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 2e49_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVVVIGAGV IGLSTALCIH ERYHSVLQPL DIKVYADRFT PLTTTDVAAG DATA SEQUENCE LWQPYLSDPN NPQEADWSQQ TFDYLLSHVH SPNAENLGLF LISGYNLFHE DATA SEQUENCE AIPDPSWKDT VLGFRKLTPR ELDMFPDYGY GWFHTSLILE GKNYLQWLTE DATA SEQUENCE RLTERGVKFF QRKVESFEEV AREGADVIVN CTGVWAGALQ RDPLLQPGRG DATA SEQUENCE QIMKVDAPWM KHFILTHDPE RGIYNSPYII PGTQTVTLGG IFQLGNWSEL DATA SEQUENCE NNIQDHNTIW EGCCRLEPTL KNARIIGERT GFRPVRPQIR LEREQLRTGP DATA SEQUENCE SNTEVIHNYG HGGYGLTIHW GCALEAAKLF GRILEEKKLS 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 0.000 176.332 176.300 0.054 0.000 1.140 1 M CA 0.000 55.315 55.300 0.026 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 R N 1.399 121.926 120.500 0.045 0.000 2.312 2 R HA 0.862 5.202 4.340 -0.000 0.000 0.311 2 R C -1.006 175.327 176.300 0.054 0.000 1.004 2 R CA -0.346 55.780 56.100 0.043 0.000 0.902 2 R CB 1.536 31.851 30.300 0.025 0.000 1.073 2 R HN 0.458 nan 8.270 nan 0.000 0.457 3 V N 3.716 123.652 119.914 0.036 0.000 2.459 3 V HA 0.509 4.629 4.120 -0.000 0.000 0.295 3 V C -0.541 175.518 176.094 -0.058 0.000 1.029 3 V CA -0.867 61.440 62.300 0.011 0.000 0.874 3 V CB 1.914 33.711 31.823 -0.044 0.000 0.985 3 V HN 0.401 nan 8.190 nan 0.000 0.438 4 V N 5.092 124.959 119.914 -0.078 0.000 2.443 4 V HA 0.460 4.580 4.120 -0.000 0.000 0.293 4 V C -0.283 175.731 176.094 -0.133 0.000 1.021 4 V CA -0.558 61.628 62.300 -0.190 0.000 0.848 4 V CB 1.978 33.639 31.823 -0.269 0.000 0.998 4 V HN 0.663 nan 8.190 nan 0.000 0.424 5 V N 6.110 125.943 119.914 -0.134 0.000 2.472 5 V HA 0.560 4.680 4.120 -0.000 0.000 0.290 5 V C -0.091 175.989 176.094 -0.024 0.000 1.037 5 V CA -0.546 61.731 62.300 -0.037 0.000 0.908 5 V CB 1.624 33.451 31.823 0.008 0.000 0.985 5 V HN 0.757 nan 8.190 nan 0.000 0.454 6 I N 1.787 122.378 120.570 0.036 0.000 2.389 6 I HA 0.905 5.075 4.170 -0.000 0.000 0.288 6 I C 0.389 176.546 176.117 0.067 0.000 0.999 6 I CA -0.658 60.680 61.300 0.063 0.000 1.129 6 I CB 1.456 39.495 38.000 0.065 0.000 1.288 6 I HN 0.858 nan 8.210 nan 0.000 0.444 7 G N 4.007 112.832 108.800 0.042 0.000 3.435 7 G HA2 0.181 4.141 3.960 -0.000 0.000 0.683 7 G HA3 0.181 4.141 3.960 -0.000 0.000 0.683 7 G C -0.270 174.642 174.900 0.020 0.000 1.189 7 G CA -0.375 44.734 45.100 0.014 0.000 1.069 7 G HN 1.155 nan 8.290 nan 0.000 0.508 8 A N 1.736 124.511 122.820 -0.075 0.000 2.929 8 A HA 0.728 5.048 4.320 -0.000 0.000 0.279 8 A C 1.459 179.044 177.584 0.002 0.000 1.418 8 A CA 1.087 53.120 52.037 -0.006 0.000 1.035 8 A CB -0.289 18.735 19.000 0.041 0.000 1.047 8 A HN 2.012 nan 8.150 nan 0.000 0.609 9 G N -1.511 107.308 108.800 0.032 0.000 2.563 9 G HA2 0.328 4.288 3.960 -0.000 0.000 0.283 9 G HA3 0.328 4.288 3.960 -0.000 0.000 0.283 9 G C 1.140 176.068 174.900 0.047 0.000 1.309 9 G CA 0.277 45.408 45.100 0.052 0.000 1.022 9 G HN 0.451 nan 8.290 nan 0.000 0.501 10 V N 0.041 119.983 119.914 0.046 0.000 2.332 10 V HA -0.151 3.969 4.120 -0.000 0.000 0.248 10 V C 2.593 178.742 176.094 0.091 0.000 1.055 10 V CA 1.584 63.918 62.300 0.056 0.000 1.038 10 V CB -0.543 31.296 31.823 0.026 0.000 0.651 10 V HN 0.537 nan 8.190 nan 0.000 0.450 11 I N 0.854 121.449 120.570 0.042 0.000 2.133 11 I HA -0.084 4.086 4.170 -0.000 0.000 0.238 11 I C 2.735 178.894 176.117 0.069 0.000 1.074 11 I CA 1.786 63.098 61.300 0.020 0.000 1.342 11 I CB -2.276 35.697 38.000 -0.046 0.000 1.053 11 I HN 0.390 nan 8.210 nan 0.000 0.404 12 G N 1.799 110.647 108.800 0.080 0.000 2.679 12 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 12 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 12 G C 1.781 176.731 174.900 0.083 0.000 1.267 12 G CA 0.826 45.976 45.100 0.084 0.000 0.799 12 G HN 0.312 nan 8.290 nan 0.000 0.606 13 L N 1.340 122.613 121.223 0.084 0.000 2.051 13 L HA -0.214 4.126 4.340 -0.000 0.000 0.214 13 L C 3.373 180.288 176.870 0.075 0.000 1.076 13 L CA 2.034 56.920 54.840 0.076 0.000 0.758 13 L CB -0.635 41.432 42.059 0.013 0.000 0.890 13 L HN 0.543 nan 8.230 nan 0.000 0.433 14 S N -1.815 113.968 115.700 0.138 0.000 2.371 14 S HA -0.140 4.330 4.470 -0.000 0.000 0.224 14 S C 1.905 176.551 174.600 0.075 0.000 1.029 14 S CA 1.390 59.742 58.200 0.253 0.000 0.978 14 S CB -0.562 62.978 63.200 0.567 0.000 0.833 14 S HN 0.346 nan 8.310 nan 0.000 0.466 15 T N 2.993 117.558 114.554 0.019 0.000 2.701 15 T HA 0.138 4.488 4.350 -0.000 0.000 0.263 15 T C 2.229 176.889 174.700 -0.068 0.000 1.040 15 T CA 1.381 63.441 62.100 -0.067 0.000 1.147 15 T CB -1.019 67.821 68.868 -0.046 0.000 0.865 15 T HN 0.616 nan 8.240 nan 0.000 0.426 16 A N 0.920 123.723 122.820 -0.028 0.000 2.148 16 A HA -0.064 4.256 4.320 -0.000 0.000 0.222 16 A C 2.195 179.750 177.584 -0.049 0.000 1.161 16 A CA 1.375 53.388 52.037 -0.041 0.000 0.662 16 A CB -0.763 18.247 19.000 0.017 0.000 0.799 16 A HN 0.547 nan 8.150 nan 0.000 0.466 17 L N -2.268 118.935 121.223 -0.033 0.000 2.463 17 L HA 0.049 4.389 4.340 -0.000 0.000 0.219 17 L C 2.020 178.881 176.870 -0.015 0.000 1.088 17 L CA 1.004 55.822 54.840 -0.038 0.000 0.849 17 L CB 0.027 42.073 42.059 -0.022 0.000 1.012 17 L HN 0.341 nan 8.230 nan 0.000 0.468 18 C N -0.259 118.999 119.300 -0.070 0.000 2.507 18 C HA 0.114 4.574 4.460 -0.000 0.000 0.280 18 C C 2.507 177.467 174.990 -0.050 0.000 1.345 18 C CA 0.055 59.011 59.018 -0.104 0.000 1.736 18 C CB -0.522 27.057 27.740 -0.269 0.000 2.060 18 C HN 0.541 nan 8.230 nan 0.000 0.498 19 I N 0.796 121.323 120.570 -0.071 0.000 2.248 19 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 19 I C 2.728 178.856 176.117 0.018 0.000 1.107 19 I CA 1.727 62.962 61.300 -0.107 0.000 1.373 19 I CB -0.532 37.189 38.000 -0.464 0.000 1.055 19 I HN 0.566 nan 8.210 nan 0.000 0.418 20 H N 1.013 120.031 119.070 -0.086 0.000 2.273 20 H HA -0.088 4.468 4.556 -0.000 0.000 0.311 20 H C 1.927 177.222 175.328 -0.055 0.000 1.057 20 H CA 1.589 57.609 56.048 -0.047 0.000 1.360 20 H CB -0.207 29.489 29.762 -0.110 0.000 1.414 20 H HN 0.256 nan 8.280 nan 0.000 0.516 21 E N 0.103 120.436 120.200 0.221 0.000 2.339 21 E HA -0.179 4.171 4.350 -0.000 0.000 0.201 21 E C 1.800 178.403 176.600 0.004 0.000 1.015 21 E CA 0.660 57.101 56.400 0.069 0.000 0.841 21 E CB 0.152 29.897 29.700 0.075 0.000 0.754 21 E HN 0.222 nan 8.360 nan 0.000 0.508 22 R N -1.318 119.156 120.500 -0.044 0.000 2.543 22 R HA 0.052 4.392 4.340 -0.000 0.000 0.323 22 R C -0.178 175.837 176.300 -0.475 0.000 1.002 22 R CA 0.099 56.057 56.100 -0.237 0.000 1.106 22 R CB 0.638 30.719 30.300 -0.364 0.000 1.280 22 R HN 0.175 nan 8.270 nan 0.000 0.549 23 Y N -2.127 118.241 120.300 0.113 0.000 2.580 23 Y HA 0.011 4.561 4.550 0.000 0.000 0.290 23 Y C 1.480 177.405 175.900 0.042 0.000 0.981 23 Y CA -0.052 58.106 58.100 0.097 0.000 1.120 23 Y CB -0.107 38.455 38.460 0.171 0.000 1.415 23 Y HN 0.270 nan 8.280 nan 0.000 0.588 24 H N -1.212 117.798 119.070 -0.100 0.000 2.492 24 H HA -0.134 4.422 4.556 -0.000 0.000 0.296 24 H C 1.790 177.066 175.328 -0.088 0.000 1.095 24 H CA 1.593 57.505 56.048 -0.228 0.000 1.281 24 H CB -0.118 29.253 29.762 -0.653 0.000 1.374 24 H HN 0.175 nan 8.280 nan 0.000 0.545 25 S N 0.595 115.984 115.700 -0.518 0.000 2.446 25 S HA -0.044 4.426 4.470 -0.000 0.000 0.225 25 S C 1.930 176.443 174.600 -0.145 0.000 1.016 25 S CA 0.431 58.366 58.200 -0.441 0.000 0.943 25 S CB -0.117 62.855 63.200 -0.381 0.000 0.786 25 S HN 0.426 nan 8.310 nan 0.000 0.508 26 V N -1.382 118.518 119.914 -0.023 0.000 3.650 26 V HA 0.477 4.597 4.120 -0.000 0.000 0.271 26 V C -0.092 176.022 176.094 0.032 0.000 1.281 26 V CA -0.164 62.157 62.300 0.036 0.000 1.120 26 V CB -0.813 31.082 31.823 0.120 0.000 0.856 26 V HN 0.279 nan 8.190 nan 0.000 0.443 27 L N 1.275 122.514 121.223 0.027 0.000 2.388 27 L HA 0.419 4.759 4.340 -0.000 0.000 0.267 27 L C 1.205 178.079 176.870 0.005 0.000 0.995 27 L CA 0.241 55.094 54.840 0.022 0.000 0.864 27 L CB 1.513 43.603 42.059 0.053 0.000 1.216 27 L HN 0.110 nan 8.230 nan 0.000 0.430 28 Q N 3.731 123.528 119.800 -0.005 0.000 2.062 28 Q HA -0.124 4.216 4.340 -0.000 0.000 0.209 28 Q C -0.982 175.023 176.000 0.008 0.000 0.996 28 Q CA 1.535 57.336 55.803 -0.005 0.000 0.859 28 Q CB -0.276 28.459 28.738 -0.005 0.000 0.920 28 Q HN 0.473 nan 8.270 nan 0.000 0.415 29 P HA 0.222 nan 4.420 nan 0.000 0.214 29 P C -1.295 176.026 177.300 0.035 0.000 1.849 29 P CA -0.041 63.072 63.100 0.021 0.000 1.022 29 P CB -0.026 31.682 31.700 0.014 0.000 1.912 30 L N 1.442 122.690 121.223 0.043 0.000 2.255 30 L HA 0.474 4.814 4.340 -0.000 0.000 0.289 30 L C -0.665 176.240 176.870 0.058 0.000 1.046 30 L CA -0.130 54.747 54.840 0.062 0.000 0.816 30 L CB 0.860 42.959 42.059 0.066 0.000 1.197 30 L HN -0.070 nan 8.230 nan 0.000 0.427 31 D N 5.067 125.499 120.400 0.054 0.000 2.454 31 D HA 0.396 5.036 4.640 -0.000 0.000 0.247 31 D C -0.855 175.458 176.300 0.022 0.000 1.129 31 D CA -0.260 53.765 54.000 0.042 0.000 0.877 31 D CB 0.840 41.662 40.800 0.038 0.000 1.082 31 D HN 0.222 nan 8.370 nan 0.000 0.537 32 I N 3.116 123.693 120.570 0.013 0.000 2.392 32 I HA 0.429 4.599 4.170 -0.000 0.000 0.295 32 I C -0.017 176.071 176.117 -0.049 0.000 0.985 32 I CA -0.809 60.471 61.300 -0.033 0.000 1.221 32 I CB 1.183 39.161 38.000 -0.036 0.000 1.366 32 I HN 0.368 nan 8.210 nan 0.000 0.467 33 K N 4.589 124.948 120.400 -0.068 0.000 2.550 33 K HA 0.695 5.015 4.320 -0.000 0.000 0.252 33 K C -1.739 174.809 176.600 -0.087 0.000 0.943 33 K CA -0.822 55.446 56.287 -0.032 0.000 0.806 33 K CB 2.007 34.559 32.500 0.088 0.000 1.289 33 K HN 0.186 nan 8.250 nan 0.000 0.435 34 V N 2.858 122.829 119.914 0.094 0.000 2.435 34 V HA 0.392 4.512 4.120 -0.000 0.000 0.290 34 V C -0.986 175.379 176.094 0.452 0.000 1.030 34 V CA -0.707 61.720 62.300 0.212 0.000 0.881 34 V CB 0.386 32.488 31.823 0.466 0.000 0.983 34 V HN 0.581 nan 8.190 nan 0.000 0.445 35 Y N 2.324 122.790 120.300 0.276 0.000 2.420 35 Y HA 0.851 5.401 4.550 -0.000 0.000 0.334 35 Y C 0.384 176.326 175.900 0.069 0.000 1.094 35 Y CA -1.446 56.800 58.100 0.242 0.000 1.126 35 Y CB 1.813 40.354 38.460 0.136 0.000 1.217 35 Y HN 0.795 nan 8.280 nan 0.000 0.462 36 A N 1.183 124.049 122.820 0.076 0.000 2.594 36 A HA 0.462 4.782 4.320 -0.000 0.000 0.295 36 A C -0.049 177.301 177.584 -0.391 0.000 1.071 36 A CA -0.503 51.301 52.037 -0.388 0.000 0.685 36 A CB 1.338 19.698 19.000 -1.067 0.000 1.285 36 A HN 0.651 nan 8.150 nan 0.000 0.405 37 D N 0.128 120.322 120.400 -0.344 0.000 2.240 37 D HA 0.070 4.710 4.640 -0.000 0.000 0.206 37 D C 0.404 176.528 176.300 -0.294 0.000 0.963 37 D CA 1.153 54.991 54.000 -0.271 0.000 0.863 37 D CB 0.215 40.844 40.800 -0.285 0.000 0.973 37 D HN 0.511 nan 8.370 nan 0.000 0.501 38 R N -0.287 119.978 120.500 -0.392 0.000 2.514 38 R HA 0.413 4.753 4.340 -0.000 0.000 0.296 38 R C -1.246 174.867 176.300 -0.311 0.000 1.012 38 R CA -0.687 55.253 56.100 -0.267 0.000 0.897 38 R CB 1.398 31.573 30.300 -0.208 0.000 1.184 38 R HN -0.072 nan 8.270 nan 0.000 0.440 39 F N 0.477 120.391 119.950 -0.060 0.000 2.518 39 F HA 0.297 4.824 4.527 -0.000 0.000 0.338 39 F C 1.696 177.450 175.800 -0.077 0.000 1.065 39 F CA -0.002 57.945 58.000 -0.089 0.000 1.012 39 F CB 1.420 40.349 39.000 -0.119 0.000 1.297 39 F HN 0.804 nan 8.300 nan 0.000 0.489 40 T N -0.838 113.819 114.554 0.171 0.000 11.002 40 T HA -0.296 4.054 4.350 -0.000 0.000 0.378 40 T C -1.316 173.410 174.700 0.044 0.000 1.487 40 T CA 1.991 64.124 62.100 0.055 0.000 2.214 40 T CB -2.752 66.120 68.868 0.007 0.000 2.641 40 T HN 0.451 nan 8.240 nan 0.000 0.842 41 P HA 0.414 nan 4.420 nan 0.000 0.261 41 P C 1.015 178.335 177.300 0.033 0.000 1.268 41 P CA 0.222 63.341 63.100 0.032 0.000 0.833 41 P CB -0.128 31.586 31.700 0.023 0.000 1.231 42 L N -0.885 120.361 121.223 0.038 0.000 2.910 42 L HA 0.266 4.606 4.340 -0.000 0.000 0.252 42 L C 0.794 177.700 176.870 0.059 0.000 1.195 42 L CA -0.134 54.727 54.840 0.035 0.000 1.003 42 L CB -0.572 41.497 42.059 0.017 0.000 1.328 42 L HN -0.056 nan 8.230 nan 0.000 0.540 43 T N -4.679 109.917 114.554 0.070 0.000 2.881 43 T HA 0.211 4.561 4.350 -0.000 0.000 0.278 43 T C 1.256 176.026 174.700 0.116 0.000 0.982 43 T CA -0.227 61.947 62.100 0.124 0.000 0.989 43 T CB 1.643 70.566 68.868 0.090 0.000 1.058 43 T HN 0.030 nan 8.240 nan 0.000 0.529 44 T N 1.350 115.991 114.554 0.145 0.000 2.759 44 T HA -0.129 4.221 4.350 -0.000 0.000 0.269 44 T C 2.151 176.860 174.700 0.015 0.000 1.042 44 T CA 1.968 64.095 62.100 0.046 0.000 1.140 44 T CB -1.059 67.813 68.868 0.007 0.000 0.864 44 T HN 0.868 nan 8.240 nan 0.000 0.455 45 T N 2.531 117.105 114.554 0.034 0.000 2.653 45 T HA -0.210 4.140 4.350 -0.000 0.000 0.268 45 T C 1.617 176.327 174.700 0.016 0.000 1.035 45 T CA 1.556 63.669 62.100 0.021 0.000 1.154 45 T CB -0.612 68.279 68.868 0.039 0.000 0.862 45 T HN 0.442 nan 8.240 nan 0.000 0.441 46 D N 0.702 121.117 120.400 0.026 0.000 2.182 46 D HA -0.066 4.574 4.640 -0.000 0.000 0.201 46 D C 2.078 178.381 176.300 0.005 0.000 0.986 46 D CA 0.836 54.849 54.000 0.021 0.000 0.847 46 D CB -0.175 40.640 40.800 0.026 0.000 0.942 46 D HN 0.262 nan 8.370 nan 0.000 0.467 47 V N 1.055 120.963 119.914 -0.011 0.000 3.129 47 V HA 0.004 4.124 4.120 -0.000 0.000 0.259 47 V C 1.126 177.203 176.094 -0.029 0.000 1.116 47 V CA 0.355 62.638 62.300 -0.029 0.000 1.127 47 V CB -0.269 31.515 31.823 -0.064 0.000 0.742 47 V HN 0.107 nan 8.190 nan 0.000 0.474 48 A N -0.296 122.506 122.820 -0.031 0.000 2.388 48 A HA 0.638 4.958 4.320 -0.000 0.000 0.257 48 A C 1.470 179.036 177.584 -0.029 0.000 1.095 48 A CA 0.443 52.452 52.037 -0.046 0.000 0.791 48 A CB 0.796 19.761 19.000 -0.057 0.000 1.029 48 A HN 0.384 nan 8.150 nan 0.000 0.489 49 A N 1.584 124.382 122.820 -0.037 0.000 1.854 49 A HA 0.412 4.732 4.320 -0.000 0.000 0.214 49 A C 1.665 179.215 177.584 -0.057 0.000 1.192 49 A CA 1.548 53.571 52.037 -0.023 0.000 0.611 49 A CB -0.778 18.215 19.000 -0.012 0.000 0.832 49 A HN 2.654 nan 8.150 nan 0.000 0.442 50 G N -1.815 106.924 108.800 -0.101 0.000 2.237 50 G HA2 0.018 3.978 3.960 -0.000 0.000 0.153 50 G HA3 0.018 3.978 3.960 -0.000 0.000 0.153 50 G C -0.238 174.582 174.900 -0.134 0.000 1.039 50 G CA 0.004 45.040 45.100 -0.107 0.000 0.719 50 G HN 1.028 nan 8.290 nan 0.000 0.491 51 L N 0.331 121.449 121.223 -0.175 0.000 2.319 51 L HA 0.737 5.077 4.340 -0.000 0.000 0.280 51 L C 0.444 177.242 176.870 -0.120 0.000 1.099 51 L CA -1.457 53.258 54.840 -0.208 0.000 0.828 51 L CB 0.485 42.325 42.059 -0.365 0.000 1.150 51 L HN 0.255 nan 8.230 nan 0.000 0.442 52 W N 7.263 128.458 121.300 -0.175 0.000 2.585 52 W HA 0.404 5.064 4.660 0.000 0.000 0.337 52 W C -0.341 176.042 176.519 -0.226 0.000 1.226 52 W CA 0.005 57.297 57.345 -0.088 0.000 1.463 52 W CB 0.022 29.557 29.460 0.125 0.000 1.458 52 W HN 0.679 nan 8.180 nan 0.000 0.458 53 Q N 7.306 126.705 119.800 -0.668 0.000 2.476 53 Q HA 0.210 4.550 4.340 -0.000 0.000 0.236 53 Q C -2.425 173.070 176.000 -0.842 0.000 0.844 53 Q CA -1.338 53.916 55.803 -0.916 0.000 0.972 53 Q CB 1.753 30.175 28.738 -0.527 0.000 1.498 53 Q HN 0.171 nan 8.270 nan 0.000 0.454 54 P HA 0.050 nan 4.420 nan 0.000 0.335 54 P C -0.960 176.231 177.300 -0.182 0.000 1.416 54 P CA 0.145 62.901 63.100 -0.573 0.000 0.828 54 P CB 0.267 31.596 31.700 -0.618 0.000 1.966 55 Y N -1.920 118.231 120.300 -0.249 0.000 2.534 55 Y HA 0.264 4.814 4.550 0.000 0.000 0.329 55 Y C 1.615 177.655 175.900 0.235 0.000 1.154 55 Y CA -0.434 57.630 58.100 -0.061 0.000 1.192 55 Y CB 0.133 38.474 38.460 -0.197 0.000 1.275 55 Y HN 0.032 nan 8.280 nan 0.000 0.491 56 L N 0.400 121.821 121.223 0.329 0.000 2.005 56 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 56 L C 1.105 178.084 176.870 0.182 0.000 1.072 56 L CA 0.963 56.004 54.840 0.336 0.000 0.744 56 L CB -0.833 41.350 42.059 0.206 0.000 0.895 56 L HN 0.587 nan 8.230 nan 0.000 0.433 57 S N -0.622 115.153 115.700 0.126 0.000 2.589 57 S HA 0.034 4.504 4.470 -0.000 0.000 0.265 57 S C 0.035 174.656 174.600 0.035 0.000 1.342 57 S CA -0.892 57.335 58.200 0.045 0.000 1.005 57 S CB 0.609 63.823 63.200 0.023 0.000 0.909 57 S HN 0.090 nan 8.310 nan 0.000 0.555 58 D N 2.427 122.816 120.400 -0.018 0.000 2.382 58 D HA 0.244 4.884 4.640 -0.000 0.000 0.240 58 D C -1.683 174.582 176.300 -0.059 0.000 1.146 58 D CA -0.553 53.427 54.000 -0.033 0.000 0.897 58 D CB 0.414 41.181 40.800 -0.055 0.000 1.197 58 D HN 0.487 nan 8.370 nan 0.000 0.432 59 P HA 0.056 nan 4.420 nan 0.000 0.274 59 P C 0.482 177.725 177.300 -0.094 0.000 1.246 59 P CA -0.415 62.621 63.100 -0.106 0.000 0.795 59 P CB 1.148 32.798 31.700 -0.083 0.000 1.006 60 N N 0.833 119.477 118.700 -0.093 0.000 2.132 60 N HA -0.098 4.642 4.740 -0.000 0.000 0.187 60 N C 0.405 175.871 175.510 -0.075 0.000 1.038 60 N CA 0.746 53.751 53.050 -0.076 0.000 0.846 60 N CB -0.395 38.052 38.487 -0.067 0.000 1.012 60 N HN 0.406 nan 8.380 nan 0.000 0.429 61 N N 2.383 121.037 118.700 -0.077 0.000 2.415 61 N HA 0.116 4.856 4.740 -0.000 0.000 0.250 61 N C -1.953 173.454 175.510 -0.171 0.000 1.127 61 N CA -1.728 51.259 53.050 -0.105 0.000 0.945 61 N CB 1.185 39.621 38.487 -0.085 0.000 1.196 61 N HN 0.153 nan 8.380 nan 0.000 0.499 62 P HA -0.145 nan 4.420 nan 0.000 0.234 62 P C 0.382 177.527 177.300 -0.257 0.000 1.162 62 P CA 0.850 63.852 63.100 -0.164 0.000 0.759 62 P CB 0.432 32.060 31.700 -0.120 0.000 0.813 63 Q N 0.475 120.029 119.800 -0.409 0.000 2.172 63 Q HA -0.113 4.227 4.340 -0.000 0.000 0.200 63 Q C 1.993 177.353 176.000 -1.066 0.000 0.964 63 Q CA 1.201 56.556 55.803 -0.746 0.000 0.855 63 Q CB -0.525 27.658 28.738 -0.926 0.000 0.918 63 Q HN 0.492 nan 8.270 nan 0.000 0.444 64 E N 1.268 121.030 120.200 -0.730 0.000 2.058 64 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 64 E C 2.021 178.597 176.600 -0.040 0.000 0.997 64 E CA 1.074 57.319 56.400 -0.257 0.000 0.801 64 E CB -0.186 29.553 29.700 0.065 0.000 0.746 64 E HN 0.362 nan 8.360 nan 0.000 0.450 65 A N 1.912 124.690 122.820 -0.071 0.000 1.927 65 A HA -0.299 4.021 4.320 -0.000 0.000 0.220 65 A C 1.805 179.426 177.584 0.063 0.000 1.185 65 A CA 2.102 54.154 52.037 0.026 0.000 0.639 65 A CB -0.579 18.418 19.000 -0.004 0.000 0.820 65 A HN 0.204 nan 8.150 nan 0.000 0.451 66 D N -1.597 118.765 120.400 -0.065 0.000 2.178 66 D HA -0.144 4.496 4.640 -0.000 0.000 0.202 66 D C 1.705 178.105 176.300 0.167 0.000 0.974 66 D CA 1.002 54.999 54.000 -0.006 0.000 0.841 66 D CB -0.182 40.542 40.800 -0.126 0.000 0.953 66 D HN 0.709 nan 8.370 nan 0.000 0.478 67 W N 1.566 122.955 121.300 0.148 0.000 2.409 67 W HA -0.003 4.657 4.660 -0.000 0.000 0.299 67 W C 2.614 179.279 176.519 0.244 0.000 1.203 67 W CA 0.108 57.550 57.345 0.161 0.000 1.298 67 W CB -1.209 28.333 29.460 0.137 0.000 1.127 67 W HN -0.100 nan 8.180 nan 0.000 0.528 68 S N 0.533 116.537 115.700 0.506 0.000 2.359 68 S HA -0.303 4.167 4.470 -0.000 0.000 0.224 68 S C 1.758 176.763 174.600 0.675 0.000 1.035 68 S CA 2.085 60.626 58.200 0.568 0.000 1.018 68 S CB -0.649 62.783 63.200 0.387 0.000 0.876 68 S HN 0.280 nan 8.310 nan 0.000 0.448 69 Q N 1.658 121.754 119.800 0.492 0.000 2.077 69 Q HA -0.215 4.125 4.340 -0.000 0.000 0.206 69 Q C 2.045 178.250 176.000 0.342 0.000 0.989 69 Q CA 1.971 57.996 55.803 0.370 0.000 0.853 69 Q CB -0.565 28.323 28.738 0.251 0.000 0.907 69 Q HN 0.604 nan 8.270 nan 0.000 0.418 70 Q N -0.774 119.238 119.800 0.353 0.000 2.096 70 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 70 Q C 2.123 178.363 176.000 0.401 0.000 0.982 70 Q CA 1.961 57.972 55.803 0.346 0.000 0.850 70 Q CB -0.153 28.784 28.738 0.332 0.000 0.901 70 Q HN 0.524 nan 8.270 nan 0.000 0.422 71 T N 0.924 115.743 114.554 0.442 0.000 2.643 71 T HA -0.177 4.173 4.350 -0.000 0.000 0.264 71 T C 1.401 176.257 174.700 0.260 0.000 1.045 71 T CA 1.204 63.554 62.100 0.416 0.000 1.155 71 T CB -0.554 68.623 68.868 0.513 0.000 0.863 71 T HN 0.240 nan 8.240 nan 0.000 0.420 72 F N 1.942 121.889 119.950 -0.005 0.000 2.307 72 F HA -0.109 4.418 4.527 -0.000 0.000 0.301 72 F C 1.508 177.189 175.800 -0.199 0.000 1.076 72 F CA 1.012 58.757 58.000 -0.425 0.000 1.383 72 F CB -0.190 38.182 39.000 -1.047 0.000 1.055 72 F HN 0.090 nan 8.300 nan 0.000 0.526 73 D N -1.980 118.470 120.400 0.083 0.000 2.240 73 D HA -0.116 4.524 4.640 -0.000 0.000 0.206 73 D C 1.718 178.065 176.300 0.078 0.000 0.963 73 D CA 0.882 54.924 54.000 0.071 0.000 0.863 73 D CB -0.465 40.429 40.800 0.157 0.000 0.973 73 D HN 0.409 nan 8.370 nan 0.000 0.501 74 Y N 1.171 121.463 120.300 -0.012 0.000 2.263 74 Y HA -0.004 4.546 4.550 0.000 0.000 0.292 74 Y C 1.769 177.561 175.900 -0.180 0.000 1.130 74 Y CA 1.164 59.218 58.100 -0.077 0.000 1.179 74 Y CB -0.214 38.097 38.460 -0.248 0.000 0.998 74 Y HN -0.121 nan 8.280 nan 0.000 0.532 75 L N -0.519 120.554 121.223 -0.250 0.000 1.976 75 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 75 L C 2.372 179.001 176.870 -0.402 0.000 1.071 75 L CA 1.289 55.877 54.840 -0.420 0.000 0.746 75 L CB -0.791 41.054 42.059 -0.357 0.000 0.890 75 L HN 0.278 nan 8.230 nan 0.000 0.432 76 L N 0.046 120.983 121.223 -0.477 0.000 2.261 76 L HA -0.172 4.168 4.340 -0.000 0.000 0.216 76 L C 2.464 179.192 176.870 -0.237 0.000 1.114 76 L CA 1.652 56.238 54.840 -0.423 0.000 0.777 76 L CB -0.380 41.361 42.059 -0.529 0.000 0.910 76 L HN 0.337 nan 8.230 nan 0.000 0.440 77 S N -3.415 112.187 115.700 -0.164 0.000 2.631 77 S HA 0.021 4.491 4.470 -0.000 0.000 0.217 77 S C 0.930 175.316 174.600 -0.356 0.000 0.958 77 S CA 0.221 58.314 58.200 -0.177 0.000 0.920 77 S CB -0.480 62.661 63.200 -0.098 0.000 0.776 77 S HN 0.601 nan 8.310 nan 0.000 0.517 78 H N -1.025 117.864 119.070 -0.300 0.000 3.230 78 H HA 0.377 4.933 4.556 0.000 0.000 0.259 78 H C 1.448 176.639 175.328 -0.229 0.000 1.195 78 H CA -0.000 55.869 56.048 -0.299 0.000 1.112 78 H CB 0.529 30.001 29.762 -0.482 0.000 1.638 78 H HN 0.238 nan 8.280 nan 0.000 0.624 79 V N 0.270 120.130 119.914 -0.090 0.000 2.490 79 V HA -0.246 3.874 4.120 -0.000 0.000 0.250 79 V C 1.128 177.258 176.094 0.061 0.000 1.061 79 V CA 2.137 64.417 62.300 -0.033 0.000 1.064 79 V CB -0.109 31.705 31.823 -0.015 0.000 0.670 79 V HN 0.492 nan 8.190 nan 0.000 0.461 80 H N -0.418 118.582 119.070 -0.116 0.000 2.520 80 H HA 0.411 4.967 4.556 -0.000 0.000 0.284 80 H C 1.134 176.402 175.328 -0.099 0.000 1.037 80 H CA -0.039 55.954 56.048 -0.091 0.000 1.168 80 H CB -0.011 29.701 29.762 -0.082 0.000 1.497 80 H HN 0.371 nan 8.280 nan 0.000 0.547 81 S N 1.194 116.879 115.700 -0.025 0.000 2.593 81 S HA 0.029 4.499 4.470 -0.000 0.000 0.269 81 S C -1.152 173.417 174.600 -0.051 0.000 1.334 81 S CA -0.892 57.272 58.200 -0.060 0.000 1.015 81 S CB 0.998 64.155 63.200 -0.072 0.000 0.912 81 S HN 0.227 nan 8.310 nan 0.000 0.541 82 P HA -0.041 nan 4.420 nan 0.000 0.226 82 P C 0.353 177.632 177.300 -0.034 0.000 1.146 82 P CA 0.962 64.048 63.100 -0.023 0.000 0.773 82 P CB 0.071 31.772 31.700 0.001 0.000 0.772 83 N N -1.654 117.007 118.700 -0.065 0.000 2.227 83 N HA 0.134 4.874 4.740 -0.000 0.000 0.196 83 N C 1.477 176.868 175.510 -0.199 0.000 1.142 83 N CA 0.469 53.444 53.050 -0.124 0.000 0.887 83 N CB -0.389 38.000 38.487 -0.163 0.000 1.022 83 N HN -0.007 nan 8.380 nan 0.000 0.500 84 A N 1.572 124.296 122.820 -0.160 0.000 2.009 84 A HA -0.232 4.088 4.320 -0.000 0.000 0.222 84 A C 2.057 179.568 177.584 -0.121 0.000 1.175 84 A CA 1.616 53.558 52.037 -0.158 0.000 0.651 84 A CB -0.413 18.520 19.000 -0.111 0.000 0.815 84 A HN 0.319 nan 8.150 nan 0.000 0.459 85 E N -0.447 119.697 120.200 -0.094 0.000 2.230 85 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 85 E C 1.378 177.948 176.600 -0.051 0.000 0.987 85 E CA 0.792 57.157 56.400 -0.059 0.000 0.841 85 E CB -0.104 29.563 29.700 -0.056 0.000 0.783 85 E HN 0.697 nan 8.360 nan 0.000 0.481 86 N N 0.890 119.542 118.700 -0.080 0.000 2.092 86 N HA -0.133 4.607 4.740 -0.000 0.000 0.189 86 N C 1.951 177.420 175.510 -0.069 0.000 1.040 86 N CA 0.682 53.701 53.050 -0.052 0.000 0.845 86 N CB -0.534 37.931 38.487 -0.037 0.000 1.017 86 N HN 0.102 nan 8.380 nan 0.000 0.426 87 L N 0.819 121.895 121.223 -0.245 0.000 2.270 87 L HA -0.067 4.273 4.340 -0.000 0.000 0.217 87 L C 1.087 177.957 176.870 0.001 0.000 1.107 87 L CA 1.301 56.022 54.840 -0.199 0.000 0.772 87 L CB -1.131 40.652 42.059 -0.460 0.000 0.902 87 L HN 0.484 nan 8.230 nan 0.000 0.439 88 G N -0.264 108.528 108.800 -0.014 0.000 2.341 88 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.278 88 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.278 88 G C -0.128 174.798 174.900 0.042 0.000 1.111 88 G CA 0.063 45.197 45.100 0.056 0.000 0.982 88 G HN 0.207 nan 8.290 nan 0.000 0.502 89 L N 0.279 121.509 121.223 0.012 0.000 2.334 89 L HA 0.960 5.300 4.340 -0.000 0.000 0.276 89 L C -0.022 176.926 176.870 0.130 0.000 1.014 89 L CA -1.194 53.607 54.840 -0.065 0.000 0.815 89 L CB 1.622 43.571 42.059 -0.184 0.000 1.268 89 L HN 0.573 nan 8.230 nan 0.000 0.428 90 F N 2.042 121.930 119.950 -0.103 0.000 2.704 90 F HA 0.411 4.938 4.527 -0.000 0.000 0.312 90 F C -1.633 174.140 175.800 -0.045 0.000 1.108 90 F CA -1.141 56.813 58.000 -0.076 0.000 1.005 90 F CB 0.420 39.383 39.000 -0.061 0.000 1.277 90 F HN 0.181 nan 8.300 nan 0.000 0.445 91 L N 4.023 125.300 121.223 0.089 0.000 2.482 91 L HA 0.515 4.855 4.340 -0.000 0.000 0.273 91 L C 0.036 177.012 176.870 0.177 0.000 1.228 91 L CA -0.072 54.807 54.840 0.065 0.000 0.827 91 L CB 0.843 42.962 42.059 0.100 0.000 1.099 91 L HN 0.790 nan 8.230 nan 0.000 0.494 92 I N 0.213 120.869 120.570 0.144 0.000 2.744 92 I HA 0.195 4.365 4.170 -0.000 0.000 0.285 92 I C -1.110 175.113 176.117 0.177 0.000 1.530 92 I CA 0.025 61.452 61.300 0.212 0.000 1.064 92 I CB 1.705 39.865 38.000 0.267 0.000 1.429 92 I HN 0.600 nan 8.210 nan 0.000 0.425 93 S N 4.148 119.863 115.700 0.024 0.000 2.722 93 S HA 1.037 5.507 4.470 -0.000 0.000 0.292 93 S C 0.001 173.955 174.600 -1.078 0.000 1.135 93 S CA -0.087 57.857 58.200 -0.427 0.000 1.003 93 S CB 1.907 64.842 63.200 -0.441 0.000 1.067 93 S HN 1.031 nan 8.310 nan 0.000 0.546 94 G N -0.156 107.390 108.800 -2.091 0.000 2.340 94 G HA2 0.494 4.454 3.960 -0.000 0.000 0.299 94 G HA3 0.494 4.454 3.960 -0.000 0.000 0.299 94 G C -2.548 171.213 174.900 -1.897 0.000 1.291 94 G CA -0.728 42.918 45.100 -2.424 0.000 0.841 94 G HN 0.477 nan 8.290 nan 0.000 0.500 95 Y N 0.358 120.136 120.300 -0.870 0.000 2.446 95 Y HA 0.566 5.116 4.550 -0.000 0.000 0.345 95 Y C 0.397 176.189 175.900 -0.179 0.000 0.984 95 Y CA -1.108 56.773 58.100 -0.366 0.000 1.058 95 Y CB 2.084 40.358 38.460 -0.308 0.000 1.220 95 Y HN 0.336 nan 8.280 nan 0.000 0.455 96 N N 3.330 122.052 118.700 0.036 0.000 2.405 96 N HA 0.588 5.328 4.740 -0.000 0.000 0.299 96 N C -1.489 173.687 175.510 -0.558 0.000 1.075 96 N CA -0.588 52.325 53.050 -0.229 0.000 0.884 96 N CB 2.098 40.491 38.487 -0.157 0.000 1.194 96 N HN 0.532 nan 8.380 nan 0.000 0.491 97 L N 2.738 123.452 121.223 -0.848 0.000 2.406 97 L HA 0.491 4.831 4.340 -0.000 0.000 0.270 97 L C -1.073 175.387 176.870 -0.683 0.000 0.982 97 L CA -0.612 53.747 54.840 -0.801 0.000 0.843 97 L CB 0.672 41.989 42.059 -1.237 0.000 1.225 97 L HN 0.341 nan 8.230 nan 0.000 0.412 98 F N 0.839 120.766 119.950 -0.039 0.000 2.432 98 F HA 0.420 4.947 4.527 -0.000 0.000 0.329 98 F C 1.631 177.557 175.800 0.211 0.000 1.076 98 F CA -0.698 57.348 58.000 0.076 0.000 1.018 98 F CB 0.831 39.871 39.000 0.068 0.000 1.201 98 F HN 0.385 nan 8.300 nan 0.000 0.489 99 H N -0.269 119.049 119.070 0.414 0.000 2.423 99 H HA 0.068 4.624 4.556 0.000 0.000 0.297 99 H C 0.198 175.643 175.328 0.195 0.000 1.075 99 H CA 1.101 57.274 56.048 0.209 0.000 1.342 99 H CB 0.308 30.114 29.762 0.073 0.000 1.395 99 H HN 0.472 nan 8.280 nan 0.000 0.530 100 E N -0.481 119.903 120.200 0.305 0.000 2.393 100 E HA 0.544 4.894 4.350 -0.000 0.000 0.265 100 E C -0.333 176.234 176.600 -0.056 0.000 0.941 100 E CA -1.081 55.392 56.400 0.122 0.000 0.801 100 E CB 1.896 31.625 29.700 0.049 0.000 1.313 100 E HN 0.102 nan 8.360 nan 0.000 0.435 101 A N 1.092 123.707 122.820 -0.341 0.000 2.498 101 A HA 0.421 4.741 4.320 -0.000 0.000 0.239 101 A C -0.078 177.186 177.584 -0.534 0.000 1.068 101 A CA 0.420 51.918 52.037 -0.899 0.000 0.766 101 A CB -0.063 18.583 19.000 -0.591 0.000 1.003 101 A HN 0.509 nan 8.150 nan 0.000 0.497 102 I N 2.694 122.938 120.570 -0.543 0.000 2.775 102 I HA 0.358 4.528 4.170 -0.000 0.000 0.295 102 I C -2.251 173.835 176.117 -0.052 0.000 1.287 102 I CA -2.003 59.135 61.300 -0.270 0.000 1.029 102 I CB 2.646 40.363 38.000 -0.472 0.000 1.282 102 I HN 0.572 nan 8.210 nan 0.000 0.426 103 P HA 0.082 nan 4.420 nan 0.000 0.269 103 P C -1.039 176.264 177.300 0.005 0.000 1.217 103 P CA -0.059 63.023 63.100 -0.030 0.000 0.783 103 P CB 0.367 32.019 31.700 -0.080 0.000 0.898 104 D N 1.600 121.898 120.400 -0.171 0.000 2.364 104 D HA 0.049 4.689 4.640 -0.000 0.000 0.236 104 D C -1.191 174.701 176.300 -0.681 0.000 1.221 104 D CA -0.586 53.081 54.000 -0.555 0.000 0.891 104 D CB -0.485 39.960 40.800 -0.592 0.000 1.190 104 D HN 0.315 nan 8.370 nan 0.000 0.449 105 P HA 0.095 nan 4.420 nan 0.000 0.331 105 P C 0.030 176.836 177.300 -0.823 0.000 1.426 105 P CA 0.427 62.906 63.100 -1.035 0.000 0.880 105 P CB 0.362 30.862 31.700 -1.999 0.000 2.175 106 S N -3.775 111.402 115.700 -0.871 0.000 2.546 106 S HA 0.057 4.527 4.470 -0.000 0.000 0.282 106 S C 1.551 175.956 174.600 -0.325 0.000 1.074 106 S CA -0.533 57.391 58.200 -0.459 0.000 1.254 106 S CB -0.848 62.215 63.200 -0.228 0.000 1.103 106 S HN 0.552 nan 8.310 nan 0.000 0.589 107 W N 4.159 125.339 121.300 -0.200 0.000 3.180 107 W HA 0.264 4.923 4.660 -0.000 0.000 0.254 107 W C 1.306 177.684 176.519 -0.236 0.000 1.318 107 W CA 0.423 57.705 57.345 -0.106 0.000 1.608 107 W CB -0.686 28.807 29.460 0.055 0.000 1.124 107 W HN 0.521 nan 8.180 nan 0.000 0.694 108 K N 1.692 121.664 120.400 -0.714 0.000 2.144 108 K HA -0.260 4.060 4.320 -0.000 0.000 0.209 108 K C 0.303 176.694 176.600 -0.349 0.000 1.047 108 K CA 2.333 58.055 56.287 -0.941 0.000 0.927 108 K CB -0.698 30.838 32.500 -1.607 0.000 0.716 108 K HN -0.037 nan 8.250 nan 0.000 0.454 109 D N 0.311 120.575 120.400 -0.228 0.000 2.370 109 D HA 0.013 4.653 4.640 -0.000 0.000 0.230 109 D C 0.550 176.833 176.300 -0.027 0.000 1.143 109 D CA 0.799 54.742 54.000 -0.095 0.000 0.834 109 D CB 0.833 41.576 40.800 -0.096 0.000 0.944 109 D HN 0.581 nan 8.370 nan 0.000 0.504 110 T N -4.034 110.507 114.554 -0.022 0.000 2.993 110 T HA 0.138 4.488 4.350 -0.000 0.000 0.260 110 T C 0.878 175.326 174.700 -0.420 0.000 0.939 110 T CA -0.122 61.921 62.100 -0.095 0.000 0.886 110 T CB -0.317 68.554 68.868 0.005 0.000 1.209 110 T HN -0.014 nan 8.240 nan 0.000 0.518 111 V N 0.282 120.051 119.914 -0.241 0.000 3.596 111 V HA 0.696 4.816 4.120 -0.000 0.000 0.288 111 V C -0.081 176.076 176.094 0.104 0.000 1.021 111 V CA -1.199 60.961 62.300 -0.233 0.000 1.020 111 V CB 0.205 32.206 31.823 0.298 0.000 1.243 111 V HN 0.144 nan 8.190 nan 0.000 0.433 112 L N 2.415 123.802 121.223 0.272 0.000 2.255 112 L HA 0.711 5.051 4.340 -0.000 0.000 0.289 112 L C 0.946 177.969 176.870 0.254 0.000 1.046 112 L CA 1.054 56.044 54.840 0.250 0.000 0.816 112 L CB -0.068 42.138 42.059 0.245 0.000 1.197 112 L HN 1.269 nan 8.230 nan 0.000 0.427 113 G N 3.356 112.282 108.800 0.210 0.000 2.381 113 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.281 113 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.281 113 G C -0.065 174.997 174.900 0.270 0.000 0.984 113 G CA -0.069 45.151 45.100 0.200 0.000 1.339 113 G HN 0.448 nan 8.290 nan 0.000 0.485 114 F N 1.907 121.927 119.950 0.117 0.000 2.440 114 F HA 0.730 5.257 4.527 0.000 0.000 0.323 114 F C 1.110 176.954 175.800 0.074 0.000 1.192 114 F CA 0.563 58.618 58.000 0.092 0.000 1.252 114 F CB 0.698 39.644 39.000 -0.090 0.000 1.214 114 F HN 0.864 nan 8.300 nan 0.000 0.578 115 R N 1.580 121.774 120.500 -0.511 0.000 3.231 115 R HA 0.321 4.661 4.340 -0.000 0.000 0.279 115 R C -1.828 174.293 176.300 -0.299 0.000 0.990 115 R CA -1.342 54.636 56.100 -0.203 0.000 0.879 115 R CB 0.372 30.636 30.300 -0.059 0.000 1.289 115 R HN 0.395 nan 8.270 nan 0.000 0.529 116 K N 0.741 121.102 120.400 -0.065 0.000 2.149 116 K HA 0.403 4.723 4.320 -0.000 0.000 0.245 116 K C -0.402 176.194 176.600 -0.007 0.000 1.024 116 K CA -0.256 56.034 56.287 0.005 0.000 0.899 116 K CB 0.477 33.036 32.500 0.098 0.000 1.038 116 K HN 0.440 nan 8.250 nan 0.000 0.496 117 L N 1.401 122.629 121.223 0.007 0.000 2.325 117 L HA 0.302 4.642 4.340 -0.000 0.000 0.279 117 L C 0.483 177.377 176.870 0.040 0.000 1.054 117 L CA -0.747 54.117 54.840 0.041 0.000 0.804 117 L CB 1.479 43.603 42.059 0.107 0.000 1.200 117 L HN 0.789 nan 8.230 nan 0.000 0.436 118 T N -1.005 113.563 114.554 0.023 0.000 2.868 118 T HA 0.223 4.573 4.350 -0.000 0.000 0.292 118 T C -1.588 173.144 174.700 0.054 0.000 1.028 118 T CA -1.505 60.613 62.100 0.030 0.000 1.059 118 T CB 1.187 70.054 68.868 -0.002 0.000 0.991 118 T HN 0.461 nan 8.240 nan 0.000 0.531 119 P HA -0.029 nan 4.420 nan 0.000 0.221 119 P C 1.425 178.752 177.300 0.045 0.000 1.150 119 P CA 0.710 63.849 63.100 0.065 0.000 0.800 119 P CB 0.144 31.880 31.700 0.059 0.000 0.787 120 R N 0.520 121.035 120.500 0.025 0.000 2.115 120 R HA -0.096 4.244 4.340 -0.000 0.000 0.230 120 R C 2.254 178.551 176.300 -0.005 0.000 1.111 120 R CA 1.351 57.454 56.100 0.005 0.000 0.976 120 R CB -0.213 30.084 30.300 -0.004 0.000 0.870 120 R HN 0.240 nan 8.270 nan 0.000 0.445 121 E N -0.053 120.161 120.200 0.024 0.000 2.152 121 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 121 E C 1.665 178.293 176.600 0.046 0.000 0.983 121 E CA 0.792 57.218 56.400 0.042 0.000 0.818 121 E CB 0.088 29.880 29.700 0.153 0.000 0.758 121 E HN 0.341 nan 8.360 nan 0.000 0.467 122 L N 1.156 122.438 121.223 0.098 0.000 2.478 122 L HA -0.068 4.272 4.340 -0.000 0.000 0.223 122 L C 1.205 178.132 176.870 0.096 0.000 1.140 122 L CA 0.312 55.251 54.840 0.165 0.000 0.842 122 L CB -0.061 42.097 42.059 0.165 0.000 0.953 122 L HN -0.006 nan 8.230 nan 0.000 0.452 123 D N -0.024 120.380 120.400 0.007 0.000 2.317 123 D HA -0.067 4.573 4.640 -0.000 0.000 0.211 123 D C 2.185 178.399 176.300 -0.144 0.000 0.966 123 D CA 0.863 54.842 54.000 -0.034 0.000 0.876 123 D CB 0.099 40.881 40.800 -0.030 0.000 0.927 123 D HN 0.366 nan 8.370 nan 0.000 0.519 124 M N -0.531 118.877 119.600 -0.320 0.000 2.394 124 M HA -0.012 4.468 4.480 -0.000 0.000 0.264 124 M C -0.158 175.630 176.300 -0.854 0.000 1.073 124 M CA 0.862 55.743 55.300 -0.699 0.000 1.111 124 M CB 0.100 32.026 32.600 -1.122 0.000 1.401 124 M HN -0.132 nan 8.290 nan 0.000 0.448 125 F N -1.025 118.904 119.950 -0.035 0.000 2.691 125 F HA 0.353 4.880 4.527 0.000 0.000 0.371 125 F C -2.018 173.847 175.800 0.108 0.000 1.159 125 F CA -2.248 55.770 58.000 0.029 0.000 1.174 125 F CB 0.123 39.120 39.000 -0.006 0.000 1.419 125 F HN -0.197 nan 8.300 nan 0.000 0.514 126 P HA -0.164 nan 4.420 nan 0.000 0.216 126 P C 1.133 178.518 177.300 0.142 0.000 1.153 126 P CA 1.447 64.627 63.100 0.133 0.000 0.858 126 P CB 0.358 32.102 31.700 0.075 0.000 0.789 127 D N -2.419 118.075 120.400 0.155 0.000 2.271 127 D HA -0.127 4.513 4.640 -0.000 0.000 0.207 127 D C 0.413 176.616 176.300 -0.162 0.000 0.983 127 D CA 1.227 55.218 54.000 -0.015 0.000 0.878 127 D CB -0.340 40.426 40.800 -0.056 0.000 0.920 127 D HN 0.275 nan 8.370 nan 0.000 0.479 128 Y N -2.014 118.389 120.300 0.172 0.000 2.621 128 Y HA 0.574 5.124 4.550 0.000 0.000 0.334 128 Y C 1.480 177.487 175.900 0.178 0.000 1.074 128 Y CA -0.716 57.483 58.100 0.165 0.000 1.149 128 Y CB 2.234 40.705 38.460 0.018 0.000 1.302 128 Y HN -0.232 nan 8.280 nan 0.000 0.501 129 G N -0.800 108.219 108.800 0.365 0.000 3.581 129 G HA2 0.139 4.099 3.960 -0.000 0.000 0.248 129 G HA3 0.139 4.099 3.960 -0.000 0.000 0.248 129 G C -1.386 173.736 174.900 0.369 0.000 1.037 129 G CA 0.217 45.496 45.100 0.299 0.000 0.902 129 G HN 0.456 nan 8.290 nan 0.000 0.512 130 Y N -0.342 120.095 120.300 0.229 0.000 2.558 130 Y HA 0.563 5.113 4.550 0.000 0.000 0.333 130 Y C -0.285 175.753 175.900 0.230 0.000 1.125 130 Y CA -0.317 57.918 58.100 0.224 0.000 1.039 130 Y CB 1.600 40.191 38.460 0.218 0.000 1.331 130 Y HN 0.371 nan 8.280 nan 0.000 0.456 131 G N 1.783 110.240 108.800 -0.572 0.000 2.495 131 G HA2 0.461 4.421 3.960 -0.000 0.000 0.294 131 G HA3 0.461 4.421 3.960 -0.000 0.000 0.294 131 G C -2.419 172.399 174.900 -0.137 0.000 1.397 131 G CA -0.869 44.034 45.100 -0.328 0.000 0.790 131 G HN 0.464 nan 8.290 nan 0.000 0.486 132 W N -0.874 120.431 121.300 0.008 0.000 2.820 132 W HA 0.826 5.486 4.660 -0.000 0.000 0.350 132 W C -1.184 175.328 176.519 -0.012 0.000 1.116 132 W CA -1.803 55.486 57.345 -0.094 0.000 1.146 132 W CB 1.606 31.051 29.460 -0.025 0.000 1.433 132 W HN 0.460 nan 8.180 nan 0.000 0.561 133 F N 2.544 122.446 119.950 -0.079 0.000 2.591 133 F HA 0.545 5.072 4.527 0.000 0.000 0.309 133 F C -0.354 175.435 175.800 -0.018 0.000 1.098 133 F CA -0.281 57.625 58.000 -0.158 0.000 0.937 133 F CB 1.344 40.173 39.000 -0.285 0.000 1.250 133 F HN 0.424 nan 8.300 nan 0.000 0.447 134 H N 0.858 119.748 119.070 -0.300 0.000 2.951 134 H HA 0.278 4.834 4.556 -0.000 0.000 0.292 134 H C -1.965 173.339 175.328 -0.040 0.000 1.412 134 H CA -0.991 55.068 56.048 0.018 0.000 1.206 134 H CB 0.612 30.526 29.762 0.252 0.000 1.862 134 H HN 0.447 nan 8.280 nan 0.000 0.502 135 T N 1.067 115.684 114.554 0.104 0.000 2.909 135 T HA 0.551 4.901 4.350 -0.000 0.000 0.286 135 T C 0.279 175.147 174.700 0.281 0.000 1.002 135 T CA -0.162 62.001 62.100 0.106 0.000 1.074 135 T CB 1.692 70.657 68.868 0.161 0.000 0.984 135 T HN 0.661 nan 8.240 nan 0.000 0.495 136 S N 0.953 116.820 115.700 0.278 0.000 2.973 136 S HA 0.797 5.267 4.470 -0.000 0.000 0.317 136 S C -1.841 172.902 174.600 0.238 0.000 1.196 136 S CA -0.842 57.604 58.200 0.410 0.000 0.894 136 S CB 0.635 64.028 63.200 0.322 0.000 1.292 136 S HN 0.581 nan 8.310 nan 0.000 0.614 137 L N 1.401 122.743 121.223 0.198 0.000 2.354 137 L HA 0.675 5.015 4.340 -0.000 0.000 0.264 137 L C -1.131 175.623 176.870 -0.194 0.000 1.008 137 L CA -0.789 53.988 54.840 -0.105 0.000 0.819 137 L CB 1.851 43.769 42.059 -0.235 0.000 1.339 137 L HN 0.559 nan 8.230 nan 0.000 0.420 138 I N 2.585 122.851 120.570 -0.507 0.000 2.406 138 I HA 0.308 4.478 4.170 -0.000 0.000 0.290 138 I C -1.126 174.727 176.117 -0.441 0.000 0.999 138 I CA -0.569 60.412 61.300 -0.533 0.000 1.124 138 I CB 2.293 39.792 38.000 -0.836 0.000 1.289 138 I HN 0.275 nan 8.210 nan 0.000 0.441 139 L N 7.272 128.338 121.223 -0.261 0.000 2.337 139 L HA 0.382 4.722 4.340 -0.000 0.000 0.269 139 L C -0.122 176.670 176.870 -0.130 0.000 1.018 139 L CA -0.176 54.520 54.840 -0.240 0.000 0.876 139 L CB 0.708 42.559 42.059 -0.345 0.000 1.236 139 L HN 0.468 nan 8.230 nan 0.000 0.436 140 E N 2.758 122.930 120.200 -0.046 0.000 2.366 140 E HA 0.120 4.470 4.350 -0.000 0.000 0.266 140 E C 0.858 177.497 176.600 0.064 0.000 1.015 140 E CA 0.472 56.888 56.400 0.027 0.000 0.906 140 E CB 1.004 30.755 29.700 0.085 0.000 0.979 140 E HN 0.830 nan 8.360 nan 0.000 0.443 141 G N 3.771 112.604 108.800 0.055 0.000 2.421 141 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.216 141 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.216 141 G C 1.412 176.368 174.900 0.094 0.000 1.171 141 G CA 0.272 45.423 45.100 0.085 0.000 0.775 141 G HN 0.369 nan 8.290 nan 0.000 0.543 142 K N 0.571 121.011 120.400 0.067 0.000 2.228 142 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 142 K C 1.881 178.522 176.600 0.068 0.000 1.045 142 K CA 1.603 57.923 56.287 0.056 0.000 0.931 142 K CB -0.182 32.344 32.500 0.043 0.000 0.727 142 K HN 0.424 nan 8.250 nan 0.000 0.458 143 N N -1.858 116.901 118.700 0.098 0.000 2.397 143 N HA -0.044 4.696 4.740 -0.000 0.000 0.190 143 N C 1.325 176.947 175.510 0.185 0.000 1.099 143 N CA -0.100 53.019 53.050 0.115 0.000 0.876 143 N CB -0.051 38.492 38.487 0.094 0.000 1.143 143 N HN 0.042 nan 8.380 nan 0.000 0.468 144 Y N 1.406 121.742 120.300 0.060 0.000 2.293 144 Y HA -0.002 4.548 4.550 0.000 0.000 0.291 144 Y C 1.480 177.475 175.900 0.158 0.000 1.137 144 Y CA 1.015 59.177 58.100 0.103 0.000 1.202 144 Y CB -0.037 38.427 38.460 0.007 0.000 0.990 144 Y HN -0.051 nan 8.280 nan 0.000 0.537 145 L N -0.249 120.991 121.223 0.029 0.000 2.023 145 L HA -0.180 4.160 4.340 -0.000 0.000 0.205 145 L C 2.484 179.319 176.870 -0.057 0.000 1.073 145 L CA 1.745 56.550 54.840 -0.058 0.000 0.745 145 L CB -1.501 40.553 42.059 -0.009 0.000 0.900 145 L HN 0.126 nan 8.230 nan 0.000 0.435 146 Q N -1.319 118.486 119.800 0.008 0.000 2.181 146 Q HA -0.257 4.083 4.340 -0.000 0.000 0.205 146 Q C 1.986 178.015 176.000 0.048 0.000 0.980 146 Q CA 1.601 57.409 55.803 0.010 0.000 0.862 146 Q CB -0.475 28.285 28.738 0.038 0.000 0.905 146 Q HN 0.523 nan 8.270 nan 0.000 0.429 147 W N 0.093 121.331 121.300 -0.104 0.000 2.381 147 W HA -0.125 4.535 4.660 0.000 0.000 0.321 147 W C 1.553 177.995 176.519 -0.127 0.000 1.196 147 W CA 1.707 58.991 57.345 -0.101 0.000 1.304 147 W CB -0.739 28.665 29.460 -0.094 0.000 1.166 147 W HN 0.175 nan 8.180 nan 0.000 0.473 148 L N 0.426 121.443 121.223 -0.344 0.000 2.089 148 L HA -0.327 4.013 4.340 -0.000 0.000 0.213 148 L C 2.362 179.066 176.870 -0.276 0.000 1.079 148 L CA 1.965 56.511 54.840 -0.489 0.000 0.758 148 L CB -1.639 40.213 42.059 -0.346 0.000 0.891 148 L HN 0.034 nan 8.230 nan 0.000 0.433 149 T N -0.458 113.994 114.554 -0.170 0.000 2.597 149 T HA -0.269 4.081 4.350 -0.000 0.000 0.267 149 T C 1.768 176.457 174.700 -0.017 0.000 1.053 149 T CA 1.998 64.055 62.100 -0.072 0.000 1.165 149 T CB -0.261 68.523 68.868 -0.141 0.000 0.863 149 T HN 0.453 nan 8.240 nan 0.000 0.427 150 E N 0.124 120.256 120.200 -0.114 0.000 2.072 150 E HA -0.057 4.293 4.350 -0.000 0.000 0.190 150 E C 2.618 179.105 176.600 -0.188 0.000 0.982 150 E CA 0.614 56.948 56.400 -0.109 0.000 0.803 150 E CB -0.070 29.584 29.700 -0.077 0.000 0.755 150 E HN 0.123 nan 8.360 nan 0.000 0.453 151 R N 0.421 120.710 120.500 -0.352 0.000 2.103 151 R HA -0.151 4.189 4.340 -0.000 0.000 0.242 151 R C 2.055 178.155 176.300 -0.332 0.000 1.142 151 R CA 0.960 56.812 56.100 -0.414 0.000 0.960 151 R CB -0.496 29.361 30.300 -0.737 0.000 0.858 151 R HN 0.101 nan 8.270 nan 0.000 0.439 152 L N -0.400 120.654 121.223 -0.282 0.000 2.027 152 L HA -0.094 4.246 4.340 -0.000 0.000 0.206 152 L C 2.060 178.755 176.870 -0.293 0.000 1.074 152 L CA 1.998 56.669 54.840 -0.281 0.000 0.745 152 L CB -1.234 40.765 42.059 -0.101 0.000 0.898 152 L HN 0.208 nan 8.230 nan 0.000 0.433 153 T N -0.197 114.246 114.554 -0.185 0.000 2.788 153 T HA -0.198 4.152 4.350 -0.000 0.000 0.268 153 T C 1.571 176.174 174.700 -0.162 0.000 1.044 153 T CA 1.465 63.453 62.100 -0.186 0.000 1.139 153 T CB -0.231 68.591 68.868 -0.076 0.000 0.867 153 T HN 0.598 nan 8.240 nan 0.000 0.454 154 E N 1.269 121.382 120.200 -0.144 0.000 2.285 154 E HA -0.057 4.293 4.350 -0.000 0.000 0.194 154 E C 1.874 178.400 176.600 -0.123 0.000 0.997 154 E CA 0.529 56.863 56.400 -0.110 0.000 0.845 154 E CB -0.187 29.461 29.700 -0.087 0.000 0.782 154 E HN 0.350 nan 8.360 nan 0.000 0.491 155 R N 0.130 120.499 120.500 -0.219 0.000 2.319 155 R HA 0.102 4.442 4.340 -0.000 0.000 0.204 155 R C 1.002 177.202 176.300 -0.166 0.000 0.954 155 R CA 0.499 56.427 56.100 -0.287 0.000 1.066 155 R CB 0.367 30.209 30.300 -0.764 0.000 0.991 155 R HN 0.471 nan 8.270 nan 0.000 0.486 156 G N 0.362 109.081 108.800 -0.134 0.000 2.336 156 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.233 156 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.233 156 G C 0.387 175.204 174.900 -0.138 0.000 1.053 156 G CA 0.004 45.059 45.100 -0.076 0.000 0.625 156 G HN 0.150 nan 8.290 nan 0.000 0.511 157 V N 1.699 121.477 119.914 -0.227 0.000 2.872 157 V HA 0.219 4.339 4.120 -0.000 0.000 0.302 157 V C 0.848 176.667 176.094 -0.459 0.000 1.166 157 V CA 1.109 63.215 62.300 -0.324 0.000 1.298 157 V CB 0.880 32.427 31.823 -0.460 0.000 0.894 157 V HN 0.483 nan 8.190 nan 0.000 0.509 158 K N 3.092 123.256 120.400 -0.392 0.000 2.316 158 K HA 0.577 4.897 4.320 -0.000 0.000 0.251 158 K C -1.359 174.945 176.600 -0.493 0.000 0.934 158 K CA -0.570 55.449 56.287 -0.447 0.000 0.802 158 K CB 1.803 34.218 32.500 -0.143 0.000 1.171 158 K HN 0.410 nan 8.250 nan 0.000 0.426 159 F N 2.536 122.306 119.950 -0.300 0.000 2.415 159 F HA 0.450 4.977 4.527 -0.000 0.000 0.348 159 F C -0.291 175.258 175.800 -0.418 0.000 1.119 159 F CA -0.604 57.279 58.000 -0.195 0.000 1.069 159 F CB 0.589 39.377 39.000 -0.353 0.000 1.124 159 F HN 0.288 nan 8.300 nan 0.000 0.472 160 F N 1.665 121.902 119.950 0.477 0.000 2.540 160 F HA 0.350 4.877 4.527 0.000 0.000 0.317 160 F C -0.081 175.997 175.800 0.462 0.000 1.104 160 F CA -0.958 57.246 58.000 0.341 0.000 0.913 160 F CB 1.788 40.922 39.000 0.223 0.000 1.170 160 F HN 0.298 nan 8.300 nan 0.000 0.450 161 Q N 5.739 125.845 119.800 0.510 0.000 2.421 161 Q HA 0.421 4.761 4.340 -0.000 0.000 0.242 161 Q C -1.074 175.035 176.000 0.181 0.000 1.024 161 Q CA -0.442 55.643 55.803 0.471 0.000 0.891 161 Q CB 0.726 29.748 28.738 0.473 0.000 1.222 161 Q HN 0.965 nan 8.270 nan 0.000 0.483 162 R N 1.842 122.391 120.500 0.083 0.000 2.604 162 R HA 0.390 4.730 4.340 -0.000 0.000 0.270 162 R C -1.207 175.059 176.300 -0.057 0.000 1.052 162 R CA -0.949 55.130 56.100 -0.034 0.000 0.902 162 R CB 1.160 31.372 30.300 -0.148 0.000 1.233 162 R HN 0.183 nan 8.270 nan 0.000 0.455 163 K N 3.233 123.584 120.400 -0.081 0.000 2.183 163 K HA 0.139 4.459 4.320 -0.000 0.000 0.272 163 K C -0.466 176.082 176.600 -0.086 0.000 1.113 163 K CA -0.409 55.819 56.287 -0.097 0.000 0.949 163 K CB 0.860 33.291 32.500 -0.116 0.000 1.365 163 K HN 0.490 nan 8.250 nan 0.000 0.420 164 V N 4.034 123.910 119.914 -0.063 0.000 2.557 164 V HA -0.088 4.032 4.120 -0.000 0.000 0.301 164 V C 1.426 177.460 176.094 -0.100 0.000 1.026 164 V CA 0.526 62.791 62.300 -0.058 0.000 1.137 164 V CB 0.867 32.677 31.823 -0.021 0.000 0.917 164 V HN 0.792 nan 8.190 nan 0.000 0.484 165 E N 3.367 123.513 120.200 -0.089 0.000 2.216 165 E HA 0.062 4.412 4.350 -0.000 0.000 0.192 165 E C 0.734 177.271 176.600 -0.104 0.000 0.973 165 E CA 0.824 57.170 56.400 -0.090 0.000 0.851 165 E CB 0.421 30.082 29.700 -0.065 0.000 0.804 165 E HN 0.883 nan 8.360 nan 0.000 0.477 166 S N -2.267 113.370 115.700 -0.106 0.000 2.588 166 S HA 0.297 4.767 4.470 -0.000 0.000 0.269 166 S C 0.086 174.633 174.600 -0.089 0.000 1.157 166 S CA -0.740 57.399 58.200 -0.100 0.000 0.824 166 S CB -0.133 63.064 63.200 -0.006 0.000 1.126 166 S HN -0.044 nan 8.310 nan 0.000 0.464 167 F N 1.256 121.228 119.950 0.037 0.000 2.186 167 F HA 0.110 4.637 4.527 -0.000 0.000 0.299 167 F C 2.458 178.277 175.800 0.032 0.000 1.090 167 F CA 1.471 59.495 58.000 0.040 0.000 1.307 167 F CB -0.596 38.430 39.000 0.043 0.000 1.019 167 F HN 0.634 nan 8.300 nan 0.000 0.489 168 E N 0.390 120.719 120.200 0.216 0.000 2.049 168 E HA -0.258 4.092 4.350 -0.000 0.000 0.198 168 E C 2.126 178.780 176.600 0.090 0.000 1.007 168 E CA 1.513 57.987 56.400 0.123 0.000 0.809 168 E CB -0.538 29.213 29.700 0.086 0.000 0.749 168 E HN 0.441 nan 8.360 nan 0.000 0.450 169 E N -0.099 120.141 120.200 0.067 0.000 2.164 169 E HA -0.257 4.093 4.350 -0.000 0.000 0.206 169 E C 1.800 178.438 176.600 0.063 0.000 1.032 169 E CA 1.978 58.403 56.400 0.042 0.000 0.832 169 E CB 0.070 29.778 29.700 0.013 0.000 0.742 169 E HN 0.153 nan 8.360 nan 0.000 0.460 170 V N 0.523 120.499 119.914 0.103 0.000 2.346 170 V HA -0.118 4.002 4.120 -0.000 0.000 0.244 170 V C 2.439 178.596 176.094 0.106 0.000 1.037 170 V CA 1.448 63.830 62.300 0.136 0.000 1.029 170 V CB -0.866 31.061 31.823 0.172 0.000 0.663 170 V HN 0.416 nan 8.190 nan 0.000 0.454 171 A N 0.452 123.334 122.820 0.103 0.000 1.883 171 A HA -0.292 4.028 4.320 -0.000 0.000 0.217 171 A C 2.410 180.024 177.584 0.050 0.000 1.186 171 A CA 2.261 54.341 52.037 0.071 0.000 0.624 171 A CB -0.716 18.326 19.000 0.069 0.000 0.822 171 A HN 0.447 nan 8.150 nan 0.000 0.444 172 R N 0.379 120.908 120.500 0.048 0.000 2.153 172 R HA -0.237 4.103 4.340 -0.000 0.000 0.252 172 R C 1.816 178.130 176.300 0.024 0.000 1.158 172 R CA 2.084 58.202 56.100 0.031 0.000 0.975 172 R CB -0.265 30.051 30.300 0.027 0.000 0.871 172 R HN 0.866 nan 8.270 nan 0.000 0.450 173 E N -1.741 118.477 120.200 0.030 0.000 2.474 173 E HA 0.123 4.473 4.350 -0.000 0.000 0.195 173 E C 0.408 177.023 176.600 0.024 0.000 1.039 173 E CA 0.457 56.870 56.400 0.021 0.000 0.881 173 E CB 0.873 30.583 29.700 0.017 0.000 0.970 173 E HN 0.404 nan 8.360 nan 0.000 0.486 174 G N 0.849 109.667 108.800 0.030 0.000 2.245 174 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.130 174 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.130 174 G C -0.011 174.906 174.900 0.028 0.000 1.040 174 G CA -0.353 44.761 45.100 0.023 0.000 0.713 174 G HN 0.508 nan 8.290 nan 0.000 0.488 175 A N 0.237 123.080 122.820 0.037 0.000 2.415 175 A HA 0.609 4.929 4.320 -0.000 0.000 0.309 175 A C 1.109 178.710 177.584 0.028 0.000 1.356 175 A CA 0.621 52.680 52.037 0.036 0.000 0.998 175 A CB 0.206 19.238 19.000 0.053 0.000 1.145 175 A HN 0.240 nan 8.150 nan 0.000 0.545 176 D N 1.228 121.643 120.400 0.024 0.000 2.097 176 D HA 0.014 4.654 4.640 -0.000 0.000 0.197 176 D C 0.412 176.723 176.300 0.017 0.000 0.984 176 D CA 1.607 55.616 54.000 0.014 0.000 0.826 176 D CB -0.043 40.766 40.800 0.015 0.000 0.973 176 D HN 0.323 nan 8.370 nan 0.000 0.460 177 V N 0.912 120.857 119.914 0.051 0.000 2.656 177 V HA 0.402 4.522 4.120 -0.000 0.000 0.307 177 V C -0.365 175.762 176.094 0.055 0.000 1.051 177 V CA -0.769 61.571 62.300 0.067 0.000 0.893 177 V CB 2.535 34.467 31.823 0.181 0.000 0.999 177 V HN -0.034 nan 8.190 nan 0.000 0.426 178 I N 4.633 125.224 120.570 0.036 0.000 2.411 178 I HA 0.382 4.552 4.170 -0.000 0.000 0.284 178 I C -0.381 175.766 176.117 0.049 0.000 1.012 178 I CA -0.897 60.437 61.300 0.057 0.000 1.119 178 I CB 1.945 40.023 38.000 0.130 0.000 1.261 178 I HN 0.485 nan 8.210 nan 0.000 0.448 179 V N 2.545 122.491 119.914 0.053 0.000 2.348 179 V HA 0.366 4.486 4.120 -0.000 0.000 0.270 179 V C 0.016 176.181 176.094 0.118 0.000 1.037 179 V CA -0.635 61.702 62.300 0.061 0.000 0.872 179 V CB 0.857 32.698 31.823 0.031 0.000 1.002 179 V HN 0.724 nan 8.190 nan 0.000 0.464 180 N N 3.730 122.540 118.700 0.183 0.000 2.411 180 N HA 0.322 5.062 4.740 -0.000 0.000 0.259 180 N C 0.115 175.798 175.510 0.289 0.000 1.103 180 N CA -0.244 52.981 53.050 0.291 0.000 0.954 180 N CB 0.851 39.649 38.487 0.519 0.000 1.085 180 N HN 0.816 nan 8.380 nan 0.000 0.485 181 C N 1.511 120.935 119.300 0.207 0.000 3.512 181 C HA 0.129 4.589 4.460 -0.000 0.000 0.276 181 C C 1.954 177.050 174.990 0.177 0.000 1.592 181 C CA -0.103 59.040 59.018 0.209 0.000 1.803 181 C CB -1.354 26.478 27.740 0.152 0.000 2.996 181 C HN 0.886 nan 8.230 nan 0.000 0.590 182 T N -0.972 113.655 114.554 0.122 0.000 2.918 182 T HA 0.111 4.461 4.350 -0.000 0.000 0.271 182 T C 1.743 176.535 174.700 0.155 0.000 1.104 182 T CA 1.858 64.024 62.100 0.110 0.000 1.114 182 T CB -0.283 68.592 68.868 0.013 0.000 0.855 182 T HN 1.039 nan 8.240 nan 0.000 0.518 183 G N 0.747 109.631 108.800 0.140 0.000 2.815 183 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.326 183 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.326 183 G C 1.036 175.987 174.900 0.085 0.000 1.191 183 G CA 1.344 46.554 45.100 0.184 0.000 0.965 183 G HN 1.084 nan 8.290 nan 0.000 0.564 184 V N 0.445 120.314 119.914 -0.075 0.000 2.599 184 V HA 0.187 4.307 4.120 -0.000 0.000 0.245 184 V C 1.891 177.931 176.094 -0.091 0.000 1.046 184 V CA 1.913 64.087 62.300 -0.210 0.000 1.065 184 V CB -0.347 31.145 31.823 -0.551 0.000 0.703 184 V HN 0.671 nan 8.190 nan 0.000 0.464 185 W N 0.206 121.596 121.300 0.150 0.000 3.434 185 W HA 0.345 5.005 4.660 -0.000 0.000 0.297 185 W C 2.024 178.517 176.519 -0.044 0.000 1.295 185 W CA 0.294 57.688 57.345 0.081 0.000 1.731 185 W CB -1.022 28.466 29.460 0.046 0.000 1.070 185 W HN 0.484 nan 8.180 nan 0.000 0.726 186 A N 0.925 123.762 122.820 0.028 0.000 1.930 186 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 186 A C 2.385 179.898 177.584 -0.118 0.000 1.175 186 A CA 1.932 53.842 52.037 -0.211 0.000 0.627 186 A CB -1.105 17.431 19.000 -0.775 0.000 0.815 186 A HN 0.300 nan 8.150 nan 0.000 0.443 187 G N 0.156 108.949 108.800 -0.012 0.000 2.599 187 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.219 187 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.219 187 G C 1.357 176.254 174.900 -0.005 0.000 1.193 187 G CA 1.313 46.425 45.100 0.020 0.000 0.778 187 G HN 1.130 nan 8.290 nan 0.000 0.589 188 A N -0.515 122.291 122.820 -0.023 0.000 2.478 188 A HA 0.566 4.886 4.320 -0.000 0.000 0.239 188 A C 1.398 178.943 177.584 -0.064 0.000 1.480 188 A CA 0.396 52.406 52.037 -0.045 0.000 1.308 188 A CB -0.391 18.571 19.000 -0.064 0.000 0.899 188 A HN 0.403 nan 8.150 nan 0.000 0.600 189 L N -2.434 118.756 121.223 -0.055 0.000 3.337 189 L HA 0.263 4.603 4.340 -0.000 0.000 0.313 189 L C 0.487 177.408 176.870 0.085 0.000 1.071 189 L CA 0.179 54.951 54.840 -0.114 0.000 1.192 189 L CB 0.657 42.533 42.059 -0.305 0.000 1.895 189 L HN 0.443 nan 8.230 nan 0.000 0.596 190 Q N 1.461 121.336 119.800 0.126 0.000 3.782 190 Q HA 0.122 4.462 4.340 -0.000 0.000 0.173 190 Q C -1.013 175.053 176.000 0.109 0.000 0.841 190 Q CA -0.356 55.562 55.803 0.192 0.000 0.810 190 Q CB 1.209 30.160 28.738 0.355 0.000 1.481 190 Q HN 0.035 nan 8.270 nan 0.000 0.465 191 R N 1.966 122.512 120.500 0.076 0.000 2.652 191 R HA -0.157 4.183 4.340 -0.000 0.000 0.266 191 R C -0.725 175.618 176.300 0.072 0.000 0.866 191 R CA 1.378 57.514 56.100 0.059 0.000 1.107 191 R CB 0.072 30.401 30.300 0.048 0.000 0.884 191 R HN 0.555 nan 8.270 nan 0.000 0.421 192 D N 5.204 125.651 120.400 0.079 0.000 2.602 192 D HA 0.236 4.876 4.640 -0.000 0.000 0.245 192 D C -1.764 174.592 176.300 0.093 0.000 1.325 192 D CA -1.569 52.489 54.000 0.096 0.000 0.952 192 D CB 1.573 42.464 40.800 0.152 0.000 1.317 192 D HN 0.233 nan 8.370 nan 0.000 0.577 193 P HA 0.055 nan 4.420 nan 0.000 0.227 193 P C 1.431 178.775 177.300 0.072 0.000 1.161 193 P CA 0.236 63.378 63.100 0.071 0.000 0.788 193 P CB 0.768 32.500 31.700 0.053 0.000 0.822 194 L N -1.238 120.025 121.223 0.067 0.000 2.418 194 L HA 0.094 4.434 4.340 -0.000 0.000 0.218 194 L C 1.289 178.199 176.870 0.067 0.000 1.125 194 L CA -0.063 54.809 54.840 0.054 0.000 0.835 194 L CB -0.338 41.739 42.059 0.030 0.000 0.953 194 L HN -0.035 nan 8.230 nan 0.000 0.454 195 L N 1.160 122.443 121.223 0.100 0.000 2.312 195 L HA 0.242 4.582 4.340 -0.000 0.000 0.287 195 L C -0.277 176.649 176.870 0.094 0.000 1.091 195 L CA 0.441 55.351 54.840 0.117 0.000 0.846 195 L CB 0.336 42.523 42.059 0.212 0.000 1.219 195 L HN 0.088 nan 8.230 nan 0.000 0.439 196 Q N 6.502 126.323 119.800 0.034 0.000 2.345 196 Q HA 0.534 4.874 4.340 -0.000 0.000 0.268 196 Q C -2.463 173.407 176.000 -0.216 0.000 1.054 196 Q CA -2.066 53.707 55.803 -0.050 0.000 0.835 196 Q CB 2.299 31.033 28.738 -0.007 0.000 1.339 196 Q HN 0.415 nan 8.270 nan 0.000 0.447 197 P HA 0.109 nan 4.420 nan 0.000 0.287 197 P C -0.661 176.353 177.300 -0.477 0.000 1.294 197 P CA -0.197 62.503 63.100 -0.667 0.000 0.776 197 P CB 0.863 31.687 31.700 -1.461 0.000 0.889 198 G N 4.194 112.757 108.800 -0.394 0.000 2.571 198 G HA2 0.221 4.181 3.960 -0.000 0.000 0.327 198 G HA3 0.221 4.181 3.960 -0.000 0.000 0.327 198 G C 0.180 174.808 174.900 -0.455 0.000 1.008 198 G CA -0.595 44.129 45.100 -0.627 0.000 1.136 198 G HN 0.523 nan 8.290 nan 0.000 0.444 199 R N 2.033 122.400 120.500 -0.222 0.000 2.570 199 R HA 0.373 4.713 4.340 -0.000 0.000 0.277 199 R C 0.182 176.404 176.300 -0.130 0.000 1.039 199 R CA 0.235 56.334 56.100 -0.002 0.000 1.065 199 R CB 0.463 30.849 30.300 0.143 0.000 0.964 199 R HN 0.425 nan 8.270 nan 0.000 0.428 200 G N 2.873 111.585 108.800 -0.146 0.000 2.617 200 G HA2 0.276 4.236 3.960 -0.000 0.000 0.306 200 G HA3 0.276 4.236 3.960 -0.000 0.000 0.306 200 G C -1.622 173.218 174.900 -0.100 0.000 1.360 200 G CA -0.546 44.490 45.100 -0.108 0.000 0.983 200 G HN 0.617 nan 8.290 nan 0.000 0.496 201 Q N 0.161 119.936 119.800 -0.042 0.000 2.348 201 Q HA 0.761 5.101 4.340 -0.000 0.000 0.271 201 Q C -0.422 175.559 176.000 -0.031 0.000 1.067 201 Q CA -0.835 54.945 55.803 -0.038 0.000 0.839 201 Q CB 2.280 31.013 28.738 -0.009 0.000 1.354 201 Q HN 0.696 nan 8.270 nan 0.000 0.447 202 I N -1.753 118.796 120.570 -0.034 0.000 3.343 202 I HA 0.672 4.842 4.170 -0.000 0.000 0.315 202 I C -1.343 174.755 176.117 -0.032 0.000 1.153 202 I CA -1.271 60.001 61.300 -0.046 0.000 0.952 202 I CB 2.480 40.470 38.000 -0.017 0.000 1.287 202 I HN 0.613 nan 8.210 nan 0.000 0.472 203 M N 2.149 121.725 119.600 -0.040 0.000 2.182 203 M HA 0.451 4.931 4.480 -0.000 0.000 0.266 203 M C -1.860 174.441 176.300 0.001 0.000 0.989 203 M CA -0.467 54.830 55.300 -0.006 0.000 1.003 203 M CB 1.620 34.218 32.600 -0.004 0.000 1.812 203 M HN 0.600 nan 8.290 nan 0.000 0.472 204 K N 2.945 123.353 120.400 0.014 0.000 2.258 204 K HA 0.625 4.945 4.320 -0.000 0.000 0.284 204 K C -0.988 175.629 176.600 0.027 0.000 1.051 204 K CA -0.460 55.834 56.287 0.012 0.000 0.923 204 K CB 2.162 34.669 32.500 0.011 0.000 1.046 204 K HN 0.447 nan 8.250 nan 0.000 0.474 205 V N 1.673 121.596 119.914 0.015 0.000 3.078 205 V HA 0.225 4.345 4.120 -0.000 0.000 0.311 205 V C -1.407 174.675 176.094 -0.019 0.000 1.138 205 V CA -0.822 61.500 62.300 0.037 0.000 1.007 205 V CB 2.273 34.148 31.823 0.087 0.000 1.045 205 V HN 0.814 nan 8.190 nan 0.000 0.432 206 D N 3.649 124.048 120.400 -0.001 0.000 2.456 206 D HA 0.600 5.240 4.640 -0.000 0.000 0.219 206 D C -0.414 175.812 176.300 -0.124 0.000 1.126 206 D CA 0.146 54.124 54.000 -0.037 0.000 0.890 206 D CB 1.274 42.089 40.800 0.024 0.000 1.025 206 D HN 0.790 nan 8.370 nan 0.000 0.511 207 A N 4.856 127.461 122.820 -0.359 0.000 3.156 207 A HA 0.393 4.713 4.320 -0.000 0.000 0.311 207 A C -2.163 174.856 177.584 -0.942 0.000 1.129 207 A CA -0.870 50.552 52.037 -1.025 0.000 0.809 207 A CB 1.109 19.422 19.000 -1.146 0.000 1.257 207 A HN 0.261 nan 8.150 nan 0.000 0.491 208 P HA -0.140 nan 4.420 nan 0.000 0.220 208 P C 1.176 178.411 177.300 -0.109 0.000 1.148 208 P CA 1.239 64.239 63.100 -0.167 0.000 0.803 208 P CB -0.129 31.588 31.700 0.029 0.000 0.782 209 W N -2.449 118.833 121.300 -0.029 0.000 2.961 209 W HA 0.171 4.831 4.660 -0.000 0.000 0.240 209 W C 0.135 176.625 176.519 -0.049 0.000 1.305 209 W CA -0.161 57.161 57.345 -0.038 0.000 1.465 209 W CB -1.272 28.171 29.460 -0.029 0.000 1.135 209 W HN -0.246 nan 8.180 nan 0.000 0.688 210 M N 2.639 121.958 119.600 -0.468 0.000 2.227 210 M HA 0.081 4.561 4.480 -0.000 0.000 0.349 210 M C 0.853 177.051 176.300 -0.169 0.000 1.443 210 M CA 0.504 55.632 55.300 -0.287 0.000 1.110 210 M CB 0.961 33.364 32.600 -0.329 0.000 1.773 210 M HN 0.085 nan 8.290 nan 0.000 0.463 211 K N 1.934 122.217 120.400 -0.194 0.000 2.474 211 K HA 0.188 4.508 4.320 -0.000 0.000 0.204 211 K C 0.018 176.454 176.600 -0.273 0.000 1.220 211 K CA 0.466 56.591 56.287 -0.270 0.000 0.966 211 K CB 0.633 32.896 32.500 -0.395 0.000 1.049 211 K HN 0.711 nan 8.250 nan 0.000 0.554 212 H N -0.394 118.706 119.070 0.050 0.000 2.710 212 H HA 0.346 4.902 4.556 -0.000 0.000 0.361 212 H C -0.391 174.942 175.328 0.009 0.000 1.175 212 H CA -1.243 54.775 56.048 -0.050 0.000 1.206 212 H CB 1.174 30.907 29.762 -0.048 0.000 1.750 212 H HN -0.131 nan 8.280 nan 0.000 0.553 213 F N -0.149 119.872 119.950 0.118 0.000 2.377 213 F HA 0.588 5.115 4.527 0.000 0.000 0.328 213 F C -0.738 175.108 175.800 0.078 0.000 1.094 213 F CA -1.225 56.809 58.000 0.056 0.000 1.093 213 F CB 0.399 39.392 39.000 -0.012 0.000 1.214 213 F HN 0.270 nan 8.300 nan 0.000 0.518 214 I N 4.579 125.318 120.570 0.281 0.000 2.623 214 I HA 0.206 4.376 4.170 -0.000 0.000 0.275 214 I C -1.153 174.969 176.117 0.008 0.000 1.108 214 I CA -0.255 61.086 61.300 0.068 0.000 1.120 214 I CB 1.115 39.063 38.000 -0.086 0.000 1.249 214 I HN 0.511 nan 8.210 nan 0.000 0.500 215 L N 5.454 126.699 121.223 0.035 0.000 2.261 215 L HA 0.399 4.739 4.340 -0.000 0.000 0.289 215 L C 0.603 177.142 176.870 -0.552 0.000 1.059 215 L CA -0.335 54.396 54.840 -0.181 0.000 0.816 215 L CB 0.768 42.731 42.059 -0.160 0.000 1.191 215 L HN 0.548 nan 8.230 nan 0.000 0.431 216 T N -0.986 113.224 114.554 -0.574 0.000 2.909 216 T HA 0.415 4.765 4.350 -0.000 0.000 0.286 216 T C -0.137 174.105 174.700 -0.764 0.000 1.002 216 T CA -0.706 60.959 62.100 -0.725 0.000 1.074 216 T CB 1.438 69.999 68.868 -0.513 0.000 0.984 216 T HN 0.385 nan 8.240 nan 0.000 0.495 217 H N 1.421 120.273 119.070 -0.364 0.000 2.529 217 H HA 0.474 5.030 4.556 -0.000 0.000 0.348 217 H C -1.090 174.218 175.328 -0.033 0.000 1.079 217 H CA -0.641 55.301 56.048 -0.177 0.000 1.198 217 H CB 2.024 31.649 29.762 -0.228 0.000 1.521 217 H HN 0.723 nan 8.280 nan 0.000 0.514 218 D N 3.885 124.369 120.400 0.139 0.000 2.621 218 D HA 0.225 4.865 4.640 -0.000 0.000 0.274 218 D C -1.965 174.425 176.300 0.151 0.000 1.215 218 D CA -2.130 51.970 54.000 0.167 0.000 0.810 218 D CB 0.887 41.794 40.800 0.179 0.000 1.248 218 D HN 0.144 nan 8.370 nan 0.000 0.517 219 P HA -0.233 nan 4.420 nan 0.000 0.220 219 P C 1.229 178.573 177.300 0.073 0.000 1.146 219 P CA 0.967 64.122 63.100 0.091 0.000 0.816 219 P CB 0.389 32.145 31.700 0.093 0.000 0.764 220 E N -0.278 119.981 120.200 0.097 0.000 2.045 220 E HA -0.206 4.144 4.350 -0.000 0.000 0.212 220 E C 0.763 177.395 176.600 0.054 0.000 1.039 220 E CA 1.559 58.001 56.400 0.070 0.000 0.860 220 E CB -0.460 29.287 29.700 0.078 0.000 0.776 220 E HN 0.308 nan 8.360 nan 0.000 0.467 221 R N 0.174 120.712 120.500 0.062 0.000 3.472 221 R HA 0.375 4.715 4.340 -0.000 0.000 0.322 221 R C 0.405 176.725 176.300 0.034 0.000 1.330 221 R CA 0.465 56.597 56.100 0.053 0.000 1.387 221 R CB 0.683 31.025 30.300 0.069 0.000 1.446 221 R HN 0.347 nan 8.270 nan 0.000 0.628 222 G N 1.125 109.925 108.800 -0.000 0.000 2.668 222 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.266 222 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.266 222 G C 0.085 174.911 174.900 -0.124 0.000 1.328 222 G CA -0.151 44.905 45.100 -0.075 0.000 0.911 222 G HN 0.479 nan 8.290 nan 0.000 0.567 223 I N -0.675 119.710 120.570 -0.308 0.000 3.045 223 I HA 0.271 4.441 4.170 -0.000 0.000 0.288 223 I C 1.594 177.560 176.117 -0.252 0.000 1.238 223 I CA 0.643 61.659 61.300 -0.473 0.000 1.396 223 I CB -0.180 37.323 38.000 -0.829 0.000 1.355 223 I HN 0.940 nan 8.210 nan 0.000 0.601 224 Y N 2.451 122.739 120.300 -0.021 0.000 4.808 224 Y HA -0.355 4.195 4.550 -0.000 0.000 0.212 224 Y C 1.515 177.531 175.900 0.193 0.000 1.003 224 Y CA 1.392 59.568 58.100 0.126 0.000 1.871 224 Y CB -2.386 36.255 38.460 0.300 0.000 1.610 224 Y HN 0.722 nan 8.280 nan 0.000 0.556 225 N N 0.038 118.889 118.700 0.252 0.000 2.346 225 N HA 0.071 4.811 4.740 -0.000 0.000 0.225 225 N C -0.261 175.333 175.510 0.141 0.000 1.144 225 N CA 0.578 53.752 53.050 0.208 0.000 0.837 225 N CB 0.233 38.825 38.487 0.176 0.000 1.069 225 N HN 0.242 nan 8.380 nan 0.000 0.487 226 S N 0.454 116.236 115.700 0.138 0.000 2.513 226 S HA 0.567 5.037 4.470 -0.000 0.000 0.299 226 S C -2.595 172.044 174.600 0.066 0.000 1.087 226 S CA -1.433 56.814 58.200 0.079 0.000 1.012 226 S CB 1.550 64.767 63.200 0.028 0.000 1.044 226 S HN 0.013 nan 8.310 nan 0.000 0.485 227 P HA 0.241 nan 4.420 nan 0.000 0.270 227 P C -1.405 175.873 177.300 -0.038 0.000 1.227 227 P CA 0.274 63.324 63.100 -0.084 0.000 0.788 227 P CB 0.083 31.729 31.700 -0.091 0.000 0.926 228 Y N -1.938 118.290 120.300 -0.121 0.000 2.641 228 Y HA 0.716 5.266 4.550 -0.000 0.000 0.333 228 Y C -1.649 174.196 175.900 -0.091 0.000 1.174 228 Y CA -1.333 56.688 58.100 -0.132 0.000 1.057 228 Y CB 0.737 39.113 38.460 -0.139 0.000 1.322 228 Y HN 0.105 nan 8.280 nan 0.000 0.457 229 I N 3.850 124.501 120.570 0.134 0.000 2.503 229 I HA 0.424 4.594 4.170 -0.000 0.000 0.282 229 I C -1.250 174.971 176.117 0.175 0.000 1.059 229 I CA -0.579 60.760 61.300 0.065 0.000 1.081 229 I CB 1.740 39.736 38.000 -0.007 0.000 1.210 229 I HN 0.572 nan 8.210 nan 0.000 0.450 230 I N 8.054 128.732 120.570 0.179 0.000 2.371 230 I HA 0.300 4.470 4.170 -0.000 0.000 0.282 230 I C -2.194 173.994 176.117 0.117 0.000 1.031 230 I CA -1.945 59.454 61.300 0.166 0.000 1.180 230 I CB 1.583 39.652 38.000 0.114 0.000 1.336 230 I HN 0.228 nan 8.210 nan 0.000 0.467 231 P HA 0.063 nan 4.420 nan 0.000 0.266 231 P C 0.301 177.700 177.300 0.165 0.000 1.215 231 P CA 0.247 63.393 63.100 0.076 0.000 0.763 231 P CB 1.056 32.785 31.700 0.048 0.000 0.806 232 G N 2.046 110.911 108.800 0.108 0.000 2.582 232 G HA2 0.151 4.111 3.960 -0.000 0.000 0.232 232 G HA3 0.151 4.111 3.960 -0.000 0.000 0.232 232 G C 0.889 175.825 174.900 0.059 0.000 1.458 232 G CA 0.103 45.309 45.100 0.177 0.000 1.062 232 G HN 0.420 nan 8.290 nan 0.000 0.566 233 T N -1.782 112.772 114.554 -0.000 0.000 3.039 233 T HA 0.104 4.454 4.350 -0.000 0.000 0.250 233 T C 1.780 176.396 174.700 -0.141 0.000 1.052 233 T CA 1.020 62.999 62.100 -0.202 0.000 1.125 233 T CB -0.049 68.751 68.868 -0.114 0.000 0.908 233 T HN 0.250 nan 8.240 nan 0.000 0.473 234 Q N -0.038 119.722 119.800 -0.067 0.000 2.245 234 Q HA 0.340 4.680 4.340 -0.000 0.000 0.250 234 Q C 0.428 176.398 176.000 -0.050 0.000 0.830 234 Q CA 0.304 56.073 55.803 -0.056 0.000 0.950 234 Q CB 1.408 30.128 28.738 -0.031 0.000 1.124 234 Q HN 0.405 nan 8.270 nan 0.000 0.502 235 T N -0.486 114.043 114.554 -0.043 0.000 2.885 235 T HA 0.487 4.837 4.350 -0.000 0.000 0.322 235 T C -1.488 173.187 174.700 -0.040 0.000 1.387 235 T CA -0.421 61.653 62.100 -0.044 0.000 1.041 235 T CB 1.597 70.453 68.868 -0.021 0.000 1.287 235 T HN -0.201 nan 8.240 nan 0.000 0.491 236 V N 3.237 123.110 119.914 -0.069 0.000 2.539 236 V HA 0.543 4.663 4.120 -0.000 0.000 0.292 236 V C 0.386 176.459 176.094 -0.035 0.000 1.045 236 V CA -0.436 61.825 62.300 -0.065 0.000 0.945 236 V CB 1.850 33.585 31.823 -0.146 0.000 0.993 236 V HN 1.045 nan 8.190 nan 0.000 0.464 237 T N 6.148 120.699 114.554 -0.005 0.000 2.743 237 T HA 0.536 4.886 4.350 -0.000 0.000 0.292 237 T C -0.295 174.374 174.700 -0.051 0.000 0.972 237 T CA -0.419 61.682 62.100 0.002 0.000 0.967 237 T CB 0.826 69.730 68.868 0.061 0.000 0.926 237 T HN 0.160 nan 8.240 nan 0.000 0.459 238 L N 2.308 123.460 121.223 -0.119 0.000 2.488 238 L HA 0.924 5.264 4.340 -0.000 0.000 0.249 238 L C 1.097 177.710 176.870 -0.429 0.000 1.151 238 L CA 0.276 54.967 54.840 -0.248 0.000 0.806 238 L CB 0.309 42.266 42.059 -0.169 0.000 1.261 238 L HN 0.985 nan 8.230 nan 0.000 0.484 239 G N -1.380 107.045 108.800 -0.625 0.000 2.359 239 G HA2 0.506 4.466 3.960 -0.000 0.000 0.314 239 G HA3 0.506 4.466 3.960 -0.000 0.000 0.314 239 G C -0.518 173.805 174.900 -0.962 0.000 1.364 239 G CA -0.063 44.596 45.100 -0.735 0.000 0.978 239 G HN 1.159 nan 8.290 nan 0.000 0.615 240 G N -1.040 107.545 108.800 -0.358 0.000 3.643 240 G HA2 0.481 4.441 3.960 -0.000 0.000 0.232 240 G HA3 0.481 4.441 3.960 -0.000 0.000 0.232 240 G C -1.026 173.957 174.900 0.139 0.000 3.381 240 G CA 0.126 45.243 45.100 0.028 0.000 0.783 240 G HN 1.144 nan 8.290 nan 0.000 0.357 241 I N 0.954 121.636 120.570 0.185 0.000 2.439 241 I HA 0.698 4.868 4.170 -0.000 0.000 0.285 241 I C -1.190 175.075 176.117 0.248 0.000 1.021 241 I CA -1.288 60.115 61.300 0.172 0.000 1.091 241 I CB 1.526 39.573 38.000 0.080 0.000 1.242 241 I HN 0.153 nan 8.210 nan 0.000 0.439 242 F N 6.074 126.114 119.950 0.151 0.000 2.477 242 F HA 0.594 5.121 4.527 -0.000 0.000 0.335 242 F C -0.555 175.307 175.800 0.103 0.000 1.130 242 F CA -0.180 57.914 58.000 0.157 0.000 0.948 242 F CB 1.319 40.438 39.000 0.197 0.000 1.154 242 F HN 0.381 nan 8.300 nan 0.000 0.439 243 Q N 6.799 126.625 119.800 0.044 0.000 2.786 243 Q HA 0.336 4.676 4.340 -0.000 0.000 0.240 243 Q C -1.084 174.909 176.000 -0.012 0.000 0.928 243 Q CA -0.458 55.398 55.803 0.089 0.000 0.721 243 Q CB 2.110 30.883 28.738 0.059 0.000 1.318 243 Q HN 0.639 nan 8.270 nan 0.000 0.474 244 L N 0.813 122.100 121.223 0.106 0.000 2.456 244 L HA 0.176 4.516 4.340 -0.000 0.000 0.272 244 L C 1.324 178.173 176.870 -0.035 0.000 1.189 244 L CA 1.216 56.078 54.840 0.037 0.000 0.846 244 L CB 0.413 42.578 42.059 0.178 0.000 1.111 244 L HN 1.014 nan 8.230 nan 0.000 0.475 245 G N 1.874 110.585 108.800 -0.148 0.000 2.189 245 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.267 245 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.267 245 G C 0.401 175.205 174.900 -0.160 0.000 0.975 245 G CA 0.172 45.192 45.100 -0.134 0.000 0.644 245 G HN 0.655 nan 8.290 nan 0.000 0.537 246 N N 0.113 118.691 118.700 -0.202 0.000 2.439 246 N HA 0.298 5.038 4.740 -0.000 0.000 0.243 246 N C 0.479 175.863 175.510 -0.210 0.000 1.088 246 N CA -0.488 52.511 53.050 -0.084 0.000 0.940 246 N CB 0.103 38.598 38.487 0.013 0.000 1.180 246 N HN 0.387 nan 8.380 nan 0.000 0.505 247 W N 1.590 122.816 121.300 -0.124 0.000 3.353 247 W HA 0.209 4.869 4.660 0.000 0.000 0.304 247 W C 1.157 177.662 176.519 -0.022 0.000 1.273 247 W CA -0.446 56.696 57.345 -0.340 0.000 1.773 247 W CB 0.244 29.545 29.460 -0.265 0.000 1.095 247 W HN 0.344 nan 8.180 nan 0.000 0.676 248 S N 1.866 117.761 115.700 0.324 0.000 2.465 248 S HA -0.016 4.454 4.470 -0.000 0.000 0.280 248 S C 0.454 175.346 174.600 0.486 0.000 1.232 248 S CA -0.098 58.303 58.200 0.334 0.000 1.066 248 S CB 0.302 63.629 63.200 0.212 0.000 0.929 248 S HN 0.282 nan 8.310 nan 0.000 0.494 249 E N 5.455 125.944 120.200 0.482 0.000 2.698 249 E HA 0.327 4.677 4.350 -0.000 0.000 0.242 249 E C -0.542 176.143 176.600 0.142 0.000 1.243 249 E CA -0.268 56.335 56.400 0.338 0.000 1.483 249 E CB 0.032 30.006 29.700 0.457 0.000 1.495 249 E HN 0.731 nan 8.360 nan 0.000 0.440 250 L N -0.589 120.701 121.223 0.111 0.000 2.445 250 L HA 0.575 4.915 4.340 -0.000 0.000 0.262 250 L C -0.987 175.912 176.870 0.049 0.000 0.974 250 L CA -1.122 53.758 54.840 0.067 0.000 0.822 250 L CB 1.770 43.874 42.059 0.075 0.000 1.339 250 L HN -0.125 nan 8.230 nan 0.000 0.409 251 N N 2.580 121.299 118.700 0.032 0.000 2.441 251 N HA 0.063 4.803 4.740 -0.000 0.000 0.251 251 N C -0.883 174.653 175.510 0.044 0.000 1.242 251 N CA 0.231 53.302 53.050 0.035 0.000 0.898 251 N CB 0.488 38.996 38.487 0.035 0.000 1.100 251 N HN 0.644 nan 8.380 nan 0.000 0.443 252 N N 0.750 119.484 118.700 0.056 0.000 2.321 252 N HA 0.231 4.971 4.740 -0.000 0.000 0.299 252 N C 0.680 176.233 175.510 0.071 0.000 1.048 252 N CA -0.590 52.495 53.050 0.059 0.000 0.836 252 N CB 1.153 39.678 38.487 0.064 0.000 1.269 252 N HN 0.402 nan 8.380 nan 0.000 0.486 253 I N 2.711 123.308 120.570 0.045 0.000 2.361 253 I HA -0.199 3.971 4.170 -0.000 0.000 0.251 253 I C 1.586 177.755 176.117 0.086 0.000 1.133 253 I CA 1.751 63.071 61.300 0.033 0.000 1.413 253 I CB 0.002 37.995 38.000 -0.012 0.000 1.073 253 I HN 0.706 nan 8.210 nan 0.000 0.424 254 Q N -0.721 119.126 119.800 0.079 0.000 2.269 254 Q HA -0.091 4.249 4.340 -0.000 0.000 0.201 254 Q C 1.614 177.674 176.000 0.100 0.000 0.946 254 Q CA 1.162 57.017 55.803 0.086 0.000 0.877 254 Q CB -0.223 28.555 28.738 0.067 0.000 0.963 254 Q HN 0.373 nan 8.270 nan 0.000 0.472 255 D N 0.631 121.090 120.400 0.098 0.000 2.117 255 D HA -0.177 4.463 4.640 -0.000 0.000 0.198 255 D C 1.703 178.069 176.300 0.109 0.000 0.982 255 D CA 1.383 55.437 54.000 0.089 0.000 0.828 255 D CB -0.295 40.549 40.800 0.072 0.000 0.967 255 D HN 0.410 nan 8.370 nan 0.000 0.464 256 H N 0.793 119.885 119.070 0.037 0.000 2.353 256 H HA -0.108 4.448 4.556 0.000 0.000 0.298 256 H C 1.578 176.961 175.328 0.091 0.000 1.103 256 H CA 2.075 58.151 56.048 0.046 0.000 1.293 256 H CB 0.155 29.923 29.762 0.010 0.000 1.372 256 H HN -0.005 nan 8.280 nan 0.000 0.501 257 N N -0.561 118.284 118.700 0.242 0.000 2.270 257 N HA -0.093 4.647 4.740 -0.000 0.000 0.181 257 N C 1.818 177.412 175.510 0.140 0.000 1.016 257 N CA 1.510 54.687 53.050 0.212 0.000 0.870 257 N CB -0.503 38.098 38.487 0.190 0.000 0.979 257 N HN 0.416 nan 8.380 nan 0.000 0.431 258 T N 2.326 116.938 114.554 0.097 0.000 2.746 258 T HA 0.010 4.360 4.350 -0.000 0.000 0.267 258 T C 1.936 176.650 174.700 0.023 0.000 1.039 258 T CA 0.540 62.677 62.100 0.062 0.000 1.142 258 T CB -0.013 68.889 68.868 0.057 0.000 0.866 258 T HN 0.098 nan 8.240 nan 0.000 0.444 259 I N -0.079 120.490 120.570 -0.002 0.000 2.226 259 I HA -0.148 4.022 4.170 -0.000 0.000 0.245 259 I C 2.203 178.296 176.117 -0.041 0.000 1.100 259 I CA 1.216 62.478 61.300 -0.064 0.000 1.374 259 I CB -1.075 36.872 38.000 -0.088 0.000 1.057 259 I HN 0.489 nan 8.210 nan 0.000 0.413 260 W N 2.107 123.285 121.300 -0.203 0.000 2.484 260 W HA -0.172 4.488 4.660 0.000 0.000 0.320 260 W C 2.466 178.942 176.519 -0.073 0.000 1.159 260 W CA 1.051 58.297 57.345 -0.164 0.000 1.352 260 W CB -0.275 29.059 29.460 -0.209 0.000 1.185 260 W HN 0.048 nan 8.180 nan 0.000 0.470 261 E N -0.027 120.286 120.200 0.188 0.000 2.136 261 E HA -0.211 4.139 4.350 -0.000 0.000 0.202 261 E C 2.226 178.811 176.600 -0.025 0.000 1.019 261 E CA 2.511 58.965 56.400 0.090 0.000 0.819 261 E CB -1.075 28.703 29.700 0.130 0.000 0.739 261 E HN 0.392 nan 8.360 nan 0.000 0.458 262 G N -0.970 107.814 108.800 -0.027 0.000 2.403 262 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 262 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 262 G C 1.732 176.578 174.900 -0.090 0.000 1.154 262 G CA 0.791 45.870 45.100 -0.035 0.000 0.784 262 G HN 0.354 nan 8.290 nan 0.000 0.538 263 C N -0.194 118.998 119.300 -0.179 0.000 2.450 263 C HA 0.032 4.492 4.460 -0.000 0.000 0.279 263 C C 3.078 177.919 174.990 -0.247 0.000 1.335 263 C CA 0.445 59.325 59.018 -0.229 0.000 1.749 263 C CB -1.064 26.495 27.740 -0.302 0.000 1.963 263 C HN 0.586 nan 8.230 nan 0.000 0.501 264 C N -0.204 118.892 119.300 -0.341 0.000 2.446 264 C HA -0.089 4.371 4.460 -0.000 0.000 0.277 264 C C 2.841 177.756 174.990 -0.124 0.000 1.275 264 C CA 0.839 59.671 59.018 -0.310 0.000 1.727 264 C CB -1.334 26.166 27.740 -0.399 0.000 2.010 264 C HN 0.601 nan 8.230 nan 0.000 0.486 265 R N 0.347 120.805 120.500 -0.070 0.000 2.139 265 R HA -0.145 4.195 4.340 -0.000 0.000 0.243 265 R C 2.041 178.377 176.300 0.059 0.000 1.145 265 R CA 1.304 57.408 56.100 0.008 0.000 0.976 265 R CB -0.287 30.032 30.300 0.031 0.000 0.866 265 R HN 0.535 nan 8.270 nan 0.000 0.449 266 L N -0.318 120.933 121.223 0.047 0.000 1.993 266 L HA -0.084 4.256 4.340 -0.000 0.000 0.206 266 L C 0.543 177.494 176.870 0.136 0.000 1.074 266 L CA 1.129 56.038 54.840 0.115 0.000 0.746 266 L CB -0.000 42.065 42.059 0.011 0.000 0.896 266 L HN 0.110 nan 8.230 nan 0.000 0.435 267 E N -0.705 119.520 120.200 0.042 0.000 2.256 267 E HA 0.182 4.532 4.350 -0.000 0.000 0.243 267 E C -1.998 174.602 176.600 -0.000 0.000 0.925 267 E CA -2.239 54.188 56.400 0.045 0.000 0.748 267 E CB 1.272 31.003 29.700 0.052 0.000 1.206 267 E HN -0.028 nan 8.360 nan 0.000 0.428 268 P HA -0.154 nan 4.420 nan 0.000 0.219 268 P C 1.108 178.426 177.300 0.031 0.000 1.146 268 P CA 1.384 64.481 63.100 -0.006 0.000 0.808 268 P CB 0.037 31.736 31.700 -0.001 0.000 0.779 269 T N -3.035 111.577 114.554 0.095 0.000 2.918 269 T HA -0.157 4.193 4.350 -0.000 0.000 0.271 269 T C 1.614 176.493 174.700 0.299 0.000 1.104 269 T CA 0.847 63.067 62.100 0.199 0.000 1.114 269 T CB -1.025 68.066 68.868 0.371 0.000 0.855 269 T HN -0.080 nan 8.240 nan 0.000 0.518 270 L N 0.646 121.942 121.223 0.122 0.000 2.217 270 L HA 0.275 4.615 4.340 -0.000 0.000 0.211 270 L C 2.381 179.211 176.870 -0.067 0.000 1.107 270 L CA 1.259 56.090 54.840 -0.015 0.000 0.783 270 L CB -0.616 41.296 42.059 -0.244 0.000 0.919 270 L HN 0.218 nan 8.230 nan 0.000 0.442 271 K N -0.502 119.877 120.400 -0.036 0.000 2.589 271 K HA -0.113 4.207 4.320 -0.000 0.000 0.195 271 K C 0.900 177.676 176.600 0.294 0.000 1.040 271 K CA 0.466 56.813 56.287 0.099 0.000 0.950 271 K CB -0.050 32.499 32.500 0.081 0.000 0.781 271 K HN 0.350 nan 8.250 nan 0.000 0.486 272 N N -0.731 118.138 118.700 0.283 0.000 2.129 272 N HA 0.067 4.807 4.740 -0.000 0.000 0.222 272 N C -0.525 175.185 175.510 0.333 0.000 1.303 272 N CA 0.025 53.242 53.050 0.279 0.000 0.897 272 N CB 0.847 39.439 38.487 0.175 0.000 1.093 272 N HN 0.008 nan 8.380 nan 0.000 0.501 273 A N 1.545 124.597 122.820 0.388 0.000 2.498 273 A HA 0.238 4.558 4.320 -0.000 0.000 0.239 273 A C 0.581 178.349 177.584 0.307 0.000 1.068 273 A CA 0.003 52.238 52.037 0.331 0.000 0.766 273 A CB 0.223 19.329 19.000 0.178 0.000 1.003 273 A HN 0.242 nan 8.150 nan 0.000 0.497 274 R N 1.976 122.594 120.500 0.196 0.000 2.491 274 R HA 0.342 4.682 4.340 -0.000 0.000 0.283 274 R C -0.661 175.705 176.300 0.111 0.000 1.072 274 R CA 0.053 56.229 56.100 0.127 0.000 1.048 274 R CB -0.177 30.177 30.300 0.090 0.000 0.983 274 R HN 0.575 nan 8.270 nan 0.000 0.450 275 I N 6.748 127.359 120.570 0.069 0.000 2.396 275 I HA 0.031 4.201 4.170 -0.000 0.000 0.289 275 I C 0.669 176.809 176.117 0.039 0.000 1.056 275 I CA -0.302 61.034 61.300 0.059 0.000 1.365 275 I CB 0.825 38.834 38.000 0.016 0.000 1.407 275 I HN 0.637 nan 8.210 nan 0.000 0.509 276 I N 4.331 124.925 120.570 0.041 0.000 2.947 276 I HA 0.293 4.463 4.170 -0.000 0.000 0.263 276 I C 1.127 177.257 176.117 0.022 0.000 1.130 276 I CA 0.510 61.826 61.300 0.026 0.000 1.448 276 I CB -0.644 37.368 38.000 0.020 0.000 1.222 276 I HN 0.605 nan 8.210 nan 0.000 0.453 277 G N 0.746 109.562 108.800 0.027 0.000 2.718 277 G HA2 0.571 4.531 3.960 -0.000 0.000 0.295 277 G HA3 0.571 4.531 3.960 -0.000 0.000 0.295 277 G C -1.299 173.620 174.900 0.031 0.000 1.421 277 G CA -0.335 44.779 45.100 0.024 0.000 0.902 277 G HN 0.026 nan 8.290 nan 0.000 0.501 278 E N 0.572 120.790 120.200 0.031 0.000 2.246 278 E HA 0.505 4.855 4.350 -0.000 0.000 0.266 278 E C -0.595 176.013 176.600 0.014 0.000 0.880 278 E CA -0.820 55.600 56.400 0.034 0.000 0.762 278 E CB 2.414 32.156 29.700 0.070 0.000 1.180 278 E HN 0.265 nan 8.360 nan 0.000 0.416 279 R N 0.831 121.329 120.500 -0.002 0.000 2.905 279 R HA 0.641 4.981 4.340 -0.000 0.000 0.260 279 R C -0.865 175.404 176.300 -0.052 0.000 1.086 279 R CA -0.745 55.341 56.100 -0.023 0.000 0.978 279 R CB 2.277 32.563 30.300 -0.024 0.000 1.215 279 R HN 0.444 nan 8.270 nan 0.000 0.480 280 T N -0.174 114.322 114.554 -0.096 0.000 2.952 280 T HA 0.652 5.002 4.350 -0.000 0.000 0.305 280 T C -0.489 174.014 174.700 -0.329 0.000 1.064 280 T CA -0.725 61.266 62.100 -0.182 0.000 1.008 280 T CB 2.323 71.096 68.868 -0.158 0.000 1.078 280 T HN 0.727 nan 8.240 nan 0.000 0.459 281 G N 0.920 109.461 108.800 -0.432 0.000 2.733 281 G HA2 0.755 4.715 3.960 -0.000 0.000 0.288 281 G HA3 0.755 4.715 3.960 -0.000 0.000 0.288 281 G C -1.928 172.524 174.900 -0.746 0.000 1.373 281 G CA -0.721 44.046 45.100 -0.555 0.000 0.895 281 G HN 0.487 nan 8.290 nan 0.000 0.479 282 F N 0.363 120.207 119.950 -0.177 0.000 2.460 282 F HA 0.511 5.038 4.527 0.000 0.000 0.341 282 F C 0.721 176.339 175.800 -0.304 0.000 1.130 282 F CA -0.964 56.850 58.000 -0.311 0.000 0.962 282 F CB 1.909 40.634 39.000 -0.458 0.000 1.171 282 F HN 0.105 nan 8.300 nan 0.000 0.436 283 R N 3.404 123.833 120.500 -0.118 0.000 2.370 283 R HA 0.185 4.525 4.340 -0.000 0.000 0.309 283 R C -2.306 173.940 176.300 -0.090 0.000 1.059 283 R CA -1.496 54.552 56.100 -0.086 0.000 0.981 283 R CB 0.124 30.394 30.300 -0.050 0.000 0.972 283 R HN 0.245 nan 8.270 nan 0.000 0.437 284 P HA -0.035 nan 4.420 nan 0.000 0.235 284 P C -0.487 176.831 177.300 0.031 0.000 1.670 284 P CA 0.187 63.272 63.100 -0.026 0.000 1.017 284 P CB 0.005 31.727 31.700 0.038 0.000 1.945 285 V N 2.682 122.619 119.914 0.037 0.000 2.529 285 V HA 0.082 4.202 4.120 -0.000 0.000 0.292 285 V C 0.967 177.108 176.094 0.079 0.000 1.028 285 V CA 0.560 62.935 62.300 0.125 0.000 1.074 285 V CB -0.113 31.830 31.823 0.200 0.000 0.958 285 V HN 0.363 nan 8.190 nan 0.000 0.481 286 R N 5.643 126.184 120.500 0.069 0.000 2.522 286 R HA 0.305 4.645 4.340 -0.000 0.000 0.273 286 R C -2.305 174.000 176.300 0.008 0.000 1.133 286 R CA -1.381 54.735 56.100 0.027 0.000 0.969 286 R CB 2.317 32.609 30.300 -0.014 0.000 1.235 286 R HN 0.395 nan 8.270 nan 0.000 0.433 287 P HA -0.238 nan 4.420 nan 0.000 0.222 287 P C -0.740 176.541 177.300 -0.031 0.000 1.154 287 P CA 1.548 64.638 63.100 -0.017 0.000 0.874 287 P CB 0.171 31.862 31.700 -0.014 0.000 0.787 288 Q N -2.598 117.182 119.800 -0.033 0.000 2.378 288 Q HA 0.355 4.695 4.340 -0.000 0.000 0.262 288 Q C -1.012 174.950 176.000 -0.063 0.000 0.978 288 Q CA -0.575 55.212 55.803 -0.027 0.000 0.918 288 Q CB -0.234 28.488 28.738 -0.027 0.000 1.415 288 Q HN -0.097 nan 8.270 nan 0.000 0.409 289 I N 2.259 122.799 120.570 -0.049 0.000 2.919 289 I HA -0.078 4.092 4.170 -0.000 0.000 0.299 289 I C 0.698 176.679 176.117 -0.226 0.000 1.221 289 I CA 0.390 61.569 61.300 -0.203 0.000 1.424 289 I CB 0.246 38.122 38.000 -0.207 0.000 1.358 289 I HN 0.612 nan 8.210 nan 0.000 0.551 290 R N 6.521 126.761 120.500 -0.434 0.000 2.609 290 R HA 0.193 4.533 4.340 -0.000 0.000 0.271 290 R C -0.957 175.172 176.300 -0.285 0.000 1.403 290 R CA -0.490 55.338 56.100 -0.453 0.000 1.138 290 R CB -0.012 29.759 30.300 -0.882 0.000 1.142 290 R HN 0.456 nan 8.270 nan 0.000 0.559 291 L N 5.153 126.319 121.223 -0.095 0.000 2.337 291 L HA 0.359 4.699 4.340 -0.000 0.000 0.269 291 L C -0.840 176.062 176.870 0.054 0.000 1.018 291 L CA -0.040 54.788 54.840 -0.021 0.000 0.876 291 L CB 0.736 42.734 42.059 -0.102 0.000 1.236 291 L HN 0.695 nan 8.230 nan 0.000 0.436 292 E N 3.371 123.620 120.200 0.081 0.000 2.421 292 E HA 0.538 4.888 4.350 -0.000 0.000 0.265 292 E C -1.323 175.325 176.600 0.081 0.000 0.990 292 E CA -1.246 55.206 56.400 0.087 0.000 0.874 292 E CB 1.735 31.485 29.700 0.085 0.000 1.646 292 E HN 0.348 nan 8.360 nan 0.000 0.451 293 R N 0.758 121.291 120.500 0.055 0.000 2.483 293 R HA 0.253 4.593 4.340 -0.000 0.000 0.303 293 R C -1.436 174.864 176.300 0.001 0.000 0.987 293 R CA -0.320 55.785 56.100 0.008 0.000 0.881 293 R CB 1.724 32.025 30.300 0.001 0.000 1.177 293 R HN 0.684 nan 8.270 nan 0.000 0.451 294 E N 3.318 123.492 120.200 -0.043 0.000 2.212 294 E HA 0.181 4.531 4.350 -0.000 0.000 0.268 294 E C -0.987 175.561 176.600 -0.087 0.000 0.902 294 E CA -0.768 55.611 56.400 -0.035 0.000 0.779 294 E CB 1.458 31.172 29.700 0.024 0.000 1.172 294 E HN 0.411 nan 8.360 nan 0.000 0.409 295 Q N 3.706 123.471 119.800 -0.059 0.000 2.472 295 Q HA 0.193 4.533 4.340 -0.000 0.000 0.227 295 Q C -0.414 175.542 176.000 -0.073 0.000 1.156 295 Q CA -0.430 55.334 55.803 -0.065 0.000 0.924 295 Q CB 0.353 29.066 28.738 -0.041 0.000 1.354 295 Q HN 0.466 nan 8.270 nan 0.000 0.525 296 L N 3.757 124.911 121.223 -0.114 0.000 2.410 296 L HA 0.092 4.432 4.340 -0.000 0.000 0.273 296 L C 0.353 177.186 176.870 -0.062 0.000 1.144 296 L CA 0.140 54.907 54.840 -0.122 0.000 0.863 296 L CB 0.429 42.350 42.059 -0.230 0.000 1.140 296 L HN 0.411 nan 8.230 nan 0.000 0.463 297 R N 2.293 122.773 120.500 -0.034 0.000 2.347 297 R HA 0.362 4.702 4.340 -0.000 0.000 0.304 297 R C -0.418 175.884 176.300 0.002 0.000 1.072 297 R CA -0.217 55.876 56.100 -0.012 0.000 0.980 297 R CB 0.300 30.599 30.300 -0.002 0.000 0.986 297 R HN 0.634 nan 8.270 nan 0.000 0.448 298 T N 2.395 116.951 114.554 0.003 0.000 3.160 298 T HA 0.356 4.706 4.350 -0.000 0.000 0.344 298 T C 0.855 175.561 174.700 0.010 0.000 0.981 298 T CA 0.336 62.444 62.100 0.014 0.000 1.170 298 T CB 0.508 69.386 68.868 0.017 0.000 1.016 298 T HN 0.937 nan 8.240 nan 0.000 0.492 299 G N 6.984 115.791 108.800 0.012 0.000 2.692 299 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.339 299 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.339 299 G C -0.527 174.375 174.900 0.004 0.000 1.226 299 G CA 0.770 45.875 45.100 0.009 0.000 0.979 299 G HN 0.700 nan 8.290 nan 0.000 0.549 300 P HA 0.114 nan 4.420 nan 0.000 0.205 300 P C 1.284 178.582 177.300 -0.003 0.000 1.203 300 P CA 2.480 65.580 63.100 -0.000 0.000 0.926 300 P CB -0.476 31.224 31.700 -0.000 0.000 0.767 301 S N -1.452 114.245 115.700 -0.005 0.000 2.798 301 S HA 0.398 4.868 4.470 -0.000 0.000 0.312 301 S C -0.100 174.494 174.600 -0.010 0.000 1.122 301 S CA -0.927 57.268 58.200 -0.009 0.000 0.949 301 S CB 0.861 64.054 63.200 -0.011 0.000 1.235 301 S HN 0.047 nan 8.310 nan 0.000 0.552 302 N N 0.106 118.796 118.700 -0.017 0.000 2.495 302 N HA 0.582 5.322 4.740 -0.000 0.000 0.280 302 N C -1.114 174.382 175.510 -0.023 0.000 1.168 302 N CA -0.460 52.577 53.050 -0.023 0.000 0.978 302 N CB 1.256 39.724 38.487 -0.032 0.000 1.191 302 N HN 0.823 nan 8.380 nan 0.000 0.497 303 T N -1.527 113.010 114.554 -0.028 0.000 2.890 303 T HA 0.250 4.600 4.350 -0.000 0.000 0.295 303 T C -0.656 174.013 174.700 -0.052 0.000 0.993 303 T CA -0.991 61.094 62.100 -0.025 0.000 0.979 303 T CB 1.514 70.382 68.868 -0.000 0.000 0.967 303 T HN 0.215 nan 8.240 nan 0.000 0.441 304 E N 1.594 121.763 120.200 -0.053 0.000 2.384 304 E HA 0.333 4.683 4.350 -0.000 0.000 0.266 304 E C -0.670 175.874 176.600 -0.095 0.000 1.012 304 E CA -0.257 56.098 56.400 -0.076 0.000 0.901 304 E CB 1.982 31.643 29.700 -0.066 0.000 0.967 304 E HN 0.548 nan 8.360 nan 0.000 0.435 305 V N 5.475 125.290 119.914 -0.165 0.000 2.577 305 V HA 0.387 4.507 4.120 -0.000 0.000 0.303 305 V C -0.723 175.215 176.094 -0.260 0.000 1.042 305 V CA -0.637 61.510 62.300 -0.254 0.000 0.872 305 V CB 1.303 32.814 31.823 -0.520 0.000 0.998 305 V HN 0.479 nan 8.190 nan 0.000 0.423 306 I N 6.538 127.008 120.570 -0.167 0.000 2.339 306 I HA 0.471 4.641 4.170 -0.000 0.000 0.290 306 I C -0.392 175.677 176.117 -0.080 0.000 0.994 306 I CA -0.490 60.752 61.300 -0.097 0.000 1.191 306 I CB 1.288 39.298 38.000 0.016 0.000 1.343 306 I HN 0.646 nan 8.210 nan 0.000 0.458 307 H N 4.688 123.823 119.070 0.108 0.000 2.473 307 H HA 0.368 4.924 4.556 -0.000 0.000 0.327 307 H C -0.275 175.133 175.328 0.134 0.000 1.105 307 H CA -0.417 55.750 56.048 0.198 0.000 1.280 307 H CB 1.047 30.942 29.762 0.222 0.000 1.450 307 H HN 0.448 nan 8.280 nan 0.000 0.492 308 N N 3.283 122.210 118.700 0.377 0.000 2.827 308 N HA 0.093 4.833 4.740 -0.000 0.000 0.240 308 N C -1.981 173.768 175.510 0.399 0.000 1.352 308 N CA -0.576 52.614 53.050 0.233 0.000 0.760 308 N CB 0.160 38.750 38.487 0.171 0.000 1.426 308 N HN 0.595 nan 8.380 nan 0.000 0.561 309 Y N -0.640 119.706 120.300 0.077 0.000 2.725 309 Y HA 0.697 5.247 4.550 -0.000 0.000 0.333 309 Y C 0.482 176.265 175.900 -0.195 0.000 1.242 309 Y CA -0.846 57.292 58.100 0.064 0.000 1.059 309 Y CB 0.621 39.150 38.460 0.116 0.000 1.306 309 Y HN 0.377 nan 8.280 nan 0.000 0.454 310 G N 1.414 110.253 108.800 0.065 0.000 2.470 310 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.286 310 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.286 310 G C -0.868 173.869 174.900 -0.273 0.000 1.115 310 G CA 0.257 45.306 45.100 -0.084 0.000 1.122 310 G HN 1.091 nan 8.290 nan 0.000 0.522 311 H N -0.013 118.980 119.070 -0.128 0.000 2.524 311 H HA 0.468 5.024 4.556 0.000 0.000 0.299 311 H C 1.906 176.859 175.328 -0.624 0.000 1.074 311 H CA 0.748 56.565 56.048 -0.385 0.000 1.115 311 H CB 0.269 29.856 29.762 -0.290 0.000 1.522 311 H HN 1.231 nan 8.280 nan 0.000 0.543 312 G N 0.595 109.321 108.800 -0.124 0.000 2.549 312 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.338 312 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.338 312 G C 1.400 176.457 174.900 0.262 0.000 1.342 312 G CA 0.094 45.324 45.100 0.216 0.000 0.935 312 G HN 0.578 nan 8.290 nan 0.000 0.534 313 G N -0.915 108.286 108.800 0.669 0.000 3.279 313 G HA2 0.409 4.369 3.960 -0.000 0.000 0.230 313 G HA3 0.409 4.369 3.960 -0.000 0.000 0.230 313 G C 0.505 175.621 174.900 0.361 0.000 1.230 313 G CA 1.269 46.600 45.100 0.386 0.000 0.891 313 G HN 1.409 nan 8.290 nan 0.000 0.518 314 Y N -3.136 117.282 120.300 0.196 0.000 2.685 314 Y HA 0.487 5.037 4.550 -0.000 0.000 0.257 314 Y C 1.356 177.318 175.900 0.103 0.000 1.053 314 Y CA -1.728 56.430 58.100 0.097 0.000 1.106 314 Y CB -0.290 38.251 38.460 0.135 0.000 1.193 314 Y HN -0.070 nan 8.280 nan 0.000 0.602 315 G N 1.894 110.641 108.800 -0.088 0.000 2.545 315 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 315 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 315 G C 1.408 176.316 174.900 0.014 0.000 1.218 315 G CA 1.477 46.522 45.100 -0.092 0.000 0.787 315 G HN 0.334 nan 8.290 nan 0.000 0.571 316 L N 0.930 122.175 121.223 0.036 0.000 1.990 316 L HA -0.132 4.208 4.340 -0.000 0.000 0.213 316 L C 3.175 180.183 176.870 0.230 0.000 1.072 316 L CA 2.374 57.270 54.840 0.094 0.000 0.755 316 L CB -1.804 40.255 42.059 -0.000 0.000 0.889 316 L HN 0.241 nan 8.230 nan 0.000 0.432 317 T N -0.333 114.292 114.554 0.117 0.000 2.685 317 T HA -0.247 4.103 4.350 -0.000 0.000 0.268 317 T C 1.775 176.619 174.700 0.240 0.000 1.034 317 T CA 1.757 63.865 62.100 0.015 0.000 1.149 317 T CB -0.104 68.572 68.868 -0.321 0.000 0.860 317 T HN 0.289 nan 8.240 nan 0.000 0.449 318 I N 0.318 121.045 120.570 0.261 0.000 4.154 318 I HA 0.136 4.306 4.170 -0.000 0.000 0.334 318 I C 1.910 178.161 176.117 0.224 0.000 1.371 318 I CA -0.071 61.424 61.300 0.325 0.000 1.110 318 I CB 0.096 38.334 38.000 0.396 0.000 1.085 318 I HN 0.340 nan 8.210 nan 0.000 0.398 319 H N -0.264 118.899 119.070 0.155 0.000 2.357 319 H HA -0.302 4.254 4.556 -0.000 0.000 0.296 319 H C 1.955 177.383 175.328 0.167 0.000 1.108 319 H CA 2.446 58.541 56.048 0.080 0.000 1.273 319 H CB -0.632 29.206 29.762 0.127 0.000 1.367 319 H HN 0.554 nan 8.280 nan 0.000 0.498 320 W N 2.110 122.925 121.300 -0.808 0.000 2.408 320 W HA -0.027 4.633 4.660 0.000 0.000 0.311 320 W C 2.586 178.924 176.519 -0.303 0.000 1.190 320 W CA 1.136 58.084 57.345 -0.662 0.000 1.321 320 W CB -0.443 28.650 29.460 -0.613 0.000 1.143 320 W HN 0.464 nan 8.180 nan 0.000 0.501 321 G N 0.361 109.133 108.800 -0.047 0.000 2.517 321 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.222 321 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.222 321 G C 1.276 175.813 174.900 -0.605 0.000 1.109 321 G CA 1.452 46.491 45.100 -0.103 0.000 0.746 321 G HN 0.361 nan 8.290 nan 0.000 0.576 322 C N 0.256 119.215 119.300 -0.568 0.000 2.564 322 C HA 0.427 4.887 4.460 -0.000 0.000 0.281 322 C C 3.407 178.119 174.990 -0.463 0.000 1.314 322 C CA 0.449 59.075 59.018 -0.654 0.000 1.706 322 C CB -0.806 26.727 27.740 -0.345 0.000 2.109 322 C HN 0.542 nan 8.230 nan 0.000 0.502 323 A N 0.136 122.709 122.820 -0.412 0.000 2.194 323 A HA -0.095 4.225 4.320 -0.000 0.000 0.220 323 A C 2.004 179.271 177.584 -0.528 0.000 1.162 323 A CA 1.448 53.235 52.037 -0.417 0.000 0.674 323 A CB -0.535 18.203 19.000 -0.437 0.000 0.789 323 A HN 0.695 nan 8.150 nan 0.000 0.470 324 L N -2.304 118.563 121.223 -0.594 0.000 2.470 324 L HA 0.050 4.390 4.340 -0.000 0.000 0.219 324 L C 2.392 179.115 176.870 -0.246 0.000 1.071 324 L CA 0.937 55.497 54.840 -0.467 0.000 0.850 324 L CB -0.067 41.671 42.059 -0.535 0.000 1.040 324 L HN 0.440 nan 8.230 nan 0.000 0.475 325 E N 1.052 121.089 120.200 -0.271 0.000 2.072 325 E HA -0.156 4.194 4.350 -0.000 0.000 0.190 325 E C 2.129 178.677 176.600 -0.086 0.000 0.982 325 E CA 1.471 57.786 56.400 -0.143 0.000 0.803 325 E CB 0.026 29.580 29.700 -0.244 0.000 0.755 325 E HN 0.326 nan 8.360 nan 0.000 0.453 326 A N 0.654 123.390 122.820 -0.140 0.000 1.972 326 A HA -0.065 4.255 4.320 -0.000 0.000 0.219 326 A C 2.363 179.970 177.584 0.037 0.000 1.169 326 A CA 1.917 53.922 52.037 -0.053 0.000 0.635 326 A CB -0.833 18.118 19.000 -0.081 0.000 0.810 326 A HN 0.392 nan 8.150 nan 0.000 0.446 327 A N -0.283 122.551 122.820 0.024 0.000 1.970 327 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 327 A C 2.079 179.846 177.584 0.305 0.000 1.170 327 A CA 1.645 53.794 52.037 0.186 0.000 0.645 327 A CB -0.375 18.684 19.000 0.098 0.000 0.816 327 A HN 0.560 nan 8.150 nan 0.000 0.447 328 K N 0.001 120.492 120.400 0.152 0.000 2.009 328 K HA -0.121 4.199 4.320 -0.000 0.000 0.210 328 K C 1.767 178.445 176.600 0.130 0.000 1.049 328 K CA 1.671 58.047 56.287 0.147 0.000 0.929 328 K CB -0.374 32.177 32.500 0.085 0.000 0.714 328 K HN 0.420 nan 8.250 nan 0.000 0.440 329 L N 0.247 121.530 121.223 0.100 0.000 2.191 329 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 329 L C 2.276 179.187 176.870 0.069 0.000 1.103 329 L CA 0.837 55.719 54.840 0.069 0.000 0.769 329 L CB -0.290 41.803 42.059 0.057 0.000 0.908 329 L HN 0.233 nan 8.230 nan 0.000 0.438 330 F N 0.045 119.977 119.950 -0.030 0.000 2.661 330 F HA 0.065 4.592 4.527 0.000 0.000 0.298 330 F C 1.935 177.607 175.800 -0.212 0.000 1.137 330 F CA 0.737 58.676 58.000 -0.102 0.000 1.454 330 F CB -0.115 38.837 39.000 -0.080 0.000 1.103 330 F HN -0.065 nan 8.300 nan 0.000 0.577 331 G N 0.640 109.385 108.800 -0.091 0.000 2.417 331 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.212 331 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.212 331 G C 1.660 176.451 174.900 -0.181 0.000 1.187 331 G CA 0.101 45.107 45.100 -0.157 0.000 0.804 331 G HN 0.152 nan 8.290 nan 0.000 0.534 332 R N 0.645 121.089 120.500 -0.094 0.000 2.127 332 R HA 0.018 4.358 4.340 -0.000 0.000 0.238 332 R C 2.397 178.614 176.300 -0.138 0.000 1.134 332 R CA 0.711 56.762 56.100 -0.083 0.000 0.975 332 R CB -1.025 29.253 30.300 -0.037 0.000 0.865 332 R HN 0.437 nan 8.270 nan 0.000 0.447 333 I N 0.837 121.283 120.570 -0.207 0.000 2.202 333 I HA -0.207 3.962 4.170 -0.000 0.000 0.242 333 I C 2.433 178.365 176.117 -0.308 0.000 1.091 333 I CA 0.950 62.102 61.300 -0.246 0.000 1.368 333 I CB -0.264 37.562 38.000 -0.290 0.000 1.058 333 I HN 0.048 nan 8.210 nan 0.000 0.410 334 L N 0.976 121.921 121.223 -0.462 0.000 2.353 334 L HA -0.175 4.165 4.340 -0.000 0.000 0.220 334 L C 2.059 178.780 176.870 -0.249 0.000 1.133 334 L CA 1.073 55.646 54.840 -0.445 0.000 0.798 334 L CB -0.172 41.498 42.059 -0.649 0.000 0.922 334 L HN 0.362 nan 8.230 nan 0.000 0.445 335 E N -1.482 118.606 120.200 -0.187 0.000 2.463 335 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 335 E C 1.158 177.703 176.600 -0.091 0.000 1.041 335 E CA 0.222 56.556 56.400 -0.110 0.000 0.879 335 E CB 0.204 29.860 29.700 -0.072 0.000 0.997 335 E HN 0.392 nan 8.360 nan 0.000 0.478 336 E N -0.008 120.126 120.200 -0.110 0.000 2.489 336 E HA 0.120 4.470 4.350 -0.000 0.000 0.204 336 E C 0.584 177.136 176.600 -0.080 0.000 1.006 336 E CA -0.026 56.323 56.400 -0.085 0.000 0.936 336 E CB 0.398 30.048 29.700 -0.084 0.000 1.002 336 E HN 0.008 nan 8.360 nan 0.000 0.488 337 K N 0.696 121.038 120.400 -0.096 0.000 2.404 337 K HA 0.125 4.445 4.320 -0.000 0.000 0.194 337 K C -0.361 176.200 176.600 -0.065 0.000 1.023 337 K CA 0.082 56.323 56.287 -0.077 0.000 1.094 337 K CB 0.147 32.595 32.500 -0.087 0.000 0.841 337 K HN -0.098 nan 8.250 nan 0.000 0.523 338 K N 0.574 120.934 120.400 -0.067 0.000 3.393 338 K HA -0.192 4.128 4.320 -0.000 0.000 0.272 338 K C -1.105 175.467 176.600 -0.047 0.000 1.004 338 K CA 0.114 56.370 56.287 -0.052 0.000 0.764 338 K CB -1.344 31.133 32.500 -0.039 0.000 1.373 338 K HN -0.006 nan 8.250 nan 0.000 0.458 339 L N 0.393 121.580 121.223 -0.059 0.000 2.334 339 L HA 0.358 4.698 4.340 -0.000 0.000 0.275 339 L C 0.851 177.701 176.870 -0.034 0.000 1.036 339 L CA -0.029 54.781 54.840 -0.049 0.000 0.807 339 L CB 1.921 43.941 42.059 -0.065 0.000 1.231 339 L HN 0.141 nan 8.230 nan 0.000 0.438 340 S N 0.000 115.690 115.700 -0.016 0.000 2.498 340 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 340 S CA 0.000 58.200 58.200 0.001 0.000 1.107 340 S CB 0.000 63.202 63.200 0.004 0.000 0.593 340 S HN 0.000 nan 8.310 nan 0.000 0.517