -0.718 61.509 62.300 -0.122 0.000 0.868 224 V CB 1.742 33.588 31.823 0.039 0.000 0.982 224 V HN 0.722 nan 8.190 nan 0.000 0.443 225 V N 6.587 126.412 119.914 -0.149 0.000 2.305 225 V HA 0.430 4.550 4.120 -0.001 0.000 0.275 225 V C -0.092 176.043 176.094 0.069 0.000 1.020 225 V CA -0.281 62.015 62.300 -0.007 0.000 0.811 225 V CB 1.186 32.970 31.823 -0.064 0.000 1.031 225 V HN 0.688 nan 8.190 nan 0.000 0.439 226 I N 4.296 124.955 120.570 0.149 0.000 2.352 226 I HA 0.305 4.474 4.170 -0.001 0.000 0.290 226 I C 0.472 176.606 176.117 0.028 0.000 1.036 226 I CA -0.385 60.996 61.300 0.137 0.000 1.336 226 I CB 0.845 38.995 38.000 0.249 0.000 1.407 226 I HN 0.451 nan 8.210 nan 0.000 0.497 227 K N 4.390 124.727 120.400 -0.104 0.000 2.349 227 K HA 0.189 4.509 4.320 -0.001 0.000 0.288 227 K C 0.549 177.098 176.600 -0.086 0.000 1.058 227 K CA -0.110 56.012 56.287 -0.274 0.000 0.953 227 K CB 0.571 32.804 32.500 -0.445 0.000 0.997 227 K HN 0.662 nan 8.250 nan 0.000 0.477 228 T N 0.162 114.663 114.554 -0.089 0.000 3.308 228 T HA 0.293 4.642 4.350 -0.001 0.000 0.270 228 T C 1.058 175.739 174.700 -0.033 0.000 0.992 228 T CA -0.259 61.794 62.100 -0.078 0.000 0.931 228 T CB 0.153 68.912 68.868 -0.182 0.000 1.142 228 T HN 0.776 nan 8.240 nan 0.000 0.525 229 G N 3.106 111.894 108.800 -0.020 0.000 2.660 229 G HA2 -0.484 3.475 3.960 -0.001 0.000 0.321 229 G HA3 -0.484 3.475 3.960 -0.001 0.000 0.321 229 G C 0.886 175.791 174.900 0.009 0.000 1.246 229 G CA 0.849 45.950 45.100 0.002 0.000 1.000 229 G HN 0.711 nan 8.290 nan 0.000 0.550 230 K N 0.683 121.091 120.400 0.013 0.000 2.360 230 K HA -0.030 4.289 4.320 -0.001 0.000 0.201 230 K C 1.557 178.168 176.600 0.018 0.000 1.046 230 K CA 1.933 58.228 56.287 0.013 0.000 0.945 230 K CB -0.121 32.386 32.500 0.012 0.000 0.750 230 K HN 0.440 nan 8.250 nan 0.000 0.464 231 D N -0.193 120.215 120.400 0.013 0.000 2.328 231 D HA 0.082 4.721 4.640 -0.001 0.000 0.226 231 D C 1.012 177.346 176.300 0.057 0.000 1.066 231 D CA 0.855 54.868 54.000 0.021 0.000 0.861 231 D CB 0.628 41.419 40.800 -0.015 0.000 0.912 231 D HN 0.457 nan 8.370 nan 0.000 0.521 232 G N 0.986 109.828 108.800 0.071 0.000 2.650 232 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.264 232 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.264 232 G C 0.128 175.099 174.900 0.118 0.000 1.263 232 G CA 0.178 45.364 45.100 0.143 0.000 0.960 232 G HN 0.618 nan 8.290 nan 0.000 0.548 233 C N -2.306 117.096 119.300 0.171 0.000 3.288 233 C HA 0.824 5.283 4.460 -0.001 0.000 0.318 233 C C -0.789 174.325 174.990 0.207 0.000 1.356 233 C CA -0.809 58.301 59.018 0.153 0.000 1.359 233 C CB 1.166 29.053 27.740 0.246 0.000 1.688 233 C HN 1.706 nan 8.230 nan 0.000 0.467 234 F N 1.900 121.872 119.950 0.037 0.000 2.467 234 F HA 0.857 5.383 4.527 -0.001 0.000 0.336 234 F C -0.679 175.167 175.800 0.077 0.000 1.123 234 F CA -1.070 56.951 58.000 0.036 0.000 0.964 234 F CB 0.857 39.842 39.000 -0.024 0.000 1.136 234 F HN 0.663 nan 8.300 nan 0.000 0.447 235 I N 5.774 126.045 120.570 -0.497 0.000 2.474 235 I HA 0.464 4.633 4.170 -0.001 0.000 0.294 235 I C -1.018 174.787 176.117 -0.519 0.000 1.005 235 I CA -0.964 60.157 61.300 -0.298 0.000 1.113 235 I CB 2.213 40.181 38.000 -0.054 0.000 1.289 235 I HN 0.560 nan 8.210 nan 0.000 0.436 236 K N 6.072 126.335 120.400 -0.228 0.000 2.535 236 K HA 0.622 4.941 4.320 -0.001 0.000 0.251 236 K C -1.282 175.287 176.600 -0.051 0.000 0.942 236 K CA -0.641 55.562 56.287 -0.140 0.000 0.798 236 K CB 2.273 34.787 32.500 0.023 0.000 1.267 236 K HN 0.624 nan 8.250 nan 0.000 0.434 237 R N 1.099 121.570 120.500 -0.048 0.000 3.076 237 R HA 0.421 4.760 4.340 -0.001 0.000 0.239 237 R C -0.117 176.167 176.300 -0.027 0.000 1.392 237 R CA -1.126 54.945 56.100 -0.047 0.000 1.044 237 R CB 0.579 30.846 30.300 -0.054 0.000 1.389 237 R HN 0.700 nan 8.270 nan 0.000 0.498 238 G N 2.123 110.903 108.800 -0.033 0.000 2.326 238 G HA2 0.054 4.013 3.960 -0.001 0.000 0.286 238 G HA3 0.054 4.013 3.960 -0.001 0.000 0.286 238 G C -0.459 174.435 174.900 -0.011 0.000 0.927 238 G CA 0.615 45.703 45.100 -0.021 0.000 1.553 238 G HN 0.554 nan 8.290 nan 0.000 0.415 244 V N 2.900 122.878 119.914 0.105 0.000 2.380 244 V HA 0.300 4.420 4.120 -0.001 0.000 0.286 244 V C -2.417 173.786 176.094 0.182 0.000 1.015 244 V CA -1.987 60.387 62.300 0.124 0.000 0.834 244 V CB 1.390 33.300 31.823 0.145 0.000 1.009 244 V HN 0.583 nan 8.190 nan 0.000 0.428 245 P HA 0.181 nan 4.420 nan 0.000 0.267 245 P C 0.039 177.521 177.300 0.303 0.000 1.200 245 P CA 0.371 63.592 63.100 0.201 0.000 0.772 245 P CB 0.627 32.436 31.700 0.181 0.000 0.855 246 A N 2.879 125.805 122.820 0.177 0.000 2.280 246 A HA 0.250 4.569 4.320 -0.001 0.000 0.268 246 A C -0.146 177.355 177.584 -0.137 0.000 1.111 246 A CA -0.450 51.641 52.037 0.090 0.000 0.814 246 A CB -0.041 18.983 19.000 0.041 0.000 1.093 246 A HN 0.379 nan 8.150 nan 0.000 0.498 247 V N 1.212 120.868 119.914 -0.429 0.000 2.485 247 V HA 0.327 4.447 4.120 -0.001 0.000 0.287 247 V C 1.073 177.017 176.094 -0.250 0.000 1.022 247 V CA 0.336 62.256 62.300 -0.633 0.000 1.067 247 V CB -0.257 31.236 31.823 -0.550 0.000 0.967 247 V HN 1.022 nan 8.190 nan 0.000 0.479 248 A N 4.384 127.106 122.820 -0.163 0.000 2.313 248 A HA 0.613 4.932 4.320 -0.001 0.000 0.261 248 A C 1.529 179.076 177.584 -0.063 0.000 1.090 248 A CA 0.313 52.310 52.037 -0.065 0.000 0.807 248 A CB 0.060 19.052 19.000 -0.014 0.000 1.055 248 A HN 2.085 nan 8.150 nan 0.000 0.492 249 G N -0.604 108.175 108.800 -0.036 0.000 2.168 249 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.263 249 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.263 249 G C 0.117 174.995 174.900 -0.035 0.000 0.977 249 G CA 0.285 45.367 45.100 -0.029 0.000 0.659 249 G HN 0.653 nan 8.290 nan 0.000 0.533 250 I N 2.060 122.603 120.570 -0.046 0.000 2.363 250 I HA 0.166 4.335 4.170 -0.001 0.000 0.292 250 I C 1.916 178.017 176.117 -0.025 0.000 1.075 250 I CA 1.002 62.276 61.300 -0.043 0.000 1.333 250 I CB 0.367 38.333 38.000 -0.057 0.000 1.415 250 I HN 0.236 nan 8.210 nan 0.000 0.502 251 T N 5.245 119.788 114.554 -0.019 0.000 2.569 251 T HA -0.088 4.261 4.350 -0.001 0.000 0.263 251 T C 0.749 175.445 174.700 -0.007 0.000 1.074 251 T CA 1.546 63.640 62.100 -0.011 0.000 1.176 251 T CB 0.040 68.903 68.868 -0.008 0.000 0.863 251 T HN 1.170 nan 8.240 nan 0.000 0.410 252 A N -0.739 122.077 122.820 -0.007 0.000 2.526 252 A HA -0.010 4.309 4.320 -0.001 0.000 0.623 252 A C 0.697 178.283 177.584 0.003 0.000 0.455 252 A CA 0.486 52.522 52.037 -0.002 0.000 0.318 252 A CB -2.080 16.921 19.000 0.001 0.000 3.569 252 A HN 0.591 nan 8.150 nan 0.000 0.507 253 I N 0.401 120.973 120.570 0.003 0.000 2.233 253 I HA 0.029 4.199 4.170 -0.001 0.000 0.243 253 I C 0.750 176.873 176.117 0.011 0.000 1.093 253 I CA 2.080 63.384 61.300 0.006 0.000 1.380 253 I CB 0.192 38.195 38.000 0.005 0.000 1.067 253 I HN 0.884 nan 8.210 nan 0.000 0.413 254 D N -1.129 119.279 120.400 0.014 0.000 2.745 254 D HA 0.023 4.662 4.640 -0.001 0.000 0.221 254 D C -0.272 176.042 176.300 0.024 0.000 1.237 254 D CA -0.133 53.880 54.000 0.021 0.000 0.781 254 D CB 1.189 42.003 40.800 0.024 0.000 1.575 254 D HN 0.034 nan 8.370 nan 0.000 0.482 255 T N 0.539 115.110 114.554 0.029 0.000 3.214 255 T HA 0.282 4.631 4.350 -0.001 0.000 0.264 255 T C 0.879 175.599 174.700 0.033 0.000 1.012 255 T CA -0.490 61.627 62.100 0.029 0.000 0.901 255 T CB -0.382 68.502 68.868 0.027 0.000 1.070 255 T HN 0.341 nan 8.240 nan 0.000 0.561 256 I N 2.570 123.164 120.570 0.040 0.000 2.587 256 I HA 0.303 4.472 4.170 -0.001 0.000 0.284 256 I C 1.682 177.817 176.117 0.031 0.000 1.134 256 I CA 0.933 62.260 61.300 0.045 0.000 1.410 256 I CB -0.586 37.452 38.000 0.062 0.000 1.392 256 I HN 0.669 nan 8.210 nan 0.000 0.545 257 G N 5.192 114.004 108.800 0.021 0.000 2.155 257 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.257 257 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.257 257 G C 1.148 176.062 174.900 0.023 0.000 0.983 257 G CA 0.650 45.759 45.100 0.016 0.000 0.676 257 G HN 0.833 nan 8.290 nan 0.000 0.528 258 A N -0.040 122.797 122.820 0.028 0.000 1.933 258 A HA 0.310 4.629 4.320 -0.001 0.000 0.218 258 A C 2.721 180.342 177.584 0.062 0.000 1.175 258 A CA 2.177 54.239 52.037 0.042 0.000 0.628 258 A CB -0.789 18.232 19.000 0.035 0.000 0.814 258 A HN 1.559 nan 8.150 nan 0.000 0.444 259 G N -0.209 108.610 108.800 0.031 0.000 2.408 259 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.217 259 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.217 259 G C 1.057 175.977 174.900 0.034 0.000 1.150 259 G CA 1.103 46.216 45.100 0.023 0.000 0.776 259 G HN 0.477 nan 8.290 nan 0.000 0.542 260 D N 0.692 121.101 120.400 0.015 0.000 2.178 260 D HA -0.071 4.569 4.640 -0.001 0.000 0.202 260 D C 2.208 178.508 176.300 0.001 0.000 0.974 260 D CA 0.488 54.485 54.000 -0.005 0.000 0.841 260 D CB -0.216 40.583 40.800 -0.001 0.000 0.953 260 D HN 0.244 nan 8.370 nan 0.000 0.478 261 N N 0.044 118.762 118.700 0.030 0.000 2.171 261 N HA -0.103 4.636 4.740 -0.001 0.000 0.184 261 N C 1.783 177.312 175.510 0.031 0.000 1.021 261 N CA 0.295 53.359 53.050 0.024 0.000 0.854 261 N CB -0.198 38.304 38.487 0.026 0.000 0.994 261 N HN 0.136 nan 8.380 nan 0.000 0.426 262 F N 2.272 122.178 119.950 -0.073 0.000 2.069 262 F HA -0.186 4.341 4.527 -0.001 0.000 0.298 262 F C 2.407 178.118 175.800 -0.148 0.000 1.113 262 F CA 1.701 59.661 58.000 -0.066 0.000 1.214 262 F CB -0.345 38.622 39.000 -0.055 0.000 0.978 262 F HN -0.022 nan 8.300 nan 0.000 0.474 263 A N -0.618 122.141 122.820 -0.101 0.000 1.940 263 A HA -0.176 4.143 4.320 -0.001 0.000 0.219 263 A C 2.316 179.733 177.584 -0.279 0.000 1.176 263 A CA 2.053 53.763 52.037 -0.545 0.000 0.631 263 A CB -1.252 17.381 19.000 -0.613 0.000 0.814 263 A HN 0.469 nan 8.150 nan 0.000 0.446 264 S N -0.484 115.139 115.700 -0.128 0.000 2.368 264 S HA -0.057 4.412 4.470 -0.001 0.000 0.225 264 S C 2.078 176.683 174.600 0.010 0.000 1.030 264 S CA 1.153 59.327 58.200 -0.042 0.000 0.999 264 S CB -0.646 62.550 63.200 -0.006 0.000 0.844 264 S HN 0.771 nan 8.310 nan 0.000 0.459 265 G N 0.290 109.088 108.800 -0.003 0.000 2.402 265 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.216 265 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.216 265 G C 1.236 176.220 174.900 0.140 0.000 1.162 265 G CA 0.413 45.594 45.100 0.135 0.000 0.777 265 G HN 0.475 nan 8.290 nan 0.000 0.539 266 F N 1.108 120.924 119.950 -0.223 0.000 2.075 266 F HA -0.015 4.512 4.527 -0.001 0.000 0.297 266 F C 2.570 178.272 175.800 -0.163 0.000 1.113 266 F CA 1.304 59.175 58.000 -0.216 0.000 1.218 266 F CB -0.052 38.785 39.000 -0.272 0.000 0.984 266 F HN 0.057 nan 8.300 nan 0.000 0.472 267 I N -0.113 120.524 120.570 0.111 0.000 2.264 267 I HA -0.344 3.826 4.170 -0.001 0.000 0.248 267 I C 2.605 178.619 176.117 -0.172 0.000 1.111 267 I CA 1.139 62.435 61.300 -0.007 0.000 1.382 267 I CB -0.805 37.184 38.000 -0.019 0.000 1.060 267 I HN 0.234 nan 8.210 nan 0.000 0.418 268 A N 0.678 123.415 122.820 -0.138 0.000 1.902 268 A HA -0.146 4.173 4.320 -0.001 0.000 0.217 268 A C 2.544 179.924 177.584 -0.339 0.000 1.181 268 A CA 1.795 53.697 52.037 -0.226 0.000 0.623 268 A CB -0.772 18.276 19.000 0.080 0.000 0.818 268 A HN 0.427 nan 8.150 nan 0.000 0.443 269 A N -0.374 122.227 122.820 -0.365 0.000 1.930 269 A HA 0.000 4.319 4.320 -0.001 0.000 0.217 269 A C 2.179 179.540 177.584 -0.373 0.000 1.175 269 A CA 1.378 53.137 52.037 -0.463 0.000 0.627 269 A CB -0.569 18.147 19.000 -0.474 0.000 0.815 269 A HN 0.464 nan 8.150 nan 0.000 0.443 270 L N -0.633 120.374 121.223 -0.360 0.000 1.989 270 L HA -0.205 4.134 4.340 -0.001 0.000 0.211 270 L C 2.527 179.256 176.870 -0.235 0.000 1.071 270 L CA 1.373 56.037 54.840 -0.294 0.000 0.749 270 L CB -0.527 41.370 42.059 -0.270 0.000 0.890 270 L HN 0.385 nan 8.230 nan 0.000 0.431 271 L N -0.646 120.404 121.223 -0.288 0.000 2.191 271 L HA -0.207 4.132 4.340 -0.001 0.000 0.212 271 L C 1.920 178.678 176.870 -0.186 0.000 1.103 271 L CA 1.066 55.738 54.840 -0.279 0.000 0.769 271 L CB -0.387 41.353 42.059 -0.531 0.000 0.908 271 L HN 0.291 nan 8.230 nan 0.000 0.438 272 E N -0.256 119.828 120.200 -0.193 0.000 2.489 272 E HA 0.064 4.413 4.350 -0.001 0.000 0.193 272 E C 1.293 177.817 176.600 -0.126 0.000 1.057 272 E CA 0.425 56.754 56.400 -0.119 0.000 0.866 272 E CB 0.212 29.823 29.700 -0.149 0.000 0.916 272 E HN 0.471 nan 8.360 nan 0.000 0.500 273 G N 2.054 110.773 108.800 -0.136 0.000 2.160 273 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.251 273 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.251 273 G C 0.068 174.896 174.900 -0.121 0.000 1.008 273 G CA 0.247 45.281 45.100 -0.109 0.000 0.724 273 G HN 0.177 nan 8.290 nan 0.000 0.514 274 K N 0.416 120.714 120.400 -0.170 0.000 2.219 274 K HA 0.317 4.636 4.320 -0.001 0.000 0.258 274 K C 1.010 177.519 176.600 -0.151 0.000 1.008 274 K CA 0.048 56.232 56.287 -0.171 0.000 0.928 274 K CB 0.363 32.724 32.500 -0.231 0.000 0.983 274 K HN 0.543 nan 8.250 nan 0.000 0.484 275 N N 0.781 119.408 118.700 -0.120 0.000 2.354 275 N HA -0.054 4.685 4.740 -0.001 0.000 0.246 275 N C 0.704 176.145 175.510 -0.114 0.000 1.285 275 N CA -0.346 52.651 53.050 -0.089 0.000 0.925 275 N CB 0.276 38.725 38.487 -0.063 0.000 1.174 275 N HN 0.408 nan 8.380 nan 0.000 0.478 276 L N -0.111 121.079 121.223 -0.055 0.000 2.043 276 L HA -0.124 4.215 4.340 -0.001 0.000 0.212 276 L C 2.582 179.420 176.870 -0.054 0.000 1.075 276 L CA 1.795 56.620 54.840 -0.023 0.000 0.752 276 L CB -0.768 41.335 42.059 0.074 0.000 0.891 276 L HN 0.800 nan 8.230 nan 0.000 0.432 277 R N -0.320 120.151 120.500 -0.049 0.000 2.073 277 R HA -0.176 4.163 4.340 -0.001 0.000 0.234 277 R C 2.088 178.328 176.300 -0.099 0.000 1.134 277 R CA 1.724 57.793 56.100 -0.052 0.000 0.952 277 R CB -0.275 29.992 30.300 -0.055 0.000 0.850 277 R HN 0.684 nan 8.270 nan 0.000 0.433 278 E N -0.539 119.585 120.200 -0.127 0.000 2.347 278 E HA -0.134 4.215 4.350 -0.001 0.000 0.196 278 E C 1.908 178.400 176.600 -0.181 0.000 1.008 278 E CA 0.868 57.186 56.400 -0.136 0.000 0.852 278 E CB -0.292 29.336 29.700 -0.120 0.000 0.783 278 E HN 0.349 nan 8.360 nan 0.000 0.505 279 C N 1.427 120.532 119.300 -0.325 0.000 2.446 279 C HA 0.044 4.503 4.460 -0.001 0.000 0.277 279 C C 3.036 177.694 174.990 -0.553 0.000 1.275 279 C CA 1.023 59.659 59.018 -0.637 0.000 1.727 279 C CB -0.868 26.162 27.740 -1.183 0.000 2.010 279 C HN 0.657 nan 8.230 nan 0.000 0.486 280 A N 0.387 123.049 122.820 -0.265 0.000 1.902 280 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 280 A C 2.223 179.842 177.584 0.059 0.000 1.181 280 A CA 1.378 53.465 52.037 0.084 0.000 0.623 280 A CB -0.523 18.627 19.000 0.249 0.000 0.818 280 A HN 0.653 nan 8.150 nan 0.000 0.443 281 R N -2.179 118.313 120.500 -0.013 0.000 2.081 281 R HA -0.108 4.231 4.340 -0.001 0.000 0.235 281 R C 1.960 178.342 176.300 0.138 0.000 1.131 281 R CA 1.615 57.704 56.100 -0.017 0.000 0.960 281 R CB -0.429 29.712 30.300 -0.265 0.000 0.856 281 R HN 0.568 nan 8.270 nan 0.000 0.436 282 F N 0.997 120.891 119.950 -0.092 0.000 2.186 282 F HA -0.114 4.412 4.527 -0.002 0.000 0.299 282 F C 2.254 177.983 175.800 -0.118 0.000 1.090 282 F CA 1.228 59.176 58.000 -0.087 0.000 1.307 282 F CB -0.250 38.656 39.000 -0.157 0.000 1.019 282 F HN -0.006 nan 8.300 nan 0.000 0.489 283 A N 0.106 122.840 122.820 -0.145 0.000 1.877 283 A HA -0.234 4.085 4.320 -0.001 0.000 0.216 283 A C 2.021 179.439 177.584 -0.277 0.000 1.186 283 A CA 2.091 53.850 52.037 -0.463 0.000 0.620 283 A CB -1.166 17.139 19.000 -1.159 0.000 0.822 283 A HN 0.548 nan 8.150 nan 0.000 0.443 284 N N -0.168 118.536 118.700 0.006 0.000 2.166 284 N HA -0.068 4.671 4.740 -0.001 0.000 0.186 284 N C 1.891 177.427 175.510 0.044 0.000 1.019 284 N CA 0.984 54.172 53.050 0.230 0.000 0.856 284 N CB -0.206 38.521 38.487 0.400 0.000 0.993 284 N HN 0.508 nan 8.380 nan 0.000 0.426 285 A N 0.269 123.081 122.820 -0.014 0.000 1.930 285 A HA -0.089 4.230 4.320 -0.001 0.000 0.217 285 A C 2.251 179.703 177.584 -0.220 0.000 1.175 285 A CA 1.480 53.428 52.037 -0.149 0.000 0.627 285 A CB -0.774 18.135 19.000 -0.151 0.000 0.815 285 A HN 0.196 nan 8.150 nan 0.000 0.443 286 T N 0.280 114.659 114.554 -0.291 0.000 2.777 286 T HA 0.035 4.384 4.350 -0.001 0.000 0.266 286 T C 2.233 176.875 174.700 -0.096 0.000 1.040 286 T CA 1.427 63.385 62.100 -0.237 0.000 1.141 286 T CB -0.398 68.324 68.868 -0.244 0.000 0.868 286 T HN 0.560 nan 8.240 nan 0.000 0.444 287 A N 1.473 124.277 122.820 -0.026 0.000 1.933 287 A HA 0.193 4.512 4.320 -0.001 0.000 0.218 287 A C 2.635 180.225 177.584 0.010 0.000 1.175 287 A CA 1.737 53.804 52.037 0.051 0.000 0.628 287 A CB -1.066 18.052 19.000 0.197 0.000 0.814 287 A HN 0.494 nan 8.150 nan 0.000 0.444 288 A N 0.140 122.943 122.820 -0.027 0.000 1.883 288 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 288 A C 2.106 179.658 177.584 -0.053 0.000 1.186 288 A CA 1.588 53.592 52.037 -0.055 0.000 0.624 288 A CB -0.646 18.284 19.000 -0.117 0.000 0.822 288 A HN 0.494 nan 8.150 nan 0.000 0.444 289 I N 0.737 121.268 120.570 -0.066 0.000 2.264 289 I HA -0.265 3.904 4.170 -0.001 0.000 0.248 289 I C 2.844 178.942 176.117 -0.031 0.000 1.111 289 I CA 1.638 62.905 61.300 -0.054 0.000 1.382 289 I CB -0.211 37.748 38.000 -0.068 0.000 1.060 289 I HN 0.555 nan 8.210 nan 0.000 0.418 290 S N 0.654 116.341 115.700 -0.022 0.000 2.406 290 S HA -0.097 4.372 4.470 -0.001 0.000 0.228 290 S C 1.928 176.529 174.600 0.002 0.000 1.020 290 S CA 0.911 59.108 58.200 -0.005 0.000 0.965 290 S CB -0.866 62.337 63.200 0.005 0.000 0.798 290 S HN 0.389 nan 8.310 nan 0.000 0.488 291 V N -0.441 119.473 119.914 0.000 0.000 3.305 291 V HA 0.259 4.378 4.120 -0.001 0.000 0.269 291 V C 1.899 177.993 176.094 -0.001 0.000 1.157 291 V CA 0.873 63.176 62.300 0.004 0.000 1.157 291 V CB -1.086 30.739 31.823 0.004 0.000 0.772 291 V HN 0.502 nan 8.190 nan 0.000 0.498 292 L N 0.227 121.446 121.223 -0.007 0.000 2.446 292 L HA 0.218 4.557 4.340 -0.001 0.000 0.219 292 L C 0.918 177.786 176.870 -0.002 0.000 1.116 292 L CA 0.352 55.187 54.840 -0.008 0.000 0.844 292 L CB -0.023 42.026 42.059 -0.016 0.000 0.970 292 L HN 0.348 nan 8.230 nan 0.000 0.457 293 S N -0.796 114.905 115.700 0.002 0.000 2.568 293 S HA 0.472 4.941 4.470 -0.001 0.000 0.302 293 S C -0.212 174.396 174.600 0.012 0.000 1.082 293 S CA -0.621 57.583 58.200 0.006 0.000 1.009 293 S CB 2.802 66.006 63.200 0.007 0.000 1.069 293 S HN -0.195 nan 8.310 nan 0.000 0.500 294 V N 2.008 121.931 119.914 0.015 0.000 2.614 294 V HA 0.682 4.801 4.120 -0.001 0.000 0.291 294 V C 0.881 176.990 176.094 0.025 0.000 1.049 294 V CA 0.637 62.949 62.300 0.020 0.000 1.038 294 V CB 0.003 31.837 31.823 0.018 0.000 0.980 294 V HN 1.290 nan 8.190 nan 0.000 0.481 295 G N 3.141 111.960 108.800 0.031 0.000 2.629 295 G HA2 0.287 4.246 3.960 -0.001 0.000 0.686 295 G HA3 0.287 4.246 3.960 -0.001 0.000 0.686 295 G C 0.317 175.236 174.900 0.031 0.000 1.232 295 G CA -0.087 45.034 45.100 0.035 0.000 0.803 295 G HN 1.198 nan 8.290 nan 0.000 0.638 296 A N -0.137 122.701 122.820 0.031 0.000 1.855 296 A HA 0.351 4.670 4.320 -0.001 0.000 0.213 296 A C 2.368 179.967 177.584 0.026 0.000 1.195 296 A CA 2.855 54.907 52.037 0.025 0.000 0.610 296 A CB -0.497 18.515 19.000 0.019 0.000 0.837 296 A HN 2.378 nan 8.150 nan 0.000 0.444 297 T N -4.015 110.558 114.554 0.031 0.000 3.214 297 T HA 0.201 4.550 4.350 -0.001 0.000 0.264 297 T C 0.987 175.711 174.700 0.040 0.000 1.012 297 T CA 0.732 62.856 62.100 0.040 0.000 0.901 297 T CB 0.089 68.996 68.868 0.067 0.000 1.070 297 T HN 0.196 nan 8.240 nan 0.000 0.561 298 T N 1.105 115.678 114.554 0.032 0.000 2.851 298 T HA 0.135 4.484 4.350 -0.001 0.000 0.262 298 T C 2.292 177.002 174.700 0.017 0.000 1.043 298 T CA 1.137 63.254 62.100 0.028 0.000 1.140 298 T CB -0.680 68.204 68.868 0.026 0.000 0.872 298 T HN 0.557 nan 8.240 nan 0.000 0.446 299 G N 1.526 110.332 108.800 0.011 0.000 2.414 299 G HA2 -0.079 3.880 3.960 -0.001 0.000 0.215 299 G HA3 -0.079 3.880 3.960 -0.001 0.000 0.215 299 G C 0.679 175.575 174.900 -0.005 0.000 1.188 299 G CA 0.291 45.391 45.100 0.000 0.000 0.783 299 G HN 0.440 nan 8.290 nan 0.000 0.537 300 V N 1.823 121.734 119.914 -0.005 0.000 2.287 300 V HA 0.166 4.285 4.120 -0.001 0.000 0.246 300 V C 1.013 177.108 176.094 0.001 0.000 1.165 300 V CA 0.215 62.509 62.300 -0.010 0.000 1.088 300 V CB 0.550 32.364 31.823 -0.015 0.000 1.242 300 V HN 0.357 nan 8.190 nan 0.000 0.497 301 K N 2.810 123.209 120.400 -0.001 0.000 2.284 301 K HA 0.123 4.442 4.320 -0.001 0.000 0.198 301 K C 0.350 176.950 176.600 -0.001 0.000 1.048 301 K CA 0.583 56.871 56.287 0.002 0.000 0.987 301 K CB 0.251 32.752 32.500 0.002 0.000 0.800 301 K HN 0.869 nan 8.250 nan 0.000 0.486 302 N N -1.676 117.023 118.700 -0.001 0.000 2.823 302 N HA 0.114 4.854 4.740 -0.001 0.000 0.251 302 N C -0.171 175.345 175.510 0.011 0.000 1.392 302 N CA -0.900 52.151 53.050 0.002 0.000 0.864 302 N CB 1.022 39.508 38.487 -0.002 0.000 1.481 302 N HN -0.291 nan 8.380 nan 0.000 0.508 303 R N 0.394 120.909 120.500 0.026 0.000 2.081 303 R HA -0.035 4.304 4.340 -0.001 0.000 0.235 303 R C 0.857 177.188 176.300 0.051 0.000 1.131 303 R CA 1.613 57.750 56.100 0.062 0.000 0.960 303 R CB -0.122 30.220 30.300 0.071 0.000 0.856 303 R HN 0.645 nan 8.270 nan 0.000 0.436 304 K N 0.162 120.579 120.400 0.028 0.000 2.152 304 K HA -0.180 4.139 4.320 -0.001 0.000 0.206 304 K C 1.991 178.597 176.600 0.009 0.000 1.048 304 K CA 1.088 57.388 56.287 0.021 0.000 0.933 304 K CB -0.175 32.331 32.500 0.010 0.000 0.721 304 K HN 0.100 nan 8.250 nan 0.000 0.447 305 L N 0.568 121.789 121.223 -0.003 0.000 2.046 305 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 305 L C 2.094 178.941 176.870 -0.039 0.000 1.077 305 L CA 1.430 56.259 54.840 -0.019 0.000 0.747 305 L CB -0.289 41.757 42.059 -0.022 0.000 0.896 305 L HN -0.057 nan 8.230 nan 0.000 0.432 306 V N -0.926 118.953 119.914 -0.058 0.000 2.323 306 V HA -0.216 3.903 4.120 -0.001 0.000 0.244 306 V C 2.320 178.362 176.094 -0.088 0.000 1.041 306 V CA 1.525 63.742 62.300 -0.139 0.000 1.025 306 V CB -0.542 31.108 31.823 -0.289 0.000 0.656 306 V HN 0.459 nan 8.190 nan 0.000 0.451 307 E N -0.115 120.094 120.200 0.014 0.000 2.153 307 E HA -0.251 4.098 4.350 -0.001 0.000 0.194 307 E C 2.290 178.914 176.600 0.041 0.000 0.988 307 E CA 1.151 57.598 56.400 0.077 0.000 0.811 307 E CB -0.127 29.641 29.700 0.113 0.000 0.746 307 E HN 0.678 nan 8.360 nan 0.000 0.466 308 Q N 0.420 120.230 119.800 0.016 0.000 2.016 308 Q HA -0.151 4.188 4.340 -0.001 0.000 0.200 308 Q C 2.378 178.382 176.000 0.006 0.000 0.978 308 Q CA 0.890 56.700 55.803 0.011 0.000 0.833 308 Q CB -0.198 28.541 28.738 0.001 0.000 0.895 308 Q HN 0.184 nan 8.270 nan 0.000 0.427 309 L N 0.801 122.015 121.223 -0.015 0.000 2.187 309 L HA -0.168 4.171 4.340 -0.001 0.000 0.213 309 L C 2.000 178.876 176.870 0.009 0.000 1.100 309 L CA 1.168 55.992 54.840 -0.027 0.000 0.765 309 L CB -0.394 41.624 42.059 -0.068 0.000 0.904 309 L HN 0.172 nan 8.230 nan 0.000 0.437 310 L N -0.125 121.119 121.223 0.035 0.000 2.093 310 L HA -0.068 4.271 4.340 -0.001 0.000 0.208 310 L C 0.897 177.839 176.870 0.119 0.000 1.085 310 L CA 1.115 56.023 54.840 0.114 0.000 0.755 310 L CB -0.630 41.497 42.059 0.115 0.000 0.904 310 L HN 0.355 nan 8.230 nan 0.000 0.435 311 E N 1.202 121.446 120.200 0.073 0.000 2.166 311 E HA 0.164 4.513 4.350 -0.001 0.000 0.279 311 E C 0.382 177.019 176.600 0.062 0.000 1.095 311 E CA 0.576 57.012 56.400 0.060 0.000 0.888 311 E CB 0.035 29.758 29.700 0.039 0.000 1.041 311 E HN 0.329 nan 8.360 nan 0.000 0.414 312 E N 2.046 122.294 120.200 0.080 0.000 3.855 312 E HA -0.300 4.050 4.350 -0.001 0.000 0.341 312 E C -0.304 176.359 176.600 0.105 0.000 0.773 312 E CA 0.186 56.629 56.400 0.073 0.000 1.318 312 E CB -2.207 27.515 29.700 0.036 0.000 1.664 312 E HN 0.744 nan 8.360 nan 0.000 0.388 313 Y N 1.773 122.072 120.300 -0.001 0.000 2.181 313 Y HA -0.228 4.321 4.550 -0.001 0.000 0.284 313 Y C 1.352 177.255 175.900 0.005 0.000 1.179 313 Y CA 2.205 60.305 58.100 -0.001 0.000 1.179 313 Y CB 0.166 38.628 38.460 0.002 0.000 0.973 313 Y HN 0.221 nan 8.280 nan 0.000 0.519 314 E N 0.000 120.357 120.200 0.262 0.000 2.725 314 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 314 E CA 0.000 56.502 56.400 0.169 0.000 0.976 314 E CB 0.000 29.770 29.700 0.116 0.000 0.812 314 E HN 0.000 nan 8.360 nan 0.000 0.440