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 3da4_1_B DATA FIRST_RESID 2 DATA SEQUENCE ETLTVHAPSP STNLPSYGNG AFSLSAPHVP GAGPLLVQVV YSFFQSPNMC DATA SEQUENCE LQALTQLEDY IKKHGASNPL TLQIISTNIG YFCNADRNLV LHPGISVYDA DATA SEQUENCE YHFAKPAPSQ YDYRSMNMKQ MSGNVTTPIV ALAHYLWGNG AERSVNIANI DATA SEQUENCE GLKISPMKIN QIKDIIKSGV VGTFPVSTKF THATGDYNVI TGAYLGNITL DATA SEQUENCE KTEGTLTISA NGSWTYNGVV RSYDDKYDFN ASTHRGIIGE SLTRLGAMFS DATA SEQUENCE GKEYQILLPG EIHIKESGKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.605 176.600 0.008 0.000 1.382 2 E CA 0.000 56.406 56.400 0.009 0.000 0.976 2 E CB 0.000 29.706 29.700 0.011 0.000 0.812 3 T N 1.546 116.110 114.554 0.017 0.000 2.916 3 T HA 0.471 4.824 4.350 0.005 0.000 0.303 3 T C 0.543 175.285 174.700 0.070 0.000 1.025 3 T CA -0.261 61.852 62.100 0.022 0.000 1.142 3 T CB 0.304 69.205 68.868 0.055 0.000 0.947 3 T HN 0.194 nan 8.240 nan 0.000 0.544 4 L N 2.544 123.833 121.223 0.110 0.000 2.395 4 L HA 0.361 4.704 4.340 0.005 0.000 0.269 4 L C 0.942 177.994 176.870 0.304 0.000 1.133 4 L CA -0.609 54.364 54.840 0.222 0.000 0.812 4 L CB 0.852 43.112 42.059 0.336 0.000 1.125 4 L HN 0.735 nan 8.230 nan 0.000 0.452 5 T N 1.976 116.662 114.554 0.219 0.000 2.744 5 T HA 0.349 4.702 4.350 0.005 0.000 0.291 5 T C -0.072 174.744 174.700 0.193 0.000 0.957 5 T CA -0.480 61.730 62.100 0.183 0.000 1.002 5 T CB 1.032 69.967 68.868 0.113 0.000 0.919 5 T HN 0.192 nan 8.240 nan 0.000 0.468 6 V N 4.810 124.837 119.914 0.187 0.000 2.530 6 V HA 0.135 4.258 4.120 0.005 0.000 0.282 6 V C 0.865 177.206 176.094 0.411 0.000 1.048 6 V CA -0.828 61.603 62.300 0.218 0.000 0.997 6 V CB 0.457 32.354 31.823 0.124 0.000 0.987 6 V HN 0.795 nan 8.190 nan 0.000 0.477 7 H N 3.594 122.737 119.070 0.122 0.000 2.815 7 H HA 0.311 4.871 4.556 0.007 0.000 0.350 7 H C 0.425 175.470 175.328 -0.471 0.000 1.080 7 H CA 0.220 56.229 56.048 -0.065 0.000 1.433 7 H CB 1.317 31.016 29.762 -0.106 0.000 1.432 7 H HN 0.864 nan 8.280 nan 0.000 0.592 8 A N 6.749 129.030 122.820 -0.900 0.000 2.565 8 A HA 0.131 4.454 4.320 0.005 0.000 0.237 8 A C -2.154 175.007 177.584 -0.705 0.000 1.053 8 A CA -0.931 50.207 52.037 -1.498 0.000 0.755 8 A CB -0.458 18.103 19.000 -0.732 0.000 0.980 8 A HN 0.551 nan 8.150 nan 0.000 0.506 9 P HA 0.170 nan 4.420 nan 0.000 0.265 9 P C -0.293 176.900 177.300 -0.178 0.000 1.193 9 P CA 0.525 63.435 63.100 -0.317 0.000 0.765 9 P CB 0.681 32.360 31.700 -0.035 0.000 0.823 10 S N 1.953 117.569 115.700 -0.140 0.000 2.552 10 S HA 0.468 4.941 4.470 0.005 0.000 0.272 10 S C -2.611 171.911 174.600 -0.130 0.000 1.150 10 S CA -1.468 56.649 58.200 -0.139 0.000 0.849 10 S CB 1.542 64.686 63.200 -0.094 0.000 1.113 10 S HN 0.038 nan 8.310 nan 0.000 0.458 11 P HA -0.028 nan 4.420 nan 0.000 0.218 11 P C 1.213 178.452 177.300 -0.102 0.000 1.146 11 P CA 1.200 64.242 63.100 -0.097 0.000 0.813 11 P CB -0.014 31.632 31.700 -0.090 0.000 0.778 12 S N -1.626 114.000 115.700 -0.123 0.000 2.436 12 S HA -0.054 4.419 4.470 0.005 0.000 0.228 12 S C 1.707 176.196 174.600 -0.185 0.000 1.014 12 S CA 1.697 59.816 58.200 -0.134 0.000 0.950 12 S CB -0.715 62.409 63.200 -0.127 0.000 0.784 12 S HN 0.395 nan 8.310 nan 0.000 0.504 13 T N -1.459 112.947 114.554 -0.246 0.000 2.955 13 T HA 0.216 4.569 4.350 0.005 0.000 0.251 13 T C 0.421 175.008 174.700 -0.188 0.000 1.002 13 T CA -0.426 61.492 62.100 -0.304 0.000 0.970 13 T CB -0.136 68.350 68.868 -0.636 0.000 1.091 13 T HN 0.004 nan 8.240 nan 0.000 0.495 14 N N 2.062 120.679 118.700 -0.139 0.000 2.441 14 N HA 0.283 5.026 4.740 0.005 0.000 0.251 14 N C -0.014 175.458 175.510 -0.064 0.000 1.242 14 N CA -0.176 52.828 53.050 -0.078 0.000 0.898 14 N CB 0.334 38.802 38.487 -0.031 0.000 1.100 14 N HN 0.394 nan 8.380 nan 0.000 0.443 15 L N 2.465 123.655 121.223 -0.054 0.000 2.452 15 L HA 0.124 4.467 4.340 0.005 0.000 0.267 15 L C -0.980 175.886 176.870 -0.007 0.000 1.188 15 L CA -1.313 53.494 54.840 -0.054 0.000 0.821 15 L CB 0.166 42.164 42.059 -0.103 0.000 1.102 15 L HN 0.372 nan 8.230 nan 0.000 0.470 16 P HA -0.086 nan 4.420 nan 0.000 0.222 16 P C 0.061 177.400 177.300 0.065 0.000 1.147 16 P CA 0.941 64.051 63.100 0.017 0.000 0.790 16 P CB 0.321 32.022 31.700 0.001 0.000 0.780 17 S N -2.743 112.981 115.700 0.039 0.000 2.564 17 S HA 0.354 4.827 4.470 0.005 0.000 0.274 17 S C -1.321 173.219 174.600 -0.100 0.000 1.124 17 S CA -0.889 57.347 58.200 0.059 0.000 0.869 17 S CB 0.344 63.539 63.200 -0.009 0.000 1.105 17 S HN -0.051 nan 8.310 nan 0.000 0.472 18 Y N 3.010 122.984 120.300 -0.543 0.000 2.895 18 Y HA 0.266 4.819 4.550 0.005 0.000 0.334 18 Y C 1.464 176.917 175.900 -0.744 0.000 1.261 18 Y CA 1.904 59.440 58.100 -0.940 0.000 1.560 18 Y CB 0.086 37.768 38.460 -1.298 0.000 1.253 18 Y HN 1.140 nan 8.280 nan 0.000 0.582 19 G N 4.837 112.902 108.800 -1.224 0.000 2.258 19 G HA2 -0.441 3.522 3.960 0.005 0.000 0.274 19 G HA3 -0.441 3.522 3.960 0.005 0.000 0.274 19 G C 0.538 174.891 174.900 -0.913 0.000 1.021 19 G CA 0.645 44.654 45.100 -1.818 0.000 0.798 19 G HN 1.214 nan 8.290 nan 0.000 0.507 20 N N -1.781 116.607 118.700 -0.521 0.000 2.693 20 N HA -0.118 4.625 4.740 0.005 0.000 0.249 20 N C 1.902 177.303 175.510 -0.183 0.000 1.119 20 N CA 2.764 55.653 53.050 -0.269 0.000 0.717 20 N CB -1.130 37.235 38.487 -0.203 0.000 1.071 20 N HN 2.207 nan 8.380 nan 0.000 0.555 21 G N -2.366 106.309 108.800 -0.208 0.000 2.189 21 G HA2 -0.293 3.670 3.960 0.005 0.000 0.267 21 G HA3 -0.293 3.670 3.960 0.005 0.000 0.267 21 G C 1.053 175.925 174.900 -0.047 0.000 0.975 21 G CA 1.245 46.289 45.100 -0.094 0.000 0.644 21 G HN 1.235 nan 8.290 nan 0.000 0.537 22 A N -0.719 122.064 122.820 -0.062 0.000 2.021 22 A HA 0.630 4.953 4.320 0.005 0.000 0.216 22 A C 0.787 178.520 177.584 0.249 0.000 1.163 22 A CA 1.594 53.696 52.037 0.109 0.000 0.676 22 A CB -0.130 18.989 19.000 0.199 0.000 0.818 22 A HN 1.588 nan 8.150 nan 0.000 0.453 23 F N -2.219 117.800 119.950 0.114 0.000 2.626 23 F HA 0.732 5.262 4.527 0.005 0.000 0.311 23 F C -0.368 175.579 175.800 0.245 0.000 1.088 23 F CA -0.755 57.341 58.000 0.159 0.000 0.949 23 F CB 1.084 40.190 39.000 0.177 0.000 1.322 23 F HN -0.026 nan 8.300 nan 0.000 0.461 24 S N 1.397 117.314 115.700 0.362 0.000 2.667 24 S HA 0.726 5.199 4.470 0.005 0.000 0.292 24 S C -1.540 173.151 174.600 0.151 0.000 1.126 24 S CA -0.876 57.419 58.200 0.160 0.000 0.881 24 S CB 1.820 65.062 63.200 0.069 0.000 1.132 24 S HN 1.011 nan 8.310 nan 0.000 0.492 25 L N 2.358 123.383 121.223 -0.330 0.000 2.342 25 L HA 0.696 5.040 4.340 0.005 0.000 0.285 25 L C -0.091 176.861 176.870 0.137 0.000 1.095 25 L CA 0.834 55.602 54.840 -0.121 0.000 0.843 25 L CB 0.125 41.914 42.059 -0.450 0.000 1.201 25 L HN 0.899 nan 8.230 nan 0.000 0.445 26 S N 3.327 119.061 115.700 0.056 0.000 2.638 26 S HA 0.857 5.330 4.470 0.005 0.000 0.274 26 S C -0.663 173.397 174.600 -0.900 0.000 1.157 26 S CA -0.310 57.858 58.200 -0.053 0.000 0.826 26 S CB 1.330 64.543 63.200 0.022 0.000 1.139 26 S HN 0.944 nan 8.310 nan 0.000 0.474 27 A N 2.946 125.237 122.820 -0.882 0.000 2.531 27 A HA 0.489 4.812 4.320 0.005 0.000 0.236 27 A C -2.459 174.785 177.584 -0.568 0.000 1.062 27 A CA -0.365 51.034 52.037 -1.064 0.000 0.760 27 A CB -0.903 17.921 19.000 -0.294 0.000 0.995 27 A HN 0.570 nan 8.150 nan 0.000 0.501 28 P HA 0.101 nan 4.420 nan 0.000 0.271 28 P C -0.256 177.015 177.300 -0.049 0.000 1.244 28 P CA -0.007 62.992 63.100 -0.167 0.000 0.793 28 P CB 0.263 31.912 31.700 -0.085 0.000 0.984 29 H N 0.256 119.287 119.070 -0.064 0.000 2.886 29 H HA 0.199 4.758 4.556 0.005 0.000 0.329 29 H C -0.767 174.547 175.328 -0.024 0.000 1.044 29 H CA 0.349 56.377 56.048 -0.033 0.000 1.456 29 H CB -0.143 29.610 29.762 -0.014 0.000 1.464 29 H HN -0.069 nan 8.280 nan 0.000 0.573 30 V N 9.187 128.769 119.914 -0.552 0.000 2.289 30 V HA 0.235 4.359 4.120 0.005 0.000 0.272 30 V C -2.169 173.538 176.094 -0.644 0.000 1.026 30 V CA -1.727 60.327 62.300 -0.410 0.000 0.807 30 V CB 0.808 32.517 31.823 -0.190 0.000 1.044 30 V HN 0.829 nan 8.190 nan 0.000 0.443 31 P HA 0.200 nan 4.420 nan 0.000 0.264 31 P C 1.101 178.308 177.300 -0.156 0.000 1.193 31 P CA 1.214 64.089 63.100 -0.374 0.000 0.763 31 P CB 0.671 32.313 31.700 -0.096 0.000 0.810 32 G N 2.869 111.632 108.800 -0.062 0.000 2.168 32 G HA2 -0.295 3.669 3.960 0.005 0.000 0.263 32 G HA3 -0.295 3.669 3.960 0.005 0.000 0.263 32 G C 0.883 175.760 174.900 -0.038 0.000 0.977 32 G CA 0.282 45.366 45.100 -0.026 0.000 0.659 32 G HN 0.720 nan 8.290 nan 0.000 0.533 33 A N -0.315 122.463 122.820 -0.069 0.000 2.275 33 A HA 0.644 4.967 4.320 0.005 0.000 0.212 33 A C 2.191 179.763 177.584 -0.020 0.000 1.201 33 A CA 1.575 53.582 52.037 -0.049 0.000 0.843 33 A CB -0.307 18.650 19.000 -0.073 0.000 0.873 33 A HN 2.591 nan 8.150 nan 0.000 0.492 34 G N -0.181 108.619 108.800 -0.001 0.000 2.693 34 G HA2 -0.107 3.856 3.960 0.005 0.000 0.226 34 G HA3 -0.107 3.856 3.960 0.005 0.000 0.226 34 G C -2.548 172.371 174.900 0.032 0.000 1.354 34 G CA -0.474 44.639 45.100 0.021 0.000 0.873 34 G HN 0.348 nan 8.290 nan 0.000 0.562 35 P HA 0.339 nan 4.420 nan 0.000 0.266 35 P C 0.242 177.560 177.300 0.030 0.000 1.193 35 P CA -0.422 62.701 63.100 0.039 0.000 0.770 35 P CB 0.376 32.092 31.700 0.027 0.000 0.836 36 L N 4.030 125.278 121.223 0.041 0.000 2.477 36 L HA 0.110 4.453 4.340 0.005 0.000 0.272 36 L C -0.531 176.351 176.870 0.020 0.000 1.157 36 L CA 0.612 55.469 54.840 0.029 0.000 0.889 36 L CB -0.607 41.475 42.059 0.039 0.000 1.158 36 L HN 0.206 nan 8.230 nan 0.000 0.473 37 L N 5.499 126.727 121.223 0.009 0.000 2.334 37 L HA 0.308 4.651 4.340 0.005 0.000 0.275 37 L C 1.239 178.099 176.870 -0.016 0.000 1.036 37 L CA -0.689 54.148 54.840 -0.006 0.000 0.807 37 L CB 1.558 43.609 42.059 -0.014 0.000 1.231 37 L HN 0.450 nan 8.230 nan 0.000 0.438 38 V N 1.798 121.683 119.914 -0.048 0.000 2.392 38 V HA -0.313 3.810 4.120 0.005 0.000 0.249 38 V C 2.288 178.304 176.094 -0.129 0.000 1.059 38 V CA 2.279 64.509 62.300 -0.118 0.000 1.051 38 V CB -0.127 31.599 31.823 -0.163 0.000 0.658 38 V HN 1.037 nan 8.190 nan 0.000 0.455 39 Q N -0.015 119.727 119.800 -0.097 0.000 2.077 39 Q HA -0.187 4.156 4.340 0.005 0.000 0.206 39 Q C 2.011 178.043 176.000 0.054 0.000 0.989 39 Q CA 2.934 58.701 55.803 -0.059 0.000 0.853 39 Q CB -0.852 27.851 28.738 -0.058 0.000 0.907 39 Q HN 0.551 nan 8.270 nan 0.000 0.418 40 V N -0.566 119.378 119.914 0.050 0.000 2.295 40 V HA -0.246 3.877 4.120 0.005 0.000 0.246 40 V C 2.345 178.548 176.094 0.183 0.000 1.049 40 V CA 1.737 64.096 62.300 0.097 0.000 1.024 40 V CB -0.726 31.128 31.823 0.053 0.000 0.648 40 V HN 0.287 nan 8.190 nan 0.000 0.447 41 V N -1.072 118.937 119.914 0.158 0.000 2.358 41 V HA -0.293 3.830 4.120 0.005 0.000 0.246 41 V C 2.195 178.574 176.094 0.475 0.000 1.047 41 V CA 2.281 64.779 62.300 0.330 0.000 1.035 41 V CB -0.951 31.037 31.823 0.275 0.000 0.658 41 V HN 0.593 nan 8.190 nan 0.000 0.452 42 Y N 1.576 121.818 120.300 -0.096 0.000 2.114 42 Y HA -0.293 4.260 4.550 0.006 0.000 0.282 42 Y C 2.797 178.795 175.900 0.163 0.000 1.165 42 Y CA 2.183 60.177 58.100 -0.177 0.000 1.148 42 Y CB -0.229 38.013 38.460 -0.363 0.000 0.972 42 Y HN 0.205 nan 8.280 nan 0.000 0.504 43 S N -0.051 115.849 115.700 0.332 0.000 2.383 43 S HA -0.171 4.302 4.470 0.005 0.000 0.227 43 S C 1.720 176.448 174.600 0.213 0.000 1.026 43 S CA 1.120 59.466 58.200 0.244 0.000 0.981 43 S CB -0.771 62.557 63.200 0.214 0.000 0.818 43 S HN 0.602 nan 8.310 nan 0.000 0.472 44 F N 1.662 121.698 119.950 0.144 0.000 2.134 44 F HA -0.074 4.456 4.527 0.005 0.000 0.299 44 F C 1.659 177.473 175.800 0.024 0.000 1.097 44 F CA 1.229 59.279 58.000 0.084 0.000 1.264 44 F CB -0.513 38.543 39.000 0.093 0.000 1.001 44 F HN 0.136 nan 8.300 nan 0.000 0.479 45 F N 0.366 120.305 119.950 -0.019 0.000 2.269 45 F HA -0.195 4.334 4.527 0.005 0.000 0.301 45 F C 2.465 178.135 175.800 -0.217 0.000 1.082 45 F CA 1.485 59.371 58.000 -0.189 0.000 1.360 45 F CB -0.500 38.526 39.000 0.044 0.000 1.041 45 F HN 0.076 nan 8.300 nan 0.000 0.512 46 Q N 0.669 120.463 119.800 -0.010 0.000 2.378 46 Q HA -0.025 4.318 4.340 0.005 0.000 0.205 46 Q C 0.860 176.820 176.000 -0.066 0.000 0.954 46 Q CA 0.308 56.089 55.803 -0.038 0.000 0.901 46 Q CB -0.074 28.655 28.738 -0.016 0.000 0.981 46 Q HN 0.288 nan 8.270 nan 0.000 0.483 47 S N -0.900 114.715 115.700 -0.142 0.000 2.586 47 S HA 0.326 4.799 4.470 0.005 0.000 0.274 47 S C -1.997 172.479 174.600 -0.207 0.000 1.281 47 S CA -1.343 56.775 58.200 -0.137 0.000 1.035 47 S CB 1.255 64.386 63.200 -0.114 0.000 0.962 47 S HN -0.039 nan 8.310 nan 0.000 0.512 48 P HA -0.118 nan 4.420 nan 0.000 0.218 48 P C 1.034 178.250 177.300 -0.140 0.000 1.146 48 P CA 1.048 64.097 63.100 -0.085 0.000 0.813 48 P CB -0.082 31.601 31.700 -0.029 0.000 0.778 49 N N -0.334 118.260 118.700 -0.177 0.000 2.205 49 N HA -0.170 4.573 4.740 0.005 0.000 0.186 49 N C 1.565 176.877 175.510 -0.329 0.000 1.015 49 N CA 1.715 54.678 53.050 -0.145 0.000 0.862 49 N CB -0.582 37.904 38.487 -0.001 0.000 0.986 49 N HN 0.294 nan 8.380 nan 0.000 0.429 50 M N -0.106 118.963 119.600 -0.885 0.000 2.149 50 M HA -0.054 4.429 4.480 0.005 0.000 0.261 50 M C 2.463 178.628 176.300 -0.225 0.000 1.064 50 M CA 1.356 56.026 55.300 -1.050 0.000 1.102 50 M CB -1.239 30.496 32.600 -1.441 0.000 1.369 50 M HN 0.114 nan 8.290 nan 0.000 0.408 51 C N 0.035 119.268 119.300 -0.111 0.000 2.476 51 C HA 0.023 4.486 4.460 0.005 0.000 0.278 51 C C 2.639 177.599 174.990 -0.050 0.000 1.274 51 C CA 0.808 59.837 59.018 0.017 0.000 1.713 51 C CB -1.298 26.451 27.740 0.015 0.000 2.039 51 C HN 0.749 nan 8.230 nan 0.000 0.484 52 L N 1.522 122.723 121.223 -0.037 0.000 2.046 52 L HA -0.118 4.225 4.340 0.005 0.000 0.208 52 L C 2.572 179.461 176.870 0.030 0.000 1.077 52 L CA 2.558 57.391 54.840 -0.013 0.000 0.747 52 L CB -1.268 40.791 42.059 0.000 0.000 0.896 52 L HN 0.457 nan 8.230 nan 0.000 0.432 53 Q N -0.012 119.841 119.800 0.088 0.000 2.030 53 Q HA -0.185 4.158 4.340 0.005 0.000 0.204 53 Q C 2.175 178.276 176.000 0.168 0.000 0.986 53 Q CA 2.523 58.428 55.803 0.169 0.000 0.843 53 Q CB -0.697 28.257 28.738 0.360 0.000 0.904 53 Q HN 0.587 nan 8.270 nan 0.000 0.420 54 A N -0.054 122.881 122.820 0.191 0.000 1.933 54 A HA -0.128 4.195 4.320 0.005 0.000 0.218 54 A C 2.172 179.808 177.584 0.086 0.000 1.175 54 A CA 1.578 53.775 52.037 0.268 0.000 0.628 54 A CB -0.754 18.431 19.000 0.308 0.000 0.814 54 A HN 0.456 nan 8.150 nan 0.000 0.444 55 L N -0.998 120.207 121.223 -0.030 0.000 2.109 55 L HA -0.110 4.233 4.340 0.005 0.000 0.207 55 L C 2.716 179.589 176.870 0.005 0.000 1.086 55 L CA 1.554 56.368 54.840 -0.044 0.000 0.760 55 L CB -0.769 41.243 42.059 -0.078 0.000 0.910 55 L HN 0.308 nan 8.230 nan 0.000 0.437 56 T N -0.939 113.626 114.554 0.017 0.000 2.777 56 T HA -0.211 4.142 4.350 0.005 0.000 0.266 56 T C 1.910 176.604 174.700 -0.009 0.000 1.040 56 T CA 1.213 63.321 62.100 0.012 0.000 1.141 56 T CB -0.147 68.734 68.868 0.023 0.000 0.868 56 T HN 0.356 nan 8.240 nan 0.000 0.444 57 Q N 0.351 120.146 119.800 -0.009 0.000 2.096 57 Q HA -0.031 4.312 4.340 0.005 0.000 0.204 57 Q C 2.396 178.309 176.000 -0.146 0.000 0.982 57 Q CA 1.130 56.834 55.803 -0.164 0.000 0.850 57 Q CB -0.405 28.275 28.738 -0.097 0.000 0.901 57 Q HN 0.478 nan 8.270 nan 0.000 0.422 58 L N 0.522 121.753 121.223 0.013 0.000 1.989 58 L HA -0.232 4.111 4.340 0.005 0.000 0.211 58 L C 2.263 179.208 176.870 0.124 0.000 1.071 58 L CA 1.473 56.364 54.840 0.084 0.000 0.749 58 L CB -0.514 41.584 42.059 0.064 0.000 0.890 58 L HN 0.279 nan 8.230 nan 0.000 0.431 59 E N -0.081 120.166 120.200 0.078 0.000 2.110 59 E HA -0.231 4.122 4.350 0.005 0.000 0.193 59 E C 1.783 178.414 176.600 0.053 0.000 0.988 59 E CA 1.322 57.768 56.400 0.076 0.000 0.804 59 E CB -0.089 29.634 29.700 0.038 0.000 0.745 59 E HN 0.462 nan 8.360 nan 0.000 0.458 60 D N -0.059 120.349 120.400 0.013 0.000 2.117 60 D HA -0.161 4.482 4.640 0.005 0.000 0.197 60 D C 1.676 177.974 176.300 -0.003 0.000 0.987 60 D CA 0.900 54.885 54.000 -0.025 0.000 0.829 60 D CB -0.307 40.448 40.800 -0.075 0.000 0.961 60 D HN 0.195 nan 8.370 nan 0.000 0.460 61 Y N 1.096 121.362 120.300 -0.056 0.000 2.200 61 Y HA -0.116 4.436 4.550 0.005 0.000 0.290 61 Y C 2.201 178.218 175.900 0.195 0.000 1.137 61 Y CA 1.136 59.287 58.100 0.085 0.000 1.163 61 Y CB -0.215 38.265 38.460 0.033 0.000 0.988 61 Y HN -0.104 nan 8.280 nan 0.000 0.518 62 I N 0.137 120.863 120.570 0.260 0.000 2.208 62 I HA -0.351 3.822 4.170 0.005 0.000 0.245 62 I C 2.273 178.424 176.117 0.056 0.000 1.097 62 I CA 1.688 63.112 61.300 0.207 0.000 1.363 62 I CB -0.385 37.762 38.000 0.245 0.000 1.051 62 I HN 0.118 nan 8.210 nan 0.000 0.413 63 K N 0.621 121.025 120.400 0.006 0.000 2.097 63 K HA -0.198 4.125 4.320 0.005 0.000 0.206 63 K C 2.134 178.652 176.600 -0.136 0.000 1.049 63 K CA 1.417 57.673 56.287 -0.052 0.000 0.933 63 K CB -0.049 32.421 32.500 -0.050 0.000 0.717 63 K HN 0.109 nan 8.250 nan 0.000 0.442 64 K N -0.725 119.531 120.400 -0.240 0.000 2.116 64 K HA -0.039 4.284 4.320 0.005 0.000 0.203 64 K C 1.195 177.372 176.600 -0.704 0.000 1.052 64 K CA 1.197 57.183 56.287 -0.502 0.000 0.952 64 K CB 0.178 32.277 32.500 -0.668 0.000 0.729 64 K HN 0.256 nan 8.250 nan 0.000 0.446 65 H N -2.130 116.775 119.070 -0.274 0.000 3.241 65 H HA 0.362 4.921 4.556 0.005 0.000 0.260 65 H C -0.117 175.173 175.328 -0.063 0.000 1.084 65 H CA 0.111 56.031 56.048 -0.214 0.000 1.203 65 H CB 1.588 31.108 29.762 -0.404 0.000 1.524 65 H HN 0.202 nan 8.280 nan 0.000 0.521 66 G N 0.452 109.289 108.800 0.062 0.000 2.788 66 G HA2 0.028 3.991 3.960 0.005 0.000 0.686 66 G HA3 0.028 3.991 3.960 0.005 0.000 0.686 66 G C 0.729 175.739 174.900 0.184 0.000 1.147 66 G CA -0.289 44.867 45.100 0.094 0.000 0.755 66 G HN 0.431 nan 8.290 nan 0.000 0.634 67 A N 1.011 123.939 122.820 0.180 0.000 1.969 67 A HA 0.224 4.547 4.320 0.005 0.000 0.218 67 A C 2.661 180.458 177.584 0.355 0.000 1.169 67 A CA 2.767 54.996 52.037 0.319 0.000 0.635 67 A CB -0.513 18.542 19.000 0.091 0.000 0.810 67 A HN 2.306 nan 8.150 nan 0.000 0.445 68 S N -0.049 115.778 115.700 0.211 0.000 2.527 68 S HA -0.020 4.453 4.470 0.005 0.000 0.222 68 S C 0.809 175.511 174.600 0.169 0.000 0.985 68 S CA 0.027 58.339 58.200 0.186 0.000 0.921 68 S CB -0.600 62.671 63.200 0.118 0.000 0.772 68 S HN 0.537 nan 8.310 nan 0.000 0.529 69 N N 3.362 122.168 118.700 0.177 0.000 2.411 69 N HA 0.078 4.821 4.740 0.005 0.000 0.265 69 N C -1.979 173.623 175.510 0.153 0.000 1.266 69 N CA -1.109 52.037 53.050 0.160 0.000 0.889 69 N CB 1.134 39.734 38.487 0.189 0.000 1.069 69 N HN 0.030 nan 8.380 nan 0.000 0.476 70 P HA -0.157 nan 4.420 nan 0.000 0.217 70 P C 1.493 178.836 177.300 0.071 0.000 1.148 70 P CA 0.592 63.743 63.100 0.085 0.000 0.828 70 P CB 0.271 32.007 31.700 0.061 0.000 0.783 71 L N -1.011 120.265 121.223 0.090 0.000 2.109 71 L HA -0.075 4.268 4.340 0.005 0.000 0.207 71 L C 1.993 178.910 176.870 0.079 0.000 1.086 71 L CA 2.119 56.999 54.840 0.067 0.000 0.760 71 L CB -1.653 40.459 42.059 0.087 0.000 0.910 71 L HN -0.065 nan 8.230 nan 0.000 0.437 72 T N -0.095 114.605 114.554 0.244 0.000 2.674 72 T HA -0.187 4.166 4.350 0.005 0.000 0.265 72 T C 1.968 176.710 174.700 0.070 0.000 1.039 72 T CA 1.954 64.236 62.100 0.305 0.000 1.150 72 T CB -0.341 68.768 68.868 0.401 0.000 0.864 72 T HN 0.295 nan 8.240 nan 0.000 0.427 73 L N 0.650 121.911 121.223 0.064 0.000 2.046 73 L HA -0.147 4.196 4.340 0.005 0.000 0.208 73 L C 2.934 179.783 176.870 -0.034 0.000 1.077 73 L CA 1.401 56.231 54.840 -0.016 0.000 0.747 73 L CB -0.563 41.529 42.059 0.054 0.000 0.896 73 L HN 0.312 nan 8.230 nan 0.000 0.432 74 Q N -0.232 119.549 119.800 -0.032 0.000 2.119 74 Q HA -0.171 4.172 4.340 0.005 0.000 0.201 74 Q C 2.383 178.311 176.000 -0.121 0.000 0.972 74 Q CA 1.329 57.092 55.803 -0.068 0.000 0.847 74 Q CB -0.008 28.686 28.738 -0.075 0.000 0.903 74 Q HN 0.541 nan 8.270 nan 0.000 0.433 75 I N 0.378 120.834 120.570 -0.189 0.000 2.252 75 I HA -0.282 3.891 4.170 0.005 0.000 0.245 75 I C 2.114 178.101 176.117 -0.217 0.000 1.102 75 I CA 1.031 62.142 61.300 -0.315 0.000 1.385 75 I CB -0.156 37.487 38.000 -0.595 0.000 1.064 75 I HN 0.230 nan 8.210 nan 0.000 0.414 76 I N -0.159 120.327 120.570 -0.140 0.000 2.142 76 I HA -0.349 3.824 4.170 0.005 0.000 0.240 76 I C 2.803 178.944 176.117 0.040 0.000 1.078 76 I CA 1.570 62.815 61.300 -0.091 0.000 1.343 76 I CB -0.453 37.412 38.000 -0.226 0.000 1.046 76 I HN 0.190 nan 8.210 nan 0.000 0.405 77 S N 0.107 115.858 115.700 0.084 0.000 2.353 77 S HA -0.225 4.248 4.470 0.005 0.000 0.222 77 S C 2.096 176.745 174.600 0.083 0.000 1.035 77 S CA 2.448 60.746 58.200 0.163 0.000 1.025 77 S CB -0.421 62.781 63.200 0.003 0.000 0.902 77 S HN 0.445 nan 8.310 nan 0.000 0.440 78 T N 2.394 116.953 114.554 0.009 0.000 2.674 78 T HA -0.070 4.283 4.350 0.005 0.000 0.265 78 T C 1.747 176.545 174.700 0.162 0.000 1.039 78 T CA 1.605 63.739 62.100 0.058 0.000 1.150 78 T CB -0.659 68.188 68.868 -0.035 0.000 0.864 78 T HN 0.551 nan 8.240 nan 0.000 0.427 79 N N 0.656 119.322 118.700 -0.055 0.000 2.084 79 N HA -0.008 4.735 4.740 0.005 0.000 0.190 79 N C 1.964 177.663 175.510 0.316 0.000 1.030 79 N CA 1.036 54.017 53.050 -0.115 0.000 0.849 79 N CB -0.226 37.992 38.487 -0.449 0.000 1.012 79 N HN 0.307 nan 8.380 nan 0.000 0.423 80 I N 1.152 121.863 120.570 0.234 0.000 2.208 80 I HA -0.193 3.980 4.170 0.005 0.000 0.245 80 I C 2.642 178.943 176.117 0.308 0.000 1.097 80 I CA 1.100 62.579 61.300 0.297 0.000 1.363 80 I CB -0.914 37.291 38.000 0.341 0.000 1.051 80 I HN 0.213 nan 8.210 nan 0.000 0.413 81 G N 0.287 109.236 108.800 0.248 0.000 2.513 81 G HA2 -0.312 3.651 3.960 0.005 0.000 0.219 81 G HA3 -0.312 3.651 3.960 0.005 0.000 0.219 81 G C 1.564 176.360 174.900 -0.173 0.000 1.160 81 G CA 0.901 46.026 45.100 0.041 0.000 0.767 81 G HN 0.326 nan 8.290 nan 0.000 0.571 82 Y N -0.496 119.766 120.300 -0.063 0.000 2.151 82 Y HA -0.127 4.426 4.550 0.005 0.000 0.284 82 Y C 2.570 178.255 175.900 -0.359 0.000 1.166 82 Y CA 1.422 59.376 58.100 -0.244 0.000 1.163 82 Y CB -0.292 38.165 38.460 -0.004 0.000 0.974 82 Y HN 0.214 nan 8.280 nan 0.000 0.511 83 F N -1.774 118.196 119.950 0.033 0.000 2.206 83 F HA -0.222 4.308 4.527 0.005 0.000 0.298 83 F C 2.417 178.116 175.800 -0.168 0.000 1.090 83 F CA 0.942 58.954 58.000 0.020 0.000 1.323 83 F CB -0.631 38.421 39.000 0.086 0.000 1.028 83 F HN 0.069 nan 8.300 nan 0.000 0.492 84 C N -0.498 118.695 119.300 -0.179 0.000 2.446 84 C HA -0.158 4.305 4.460 0.005 0.000 0.277 84 C C 2.586 177.242 174.990 -0.557 0.000 1.275 84 C CA 1.220 59.988 59.018 -0.418 0.000 1.727 84 C CB -1.340 25.971 27.740 -0.715 0.000 2.010 84 C HN 0.504 nan 8.230 nan 0.000 0.486 85 N N 1.169 119.395 118.700 -0.790 0.000 2.084 85 N HA -0.098 4.645 4.740 0.005 0.000 0.190 85 N C 1.755 177.103 175.510 -0.270 0.000 1.030 85 N CA 1.962 54.758 53.050 -0.424 0.000 0.849 85 N CB -0.296 37.941 38.487 -0.417 0.000 1.012 85 N HN 0.419 nan 8.380 nan 0.000 0.423 86 A N 0.006 122.618 122.820 -0.347 0.000 1.883 86 A HA -0.200 4.123 4.320 0.005 0.000 0.217 86 A C 2.070 179.597 177.584 -0.095 0.000 1.186 86 A CA 2.188 54.082 52.037 -0.238 0.000 0.624 86 A CB -1.147 17.712 19.000 -0.235 0.000 0.822 86 A HN 0.522 nan 8.150 nan 0.000 0.444 87 D N -1.349 119.005 120.400 -0.078 0.000 2.144 87 D HA -0.164 4.479 4.640 0.005 0.000 0.199 87 D C 2.160 178.462 176.300 0.003 0.000 0.984 87 D CA 1.350 55.344 54.000 -0.010 0.000 0.834 87 D CB -0.055 40.749 40.800 0.007 0.000 0.955 87 D HN 0.465 nan 8.370 nan 0.000 0.465 88 R N 0.133 120.626 120.500 -0.012 0.000 2.073 88 R HA -0.144 4.199 4.340 0.005 0.000 0.234 88 R C 1.733 178.050 176.300 0.029 0.000 1.134 88 R CA 1.599 57.712 56.100 0.021 0.000 0.952 88 R CB -0.125 30.210 30.300 0.057 0.000 0.850 88 R HN 0.176 nan 8.270 nan 0.000 0.433 89 N N 0.742 119.472 118.700 0.050 0.000 2.166 89 N HA -0.157 4.586 4.740 0.005 0.000 0.186 89 N C 1.857 177.472 175.510 0.174 0.000 1.019 89 N CA 1.181 54.333 53.050 0.171 0.000 0.856 89 N CB -0.219 38.346 38.487 0.129 0.000 0.993 89 N HN 0.286 nan 8.380 nan 0.000 0.426 90 L N 0.263 121.540 121.223 0.090 0.000 2.046 90 L HA -0.102 4.241 4.340 0.005 0.000 0.208 90 L C 2.200 179.108 176.870 0.062 0.000 1.077 90 L CA 0.715 55.608 54.840 0.088 0.000 0.747 90 L CB -0.353 41.746 42.059 0.066 0.000 0.896 90 L HN -0.030 nan 8.230 nan 0.000 0.432 91 V N -0.029 119.903 119.914 0.031 0.000 2.358 91 V HA -0.260 3.863 4.120 0.005 0.000 0.246 91 V C 2.323 178.387 176.094 -0.050 0.000 1.047 91 V CA 1.510 63.815 62.300 0.008 0.000 1.035 91 V CB -0.297 31.531 31.823 0.009 0.000 0.658 91 V HN 0.342 nan 8.190 nan 0.000 0.452 92 L N -0.727 120.419 121.223 -0.129 0.000 2.141 92 L HA -0.063 4.280 4.340 0.005 0.000 0.209 92 L C 0.950 177.488 176.870 -0.553 0.000 1.094 92 L CA 1.082 55.706 54.840 -0.360 0.000 0.763 92 L CB -0.368 41.391 42.059 -0.501 0.000 0.908 92 L HN 0.468 nan 8.230 nan 0.000 0.437 93 H N -0.756 118.335 119.070 0.034 0.000 2.348 93 H HA 0.309 4.869 4.556 0.005 0.000 0.232 93 H C -2.347 173.010 175.328 0.048 0.000 1.419 93 H CA -2.276 53.797 56.048 0.041 0.000 1.416 93 H CB 0.082 29.872 29.762 0.047 0.000 1.510 93 H HN 0.011 nan 8.280 nan 0.000 0.507 94 P HA 0.061 nan 4.420 nan 0.000 0.268 94 P C 1.275 178.639 177.300 0.106 0.000 1.205 94 P CA 1.122 64.275 63.100 0.088 0.000 0.771 94 P CB 0.943 32.681 31.700 0.062 0.000 0.858 95 G N 1.931 110.792 108.800 0.103 0.000 2.254 95 G HA2 -0.224 3.739 3.960 0.005 0.000 0.225 95 G HA3 -0.224 3.739 3.960 0.005 0.000 0.225 95 G C 0.240 175.209 174.900 0.115 0.000 1.003 95 G CA 0.137 45.298 45.100 0.102 0.000 0.622 95 G HN 0.682 nan 8.290 nan 0.000 0.507 96 I N 1.566 122.215 120.570 0.132 0.000 2.779 96 I HA 0.619 4.792 4.170 0.005 0.000 0.285 96 I C 1.007 177.197 176.117 0.123 0.000 1.134 96 I CA -0.149 61.234 61.300 0.139 0.000 1.398 96 I CB 0.964 39.050 38.000 0.143 0.000 1.404 96 I HN 0.413 nan 8.210 nan 0.000 0.587 97 S N 3.647 119.426 115.700 0.131 0.000 2.584 97 S HA 0.173 4.646 4.470 0.005 0.000 0.270 97 S C 1.075 175.697 174.600 0.037 0.000 1.346 97 S CA -0.672 57.551 58.200 0.037 0.000 1.018 97 S CB 1.569 64.694 63.200 -0.124 0.000 0.899 97 S HN 0.564 nan 8.310 nan 0.000 0.542 98 V N 1.525 121.446 119.914 0.011 0.000 2.343 98 V HA -0.170 3.953 4.120 0.005 0.000 0.247 98 V C 1.990 178.133 176.094 0.083 0.000 1.051 98 V CA 2.224 64.562 62.300 0.064 0.000 1.036 98 V CB -1.533 30.337 31.823 0.077 0.000 0.654 98 V HN 0.951 nan 8.190 nan 0.000 0.451 99 Y N 1.502 121.726 120.300 -0.125 0.000 2.128 99 Y HA -0.272 4.281 4.550 0.005 0.000 0.284 99 Y C 2.432 178.320 175.900 -0.020 0.000 1.154 99 Y CA 2.180 60.161 58.100 -0.199 0.000 1.149 99 Y CB -0.230 37.995 38.460 -0.390 0.000 0.976 99 Y HN 0.329 nan 8.280 nan 0.000 0.505 100 D N 0.029 120.576 120.400 0.244 0.000 2.117 100 D HA -0.155 4.488 4.640 0.005 0.000 0.198 100 D C 2.313 178.677 176.300 0.107 0.000 0.982 100 D CA 1.383 55.606 54.000 0.372 0.000 0.828 100 D CB -0.667 40.420 40.800 0.478 0.000 0.967 100 D HN 0.483 nan 8.370 nan 0.000 0.464 101 A N 0.297 123.150 122.820 0.056 0.000 1.908 101 A HA -0.234 4.089 4.320 0.005 0.000 0.218 101 A C 2.182 179.678 177.584 -0.147 0.000 1.181 101 A CA 1.289 53.327 52.037 0.000 0.000 0.627 101 A CB -1.049 17.972 19.000 0.034 0.000 0.818 101 A HN 0.338 nan 8.150 nan 0.000 0.445 102 Y N -0.723 119.342 120.300 -0.391 0.000 2.263 102 Y HA -0.150 4.403 4.550 0.005 0.000 0.292 102 Y C 2.395 177.755 175.900 -0.901 0.000 1.130 102 Y CA 2.073 59.797 58.100 -0.628 0.000 1.179 102 Y CB 0.038 38.058 38.460 -0.734 0.000 0.998 102 Y HN 0.490 nan 8.280 nan 0.000 0.532 103 H N -2.083 116.522 119.070 -0.774 0.000 2.654 103 H HA 0.181 4.740 4.556 0.006 0.000 0.264 103 H C -0.787 173.830 175.328 -1.185 0.000 0.954 103 H CA 0.428 55.769 56.048 -1.178 0.000 1.199 103 H CB 0.425 29.061 29.762 -1.876 0.000 1.446 103 H HN 0.174 nan 8.280 nan 0.000 0.516 104 F N 0.210 120.120 119.950 -0.067 0.000 3.090 104 F HA 0.522 5.052 4.527 0.005 0.000 0.381 104 F C 0.137 175.884 175.800 -0.089 0.000 1.231 104 F CA -1.213 56.750 58.000 -0.062 0.000 1.177 104 F CB 0.605 39.594 39.000 -0.018 0.000 1.598 104 F HN -0.020 nan 8.300 nan 0.000 0.589 105 A N 1.959 124.774 122.820 -0.008 0.000 1.679 105 A HA -0.166 4.157 4.320 0.005 0.000 0.221 105 A C 0.427 178.001 177.584 -0.017 0.000 1.286 105 A CA 0.567 52.552 52.037 -0.086 0.000 0.693 105 A CB -1.170 17.669 19.000 -0.269 0.000 1.179 105 A HN 0.955 nan 8.150 nan 0.000 0.226 106 K N 2.636 123.042 120.400 0.010 0.000 2.490 106 K HA 0.052 4.375 4.320 0.005 0.000 0.264 106 K C -2.031 174.561 176.600 -0.014 0.000 1.027 106 K CA 0.925 57.206 56.287 -0.011 0.000 1.139 106 K CB 0.119 32.623 32.500 0.007 0.000 0.792 106 K HN 0.518 nan 8.250 nan 0.000 0.479 107 P HA 0.118 nan 4.420 nan 0.000 0.274 107 P C -1.173 176.073 177.300 -0.090 0.000 1.231 107 P CA -0.423 62.651 63.100 -0.044 0.000 0.790 107 P CB 1.022 32.700 31.700 -0.037 0.000 0.951 108 A N 4.468 127.231 122.820 -0.094 0.000 2.566 108 A HA 0.130 4.453 4.320 0.005 0.000 0.245 108 A C -1.066 176.375 177.584 -0.238 0.000 1.056 108 A CA -0.516 51.434 52.037 -0.145 0.000 0.757 108 A CB -0.953 17.988 19.000 -0.097 0.000 0.979 108 A HN 0.450 nan 8.150 nan 0.000 0.508 109 P HA -0.186 nan 4.420 nan 0.000 0.219 109 P C 1.411 178.329 177.300 -0.637 0.000 1.146 109 P CA 1.841 64.496 63.100 -0.742 0.000 0.808 109 P CB -0.083 30.703 31.700 -1.523 0.000 0.779 110 S N -1.129 114.313 115.700 -0.431 0.000 2.481 110 S HA -0.076 4.397 4.470 0.005 0.000 0.231 110 S C 1.705 176.268 174.600 -0.061 0.000 0.996 110 S CA 0.563 58.710 58.200 -0.089 0.000 0.942 110 S CB -0.770 62.456 63.200 0.042 0.000 0.768 110 S HN 0.079 nan 8.310 nan 0.000 0.520 111 Q N 0.148 119.892 119.800 -0.094 0.000 2.360 111 Q HA 0.252 4.595 4.340 0.005 0.000 0.202 111 Q C -0.468 175.486 176.000 -0.076 0.000 0.915 111 Q CA -0.230 55.527 55.803 -0.077 0.000 0.943 111 Q CB -0.467 28.223 28.738 -0.080 0.000 1.064 111 Q HN 0.763 nan 8.270 nan 0.000 0.511 112 Y N 2.243 122.442 120.300 -0.168 0.000 2.805 112 Y HA -0.078 4.475 4.550 0.005 0.000 0.331 112 Y C -0.337 175.499 175.900 -0.106 0.000 1.241 112 Y CA 0.147 58.161 58.100 -0.143 0.000 1.546 112 Y CB 0.356 38.726 38.460 -0.150 0.000 1.248 112 Y HN -0.063 nan 8.280 nan 0.000 0.559 113 D N 5.427 125.282 120.400 -0.908 0.000 2.454 113 D HA 0.073 4.716 4.640 0.005 0.000 0.247 113 D C 0.243 176.050 176.300 -0.822 0.000 1.129 113 D CA -0.455 53.172 54.000 -0.622 0.000 0.877 113 D CB 0.230 40.814 40.800 -0.360 0.000 1.082 113 D HN 0.603 nan 8.370 nan 0.000 0.537 114 Y N 4.124 124.039 120.300 -0.641 0.000 2.128 114 Y HA -0.227 4.325 4.550 0.003 0.000 0.284 114 Y C 1.856 177.648 175.900 -0.181 0.000 1.154 114 Y CA 1.462 59.396 58.100 -0.276 0.000 1.149 114 Y CB 0.213 38.628 38.460 -0.074 0.000 0.976 114 Y HN 0.343 nan 8.280 nan 0.000 0.505 115 R N 0.136 120.645 120.500 0.015 0.000 2.103 115 R HA -0.153 4.190 4.340 0.005 0.000 0.242 115 R C 2.477 178.693 176.300 -0.139 0.000 1.142 115 R CA 1.646 57.744 56.100 -0.004 0.000 0.960 115 R CB -1.561 28.738 30.300 -0.001 0.000 0.858 115 R HN 0.563 nan 8.270 nan 0.000 0.439 116 S N -1.309 114.269 115.700 -0.202 0.000 2.486 116 S HA 0.116 4.589 4.470 0.005 0.000 0.220 116 S C 1.819 176.283 174.600 -0.227 0.000 1.011 116 S CA 0.191 58.278 58.200 -0.187 0.000 0.921 116 S CB 0.217 63.317 63.200 -0.167 0.000 0.785 116 S HN 0.172 nan 8.310 nan 0.000 0.517 117 M N 2.109 121.503 119.600 -0.344 0.000 2.379 117 M HA 0.227 4.710 4.480 0.005 0.000 0.265 117 M C 0.212 176.389 176.300 -0.205 0.000 1.095 117 M CA -0.252 54.876 55.300 -0.287 0.000 1.075 117 M CB 0.111 32.453 32.600 -0.430 0.000 1.443 117 M HN 0.368 nan 8.290 nan 0.000 0.519 118 N N 2.177 120.644 118.700 -0.389 0.000 2.353 118 N HA 0.019 4.762 4.740 0.005 0.000 0.248 118 N C -0.911 174.495 175.510 -0.173 0.000 1.240 118 N CA 0.777 53.584 53.050 -0.405 0.000 0.862 118 N CB 0.883 38.658 38.487 -1.188 0.000 1.086 118 N HN 0.239 nan 8.380 nan 0.000 0.453 119 M N 1.221 120.806 119.600 -0.026 0.000 2.598 119 M HA 0.224 4.707 4.480 0.005 0.000 0.317 119 M C 0.980 177.227 176.300 -0.089 0.000 1.179 119 M CA -0.973 54.306 55.300 -0.035 0.000 0.936 119 M CB 2.040 34.650 32.600 0.016 0.000 1.713 119 M HN 0.403 nan 8.290 nan 0.000 0.460 120 K N 0.431 120.763 120.400 -0.112 0.000 2.186 120 K HA 0.031 4.354 4.320 0.005 0.000 0.202 120 K C 0.462 177.012 176.600 -0.084 0.000 1.052 120 K CA 0.816 57.007 56.287 -0.162 0.000 0.965 120 K CB 0.058 32.500 32.500 -0.096 0.000 0.746 120 K HN 0.614 nan 8.250 nan 0.000 0.457 121 Q N 0.542 120.331 119.800 -0.017 0.000 2.243 121 Q HA 0.316 4.659 4.340 0.005 0.000 0.252 121 Q C -0.807 175.230 176.000 0.061 0.000 0.909 121 Q CA -0.121 55.700 55.803 0.030 0.000 0.922 121 Q CB 0.867 29.623 28.738 0.030 0.000 1.215 121 Q HN -0.003 nan 8.270 nan 0.000 0.427 122 M N 1.518 121.168 119.600 0.082 0.000 2.472 122 M HA 0.200 4.683 4.480 0.005 0.000 0.331 122 M C 1.071 177.412 176.300 0.068 0.000 1.170 122 M CA -0.463 54.880 55.300 0.071 0.000 1.009 122 M CB 1.932 34.541 32.600 0.015 0.000 1.672 122 M HN 0.870 nan 8.290 nan 0.000 0.453 123 S N 0.396 116.129 115.700 0.055 0.000 2.428 123 S HA 0.040 4.513 4.470 0.005 0.000 0.230 123 S C 1.432 176.093 174.600 0.102 0.000 1.014 123 S CA 0.939 59.182 58.200 0.072 0.000 0.957 123 S CB -0.400 62.838 63.200 0.063 0.000 0.784 123 S HN 1.187 nan 8.310 nan 0.000 0.499 124 G N 1.256 110.123 108.800 0.112 0.000 2.225 124 G HA2 -0.297 3.666 3.960 0.005 0.000 0.254 124 G HA3 -0.297 3.666 3.960 0.005 0.000 0.254 124 G C 0.244 175.250 174.900 0.176 0.000 0.988 124 G CA 0.250 45.478 45.100 0.212 0.000 0.625 124 G HN 0.627 nan 8.290 nan 0.000 0.527 125 N N 0.177 118.947 118.700 0.117 0.000 2.285 125 N HA 0.291 5.035 4.740 0.005 0.000 0.262 125 N C 2.267 177.838 175.510 0.102 0.000 1.299 125 N CA 0.676 53.787 53.050 0.101 0.000 0.930 125 N CB 0.834 39.368 38.487 0.079 0.000 1.157 125 N HN 0.685 nan 8.380 nan 0.000 0.532 126 V N -1.724 118.238 119.914 0.079 0.000 3.078 126 V HA -0.090 4.033 4.120 0.005 0.000 0.265 126 V C 1.882 178.064 176.094 0.148 0.000 1.122 126 V CA 1.957 64.302 62.300 0.076 0.000 1.141 126 V CB -1.514 30.310 31.823 0.001 0.000 0.735 126 V HN 0.763 nan 8.190 nan 0.000 0.498 127 T N -3.086 111.572 114.554 0.174 0.000 3.023 127 T HA -0.105 4.248 4.350 0.005 0.000 0.266 127 T C 1.735 176.583 174.700 0.245 0.000 1.093 127 T CA 1.434 63.754 62.100 0.367 0.000 1.129 127 T CB -0.701 68.282 68.868 0.190 0.000 0.899 127 T HN 0.497 nan 8.240 nan 0.000 0.491 128 T N 3.027 117.617 114.554 0.060 0.000 2.720 128 T HA -0.026 4.327 4.350 0.005 0.000 0.268 128 T C -0.584 173.957 174.700 -0.265 0.000 1.037 128 T CA 1.370 63.380 62.100 -0.149 0.000 1.144 128 T CB -1.262 67.439 68.868 -0.277 0.000 0.864 128 T HN 0.398 nan 8.240 nan 0.000 0.444 129 P HA 0.008 nan 4.420 nan 0.000 0.215 129 P C 1.469 178.701 177.300 -0.113 0.000 1.153 129 P CA 0.917 63.987 63.100 -0.049 0.000 0.853 129 P CB -0.164 31.566 31.700 0.051 0.000 0.788 130 I N -1.372 119.094 120.570 -0.173 0.000 2.252 130 I HA -0.168 4.005 4.170 0.005 0.000 0.245 130 I C 2.111 178.121 176.117 -0.179 0.000 1.102 130 I CA 1.313 62.449 61.300 -0.272 0.000 1.385 130 I CB -0.788 36.773 38.000 -0.731 0.000 1.064 130 I HN -0.158 nan 8.210 nan 0.000 0.414 131 V N 1.425 121.266 119.914 -0.122 0.000 2.343 131 V HA -0.280 3.843 4.120 0.005 0.000 0.247 131 V C 2.793 178.631 176.094 -0.426 0.000 1.051 131 V CA 1.955 64.118 62.300 -0.228 0.000 1.036 131 V CB -1.033 30.698 31.823 -0.153 0.000 0.654 131 V HN 0.484 nan 8.190 nan 0.000 0.451 132 A N -0.269 122.351 122.820 -0.332 0.000 1.972 132 A HA -0.178 4.145 4.320 0.005 0.000 0.219 132 A C 2.141 179.375 177.584 -0.584 0.000 1.169 132 A CA 1.956 53.748 52.037 -0.408 0.000 0.635 132 A CB -0.478 18.270 19.000 -0.421 0.000 0.810 132 A HN 0.467 nan 8.150 nan 0.000 0.446 133 L N -0.547 120.497 121.223 -0.298 0.000 2.156 133 L HA 0.090 4.433 4.340 0.005 0.000 0.208 133 L C 2.579 179.291 176.870 -0.263 0.000 1.095 133 L CA 1.816 56.601 54.840 -0.093 0.000 0.770 133 L CB -0.707 41.329 42.059 -0.039 0.000 0.914 133 L HN 0.310 nan 8.230 nan 0.000 0.439 134 A N -1.119 121.462 122.820 -0.399 0.000 1.933 134 A HA -0.260 4.063 4.320 0.005 0.000 0.218 134 A C 2.102 179.386 177.584 -0.501 0.000 1.175 134 A CA 1.979 53.684 52.037 -0.554 0.000 0.628 134 A CB -1.052 17.919 19.000 -0.050 0.000 0.814 134 A HN 0.705 nan 8.150 nan 0.000 0.444 135 H N -3.349 115.588 119.070 -0.221 0.000 2.428 135 H HA -0.089 4.470 4.556 0.006 0.000 0.296 135 H C 1.943 177.079 175.328 -0.321 0.000 1.062 135 H CA 1.456 57.303 56.048 -0.336 0.000 1.350 135 H CB -0.155 29.153 29.762 -0.757 0.000 1.403 135 H HN 0.711 nan 8.280 nan 0.000 0.533 136 Y N 1.524 121.793 120.300 -0.053 0.000 2.145 136 Y HA -0.207 4.347 4.550 0.007 0.000 0.286 136 Y C 1.940 177.779 175.900 -0.102 0.000 1.145 136 Y CA 1.292 59.516 58.100 0.207 0.000 1.148 136 Y CB -0.477 38.239 38.460 0.426 0.000 0.981 136 Y HN 0.059 nan 8.280 nan 0.000 0.507 137 L N -1.525 119.353 121.223 -0.576 0.000 2.056 137 L HA -0.191 4.153 4.340 0.005 0.000 0.207 137 L C 1.624 177.950 176.870 -0.908 0.000 1.078 137 L CA 1.212 55.418 54.840 -1.056 0.000 0.749 137 L CB -0.462 40.447 42.059 -1.918 0.000 0.901 137 L HN 0.408 nan 8.230 nan 0.000 0.433 138 W N -1.817 119.249 121.300 -0.391 0.000 2.555 138 W HA 0.343 5.004 4.660 0.002 0.000 0.324 138 W C 1.825 178.188 176.519 -0.260 0.000 0.973 138 W CA 0.314 57.364 57.345 -0.493 0.000 1.481 138 W CB -0.661 28.187 29.460 -1.021 0.000 1.064 138 W HN 0.025 nan 8.180 nan 0.000 0.543 139 G N 0.892 109.711 108.800 0.033 0.000 2.744 139 G HA2 -0.181 3.782 3.960 0.005 0.000 0.211 139 G HA3 -0.181 3.782 3.960 0.005 0.000 0.211 139 G C 0.690 175.637 174.900 0.077 0.000 1.143 139 G CA 0.593 45.806 45.100 0.187 0.000 0.788 139 G HN 0.291 nan 8.290 nan 0.000 0.534 140 N N -1.275 117.447 118.700 0.037 0.000 2.721 140 N HA -0.185 4.558 4.740 0.005 0.000 0.249 140 N C 1.351 176.896 175.510 0.059 0.000 1.072 140 N CA 1.254 54.326 53.050 0.037 0.000 0.710 140 N CB -1.086 37.431 38.487 0.050 0.000 0.993 140 N HN 0.861 nan 8.380 nan 0.000 0.547 141 G N -2.391 106.467 108.800 0.097 0.000 2.179 141 G HA2 -0.190 3.773 3.960 0.005 0.000 0.260 141 G HA3 -0.190 3.773 3.960 0.005 0.000 0.260 141 G C 0.324 175.309 174.900 0.142 0.000 0.977 141 G CA 0.459 45.660 45.100 0.169 0.000 0.641 141 G HN 1.190 nan 8.290 nan 0.000 0.533 142 A N 0.224 123.070 122.820 0.043 0.000 2.520 142 A HA 0.508 4.831 4.320 0.005 0.000 0.245 142 A C 0.630 178.210 177.584 -0.007 0.000 1.072 142 A CA 0.892 52.926 52.037 -0.005 0.000 0.761 142 A CB 0.219 19.185 19.000 -0.056 0.000 1.004 142 A HN 0.731 nan 8.150 nan 0.000 0.499 143 E N 1.368 121.595 120.200 0.046 0.000 2.398 143 E HA 0.223 4.576 4.350 0.005 0.000 0.263 143 E C 0.051 176.652 176.600 0.003 0.000 1.046 143 E CA -0.148 56.312 56.400 0.101 0.000 0.908 143 E CB 0.413 30.160 29.700 0.079 0.000 0.963 143 E HN 0.620 nan 8.360 nan 0.000 0.431 144 R N 1.094 121.645 120.500 0.086 0.000 3.018 144 R HA 0.543 4.886 4.340 0.005 0.000 0.243 144 R C -0.823 175.540 176.300 0.106 0.000 1.315 144 R CA -0.788 55.304 56.100 -0.012 0.000 1.039 144 R CB 1.385 31.643 30.300 -0.070 0.000 1.315 144 R HN 0.706 nan 8.270 nan 0.000 0.492 145 S N -1.461 114.300 115.700 0.100 0.000 2.570 145 S HA 0.644 5.117 4.470 0.005 0.000 0.270 145 S C -1.255 173.445 174.600 0.166 0.000 1.149 145 S CA -0.797 57.488 58.200 0.142 0.000 0.837 145 S CB 1.866 65.121 63.200 0.091 0.000 1.124 145 S HN 0.390 nan 8.310 nan 0.000 0.465 146 V N 1.742 121.781 119.914 0.208 0.000 2.808 146 V HA 0.540 4.663 4.120 0.005 0.000 0.308 146 V C -1.039 175.162 176.094 0.178 0.000 1.099 146 V CA -0.769 61.655 62.300 0.207 0.000 0.920 146 V CB 1.882 33.896 31.823 0.319 0.000 1.014 146 V HN 1.090 nan 8.190 nan 0.000 0.425 147 N N 4.412 123.196 118.700 0.140 0.000 2.513 147 N HA 0.124 4.867 4.740 0.005 0.000 0.268 147 N C 1.092 176.681 175.510 0.131 0.000 1.180 147 N CA 0.210 53.332 53.050 0.120 0.000 0.948 147 N CB 1.441 39.987 38.487 0.098 0.000 1.083 147 N HN 0.913 nan 8.380 nan 0.000 0.455 148 I N 3.421 124.063 120.570 0.119 0.000 2.530 148 I HA -0.260 3.913 4.170 0.005 0.000 0.257 148 I C 1.833 178.015 176.117 0.109 0.000 1.179 148 I CA 1.122 62.489 61.300 0.111 0.000 1.440 148 I CB 0.042 38.097 38.000 0.092 0.000 1.087 148 I HN 0.673 nan 8.210 nan 0.000 0.440 149 A N 0.240 123.125 122.820 0.108 0.000 2.119 149 A HA -0.107 4.216 4.320 0.005 0.000 0.217 149 A C 1.609 179.261 177.584 0.114 0.000 1.153 149 A CA 1.235 53.337 52.037 0.108 0.000 0.692 149 A CB -0.404 18.658 19.000 0.104 0.000 0.799 149 A HN 0.519 nan 8.150 nan 0.000 0.458 150 N N -0.338 118.436 118.700 0.123 0.000 2.205 150 N HA 0.128 4.871 4.740 0.005 0.000 0.201 150 N C 0.967 176.571 175.510 0.156 0.000 1.128 150 N CA 0.509 53.638 53.050 0.133 0.000 0.867 150 N CB 0.334 38.899 38.487 0.130 0.000 0.996 150 N HN 0.772 nan 8.380 nan 0.000 0.503 151 I N -3.480 117.182 120.570 0.154 0.000 3.904 151 I HA 0.416 4.589 4.170 0.005 0.000 0.333 151 I C 0.806 177.013 176.117 0.151 0.000 1.361 151 I CA -0.287 61.106 61.300 0.154 0.000 1.116 151 I CB -0.168 37.898 38.000 0.110 0.000 1.028 151 I HN -0.097 nan 8.210 nan 0.000 0.398 152 G N 2.531 111.430 108.800 0.165 0.000 2.273 152 G HA2 -0.256 3.707 3.960 0.005 0.000 0.280 152 G HA3 -0.256 3.707 3.960 0.005 0.000 0.280 152 G C 0.063 175.143 174.900 0.300 0.000 1.047 152 G CA 0.049 45.268 45.100 0.198 0.000 0.869 152 G HN 0.482 nan 8.290 nan 0.000 0.502 153 L N -0.546 120.828 121.223 0.252 0.000 2.540 153 L HA 0.186 4.529 4.340 0.005 0.000 0.276 153 L C 0.939 177.942 176.870 0.221 0.000 1.212 153 L CA 0.751 55.772 54.840 0.303 0.000 0.893 153 L CB 0.490 42.627 42.059 0.130 0.000 1.138 153 L HN 0.175 nan 8.230 nan 0.000 0.491 154 K N 4.899 125.379 120.400 0.133 0.000 2.507 154 K HA 0.461 4.784 4.320 0.005 0.000 0.253 154 K C -1.041 175.502 176.600 -0.094 0.000 0.969 154 K CA -0.696 55.499 56.287 -0.153 0.000 0.908 154 K CB 1.652 33.827 32.500 -0.541 0.000 1.127 154 K HN 0.328 nan 8.250 nan 0.000 0.437 155 I N 2.259 122.835 120.570 0.010 0.000 2.331 155 I HA 0.173 4.346 4.170 0.005 0.000 0.292 155 I C 0.141 176.279 176.117 0.035 0.000 0.998 155 I CA -0.532 60.800 61.300 0.053 0.000 1.267 155 I CB 1.405 39.454 38.000 0.082 0.000 1.386 155 I HN 0.414 nan 8.210 nan 0.000 0.476 156 S N 8.647 124.351 115.700 0.007 0.000 2.488 156 S HA 0.298 4.771 4.470 0.005 0.000 0.310 156 S C -1.695 172.822 174.600 -0.137 0.000 1.093 156 S CA -1.029 57.168 58.200 -0.004 0.000 1.129 156 S CB 1.151 64.348 63.200 -0.005 0.000 0.989 156 S HN 0.424 nan 8.310 nan 0.000 0.479 157 P HA -0.120 nan 4.420 nan 0.000 0.217 157 P C 1.481 178.457 177.300 -0.540 0.000 1.148 157 P CA 1.012 63.831 63.100 -0.468 0.000 0.828 157 P CB 0.051 31.459 31.700 -0.488 0.000 0.783 158 M N -1.070 118.300 119.600 -0.382 0.000 2.446 158 M HA -0.110 4.373 4.480 0.005 0.000 0.263 158 M C 1.223 177.384 176.300 -0.231 0.000 1.066 158 M CA 1.533 56.646 55.300 -0.312 0.000 1.087 158 M CB -0.984 31.571 32.600 -0.075 0.000 1.406 158 M HN -0.001 nan 8.290 nan 0.000 0.459 159 K N -0.419 119.854 120.400 -0.213 0.000 2.387 159 K HA 0.309 4.632 4.320 0.005 0.000 0.198 159 K C 0.234 176.695 176.600 -0.231 0.000 1.022 159 K CA 0.096 56.287 56.287 -0.160 0.000 1.128 159 K CB 0.668 33.126 32.500 -0.071 0.000 0.853 159 K HN 0.266 nan 8.250 nan 0.000 0.523 160 I N 0.655 120.995 120.570 -0.382 0.000 3.067 160 I HA 0.053 4.226 4.170 0.005 0.000 0.312 160 I C 0.936 176.833 176.117 -0.366 0.000 1.073 160 I CA -0.976 60.047 61.300 -0.461 0.000 1.016 160 I CB 1.442 38.942 38.000 -0.833 0.000 1.227 160 I HN -0.035 nan 8.210 nan 0.000 0.456 161 N N 1.290 119.816 118.700 -0.289 0.000 2.666 161 N HA -0.163 4.580 4.740 0.005 0.000 0.194 161 N C 1.024 176.343 175.510 -0.318 0.000 1.220 161 N CA 0.938 53.840 53.050 -0.248 0.000 0.928 161 N CB -0.252 38.137 38.487 -0.163 0.000 0.997 161 N HN 0.551 nan 8.380 nan 0.000 0.447 162 Q N 0.289 119.822 119.800 -0.445 0.000 2.170 162 Q HA 0.043 4.386 4.340 0.005 0.000 0.203 162 Q C 1.903 177.592 176.000 -0.519 0.000 0.976 162 Q CA 1.105 56.585 55.803 -0.539 0.000 0.858 162 Q CB -0.179 28.104 28.738 -0.759 0.000 0.907 162 Q HN 0.545 nan 8.270 nan 0.000 0.433 163 I N 0.277 120.581 120.570 -0.444 0.000 2.194 163 I HA -0.369 3.804 4.170 0.005 0.000 0.246 163 I C 1.466 177.411 176.117 -0.288 0.000 1.093 163 I CA 1.212 62.301 61.300 -0.352 0.000 1.355 163 I CB 0.086 37.933 38.000 -0.255 0.000 1.046 163 I HN 0.142 nan 8.210 nan 0.000 0.413 164 K N 0.798 121.044 120.400 -0.257 0.000 2.032 164 K HA -0.192 4.131 4.320 0.005 0.000 0.209 164 K C 1.656 178.104 176.600 -0.254 0.000 1.048 164 K CA 1.700 57.861 56.287 -0.209 0.000 0.927 164 K CB -0.970 31.429 32.500 -0.168 0.000 0.712 164 K HN 0.432 nan 8.250 nan 0.000 0.441 165 D N 0.488 120.680 120.400 -0.348 0.000 2.117 165 D HA -0.067 4.576 4.640 0.005 0.000 0.198 165 D C 2.172 178.176 176.300 -0.493 0.000 0.982 165 D CA 0.752 54.447 54.000 -0.508 0.000 0.828 165 D CB -0.282 40.082 40.800 -0.727 0.000 0.967 165 D HN 0.158 nan 8.370 nan 0.000 0.464 166 I N 1.510 121.818 120.570 -0.435 0.000 2.110 166 I HA -0.163 4.010 4.170 0.005 0.000 0.236 166 I C 1.843 177.844 176.117 -0.194 0.000 1.068 166 I CA 0.502 61.600 61.300 -0.337 0.000 1.333 166 I CB -0.648 37.063 38.000 -0.482 0.000 1.054 166 I HN -0.032 nan 8.210 nan 0.000 0.402 167 I N 0.801 121.262 120.570 -0.182 0.000 2.993 167 I HA 0.033 4.206 4.170 0.005 0.000 0.286 167 I C 0.840 176.898 176.117 -0.099 0.000 1.215 167 I CA -0.439 60.796 61.300 -0.109 0.000 1.393 167 I CB -0.443 37.496 38.000 -0.102 0.000 1.371 167 I HN 0.130 nan 8.210 nan 0.000 0.602 168 K N 4.312 124.676 120.400 -0.060 0.000 2.258 168 K HA 0.148 4.471 4.320 0.005 0.000 0.266 168 K C 1.443 178.007 176.600 -0.061 0.000 1.204 168 K CA 1.079 57.337 56.287 -0.048 0.000 1.206 168 K CB -0.550 31.933 32.500 -0.028 0.000 0.854 168 K HN 0.890 nan 8.250 nan 0.000 0.453 169 S N 3.070 118.724 115.700 -0.076 0.000 2.337 169 S HA -0.368 4.105 4.470 0.005 0.000 0.399 169 S C 1.651 176.223 174.600 -0.047 0.000 1.134 169 S CA 2.282 60.437 58.200 -0.075 0.000 2.090 169 S CB -1.019 62.095 63.200 -0.143 0.000 1.665 169 S HN 1.063 nan 8.310 nan 0.000 0.502 170 G N -0.318 108.446 108.800 -0.060 0.000 2.175 170 G HA2 -0.279 3.684 3.960 0.005 0.000 0.265 170 G HA3 -0.279 3.684 3.960 0.005 0.000 0.265 170 G C 0.235 175.147 174.900 0.020 0.000 0.979 170 G CA 0.562 45.652 45.100 -0.016 0.000 0.663 170 G HN 1.108 nan 8.290 nan 0.000 0.533 171 V N 0.133 120.054 119.914 0.012 0.000 2.843 171 V HA 0.530 4.653 4.120 0.005 0.000 0.305 171 V C 0.653 176.911 176.094 0.272 0.000 1.065 171 V CA 0.059 62.438 62.300 0.133 0.000 1.116 171 V CB 1.589 33.511 31.823 0.165 0.000 0.968 171 V HN 0.435 nan 8.190 nan 0.000 0.487 172 V N 6.553 126.658 119.914 0.319 0.000 2.628 172 V HA 1.006 5.129 4.120 0.005 0.000 0.306 172 V C 0.609 176.844 176.094 0.234 0.000 1.045 172 V CA 0.715 63.195 62.300 0.299 0.000 0.905 172 V CB 0.973 32.887 31.823 0.152 0.000 0.997 172 V HN 1.443 nan 8.190 nan 0.000 0.436 173 G N 3.685 112.599 108.800 0.190 0.000 2.247 173 G HA2 0.125 4.088 3.960 0.005 0.000 0.229 173 G HA3 0.125 4.088 3.960 0.005 0.000 0.229 173 G C -0.597 174.165 174.900 -0.231 0.000 1.345 173 G CA -0.113 44.912 45.100 -0.125 0.000 1.100 173 G HN 0.649 nan 8.290 nan 0.000 0.473 174 T N 1.231 115.470 114.554 -0.525 0.000 2.809 174 T HA 0.646 4.999 4.350 0.005 0.000 0.284 174 T C -1.219 173.182 174.700 -0.498 0.000 0.992 174 T CA -0.023 61.909 62.100 -0.280 0.000 0.957 174 T CB 0.736 69.535 68.868 -0.115 0.000 0.942 174 T HN 0.454 nan 8.240 nan 0.000 0.439 175 F N 4.846 124.831 119.950 0.058 0.000 2.427 175 F HA 0.403 4.933 4.527 0.005 0.000 0.348 175 F C -2.072 173.770 175.800 0.071 0.000 1.125 175 F CA -2.771 55.258 58.000 0.048 0.000 0.989 175 F CB 1.548 40.564 39.000 0.027 0.000 1.165 175 F HN 0.267 nan 8.300 nan 0.000 0.442 176 P HA 0.077 nan 4.420 nan 0.000 0.268 176 P C -0.645 176.766 177.300 0.185 0.000 1.204 176 P CA 0.092 63.288 63.100 0.158 0.000 0.768 176 P CB 1.705 33.465 31.700 0.099 0.000 0.842 177 V N 2.519 122.559 119.914 0.210 0.000 2.680 177 V HA 0.547 4.670 4.120 0.005 0.000 0.309 177 V C 0.100 176.287 176.094 0.155 0.000 1.052 177 V CA -0.285 62.112 62.300 0.163 0.000 0.908 177 V CB 1.947 33.873 31.823 0.171 0.000 1.001 177 V HN 0.703 nan 8.190 nan 0.000 0.431 178 S N 2.752 118.512 115.700 0.100 0.000 2.536 178 S HA 0.623 5.096 4.470 0.005 0.000 0.246 178 S C -0.849 173.802 174.600 0.086 0.000 1.077 178 S CA -0.203 58.063 58.200 0.109 0.000 1.091 178 S CB 1.205 64.461 63.200 0.093 0.000 1.148 178 S HN 0.962 nan 8.310 nan 0.000 0.447 179 T N 2.980 117.600 114.554 0.110 0.000 2.792 179 T HA 0.644 4.998 4.350 0.005 0.000 0.303 179 T C -1.842 172.959 174.700 0.168 0.000 1.310 179 T CA -0.744 61.411 62.100 0.092 0.000 1.007 179 T CB 1.427 70.307 68.868 0.019 0.000 1.335 179 T HN 0.815 nan 8.240 nan 0.000 0.504 180 K N 1.421 121.873 120.400 0.085 0.000 2.267 180 K HA 0.856 5.179 4.320 0.005 0.000 0.246 180 K C -1.243 175.449 176.600 0.153 0.000 0.954 180 K CA -0.863 55.429 56.287 0.008 0.000 0.824 180 K CB 1.582 33.806 32.500 -0.460 0.000 1.167 180 K HN 0.568 nan 8.250 nan 0.000 0.431 181 F N -2.387 117.504 119.950 -0.100 0.000 2.628 181 F HA 0.348 4.879 4.527 0.006 0.000 0.309 181 F C -0.930 174.868 175.800 -0.003 0.000 1.108 181 F CA -1.172 56.790 58.000 -0.062 0.000 0.971 181 F CB 1.509 40.485 39.000 -0.041 0.000 1.279 181 F HN 0.383 nan 8.300 nan 0.000 0.441 182 T N 1.411 116.008 114.554 0.071 0.000 2.930 182 T HA 0.168 4.521 4.350 0.005 0.000 0.306 182 T C -1.164 173.631 174.700 0.159 0.000 1.045 182 T CA 0.496 62.617 62.100 0.036 0.000 1.134 182 T CB -0.049 68.837 68.868 0.030 0.000 0.961 182 T HN 0.752 nan 8.240 nan 0.000 0.545 183 H N 1.082 120.134 119.070 -0.030 0.000 3.078 183 H HA 0.518 5.077 4.556 0.005 0.000 0.319 183 H C -0.547 174.791 175.328 0.017 0.000 0.995 183 H CA -0.568 55.517 56.048 0.063 0.000 1.417 183 H CB 0.511 30.278 29.762 0.009 0.000 1.598 183 H HN 0.688 nan 8.280 nan 0.000 0.515 184 A N 4.203 126.871 122.820 -0.253 0.000 2.805 184 A HA 0.153 4.476 4.320 0.005 0.000 0.301 184 A C 1.633 179.004 177.584 -0.354 0.000 1.557 184 A CA 0.201 52.101 52.037 -0.229 0.000 1.254 184 A CB -0.910 18.011 19.000 -0.132 0.000 1.114 184 A HN 0.951 nan 8.150 nan 0.000 0.553 185 T N -0.158 114.177 114.554 -0.364 0.000 2.803 185 T HA -0.141 4.212 4.350 0.005 0.000 0.269 185 T C 1.798 176.100 174.700 -0.665 0.000 1.052 185 T CA 1.720 63.500 62.100 -0.534 0.000 1.136 185 T CB -0.430 68.239 68.868 -0.331 0.000 0.864 185 T HN 0.653 nan 8.240 nan 0.000 0.467 186 G N 1.131 109.707 108.800 -0.375 0.000 2.470 186 G HA2 -0.124 3.839 3.960 0.005 0.000 0.220 186 G HA3 -0.124 3.839 3.960 0.005 0.000 0.220 186 G C 1.183 175.953 174.900 -0.216 0.000 1.121 186 G CA 0.727 45.664 45.100 -0.271 0.000 0.766 186 G HN 0.462 nan 8.290 nan 0.000 0.553 187 D N -0.679 119.610 120.400 -0.185 0.000 2.218 187 D HA -0.090 4.553 4.640 0.005 0.000 0.204 187 D C 1.716 178.045 176.300 0.048 0.000 0.976 187 D CA 1.301 55.280 54.000 -0.035 0.000 0.853 187 D CB -0.060 40.766 40.800 0.042 0.000 0.939 187 D HN 0.733 nan 8.370 nan 0.000 0.481 188 Y N -3.493 116.777 120.300 -0.050 0.000 2.515 188 Y HA 0.360 4.913 4.550 0.005 0.000 0.267 188 Y C -0.084 175.818 175.900 0.004 0.000 1.058 188 Y CA -0.770 57.322 58.100 -0.013 0.000 1.231 188 Y CB 0.101 38.564 38.460 0.005 0.000 1.350 188 Y HN -0.285 nan 8.280 nan 0.000 0.554 189 N N 1.625 119.933 118.700 -0.654 0.000 2.626 189 N HA 0.161 4.904 4.740 0.005 0.000 0.249 189 N C 0.256 175.621 175.510 -0.243 0.000 1.021 189 N CA -0.110 52.702 53.050 -0.396 0.000 0.886 189 N CB 2.082 40.247 38.487 -0.538 0.000 1.149 189 N HN 0.225 nan 8.380 nan 0.000 0.517 190 V N 4.968 124.816 119.914 -0.110 0.000 2.809 190 V HA -0.076 4.047 4.120 0.005 0.000 0.256 190 V C 1.734 177.807 176.094 -0.035 0.000 1.080 190 V CA 1.094 63.350 62.300 -0.074 0.000 1.102 190 V CB -0.330 31.472 31.823 -0.036 0.000 0.705 190 V HN 0.563 nan 8.190 nan 0.000 0.475 191 I N 0.103 120.672 120.570 -0.001 0.000 2.206 191 I HA -0.111 4.062 4.170 0.005 0.000 0.239 191 I C 2.529 178.728 176.117 0.137 0.000 1.078 191 I CA 2.105 63.463 61.300 0.096 0.000 1.367 191 I CB -1.732 36.339 38.000 0.120 0.000 1.078 191 I HN 0.278 nan 8.210 nan 0.000 0.413 192 T N 0.863 115.413 114.554 -0.007 0.000 2.821 192 T HA -0.078 4.275 4.350 0.005 0.000 0.267 192 T C 1.918 176.386 174.700 -0.386 0.000 1.046 192 T CA 1.328 63.280 62.100 -0.247 0.000 1.139 192 T CB -0.693 68.055 68.868 -0.201 0.000 0.871 192 T HN 0.520 nan 8.240 nan 0.000 0.454 193 G N 1.299 109.942 108.800 -0.261 0.000 2.442 193 G HA2 -0.129 3.834 3.960 0.005 0.000 0.219 193 G HA3 -0.129 3.834 3.960 0.005 0.000 0.219 193 G C 1.825 176.639 174.900 -0.142 0.000 1.141 193 G CA 0.971 45.931 45.100 -0.234 0.000 0.763 193 G HN 0.581 nan 8.290 nan 0.000 0.554 194 A N 0.351 123.145 122.820 -0.043 0.000 1.908 194 A HA -0.013 4.310 4.320 0.005 0.000 0.218 194 A C 2.171 179.831 177.584 0.127 0.000 1.181 194 A CA 1.983 54.042 52.037 0.036 0.000 0.627 194 A CB -0.513 18.548 19.000 0.102 0.000 0.818 194 A HN 0.915 nan 8.150 nan 0.000 0.445 195 Y N -4.327 116.040 120.300 0.111 0.000 2.467 195 Y HA 0.540 5.093 4.550 0.004 0.000 0.259 195 Y C 1.433 177.479 175.900 0.243 0.000 1.084 195 Y CA -0.150 58.147 58.100 0.328 0.000 1.275 195 Y CB 0.148 38.882 38.460 0.457 0.000 1.208 195 Y HN 0.026 nan 8.280 nan 0.000 0.511 196 L N 0.315 121.206 121.223 -0.554 0.000 2.425 196 L HA 0.405 4.748 4.340 0.005 0.000 0.215 196 L C 1.904 178.565 176.870 -0.349 0.000 1.065 196 L CA 0.601 55.174 54.840 -0.446 0.000 0.842 196 L CB -0.320 41.358 42.059 -0.633 0.000 1.033 196 L HN 0.561 nan 8.230 nan 0.000 0.474 197 G N 1.202 109.823 108.800 -0.298 0.000 2.651 197 G HA2 -0.337 3.626 3.960 0.005 0.000 0.315 197 G HA3 -0.337 3.626 3.960 0.005 0.000 0.315 197 G C 0.084 174.833 174.900 -0.251 0.000 1.258 197 G CA 0.223 45.189 45.100 -0.225 0.000 1.002 197 G HN 0.364 nan 8.290 nan 0.000 0.551 198 N N 1.978 120.558 118.700 -0.199 0.000 2.458 198 N HA 0.534 5.277 4.740 0.005 0.000 0.270 198 N C 0.549 175.909 175.510 -0.250 0.000 1.102 198 N CA 0.607 53.555 53.050 -0.171 0.000 0.967 198 N CB 0.763 39.192 38.487 -0.097 0.000 1.078 198 N HN 0.845 nan 8.380 nan 0.000 0.471 199 I N -2.246 118.172 120.570 -0.254 0.000 3.067 199 I HA 0.624 4.797 4.170 0.005 0.000 0.312 199 I C -0.514 175.573 176.117 -0.049 0.000 1.073 199 I CA -0.796 60.275 61.300 -0.382 0.000 1.016 199 I CB 2.281 39.899 38.000 -0.638 0.000 1.227 199 I HN 0.055 nan 8.210 nan 0.000 0.456 200 T N 4.157 118.786 114.554 0.125 0.000 2.792 200 T HA 0.614 4.967 4.350 0.005 0.000 0.280 200 T C -0.316 174.355 174.700 -0.049 0.000 0.990 200 T CA -0.412 61.695 62.100 0.011 0.000 0.960 200 T CB 1.281 70.211 68.868 0.103 0.000 0.939 200 T HN 0.352 nan 8.240 nan 0.000 0.439 201 L N 2.586 123.525 121.223 -0.473 0.000 2.334 201 L HA 0.689 5.032 4.340 0.005 0.000 0.272 201 L C -0.065 176.566 176.870 -0.400 0.000 1.020 201 L CA -1.222 53.283 54.840 -0.558 0.000 0.812 201 L CB 1.824 43.187 42.059 -1.160 0.000 1.264 201 L HN 0.416 nan 8.230 nan 0.000 0.439 202 K N 0.791 121.163 120.400 -0.048 0.000 2.244 202 K HA 0.478 4.801 4.320 0.005 0.000 0.260 202 K C -0.851 175.875 176.600 0.209 0.000 0.951 202 K CA -0.220 56.154 56.287 0.145 0.000 0.826 202 K CB 1.905 34.530 32.500 0.209 0.000 1.108 202 K HN 0.490 nan 8.250 nan 0.000 0.433 203 T N 2.977 117.736 114.554 0.341 0.000 2.863 203 T HA 0.458 4.811 4.350 0.005 0.000 0.285 203 T C -1.401 173.453 174.700 0.257 0.000 1.009 203 T CA -0.576 61.725 62.100 0.336 0.000 0.989 203 T CB 0.854 69.996 68.868 0.455 0.000 1.004 203 T HN 0.704 nan 8.240 nan 0.000 0.455 204 E N 1.623 121.953 120.200 0.217 0.000 2.256 204 E HA 0.676 5.029 4.350 0.005 0.000 0.268 204 E C -0.085 176.611 176.600 0.159 0.000 0.877 204 E CA -0.704 55.805 56.400 0.181 0.000 0.757 204 E CB 2.023 31.785 29.700 0.104 0.000 1.183 204 E HN 0.907 nan 8.360 nan 0.000 0.418 205 G N 0.974 109.893 108.800 0.198 0.000 2.450 205 G HA2 0.332 4.295 3.960 0.005 0.000 0.273 205 G HA3 0.332 4.295 3.960 0.005 0.000 0.273 205 G C -1.226 173.738 174.900 0.107 0.000 1.221 205 G CA -0.542 44.556 45.100 -0.005 0.000 0.900 205 G HN 0.316 nan 8.290 nan 0.000 0.483 206 T N 0.965 115.506 114.554 -0.021 0.000 2.847 206 T HA 0.497 4.850 4.350 0.005 0.000 0.291 206 T C -1.097 173.740 174.700 0.228 0.000 0.998 206 T CA -0.219 61.952 62.100 0.117 0.000 0.967 206 T CB 1.509 70.404 68.868 0.045 0.000 0.954 206 T HN 0.578 nan 8.240 nan 0.000 0.441 207 L N 4.399 125.870 121.223 0.413 0.000 2.261 207 L HA 0.503 4.846 4.340 0.005 0.000 0.289 207 L C -0.097 177.027 176.870 0.424 0.000 1.059 207 L CA 0.265 55.377 54.840 0.454 0.000 0.816 207 L CB 0.540 42.773 42.059 0.289 0.000 1.191 207 L HN 0.558 nan 8.230 nan 0.000 0.431 208 T N 6.864 121.631 114.554 0.354 0.000 2.749 208 T HA 0.547 4.900 4.350 0.005 0.000 0.287 208 T C -0.009 174.906 174.700 0.359 0.000 0.970 208 T CA -0.001 62.282 62.100 0.305 0.000 0.980 208 T CB 0.381 69.361 68.868 0.188 0.000 0.924 208 T HN 0.399 nan 8.240 nan 0.000 0.456 209 I N 3.522 124.328 120.570 0.392 0.000 2.354 209 I HA 0.277 4.451 4.170 0.005 0.000 0.286 209 I C 0.920 177.181 176.117 0.240 0.000 1.007 209 I CA -0.604 60.900 61.300 0.339 0.000 1.167 209 I CB 1.355 39.543 38.000 0.313 0.000 1.320 209 I HN 0.637 nan 8.210 nan 0.000 0.458 210 S N 4.555 120.359 115.700 0.174 0.000 2.634 210 S HA 0.472 4.945 4.470 0.005 0.000 0.261 210 S C 1.408 176.068 174.600 0.101 0.000 1.271 210 S CA -0.137 58.130 58.200 0.111 0.000 0.985 210 S CB 1.461 64.705 63.200 0.073 0.000 0.968 210 S HN 0.682 nan 8.310 nan 0.000 0.568 211 A N 1.810 124.672 122.820 0.071 0.000 1.883 211 A HA -0.188 4.135 4.320 0.005 0.000 0.217 211 A C 1.856 179.474 177.584 0.056 0.000 1.186 211 A CA 1.948 54.021 52.037 0.060 0.000 0.624 211 A CB -1.467 17.558 19.000 0.042 0.000 0.822 211 A HN 0.992 nan 8.150 nan 0.000 0.444 212 N N -0.596 118.132 118.700 0.046 0.000 2.501 212 N HA 0.230 4.973 4.740 0.005 0.000 0.195 212 N C 0.986 176.522 175.510 0.043 0.000 1.213 212 N CA 1.278 54.349 53.050 0.035 0.000 0.864 212 N CB -0.519 37.980 38.487 0.018 0.000 0.999 212 N HN 0.901 nan 8.380 nan 0.000 0.454 213 G N -1.179 107.664 108.800 0.073 0.000 2.225 213 G HA2 -0.303 3.660 3.960 0.005 0.000 0.254 213 G HA3 -0.303 3.660 3.960 0.005 0.000 0.254 213 G C 0.003 174.981 174.900 0.129 0.000 0.988 213 G CA 0.326 45.489 45.100 0.105 0.000 0.625 213 G HN 0.470 nan 8.290 nan 0.000 0.527 214 S N 1.797 117.525 115.700 0.048 0.000 2.549 214 S HA 0.474 4.947 4.470 0.005 0.000 0.286 214 S C 0.247 174.883 174.600 0.059 0.000 1.314 214 S CA 0.505 58.673 58.200 -0.054 0.000 1.062 214 S CB 0.122 63.280 63.200 -0.071 0.000 0.865 214 S HN 0.688 nan 8.310 nan 0.000 0.498 215 W N 1.205 122.527 121.300 0.036 0.000 2.864 215 W HA 0.638 5.301 4.660 0.005 0.000 0.343 215 W C -0.897 175.661 176.519 0.065 0.000 1.109 215 W CA -1.125 56.255 57.345 0.057 0.000 1.192 215 W CB 0.804 30.290 29.460 0.043 0.000 1.426 215 W HN 0.582 nan 8.180 nan 0.000 0.529 216 T N 0.005 114.824 114.554 0.441 0.000 2.861 216 T HA 0.443 4.796 4.350 0.005 0.000 0.287 216 T C -1.772 173.253 174.700 0.542 0.000 1.003 216 T CA -0.483 61.839 62.100 0.370 0.000 0.977 216 T CB 2.348 71.306 68.868 0.151 0.000 0.996 216 T HN 0.416 nan 8.240 nan 0.000 0.448 217 Y N 3.369 123.923 120.300 0.423 0.000 2.356 217 Y HA 0.533 5.086 4.550 0.005 0.000 0.334 217 Y C -0.527 175.472 175.900 0.165 0.000 0.958 217 Y CA -1.520 56.724 58.100 0.241 0.000 1.196 217 Y CB 1.125 39.677 38.460 0.154 0.000 1.137 217 Y HN 0.808 nan 8.280 nan 0.000 0.485 218 N N 4.213 122.640 118.700 -0.455 0.000 2.469 218 N HA 0.597 5.340 4.740 0.005 0.000 0.253 218 N C -0.721 174.394 175.510 -0.659 0.000 0.970 218 N CA 0.122 52.944 53.050 -0.380 0.000 0.940 218 N CB 1.385 39.791 38.487 -0.136 0.000 1.128 218 N HN 0.984 nan 8.380 nan 0.000 0.503 219 G N 0.636 109.087 108.800 -0.582 0.000 2.687 219 G HA2 0.495 4.458 3.960 0.005 0.000 0.291 219 G HA3 0.495 4.458 3.960 0.005 0.000 0.291 219 G C -1.073 173.727 174.900 -0.166 0.000 1.420 219 G CA -0.534 44.315 45.100 -0.420 0.000 0.796 219 G HN 0.347 nan 8.290 nan 0.000 0.485 220 V N -1.943 117.900 119.914 -0.118 0.000 2.630 220 V HA 0.873 4.996 4.120 0.005 0.000 0.305 220 V C -0.453 175.641 176.094 -0.001 0.000 1.046 220 V CA -0.955 61.229 62.300 -0.195 0.000 0.934 220 V CB 1.413 33.058 31.823 -0.298 0.000 1.003 220 V HN 0.639 nan 8.190 nan 0.000 0.451 221 V N 5.531 125.448 119.914 0.005 0.000 2.487 221 V HA 0.750 4.873 4.120 0.005 0.000 0.298 221 V C 0.073 176.186 176.094 0.032 0.000 1.028 221 V CA -0.584 61.768 62.300 0.086 0.000 0.860 221 V CB 1.576 33.478 31.823 0.132 0.000 0.991 221 V HN 1.232 nan 8.190 nan 0.000 0.427 222 R N 2.086 122.609 120.500 0.038 0.000 2.855 222 R HA 0.762 5.105 4.340 0.005 0.000 0.266 222 R C -0.516 175.806 176.300 0.036 0.000 1.034 222 R CA -0.617 55.502 56.100 0.032 0.000 0.944 222 R CB 1.751 32.066 30.300 0.024 0.000 1.219 222 R HN 0.503 nan 8.270 nan 0.000 0.474 223 S N 0.023 115.760 115.700 0.060 0.000 2.549 223 S HA 0.016 4.489 4.470 0.005 0.000 0.279 223 S C 0.210 174.865 174.600 0.090 0.000 1.321 223 S CA -0.591 57.673 58.200 0.107 0.000 1.054 223 S CB 0.350 63.660 63.200 0.183 0.000 0.899 223 S HN 0.638 nan 8.310 nan 0.000 0.497 224 Y N 3.702 123.998 120.300 -0.007 0.000 2.269 224 Y HA 0.142 4.695 4.550 0.006 0.000 0.294 224 Y C 0.404 176.285 175.900 -0.032 0.000 1.120 224 Y CA 0.867 58.955 58.100 -0.021 0.000 1.159 224 Y CB 0.095 38.532 38.460 -0.038 0.000 1.024 224 Y HN 0.548 nan 8.280 nan 0.000 0.532 225 D N 1.092 121.540 120.400 0.080 0.000 2.304 225 D HA 0.006 4.649 4.640 0.005 0.000 0.250 225 D C 0.458 176.583 176.300 -0.291 0.000 1.107 225 D CA 0.101 53.993 54.000 -0.179 0.000 0.885 225 D CB 1.295 41.908 40.800 -0.312 0.000 1.192 225 D HN 0.280 nan 8.370 nan 0.000 0.436 226 D N 0.695 120.931 120.400 -0.273 0.000 2.144 226 D HA -0.084 4.559 4.640 0.005 0.000 0.199 226 D C 0.606 176.767 176.300 -0.233 0.000 0.984 226 D CA 1.402 55.286 54.000 -0.194 0.000 0.834 226 D CB 0.351 41.063 40.800 -0.146 0.000 0.955 226 D HN 0.537 nan 8.370 nan 0.000 0.465 227 K N -1.757 118.389 120.400 -0.423 0.000 2.555 227 K HA 0.423 4.746 4.320 0.005 0.000 0.279 227 K C -1.599 174.559 176.600 -0.736 0.000 0.986 227 K CA -0.887 55.176 56.287 -0.372 0.000 0.880 227 K CB 1.307 33.738 32.500 -0.115 0.000 1.474 227 K HN -0.213 nan 8.250 nan 0.000 0.433 228 Y N 0.099 120.434 120.300 0.058 0.000 2.499 228 Y HA 0.280 4.833 4.550 0.006 0.000 0.347 228 Y C -0.837 175.083 175.900 0.035 0.000 0.987 228 Y CA -0.787 57.336 58.100 0.038 0.000 1.044 228 Y CB 1.949 40.430 38.460 0.036 0.000 1.245 228 Y HN 0.570 nan 8.280 nan 0.000 0.461 229 D N 1.910 122.396 120.400 0.143 0.000 2.308 229 D HA 0.101 4.744 4.640 0.005 0.000 0.251 229 D C -1.005 175.311 176.300 0.027 0.000 1.127 229 D CA 0.028 54.054 54.000 0.044 0.000 0.876 229 D CB 0.563 41.362 40.800 -0.001 0.000 1.176 229 D HN 0.335 nan 8.370 nan 0.000 0.446 230 F N 3.943 123.731 119.950 -0.270 0.000 2.375 230 F HA 0.276 4.805 4.527 0.004 0.000 0.362 230 F C -0.129 175.544 175.800 -0.211 0.000 1.129 230 F CA -0.445 57.392 58.000 -0.272 0.000 1.154 230 F CB -0.045 38.533 39.000 -0.703 0.000 1.205 230 F HN 0.344 nan 8.300 nan 0.000 0.513 231 N N 3.421 121.708 118.700 -0.688 0.000 3.277 231 N HA 0.458 5.201 4.740 0.005 0.000 0.278 231 N C -0.158 174.563 175.510 -1.315 0.000 1.544 231 N CA -0.360 52.264 53.050 -0.710 0.000 0.869 231 N CB 0.619 38.919 38.487 -0.312 0.000 1.584 231 N HN 0.299 nan 8.380 nan 0.000 0.564 232 A N -0.043 122.262 122.820 -0.859 0.000 1.933 232 A HA -0.101 4.222 4.320 0.005 0.000 0.218 232 A C 1.936 179.177 177.584 -0.572 0.000 1.175 232 A CA 2.355 53.947 52.037 -0.742 0.000 0.628 232 A CB -1.451 17.345 19.000 -0.339 0.000 0.814 232 A HN 0.888 nan 8.150 nan 0.000 0.444 233 S N -0.333 115.116 115.700 -0.419 0.000 2.423 233 S HA -0.146 4.327 4.470 0.005 0.000 0.231 233 S C 1.773 176.209 174.600 -0.274 0.000 1.014 233 S CA 1.902 59.940 58.200 -0.271 0.000 0.965 233 S CB -1.010 62.080 63.200 -0.183 0.000 0.785 233 S HN 0.797 nan 8.310 nan 0.000 0.495 234 T N -1.638 112.686 114.554 -0.384 0.000 3.014 234 T HA 0.227 4.580 4.350 0.005 0.000 0.250 234 T C 0.447 175.016 174.700 -0.218 0.000 1.060 234 T CA -0.428 61.516 62.100 -0.260 0.000 1.040 234 T CB -0.792 67.963 68.868 -0.188 0.000 0.971 234 T HN 0.617 nan 8.240 nan 0.000 0.497 235 H N 1.526 120.435 119.070 -0.269 0.000 2.948 235 H HA 0.447 5.005 4.556 0.005 0.000 0.351 235 H C 0.295 175.522 175.328 -0.168 0.000 1.079 235 H CA -0.616 55.293 56.048 -0.232 0.000 1.407 235 H CB 0.510 30.116 29.762 -0.260 0.000 1.373 235 H HN -0.017 nan 8.280 nan 0.000 0.605 236 R N 1.050 121.544 120.500 -0.009 0.000 2.808 236 R HA 0.488 4.831 4.340 0.005 0.000 0.272 236 R C -0.000 176.264 176.300 -0.061 0.000 0.995 236 R CA -0.217 55.847 56.100 -0.060 0.000 0.917 236 R CB 2.135 32.371 30.300 -0.107 0.000 1.217 236 R HN 1.031 nan 8.270 nan 0.000 0.471 237 G N 0.660 109.423 108.800 -0.062 0.000 2.796 237 G HA2 -0.246 3.717 3.960 0.005 0.000 0.571 237 G HA3 -0.246 3.717 3.960 0.005 0.000 0.571 237 G C 0.684 175.558 174.900 -0.043 0.000 1.370 237 G CA -0.089 44.977 45.100 -0.058 0.000 0.856 237 G HN 0.744 nan 8.290 nan 0.000 0.538 238 I N -1.441 119.107 120.570 -0.036 0.000 2.439 238 I HA 0.126 4.299 4.170 0.005 0.000 0.251 238 I C 2.402 178.499 176.117 -0.034 0.000 1.139 238 I CA 1.314 62.596 61.300 -0.029 0.000 1.438 238 I CB -0.274 37.714 38.000 -0.020 0.000 1.085 238 I HN 0.521 nan 8.210 nan 0.000 0.427 239 I N 2.234 122.782 120.570 -0.036 0.000 2.252 239 I HA -0.128 4.045 4.170 0.005 0.000 0.245 239 I C 2.811 178.885 176.117 -0.073 0.000 1.102 239 I CA 1.491 62.765 61.300 -0.044 0.000 1.385 239 I CB -0.917 37.066 38.000 -0.029 0.000 1.064 239 I HN 0.380 nan 8.210 nan 0.000 0.414 240 G N 0.550 109.308 108.800 -0.070 0.000 2.469 240 G HA2 -0.270 3.693 3.960 0.005 0.000 0.219 240 G HA3 -0.270 3.693 3.960 0.005 0.000 0.219 240 G C 1.492 176.348 174.900 -0.075 0.000 1.150 240 G CA 0.830 45.866 45.100 -0.106 0.000 0.763 240 G HN 0.419 nan 8.290 nan 0.000 0.561 241 E N 0.081 120.257 120.200 -0.040 0.000 2.085 241 E HA -0.124 4.229 4.350 0.005 0.000 0.194 241 E C 2.715 179.292 176.600 -0.038 0.000 0.994 241 E CA 1.138 57.521 56.400 -0.028 0.000 0.801 241 E CB -0.171 29.512 29.700 -0.028 0.000 0.743 241 E HN 0.425 nan 8.360 nan 0.000 0.453 242 S N 0.510 116.180 115.700 -0.049 0.000 2.356 242 S HA -0.121 4.352 4.470 0.005 0.000 0.223 242 S C 1.998 176.561 174.600 -0.062 0.000 1.032 242 S CA 0.795 58.969 58.200 -0.044 0.000 1.005 242 S CB -0.213 62.961 63.200 -0.044 0.000 0.867 242 S HN 0.178 nan 8.310 nan 0.000 0.449 243 L N 0.736 121.881 121.223 -0.130 0.000 2.042 243 L HA -0.131 4.213 4.340 0.005 0.000 0.210 243 L C 2.789 179.578 176.870 -0.134 0.000 1.076 243 L CA 1.766 56.483 54.840 -0.205 0.000 0.749 243 L CB -1.325 40.410 42.059 -0.539 0.000 0.893 243 L HN 0.372 nan 8.230 nan 0.000 0.432 244 T N -0.778 113.755 114.554 -0.034 0.000 2.746 244 T HA -0.160 4.193 4.350 0.005 0.000 0.267 244 T C 2.054 176.730 174.700 -0.040 0.000 1.039 244 T CA 1.182 63.303 62.100 0.036 0.000 1.142 244 T CB -0.113 68.783 68.868 0.046 0.000 0.866 244 T HN 0.300 nan 8.240 nan 0.000 0.444 245 R N 0.295 120.774 120.500 -0.035 0.000 2.073 245 R HA 0.109 4.452 4.340 0.005 0.000 0.229 245 R C 2.468 178.747 176.300 -0.036 0.000 1.120 245 R CA 0.903 56.979 56.100 -0.040 0.000 0.967 245 R CB -0.447 29.837 30.300 -0.027 0.000 0.862 245 R HN 0.347 nan 8.270 nan 0.000 0.436 246 L N -0.519 120.715 121.223 0.018 0.000 2.027 246 L HA -0.061 4.282 4.340 0.005 0.000 0.206 246 L C 2.575 179.530 176.870 0.142 0.000 1.074 246 L CA 1.412 56.334 54.840 0.138 0.000 0.745 246 L CB -0.766 41.401 42.059 0.180 0.000 0.898 246 L HN 0.344 nan 8.230 nan 0.000 0.433 247 G N -0.515 108.294 108.800 0.015 0.000 2.462 247 G HA2 -0.248 3.715 3.960 0.005 0.000 0.220 247 G HA3 -0.248 3.715 3.960 0.005 0.000 0.220 247 G C 1.699 176.579 174.900 -0.034 0.000 1.121 247 G CA 0.820 45.837 45.100 -0.138 0.000 0.758 247 G HN 0.477 nan 8.290 nan 0.000 0.559 248 A N 0.186 122.964 122.820 -0.071 0.000 2.014 248 A HA 0.223 4.546 4.320 0.005 0.000 0.218 248 A C 2.367 179.872 177.584 -0.131 0.000 1.163 248 A CA 1.333 53.324 52.037 -0.077 0.000 0.652 248 A CB -0.200 18.747 19.000 -0.088 0.000 0.808 248 A HN 0.396 nan 8.150 nan 0.000 0.449 249 M N -1.881 117.549 119.600 -0.285 0.000 2.435 249 M HA 0.202 4.685 4.480 0.005 0.000 0.265 249 M C -0.701 175.134 176.300 -0.775 0.000 1.104 249 M CA 0.620 55.514 55.300 -0.676 0.000 1.140 249 M CB 0.259 32.158 32.600 -1.169 0.000 1.372 249 M HN 0.311 nan 8.290 nan 0.000 0.456 250 F N -0.910 119.120 119.950 0.133 0.000 2.551 250 F HA 0.375 4.905 4.527 0.004 0.000 0.316 250 F C 0.427 176.314 175.800 0.146 0.000 1.089 250 F CA -1.420 56.656 58.000 0.126 0.000 0.915 250 F CB 1.183 40.243 39.000 0.100 0.000 1.186 250 F HN -0.306 nan 8.300 nan 0.000 0.456 251 S N 0.974 116.803 115.700 0.216 0.000 2.560 251 S HA 0.588 5.061 4.470 0.005 0.000 0.284 251 S C 0.386 174.816 174.600 -0.283 0.000 1.327 251 S CA 0.259 58.473 58.200 0.024 0.000 1.055 251 S CB 0.566 63.779 63.200 0.021 0.000 0.868 251 S HN 1.023 nan 8.310 nan 0.000 0.506 252 G N 1.866 110.298 108.800 -0.613 0.000 2.488 252 G HA2 0.523 4.486 3.960 0.005 0.000 0.301 252 G HA3 0.523 4.486 3.960 0.005 0.000 0.301 252 G C -2.035 172.452 174.900 -0.689 0.000 1.339 252 G CA -0.809 43.577 45.100 -1.190 0.000 0.803 252 G HN 0.510 nan 8.290 nan 0.000 0.482 253 K N 0.692 120.845 120.400 -0.411 0.000 2.378 253 K HA 0.317 4.640 4.320 0.005 0.000 0.252 253 K C -0.491 176.324 176.600 0.358 0.000 0.931 253 K CA -0.771 55.532 56.287 0.027 0.000 0.794 253 K CB 2.619 35.154 32.500 0.059 0.000 1.181 253 K HN 0.575 nan 8.250 nan 0.000 0.425 254 E N 2.980 123.425 120.200 0.409 0.000 2.508 254 E HA -0.084 4.269 4.350 0.005 0.000 0.266 254 E C -1.177 175.655 176.600 0.386 0.000 1.010 254 E CA 0.970 57.599 56.400 0.381 0.000 0.955 254 E CB 0.370 30.184 29.700 0.190 0.000 0.946 254 E HN 0.492 nan 8.360 nan 0.000 0.454 255 Y N -0.594 119.879 120.300 0.288 0.000 2.689 255 Y HA 0.413 4.964 4.550 0.003 0.000 0.333 255 Y C -0.958 175.071 175.900 0.216 0.000 1.208 255 Y CA -1.155 57.061 58.100 0.194 0.000 1.055 255 Y CB 0.700 39.252 38.460 0.154 0.000 1.304 255 Y HN 0.326 nan 8.280 nan 0.000 0.455 256 Q N 1.466 121.431 119.800 0.275 0.000 2.257 256 Q HA 0.711 5.054 4.340 0.005 0.000 0.262 256 Q C -1.325 174.854 176.000 0.299 0.000 0.997 256 Q CA -0.968 54.939 55.803 0.173 0.000 0.873 256 Q CB 2.960 31.760 28.738 0.104 0.000 1.312 256 Q HN 0.646 nan 8.270 nan 0.000 0.450 257 I N 2.379 123.101 120.570 0.254 0.000 2.411 257 I HA 0.247 4.420 4.170 0.005 0.000 0.284 257 I C -0.608 175.653 176.117 0.241 0.000 1.012 257 I CA -0.548 60.946 61.300 0.324 0.000 1.119 257 I CB 1.087 39.351 38.000 0.439 0.000 1.261 257 I HN 0.371 nan 8.210 nan 0.000 0.448 258 L N 6.116 127.442 121.223 0.172 0.000 2.456 258 L HA 0.130 4.473 4.340 0.005 0.000 0.272 258 L C -0.102 176.875 176.870 0.178 0.000 1.189 258 L CA -0.183 54.725 54.840 0.114 0.000 0.846 258 L CB 0.601 42.705 42.059 0.075 0.000 1.111 258 L HN 0.470 nan 8.230 nan 0.000 0.475 259 L N 6.110 127.435 121.223 0.170 0.000 2.581 259 L HA 0.461 4.804 4.340 0.005 0.000 0.241 259 L C -2.248 174.700 176.870 0.129 0.000 1.265 259 L CA -1.617 53.348 54.840 0.209 0.000 0.954 259 L CB 0.370 42.638 42.059 0.348 0.000 1.269 259 L HN 0.264 nan 8.230 nan 0.000 0.475 260 P HA 0.587 nan 4.420 nan 0.000 0.277 260 P C 0.078 177.422 177.300 0.073 0.000 1.271 260 P CA 0.189 63.329 63.100 0.067 0.000 0.795 260 P CB 1.185 32.919 31.700 0.056 0.000 1.101 261 G N -0.813 108.022 108.800 0.058 0.000 2.566 261 G HA2 -0.021 3.942 3.960 0.005 0.000 0.599 261 G HA3 -0.021 3.942 3.960 0.005 0.000 0.599 261 G C -1.545 173.387 174.900 0.053 0.000 1.292 261 G CA -0.459 44.678 45.100 0.062 0.000 0.922 261 G HN 0.787 nan 8.290 nan 0.000 0.514 262 E N -1.002 119.232 120.200 0.056 0.000 2.343 262 E HA 0.607 4.960 4.350 0.005 0.000 0.278 262 E C -0.077 176.552 176.600 0.048 0.000 0.910 262 E CA -0.913 55.497 56.400 0.016 0.000 0.757 262 E CB 1.683 31.372 29.700 -0.020 0.000 1.218 262 E HN 1.052 nan 8.360 nan 0.000 0.435 263 I N -0.171 120.413 120.570 0.023 0.000 2.750 263 I HA 0.571 4.745 4.170 0.005 0.000 0.308 263 I C -0.895 175.215 176.117 -0.012 0.000 1.016 263 I CA -0.992 60.361 61.300 0.089 0.000 1.098 263 I CB 1.585 39.645 38.000 0.100 0.000 1.279 263 I HN 0.475 nan 8.210 nan 0.000 0.454 264 H N 4.728 123.826 119.070 0.046 0.000 2.488 264 H HA 0.613 5.172 4.556 0.005 0.000 0.322 264 H C -0.319 175.027 175.328 0.031 0.000 1.078 264 H CA -0.469 55.595 56.048 0.027 0.000 1.260 264 H CB 1.348 31.119 29.762 0.014 0.000 1.425 264 H HN 0.615 nan 8.280 nan 0.000 0.471 265 I N -0.455 120.169 120.570 0.090 0.000 2.493 265 I HA 0.576 4.749 4.170 0.005 0.000 0.298 265 I C -0.763 175.380 176.117 0.042 0.000 0.998 265 I CA -0.980 60.373 61.300 0.087 0.000 1.137 265 I CB 1.991 40.066 38.000 0.125 0.000 1.310 265 I HN 0.290 nan 8.210 nan 0.000 0.445 266 K N 5.073 125.511 120.400 0.064 0.000 2.572 266 K HA 0.415 4.738 4.320 0.005 0.000 0.244 266 K C -1.148 175.506 176.600 0.089 0.000 0.965 266 K CA -0.542 55.775 56.287 0.049 0.000 0.943 266 K CB 1.438 33.959 32.500 0.034 0.000 1.154 266 K HN 0.558 nan 8.250 nan 0.000 0.447 267 E N 1.008 121.309 120.200 0.168 0.000 2.244 267 E HA 0.494 4.847 4.350 0.005 0.000 0.266 267 E C -0.810 175.903 176.600 0.189 0.000 0.914 267 E CA -0.746 55.792 56.400 0.231 0.000 0.794 267 E CB 2.370 32.319 29.700 0.414 0.000 1.210 267 E HN 0.299 nan 8.360 nan 0.000 0.414 268 S N -0.289 115.322 115.700 -0.149 0.000 2.546 268 S HA 0.795 5.268 4.470 0.005 0.000 0.272 268 S C -0.428 173.436 174.600 -1.226 0.000 1.140 268 S CA -0.678 57.131 58.200 -0.652 0.000 0.920 268 S CB 2.119 65.121 63.200 -0.330 0.000 1.083 268 S HN 0.671 nan 8.310 nan 0.000 0.476 269 G N 1.489 108.933 108.800 -2.259 0.000 2.870 269 G HA2 0.737 4.700 3.960 0.005 0.000 0.299 269 G HA3 0.737 4.700 3.960 0.005 0.000 0.299 269 G C -2.073 172.121 174.900 -1.176 0.000 1.324 269 G CA -0.788 43.419 45.100 -1.489 0.000 0.808 269 G HN 0.510 nan 8.290 nan 0.000 0.535 270 K N 0.413 120.538 120.400 -0.459 0.000 2.482 270 K HA 0.393 4.716 4.320 0.005 0.000 0.251 270 K C 0.062 176.741 176.600 0.132 0.000 0.936 270 K CA -0.783 55.414 56.287 -0.150 0.000 0.791 270 K CB 3.094 35.534 32.500 -0.100 0.000 1.213 270 K HN 0.599 nan 8.250 nan 0.000 0.428 271 R N 0.000 120.647 120.500 0.245 0.000 2.786 271 R HA 0.000 4.343 4.340 0.005 0.000 0.208 271 R CA 0.000 56.231 56.100 0.219 0.000 0.921 271 R CB 0.000 30.398 30.300 0.163 0.000 0.687 271 R HN 0.000 nan 8.270 nan 0.000 0.535