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 3geg_1_A DATA FIRST_RESID 2 DATA SEQUENCE NRGVIVTGGG HGIGKQICLD FLEAGDKVCF IDIDEKRSAD FAKERPNLFY DATA SEQUENCE FHGDVADPLT LKKFVEYAME KLQRIDVLVN NACRGSKGIL SSLLYEEFDY DATA SEQUENCE ILSVGLKAPY ELSRLCRDEL IKNKGRIINI ASTRAFQSEP DSEAYASAKG DATA SEQUENCE GIVALTHALA MSLGPDVLVN CIAPGWINVT XXXXFTQEDC AAIPAGKVGT DATA SEQUENCE PKDISNMVLF LCQQDFITGE TIIVDGGMSK RMIYHGDWNW FYKID 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.520 175.510 0.017 0.000 1.280 2 N CA 0.000 53.068 53.050 0.030 0.000 0.885 2 N CB 0.000 38.500 38.487 0.022 0.000 1.341 3 R N 0.364 120.877 120.500 0.021 0.000 2.457 3 R HA 0.674 5.014 4.340 -0.000 0.000 0.284 3 R C 0.410 176.688 176.300 -0.036 0.000 1.024 3 R CA -0.248 55.843 56.100 -0.015 0.000 1.025 3 R CB 1.097 31.384 30.300 -0.022 0.000 1.063 3 R HN 0.169 nan 8.270 nan 0.000 0.493 4 G N 1.145 109.906 108.800 -0.065 0.000 2.320 4 G HA2 0.438 4.398 3.960 -0.000 0.000 0.300 4 G HA3 0.438 4.398 3.960 -0.000 0.000 0.300 4 G C -0.758 174.065 174.900 -0.128 0.000 1.126 4 G CA -0.317 44.736 45.100 -0.079 0.000 0.896 4 G HN 0.283 nan 8.290 nan 0.000 0.436 5 V N 4.340 124.172 119.914 -0.135 0.000 2.540 5 V HA 0.509 4.629 4.120 -0.000 0.000 0.302 5 V C 0.206 176.256 176.094 -0.074 0.000 1.035 5 V CA -0.756 61.406 62.300 -0.229 0.000 0.873 5 V CB 1.490 32.992 31.823 -0.534 0.000 0.992 5 V HN 0.771 nan 8.190 nan 0.000 0.428 6 I N 2.647 123.191 120.570 -0.045 0.000 2.441 6 I HA 0.899 5.069 4.170 -0.000 0.000 0.295 6 I C -0.942 175.290 176.117 0.191 0.000 0.994 6 I CA -0.844 60.524 61.300 0.112 0.000 1.144 6 I CB 1.971 39.984 38.000 0.022 0.000 1.314 6 I HN 0.276 nan 8.210 nan 0.000 0.445 7 V N 3.563 123.685 119.914 0.347 0.000 2.709 7 V HA 0.502 4.622 4.120 -0.000 0.000 0.308 7 V C 0.300 176.602 176.094 0.346 0.000 1.062 7 V CA -0.436 62.051 62.300 0.311 0.000 0.901 7 V CB 2.144 34.151 31.823 0.306 0.000 1.003 7 V HN 0.952 nan 8.190 nan 0.000 0.425 8 T N -0.208 114.485 114.554 0.232 0.000 2.875 8 T HA 0.605 4.955 4.350 -0.000 0.000 0.284 8 T C 0.877 175.677 174.700 0.166 0.000 0.995 8 T CA 0.231 62.427 62.100 0.159 0.000 1.060 8 T CB 1.384 70.306 68.868 0.089 0.000 0.967 8 T HN 2.128 nan 8.240 nan 0.000 0.476 9 G N 1.259 110.164 108.800 0.175 0.000 2.273 9 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.280 9 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.280 9 G C 0.831 175.837 174.900 0.176 0.000 1.047 9 G CA 0.046 45.249 45.100 0.172 0.000 0.869 9 G HN 1.461 nan 8.290 nan 0.000 0.502 10 G N -0.569 108.404 108.800 0.289 0.000 2.920 10 G HA2 0.356 4.316 3.960 -0.000 0.000 0.208 10 G HA3 0.356 4.316 3.960 -0.000 0.000 0.208 10 G C 1.440 176.139 174.900 -0.335 0.000 1.159 10 G CA 0.995 46.111 45.100 0.026 0.000 0.784 10 G HN 1.214 nan 8.290 nan 0.000 0.535 11 G N -1.280 107.514 108.800 -0.010 0.000 2.650 11 G HA2 0.151 4.111 3.960 -0.000 0.000 0.214 11 G HA3 0.151 4.111 3.960 -0.000 0.000 0.214 11 G C 0.493 175.288 174.900 -0.176 0.000 1.136 11 G CA 0.127 45.189 45.100 -0.064 0.000 0.789 11 G HN 0.488 nan 8.290 nan 0.000 0.536 12 H N -2.168 116.754 119.070 -0.245 0.000 2.981 12 H HA 0.408 4.964 4.556 -0.000 0.000 0.327 12 H C 0.977 176.213 175.328 -0.153 0.000 1.342 12 H CA 0.028 55.948 56.048 -0.213 0.000 1.123 12 H CB 1.277 30.978 29.762 -0.101 0.000 1.851 12 H HN 0.392 nan 8.280 nan 0.000 0.531 13 G N 1.973 110.325 108.800 -0.746 0.000 2.651 13 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.315 13 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.315 13 G C 1.280 176.060 174.900 -0.200 0.000 1.258 13 G CA 0.886 45.756 45.100 -0.384 0.000 1.002 13 G HN 0.595 nan 8.290 nan 0.000 0.551 14 I N 1.733 122.258 120.570 -0.074 0.000 2.179 14 I HA -0.057 4.113 4.170 -0.000 0.000 0.242 14 I C 3.140 179.240 176.117 -0.028 0.000 1.088 14 I CA 1.869 63.149 61.300 -0.034 0.000 1.357 14 I CB -0.790 37.222 38.000 0.020 0.000 1.051 14 I HN 0.619 nan 8.210 nan 0.000 0.409 15 G N 0.711 109.502 108.800 -0.015 0.000 2.440 15 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.218 15 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.218 15 G C 1.702 176.567 174.900 -0.058 0.000 1.154 15 G CA 0.876 45.983 45.100 0.012 0.000 0.767 15 G HN 0.308 nan 8.290 nan 0.000 0.552 16 K N -0.257 120.015 120.400 -0.213 0.000 2.032 16 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 16 K C 2.553 179.042 176.600 -0.186 0.000 1.048 16 K CA 1.789 57.817 56.287 -0.431 0.000 0.927 16 K CB -0.157 31.923 32.500 -0.699 0.000 0.712 16 K HN 0.300 nan 8.250 nan 0.000 0.441 17 Q N 1.023 120.740 119.800 -0.138 0.000 2.119 17 Q HA -0.071 4.269 4.340 -0.000 0.000 0.201 17 Q C 1.822 177.823 176.000 0.001 0.000 0.972 17 Q CA 1.522 57.289 55.803 -0.061 0.000 0.847 17 Q CB -0.127 28.566 28.738 -0.074 0.000 0.903 17 Q HN 0.443 nan 8.270 nan 0.000 0.433 18 I N -0.680 119.906 120.570 0.027 0.000 2.208 18 I HA -0.379 3.791 4.170 -0.000 0.000 0.245 18 I C 2.211 178.454 176.117 0.210 0.000 1.097 18 I CA 0.933 62.284 61.300 0.085 0.000 1.363 18 I CB -0.342 37.754 38.000 0.160 0.000 1.051 18 I HN 0.306 nan 8.210 nan 0.000 0.413 19 C N 0.520 119.960 119.300 0.235 0.000 2.413 19 C HA -0.167 4.293 4.460 -0.000 0.000 0.276 19 C C 2.744 177.890 174.990 0.261 0.000 1.236 19 C CA 0.689 59.889 59.018 0.303 0.000 1.735 19 C CB -1.018 26.905 27.740 0.304 0.000 2.031 19 C HN 0.451 nan 8.230 nan 0.000 0.474 20 L N 0.567 121.928 121.223 0.230 0.000 2.046 20 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 20 L C 2.275 179.196 176.870 0.086 0.000 1.077 20 L CA 1.583 56.519 54.840 0.159 0.000 0.747 20 L CB -0.715 41.429 42.059 0.141 0.000 0.896 20 L HN 0.311 nan 8.230 nan 0.000 0.432 21 D N -0.307 120.110 120.400 0.029 0.000 2.117 21 D HA -0.182 4.458 4.640 -0.000 0.000 0.197 21 D C 2.083 178.340 176.300 -0.071 0.000 0.987 21 D CA 1.426 55.383 54.000 -0.073 0.000 0.829 21 D CB -0.227 40.458 40.800 -0.191 0.000 0.961 21 D HN 0.202 nan 8.370 nan 0.000 0.460 22 F N 0.395 120.382 119.950 0.062 0.000 2.146 22 F HA -0.060 4.467 4.527 -0.000 0.000 0.298 22 F C 2.318 178.150 175.800 0.053 0.000 1.096 22 F CA 0.417 58.453 58.000 0.061 0.000 1.275 22 F CB -0.177 38.869 39.000 0.076 0.000 1.008 22 F HN -0.071 nan 8.300 nan 0.000 0.480 23 L N -0.038 121.323 121.223 0.231 0.000 2.012 23 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 23 L C 2.481 179.406 176.870 0.091 0.000 1.073 23 L CA 1.827 56.745 54.840 0.131 0.000 0.748 23 L CB -0.720 41.385 42.059 0.077 0.000 0.891 23 L HN 0.185 nan 8.230 nan 0.000 0.431 24 E N 0.337 120.580 120.200 0.071 0.000 2.118 24 E HA -0.248 4.102 4.350 -0.000 0.000 0.195 24 E C 2.078 178.706 176.600 0.048 0.000 0.992 24 E CA 1.137 57.563 56.400 0.043 0.000 0.804 24 E CB -0.014 29.700 29.700 0.023 0.000 0.741 24 E HN 0.474 nan 8.360 nan 0.000 0.458 25 A N -0.086 122.773 122.820 0.065 0.000 2.172 25 A HA 0.093 4.413 4.320 -0.000 0.000 0.216 25 A C 1.764 179.402 177.584 0.090 0.000 1.154 25 A CA 1.218 53.300 52.037 0.075 0.000 0.701 25 A CB -0.498 18.561 19.000 0.099 0.000 0.789 25 A HN 0.532 nan 8.150 nan 0.000 0.465 26 G N -1.020 107.836 108.800 0.093 0.000 2.144 26 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.218 26 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.218 26 G C -0.374 174.581 174.900 0.091 0.000 0.988 26 G CA 0.136 45.282 45.100 0.078 0.000 0.659 26 G HN 0.482 nan 8.290 nan 0.000 0.522 27 D N 0.318 120.795 120.400 0.130 0.000 2.388 27 D HA 0.497 5.137 4.640 -0.000 0.000 0.254 27 D C 0.479 176.846 176.300 0.112 0.000 1.111 27 D CA -0.076 53.994 54.000 0.117 0.000 0.993 27 D CB 0.878 41.764 40.800 0.143 0.000 1.118 27 D HN 0.210 nan 8.370 nan 0.000 0.502 28 K N 0.255 120.713 120.400 0.097 0.000 2.159 28 K HA 0.540 4.860 4.320 -0.000 0.000 0.266 28 K C -0.901 175.789 176.600 0.152 0.000 0.975 28 K CA -0.768 55.610 56.287 0.152 0.000 0.865 28 K CB 1.880 34.488 32.500 0.180 0.000 1.087 28 K HN 0.100 nan 8.250 nan 0.000 0.446 29 V N 2.195 122.252 119.914 0.238 0.000 2.588 29 V HA 0.255 4.375 4.120 -0.000 0.000 0.304 29 V C -0.831 175.518 176.094 0.425 0.000 1.042 29 V CA -0.972 61.480 62.300 0.253 0.000 0.877 29 V CB 1.712 33.681 31.823 0.245 0.000 0.996 29 V HN 0.915 nan 8.190 nan 0.000 0.425 30 C N 7.380 126.913 119.300 0.388 0.000 2.345 30 C HA 0.874 5.334 4.460 -0.000 0.000 0.323 30 C C -0.548 174.834 174.990 0.652 0.000 1.276 30 C CA -0.782 58.541 59.018 0.509 0.000 1.543 30 C CB -0.262 27.653 27.740 0.291 0.000 2.211 30 C HN 0.823 nan 8.230 nan 0.000 0.493 31 F N 5.589 125.875 119.950 0.559 0.000 2.563 31 F HA 0.774 5.301 4.527 -0.000 0.000 0.316 31 F C -0.958 175.062 175.800 0.365 0.000 1.076 31 F CA -1.517 56.770 58.000 0.479 0.000 0.921 31 F CB 0.836 40.076 39.000 0.399 0.000 1.209 31 F HN 0.591 nan 8.300 nan 0.000 0.462 32 I N 2.855 123.397 120.570 -0.047 0.000 2.460 32 I HA 0.516 4.686 4.170 -0.000 0.000 0.298 32 I C -1.439 174.752 176.117 0.124 0.000 0.989 32 I CA -0.148 60.951 61.300 -0.335 0.000 1.173 32 I CB 1.383 38.698 38.000 -1.141 0.000 1.338 32 I HN 0.847 nan 8.210 nan 0.000 0.456 33 D N 5.224 125.776 120.400 0.254 0.000 2.706 33 D HA 0.188 4.828 4.640 -0.000 0.000 0.225 33 D C -0.150 176.330 176.300 0.299 0.000 1.241 33 D CA -0.433 53.766 54.000 0.331 0.000 0.784 33 D CB 2.347 43.441 40.800 0.491 0.000 1.521 33 D HN 0.618 nan 8.370 nan 0.000 0.461 34 I N 0.785 121.473 120.570 0.197 0.000 3.226 34 I HA -0.033 4.137 4.170 -0.000 0.000 0.277 34 I C 0.292 176.600 176.117 0.319 0.000 1.243 34 I CA 0.338 61.738 61.300 0.167 0.000 1.459 34 I CB 0.388 38.446 38.000 0.096 0.000 1.093 34 I HN 0.183 nan 8.210 nan 0.000 0.453 35 D N 1.311 121.860 120.400 0.249 0.000 2.441 35 D HA -0.025 4.615 4.640 -0.000 0.000 0.221 35 D C 1.004 177.383 176.300 0.132 0.000 1.156 35 D CA 0.175 54.269 54.000 0.157 0.000 0.896 35 D CB 0.876 41.719 40.800 0.072 0.000 1.028 35 D HN 0.299 nan 8.370 nan 0.000 0.509 36 E N 3.193 123.445 120.200 0.087 0.000 2.028 36 E HA -0.245 4.105 4.350 -0.000 0.000 0.191 36 E C 1.509 178.086 176.600 -0.038 0.000 0.988 36 E CA 0.936 57.334 56.400 -0.004 0.000 0.799 36 E CB 0.263 29.734 29.700 -0.382 0.000 0.755 36 E HN 0.181 nan 8.360 nan 0.000 0.447 37 K N 1.165 121.541 120.400 -0.040 0.000 2.009 37 K HA -0.183 4.137 4.320 -0.000 0.000 0.210 37 K C 2.220 178.808 176.600 -0.021 0.000 1.049 37 K CA 1.855 58.127 56.287 -0.025 0.000 0.929 37 K CB -0.309 32.179 32.500 -0.020 0.000 0.714 37 K HN 0.005 nan 8.250 nan 0.000 0.440 38 R N -0.228 120.259 120.500 -0.022 0.000 2.081 38 R HA -0.049 4.291 4.340 -0.000 0.000 0.235 38 R C 2.114 178.415 176.300 0.002 0.000 1.131 38 R CA 1.889 57.986 56.100 -0.005 0.000 0.960 38 R CB -0.236 30.057 30.300 -0.011 0.000 0.856 38 R HN 0.245 nan 8.270 nan 0.000 0.436 39 S N 0.010 115.644 115.700 -0.110 0.000 2.387 39 S HA -0.030 4.440 4.470 -0.000 0.000 0.226 39 S C 1.866 176.330 174.600 -0.227 0.000 1.026 39 S CA 0.858 58.923 58.200 -0.225 0.000 0.972 39 S CB 0.083 62.689 63.200 -0.990 0.000 0.814 39 S HN 0.516 nan 8.310 nan 0.000 0.477 40 A N 2.213 124.910 122.820 -0.205 0.000 1.898 40 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 40 A C 1.800 179.432 177.584 0.079 0.000 1.181 40 A CA 1.606 53.661 52.037 0.030 0.000 0.620 40 A CB -0.667 18.379 19.000 0.076 0.000 0.819 40 A HN 0.316 nan 8.150 nan 0.000 0.442 41 D N -0.923 119.521 120.400 0.072 0.000 2.123 41 D HA -0.148 4.492 4.640 -0.000 0.000 0.196 41 D C 1.588 177.983 176.300 0.158 0.000 0.992 41 D CA 1.202 55.257 54.000 0.093 0.000 0.833 41 D CB -0.482 40.364 40.800 0.077 0.000 0.954 41 D HN 0.395 nan 8.370 nan 0.000 0.455 42 F N 1.683 121.641 119.950 0.014 0.000 2.126 42 F HA -0.172 4.355 4.527 -0.000 0.000 0.299 42 F C 2.144 177.983 175.800 0.064 0.000 1.096 42 F CA 1.467 59.475 58.000 0.013 0.000 1.255 42 F CB -0.579 38.397 39.000 -0.040 0.000 0.997 42 F HN -0.051 nan 8.300 nan 0.000 0.479 43 A N -0.309 122.537 122.820 0.044 0.000 2.016 43 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 43 A C 1.201 178.755 177.584 -0.050 0.000 1.162 43 A CA 0.227 52.240 52.037 -0.040 0.000 0.662 43 A CB -0.602 18.501 19.000 0.172 0.000 0.812 43 A HN 0.200 nan 8.150 nan 0.000 0.450 44 K N 1.350 121.756 120.400 0.010 0.000 2.511 44 K HA 0.008 4.328 4.320 -0.000 0.000 0.280 44 K C 0.091 176.677 176.600 -0.024 0.000 1.008 44 K CA 0.531 56.822 56.287 0.006 0.000 1.050 44 K CB -0.087 32.431 32.500 0.030 0.000 0.889 44 K HN 0.331 nan 8.250 nan 0.000 0.484 45 E N 2.171 122.353 120.200 -0.030 0.000 2.586 45 E HA -0.294 4.056 4.350 -0.000 0.000 0.259 45 E C -0.925 175.639 176.600 -0.061 0.000 1.107 45 E CA 0.879 57.258 56.400 -0.035 0.000 0.754 45 E CB -0.942 28.749 29.700 -0.015 0.000 1.335 45 E HN 0.588 nan 8.360 nan 0.000 0.411 46 R N -0.268 120.169 120.500 -0.106 0.000 2.443 46 R HA 0.209 4.549 4.340 -0.000 0.000 0.287 46 R C -1.854 174.324 176.300 -0.204 0.000 1.425 46 R CA -1.703 54.312 56.100 -0.141 0.000 1.300 46 R CB 1.160 31.346 30.300 -0.191 0.000 1.129 46 R HN -0.169 nan 8.270 nan 0.000 0.577 47 P HA -0.140 nan 4.420 nan 0.000 0.218 47 P C 0.329 177.414 177.300 -0.359 0.000 1.148 47 P CA 1.112 64.088 63.100 -0.207 0.000 0.822 47 P CB 0.314 31.965 31.700 -0.081 0.000 0.784 48 N N -0.964 117.593 118.700 -0.238 0.000 2.322 48 N HA 0.069 4.809 4.740 -0.000 0.000 0.194 48 N C -0.025 175.363 175.510 -0.203 0.000 1.126 48 N CA 0.104 53.070 53.050 -0.141 0.000 0.845 48 N CB 0.062 38.556 38.487 0.012 0.000 0.976 48 N HN 0.158 nan 8.380 nan 0.000 0.475 49 L N 0.808 121.771 121.223 -0.434 0.000 2.319 49 L HA 0.498 4.838 4.340 -0.000 0.000 0.281 49 L C -1.447 175.250 176.870 -0.290 0.000 1.005 49 L CA -0.609 54.106 54.840 -0.208 0.000 0.828 49 L CB 0.444 42.373 42.059 -0.217 0.000 1.227 49 L HN -0.187 nan 8.230 nan 0.000 0.415 50 F N 5.120 125.231 119.950 0.268 0.000 2.482 50 F HA 0.436 4.963 4.527 -0.000 0.000 0.331 50 F C -0.716 175.261 175.800 0.295 0.000 1.115 50 F CA -0.564 57.612 58.000 0.294 0.000 0.955 50 F CB 1.502 40.651 39.000 0.249 0.000 1.136 50 F HN 0.407 nan 8.300 nan 0.000 0.452 51 Y N 4.173 124.567 120.300 0.157 0.000 2.352 51 Y HA 0.565 5.115 4.550 -0.000 0.000 0.339 51 Y C -1.828 173.981 175.900 -0.152 0.000 0.992 51 Y CA -2.454 55.414 58.100 -0.387 0.000 1.100 51 Y CB 1.244 39.468 38.460 -0.393 0.000 1.192 51 Y HN 0.502 nan 8.280 nan 0.000 0.458 52 F N 7.056 126.427 119.950 -0.966 0.000 2.460 52 F HA 0.336 4.863 4.527 -0.000 0.000 0.341 52 F C -1.068 174.060 175.800 -1.120 0.000 1.130 52 F CA -0.793 56.620 58.000 -0.978 0.000 0.962 52 F CB 0.491 39.243 39.000 -0.412 0.000 1.171 52 F HN 0.722 nan 8.300 nan 0.000 0.436 53 H N 4.315 122.446 119.070 -1.565 0.000 2.767 53 H HA 0.644 5.200 4.556 -0.000 0.000 0.316 53 H C -0.083 174.864 175.328 -0.635 0.000 1.059 53 H CA 0.498 56.021 56.048 -0.874 0.000 1.461 53 H CB 0.699 30.124 29.762 -0.562 0.000 1.475 53 H HN 0.926 nan 8.280 nan 0.000 0.531 54 G N 3.635 112.006 108.800 -0.714 0.000 2.355 54 G HA2 0.179 4.139 3.960 -0.000 0.000 0.296 54 G HA3 0.179 4.139 3.960 -0.000 0.000 0.296 54 G C -1.823 172.934 174.900 -0.239 0.000 1.507 54 G CA -0.896 43.930 45.100 -0.456 0.000 0.823 54 G HN 0.639 nan 8.290 nan 0.000 0.569 55 D N 0.620 120.935 120.400 -0.141 0.000 2.329 55 D HA 0.343 4.983 4.640 -0.000 0.000 0.232 55 D C 1.832 178.113 176.300 -0.031 0.000 1.088 55 D CA -0.074 53.898 54.000 -0.046 0.000 0.835 55 D CB 1.767 42.579 40.800 0.019 0.000 1.078 55 D HN 0.700 nan 8.370 nan 0.000 0.495 56 V N 2.634 122.519 119.914 -0.049 0.000 3.241 56 V HA -0.034 4.086 4.120 -0.000 0.000 0.269 56 V C 1.835 177.892 176.094 -0.062 0.000 1.151 56 V CA 1.482 63.751 62.300 -0.052 0.000 1.158 56 V CB -0.923 30.865 31.823 -0.058 0.000 0.764 56 V HN 0.503 nan 8.190 nan 0.000 0.508 57 A N 0.708 123.475 122.820 -0.087 0.000 2.067 57 A HA -0.076 4.244 4.320 -0.000 0.000 0.219 57 A C 1.267 178.838 177.584 -0.022 0.000 1.158 57 A CA 1.257 53.222 52.037 -0.121 0.000 0.661 57 A CB -0.508 18.372 19.000 -0.200 0.000 0.801 57 A HN 0.682 nan 8.150 nan 0.000 0.452 58 D N -1.179 119.229 120.400 0.012 0.000 2.317 58 D HA 0.364 5.004 4.640 -0.000 0.000 0.234 58 D C -1.862 174.456 176.300 0.029 0.000 1.112 58 D CA -2.381 51.638 54.000 0.032 0.000 0.840 58 D CB 1.362 42.186 40.800 0.041 0.000 1.078 58 D HN -0.057 nan 8.370 nan 0.000 0.486 59 P HA -0.120 nan 4.420 nan 0.000 0.215 59 P C 1.624 178.943 177.300 0.032 0.000 1.153 59 P CA 0.919 64.037 63.100 0.030 0.000 0.853 59 P CB 0.211 31.931 31.700 0.033 0.000 0.788 60 L N -1.318 119.927 121.223 0.036 0.000 2.042 60 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 60 L C 2.331 179.236 176.870 0.058 0.000 1.076 60 L CA 1.893 56.757 54.840 0.040 0.000 0.749 60 L CB -1.764 40.320 42.059 0.041 0.000 0.893 60 L HN 0.032 nan 8.230 nan 0.000 0.432 61 T N 0.347 114.944 114.554 0.072 0.000 2.788 61 T HA -0.134 4.216 4.350 -0.000 0.000 0.268 61 T C 2.002 176.766 174.700 0.107 0.000 1.044 61 T CA 1.128 63.302 62.100 0.124 0.000 1.139 61 T CB -0.224 68.706 68.868 0.105 0.000 0.867 61 T HN 0.193 nan 8.240 nan 0.000 0.454 62 L N 0.685 121.950 121.223 0.071 0.000 2.046 62 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 62 L C 2.729 179.618 176.870 0.031 0.000 1.077 62 L CA 1.461 56.350 54.840 0.083 0.000 0.747 62 L CB -0.497 41.593 42.059 0.052 0.000 0.896 62 L HN 0.220 nan 8.230 nan 0.000 0.432 63 K N 0.703 121.104 120.400 0.001 0.000 2.057 63 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 63 K C 2.144 178.704 176.600 -0.066 0.000 1.050 63 K CA 1.374 57.638 56.287 -0.038 0.000 0.935 63 K CB 0.085 32.573 32.500 -0.020 0.000 0.715 63 K HN 0.185 nan 8.250 nan 0.000 0.439 64 K N -0.099 120.286 120.400 -0.026 0.000 2.057 64 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 64 K C 1.979 178.413 176.600 -0.276 0.000 1.049 64 K CA 1.685 57.956 56.287 -0.026 0.000 0.931 64 K CB -0.281 32.309 32.500 0.150 0.000 0.714 64 K HN 0.204 nan 8.250 nan 0.000 0.440 65 F N 1.203 120.737 119.950 -0.693 0.000 2.095 65 F HA -0.270 4.257 4.527 -0.000 0.000 0.298 65 F C 1.906 177.395 175.800 -0.518 0.000 1.104 65 F CA 1.070 58.373 58.000 -1.162 0.000 1.232 65 F CB -0.042 38.484 39.000 -0.790 0.000 0.987 65 F HN -0.258 nan 8.300 nan 0.000 0.475 66 V N 0.831 120.400 119.914 -0.575 0.000 2.407 66 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 66 V C 2.110 177.976 176.094 -0.380 0.000 1.055 66 V CA 2.269 64.235 62.300 -0.556 0.000 1.049 66 V CB -0.743 30.885 31.823 -0.326 0.000 0.662 66 V HN 0.400 nan 8.190 nan 0.000 0.455 67 E N -0.791 119.257 120.200 -0.254 0.000 2.051 67 E HA -0.269 4.081 4.350 -0.000 0.000 0.192 67 E C 2.124 178.633 176.600 -0.151 0.000 0.991 67 E CA 1.781 58.083 56.400 -0.163 0.000 0.799 67 E CB -0.312 29.338 29.700 -0.084 0.000 0.748 67 E HN 0.733 nan 8.360 nan 0.000 0.449 68 Y N 1.441 121.578 120.300 -0.272 0.000 2.128 68 Y HA -0.282 4.268 4.550 -0.000 0.000 0.284 68 Y C 2.295 178.038 175.900 -0.262 0.000 1.154 68 Y CA 1.644 59.627 58.100 -0.194 0.000 1.149 68 Y CB -0.480 37.917 38.460 -0.105 0.000 0.976 68 Y HN 0.003 nan 8.280 nan 0.000 0.505 69 A N 0.250 122.858 122.820 -0.353 0.000 1.908 69 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 69 A C 2.219 179.564 177.584 -0.398 0.000 1.181 69 A CA 2.095 53.877 52.037 -0.426 0.000 0.627 69 A CB -0.730 17.945 19.000 -0.542 0.000 0.818 69 A HN 0.529 nan 8.150 nan 0.000 0.445 70 M N -0.803 118.596 119.600 -0.335 0.000 2.296 70 M HA -0.100 4.380 4.480 -0.000 0.000 0.265 70 M C 1.988 178.126 176.300 -0.271 0.000 1.064 70 M CA 1.583 56.725 55.300 -0.264 0.000 1.109 70 M CB -1.033 31.443 32.600 -0.208 0.000 1.396 70 M HN 0.720 nan 8.290 nan 0.000 0.430 71 E N 0.107 120.115 120.200 -0.319 0.000 2.107 71 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 71 E C 1.760 178.111 176.600 -0.414 0.000 0.982 71 E CA 0.849 57.062 56.400 -0.312 0.000 0.809 71 E CB 0.368 29.898 29.700 -0.284 0.000 0.756 71 E HN 0.193 nan 8.360 nan 0.000 0.459 72 K N 0.109 120.131 120.400 -0.631 0.000 2.137 72 K HA 0.034 4.354 4.320 -0.000 0.000 0.202 72 K C 2.113 178.320 176.600 -0.655 0.000 1.052 72 K CA 0.612 56.377 56.287 -0.871 0.000 0.961 72 K CB 0.102 31.706 32.500 -1.492 0.000 0.741 72 K HN 0.267 nan 8.250 nan 0.000 0.452 73 L N -0.044 120.907 121.223 -0.453 0.000 2.408 73 L HA 0.083 4.423 4.340 -0.000 0.000 0.215 73 L C 0.763 177.519 176.870 -0.189 0.000 1.081 73 L CA 0.214 54.895 54.840 -0.265 0.000 0.840 73 L CB -0.144 41.792 42.059 -0.204 0.000 1.002 73 L HN 0.171 nan 8.230 nan 0.000 0.468 74 Q N 0.120 119.798 119.800 -0.203 0.000 2.305 74 Q HA -0.242 4.098 4.340 -0.000 0.000 0.203 74 Q C -0.087 175.839 176.000 -0.123 0.000 0.663 74 Q CA 1.419 57.132 55.803 -0.149 0.000 1.389 74 Q CB -0.841 27.826 28.738 -0.118 0.000 1.566 74 Q HN 0.704 nan 8.270 nan 0.000 0.755 75 R N -0.932 119.491 120.500 -0.128 0.000 2.664 75 R HA 0.686 5.026 4.340 -0.000 0.000 0.260 75 R C -1.558 174.672 176.300 -0.117 0.000 1.062 75 R CA -0.890 55.145 56.100 -0.108 0.000 0.902 75 R CB 0.997 31.249 30.300 -0.080 0.000 1.258 75 R HN 0.037 nan 8.270 nan 0.000 0.465 76 I N 2.441 122.943 120.570 -0.113 0.000 2.410 76 I HA 0.263 4.433 4.170 -0.000 0.000 0.286 76 I C -0.256 175.804 176.117 -0.095 0.000 1.009 76 I CA -0.613 60.616 61.300 -0.118 0.000 1.111 76 I CB 2.033 39.950 38.000 -0.139 0.000 1.262 76 I HN 0.755 nan 8.210 nan 0.000 0.443 77 D N 4.348 124.691 120.400 -0.096 0.000 2.431 77 D HA 0.166 4.806 4.640 -0.000 0.000 0.227 77 D C 0.102 176.353 176.300 -0.082 0.000 1.030 77 D CA 0.998 54.952 54.000 -0.077 0.000 0.897 77 D CB 1.602 42.362 40.800 -0.066 0.000 1.058 77 D HN 0.161 nan 8.370 nan 0.000 0.500 78 V N 1.947 121.787 119.914 -0.123 0.000 2.686 78 V HA 0.318 4.438 4.120 -0.000 0.000 0.306 78 V C -1.072 174.955 176.094 -0.111 0.000 1.065 78 V CA -0.930 61.294 62.300 -0.126 0.000 0.894 78 V CB 2.835 34.513 31.823 -0.242 0.000 1.004 78 V HN -0.045 nan 8.190 nan 0.000 0.424 79 L N 6.314 127.506 121.223 -0.051 0.000 2.325 79 L HA 0.775 5.115 4.340 -0.000 0.000 0.281 79 L C -0.795 176.094 176.870 0.031 0.000 1.004 79 L CA -0.097 54.735 54.840 -0.014 0.000 0.823 79 L CB 1.793 43.842 42.059 -0.018 0.000 1.236 79 L HN 0.437 nan 8.230 nan 0.000 0.415 80 V N 5.225 125.181 119.914 0.069 0.000 2.334 80 V HA 0.448 4.568 4.120 -0.000 0.000 0.281 80 V C -0.183 175.976 176.094 0.110 0.000 1.016 80 V CA -0.692 61.674 62.300 0.109 0.000 0.832 80 V CB 1.086 33.010 31.823 0.169 0.000 0.999 80 V HN 0.719 nan 8.190 nan 0.000 0.439 81 N N 4.082 122.831 118.700 0.080 0.000 2.482 81 N HA 0.136 4.876 4.740 -0.000 0.000 0.242 81 N C 0.637 176.181 175.510 0.057 0.000 1.100 81 N CA 0.087 53.175 53.050 0.063 0.000 0.946 81 N CB 1.102 39.609 38.487 0.033 0.000 1.227 81 N HN 0.781 nan 8.380 nan 0.000 0.508 82 N N 1.345 120.087 118.700 0.071 0.000 2.382 82 N HA 0.068 4.808 4.740 -0.000 0.000 0.200 82 N C 0.021 175.562 175.510 0.052 0.000 1.122 82 N CA -0.207 52.883 53.050 0.067 0.000 0.870 82 N CB 0.366 38.909 38.487 0.094 0.000 1.176 82 N HN 0.393 nan 8.380 nan 0.000 0.474 83 A N 0.587 123.437 122.820 0.050 0.000 2.546 83 A HA 0.424 4.744 4.320 -0.000 0.000 0.243 83 A C 0.034 177.620 177.584 0.003 0.000 1.063 83 A CA 0.141 52.202 52.037 0.039 0.000 0.757 83 A CB -0.514 18.503 19.000 0.029 0.000 0.991 83 A HN 0.487 nan 8.150 nan 0.000 0.503 84 C N 2.132 121.446 119.300 0.023 0.000 3.275 84 C HA 0.754 5.214 4.460 -0.000 0.000 0.345 84 C C -1.120 173.918 174.990 0.080 0.000 1.257 84 C CA -0.630 58.391 59.018 0.005 0.000 1.203 84 C CB 1.497 29.211 27.740 -0.044 0.000 1.492 84 C HN 1.215 nan 8.230 nan 0.000 0.484 85 R N 1.546 122.105 120.500 0.099 0.000 2.628 85 R HA 0.669 5.009 4.340 -0.000 0.000 0.288 85 R C 0.225 176.656 176.300 0.219 0.000 0.980 85 R CA 0.381 56.570 56.100 0.148 0.000 0.891 85 R CB 1.481 31.861 30.300 0.133 0.000 1.188 85 R HN 1.300 nan 8.270 nan 0.000 0.450 86 G N 0.871 109.783 108.800 0.186 0.000 2.664 86 G HA2 0.358 4.317 3.960 -0.000 0.000 0.242 86 G HA3 0.358 4.317 3.960 -0.000 0.000 0.242 86 G C -0.590 174.370 174.900 0.101 0.000 1.225 86 G CA 0.167 45.333 45.100 0.110 0.000 0.849 86 G HN 0.551 nan 8.290 nan 0.000 0.581 87 S N -0.833 114.910 115.700 0.071 0.000 2.790 87 S HA 0.623 5.093 4.470 -0.000 0.000 0.292 87 S C -0.126 174.496 174.600 0.037 0.000 1.197 87 S CA -0.731 57.511 58.200 0.069 0.000 0.851 87 S CB 1.147 64.409 63.200 0.103 0.000 1.217 87 S HN 0.642 nan 8.310 nan 0.000 0.526 88 K N -0.479 119.952 120.400 0.053 0.000 2.415 88 K HA 0.829 5.149 4.320 -0.000 0.000 0.275 88 K C 0.429 177.077 176.600 0.081 0.000 1.019 88 K CA -0.304 56.011 56.287 0.046 0.000 1.173 88 K CB 0.486 33.008 32.500 0.037 0.000 1.602 88 K HN 0.761 nan 8.250 nan 0.000 0.717 89 G N -0.305 108.541 108.800 0.078 0.000 2.635 89 G HA2 0.125 4.085 3.960 -0.000 0.000 0.194 89 G HA3 0.125 4.085 3.960 -0.000 0.000 0.194 89 G C 0.050 174.993 174.900 0.071 0.000 1.198 89 G CA -0.590 44.572 45.100 0.102 0.000 0.972 89 G HN 0.471 nan 8.290 nan 0.000 0.520 90 I N 0.699 121.302 120.570 0.054 0.000 2.394 90 I HA 0.045 4.215 4.170 -0.000 0.000 0.251 90 I C 2.304 178.435 176.117 0.023 0.000 1.136 90 I CA 0.841 62.158 61.300 0.029 0.000 1.425 90 I CB -0.056 37.952 38.000 0.014 0.000 1.079 90 I HN 0.307 nan 8.210 nan 0.000 0.425 91 L N -0.479 120.759 121.223 0.025 0.000 2.217 91 L HA -0.099 4.241 4.340 -0.000 0.000 0.211 91 L C 2.162 179.044 176.870 0.019 0.000 1.107 91 L CA 0.775 55.627 54.840 0.019 0.000 0.783 91 L CB -0.402 41.666 42.059 0.017 0.000 0.919 91 L HN 0.097 nan 8.230 nan 0.000 0.442 92 S N -1.202 114.513 115.700 0.025 0.000 2.593 92 S HA -0.011 4.459 4.470 -0.000 0.000 0.217 92 S C 1.078 175.696 174.600 0.029 0.000 0.966 92 S CA 0.242 58.457 58.200 0.025 0.000 0.914 92 S CB 0.172 63.389 63.200 0.028 0.000 0.776 92 S HN 0.395 nan 8.310 nan 0.000 0.523 93 S N 1.054 116.772 115.700 0.029 0.000 3.631 93 S HA -0.187 4.283 4.470 -0.000 0.000 0.366 93 S C 0.065 174.692 174.600 0.045 0.000 0.993 93 S CA -0.168 58.050 58.200 0.030 0.000 1.167 93 S CB -1.692 61.522 63.200 0.022 0.000 0.909 93 S HN 0.530 nan 8.310 nan 0.000 0.478 94 L N 2.470 123.730 121.223 0.062 0.000 2.628 94 L HA 0.237 4.577 4.340 -0.000 0.000 0.274 94 L C 0.536 177.466 176.870 0.099 0.000 1.209 94 L CA 0.655 55.548 54.840 0.089 0.000 0.930 94 L CB 0.116 42.253 42.059 0.131 0.000 1.183 94 L HN 0.428 nan 8.230 nan 0.000 0.492 95 L N 5.740 127.023 121.223 0.100 0.000 2.499 95 L HA -0.092 4.248 4.340 -0.000 0.000 0.281 95 L C 1.121 178.098 176.870 0.179 0.000 1.234 95 L CA 0.200 55.113 54.840 0.121 0.000 0.839 95 L CB -0.196 41.926 42.059 0.105 0.000 1.104 95 L HN 0.706 nan 8.230 nan 0.000 0.500 96 Y N 1.286 121.620 120.300 0.056 0.000 2.114 96 Y HA -0.323 4.227 4.550 -0.000 0.000 0.282 96 Y C 2.191 178.179 175.900 0.147 0.000 1.165 96 Y CA 2.183 60.327 58.100 0.073 0.000 1.148 96 Y CB 0.162 38.637 38.460 0.025 0.000 0.972 96 Y HN 0.668 nan 8.280 nan 0.000 0.504 97 E N 0.178 120.574 120.200 0.326 0.000 2.150 97 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 97 E C 1.933 178.634 176.600 0.168 0.000 0.985 97 E CA 1.648 58.193 56.400 0.241 0.000 0.814 97 E CB -0.148 29.666 29.700 0.191 0.000 0.752 97 E HN 0.641 nan 8.360 nan 0.000 0.466 98 E N -0.571 119.723 120.200 0.156 0.000 2.170 98 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 98 E C 1.581 178.283 176.600 0.170 0.000 0.981 98 E CA 0.256 56.744 56.400 0.146 0.000 0.830 98 E CB -0.121 29.640 29.700 0.102 0.000 0.775 98 E HN 0.216 nan 8.360 nan 0.000 0.470 99 F N 2.341 122.289 119.950 -0.003 0.000 2.102 99 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 99 F C 1.927 177.673 175.800 -0.090 0.000 1.105 99 F CA 2.002 59.968 58.000 -0.057 0.000 1.239 99 F CB -0.082 38.843 39.000 -0.126 0.000 0.991 99 F HN -0.061 nan 8.300 nan 0.000 0.474 100 D N -0.992 119.443 120.400 0.058 0.000 2.104 100 D HA -0.324 4.316 4.640 -0.000 0.000 0.194 100 D C 2.205 178.490 176.300 -0.026 0.000 0.994 100 D CA 1.770 55.752 54.000 -0.030 0.000 0.830 100 D CB -0.629 40.168 40.800 -0.006 0.000 0.959 100 D HN 0.449 nan 8.370 nan 0.000 0.452 101 Y N 0.607 120.873 120.300 -0.057 0.000 2.151 101 Y HA -0.192 4.358 4.550 -0.000 0.000 0.284 101 Y C 2.010 177.854 175.900 -0.093 0.000 1.166 101 Y CA 1.447 59.517 58.100 -0.050 0.000 1.163 101 Y CB -0.213 38.237 38.460 -0.016 0.000 0.974 101 Y HN 0.060 nan 8.280 nan 0.000 0.511 102 I N 0.039 120.546 120.570 -0.104 0.000 2.286 102 I HA -0.315 3.855 4.170 -0.000 0.000 0.248 102 I C 2.417 178.339 176.117 -0.325 0.000 1.115 102 I CA 1.398 62.566 61.300 -0.221 0.000 1.392 102 I CB -1.437 36.435 38.000 -0.212 0.000 1.065 102 I HN 0.366 nan 8.210 nan 0.000 0.418 103 L N -0.092 120.919 121.223 -0.353 0.000 2.093 103 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 103 L C 2.641 179.373 176.870 -0.230 0.000 1.085 103 L CA 1.001 55.659 54.840 -0.304 0.000 0.755 103 L CB -0.562 41.328 42.059 -0.281 0.000 0.904 103 L HN 0.178 nan 8.230 nan 0.000 0.435 104 S N -0.288 115.269 115.700 -0.237 0.000 2.359 104 S HA -0.161 4.309 4.470 -0.000 0.000 0.224 104 S C 1.999 176.450 174.600 -0.247 0.000 1.035 104 S CA 1.369 59.440 58.200 -0.214 0.000 1.018 104 S CB -0.206 62.857 63.200 -0.228 0.000 0.876 104 S HN 0.176 nan 8.310 nan 0.000 0.448 105 V N 0.883 120.578 119.914 -0.365 0.000 2.323 105 V HA -0.017 4.103 4.120 -0.000 0.000 0.244 105 V C 2.438 178.416 176.094 -0.193 0.000 1.041 105 V CA 1.872 63.994 62.300 -0.296 0.000 1.025 105 V CB -1.082 30.523 31.823 -0.362 0.000 0.656 105 V HN 0.582 nan 8.190 nan 0.000 0.451 106 G N -1.733 106.939 108.800 -0.213 0.000 2.838 106 G HA2 0.096 4.056 3.960 -0.000 0.000 0.210 106 G HA3 0.096 4.056 3.960 -0.000 0.000 0.210 106 G C 1.160 175.963 174.900 -0.161 0.000 1.153 106 G CA 0.637 45.620 45.100 -0.194 0.000 0.778 106 G HN 0.376 nan 8.290 nan 0.000 0.539 107 L N -1.022 120.114 121.223 -0.144 0.000 2.688 107 L HA 0.455 4.795 4.340 -0.000 0.000 0.216 107 L C 2.204 179.049 176.870 -0.043 0.000 1.036 107 L CA 0.856 55.633 54.840 -0.104 0.000 0.906 107 L CB -0.368 41.610 42.059 -0.135 0.000 1.501 107 L HN -0.071 nan 8.230 nan 0.000 0.489 108 K N 0.220 120.590 120.400 -0.050 0.000 2.057 108 K HA -0.001 4.319 4.320 -0.000 0.000 0.206 108 K C 1.957 178.588 176.600 0.053 0.000 1.050 108 K CA 1.425 57.720 56.287 0.014 0.000 0.935 108 K CB -0.297 32.193 32.500 -0.016 0.000 0.715 108 K HN 0.389 nan 8.250 nan 0.000 0.439 109 A N 2.144 124.960 122.820 -0.007 0.000 1.865 109 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 109 A C -0.485 177.107 177.584 0.014 0.000 1.191 109 A CA 1.281 53.317 52.037 -0.002 0.000 0.623 109 A CB -1.495 17.486 19.000 -0.032 0.000 0.826 109 A HN 0.138 nan 8.150 nan 0.000 0.444 110 P HA -0.203 nan 4.420 nan 0.000 0.216 110 P C 1.528 178.843 177.300 0.025 0.000 1.153 110 P CA 1.476 64.585 63.100 0.016 0.000 0.858 110 P CB -0.214 31.490 31.700 0.007 0.000 0.789 111 Y N 1.031 121.308 120.300 -0.038 0.000 2.114 111 Y HA -0.225 4.325 4.550 -0.000 0.000 0.284 111 Y C 2.546 178.432 175.900 -0.024 0.000 1.143 111 Y CA 1.862 59.942 58.100 -0.034 0.000 1.135 111 Y CB -0.536 37.901 38.460 -0.039 0.000 0.980 111 Y HN -0.150 nan 8.280 nan 0.000 0.499 112 E N 0.538 120.670 120.200 -0.113 0.000 2.110 112 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 112 E C 2.028 178.509 176.600 -0.198 0.000 0.988 112 E CA 1.754 58.043 56.400 -0.185 0.000 0.804 112 E CB -0.544 29.157 29.700 0.002 0.000 0.745 112 E HN 0.632 nan 8.360 nan 0.000 0.458 113 L N -0.131 121.024 121.223 -0.112 0.000 2.056 113 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 113 L C 2.485 179.273 176.870 -0.135 0.000 1.078 113 L CA 1.330 56.122 54.840 -0.080 0.000 0.749 113 L CB -0.394 41.666 42.059 0.002 0.000 0.901 113 L HN 0.107 nan 8.230 nan 0.000 0.433 114 S N -0.609 114.989 115.700 -0.171 0.000 2.368 114 S HA -0.219 4.251 4.470 -0.000 0.000 0.225 114 S C 2.037 176.491 174.600 -0.243 0.000 1.030 114 S CA 1.249 59.341 58.200 -0.180 0.000 0.999 114 S CB -0.296 62.809 63.200 -0.158 0.000 0.844 114 S HN 0.334 nan 8.310 nan 0.000 0.459 115 R N 0.895 121.151 120.500 -0.406 0.000 2.073 115 R HA -0.006 4.334 4.340 -0.000 0.000 0.234 115 R C 2.191 178.367 176.300 -0.206 0.000 1.134 115 R CA 1.151 57.031 56.100 -0.367 0.000 0.952 115 R CB -0.421 29.551 30.300 -0.547 0.000 0.850 115 R HN 0.355 nan 8.270 nan 0.000 0.433 116 L N -0.218 120.894 121.223 -0.184 0.000 2.079 116 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 116 L C 2.156 178.950 176.870 -0.127 0.000 1.081 116 L CA 0.953 55.713 54.840 -0.133 0.000 0.752 116 L CB -0.145 41.841 42.059 -0.122 0.000 0.896 116 L HN 0.359 nan 8.230 nan 0.000 0.433 117 C N -1.415 117.806 119.300 -0.133 0.000 2.791 117 C HA 0.073 4.533 4.460 -0.000 0.000 0.270 117 C C 2.609 177.538 174.990 -0.100 0.000 1.257 117 C CA -0.572 58.374 59.018 -0.120 0.000 1.699 117 C CB -0.938 26.731 27.740 -0.120 0.000 1.904 117 C HN 0.410 nan 8.230 nan 0.000 0.603 118 R N 1.990 122.429 120.500 -0.102 0.000 2.122 118 R HA -0.190 4.150 4.340 -0.000 0.000 0.236 118 R C 1.517 177.780 176.300 -0.063 0.000 1.129 118 R CA 2.325 58.376 56.100 -0.081 0.000 0.925 118 R CB -0.297 29.955 30.300 -0.079 0.000 0.850 118 R HN 0.414 nan 8.270 nan 0.000 0.431 119 D N -0.135 120.228 120.400 -0.061 0.000 2.117 119 D HA -0.169 4.471 4.640 -0.000 0.000 0.197 119 D C 1.831 178.099 176.300 -0.053 0.000 0.987 119 D CA 1.284 55.254 54.000 -0.050 0.000 0.829 119 D CB -0.321 40.450 40.800 -0.048 0.000 0.961 119 D HN 0.317 nan 8.370 nan 0.000 0.460 120 E N 0.687 120.847 120.200 -0.066 0.000 2.058 120 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 120 E C 2.211 178.774 176.600 -0.062 0.000 0.997 120 E CA 0.872 57.230 56.400 -0.070 0.000 0.801 120 E CB -0.396 29.250 29.700 -0.089 0.000 0.746 120 E HN 0.232 nan 8.360 nan 0.000 0.450 121 L N -0.018 121.168 121.223 -0.063 0.000 2.046 121 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 121 L C 2.581 179.428 176.870 -0.038 0.000 1.077 121 L CA 1.085 55.894 54.840 -0.052 0.000 0.747 121 L CB -0.418 41.609 42.059 -0.053 0.000 0.896 121 L HN 0.223 nan 8.230 nan 0.000 0.432 122 I N -0.019 120.529 120.570 -0.036 0.000 2.127 122 I HA -0.365 3.805 4.170 -0.000 0.000 0.241 122 I C 2.742 178.844 176.117 -0.025 0.000 1.075 122 I CA 1.559 62.844 61.300 -0.026 0.000 1.334 122 I CB -0.326 37.660 38.000 -0.024 0.000 1.040 122 I HN 0.261 nan 8.210 nan 0.000 0.405 123 K N 0.952 121.334 120.400 -0.030 0.000 2.063 123 K HA -0.206 4.114 4.320 -0.000 0.000 0.208 123 K C 1.469 178.053 176.600 -0.027 0.000 1.048 123 K CA 1.825 58.095 56.287 -0.029 0.000 0.928 123 K CB -0.040 32.440 32.500 -0.035 0.000 0.713 123 K HN 0.272 nan 8.250 nan 0.000 0.442 124 N N 1.238 119.919 118.700 -0.032 0.000 2.383 124 N HA -0.023 4.717 4.740 -0.000 0.000 0.192 124 N C -0.698 174.798 175.510 -0.023 0.000 1.141 124 N CA 0.383 53.415 53.050 -0.031 0.000 0.851 124 N CB 0.457 38.920 38.487 -0.040 0.000 0.976 124 N HN 0.116 nan 8.380 nan 0.000 0.465 125 K N -0.032 120.356 120.400 -0.019 0.000 3.257 125 K HA -0.146 4.174 4.320 -0.000 0.000 0.270 125 K C 0.670 177.263 176.600 -0.011 0.000 0.984 125 K CA 0.688 56.968 56.287 -0.012 0.000 0.739 125 K CB -2.112 30.384 32.500 -0.006 0.000 1.351 125 K HN 0.359 nan 8.250 nan 0.000 0.463 126 G N 0.210 108.999 108.800 -0.018 0.000 2.509 126 G HA2 0.591 4.551 3.960 -0.000 0.000 0.269 126 G HA3 0.591 4.551 3.960 -0.000 0.000 0.269 126 G C -0.158 174.737 174.900 -0.009 0.000 1.416 126 G CA -0.609 44.480 45.100 -0.020 0.000 1.052 126 G HN 0.178 nan 8.290 nan 0.000 0.542 127 R N -1.190 119.305 120.500 -0.008 0.000 2.725 127 R HA 0.517 4.857 4.340 -0.000 0.000 0.277 127 R C -1.248 175.057 176.300 0.008 0.000 0.987 127 R CA -0.642 55.464 56.100 0.010 0.000 0.901 127 R CB 1.968 32.288 30.300 0.032 0.000 1.207 127 R HN 0.420 nan 8.270 nan 0.000 0.463 128 I N 3.269 123.850 120.570 0.018 0.000 2.465 128 I HA 0.424 4.594 4.170 -0.000 0.000 0.291 128 I C -0.364 175.780 176.117 0.045 0.000 1.014 128 I CA -0.821 60.492 61.300 0.022 0.000 1.093 128 I CB 1.884 39.889 38.000 0.008 0.000 1.267 128 I HN 0.229 nan 8.210 nan 0.000 0.431 129 I N 5.432 126.040 120.570 0.062 0.000 2.418 129 I HA 0.356 4.526 4.170 -0.000 0.000 0.287 129 I C -0.652 175.506 176.117 0.069 0.000 1.008 129 I CA -0.628 60.719 61.300 0.079 0.000 1.104 129 I CB 1.492 39.563 38.000 0.119 0.000 1.264 129 I HN 0.511 nan 8.210 nan 0.000 0.438 130 N N 6.403 125.135 118.700 0.053 0.000 2.430 130 N HA 0.450 5.190 4.740 -0.000 0.000 0.292 130 N C -0.496 175.038 175.510 0.040 0.000 1.051 130 N CA -0.563 52.509 53.050 0.037 0.000 0.917 130 N CB 2.498 40.992 38.487 0.013 0.000 1.164 130 N HN 0.323 nan 8.380 nan 0.000 0.484 131 I N 1.823 122.413 120.570 0.034 0.000 2.297 131 I HA 0.318 4.488 4.170 -0.000 0.000 0.291 131 I C 1.008 177.125 176.117 -0.001 0.000 1.033 131 I CA -0.522 60.799 61.300 0.035 0.000 1.253 131 I CB 0.150 38.179 38.000 0.049 0.000 1.396 131 I HN 0.494 nan 8.210 nan 0.000 0.476 132 A N 5.120 127.939 122.820 -0.001 0.000 3.637 132 A HA 0.828 5.148 4.320 -0.000 0.000 0.192 132 A C 0.299 177.873 177.584 -0.018 0.000 1.783 132 A CA -0.057 51.946 52.037 -0.056 0.000 1.891 132 A CB 0.717 19.671 19.000 -0.077 0.000 1.430 132 A HN 0.628 nan 8.150 nan 0.000 0.460 133 S N -3.453 112.239 115.700 -0.014 0.000 2.614 133 S HA 0.329 4.799 4.470 -0.000 0.000 0.280 133 S C 0.392 175.013 174.600 0.036 0.000 1.111 133 S CA 0.532 58.773 58.200 0.068 0.000 0.847 133 S CB 0.252 63.564 63.200 0.185 0.000 1.079 133 S HN 1.401 nan 8.310 nan 0.000 0.452 134 T N 1.233 115.859 114.554 0.119 0.000 3.025 134 T HA 0.005 4.355 4.350 -0.000 0.000 0.270 134 T C 1.457 176.206 174.700 0.082 0.000 1.126 134 T CA 0.800 63.006 62.100 0.176 0.000 1.105 134 T CB -0.428 68.550 68.868 0.183 0.000 0.884 134 T HN 0.627 nan 8.240 nan 0.000 0.522 135 R N 0.856 121.392 120.500 0.059 0.000 2.328 135 R HA 0.212 4.552 4.340 -0.000 0.000 0.207 135 R C 2.623 178.880 176.300 -0.072 0.000 1.056 135 R CA 0.739 56.872 56.100 0.055 0.000 1.016 135 R CB -0.442 29.982 30.300 0.207 0.000 0.872 135 R HN 0.550 nan 8.270 nan 0.000 0.471 136 A N 0.014 122.648 122.820 -0.310 0.000 2.067 136 A HA -0.074 4.246 4.320 -0.000 0.000 0.219 136 A C 1.389 178.622 177.584 -0.586 0.000 1.158 136 A CA 1.006 52.686 52.037 -0.595 0.000 0.661 136 A CB -0.142 18.235 19.000 -1.037 0.000 0.801 136 A HN 0.288 nan 8.150 nan 0.000 0.452 137 F N -1.714 118.254 119.950 0.029 0.000 2.740 137 F HA 0.279 4.806 4.527 -0.000 0.000 0.304 137 F C 0.920 176.725 175.800 0.008 0.000 1.098 137 F CA -0.217 57.793 58.000 0.017 0.000 1.258 137 F CB 0.466 39.474 39.000 0.014 0.000 1.061 137 F HN 0.055 nan 8.300 nan 0.000 0.598 138 Q N -0.223 119.661 119.800 0.141 0.000 2.421 138 Q HA 0.592 4.932 4.340 -0.000 0.000 0.280 138 Q C -1.194 174.828 176.000 0.036 0.000 1.085 138 Q CA -0.739 55.107 55.803 0.072 0.000 0.807 138 Q CB 2.864 31.634 28.738 0.054 0.000 1.405 138 Q HN -0.113 nan 8.270 nan 0.000 0.419 139 S N 0.571 116.281 115.700 0.016 0.000 2.542 139 S HA 0.387 4.857 4.470 -0.000 0.000 0.293 139 S C -1.094 173.502 174.600 -0.007 0.000 1.089 139 S CA -0.834 57.372 58.200 0.009 0.000 0.961 139 S CB 1.638 64.848 63.200 0.018 0.000 1.062 139 S HN 0.433 nan 8.310 nan 0.000 0.483 140 E N 1.435 121.625 120.200 -0.016 0.000 2.280 140 E HA 0.381 4.731 4.350 -0.000 0.000 0.264 140 E C -2.427 174.169 176.600 -0.006 0.000 1.064 140 E CA -2.122 54.267 56.400 -0.019 0.000 0.900 140 E CB 0.237 29.913 29.700 -0.041 0.000 1.123 140 E HN 0.257 nan 8.360 nan 0.000 0.418 141 P HA -0.040 nan 4.420 nan 0.000 0.268 141 P C -0.545 176.758 177.300 0.006 0.000 1.208 141 P CA 0.491 63.596 63.100 0.009 0.000 0.777 141 P CB 0.248 31.957 31.700 0.014 0.000 0.875 142 D N 0.201 120.611 120.400 0.017 0.000 2.800 142 D HA -0.135 4.505 4.640 -0.000 0.000 0.232 142 D C -0.445 175.873 176.300 0.029 0.000 1.137 142 D CA 1.131 55.145 54.000 0.024 0.000 0.718 142 D CB -1.730 39.078 40.800 0.013 0.000 1.084 142 D HN 0.204 nan 8.370 nan 0.000 0.432 143 S N -0.729 114.996 115.700 0.041 0.000 2.754 143 S HA 0.159 4.629 4.470 -0.000 0.000 0.247 143 S C 1.299 175.965 174.600 0.110 0.000 1.031 143 S CA -0.433 57.801 58.200 0.056 0.000 1.014 143 S CB 0.630 63.846 63.200 0.028 0.000 0.918 143 S HN 0.199 nan 8.310 nan 0.000 0.519 144 E N 2.844 123.121 120.200 0.129 0.000 2.097 144 E HA -0.128 4.222 4.350 -0.000 0.000 0.196 144 E C 2.182 178.932 176.600 0.251 0.000 1.000 144 E CA 1.569 58.083 56.400 0.190 0.000 0.804 144 E CB -0.340 29.482 29.700 0.203 0.000 0.740 144 E HN 0.541 nan 8.360 nan 0.000 0.454 145 A N -0.137 122.810 122.820 0.213 0.000 1.858 145 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 145 A C 2.174 179.678 177.584 -0.134 0.000 1.190 145 A CA 1.579 53.554 52.037 -0.103 0.000 0.617 145 A CB -1.029 17.928 19.000 -0.072 0.000 0.827 145 A HN 0.397 nan 8.150 nan 0.000 0.443 146 Y N 0.483 120.719 120.300 -0.107 0.000 2.181 146 Y HA -0.135 4.415 4.550 -0.000 0.000 0.288 146 Y C 2.727 178.566 175.900 -0.103 0.000 1.146 146 Y CA 1.419 59.457 58.100 -0.103 0.000 1.164 146 Y CB -0.360 38.063 38.460 -0.061 0.000 0.982 146 Y HN 0.328 nan 8.280 nan 0.000 0.515 147 A N -0.991 121.887 122.820 0.097 0.000 1.902 147 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 147 A C 2.393 179.935 177.584 -0.071 0.000 1.181 147 A CA 2.026 54.073 52.037 0.017 0.000 0.623 147 A CB -1.112 17.919 19.000 0.052 0.000 0.818 147 A HN 0.474 nan 8.150 nan 0.000 0.443 148 S N 0.015 115.685 115.700 -0.050 0.000 2.356 148 S HA -0.069 4.401 4.470 -0.000 0.000 0.223 148 S C 2.320 176.821 174.600 -0.165 0.000 1.032 148 S CA 1.286 59.449 58.200 -0.062 0.000 1.005 148 S CB -0.528 62.686 63.200 0.022 0.000 0.867 148 S HN 0.808 nan 8.310 nan 0.000 0.449 149 A N 1.872 124.533 122.820 -0.265 0.000 1.902 149 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 149 A C 2.095 179.513 177.584 -0.277 0.000 1.181 149 A CA 1.247 53.109 52.037 -0.291 0.000 0.623 149 A CB -0.296 18.486 19.000 -0.363 0.000 0.818 149 A HN 0.228 nan 8.150 nan 0.000 0.443 150 K N -0.540 119.665 120.400 -0.325 0.000 2.062 150 K HA -0.035 4.285 4.320 -0.000 0.000 0.205 150 K C 2.153 178.598 176.600 -0.259 0.000 1.051 150 K CA 1.185 57.283 56.287 -0.314 0.000 0.941 150 K CB -1.108 31.179 32.500 -0.355 0.000 0.719 150 K HN 0.441 nan 8.250 nan 0.000 0.440 151 G N 0.957 109.623 108.800 -0.225 0.000 2.440 151 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 151 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 151 G C 1.699 176.521 174.900 -0.130 0.000 1.154 151 G CA 1.202 46.194 45.100 -0.181 0.000 0.767 151 G HN 0.417 nan 8.290 nan 0.000 0.552 152 G N 0.708 109.430 108.800 -0.129 0.000 2.418 152 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 152 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 152 G C 1.752 176.578 174.900 -0.124 0.000 1.158 152 G CA 0.759 45.791 45.100 -0.113 0.000 0.771 152 G HN 0.439 nan 8.290 nan 0.000 0.545 153 I N 0.283 120.771 120.570 -0.137 0.000 2.439 153 I HA -0.074 4.096 4.170 -0.000 0.000 0.251 153 I C 2.623 178.677 176.117 -0.106 0.000 1.139 153 I CA 0.359 61.591 61.300 -0.115 0.000 1.438 153 I CB 0.141 38.073 38.000 -0.114 0.000 1.085 153 I HN 0.050 nan 8.210 nan 0.000 0.427 154 V N 1.206 121.056 119.914 -0.107 0.000 2.343 154 V HA -0.300 3.820 4.120 -0.000 0.000 0.247 154 V C 2.641 178.666 176.094 -0.116 0.000 1.051 154 V CA 2.016 64.289 62.300 -0.046 0.000 1.036 154 V CB -1.043 30.779 31.823 -0.003 0.000 0.654 154 V HN 0.563 nan 8.190 nan 0.000 0.451 155 A N -0.359 122.344 122.820 -0.194 0.000 1.897 155 A HA -0.116 4.204 4.320 -0.000 0.000 0.215 155 A C 2.115 179.339 177.584 -0.601 0.000 1.181 155 A CA 1.612 53.346 52.037 -0.504 0.000 0.620 155 A CB -0.539 18.351 19.000 -0.184 0.000 0.821 155 A HN 0.451 nan 8.150 nan 0.000 0.443 156 L N 0.161 121.221 121.223 -0.273 0.000 2.129 156 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 156 L C 2.327 179.108 176.870 -0.148 0.000 1.087 156 L CA 2.761 57.503 54.840 -0.163 0.000 0.757 156 L CB -1.015 41.000 42.059 -0.073 0.000 0.896 156 L HN 0.373 nan 8.230 nan 0.000 0.434 157 T N -0.728 113.731 114.554 -0.158 0.000 2.674 157 T HA -0.227 4.123 4.350 -0.000 0.000 0.265 157 T C 1.664 176.343 174.700 -0.035 0.000 1.039 157 T CA 1.888 63.948 62.100 -0.068 0.000 1.150 157 T CB -0.567 68.291 68.868 -0.017 0.000 0.864 157 T HN 0.803 nan 8.240 nan 0.000 0.427 158 H N 1.127 120.212 119.070 0.026 0.000 2.462 158 H HA 0.431 4.987 4.556 -0.000 0.000 0.292 158 H C 2.192 177.530 175.328 0.017 0.000 1.049 158 H CA 0.901 56.959 56.048 0.017 0.000 1.334 158 H CB -0.791 28.980 29.762 0.016 0.000 1.404 158 H HN 0.334 nan 8.280 nan 0.000 0.544 159 A N 1.818 124.631 122.820 -0.011 0.000 1.865 159 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 159 A C 2.448 180.062 177.584 0.050 0.000 1.191 159 A CA 1.704 53.772 52.037 0.050 0.000 0.623 159 A CB -1.013 17.977 19.000 -0.016 0.000 0.826 159 A HN 0.428 nan 8.150 nan 0.000 0.444 160 L N -0.812 120.428 121.223 0.028 0.000 2.083 160 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 160 L C 3.090 179.981 176.870 0.034 0.000 1.083 160 L CA 0.992 55.854 54.840 0.036 0.000 0.752 160 L CB -0.529 41.545 42.059 0.026 0.000 0.899 160 L HN 0.461 nan 8.230 nan 0.000 0.433 161 A N -0.397 122.448 122.820 0.041 0.000 1.902 161 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 161 A C 2.256 179.861 177.584 0.036 0.000 1.181 161 A CA 1.563 53.623 52.037 0.038 0.000 0.623 161 A CB -0.317 18.713 19.000 0.050 0.000 0.818 161 A HN 0.283 nan 8.150 nan 0.000 0.443 162 M N -0.173 119.458 119.600 0.052 0.000 2.349 162 M HA 0.014 4.493 4.480 -0.000 0.000 0.266 162 M C 2.135 178.455 176.300 0.034 0.000 1.076 162 M CA 1.211 56.536 55.300 0.041 0.000 1.126 162 M CB -1.410 31.222 32.600 0.054 0.000 1.392 162 M HN 0.374 nan 8.290 nan 0.000 0.440 163 S N 0.617 116.339 115.700 0.037 0.000 2.395 163 S HA 0.105 4.574 4.470 -0.000 0.000 0.225 163 S C 1.914 176.526 174.600 0.021 0.000 1.027 163 S CA 0.833 59.052 58.200 0.031 0.000 0.965 163 S CB 0.013 63.237 63.200 0.040 0.000 0.812 163 S HN 0.428 nan 8.310 nan 0.000 0.482 164 L N 0.740 121.974 121.223 0.018 0.000 2.590 164 L HA 0.295 4.635 4.340 -0.000 0.000 0.227 164 L C 1.334 178.209 176.870 0.008 0.000 1.099 164 L CA -0.325 54.520 54.840 0.008 0.000 0.872 164 L CB -0.486 41.575 42.059 0.002 0.000 1.088 164 L HN 0.203 nan 8.230 nan 0.000 0.479 165 G N 1.162 109.969 108.800 0.012 0.000 2.491 165 G HA2 0.202 4.162 3.960 -0.000 0.000 0.238 165 G HA3 0.202 4.162 3.960 -0.000 0.000 0.238 165 G C -1.507 173.401 174.900 0.012 0.000 1.277 165 G CA -0.539 44.568 45.100 0.012 0.000 0.851 165 G HN 0.043 nan 8.290 nan 0.000 0.573 166 P HA 0.094 nan 4.420 nan 0.000 0.255 166 P C 0.484 177.794 177.300 0.016 0.000 1.248 166 P CA 0.197 63.309 63.100 0.020 0.000 0.807 166 P CB 0.690 32.406 31.700 0.027 0.000 1.150 167 D N 0.286 120.691 120.400 0.009 0.000 2.097 167 D HA -0.026 4.614 4.640 -0.000 0.000 0.197 167 D C 0.733 177.034 176.300 0.001 0.000 0.984 167 D CA 1.084 55.086 54.000 0.003 0.000 0.826 167 D CB 0.170 40.969 40.800 -0.002 0.000 0.973 167 D HN 0.083 nan 8.370 nan 0.000 0.460 168 V N 1.858 121.773 119.914 0.001 0.000 2.495 168 V HA 0.313 4.433 4.120 -0.000 0.000 0.298 168 V C 0.085 176.183 176.094 0.005 0.000 1.031 168 V CA -0.698 61.601 62.300 -0.001 0.000 0.871 168 V CB 2.244 34.062 31.823 -0.008 0.000 0.988 168 V HN -0.038 nan 8.190 nan 0.000 0.432 169 L N 4.799 126.026 121.223 0.008 0.000 2.309 169 L HA 0.743 5.083 4.340 -0.000 0.000 0.282 169 L C -0.793 176.087 176.870 0.016 0.000 1.036 169 L CA -0.801 54.045 54.840 0.011 0.000 0.806 169 L CB 1.899 43.964 42.059 0.011 0.000 1.220 169 L HN 0.350 nan 8.230 nan 0.000 0.429 170 V N 2.759 122.685 119.914 0.019 0.000 2.525 170 V HA 0.497 4.617 4.120 -0.000 0.000 0.299 170 V C -0.477 175.638 176.094 0.035 0.000 1.034 170 V CA -0.672 61.644 62.300 0.026 0.000 0.863 170 V CB 1.709 33.545 31.823 0.022 0.000 0.999 170 V HN 0.774 nan 8.190 nan 0.000 0.423 171 N N 1.775 120.502 118.700 0.045 0.000 2.629 171 N HA 0.665 5.405 4.740 -0.000 0.000 0.279 171 N C -1.515 174.032 175.510 0.062 0.000 1.344 171 N CA -0.353 52.730 53.050 0.057 0.000 0.789 171 N CB 2.474 40.999 38.487 0.063 0.000 1.508 171 N HN 0.687 nan 8.380 nan 0.000 0.516 172 C N 0.959 120.303 119.300 0.073 0.000 2.698 172 C HA 0.695 5.155 4.460 -0.000 0.000 0.309 172 C C -1.119 173.925 174.990 0.090 0.000 1.186 172 C CA -0.522 58.539 59.018 0.073 0.000 1.474 172 C CB -0.177 27.603 27.740 0.068 0.000 2.020 172 C HN 0.621 nan 8.230 nan 0.000 0.474 173 I N 4.699 125.320 120.570 0.085 0.000 2.433 173 I HA 0.567 4.737 4.170 -0.000 0.000 0.292 173 I C 0.368 176.542 176.117 0.095 0.000 1.001 173 I CA -0.245 61.110 61.300 0.092 0.000 1.119 173 I CB 1.815 39.864 38.000 0.082 0.000 1.289 173 I HN 0.825 nan 8.210 nan 0.000 0.438 174 A N 8.128 131.023 122.820 0.125 0.000 2.412 174 A HA 0.688 5.008 4.320 -0.000 0.000 0.334 174 A C -2.620 175.040 177.584 0.127 0.000 1.419 174 A CA -1.556 50.564 52.037 0.137 0.000 0.930 174 A CB -0.213 18.937 19.000 0.250 0.000 1.149 174 A HN 0.312 nan 8.150 nan 0.000 0.515 175 P HA 0.326 nan 4.420 nan 0.000 0.274 175 P C 0.859 178.232 177.300 0.122 0.000 1.231 175 P CA 0.140 63.302 63.100 0.103 0.000 0.790 175 P CB 1.352 33.111 31.700 0.098 0.000 0.951 176 G N 0.445 109.318 108.800 0.121 0.000 3.286 176 G HA2 0.091 4.051 3.960 -0.000 0.000 0.173 176 G HA3 0.091 4.051 3.960 -0.000 0.000 0.173 176 G C -1.133 173.891 174.900 0.207 0.000 1.704 176 G CA -0.148 45.040 45.100 0.146 0.000 1.041 176 G HN 0.466 nan 8.290 nan 0.000 0.561 177 W N 1.786 123.079 121.300 -0.011 0.000 2.481 177 W HA 0.494 5.154 4.660 -0.000 0.000 0.320 177 W C -1.002 175.490 176.519 -0.045 0.000 1.209 177 W CA -1.741 55.582 57.345 -0.035 0.000 1.400 177 W CB -0.270 29.149 29.460 -0.068 0.000 1.361 177 W HN -0.057 nan 8.180 nan 0.000 0.456 178 I N 6.619 127.372 120.570 0.305 0.000 2.362 178 I HA 0.024 4.194 4.170 -0.000 0.000 0.289 178 I C 0.134 176.318 176.117 0.111 0.000 0.994 178 I CA -1.080 60.266 61.300 0.077 0.000 1.158 178 I CB 0.980 39.029 38.000 0.081 0.000 1.315 178 I HN 0.350 nan 8.210 nan 0.000 0.451 179 N N 6.155 124.822 118.700 -0.055 0.000 2.406 179 N HA 0.109 4.849 4.740 -0.000 0.000 0.265 179 N C 0.428 176.005 175.510 0.111 0.000 1.203 179 N CA -0.123 52.988 53.050 0.102 0.000 0.945 179 N CB 0.771 39.336 38.487 0.130 0.000 1.165 179 N HN 0.457 nan 8.380 nan 0.000 0.485 180 V N 0.642 120.652 119.914 0.160 0.000 3.099 180 V HA 0.382 4.502 4.120 -0.000 0.000 0.356 180 V C 0.500 176.692 176.094 0.163 0.000 1.364 180 V CA -0.333 62.025 62.300 0.095 0.000 1.229 180 V CB -0.605 31.281 31.823 0.105 0.000 1.227 180 V HN 0.437 nan 8.190 nan 0.000 0.493 187 T N -1.817 112.898 114.554 0.267 0.000 2.828 187 T HA 0.205 4.555 4.350 -0.000 0.000 0.290 187 T C 0.939 175.712 174.700 0.123 0.000 1.019 187 T CA -0.234 61.955 62.100 0.149 0.000 1.031 187 T CB 1.499 70.439 68.868 0.120 0.000 1.001 187 T HN 0.831 nan 8.240 nan 0.000 0.531 188 Q N 0.016 119.860 119.800 0.072 0.000 2.135 188 Q HA -0.205 4.135 4.340 -0.000 0.000 0.204 188 Q C 1.834 177.858 176.000 0.040 0.000 0.981 188 Q CA 1.951 57.783 55.803 0.048 0.000 0.856 188 Q CB -0.099 28.655 28.738 0.027 0.000 0.902 188 Q HN 0.841 nan 8.270 nan 0.000 0.425 189 E N 0.504 120.727 120.200 0.039 0.000 2.107 189 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 189 E C 1.599 178.230 176.600 0.051 0.000 0.982 189 E CA 1.177 57.584 56.400 0.011 0.000 0.809 189 E CB -0.047 29.647 29.700 -0.010 0.000 0.756 189 E HN 0.366 nan 8.360 nan 0.000 0.459 190 D N -0.308 120.166 120.400 0.124 0.000 2.133 190 D HA -0.168 4.472 4.640 -0.000 0.000 0.195 190 D C 1.744 178.117 176.300 0.123 0.000 0.997 190 D CA 1.123 55.251 54.000 0.214 0.000 0.840 190 D CB -0.273 40.714 40.800 0.312 0.000 0.947 190 D HN 0.263 nan 8.370 nan 0.000 0.452 191 C N 0.580 119.905 119.300 0.043 0.000 2.492 191 C HA 0.229 4.689 4.460 -0.000 0.000 0.279 191 C C 2.811 177.808 174.990 0.013 0.000 1.335 191 C CA 0.295 59.300 59.018 -0.021 0.000 1.734 191 C CB -0.751 26.976 27.740 -0.022 0.000 2.027 191 C HN 0.334 nan 8.230 nan 0.000 0.496 192 A N 0.706 123.539 122.820 0.022 0.000 2.015 192 A HA 0.178 4.498 4.320 -0.000 0.000 0.219 192 A C 2.266 179.871 177.584 0.036 0.000 1.163 192 A CA 1.708 53.756 52.037 0.019 0.000 0.646 192 A CB -0.600 18.400 19.000 0.000 0.000 0.806 192 A HN 0.548 nan 8.150 nan 0.000 0.448 193 A N -0.437 122.413 122.820 0.049 0.000 2.066 193 A HA 0.221 4.540 4.320 -0.000 0.000 0.218 193 A C 0.943 178.695 177.584 0.280 0.000 1.157 193 A CA 0.338 52.449 52.037 0.124 0.000 0.670 193 A CB -0.373 18.687 19.000 0.100 0.000 0.804 193 A HN 0.456 nan 8.150 nan 0.000 0.453 194 I N 0.248 120.927 120.570 0.182 0.000 2.371 194 I HA 0.156 4.325 4.170 -0.000 0.000 0.290 194 I C -1.600 174.575 176.117 0.097 0.000 1.028 194 I CA -1.912 59.477 61.300 0.148 0.000 1.345 194 I CB 1.519 39.574 38.000 0.091 0.000 1.407 194 I HN 0.005 nan 8.210 nan 0.000 0.501 195 P HA -0.215 nan 4.420 nan 0.000 0.216 195 P C 1.244 178.560 177.300 0.026 0.000 1.150 195 P CA 1.152 64.285 63.100 0.056 0.000 0.843 195 P CB 0.236 31.958 31.700 0.037 0.000 0.787 196 A N -1.125 121.703 122.820 0.014 0.000 2.168 196 A HA 0.291 4.611 4.320 -0.000 0.000 0.215 196 A C 1.770 179.346 177.584 -0.013 0.000 1.152 196 A CA 1.139 53.172 52.037 -0.006 0.000 0.716 196 A CB -1.402 17.588 19.000 -0.017 0.000 0.794 196 A HN 0.269 nan 8.150 nan 0.000 0.465 197 G N -0.697 108.099 108.800 -0.006 0.000 2.143 197 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.249 197 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.249 197 G C 0.046 174.921 174.900 -0.043 0.000 0.981 197 G CA 0.807 45.900 45.100 -0.012 0.000 0.665 197 G HN 1.151 nan 8.290 nan 0.000 0.528 198 K N -1.472 118.881 120.400 -0.079 0.000 2.533 198 K HA 0.794 5.114 4.320 -0.000 0.000 0.272 198 K C -0.547 175.895 176.600 -0.263 0.000 0.985 198 K CA -1.210 54.992 56.287 -0.143 0.000 0.876 198 K CB 2.083 34.516 32.500 -0.111 0.000 1.452 198 K HN 0.164 nan 8.250 nan 0.000 0.439 199 V N 1.420 121.054 119.914 -0.465 0.000 2.607 199 V HA 0.344 4.464 4.120 -0.000 0.000 0.289 199 V C 0.880 176.690 176.094 -0.473 0.000 1.053 199 V CA 0.005 61.837 62.300 -0.781 0.000 0.996 199 V CB 1.251 32.114 31.823 -1.599 0.000 0.995 199 V HN 0.891 nan 8.190 nan 0.000 0.476 200 G N 2.779 111.344 108.800 -0.392 0.000 2.636 200 G HA2 0.490 4.450 3.960 -0.000 0.000 0.246 200 G HA3 0.490 4.450 3.960 -0.000 0.000 0.246 200 G C 0.063 174.861 174.900 -0.169 0.000 1.216 200 G CA 0.337 45.317 45.100 -0.200 0.000 0.854 200 G HN 0.915 nan 8.290 nan 0.000 0.572 201 T N -1.377 113.120 114.554 -0.095 0.000 2.916 201 T HA 0.565 4.915 4.350 -0.000 0.000 0.292 201 T C -2.065 172.608 174.700 -0.045 0.000 1.055 201 T CA -1.669 60.391 62.100 -0.066 0.000 1.009 201 T CB 2.553 71.386 68.868 -0.057 0.000 1.118 201 T HN 0.130 nan 8.240 nan 0.000 0.497 202 P HA -0.059 nan 4.420 nan 0.000 0.216 202 P C 1.398 178.675 177.300 -0.038 0.000 1.150 202 P CA 0.940 64.015 63.100 -0.042 0.000 0.843 202 P CB 0.102 31.759 31.700 -0.073 0.000 0.787 203 K N -0.014 120.360 120.400 -0.044 0.000 2.147 203 K HA -0.155 4.165 4.320 -0.000 0.000 0.205 203 K C 1.610 178.188 176.600 -0.037 0.000 1.049 203 K CA 1.485 57.748 56.287 -0.041 0.000 0.936 203 K CB -0.895 31.581 32.500 -0.041 0.000 0.722 203 K HN 0.019 nan 8.250 nan 0.000 0.446 204 D N 0.107 120.486 120.400 -0.035 0.000 2.182 204 D HA -0.153 4.487 4.640 -0.000 0.000 0.201 204 D C 1.625 177.915 176.300 -0.017 0.000 0.986 204 D CA 0.989 54.970 54.000 -0.032 0.000 0.847 204 D CB 0.058 40.837 40.800 -0.034 0.000 0.942 204 D HN 0.207 nan 8.370 nan 0.000 0.467 205 I N 0.935 121.500 120.570 -0.008 0.000 2.339 205 I HA -0.138 4.032 4.170 -0.000 0.000 0.245 205 I C 2.588 178.709 176.117 0.007 0.000 1.096 205 I CA 0.722 62.028 61.300 0.011 0.000 1.408 205 I CB -1.354 36.660 38.000 0.024 0.000 1.092 205 I HN -0.045 nan 8.210 nan 0.000 0.423 206 S N 1.469 117.161 115.700 -0.014 0.000 2.399 206 S HA -0.151 4.319 4.470 -0.000 0.000 0.231 206 S C 1.758 176.322 174.600 -0.059 0.000 1.022 206 S CA 1.091 59.266 58.200 -0.042 0.000 0.983 206 S CB -0.617 62.545 63.200 -0.062 0.000 0.803 206 S HN 0.349 nan 8.310 nan 0.000 0.480 207 N N 1.544 120.221 118.700 -0.038 0.000 2.069 207 N HA -0.063 4.677 4.740 -0.000 0.000 0.191 207 N C 1.614 177.141 175.510 0.028 0.000 1.031 207 N CA 1.716 54.752 53.050 -0.022 0.000 0.852 207 N CB -0.599 37.869 38.487 -0.032 0.000 1.018 207 N HN 0.461 nan 8.380 nan 0.000 0.423 208 M N 0.518 120.137 119.600 0.032 0.000 2.175 208 M HA -0.000 4.479 4.480 -0.000 0.000 0.264 208 M C 1.711 178.091 176.300 0.134 0.000 1.063 208 M CA 0.925 56.279 55.300 0.091 0.000 1.119 208 M CB -0.333 32.303 32.600 0.060 0.000 1.377 208 M HN -0.114 nan 8.290 nan 0.000 0.415 209 V N 0.158 120.117 119.914 0.075 0.000 2.255 209 V HA -0.291 3.829 4.120 -0.000 0.000 0.247 209 V C 2.334 178.469 176.094 0.068 0.000 1.051 209 V CA 1.817 64.168 62.300 0.085 0.000 1.018 209 V CB -0.909 30.958 31.823 0.073 0.000 0.641 209 V HN 0.439 nan 8.190 nan 0.000 0.445 210 L N -1.243 119.948 121.223 -0.052 0.000 2.141 210 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 210 L C 2.119 179.019 176.870 0.050 0.000 1.094 210 L CA 1.800 56.584 54.840 -0.094 0.000 0.763 210 L CB -0.834 41.084 42.059 -0.236 0.000 0.908 210 L HN 0.362 nan 8.230 nan 0.000 0.437 211 F N -0.394 119.542 119.950 -0.024 0.000 2.113 211 F HA -0.204 4.323 4.527 -0.000 0.000 0.297 211 F C 2.164 177.983 175.800 0.031 0.000 1.103 211 F CA 1.498 59.501 58.000 0.005 0.000 1.248 211 F CB -0.186 38.815 39.000 0.002 0.000 0.999 211 F HN -0.075 nan 8.300 nan 0.000 0.475 212 L N -0.757 120.529 121.223 0.105 0.000 2.083 212 L HA -0.289 4.051 4.340 -0.000 0.000 0.209 212 L C 2.580 179.431 176.870 -0.033 0.000 1.083 212 L CA 1.221 56.076 54.840 0.025 0.000 0.752 212 L CB -0.943 41.188 42.059 0.119 0.000 0.899 212 L HN 0.284 nan 8.230 nan 0.000 0.433 213 C N -0.500 118.819 119.300 0.031 0.000 2.419 213 C HA -0.176 4.284 4.460 -0.000 0.000 0.281 213 C C 2.675 177.658 174.990 -0.012 0.000 1.336 213 C CA 0.712 59.764 59.018 0.056 0.000 1.770 213 C CB -0.897 26.953 27.740 0.183 0.000 1.929 213 C HN 0.548 nan 8.230 nan 0.000 0.509 214 Q N -0.233 119.509 119.800 -0.097 0.000 2.398 214 Q HA 0.014 4.354 4.340 -0.000 0.000 0.204 214 Q C 0.723 176.612 176.000 -0.184 0.000 0.932 214 Q CA 0.466 56.193 55.803 -0.128 0.000 0.916 214 Q CB 0.095 28.741 28.738 -0.152 0.000 1.024 214 Q HN 0.656 nan 8.270 nan 0.000 0.504 215 Q N 0.942 120.590 119.800 -0.254 0.000 2.312 215 Q HA 0.040 4.380 4.340 -0.000 0.000 0.236 215 Q C -0.004 175.961 176.000 -0.059 0.000 0.965 215 Q CA 0.329 56.012 55.803 -0.200 0.000 0.894 215 Q CB 0.796 29.387 28.738 -0.244 0.000 1.225 215 Q HN 0.248 nan 8.270 nan 0.000 0.478 216 D N -1.417 118.989 120.400 0.011 0.000 2.556 216 D HA 0.055 4.695 4.640 -0.000 0.000 0.237 216 D C -0.092 176.320 176.300 0.187 0.000 1.296 216 D CA -0.202 53.838 54.000 0.067 0.000 0.807 216 D CB -0.414 40.415 40.800 0.050 0.000 1.084 216 D HN 0.443 nan 8.370 nan 0.000 0.510 217 F N 0.750 120.687 119.950 -0.021 0.000 2.775 217 F HA 0.441 4.968 4.527 -0.000 0.000 0.313 217 F C -0.606 175.200 175.800 0.010 0.000 1.121 217 F CA -0.509 57.490 58.000 -0.002 0.000 1.206 217 F CB 0.621 39.623 39.000 0.002 0.000 1.052 217 F HN -0.231 nan 8.300 nan 0.000 0.524 218 I N 0.571 121.130 120.570 -0.018 0.000 2.418 218 I HA 0.390 4.560 4.170 -0.000 0.000 0.287 218 I C -0.289 175.798 176.117 -0.050 0.000 1.008 218 I CA -0.476 60.788 61.300 -0.061 0.000 1.104 218 I CB 2.041 40.053 38.000 0.021 0.000 1.264 218 I HN -0.157 nan 8.210 nan 0.000 0.438 219 T N 3.306 117.815 114.554 -0.076 0.000 2.982 219 T HA 0.551 4.901 4.350 -0.000 0.000 0.321 219 T C 0.406 175.098 174.700 -0.013 0.000 1.229 219 T CA 0.388 62.469 62.100 -0.031 0.000 1.044 219 T CB 1.517 70.366 68.868 -0.032 0.000 1.184 219 T HN 1.001 nan 8.240 nan 0.000 0.477 220 G N 2.682 111.500 108.800 0.030 0.000 2.179 220 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.260 220 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.260 220 G C -0.009 174.947 174.900 0.093 0.000 0.977 220 G CA 0.717 45.864 45.100 0.078 0.000 0.641 220 G HN 0.903 nan 8.290 nan 0.000 0.533 221 E N 0.740 120.976 120.200 0.059 0.000 2.313 221 E HA 0.665 5.015 4.350 -0.000 0.000 0.272 221 E C -0.068 176.586 176.600 0.089 0.000 1.038 221 E CA -0.019 56.418 56.400 0.063 0.000 0.863 221 E CB 0.795 30.517 29.700 0.036 0.000 1.060 221 E HN 0.061 nan 8.360 nan 0.000 0.402 222 T N 4.533 119.150 114.554 0.105 0.000 2.770 222 T HA 0.470 4.820 4.350 -0.000 0.000 0.283 222 T C -0.314 174.448 174.700 0.102 0.000 0.988 222 T CA -0.478 61.704 62.100 0.136 0.000 0.957 222 T CB 0.209 69.222 68.868 0.243 0.000 0.930 222 T HN 0.365 nan 8.240 nan 0.000 0.443 223 I N 4.025 124.654 120.570 0.100 0.000 2.354 223 I HA 0.428 4.598 4.170 -0.000 0.000 0.292 223 I C -0.101 176.067 176.117 0.085 0.000 0.989 223 I CA -0.866 60.477 61.300 0.072 0.000 1.188 223 I CB 1.563 39.604 38.000 0.067 0.000 1.342 223 I HN 0.461 nan 8.210 nan 0.000 0.457 224 I N 6.860 127.467 120.570 0.060 0.000 2.352 224 I HA 0.171 4.340 4.170 -0.000 0.000 0.290 224 I C -0.288 175.860 176.117 0.052 0.000 1.036 224 I CA -0.332 61.015 61.300 0.078 0.000 1.336 224 I CB 1.185 39.214 38.000 0.047 0.000 1.407 224 I HN 0.247 nan 8.210 nan 0.000 0.497 225 V N 6.070 126.023 119.914 0.064 0.000 2.315 225 V HA 0.209 4.329 4.120 -0.000 0.000 0.265 225 V C -0.290 175.834 176.094 0.050 0.000 1.019 225 V CA -0.352 61.972 62.300 0.041 0.000 0.824 225 V CB 0.610 32.454 31.823 0.035 0.000 1.072 225 V HN 0.871 nan 8.190 nan 0.000 0.448 226 D N 1.770 122.198 120.400 0.047 0.000 2.636 226 D HA 0.179 4.819 4.640 -0.000 0.000 0.270 226 D C 1.200 177.528 176.300 0.046 0.000 1.430 226 D CA 0.274 54.311 54.000 0.063 0.000 0.796 226 D CB 0.565 41.417 40.800 0.086 0.000 1.117 226 D HN 0.628 nan 8.370 nan 0.000 0.480 227 G N 0.326 109.138 108.800 0.019 0.000 2.187 227 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.261 227 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.261 227 G C 1.258 176.170 174.900 0.019 0.000 1.000 227 G CA 0.735 45.840 45.100 0.009 0.000 0.718 227 G HN 1.491 nan 8.290 nan 0.000 0.519 228 G N -1.874 106.937 108.800 0.018 0.000 2.159 228 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.256 228 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.256 228 G C 1.072 175.984 174.900 0.021 0.000 0.977 228 G CA 1.372 46.479 45.100 0.012 0.000 0.652 228 G HN 1.313 nan 8.290 nan 0.000 0.531 229 M N 2.079 121.704 119.600 0.043 0.000 2.108 229 M HA -0.023 4.457 4.480 -0.000 0.000 0.261 229 M C 2.702 179.005 176.300 0.005 0.000 1.066 229 M CA 2.926 58.254 55.300 0.047 0.000 1.107 229 M CB -0.406 32.243 32.600 0.081 0.000 1.356 229 M HN 0.824 nan 8.290 nan 0.000 0.406 230 S N -1.303 114.404 115.700 0.012 0.000 2.453 230 S HA -0.034 4.436 4.470 -0.000 0.000 0.231 230 S C 1.736 176.318 174.600 -0.030 0.000 1.005 230 S CA 0.547 58.746 58.200 -0.003 0.000 0.949 230 S CB -0.415 62.805 63.200 0.033 0.000 0.774 230 S HN 0.368 nan 8.310 nan 0.000 0.510 231 K N 0.931 121.313 120.400 -0.030 0.000 2.459 231 K HA 0.224 4.544 4.320 -0.000 0.000 0.193 231 K C 0.629 177.199 176.600 -0.050 0.000 1.030 231 K CA 0.125 56.386 56.287 -0.042 0.000 1.026 231 K CB -0.210 32.267 32.500 -0.038 0.000 0.809 231 K HN 0.307 nan 8.250 nan 0.000 0.504 232 R N 1.790 122.257 120.500 -0.055 0.000 2.248 232 R HA 0.145 4.485 4.340 -0.000 0.000 0.328 232 R C -0.216 176.017 176.300 -0.112 0.000 1.067 232 R CA 0.012 56.070 56.100 -0.069 0.000 0.924 232 R CB -0.070 30.206 30.300 -0.040 0.000 1.013 232 R HN 0.016 nan 8.270 nan 0.000 0.454 233 M N 6.109 125.662 119.600 -0.078 0.000 2.188 233 M HA 0.283 4.763 4.480 -0.000 0.000 0.354 233 M C -1.088 175.171 176.300 -0.068 0.000 1.342 233 M CA 0.322 55.592 55.300 -0.050 0.000 1.117 233 M CB 0.384 33.009 32.600 0.042 0.000 1.670 233 M HN 0.607 nan 8.290 nan 0.000 0.466 234 I N 5.810 126.267 120.570 -0.188 0.000 2.447 234 I HA 0.344 4.514 4.170 -0.000 0.000 0.287 234 I C -1.582 174.375 176.117 -0.266 0.000 1.023 234 I CA -0.594 60.552 61.300 -0.257 0.000 1.083 234 I CB 1.522 39.142 38.000 -0.634 0.000 1.245 234 I HN 0.641 nan 8.210 nan 0.000 0.434 235 Y N 3.406 123.699 120.300 -0.012 0.000 2.462 235 Y HA 0.330 4.880 4.550 -0.000 0.000 0.346 235 Y C 0.268 176.199 175.900 0.053 0.000 0.976 235 Y CA -0.811 57.303 58.100 0.024 0.000 1.044 235 Y CB 1.501 39.977 38.460 0.028 0.000 1.230 235 Y HN 0.517 nan 8.280 nan 0.000 0.455 236 H N 1.559 120.708 119.070 0.131 0.000 3.034 236 H HA 0.310 4.866 4.556 -0.000 0.000 0.324 236 H C 1.137 176.480 175.328 0.025 0.000 1.015 236 H CA 1.418 57.525 56.048 0.098 0.000 1.429 236 H CB 0.343 30.191 29.762 0.144 0.000 1.429 236 H HN 0.861 nan 8.280 nan 0.000 0.585 237 G N 3.860 112.149 108.800 -0.851 0.000 2.199 237 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.254 237 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.254 237 G C -0.304 174.310 174.900 -0.476 0.000 0.982 237 G CA 0.255 44.892 45.100 -0.772 0.000 0.632 237 G HN 0.724 nan 8.290 nan 0.000 0.529 238 D N -0.829 119.397 120.400 -0.289 0.000 2.248 238 D HA 0.455 5.095 4.640 -0.000 0.000 0.246 238 D C 0.494 176.827 176.300 0.055 0.000 1.027 238 D CA -0.448 53.490 54.000 -0.103 0.000 0.853 238 D CB 0.474 41.333 40.800 0.098 0.000 1.243 238 D HN 0.301 nan 8.370 nan 0.000 0.462 239 W N 2.002 123.285 121.300 -0.028 0.000 6.840 239 W HA -0.320 4.340 4.660 -0.000 0.000 0.413 239 W C 0.550 177.094 176.519 0.042 0.000 1.605 239 W CA 0.592 57.961 57.345 0.040 0.000 1.122 239 W CB -2.067 27.452 29.460 0.099 0.000 2.811 239 W HN 0.711 nan 8.180 nan 0.000 1.578 240 N N -5.135 113.593 118.700 0.046 0.000 2.984 240 N HA -0.237 4.503 4.740 -0.000 0.000 0.227 240 N C -0.314 175.102 175.510 -0.157 0.000 0.903 240 N CA 1.297 54.356 53.050 0.014 0.000 0.995 240 N CB -1.238 37.258 38.487 0.015 0.000 1.065 240 N HN 0.444 nan 8.380 nan 0.000 0.585 241 W N 0.421 121.570 121.300 -0.251 0.000 2.551 241 W HA 0.685 5.345 4.660 -0.000 0.000 0.330 241 W C -0.437 175.765 176.519 -0.529 0.000 1.063 241 W CA -0.364 56.883 57.345 -0.162 0.000 1.222 241 W CB 0.654 30.098 29.460 -0.027 0.000 1.349 241 W HN -0.139 nan 8.180 nan 0.000 0.536 242 F N 2.589 122.793 119.950 0.423 0.000 2.574 242 F HA 0.235 4.762 4.527 -0.000 0.000 0.313 242 F C -0.823 175.278 175.800 0.502 0.000 1.130 242 F CA -1.318 56.944 58.000 0.437 0.000 0.936 242 F CB 1.109 40.256 39.000 0.245 0.000 1.219 242 F HN 0.158 nan 8.300 nan 0.000 0.445 243 Y N 3.846 124.532 120.300 0.642 0.000 2.313 243 Y HA 0.426 4.976 4.550 -0.000 0.000 0.332 243 Y C -0.350 175.620 175.900 0.115 0.000 1.071 243 Y CA -0.602 57.630 58.100 0.220 0.000 1.169 243 Y CB 0.932 39.396 38.460 0.006 0.000 1.192 243 Y HN 0.530 nan 8.280 nan 0.000 0.487 244 K N 7.959 128.165 120.400 -0.324 0.000 2.425 244 K HA 0.427 4.747 4.320 -0.000 0.000 0.259 244 K C -1.281 175.118 176.600 -0.336 0.000 0.978 244 K CA -0.494 55.676 56.287 -0.195 0.000 0.883 244 K CB 0.559 33.006 32.500 -0.088 0.000 1.110 244 K HN 0.758 nan 8.250 nan 0.000 0.436 245 I N 4.480 124.969 120.570 -0.134 0.000 2.496 245 I HA 0.010 4.180 4.170 -0.000 0.000 0.285 245 I C 0.311 176.397 176.117 -0.053 0.000 1.080 245 I CA -0.333 60.932 61.300 -0.059 0.000 1.404 245 I CB 0.646 38.677 38.000 0.053 0.000 1.403 245 I HN 0.689 nan 8.210 nan 0.000 0.539 246 D N 0.000 120.370 120.400 -0.050 0.000 6.856 246 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 246 D CA 0.000 53.979 54.000 -0.035 0.000 0.868 246 D CB 0.000 40.775 40.800 -0.042 0.000 0.688 246 D HN 0.000 nan 8.370 nan 0.000 0.683