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 1td9_1_F DATA FIRST_RESID 1 DATA SEQUENCE MADLFSTVQE KVAGKDVKIV FPEGLDERIL EAVSKLAGNK VLNPIVIGNE DATA SEQUENCE NEIQAKAKEL NLTLGGVKIY DPHTYEGMED LVQAFVERRK GKATEEQARK DATA SEQUENCE ALLDENYFGT MLVYKGLADG LVSGAAHSTA DTVRPALQII KTKEGVKKTS DATA SEQUENCE GVFIMARGEE QYVFADCAIN IAPDSQDLAE IAIESANTAK MFDIEPRVAM DATA SEQUENCE LSFSTKGSAK SDETEKVADA VKIAKEKAPE LTLDGEFQFD AAFVPSVAEK DATA SEQUENCE KAPDSEIKGD ANVFVFPSLE AGNIGYKIAQ RLGNFEAVGP ILQGLNMPVN DATA SEQUENCE DLSRGCNAED VYNLALITAA QAL 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 0.000 176.246 176.300 -0.091 0.000 1.140 1 M CA 0.000 55.231 55.300 -0.114 0.000 0.988 1 M CB 0.000 32.541 32.600 -0.098 0.000 1.302 2 A N 1.233 124.070 122.820 0.028 0.000 2.004 2 A HA -0.355 3.966 4.320 0.000 0.000 0.229 2 A C 1.273 178.934 177.584 0.128 0.000 1.455 2 A CA 3.288 55.414 52.037 0.148 0.000 0.709 2 A CB -1.905 17.162 19.000 0.111 0.000 0.835 2 A HN 0.871 nan 8.150 nan 0.000 0.514 3 D N -1.114 119.317 120.400 0.051 0.000 2.347 3 D HA 0.051 4.691 4.640 0.000 0.000 0.215 3 D C 1.398 177.725 176.300 0.044 0.000 0.976 3 D CA 0.723 54.754 54.000 0.052 0.000 0.884 3 D CB -0.408 40.407 40.800 0.025 0.000 0.915 3 D HN 0.401 nan 8.370 nan 0.000 0.526 4 L N -0.847 120.369 121.223 -0.011 0.000 2.179 4 L HA 0.183 4.523 4.340 0.000 0.000 0.208 4 L C 1.689 178.573 176.870 0.022 0.000 1.096 4 L CA 1.321 56.142 54.840 -0.032 0.000 0.779 4 L CB -0.526 41.441 42.059 -0.153 0.000 0.922 4 L HN -0.006 nan 8.230 nan 0.000 0.443 5 F N -1.248 118.765 119.950 0.104 0.000 2.293 5 F HA -0.094 4.433 4.527 0.000 0.000 0.297 5 F C 2.329 178.166 175.800 0.062 0.000 1.089 5 F CA 0.724 58.779 58.000 0.093 0.000 1.377 5 F CB -0.062 39.001 39.000 0.105 0.000 1.051 5 F HN -0.009 nan 8.300 nan 0.000 0.511 6 S N -0.704 115.141 115.700 0.241 0.000 2.447 6 S HA -0.128 4.342 4.470 0.000 0.000 0.233 6 S C 1.858 176.517 174.600 0.097 0.000 1.006 6 S CA 1.481 59.768 58.200 0.146 0.000 0.957 6 S CB -0.423 62.840 63.200 0.104 0.000 0.773 6 S HN 0.333 nan 8.310 nan 0.000 0.507 7 T N 1.683 116.290 114.554 0.088 0.000 2.896 7 T HA 0.039 4.389 4.350 0.000 0.000 0.263 7 T C 1.942 176.652 174.700 0.017 0.000 1.050 7 T CA 0.751 62.878 62.100 0.045 0.000 1.140 7 T CB -0.223 68.668 68.868 0.040 0.000 0.877 7 T HN 0.214 nan 8.240 nan 0.000 0.457 8 V N 1.495 121.426 119.914 0.028 0.000 2.323 8 V HA -0.132 3.988 4.120 0.000 0.000 0.244 8 V C 2.628 178.725 176.094 0.004 0.000 1.041 8 V CA 1.532 63.815 62.300 -0.029 0.000 1.025 8 V CB -0.642 31.172 31.823 -0.015 0.000 0.656 8 V HN 0.425 nan 8.190 nan 0.000 0.451 9 Q N -0.074 119.762 119.800 0.061 0.000 2.297 9 Q HA -0.288 4.053 4.340 0.000 0.000 0.208 9 Q C 2.130 178.147 176.000 0.028 0.000 0.981 9 Q CA 1.897 57.729 55.803 0.049 0.000 0.876 9 Q CB 0.006 28.804 28.738 0.101 0.000 0.921 9 Q HN 0.737 nan 8.270 nan 0.000 0.446 10 E N 0.928 121.144 120.200 0.027 0.000 2.031 10 E HA -0.203 4.147 4.350 0.000 0.000 0.193 10 E C 1.525 178.124 176.600 -0.000 0.000 0.994 10 E CA 1.960 58.370 56.400 0.016 0.000 0.800 10 E CB -0.030 29.680 29.700 0.017 0.000 0.752 10 E HN 0.309 nan 8.360 nan 0.000 0.447 11 K N 0.068 120.460 120.400 -0.013 0.000 2.032 11 K HA -0.113 4.208 4.320 0.000 0.000 0.209 11 K C 2.278 178.861 176.600 -0.027 0.000 1.048 11 K CA 1.623 57.895 56.287 -0.026 0.000 0.927 11 K CB -0.398 32.074 32.500 -0.046 0.000 0.712 11 K HN 0.042 nan 8.250 nan 0.000 0.441 12 V N 2.045 121.940 119.914 -0.032 0.000 2.221 12 V HA -0.148 3.972 4.120 0.000 0.000 0.240 12 V C 1.178 177.255 176.094 -0.027 0.000 1.041 12 V CA 1.117 63.395 62.300 -0.037 0.000 0.991 12 V CB -0.842 30.950 31.823 -0.051 0.000 0.634 12 V HN 0.438 nan 8.190 nan 0.000 0.450 13 A N 0.265 123.074 122.820 -0.019 0.000 2.610 13 A HA 0.261 4.581 4.320 0.000 0.000 0.250 13 A C 1.613 179.192 177.584 -0.009 0.000 0.978 13 A CA 1.067 53.098 52.037 -0.011 0.000 0.827 13 A CB -1.110 17.893 19.000 0.005 0.000 0.867 13 A HN 1.843 nan 8.150 nan 0.000 0.495 14 G N 1.948 110.742 108.800 -0.011 0.000 2.176 14 G HA2 -0.253 3.707 3.960 0.000 0.000 0.253 14 G HA3 -0.253 3.707 3.960 0.000 0.000 0.253 14 G C 0.670 175.563 174.900 -0.011 0.000 0.979 14 G CA 0.844 45.939 45.100 -0.009 0.000 0.641 14 G HN 0.847 nan 8.290 nan 0.000 0.530 15 K N 1.040 121.430 120.400 -0.016 0.000 2.404 15 K HA 0.289 4.609 4.320 0.000 0.000 0.194 15 K C 0.991 177.580 176.600 -0.018 0.000 1.023 15 K CA 0.362 56.639 56.287 -0.017 0.000 1.094 15 K CB 0.154 32.642 32.500 -0.021 0.000 0.841 15 K HN 0.390 nan 8.250 nan 0.000 0.523 16 D N 0.040 120.429 120.400 -0.018 0.000 2.772 16 D HA -0.155 4.485 4.640 0.000 0.000 0.233 16 D C -0.727 175.560 176.300 -0.022 0.000 1.143 16 D CA 0.516 54.505 54.000 -0.018 0.000 0.700 16 D CB -1.674 39.118 40.800 -0.012 0.000 1.076 16 D HN -0.034 nan 8.370 nan 0.000 0.430 17 V N 0.302 120.199 119.914 -0.028 0.000 2.572 17 V HA 0.052 4.172 4.120 0.000 0.000 0.291 17 V C 0.936 177.009 176.094 -0.034 0.000 1.039 17 V CA 0.275 62.554 62.300 -0.035 0.000 1.055 17 V CB 1.055 32.851 31.823 -0.044 0.000 0.969 17 V HN 0.011 nan 8.190 nan 0.000 0.482 18 K N 4.983 125.361 120.400 -0.037 0.000 2.213 18 K HA 0.706 5.026 4.320 0.000 0.000 0.270 18 K C -1.098 175.467 176.600 -0.059 0.000 1.002 18 K CA -0.318 55.947 56.287 -0.037 0.000 0.868 18 K CB 1.504 33.981 32.500 -0.038 0.000 1.093 18 K HN 0.435 nan 8.250 nan 0.000 0.454 19 I N 2.454 122.999 120.570 -0.041 0.000 2.498 19 I HA 0.206 4.377 4.170 0.000 0.000 0.290 19 I C -0.900 175.124 176.117 -0.155 0.000 1.032 19 I CA -0.797 60.412 61.300 -0.151 0.000 1.073 19 I CB 2.164 40.029 38.000 -0.226 0.000 1.251 19 I HN 0.287 nan 8.210 nan 0.000 0.426 20 V N 5.840 125.587 119.914 -0.277 0.000 2.509 20 V HA 0.393 4.513 4.120 0.000 0.000 0.284 20 V C -0.724 175.162 176.094 -0.345 0.000 1.047 20 V CA -0.469 61.724 62.300 -0.178 0.000 0.952 20 V CB 0.860 32.583 31.823 -0.167 0.000 0.988 20 V HN 0.395 nan 8.190 nan 0.000 0.469 21 F N 4.453 124.361 119.950 -0.071 0.000 2.443 21 F HA 0.423 4.950 4.527 0.000 0.000 0.369 21 F C -1.811 173.984 175.800 -0.008 0.000 1.090 21 F CA -2.254 55.722 58.000 -0.039 0.000 1.129 21 F CB 1.444 40.422 39.000 -0.037 0.000 1.367 21 F HN 0.355 nan 8.300 nan 0.000 0.465 22 P HA -0.170 nan 4.420 nan 0.000 0.218 22 P C 0.060 177.457 177.300 0.162 0.000 1.146 22 P CA 1.338 64.504 63.100 0.110 0.000 0.813 22 P CB 0.183 31.900 31.700 0.029 0.000 0.778 23 E N -0.652 119.659 120.200 0.184 0.000 2.392 23 E HA 0.184 4.534 4.350 0.000 0.000 0.307 23 E C 1.632 178.307 176.600 0.124 0.000 1.505 23 E CA -0.200 56.304 56.400 0.174 0.000 1.716 23 E CB -0.871 28.933 29.700 0.173 0.000 1.450 23 E HN 0.132 nan 8.360 nan 0.000 0.484 24 G N 0.570 109.440 108.800 0.116 0.000 2.499 24 G HA2 -0.231 3.729 3.960 0.000 0.000 0.221 24 G HA3 -0.231 3.729 3.960 0.000 0.000 0.221 24 G C 1.116 176.045 174.900 0.048 0.000 1.109 24 G CA 0.417 45.563 45.100 0.076 0.000 0.749 24 G HN 0.309 nan 8.290 nan 0.000 0.568 25 L N 0.037 121.291 121.223 0.052 0.000 2.592 25 L HA 0.339 4.679 4.340 0.000 0.000 0.227 25 L C 0.310 177.193 176.870 0.022 0.000 1.127 25 L CA -0.390 54.470 54.840 0.033 0.000 0.884 25 L CB 0.122 42.202 42.059 0.035 0.000 1.065 25 L HN 0.060 nan 8.230 nan 0.000 0.457 26 D N -0.530 119.886 120.400 0.028 0.000 2.317 26 D HA 0.024 4.664 4.640 0.000 0.000 0.252 26 D C 1.413 177.717 176.300 0.007 0.000 1.174 26 D CA 0.061 54.073 54.000 0.020 0.000 0.866 26 D CB 0.948 41.769 40.800 0.035 0.000 1.127 26 D HN 0.301 nan 8.370 nan 0.000 0.467 27 E N 3.075 123.276 120.200 0.001 0.000 2.265 27 E HA -0.233 4.117 4.350 0.000 0.000 0.196 27 E C 1.412 178.006 176.600 -0.010 0.000 0.996 27 E CA 0.584 56.980 56.400 -0.008 0.000 0.832 27 E CB 0.090 29.786 29.700 -0.007 0.000 0.756 27 E HN 0.307 nan 8.360 nan 0.000 0.491 28 R N 0.642 121.144 120.500 0.002 0.000 2.073 28 R HA -0.040 4.300 4.340 0.000 0.000 0.234 28 R C 2.226 178.524 176.300 -0.003 0.000 1.134 28 R CA 1.169 57.273 56.100 0.008 0.000 0.952 28 R CB -0.473 29.843 30.300 0.025 0.000 0.850 28 R HN 0.195 nan 8.270 nan 0.000 0.433 29 I N 0.061 120.630 120.570 -0.002 0.000 2.252 29 I HA -0.207 3.963 4.170 0.000 0.000 0.245 29 I C 1.953 177.977 176.117 -0.156 0.000 1.102 29 I CA 1.185 62.452 61.300 -0.055 0.000 1.385 29 I CB -0.252 37.758 38.000 0.016 0.000 1.064 29 I HN 0.083 nan 8.210 nan 0.000 0.414 30 L N -0.207 120.959 121.223 -0.095 0.000 2.012 30 L HA -0.255 4.085 4.340 0.000 0.000 0.210 30 L C 2.499 179.309 176.870 -0.100 0.000 1.073 30 L CA 1.630 56.408 54.840 -0.104 0.000 0.748 30 L CB -0.759 41.266 42.059 -0.056 0.000 0.891 30 L HN 0.297 nan 8.230 nan 0.000 0.431 31 E N 0.012 120.173 120.200 -0.064 0.000 2.085 31 E HA -0.242 4.108 4.350 0.000 0.000 0.194 31 E C 2.259 178.833 176.600 -0.043 0.000 0.994 31 E CA 1.290 57.663 56.400 -0.046 0.000 0.801 31 E CB -0.147 29.536 29.700 -0.028 0.000 0.743 31 E HN 0.510 nan 8.360 nan 0.000 0.453 32 A N 0.626 123.415 122.820 -0.053 0.000 1.898 32 A HA -0.108 4.212 4.320 0.000 0.000 0.216 32 A C 2.441 179.948 177.584 -0.128 0.000 1.181 32 A CA 0.917 52.946 52.037 -0.012 0.000 0.620 32 A CB -0.522 18.474 19.000 -0.007 0.000 0.819 32 A HN 0.130 nan 8.150 nan 0.000 0.442 33 V N -0.473 119.259 119.914 -0.304 0.000 2.307 33 V HA -0.201 3.919 4.120 0.000 0.000 0.245 33 V C 2.869 178.846 176.094 -0.195 0.000 1.045 33 V CA 2.345 64.404 62.300 -0.402 0.000 1.024 33 V CB -0.421 31.087 31.823 -0.526 0.000 0.651 33 V HN 0.689 nan 8.190 nan 0.000 0.449 34 S N -0.590 115.030 115.700 -0.132 0.000 2.365 34 S HA -0.322 4.148 4.470 0.000 0.000 0.225 34 S C 2.158 176.734 174.600 -0.040 0.000 1.039 34 S CA 2.461 60.615 58.200 -0.075 0.000 1.033 34 S CB -0.330 62.837 63.200 -0.056 0.000 0.887 34 S HN 0.602 nan 8.310 nan 0.000 0.447 35 K N 0.120 120.515 120.400 -0.010 0.000 2.062 35 K HA 0.060 4.380 4.320 0.000 0.000 0.205 35 K C 2.261 178.916 176.600 0.092 0.000 1.051 35 K CA 1.108 57.422 56.287 0.046 0.000 0.941 35 K CB -0.274 32.269 32.500 0.070 0.000 0.719 35 K HN 0.408 nan 8.250 nan 0.000 0.440 36 L N 0.630 121.891 121.223 0.063 0.000 2.042 36 L HA -0.203 4.137 4.340 0.000 0.000 0.210 36 L C 2.593 179.448 176.870 -0.024 0.000 1.076 36 L CA 1.426 56.258 54.840 -0.013 0.000 0.749 36 L CB -0.473 41.485 42.059 -0.168 0.000 0.893 36 L HN 0.306 nan 8.230 nan 0.000 0.432 37 A N -0.046 122.747 122.820 -0.045 0.000 1.898 37 A HA -0.102 4.218 4.320 0.000 0.000 0.216 37 A C 2.397 179.972 177.584 -0.015 0.000 1.181 37 A CA 1.553 53.568 52.037 -0.038 0.000 0.620 37 A CB -1.274 17.694 19.000 -0.053 0.000 0.819 37 A HN 0.443 nan 8.150 nan 0.000 0.442 38 G N 0.410 109.206 108.800 -0.006 0.000 2.476 38 G HA2 -0.288 3.672 3.960 0.000 0.000 0.218 38 G HA3 -0.288 3.672 3.960 0.000 0.000 0.218 38 G C 1.143 176.050 174.900 0.011 0.000 1.164 38 G CA 1.155 46.256 45.100 0.001 0.000 0.768 38 G HN 0.577 nan 8.290 nan 0.000 0.560 39 N N 0.631 119.348 118.700 0.029 0.000 2.398 39 N HA 0.044 4.784 4.740 0.000 0.000 0.188 39 N C 0.294 175.818 175.510 0.023 0.000 1.122 39 N CA 0.272 53.343 53.050 0.034 0.000 0.866 39 N CB 0.160 38.688 38.487 0.069 0.000 0.970 39 N HN 0.392 nan 8.380 nan 0.000 0.462 40 K N -0.229 120.176 120.400 0.009 0.000 3.077 40 K HA -0.132 4.188 4.320 0.000 0.000 0.264 40 K C 0.501 177.098 176.600 -0.004 0.000 1.008 40 K CA 0.033 56.319 56.287 -0.002 0.000 0.740 40 K CB -1.892 30.608 32.500 -0.001 0.000 1.273 40 K HN 0.001 nan 8.250 nan 0.000 0.477 41 V N -0.820 119.089 119.914 -0.008 0.000 2.346 41 V HA -0.070 4.050 4.120 0.000 0.000 0.244 41 V C 1.034 177.103 176.094 -0.043 0.000 1.037 41 V CA 1.868 64.154 62.300 -0.022 0.000 1.029 41 V CB -0.424 31.374 31.823 -0.042 0.000 0.663 41 V HN 0.461 nan 8.190 nan 0.000 0.454 42 L N -3.175 118.017 121.223 -0.052 0.000 2.502 42 L HA 0.666 5.006 4.340 0.000 0.000 0.253 42 L C -1.089 175.762 176.870 -0.031 0.000 1.070 42 L CA -0.878 53.936 54.840 -0.043 0.000 0.871 42 L CB 1.164 43.191 42.059 -0.053 0.000 1.487 42 L HN -0.241 nan 8.230 nan 0.000 0.408 43 N N 1.556 120.244 118.700 -0.020 0.000 2.589 43 N HA 0.399 5.139 4.740 0.000 0.000 0.232 43 N C -2.638 172.872 175.510 -0.001 0.000 1.015 43 N CA -1.196 51.842 53.050 -0.020 0.000 0.931 43 N CB 0.986 39.460 38.487 -0.022 0.000 1.150 43 N HN 0.555 nan 8.380 nan 0.000 0.512 44 P HA 0.266 nan 4.420 nan 0.000 0.280 44 P C -0.472 176.826 177.300 -0.003 0.000 1.244 44 P CA -0.271 62.865 63.100 0.061 0.000 0.784 44 P CB 1.413 33.053 31.700 -0.100 0.000 0.913 45 I N 3.532 124.136 120.570 0.057 0.000 2.406 45 I HA 0.331 4.501 4.170 0.000 0.000 0.290 45 I C 0.198 176.329 176.117 0.024 0.000 0.999 45 I CA -0.970 60.268 61.300 -0.103 0.000 1.124 45 I CB 1.886 39.746 38.000 -0.233 0.000 1.289 45 I HN 0.093 nan 8.210 nan 0.000 0.441 46 V N 7.270 127.162 119.914 -0.036 0.000 2.555 46 V HA 0.511 4.631 4.120 0.000 0.000 0.302 46 V C 0.068 176.206 176.094 0.073 0.000 1.038 46 V CA -0.581 61.748 62.300 0.047 0.000 0.887 46 V CB 2.751 34.571 31.823 -0.006 0.000 0.991 46 V HN 0.450 nan 8.190 nan 0.000 0.434 47 I N 4.387 125.038 120.570 0.135 0.000 2.392 47 I HA 0.845 5.015 4.170 0.000 0.000 0.295 47 I C 0.663 176.880 176.117 0.167 0.000 0.985 47 I CA 0.159 61.581 61.300 0.204 0.000 1.221 47 I CB 1.582 39.740 38.000 0.264 0.000 1.366 47 I HN 0.836 nan 8.210 nan 0.000 0.467 48 G N 4.440 113.341 108.800 0.169 0.000 2.362 48 G HA2 -0.085 3.875 3.960 0.000 0.000 0.288 48 G HA3 -0.085 3.875 3.960 0.000 0.000 0.288 48 G C -1.566 173.406 174.900 0.119 0.000 1.305 48 G CA -1.021 44.155 45.100 0.126 0.000 0.910 48 G HN 0.636 nan 8.290 nan 0.000 0.518 49 N N -0.110 118.649 118.700 0.098 0.000 2.452 49 N HA 0.283 5.023 4.740 0.000 0.000 0.266 49 N C 1.238 176.791 175.510 0.072 0.000 1.175 49 N CA 0.724 53.825 53.050 0.085 0.000 0.945 49 N CB 1.320 39.843 38.487 0.061 0.000 1.063 49 N HN 0.715 nan 8.380 nan 0.000 0.472 50 E N 3.121 123.368 120.200 0.078 0.000 2.070 50 E HA -0.317 4.033 4.350 0.000 0.000 0.197 50 E C 0.820 177.446 176.600 0.044 0.000 1.004 50 E CA 1.577 58.017 56.400 0.066 0.000 0.805 50 E CB 0.046 29.791 29.700 0.074 0.000 0.744 50 E HN 0.658 nan 8.360 nan 0.000 0.451 51 N N 0.508 119.230 118.700 0.037 0.000 2.084 51 N HA -0.175 4.566 4.740 0.000 0.000 0.190 51 N C 1.627 177.150 175.510 0.022 0.000 1.030 51 N CA 1.282 54.347 53.050 0.026 0.000 0.849 51 N CB -0.296 38.203 38.487 0.020 0.000 1.012 51 N HN 0.288 nan 8.380 nan 0.000 0.423 52 E N 0.262 120.477 120.200 0.025 0.000 2.058 52 E HA -0.103 4.247 4.350 0.000 0.000 0.194 52 E C 1.927 178.540 176.600 0.021 0.000 0.997 52 E CA 0.858 57.271 56.400 0.022 0.000 0.801 52 E CB -0.072 29.644 29.700 0.027 0.000 0.746 52 E HN 0.296 nan 8.360 nan 0.000 0.450 53 I N 0.409 120.995 120.570 0.028 0.000 2.252 53 I HA -0.272 3.898 4.170 0.000 0.000 0.245 53 I C 2.584 178.708 176.117 0.012 0.000 1.102 53 I CA 0.946 62.258 61.300 0.021 0.000 1.385 53 I CB -0.123 37.894 38.000 0.028 0.000 1.064 53 I HN 0.144 nan 8.210 nan 0.000 0.414 54 Q N 0.734 120.542 119.800 0.015 0.000 2.061 54 Q HA -0.213 4.127 4.340 0.000 0.000 0.204 54 Q C 2.241 178.244 176.000 0.005 0.000 0.984 54 Q CA 2.437 58.245 55.803 0.009 0.000 0.846 54 Q CB -0.327 28.419 28.738 0.014 0.000 0.902 54 Q HN 0.557 nan 8.270 nan 0.000 0.421 55 A N -0.165 122.659 122.820 0.007 0.000 1.930 55 A HA -0.170 4.150 4.320 0.000 0.000 0.217 55 A C 1.974 179.559 177.584 0.002 0.000 1.175 55 A CA 1.740 53.780 52.037 0.004 0.000 0.627 55 A CB -0.459 18.545 19.000 0.006 0.000 0.815 55 A HN 0.220 nan 8.150 nan 0.000 0.443 56 K N 0.441 120.843 120.400 0.003 0.000 2.026 56 K HA 0.019 4.339 4.320 0.000 0.000 0.208 56 K C 1.991 178.589 176.600 -0.004 0.000 1.048 56 K CA 1.688 57.976 56.287 0.001 0.000 0.929 56 K CB -0.688 31.814 32.500 0.003 0.000 0.713 56 K HN 0.305 nan 8.250 nan 0.000 0.439 57 A N 1.030 123.845 122.820 -0.007 0.000 1.978 57 A HA -0.209 4.111 4.320 0.000 0.000 0.220 57 A C 2.138 179.716 177.584 -0.011 0.000 1.170 57 A CA 1.954 53.983 52.037 -0.013 0.000 0.636 57 A CB -0.566 18.423 19.000 -0.017 0.000 0.810 57 A HN 0.414 nan 8.150 nan 0.000 0.448 58 K N 0.378 120.773 120.400 -0.007 0.000 2.097 58 K HA -0.188 4.132 4.320 0.000 0.000 0.205 58 K C 1.884 178.481 176.600 -0.006 0.000 1.050 58 K CA 1.611 57.894 56.287 -0.006 0.000 0.938 58 K CB -0.180 32.319 32.500 -0.003 0.000 0.718 58 K HN 0.771 nan 8.250 nan 0.000 0.442 59 E N 0.352 120.549 120.200 -0.005 0.000 2.418 59 E HA -0.115 4.235 4.350 0.000 0.000 0.197 59 E C 1.311 177.907 176.600 -0.007 0.000 1.026 59 E CA 0.524 56.921 56.400 -0.005 0.000 0.862 59 E CB -0.038 29.660 29.700 -0.003 0.000 0.799 59 E HN 0.320 nan 8.360 nan 0.000 0.518 60 L N 0.565 121.782 121.223 -0.009 0.000 2.667 60 L HA 0.204 4.544 4.340 0.000 0.000 0.232 60 L C -0.079 176.783 176.870 -0.013 0.000 1.138 60 L CA -0.420 54.414 54.840 -0.011 0.000 0.921 60 L CB -0.287 41.764 42.059 -0.014 0.000 1.180 60 L HN 0.039 nan 8.230 nan 0.000 0.487 61 N N 1.075 119.768 118.700 -0.011 0.000 2.735 61 N HA -0.163 4.577 4.740 0.000 0.000 0.248 61 N C -0.592 174.909 175.510 -0.014 0.000 1.083 61 N CA 0.910 53.953 53.050 -0.011 0.000 0.703 61 N CB -1.304 37.176 38.487 -0.011 0.000 1.005 61 N HN 0.307 nan 8.380 nan 0.000 0.550 62 L N -1.066 120.147 121.223 -0.016 0.000 2.286 62 L HA 0.647 4.987 4.340 0.000 0.000 0.265 62 L C 0.785 177.644 176.870 -0.018 0.000 1.012 62 L CA -0.582 54.246 54.840 -0.020 0.000 0.818 62 L CB 2.034 44.077 42.059 -0.026 0.000 1.337 62 L HN -0.109 nan 8.230 nan 0.000 0.438 63 T N 0.794 115.335 114.554 -0.021 0.000 2.900 63 T HA 0.488 4.838 4.350 0.000 0.000 0.295 63 T C -0.129 174.555 174.700 -0.026 0.000 1.044 63 T CA -0.437 61.651 62.100 -0.019 0.000 0.995 63 T CB 1.506 70.365 68.868 -0.015 0.000 1.072 63 T HN 0.335 nan 8.240 nan 0.000 0.473 64 L N 2.898 124.106 121.223 -0.024 0.000 3.064 64 L HA 0.318 4.659 4.340 0.000 0.000 0.233 64 L C 1.955 178.807 176.870 -0.030 0.000 1.333 64 L CA -0.571 54.249 54.840 -0.034 0.000 1.140 64 L CB -0.669 41.371 42.059 -0.031 0.000 1.519 64 L HN 0.943 nan 8.230 nan 0.000 0.493 65 G N 1.150 109.934 108.800 -0.026 0.000 3.569 65 G HA2 -0.347 3.613 3.960 0.000 0.000 0.224 65 G HA3 -0.347 3.613 3.960 0.000 0.000 0.224 65 G C 1.095 175.981 174.900 -0.022 0.000 1.013 65 G CA 0.692 45.779 45.100 -0.020 0.000 0.737 65 G HN 0.560 nan 8.290 nan 0.000 1.230 66 G N -0.658 108.126 108.800 -0.026 0.000 3.452 66 G HA2 0.413 4.373 3.960 0.000 0.000 0.258 66 G HA3 0.413 4.373 3.960 0.000 0.000 0.258 66 G C -0.271 174.604 174.900 -0.041 0.000 1.305 66 G CA -0.014 45.070 45.100 -0.027 0.000 1.514 66 G HN 0.479 nan 8.290 nan 0.000 0.593 67 V N 0.372 120.258 119.914 -0.047 0.000 2.347 67 V HA 0.338 4.458 4.120 0.000 0.000 0.280 67 V C 0.248 176.305 176.094 -0.062 0.000 1.021 67 V CA -1.126 61.134 62.300 -0.066 0.000 0.847 67 V CB 1.493 33.269 31.823 -0.079 0.000 0.990 67 V HN 0.309 nan 8.190 nan 0.000 0.444 68 K N 4.777 125.119 120.400 -0.097 0.000 2.143 68 K HA 0.578 4.898 4.320 0.000 0.000 0.272 68 K C -1.095 175.406 176.600 -0.164 0.000 1.001 68 K CA -0.646 55.567 56.287 -0.124 0.000 0.915 68 K CB 0.948 33.328 32.500 -0.200 0.000 1.047 68 K HN 0.473 nan 8.250 nan 0.000 0.458 69 I N 4.911 125.447 120.570 -0.057 0.000 2.406 69 I HA 0.259 4.429 4.170 0.000 0.000 0.290 69 I C -0.728 175.530 176.117 0.235 0.000 0.999 69 I CA -0.547 60.771 61.300 0.030 0.000 1.124 69 I CB 0.995 39.042 38.000 0.078 0.000 1.289 69 I HN 0.652 nan 8.210 nan 0.000 0.441 70 Y N 3.356 123.755 120.300 0.165 0.000 2.364 70 Y HA 0.329 4.879 4.550 0.000 0.000 0.340 70 Y C -0.012 176.045 175.900 0.262 0.000 0.975 70 Y CA -1.055 57.206 58.100 0.267 0.000 1.089 70 Y CB 2.732 41.364 38.460 0.287 0.000 1.192 70 Y HN 0.436 nan 8.280 nan 0.000 0.454 71 D N 5.255 125.861 120.400 0.342 0.000 2.425 71 D HA 0.269 4.909 4.640 0.000 0.000 0.240 71 D C -2.223 174.003 176.300 -0.123 0.000 1.080 71 D CA -2.589 51.488 54.000 0.130 0.000 0.836 71 D CB 2.315 43.196 40.800 0.136 0.000 1.125 71 D HN 0.187 nan 8.370 nan 0.000 0.525 72 P HA -0.104 nan 4.420 nan 0.000 0.220 72 P C 0.088 177.043 177.300 -0.575 0.000 1.144 72 P CA 1.204 63.666 63.100 -1.064 0.000 0.800 72 P CB 0.081 31.125 31.700 -1.092 0.000 0.772 73 H N -2.969 115.986 119.070 -0.191 0.000 2.567 73 H HA 0.241 4.797 4.556 0.000 0.000 0.294 73 H C 0.756 176.054 175.328 -0.049 0.000 1.050 73 H CA 0.621 56.609 56.048 -0.099 0.000 1.168 73 H CB 0.010 29.733 29.762 -0.067 0.000 1.422 73 H HN -0.002 nan 8.280 nan 0.000 0.562 74 T N -2.028 112.554 114.554 0.047 0.000 3.200 74 T HA -0.033 4.317 4.350 0.000 0.000 0.259 74 T C -0.079 174.654 174.700 0.055 0.000 0.855 74 T CA -0.498 61.638 62.100 0.060 0.000 0.865 74 T CB -0.262 68.657 68.868 0.085 0.000 1.270 74 T HN 0.271 nan 8.240 nan 0.000 0.563 75 Y N 3.517 123.780 120.300 -0.061 0.000 2.895 75 Y HA -0.054 4.496 4.550 0.000 0.000 0.334 75 Y C 1.726 177.601 175.900 -0.041 0.000 1.261 75 Y CA 0.311 58.383 58.100 -0.047 0.000 1.560 75 Y CB 0.644 39.136 38.460 0.054 0.000 1.253 75 Y HN -0.021 nan 8.280 nan 0.000 0.582 76 E N 3.828 123.637 120.200 -0.652 0.000 2.028 76 E HA -0.082 4.268 4.350 0.000 0.000 0.190 76 E C 2.049 178.434 176.600 -0.358 0.000 0.984 76 E CA 1.348 57.489 56.400 -0.431 0.000 0.800 76 E CB -0.591 28.861 29.700 -0.412 0.000 0.758 76 E HN 0.960 nan 8.360 nan 0.000 0.448 77 G N 0.984 109.403 108.800 -0.634 0.000 2.740 77 G HA2 -0.191 3.769 3.960 0.000 0.000 0.208 77 G HA3 -0.191 3.769 3.960 0.000 0.000 0.208 77 G C 1.331 176.359 174.900 0.214 0.000 1.148 77 G CA 0.190 45.233 45.100 -0.096 0.000 0.795 77 G HN 0.105 nan 8.290 nan 0.000 0.526 78 M N 1.048 120.804 119.600 0.260 0.000 2.073 78 M HA -0.145 4.335 4.480 0.000 0.000 0.258 78 M C 2.431 178.816 176.300 0.142 0.000 1.070 78 M CA 1.977 57.427 55.300 0.250 0.000 1.103 78 M CB -0.884 31.796 32.600 0.133 0.000 1.321 78 M HN 0.649 nan 8.290 nan 0.000 0.405 79 E N -0.513 119.737 120.200 0.083 0.000 2.097 79 E HA -0.260 4.090 4.350 0.000 0.000 0.196 79 E C 1.343 177.992 176.600 0.082 0.000 1.000 79 E CA 1.907 58.346 56.400 0.064 0.000 0.804 79 E CB -0.210 29.511 29.700 0.035 0.000 0.740 79 E HN 0.435 nan 8.360 nan 0.000 0.454 80 D N 0.612 121.062 120.400 0.084 0.000 2.144 80 D HA -0.098 4.542 4.640 0.000 0.000 0.200 80 D C 2.188 178.564 176.300 0.126 0.000 0.978 80 D CA 0.776 54.829 54.000 0.089 0.000 0.833 80 D CB -0.146 40.698 40.800 0.073 0.000 0.961 80 D HN 0.288 nan 8.370 nan 0.000 0.470 81 L N 0.178 121.498 121.223 0.161 0.000 2.027 81 L HA -0.122 4.219 4.340 0.000 0.000 0.206 81 L C 2.534 179.521 176.870 0.196 0.000 1.074 81 L CA 0.511 55.462 54.840 0.185 0.000 0.745 81 L CB -0.335 41.847 42.059 0.206 0.000 0.898 81 L HN -0.076 nan 8.230 nan 0.000 0.433 82 V N -0.377 119.633 119.914 0.160 0.000 2.282 82 V HA -0.354 3.766 4.120 0.000 0.000 0.249 82 V C 2.486 178.701 176.094 0.202 0.000 1.057 82 V CA 1.980 64.379 62.300 0.164 0.000 1.032 82 V CB -0.483 31.404 31.823 0.106 0.000 0.645 82 V HN 0.441 nan 8.190 nan 0.000 0.447 83 Q N -0.224 119.665 119.800 0.148 0.000 2.167 83 Q HA -0.048 4.292 4.340 0.000 0.000 0.202 83 Q C 2.133 178.218 176.000 0.142 0.000 0.970 83 Q CA 1.763 57.640 55.803 0.124 0.000 0.855 83 Q CB -0.556 28.234 28.738 0.086 0.000 0.911 83 Q HN 0.646 nan 8.270 nan 0.000 0.438 84 A N -0.757 122.171 122.820 0.179 0.000 1.969 84 A HA -0.118 4.202 4.320 0.000 0.000 0.218 84 A C 1.880 179.617 177.584 0.256 0.000 1.169 84 A CA 1.083 53.244 52.037 0.206 0.000 0.635 84 A CB -0.765 18.373 19.000 0.230 0.000 0.810 84 A HN 0.495 nan 8.150 nan 0.000 0.445 85 F N 1.054 121.070 119.950 0.110 0.000 2.084 85 F HA -0.165 4.362 4.527 0.000 0.000 0.296 85 F C 2.428 178.258 175.800 0.051 0.000 1.111 85 F CA 2.087 60.134 58.000 0.078 0.000 1.224 85 F CB -0.536 38.512 39.000 0.080 0.000 0.991 85 F HN 0.134 nan 8.300 nan 0.000 0.471 86 V N -0.893 119.042 119.914 0.036 0.000 2.469 86 V HA -0.264 3.856 4.120 0.000 0.000 0.251 86 V C 2.020 178.055 176.094 -0.099 0.000 1.064 86 V CA 2.418 64.663 62.300 -0.092 0.000 1.066 86 V CB -0.933 30.903 31.823 0.022 0.000 0.667 86 V HN 0.513 nan 8.190 nan 0.000 0.461 87 E N -0.040 120.148 120.200 -0.019 0.000 2.106 87 E HA -0.202 4.148 4.350 0.000 0.000 0.192 87 E C 2.352 178.932 176.600 -0.033 0.000 0.984 87 E CA 1.233 57.630 56.400 -0.005 0.000 0.806 87 E CB -0.087 29.640 29.700 0.046 0.000 0.750 87 E HN 0.534 nan 8.360 nan 0.000 0.458 88 R N 0.938 121.404 120.500 -0.057 0.000 2.090 88 R HA 0.002 4.342 4.340 0.000 0.000 0.228 88 R C 1.495 177.680 176.300 -0.191 0.000 1.110 88 R CA 1.050 57.093 56.100 -0.096 0.000 0.973 88 R CB 0.040 30.265 30.300 -0.124 0.000 0.869 88 R HN -0.094 nan 8.270 nan 0.000 0.440 89 R N 1.761 122.064 120.500 -0.329 0.000 2.328 89 R HA 0.045 4.385 4.340 0.000 0.000 0.206 89 R C -0.186 176.003 176.300 -0.186 0.000 0.990 89 R CA 0.122 56.020 56.100 -0.337 0.000 1.085 89 R CB -0.469 29.492 30.300 -0.565 0.000 0.998 89 R HN 0.259 nan 8.270 nan 0.000 0.484 90 K N 0.394 120.718 120.400 -0.127 0.000 3.602 90 K HA -0.270 4.050 4.320 0.000 0.000 0.274 90 K C 0.792 177.352 176.600 -0.067 0.000 0.864 90 K CA 0.543 56.785 56.287 -0.076 0.000 0.682 90 K CB -1.667 30.799 32.500 -0.056 0.000 1.576 90 K HN 0.600 nan 8.250 nan 0.000 0.447 91 G N -0.076 108.681 108.800 -0.071 0.000 2.179 91 G HA2 -0.374 3.586 3.960 0.000 0.000 0.260 91 G HA3 -0.374 3.586 3.960 0.000 0.000 0.260 91 G C 0.707 175.574 174.900 -0.054 0.000 0.977 91 G CA 0.707 45.777 45.100 -0.051 0.000 0.641 91 G HN 0.481 nan 8.290 nan 0.000 0.533 92 K N 0.218 120.570 120.400 -0.079 0.000 2.432 92 K HA 0.472 4.792 4.320 0.000 0.000 0.196 92 K C 1.049 177.611 176.600 -0.063 0.000 1.038 92 K CA 0.870 57.117 56.287 -0.067 0.000 0.986 92 K CB 0.336 32.789 32.500 -0.078 0.000 0.782 92 K HN 0.684 nan 8.250 nan 0.000 0.485 93 A N 1.342 124.112 122.820 -0.084 0.000 2.374 93 A HA 0.361 4.681 4.320 0.000 0.000 0.305 93 A C 0.091 177.670 177.584 -0.007 0.000 1.053 93 A CA -0.817 51.197 52.037 -0.040 0.000 0.726 93 A CB 0.881 19.835 19.000 -0.076 0.000 1.229 93 A HN 0.159 nan 8.150 nan 0.000 0.431 94 T N -0.802 113.764 114.554 0.020 0.000 2.753 94 T HA 0.289 4.639 4.350 0.000 0.000 0.309 94 T C 0.934 175.663 174.700 0.049 0.000 1.043 94 T CA 0.573 62.687 62.100 0.024 0.000 0.964 94 T CB 0.600 69.480 68.868 0.020 0.000 1.206 94 T HN 0.666 nan 8.240 nan 0.000 0.528 95 E N 0.120 120.346 120.200 0.043 0.000 2.076 95 E HA -0.131 4.219 4.350 0.000 0.000 0.190 95 E C 2.139 178.771 176.600 0.053 0.000 0.979 95 E CA 0.751 57.185 56.400 0.056 0.000 0.807 95 E CB 0.033 29.758 29.700 0.041 0.000 0.761 95 E HN 0.743 nan 8.360 nan 0.000 0.454 96 E N 0.649 120.870 120.200 0.036 0.000 2.150 96 E HA -0.225 4.125 4.350 0.000 0.000 0.193 96 E C 1.924 178.539 176.600 0.025 0.000 0.985 96 E CA 0.887 57.302 56.400 0.025 0.000 0.814 96 E CB -0.335 29.374 29.700 0.016 0.000 0.752 96 E HN 0.441 nan 8.360 nan 0.000 0.466 97 Q N 0.877 120.702 119.800 0.041 0.000 2.046 97 Q HA -0.019 4.321 4.340 0.000 0.000 0.200 97 Q C 2.380 178.426 176.000 0.077 0.000 0.975 97 Q CA 1.456 57.286 55.803 0.046 0.000 0.836 97 Q CB -0.273 28.500 28.738 0.059 0.000 0.896 97 Q HN 0.353 nan 8.270 nan 0.000 0.428 98 A N 1.565 124.485 122.820 0.167 0.000 1.865 98 A HA -0.258 4.062 4.320 0.000 0.000 0.217 98 A C 2.079 179.673 177.584 0.017 0.000 1.191 98 A CA 1.712 53.908 52.037 0.263 0.000 0.623 98 A CB -0.652 18.602 19.000 0.423 0.000 0.826 98 A HN 0.237 nan 8.150 nan 0.000 0.444 99 R N -0.252 120.264 120.500 0.026 0.000 2.096 99 R HA -0.224 4.116 4.340 0.000 0.000 0.240 99 R C 2.383 178.637 176.300 -0.077 0.000 1.139 99 R CA 2.198 58.285 56.100 -0.021 0.000 0.952 99 R CB -0.268 30.032 30.300 -0.000 0.000 0.854 99 R HN 0.614 nan 8.270 nan 0.000 0.436 100 K N -0.373 119.987 120.400 -0.068 0.000 2.097 100 K HA -0.107 4.213 4.320 0.000 0.000 0.205 100 K C 1.908 178.407 176.600 -0.168 0.000 1.050 100 K CA 1.339 57.571 56.287 -0.092 0.000 0.938 100 K CB -0.125 32.339 32.500 -0.061 0.000 0.718 100 K HN 0.243 nan 8.250 nan 0.000 0.442 101 A N 1.586 124.263 122.820 -0.239 0.000 1.902 101 A HA -0.102 4.218 4.320 0.000 0.000 0.217 101 A C 1.992 179.314 177.584 -0.436 0.000 1.181 101 A CA 1.231 52.987 52.037 -0.468 0.000 0.623 101 A CB -0.579 18.040 19.000 -0.635 0.000 0.818 101 A HN 0.350 nan 8.150 nan 0.000 0.443 102 L N -0.290 120.724 121.223 -0.348 0.000 2.622 102 L HA 0.035 4.375 4.340 0.000 0.000 0.233 102 L C 1.520 178.285 176.870 -0.175 0.000 1.156 102 L CA 0.108 54.832 54.840 -0.194 0.000 0.866 102 L CB -0.382 41.589 42.059 -0.146 0.000 0.980 102 L HN 0.363 nan 8.230 nan 0.000 0.448 103 L N -0.661 120.433 121.223 -0.215 0.000 2.599 103 L HA 0.037 4.377 4.340 0.000 0.000 0.230 103 L C 0.883 177.640 176.870 -0.188 0.000 1.141 103 L CA 0.255 54.918 54.840 -0.294 0.000 0.877 103 L CB -0.123 41.790 42.059 -0.243 0.000 1.009 103 L HN 0.248 nan 8.230 nan 0.000 0.447 104 D N 0.618 120.967 120.400 -0.084 0.000 2.280 104 D HA 0.017 4.657 4.640 0.000 0.000 0.243 104 D C 0.693 177.050 176.300 0.094 0.000 1.129 104 D CA -0.124 53.889 54.000 0.022 0.000 0.848 104 D CB 1.458 42.294 40.800 0.059 0.000 1.107 104 D HN 0.163 nan 8.370 nan 0.000 0.471 105 E N 2.905 123.158 120.200 0.088 0.000 2.095 105 E HA -0.290 4.060 4.350 0.000 0.000 0.212 105 E C 1.536 178.181 176.600 0.076 0.000 1.044 105 E CA 1.573 58.044 56.400 0.119 0.000 0.857 105 E CB 0.017 29.787 29.700 0.116 0.000 0.764 105 E HN 0.547 nan 8.360 nan 0.000 0.462 106 N N -0.351 118.325 118.700 -0.040 0.000 2.104 106 N HA -0.161 4.579 4.740 0.000 0.000 0.190 106 N C 1.866 177.291 175.510 -0.141 0.000 1.024 106 N CA 1.243 54.209 53.050 -0.142 0.000 0.853 106 N CB -0.308 38.019 38.487 -0.267 0.000 1.008 106 N HN 0.218 nan 8.380 nan 0.000 0.424 107 Y N 0.529 120.779 120.300 -0.083 0.000 2.133 107 Y HA -0.127 4.423 4.550 0.000 0.000 0.287 107 Y C 2.344 178.211 175.900 -0.055 0.000 1.134 107 Y CA 1.074 59.111 58.100 -0.105 0.000 1.133 107 Y CB -0.830 37.521 38.460 -0.182 0.000 0.987 107 Y HN 0.006 nan 8.280 nan 0.000 0.502 108 F N 0.185 120.117 119.950 -0.030 0.000 2.063 108 F HA -0.280 4.247 4.527 0.000 0.000 0.298 108 F C 2.394 178.141 175.800 -0.089 0.000 1.109 108 F CA 1.590 59.538 58.000 -0.087 0.000 1.212 108 F CB -0.558 38.387 39.000 -0.092 0.000 0.973 108 F HN 0.060 nan 8.300 nan 0.000 0.480 109 G N -1.213 107.497 108.800 -0.150 0.000 2.422 109 G HA2 -0.210 3.750 3.960 0.000 0.000 0.218 109 G HA3 -0.210 3.750 3.960 0.000 0.000 0.218 109 G C 1.482 176.256 174.900 -0.210 0.000 1.140 109 G CA 1.241 46.190 45.100 -0.251 0.000 0.775 109 G HN 0.401 nan 8.290 nan 0.000 0.545 110 T N 1.328 115.781 114.554 -0.169 0.000 2.821 110 T HA -0.044 4.306 4.350 0.000 0.000 0.267 110 T C 2.472 177.128 174.700 -0.073 0.000 1.046 110 T CA 0.898 62.910 62.100 -0.147 0.000 1.139 110 T CB -0.124 68.615 68.868 -0.216 0.000 0.871 110 T HN 0.019 nan 8.240 nan 0.000 0.454 111 M N 0.960 120.520 119.600 -0.067 0.000 2.117 111 M HA 0.083 4.563 4.480 0.000 0.000 0.262 111 M C 2.243 178.538 176.300 -0.007 0.000 1.065 111 M CA 1.242 56.563 55.300 0.035 0.000 1.114 111 M CB -1.340 31.278 32.600 0.031 0.000 1.361 111 M HN 0.265 nan 8.290 nan 0.000 0.408 112 L N -1.003 120.103 121.223 -0.195 0.000 2.012 112 L HA -0.223 4.117 4.340 0.000 0.000 0.210 112 L C 2.441 179.262 176.870 -0.082 0.000 1.073 112 L CA 0.938 55.657 54.840 -0.201 0.000 0.748 112 L CB -0.962 40.900 42.059 -0.328 0.000 0.891 112 L HN 0.057 nan 8.230 nan 0.000 0.431 113 V N -1.051 118.819 119.914 -0.072 0.000 2.332 113 V HA -0.336 3.784 4.120 0.000 0.000 0.248 113 V C 2.257 178.375 176.094 0.039 0.000 1.055 113 V CA 1.879 64.159 62.300 -0.034 0.000 1.038 113 V CB -0.746 31.046 31.823 -0.051 0.000 0.651 113 V HN 0.391 nan 8.190 nan 0.000 0.450 114 Y N 1.582 121.844 120.300 -0.063 0.000 2.181 114 Y HA -0.144 4.406 4.550 0.000 0.000 0.288 114 Y C 2.083 177.973 175.900 -0.016 0.000 1.146 114 Y CA 1.395 59.477 58.100 -0.030 0.000 1.164 114 Y CB -0.021 38.436 38.460 -0.005 0.000 0.982 114 Y HN 0.104 nan 8.280 nan 0.000 0.515 115 K N 0.094 120.437 120.400 -0.095 0.000 2.469 115 K HA 0.256 4.576 4.320 0.000 0.000 0.201 115 K C 1.367 177.904 176.600 -0.104 0.000 1.028 115 K CA 0.589 56.774 56.287 -0.170 0.000 1.170 115 K CB -0.478 31.986 32.500 -0.059 0.000 0.874 115 K HN 0.521 nan 8.250 nan 0.000 0.507 116 G N 1.114 109.863 108.800 -0.085 0.000 2.184 116 G HA2 -0.304 3.656 3.960 0.000 0.000 0.264 116 G HA3 -0.304 3.656 3.960 0.000 0.000 0.264 116 G C 0.833 175.720 174.900 -0.022 0.000 0.975 116 G CA 0.360 45.428 45.100 -0.053 0.000 0.642 116 G HN 0.389 nan 8.290 nan 0.000 0.536 117 L N 0.340 121.556 121.223 -0.010 0.000 2.551 117 L HA 0.504 4.844 4.340 0.000 0.000 0.228 117 L C 1.399 178.278 176.870 0.016 0.000 1.153 117 L CA 1.022 55.880 54.840 0.032 0.000 0.851 117 L CB -0.150 41.943 42.059 0.057 0.000 0.959 117 L HN 0.726 nan 8.230 nan 0.000 0.451 118 A N -1.523 121.281 122.820 -0.026 0.000 2.605 118 A HA 0.368 4.688 4.320 0.000 0.000 0.294 118 A C -0.541 177.009 177.584 -0.056 0.000 1.062 118 A CA -0.654 51.353 52.037 -0.051 0.000 0.682 118 A CB 0.887 19.836 19.000 -0.084 0.000 1.278 118 A HN 0.009 nan 8.150 nan 0.000 0.410 119 D N 0.372 120.735 120.400 -0.063 0.000 2.346 119 D HA 0.314 4.954 4.640 0.000 0.000 0.206 119 D C 0.788 177.042 176.300 -0.076 0.000 1.001 119 D CA 1.556 55.520 54.000 -0.060 0.000 0.871 119 D CB 0.964 41.732 40.800 -0.054 0.000 0.943 119 D HN 0.940 nan 8.370 nan 0.000 0.518 120 G N 0.474 109.209 108.800 -0.109 0.000 2.667 120 G HA2 0.470 4.430 3.960 0.000 0.000 0.294 120 G HA3 0.470 4.430 3.960 0.000 0.000 0.294 120 G C -1.998 172.782 174.900 -0.200 0.000 1.467 120 G CA -0.704 44.316 45.100 -0.134 0.000 0.852 120 G HN 0.083 nan 8.290 nan 0.000 0.521 121 L N 0.609 121.708 121.223 -0.207 0.000 2.330 121 L HA 0.910 5.250 4.340 0.000 0.000 0.271 121 L C -0.939 175.744 176.870 -0.311 0.000 1.013 121 L CA -1.016 53.664 54.840 -0.266 0.000 0.816 121 L CB 2.214 44.152 42.059 -0.202 0.000 1.287 121 L HN 0.373 nan 8.230 nan 0.000 0.435 122 V N 3.587 123.252 119.914 -0.415 0.000 2.555 122 V HA 0.427 4.547 4.120 0.000 0.000 0.283 122 V C -0.490 175.470 176.094 -0.224 0.000 1.020 122 V CA -0.162 61.918 62.300 -0.367 0.000 0.883 122 V CB 1.265 32.746 31.823 -0.570 0.000 1.030 122 V HN 0.849 nan 8.190 nan 0.000 0.448 123 S N 2.789 118.423 115.700 -0.110 0.000 2.810 123 S HA 0.935 5.405 4.470 0.000 0.000 0.315 123 S C 0.792 175.408 174.600 0.027 0.000 1.138 123 S CA 0.630 58.823 58.200 -0.012 0.000 0.889 123 S CB 2.034 65.206 63.200 -0.047 0.000 1.236 123 S HN 1.636 nan 8.310 nan 0.000 0.548 124 G N 0.243 109.105 108.800 0.103 0.000 2.617 124 G HA2 -0.100 3.860 3.960 0.000 0.000 0.197 124 G HA3 -0.100 3.860 3.960 0.000 0.000 0.197 124 G C 1.145 176.104 174.900 0.098 0.000 1.017 124 G CA 0.439 45.597 45.100 0.095 0.000 0.713 124 G HN 1.344 nan 8.290 nan 0.000 0.481 125 A N 0.296 123.173 122.820 0.095 0.000 2.131 125 A HA 0.521 4.841 4.320 0.000 0.000 0.220 125 A C 1.931 179.534 177.584 0.032 0.000 1.158 125 A CA 2.491 54.567 52.037 0.065 0.000 0.665 125 A CB -0.299 18.744 19.000 0.071 0.000 0.795 125 A HN 1.973 nan 8.150 nan 0.000 0.460 126 A N -1.402 121.428 122.820 0.017 0.000 2.524 126 A HA 0.485 4.806 4.320 0.000 0.000 0.267 126 A C -0.108 177.246 177.584 -0.383 0.000 0.881 126 A CA -0.424 51.527 52.037 -0.143 0.000 1.077 126 A CB 0.275 19.168 19.000 -0.179 0.000 1.220 126 A HN 0.450 nan 8.150 nan 0.000 0.488 127 H N -0.126 118.962 119.070 0.030 0.000 3.016 127 H HA 0.441 4.997 4.556 0.000 0.000 0.362 127 H C 0.036 175.380 175.328 0.027 0.000 1.233 127 H CA 0.075 56.141 56.048 0.030 0.000 1.124 127 H CB 2.044 31.824 29.762 0.029 0.000 1.850 127 H HN 0.392 nan 8.280 nan 0.000 0.549 128 S N -0.057 115.738 115.700 0.159 0.000 2.596 128 S HA 0.014 4.484 4.470 0.000 0.000 0.260 128 S C 0.959 175.612 174.600 0.089 0.000 1.336 128 S CA -0.033 58.225 58.200 0.097 0.000 0.993 128 S CB 0.668 63.917 63.200 0.081 0.000 0.923 128 S HN 0.622 nan 8.310 nan 0.000 0.567 129 T N 1.158 115.750 114.554 0.063 0.000 3.035 129 T HA 0.088 4.438 4.350 0.000 0.000 0.268 129 T C 1.995 176.714 174.700 0.032 0.000 1.109 129 T CA 0.950 63.078 62.100 0.046 0.000 1.119 129 T CB -0.624 68.271 68.868 0.046 0.000 0.900 129 T HN 0.759 nan 8.240 nan 0.000 0.503 130 A N 2.069 124.914 122.820 0.041 0.000 1.872 130 A HA -0.076 4.244 4.320 0.000 0.000 0.214 130 A C 1.997 179.595 177.584 0.024 0.000 1.187 130 A CA 1.268 53.325 52.037 0.033 0.000 0.614 130 A CB -0.562 18.464 19.000 0.044 0.000 0.826 130 A HN 0.278 nan 8.150 nan 0.000 0.442 131 D N -0.697 119.727 120.400 0.041 0.000 2.354 131 D HA -0.061 4.579 4.640 0.000 0.000 0.216 131 D C 1.627 177.886 176.300 -0.068 0.000 0.970 131 D CA 1.554 55.568 54.000 0.023 0.000 0.905 131 D CB -0.142 40.703 40.800 0.075 0.000 0.903 131 D HN 0.437 nan 8.370 nan 0.000 0.508 132 T N -0.910 113.608 114.554 -0.060 0.000 2.988 132 T HA -0.014 4.336 4.350 0.000 0.000 0.240 132 T C 1.920 176.552 174.700 -0.114 0.000 1.014 132 T CA 0.201 62.236 62.100 -0.107 0.000 1.155 132 T CB -0.145 68.683 68.868 -0.067 0.000 0.872 132 T HN -0.031 nan 8.240 nan 0.000 0.440 133 V N 2.170 122.044 119.914 -0.067 0.000 2.626 133 V HA -0.085 4.035 4.120 0.000 0.000 0.252 133 V C 2.472 178.526 176.094 -0.068 0.000 1.067 133 V CA 1.944 64.208 62.300 -0.060 0.000 1.081 133 V CB -0.450 31.357 31.823 -0.025 0.000 0.686 133 V HN 0.303 nan 8.190 nan 0.000 0.468 134 R N 1.745 122.209 120.500 -0.060 0.000 2.109 134 R HA -0.083 4.257 4.340 0.000 0.000 0.227 134 R C -0.002 176.234 176.300 -0.106 0.000 1.132 134 R CA 2.634 58.712 56.100 -0.037 0.000 0.907 134 R CB -1.755 28.563 30.300 0.030 0.000 0.825 134 R HN 0.471 nan 8.270 nan 0.000 0.432 135 P HA -0.170 nan 4.420 nan 0.000 0.217 135 P C 0.795 177.932 177.300 -0.272 0.000 1.148 135 P CA 2.089 64.889 63.100 -0.501 0.000 0.828 135 P CB -0.201 30.745 31.700 -1.258 0.000 0.783 136 A N -0.079 122.609 122.820 -0.221 0.000 1.978 136 A HA -0.136 4.184 4.320 0.000 0.000 0.220 136 A C 2.375 179.894 177.584 -0.107 0.000 1.170 136 A CA 1.398 53.345 52.037 -0.149 0.000 0.636 136 A CB -1.457 17.472 19.000 -0.119 0.000 0.810 136 A HN 0.193 nan 8.150 nan 0.000 0.448 137 L N -1.676 119.495 121.223 -0.086 0.000 2.307 137 L HA -0.060 4.280 4.340 0.000 0.000 0.211 137 L C 2.701 179.539 176.870 -0.054 0.000 1.099 137 L CA 0.600 55.407 54.840 -0.056 0.000 0.816 137 L CB -0.285 41.755 42.059 -0.032 0.000 0.952 137 L HN 0.452 nan 8.230 nan 0.000 0.455 138 Q N -0.046 119.728 119.800 -0.044 0.000 2.089 138 Q HA -0.040 4.300 4.340 0.000 0.000 0.195 138 Q C 2.052 178.004 176.000 -0.080 0.000 0.963 138 Q CA 1.206 56.999 55.803 -0.017 0.000 0.834 138 Q CB 0.263 29.064 28.738 0.106 0.000 0.906 138 Q HN 0.484 nan 8.270 nan 0.000 0.452 139 I N 0.431 120.935 120.570 -0.109 0.000 2.558 139 I HA -0.040 4.130 4.170 0.000 0.000 0.229 139 I C 1.206 177.057 176.117 -0.442 0.000 1.060 139 I CA 0.164 61.293 61.300 -0.285 0.000 1.396 139 I CB -0.211 37.668 38.000 -0.202 0.000 1.207 139 I HN 0.020 nan 8.210 nan 0.000 0.423 140 I N 0.948 121.350 120.570 -0.280 0.000 3.060 140 I HA 0.066 4.236 4.170 0.000 0.000 0.285 140 I C 0.194 176.254 176.117 -0.094 0.000 1.190 140 I CA 0.397 61.620 61.300 -0.127 0.000 1.363 140 I CB 0.315 38.293 38.000 -0.038 0.000 1.396 140 I HN 0.269 nan 8.210 nan 0.000 0.607 141 K N 0.906 121.287 120.400 -0.032 0.000 2.137 141 K HA 0.451 4.771 4.320 0.000 0.000 0.251 141 K C -0.806 175.790 176.600 -0.007 0.000 1.048 141 K CA -0.766 55.505 56.287 -0.027 0.000 0.873 141 K CB 1.573 34.059 32.500 -0.023 0.000 1.442 141 K HN 0.702 nan 8.250 nan 0.000 0.467 142 T N -0.206 114.346 114.554 -0.004 0.000 2.889 142 T HA 0.320 4.670 4.350 0.000 0.000 0.291 142 T C 0.232 174.937 174.700 0.009 0.000 0.995 142 T CA -0.778 61.323 62.100 0.002 0.000 1.092 142 T CB 1.017 69.886 68.868 0.002 0.000 0.954 142 T HN 0.281 nan 8.240 nan 0.000 0.506 143 K N 0.935 121.341 120.400 0.010 0.000 2.170 143 K HA -0.014 4.306 4.320 0.000 0.000 0.241 143 K C 1.572 178.178 176.600 0.011 0.000 1.071 143 K CA -0.212 56.082 56.287 0.012 0.000 0.822 143 K CB 0.125 32.632 32.500 0.011 0.000 1.097 143 K HN 0.859 nan 8.250 nan 0.000 0.522 144 E N 0.493 120.699 120.200 0.011 0.000 2.237 144 E HA -0.243 4.107 4.350 0.000 0.000 0.249 144 E C 1.046 177.651 176.600 0.007 0.000 1.035 144 E CA 2.419 58.824 56.400 0.009 0.000 0.992 144 E CB -0.661 29.044 29.700 0.008 0.000 0.899 144 E HN 0.734 nan 8.360 nan 0.000 0.525 145 G N -0.448 108.357 108.800 0.007 0.000 3.814 145 G HA2 0.414 4.374 3.960 0.000 0.000 0.293 145 G HA3 0.414 4.374 3.960 0.000 0.000 0.293 145 G C -0.875 174.029 174.900 0.006 0.000 1.243 145 G CA -0.033 45.071 45.100 0.006 0.000 1.053 145 G HN 0.159 nan 8.290 nan 0.000 0.562 146 V N 0.089 120.008 119.914 0.008 0.000 2.513 146 V HA 0.347 4.467 4.120 0.000 0.000 0.299 146 V C 0.453 176.551 176.094 0.007 0.000 1.035 146 V CA -0.661 61.644 62.300 0.008 0.000 0.889 146 V CB 1.937 33.766 31.823 0.010 0.000 0.988 146 V HN 0.373 nan 8.190 nan 0.000 0.440 147 K N 2.075 122.479 120.400 0.007 0.000 2.370 147 K HA 0.364 4.684 4.320 0.000 0.000 0.194 147 K C 0.076 176.680 176.600 0.006 0.000 1.070 147 K CA 0.200 56.490 56.287 0.006 0.000 0.998 147 K CB 0.617 33.121 32.500 0.006 0.000 0.911 147 K HN 0.515 nan 8.250 nan 0.000 0.533 148 K N 0.608 121.014 120.400 0.010 0.000 2.533 148 K HA 0.306 4.626 4.320 0.000 0.000 0.272 148 K C -1.045 175.564 176.600 0.015 0.000 0.985 148 K CA -0.716 55.578 56.287 0.011 0.000 0.876 148 K CB 2.289 34.798 32.500 0.015 0.000 1.452 148 K HN -0.161 nan 8.250 nan 0.000 0.439 149 T N 0.282 114.845 114.554 0.015 0.000 2.934 149 T HA 0.533 4.883 4.350 0.000 0.000 0.283 149 T C -0.258 174.460 174.700 0.030 0.000 1.005 149 T CA -0.875 61.237 62.100 0.019 0.000 1.041 149 T CB 1.241 70.115 68.868 0.010 0.000 1.042 149 T HN 0.606 nan 8.240 nan 0.000 0.505 150 S N -0.518 115.206 115.700 0.040 0.000 2.595 150 S HA 0.768 5.238 4.470 0.000 0.000 0.281 150 S C -0.364 174.276 174.600 0.068 0.000 1.117 150 S CA -1.248 56.986 58.200 0.057 0.000 0.873 150 S CB 1.875 65.114 63.200 0.065 0.000 1.108 150 S HN 1.070 nan 8.310 nan 0.000 0.477 151 G N 0.967 109.824 108.800 0.095 0.000 2.522 151 G HA2 0.565 4.525 3.960 0.000 0.000 0.318 151 G HA3 0.565 4.525 3.960 0.000 0.000 0.318 151 G C -0.155 174.866 174.900 0.201 0.000 1.192 151 G CA -0.697 44.473 45.100 0.118 0.000 0.988 151 G HN 1.108 nan 8.290 nan 0.000 0.480 152 V N 0.896 120.902 119.914 0.154 0.000 2.997 152 V HA 0.889 5.009 4.120 0.000 0.000 0.311 152 V C -0.933 175.292 176.094 0.218 0.000 1.066 152 V CA -1.160 61.272 62.300 0.220 0.000 1.039 152 V CB 1.493 33.401 31.823 0.142 0.000 1.081 152 V HN 0.361 nan 8.190 nan 0.000 0.467 153 F N 1.634 121.527 119.950 -0.094 0.000 2.556 153 F HA 0.720 5.247 4.527 0.000 0.000 0.314 153 F C -0.393 175.261 175.800 -0.244 0.000 1.106 153 F CA -0.979 56.888 58.000 -0.222 0.000 0.911 153 F CB 1.888 40.656 39.000 -0.387 0.000 1.190 153 F HN 0.341 nan 8.300 nan 0.000 0.448 154 I N 4.754 125.212 120.570 -0.186 0.000 2.315 154 I HA 0.357 4.527 4.170 0.000 0.000 0.291 154 I C -0.433 175.549 176.117 -0.224 0.000 1.006 154 I CA -0.431 60.679 61.300 -0.316 0.000 1.265 154 I CB 0.685 38.322 38.000 -0.604 0.000 1.387 154 I HN 0.261 nan 8.210 nan 0.000 0.475 155 M N 5.886 125.349 119.600 -0.228 0.000 2.205 155 M HA 0.743 5.223 4.480 0.000 0.000 0.344 155 M C -0.320 175.976 176.300 -0.007 0.000 1.085 155 M CA -0.642 54.551 55.300 -0.178 0.000 1.001 155 M CB 1.235 33.524 32.600 -0.519 0.000 1.626 155 M HN 0.667 nan 8.290 nan 0.000 0.442 156 A N 3.772 126.668 122.820 0.127 0.000 2.449 156 A HA 0.906 5.226 4.320 0.000 0.000 0.302 156 A C -0.705 176.857 177.584 -0.037 0.000 1.048 156 A CA -0.760 51.304 52.037 0.046 0.000 0.708 156 A CB 2.246 21.192 19.000 -0.090 0.000 1.274 156 A HN 0.801 nan 8.150 nan 0.000 0.410 157 R N 1.852 122.190 120.500 -0.270 0.000 2.912 157 R HA 0.462 4.802 4.340 0.000 0.000 0.278 157 R C 0.570 176.683 176.300 -0.311 0.000 1.533 157 R CA 0.757 56.538 56.100 -0.532 0.000 1.061 157 R CB 0.577 30.003 30.300 -1.455 0.000 1.313 157 R HN 2.413 nan 8.270 nan 0.000 0.443 158 G N 3.581 112.267 108.800 -0.190 0.000 2.601 158 G HA2 -0.430 3.530 3.960 0.000 0.000 0.306 158 G HA3 -0.430 3.530 3.960 0.000 0.000 0.306 158 G C 0.529 175.375 174.900 -0.091 0.000 1.172 158 G CA 0.670 45.699 45.100 -0.119 0.000 0.966 158 G HN 0.559 nan 8.290 nan 0.000 0.542 159 E N 1.522 121.680 120.200 -0.070 0.000 2.318 159 E HA 0.233 4.583 4.350 0.000 0.000 0.193 159 E C 1.135 177.697 176.600 -0.063 0.000 0.998 159 E CA 0.737 57.109 56.400 -0.046 0.000 0.859 159 E CB 0.024 29.713 29.700 -0.018 0.000 0.812 159 E HN 0.610 nan 8.360 nan 0.000 0.492 160 E N 1.082 121.230 120.200 -0.087 0.000 2.366 160 E HA 0.074 4.424 4.350 0.000 0.000 0.266 160 E C -0.561 175.853 176.600 -0.310 0.000 1.015 160 E CA 0.368 56.666 56.400 -0.170 0.000 0.906 160 E CB 0.664 30.359 29.700 -0.009 0.000 0.979 160 E HN 0.134 nan 8.360 nan 0.000 0.443 161 Q N 2.826 122.335 119.800 -0.485 0.000 2.274 161 Q HA 0.378 4.718 4.340 0.000 0.000 0.268 161 Q C -1.387 174.430 176.000 -0.305 0.000 1.015 161 Q CA -0.450 55.151 55.803 -0.338 0.000 0.775 161 Q CB 1.574 30.238 28.738 -0.124 0.000 1.256 161 Q HN 0.519 nan 8.270 nan 0.000 0.442 162 Y N -0.165 120.205 120.300 0.116 0.000 2.581 162 Y HA 0.682 5.232 4.550 0.000 0.000 0.345 162 Y C -0.317 175.647 175.900 0.107 0.000 1.036 162 Y CA -1.445 56.779 58.100 0.207 0.000 1.042 162 Y CB 1.810 40.455 38.460 0.309 0.000 1.289 162 Y HN 0.227 nan 8.280 nan 0.000 0.471 163 V N 2.323 122.528 119.914 0.485 0.000 2.513 163 V HA 0.387 4.507 4.120 0.000 0.000 0.299 163 V C -0.847 175.686 176.094 0.733 0.000 1.035 163 V CA -0.921 61.596 62.300 0.362 0.000 0.889 163 V CB 1.524 33.496 31.823 0.249 0.000 0.988 163 V HN 0.602 nan 8.190 nan 0.000 0.440 164 F N 2.502 122.591 119.950 0.231 0.000 2.449 164 F HA 0.649 5.176 4.527 0.000 0.000 0.342 164 F C 0.691 176.619 175.800 0.214 0.000 1.127 164 F CA -1.040 57.129 58.000 0.282 0.000 0.975 164 F CB 1.704 40.755 39.000 0.085 0.000 1.146 164 F HN 0.593 nan 8.300 nan 0.000 0.444 165 A N 3.319 126.392 122.820 0.422 0.000 2.451 165 A HA 0.125 4.445 4.320 0.000 0.000 0.266 165 A C 0.062 177.757 177.584 0.185 0.000 1.119 165 A CA -0.279 51.922 52.037 0.273 0.000 0.786 165 A CB -0.166 18.973 19.000 0.233 0.000 1.061 165 A HN 0.822 nan 8.150 nan 0.000 0.503 166 D N 1.241 121.726 120.400 0.141 0.000 3.441 166 D HA -0.171 4.469 4.640 0.000 0.000 0.205 166 D C 0.375 176.687 176.300 0.019 0.000 1.131 166 D CA 1.059 55.117 54.000 0.096 0.000 1.030 166 D CB -0.812 40.038 40.800 0.083 0.000 0.783 166 D HN 0.561 nan 8.370 nan 0.000 0.389 167 C N 2.193 121.485 119.300 -0.013 0.000 3.125 167 C HA 0.707 5.167 4.460 0.000 0.000 0.284 167 C C 1.580 176.562 174.990 -0.013 0.000 1.386 167 C CA 0.176 59.097 59.018 -0.163 0.000 1.763 167 C CB -0.579 26.871 27.740 -0.483 0.000 2.377 167 C HN 0.673 nan 8.230 nan 0.000 0.620 168 A N -0.305 122.575 122.820 0.099 0.000 1.999 168 A HA 0.346 4.666 4.320 0.000 0.000 0.190 168 A C 1.364 179.003 177.584 0.092 0.000 1.737 168 A CA 0.375 52.496 52.037 0.140 0.000 1.257 168 A CB 0.037 19.188 19.000 0.252 0.000 1.401 168 A HN 0.171 nan 8.150 nan 0.000 0.430 169 I N 0.334 120.951 120.570 0.078 0.000 3.716 169 I HA 0.062 4.232 4.170 0.000 0.000 0.229 169 I C 0.727 176.870 176.117 0.044 0.000 1.022 169 I CA 0.456 61.789 61.300 0.055 0.000 1.503 169 I CB -1.517 36.512 38.000 0.049 0.000 1.378 169 I HN 0.285 nan 8.210 nan 0.000 0.449 170 N N 2.530 121.255 118.700 0.041 0.000 2.414 170 N HA -0.012 4.728 4.740 0.000 0.000 0.268 170 N C 0.855 176.385 175.510 0.034 0.000 1.286 170 N CA 0.300 53.371 53.050 0.035 0.000 0.896 170 N CB 0.891 39.399 38.487 0.036 0.000 1.093 170 N HN 0.209 nan 8.380 nan 0.000 0.480 171 I N 2.464 123.052 120.570 0.029 0.000 2.130 171 I HA -0.116 4.054 4.170 0.000 0.000 0.234 171 I C 1.142 177.276 176.117 0.029 0.000 1.067 171 I CA 0.937 62.253 61.300 0.027 0.000 1.339 171 I CB -0.175 37.840 38.000 0.024 0.000 1.073 171 I HN 0.575 nan 8.210 nan 0.000 0.405 172 A N 2.256 125.092 122.820 0.027 0.000 3.158 172 A HA 0.393 4.713 4.320 0.000 0.000 0.319 172 A C -2.251 175.348 177.584 0.026 0.000 1.204 172 A CA -1.373 50.681 52.037 0.028 0.000 0.992 172 A CB -0.878 18.137 19.000 0.025 0.000 1.110 172 A HN 0.088 nan 8.150 nan 0.000 0.519 173 P HA 0.169 nan 4.420 nan 0.000 0.268 173 P C -0.817 176.495 177.300 0.019 0.000 1.208 173 P CA 0.376 63.492 63.100 0.025 0.000 0.777 173 P CB 0.968 32.687 31.700 0.032 0.000 0.875 174 D N -0.613 119.795 120.400 0.014 0.000 2.506 174 D HA 0.232 4.872 4.640 0.000 0.000 0.254 174 D C 1.187 177.488 176.300 0.002 0.000 1.089 174 D CA -0.829 53.176 54.000 0.008 0.000 1.050 174 D CB -0.029 40.776 40.800 0.008 0.000 1.221 174 D HN 0.079 nan 8.370 nan 0.000 0.589 175 S N -0.814 114.884 115.700 -0.004 0.000 2.378 175 S HA -0.256 4.214 4.470 0.000 0.000 0.229 175 S C 1.711 176.307 174.600 -0.007 0.000 1.052 175 S CA 1.497 59.691 58.200 -0.010 0.000 1.084 175 S CB -0.439 62.754 63.200 -0.011 0.000 0.950 175 S HN 0.500 nan 8.310 nan 0.000 0.440 176 Q N 0.785 120.583 119.800 -0.003 0.000 2.124 176 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 176 Q C 1.785 177.786 176.000 0.002 0.000 0.977 176 Q CA 1.241 57.043 55.803 -0.002 0.000 0.850 176 Q CB -0.627 28.111 28.738 0.000 0.000 0.901 176 Q HN 0.532 nan 8.270 nan 0.000 0.429 177 D N 0.091 120.494 120.400 0.006 0.000 2.084 177 D HA -0.131 4.510 4.640 0.000 0.000 0.194 177 D C 2.035 178.342 176.300 0.013 0.000 0.990 177 D CA 0.539 54.546 54.000 0.012 0.000 0.826 177 D CB -0.138 40.672 40.800 0.016 0.000 0.971 177 D HN 0.124 nan 8.370 nan 0.000 0.453 178 L N 1.085 122.313 121.223 0.009 0.000 2.013 178 L HA -0.177 4.163 4.340 0.000 0.000 0.212 178 L C 2.558 179.426 176.870 -0.003 0.000 1.073 178 L CA 1.529 56.373 54.840 0.006 0.000 0.753 178 L CB -1.579 40.476 42.059 -0.007 0.000 0.890 178 L HN -0.023 nan 8.230 nan 0.000 0.432 179 A N -0.521 122.293 122.820 -0.011 0.000 1.986 179 A HA -0.266 4.054 4.320 0.000 0.000 0.220 179 A C 2.349 179.929 177.584 -0.007 0.000 1.171 179 A CA 2.012 54.039 52.037 -0.016 0.000 0.640 179 A CB -0.487 18.503 19.000 -0.017 0.000 0.811 179 A HN 0.564 nan 8.150 nan 0.000 0.451 180 E N -0.260 119.941 120.200 0.003 0.000 2.051 180 E HA -0.077 4.273 4.350 0.000 0.000 0.189 180 E C 1.854 178.466 176.600 0.019 0.000 0.979 180 E CA 0.789 57.195 56.400 0.010 0.000 0.803 180 E CB -0.215 29.492 29.700 0.012 0.000 0.761 180 E HN 0.630 nan 8.360 nan 0.000 0.451 181 I N 1.298 121.883 120.570 0.026 0.000 2.248 181 I HA -0.307 3.863 4.170 0.000 0.000 0.248 181 I C 2.531 178.674 176.117 0.043 0.000 1.107 181 I CA 1.137 62.463 61.300 0.043 0.000 1.373 181 I CB -0.391 37.641 38.000 0.054 0.000 1.055 181 I HN 0.221 nan 8.210 nan 0.000 0.418 182 A N 1.153 123.985 122.820 0.021 0.000 1.854 182 A HA -0.121 4.199 4.320 0.000 0.000 0.214 182 A C 2.226 179.816 177.584 0.010 0.000 1.192 182 A CA 1.096 53.138 52.037 0.007 0.000 0.611 182 A CB -0.491 18.492 19.000 -0.027 0.000 0.832 182 A HN 0.243 nan 8.150 nan 0.000 0.442 183 I N 0.039 120.612 120.570 0.006 0.000 2.163 183 I HA -0.202 3.968 4.170 0.000 0.000 0.243 183 I C 2.424 178.555 176.117 0.024 0.000 1.085 183 I CA 1.823 63.128 61.300 0.009 0.000 1.347 183 I CB -1.461 36.542 38.000 0.005 0.000 1.044 183 I HN 0.310 nan 8.210 nan 0.000 0.408 184 E N 0.854 121.073 120.200 0.031 0.000 2.072 184 E HA -0.105 4.245 4.350 0.000 0.000 0.191 184 E C 2.441 179.077 176.600 0.060 0.000 0.985 184 E CA 1.245 57.670 56.400 0.042 0.000 0.801 184 E CB -0.150 29.575 29.700 0.041 0.000 0.750 184 E HN 0.263 nan 8.360 nan 0.000 0.452 185 S N 0.072 115.813 115.700 0.068 0.000 2.383 185 S HA -0.187 4.284 4.470 0.000 0.000 0.229 185 S C 1.990 176.645 174.600 0.091 0.000 1.030 185 S CA 1.020 59.276 58.200 0.093 0.000 1.002 185 S CB -0.364 62.902 63.200 0.110 0.000 0.829 185 S HN 0.446 nan 8.310 nan 0.000 0.467 186 A N 2.232 125.090 122.820 0.064 0.000 1.933 186 A HA -0.156 4.164 4.320 0.000 0.000 0.218 186 A C 2.003 179.627 177.584 0.067 0.000 1.175 186 A CA 1.573 53.644 52.037 0.057 0.000 0.628 186 A CB -0.721 18.295 19.000 0.026 0.000 0.814 186 A HN 0.588 nan 8.150 nan 0.000 0.444 187 N N -0.623 118.114 118.700 0.061 0.000 2.171 187 N HA -0.124 4.616 4.740 0.000 0.000 0.184 187 N C 1.551 177.114 175.510 0.087 0.000 1.021 187 N CA 1.833 54.920 53.050 0.060 0.000 0.854 187 N CB -0.163 38.350 38.487 0.045 0.000 0.994 187 N HN 0.392 nan 8.380 nan 0.000 0.426 188 T N 0.806 115.424 114.554 0.107 0.000 2.759 188 T HA -0.058 4.292 4.350 0.000 0.000 0.269 188 T C 1.869 176.715 174.700 0.242 0.000 1.042 188 T CA 1.296 63.490 62.100 0.157 0.000 1.140 188 T CB -0.345 68.616 68.868 0.155 0.000 0.864 188 T HN 0.420 nan 8.240 nan 0.000 0.455 189 A N 1.371 124.309 122.820 0.197 0.000 2.121 189 A HA -0.049 4.271 4.320 0.000 0.000 0.218 189 A C 2.231 179.950 177.584 0.225 0.000 1.154 189 A CA 0.959 53.130 52.037 0.224 0.000 0.679 189 A CB -0.250 18.840 19.000 0.150 0.000 0.795 189 A HN 0.256 nan 8.150 nan 0.000 0.458 190 K N -0.822 119.671 120.400 0.154 0.000 2.211 190 K HA -0.039 4.281 4.320 0.000 0.000 0.203 190 K C 1.854 178.507 176.600 0.089 0.000 1.050 190 K CA 1.162 57.512 56.287 0.105 0.000 0.945 190 K CB -0.314 32.225 32.500 0.066 0.000 0.732 190 K HN 0.664 nan 8.250 nan 0.000 0.451 191 M N -0.285 119.371 119.600 0.093 0.000 2.296 191 M HA -0.071 4.409 4.480 0.000 0.000 0.265 191 M C 0.513 176.716 176.300 -0.161 0.000 1.064 191 M CA 1.473 56.741 55.300 -0.054 0.000 1.109 191 M CB 0.152 32.681 32.600 -0.119 0.000 1.396 191 M HN -0.076 nan 8.290 nan 0.000 0.430 192 F N 0.867 120.831 119.950 0.024 0.000 2.645 192 F HA 0.141 4.668 4.527 0.000 0.000 0.300 192 F C 0.168 175.978 175.800 0.016 0.000 1.115 192 F CA -0.296 57.713 58.000 0.014 0.000 1.355 192 F CB -0.162 38.840 39.000 0.003 0.000 1.026 192 F HN 0.143 nan 8.300 nan 0.000 0.536 193 D N 0.961 121.443 120.400 0.137 0.000 2.772 193 D HA -0.221 4.419 4.640 0.000 0.000 0.233 193 D C -0.008 176.356 176.300 0.107 0.000 1.143 193 D CA 0.716 54.773 54.000 0.095 0.000 0.700 193 D CB -1.310 39.529 40.800 0.064 0.000 1.076 193 D HN 0.274 nan 8.370 nan 0.000 0.430 194 I N 0.208 120.859 120.570 0.135 0.000 2.437 194 I HA 0.165 4.335 4.170 0.000 0.000 0.298 194 I C 0.833 177.009 176.117 0.097 0.000 0.984 194 I CA -0.757 60.615 61.300 0.120 0.000 1.214 194 I CB 1.528 39.613 38.000 0.141 0.000 1.365 194 I HN -0.258 nan 8.210 nan 0.000 0.469 195 E N 8.038 128.288 120.200 0.083 0.000 2.044 195 E HA 0.294 4.644 4.350 0.000 0.000 0.282 195 E C -2.394 174.241 176.600 0.059 0.000 1.031 195 E CA -2.184 54.253 56.400 0.062 0.000 0.824 195 E CB 0.625 30.355 29.700 0.050 0.000 1.076 195 E HN 0.123 nan 8.360 nan 0.000 0.395 196 P HA -0.039 nan 4.420 nan 0.000 0.259 196 P C -0.928 176.373 177.300 0.001 0.000 1.163 196 P CA 0.603 63.723 63.100 0.032 0.000 0.760 196 P CB 0.423 32.139 31.700 0.026 0.000 0.762 197 R N 2.483 122.967 120.500 -0.025 0.000 2.985 197 R HA 0.253 4.593 4.340 0.000 0.000 0.259 197 R C -1.144 175.058 176.300 -0.164 0.000 1.815 197 R CA -0.563 55.491 56.100 -0.078 0.000 1.278 197 R CB 1.019 31.287 30.300 -0.054 0.000 1.403 197 R HN 0.225 nan 8.270 nan 0.000 0.534 198 V N 1.435 121.245 119.914 -0.172 0.000 2.732 198 V HA 0.639 4.759 4.120 0.000 0.000 0.297 198 V C 0.388 176.262 176.094 -0.366 0.000 1.060 198 V CA -0.497 61.661 62.300 -0.237 0.000 1.038 198 V CB 1.588 33.319 31.823 -0.154 0.000 1.003 198 V HN 0.709 nan 8.190 nan 0.000 0.481 199 A N 5.781 128.327 122.820 -0.456 0.000 2.385 199 A HA 0.731 5.051 4.320 0.000 0.000 0.290 199 A C -0.572 176.764 177.584 -0.413 0.000 1.094 199 A CA -0.683 51.013 52.037 -0.568 0.000 0.729 199 A CB 1.128 19.741 19.000 -0.645 0.000 1.194 199 A HN 0.660 nan 8.150 nan 0.000 0.442 200 M N 4.228 123.595 119.600 -0.390 0.000 2.193 200 M HA 0.251 4.731 4.480 0.000 0.000 0.342 200 M C -0.342 175.832 176.300 -0.210 0.000 1.413 200 M CA 0.299 55.451 55.300 -0.247 0.000 1.191 200 M CB -0.594 31.885 32.600 -0.202 0.000 1.633 200 M HN 0.535 nan 8.290 nan 0.000 0.458 201 L N 1.606 122.705 121.223 -0.206 0.000 2.436 201 L HA 0.507 4.847 4.340 0.000 0.000 0.265 201 L C 0.814 177.595 176.870 -0.149 0.000 1.168 201 L CA 0.004 54.739 54.840 -0.175 0.000 0.815 201 L CB 1.034 42.894 42.059 -0.332 0.000 1.109 201 L HN 0.817 nan 8.230 nan 0.000 0.462 202 S N 0.035 115.665 115.700 -0.116 0.000 2.724 202 S HA 0.435 4.905 4.470 0.000 0.000 0.278 202 S C -0.537 174.003 174.600 -0.099 0.000 1.190 202 S CA -0.592 57.488 58.200 -0.199 0.000 0.860 202 S CB 0.921 63.925 63.200 -0.327 0.000 1.206 202 S HN 0.435 nan 8.310 nan 0.000 0.507 203 F N 1.950 121.904 119.950 0.008 0.000 2.668 203 F HA 0.705 5.232 4.527 0.000 0.000 0.297 203 F C 0.215 176.021 175.800 0.010 0.000 1.124 203 F CA -0.204 57.801 58.000 0.009 0.000 1.353 203 F CB -0.417 38.585 39.000 0.004 0.000 0.992 203 F HN 0.485 nan 8.300 nan 0.000 0.524 204 S N -1.324 114.394 115.700 0.030 0.000 2.547 204 S HA 0.653 5.123 4.470 0.000 0.000 0.270 204 S C -0.869 173.727 174.600 -0.007 0.000 1.150 204 S CA -0.609 57.626 58.200 0.058 0.000 0.850 204 S CB 1.580 64.820 63.200 0.067 0.000 1.118 204 S HN 0.069 nan 8.310 nan 0.000 0.461 205 T N 2.577 117.123 114.554 -0.014 0.000 2.779 205 T HA 0.475 4.825 4.350 0.000 0.000 0.280 205 T C -0.369 174.305 174.700 -0.044 0.000 0.987 205 T CA -0.900 61.167 62.100 -0.055 0.000 0.966 205 T CB 0.941 69.701 68.868 -0.179 0.000 0.933 205 T HN 0.767 nan 8.240 nan 0.000 0.442 206 K N 2.203 122.609 120.400 0.010 0.000 3.421 206 K HA -0.285 4.035 4.320 0.000 0.000 0.268 206 K C 1.140 177.737 176.600 -0.005 0.000 0.840 206 K CA 0.788 57.086 56.287 0.019 0.000 0.627 206 K CB -1.570 30.943 32.500 0.022 0.000 1.561 206 K HN 1.153 nan 8.250 nan 0.000 0.458 207 G N -1.781 107.015 108.800 -0.006 0.000 2.480 207 G HA2 -0.272 3.689 3.960 0.000 0.000 0.193 207 G HA3 -0.272 3.689 3.960 0.000 0.000 0.193 207 G C 0.992 175.897 174.900 0.009 0.000 1.004 207 G CA 0.134 45.234 45.100 -0.001 0.000 0.696 207 G HN 0.263 nan 8.290 nan 0.000 0.478 208 S N 0.504 116.209 115.700 0.008 0.000 2.412 208 S HA 0.007 4.477 4.470 0.000 0.000 0.246 208 S C 1.481 176.113 174.600 0.054 0.000 1.073 208 S CA 2.407 60.623 58.200 0.027 0.000 1.186 208 S CB -0.328 62.895 63.200 0.038 0.000 1.084 208 S HN 1.923 nan 8.310 nan 0.000 0.434 209 A N 0.276 123.150 122.820 0.090 0.000 2.356 209 A HA 0.712 5.032 4.320 0.000 0.000 0.323 209 A C -0.365 177.279 177.584 0.100 0.000 1.119 209 A CA -0.594 51.520 52.037 0.130 0.000 0.790 209 A CB 1.192 20.355 19.000 0.271 0.000 1.273 209 A HN 0.177 nan 8.150 nan 0.000 0.452 210 K N 1.492 121.946 120.400 0.091 0.000 2.604 210 K HA 0.512 4.832 4.320 0.000 0.000 0.247 210 K C -0.874 175.773 176.600 0.077 0.000 0.956 210 K CA -0.048 56.276 56.287 0.061 0.000 0.896 210 K CB 1.519 34.040 32.500 0.035 0.000 1.131 210 K HN 0.968 nan 8.250 nan 0.000 0.440 211 S N 0.714 116.468 115.700 0.090 0.000 2.794 211 S HA 0.355 4.825 4.470 0.000 0.000 0.299 211 S C 0.448 175.086 174.600 0.064 0.000 1.179 211 S CA -0.772 57.489 58.200 0.102 0.000 0.838 211 S CB 1.204 64.519 63.200 0.192 0.000 1.206 211 S HN 0.381 nan 8.310 nan 0.000 0.523 212 D N 0.911 121.350 120.400 0.065 0.000 2.097 212 D HA -0.077 4.564 4.640 0.000 0.000 0.195 212 D C 1.542 177.856 176.300 0.023 0.000 0.989 212 D CA 1.596 55.618 54.000 0.038 0.000 0.827 212 D CB -0.339 40.485 40.800 0.040 0.000 0.966 212 D HN 0.619 nan 8.370 nan 0.000 0.456 213 E N 0.133 120.366 120.200 0.055 0.000 2.097 213 E HA -0.167 4.183 4.350 0.000 0.000 0.196 213 E C 2.243 178.760 176.600 -0.139 0.000 1.000 213 E CA 1.904 58.309 56.400 0.007 0.000 0.804 213 E CB -0.515 29.270 29.700 0.141 0.000 0.740 213 E HN 0.444 nan 8.360 nan 0.000 0.454 214 T N -1.671 112.773 114.554 -0.183 0.000 2.857 214 T HA -0.062 4.288 4.350 0.000 0.000 0.266 214 T C 1.819 176.446 174.700 -0.122 0.000 1.048 214 T CA 1.073 63.023 62.100 -0.249 0.000 1.139 214 T CB -0.095 68.645 68.868 -0.214 0.000 0.874 214 T HN -0.083 nan 8.240 nan 0.000 0.455 215 E N 1.495 121.657 120.200 -0.063 0.000 2.107 215 E HA 0.027 4.377 4.350 0.000 0.000 0.191 215 E C 2.139 178.715 176.600 -0.040 0.000 0.982 215 E CA 0.837 57.214 56.400 -0.039 0.000 0.809 215 E CB -0.271 29.420 29.700 -0.016 0.000 0.756 215 E HN 0.666 nan 8.360 nan 0.000 0.459 216 K N 0.084 120.460 120.400 -0.040 0.000 2.020 216 K HA -0.183 4.137 4.320 0.000 0.000 0.212 216 K C 1.862 178.435 176.600 -0.045 0.000 1.050 216 K CA 1.873 58.140 56.287 -0.033 0.000 0.929 216 K CB -0.217 32.268 32.500 -0.026 0.000 0.714 216 K HN 0.042 nan 8.250 nan 0.000 0.443 217 V N 1.193 121.065 119.914 -0.070 0.000 2.358 217 V HA -0.202 3.918 4.120 0.000 0.000 0.246 217 V C 2.521 178.572 176.094 -0.070 0.000 1.047 217 V CA 1.846 64.098 62.300 -0.080 0.000 1.035 217 V CB -0.705 31.048 31.823 -0.116 0.000 0.658 217 V HN 0.546 nan 8.190 nan 0.000 0.452 218 A N 0.004 122.785 122.820 -0.064 0.000 1.908 218 A HA -0.269 4.051 4.320 0.000 0.000 0.218 218 A C 2.003 179.564 177.584 -0.039 0.000 1.181 218 A CA 2.138 54.147 52.037 -0.046 0.000 0.627 218 A CB -0.622 18.356 19.000 -0.037 0.000 0.818 218 A HN 0.535 nan 8.150 nan 0.000 0.445 219 D N -0.036 120.343 120.400 -0.034 0.000 2.144 219 D HA -0.024 4.616 4.640 0.000 0.000 0.200 219 D C 2.253 178.535 176.300 -0.030 0.000 0.978 219 D CA 1.399 55.383 54.000 -0.027 0.000 0.833 219 D CB -0.478 40.309 40.800 -0.021 0.000 0.961 219 D HN 0.417 nan 8.370 nan 0.000 0.470 220 A N 0.740 123.538 122.820 -0.036 0.000 1.917 220 A HA -0.180 4.140 4.320 0.000 0.000 0.219 220 A C 2.520 180.077 177.584 -0.046 0.000 1.182 220 A CA 1.475 53.490 52.037 -0.038 0.000 0.633 220 A CB -0.766 18.208 19.000 -0.043 0.000 0.819 220 A HN 0.167 nan 8.150 nan 0.000 0.448 221 V N 0.361 120.241 119.914 -0.057 0.000 2.343 221 V HA -0.250 3.870 4.120 0.000 0.000 0.247 221 V C 2.514 178.579 176.094 -0.048 0.000 1.051 221 V CA 2.115 64.375 62.300 -0.066 0.000 1.036 221 V CB -0.661 31.116 31.823 -0.075 0.000 0.654 221 V HN 0.445 nan 8.190 nan 0.000 0.451 222 K N 0.242 120.620 120.400 -0.036 0.000 2.009 222 K HA -0.108 4.212 4.320 0.000 0.000 0.210 222 K C 2.088 178.674 176.600 -0.024 0.000 1.049 222 K CA 1.789 58.060 56.287 -0.027 0.000 0.929 222 K CB -0.652 31.836 32.500 -0.020 0.000 0.714 222 K HN 0.441 nan 8.250 nan 0.000 0.440 223 I N 1.281 121.837 120.570 -0.023 0.000 2.118 223 I HA -0.330 3.840 4.170 0.000 0.000 0.241 223 I C 2.628 178.732 176.117 -0.021 0.000 1.070 223 I CA 1.594 62.883 61.300 -0.019 0.000 1.327 223 I CB -0.677 37.313 38.000 -0.017 0.000 1.034 223 I HN 0.090 nan 8.210 nan 0.000 0.405 224 A N 0.852 123.655 122.820 -0.027 0.000 1.865 224 A HA -0.241 4.079 4.320 0.000 0.000 0.217 224 A C 2.373 179.939 177.584 -0.030 0.000 1.191 224 A CA 1.907 53.926 52.037 -0.030 0.000 0.623 224 A CB -0.594 18.381 19.000 -0.042 0.000 0.826 224 A HN 0.346 nan 8.150 nan 0.000 0.444 225 K N -0.883 119.496 120.400 -0.035 0.000 2.097 225 K HA -0.155 4.165 4.320 0.000 0.000 0.206 225 K C 2.165 178.752 176.600 -0.022 0.000 1.049 225 K CA 1.295 57.563 56.287 -0.032 0.000 0.933 225 K CB -0.068 32.411 32.500 -0.034 0.000 0.717 225 K HN 0.497 nan 8.250 nan 0.000 0.442 226 E N 1.128 121.316 120.200 -0.019 0.000 2.028 226 E HA -0.160 4.190 4.350 0.000 0.000 0.190 226 E C 1.981 178.574 176.600 -0.012 0.000 0.984 226 E CA 1.094 57.485 56.400 -0.014 0.000 0.800 226 E CB 0.141 29.833 29.700 -0.012 0.000 0.758 226 E HN 0.022 nan 8.360 nan 0.000 0.448 227 K N 0.294 120.687 120.400 -0.012 0.000 2.097 227 K HA -0.068 4.252 4.320 0.000 0.000 0.206 227 K C 0.191 176.785 176.600 -0.009 0.000 1.049 227 K CA 1.109 57.391 56.287 -0.009 0.000 0.933 227 K CB 0.010 32.505 32.500 -0.008 0.000 0.717 227 K HN 0.055 nan 8.250 nan 0.000 0.442 228 A N 1.208 124.021 122.820 -0.012 0.000 3.030 228 A HA 0.364 4.684 4.320 0.000 0.000 0.335 228 A C -2.240 175.335 177.584 -0.015 0.000 1.089 228 A CA -1.215 50.815 52.037 -0.012 0.000 0.807 228 A CB 1.076 20.069 19.000 -0.011 0.000 1.099 228 A HN -0.042 nan 8.150 nan 0.000 0.474 229 P HA -0.243 nan 4.420 nan 0.000 0.215 229 P C 1.071 178.362 177.300 -0.015 0.000 1.163 229 P CA 2.002 65.094 63.100 -0.014 0.000 0.894 229 P CB 0.285 31.979 31.700 -0.010 0.000 0.791 230 E N -0.459 119.735 120.200 -0.011 0.000 2.204 230 E HA -0.094 4.256 4.350 0.000 0.000 0.195 230 E C 0.999 177.591 176.600 -0.013 0.000 0.990 230 E CA 0.360 56.755 56.400 -0.010 0.000 0.821 230 E CB -1.280 28.417 29.700 -0.005 0.000 0.750 230 E HN 0.180 nan 8.360 nan 0.000 0.477 231 L N 2.752 123.965 121.223 -0.016 0.000 2.433 231 L HA 0.085 4.425 4.340 0.000 0.000 0.275 231 L C -0.680 176.169 176.870 -0.036 0.000 1.128 231 L CA 0.547 55.374 54.840 -0.022 0.000 0.875 231 L CB 0.192 42.239 42.059 -0.021 0.000 1.171 231 L HN 0.013 nan 8.230 nan 0.000 0.463 232 T N 7.672 122.204 114.554 -0.037 0.000 2.825 232 T HA 0.334 4.684 4.350 0.000 0.000 0.270 232 T C -0.038 174.609 174.700 -0.088 0.000 0.919 232 T CA -0.114 61.956 62.100 -0.052 0.000 1.159 232 T CB -0.592 68.251 68.868 -0.041 0.000 0.889 232 T HN 0.477 nan 8.240 nan 0.000 0.565 233 L N 1.327 122.486 121.223 -0.107 0.000 2.588 233 L HA 0.740 5.080 4.340 0.000 0.000 0.263 233 L C -1.548 175.209 176.870 -0.189 0.000 0.935 233 L CA -0.691 54.047 54.840 -0.170 0.000 0.891 233 L CB 2.113 44.081 42.059 -0.152 0.000 1.318 233 L HN 0.192 nan 8.230 nan 0.000 0.409 234 D N 1.669 121.890 120.400 -0.298 0.000 2.414 234 D HA 0.859 5.499 4.640 0.000 0.000 0.241 234 D C -0.765 175.237 176.300 -0.496 0.000 1.008 234 D CA 0.094 53.928 54.000 -0.277 0.000 1.001 234 D CB 2.780 43.490 40.800 -0.151 0.000 1.277 234 D HN 1.002 nan 8.370 nan 0.000 0.538 235 G N -0.218 108.393 108.800 -0.315 0.000 2.695 235 G HA2 0.485 4.445 3.960 0.000 0.000 0.290 235 G HA3 0.485 4.445 3.960 0.000 0.000 0.290 235 G C -0.920 173.956 174.900 -0.041 0.000 1.410 235 G CA -0.501 44.407 45.100 -0.320 0.000 0.844 235 G HN 0.554 nan 8.290 nan 0.000 0.478 236 E N -0.433 119.745 120.200 -0.038 0.000 2.285 236 E HA -0.161 4.189 4.350 0.000 0.000 0.229 236 E C -1.304 175.477 176.600 0.302 0.000 1.206 236 E CA -0.044 56.388 56.400 0.053 0.000 0.696 236 E CB -1.284 28.426 29.700 0.017 0.000 1.207 236 E HN 0.397 nan 8.360 nan 0.000 0.407 237 F N 0.245 120.129 119.950 -0.110 0.000 2.557 237 F HA 0.470 4.997 4.527 0.000 0.000 0.336 237 F C 1.250 177.009 175.800 -0.069 0.000 1.058 237 F CA -1.179 56.770 58.000 -0.086 0.000 0.988 237 F CB 1.505 40.446 39.000 -0.097 0.000 1.275 237 F HN 0.096 nan 8.300 nan 0.000 0.488 238 Q N 0.192 120.070 119.800 0.131 0.000 2.204 238 Q HA 0.190 4.530 4.340 0.000 0.000 0.254 238 Q C 0.398 176.487 176.000 0.149 0.000 0.981 238 Q CA -0.839 55.028 55.803 0.107 0.000 0.897 238 Q CB 1.552 30.334 28.738 0.073 0.000 1.273 238 Q HN 0.623 nan 8.270 nan 0.000 0.464 239 F N 1.669 121.623 119.950 0.007 0.000 2.154 239 F HA -0.312 4.215 4.527 0.000 0.000 0.301 239 F C 1.296 177.163 175.800 0.111 0.000 1.087 239 F CA 1.953 59.962 58.000 0.015 0.000 1.274 239 F CB -0.019 38.923 39.000 -0.096 0.000 1.009 239 F HN 0.676 nan 8.300 nan 0.000 0.485 240 D N 0.495 120.925 120.400 0.051 0.000 2.286 240 D HA -0.311 4.329 4.640 0.000 0.000 0.197 240 D C 2.366 178.634 176.300 -0.052 0.000 1.015 240 D CA 1.938 55.942 54.000 0.006 0.000 0.871 240 D CB -1.109 39.701 40.800 0.017 0.000 1.044 240 D HN 0.338 nan 8.370 nan 0.000 0.459 241 A N 1.147 123.916 122.820 -0.085 0.000 2.009 241 A HA -0.198 4.122 4.320 0.000 0.000 0.222 241 A C 2.295 179.869 177.584 -0.015 0.000 1.175 241 A CA 3.041 54.968 52.037 -0.183 0.000 0.651 241 A CB -0.723 17.978 19.000 -0.498 0.000 0.815 241 A HN 0.354 nan 8.150 nan 0.000 0.459 242 A N -2.619 120.270 122.820 0.115 0.000 1.975 242 A HA 0.255 4.575 4.320 0.000 0.000 0.215 242 A C 1.904 179.524 177.584 0.059 0.000 1.170 242 A CA 1.365 53.497 52.037 0.159 0.000 0.656 242 A CB -0.367 18.690 19.000 0.094 0.000 0.821 242 A HN 0.561 nan 8.150 nan 0.000 0.449 243 F N -0.545 119.222 119.950 -0.305 0.000 2.383 243 F HA 0.254 4.781 4.527 0.000 0.000 0.287 243 F C 0.787 176.509 175.800 -0.131 0.000 1.069 243 F CA 0.703 58.521 58.000 -0.303 0.000 1.402 243 F CB 0.547 39.107 39.000 -0.734 0.000 1.116 243 F HN 0.007 nan 8.300 nan 0.000 0.549 244 V N 1.705 121.569 119.914 -0.084 0.000 2.357 244 V HA 0.390 4.510 4.120 0.000 0.000 0.284 244 V C -1.966 174.079 176.094 -0.082 0.000 1.018 244 V CA -1.998 60.233 62.300 -0.116 0.000 0.841 244 V CB 1.573 33.373 31.823 -0.038 0.000 0.991 244 V HN -0.045 nan 8.190 nan 0.000 0.437 245 P HA -0.119 nan 4.420 nan 0.000 0.217 245 P C 1.815 179.082 177.300 -0.054 0.000 1.148 245 P CA 1.884 64.947 63.100 -0.062 0.000 0.834 245 P CB 0.268 31.934 31.700 -0.056 0.000 0.783 246 S N -0.735 114.937 115.700 -0.048 0.000 2.359 246 S HA -0.120 4.350 4.470 0.000 0.000 0.224 246 S C 1.910 176.482 174.600 -0.047 0.000 1.035 246 S CA 1.536 59.712 58.200 -0.038 0.000 1.018 246 S CB -1.234 61.950 63.200 -0.026 0.000 0.876 246 S HN 0.015 nan 8.310 nan 0.000 0.448 247 V N 1.859 121.741 119.914 -0.053 0.000 2.809 247 V HA -0.054 4.066 4.120 0.000 0.000 0.256 247 V C 2.497 178.523 176.094 -0.113 0.000 1.080 247 V CA 1.183 63.441 62.300 -0.070 0.000 1.102 247 V CB -1.350 30.437 31.823 -0.060 0.000 0.705 247 V HN 0.504 nan 8.190 nan 0.000 0.475 248 A N 1.608 124.361 122.820 -0.112 0.000 1.845 248 A HA -0.250 4.070 4.320 0.000 0.000 0.215 248 A C 2.271 179.778 177.584 -0.127 0.000 1.195 248 A CA 1.832 53.781 52.037 -0.146 0.000 0.616 248 A CB -0.565 18.384 19.000 -0.085 0.000 0.832 248 A HN 0.730 nan 8.150 nan 0.000 0.443 249 E N -1.143 119.009 120.200 -0.081 0.000 2.265 249 E HA -0.192 4.158 4.350 0.000 0.000 0.196 249 E C 1.802 178.362 176.600 -0.068 0.000 0.996 249 E CA 1.125 57.486 56.400 -0.064 0.000 0.832 249 E CB -0.055 29.619 29.700 -0.043 0.000 0.756 249 E HN 0.349 nan 8.360 nan 0.000 0.491 250 K N 1.390 121.745 120.400 -0.075 0.000 2.019 250 K HA 0.012 4.332 4.320 0.000 0.000 0.209 250 K C 2.012 178.561 176.600 -0.086 0.000 1.032 250 K CA 1.010 57.257 56.287 -0.067 0.000 0.947 250 K CB -0.202 32.265 32.500 -0.056 0.000 0.757 250 K HN -0.077 nan 8.250 nan 0.000 0.444 251 K N 0.151 120.482 120.400 -0.115 0.000 2.152 251 K HA -0.075 4.245 4.320 0.000 0.000 0.206 251 K C -0.099 176.397 176.600 -0.173 0.000 1.048 251 K CA 1.221 57.423 56.287 -0.143 0.000 0.933 251 K CB 0.071 32.459 32.500 -0.188 0.000 0.721 251 K HN 0.295 nan 8.250 nan 0.000 0.447 252 A N 0.350 123.052 122.820 -0.197 0.000 2.517 252 A HA 0.248 4.568 4.320 0.000 0.000 0.300 252 A C -2.805 174.703 177.584 -0.128 0.000 1.225 252 A CA -1.179 50.751 52.037 -0.178 0.000 0.883 252 A CB 0.333 19.172 19.000 -0.268 0.000 1.459 252 A HN -0.069 nan 8.150 nan 0.000 0.437 253 P HA 0.495 nan 4.420 nan 0.000 0.289 253 P C -0.133 177.156 177.300 -0.020 0.000 1.299 253 P CA 0.547 63.620 63.100 -0.044 0.000 0.766 253 P CB 0.623 32.300 31.700 -0.037 0.000 1.226 254 D N -3.680 116.715 120.400 -0.008 0.000 2.705 254 D HA -0.161 4.479 4.640 0.000 0.000 0.187 254 D C 0.281 176.592 176.300 0.019 0.000 1.015 254 D CA 1.802 55.804 54.000 0.002 0.000 1.030 254 D CB -1.816 38.983 40.800 -0.001 0.000 1.100 254 D HN 0.409 nan 8.370 nan 0.000 0.439 255 S N -0.489 115.233 115.700 0.036 0.000 2.584 255 S HA 0.213 4.684 4.470 0.000 0.000 0.273 255 S C 1.299 175.940 174.600 0.068 0.000 1.311 255 S CA -0.307 57.943 58.200 0.084 0.000 1.034 255 S CB 1.339 64.655 63.200 0.193 0.000 0.939 255 S HN 0.186 nan 8.310 nan 0.000 0.513 256 E N 2.262 122.490 120.200 0.047 0.000 2.049 256 E HA -0.131 4.219 4.350 0.000 0.000 0.198 256 E C 0.296 176.911 176.600 0.025 0.000 1.007 256 E CA 0.984 57.393 56.400 0.015 0.000 0.809 256 E CB -0.064 29.626 29.700 -0.018 0.000 0.749 256 E HN 0.590 nan 8.360 nan 0.000 0.450 257 I N 2.001 122.600 120.570 0.049 0.000 2.587 257 I HA -0.045 4.125 4.170 0.000 0.000 0.284 257 I C 0.375 176.566 176.117 0.123 0.000 1.134 257 I CA 0.834 62.176 61.300 0.070 0.000 1.410 257 I CB 0.466 38.519 38.000 0.088 0.000 1.392 257 I HN 0.008 nan 8.210 nan 0.000 0.545 258 K N 4.955 125.386 120.400 0.052 0.000 2.901 258 K HA 0.304 4.624 4.320 0.000 0.000 0.199 258 K C 0.910 177.512 176.600 0.004 0.000 1.140 258 K CA -0.162 56.139 56.287 0.024 0.000 1.030 258 K CB 0.716 33.218 32.500 0.004 0.000 1.437 258 K HN 0.929 nan 8.250 nan 0.000 0.552 259 G N 2.733 111.547 108.800 0.023 0.000 2.187 259 G HA2 -0.266 3.694 3.960 0.000 0.000 0.261 259 G HA3 -0.266 3.694 3.960 0.000 0.000 0.261 259 G C -0.117 174.758 174.900 -0.042 0.000 1.000 259 G CA 0.865 45.956 45.100 -0.016 0.000 0.718 259 G HN 0.680 nan 8.290 nan 0.000 0.519 260 D N -0.570 119.819 120.400 -0.019 0.000 3.018 260 D HA 0.600 5.241 4.640 0.000 0.000 0.331 260 D C 0.551 176.835 176.300 -0.026 0.000 1.334 260 D CA 0.072 54.063 54.000 -0.014 0.000 0.900 260 D CB 0.316 41.114 40.800 -0.003 0.000 1.059 260 D HN 0.707 nan 8.370 nan 0.000 0.498 261 A N 1.060 123.826 122.820 -0.090 0.000 2.327 261 A HA 0.487 4.807 4.320 0.000 0.000 0.283 261 A C 0.731 178.192 177.584 -0.206 0.000 1.127 261 A CA -0.766 51.062 52.037 -0.349 0.000 0.810 261 A CB 0.245 18.726 19.000 -0.864 0.000 1.066 261 A HN 0.565 nan 8.150 nan 0.000 0.492 262 N N 0.253 118.889 118.700 -0.106 0.000 2.240 262 N HA 0.333 5.073 4.740 0.000 0.000 0.240 262 N C -1.220 174.478 175.510 0.312 0.000 1.277 262 N CA -0.270 52.982 53.050 0.337 0.000 0.873 262 N CB 1.071 39.769 38.487 0.350 0.000 1.222 262 N HN 0.218 nan 8.380 nan 0.000 0.507 263 V N 1.597 121.496 119.914 -0.025 0.000 2.663 263 V HA 0.334 4.454 4.120 0.000 0.000 0.286 263 V C -1.652 174.357 176.094 -0.142 0.000 1.085 263 V CA -0.603 61.764 62.300 0.111 0.000 0.916 263 V CB 0.722 32.567 31.823 0.037 0.000 1.039 263 V HN 0.112 nan 8.190 nan 0.000 0.453 264 F N 3.733 123.735 119.950 0.088 0.000 2.325 264 F HA 0.505 5.032 4.527 0.000 0.000 0.369 264 F C 0.306 176.041 175.800 -0.109 0.000 1.095 264 F CA -0.967 56.957 58.000 -0.127 0.000 1.082 264 F CB 1.578 40.374 39.000 -0.340 0.000 1.289 264 F HN 0.201 nan 8.300 nan 0.000 0.462 265 V N 4.834 124.743 119.914 -0.008 0.000 2.415 265 V HA 0.081 4.201 4.120 0.000 0.000 0.267 265 V C 0.155 176.230 176.094 -0.032 0.000 1.042 265 V CA -0.391 61.942 62.300 0.055 0.000 1.000 265 V CB -0.521 31.298 31.823 -0.006 0.000 1.015 265 V HN 0.341 nan 8.190 nan 0.000 0.478 266 F N 7.668 127.587 119.950 -0.052 0.000 2.418 266 F HA 0.329 4.856 4.527 0.000 0.000 0.341 266 F C -0.565 175.211 175.800 -0.041 0.000 1.120 266 F CA -2.039 55.922 58.000 -0.065 0.000 1.232 266 F CB 0.535 39.481 39.000 -0.088 0.000 1.175 266 F HN 0.350 nan 8.300 nan 0.000 0.569 267 P HA -0.026 nan 4.420 nan 0.000 0.229 267 P C -0.250 177.090 177.300 0.067 0.000 1.160 267 P CA 0.814 63.938 63.100 0.039 0.000 0.777 267 P CB 0.473 32.166 31.700 -0.012 0.000 0.814 268 S N -2.003 113.761 115.700 0.106 0.000 2.615 268 S HA 0.254 4.724 4.470 0.000 0.000 0.269 268 S C 0.320 174.962 174.600 0.070 0.000 1.161 268 S CA -0.775 57.471 58.200 0.077 0.000 0.817 268 S CB 0.749 63.988 63.200 0.065 0.000 1.131 268 S HN -0.110 nan 8.310 nan 0.000 0.467 269 L N 1.400 122.646 121.223 0.038 0.000 2.141 269 L HA 0.194 4.534 4.340 0.000 0.000 0.209 269 L C 2.268 179.131 176.870 -0.012 0.000 1.094 269 L CA 1.893 56.738 54.840 0.009 0.000 0.763 269 L CB -1.005 41.063 42.059 0.015 0.000 0.908 269 L HN 0.884 nan 8.230 nan 0.000 0.437 270 E N -0.403 119.801 120.200 0.008 0.000 2.077 270 E HA -0.203 4.147 4.350 0.000 0.000 0.193 270 E C 2.148 178.744 176.600 -0.008 0.000 0.989 270 E CA 1.143 57.541 56.400 -0.003 0.000 0.800 270 E CB -0.259 29.449 29.700 0.013 0.000 0.746 270 E HN 0.661 nan 8.360 nan 0.000 0.452 271 A N 1.239 124.087 122.820 0.048 0.000 1.854 271 A HA -0.041 4.279 4.320 0.000 0.000 0.214 271 A C 2.476 180.078 177.584 0.031 0.000 1.192 271 A CA 1.542 53.656 52.037 0.128 0.000 0.611 271 A CB -1.181 17.969 19.000 0.250 0.000 0.832 271 A HN 0.345 nan 8.150 nan 0.000 0.442 272 G N -0.029 108.695 108.800 -0.128 0.000 2.440 272 G HA2 -0.337 3.623 3.960 0.000 0.000 0.218 272 G HA3 -0.337 3.623 3.960 0.000 0.000 0.218 272 G C 1.597 176.143 174.900 -0.589 0.000 1.154 272 G CA 1.205 45.830 45.100 -0.792 0.000 0.767 272 G HN 0.584 nan 8.290 nan 0.000 0.552 273 N N 0.674 119.206 118.700 -0.279 0.000 2.092 273 N HA -0.053 4.688 4.740 0.000 0.000 0.189 273 N C 2.426 177.726 175.510 -0.349 0.000 1.040 273 N CA 1.160 54.082 53.050 -0.212 0.000 0.845 273 N CB -0.179 38.244 38.487 -0.108 0.000 1.017 273 N HN 0.338 nan 8.380 nan 0.000 0.426 274 I N 1.011 121.429 120.570 -0.253 0.000 2.335 274 I HA -0.183 3.987 4.170 0.000 0.000 0.251 274 I C 2.484 178.437 176.117 -0.273 0.000 1.129 274 I CA 1.057 62.211 61.300 -0.244 0.000 1.402 274 I CB -0.797 37.120 38.000 -0.138 0.000 1.069 274 I HN 0.221 nan 8.210 nan 0.000 0.424 275 G N 1.585 110.225 108.800 -0.266 0.000 2.552 275 G HA2 -0.347 3.613 3.960 0.000 0.000 0.216 275 G HA3 -0.347 3.613 3.960 0.000 0.000 0.216 275 G C 1.571 176.385 174.900 -0.144 0.000 1.240 275 G CA 1.218 46.205 45.100 -0.188 0.000 0.796 275 G HN 0.530 nan 8.290 nan 0.000 0.568 276 Y N 1.367 121.532 120.300 -0.225 0.000 2.193 276 Y HA -0.037 4.513 4.550 0.000 0.000 0.285 276 Y C 2.546 178.338 175.900 -0.180 0.000 1.166 276 Y CA 1.950 59.955 58.100 -0.159 0.000 1.181 276 Y CB -0.398 37.787 38.460 -0.459 0.000 0.976 276 Y HN 0.168 nan 8.280 nan 0.000 0.520 277 K N 0.350 120.149 120.400 -1.003 0.000 2.057 277 K HA -0.098 4.222 4.320 0.000 0.000 0.206 277 K C 2.052 178.465 176.600 -0.312 0.000 1.050 277 K CA 1.486 57.317 56.287 -0.760 0.000 0.935 277 K CB -0.150 31.895 32.500 -0.758 0.000 0.715 277 K HN 0.348 nan 8.250 nan 0.000 0.439 278 I N 1.173 121.594 120.570 -0.247 0.000 2.202 278 I HA -0.210 3.960 4.170 0.000 0.000 0.242 278 I C 2.498 178.555 176.117 -0.099 0.000 1.091 278 I CA 1.118 62.330 61.300 -0.147 0.000 1.368 278 I CB -1.082 36.833 38.000 -0.143 0.000 1.058 278 I HN 0.105 nan 8.210 nan 0.000 0.410 279 A N 0.234 122.988 122.820 -0.110 0.000 1.978 279 A HA -0.283 4.037 4.320 0.000 0.000 0.220 279 A C 2.322 179.919 177.584 0.021 0.000 1.170 279 A CA 2.132 54.109 52.037 -0.100 0.000 0.636 279 A CB -0.641 18.266 19.000 -0.154 0.000 0.810 279 A HN 0.619 nan 8.150 nan 0.000 0.448 280 Q N -1.302 118.512 119.800 0.023 0.000 1.990 280 Q HA -0.125 4.215 4.340 0.000 0.000 0.195 280 Q C 2.203 178.249 176.000 0.076 0.000 0.977 280 Q CA 1.021 56.885 55.803 0.101 0.000 0.828 280 Q CB -0.122 28.685 28.738 0.114 0.000 0.896 280 Q HN 0.390 nan 8.270 nan 0.000 0.447 281 R N 0.254 120.763 120.500 0.016 0.000 2.120 281 R HA 0.023 4.363 4.340 0.000 0.000 0.234 281 R C 2.103 178.416 176.300 0.021 0.000 1.123 281 R CA 1.204 57.311 56.100 0.011 0.000 0.975 281 R CB -0.306 29.981 30.300 -0.021 0.000 0.866 281 R HN 0.366 nan 8.270 nan 0.000 0.446 282 L N -2.212 119.022 121.223 0.019 0.000 2.269 282 L HA 0.192 4.532 4.340 0.000 0.000 0.200 282 L C 1.959 178.876 176.870 0.078 0.000 1.069 282 L CA 1.029 55.888 54.840 0.031 0.000 0.804 282 L CB -0.489 41.574 42.059 0.006 0.000 0.987 282 L HN 0.292 nan 8.230 nan 0.000 0.468 283 G N -0.613 108.263 108.800 0.127 0.000 2.848 283 G HA2 -0.130 3.830 3.960 0.000 0.000 0.208 283 G HA3 -0.130 3.830 3.960 0.000 0.000 0.208 283 G C 0.428 175.509 174.900 0.303 0.000 1.152 283 G CA -0.195 45.069 45.100 0.273 0.000 0.789 283 G HN 0.496 nan 8.290 nan 0.000 0.531 284 N N -0.665 118.136 118.700 0.169 0.000 2.714 284 N HA -0.166 4.574 4.740 0.000 0.000 0.252 284 N C -0.708 174.829 175.510 0.045 0.000 1.014 284 N CA 0.926 54.026 53.050 0.082 0.000 0.735 284 N CB -1.316 37.180 38.487 0.015 0.000 0.924 284 N HN 0.321 nan 8.380 nan 0.000 0.540 285 F N 0.898 120.851 119.950 0.004 0.000 2.425 285 F HA 0.265 4.792 4.527 0.000 0.000 0.331 285 F C 1.269 177.063 175.800 -0.010 0.000 1.085 285 F CA -0.672 57.321 58.000 -0.011 0.000 1.028 285 F CB 1.005 39.986 39.000 -0.031 0.000 1.177 285 F HN -0.103 nan 8.300 nan 0.000 0.487 286 E N 1.791 122.070 120.200 0.132 0.000 2.259 286 E HA 0.510 4.860 4.350 0.000 0.000 0.281 286 E C -0.877 175.781 176.600 0.096 0.000 1.037 286 E CA -0.523 55.928 56.400 0.084 0.000 0.854 286 E CB 1.128 30.842 29.700 0.023 0.000 1.051 286 E HN 0.542 nan 8.360 nan 0.000 0.409 287 A N 3.549 126.438 122.820 0.116 0.000 2.273 287 A HA 0.329 4.649 4.320 0.000 0.000 0.315 287 A C -0.361 177.265 177.584 0.069 0.000 1.256 287 A CA -0.654 51.454 52.037 0.119 0.000 0.851 287 A CB 0.894 20.054 19.000 0.267 0.000 1.172 287 A HN 0.447 nan 8.150 nan 0.000 0.508 288 V N 3.432 123.328 119.914 -0.029 0.000 2.455 288 V HA 0.375 4.495 4.120 0.000 0.000 0.273 288 V C 1.490 177.356 176.094 -0.379 0.000 1.045 288 V CA 0.575 62.826 62.300 -0.082 0.000 0.976 288 V CB 0.795 32.575 31.823 -0.071 0.000 0.993 288 V HN 1.134 nan 8.190 nan 0.000 0.475 289 G N 7.705 116.291 108.800 -0.358 0.000 2.825 289 G HA2 0.082 4.043 3.960 0.000 0.000 0.241 289 G HA3 0.082 4.043 3.960 0.000 0.000 0.241 289 G C -2.197 172.064 174.900 -1.064 0.000 1.239 289 G CA -0.633 44.092 45.100 -0.625 0.000 0.859 289 G HN 0.639 nan 8.290 nan 0.000 0.598 290 P HA 0.058 nan 4.420 nan 0.000 0.262 290 P C -0.409 176.684 177.300 -0.345 0.000 1.182 290 P CA 0.684 63.374 63.100 -0.684 0.000 0.761 290 P CB 0.556 32.139 31.700 -0.194 0.000 0.795 291 I N 4.286 124.710 120.570 -0.243 0.000 2.411 291 I HA 0.242 4.412 4.170 0.000 0.000 0.284 291 I C 0.873 176.975 176.117 -0.024 0.000 1.012 291 I CA -1.018 60.227 61.300 -0.091 0.000 1.119 291 I CB 1.310 39.293 38.000 -0.029 0.000 1.261 291 I HN 0.160 nan 8.210 nan 0.000 0.448 292 L N 6.414 127.625 121.223 -0.020 0.000 2.476 292 L HA 0.288 4.628 4.340 0.000 0.000 0.255 292 L C 0.142 177.022 176.870 0.016 0.000 1.218 292 L CA -0.066 54.774 54.840 -0.000 0.000 0.819 292 L CB 0.498 42.548 42.059 -0.016 0.000 1.119 292 L HN 0.649 nan 8.230 nan 0.000 0.485 293 Q N -0.477 119.336 119.800 0.022 0.000 2.578 293 Q HA 0.501 4.841 4.340 0.000 0.000 0.284 293 Q C -0.018 175.995 176.000 0.022 0.000 0.960 293 Q CA -0.339 55.482 55.803 0.029 0.000 0.809 293 Q CB 1.796 30.564 28.738 0.050 0.000 1.462 293 Q HN 0.732 nan 8.270 nan 0.000 0.392 294 G N 0.265 109.077 108.800 0.020 0.000 2.175 294 G HA2 -0.226 3.734 3.960 0.000 0.000 0.244 294 G HA3 -0.226 3.734 3.960 0.000 0.000 0.244 294 G C -0.133 174.773 174.900 0.009 0.000 0.982 294 G CA 0.263 45.373 45.100 0.016 0.000 0.641 294 G HN 0.443 nan 8.290 nan 0.000 0.527 295 L N 0.249 121.474 121.223 0.003 0.000 2.456 295 L HA 0.388 4.728 4.340 0.000 0.000 0.257 295 L C 1.641 178.514 176.870 0.004 0.000 1.162 295 L CA -0.990 53.849 54.840 -0.002 0.000 0.808 295 L CB 0.335 42.386 42.059 -0.014 0.000 1.136 295 L HN -0.051 nan 8.230 nan 0.000 0.466 296 N N 0.754 119.461 118.700 0.011 0.000 2.244 296 N HA -0.020 4.721 4.740 0.000 0.000 0.183 296 N C -0.140 175.380 175.510 0.016 0.000 1.016 296 N CA 1.390 54.453 53.050 0.023 0.000 0.866 296 N CB 0.053 38.570 38.487 0.050 0.000 0.980 296 N HN 0.447 nan 8.380 nan 0.000 0.430 297 M N -0.382 119.223 119.600 0.009 0.000 2.386 297 M HA 0.354 4.834 4.480 0.000 0.000 0.293 297 M C -2.654 173.628 176.300 -0.030 0.000 1.120 297 M CA -1.773 53.523 55.300 -0.007 0.000 0.909 297 M CB 2.868 35.470 32.600 0.005 0.000 1.661 297 M HN -0.300 nan 8.290 nan 0.000 0.452 298 P HA 0.093 nan 4.420 nan 0.000 0.260 298 P C -1.248 176.002 177.300 -0.083 0.000 1.172 298 P CA 0.040 63.105 63.100 -0.059 0.000 0.760 298 P CB 0.288 31.947 31.700 -0.068 0.000 0.773 299 V N 4.725 124.590 119.914 -0.081 0.000 2.851 299 V HA 0.466 4.586 4.120 0.000 0.000 0.307 299 V C -0.449 175.591 176.094 -0.090 0.000 1.129 299 V CA -0.544 61.696 62.300 -0.101 0.000 0.932 299 V CB 2.447 34.213 31.823 -0.095 0.000 1.024 299 V HN 0.498 nan 8.190 nan 0.000 0.426 300 N N 1.733 120.369 118.700 -0.107 0.000 2.308 300 N HA 0.358 5.098 4.740 0.000 0.000 0.283 300 N C -1.745 173.716 175.510 -0.080 0.000 1.105 300 N CA -0.544 52.454 53.050 -0.087 0.000 0.840 300 N CB 2.992 41.429 38.487 -0.084 0.000 1.633 300 N HN 0.880 nan 8.380 nan 0.000 0.476 301 D N 1.539 121.903 120.400 -0.061 0.000 2.329 301 D HA 0.388 5.028 4.640 0.000 0.000 0.232 301 D C -0.314 175.967 176.300 -0.031 0.000 1.088 301 D CA -0.325 53.653 54.000 -0.037 0.000 0.835 301 D CB 0.803 41.591 40.800 -0.020 0.000 1.078 301 D HN 0.277 nan 8.370 nan 0.000 0.495 302 L N 2.252 123.471 121.223 -0.008 0.000 2.439 302 L HA 0.303 4.643 4.340 0.000 0.000 0.261 302 L C 0.787 177.670 176.870 0.022 0.000 1.153 302 L CA -0.654 54.190 54.840 0.006 0.000 0.808 302 L CB 1.340 43.418 42.059 0.032 0.000 1.126 302 L HN 0.382 nan 8.230 nan 0.000 0.460 303 S N 0.805 116.520 115.700 0.026 0.000 2.584 303 S HA 0.307 4.777 4.470 0.000 0.000 0.273 303 S C 0.115 174.742 174.600 0.044 0.000 1.311 303 S CA -0.618 57.607 58.200 0.042 0.000 1.034 303 S CB 0.832 64.064 63.200 0.054 0.000 0.939 303 S HN 0.495 nan 8.310 nan 0.000 0.513 304 R N 1.975 122.502 120.500 0.045 0.000 2.863 304 R HA 0.375 4.715 4.340 0.000 0.000 0.273 304 R C 1.313 177.633 176.300 0.033 0.000 1.057 304 R CA 1.333 57.454 56.100 0.035 0.000 1.191 304 R CB -0.259 30.058 30.300 0.029 0.000 1.104 304 R HN 1.030 nan 8.270 nan 0.000 0.519 305 G N 0.898 109.713 108.800 0.025 0.000 2.421 305 G HA2 -0.317 3.643 3.960 0.000 0.000 0.300 305 G HA3 -0.317 3.643 3.960 0.000 0.000 0.300 305 G C 0.461 175.380 174.900 0.032 0.000 0.974 305 G CA 0.535 45.650 45.100 0.025 0.000 1.062 305 G HN 0.768 nan 8.290 nan 0.000 0.514 306 C N -1.286 118.034 119.300 0.033 0.000 2.372 306 C HA 0.846 5.306 4.460 0.000 0.000 0.352 306 C C 0.745 175.754 174.990 0.032 0.000 2.624 306 C CA -1.048 57.992 59.018 0.037 0.000 1.817 306 C CB 1.234 28.998 27.740 0.039 0.000 2.051 306 C HN 0.663 nan 8.230 nan 0.000 0.412 307 N N -0.549 118.170 118.700 0.033 0.000 2.272 307 N HA 0.433 5.173 4.740 0.000 0.000 0.305 307 N C 0.672 176.198 175.510 0.026 0.000 1.103 307 N CA 0.248 53.313 53.050 0.026 0.000 0.791 307 N CB 2.273 40.776 38.487 0.027 0.000 1.356 307 N HN 0.895 nan 8.380 nan 0.000 0.486 308 A N 2.329 125.159 122.820 0.016 0.000 1.940 308 A HA -0.157 4.163 4.320 0.000 0.000 0.219 308 A C 1.728 179.330 177.584 0.029 0.000 1.176 308 A CA 1.517 53.564 52.037 0.017 0.000 0.631 308 A CB -0.477 18.523 19.000 -0.001 0.000 0.814 308 A HN 0.884 nan 8.150 nan 0.000 0.446 309 E N -0.475 119.728 120.200 0.004 0.000 2.208 309 E HA -0.177 4.173 4.350 0.000 0.000 0.193 309 E C 1.012 177.621 176.600 0.016 0.000 0.988 309 E CA 0.876 57.268 56.400 -0.013 0.000 0.828 309 E CB -0.098 29.561 29.700 -0.068 0.000 0.763 309 E HN 0.532 nan 8.360 nan 0.000 0.478 310 D N 0.207 120.619 120.400 0.020 0.000 2.097 310 D HA -0.147 4.493 4.640 0.000 0.000 0.195 310 D C 2.067 178.384 176.300 0.029 0.000 0.989 310 D CA 1.115 55.126 54.000 0.019 0.000 0.827 310 D CB -0.067 40.753 40.800 0.034 0.000 0.966 310 D HN 0.110 nan 8.370 nan 0.000 0.456 311 V N 0.700 120.652 119.914 0.063 0.000 2.332 311 V HA -0.284 3.837 4.120 0.000 0.000 0.248 311 V C 2.241 178.400 176.094 0.109 0.000 1.055 311 V CA 1.523 63.884 62.300 0.102 0.000 1.038 311 V CB -0.834 31.058 31.823 0.116 0.000 0.651 311 V HN 0.184 nan 8.190 nan 0.000 0.450 312 Y N 1.997 122.274 120.300 -0.038 0.000 2.081 312 Y HA -0.286 4.264 4.550 0.000 0.000 0.280 312 Y C 2.667 178.483 175.900 -0.140 0.000 1.163 312 Y CA 2.317 60.372 58.100 -0.074 0.000 1.135 312 Y CB -0.289 38.103 38.460 -0.114 0.000 0.970 312 Y HN 0.287 nan 8.280 nan 0.000 0.498 313 N N 0.409 119.089 118.700 -0.034 0.000 2.120 313 N HA -0.210 4.530 4.740 0.000 0.000 0.188 313 N C 2.046 177.442 175.510 -0.190 0.000 1.024 313 N CA 1.450 54.282 53.050 -0.363 0.000 0.852 313 N CB -0.684 37.248 38.487 -0.924 0.000 1.003 313 N HN 0.425 nan 8.380 nan 0.000 0.424 314 L N 0.960 122.135 121.223 -0.079 0.000 2.079 314 L HA -0.156 4.184 4.340 0.000 0.000 0.210 314 L C 2.246 179.077 176.870 -0.065 0.000 1.081 314 L CA 1.120 55.941 54.840 -0.031 0.000 0.752 314 L CB -0.386 41.659 42.059 -0.023 0.000 0.896 314 L HN 0.124 nan 8.230 nan 0.000 0.433 315 A N -0.171 122.603 122.820 -0.076 0.000 1.902 315 A HA -0.209 4.111 4.320 0.000 0.000 0.217 315 A C 2.163 179.666 177.584 -0.134 0.000 1.181 315 A CA 1.372 53.352 52.037 -0.096 0.000 0.623 315 A CB -0.615 18.391 19.000 0.011 0.000 0.818 315 A HN 0.431 nan 8.150 nan 0.000 0.443 316 L N -1.187 119.931 121.223 -0.174 0.000 2.046 316 L HA -0.201 4.139 4.340 0.000 0.000 0.208 316 L C 2.471 179.297 176.870 -0.074 0.000 1.077 316 L CA 1.185 55.943 54.840 -0.137 0.000 0.747 316 L CB -0.491 41.496 42.059 -0.120 0.000 0.896 316 L HN 0.319 nan 8.230 nan 0.000 0.432 317 I N -0.428 120.125 120.570 -0.028 0.000 2.163 317 I HA -0.260 3.911 4.170 0.000 0.000 0.240 317 I C 2.530 178.615 176.117 -0.054 0.000 1.081 317 I CA 1.671 62.962 61.300 -0.015 0.000 1.353 317 I CB -0.569 37.494 38.000 0.105 0.000 1.054 317 I HN 0.171 nan 8.210 nan 0.000 0.407 318 T N 0.519 115.034 114.554 -0.065 0.000 2.720 318 T HA -0.218 4.132 4.350 0.000 0.000 0.268 318 T C 2.006 176.651 174.700 -0.092 0.000 1.037 318 T CA 1.497 63.544 62.100 -0.088 0.000 1.144 318 T CB -0.559 68.227 68.868 -0.136 0.000 0.864 318 T HN 0.448 nan 8.240 nan 0.000 0.444 319 A N 1.393 124.155 122.820 -0.096 0.000 1.930 319 A HA 0.215 4.535 4.320 0.000 0.000 0.217 319 A C 2.670 180.208 177.584 -0.076 0.000 1.175 319 A CA 1.720 53.705 52.037 -0.086 0.000 0.627 319 A CB -1.094 17.855 19.000 -0.086 0.000 0.815 319 A HN 0.511 nan 8.150 nan 0.000 0.443 320 A N -0.466 122.303 122.820 -0.085 0.000 1.877 320 A HA -0.242 4.078 4.320 0.000 0.000 0.216 320 A C 2.101 179.638 177.584 -0.077 0.000 1.186 320 A CA 1.674 53.655 52.037 -0.093 0.000 0.620 320 A CB -0.693 18.221 19.000 -0.143 0.000 0.822 320 A HN 0.640 nan 8.150 nan 0.000 0.443 321 Q N -0.680 119.078 119.800 -0.069 0.000 2.197 321 Q HA -0.177 4.163 4.340 0.000 0.000 0.207 321 Q C 2.370 178.345 176.000 -0.041 0.000 0.984 321 Q CA 1.380 57.156 55.803 -0.046 0.000 0.869 321 Q CB -0.401 28.317 28.738 -0.034 0.000 0.906 321 Q HN 0.719 nan 8.270 nan 0.000 0.426 322 A N 0.964 123.755 122.820 -0.049 0.000 1.854 322 A HA -0.029 4.291 4.320 0.000 0.000 0.214 322 A C 1.335 178.896 177.584 -0.037 0.000 1.192 322 A CA 0.354 52.365 52.037 -0.044 0.000 0.611 322 A CB -0.642 18.326 19.000 -0.053 0.000 0.832 322 A HN 0.212 nan 8.150 nan 0.000 0.442 323 L N 0.000 121.198 121.223 -0.041 0.000 2.949 323 L HA 0.000 4.340 4.340 0.000 0.000 0.249 323 L CA 0.000 54.819 54.840 -0.035 0.000 0.813 323 L CB 0.000 42.035 42.059 -0.040 0.000 0.961 323 L HN 0.000 nan 8.230 nan 0.000 0.502