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 3oam_1_D DATA FIRST_RESID 1 DATA SEQUENCE MSFTVVIPAR YQSTRLPGKP LADIGGKPMI QWVYEQAMQA GADRVIIATD DATA SEQUENCE DERVEQAVQA FGGVVCMTSP NHQSGTERLA EVVAKMAIPA DHIVVNVQGD DATA SEQUENCE EPLIPPAIIR QVADNLAACS APMATLAVEI EDEAEVFNPN AVKVITDKSG DATA SEQUENCE YALYFSRATI PWDRDNFAKA DKAIVQPLLR HIGIYAYRAG FINTYLDWQP DATA SEQUENCE SQLEKIECLE QLRVLWHGEK IHVAVALEAP PAGVDTPEDL EVVRRIVAER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.402 176.300 0.170 0.000 1.140 1 M CA 0.000 55.373 55.300 0.121 0.000 0.988 1 M CB 0.000 32.686 32.600 0.143 0.000 1.302 2 S N 4.933 120.722 115.700 0.148 0.000 2.422 2 S HA 0.885 5.448 4.470 0.155 0.000 0.308 2 S C -1.006 173.689 174.600 0.159 0.000 1.097 2 S CA -0.355 57.935 58.200 0.149 0.000 1.099 2 S CB 0.232 63.535 63.200 0.172 0.000 0.976 2 S HN 0.459 nan 8.310 nan 0.000 0.471 3 F N 1.293 121.228 119.950 -0.025 0.000 2.626 3 F HA 0.758 5.379 4.527 0.157 0.000 0.311 3 F C -0.687 175.149 175.800 0.059 0.000 1.088 3 F CA -0.822 57.095 58.000 -0.138 0.000 0.949 3 F CB 1.117 40.046 39.000 -0.118 0.000 1.322 3 F HN 0.252 nan 8.300 nan 0.000 0.461 4 T N 2.232 116.907 114.554 0.201 0.000 2.855 4 T HA 0.634 5.077 4.350 0.155 0.000 0.281 4 T C -0.965 173.853 174.700 0.197 0.000 1.007 4 T CA -0.611 61.590 62.100 0.169 0.000 1.009 4 T CB 1.827 70.881 68.868 0.310 0.000 0.983 4 T HN 0.577 nan 8.240 nan 0.000 0.455 5 V N 3.595 123.565 119.914 0.093 0.000 2.398 5 V HA 0.448 4.661 4.120 0.155 0.000 0.286 5 V C -0.184 175.972 176.094 0.103 0.000 1.026 5 V CA -0.671 61.709 62.300 0.134 0.000 0.868 5 V CB 1.639 33.516 31.823 0.091 0.000 0.982 5 V HN 0.679 nan 8.190 nan 0.000 0.443 6 V N 6.618 126.616 119.914 0.139 0.000 2.398 6 V HA 0.502 4.715 4.120 0.155 0.000 0.286 6 V C -0.183 175.989 176.094 0.130 0.000 1.026 6 V CA -0.375 61.999 62.300 0.124 0.000 0.868 6 V CB 1.656 33.551 31.823 0.119 0.000 0.982 6 V HN 0.686 nan 8.190 nan 0.000 0.443 7 I N 7.108 127.754 120.570 0.127 0.000 2.390 7 I HA 0.361 4.624 4.170 0.155 0.000 0.283 7 I C -2.546 173.646 176.117 0.125 0.000 1.016 7 I CA -1.985 59.396 61.300 0.135 0.000 1.151 7 I CB 1.983 40.077 38.000 0.156 0.000 1.293 7 I HN 0.402 nan 8.210 nan 0.000 0.458 8 P HA 0.179 nan 4.420 nan 0.000 0.271 8 P C -0.699 176.659 177.300 0.095 0.000 1.220 8 P CA -0.204 62.951 63.100 0.091 0.000 0.768 8 P CB 0.984 32.734 31.700 0.082 0.000 0.848 9 A N 3.358 126.233 122.820 0.092 0.000 2.984 9 A HA 0.349 4.762 4.320 0.155 0.000 0.320 9 A C -0.040 177.602 177.584 0.096 0.000 1.142 9 A CA -0.626 51.470 52.037 0.099 0.000 0.772 9 A CB 0.211 19.285 19.000 0.124 0.000 1.195 9 A HN 0.446 nan 8.150 nan 0.000 0.459 10 R N 1.075 121.623 120.500 0.079 0.000 2.438 10 R HA 0.280 4.713 4.340 0.155 0.000 0.287 10 R C 0.435 176.802 176.300 0.111 0.000 1.077 10 R CA -0.185 55.968 56.100 0.087 0.000 1.034 10 R CB 0.261 30.595 30.300 0.057 0.000 0.993 10 R HN 0.710 nan 8.270 nan 0.000 0.459 11 Y N 2.812 123.125 120.300 0.022 0.000 2.243 11 Y HA -0.044 4.599 4.550 0.155 0.000 0.293 11 Y C 0.234 176.147 175.900 0.021 0.000 1.124 11 Y CA 1.191 59.306 58.100 0.024 0.000 1.159 11 Y CB 0.410 38.881 38.460 0.019 0.000 1.008 11 Y HN 0.586 nan 8.280 nan 0.000 0.527 12 Q N 1.266 121.162 119.800 0.160 0.000 2.296 12 Q HA 0.308 4.741 4.340 0.155 0.000 0.262 12 Q C -0.839 175.167 176.000 0.010 0.000 0.981 12 Q CA 0.046 55.899 55.803 0.083 0.000 0.905 12 Q CB 0.906 29.710 28.738 0.111 0.000 1.186 12 Q HN 0.320 nan 8.270 nan 0.000 0.399 13 S N -0.591 115.094 115.700 -0.025 0.000 2.562 13 S HA 0.193 4.756 4.470 0.155 0.000 0.274 13 S C 0.545 175.133 174.600 -0.021 0.000 1.160 13 S CA -0.615 57.572 58.200 -0.021 0.000 0.933 13 S CB 1.290 64.469 63.200 -0.035 0.000 1.100 13 S HN 0.653 nan 8.310 nan 0.000 0.468 14 T N 0.700 115.250 114.554 -0.006 0.000 2.788 14 T HA -0.059 4.384 4.350 0.155 0.000 0.268 14 T C 1.472 176.166 174.700 -0.009 0.000 1.044 14 T CA 0.770 62.868 62.100 -0.003 0.000 1.139 14 T CB -0.356 68.514 68.868 0.004 0.000 0.867 14 T HN 0.632 nan 8.240 nan 0.000 0.454 15 R N -0.022 120.470 120.500 -0.013 0.000 2.210 15 R HA 0.378 4.810 4.340 0.155 0.000 0.203 15 R C -0.115 176.171 176.300 -0.024 0.000 1.010 15 R CA 0.286 56.378 56.100 -0.014 0.000 1.008 15 R CB 0.080 30.374 30.300 -0.010 0.000 0.923 15 R HN 0.289 nan 8.270 nan 0.000 0.469 16 L N 1.166 122.367 121.223 -0.037 0.000 2.549 16 L HA 0.359 4.792 4.340 0.155 0.000 0.260 16 L C -2.813 174.002 176.870 -0.092 0.000 1.109 16 L CA -1.965 52.843 54.840 -0.053 0.000 0.900 16 L CB 1.776 43.805 42.059 -0.050 0.000 1.119 16 L HN -0.215 nan 8.230 nan 0.000 0.471 17 P HA 0.339 nan 4.420 nan 0.000 0.268 17 P C 0.802 177.931 177.300 -0.285 0.000 1.205 17 P CA 0.879 63.887 63.100 -0.154 0.000 0.771 17 P CB 0.874 32.534 31.700 -0.066 0.000 0.858 18 G N 1.781 110.176 108.800 -0.674 0.000 2.155 18 G HA2 -0.374 3.679 3.960 0.155 0.000 0.257 18 G HA3 -0.374 3.679 3.960 0.155 0.000 0.257 18 G C 1.237 175.843 174.900 -0.490 0.000 0.983 18 G CA 0.641 45.139 45.100 -1.004 0.000 0.676 18 G HN 0.608 nan 8.290 nan 0.000 0.528 19 K N 0.758 120.959 120.400 -0.331 0.000 2.037 19 K HA -0.246 4.167 4.320 0.155 0.000 0.229 19 K C 0.187 176.744 176.600 -0.072 0.000 1.040 19 K CA 2.553 58.750 56.287 -0.150 0.000 0.981 19 K CB -0.560 31.874 32.500 -0.109 0.000 0.749 19 K HN 0.480 nan 8.250 nan 0.000 0.451 20 P HA -0.117 nan 4.420 nan 0.000 0.228 20 P C 0.882 178.238 177.300 0.092 0.000 1.151 20 P CA 1.151 64.284 63.100 0.056 0.000 0.770 20 P CB 0.128 31.888 31.700 0.100 0.000 0.786 21 L N -1.081 120.181 121.223 0.065 0.000 2.640 21 L HA 0.298 4.731 4.340 0.155 0.000 0.230 21 L C 1.170 178.087 176.870 0.079 0.000 1.123 21 L CA -0.291 54.615 54.840 0.110 0.000 0.900 21 L CB -0.694 41.469 42.059 0.174 0.000 1.146 21 L HN -0.187 nan 8.230 nan 0.000 0.484 22 A N 0.135 122.978 122.820 0.038 0.000 2.546 22 A HA -0.035 4.377 4.320 0.155 0.000 0.243 22 A C 0.302 177.923 177.584 0.063 0.000 1.063 22 A CA 0.055 52.109 52.037 0.029 0.000 0.757 22 A CB -0.193 18.805 19.000 -0.003 0.000 0.991 22 A HN 0.244 nan 8.150 nan 0.000 0.503 23 D N 1.925 122.361 120.400 0.061 0.000 2.351 23 D HA 0.340 5.073 4.640 0.155 0.000 0.251 23 D C -0.717 175.628 176.300 0.076 0.000 1.137 23 D CA 0.331 54.384 54.000 0.088 0.000 0.879 23 D CB 0.373 41.217 40.800 0.073 0.000 1.181 23 D HN 0.401 nan 8.370 nan 0.000 0.448 24 I N 2.427 123.086 120.570 0.148 0.000 2.476 24 I HA 0.212 4.475 4.170 0.155 0.000 0.281 24 I C 0.976 177.265 176.117 0.287 0.000 1.040 24 I CA -0.752 60.588 61.300 0.066 0.000 1.094 24 I CB 1.841 39.689 38.000 -0.254 0.000 1.219 24 I HN 0.632 nan 8.210 nan 0.000 0.450 25 G N 4.174 113.075 108.800 0.168 0.000 2.305 25 G HA2 -0.100 3.953 3.960 0.155 0.000 0.287 25 G HA3 -0.100 3.953 3.960 0.155 0.000 0.287 25 G C 0.959 175.996 174.900 0.228 0.000 1.036 25 G CA 0.702 45.937 45.100 0.224 0.000 0.887 25 G HN 1.436 nan 8.290 nan 0.000 0.505 26 G N -1.260 107.639 108.800 0.166 0.000 2.284 26 G HA2 -0.109 3.943 3.960 0.155 0.000 0.216 26 G HA3 -0.109 3.943 3.960 0.155 0.000 0.216 26 G C 0.365 175.322 174.900 0.095 0.000 1.009 26 G CA 0.868 46.032 45.100 0.106 0.000 0.625 26 G HN 1.775 nan 8.290 nan 0.000 0.501 27 K N 0.957 121.440 120.400 0.140 0.000 2.328 27 K HA 0.708 5.121 4.320 0.155 0.000 0.246 27 K C -3.163 173.540 176.600 0.172 0.000 0.955 27 K CA -2.262 54.064 56.287 0.066 0.000 0.817 27 K CB 3.244 35.651 32.500 -0.156 0.000 1.208 27 K HN 0.084 nan 8.250 nan 0.000 0.432 28 P HA -0.060 nan 4.420 nan 0.000 0.269 28 P C 0.620 178.066 177.300 0.243 0.000 1.209 28 P CA -0.220 62.982 63.100 0.170 0.000 0.776 28 P CB 0.713 32.513 31.700 0.165 0.000 0.876 29 M N 2.644 122.380 119.600 0.227 0.000 2.108 29 M HA -0.221 4.352 4.480 0.155 0.000 0.257 29 M C 1.683 178.133 176.300 0.250 0.000 1.071 29 M CA 2.004 57.450 55.300 0.244 0.000 1.093 29 M CB -0.582 32.082 32.600 0.107 0.000 1.345 29 M HN 0.210 nan 8.290 nan 0.000 0.403 30 I N 0.564 121.249 120.570 0.193 0.000 2.335 30 I HA -0.311 3.952 4.170 0.155 0.000 0.251 30 I C 2.362 178.572 176.117 0.155 0.000 1.129 30 I CA 1.728 63.147 61.300 0.199 0.000 1.402 30 I CB -0.483 37.654 38.000 0.227 0.000 1.069 30 I HN 0.518 nan 8.210 nan 0.000 0.424 31 Q N -0.944 118.835 119.800 -0.033 0.000 2.119 31 Q HA -0.236 4.196 4.340 0.155 0.000 0.201 31 Q C 2.132 177.957 176.000 -0.292 0.000 0.972 31 Q CA 1.864 57.348 55.803 -0.532 0.000 0.847 31 Q CB -0.298 27.871 28.738 -0.947 0.000 0.903 31 Q HN 0.603 nan 8.270 nan 0.000 0.433 32 W N -0.332 120.902 121.300 -0.109 0.000 2.338 32 W HA -0.199 4.553 4.660 0.154 0.000 0.304 32 W C 2.120 178.638 176.519 -0.001 0.000 1.212 32 W CA 1.018 58.333 57.345 -0.051 0.000 1.264 32 W CB -0.434 29.006 29.460 -0.033 0.000 1.142 32 W HN 0.011 nan 8.180 nan 0.000 0.512 33 V N -0.702 119.361 119.914 0.249 0.000 2.358 33 V HA -0.349 3.864 4.120 0.155 0.000 0.246 33 V C 1.794 177.981 176.094 0.155 0.000 1.047 33 V CA 1.892 64.300 62.300 0.181 0.000 1.035 33 V CB -1.454 30.467 31.823 0.164 0.000 0.658 33 V HN 0.191 nan 8.190 nan 0.000 0.452 34 Y N 1.307 121.630 120.300 0.040 0.000 2.081 34 Y HA -0.308 4.335 4.550 0.155 0.000 0.280 34 Y C 2.639 178.533 175.900 -0.010 0.000 1.163 34 Y CA 2.394 60.514 58.100 0.032 0.000 1.135 34 Y CB -0.139 38.338 38.460 0.029 0.000 0.970 34 Y HN 0.323 nan 8.280 nan 0.000 0.498 35 E N -0.825 119.444 120.200 0.116 0.000 2.150 35 E HA -0.230 4.213 4.350 0.155 0.000 0.193 35 E C 2.176 178.787 176.600 0.019 0.000 0.985 35 E CA 1.035 57.451 56.400 0.027 0.000 0.814 35 E CB -0.057 29.581 29.700 -0.104 0.000 0.752 35 E HN 0.529 nan 8.360 nan 0.000 0.466 36 Q N 0.029 119.863 119.800 0.056 0.000 2.084 36 Q HA -0.113 4.320 4.340 0.155 0.000 0.202 36 Q C 2.211 178.231 176.000 0.034 0.000 0.978 36 Q CA 1.364 57.204 55.803 0.063 0.000 0.844 36 Q CB -0.358 28.436 28.738 0.093 0.000 0.898 36 Q HN 0.258 nan 8.270 nan 0.000 0.426 37 A N 0.709 123.530 122.820 0.001 0.000 1.933 37 A HA -0.152 4.261 4.320 0.155 0.000 0.218 37 A C 2.104 179.642 177.584 -0.076 0.000 1.175 37 A CA 1.336 53.358 52.037 -0.025 0.000 0.628 37 A CB -0.348 18.600 19.000 -0.088 0.000 0.814 37 A HN 0.210 nan 8.150 nan 0.000 0.444 38 M N -1.046 118.479 119.600 -0.124 0.000 2.117 38 M HA -0.156 4.416 4.480 0.155 0.000 0.262 38 M C 2.259 178.536 176.300 -0.039 0.000 1.065 38 M CA 1.915 57.152 55.300 -0.105 0.000 1.114 38 M CB -1.167 31.394 32.600 -0.064 0.000 1.361 38 M HN 0.591 nan 8.290 nan 0.000 0.408 39 Q N 0.359 120.157 119.800 -0.004 0.000 2.291 39 Q HA 0.035 4.468 4.340 0.155 0.000 0.205 39 Q C 1.771 177.798 176.000 0.044 0.000 0.970 39 Q CA 1.701 57.515 55.803 0.019 0.000 0.876 39 Q CB -0.326 28.428 28.738 0.028 0.000 0.935 39 Q HN 0.454 nan 8.270 nan 0.000 0.455 40 A N -0.827 122.035 122.820 0.071 0.000 2.168 40 A HA 0.300 4.713 4.320 0.155 0.000 0.215 40 A C 1.542 179.261 177.584 0.225 0.000 1.152 40 A CA 0.971 53.100 52.037 0.154 0.000 0.716 40 A CB -0.620 18.514 19.000 0.224 0.000 0.794 40 A HN 0.702 nan 8.150 nan 0.000 0.465 41 G N -2.319 106.531 108.800 0.083 0.000 2.134 41 G HA2 0.160 4.212 3.960 0.155 0.000 0.209 41 G HA3 0.160 4.212 3.960 0.155 0.000 0.209 41 G C 0.332 175.069 174.900 -0.271 0.000 0.993 41 G CA 0.148 45.259 45.100 0.017 0.000 0.669 41 G HN 1.554 nan 8.290 nan 0.000 0.519 42 A N 0.064 122.558 122.820 -0.544 0.000 2.511 42 A HA 0.497 4.910 4.320 0.155 0.000 0.242 42 A C 1.245 178.528 177.584 -0.502 0.000 1.069 42 A CA 0.953 52.374 52.037 -1.027 0.000 0.763 42 A CB 0.285 18.864 19.000 -0.701 0.000 1.001 42 A HN 0.183 nan 8.150 nan 0.000 0.498 43 D N 0.209 120.347 120.400 -0.437 0.000 2.219 43 D HA 0.015 4.747 4.640 0.155 0.000 0.205 43 D C 0.850 177.072 176.300 -0.129 0.000 0.970 43 D CA 1.388 55.277 54.000 -0.185 0.000 0.851 43 D CB 0.130 40.882 40.800 -0.081 0.000 0.943 43 D HN 0.615 nan 8.370 nan 0.000 0.488 44 R N -0.780 119.628 120.500 -0.153 0.000 2.604 44 R HA 0.440 4.873 4.340 0.155 0.000 0.270 44 R C -2.036 174.191 176.300 -0.122 0.000 1.052 44 R CA -0.499 55.547 56.100 -0.089 0.000 0.902 44 R CB 1.811 32.093 30.300 -0.030 0.000 1.233 44 R HN -0.267 nan 8.270 nan 0.000 0.455 45 V N 5.461 125.293 119.914 -0.137 0.000 2.531 45 V HA 0.546 4.759 4.120 0.155 0.000 0.301 45 V C -0.419 175.679 176.094 0.007 0.000 1.034 45 V CA -0.627 61.555 62.300 -0.196 0.000 0.865 45 V CB 1.818 33.240 31.823 -0.667 0.000 0.995 45 V HN 0.611 nan 8.190 nan 0.000 0.424 46 I N 5.387 126.000 120.570 0.071 0.000 2.418 46 I HA 0.438 4.701 4.170 0.155 0.000 0.287 46 I C -0.718 175.496 176.117 0.161 0.000 1.008 46 I CA -0.599 60.781 61.300 0.133 0.000 1.104 46 I CB 1.898 39.949 38.000 0.086 0.000 1.264 46 I HN 0.340 nan 8.210 nan 0.000 0.438 47 I N 5.365 126.058 120.570 0.204 0.000 2.352 47 I HA 0.330 4.593 4.170 0.155 0.000 0.290 47 I C 0.686 176.867 176.117 0.107 0.000 1.036 47 I CA -0.188 61.218 61.300 0.177 0.000 1.336 47 I CB 1.041 39.162 38.000 0.202 0.000 1.407 47 I HN 0.560 nan 8.210 nan 0.000 0.497 48 A N 5.274 128.150 122.820 0.094 0.000 2.260 48 A HA 0.662 5.075 4.320 0.155 0.000 0.314 48 A C 0.155 177.773 177.584 0.057 0.000 1.257 48 A CA -0.324 51.750 52.037 0.061 0.000 0.871 48 A CB 0.859 19.889 19.000 0.051 0.000 1.166 48 A HN 0.728 nan 8.150 nan 0.000 0.522 49 T N 0.731 115.309 114.554 0.041 0.000 2.883 49 T HA 0.447 4.890 4.350 0.155 0.000 0.301 49 T C -0.229 174.483 174.700 0.020 0.000 1.158 49 T CA -0.339 61.787 62.100 0.043 0.000 1.007 49 T CB 1.429 70.332 68.868 0.058 0.000 1.186 49 T HN 0.482 nan 8.240 nan 0.000 0.499 50 D N 0.648 121.063 120.400 0.026 0.000 2.240 50 D HA 0.196 4.929 4.640 0.155 0.000 0.206 50 D C 0.043 176.338 176.300 -0.009 0.000 0.963 50 D CA 0.456 54.460 54.000 0.006 0.000 0.863 50 D CB 0.339 41.149 40.800 0.017 0.000 0.973 50 D HN 0.387 nan 8.370 nan 0.000 0.501 51 D N -0.068 120.329 120.400 -0.005 0.000 2.163 51 D HA 0.069 4.801 4.640 0.155 0.000 0.248 51 D C 0.592 176.852 176.300 -0.067 0.000 1.035 51 D CA -0.181 53.781 54.000 -0.064 0.000 0.872 51 D CB 1.932 42.658 40.800 -0.123 0.000 1.183 51 D HN -0.086 nan 8.370 nan 0.000 0.445 52 E N 2.029 122.173 120.200 -0.093 0.000 2.150 52 E HA -0.160 4.283 4.350 0.155 0.000 0.193 52 E C 1.894 178.448 176.600 -0.077 0.000 0.985 52 E CA 0.898 57.252 56.400 -0.076 0.000 0.814 52 E CB 0.312 29.967 29.700 -0.075 0.000 0.752 52 E HN 0.406 nan 8.360 nan 0.000 0.466 53 R N -0.126 120.308 120.500 -0.109 0.000 2.090 53 R HA -0.054 4.379 4.340 0.155 0.000 0.228 53 R C 2.146 178.442 176.300 -0.008 0.000 1.110 53 R CA 1.305 57.360 56.100 -0.074 0.000 0.973 53 R CB -0.673 29.553 30.300 -0.124 0.000 0.869 53 R HN 0.059 nan 8.270 nan 0.000 0.440 54 V N 2.281 122.206 119.914 0.019 0.000 2.343 54 V HA -0.242 3.971 4.120 0.155 0.000 0.247 54 V C 2.613 178.710 176.094 0.005 0.000 1.051 54 V CA 2.202 64.544 62.300 0.071 0.000 1.036 54 V CB -0.729 31.163 31.823 0.116 0.000 0.654 54 V HN 0.454 nan 8.190 nan 0.000 0.451 55 E N 0.170 120.355 120.200 -0.025 0.000 2.058 55 E HA -0.338 4.104 4.350 0.155 0.000 0.194 55 E C 2.321 178.863 176.600 -0.097 0.000 0.997 55 E CA 2.034 58.399 56.400 -0.058 0.000 0.801 55 E CB -0.170 29.499 29.700 -0.050 0.000 0.746 55 E HN 0.695 nan 8.360 nan 0.000 0.450 56 Q N -0.297 119.457 119.800 -0.078 0.000 2.079 56 Q HA -0.135 4.298 4.340 0.155 0.000 0.200 56 Q C 2.072 178.006 176.000 -0.110 0.000 0.974 56 Q CA 1.268 57.019 55.803 -0.087 0.000 0.840 56 Q CB -0.131 28.572 28.738 -0.058 0.000 0.898 56 Q HN 0.371 nan 8.270 nan 0.000 0.430 57 A N -0.150 122.627 122.820 -0.072 0.000 1.898 57 A HA -0.114 4.299 4.320 0.155 0.000 0.216 57 A C 2.158 179.611 177.584 -0.219 0.000 1.181 57 A CA 1.396 53.408 52.037 -0.041 0.000 0.620 57 A CB -0.582 18.461 19.000 0.071 0.000 0.819 57 A HN 0.292 nan 8.150 nan 0.000 0.442 58 V N -0.085 119.611 119.914 -0.363 0.000 2.358 58 V HA -0.293 3.920 4.120 0.155 0.000 0.246 58 V C 2.564 178.006 176.094 -1.086 0.000 1.047 58 V CA 2.127 63.840 62.300 -0.978 0.000 1.035 58 V CB -0.921 30.631 31.823 -0.451 0.000 0.658 58 V HN 0.623 nan 8.190 nan 0.000 0.452 59 Q N -0.266 119.219 119.800 -0.524 0.000 2.226 59 Q HA -0.151 4.282 4.340 0.155 0.000 0.204 59 Q C 2.358 178.159 176.000 -0.332 0.000 0.975 59 Q CA 1.520 57.102 55.803 -0.368 0.000 0.866 59 Q CB -0.342 28.272 28.738 -0.206 0.000 0.915 59 Q HN 0.694 nan 8.270 nan 0.000 0.440 60 A N 0.868 123.501 122.820 -0.311 0.000 1.969 60 A HA -0.137 4.276 4.320 0.155 0.000 0.218 60 A C 1.468 178.993 177.584 -0.098 0.000 1.169 60 A CA 0.983 52.927 52.037 -0.156 0.000 0.635 60 A CB -0.497 18.464 19.000 -0.065 0.000 0.810 60 A HN 0.540 nan 8.150 nan 0.000 0.445 61 F N -2.289 117.585 119.950 -0.127 0.000 2.641 61 F HA 0.526 5.146 4.527 0.154 0.000 0.302 61 F C 1.073 176.770 175.800 -0.173 0.000 1.098 61 F CA -0.529 57.379 58.000 -0.153 0.000 1.318 61 F CB -0.637 38.249 39.000 -0.189 0.000 1.035 61 F HN 0.258 nan 8.300 nan 0.000 0.551 62 G N 0.321 108.992 108.800 -0.215 0.000 2.147 62 G HA2 -0.123 3.930 3.960 0.155 0.000 0.244 62 G HA3 -0.123 3.930 3.960 0.155 0.000 0.244 62 G C 0.540 175.325 174.900 -0.192 0.000 1.005 62 G CA -0.159 44.856 45.100 -0.142 0.000 0.713 62 G HN 0.971 nan 8.290 nan 0.000 0.515 63 G N -1.331 107.141 108.800 -0.547 0.000 2.476 63 G HA2 0.641 4.694 3.960 0.155 0.000 0.286 63 G HA3 0.641 4.694 3.960 0.155 0.000 0.286 63 G C 0.009 174.778 174.900 -0.219 0.000 1.177 63 G CA -0.081 44.688 45.100 -0.552 0.000 0.870 63 G HN 0.912 nan 8.290 nan 0.000 0.528 64 V N 0.869 120.828 119.914 0.076 0.000 2.407 64 V HA 0.354 4.567 4.120 0.155 0.000 0.278 64 V C 0.111 176.246 176.094 0.069 0.000 1.037 64 V CA -0.474 61.869 62.300 0.072 0.000 0.900 64 V CB 1.096 32.990 31.823 0.119 0.000 0.983 64 V HN 0.484 nan 8.190 nan 0.000 0.459 65 V N 3.745 123.659 119.914 0.000 0.000 2.581 65 V HA 0.456 4.668 4.120 0.155 0.000 0.303 65 V C -0.140 175.961 176.094 0.012 0.000 1.041 65 V CA -0.604 61.699 62.300 0.004 0.000 0.907 65 V CB 1.820 33.618 31.823 -0.041 0.000 0.994 65 V HN 0.962 nan 8.190 nan 0.000 0.442 66 C N 7.079 126.393 119.300 0.024 0.000 2.316 66 C HA 0.584 5.137 4.460 0.155 0.000 0.324 66 C C 0.035 175.029 174.990 0.008 0.000 1.226 66 C CA -0.836 58.190 59.018 0.014 0.000 1.450 66 C CB 0.222 27.974 27.740 0.020 0.000 2.123 66 C HN 0.858 nan 8.230 nan 0.000 0.454 67 M N 5.540 125.139 119.600 -0.003 0.000 2.246 67 M HA 0.244 4.816 4.480 0.155 0.000 0.350 67 M C 0.758 177.053 176.300 -0.009 0.000 1.406 67 M CA 0.751 56.047 55.300 -0.007 0.000 1.089 67 M CB 0.515 33.106 32.600 -0.014 0.000 1.782 67 M HN 0.857 nan 8.290 nan 0.000 0.457 68 T N -0.284 114.263 114.554 -0.013 0.000 2.932 68 T HA 0.460 4.903 4.350 0.155 0.000 0.289 68 T C 0.175 174.851 174.700 -0.040 0.000 1.039 68 T CA -0.976 61.108 62.100 -0.026 0.000 1.024 68 T CB 1.676 70.525 68.868 -0.032 0.000 1.090 68 T HN 0.590 nan 8.240 nan 0.000 0.496 69 S N 1.955 117.621 115.700 -0.057 0.000 2.558 69 S HA 0.169 4.731 4.470 0.155 0.000 0.293 69 S C -2.308 172.231 174.600 -0.101 0.000 1.292 69 S CA -0.828 57.334 58.200 -0.063 0.000 1.063 69 S CB -0.761 62.406 63.200 -0.054 0.000 0.831 69 S HN 0.546 nan 8.310 nan 0.000 0.499 70 P HA -0.019 nan 4.420 nan 0.000 0.256 70 P C -0.391 176.865 177.300 -0.074 0.000 1.173 70 P CA 0.296 63.375 63.100 -0.034 0.000 0.768 70 P CB -0.101 31.604 31.700 0.007 0.000 0.758 71 N N 2.843 121.493 118.700 -0.084 0.000 2.348 71 N HA -0.150 4.683 4.740 0.155 0.000 0.286 71 N C 0.485 175.953 175.510 -0.070 0.000 1.371 71 N CA 0.266 53.239 53.050 -0.127 0.000 0.966 71 N CB 0.007 38.459 38.487 -0.058 0.000 1.356 71 N HN 0.581 nan 8.380 nan 0.000 0.490 72 H N 0.255 119.322 119.070 -0.006 0.000 2.524 72 H HA 0.284 4.932 4.556 0.154 0.000 0.299 72 H C -0.151 175.167 175.328 -0.017 0.000 1.074 72 H CA -0.484 55.558 56.048 -0.011 0.000 1.115 72 H CB 0.225 29.978 29.762 -0.015 0.000 1.522 72 H HN 0.405 nan 8.280 nan 0.000 0.543 73 Q N 0.190 119.907 119.800 -0.138 0.000 2.572 73 Q HA 0.607 5.040 4.340 0.155 0.000 0.284 73 Q C -0.352 175.615 176.000 -0.055 0.000 1.091 73 Q CA -0.784 54.943 55.803 -0.127 0.000 0.840 73 Q CB 2.302 30.898 28.738 -0.236 0.000 1.433 73 Q HN 0.458 nan 8.270 nan 0.000 0.471 74 S N -1.819 113.852 115.700 -0.047 0.000 3.132 74 S HA 0.531 5.094 4.470 0.155 0.000 0.322 74 S C 0.858 175.451 174.600 -0.013 0.000 1.124 74 S CA -0.171 58.017 58.200 -0.019 0.000 0.906 74 S CB 0.425 63.617 63.200 -0.013 0.000 1.349 74 S HN 0.713 nan 8.310 nan 0.000 0.686 75 G N 0.490 109.301 108.800 0.018 0.000 2.402 75 G HA2 0.027 4.080 3.960 0.155 0.000 0.216 75 G HA3 0.027 4.080 3.960 0.155 0.000 0.216 75 G C 1.110 176.018 174.900 0.014 0.000 1.162 75 G CA 1.456 46.581 45.100 0.043 0.000 0.777 75 G HN 0.688 nan 8.290 nan 0.000 0.539 76 T N 1.539 116.081 114.554 -0.020 0.000 2.770 76 T HA -0.059 4.384 4.350 0.155 0.000 0.258 76 T C 2.195 176.814 174.700 -0.135 0.000 1.039 76 T CA 1.409 63.452 62.100 -0.095 0.000 1.143 76 T CB -0.244 68.544 68.868 -0.133 0.000 0.866 76 T HN 0.671 nan 8.240 nan 0.000 0.428 77 E N 1.324 121.451 120.200 -0.122 0.000 2.409 77 E HA -0.099 4.344 4.350 0.155 0.000 0.198 77 E C 2.156 178.708 176.600 -0.080 0.000 1.024 77 E CA 0.581 56.918 56.400 -0.105 0.000 0.861 77 E CB -0.111 29.544 29.700 -0.075 0.000 0.788 77 E HN 0.354 nan 8.360 nan 0.000 0.521 78 R N 0.316 120.774 120.500 -0.069 0.000 2.080 78 R HA -0.004 4.429 4.340 0.155 0.000 0.222 78 R C 2.202 178.480 176.300 -0.037 0.000 1.107 78 R CA 0.432 56.502 56.100 -0.050 0.000 0.980 78 R CB -0.072 30.212 30.300 -0.028 0.000 0.879 78 R HN 0.120 nan 8.270 nan 0.000 0.439 79 L N 0.534 121.730 121.223 -0.045 0.000 2.012 79 L HA -0.143 4.290 4.340 0.155 0.000 0.210 79 L C 2.385 179.216 176.870 -0.066 0.000 1.073 79 L CA 2.048 56.859 54.840 -0.048 0.000 0.748 79 L CB -0.592 41.411 42.059 -0.095 0.000 0.891 79 L HN 0.246 nan 8.230 nan 0.000 0.431 80 A N -1.118 121.641 122.820 -0.101 0.000 1.908 80 A HA -0.299 4.114 4.320 0.155 0.000 0.218 80 A C 2.320 179.870 177.584 -0.057 0.000 1.181 80 A CA 2.011 53.990 52.037 -0.096 0.000 0.627 80 A CB -0.650 18.277 19.000 -0.123 0.000 0.818 80 A HN 0.526 nan 8.150 nan 0.000 0.445 81 E N -0.346 119.827 120.200 -0.045 0.000 2.077 81 E HA -0.134 4.309 4.350 0.155 0.000 0.193 81 E C 1.897 178.486 176.600 -0.017 0.000 0.989 81 E CA 1.407 57.791 56.400 -0.026 0.000 0.800 81 E CB -0.127 29.559 29.700 -0.024 0.000 0.746 81 E HN 0.346 nan 8.360 nan 0.000 0.452 82 V N 0.418 120.325 119.914 -0.012 0.000 2.295 82 V HA -0.251 3.962 4.120 0.155 0.000 0.246 82 V C 2.410 178.506 176.094 0.003 0.000 1.049 82 V CA 1.465 63.766 62.300 0.002 0.000 1.024 82 V CB -0.368 31.466 31.823 0.018 0.000 0.648 82 V HN 0.209 nan 8.190 nan 0.000 0.447 83 V N 0.287 120.200 119.914 -0.001 0.000 2.332 83 V HA -0.287 3.925 4.120 0.155 0.000 0.248 83 V C 2.684 178.774 176.094 -0.006 0.000 1.055 83 V CA 2.156 64.458 62.300 0.004 0.000 1.038 83 V CB -1.121 30.701 31.823 -0.002 0.000 0.651 83 V HN 0.570 nan 8.190 nan 0.000 0.450 84 A N -0.517 122.294 122.820 -0.016 0.000 1.873 84 A HA -0.207 4.206 4.320 0.155 0.000 0.215 84 A C 2.316 179.893 177.584 -0.012 0.000 1.186 84 A CA 1.822 53.849 52.037 -0.017 0.000 0.616 84 A CB -0.425 18.562 19.000 -0.021 0.000 0.823 84 A HN 0.502 nan 8.150 nan 0.000 0.442 85 K N -1.307 119.087 120.400 -0.010 0.000 2.097 85 K HA 0.015 4.428 4.320 0.155 0.000 0.205 85 K C 1.468 178.063 176.600 -0.009 0.000 1.050 85 K CA 1.520 57.802 56.287 -0.008 0.000 0.938 85 K CB -0.162 32.334 32.500 -0.006 0.000 0.718 85 K HN 0.467 nan 8.250 nan 0.000 0.442 86 M N -0.276 119.319 119.600 -0.009 0.000 2.431 86 M HA 0.187 4.760 4.480 0.155 0.000 0.237 86 M C -0.077 176.210 176.300 -0.021 0.000 1.130 86 M CA -0.111 55.181 55.300 -0.014 0.000 1.002 86 M CB 0.830 33.423 32.600 -0.011 0.000 1.524 86 M HN 0.096 nan 8.290 nan 0.000 0.482 87 A N 1.540 124.350 122.820 -0.016 0.000 2.466 87 A HA -0.191 4.222 4.320 0.155 0.000 0.295 87 A C 0.035 177.605 177.584 -0.023 0.000 1.465 87 A CA 0.382 52.410 52.037 -0.017 0.000 0.744 87 A CB -2.483 16.506 19.000 -0.017 0.000 1.098 87 A HN 0.562 nan 8.150 nan 0.000 0.402 88 I N 0.890 121.451 120.570 -0.015 0.000 2.533 88 I HA 0.166 4.429 4.170 0.155 0.000 0.284 88 I C -1.518 174.607 176.117 0.013 0.000 1.109 88 I CA -1.702 59.586 61.300 -0.021 0.000 1.412 88 I CB 0.452 38.466 38.000 0.023 0.000 1.396 88 I HN 0.230 nan 8.210 nan 0.000 0.543 89 P HA -0.016 nan 4.420 nan 0.000 0.267 89 P C 0.436 177.791 177.300 0.092 0.000 1.200 89 P CA -0.049 63.078 63.100 0.044 0.000 0.772 89 P CB 0.770 32.496 31.700 0.043 0.000 0.855 90 A N 3.040 125.903 122.820 0.072 0.000 1.978 90 A HA -0.194 4.218 4.320 0.155 0.000 0.220 90 A C 1.525 179.171 177.584 0.103 0.000 1.170 90 A CA 2.013 54.097 52.037 0.079 0.000 0.636 90 A CB -0.938 18.096 19.000 0.056 0.000 0.810 90 A HN 0.693 nan 8.150 nan 0.000 0.448 91 D N -1.829 118.635 120.400 0.107 0.000 2.349 91 D HA 0.005 4.738 4.640 0.155 0.000 0.214 91 D C 0.346 176.724 176.300 0.130 0.000 1.063 91 D CA -0.314 53.747 54.000 0.101 0.000 0.847 91 D CB -0.695 40.152 40.800 0.077 0.000 0.933 91 D HN 0.520 nan 8.370 nan 0.000 0.513 92 H N 0.825 119.937 119.070 0.069 0.000 2.722 92 H HA 0.295 4.945 4.556 0.155 0.000 0.328 92 H C 0.122 175.517 175.328 0.112 0.000 1.067 92 H CA -0.269 55.829 56.048 0.083 0.000 1.447 92 H CB 0.558 30.363 29.762 0.072 0.000 1.469 92 H HN -0.073 nan 8.280 nan 0.000 0.544 93 I N 5.977 126.328 120.570 -0.366 0.000 2.452 93 I HA 0.064 4.327 4.170 0.155 0.000 0.287 93 I C -0.434 175.640 176.117 -0.071 0.000 1.079 93 I CA -0.173 61.032 61.300 -0.157 0.000 1.387 93 I CB 0.483 38.415 38.000 -0.114 0.000 1.404 93 I HN 0.267 nan 8.210 nan 0.000 0.522 94 V N 7.638 127.633 119.914 0.135 0.000 2.448 94 V HA 0.350 4.563 4.120 0.155 0.000 0.295 94 V C -0.040 176.222 176.094 0.281 0.000 1.025 94 V CA -0.698 61.746 62.300 0.240 0.000 0.859 94 V CB 1.968 33.948 31.823 0.262 0.000 0.988 94 V HN 0.376 nan 8.190 nan 0.000 0.431 95 V N 4.134 124.212 119.914 0.274 0.000 2.370 95 V HA 0.400 4.612 4.120 0.155 0.000 0.283 95 V C 0.142 176.392 176.094 0.260 0.000 1.023 95 V CA -0.712 61.732 62.300 0.239 0.000 0.857 95 V CB 1.705 33.640 31.823 0.186 0.000 0.985 95 V HN 0.851 nan 8.190 nan 0.000 0.443 96 N N 4.686 123.576 118.700 0.317 0.000 2.437 96 N HA 0.270 5.103 4.740 0.155 0.000 0.243 96 N C -0.931 174.711 175.510 0.219 0.000 1.041 96 N CA 0.012 53.247 53.050 0.309 0.000 0.940 96 N CB 1.299 40.076 38.487 0.482 0.000 1.133 96 N HN 0.419 nan 8.380 nan 0.000 0.506 97 V N 3.743 123.755 119.914 0.164 0.000 2.417 97 V HA 0.261 4.474 4.120 0.155 0.000 0.291 97 V C 0.183 176.346 176.094 0.115 0.000 1.024 97 V CA -0.951 61.420 62.300 0.118 0.000 0.861 97 V CB 1.591 33.475 31.823 0.101 0.000 0.985 97 V HN 0.511 nan 8.190 nan 0.000 0.436 98 Q N 2.488 122.344 119.800 0.094 0.000 2.337 98 Q HA 0.161 4.594 4.340 0.155 0.000 0.270 98 Q C 1.304 177.355 176.000 0.086 0.000 1.002 98 Q CA 0.480 56.336 55.803 0.088 0.000 0.888 98 Q CB 1.135 29.913 28.738 0.067 0.000 1.222 98 Q HN 0.958 nan 8.270 nan 0.000 0.400 99 G N 1.954 110.810 108.800 0.092 0.000 2.882 99 G HA2 -0.132 3.921 3.960 0.155 0.000 0.206 99 G HA3 -0.132 3.921 3.960 0.155 0.000 0.206 99 G C 0.153 175.103 174.900 0.083 0.000 1.155 99 G CA 0.291 45.453 45.100 0.102 0.000 0.800 99 G HN 0.607 nan 8.290 nan 0.000 0.524 100 D N -1.054 119.382 120.400 0.060 0.000 2.538 100 D HA 0.107 4.839 4.640 0.155 0.000 0.231 100 D C 0.331 176.646 176.300 0.024 0.000 1.229 100 D CA -0.368 53.654 54.000 0.037 0.000 0.828 100 D CB 0.041 40.854 40.800 0.021 0.000 1.035 100 D HN 0.250 nan 8.370 nan 0.000 0.495 101 E N 1.411 121.634 120.200 0.038 0.000 3.167 101 E HA 0.157 4.600 4.350 0.155 0.000 0.212 101 E C -1.850 174.775 176.600 0.041 0.000 1.143 101 E CA -1.601 54.813 56.400 0.023 0.000 1.002 101 E CB 1.470 31.181 29.700 0.018 0.000 1.315 101 E HN 0.094 nan 8.360 nan 0.000 0.422 102 P HA -0.088 nan 4.420 nan 0.000 0.229 102 P C 0.722 178.056 177.300 0.056 0.000 1.160 102 P CA 0.730 63.874 63.100 0.075 0.000 0.777 102 P CB 0.386 32.071 31.700 -0.026 0.000 0.814 103 L N -0.515 120.703 121.223 -0.009 0.000 2.818 103 L HA 0.302 4.735 4.340 0.155 0.000 0.243 103 L C 1.197 178.074 176.870 0.013 0.000 1.185 103 L CA -0.736 54.099 54.840 -0.009 0.000 0.988 103 L CB -0.041 41.981 42.059 -0.062 0.000 1.292 103 L HN -0.091 nan 8.230 nan 0.000 0.519 104 I N 2.888 123.475 120.570 0.028 0.000 2.741 104 I HA 0.039 4.302 4.170 0.155 0.000 0.288 104 I C -1.900 174.234 176.117 0.030 0.000 1.192 104 I CA -1.343 59.970 61.300 0.021 0.000 1.426 104 I CB 0.919 38.935 38.000 0.027 0.000 1.367 104 I HN -0.086 nan 8.210 nan 0.000 0.563 105 P HA 0.146 nan 4.420 nan 0.000 0.271 105 P C -2.202 175.113 177.300 0.025 0.000 1.226 105 P CA -1.127 61.983 63.100 0.018 0.000 0.765 105 P CB 0.333 32.035 31.700 0.003 0.000 0.835 106 P HA -0.239 nan 4.420 nan 0.000 0.216 106 P C 1.317 178.639 177.300 0.037 0.000 1.150 106 P CA 1.758 64.887 63.100 0.048 0.000 0.843 106 P CB -0.262 31.469 31.700 0.051 0.000 0.787 107 A N 0.114 122.946 122.820 0.021 0.000 1.948 107 A HA -0.218 4.195 4.320 0.155 0.000 0.220 107 A C 2.122 179.697 177.584 -0.015 0.000 1.177 107 A CA 2.067 54.107 52.037 0.005 0.000 0.636 107 A CB -1.689 17.311 19.000 0.000 0.000 0.815 107 A HN 0.389 nan 8.150 nan 0.000 0.449 108 I N -3.298 117.262 120.570 -0.017 0.000 2.617 108 I HA -0.026 4.236 4.170 0.155 0.000 0.256 108 I C 2.028 178.115 176.117 -0.051 0.000 1.167 108 I CA 0.871 62.148 61.300 -0.038 0.000 1.469 108 I CB -0.307 37.669 38.000 -0.040 0.000 1.098 108 I HN 0.213 nan 8.210 nan 0.000 0.436 109 I N 1.351 121.907 120.570 -0.023 0.000 2.179 109 I HA -0.248 4.015 4.170 0.155 0.000 0.242 109 I C 2.837 178.880 176.117 -0.124 0.000 1.088 109 I CA 1.391 62.681 61.300 -0.017 0.000 1.357 109 I CB -0.453 37.596 38.000 0.080 0.000 1.051 109 I HN 0.240 nan 8.210 nan 0.000 0.409 110 R N 1.301 121.751 120.500 -0.084 0.000 2.091 110 R HA -0.229 4.204 4.340 0.155 0.000 0.238 110 R C 2.243 178.409 176.300 -0.224 0.000 1.136 110 R CA 1.834 57.823 56.100 -0.185 0.000 0.959 110 R CB -0.770 29.516 30.300 -0.024 0.000 0.856 110 R HN 0.443 nan 8.270 nan 0.000 0.437 111 Q N -0.396 119.324 119.800 -0.132 0.000 2.061 111 Q HA -0.140 4.293 4.340 0.155 0.000 0.204 111 Q C 1.970 177.890 176.000 -0.133 0.000 0.984 111 Q CA 2.120 57.856 55.803 -0.111 0.000 0.846 111 Q CB -0.246 28.451 28.738 -0.069 0.000 0.902 111 Q HN 0.307 nan 8.270 nan 0.000 0.421 112 V N 0.578 120.408 119.914 -0.140 0.000 2.427 112 V HA -0.201 4.012 4.120 0.155 0.000 0.248 112 V C 2.167 178.149 176.094 -0.188 0.000 1.051 112 V CA 1.903 64.127 62.300 -0.126 0.000 1.048 112 V CB -0.587 31.175 31.823 -0.101 0.000 0.666 112 V HN 0.532 nan 8.190 nan 0.000 0.456 113 A N -0.495 122.130 122.820 -0.325 0.000 1.877 113 A HA -0.232 4.181 4.320 0.155 0.000 0.216 113 A C 1.962 179.356 177.584 -0.316 0.000 1.186 113 A CA 2.012 53.783 52.037 -0.443 0.000 0.620 113 A CB -0.756 17.600 19.000 -1.075 0.000 0.822 113 A HN 0.591 nan 8.150 nan 0.000 0.443 114 D N 0.186 120.417 120.400 -0.282 0.000 2.117 114 D HA -0.125 4.607 4.640 0.155 0.000 0.197 114 D C 1.627 177.830 176.300 -0.163 0.000 0.987 114 D CA 1.288 55.179 54.000 -0.181 0.000 0.829 114 D CB -0.374 40.342 40.800 -0.140 0.000 0.961 114 D HN 0.384 nan 8.370 nan 0.000 0.460 115 N N 0.349 118.947 118.700 -0.169 0.000 2.188 115 N HA -0.107 4.726 4.740 0.155 0.000 0.184 115 N C 1.813 177.183 175.510 -0.234 0.000 1.018 115 N CA 0.240 53.156 53.050 -0.224 0.000 0.858 115 N CB -0.421 37.968 38.487 -0.163 0.000 0.989 115 N HN 0.164 nan 8.380 nan 0.000 0.426 116 L N 0.973 122.102 121.223 -0.158 0.000 2.083 116 L HA 0.023 4.456 4.340 0.155 0.000 0.209 116 L C 1.993 178.801 176.870 -0.103 0.000 1.083 116 L CA 1.365 56.135 54.840 -0.116 0.000 0.752 116 L CB -0.793 41.211 42.059 -0.091 0.000 0.899 116 L HN 0.129 nan 8.230 nan 0.000 0.433 117 A N -0.628 122.125 122.820 -0.111 0.000 1.972 117 A HA -0.012 4.401 4.320 0.155 0.000 0.219 117 A C 2.256 179.795 177.584 -0.075 0.000 1.169 117 A CA 1.421 53.410 52.037 -0.080 0.000 0.635 117 A CB -0.926 18.028 19.000 -0.077 0.000 0.810 117 A HN 0.525 nan 8.150 nan 0.000 0.446 118 A N -1.517 121.238 122.820 -0.108 0.000 2.251 118 A HA 0.371 4.783 4.320 0.155 0.000 0.209 118 A C 1.064 178.594 177.584 -0.090 0.000 1.187 118 A CA 0.754 52.730 52.037 -0.101 0.000 0.823 118 A CB -1.254 17.668 19.000 -0.130 0.000 0.846 118 A HN 1.146 nan 8.150 nan 0.000 0.486 119 C N -4.481 114.771 119.300 -0.080 0.000 3.307 119 C HA 0.793 5.346 4.460 0.155 0.000 0.350 119 C C 0.975 175.966 174.990 0.001 0.000 1.549 119 C CA 0.170 59.177 59.018 -0.019 0.000 1.396 119 C CB 1.186 28.929 27.740 0.004 0.000 1.970 119 C HN 0.054 nan 8.230 nan 0.000 0.441 120 S N 0.184 115.902 115.700 0.030 0.000 2.539 120 S HA 0.478 5.040 4.470 0.155 0.000 0.221 120 S C 0.753 175.344 174.600 -0.015 0.000 0.987 120 S CA 0.431 58.632 58.200 0.002 0.000 0.929 120 S CB -0.124 63.074 63.200 -0.004 0.000 0.832 120 S HN 1.206 nan 8.310 nan 0.000 0.492 121 A N 3.126 125.958 122.820 0.021 0.000 2.407 121 A HA 0.414 4.827 4.320 0.155 0.000 0.248 121 A C -1.089 176.423 177.584 -0.119 0.000 1.082 121 A CA -1.125 50.901 52.037 -0.017 0.000 0.785 121 A CB 0.116 19.204 19.000 0.148 0.000 1.020 121 A HN 0.149 nan 8.150 nan 0.000 0.489 122 P HA 0.008 nan 4.420 nan 0.000 0.233 122 P C 0.015 177.067 177.300 -0.414 0.000 1.167 122 P CA 1.067 63.840 63.100 -0.545 0.000 0.770 122 P CB 0.084 30.874 31.700 -1.517 0.000 0.837 123 M N -0.543 118.898 119.600 -0.264 0.000 2.365 123 M HA 0.617 5.190 4.480 0.155 0.000 0.287 123 M C -2.127 174.159 176.300 -0.023 0.000 1.154 123 M CA -0.634 54.560 55.300 -0.177 0.000 0.941 123 M CB 2.692 35.167 32.600 -0.208 0.000 1.704 123 M HN -0.203 nan 8.290 nan 0.000 0.479 124 A N 2.385 125.195 122.820 -0.017 0.000 2.454 124 A HA 0.958 5.371 4.320 0.155 0.000 0.302 124 A C -0.885 176.746 177.584 0.080 0.000 1.079 124 A CA -0.499 51.581 52.037 0.073 0.000 0.731 124 A CB 2.267 21.289 19.000 0.036 0.000 1.299 124 A HN 0.801 nan 8.150 nan 0.000 0.413 125 T N -0.015 114.602 114.554 0.105 0.000 2.671 125 T HA 0.715 5.158 4.350 0.155 0.000 0.300 125 T C -1.536 173.182 174.700 0.031 0.000 1.238 125 T CA -0.365 61.759 62.100 0.040 0.000 1.020 125 T CB 0.786 69.736 68.868 0.137 0.000 1.503 125 T HN 0.642 nan 8.240 nan 0.000 0.497 126 L N 0.706 121.923 121.223 -0.011 0.000 2.327 126 L HA 0.959 5.392 4.340 0.155 0.000 0.258 126 L C -0.543 176.329 176.870 0.004 0.000 1.024 126 L CA -1.199 53.625 54.840 -0.028 0.000 0.825 126 L CB 2.114 44.126 42.059 -0.079 0.000 1.386 126 L HN 0.840 nan 8.230 nan 0.000 0.417 127 A N 0.524 123.333 122.820 -0.019 0.000 2.566 127 A HA 0.822 5.235 4.320 0.155 0.000 0.292 127 A C -1.823 175.739 177.584 -0.038 0.000 1.112 127 A CA -0.559 51.471 52.037 -0.012 0.000 0.707 127 A CB 2.225 21.226 19.000 0.002 0.000 1.302 127 A HN 0.390 nan 8.150 nan 0.000 0.409 128 V N 0.453 120.346 119.914 -0.035 0.000 2.735 128 V HA 0.464 4.676 4.120 0.155 0.000 0.310 128 V C -0.345 175.729 176.094 -0.033 0.000 1.061 128 V CA -0.555 61.722 62.300 -0.037 0.000 0.913 128 V CB 1.730 33.529 31.823 -0.040 0.000 1.005 128 V HN 0.982 nan 8.190 nan 0.000 0.428 129 E N 5.508 125.687 120.200 -0.034 0.000 2.376 129 E HA 0.350 4.793 4.350 0.155 0.000 0.266 129 E C -0.462 176.119 176.600 -0.031 0.000 1.009 129 E CA 0.152 56.532 56.400 -0.033 0.000 0.902 129 E CB 0.944 30.625 29.700 -0.032 0.000 0.972 129 E HN 0.652 nan 8.360 nan 0.000 0.439 130 I N -0.713 119.837 120.570 -0.033 0.000 2.689 130 I HA 0.389 4.652 4.170 0.155 0.000 0.299 130 I C -0.029 176.066 176.117 -0.037 0.000 1.059 130 I CA -0.622 60.657 61.300 -0.035 0.000 1.055 130 I CB 2.045 40.020 38.000 -0.041 0.000 1.243 130 I HN 0.433 nan 8.210 nan 0.000 0.425 131 E N 1.137 121.318 120.200 -0.032 0.000 2.568 131 E HA 0.117 4.559 4.350 0.155 0.000 0.220 131 E C -0.864 175.724 176.600 -0.021 0.000 0.869 131 E CA -0.322 56.064 56.400 -0.024 0.000 1.268 131 E CB 0.694 30.386 29.700 -0.012 0.000 1.252 131 E HN 0.685 nan 8.360 nan 0.000 0.606 132 D N 2.147 122.534 120.400 -0.022 0.000 2.417 132 D HA -0.037 4.696 4.640 0.155 0.000 0.250 132 D C 0.821 177.116 176.300 -0.009 0.000 1.166 132 D CA 0.386 54.380 54.000 -0.009 0.000 0.881 132 D CB 1.011 41.806 40.800 -0.008 0.000 1.164 132 D HN 0.076 nan 8.370 nan 0.000 0.467 133 E N 2.369 122.585 120.200 0.027 0.000 2.130 133 E HA -0.287 4.155 4.350 0.155 0.000 0.196 133 E C 1.705 178.376 176.600 0.119 0.000 0.998 133 E CA 1.188 57.644 56.400 0.093 0.000 0.806 133 E CB 0.162 29.931 29.700 0.116 0.000 0.738 133 E HN 0.557 nan 8.360 nan 0.000 0.459 134 A N 1.105 123.962 122.820 0.062 0.000 1.865 134 A HA -0.272 4.141 4.320 0.155 0.000 0.217 134 A C 2.013 179.622 177.584 0.042 0.000 1.191 134 A CA 1.883 53.952 52.037 0.054 0.000 0.623 134 A CB -0.613 18.403 19.000 0.027 0.000 0.826 134 A HN 0.329 nan 8.150 nan 0.000 0.444 135 E N -0.655 119.547 120.200 0.004 0.000 2.072 135 E HA -0.101 4.342 4.350 0.155 0.000 0.191 135 E C 2.034 178.593 176.600 -0.068 0.000 0.985 135 E CA 1.150 57.538 56.400 -0.020 0.000 0.801 135 E CB -0.211 29.472 29.700 -0.028 0.000 0.750 135 E HN 0.361 nan 8.360 nan 0.000 0.452 136 V N 0.447 120.271 119.914 -0.150 0.000 2.392 136 V HA -0.232 3.981 4.120 0.155 0.000 0.249 136 V C 1.335 177.096 176.094 -0.554 0.000 1.059 136 V CA 1.585 63.657 62.300 -0.380 0.000 1.051 136 V CB -0.336 31.163 31.823 -0.539 0.000 0.658 136 V HN 0.216 nan 8.190 nan 0.000 0.455 137 F N -0.379 119.516 119.950 -0.092 0.000 2.668 137 F HA 0.367 4.988 4.527 0.158 0.000 0.297 137 F C 0.729 176.521 175.800 -0.012 0.000 1.124 137 F CA -0.518 57.442 58.000 -0.068 0.000 1.353 137 F CB -0.152 38.779 39.000 -0.115 0.000 0.992 137 F HN 0.086 nan 8.300 nan 0.000 0.524 138 N N 1.628 120.382 118.700 0.091 0.000 2.469 138 N HA 0.242 5.075 4.740 0.155 0.000 0.253 138 N C -2.080 173.469 175.510 0.066 0.000 0.970 138 N CA -2.524 50.572 53.050 0.077 0.000 0.940 138 N CB 1.761 40.277 38.487 0.047 0.000 1.128 138 N HN -0.166 nan 8.380 nan 0.000 0.503 139 P HA -0.001 nan 4.420 nan 0.000 0.225 139 P C 0.472 177.809 177.300 0.061 0.000 1.148 139 P CA 0.760 63.904 63.100 0.073 0.000 0.779 139 P CB 0.428 32.172 31.700 0.073 0.000 0.780 140 N N -0.050 118.681 118.700 0.051 0.000 2.459 140 N HA -0.017 4.816 4.740 0.155 0.000 0.181 140 N C 0.715 176.252 175.510 0.046 0.000 1.046 140 N CA 0.487 53.564 53.050 0.046 0.000 0.904 140 N CB -0.350 38.158 38.487 0.035 0.000 0.964 140 N HN 0.083 nan 8.380 nan 0.000 0.444 141 A N 1.181 124.027 122.820 0.042 0.000 2.294 141 A HA 0.418 4.831 4.320 0.155 0.000 0.316 141 A C 0.064 177.683 177.584 0.059 0.000 1.359 141 A CA -0.505 51.556 52.037 0.039 0.000 0.956 141 A CB 0.399 19.409 19.000 0.016 0.000 1.155 141 A HN -0.068 nan 8.150 nan 0.000 0.544 142 V N 3.529 123.500 119.914 0.095 0.000 2.521 142 V HA 0.089 4.302 4.120 0.155 0.000 0.286 142 V C 0.406 176.577 176.094 0.129 0.000 1.034 142 V CA 0.195 62.576 62.300 0.135 0.000 1.045 142 V CB 0.423 32.379 31.823 0.222 0.000 0.974 142 V HN 0.849 nan 8.190 nan 0.000 0.480 143 K N 3.385 123.835 120.400 0.083 0.000 2.098 143 K HA 0.723 5.136 4.320 0.155 0.000 0.258 143 K C -0.696 175.887 176.600 -0.027 0.000 0.973 143 K CA -0.362 55.947 56.287 0.035 0.000 0.898 143 K CB 1.978 34.492 32.500 0.025 0.000 1.057 143 K HN 0.451 nan 8.250 nan 0.000 0.447 144 V N 4.027 123.872 119.914 -0.116 0.000 2.925 144 V HA 0.635 4.848 4.120 0.155 0.000 0.311 144 V C -1.530 174.425 176.094 -0.233 0.000 1.104 144 V CA -0.823 61.264 62.300 -0.354 0.000 0.954 144 V CB 1.685 33.128 31.823 -0.633 0.000 1.022 144 V HN 0.716 nan 8.190 nan 0.000 0.427 145 I N 3.510 123.941 120.570 -0.231 0.000 2.689 145 I HA 0.829 5.092 4.170 0.155 0.000 0.299 145 I C -0.409 175.613 176.117 -0.158 0.000 1.059 145 I CA -0.211 61.007 61.300 -0.137 0.000 1.055 145 I CB 1.866 39.839 38.000 -0.044 0.000 1.243 145 I HN 0.789 nan 8.210 nan 0.000 0.425 146 T N 1.061 115.542 114.554 -0.121 0.000 2.942 146 T HA 0.586 5.029 4.350 0.155 0.000 0.289 146 T C -0.282 174.389 174.700 -0.048 0.000 1.044 146 T CA -0.637 61.398 62.100 -0.107 0.000 1.023 146 T CB 1.977 70.751 68.868 -0.156 0.000 1.123 146 T HN 0.768 nan 8.240 nan 0.000 0.512 147 D N -0.222 120.173 120.400 -0.008 0.000 2.478 147 D HA 0.182 4.915 4.640 0.155 0.000 0.269 147 D C 1.341 177.643 176.300 0.005 0.000 1.232 147 D CA -0.927 53.084 54.000 0.019 0.000 1.059 147 D CB 0.622 41.462 40.800 0.067 0.000 1.104 147 D HN 0.773 nan 8.370 nan 0.000 0.566 148 K N -0.926 119.486 120.400 0.019 0.000 2.360 148 K HA -0.056 4.357 4.320 0.155 0.000 0.201 148 K C 0.933 177.541 176.600 0.015 0.000 1.046 148 K CA 0.930 57.223 56.287 0.009 0.000 0.945 148 K CB -0.181 32.329 32.500 0.016 0.000 0.750 148 K HN 0.158 nan 8.250 nan 0.000 0.464 149 S N -0.123 115.609 115.700 0.053 0.000 2.556 149 S HA 0.205 4.768 4.470 0.155 0.000 0.216 149 S C 1.037 175.564 174.600 -0.121 0.000 0.970 149 S CA 0.206 58.447 58.200 0.067 0.000 0.912 149 S CB 0.768 64.130 63.200 0.270 0.000 0.790 149 S HN 0.719 nan 8.310 nan 0.000 0.504 150 G N 0.664 109.352 108.800 -0.188 0.000 2.175 150 G HA2 -0.248 3.805 3.960 0.155 0.000 0.244 150 G HA3 -0.248 3.805 3.960 0.155 0.000 0.244 150 G C -0.202 174.351 174.900 -0.579 0.000 0.982 150 G CA -0.387 44.450 45.100 -0.439 0.000 0.641 150 G HN 0.478 nan 8.290 nan 0.000 0.527 151 Y N 1.299 121.544 120.300 -0.093 0.000 2.304 151 Y HA 0.603 5.238 4.550 0.142 0.000 0.328 151 Y C 1.041 176.893 175.900 -0.080 0.000 1.123 151 Y CA -0.214 57.853 58.100 -0.054 0.000 1.218 151 Y CB 1.118 39.590 38.460 0.019 0.000 1.207 151 Y HN 0.457 nan 8.280 nan 0.000 0.495 152 A N 4.086 126.941 122.820 0.059 0.000 2.511 152 A HA 0.160 4.573 4.320 0.155 0.000 0.242 152 A C 0.771 178.370 177.584 0.026 0.000 1.069 152 A CA -0.102 51.887 52.037 -0.081 0.000 0.763 152 A CB 0.063 18.972 19.000 -0.152 0.000 1.001 152 A HN 1.046 nan 8.150 nan 0.000 0.498 153 L N 0.925 122.142 121.223 -0.010 0.000 2.168 153 L HA 0.169 4.601 4.340 0.155 0.000 0.203 153 L C 0.277 177.263 176.870 0.192 0.000 1.078 153 L CA 0.888 55.773 54.840 0.076 0.000 0.780 153 L CB -0.094 41.998 42.059 0.054 0.000 0.939 153 L HN 0.783 nan 8.230 nan 0.000 0.451 154 Y N -1.444 118.808 120.300 -0.079 0.000 2.604 154 Y HA 0.433 5.008 4.550 0.041 0.000 0.331 154 Y C -1.613 174.206 175.900 -0.135 0.000 1.158 154 Y CA -1.811 56.293 58.100 0.007 0.000 1.056 154 Y CB 1.239 39.723 38.460 0.041 0.000 1.330 154 Y HN -0.228 nan 8.280 nan 0.000 0.457 155 F N 2.628 122.207 119.950 -0.619 0.000 2.508 155 F HA 0.760 5.379 4.527 0.153 0.000 0.325 155 F C 0.110 175.439 175.800 -0.784 0.000 1.090 155 F CA -0.564 57.134 58.000 -0.503 0.000 0.945 155 F CB 2.283 41.070 39.000 -0.355 0.000 1.156 155 F HN 0.357 nan 8.300 nan 0.000 0.463 156 S N 1.215 116.809 115.700 -0.175 0.000 2.570 156 S HA 0.453 5.016 4.470 0.155 0.000 0.270 156 S C 0.241 174.870 174.600 0.049 0.000 1.149 156 S CA -0.779 57.375 58.200 -0.076 0.000 0.837 156 S CB 1.474 64.739 63.200 0.108 0.000 1.124 156 S HN 0.729 nan 8.310 nan 0.000 0.465 157 R N 0.947 121.492 120.500 0.074 0.000 2.297 157 R HA 0.291 4.723 4.340 0.155 0.000 0.197 157 R C 0.886 177.252 176.300 0.110 0.000 0.943 157 R CA 0.480 56.632 56.100 0.086 0.000 1.038 157 R CB -0.059 30.288 30.300 0.078 0.000 0.957 157 R HN 0.570 nan 8.270 nan 0.000 0.484 158 A N 1.026 123.929 122.820 0.139 0.000 2.366 158 A HA 0.183 4.596 4.320 0.155 0.000 0.249 158 A C 0.050 177.750 177.584 0.193 0.000 1.084 158 A CA -0.071 52.073 52.037 0.178 0.000 0.794 158 A CB 0.427 19.540 19.000 0.188 0.000 1.034 158 A HN 0.062 nan 8.150 nan 0.000 0.491 159 T N 2.556 117.272 114.554 0.269 0.000 2.855 159 T HA 0.429 4.872 4.350 0.155 0.000 0.290 159 T C 0.249 175.143 174.700 0.324 0.000 0.941 159 T CA 0.441 62.669 62.100 0.213 0.000 1.030 159 T CB -1.230 67.709 68.868 0.117 0.000 0.935 159 T HN 0.503 nan 8.240 nan 0.000 0.564 160 I N 1.039 121.730 120.570 0.202 0.000 2.797 160 I HA 0.678 4.941 4.170 0.155 0.000 0.307 160 I C -2.358 173.830 176.117 0.119 0.000 1.033 160 I CA -3.413 58.009 61.300 0.203 0.000 1.071 160 I CB 1.374 39.494 38.000 0.200 0.000 1.255 160 I HN 0.198 nan 8.210 nan 0.000 0.445 161 P HA -0.230 nan 4.420 nan 0.000 0.263 161 P C -0.869 176.552 177.300 0.203 0.000 1.145 161 P CA 0.388 63.566 63.100 0.131 0.000 0.755 161 P CB 0.322 32.048 31.700 0.043 0.000 0.746 162 W N 4.499 125.849 121.300 0.083 0.000 2.419 162 W HA 0.075 4.821 4.660 0.142 0.000 0.312 162 W C -0.177 176.258 176.519 -0.141 0.000 1.323 162 W CA 0.074 57.498 57.345 0.132 0.000 1.293 162 W CB 0.468 30.026 29.460 0.163 0.000 1.324 162 W HN 0.370 nan 8.180 nan 0.000 0.512 163 D N 6.267 126.017 120.400 -1.083 0.000 2.374 163 D HA 0.004 4.737 4.640 0.155 0.000 0.240 163 D C 1.518 177.355 176.300 -0.772 0.000 1.229 163 D CA 0.148 53.526 54.000 -1.036 0.000 0.895 163 D CB 0.670 40.579 40.800 -1.486 0.000 1.046 163 D HN 0.447 nan 8.370 nan 0.000 0.498 164 R N 3.103 123.489 120.500 -0.190 0.000 2.083 164 R HA -0.152 4.280 4.340 0.155 0.000 0.237 164 R C 0.441 176.750 176.300 0.015 0.000 1.137 164 R CA 1.348 57.509 56.100 0.102 0.000 0.951 164 R CB 0.194 30.585 30.300 0.152 0.000 0.851 164 R HN 0.426 nan 8.270 nan 0.000 0.434 165 D N -0.149 120.208 120.400 -0.071 0.000 2.224 165 D HA -0.069 4.664 4.640 0.155 0.000 0.205 165 D C 1.341 177.606 176.300 -0.058 0.000 0.965 165 D CA 0.766 54.740 54.000 -0.043 0.000 0.852 165 D CB -0.159 40.613 40.800 -0.047 0.000 0.947 165 D HN 0.279 nan 8.370 nan 0.000 0.494 166 N N -0.321 118.280 118.700 -0.165 0.000 2.402 166 N HA -0.020 4.813 4.740 0.155 0.000 0.174 166 N C 1.123 176.698 175.510 0.108 0.000 1.027 166 N CA 0.260 53.263 53.050 -0.078 0.000 0.891 166 N CB 0.055 38.456 38.487 -0.144 0.000 1.016 166 N HN 0.100 nan 8.380 nan 0.000 0.439 167 F N 1.271 121.110 119.950 -0.185 0.000 2.780 167 F HA 0.302 4.917 4.527 0.147 0.000 0.299 167 F C 2.094 177.884 175.800 -0.018 0.000 1.146 167 F CA -0.703 57.151 58.000 -0.245 0.000 1.428 167 F CB -0.844 37.627 39.000 -0.882 0.000 1.115 167 F HN -0.057 nan 8.300 nan 0.000 0.583 168 A N -0.221 122.748 122.820 0.248 0.000 2.072 168 A HA -0.025 4.388 4.320 0.155 0.000 0.216 168 A C 1.382 179.041 177.584 0.124 0.000 1.156 168 A CA 0.152 52.325 52.037 0.226 0.000 0.701 168 A CB -0.356 18.767 19.000 0.205 0.000 0.816 168 A HN 0.137 nan 8.150 nan 0.000 0.458 169 K N -0.679 119.777 120.400 0.094 0.000 2.230 169 K HA 0.403 4.816 4.320 0.155 0.000 0.253 169 K C 1.348 177.965 176.600 0.030 0.000 1.008 169 K CA 0.062 56.382 56.287 0.055 0.000 0.910 169 K CB 0.479 33.007 32.500 0.047 0.000 0.994 169 K HN 0.155 nan 8.250 nan 0.000 0.495 170 A N 1.892 124.721 122.820 0.016 0.000 1.883 170 A HA -0.131 4.282 4.320 0.155 0.000 0.217 170 A C 0.311 177.885 177.584 -0.016 0.000 1.186 170 A CA 1.442 53.477 52.037 -0.003 0.000 0.624 170 A CB -0.148 18.852 19.000 -0.000 0.000 0.822 170 A HN 0.685 nan 8.150 nan 0.000 0.444 171 D N 0.447 120.846 120.400 -0.002 0.000 2.412 171 D HA 0.362 5.095 4.640 0.155 0.000 0.224 171 D C -0.820 175.492 176.300 0.020 0.000 1.093 171 D CA -0.094 53.906 54.000 -0.001 0.000 0.850 171 D CB 1.033 41.836 40.800 0.005 0.000 1.046 171 D HN 0.180 nan 8.370 nan 0.000 0.507 172 K N 1.445 121.850 120.400 0.009 0.000 2.127 172 K HA 0.358 4.770 4.320 0.155 0.000 0.261 172 K C 0.184 176.880 176.600 0.161 0.000 1.129 172 K CA -0.336 55.996 56.287 0.076 0.000 0.993 172 K CB 0.681 33.137 32.500 -0.075 0.000 1.410 172 K HN 0.367 nan 8.250 nan 0.000 0.380 173 A N 3.330 126.243 122.820 0.155 0.000 2.511 173 A HA 0.171 4.584 4.320 0.155 0.000 0.242 173 A C 0.006 177.717 177.584 0.211 0.000 1.069 173 A CA -0.087 52.029 52.037 0.131 0.000 0.763 173 A CB -0.076 18.965 19.000 0.068 0.000 1.001 173 A HN 0.737 nan 8.150 nan 0.000 0.498 174 I N 3.750 124.413 120.570 0.155 0.000 2.412 174 I HA 0.152 4.414 4.170 0.155 0.000 0.279 174 I C 0.989 177.141 176.117 0.058 0.000 1.063 174 I CA -0.269 61.124 61.300 0.156 0.000 1.193 174 I CB 1.478 39.546 38.000 0.113 0.000 1.370 174 I HN 0.594 nan 8.210 nan 0.000 0.479 175 V N 2.489 122.414 119.914 0.018 0.000 3.590 175 V HA 0.191 4.404 4.120 0.155 0.000 0.265 175 V C 0.434 176.513 176.094 -0.025 0.000 1.239 175 V CA 0.459 62.751 62.300 -0.013 0.000 1.117 175 V CB -0.426 31.377 31.823 -0.034 0.000 0.818 175 V HN 0.731 nan 8.190 nan 0.000 0.451 176 Q N 0.251 120.033 119.800 -0.029 0.000 2.416 176 Q HA 0.590 5.023 4.340 0.155 0.000 0.281 176 Q C -3.318 172.669 176.000 -0.022 0.000 1.067 176 Q CA -2.037 53.748 55.803 -0.031 0.000 0.809 176 Q CB 1.619 30.329 28.738 -0.046 0.000 1.418 176 Q HN 0.210 nan 8.270 nan 0.000 0.411 177 P HA 0.269 nan 4.420 nan 0.000 0.272 177 P C -0.636 176.646 177.300 -0.029 0.000 1.230 177 P CA -0.327 62.758 63.100 -0.025 0.000 0.788 177 P CB 0.599 32.282 31.700 -0.027 0.000 0.949 178 L N 0.404 121.607 121.223 -0.033 0.000 2.335 178 L HA 0.435 4.868 4.340 0.155 0.000 0.268 178 L C 0.317 177.164 176.870 -0.038 0.000 1.016 178 L CA -0.669 54.151 54.840 -0.035 0.000 0.805 178 L CB 0.325 42.359 42.059 -0.042 0.000 1.311 178 L HN 0.187 nan 8.230 nan 0.000 0.456 179 L N 1.499 122.698 121.223 -0.039 0.000 2.287 179 L HA 0.517 4.950 4.340 0.155 0.000 0.287 179 L C -0.076 176.784 176.870 -0.016 0.000 1.022 179 L CA -0.419 54.398 54.840 -0.038 0.000 0.814 179 L CB 1.194 43.218 42.059 -0.059 0.000 1.217 179 L HN 0.512 nan 8.230 nan 0.000 0.420 180 R N 3.126 123.623 120.500 -0.004 0.000 2.254 180 R HA 0.199 4.632 4.340 0.155 0.000 0.318 180 R C -0.123 176.217 176.300 0.068 0.000 1.031 180 R CA -0.577 55.539 56.100 0.027 0.000 0.905 180 R CB 0.644 30.946 30.300 0.002 0.000 1.050 180 R HN 0.623 nan 8.270 nan 0.000 0.456 181 H N 5.557 124.643 119.070 0.027 0.000 2.886 181 H HA 0.065 4.723 4.556 0.171 0.000 0.329 181 H C -0.462 174.869 175.328 0.004 0.000 1.044 181 H CA 0.158 56.242 56.048 0.061 0.000 1.456 181 H CB 0.592 30.484 29.762 0.217 0.000 1.464 181 H HN 0.496 nan 8.280 nan 0.000 0.573 182 I N 3.900 124.168 120.570 -0.503 0.000 2.336 182 I HA 0.089 4.352 4.170 0.155 0.000 0.292 182 I C 1.205 176.824 176.117 -0.831 0.000 0.991 182 I CA -0.452 60.556 61.300 -0.486 0.000 1.227 182 I CB 1.631 39.470 38.000 -0.268 0.000 1.366 182 I HN 0.741 nan 8.210 nan 0.000 0.466 183 G N 7.788 116.262 108.800 -0.544 0.000 3.180 183 G HA2 0.250 4.303 3.960 0.155 0.000 0.252 183 G HA3 0.250 4.303 3.960 0.155 0.000 0.252 183 G C -0.170 174.520 174.900 -0.350 0.000 0.871 183 G CA 0.134 44.968 45.100 -0.444 0.000 1.979 183 G HN 0.544 nan 8.290 nan 0.000 0.624 184 I N -0.108 120.153 120.570 -0.515 0.000 2.498 184 I HA 0.669 4.931 4.170 0.155 0.000 0.290 184 I C -1.493 174.358 176.117 -0.443 0.000 1.032 184 I CA -1.383 59.737 61.300 -0.301 0.000 1.073 184 I CB 1.859 39.760 38.000 -0.164 0.000 1.251 184 I HN 0.133 nan 8.210 nan 0.000 0.426 185 Y N 5.454 125.733 120.300 -0.034 0.000 2.477 185 Y HA 0.724 5.362 4.550 0.146 0.000 0.347 185 Y C 0.015 175.782 175.900 -0.221 0.000 0.981 185 Y CA -0.781 57.202 58.100 -0.196 0.000 1.033 185 Y CB 2.174 40.388 38.460 -0.410 0.000 1.245 185 Y HN 0.573 nan 8.280 nan 0.000 0.455 186 A N 2.877 125.632 122.820 -0.109 0.000 2.304 186 A HA 0.808 5.221 4.320 0.155 0.000 0.323 186 A C -1.845 175.627 177.584 -0.187 0.000 1.195 186 A CA -0.528 51.462 52.037 -0.079 0.000 0.826 186 A CB 0.211 19.167 19.000 -0.075 0.000 1.184 186 A HN 0.687 nan 8.150 nan 0.000 0.496 187 Y N 0.591 120.957 120.300 0.111 0.000 2.485 187 Y HA 0.545 5.188 4.550 0.155 0.000 0.345 187 Y C 0.670 176.621 175.900 0.085 0.000 0.998 187 Y CA -0.739 57.429 58.100 0.114 0.000 1.059 187 Y CB 1.654 40.224 38.460 0.184 0.000 1.234 187 Y HN 0.696 nan 8.280 nan 0.000 0.461 188 R N 0.766 121.401 120.500 0.225 0.000 2.438 188 R HA 0.353 4.786 4.340 0.155 0.000 0.287 188 R C 0.956 177.393 176.300 0.228 0.000 1.077 188 R CA 0.363 56.569 56.100 0.177 0.000 1.034 188 R CB 0.926 31.290 30.300 0.108 0.000 0.993 188 R HN 1.020 nan 8.270 nan 0.000 0.459 189 A N 3.278 126.209 122.820 0.185 0.000 1.917 189 A HA -0.173 4.240 4.320 0.155 0.000 0.219 189 A C 2.084 179.729 177.584 0.103 0.000 1.182 189 A CA 2.043 54.168 52.037 0.148 0.000 0.633 189 A CB -0.952 18.137 19.000 0.149 0.000 0.819 189 A HN 0.937 nan 8.150 nan 0.000 0.448 190 G N -1.837 107.028 108.800 0.109 0.000 2.448 190 G HA2 -0.204 3.849 3.960 0.155 0.000 0.219 190 G HA3 -0.204 3.849 3.960 0.155 0.000 0.219 190 G C 1.356 176.292 174.900 0.060 0.000 1.127 190 G CA 1.050 46.190 45.100 0.068 0.000 0.766 190 G HN 0.513 nan 8.290 nan 0.000 0.552 191 F N 1.439 121.368 119.950 -0.035 0.000 2.325 191 F HA 0.121 4.739 4.527 0.150 0.000 0.299 191 F C 2.334 178.073 175.800 -0.102 0.000 1.090 191 F CA 0.435 58.385 58.000 -0.083 0.000 1.392 191 F CB -0.009 38.983 39.000 -0.013 0.000 1.053 191 F HN 0.117 nan 8.300 nan 0.000 0.521 192 I N 0.090 120.576 120.570 -0.140 0.000 2.226 192 I HA -0.317 3.946 4.170 0.155 0.000 0.245 192 I C 1.781 177.708 176.117 -0.315 0.000 1.100 192 I CA 1.622 62.768 61.300 -0.256 0.000 1.374 192 I CB -0.719 37.135 38.000 -0.243 0.000 1.057 192 I HN 0.094 nan 8.210 nan 0.000 0.413 193 N N 0.250 118.794 118.700 -0.260 0.000 2.270 193 N HA -0.147 4.686 4.740 0.155 0.000 0.181 193 N C 1.918 177.212 175.510 -0.361 0.000 1.016 193 N CA 1.853 54.751 53.050 -0.253 0.000 0.870 193 N CB -0.239 38.151 38.487 -0.161 0.000 0.979 193 N HN 0.463 nan 8.380 nan 0.000 0.431 194 T N -1.738 112.525 114.554 -0.485 0.000 2.746 194 T HA -0.212 4.231 4.350 0.155 0.000 0.267 194 T C 1.879 175.886 174.700 -1.155 0.000 1.039 194 T CA 0.874 62.531 62.100 -0.738 0.000 1.142 194 T CB -0.740 67.703 68.868 -0.709 0.000 0.866 194 T HN 0.236 nan 8.240 nan 0.000 0.444 195 Y N 2.127 121.586 120.300 -1.401 0.000 2.224 195 Y HA 0.113 4.756 4.550 0.155 0.000 0.289 195 Y C 2.030 177.662 175.900 -0.447 0.000 1.146 195 Y CA 0.421 57.874 58.100 -1.078 0.000 1.182 195 Y CB -0.632 37.200 38.460 -1.046 0.000 0.983 195 Y HN 0.222 nan 8.280 nan 0.000 0.524 196 L N -0.469 120.475 121.223 -0.466 0.000 2.072 196 L HA -0.151 4.282 4.340 0.155 0.000 0.205 196 L C 1.779 178.523 176.870 -0.210 0.000 1.079 196 L CA 1.457 56.086 54.840 -0.353 0.000 0.752 196 L CB -0.522 41.365 42.059 -0.287 0.000 0.906 196 L HN 0.044 nan 8.230 nan 0.000 0.436 197 D N -1.302 118.960 120.400 -0.230 0.000 2.350 197 D HA -0.114 4.619 4.640 0.155 0.000 0.216 197 D C 0.535 176.838 176.300 0.007 0.000 0.968 197 D CA 0.401 54.327 54.000 -0.124 0.000 0.894 197 D CB -0.011 40.699 40.800 -0.149 0.000 0.909 197 D HN 0.086 nan 8.370 nan 0.000 0.520 198 W N 2.006 123.212 121.300 -0.157 0.000 2.181 198 W HA 0.135 4.891 4.660 0.161 0.000 0.335 198 W C 1.086 177.591 176.519 -0.023 0.000 1.310 198 W CA -0.973 56.247 57.345 -0.208 0.000 1.226 198 W CB -0.187 29.006 29.460 -0.444 0.000 1.155 198 W HN -0.077 nan 8.180 nan 0.000 0.565 199 Q N 5.154 125.175 119.800 0.367 0.000 2.255 199 Q HA 0.060 4.493 4.340 0.155 0.000 0.280 199 Q C -1.952 174.264 176.000 0.360 0.000 1.068 199 Q CA -1.333 54.674 55.803 0.341 0.000 0.911 199 Q CB 0.475 29.436 28.738 0.372 0.000 1.157 199 Q HN -0.015 nan 8.270 nan 0.000 0.380 200 P HA -0.070 nan 4.420 nan 0.000 0.266 200 P C -1.019 176.218 177.300 -0.106 0.000 1.195 200 P CA 0.203 63.341 63.100 0.063 0.000 0.768 200 P CB 0.817 32.520 31.700 0.005 0.000 0.838 201 S N 1.994 117.556 115.700 -0.229 0.000 2.687 201 S HA 0.227 4.789 4.470 0.155 0.000 0.283 201 S C 1.028 175.360 174.600 -0.447 0.000 1.170 201 S CA -0.536 57.250 58.200 -0.690 0.000 1.008 201 S CB 1.183 63.855 63.200 -0.879 0.000 1.026 201 S HN 0.304 nan 8.310 nan 0.000 0.541 202 Q N 0.497 119.983 119.800 -0.523 0.000 2.079 202 Q HA 0.019 4.452 4.340 0.155 0.000 0.200 202 Q C 2.070 177.958 176.000 -0.187 0.000 0.974 202 Q CA 1.364 57.001 55.803 -0.277 0.000 0.840 202 Q CB -0.751 27.848 28.738 -0.230 0.000 0.898 202 Q HN 0.799 nan 8.270 nan 0.000 0.430 203 L N 1.125 122.217 121.223 -0.218 0.000 2.043 203 L HA -0.255 4.177 4.340 0.155 0.000 0.212 203 L C 2.538 179.405 176.870 -0.005 0.000 1.075 203 L CA 1.976 56.788 54.840 -0.047 0.000 0.752 203 L CB -0.639 41.444 42.059 0.040 0.000 0.891 203 L HN 0.402 nan 8.230 nan 0.000 0.432 204 E N 0.215 120.392 120.200 -0.038 0.000 2.150 204 E HA -0.220 4.223 4.350 0.155 0.000 0.193 204 E C 1.946 178.545 176.600 -0.001 0.000 0.985 204 E CA 0.906 57.310 56.400 0.008 0.000 0.814 204 E CB -0.098 29.621 29.700 0.031 0.000 0.752 204 E HN 0.472 nan 8.360 nan 0.000 0.466 205 K N 0.560 120.943 120.400 -0.029 0.000 2.076 205 K HA 0.010 4.423 4.320 0.155 0.000 0.204 205 K C 2.284 178.881 176.600 -0.005 0.000 1.051 205 K CA 1.120 57.394 56.287 -0.021 0.000 0.949 205 K CB -0.069 32.406 32.500 -0.041 0.000 0.726 205 K HN 0.195 nan 8.250 nan 0.000 0.443 206 I N 1.473 122.040 120.570 -0.005 0.000 2.142 206 I HA -0.241 4.022 4.170 0.155 0.000 0.240 206 I C 2.183 178.320 176.117 0.034 0.000 1.078 206 I CA 1.339 62.647 61.300 0.013 0.000 1.343 206 I CB -0.131 37.880 38.000 0.017 0.000 1.046 206 I HN 0.155 nan 8.210 nan 0.000 0.405 207 E N -0.320 119.908 120.200 0.046 0.000 2.371 207 E HA -0.110 4.333 4.350 0.155 0.000 0.194 207 E C 0.903 177.528 176.600 0.041 0.000 1.012 207 E CA 0.290 56.722 56.400 0.055 0.000 0.860 207 E CB -0.023 29.715 29.700 0.063 0.000 0.811 207 E HN 0.510 nan 8.360 nan 0.000 0.502 208 C N 1.048 120.367 119.300 0.032 0.000 4.300 208 C HA -0.197 4.356 4.460 0.155 0.000 0.304 208 C C -0.040 174.972 174.990 0.037 0.000 1.367 208 C CA 0.111 59.148 59.018 0.031 0.000 2.032 208 C CB -2.342 25.418 27.740 0.033 0.000 1.285 208 C HN 0.262 nan 8.230 nan 0.000 0.737 209 L N 1.933 123.173 121.223 0.029 0.000 2.388 209 L HA 0.306 4.739 4.340 0.155 0.000 0.267 209 L C 1.403 178.289 176.870 0.026 0.000 0.995 209 L CA -0.121 54.729 54.840 0.016 0.000 0.864 209 L CB 1.058 43.100 42.059 -0.028 0.000 1.216 209 L HN 0.553 nan 8.230 nan 0.000 0.430 210 E N 2.903 123.138 120.200 0.058 0.000 2.130 210 E HA -0.299 4.143 4.350 0.155 0.000 0.196 210 E C 1.272 177.981 176.600 0.182 0.000 0.998 210 E CA 1.465 57.934 56.400 0.114 0.000 0.806 210 E CB 0.050 29.826 29.700 0.127 0.000 0.738 210 E HN 0.792 nan 8.360 nan 0.000 0.459 211 Q N 1.423 121.241 119.800 0.029 0.000 2.364 211 Q HA -0.098 4.335 4.340 0.155 0.000 0.207 211 Q C 2.240 178.237 176.000 -0.005 0.000 0.970 211 Q CA 0.950 56.700 55.803 -0.090 0.000 0.888 211 Q CB -0.458 28.021 28.738 -0.432 0.000 0.951 211 Q HN 0.445 nan 8.270 nan 0.000 0.469 212 L N 0.652 121.899 121.223 0.041 0.000 2.265 212 L HA -0.071 4.362 4.340 0.155 0.000 0.215 212 L C 2.883 179.911 176.870 0.264 0.000 1.117 212 L CA 1.052 55.985 54.840 0.154 0.000 0.782 212 L CB -0.506 41.634 42.059 0.134 0.000 0.914 212 L HN 0.234 nan 8.230 nan 0.000 0.441 213 R N 0.248 120.933 120.500 0.308 0.000 2.103 213 R HA -0.173 4.260 4.340 0.155 0.000 0.242 213 R C 2.171 178.777 176.300 0.511 0.000 1.142 213 R CA 1.752 58.127 56.100 0.459 0.000 0.960 213 R CB -0.192 30.445 30.300 0.562 0.000 0.858 213 R HN 0.175 nan 8.270 nan 0.000 0.439 214 V N 1.443 121.631 119.914 0.457 0.000 2.261 214 V HA -0.270 3.943 4.120 0.155 0.000 0.246 214 V C 2.437 178.689 176.094 0.264 0.000 1.047 214 V CA 1.827 64.390 62.300 0.439 0.000 1.015 214 V CB -0.472 31.553 31.823 0.337 0.000 0.642 214 V HN 0.352 nan 8.190 nan 0.000 0.446 215 L N -1.698 119.680 121.223 0.259 0.000 2.046 215 L HA -0.207 4.226 4.340 0.155 0.000 0.208 215 L C 2.355 179.337 176.870 0.187 0.000 1.077 215 L CA 2.076 57.054 54.840 0.231 0.000 0.747 215 L CB -0.593 41.648 42.059 0.303 0.000 0.896 215 L HN 0.505 nan 8.230 nan 0.000 0.432 216 W N 0.514 121.831 121.300 0.028 0.000 2.363 216 W HA -0.170 4.566 4.660 0.126 0.000 0.296 216 W C 2.573 178.930 176.519 -0.270 0.000 1.212 216 W CA 1.253 58.540 57.345 -0.097 0.000 1.260 216 W CB -0.175 29.221 29.460 -0.107 0.000 1.131 216 W HN 0.154 nan 8.180 nan 0.000 0.530 217 H N -0.643 118.281 119.070 -0.242 0.000 2.556 217 H HA 0.134 4.783 4.556 0.155 0.000 0.268 217 H C 1.858 176.929 175.328 -0.428 0.000 0.996 217 H CA 1.195 56.874 56.048 -0.616 0.000 1.157 217 H CB -0.329 28.612 29.762 -1.368 0.000 1.355 217 H HN 0.328 nan 8.280 nan 0.000 0.597 218 G N 0.785 109.481 108.800 -0.174 0.000 2.157 218 G HA2 -0.218 3.835 3.960 0.155 0.000 0.239 218 G HA3 -0.218 3.835 3.960 0.155 0.000 0.239 218 G C 0.215 175.109 174.900 -0.010 0.000 0.982 218 G CA -0.054 44.983 45.100 -0.105 0.000 0.650 218 G HN 0.270 nan 8.290 nan 0.000 0.527 219 E N 0.233 120.470 120.200 0.062 0.000 2.280 219 E HA 0.536 4.979 4.350 0.155 0.000 0.264 219 E C 0.266 176.919 176.600 0.089 0.000 1.064 219 E CA -0.378 56.097 56.400 0.124 0.000 0.900 219 E CB 0.716 30.615 29.700 0.332 0.000 1.123 219 E HN 0.136 nan 8.360 nan 0.000 0.418 220 K N 1.259 121.678 120.400 0.032 0.000 2.123 220 K HA 0.515 4.928 4.320 0.155 0.000 0.259 220 K C -0.147 176.538 176.600 0.141 0.000 0.960 220 K CA -0.617 55.698 56.287 0.047 0.000 0.872 220 K CB 1.118 33.517 32.500 -0.168 0.000 1.079 220 K HN 0.396 nan 8.250 nan 0.000 0.440 221 I N 2.274 123.002 120.570 0.263 0.000 2.410 221 I HA 0.129 4.392 4.170 0.155 0.000 0.286 221 I C 0.290 176.604 176.117 0.328 0.000 1.009 221 I CA -0.736 60.727 61.300 0.271 0.000 1.111 221 I CB 1.406 39.587 38.000 0.300 0.000 1.262 221 I HN 0.436 nan 8.210 nan 0.000 0.443 222 H N 6.519 125.694 119.070 0.175 0.000 2.683 222 H HA 0.449 5.101 4.556 0.161 0.000 0.339 222 H C -1.372 173.935 175.328 -0.035 0.000 1.081 222 H CA -0.002 56.005 56.048 -0.067 0.000 1.432 222 H CB 1.408 31.069 29.762 -0.168 0.000 1.462 222 H HN 0.289 nan 8.280 nan 0.000 0.557 223 V N 3.868 123.386 119.914 -0.660 0.000 2.638 223 V HA 0.568 4.781 4.120 0.155 0.000 0.306 223 V C -0.352 175.462 176.094 -0.466 0.000 1.052 223 V CA -0.665 61.427 62.300 -0.346 0.000 0.885 223 V CB 1.312 33.003 31.823 -0.219 0.000 0.999 223 V HN 0.948 nan 8.190 nan 0.000 0.424 224 A N 3.705 126.410 122.820 -0.192 0.000 2.454 224 A HA 0.876 5.289 4.320 0.155 0.000 0.302 224 A C -0.764 176.777 177.584 -0.071 0.000 1.079 224 A CA -0.673 51.296 52.037 -0.113 0.000 0.731 224 A CB 1.869 20.878 19.000 0.015 0.000 1.299 224 A HN 0.655 nan 8.150 nan 0.000 0.413 225 V N 1.978 121.853 119.914 -0.064 0.000 2.521 225 V HA 0.377 4.589 4.120 0.155 0.000 0.286 225 V C 1.186 177.255 176.094 -0.042 0.000 1.034 225 V CA 0.231 62.500 62.300 -0.052 0.000 1.045 225 V CB 0.592 32.386 31.823 -0.048 0.000 0.974 225 V HN 1.201 nan 8.190 nan 0.000 0.480 226 A N 5.350 128.144 122.820 -0.044 0.000 2.565 226 A HA 0.212 4.625 4.320 0.155 0.000 0.237 226 A C 1.176 178.739 177.584 -0.034 0.000 1.053 226 A CA -0.066 51.945 52.037 -0.042 0.000 0.755 226 A CB -0.046 18.925 19.000 -0.047 0.000 0.980 226 A HN 0.919 nan 8.150 nan 0.000 0.506 227 L N 0.598 121.802 121.223 -0.031 0.000 2.131 227 L HA -0.038 4.395 4.340 0.155 0.000 0.210 227 L C 1.257 178.114 176.870 -0.023 0.000 1.092 227 L CA 1.421 56.246 54.840 -0.025 0.000 0.759 227 L CB -0.090 41.955 42.059 -0.023 0.000 0.903 227 L HN 0.855 nan 8.230 nan 0.000 0.435 228 E N -0.185 120.001 120.200 -0.024 0.000 2.260 228 E HA 0.447 4.889 4.350 0.155 0.000 0.266 228 E C -0.995 175.589 176.600 -0.026 0.000 0.887 228 E CA -0.644 55.743 56.400 -0.021 0.000 0.777 228 E CB 1.699 31.390 29.700 -0.015 0.000 1.205 228 E HN 0.074 nan 8.360 nan 0.000 0.414 229 A N 5.759 128.563 122.820 -0.027 0.000 2.484 229 A HA 0.317 4.730 4.320 0.155 0.000 0.268 229 A C -2.099 175.466 177.584 -0.031 0.000 1.114 229 A CA -0.966 51.052 52.037 -0.031 0.000 0.780 229 A CB -0.247 18.736 19.000 -0.029 0.000 1.061 229 A HN 0.422 nan 8.150 nan 0.000 0.505 230 P HA 0.349 nan 4.420 nan 0.000 0.275 230 P C -2.514 174.765 177.300 -0.034 0.000 1.227 230 P CA -1.025 62.054 63.100 -0.035 0.000 0.781 230 P CB -0.066 31.608 31.700 -0.044 0.000 0.906 231 P HA 0.150 nan 4.420 nan 0.000 0.271 231 P C -0.243 177.035 177.300 -0.037 0.000 1.244 231 P CA -0.203 62.876 63.100 -0.036 0.000 0.793 231 P CB 0.181 31.857 31.700 -0.040 0.000 0.984 232 A N 1.066 123.864 122.820 -0.038 0.000 2.483 232 A HA 0.476 4.888 4.320 0.155 0.000 0.238 232 A C 0.991 178.553 177.584 -0.037 0.000 1.070 232 A CA 0.441 52.457 52.037 -0.035 0.000 0.770 232 A CB -0.572 18.408 19.000 -0.033 0.000 1.008 232 A HN 0.613 nan 8.150 nan 0.000 0.497 233 G N -0.702 108.080 108.800 -0.030 0.000 2.508 233 G HA2 0.479 4.532 3.960 0.155 0.000 0.278 233 G HA3 0.479 4.532 3.960 0.155 0.000 0.278 233 G C -0.645 174.238 174.900 -0.029 0.000 1.389 233 G CA -0.276 44.809 45.100 -0.025 0.000 1.050 233 G HN 0.972 nan 8.290 nan 0.000 0.522 234 V N 0.439 120.339 119.914 -0.023 0.000 2.376 234 V HA 0.305 4.518 4.120 0.155 0.000 0.287 234 V C -0.514 175.569 176.094 -0.019 0.000 1.015 234 V CA -0.262 62.022 62.300 -0.027 0.000 0.834 234 V CB 1.367 33.170 31.823 -0.034 0.000 1.001 234 V HN 0.746 nan 8.190 nan 0.000 0.428 235 D N 1.401 121.790 120.400 -0.019 0.000 2.514 235 D HA 0.111 4.844 4.640 0.155 0.000 0.249 235 D C 1.093 177.382 176.300 -0.019 0.000 1.036 235 D CA 0.761 54.752 54.000 -0.014 0.000 0.911 235 D CB 0.723 41.518 40.800 -0.008 0.000 1.145 235 D HN 0.695 nan 8.370 nan 0.000 0.495 236 T N -2.709 111.833 114.554 -0.021 0.000 2.927 236 T HA 0.415 4.858 4.350 0.155 0.000 0.286 236 T C -2.186 172.498 174.700 -0.025 0.000 1.040 236 T CA -1.885 60.202 62.100 -0.021 0.000 1.010 236 T CB 1.986 70.844 68.868 -0.016 0.000 1.177 236 T HN -0.363 nan 8.240 nan 0.000 0.546 237 P HA -0.071 nan 4.420 nan 0.000 0.215 237 P C 1.461 178.746 177.300 -0.026 0.000 1.153 237 P CA 0.968 64.054 63.100 -0.024 0.000 0.853 237 P CB 0.109 31.798 31.700 -0.019 0.000 0.788 238 E N -0.136 120.051 120.200 -0.023 0.000 2.058 238 E HA -0.237 4.206 4.350 0.155 0.000 0.194 238 E C 1.366 177.948 176.600 -0.030 0.000 0.997 238 E CA 1.444 57.829 56.400 -0.024 0.000 0.801 238 E CB -0.362 29.326 29.700 -0.019 0.000 0.746 238 E HN 0.161 nan 8.360 nan 0.000 0.450 239 D N 0.648 121.030 120.400 -0.031 0.000 2.117 239 D HA -0.172 4.560 4.640 0.155 0.000 0.197 239 D C 2.027 178.297 176.300 -0.050 0.000 0.987 239 D CA 0.602 54.579 54.000 -0.038 0.000 0.829 239 D CB -0.362 40.418 40.800 -0.033 0.000 0.961 239 D HN 0.199 nan 8.370 nan 0.000 0.460 240 L N 1.390 122.584 121.223 -0.048 0.000 2.046 240 L HA -0.146 4.287 4.340 0.155 0.000 0.208 240 L C 1.897 178.726 176.870 -0.068 0.000 1.077 240 L CA 1.754 56.559 54.840 -0.060 0.000 0.747 240 L CB -0.432 41.598 42.059 -0.047 0.000 0.896 240 L HN -0.138 nan 8.230 nan 0.000 0.432 241 E N -0.639 119.529 120.200 -0.053 0.000 2.106 241 E HA -0.129 4.314 4.350 0.155 0.000 0.192 241 E C 2.338 178.901 176.600 -0.061 0.000 0.984 241 E CA 1.305 57.674 56.400 -0.052 0.000 0.806 241 E CB -0.432 29.246 29.700 -0.037 0.000 0.750 241 E HN 0.416 nan 8.360 nan 0.000 0.458 242 V N 1.058 120.936 119.914 -0.060 0.000 2.287 242 V HA -0.244 3.969 4.120 0.155 0.000 0.248 242 V C 2.582 178.623 176.094 -0.088 0.000 1.053 242 V CA 1.495 63.758 62.300 -0.063 0.000 1.027 242 V CB -0.612 31.179 31.823 -0.053 0.000 0.646 242 V HN 0.069 nan 8.190 nan 0.000 0.447 243 V N -0.260 119.588 119.914 -0.111 0.000 2.295 243 V HA -0.285 3.928 4.120 0.155 0.000 0.246 243 V C 2.588 178.561 176.094 -0.200 0.000 1.049 243 V CA 2.201 64.401 62.300 -0.168 0.000 1.024 243 V CB -0.803 30.902 31.823 -0.197 0.000 0.648 243 V HN 0.470 nan 8.190 nan 0.000 0.447 244 R N -0.479 119.924 120.500 -0.163 0.000 2.091 244 R HA -0.202 4.231 4.340 0.155 0.000 0.238 244 R C 2.563 178.797 176.300 -0.109 0.000 1.136 244 R CA 1.859 57.874 56.100 -0.142 0.000 0.959 244 R CB -0.425 29.820 30.300 -0.091 0.000 0.856 244 R HN 0.424 nan 8.270 nan 0.000 0.437 245 R N 0.959 121.407 120.500 -0.087 0.000 2.073 245 R HA -0.113 4.320 4.340 0.155 0.000 0.234 245 R C 2.222 178.478 176.300 -0.073 0.000 1.134 245 R CA 1.470 57.530 56.100 -0.065 0.000 0.952 245 R CB -0.236 30.033 30.300 -0.052 0.000 0.850 245 R HN 0.188 nan 8.270 nan 0.000 0.433 246 I N 0.328 120.842 120.570 -0.093 0.000 2.163 246 I HA -0.279 3.984 4.170 0.155 0.000 0.243 246 I C 2.300 178.355 176.117 -0.103 0.000 1.085 246 I CA 1.125 62.370 61.300 -0.092 0.000 1.347 246 I CB -0.196 37.742 38.000 -0.102 0.000 1.044 246 I HN 0.043 nan 8.210 nan 0.000 0.408 247 V N 0.984 120.800 119.914 -0.163 0.000 2.392 247 V HA -0.304 3.909 4.120 0.155 0.000 0.249 247 V C 2.632 178.689 176.094 -0.063 0.000 1.059 247 V CA 1.980 64.177 62.300 -0.172 0.000 1.051 247 V CB -0.949 30.658 31.823 -0.360 0.000 0.658 247 V HN 0.511 nan 8.190 nan 0.000 0.455 248 A N -0.339 122.448 122.820 -0.055 0.000 1.929 248 A HA -0.197 4.216 4.320 0.155 0.000 0.216 248 A C 2.128 179.705 177.584 -0.011 0.000 1.176 248 A CA 1.537 53.562 52.037 -0.020 0.000 0.628 248 A CB -0.415 18.572 19.000 -0.022 0.000 0.816 248 A HN 0.606 nan 8.150 nan 0.000 0.444 249 E N -0.035 120.153 120.200 -0.021 0.000 2.204 249 E HA -0.151 4.292 4.350 0.155 0.000 0.195 249 E C 1.444 178.041 176.600 -0.004 0.000 0.990 249 E CA 0.782 57.174 56.400 -0.014 0.000 0.821 249 E CB -0.145 29.542 29.700 -0.020 0.000 0.750 249 E HN 0.696 nan 8.360 nan 0.000 0.477 250 R N 0.000 120.500 120.500 -0.000 0.000 2.786 250 R HA 0.000 4.433 4.340 0.155 0.000 0.208 250 R CA 0.000 56.108 56.100 0.013 0.000 0.921 250 R CB 0.000 30.311 30.300 0.019 0.000 0.687 250 R HN 0.000 nan 8.270 nan 0.000 0.535