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 2zqy_1_C DATA FIRST_RESID 21 DATA SEQUENCE QKVILVGDGA VGSSYAYAMV LQGIAQEIGI VDIFKDKTKG DAIDLSNALP DATA SEQUENCE FTSXPKKIYS AEYSDAKDAD LVVITAGAPQ KPGETRLDLV NKNLKILKSI DATA SEQUENCE VDPIVDSGFN GIFLVAANPV DILTYATWKL SGFPKNRVVG SGTSLDTARF DATA SEQUENCE RQSIAEMVNV DARSVHAYIM GEHGDTEFPV WSHANIGGVT IAEWVKAHPE DATA SEQUENCE IKEDKLVKMF EDVRDAAYEI IKLKGATFYG IATALARISK AILNDENAVL DATA SEQUENCE PLSVYMDGQY GLNDIYIGTP AVINRNGIQN ILEIPLTDHE EESMQKSASQ DATA SEQUENCE LKKVLTDAFA KNDIETR 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 21 Q HA 0.000 nan 4.340 nan 0.000 0.214 21 Q C 0.000 176.041 176.000 0.069 0.000 1.003 21 Q CA 0.000 55.838 55.803 0.058 0.000 1.022 21 Q CB 0.000 28.768 28.738 0.050 0.000 1.108 22 K N 1.997 122.448 120.400 0.084 0.000 2.213 22 K HA 0.629 4.916 4.320 -0.054 0.000 0.270 22 K C -0.959 175.697 176.600 0.094 0.000 1.002 22 K CA -0.446 55.898 56.287 0.095 0.000 0.868 22 K CB 1.230 33.797 32.500 0.113 0.000 1.093 22 K HN 0.240 nan 8.250 nan 0.000 0.454 23 V N 5.606 125.563 119.914 0.071 0.000 2.555 23 V HA 0.427 4.514 4.120 -0.054 0.000 0.302 23 V C -0.461 175.638 176.094 0.009 0.000 1.038 23 V CA -0.986 61.350 62.300 0.060 0.000 0.887 23 V CB 1.699 33.579 31.823 0.095 0.000 0.991 23 V HN 0.702 nan 8.190 nan 0.000 0.434 24 I N 5.442 125.992 120.570 -0.033 0.000 2.382 24 I HA 0.347 4.484 4.170 -0.054 0.000 0.285 24 I C -0.485 175.596 176.117 -0.061 0.000 1.007 24 I CA -0.527 60.727 61.300 -0.077 0.000 1.142 24 I CB 1.494 39.419 38.000 -0.126 0.000 1.289 24 I HN 0.461 nan 8.210 nan 0.000 0.453 25 L N 9.049 130.259 121.223 -0.021 0.000 2.265 25 L HA 0.476 4.783 4.340 -0.054 0.000 0.288 25 L C -0.629 176.233 176.870 -0.012 0.000 1.058 25 L CA -0.048 54.799 54.840 0.012 0.000 0.809 25 L CB 1.297 43.419 42.059 0.104 0.000 1.179 25 L HN 0.250 nan 8.230 nan 0.000 0.429 26 V N 5.292 125.203 119.914 -0.005 0.000 2.347 26 V HA 0.799 4.887 4.120 -0.054 0.000 0.280 26 V C 0.534 176.640 176.094 0.021 0.000 1.021 26 V CA 0.062 62.380 62.300 0.031 0.000 0.847 26 V CB 0.635 32.517 31.823 0.098 0.000 0.990 26 V HN 1.090 nan 8.190 nan 0.000 0.444 27 G N 3.959 112.772 108.800 0.022 0.000 2.826 27 G HA2 -0.116 3.812 3.960 -0.054 0.000 0.623 27 G HA3 -0.116 3.812 3.960 -0.054 0.000 0.623 27 G C -0.494 174.413 174.900 0.011 0.000 1.127 27 G CA -0.293 44.820 45.100 0.022 0.000 1.165 27 G HN 0.837 nan 8.290 nan 0.000 0.504 28 D N 1.099 121.506 120.400 0.011 0.000 3.072 28 D HA 0.470 5.077 4.640 -0.054 0.000 0.250 28 D C 1.402 177.676 176.300 -0.043 0.000 1.304 28 D CA 0.968 54.965 54.000 -0.005 0.000 0.861 28 D CB -0.400 40.397 40.800 -0.005 0.000 1.062 28 D HN 0.671 nan 8.370 nan 0.000 0.481 29 G N -0.573 108.192 108.800 -0.059 0.000 2.582 29 G HA2 0.414 4.341 3.960 -0.054 0.000 0.232 29 G HA3 0.414 4.341 3.960 -0.054 0.000 0.232 29 G C 1.169 175.950 174.900 -0.198 0.000 1.458 29 G CA 0.081 45.105 45.100 -0.126 0.000 1.062 29 G HN 0.254 nan 8.290 nan 0.000 0.566 30 A N -1.388 121.230 122.820 -0.336 0.000 1.865 30 A HA -0.013 4.274 4.320 -0.054 0.000 0.217 30 A C 2.578 179.964 177.584 -0.330 0.000 1.191 30 A CA 2.344 53.988 52.037 -0.655 0.000 0.623 30 A CB -0.982 17.293 19.000 -1.210 0.000 0.826 30 A HN 0.483 nan 8.150 nan 0.000 0.444 31 V N -0.025 119.821 119.914 -0.112 0.000 2.237 31 V HA -0.200 3.888 4.120 -0.054 0.000 0.245 31 V C 2.891 179.036 176.094 0.086 0.000 1.046 31 V CA 2.159 64.496 62.300 0.062 0.000 1.007 31 V CB -1.689 30.164 31.823 0.050 0.000 0.638 31 V HN 0.629 nan 8.190 nan 0.000 0.445 32 G N -1.140 107.682 108.800 0.037 0.000 2.491 32 G HA2 -0.355 3.573 3.960 -0.054 0.000 0.218 32 G HA3 -0.355 3.573 3.960 -0.054 0.000 0.218 32 G C 1.958 176.944 174.900 0.142 0.000 1.180 32 G CA 1.496 46.648 45.100 0.086 0.000 0.774 32 G HN 0.472 nan 8.290 nan 0.000 0.562 33 S N 0.125 115.856 115.700 0.051 0.000 2.356 33 S HA -0.109 4.328 4.470 -0.054 0.000 0.223 33 S C 2.750 177.429 174.600 0.132 0.000 1.032 33 S CA 1.803 60.031 58.200 0.046 0.000 1.005 33 S CB -0.397 62.775 63.200 -0.048 0.000 0.867 33 S HN 0.361 nan 8.310 nan 0.000 0.449 34 S N 0.157 115.955 115.700 0.163 0.000 2.382 34 S HA -0.117 4.320 4.470 -0.054 0.000 0.228 34 S C 1.539 176.330 174.600 0.318 0.000 1.027 34 S CA 1.446 59.833 58.200 0.312 0.000 0.991 34 S CB -0.627 62.793 63.200 0.365 0.000 0.823 34 S HN 0.737 nan 8.310 nan 0.000 0.469 35 Y N 2.669 123.057 120.300 0.146 0.000 2.114 35 Y HA -0.166 4.351 4.550 -0.055 0.000 0.284 35 Y C 2.446 178.409 175.900 0.105 0.000 1.143 35 Y CA 1.087 59.253 58.100 0.109 0.000 1.135 35 Y CB -1.055 37.445 38.460 0.068 0.000 0.980 35 Y HN 0.182 nan 8.280 nan 0.000 0.499 36 A N -0.109 122.700 122.820 -0.018 0.000 1.892 36 A HA -0.299 3.989 4.320 -0.054 0.000 0.218 36 A C 2.213 179.777 177.584 -0.033 0.000 1.188 36 A CA 2.007 53.973 52.037 -0.119 0.000 0.631 36 A CB -1.792 17.226 19.000 0.030 0.000 0.822 36 A HN 0.720 nan 8.150 nan 0.000 0.447 37 Y N 0.657 120.927 120.300 -0.050 0.000 2.165 37 Y HA -0.122 4.395 4.550 -0.054 0.000 0.286 37 Y C 2.697 178.578 175.900 -0.032 0.000 1.155 37 Y CA 0.939 59.032 58.100 -0.011 0.000 1.164 37 Y CB -0.803 37.690 38.460 0.054 0.000 0.978 37 Y HN 0.324 nan 8.280 nan 0.000 0.513 38 A N -0.001 122.781 122.820 -0.063 0.000 1.902 38 A HA -0.195 4.092 4.320 -0.054 0.000 0.217 38 A C 2.249 179.712 177.584 -0.202 0.000 1.181 38 A CA 1.981 53.924 52.037 -0.155 0.000 0.623 38 A CB -0.660 18.318 19.000 -0.037 0.000 0.818 38 A HN 0.437 nan 8.150 nan 0.000 0.443 39 M N -0.382 119.052 119.600 -0.277 0.000 2.117 39 M HA -0.114 4.334 4.480 -0.054 0.000 0.262 39 M C 2.238 178.448 176.300 -0.151 0.000 1.065 39 M CA 1.294 56.439 55.300 -0.258 0.000 1.114 39 M CB -1.361 31.002 32.600 -0.394 0.000 1.361 39 M HN 0.255 nan 8.290 nan 0.000 0.408 40 V N 0.738 120.578 119.914 -0.123 0.000 2.261 40 V HA -0.262 3.826 4.120 -0.054 0.000 0.246 40 V C 2.568 178.607 176.094 -0.091 0.000 1.047 40 V CA 1.595 63.859 62.300 -0.060 0.000 1.015 40 V CB -0.728 31.115 31.823 0.034 0.000 0.642 40 V HN 0.404 nan 8.190 nan 0.000 0.446 41 L N -0.563 120.537 121.223 -0.204 0.000 2.093 41 L HA -0.187 4.120 4.340 -0.054 0.000 0.208 41 L C 2.500 179.292 176.870 -0.131 0.000 1.085 41 L CA 1.498 56.211 54.840 -0.211 0.000 0.755 41 L CB -0.515 41.299 42.059 -0.409 0.000 0.904 41 L HN 0.402 nan 8.230 nan 0.000 0.435 42 Q N -0.263 119.460 119.800 -0.127 0.000 2.444 42 Q HA 0.056 4.363 4.340 -0.054 0.000 0.206 42 Q C 1.276 177.245 176.000 -0.053 0.000 0.948 42 Q CA 0.524 56.279 55.803 -0.081 0.000 0.946 42 Q CB 0.368 29.061 28.738 -0.074 0.000 1.027 42 Q HN 0.614 nan 8.270 nan 0.000 0.513 43 G N 1.703 110.472 108.800 -0.052 0.000 2.179 43 G HA2 -0.279 3.649 3.960 -0.054 0.000 0.257 43 G HA3 -0.279 3.649 3.960 -0.054 0.000 0.257 43 G C 0.057 174.942 174.900 -0.024 0.000 1.010 43 G CA 0.046 45.128 45.100 -0.029 0.000 0.736 43 G HN 0.320 nan 8.290 nan 0.000 0.513 44 I N 0.809 121.356 120.570 -0.038 0.000 2.365 44 I HA 0.541 4.679 4.170 -0.054 0.000 0.291 44 I C 0.912 177.016 176.117 -0.022 0.000 1.004 44 I CA 0.236 61.522 61.300 -0.023 0.000 1.311 44 I CB 1.352 39.338 38.000 -0.024 0.000 1.401 44 I HN 1.338 nan 8.210 nan 0.000 0.491 45 A N 4.858 127.681 122.820 0.005 0.000 2.435 45 A HA -0.148 4.139 4.320 -0.054 0.000 0.686 45 A C 0.293 177.887 177.584 0.017 0.000 0.138 45 A CA -0.007 52.040 52.037 0.017 0.000 0.024 45 A CB -0.690 18.319 19.000 0.015 0.000 3.974 45 A HN 0.807 nan 8.150 nan 0.000 0.548 46 Q N -0.041 119.779 119.800 0.032 0.000 2.373 46 Q HA 0.240 4.547 4.340 -0.054 0.000 0.210 46 Q C 0.776 176.807 176.000 0.052 0.000 0.913 46 Q CA 1.339 57.164 55.803 0.037 0.000 0.911 46 Q CB 0.555 29.317 28.738 0.040 0.000 1.040 46 Q HN 0.772 nan 8.270 nan 0.000 0.521 47 E N 0.355 120.592 120.200 0.063 0.000 2.292 47 E HA 0.470 4.787 4.350 -0.054 0.000 0.272 47 E C -1.501 175.127 176.600 0.046 0.000 0.881 47 E CA -0.435 56.020 56.400 0.092 0.000 0.754 47 E CB 1.462 31.249 29.700 0.146 0.000 1.201 47 E HN 0.034 nan 8.360 nan 0.000 0.425 48 I N 3.377 123.940 120.570 -0.012 0.000 2.468 48 I HA 0.374 4.511 4.170 -0.054 0.000 0.284 48 I C -0.021 175.882 176.117 -0.357 0.000 1.038 48 I CA -0.754 60.482 61.300 -0.106 0.000 1.083 48 I CB 2.000 39.956 38.000 -0.074 0.000 1.223 48 I HN 0.575 nan 8.210 nan 0.000 0.443 49 G N 7.399 115.952 108.800 -0.412 0.000 2.319 49 G HA2 0.670 4.598 3.960 -0.054 0.000 0.308 49 G HA3 0.670 4.598 3.960 -0.054 0.000 0.308 49 G C -0.497 174.203 174.900 -0.333 0.000 1.117 49 G CA -0.378 44.300 45.100 -0.704 0.000 0.903 49 G HN 0.496 nan 8.290 nan 0.000 0.436 50 I N 2.396 122.785 120.570 -0.302 0.000 2.315 50 I HA 0.273 4.410 4.170 -0.054 0.000 0.291 50 I C -0.339 175.700 176.117 -0.130 0.000 1.006 50 I CA -0.693 60.519 61.300 -0.147 0.000 1.265 50 I CB 1.785 39.725 38.000 -0.100 0.000 1.387 50 I HN 0.017 nan 8.210 nan 0.000 0.475 51 V N 5.582 125.431 119.914 -0.108 0.000 2.540 51 V HA 0.550 4.637 4.120 -0.054 0.000 0.302 51 V C -0.505 175.528 176.094 -0.102 0.000 1.035 51 V CA -0.460 61.748 62.300 -0.152 0.000 0.873 51 V CB 1.998 33.680 31.823 -0.235 0.000 0.992 51 V HN 0.727 nan 8.190 nan 0.000 0.428 52 D N 2.391 122.726 120.400 -0.108 0.000 2.663 52 D HA 0.356 4.963 4.640 -0.054 0.000 0.233 52 D C 0.731 176.989 176.300 -0.070 0.000 1.240 52 D CA -0.545 53.439 54.000 -0.028 0.000 0.774 52 D CB 2.379 43.214 40.800 0.057 0.000 1.443 52 D HN 0.322 nan 8.370 nan 0.000 0.441 53 I N 0.861 121.382 120.570 -0.083 0.000 2.335 53 I HA -0.164 3.974 4.170 -0.054 0.000 0.251 53 I C 0.916 176.831 176.117 -0.337 0.000 1.129 53 I CA 0.925 62.078 61.300 -0.244 0.000 1.402 53 I CB -0.220 37.560 38.000 -0.366 0.000 1.069 53 I HN 0.195 nan 8.210 nan 0.000 0.424 54 F N 2.356 122.280 119.950 -0.044 0.000 2.509 54 F HA 0.156 4.650 4.527 -0.054 0.000 0.350 54 F C 1.537 177.308 175.800 -0.048 0.000 1.220 54 F CA -0.177 57.798 58.000 -0.041 0.000 1.151 54 F CB 0.073 39.049 39.000 -0.040 0.000 1.379 54 F HN -0.164 nan 8.300 nan 0.000 0.610 55 K N 1.286 121.709 120.400 0.039 0.000 2.032 55 K HA -0.169 4.118 4.320 -0.054 0.000 0.209 55 K C 1.418 178.040 176.600 0.036 0.000 1.048 55 K CA 1.447 57.743 56.287 0.015 0.000 0.927 55 K CB -0.089 32.402 32.500 -0.016 0.000 0.712 55 K HN 0.528 nan 8.250 nan 0.000 0.441 56 D N 0.710 121.142 120.400 0.053 0.000 2.178 56 D HA -0.167 4.440 4.640 -0.054 0.000 0.201 56 D C 1.861 178.179 176.300 0.029 0.000 0.980 56 D CA 1.067 55.090 54.000 0.038 0.000 0.842 56 D CB 0.022 40.845 40.800 0.039 0.000 0.948 56 D HN 0.092 nan 8.370 nan 0.000 0.472 57 K N 0.814 121.241 120.400 0.044 0.000 2.057 57 K HA -0.113 4.174 4.320 -0.054 0.000 0.207 57 K C 1.920 178.521 176.600 0.001 0.000 1.049 57 K CA 2.015 58.307 56.287 0.010 0.000 0.931 57 K CB -0.784 31.716 32.500 0.000 0.000 0.714 57 K HN 0.209 nan 8.250 nan 0.000 0.440 58 T N -1.837 112.724 114.554 0.012 0.000 2.904 58 T HA -0.053 4.265 4.350 -0.054 0.000 0.267 58 T C 1.953 176.649 174.700 -0.006 0.000 1.059 58 T CA 1.169 63.264 62.100 -0.007 0.000 1.137 58 T CB -0.183 68.674 68.868 -0.018 0.000 0.879 58 T HN 0.295 nan 8.240 nan 0.000 0.467 59 K N 1.057 121.460 120.400 0.006 0.000 2.062 59 K HA 0.068 4.356 4.320 -0.054 0.000 0.205 59 K C 2.598 179.205 176.600 0.010 0.000 1.051 59 K CA 1.190 57.485 56.287 0.014 0.000 0.941 59 K CB -0.711 31.800 32.500 0.018 0.000 0.719 59 K HN 0.453 nan 8.250 nan 0.000 0.440 60 G N 0.370 109.171 108.800 0.002 0.000 2.421 60 G HA2 -0.231 3.696 3.960 -0.054 0.000 0.217 60 G HA3 -0.231 3.696 3.960 -0.054 0.000 0.217 60 G C 1.118 176.011 174.900 -0.012 0.000 1.143 60 G CA 0.777 45.874 45.100 -0.005 0.000 0.784 60 G HN 0.318 nan 8.290 nan 0.000 0.541 61 D N 0.518 120.908 120.400 -0.017 0.000 2.183 61 D HA 0.097 4.704 4.640 -0.054 0.000 0.203 61 D C 2.690 178.984 176.300 -0.011 0.000 0.969 61 D CA 1.041 55.027 54.000 -0.024 0.000 0.842 61 D CB -0.137 40.645 40.800 -0.029 0.000 0.957 61 D HN 0.227 nan 8.370 nan 0.000 0.484 62 A N 0.160 122.978 122.820 -0.003 0.000 1.873 62 A HA -0.086 4.202 4.320 -0.054 0.000 0.215 62 A C 2.355 179.954 177.584 0.025 0.000 1.186 62 A CA 0.962 53.004 52.037 0.009 0.000 0.616 62 A CB -0.699 18.312 19.000 0.019 0.000 0.823 62 A HN 0.283 nan 8.150 nan 0.000 0.442 63 I N -0.259 120.325 120.570 0.023 0.000 2.226 63 I HA -0.227 3.911 4.170 -0.054 0.000 0.245 63 I C 2.324 178.455 176.117 0.024 0.000 1.100 63 I CA 1.714 63.030 61.300 0.026 0.000 1.374 63 I CB -0.424 37.588 38.000 0.019 0.000 1.057 63 I HN 0.323 nan 8.210 nan 0.000 0.413 64 D N 1.336 121.742 120.400 0.010 0.000 2.097 64 D HA -0.162 4.445 4.640 -0.054 0.000 0.195 64 D C 2.243 178.554 176.300 0.019 0.000 0.989 64 D CA 1.545 55.546 54.000 0.002 0.000 0.827 64 D CB -0.149 40.632 40.800 -0.030 0.000 0.966 64 D HN 0.229 nan 8.370 nan 0.000 0.456 65 L N -0.002 121.236 121.223 0.024 0.000 2.131 65 L HA -0.113 4.195 4.340 -0.054 0.000 0.210 65 L C 2.570 179.496 176.870 0.092 0.000 1.092 65 L CA 0.876 55.759 54.840 0.072 0.000 0.759 65 L CB -0.297 41.805 42.059 0.072 0.000 0.903 65 L HN -0.046 nan 8.230 nan 0.000 0.435 66 S N -0.336 115.403 115.700 0.065 0.000 2.447 66 S HA -0.119 4.319 4.470 -0.054 0.000 0.233 66 S C 1.492 176.131 174.600 0.066 0.000 1.006 66 S CA 0.974 59.211 58.200 0.062 0.000 0.957 66 S CB -0.453 62.777 63.200 0.050 0.000 0.773 66 S HN 0.532 nan 8.310 nan 0.000 0.507 67 N N 0.839 119.586 118.700 0.077 0.000 2.515 67 N HA 0.120 4.827 4.740 -0.054 0.000 0.185 67 N C 1.456 177.070 175.510 0.173 0.000 1.109 67 N CA 0.505 53.610 53.050 0.092 0.000 0.903 67 N CB 0.022 38.561 38.487 0.086 0.000 0.969 67 N HN 0.361 nan 8.380 nan 0.000 0.450 68 A N 0.513 123.455 122.820 0.204 0.000 2.044 68 A HA 0.143 4.430 4.320 -0.054 0.000 0.213 68 A C 1.960 179.707 177.584 0.272 0.000 1.169 68 A CA 0.001 52.240 52.037 0.336 0.000 0.724 68 A CB -0.160 19.045 19.000 0.341 0.000 0.840 68 A HN 0.120 nan 8.150 nan 0.000 0.463 69 L N 0.466 121.769 121.223 0.133 0.000 2.129 69 L HA -0.138 4.170 4.340 -0.054 0.000 0.212 69 L C -0.444 176.421 176.870 -0.009 0.000 1.087 69 L CA 1.550 56.427 54.840 0.063 0.000 0.757 69 L CB -1.467 40.613 42.059 0.035 0.000 0.896 69 L HN 0.312 nan 8.230 nan 0.000 0.434 70 P HA -0.179 nan 4.420 nan 0.000 0.225 70 P C 0.972 178.032 177.300 -0.401 0.000 1.148 70 P CA 1.434 64.348 63.100 -0.310 0.000 0.779 70 P CB -0.051 31.367 31.700 -0.470 0.000 0.780 71 F N 0.336 120.295 119.950 0.015 0.000 2.664 71 F HA 0.179 4.673 4.527 -0.054 0.000 0.303 71 F C 1.555 177.353 175.800 -0.003 0.000 1.092 71 F CA 0.213 58.218 58.000 0.009 0.000 1.305 71 F CB -0.310 38.700 39.000 0.016 0.000 1.054 71 F HN -0.030 nan 8.300 nan 0.000 0.565 72 T N -4.188 110.431 114.554 0.108 0.000 2.645 72 T HA 0.496 4.813 4.350 -0.054 0.000 0.300 72 T C 0.141 174.855 174.700 0.023 0.000 1.210 72 T CA -0.507 61.629 62.100 0.060 0.000 1.034 72 T CB 1.031 69.929 68.868 0.050 0.000 1.537 72 T HN -0.050 nan 8.240 nan 0.000 0.492 76 K N 0.163 120.579 120.400 0.025 0.000 2.610 76 K HA 0.406 4.693 4.320 -0.054 0.000 0.278 76 K C -1.647 174.986 176.600 0.055 0.000 0.964 76 K CA -0.782 55.527 56.287 0.036 0.000 0.859 76 K CB 2.428 34.944 32.500 0.026 0.000 1.434 76 K HN 0.543 nan 8.250 nan 0.000 0.410 77 K N 4.541 124.990 120.400 0.083 0.000 2.316 77 K HA 0.417 4.705 4.320 -0.054 0.000 0.267 77 K C -1.181 175.531 176.600 0.186 0.000 1.025 77 K CA -0.472 55.896 56.287 0.135 0.000 0.896 77 K CB 0.530 33.118 32.500 0.146 0.000 1.124 77 K HN 0.444 nan 8.250 nan 0.000 0.451 78 I N 6.021 126.686 120.570 0.158 0.000 2.406 78 I HA 0.389 4.526 4.170 -0.054 0.000 0.290 78 I C -0.913 175.287 176.117 0.140 0.000 0.999 78 I CA -1.049 60.293 61.300 0.070 0.000 1.124 78 I CB 1.070 39.084 38.000 0.023 0.000 1.289 78 I HN 0.594 nan 8.210 nan 0.000 0.441 79 Y N 2.665 122.971 120.300 0.010 0.000 2.670 79 Y HA 0.601 5.118 4.550 -0.054 0.000 0.334 79 Y C -0.470 175.429 175.900 -0.002 0.000 1.185 79 Y CA -1.519 56.583 58.100 0.004 0.000 1.053 79 Y CB 0.952 39.413 38.460 0.001 0.000 1.298 79 Y HN 0.375 nan 8.280 nan 0.000 0.459 80 S N 0.994 116.755 115.700 0.101 0.000 2.548 80 S HA 0.781 5.218 4.470 -0.054 0.000 0.277 80 S C -0.329 174.324 174.600 0.090 0.000 1.315 80 S CA 0.312 58.525 58.200 0.021 0.000 1.050 80 S CB -0.225 63.000 63.200 0.042 0.000 0.918 80 S HN 1.180 nan 8.310 nan 0.000 0.497 81 A N 4.124 126.923 122.820 -0.035 0.000 2.485 81 A HA 0.852 5.140 4.320 -0.054 0.000 0.292 81 A C -1.039 176.496 177.584 -0.082 0.000 1.147 81 A CA -0.770 51.277 52.037 0.017 0.000 0.750 81 A CB 1.165 20.146 19.000 -0.032 0.000 1.331 81 A HN 0.715 nan 8.150 nan 0.000 0.419 82 E N -0.519 119.644 120.200 -0.063 0.000 2.263 82 E HA 0.359 4.676 4.350 -0.054 0.000 0.264 82 E C -0.194 176.338 176.600 -0.113 0.000 0.923 82 E CA -0.596 55.701 56.400 -0.172 0.000 0.802 82 E CB 0.636 30.290 29.700 -0.076 0.000 1.228 82 E HN 0.570 nan 8.360 nan 0.000 0.417 83 Y N 0.846 121.146 120.300 0.001 0.000 2.228 83 Y HA -0.269 4.248 4.550 -0.054 0.000 0.285 83 Y C 2.404 178.311 175.900 0.012 0.000 1.178 83 Y CA 1.736 59.831 58.100 -0.010 0.000 1.202 83 Y CB -0.929 37.526 38.460 -0.007 0.000 0.974 83 Y HN 0.445 nan 8.280 nan 0.000 0.527 84 S N -0.740 115.061 115.700 0.168 0.000 2.440 84 S HA -0.190 4.247 4.470 -0.054 0.000 0.238 84 S C 1.406 176.074 174.600 0.112 0.000 1.010 84 S CA 1.416 59.691 58.200 0.126 0.000 0.972 84 S CB -0.385 62.871 63.200 0.093 0.000 0.774 84 S HN 0.455 nan 8.310 nan 0.000 0.501 85 D N 1.993 122.457 120.400 0.107 0.000 2.371 85 D HA 0.153 4.760 4.640 -0.054 0.000 0.221 85 D C 1.724 178.095 176.300 0.118 0.000 0.986 85 D CA 0.902 54.976 54.000 0.123 0.000 0.899 85 D CB -0.187 40.715 40.800 0.170 0.000 0.902 85 D HN 0.635 nan 8.370 nan 0.000 0.530 86 A N 0.827 123.705 122.820 0.098 0.000 2.238 86 A HA -0.084 4.204 4.320 -0.054 0.000 0.208 86 A C 2.033 179.758 177.584 0.235 0.000 1.177 86 A CA 0.364 52.444 52.037 0.072 0.000 0.804 86 A CB -0.263 18.672 19.000 -0.108 0.000 0.823 86 A HN 0.084 nan 8.150 nan 0.000 0.482 87 K N 1.079 121.592 120.400 0.188 0.000 2.059 87 K HA -0.230 4.057 4.320 -0.054 0.000 0.212 87 K C 0.806 177.511 176.600 0.175 0.000 1.050 87 K CA 1.987 58.382 56.287 0.180 0.000 0.927 87 K CB -0.123 32.449 32.500 0.119 0.000 0.714 87 K HN 0.596 nan 8.250 nan 0.000 0.447 88 D N -0.797 119.696 120.400 0.155 0.000 2.501 88 D HA 0.130 4.737 4.640 -0.054 0.000 0.226 88 D C -0.249 176.145 176.300 0.157 0.000 1.198 88 D CA -0.263 53.812 54.000 0.125 0.000 0.830 88 D CB 0.260 41.111 40.800 0.086 0.000 1.014 88 D HN 0.241 nan 8.370 nan 0.000 0.496 89 A N 0.356 123.325 122.820 0.249 0.000 2.332 89 A HA 0.249 4.537 4.320 -0.054 0.000 0.258 89 A C 0.715 178.486 177.584 0.312 0.000 1.087 89 A CA -0.276 51.916 52.037 0.260 0.000 0.802 89 A CB 0.639 19.766 19.000 0.211 0.000 1.042 89 A HN 0.081 nan 8.150 nan 0.000 0.489 90 D N -0.829 119.711 120.400 0.234 0.000 2.388 90 D HA 0.193 4.800 4.640 -0.054 0.000 0.208 90 D C -0.544 175.900 176.300 0.241 0.000 1.035 90 D CA 0.607 54.713 54.000 0.177 0.000 0.875 90 D CB 0.591 41.455 40.800 0.107 0.000 0.984 90 D HN 0.268 nan 8.370 nan 0.000 0.508 91 L N 0.763 122.139 121.223 0.255 0.000 2.482 91 L HA 0.357 4.665 4.340 -0.054 0.000 0.263 91 L C -1.753 175.104 176.870 -0.022 0.000 0.957 91 L CA -0.711 54.232 54.840 0.171 0.000 0.836 91 L CB 2.565 44.697 42.059 0.121 0.000 1.324 91 L HN -0.362 nan 8.230 nan 0.000 0.406 92 V N 5.359 125.149 119.914 -0.207 0.000 2.376 92 V HA 0.495 4.582 4.120 -0.054 0.000 0.287 92 V C -0.659 175.338 176.094 -0.161 0.000 1.015 92 V CA -0.620 61.432 62.300 -0.412 0.000 0.834 92 V CB 1.917 33.104 31.823 -1.059 0.000 1.001 92 V HN 0.507 nan 8.190 nan 0.000 0.428 93 V N 6.942 126.791 119.914 -0.107 0.000 2.350 93 V HA 0.453 4.541 4.120 -0.054 0.000 0.276 93 V C 0.057 176.100 176.094 -0.085 0.000 1.028 93 V CA -0.290 61.940 62.300 -0.118 0.000 0.860 93 V CB 1.479 33.144 31.823 -0.264 0.000 0.990 93 V HN 0.653 nan 8.190 nan 0.000 0.453 94 I N 5.263 125.807 120.570 -0.044 0.000 2.306 94 I HA 0.255 4.392 4.170 -0.054 0.000 0.288 94 I C 1.177 177.264 176.117 -0.050 0.000 1.036 94 I CA -0.013 61.274 61.300 -0.022 0.000 1.221 94 I CB 1.630 39.635 38.000 0.008 0.000 1.385 94 I HN 0.782 nan 8.210 nan 0.000 0.472 95 T N 1.462 115.986 114.554 -0.049 0.000 3.010 95 T HA 0.276 4.594 4.350 -0.054 0.000 0.257 95 T C 0.840 175.530 174.700 -0.017 0.000 1.020 95 T CA -0.175 61.897 62.100 -0.046 0.000 0.938 95 T CB 0.355 69.189 68.868 -0.056 0.000 1.049 95 T HN 0.484 nan 8.240 nan 0.000 0.522 96 A N 0.991 123.809 122.820 -0.003 0.000 2.505 96 A HA 0.609 4.896 4.320 -0.054 0.000 0.271 96 A C 0.734 178.321 177.584 0.004 0.000 1.112 96 A CA 0.159 52.203 52.037 0.012 0.000 0.781 96 A CB -0.774 18.245 19.000 0.032 0.000 1.059 96 A HN 0.821 nan 8.150 nan 0.000 0.508 97 G N 0.618 109.421 108.800 0.005 0.000 2.706 97 G HA2 0.681 4.608 3.960 -0.054 0.000 0.297 97 G HA3 0.681 4.608 3.960 -0.054 0.000 0.297 97 G C -0.582 174.321 174.900 0.006 0.000 1.403 97 G CA 0.061 45.163 45.100 0.003 0.000 0.954 97 G HN 1.381 nan 8.290 nan 0.000 0.500 98 A N 2.279 125.102 122.820 0.004 0.000 2.320 98 A HA 0.780 5.068 4.320 -0.054 0.000 0.287 98 A C -2.247 175.340 177.584 0.004 0.000 1.181 98 A CA -1.223 50.817 52.037 0.005 0.000 0.831 98 A CB 0.351 19.351 19.000 0.001 0.000 1.102 98 A HN 0.419 nan 8.150 nan 0.000 0.513 99 P HA 0.108 nan 4.420 nan 0.000 0.271 99 P C -0.624 176.679 177.300 0.005 0.000 1.218 99 P CA -0.128 62.974 63.100 0.004 0.000 0.780 99 P CB 0.566 32.265 31.700 -0.002 0.000 0.901 100 Q N 3.126 122.932 119.800 0.010 0.000 2.361 100 Q HA 0.165 4.472 4.340 -0.054 0.000 0.250 100 Q C -0.476 175.529 176.000 0.010 0.000 1.023 100 Q CA -0.359 55.450 55.803 0.011 0.000 0.915 100 Q CB 0.361 29.109 28.738 0.017 0.000 1.238 100 Q HN 0.454 nan 8.270 nan 0.000 0.451 101 K N 3.358 123.761 120.400 0.006 0.000 2.205 101 K HA 0.466 4.753 4.320 -0.054 0.000 0.279 101 K C -2.253 174.352 176.600 0.009 0.000 1.027 101 K CA -1.829 54.461 56.287 0.005 0.000 0.932 101 K CB 0.412 32.913 32.500 0.002 0.000 1.032 101 K HN 0.358 nan 8.250 nan 0.000 0.466 102 P HA -0.059 nan 4.420 nan 0.000 0.264 102 P C 0.498 177.804 177.300 0.010 0.000 1.183 102 P CA 0.784 63.893 63.100 0.015 0.000 0.763 102 P CB 0.544 32.254 31.700 0.017 0.000 0.807 103 G N 1.687 110.493 108.800 0.010 0.000 2.184 103 G HA2 -0.139 3.789 3.960 -0.054 0.000 0.206 103 G HA3 -0.139 3.789 3.960 -0.054 0.000 0.206 103 G C -0.207 174.696 174.900 0.005 0.000 0.995 103 G CA 0.115 45.219 45.100 0.007 0.000 0.651 103 G HN 0.801 nan 8.290 nan 0.000 0.511 104 E N 0.707 120.910 120.200 0.005 0.000 2.238 104 E HA 0.668 4.985 4.350 -0.054 0.000 0.267 104 E C -0.170 176.432 176.600 0.003 0.000 0.887 104 E CA -0.623 55.779 56.400 0.003 0.000 0.769 104 E CB 1.420 31.120 29.700 0.001 0.000 1.187 104 E HN 0.002 nan 8.360 nan 0.000 0.416 105 T N 2.145 116.699 114.554 0.001 0.000 2.903 105 T HA -0.023 4.294 4.350 -0.054 0.000 0.314 105 T C 1.186 175.887 174.700 0.001 0.000 1.078 105 T CA 0.140 62.240 62.100 0.001 0.000 1.114 105 T CB 0.589 69.457 68.868 -0.000 0.000 0.987 105 T HN 0.697 nan 8.240 nan 0.000 0.548 106 R N 1.297 121.798 120.500 0.002 0.000 2.237 106 R HA -0.042 4.265 4.340 -0.054 0.000 0.219 106 R C 1.950 178.250 176.300 -0.000 0.000 1.080 106 R CA 0.870 56.972 56.100 0.003 0.000 0.995 106 R CB -0.379 29.923 30.300 0.004 0.000 0.875 106 R HN 0.471 nan 8.270 nan 0.000 0.462 107 L N 1.391 122.613 121.223 -0.002 0.000 2.093 107 L HA -0.069 4.238 4.340 -0.054 0.000 0.208 107 L C 1.269 178.131 176.870 -0.013 0.000 1.085 107 L CA 1.825 56.661 54.840 -0.005 0.000 0.755 107 L CB -0.473 41.584 42.059 -0.003 0.000 0.904 107 L HN 0.141 nan 8.230 nan 0.000 0.435 108 D N -0.521 119.873 120.400 -0.011 0.000 2.117 108 D HA -0.175 4.432 4.640 -0.054 0.000 0.198 108 D C 2.197 178.486 176.300 -0.018 0.000 0.982 108 D CA 1.380 55.371 54.000 -0.015 0.000 0.828 108 D CB -0.129 40.665 40.800 -0.010 0.000 0.967 108 D HN 0.318 nan 8.370 nan 0.000 0.464 109 L N 0.851 122.068 121.223 -0.011 0.000 2.129 109 L HA -0.167 4.140 4.340 -0.054 0.000 0.212 109 L C 2.123 178.983 176.870 -0.017 0.000 1.087 109 L CA 1.321 56.155 54.840 -0.009 0.000 0.757 109 L CB -0.216 41.843 42.059 0.000 0.000 0.896 109 L HN -0.128 nan 8.230 nan 0.000 0.434 110 V N -0.432 119.469 119.914 -0.021 0.000 2.535 110 V HA -0.145 3.943 4.120 -0.054 0.000 0.246 110 V C 2.282 178.335 176.094 -0.069 0.000 1.045 110 V CA 1.389 63.668 62.300 -0.035 0.000 1.058 110 V CB -0.848 30.960 31.823 -0.025 0.000 0.689 110 V HN 0.471 nan 8.190 nan 0.000 0.461 111 N N 1.797 120.458 118.700 -0.065 0.000 2.069 111 N HA -0.208 4.500 4.740 -0.054 0.000 0.191 111 N C 1.835 177.298 175.510 -0.079 0.000 1.031 111 N CA 2.007 55.007 53.050 -0.083 0.000 0.852 111 N CB -0.372 38.081 38.487 -0.057 0.000 1.018 111 N HN 0.696 nan 8.380 nan 0.000 0.423 112 K N 0.097 120.465 120.400 -0.053 0.000 2.228 112 K HA 0.102 4.390 4.320 -0.054 0.000 0.202 112 K C 1.284 177.856 176.600 -0.046 0.000 1.051 112 K CA 0.794 57.054 56.287 -0.044 0.000 0.960 112 K CB -0.014 32.471 32.500 -0.026 0.000 0.743 112 K HN -0.023 nan 8.250 nan 0.000 0.458 113 N N 1.255 119.927 118.700 -0.046 0.000 2.331 113 N HA -0.031 4.676 4.740 -0.054 0.000 0.180 113 N C 1.743 177.213 175.510 -0.068 0.000 1.019 113 N CA 0.657 53.681 53.050 -0.043 0.000 0.881 113 N CB -0.006 38.464 38.487 -0.029 0.000 0.972 113 N HN 0.222 nan 8.380 nan 0.000 0.435 114 L N 1.331 122.491 121.223 -0.104 0.000 2.056 114 L HA -0.121 4.186 4.340 -0.054 0.000 0.207 114 L C 2.173 178.965 176.870 -0.131 0.000 1.078 114 L CA 1.154 55.899 54.840 -0.159 0.000 0.749 114 L CB -0.117 41.773 42.059 -0.281 0.000 0.901 114 L HN 0.105 nan 8.230 nan 0.000 0.433 115 K N 0.053 120.390 120.400 -0.106 0.000 2.020 115 K HA -0.228 4.059 4.320 -0.054 0.000 0.212 115 K C 1.972 178.532 176.600 -0.067 0.000 1.050 115 K CA 1.626 57.864 56.287 -0.081 0.000 0.929 115 K CB -0.302 32.162 32.500 -0.060 0.000 0.714 115 K HN 0.280 nan 8.250 nan 0.000 0.443 116 I N 0.856 121.394 120.570 -0.054 0.000 2.099 116 I HA -0.309 3.828 4.170 -0.054 0.000 0.239 116 I C 2.423 178.507 176.117 -0.054 0.000 1.066 116 I CA 0.836 62.113 61.300 -0.038 0.000 1.324 116 I CB -0.301 37.686 38.000 -0.021 0.000 1.037 116 I HN 0.111 nan 8.210 nan 0.000 0.401 117 L N 1.240 122.423 121.223 -0.067 0.000 2.043 117 L HA -0.280 4.027 4.340 -0.054 0.000 0.212 117 L C 2.498 179.301 176.870 -0.112 0.000 1.075 117 L CA 1.968 56.756 54.840 -0.086 0.000 0.752 117 L CB -0.774 41.234 42.059 -0.085 0.000 0.891 117 L HN 0.155 nan 8.230 nan 0.000 0.432 118 K N -0.956 119.382 120.400 -0.104 0.000 2.097 118 K HA -0.167 4.121 4.320 -0.054 0.000 0.206 118 K C 2.067 178.596 176.600 -0.119 0.000 1.049 118 K CA 1.552 57.777 56.287 -0.104 0.000 0.933 118 K CB -0.181 32.268 32.500 -0.086 0.000 0.717 118 K HN 0.577 nan 8.250 nan 0.000 0.442 119 S N -0.230 115.406 115.700 -0.107 0.000 2.515 119 S HA -0.047 4.391 4.470 -0.054 0.000 0.231 119 S C 1.733 176.192 174.600 -0.235 0.000 0.987 119 S CA 0.641 58.772 58.200 -0.115 0.000 0.936 119 S CB -0.254 62.915 63.200 -0.051 0.000 0.766 119 S HN 0.329 nan 8.310 nan 0.000 0.528 120 I N 0.372 120.793 120.570 -0.248 0.000 2.900 120 I HA 0.025 4.163 4.170 -0.054 0.000 0.251 120 I C 2.285 178.166 176.117 -0.392 0.000 1.102 120 I CA 0.335 61.391 61.300 -0.407 0.000 1.457 120 I CB -0.351 37.567 38.000 -0.136 0.000 1.285 120 I HN 0.109 nan 8.210 nan 0.000 0.459 121 V N 1.387 121.163 119.914 -0.231 0.000 2.231 121 V HA -0.337 3.751 4.120 -0.054 0.000 0.248 121 V C 2.117 178.132 176.094 -0.131 0.000 1.054 121 V CA 2.207 64.396 62.300 -0.185 0.000 1.015 121 V CB -0.797 30.879 31.823 -0.246 0.000 0.638 121 V HN 0.398 nan 8.190 nan 0.000 0.444 122 D N 0.081 120.397 120.400 -0.141 0.000 2.127 122 D HA -0.146 4.462 4.640 -0.054 0.000 0.190 122 D C -0.010 176.239 176.300 -0.084 0.000 1.000 122 D CA 2.284 56.231 54.000 -0.088 0.000 0.839 122 D CB -1.934 38.815 40.800 -0.085 0.000 0.955 122 D HN 0.405 nan 8.370 nan 0.000 0.446 123 P HA -0.075 nan 4.420 nan 0.000 0.218 123 P C 1.974 179.235 177.300 -0.066 0.000 1.149 123 P CA 0.913 63.926 63.100 -0.144 0.000 0.817 123 P CB -0.004 31.525 31.700 -0.285 0.000 0.785 124 I N -0.601 119.891 120.570 -0.130 0.000 2.315 124 I HA -0.157 3.980 4.170 -0.054 0.000 0.248 124 I C 2.432 178.648 176.117 0.166 0.000 1.117 124 I CA 1.064 62.372 61.300 0.014 0.000 1.404 124 I CB -0.461 37.512 38.000 -0.044 0.000 1.071 124 I HN -0.190 nan 8.210 nan 0.000 0.419 125 V N 0.242 120.269 119.914 0.187 0.000 2.515 125 V HA -0.263 3.824 4.120 -0.054 0.000 0.250 125 V C 2.135 178.351 176.094 0.203 0.000 1.058 125 V CA 1.684 64.159 62.300 0.293 0.000 1.064 125 V CB -0.585 31.390 31.823 0.253 0.000 0.675 125 V HN 0.427 nan 8.190 nan 0.000 0.461 126 D N 0.441 120.915 120.400 0.123 0.000 2.178 126 D HA -0.126 4.482 4.640 -0.054 0.000 0.202 126 D C 2.401 178.766 176.300 0.108 0.000 0.974 126 D CA 1.659 55.715 54.000 0.094 0.000 0.841 126 D CB 0.097 40.933 40.800 0.060 0.000 0.953 126 D HN 0.582 nan 8.370 nan 0.000 0.478 127 S N -0.742 115.039 115.700 0.134 0.000 2.442 127 S HA -0.005 4.432 4.470 -0.054 0.000 0.236 127 S C 1.752 176.439 174.600 0.145 0.000 1.007 127 S CA 1.597 59.880 58.200 0.138 0.000 0.965 127 S CB 0.081 63.377 63.200 0.160 0.000 0.773 127 S HN 0.350 nan 8.310 nan 0.000 0.504 128 G N 0.103 109.008 108.800 0.175 0.000 2.179 128 G HA2 -0.228 3.700 3.960 -0.054 0.000 0.220 128 G HA3 -0.228 3.700 3.960 -0.054 0.000 0.220 128 G C -0.075 174.934 174.900 0.181 0.000 0.990 128 G CA -0.179 45.006 45.100 0.142 0.000 0.646 128 G HN 0.701 nan 8.290 nan 0.000 0.517 129 F N 2.802 122.822 119.950 0.116 0.000 2.635 129 F HA 0.315 4.809 4.527 -0.054 0.000 0.379 129 F C 1.009 176.950 175.800 0.234 0.000 1.094 129 F CA 0.678 58.749 58.000 0.119 0.000 1.300 129 F CB 0.656 39.688 39.000 0.054 0.000 1.035 129 F HN 0.281 nan 8.300 nan 0.000 0.581 130 N N 3.507 121.809 118.700 -0.664 0.000 2.390 130 N HA 0.174 4.882 4.740 -0.054 0.000 0.259 130 N C 0.262 175.384 175.510 -0.647 0.000 1.395 130 N CA 0.175 52.901 53.050 -0.539 0.000 0.852 130 N CB -0.227 38.079 38.487 -0.302 0.000 1.371 130 N HN 0.681 nan 8.380 nan 0.000 0.491 131 G N 0.919 108.917 108.800 -1.336 0.000 2.928 131 G HA2 0.553 4.481 3.960 -0.054 0.000 0.163 131 G HA3 0.553 4.481 3.960 -0.054 0.000 0.163 131 G C -0.260 174.516 174.900 -0.205 0.000 1.573 131 G CA -0.483 44.268 45.100 -0.582 0.000 1.084 131 G HN 0.148 nan 8.290 nan 0.000 0.569 132 I N -0.377 120.269 120.570 0.127 0.000 2.562 132 I HA 0.368 4.505 4.170 -0.054 0.000 0.301 132 I C -1.185 175.067 176.117 0.224 0.000 1.003 132 I CA -0.496 60.937 61.300 0.223 0.000 1.127 132 I CB 2.275 40.382 38.000 0.177 0.000 1.304 132 I HN 0.092 nan 8.210 nan 0.000 0.446 133 F N 5.402 125.491 119.950 0.231 0.000 2.408 133 F HA 0.438 4.933 4.527 -0.054 0.000 0.344 133 F C -0.258 175.572 175.800 0.050 0.000 1.112 133 F CA -0.507 57.546 58.000 0.089 0.000 1.096 133 F CB 1.472 40.458 39.000 -0.024 0.000 1.129 133 F HN 0.155 nan 8.300 nan 0.000 0.486 134 L N 5.843 127.181 121.223 0.193 0.000 2.353 134 L HA 0.573 4.880 4.340 -0.054 0.000 0.270 134 L C -1.238 175.657 176.870 0.042 0.000 1.003 134 L CA -0.555 54.340 54.840 0.091 0.000 0.862 134 L CB 1.007 43.083 42.059 0.029 0.000 1.221 134 L HN 0.286 nan 8.230 nan 0.000 0.430 135 V N 4.852 124.783 119.914 0.028 0.000 2.465 135 V HA 0.657 4.744 4.120 -0.054 0.000 0.279 135 V C 0.923 176.993 176.094 -0.040 0.000 1.045 135 V CA 0.358 62.648 62.300 -0.016 0.000 0.938 135 V CB 0.959 32.755 31.823 -0.045 0.000 0.986 135 V HN 0.906 nan 8.190 nan 0.000 0.467 136 A N 3.426 126.214 122.820 -0.053 0.000 2.498 136 A HA 0.721 5.009 4.320 -0.054 0.000 0.238 136 A C 1.091 178.655 177.584 -0.034 0.000 1.225 136 A CA 0.525 52.527 52.037 -0.060 0.000 0.978 136 A CB 0.128 19.073 19.000 -0.092 0.000 1.142 136 A HN 1.003 nan 8.150 nan 0.000 0.552 137 A N 0.629 123.435 122.820 -0.023 0.000 2.448 137 A HA 0.473 4.761 4.320 -0.054 0.000 0.239 137 A C -0.077 177.518 177.584 0.018 0.000 1.080 137 A CA 0.051 52.086 52.037 -0.004 0.000 0.779 137 A CB -0.186 18.808 19.000 -0.009 0.000 1.026 137 A HN 0.591 nan 8.150 nan 0.000 0.499 138 N N 1.050 119.770 118.700 0.034 0.000 2.361 138 N HA 0.515 5.223 4.740 -0.054 0.000 0.302 138 N C -2.880 172.654 175.510 0.041 0.000 1.074 138 N CA -1.360 51.725 53.050 0.058 0.000 0.850 138 N CB 1.660 40.195 38.487 0.080 0.000 1.228 138 N HN 0.476 nan 8.380 nan 0.000 0.491 139 P HA -0.010 nan 4.420 nan 0.000 0.276 139 P C 0.745 178.088 177.300 0.072 0.000 1.264 139 P CA -0.110 63.032 63.100 0.070 0.000 0.769 139 P CB 1.438 33.169 31.700 0.053 0.000 0.840 140 V N 3.886 123.855 119.914 0.093 0.000 2.282 140 V HA -0.256 3.832 4.120 -0.054 0.000 0.249 140 V C 1.818 177.943 176.094 0.051 0.000 1.057 140 V CA 2.245 64.577 62.300 0.054 0.000 1.032 140 V CB -0.634 31.203 31.823 0.024 0.000 0.645 140 V HN 0.487 nan 8.190 nan 0.000 0.447 141 D N -0.325 120.126 120.400 0.085 0.000 2.097 141 D HA -0.158 4.449 4.640 -0.054 0.000 0.195 141 D C 2.086 178.453 176.300 0.111 0.000 0.989 141 D CA 2.007 56.069 54.000 0.103 0.000 0.827 141 D CB -0.152 40.715 40.800 0.112 0.000 0.966 141 D HN 0.491 nan 8.370 nan 0.000 0.456 142 I N 0.927 121.556 120.570 0.099 0.000 2.179 142 I HA -0.241 3.897 4.170 -0.054 0.000 0.242 142 I C 2.442 178.649 176.117 0.149 0.000 1.088 142 I CA 0.791 62.163 61.300 0.121 0.000 1.357 142 I CB -0.152 37.898 38.000 0.082 0.000 1.051 142 I HN -0.046 nan 8.210 nan 0.000 0.409 143 L N -0.126 121.147 121.223 0.082 0.000 2.362 143 L HA -0.154 4.154 4.340 -0.054 0.000 0.219 143 L C 2.411 179.285 176.870 0.007 0.000 1.134 143 L CA 0.973 55.844 54.840 0.050 0.000 0.807 143 L CB -0.811 41.256 42.059 0.013 0.000 0.927 143 L HN 0.296 nan 8.230 nan 0.000 0.447 144 T N -1.371 113.159 114.554 -0.040 0.000 2.770 144 T HA -0.204 4.114 4.350 -0.054 0.000 0.258 144 T C 1.707 176.220 174.700 -0.311 0.000 1.039 144 T CA 1.052 63.012 62.100 -0.234 0.000 1.143 144 T CB -0.327 68.331 68.868 -0.351 0.000 0.866 144 T HN 0.288 nan 8.240 nan 0.000 0.428 145 Y N 2.347 122.490 120.300 -0.262 0.000 2.207 145 Y HA -0.098 4.420 4.550 -0.054 0.000 0.287 145 Y C 2.446 178.522 175.900 0.293 0.000 1.156 145 Y CA 0.939 59.102 58.100 0.105 0.000 1.182 145 Y CB -0.711 37.940 38.460 0.320 0.000 0.979 145 Y HN 0.181 nan 8.280 nan 0.000 0.521 146 A N -0.633 122.471 122.820 0.473 0.000 1.858 146 A HA -0.201 4.087 4.320 -0.054 0.000 0.216 146 A C 2.274 179.961 177.584 0.172 0.000 1.190 146 A CA 2.383 54.722 52.037 0.504 0.000 0.617 146 A CB -1.427 17.793 19.000 0.366 0.000 0.827 146 A HN 0.488 nan 8.150 nan 0.000 0.443 147 T N -1.448 113.097 114.554 -0.015 0.000 2.720 147 T HA -0.220 4.098 4.350 -0.054 0.000 0.268 147 T C 1.454 175.991 174.700 -0.272 0.000 1.037 147 T CA 1.703 63.662 62.100 -0.235 0.000 1.144 147 T CB -0.367 68.289 68.868 -0.355 0.000 0.864 147 T HN 0.757 nan 8.240 nan 0.000 0.444 148 W N 2.250 123.358 121.300 -0.320 0.000 2.354 148 W HA -0.112 4.516 4.660 -0.053 0.000 0.315 148 W C 2.363 178.757 176.519 -0.209 0.000 1.206 148 W CA 1.360 58.562 57.345 -0.238 0.000 1.290 148 W CB -0.328 29.035 29.460 -0.163 0.000 1.152 148 W HN 0.109 nan 8.180 nan 0.000 0.489 149 K N 0.019 120.080 120.400 -0.564 0.000 2.057 149 K HA -0.179 4.109 4.320 -0.054 0.000 0.207 149 K C 2.145 178.476 176.600 -0.449 0.000 1.049 149 K CA 1.969 57.757 56.287 -0.833 0.000 0.931 149 K CB -0.544 31.612 32.500 -0.573 0.000 0.714 149 K HN 0.295 nan 8.250 nan 0.000 0.440 150 L N 0.830 121.935 121.223 -0.198 0.000 2.093 150 L HA -0.151 4.157 4.340 -0.054 0.000 0.208 150 L C 2.565 179.332 176.870 -0.173 0.000 1.085 150 L CA 1.441 56.212 54.840 -0.115 0.000 0.755 150 L CB -0.396 41.631 42.059 -0.054 0.000 0.904 150 L HN 0.333 nan 8.230 nan 0.000 0.435 151 S N -0.957 114.593 115.700 -0.250 0.000 2.406 151 S HA 0.078 4.515 4.470 -0.054 0.000 0.224 151 S C 1.733 176.336 174.600 0.005 0.000 1.030 151 S CA 0.599 58.712 58.200 -0.146 0.000 0.958 151 S CB 0.149 63.133 63.200 -0.360 0.000 0.811 151 S HN 0.490 nan 8.310 nan 0.000 0.489 152 G N 0.308 108.996 108.800 -0.185 0.000 2.176 152 G HA2 -0.227 3.700 3.960 -0.054 0.000 0.253 152 G HA3 -0.227 3.700 3.960 -0.054 0.000 0.253 152 G C -0.054 174.836 174.900 -0.018 0.000 0.979 152 G CA 0.038 45.023 45.100 -0.191 0.000 0.641 152 G HN 0.436 nan 8.290 nan 0.000 0.530 153 F N 1.660 121.530 119.950 -0.132 0.000 2.490 153 F HA 0.458 4.953 4.527 -0.054 0.000 0.336 153 F C -1.239 174.634 175.800 0.121 0.000 1.178 153 F CA -1.621 56.409 58.000 0.051 0.000 1.301 153 F CB 0.254 39.386 39.000 0.220 0.000 1.175 153 F HN -0.114 nan 8.300 nan 0.000 0.593 154 P HA 0.067 nan 4.420 nan 0.000 0.269 154 P C 0.083 177.612 177.300 0.382 0.000 1.209 154 P CA 0.025 63.271 63.100 0.243 0.000 0.776 154 P CB 0.564 32.322 31.700 0.096 0.000 0.876 155 K N 2.109 122.670 120.400 0.268 0.000 2.173 155 K HA -0.204 4.084 4.320 -0.054 0.000 0.207 155 K C 1.431 178.102 176.600 0.120 0.000 1.046 155 K CA 1.722 57.998 56.287 -0.017 0.000 0.929 155 K CB -0.418 31.780 32.500 -0.504 0.000 0.720 155 K HN 0.575 nan 8.250 nan 0.000 0.453 156 N N 0.505 119.275 118.700 0.116 0.000 2.467 156 N HA -0.095 4.612 4.740 -0.054 0.000 0.184 156 N C 0.822 176.449 175.510 0.195 0.000 1.106 156 N CA 0.459 53.585 53.050 0.127 0.000 0.892 156 N CB 0.206 38.736 38.487 0.072 0.000 0.969 156 N HN 0.105 nan 8.380 nan 0.000 0.454 157 R N 0.668 121.335 120.500 0.278 0.000 2.427 157 R HA 0.287 4.594 4.340 -0.054 0.000 0.262 157 R C -0.342 176.230 176.300 0.453 0.000 0.943 157 R CA -0.068 56.242 56.100 0.350 0.000 1.081 157 R CB 0.677 31.229 30.300 0.420 0.000 1.166 157 R HN 0.046 nan 8.270 nan 0.000 0.534 158 V N 1.490 121.650 119.914 0.410 0.000 2.482 158 V HA 0.361 4.448 4.120 -0.054 0.000 0.295 158 V C -0.320 175.944 176.094 0.283 0.000 1.026 158 V CA -0.796 61.718 62.300 0.357 0.000 0.856 158 V CB 2.290 34.309 31.823 0.327 0.000 1.001 158 V HN -0.209 nan 8.190 nan 0.000 0.424 159 V N 2.951 122.989 119.914 0.207 0.000 2.823 159 V HA 0.903 4.990 4.120 -0.054 0.000 0.312 159 V C 0.553 176.692 176.094 0.075 0.000 1.072 159 V CA -0.475 61.926 62.300 0.169 0.000 0.937 159 V CB 2.223 34.142 31.823 0.160 0.000 1.013 159 V HN 0.883 nan 8.190 nan 0.000 0.430 160 G N 0.382 109.221 108.800 0.064 0.000 2.417 160 G HA2 0.489 4.417 3.960 -0.054 0.000 0.334 160 G HA3 0.489 4.417 3.960 -0.054 0.000 0.334 160 G C 0.780 175.690 174.900 0.016 0.000 1.150 160 G CA 0.226 45.335 45.100 0.015 0.000 0.923 160 G HN 0.932 nan 8.290 nan 0.000 0.485 161 S N 0.442 116.127 115.700 -0.026 0.000 2.507 161 S HA 0.168 4.605 4.470 -0.054 0.000 0.235 161 S C 2.014 176.569 174.600 -0.075 0.000 0.988 161 S CA 0.881 59.053 58.200 -0.047 0.000 0.944 161 S CB -0.698 62.455 63.200 -0.079 0.000 0.762 161 S HN 2.107 nan 8.310 nan 0.000 0.526 162 G N 2.154 110.911 108.800 -0.071 0.000 2.684 162 G HA2 -0.434 3.494 3.960 -0.054 0.000 0.332 162 G HA3 -0.434 3.494 3.960 -0.054 0.000 0.332 162 G C 0.762 175.576 174.900 -0.143 0.000 1.306 162 G CA 1.828 46.892 45.100 -0.059 0.000 1.002 162 G HN 1.344 nan 8.290 nan 0.000 0.545 163 T N -2.038 112.493 114.554 -0.038 0.000 3.214 163 T HA 0.509 4.826 4.350 -0.054 0.000 0.264 163 T C 2.118 176.827 174.700 0.016 0.000 1.012 163 T CA 1.126 63.231 62.100 0.009 0.000 0.901 163 T CB 0.218 69.114 68.868 0.047 0.000 1.070 163 T HN 1.456 nan 8.240 nan 0.000 0.561 164 S N 1.899 117.597 115.700 -0.004 0.000 2.359 164 S HA -0.150 4.287 4.470 -0.054 0.000 0.224 164 S C 1.843 176.466 174.600 0.037 0.000 1.035 164 S CA 1.052 59.271 58.200 0.032 0.000 1.018 164 S CB -0.823 62.394 63.200 0.027 0.000 0.876 164 S HN 0.402 nan 8.310 nan 0.000 0.448 165 L N 2.587 123.815 121.223 0.009 0.000 1.989 165 L HA -0.092 4.216 4.340 -0.054 0.000 0.211 165 L C 1.733 178.636 176.870 0.054 0.000 1.071 165 L CA 2.374 57.230 54.840 0.028 0.000 0.749 165 L CB -1.192 40.874 42.059 0.011 0.000 0.890 165 L HN 0.118 nan 8.230 nan 0.000 0.431 166 D N -0.985 119.453 120.400 0.064 0.000 2.149 166 D HA -0.161 4.446 4.640 -0.054 0.000 0.198 166 D C 2.102 178.474 176.300 0.120 0.000 0.990 166 D CA 1.756 55.801 54.000 0.075 0.000 0.839 166 D CB -0.362 40.479 40.800 0.069 0.000 0.948 166 D HN 0.415 nan 8.370 nan 0.000 0.460 167 T N 0.173 114.803 114.554 0.126 0.000 2.777 167 T HA -0.076 4.241 4.350 -0.054 0.000 0.266 167 T C 2.007 176.798 174.700 0.151 0.000 1.040 167 T CA 1.369 63.581 62.100 0.188 0.000 1.141 167 T CB -0.283 68.683 68.868 0.165 0.000 0.868 167 T HN 0.199 nan 8.240 nan 0.000 0.444 168 A N 1.703 124.579 122.820 0.093 0.000 1.902 168 A HA -0.084 4.203 4.320 -0.054 0.000 0.217 168 A C 2.275 179.893 177.584 0.056 0.000 1.181 168 A CA 1.751 53.821 52.037 0.054 0.000 0.623 168 A CB -0.474 18.553 19.000 0.044 0.000 0.818 168 A HN 0.276 nan 8.150 nan 0.000 0.443 169 R N -1.037 119.513 120.500 0.084 0.000 2.092 169 R HA -0.064 4.243 4.340 -0.054 0.000 0.231 169 R C 1.724 178.111 176.300 0.143 0.000 1.119 169 R CA 1.530 57.680 56.100 0.083 0.000 0.970 169 R CB -1.025 29.319 30.300 0.072 0.000 0.864 169 R HN 0.455 nan 8.270 nan 0.000 0.440 170 F N 1.244 121.189 119.950 -0.009 0.000 2.069 170 F HA -0.129 4.366 4.527 -0.053 0.000 0.298 170 F C 1.841 177.621 175.800 -0.032 0.000 1.113 170 F CA 1.774 59.771 58.000 -0.005 0.000 1.214 170 F CB -0.430 38.568 39.000 -0.003 0.000 0.978 170 F HN -0.032 nan 8.300 nan 0.000 0.474 171 R N -0.340 120.087 120.500 -0.123 0.000 2.073 171 R HA -0.229 4.079 4.340 -0.054 0.000 0.234 171 R C 2.231 178.418 176.300 -0.188 0.000 1.134 171 R CA 1.687 57.621 56.100 -0.277 0.000 0.952 171 R CB -0.752 29.432 30.300 -0.194 0.000 0.850 171 R HN 0.296 nan 8.270 nan 0.000 0.433 172 Q N 0.655 120.402 119.800 -0.089 0.000 2.135 172 Q HA -0.109 4.199 4.340 -0.054 0.000 0.204 172 Q C 1.866 177.829 176.000 -0.061 0.000 0.981 172 Q CA 2.005 57.767 55.803 -0.068 0.000 0.856 172 Q CB -0.050 28.671 28.738 -0.028 0.000 0.902 172 Q HN 0.158 nan 8.270 nan 0.000 0.425 173 S N -0.444 115.237 115.700 -0.031 0.000 2.387 173 S HA -0.007 4.430 4.470 -0.054 0.000 0.226 173 S C 1.809 176.386 174.600 -0.038 0.000 1.026 173 S CA 1.026 59.227 58.200 0.002 0.000 0.972 173 S CB -0.207 63.044 63.200 0.085 0.000 0.814 173 S HN 0.403 nan 8.310 nan 0.000 0.477 174 I N 1.776 122.272 120.570 -0.123 0.000 2.226 174 I HA -0.216 3.921 4.170 -0.054 0.000 0.245 174 I C 2.719 178.723 176.117 -0.188 0.000 1.100 174 I CA 1.023 62.221 61.300 -0.169 0.000 1.374 174 I CB -0.531 37.270 38.000 -0.331 0.000 1.057 174 I HN 0.258 nan 8.210 nan 0.000 0.413 175 A N 0.840 123.540 122.820 -0.199 0.000 1.873 175 A HA -0.274 4.014 4.320 -0.054 0.000 0.218 175 A C 2.183 179.689 177.584 -0.130 0.000 1.193 175 A CA 2.070 53.994 52.037 -0.189 0.000 0.629 175 A CB -0.764 18.141 19.000 -0.158 0.000 0.826 175 A HN 0.478 nan 8.150 nan 0.000 0.447 176 E N -1.018 119.132 120.200 -0.085 0.000 2.118 176 E HA -0.194 4.123 4.350 -0.054 0.000 0.195 176 E C 2.078 178.654 176.600 -0.040 0.000 0.992 176 E CA 1.352 57.721 56.400 -0.051 0.000 0.804 176 E CB -0.249 29.434 29.700 -0.028 0.000 0.741 176 E HN 0.665 nan 8.360 nan 0.000 0.458 177 M N 0.117 119.692 119.600 -0.041 0.000 2.156 177 M HA -0.111 4.336 4.480 -0.054 0.000 0.264 177 M C 2.056 178.340 176.300 -0.026 0.000 1.067 177 M CA 1.062 56.352 55.300 -0.016 0.000 1.131 177 M CB 0.324 32.926 32.600 0.004 0.000 1.368 177 M HN -0.004 nan 8.290 nan 0.000 0.416 178 V N -0.157 119.698 119.914 -0.099 0.000 3.406 178 V HA -0.044 4.044 4.120 -0.054 0.000 0.263 178 V C 0.362 176.409 176.094 -0.078 0.000 1.172 178 V CA 0.599 62.825 62.300 -0.123 0.000 1.140 178 V CB -0.820 30.720 31.823 -0.472 0.000 0.784 178 V HN 0.746 nan 8.190 nan 0.000 0.467 179 N N 0.085 118.735 118.700 -0.083 0.000 2.756 179 N HA -0.169 4.539 4.740 -0.054 0.000 0.248 179 N C -0.875 174.593 175.510 -0.069 0.000 1.062 179 N CA 0.617 53.634 53.050 -0.055 0.000 0.696 179 N CB -0.790 37.688 38.487 -0.013 0.000 0.946 179 N HN 0.242 nan 8.380 nan 0.000 0.548 180 V N 0.746 120.580 119.914 -0.134 0.000 2.709 180 V HA 0.267 4.355 4.120 -0.054 0.000 0.308 180 V C 0.158 176.168 176.094 -0.140 0.000 1.062 180 V CA -0.862 61.353 62.300 -0.140 0.000 0.901 180 V CB 1.762 33.437 31.823 -0.247 0.000 1.003 180 V HN 0.408 nan 8.190 nan 0.000 0.425 181 D N 3.446 123.787 120.400 -0.098 0.000 2.662 181 D HA 0.063 4.670 4.640 -0.054 0.000 0.233 181 D C 1.298 177.526 176.300 -0.120 0.000 1.129 181 D CA 0.929 54.877 54.000 -0.087 0.000 0.851 181 D CB 1.405 42.170 40.800 -0.057 0.000 1.152 181 D HN 0.742 nan 8.370 nan 0.000 0.507 182 A N 5.066 127.819 122.820 -0.112 0.000 1.997 182 A HA -0.281 4.006 4.320 -0.054 0.000 0.221 182 A C 2.138 179.648 177.584 -0.123 0.000 1.172 182 A CA 1.657 53.615 52.037 -0.130 0.000 0.645 182 A CB -0.351 18.592 19.000 -0.096 0.000 0.813 182 A HN 0.775 nan 8.150 nan 0.000 0.454 183 R N -0.332 120.121 120.500 -0.078 0.000 2.127 183 R HA -0.079 4.229 4.340 -0.054 0.000 0.238 183 R C 1.537 177.811 176.300 -0.044 0.000 1.134 183 R CA 1.514 57.591 56.100 -0.039 0.000 0.975 183 R CB -0.246 30.046 30.300 -0.013 0.000 0.865 183 R HN 0.471 nan 8.270 nan 0.000 0.447 184 S N -0.085 115.537 115.700 -0.129 0.000 2.577 184 S HA 0.118 4.556 4.470 -0.054 0.000 0.219 184 S C -0.001 174.234 174.600 -0.608 0.000 0.962 184 S CA -0.145 57.916 58.200 -0.233 0.000 0.921 184 S CB 0.805 63.918 63.200 -0.146 0.000 0.789 184 S HN -0.074 nan 8.310 nan 0.000 0.497 185 V N 4.525 124.139 119.914 -0.501 0.000 2.318 185 V HA 0.268 4.356 4.120 -0.054 0.000 0.271 185 V C -0.575 175.219 176.094 -0.500 0.000 1.030 185 V CA -0.670 61.304 62.300 -0.544 0.000 0.844 185 V CB 0.260 31.854 31.823 -0.382 0.000 1.015 185 V HN 0.416 nan 8.190 nan 0.000 0.460 186 H N 4.071 123.018 119.070 -0.206 0.000 2.519 186 H HA 0.834 5.357 4.556 -0.055 0.000 0.316 186 H C 0.035 175.180 175.328 -0.305 0.000 1.065 186 H CA -0.474 55.421 56.048 -0.255 0.000 1.264 186 H CB 1.752 31.423 29.762 -0.152 0.000 1.413 186 H HN 0.732 nan 8.280 nan 0.000 0.465 187 A N 3.566 126.171 122.820 -0.359 0.000 2.540 187 A HA 0.559 4.847 4.320 -0.054 0.000 0.297 187 A C -1.905 175.485 177.584 -0.322 0.000 1.056 187 A CA -0.707 51.143 52.037 -0.312 0.000 0.700 187 A CB 1.247 19.966 19.000 -0.468 0.000 1.280 187 A HN 0.576 nan 8.150 nan 0.000 0.398 188 Y N 0.868 121.201 120.300 0.054 0.000 2.446 188 Y HA 0.687 5.205 4.550 -0.054 0.000 0.345 188 Y C 0.058 175.900 175.900 -0.096 0.000 0.984 188 Y CA -0.699 57.400 58.100 -0.002 0.000 1.058 188 Y CB 2.306 40.719 38.460 -0.077 0.000 1.220 188 Y HN 0.550 nan 8.280 nan 0.000 0.455 189 I N 4.349 124.952 120.570 0.054 0.000 2.389 189 I HA 0.429 4.567 4.170 -0.054 0.000 0.288 189 I C -0.620 175.337 176.117 -0.267 0.000 0.999 189 I CA -0.257 60.931 61.300 -0.187 0.000 1.129 189 I CB 1.174 39.124 38.000 -0.082 0.000 1.288 189 I HN 0.594 nan 8.210 nan 0.000 0.444 190 M N 3.574 122.784 119.600 -0.650 0.000 2.775 190 M HA 0.800 5.248 4.480 -0.054 0.000 0.296 190 M C 0.413 176.289 176.300 -0.708 0.000 1.248 190 M CA -0.470 54.434 55.300 -0.660 0.000 0.800 190 M CB 2.192 34.339 32.600 -0.756 0.000 1.765 190 M HN 0.741 nan 8.290 nan 0.000 0.472 191 G N 0.645 109.231 108.800 -0.357 0.000 2.472 191 G HA2 -0.151 3.776 3.960 -0.054 0.000 0.205 191 G HA3 -0.151 3.776 3.960 -0.054 0.000 0.205 191 G C -1.093 173.797 174.900 -0.017 0.000 1.270 191 G CA -0.592 44.470 45.100 -0.064 0.000 0.974 191 G HN 0.859 nan 8.290 nan 0.000 0.542 192 E N 0.330 120.553 120.200 0.039 0.000 2.223 192 E HA 0.373 4.691 4.350 -0.054 0.000 0.282 192 E C 0.325 176.962 176.600 0.061 0.000 1.046 192 E CA -0.457 55.973 56.400 0.050 0.000 0.857 192 E CB 0.261 29.984 29.700 0.038 0.000 1.055 192 E HN 0.682 nan 8.360 nan 0.000 0.409 193 H N 3.902 122.971 119.070 -0.000 0.000 3.070 193 H HA 0.275 4.798 4.556 -0.055 0.000 0.313 193 H C 0.250 175.582 175.328 0.008 0.000 0.997 193 H CA 1.778 57.825 56.048 -0.002 0.000 1.438 193 H CB 0.241 30.004 29.762 0.002 0.000 1.455 193 H HN 0.736 nan 8.280 nan 0.000 0.575 194 G N 3.877 112.379 108.800 -0.497 0.000 2.278 194 G HA2 -0.172 3.756 3.960 -0.054 0.000 0.265 194 G HA3 -0.172 3.756 3.960 -0.054 0.000 0.265 194 G C 0.182 174.974 174.900 -0.179 0.000 1.329 194 G CA -0.068 44.804 45.100 -0.380 0.000 1.017 194 G HN 0.524 nan 8.290 nan 0.000 0.472 195 D N 0.451 120.783 120.400 -0.113 0.000 2.221 195 D HA -0.106 4.502 4.640 -0.054 0.000 0.204 195 D C 2.246 178.546 176.300 -0.001 0.000 0.982 195 D CA 2.148 56.110 54.000 -0.063 0.000 0.857 195 D CB -0.214 40.552 40.800 -0.055 0.000 0.934 195 D HN 0.736 nan 8.370 nan 0.000 0.475 196 T N -1.407 113.157 114.554 0.016 0.000 3.176 196 T HA 0.116 4.434 4.350 -0.054 0.000 0.263 196 T C 0.499 175.290 174.700 0.153 0.000 1.021 196 T CA -0.670 61.474 62.100 0.073 0.000 0.905 196 T CB -0.112 68.782 68.868 0.044 0.000 1.057 196 T HN 0.226 nan 8.240 nan 0.000 0.558 197 E N 1.552 121.834 120.200 0.136 0.000 2.374 197 E HA 0.497 4.814 4.350 -0.054 0.000 0.260 197 E C -0.592 176.180 176.600 0.288 0.000 1.101 197 E CA -1.026 55.461 56.400 0.144 0.000 0.907 197 E CB 0.472 30.203 29.700 0.050 0.000 1.014 197 E HN 0.502 nan 8.360 nan 0.000 0.427 198 F N -1.888 118.045 119.950 -0.028 0.000 2.613 198 F HA 0.612 5.106 4.527 -0.055 0.000 0.310 198 F C -2.990 172.550 175.800 -0.433 0.000 1.085 198 F CA -3.384 54.468 58.000 -0.247 0.000 0.945 198 F CB 1.494 40.371 39.000 -0.206 0.000 1.298 198 F HN 0.205 nan 8.300 nan 0.000 0.455 199 P HA 0.249 nan 4.420 nan 0.000 0.296 199 P C -0.705 176.366 177.300 -0.381 0.000 1.306 199 P CA -0.414 62.193 63.100 -0.822 0.000 0.818 199 P CB 2.219 32.962 31.700 -1.596 0.000 0.969 200 V N 4.719 124.529 119.914 -0.173 0.000 2.008 200 V HA 0.041 4.128 4.120 -0.054 0.000 0.262 200 V C 1.316 177.495 176.094 0.141 0.000 1.580 200 V CA -0.100 62.254 62.300 0.088 0.000 1.515 200 V CB -1.578 30.335 31.823 0.150 0.000 1.474 200 V HN 0.645 nan 8.190 nan 0.000 0.504 201 W N 1.769 123.169 121.300 0.167 0.000 2.305 201 W HA -0.291 4.337 4.660 -0.054 0.000 0.308 201 W C 2.743 179.351 176.519 0.148 0.000 1.226 201 W CA 1.602 59.039 57.345 0.154 0.000 1.253 201 W CB -0.372 29.156 29.460 0.113 0.000 1.146 201 W HN 0.639 nan 8.180 nan 0.000 0.507 202 S N -1.559 114.372 115.700 0.386 0.000 2.383 202 S HA -0.310 4.128 4.470 -0.054 0.000 0.229 202 S C 1.689 176.437 174.600 0.247 0.000 1.030 202 S CA 1.667 60.031 58.200 0.274 0.000 1.002 202 S CB -0.846 62.489 63.200 0.226 0.000 0.829 202 S HN 0.413 nan 8.310 nan 0.000 0.467 203 H N 1.890 121.074 119.070 0.191 0.000 2.497 203 H HA 0.485 5.010 4.556 -0.052 0.000 0.282 203 H C 1.114 176.531 175.328 0.149 0.000 1.003 203 H CA 0.593 56.741 56.048 0.167 0.000 1.307 203 H CB -0.417 29.453 29.762 0.180 0.000 1.437 203 H HN 0.533 nan 8.280 nan 0.000 0.544 204 A N 1.679 124.663 122.820 0.273 0.000 2.531 204 A HA 0.214 4.501 4.320 -0.054 0.000 0.236 204 A C 0.108 177.764 177.584 0.120 0.000 1.062 204 A CA 0.461 52.589 52.037 0.151 0.000 0.760 204 A CB -0.186 18.856 19.000 0.071 0.000 0.995 204 A HN 0.807 nan 8.150 nan 0.000 0.501 205 N N -0.783 117.947 118.700 0.050 0.000 2.823 205 N HA 0.573 5.281 4.740 -0.054 0.000 0.251 205 N C -1.478 173.959 175.510 -0.121 0.000 1.392 205 N CA -0.794 52.276 53.050 0.033 0.000 0.864 205 N CB 1.016 39.562 38.487 0.098 0.000 1.481 205 N HN 0.353 nan 8.380 nan 0.000 0.508 206 I N 0.619 121.119 120.570 -0.116 0.000 2.405 206 I HA 0.491 4.628 4.170 -0.054 0.000 0.280 206 I C 0.916 176.974 176.117 -0.099 0.000 1.027 206 I CA -0.553 60.571 61.300 -0.294 0.000 1.161 206 I CB 1.128 38.730 38.000 -0.664 0.000 1.300 206 I HN 1.046 nan 8.210 nan 0.000 0.463 207 G N 4.219 112.923 108.800 -0.161 0.000 2.168 207 G HA2 -0.200 3.728 3.960 -0.054 0.000 0.257 207 G HA3 -0.200 3.728 3.960 -0.054 0.000 0.257 207 G C 0.943 175.922 174.900 0.133 0.000 0.997 207 G CA 0.502 45.617 45.100 0.027 0.000 0.708 207 G HN 1.352 nan 8.290 nan 0.000 0.520 208 G N -3.217 105.676 108.800 0.156 0.000 2.231 208 G HA2 0.048 3.975 3.960 -0.054 0.000 0.206 208 G HA3 0.048 3.975 3.960 -0.054 0.000 0.206 208 G C 0.230 175.208 174.900 0.131 0.000 0.996 208 G CA 0.240 45.430 45.100 0.149 0.000 0.645 208 G HN 1.541 nan 8.290 nan 0.000 0.498 209 V N 2.526 122.542 119.914 0.170 0.000 2.370 209 V HA 0.559 4.647 4.120 -0.054 0.000 0.279 209 V C 1.116 177.340 176.094 0.217 0.000 1.029 209 V CA -0.081 62.344 62.300 0.208 0.000 0.870 209 V CB 1.264 33.275 31.823 0.314 0.000 0.984 209 V HN 0.289 nan 8.190 nan 0.000 0.451 210 T N 5.790 120.442 114.554 0.162 0.000 2.939 210 T HA 0.028 4.345 4.350 -0.054 0.000 0.319 210 T C 1.597 176.431 174.700 0.223 0.000 1.082 210 T CA -0.071 62.122 62.100 0.154 0.000 1.133 210 T CB 0.205 69.140 68.868 0.112 0.000 1.019 210 T HN 0.408 nan 8.240 nan 0.000 0.548 211 I N 2.135 122.830 120.570 0.210 0.000 2.286 211 I HA -0.168 3.970 4.170 -0.054 0.000 0.248 211 I C 2.641 178.895 176.117 0.228 0.000 1.115 211 I CA 1.452 62.896 61.300 0.239 0.000 1.392 211 I CB -1.947 36.226 38.000 0.288 0.000 1.065 211 I HN 0.753 nan 8.210 nan 0.000 0.418 212 A N 0.722 123.643 122.820 0.167 0.000 1.851 212 A HA -0.200 4.087 4.320 -0.054 0.000 0.216 212 A C 2.222 179.872 177.584 0.110 0.000 1.195 212 A CA 1.543 53.644 52.037 0.107 0.000 0.622 212 A CB -0.595 18.454 19.000 0.082 0.000 0.831 212 A HN 0.327 nan 8.150 nan 0.000 0.444 213 E N -1.035 119.236 120.200 0.118 0.000 2.130 213 E HA -0.206 4.111 4.350 -0.054 0.000 0.196 213 E C 1.815 178.463 176.600 0.079 0.000 0.998 213 E CA 0.873 57.319 56.400 0.078 0.000 0.806 213 E CB -0.374 29.375 29.700 0.081 0.000 0.738 213 E HN 0.856 nan 8.360 nan 0.000 0.459 214 W N 1.085 122.415 121.300 0.051 0.000 2.381 214 W HA -0.136 4.510 4.660 -0.023 0.000 0.301 214 W C 1.849 178.428 176.519 0.101 0.000 1.205 214 W CA 1.057 58.477 57.345 0.125 0.000 1.285 214 W CB -0.093 29.448 29.460 0.135 0.000 1.133 214 W HN -0.131 nan 8.180 nan 0.000 0.521 215 V N 1.087 121.162 119.914 0.268 0.000 2.515 215 V HA -0.270 3.818 4.120 -0.054 0.000 0.250 215 V C 2.328 178.430 176.094 0.014 0.000 1.058 215 V CA 1.813 64.206 62.300 0.154 0.000 1.064 215 V CB -0.747 31.136 31.823 0.100 0.000 0.675 215 V HN 0.063 nan 8.190 nan 0.000 0.461 216 K N 0.200 120.578 120.400 -0.036 0.000 2.057 216 K HA -0.073 4.215 4.320 -0.054 0.000 0.206 216 K C 2.224 178.702 176.600 -0.203 0.000 1.050 216 K CA 1.483 57.714 56.287 -0.094 0.000 0.935 216 K CB -0.288 32.165 32.500 -0.079 0.000 0.715 216 K HN 0.474 nan 8.250 nan 0.000 0.439 217 A N 0.590 123.181 122.820 -0.382 0.000 2.021 217 A HA -0.051 4.236 4.320 -0.054 0.000 0.216 217 A C 0.367 177.411 177.584 -0.900 0.000 1.163 217 A CA 0.763 52.384 52.037 -0.694 0.000 0.676 217 A CB -0.024 18.384 19.000 -0.986 0.000 0.818 217 A HN 0.248 nan 8.150 nan 0.000 0.453 218 H N -1.312 117.632 119.070 -0.211 0.000 2.423 218 H HA 0.246 4.782 4.556 -0.033 0.000 0.237 218 H C -2.348 172.974 175.328 -0.010 0.000 1.391 218 H CA -1.876 54.100 56.048 -0.121 0.000 1.453 218 H CB 0.446 30.114 29.762 -0.156 0.000 1.484 218 H HN 0.206 nan 8.280 nan 0.000 0.505 219 P HA -0.157 nan 4.420 nan 0.000 0.221 219 P C 1.057 178.393 177.300 0.060 0.000 1.145 219 P CA 1.145 64.265 63.100 0.032 0.000 0.795 219 P CB 0.485 32.184 31.700 -0.002 0.000 0.775 220 E N -0.599 119.651 120.200 0.084 0.000 2.204 220 E HA -0.095 4.222 4.350 -0.054 0.000 0.195 220 E C 0.668 177.322 176.600 0.090 0.000 0.990 220 E CA 0.646 57.093 56.400 0.077 0.000 0.821 220 E CB -0.692 29.057 29.700 0.081 0.000 0.750 220 E HN 0.219 nan 8.360 nan 0.000 0.477 221 I N 2.953 123.604 120.570 0.135 0.000 2.372 221 I HA 0.018 4.155 4.170 -0.054 0.000 0.298 221 I C 0.057 176.228 176.117 0.089 0.000 1.137 221 I CA -0.230 61.155 61.300 0.140 0.000 1.314 221 I CB -0.550 37.599 38.000 0.249 0.000 1.444 221 I HN -0.064 nan 8.210 nan 0.000 0.541 222 K N 6.203 126.636 120.400 0.056 0.000 2.249 222 K HA 0.203 4.491 4.320 -0.054 0.000 0.280 222 K C 1.029 177.629 176.600 0.000 0.000 1.033 222 K CA -0.320 55.982 56.287 0.026 0.000 0.946 222 K CB 1.354 33.868 32.500 0.023 0.000 1.005 222 K HN 0.431 nan 8.250 nan 0.000 0.469 223 E N 1.385 121.564 120.200 -0.035 0.000 2.150 223 E HA -0.191 4.126 4.350 -0.054 0.000 0.193 223 E C 1.018 177.566 176.600 -0.086 0.000 0.985 223 E CA 1.314 57.652 56.400 -0.102 0.000 0.814 223 E CB 0.193 29.820 29.700 -0.122 0.000 0.752 223 E HN 0.592 nan 8.360 nan 0.000 0.466 224 D N 1.495 121.874 120.400 -0.034 0.000 2.117 224 D HA -0.183 4.424 4.640 -0.054 0.000 0.198 224 D C 1.581 177.898 176.300 0.029 0.000 0.982 224 D CA 0.925 54.922 54.000 -0.005 0.000 0.828 224 D CB -0.287 40.516 40.800 0.005 0.000 0.967 224 D HN 0.095 nan 8.370 nan 0.000 0.464 225 K N 0.375 120.796 120.400 0.035 0.000 2.057 225 K HA -0.017 4.271 4.320 -0.054 0.000 0.207 225 K C 2.547 179.212 176.600 0.109 0.000 1.049 225 K CA 0.602 56.928 56.287 0.065 0.000 0.931 225 K CB -0.101 32.433 32.500 0.058 0.000 0.714 225 K HN 0.167 nan 8.250 nan 0.000 0.440 226 L N 0.518 121.792 121.223 0.085 0.000 2.017 226 L HA -0.196 4.111 4.340 -0.054 0.000 0.208 226 L C 2.355 179.421 176.870 0.326 0.000 1.073 226 L CA 1.042 55.985 54.840 0.171 0.000 0.745 226 L CB -0.508 41.517 42.059 -0.056 0.000 0.894 226 L HN -0.008 nan 8.230 nan 0.000 0.432 227 V N -0.055 119.950 119.914 0.152 0.000 2.515 227 V HA -0.260 3.827 4.120 -0.054 0.000 0.250 227 V C 2.540 178.826 176.094 0.320 0.000 1.058 227 V CA 1.584 64.058 62.300 0.291 0.000 1.064 227 V CB -0.515 31.365 31.823 0.095 0.000 0.675 227 V HN 0.435 nan 8.190 nan 0.000 0.461 228 K N -0.156 120.364 120.400 0.201 0.000 2.097 228 K HA -0.166 4.122 4.320 -0.054 0.000 0.205 228 K C 2.234 178.933 176.600 0.165 0.000 1.050 228 K CA 1.409 57.787 56.287 0.151 0.000 0.938 228 K CB -0.181 32.377 32.500 0.098 0.000 0.718 228 K HN 0.334 nan 8.250 nan 0.000 0.442 229 M N 0.808 120.541 119.600 0.222 0.000 2.117 229 M HA -0.176 4.272 4.480 -0.054 0.000 0.262 229 M C 1.849 178.293 176.300 0.240 0.000 1.065 229 M CA 1.531 56.968 55.300 0.229 0.000 1.114 229 M CB -0.623 32.148 32.600 0.285 0.000 1.361 229 M HN 0.189 nan 8.290 nan 0.000 0.408 230 F N 1.546 121.646 119.950 0.250 0.000 2.171 230 F HA -0.167 4.327 4.527 -0.054 0.000 0.300 230 F C 1.868 177.667 175.800 -0.003 0.000 1.090 230 F CA 1.976 60.000 58.000 0.040 0.000 1.293 230 F CB -0.425 38.603 39.000 0.046 0.000 1.013 230 F HN 0.304 nan 8.300 nan 0.000 0.486 231 E N -0.038 120.081 120.200 -0.134 0.000 2.072 231 E HA -0.203 4.115 4.350 -0.054 0.000 0.191 231 E C 1.796 178.266 176.600 -0.217 0.000 0.985 231 E CA 1.354 57.619 56.400 -0.225 0.000 0.801 231 E CB -0.245 29.464 29.700 0.015 0.000 0.750 231 E HN 0.404 nan 8.360 nan 0.000 0.452 232 D N 0.232 120.576 120.400 -0.094 0.000 2.144 232 D HA -0.119 4.489 4.640 -0.054 0.000 0.199 232 D C 1.993 178.234 176.300 -0.099 0.000 0.984 232 D CA 0.611 54.577 54.000 -0.057 0.000 0.834 232 D CB -0.173 40.631 40.800 0.007 0.000 0.955 232 D HN 0.002 nan 8.370 nan 0.000 0.465 233 V N 0.821 120.639 119.914 -0.159 0.000 2.229 233 V HA -0.211 3.876 4.120 -0.054 0.000 0.243 233 V C 2.589 178.537 176.094 -0.243 0.000 1.042 233 V CA 1.646 63.848 62.300 -0.163 0.000 1.000 233 V CB -0.448 31.276 31.823 -0.165 0.000 0.637 233 V HN 0.142 nan 8.190 nan 0.000 0.446 234 R N 0.083 120.284 120.500 -0.498 0.000 2.117 234 R HA -0.215 4.092 4.340 -0.054 0.000 0.243 234 R C 1.614 177.775 176.300 -0.232 0.000 1.143 234 R CA 2.157 57.992 56.100 -0.442 0.000 0.968 234 R CB -0.336 29.519 30.300 -0.742 0.000 0.863 234 R HN 0.554 nan 8.270 nan 0.000 0.444 235 D N -0.325 119.963 120.400 -0.187 0.000 2.350 235 D HA 0.061 4.669 4.640 -0.054 0.000 0.213 235 D C 1.467 177.779 176.300 0.020 0.000 1.031 235 D CA 0.669 54.626 54.000 -0.071 0.000 0.861 235 D CB 0.315 41.071 40.800 -0.074 0.000 0.926 235 D HN 0.314 nan 8.370 nan 0.000 0.520 236 A N 1.472 124.281 122.820 -0.018 0.000 1.917 236 A HA -0.173 4.114 4.320 -0.054 0.000 0.219 236 A C 2.349 179.952 177.584 0.033 0.000 1.182 236 A CA 2.115 54.159 52.037 0.011 0.000 0.633 236 A CB -0.607 18.389 19.000 -0.006 0.000 0.819 236 A HN 0.254 nan 8.150 nan 0.000 0.448 237 A N -1.588 121.255 122.820 0.038 0.000 1.940 237 A HA -0.127 4.161 4.320 -0.054 0.000 0.219 237 A C 2.119 179.736 177.584 0.056 0.000 1.176 237 A CA 1.752 53.816 52.037 0.046 0.000 0.631 237 A CB -0.806 18.231 19.000 0.062 0.000 0.814 237 A HN 0.780 nan 8.150 nan 0.000 0.446 238 Y N 0.536 120.817 120.300 -0.031 0.000 2.070 238 Y HA -0.222 4.296 4.550 -0.054 0.000 0.280 238 Y C 2.316 178.206 175.900 -0.017 0.000 1.148 238 Y CA 2.447 60.532 58.100 -0.025 0.000 1.125 238 Y CB -0.402 38.038 38.460 -0.035 0.000 0.975 238 Y HN 0.341 nan 8.280 nan 0.000 0.492 239 E N 0.416 120.640 120.200 0.039 0.000 2.160 239 E HA -0.188 4.130 4.350 -0.054 0.000 0.195 239 E C 2.126 178.671 176.600 -0.093 0.000 0.991 239 E CA 1.687 58.063 56.400 -0.040 0.000 0.810 239 E CB -0.427 29.305 29.700 0.054 0.000 0.742 239 E HN 0.658 nan 8.360 nan 0.000 0.466 240 I N -0.161 120.369 120.570 -0.066 0.000 2.252 240 I HA -0.237 3.900 4.170 -0.054 0.000 0.245 240 I C 2.017 178.085 176.117 -0.082 0.000 1.102 240 I CA 0.896 62.158 61.300 -0.063 0.000 1.385 240 I CB -0.227 37.743 38.000 -0.051 0.000 1.064 240 I HN 0.121 nan 8.210 nan 0.000 0.414 241 I N 0.772 121.274 120.570 -0.115 0.000 2.353 241 I HA -0.268 3.869 4.170 -0.054 0.000 0.248 241 I C 2.633 178.656 176.117 -0.157 0.000 1.119 241 I CA 1.194 62.425 61.300 -0.116 0.000 1.417 241 I CB -0.361 37.565 38.000 -0.124 0.000 1.078 241 I HN 0.194 nan 8.210 nan 0.000 0.421 242 K N 1.481 121.724 120.400 -0.261 0.000 2.148 242 K HA -0.138 4.149 4.320 -0.054 0.000 0.204 242 K C 2.040 178.565 176.600 -0.124 0.000 1.050 242 K CA 1.348 57.491 56.287 -0.240 0.000 0.942 242 K CB 0.078 32.364 32.500 -0.357 0.000 0.724 242 K HN 0.301 nan 8.250 nan 0.000 0.446 243 L N -0.122 121.043 121.223 -0.097 0.000 2.202 243 L HA 0.046 4.354 4.340 -0.054 0.000 0.205 243 L C 2.460 179.311 176.870 -0.032 0.000 1.083 243 L CA 0.786 55.595 54.840 -0.052 0.000 0.790 243 L CB 0.026 42.061 42.059 -0.039 0.000 0.942 243 L HN 0.081 nan 8.230 nan 0.000 0.452 244 K N -1.112 119.270 120.400 -0.029 0.000 2.412 244 K HA 0.164 4.451 4.320 -0.054 0.000 0.202 244 K C 1.170 177.782 176.600 0.019 0.000 1.102 244 K CA 0.707 56.996 56.287 0.003 0.000 1.027 244 K CB 0.933 33.439 32.500 0.011 0.000 0.931 244 K HN 0.197 nan 8.250 nan 0.000 0.557 245 G N 0.373 109.168 108.800 -0.008 0.000 2.284 245 G HA2 -0.213 3.715 3.960 -0.054 0.000 0.230 245 G HA3 -0.213 3.715 3.960 -0.054 0.000 0.230 245 G C 0.049 174.960 174.900 0.018 0.000 1.021 245 G CA 0.061 45.159 45.100 -0.004 0.000 0.619 245 G HN 0.668 nan 8.290 nan 0.000 0.510 246 A N -1.391 121.474 122.820 0.074 0.000 2.601 246 A HA 0.848 5.136 4.320 -0.054 0.000 0.291 246 A C -0.515 177.176 177.584 0.180 0.000 1.075 246 A CA 0.649 52.764 52.037 0.128 0.000 0.671 246 A CB 0.885 19.969 19.000 0.140 0.000 1.277 246 A HN 1.272 nan 8.150 nan 0.000 0.417 247 T N 0.871 115.532 114.554 0.179 0.000 2.824 247 T HA 0.656 4.973 4.350 -0.054 0.000 0.282 247 T C -0.128 174.686 174.700 0.190 0.000 0.993 247 T CA 0.146 62.269 62.100 0.039 0.000 0.967 247 T CB 0.687 69.562 68.868 0.011 0.000 0.960 247 T HN 1.201 nan 8.240 nan 0.000 0.441 248 F N -1.679 118.187 119.950 -0.139 0.000 2.706 248 F HA 0.316 4.811 4.527 -0.054 0.000 0.370 248 F C 1.228 176.976 175.800 -0.085 0.000 0.828 248 F CA -0.679 57.230 58.000 -0.151 0.000 1.028 248 F CB -0.447 38.409 39.000 -0.241 0.000 0.981 248 F HN 0.401 nan 8.300 nan 0.000 0.617 249 Y N 2.533 122.703 120.300 -0.216 0.000 2.181 249 Y HA 0.136 4.653 4.550 -0.054 0.000 0.288 249 Y C 2.666 178.559 175.900 -0.012 0.000 1.146 249 Y CA 1.426 59.485 58.100 -0.069 0.000 1.164 249 Y CB -1.189 37.171 38.460 -0.168 0.000 0.982 249 Y HN 0.250 nan 8.280 nan 0.000 0.515 250 G N -0.275 108.589 108.800 0.107 0.000 2.414 250 G HA2 -0.246 3.681 3.960 -0.054 0.000 0.215 250 G HA3 -0.246 3.681 3.960 -0.054 0.000 0.215 250 G C 1.709 176.657 174.900 0.079 0.000 1.188 250 G CA 1.044 46.190 45.100 0.077 0.000 0.783 250 G HN 0.336 nan 8.290 nan 0.000 0.537 251 I N 1.844 122.457 120.570 0.071 0.000 2.252 251 I HA 0.027 4.164 4.170 -0.054 0.000 0.245 251 I C 2.975 179.153 176.117 0.101 0.000 1.102 251 I CA 1.154 62.490 61.300 0.060 0.000 1.385 251 I CB -0.562 37.461 38.000 0.039 0.000 1.064 251 I HN 0.192 nan 8.210 nan 0.000 0.414 252 A N -0.731 122.184 122.820 0.158 0.000 1.908 252 A HA -0.246 4.042 4.320 -0.054 0.000 0.218 252 A C 2.333 180.067 177.584 0.250 0.000 1.181 252 A CA 2.623 54.808 52.037 0.245 0.000 0.627 252 A CB -1.440 17.738 19.000 0.296 0.000 0.818 252 A HN 0.491 nan 8.150 nan 0.000 0.445 253 T N 0.030 114.691 114.554 0.178 0.000 2.857 253 T HA 0.106 4.424 4.350 -0.054 0.000 0.266 253 T C 2.193 176.960 174.700 0.112 0.000 1.048 253 T CA 1.273 63.450 62.100 0.127 0.000 1.139 253 T CB -0.360 68.561 68.868 0.088 0.000 0.874 253 T HN 0.593 nan 8.240 nan 0.000 0.455 254 A N 1.548 124.427 122.820 0.099 0.000 1.873 254 A HA 0.020 4.308 4.320 -0.054 0.000 0.215 254 A C 2.165 179.805 177.584 0.093 0.000 1.186 254 A CA 1.053 53.135 52.037 0.074 0.000 0.616 254 A CB -0.799 18.227 19.000 0.044 0.000 0.823 254 A HN 0.314 nan 8.150 nan 0.000 0.442 255 L N -0.241 121.051 121.223 0.114 0.000 2.042 255 L HA -0.172 4.135 4.340 -0.054 0.000 0.210 255 L C 2.954 179.991 176.870 0.279 0.000 1.076 255 L CA 1.971 56.879 54.840 0.113 0.000 0.749 255 L CB -1.201 40.854 42.059 -0.006 0.000 0.893 255 L HN 0.422 nan 8.230 nan 0.000 0.432 256 A N -1.218 121.822 122.820 0.368 0.000 1.969 256 A HA -0.196 4.091 4.320 -0.054 0.000 0.218 256 A C 2.491 180.164 177.584 0.149 0.000 1.169 256 A CA 1.298 53.501 52.037 0.277 0.000 0.635 256 A CB -0.452 18.600 19.000 0.087 0.000 0.810 256 A HN 0.291 nan 8.150 nan 0.000 0.445 257 R N 0.278 120.846 120.500 0.115 0.000 2.066 257 R HA -0.054 4.253 4.340 -0.054 0.000 0.232 257 R C 1.886 178.236 176.300 0.083 0.000 1.131 257 R CA 1.761 57.908 56.100 0.078 0.000 0.955 257 R CB -0.634 29.703 30.300 0.062 0.000 0.851 257 R HN 0.592 nan 8.270 nan 0.000 0.432 258 I N 0.627 121.253 120.570 0.092 0.000 2.179 258 I HA -0.257 3.881 4.170 -0.054 0.000 0.242 258 I C 2.280 178.455 176.117 0.098 0.000 1.088 258 I CA 1.403 62.753 61.300 0.084 0.000 1.357 258 I CB -0.320 37.721 38.000 0.070 0.000 1.051 258 I HN 0.092 nan 8.210 nan 0.000 0.409 259 S N 0.461 116.243 115.700 0.136 0.000 2.383 259 S HA -0.254 4.183 4.470 -0.054 0.000 0.229 259 S C 2.002 176.668 174.600 0.110 0.000 1.030 259 S CA 1.475 59.767 58.200 0.154 0.000 1.002 259 S CB -0.294 63.068 63.200 0.268 0.000 0.829 259 S HN 0.385 nan 8.310 nan 0.000 0.467 260 K N 1.315 121.770 120.400 0.091 0.000 2.057 260 K HA -0.008 4.279 4.320 -0.054 0.000 0.206 260 K C 2.284 178.919 176.600 0.058 0.000 1.050 260 K CA 1.059 57.384 56.287 0.062 0.000 0.935 260 K CB -0.333 32.196 32.500 0.047 0.000 0.715 260 K HN 0.307 nan 8.250 nan 0.000 0.439 261 A N 1.336 124.193 122.820 0.062 0.000 1.933 261 A HA -0.135 4.153 4.320 -0.054 0.000 0.218 261 A C 2.040 179.659 177.584 0.059 0.000 1.175 261 A CA 1.360 53.431 52.037 0.056 0.000 0.628 261 A CB -0.452 18.584 19.000 0.059 0.000 0.814 261 A HN 0.319 nan 8.150 nan 0.000 0.444 262 I N -0.658 119.954 120.570 0.069 0.000 2.162 262 I HA -0.197 3.941 4.170 -0.054 0.000 0.238 262 I C 2.366 178.522 176.117 0.065 0.000 1.076 262 I CA 1.019 62.362 61.300 0.072 0.000 1.353 262 I CB -0.407 37.645 38.000 0.087 0.000 1.063 262 I HN 0.253 nan 8.210 nan 0.000 0.408 263 L N 0.702 121.966 121.223 0.069 0.000 2.079 263 L HA -0.212 4.096 4.340 -0.054 0.000 0.210 263 L C 1.427 178.325 176.870 0.047 0.000 1.081 263 L CA 1.232 56.109 54.840 0.061 0.000 0.752 263 L CB -0.621 41.477 42.059 0.064 0.000 0.896 263 L HN 0.346 nan 8.230 nan 0.000 0.433 264 N N -0.221 118.505 118.700 0.044 0.000 2.313 264 N HA -0.030 4.678 4.740 -0.054 0.000 0.207 264 N C -0.137 175.393 175.510 0.033 0.000 1.141 264 N CA 0.215 53.286 53.050 0.035 0.000 0.830 264 N CB -0.233 38.273 38.487 0.031 0.000 1.008 264 N HN 0.132 nan 8.380 nan 0.000 0.481 265 D N 1.160 121.582 120.400 0.037 0.000 2.704 265 D HA -0.193 4.415 4.640 -0.054 0.000 0.232 265 D C 0.579 176.898 176.300 0.031 0.000 1.183 265 D CA 0.652 54.672 54.000 0.034 0.000 0.647 265 D CB -0.568 40.249 40.800 0.028 0.000 1.013 265 D HN 0.439 nan 8.370 nan 0.000 0.415 266 E N 0.506 120.726 120.200 0.034 0.000 2.158 266 E HA -0.058 4.259 4.350 -0.054 0.000 0.191 266 E C 0.671 177.289 176.600 0.030 0.000 0.982 266 E CA 0.405 56.824 56.400 0.031 0.000 0.823 266 E CB 0.023 29.743 29.700 0.034 0.000 0.766 266 E HN 0.416 nan 8.360 nan 0.000 0.468 267 N N 0.265 118.985 118.700 0.033 0.000 2.783 267 N HA -0.147 4.561 4.740 -0.054 0.000 0.247 267 N C -0.763 174.767 175.510 0.033 0.000 1.089 267 N CA 0.805 53.874 53.050 0.031 0.000 0.690 267 N CB -1.527 36.975 38.487 0.024 0.000 0.991 267 N HN 0.208 nan 8.380 nan 0.000 0.552 268 A N -0.254 122.590 122.820 0.039 0.000 2.340 268 A HA 0.569 4.856 4.320 -0.054 0.000 0.268 268 A C 0.675 178.290 177.584 0.051 0.000 1.100 268 A CA -0.293 51.771 52.037 0.045 0.000 0.803 268 A CB 0.968 19.997 19.000 0.048 0.000 1.043 268 A HN 0.082 nan 8.150 nan 0.000 0.488 269 V N 3.207 123.159 119.914 0.062 0.000 2.383 269 V HA 0.442 4.530 4.120 -0.054 0.000 0.275 269 V C -0.131 176.029 176.094 0.109 0.000 1.036 269 V CA 0.118 62.466 62.300 0.079 0.000 0.889 269 V CB 0.262 32.145 31.823 0.100 0.000 0.985 269 V HN 0.679 nan 8.190 nan 0.000 0.459 270 L N 6.569 127.847 121.223 0.091 0.000 2.445 270 L HA 0.493 4.801 4.340 -0.054 0.000 0.262 270 L C -2.751 174.160 176.870 0.068 0.000 0.974 270 L CA -1.873 53.029 54.840 0.103 0.000 0.822 270 L CB 3.259 45.364 42.059 0.076 0.000 1.339 270 L HN 0.361 nan 8.230 nan 0.000 0.409 271 P HA 0.274 nan 4.420 nan 0.000 0.268 271 P C -0.924 176.382 177.300 0.010 0.000 1.541 271 P CA 0.239 63.346 63.100 0.012 0.000 1.093 271 P CB 0.162 31.911 31.700 0.082 0.000 1.551 272 L N 0.608 121.836 121.223 0.008 0.000 2.298 272 L HA 0.473 4.780 4.340 -0.054 0.000 0.268 272 L C 0.613 177.515 176.870 0.054 0.000 1.010 272 L CA -0.933 53.927 54.840 0.033 0.000 0.812 272 L CB 1.047 43.139 42.059 0.056 0.000 1.331 272 L HN -0.032 nan 8.230 nan 0.000 0.450 273 S N 1.428 117.187 115.700 0.098 0.000 2.416 273 S HA 0.389 4.826 4.470 -0.054 0.000 0.302 273 S C -0.307 174.497 174.600 0.340 0.000 1.120 273 S CA -0.581 57.729 58.200 0.183 0.000 1.067 273 S CB 0.165 63.460 63.200 0.159 0.000 1.057 273 S HN 0.369 nan 8.310 nan 0.000 0.518 274 V N 1.698 121.739 119.914 0.211 0.000 2.864 274 V HA 0.598 4.686 4.120 -0.054 0.000 0.314 274 V C -0.736 175.127 176.094 -0.385 0.000 1.073 274 V CA -1.339 60.995 62.300 0.057 0.000 0.956 274 V CB 1.043 32.873 31.823 0.012 0.000 1.023 274 V HN 0.631 nan 8.190 nan 0.000 0.435 275 Y N 4.306 124.004 120.300 -1.005 0.000 2.569 275 Y HA 0.398 4.915 4.550 -0.054 0.000 0.332 275 Y C 0.559 176.162 175.900 -0.494 0.000 1.120 275 Y CA -0.114 57.311 58.100 -1.125 0.000 1.416 275 Y CB 0.802 38.570 38.460 -1.155 0.000 1.210 275 Y HN 0.628 nan 8.280 nan 0.000 0.528 276 M N 6.150 125.310 119.600 -0.735 0.000 2.143 276 M HA 0.081 4.529 4.480 -0.054 0.000 0.348 276 M C -0.603 175.495 176.300 -0.338 0.000 1.375 276 M CA 0.299 55.363 55.300 -0.394 0.000 1.124 276 M CB 0.555 32.977 32.600 -0.297 0.000 1.669 276 M HN 0.622 nan 8.290 nan 0.000 0.469 277 D N 2.489 122.820 120.400 -0.114 0.000 2.963 277 D HA 0.433 5.041 4.640 -0.054 0.000 0.361 277 D C 1.163 177.440 176.300 -0.040 0.000 1.317 277 D CA 0.311 54.299 54.000 -0.021 0.000 0.832 277 D CB 0.812 41.648 40.800 0.059 0.000 1.135 277 D HN 0.987 nan 8.370 nan 0.000 0.476 278 G N 0.874 109.638 108.800 -0.061 0.000 2.391 278 G HA2 -0.249 3.679 3.960 -0.054 0.000 0.204 278 G HA3 -0.249 3.679 3.960 -0.054 0.000 0.204 278 G C 0.447 175.300 174.900 -0.078 0.000 1.012 278 G CA -0.646 44.421 45.100 -0.056 0.000 0.651 278 G HN 0.326 nan 8.290 nan 0.000 0.494 279 Q N -0.198 119.537 119.800 -0.109 0.000 2.315 279 Q HA 0.463 4.770 4.340 -0.054 0.000 0.289 279 Q C 0.571 176.510 176.000 -0.101 0.000 1.044 279 Q CA 0.634 56.303 55.803 -0.223 0.000 0.920 279 Q CB -0.145 28.446 28.738 -0.245 0.000 1.214 279 Q HN 0.678 nan 8.270 nan 0.000 0.392 280 Y N 0.012 120.285 120.300 -0.046 0.000 4.604 280 Y HA -0.285 4.232 4.550 -0.055 0.000 0.230 280 Y C 1.239 177.115 175.900 -0.039 0.000 1.066 280 Y CA 1.172 59.251 58.100 -0.036 0.000 1.990 280 Y CB -1.964 36.477 38.460 -0.032 0.000 1.619 280 Y HN 0.990 nan 8.280 nan 0.000 0.649 281 G N -0.443 108.380 108.800 0.038 0.000 2.153 281 G HA2 -0.302 3.625 3.960 -0.054 0.000 0.252 281 G HA3 -0.302 3.625 3.960 -0.054 0.000 0.252 281 G C 0.039 174.946 174.900 0.012 0.000 0.994 281 G CA 0.372 45.481 45.100 0.016 0.000 0.698 281 G HN 0.516 nan 8.290 nan 0.000 0.521 282 L N -0.456 120.777 121.223 0.017 0.000 2.352 282 L HA 0.694 5.001 4.340 -0.054 0.000 0.269 282 L C 0.072 176.900 176.870 -0.070 0.000 1.034 282 L CA -1.154 53.673 54.840 -0.022 0.000 0.806 282 L CB 1.641 43.694 42.059 -0.010 0.000 1.244 282 L HN 0.055 nan 8.230 nan 0.000 0.447 283 N N 0.733 119.370 118.700 -0.106 0.000 2.371 283 N HA 0.144 4.852 4.740 -0.054 0.000 0.280 283 N C -1.671 173.723 175.510 -0.193 0.000 1.084 283 N CA -0.443 52.528 53.050 -0.133 0.000 0.892 283 N CB 2.382 40.837 38.487 -0.052 0.000 1.653 283 N HN 0.589 nan 8.380 nan 0.000 0.480 284 D N 1.097 121.290 120.400 -0.345 0.000 2.746 284 D HA -0.159 4.448 4.640 -0.054 0.000 0.241 284 D C -0.139 175.972 176.300 -0.316 0.000 1.140 284 D CA 1.035 54.837 54.000 -0.331 0.000 0.707 284 D CB -1.215 39.632 40.800 0.078 0.000 1.034 284 D HN 0.602 nan 8.370 nan 0.000 0.423 285 I N -4.881 115.314 120.570 -0.625 0.000 2.890 285 I HA 0.473 4.610 4.170 -0.054 0.000 0.301 285 I C -1.451 174.487 176.117 -0.298 0.000 1.579 285 I CA -1.267 59.887 61.300 -0.243 0.000 0.959 285 I CB 1.320 39.208 38.000 -0.186 0.000 1.368 285 I HN -0.227 nan 8.210 nan 0.000 0.536 286 Y N 3.328 123.593 120.300 -0.058 0.000 2.361 286 Y HA 0.847 5.364 4.550 -0.054 0.000 0.332 286 Y C -0.085 175.795 175.900 -0.035 0.000 1.101 286 Y CA -0.417 57.665 58.100 -0.029 0.000 1.137 286 Y CB 1.814 40.325 38.460 0.086 0.000 1.207 286 Y HN 0.538 nan 8.280 nan 0.000 0.463 287 I N 0.394 121.015 120.570 0.084 0.000 2.984 287 I HA 0.559 4.697 4.170 -0.054 0.000 0.303 287 I C -0.382 175.742 176.117 0.013 0.000 1.381 287 I CA -0.833 60.487 61.300 0.034 0.000 0.988 287 I CB 2.038 40.022 38.000 -0.027 0.000 1.307 287 I HN 0.691 nan 8.210 nan 0.000 0.460 288 G N 2.095 110.884 108.800 -0.018 0.000 2.380 288 G HA2 0.513 4.441 3.960 -0.054 0.000 0.262 288 G HA3 0.513 4.441 3.960 -0.054 0.000 0.262 288 G C -0.655 174.163 174.900 -0.136 0.000 1.243 288 G CA 0.213 45.280 45.100 -0.054 0.000 0.865 288 G HN 0.641 nan 8.290 nan 0.000 0.513 289 T N 2.693 117.178 114.554 -0.114 0.000 2.893 289 T HA 0.486 4.804 4.350 -0.054 0.000 0.337 289 T C -3.056 171.541 174.700 -0.172 0.000 1.587 289 T CA -0.821 61.182 62.100 -0.162 0.000 1.066 289 T CB 1.920 70.769 68.868 -0.032 0.000 1.414 289 T HN 0.227 nan 8.240 nan 0.000 0.488 290 P HA 0.495 nan 4.420 nan 0.000 0.264 290 P C -1.333 175.879 177.300 -0.146 0.000 1.193 290 P CA 0.000 62.892 63.100 -0.346 0.000 0.763 290 P CB 0.531 31.762 31.700 -0.783 0.000 0.810 291 A N 2.911 125.694 122.820 -0.061 0.000 2.566 291 A HA 0.631 4.919 4.320 -0.054 0.000 0.292 291 A C -1.187 176.401 177.584 0.008 0.000 1.112 291 A CA -0.618 51.407 52.037 -0.020 0.000 0.707 291 A CB 1.244 20.245 19.000 0.002 0.000 1.302 291 A HN 0.272 nan 8.150 nan 0.000 0.409 292 V N 1.723 121.645 119.914 0.013 0.000 2.394 292 V HA 0.508 4.595 4.120 -0.054 0.000 0.282 292 V C -0.220 175.894 176.094 0.034 0.000 1.031 292 V CA -0.173 62.142 62.300 0.025 0.000 0.881 292 V CB 1.034 32.868 31.823 0.018 0.000 0.982 292 V HN 0.720 nan 8.190 nan 0.000 0.451 293 I N 5.552 126.148 120.570 0.043 0.000 2.569 293 I HA 0.665 4.803 4.170 -0.054 0.000 0.296 293 I C -0.584 175.563 176.117 0.050 0.000 1.028 293 I CA -0.247 61.084 61.300 0.052 0.000 1.082 293 I CB 2.093 40.131 38.000 0.063 0.000 1.264 293 I HN 0.911 nan 8.210 nan 0.000 0.429 294 N N 4.566 123.297 118.700 0.052 0.000 3.506 294 N HA 0.339 5.047 4.740 -0.054 0.000 0.331 294 N C 0.074 175.616 175.510 0.054 0.000 1.631 294 N CA -0.920 52.159 53.050 0.048 0.000 0.786 294 N CB 0.305 38.814 38.487 0.037 0.000 2.023 294 N HN 0.462 nan 8.380 nan 0.000 0.621 295 R N -0.864 119.664 120.500 0.046 0.000 2.241 295 R HA 0.083 4.390 4.340 -0.054 0.000 0.224 295 R C -0.260 176.067 176.300 0.046 0.000 1.101 295 R CA 1.092 57.220 56.100 0.047 0.000 0.995 295 R CB -0.382 29.940 30.300 0.036 0.000 0.870 295 R HN 0.501 nan 8.270 nan 0.000 0.463 296 N N -0.112 118.614 118.700 0.043 0.000 2.214 296 N HA 0.103 4.811 4.740 -0.054 0.000 0.214 296 N C 0.352 175.899 175.510 0.063 0.000 1.132 296 N CA 0.764 53.839 53.050 0.041 0.000 0.856 296 N CB 1.451 39.952 38.487 0.024 0.000 1.020 296 N HN 0.361 nan 8.380 nan 0.000 0.509 297 G N 1.337 110.183 108.800 0.077 0.000 2.545 297 G HA2 -0.241 3.686 3.960 -0.054 0.000 0.216 297 G HA3 -0.241 3.686 3.960 -0.054 0.000 0.216 297 G C -0.452 174.495 174.900 0.078 0.000 1.314 297 G CA -0.808 44.350 45.100 0.097 0.000 0.906 297 G HN 0.081 nan 8.290 nan 0.000 0.563 298 I N 1.955 122.575 120.570 0.085 0.000 2.742 298 I HA 0.064 4.202 4.170 -0.054 0.000 0.287 298 I C 1.624 177.765 176.117 0.040 0.000 1.186 298 I CA 1.098 62.434 61.300 0.060 0.000 1.417 298 I CB 0.699 38.735 38.000 0.059 0.000 1.377 298 I HN 0.872 nan 8.210 nan 0.000 0.556 299 Q N 6.043 125.860 119.800 0.029 0.000 2.304 299 Q HA 0.107 4.415 4.340 -0.054 0.000 0.204 299 Q C -0.142 175.862 176.000 0.007 0.000 0.936 299 Q CA 0.621 56.435 55.803 0.018 0.000 0.878 299 Q CB 0.773 29.521 28.738 0.018 0.000 0.983 299 Q HN 0.705 nan 8.270 nan 0.000 0.516 300 N N 0.096 118.799 118.700 0.004 0.000 2.277 300 N HA 0.400 5.107 4.740 -0.054 0.000 0.286 300 N C -1.499 174.002 175.510 -0.016 0.000 1.140 300 N CA -0.432 52.613 53.050 -0.009 0.000 0.799 300 N CB 2.105 40.585 38.487 -0.011 0.000 1.596 300 N HN 0.094 nan 8.380 nan 0.000 0.473 301 I N 2.054 122.605 120.570 -0.032 0.000 2.382 301 I HA 0.301 4.439 4.170 -0.054 0.000 0.286 301 I C -0.122 175.955 176.117 -0.066 0.000 1.002 301 I CA -0.618 60.657 61.300 -0.042 0.000 1.135 301 I CB 1.399 39.373 38.000 -0.043 0.000 1.288 301 I HN 0.189 nan 8.210 nan 0.000 0.448 302 L N 6.350 127.529 121.223 -0.074 0.000 2.331 302 L HA 0.340 4.648 4.340 -0.054 0.000 0.278 302 L C 0.211 177.013 176.870 -0.114 0.000 1.106 302 L CA -0.276 54.508 54.840 -0.094 0.000 0.824 302 L CB 0.493 42.490 42.059 -0.104 0.000 1.142 302 L HN 0.600 nan 8.230 nan 0.000 0.443 303 E N 3.370 123.469 120.200 -0.168 0.000 2.028 303 E HA 0.282 4.600 4.350 -0.054 0.000 0.266 303 E C -0.749 175.776 176.600 -0.124 0.000 0.962 303 E CA -0.772 55.446 56.400 -0.303 0.000 0.784 303 E CB 1.413 30.838 29.700 -0.457 0.000 1.114 303 E HN 0.329 nan 8.360 nan 0.000 0.414 304 I N 4.908 125.484 120.570 0.011 0.000 2.496 304 I HA 0.080 4.218 4.170 -0.054 0.000 0.285 304 I C -2.126 174.033 176.117 0.071 0.000 1.080 304 I CA -2.353 58.902 61.300 -0.075 0.000 1.404 304 I CB 0.198 38.072 38.000 -0.210 0.000 1.403 304 I HN 0.258 nan 8.210 nan 0.000 0.539 305 P HA 0.146 nan 4.420 nan 0.000 0.264 305 P C -0.783 176.644 177.300 0.211 0.000 1.183 305 P CA 0.234 63.436 63.100 0.170 0.000 0.763 305 P CB 0.388 32.226 31.700 0.230 0.000 0.807 306 L N 1.187 122.528 121.223 0.197 0.000 2.301 306 L HA 0.522 4.830 4.340 -0.054 0.000 0.264 306 L C 0.710 177.665 176.870 0.143 0.000 1.016 306 L CA -0.857 54.096 54.840 0.189 0.000 0.821 306 L CB 2.087 44.263 42.059 0.194 0.000 1.346 306 L HN 0.214 nan 8.230 nan 0.000 0.429 307 T N -0.949 113.681 114.554 0.128 0.000 2.909 307 T HA 0.053 4.370 4.350 -0.054 0.000 0.289 307 T C 0.824 175.567 174.700 0.071 0.000 1.005 307 T CA -0.447 61.716 62.100 0.105 0.000 1.084 307 T CB 0.609 69.551 68.868 0.123 0.000 0.975 307 T HN 0.566 nan 8.240 nan 0.000 0.509 308 D N 1.859 122.300 120.400 0.068 0.000 2.170 308 D HA -0.206 4.401 4.640 -0.054 0.000 0.193 308 D C 1.460 177.783 176.300 0.037 0.000 1.004 308 D CA 1.859 55.889 54.000 0.050 0.000 0.860 308 D CB -0.154 40.678 40.800 0.053 0.000 0.931 308 D HN 0.745 nan 8.370 nan 0.000 0.448 309 H N 0.998 120.044 119.070 -0.041 0.000 2.276 309 H HA -0.024 4.499 4.556 -0.055 0.000 0.301 309 H C 1.863 177.086 175.328 -0.176 0.000 1.073 309 H CA 1.835 57.831 56.048 -0.087 0.000 1.311 309 H CB -0.113 29.608 29.762 -0.069 0.000 1.379 309 H HN 0.097 nan 8.280 nan 0.000 0.494 310 E N -0.164 119.877 120.200 -0.265 0.000 2.171 310 E HA -0.205 4.112 4.350 -0.054 0.000 0.197 310 E C 2.113 178.423 176.600 -0.483 0.000 0.997 310 E CA 1.168 57.261 56.400 -0.511 0.000 0.810 310 E CB 0.068 29.692 29.700 -0.127 0.000 0.738 310 E HN 0.436 nan 8.360 nan 0.000 0.467 311 E N 0.601 120.677 120.200 -0.207 0.000 2.072 311 E HA -0.202 4.116 4.350 -0.054 0.000 0.191 311 E C 1.913 178.403 176.600 -0.184 0.000 0.985 311 E CA 0.970 57.303 56.400 -0.111 0.000 0.801 311 E CB 0.078 29.776 29.700 -0.003 0.000 0.750 311 E HN 0.128 nan 8.360 nan 0.000 0.452 312 E N 0.267 120.326 120.200 -0.234 0.000 2.072 312 E HA -0.072 4.245 4.350 -0.054 0.000 0.191 312 E C 2.087 178.492 176.600 -0.324 0.000 0.985 312 E CA 1.385 57.651 56.400 -0.223 0.000 0.801 312 E CB -0.251 29.344 29.700 -0.176 0.000 0.750 312 E HN 0.010 nan 8.360 nan 0.000 0.452 313 S N -0.068 115.288 115.700 -0.574 0.000 2.359 313 S HA -0.226 4.211 4.470 -0.054 0.000 0.224 313 S C 1.831 176.193 174.600 -0.397 0.000 1.035 313 S CA 1.553 59.384 58.200 -0.615 0.000 1.018 313 S CB -0.378 62.161 63.200 -1.101 0.000 0.876 313 S HN 0.284 nan 8.310 nan 0.000 0.448 314 M N 1.469 120.840 119.600 -0.381 0.000 2.065 314 M HA -0.142 4.305 4.480 -0.054 0.000 0.259 314 M C 2.101 178.347 176.300 -0.090 0.000 1.069 314 M CA 1.646 56.873 55.300 -0.122 0.000 1.110 314 M CB -0.564 31.969 32.600 -0.112 0.000 1.328 314 M HN 0.145 nan 8.290 nan 0.000 0.405 315 Q N -0.317 119.422 119.800 -0.101 0.000 2.084 315 Q HA -0.179 4.128 4.340 -0.054 0.000 0.202 315 Q C 1.942 177.903 176.000 -0.065 0.000 0.978 315 Q CA 2.047 57.810 55.803 -0.066 0.000 0.844 315 Q CB -0.044 28.659 28.738 -0.058 0.000 0.898 315 Q HN 0.497 nan 8.270 nan 0.000 0.426 316 K N -0.712 119.636 120.400 -0.087 0.000 2.002 316 K HA -0.108 4.179 4.320 -0.054 0.000 0.209 316 K C 2.294 178.865 176.600 -0.049 0.000 1.048 316 K CA 1.346 57.593 56.287 -0.067 0.000 0.930 316 K CB -0.477 31.974 32.500 -0.082 0.000 0.714 316 K HN 0.064 nan 8.250 nan 0.000 0.438 317 S N 0.495 116.165 115.700 -0.048 0.000 2.420 317 S HA -0.189 4.248 4.470 -0.054 0.000 0.237 317 S C 1.899 176.490 174.600 -0.015 0.000 1.023 317 S CA 1.375 59.567 58.200 -0.013 0.000 0.991 317 S CB -0.162 63.058 63.200 0.032 0.000 0.792 317 S HN 0.403 nan 8.310 nan 0.000 0.488 318 A N -0.223 122.579 122.820 -0.030 0.000 2.030 318 A HA 0.205 4.492 4.320 -0.054 0.000 0.215 318 A C 2.333 179.890 177.584 -0.045 0.000 1.164 318 A CA 1.217 53.231 52.037 -0.039 0.000 0.697 318 A CB -0.584 18.388 19.000 -0.047 0.000 0.827 318 A HN 0.521 nan 8.150 nan 0.000 0.457 319 S N -0.440 115.236 115.700 -0.040 0.000 2.357 319 S HA -0.153 4.284 4.470 -0.054 0.000 0.221 319 S C 2.150 176.731 174.600 -0.031 0.000 1.031 319 S CA 1.157 59.335 58.200 -0.036 0.000 0.982 319 S CB -0.301 62.881 63.200 -0.031 0.000 0.853 319 S HN 0.664 nan 8.310 nan 0.000 0.458 320 Q N 0.952 120.736 119.800 -0.025 0.000 2.096 320 Q HA -0.130 4.177 4.340 -0.054 0.000 0.204 320 Q C 2.153 178.140 176.000 -0.020 0.000 0.982 320 Q CA 1.044 56.835 55.803 -0.019 0.000 0.850 320 Q CB -0.427 28.303 28.738 -0.014 0.000 0.901 320 Q HN 0.374 nan 8.270 nan 0.000 0.422 321 L N 1.393 122.602 121.223 -0.025 0.000 1.956 321 L HA -0.233 4.075 4.340 -0.054 0.000 0.216 321 L C 2.427 179.265 176.870 -0.054 0.000 1.073 321 L CA 2.311 57.134 54.840 -0.029 0.000 0.762 321 L CB -0.962 41.079 42.059 -0.030 0.000 0.889 321 L HN 0.237 nan 8.230 nan 0.000 0.433 322 K N -0.164 120.191 120.400 -0.076 0.000 2.160 322 K HA -0.249 4.039 4.320 -0.054 0.000 0.206 322 K C 2.190 178.755 176.600 -0.057 0.000 1.047 322 K CA 1.668 57.894 56.287 -0.101 0.000 0.930 322 K CB -0.094 32.352 32.500 -0.090 0.000 0.720 322 K HN 0.250 nan 8.250 nan 0.000 0.450 323 K N 0.087 120.468 120.400 -0.032 0.000 2.026 323 K HA -0.116 4.172 4.320 -0.054 0.000 0.208 323 K C 1.697 178.299 176.600 0.003 0.000 1.048 323 K CA 1.574 57.854 56.287 -0.011 0.000 0.929 323 K CB 0.035 32.530 32.500 -0.008 0.000 0.713 323 K HN 0.014 nan 8.250 nan 0.000 0.439 324 V N 1.965 121.881 119.914 0.003 0.000 2.515 324 V HA -0.221 3.867 4.120 -0.054 0.000 0.250 324 V C 2.419 178.540 176.094 0.046 0.000 1.058 324 V CA 0.990 63.301 62.300 0.017 0.000 1.064 324 V CB -0.341 31.490 31.823 0.013 0.000 0.675 324 V HN 0.316 nan 8.190 nan 0.000 0.461 325 L N -0.017 121.232 121.223 0.044 0.000 2.005 325 L HA -0.128 4.180 4.340 -0.054 0.000 0.207 325 L C 2.641 179.641 176.870 0.217 0.000 1.072 325 L CA 2.387 57.311 54.840 0.140 0.000 0.744 325 L CB -1.893 40.139 42.059 -0.045 0.000 0.895 325 L HN 0.347 nan 8.230 nan 0.000 0.433 326 T N -0.305 114.307 114.554 0.097 0.000 2.737 326 T HA -0.186 4.131 4.350 -0.054 0.000 0.269 326 T C 1.483 176.254 174.700 0.118 0.000 1.040 326 T CA 1.568 63.731 62.100 0.106 0.000 1.142 326 T CB -0.128 68.767 68.868 0.045 0.000 0.861 326 T HN 0.271 nan 8.240 nan 0.000 0.456 327 D N 1.002 121.450 120.400 0.080 0.000 2.084 327 D HA 0.058 4.666 4.640 -0.054 0.000 0.196 327 D C 2.413 178.746 176.300 0.055 0.000 0.985 327 D CA 1.262 55.296 54.000 0.057 0.000 0.826 327 D CB -0.612 40.207 40.800 0.031 0.000 0.978 327 D HN 0.372 nan 8.370 nan 0.000 0.456 328 A N 0.057 122.906 122.820 0.048 0.000 1.883 328 A HA -0.168 4.120 4.320 -0.054 0.000 0.217 328 A C 2.143 179.685 177.584 -0.070 0.000 1.186 328 A CA 1.125 53.144 52.037 -0.030 0.000 0.624 328 A CB -1.062 17.894 19.000 -0.073 0.000 0.822 328 A HN 0.185 nan 8.150 nan 0.000 0.444 329 F N -0.083 119.888 119.950 0.035 0.000 2.259 329 F HA -0.013 4.482 4.527 -0.054 0.000 0.298 329 F C 2.716 178.537 175.800 0.034 0.000 1.088 329 F CA 0.892 58.920 58.000 0.047 0.000 1.358 329 F CB -0.170 38.880 39.000 0.083 0.000 1.040 329 F HN 0.271 nan 8.300 nan 0.000 0.505 330 A N -0.041 122.894 122.820 0.192 0.000 1.877 330 A HA -0.232 4.055 4.320 -0.054 0.000 0.216 330 A C 2.233 179.856 177.584 0.065 0.000 1.186 330 A CA 1.850 53.957 52.037 0.116 0.000 0.620 330 A CB -0.711 18.341 19.000 0.086 0.000 0.822 330 A HN 0.320 nan 8.150 nan 0.000 0.443 331 K N -0.244 120.178 120.400 0.036 0.000 2.057 331 K HA -0.195 4.092 4.320 -0.054 0.000 0.207 331 K C 2.032 178.628 176.600 -0.006 0.000 1.049 331 K CA 1.554 57.846 56.287 0.008 0.000 0.931 331 K CB -0.265 32.230 32.500 -0.008 0.000 0.714 331 K HN 0.552 nan 8.250 nan 0.000 0.440 332 N N 0.776 119.458 118.700 -0.031 0.000 2.244 332 N HA -0.155 4.553 4.740 -0.054 0.000 0.183 332 N C 0.990 176.498 175.510 -0.004 0.000 1.016 332 N CA 1.256 54.273 53.050 -0.056 0.000 0.866 332 N CB -0.034 38.352 38.487 -0.167 0.000 0.980 332 N HN 0.241 nan 8.380 nan 0.000 0.430 333 D N 0.648 121.077 120.400 0.049 0.000 2.149 333 D HA -0.023 4.585 4.640 -0.054 0.000 0.201 333 D C 2.018 178.341 176.300 0.039 0.000 0.972 333 D CA 0.660 54.701 54.000 0.069 0.000 0.835 333 D CB 0.123 40.989 40.800 0.110 0.000 0.966 333 D HN 0.409 nan 8.370 nan 0.000 0.476 334 I N 0.669 121.259 120.570 0.032 0.000 2.585 334 I HA -0.091 4.047 4.170 -0.054 0.000 0.254 334 I C 1.867 177.991 176.117 0.011 0.000 1.129 334 I CA 0.674 61.987 61.300 0.021 0.000 1.455 334 I CB 0.030 38.043 38.000 0.023 0.000 1.111 334 I HN -0.122 nan 8.210 nan 0.000 0.433 335 E N 0.083 120.286 120.200 0.004 0.000 2.385 335 E HA 0.019 4.337 4.350 -0.054 0.000 0.194 335 E C 0.387 176.983 176.600 -0.007 0.000 1.013 335 E CA 0.163 56.562 56.400 -0.002 0.000 0.866 335 E CB 0.163 29.860 29.700 -0.006 0.000 0.832 335 E HN 0.305 nan 8.360 nan 0.000 0.500 336 T N 1.898 116.447 114.554 -0.009 0.000 2.928 336 T HA 0.114 4.431 4.350 -0.054 0.000 0.305 336 T C 0.343 175.039 174.700 -0.008 0.000 1.035 336 T CA 0.456 62.548 62.100 -0.013 0.000 1.145 336 T CB 0.704 69.564 68.868 -0.015 0.000 0.963 336 T HN 0.047 nan 8.240 nan 0.000 0.545 337 R N 0.000 120.494 120.500 -0.010 0.000 2.786 337 R HA 0.000 4.307 4.340 -0.054 0.000 0.208 337 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 337 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 337 R HN 0.000 nan 8.270 nan 0.000 0.535