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 1nmp_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKNTELEQLI NEKLNSAAIS DYAPNGLQVE GKETVQKIVT GVTASQALLD DATA SEQUENCE EAVRLGADAV IVHHGYFWKG ESPVIRGMKR NRLKTLLAND INLYGWHLPL DATA SEQUENCE DAHPELGNNA QLAALLGITV MGEIEPLVPW GELTMPVPGL ELASWIEARL DATA SEQUENCE GRKPLWCGDT GPEVVQRVAW CTGGGQSFID SAARFGVDAF ITGEVSEQTI DATA SEQUENCE HSAREQGLHF YAAGHHATER GGIRALSEWL NENTDLDVTF IDIPNPA 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 0.000 176.334 176.300 0.057 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 K N 2.082 122.519 120.400 0.062 0.000 2.237 2 K HA 0.210 4.531 4.320 0.001 0.000 0.270 2 K C 0.743 177.416 176.600 0.121 0.000 1.015 2 K CA -0.280 56.054 56.287 0.079 0.000 0.949 2 K CB 0.639 33.179 32.500 0.067 0.000 0.976 2 K HN 0.736 nan 8.250 nan 0.000 0.472 3 N N 1.401 120.190 118.700 0.148 0.000 2.137 3 N HA -0.231 4.510 4.740 0.001 0.000 0.190 3 N C 1.339 177.009 175.510 0.268 0.000 1.017 3 N CA 2.453 55.654 53.050 0.252 0.000 0.859 3 N CB -1.069 37.526 38.487 0.180 0.000 1.002 3 N HN 0.700 nan 8.380 nan 0.000 0.428 4 T N -2.975 111.678 114.554 0.164 0.000 2.951 4 T HA 0.017 4.368 4.350 0.001 0.000 0.268 4 T C 1.690 176.484 174.700 0.156 0.000 1.073 4 T CA 1.015 63.208 62.100 0.154 0.000 1.134 4 T CB -0.332 68.593 68.868 0.094 0.000 0.884 4 T HN 0.275 nan 8.240 nan 0.000 0.479 5 E N 0.428 120.704 120.200 0.126 0.000 2.072 5 E HA 0.009 4.360 4.350 0.001 0.000 0.191 5 E C 1.983 178.648 176.600 0.108 0.000 0.985 5 E CA 0.779 57.238 56.400 0.098 0.000 0.801 5 E CB -0.212 29.531 29.700 0.071 0.000 0.750 5 E HN 0.304 nan 8.360 nan 0.000 0.452 6 L N 1.620 122.915 121.223 0.119 0.000 2.046 6 L HA -0.193 4.148 4.340 0.001 0.000 0.208 6 L C 2.118 179.062 176.870 0.123 0.000 1.077 6 L CA 1.978 56.856 54.840 0.062 0.000 0.747 6 L CB -0.568 41.488 42.059 -0.006 0.000 0.896 6 L HN 0.115 nan 8.230 nan 0.000 0.432 7 E N -0.916 119.476 120.200 0.321 0.000 2.058 7 E HA -0.335 4.016 4.350 0.001 0.000 0.194 7 E C 2.237 179.037 176.600 0.333 0.000 0.997 7 E CA 1.744 58.436 56.400 0.487 0.000 0.801 7 E CB -0.278 29.689 29.700 0.445 0.000 0.746 7 E HN 0.710 nan 8.360 nan 0.000 0.450 8 Q N -0.002 119.923 119.800 0.208 0.000 2.124 8 Q HA -0.186 4.155 4.340 0.001 0.000 0.202 8 Q C 2.331 178.383 176.000 0.088 0.000 0.977 8 Q CA 1.279 57.165 55.803 0.138 0.000 0.850 8 Q CB -0.078 28.722 28.738 0.103 0.000 0.901 8 Q HN 0.357 nan 8.270 nan 0.000 0.429 9 L N 0.395 121.662 121.223 0.073 0.000 2.027 9 L HA -0.125 4.215 4.340 0.001 0.000 0.206 9 L C 1.955 178.802 176.870 -0.038 0.000 1.074 9 L CA 1.710 56.581 54.840 0.051 0.000 0.745 9 L CB -0.315 41.789 42.059 0.075 0.000 0.898 9 L HN 0.284 nan 8.230 nan 0.000 0.433 10 I N -0.429 120.041 120.570 -0.166 0.000 2.500 10 I HA -0.184 3.987 4.170 0.001 0.000 0.252 10 I C 2.037 177.843 176.117 -0.518 0.000 1.142 10 I CA 0.518 61.499 61.300 -0.531 0.000 1.451 10 I CB -0.528 36.871 38.000 -1.002 0.000 1.093 10 I HN 0.333 nan 8.210 nan 0.000 0.430 11 N N 0.967 119.583 118.700 -0.140 0.000 2.149 11 N HA -0.214 4.526 4.740 0.001 0.000 0.188 11 N C 1.780 177.264 175.510 -0.044 0.000 1.019 11 N CA 1.482 54.560 53.050 0.047 0.000 0.857 11 N CB -0.076 38.546 38.487 0.225 0.000 0.997 11 N HN 0.436 nan 8.380 nan 0.000 0.426 12 E N 0.128 120.295 120.200 -0.055 0.000 2.112 12 E HA -0.102 4.248 4.350 0.001 0.000 0.190 12 E C 1.721 178.258 176.600 -0.105 0.000 0.979 12 E CA 0.698 57.073 56.400 -0.042 0.000 0.814 12 E CB 0.084 29.784 29.700 0.000 0.000 0.762 12 E HN 0.051 nan 8.360 nan 0.000 0.460 13 K N 0.733 120.998 120.400 -0.226 0.000 2.148 13 K HA -0.065 4.256 4.320 0.001 0.000 0.204 13 K C 1.255 177.616 176.600 -0.399 0.000 1.050 13 K CA 1.192 57.244 56.287 -0.392 0.000 0.942 13 K CB -0.001 32.003 32.500 -0.825 0.000 0.724 13 K HN 0.118 nan 8.250 nan 0.000 0.446 14 L N 1.104 122.097 121.223 -0.383 0.000 2.700 14 L HA 0.180 4.520 4.340 0.001 0.000 0.234 14 L C -0.439 176.409 176.870 -0.037 0.000 1.156 14 L CA -0.228 54.472 54.840 -0.233 0.000 0.946 14 L CB -0.451 41.361 42.059 -0.411 0.000 1.216 14 L HN 0.194 nan 8.230 nan 0.000 0.493 15 N N -0.040 118.646 118.700 -0.023 0.000 2.707 15 N HA -0.252 4.488 4.740 0.001 0.000 0.253 15 N C 1.209 176.747 175.510 0.048 0.000 0.998 15 N CA 0.950 54.009 53.050 0.015 0.000 0.751 15 N CB -1.073 37.422 38.487 0.013 0.000 0.920 15 N HN 0.314 nan 8.380 nan 0.000 0.539 16 S N 0.295 116.041 115.700 0.078 0.000 2.356 16 S HA 0.002 4.472 4.470 0.001 0.000 0.223 16 S C 2.077 176.758 174.600 0.134 0.000 1.032 16 S CA 1.171 59.471 58.200 0.167 0.000 1.005 16 S CB -0.046 63.368 63.200 0.356 0.000 0.867 16 S HN 0.654 nan 8.310 nan 0.000 0.449 17 A N 1.049 123.935 122.820 0.110 0.000 1.986 17 A HA 0.045 4.366 4.320 0.001 0.000 0.220 17 A C 2.247 179.864 177.584 0.056 0.000 1.171 17 A CA 1.888 53.972 52.037 0.079 0.000 0.640 17 A CB -1.053 17.986 19.000 0.066 0.000 0.811 17 A HN 0.727 nan 8.150 nan 0.000 0.451 18 A N -1.022 121.827 122.820 0.049 0.000 2.167 18 A HA 0.341 4.661 4.320 0.001 0.000 0.214 18 A C 0.793 178.397 177.584 0.034 0.000 1.151 18 A CA 0.322 52.379 52.037 0.033 0.000 0.735 18 A CB -0.317 18.697 19.000 0.024 0.000 0.802 18 A HN 0.459 nan 8.150 nan 0.000 0.467 19 I N 0.975 121.574 120.570 0.049 0.000 2.362 19 I HA 0.193 4.364 4.170 0.001 0.000 0.289 19 I C -0.331 175.813 176.117 0.044 0.000 0.994 19 I CA -0.482 60.846 61.300 0.048 0.000 1.158 19 I CB 1.922 39.963 38.000 0.067 0.000 1.315 19 I HN -0.035 nan 8.210 nan 0.000 0.451 20 S N 4.661 120.372 115.700 0.019 0.000 2.576 20 S HA 0.279 4.750 4.470 0.001 0.000 0.276 20 S C -0.372 174.221 174.600 -0.010 0.000 1.339 20 S CA -0.469 57.727 58.200 -0.006 0.000 1.039 20 S CB 1.207 64.387 63.200 -0.033 0.000 0.902 20 S HN 0.585 nan 8.310 nan 0.000 0.516 21 D N -1.072 119.317 120.400 -0.019 0.000 2.664 21 D HA 0.304 4.945 4.640 0.001 0.000 0.292 21 D C -0.617 175.681 176.300 -0.003 0.000 1.214 21 D CA -0.629 53.395 54.000 0.040 0.000 0.932 21 D CB 0.780 41.691 40.800 0.183 0.000 1.420 21 D HN 0.468 nan 8.370 nan 0.000 0.471 22 Y N -0.315 120.140 120.300 0.258 0.000 2.466 22 Y HA 0.527 5.077 4.550 0.000 0.000 0.272 22 Y C 0.776 176.707 175.900 0.052 0.000 1.169 22 Y CA 0.211 58.459 58.100 0.247 0.000 1.285 22 Y CB 0.613 39.355 38.460 0.471 0.000 1.078 22 Y HN 0.331 nan 8.280 nan 0.000 0.523 23 A N -0.792 122.028 122.820 -0.000 0.000 2.599 23 A HA 0.637 4.958 4.320 0.001 0.000 0.290 23 A C -3.006 174.463 177.584 -0.191 0.000 1.101 23 A CA -1.748 50.103 52.037 -0.310 0.000 0.674 23 A CB 0.546 18.886 19.000 -1.099 0.000 1.277 23 A HN -0.192 nan 8.150 nan 0.000 0.419 24 P HA 0.224 nan 4.420 nan 0.000 0.271 24 P C -0.905 176.271 177.300 -0.207 0.000 1.226 24 P CA 0.035 63.045 63.100 -0.149 0.000 0.765 24 P CB 0.378 32.003 31.700 -0.126 0.000 0.835 25 N N 2.436 121.027 118.700 -0.183 0.000 2.430 25 N HA 0.587 5.328 4.740 0.001 0.000 0.292 25 N C 0.726 175.958 175.510 -0.463 0.000 1.051 25 N CA 0.337 53.186 53.050 -0.335 0.000 0.917 25 N CB 1.617 40.054 38.487 -0.083 0.000 1.164 25 N HN 0.633 nan 8.380 nan 0.000 0.484 26 G N 0.945 109.131 108.800 -1.024 0.000 2.408 26 G HA2 -0.178 3.782 3.960 0.001 0.000 0.204 26 G HA3 -0.178 3.782 3.960 0.001 0.000 0.204 26 G C -1.037 173.594 174.900 -0.449 0.000 1.186 26 G CA -0.827 43.856 45.100 -0.695 0.000 1.139 26 G HN 0.477 nan 8.290 nan 0.000 0.563 27 L N 2.160 123.258 121.223 -0.207 0.000 2.385 27 L HA 0.275 4.616 4.340 0.001 0.000 0.281 27 L C 1.679 178.371 176.870 -0.297 0.000 1.106 27 L CA 0.059 54.650 54.840 -0.414 0.000 0.856 27 L CB 0.877 42.746 42.059 -0.317 0.000 1.186 27 L HN 0.782 nan 8.230 nan 0.000 0.453 28 Q N 2.984 122.615 119.800 -0.282 0.000 2.259 28 Q HA 0.128 4.469 4.340 0.001 0.000 0.201 28 Q C -0.461 175.561 176.000 0.038 0.000 0.938 28 Q CA 0.636 56.396 55.803 -0.072 0.000 0.872 28 Q CB 0.991 29.704 28.738 -0.043 0.000 0.971 28 Q HN 0.473 nan 8.270 nan 0.000 0.494 29 V N 1.488 121.365 119.914 -0.062 0.000 2.569 29 V HA 0.176 4.297 4.120 0.001 0.000 0.301 29 V C -0.721 175.310 176.094 -0.104 0.000 1.044 29 V CA -0.821 61.478 62.300 -0.001 0.000 0.874 29 V CB 1.890 33.765 31.823 0.086 0.000 1.002 29 V HN 0.140 nan 8.190 nan 0.000 0.424 30 E N 2.738 122.888 120.200 -0.083 0.000 2.338 30 E HA 0.567 4.918 4.350 0.001 0.000 0.272 30 E C 0.372 176.943 176.600 -0.048 0.000 1.029 30 E CA 0.323 56.669 56.400 -0.091 0.000 0.872 30 E CB 1.360 31.022 29.700 -0.063 0.000 1.015 30 E HN 0.844 nan 8.360 nan 0.000 0.417 31 G N 3.202 111.977 108.800 -0.040 0.000 3.252 31 G HA2 0.234 4.195 3.960 0.001 0.000 0.181 31 G HA3 0.234 4.195 3.960 0.001 0.000 0.181 31 G C -0.937 173.970 174.900 0.011 0.000 1.187 31 G CA -0.757 44.341 45.100 -0.003 0.000 0.886 31 G HN 0.644 nan 8.290 nan 0.000 0.615 32 K N 0.172 120.588 120.400 0.027 0.000 2.319 32 K HA 0.205 4.525 4.320 0.001 0.000 0.265 32 K C 0.731 177.355 176.600 0.041 0.000 1.000 32 K CA 0.213 56.519 56.287 0.031 0.000 0.943 32 K CB 1.976 34.497 32.500 0.034 0.000 0.950 32 K HN 0.600 nan 8.250 nan 0.000 0.485 33 E N 1.446 121.668 120.200 0.037 0.000 2.110 33 E HA -0.106 4.244 4.350 0.001 0.000 0.193 33 E C -0.345 176.291 176.600 0.060 0.000 0.988 33 E CA 1.008 57.436 56.400 0.046 0.000 0.804 33 E CB 0.206 29.927 29.700 0.036 0.000 0.745 33 E HN 0.676 nan 8.360 nan 0.000 0.458 34 T N 1.271 115.857 114.554 0.053 0.000 2.744 34 T HA 0.333 4.684 4.350 0.001 0.000 0.291 34 T C -0.748 173.992 174.700 0.066 0.000 0.957 34 T CA -0.493 61.639 62.100 0.055 0.000 1.002 34 T CB 1.646 70.538 68.868 0.039 0.000 0.919 34 T HN -0.143 nan 8.240 nan 0.000 0.468 35 V N 4.448 124.409 119.914 0.079 0.000 2.347 35 V HA 0.338 4.458 4.120 0.001 0.000 0.280 35 V C 0.571 176.701 176.094 0.059 0.000 1.021 35 V CA -0.388 61.965 62.300 0.088 0.000 0.847 35 V CB 1.476 33.378 31.823 0.132 0.000 0.990 35 V HN 0.808 nan 8.190 nan 0.000 0.444 36 Q N 4.095 123.926 119.800 0.051 0.000 2.527 36 Q HA 0.278 4.618 4.340 0.001 0.000 0.252 36 Q C 0.676 176.696 176.000 0.034 0.000 0.827 36 Q CA 0.698 56.521 55.803 0.034 0.000 0.979 36 Q CB 0.528 29.282 28.738 0.027 0.000 1.248 36 Q HN 0.620 nan 8.270 nan 0.000 0.578 37 K N 0.906 121.331 120.400 0.042 0.000 2.265 37 K HA 0.529 4.849 4.320 0.001 0.000 0.267 37 K C -1.214 175.421 176.600 0.058 0.000 0.994 37 K CA -0.340 55.972 56.287 0.042 0.000 0.860 37 K CB 0.791 33.312 32.500 0.036 0.000 1.099 37 K HN 0.168 nan 8.250 nan 0.000 0.448 38 I N 4.418 125.023 120.570 0.058 0.000 2.465 38 I HA 0.308 4.478 4.170 0.001 0.000 0.291 38 I C -0.771 175.392 176.117 0.076 0.000 1.014 38 I CA -1.316 60.030 61.300 0.077 0.000 1.093 38 I CB 2.042 40.085 38.000 0.072 0.000 1.267 38 I HN 0.281 nan 8.210 nan 0.000 0.431 39 V N 4.673 124.638 119.914 0.085 0.000 2.459 39 V HA 0.585 4.705 4.120 0.001 0.000 0.295 39 V C 0.161 176.320 176.094 0.109 0.000 1.029 39 V CA -0.255 62.090 62.300 0.074 0.000 0.874 39 V CB 2.105 33.958 31.823 0.050 0.000 0.985 39 V HN 0.917 nan 8.190 nan 0.000 0.438 40 T N 1.440 116.070 114.554 0.127 0.000 2.906 40 T HA 0.953 5.303 4.350 0.001 0.000 0.295 40 T C -0.302 174.526 174.700 0.212 0.000 1.075 40 T CA -0.210 62.011 62.100 0.203 0.000 1.005 40 T CB 2.217 71.243 68.868 0.263 0.000 1.136 40 T HN 1.222 nan 8.240 nan 0.000 0.498 41 G N -0.008 108.962 108.800 0.283 0.000 2.506 41 G HA2 0.477 4.437 3.960 0.001 0.000 0.292 41 G HA3 0.477 4.437 3.960 0.001 0.000 0.292 41 G C 0.331 175.449 174.900 0.363 0.000 1.425 41 G CA -0.105 45.169 45.100 0.289 0.000 0.788 41 G HN 0.800 nan 8.290 nan 0.000 0.490 42 V N -0.273 119.872 119.914 0.385 0.000 2.287 42 V HA 0.027 4.147 4.120 0.001 0.000 0.248 42 V C 1.451 177.734 176.094 0.316 0.000 1.053 42 V CA 2.294 64.781 62.300 0.312 0.000 1.027 42 V CB -0.616 31.374 31.823 0.278 0.000 0.646 42 V HN 0.712 nan 8.190 nan 0.000 0.447 43 T N -0.737 114.000 114.554 0.306 0.000 2.893 43 T HA 0.643 4.993 4.350 0.001 0.000 0.293 43 T C -0.015 174.804 174.700 0.199 0.000 1.027 43 T CA 0.116 62.384 62.100 0.280 0.000 0.988 43 T CB 1.697 70.724 68.868 0.264 0.000 1.043 43 T HN 0.288 nan 8.240 nan 0.000 0.461 44 A N 2.750 125.673 122.820 0.172 0.000 3.029 44 A HA 0.454 4.774 4.320 0.001 0.000 0.251 44 A C 1.075 178.795 177.584 0.225 0.000 1.749 44 A CA -0.638 51.483 52.037 0.141 0.000 1.386 44 A CB -1.110 17.859 19.000 -0.052 0.000 1.043 44 A HN 0.792 nan 8.150 nan 0.000 0.638 45 S N -0.621 115.174 115.700 0.158 0.000 2.596 45 S HA 0.146 4.616 4.470 0.001 0.000 0.260 45 S C 1.079 175.734 174.600 0.091 0.000 1.336 45 S CA 0.150 58.417 58.200 0.112 0.000 0.993 45 S CB 0.603 63.842 63.200 0.066 0.000 0.923 45 S HN 0.554 nan 8.310 nan 0.000 0.567 46 Q N 1.080 120.909 119.800 0.050 0.000 2.124 46 Q HA -0.046 4.294 4.340 0.001 0.000 0.202 46 Q C 2.150 178.168 176.000 0.030 0.000 0.977 46 Q CA 2.113 57.936 55.803 0.033 0.000 0.850 46 Q CB -1.089 27.653 28.738 0.006 0.000 0.901 46 Q HN 0.906 nan 8.270 nan 0.000 0.429 47 A N 0.222 123.055 122.820 0.021 0.000 1.933 47 A HA -0.141 4.180 4.320 0.001 0.000 0.218 47 A C 2.095 179.689 177.584 0.017 0.000 1.175 47 A CA 1.305 53.349 52.037 0.011 0.000 0.628 47 A CB -0.735 18.263 19.000 -0.004 0.000 0.814 47 A HN 0.498 nan 8.150 nan 0.000 0.444 48 L N -1.088 120.156 121.223 0.035 0.000 2.072 48 L HA -0.116 4.224 4.340 0.001 0.000 0.205 48 L C 2.371 179.266 176.870 0.042 0.000 1.079 48 L CA 1.098 55.959 54.840 0.036 0.000 0.752 48 L CB -0.371 41.727 42.059 0.065 0.000 0.906 48 L HN 0.311 nan 8.230 nan 0.000 0.436 49 L N 0.062 121.320 121.223 0.058 0.000 2.042 49 L HA -0.267 4.074 4.340 0.001 0.000 0.210 49 L C 2.164 179.058 176.870 0.040 0.000 1.076 49 L CA 1.709 56.585 54.840 0.059 0.000 0.749 49 L CB -1.014 41.090 42.059 0.075 0.000 0.893 49 L HN 0.246 nan 8.230 nan 0.000 0.432 50 D N -0.895 119.523 120.400 0.029 0.000 2.178 50 D HA -0.144 4.497 4.640 0.001 0.000 0.201 50 D C 2.154 178.462 176.300 0.014 0.000 0.980 50 D CA 0.692 54.703 54.000 0.018 0.000 0.842 50 D CB 0.116 40.922 40.800 0.011 0.000 0.948 50 D HN 0.312 nan 8.370 nan 0.000 0.472 51 E N 0.240 120.447 120.200 0.011 0.000 2.158 51 E HA 0.028 4.378 4.350 0.001 0.000 0.191 51 E C 2.038 178.645 176.600 0.012 0.000 0.982 51 E CA 0.474 56.876 56.400 0.004 0.000 0.823 51 E CB -0.077 29.617 29.700 -0.011 0.000 0.766 51 E HN 0.186 nan 8.360 nan 0.000 0.468 52 A N 0.912 123.747 122.820 0.024 0.000 1.930 52 A HA -0.112 4.208 4.320 0.001 0.000 0.217 52 A C 2.549 180.151 177.584 0.031 0.000 1.175 52 A CA 1.189 53.246 52.037 0.034 0.000 0.627 52 A CB -0.562 18.468 19.000 0.050 0.000 0.815 52 A HN 0.122 nan 8.150 nan 0.000 0.443 53 V N -0.011 119.920 119.914 0.028 0.000 2.427 53 V HA -0.217 3.903 4.120 0.001 0.000 0.248 53 V C 2.639 178.744 176.094 0.018 0.000 1.051 53 V CA 2.176 64.491 62.300 0.025 0.000 1.048 53 V CB -0.739 31.098 31.823 0.022 0.000 0.666 53 V HN 0.679 nan 8.190 nan 0.000 0.456 54 R N -0.176 120.333 120.500 0.014 0.000 2.115 54 R HA -0.072 4.268 4.340 0.001 0.000 0.230 54 R C 1.990 178.296 176.300 0.010 0.000 1.111 54 R CA 1.401 57.507 56.100 0.009 0.000 0.976 54 R CB -0.129 30.174 30.300 0.005 0.000 0.870 54 R HN 0.452 nan 8.270 nan 0.000 0.445 55 L N -0.306 120.924 121.223 0.012 0.000 2.558 55 L HA 0.221 4.561 4.340 0.001 0.000 0.225 55 L C 0.913 177.794 176.870 0.018 0.000 1.128 55 L CA 0.432 55.280 54.840 0.013 0.000 0.868 55 L CB 0.304 42.370 42.059 0.012 0.000 1.006 55 L HN 0.535 nan 8.230 nan 0.000 0.454 56 G N 1.065 109.878 108.800 0.021 0.000 2.246 56 G HA2 -0.259 3.702 3.960 0.001 0.000 0.273 56 G HA3 -0.259 3.702 3.960 0.001 0.000 0.273 56 G C 0.372 175.291 174.900 0.032 0.000 1.055 56 G CA 0.153 45.268 45.100 0.024 0.000 0.851 56 G HN 0.491 nan 8.290 nan 0.000 0.500 57 A N -0.665 122.178 122.820 0.038 0.000 2.386 57 A HA 0.582 4.902 4.320 0.001 0.000 0.248 57 A C 1.178 178.796 177.584 0.057 0.000 1.082 57 A CA 0.646 52.713 52.037 0.050 0.000 0.789 57 A CB 0.437 19.472 19.000 0.058 0.000 1.025 57 A HN 0.240 nan 8.150 nan 0.000 0.490 58 D N 0.010 120.452 120.400 0.070 0.000 2.324 58 D HA 0.326 4.967 4.640 0.001 0.000 0.212 58 D C 0.644 177.010 176.300 0.110 0.000 0.984 58 D CA 1.515 55.562 54.000 0.078 0.000 0.885 58 D CB 0.295 41.142 40.800 0.078 0.000 0.996 58 D HN 0.679 nan 8.370 nan 0.000 0.505 59 A N 0.160 123.063 122.820 0.139 0.000 2.527 59 A HA 0.651 4.971 4.320 0.001 0.000 0.293 59 A C -1.157 176.537 177.584 0.184 0.000 1.117 59 A CA -0.523 51.641 52.037 0.211 0.000 0.723 59 A CB 2.047 21.264 19.000 0.361 0.000 1.313 59 A HN -0.102 nan 8.150 nan 0.000 0.411 60 V N 1.474 121.518 119.914 0.217 0.000 2.638 60 V HA 0.522 4.642 4.120 0.001 0.000 0.306 60 V C -0.777 175.468 176.094 0.251 0.000 1.052 60 V CA -0.199 62.207 62.300 0.176 0.000 0.885 60 V CB 1.568 33.459 31.823 0.112 0.000 0.999 60 V HN 0.714 nan 8.190 nan 0.000 0.424 61 I N 5.337 126.045 120.570 0.229 0.000 2.545 61 I HA 0.780 4.950 4.170 0.001 0.000 0.292 61 I C -0.503 175.755 176.117 0.234 0.000 1.040 61 I CA -0.896 60.569 61.300 0.275 0.000 1.068 61 I CB 2.089 40.252 38.000 0.273 0.000 1.251 61 I HN 0.529 nan 8.210 nan 0.000 0.424 62 V N 1.170 121.219 119.914 0.225 0.000 3.182 62 V HA 0.443 4.563 4.120 0.001 0.000 0.308 62 V C 0.068 176.323 176.094 0.267 0.000 1.240 62 V CA -0.502 61.932 62.300 0.224 0.000 1.063 62 V CB 1.922 33.847 31.823 0.170 0.000 1.076 62 V HN 0.809 nan 8.190 nan 0.000 0.446 63 H N -0.244 118.892 119.070 0.110 0.000 2.525 63 H HA 0.367 4.924 4.556 0.001 0.000 0.275 63 H C 0.359 175.719 175.328 0.053 0.000 0.984 63 H CA 1.277 57.351 56.048 0.043 0.000 1.264 63 H CB -0.050 29.642 29.762 -0.117 0.000 1.432 63 H HN 0.827 nan 8.280 nan 0.000 0.549 64 H N -0.120 119.097 119.070 0.245 0.000 2.866 64 H HA 0.430 4.986 4.556 0.001 0.000 0.287 64 H C 0.431 175.884 175.328 0.208 0.000 1.106 64 H CA -0.312 55.902 56.048 0.276 0.000 1.396 64 H CB 1.471 31.324 29.762 0.150 0.000 1.469 64 H HN 0.416 nan 8.280 nan 0.000 0.500 65 G N 1.469 110.384 108.800 0.191 0.000 2.882 65 G HA2 0.191 4.151 3.960 0.001 0.000 0.164 65 G HA3 0.191 4.151 3.960 0.001 0.000 0.164 65 G C -0.879 173.950 174.900 -0.118 0.000 1.429 65 G CA -0.045 44.898 45.100 -0.261 0.000 1.059 65 G HN 0.316 nan 8.290 nan 0.000 0.581 66 Y N -2.373 117.711 120.300 -0.359 0.000 2.833 66 Y HA 0.578 5.128 4.550 0.001 0.000 0.323 66 Y C 0.173 175.637 175.900 -0.727 0.000 1.220 66 Y CA -2.138 55.608 58.100 -0.590 0.000 1.174 66 Y CB -0.197 37.552 38.460 -1.186 0.000 1.404 66 Y HN 0.331 nan 8.280 nan 0.000 0.607 67 F N -2.301 117.650 119.950 0.002 0.000 3.039 67 F HA -0.232 4.295 4.527 0.000 0.000 0.287 67 F C -0.888 174.758 175.800 -0.256 0.000 0.956 67 F CA -0.715 57.221 58.000 -0.108 0.000 0.971 67 F CB -2.428 36.501 39.000 -0.120 0.000 0.943 67 F HN 0.294 nan 8.300 nan 0.000 0.766 68 W N 0.898 122.294 121.300 0.160 0.000 2.218 68 W HA 0.517 5.177 4.660 -0.000 0.000 0.326 68 W C 1.037 177.629 176.519 0.120 0.000 1.276 68 W CA -0.605 56.805 57.345 0.109 0.000 1.210 68 W CB 0.362 29.838 29.460 0.027 0.000 1.143 68 W HN -0.196 nan 8.180 nan 0.000 0.563 69 K N 1.331 121.915 120.400 0.308 0.000 2.485 69 K HA 0.240 4.561 4.320 0.001 0.000 0.277 69 K C 1.079 177.804 176.600 0.208 0.000 0.990 69 K CA 1.169 57.590 56.287 0.223 0.000 0.994 69 K CB 0.105 32.740 32.500 0.226 0.000 0.906 69 K HN 0.689 nan 8.250 nan 0.000 0.488 70 G N 1.486 110.373 108.800 0.145 0.000 2.304 70 G HA2 -0.340 3.621 3.960 0.001 0.000 0.252 70 G HA3 -0.340 3.621 3.960 0.001 0.000 0.252 70 G C 0.266 175.232 174.900 0.109 0.000 1.014 70 G CA 0.503 45.673 45.100 0.116 0.000 0.619 70 G HN 0.671 nan 8.290 nan 0.000 0.525 71 E N 1.329 121.616 120.200 0.145 0.000 2.415 71 E HA 0.420 4.770 4.350 0.001 0.000 0.262 71 E C 0.440 177.101 176.600 0.102 0.000 1.038 71 E CA 0.330 56.809 56.400 0.131 0.000 0.921 71 E CB 0.434 30.250 29.700 0.192 0.000 0.950 71 E HN 0.204 nan 8.360 nan 0.000 0.438 72 S N 3.339 119.084 115.700 0.075 0.000 2.531 72 S HA 0.140 4.610 4.470 0.001 0.000 0.279 72 S C -1.739 172.906 174.600 0.075 0.000 1.305 72 S CA -1.411 56.824 58.200 0.058 0.000 1.058 72 S CB 0.818 64.040 63.200 0.037 0.000 0.899 72 S HN 0.439 nan 8.310 nan 0.000 0.493 73 P HA 0.082 nan 4.420 nan 0.000 0.236 73 P C 0.030 177.370 177.300 0.067 0.000 1.177 73 P CA 0.004 63.156 63.100 0.086 0.000 0.773 73 P CB -0.024 31.704 31.700 0.047 0.000 0.878 74 V N 1.548 121.487 119.914 0.043 0.000 2.788 74 V HA -0.076 4.044 4.120 0.001 0.000 0.307 74 V C 0.907 177.015 176.094 0.024 0.000 1.069 74 V CA 0.341 62.657 62.300 0.027 0.000 1.173 74 V CB 0.391 32.224 31.823 0.016 0.000 0.925 74 V HN 0.046 nan 8.190 nan 0.000 0.492 75 I N 6.313 126.892 120.570 0.016 0.000 2.371 75 I HA 0.540 4.710 4.170 0.001 0.000 0.282 75 I C 0.081 176.192 176.117 -0.010 0.000 1.031 75 I CA -0.169 61.133 61.300 0.004 0.000 1.180 75 I CB -0.000 38.011 38.000 0.020 0.000 1.336 75 I HN 0.682 nan 8.210 nan 0.000 0.467 76 R N 3.546 124.032 120.500 -0.023 0.000 2.795 76 R HA 0.655 4.996 4.340 0.001 0.000 0.268 76 R C 0.476 176.752 176.300 -0.039 0.000 1.041 76 R CA -0.309 55.776 56.100 -0.025 0.000 0.927 76 R CB 1.101 31.391 30.300 -0.018 0.000 1.235 76 R HN 0.698 nan 8.270 nan 0.000 0.463 77 G N 1.207 109.987 108.800 -0.034 0.000 2.661 77 G HA2 -0.417 3.543 3.960 0.001 0.000 0.327 77 G HA3 -0.417 3.543 3.960 0.001 0.000 0.327 77 G C 0.894 175.761 174.900 -0.055 0.000 1.320 77 G CA 1.102 46.179 45.100 -0.039 0.000 0.997 77 G HN 0.606 nan 8.290 nan 0.000 0.543 78 M N -0.302 119.258 119.600 -0.067 0.000 2.108 78 M HA -0.129 4.352 4.480 0.001 0.000 0.257 78 M C 2.565 178.783 176.300 -0.137 0.000 1.071 78 M CA 2.554 57.800 55.300 -0.090 0.000 1.093 78 M CB -0.369 32.173 32.600 -0.096 0.000 1.345 78 M HN 0.584 nan 8.290 nan 0.000 0.403 79 K N 0.361 120.666 120.400 -0.158 0.000 2.057 79 K HA -0.195 4.125 4.320 0.001 0.000 0.207 79 K C 2.133 178.640 176.600 -0.156 0.000 1.049 79 K CA 1.444 57.594 56.287 -0.228 0.000 0.931 79 K CB -0.127 32.269 32.500 -0.172 0.000 0.714 79 K HN 0.228 nan 8.250 nan 0.000 0.440 80 R N 0.405 120.852 120.500 -0.087 0.000 2.096 80 R HA -0.125 4.215 4.340 0.001 0.000 0.235 80 R C 1.533 177.804 176.300 -0.048 0.000 1.127 80 R CA 1.756 57.825 56.100 -0.051 0.000 0.968 80 R CB -0.232 30.049 30.300 -0.031 0.000 0.861 80 R HN 0.229 nan 8.270 nan 0.000 0.440 81 N N 0.774 119.440 118.700 -0.056 0.000 2.142 81 N HA -0.120 4.621 4.740 0.001 0.000 0.186 81 N C 1.791 177.280 175.510 -0.035 0.000 1.023 81 N CA 1.354 54.381 53.050 -0.038 0.000 0.852 81 N CB -0.223 38.242 38.487 -0.036 0.000 0.998 81 N HN 0.342 nan 8.380 nan 0.000 0.424 82 R N 0.682 121.137 120.500 -0.074 0.000 2.061 82 R HA 0.075 4.416 4.340 0.001 0.000 0.230 82 R C 2.360 178.662 176.300 0.004 0.000 1.140 82 R CA 0.796 56.866 56.100 -0.050 0.000 0.940 82 R CB -0.623 29.573 30.300 -0.175 0.000 0.839 82 R HN 0.148 nan 8.270 nan 0.000 0.429 83 L N 1.282 122.485 121.223 -0.033 0.000 2.127 83 L HA -0.204 4.136 4.340 0.001 0.000 0.211 83 L C 2.718 179.614 176.870 0.044 0.000 1.089 83 L CA 1.390 56.257 54.840 0.045 0.000 0.757 83 L CB -0.424 41.660 42.059 0.041 0.000 0.899 83 L HN 0.253 nan 8.230 nan 0.000 0.434 84 K N -0.225 120.186 120.400 0.019 0.000 2.076 84 K HA -0.120 4.200 4.320 0.001 0.000 0.204 84 K C 1.976 178.592 176.600 0.026 0.000 1.051 84 K CA 1.558 57.857 56.287 0.020 0.000 0.949 84 K CB -0.026 32.479 32.500 0.008 0.000 0.726 84 K HN 0.121 nan 8.250 nan 0.000 0.443 85 T N 1.982 116.552 114.554 0.027 0.000 2.759 85 T HA -0.124 4.227 4.350 0.001 0.000 0.269 85 T C 1.791 176.518 174.700 0.044 0.000 1.042 85 T CA 1.416 63.535 62.100 0.032 0.000 1.140 85 T CB -0.092 68.797 68.868 0.034 0.000 0.864 85 T HN 0.152 nan 8.240 nan 0.000 0.455 86 L N -0.061 121.198 121.223 0.060 0.000 2.049 86 L HA 0.073 4.413 4.340 0.001 0.000 0.203 86 L C 2.461 179.360 176.870 0.048 0.000 1.074 86 L CA 0.975 55.853 54.840 0.063 0.000 0.749 86 L CB -0.458 41.656 42.059 0.091 0.000 0.907 86 L HN 0.201 nan 8.230 nan 0.000 0.439 87 L N -0.398 120.854 121.223 0.048 0.000 2.046 87 L HA -0.171 4.170 4.340 0.001 0.000 0.208 87 L C 2.781 179.668 176.870 0.028 0.000 1.077 87 L CA 1.137 55.999 54.840 0.037 0.000 0.747 87 L CB -0.675 41.407 42.059 0.039 0.000 0.896 87 L HN 0.245 nan 8.230 nan 0.000 0.432 88 A N -0.299 122.537 122.820 0.026 0.000 2.015 88 A HA -0.131 4.189 4.320 0.001 0.000 0.219 88 A C 1.798 179.395 177.584 0.021 0.000 1.163 88 A CA 1.376 53.425 52.037 0.021 0.000 0.646 88 A CB -0.345 18.666 19.000 0.018 0.000 0.806 88 A HN 0.463 nan 8.150 nan 0.000 0.448 89 N N -0.085 118.630 118.700 0.025 0.000 2.280 89 N HA 0.028 4.769 4.740 0.001 0.000 0.192 89 N C -0.755 174.772 175.510 0.028 0.000 1.109 89 N CA 0.514 53.580 53.050 0.026 0.000 0.855 89 N CB 0.290 38.794 38.487 0.029 0.000 0.974 89 N HN 0.322 nan 8.380 nan 0.000 0.482 90 D N 0.719 121.135 120.400 0.027 0.000 2.870 90 D HA -0.168 4.473 4.640 0.001 0.000 0.228 90 D C -0.171 176.147 176.300 0.031 0.000 1.147 90 D CA 0.610 54.625 54.000 0.026 0.000 0.757 90 D CB -1.490 39.325 40.800 0.024 0.000 1.091 90 D HN 0.387 nan 8.370 nan 0.000 0.429 91 I N 1.161 121.752 120.570 0.035 0.000 2.371 91 I HA 0.050 4.220 4.170 0.001 0.000 0.290 91 I C 1.059 177.191 176.117 0.025 0.000 1.028 91 I CA -0.328 60.998 61.300 0.044 0.000 1.345 91 I CB 0.655 38.686 38.000 0.052 0.000 1.407 91 I HN -0.160 nan 8.210 nan 0.000 0.501 92 N N 6.316 125.033 118.700 0.028 0.000 2.497 92 N HA 0.253 4.993 4.740 0.001 0.000 0.271 92 N C -0.842 174.626 175.510 -0.070 0.000 1.142 92 N CA -0.407 52.601 53.050 -0.069 0.000 0.965 92 N CB 1.920 40.377 38.487 -0.050 0.000 1.077 92 N HN 0.269 nan 8.380 nan 0.000 0.462 93 L N 3.725 124.832 121.223 -0.193 0.000 2.333 93 L HA 0.461 4.801 4.340 0.001 0.000 0.280 93 L C -1.554 175.141 176.870 -0.291 0.000 1.004 93 L CA -0.617 54.141 54.840 -0.136 0.000 0.820 93 L CB 0.655 42.620 42.059 -0.156 0.000 1.247 93 L HN 0.383 nan 8.230 nan 0.000 0.416 94 Y N 2.888 123.127 120.300 -0.102 0.000 2.485 94 Y HA 0.806 5.356 4.550 0.001 0.000 0.345 94 Y C 0.639 176.378 175.900 -0.269 0.000 0.998 94 Y CA -0.773 57.184 58.100 -0.238 0.000 1.059 94 Y CB 2.478 40.856 38.460 -0.137 0.000 1.234 94 Y HN 0.720 nan 8.280 nan 0.000 0.461 95 G N 1.594 110.195 108.800 -0.333 0.000 2.662 95 G HA2 0.460 4.420 3.960 0.001 0.000 0.302 95 G HA3 0.460 4.420 3.960 0.001 0.000 0.302 95 G C -2.154 172.524 174.900 -0.371 0.000 1.389 95 G CA -0.546 44.432 45.100 -0.204 0.000 0.998 95 G HN 0.514 nan 8.290 nan 0.000 0.502 96 W N 3.117 124.509 121.300 0.154 0.000 2.463 96 W HA 0.328 4.989 4.660 0.001 0.000 0.316 96 W C 0.035 176.728 176.519 0.290 0.000 1.004 96 W CA -0.630 56.814 57.345 0.164 0.000 1.309 96 W CB 1.519 31.040 29.460 0.101 0.000 1.288 96 W HN 0.792 nan 8.180 nan 0.000 0.423 97 H N 2.157 121.400 119.070 0.289 0.000 2.591 97 H HA 0.085 4.641 4.556 0.001 0.000 0.333 97 H C 1.803 177.385 175.328 0.423 0.000 1.222 97 H CA 0.664 56.879 56.048 0.279 0.000 1.819 97 H CB 0.167 30.098 29.762 0.281 0.000 1.581 97 H HN 0.282 nan 8.280 nan 0.000 0.682 98 L N 0.421 121.610 121.223 -0.058 0.000 2.187 98 L HA -0.113 4.227 4.340 0.001 0.000 0.213 98 L C -0.754 176.179 176.870 0.104 0.000 1.100 98 L CA 0.752 55.582 54.840 -0.017 0.000 0.765 98 L CB -1.381 40.708 42.059 0.049 0.000 0.904 98 L HN 0.377 nan 8.230 nan 0.000 0.437 99 P HA -0.161 nan 4.420 nan 0.000 0.218 99 P C 1.660 179.013 177.300 0.089 0.000 1.149 99 P CA 0.989 64.175 63.100 0.143 0.000 0.817 99 P CB 0.137 31.969 31.700 0.220 0.000 0.785 100 L N -1.174 120.128 121.223 0.131 0.000 2.509 100 L HA 0.059 4.400 4.340 0.001 0.000 0.222 100 L C 1.380 178.218 176.870 -0.053 0.000 1.123 100 L CA 1.647 56.496 54.840 0.015 0.000 0.856 100 L CB -0.847 41.259 42.059 0.078 0.000 0.985 100 L HN -0.158 nan 8.230 nan 0.000 0.456 101 D N -0.439 119.971 120.400 0.017 0.000 2.149 101 D HA 0.046 4.686 4.640 0.001 0.000 0.206 101 D C 1.949 178.243 176.300 -0.009 0.000 0.967 101 D CA 1.286 55.277 54.000 -0.015 0.000 0.848 101 D CB 0.360 41.198 40.800 0.063 0.000 0.998 101 D HN 0.394 nan 8.370 nan 0.000 0.474 102 A N 0.207 123.030 122.820 0.005 0.000 2.132 102 A HA -0.076 4.244 4.320 0.001 0.000 0.213 102 A C 1.080 178.648 177.584 -0.026 0.000 1.154 102 A CA 0.053 52.077 52.037 -0.022 0.000 0.753 102 A CB -0.543 18.439 19.000 -0.030 0.000 0.826 102 A HN 0.250 nan 8.150 nan 0.000 0.469 103 H N 0.926 119.936 119.070 -0.100 0.000 3.167 103 H HA -0.011 4.546 4.556 0.001 0.000 0.306 103 H C -1.588 173.672 175.328 -0.113 0.000 0.965 103 H CA -0.575 55.397 56.048 -0.128 0.000 1.408 103 H CB 0.858 30.509 29.762 -0.186 0.000 1.406 103 H HN 0.077 nan 8.280 nan 0.000 0.576 104 P HA -0.179 nan 4.420 nan 0.000 0.218 104 P C 1.095 178.331 177.300 -0.108 0.000 1.146 104 P CA 1.563 64.515 63.100 -0.247 0.000 0.820 104 P CB 0.278 31.794 31.700 -0.307 0.000 0.778 105 E N -1.413 118.786 120.200 -0.002 0.000 2.192 105 E HA -0.009 4.341 4.350 0.001 0.000 0.196 105 E C 1.343 177.982 176.600 0.065 0.000 0.922 105 E CA 0.206 56.651 56.400 0.076 0.000 0.924 105 E CB -0.199 29.575 29.700 0.123 0.000 0.911 105 E HN -0.079 nan 8.360 nan 0.000 0.478 106 L N 1.423 122.706 121.223 0.100 0.000 2.558 106 L HA 0.277 4.617 4.340 0.001 0.000 0.225 106 L C 1.308 178.119 176.870 -0.099 0.000 1.128 106 L CA 0.758 55.532 54.840 -0.111 0.000 0.868 106 L CB -0.715 41.125 42.059 -0.366 0.000 1.006 106 L HN 0.082 nan 8.230 nan 0.000 0.454 107 G N -0.509 108.284 108.800 -0.011 0.000 2.636 107 G HA2 0.045 4.005 3.960 0.001 0.000 0.246 107 G HA3 0.045 4.005 3.960 0.001 0.000 0.246 107 G C 0.943 175.802 174.900 -0.068 0.000 1.216 107 G CA -0.365 44.710 45.100 -0.042 0.000 0.854 107 G HN 0.165 nan 8.290 nan 0.000 0.572 108 N N 0.716 119.352 118.700 -0.106 0.000 2.069 108 N HA -0.143 4.597 4.740 0.001 0.000 0.191 108 N C 2.003 177.519 175.510 0.010 0.000 1.031 108 N CA 1.110 54.101 53.050 -0.098 0.000 0.852 108 N CB -0.190 38.214 38.487 -0.138 0.000 1.018 108 N HN 0.460 nan 8.380 nan 0.000 0.423 109 N N 1.306 120.050 118.700 0.074 0.000 2.058 109 N HA -0.073 4.668 4.740 0.001 0.000 0.191 109 N C 1.727 177.435 175.510 0.330 0.000 1.037 109 N CA 1.330 54.536 53.050 0.260 0.000 0.848 109 N CB -0.537 38.017 38.487 0.113 0.000 1.021 109 N HN 0.239 nan 8.380 nan 0.000 0.422 110 A N 1.295 124.204 122.820 0.148 0.000 1.933 110 A HA -0.137 4.184 4.320 0.001 0.000 0.218 110 A C 2.126 179.727 177.584 0.029 0.000 1.175 110 A CA 1.137 53.240 52.037 0.110 0.000 0.628 110 A CB -0.348 18.671 19.000 0.031 0.000 0.814 110 A HN 0.223 nan 8.150 nan 0.000 0.444 111 Q N -0.463 119.326 119.800 -0.018 0.000 2.119 111 Q HA -0.065 4.275 4.340 0.001 0.000 0.201 111 Q C 2.187 178.118 176.000 -0.114 0.000 0.972 111 Q CA 0.860 56.618 55.803 -0.075 0.000 0.847 111 Q CB -0.488 28.187 28.738 -0.105 0.000 0.903 111 Q HN 0.693 nan 8.270 nan 0.000 0.433 112 L N 0.258 121.412 121.223 -0.115 0.000 1.989 112 L HA -0.228 4.113 4.340 0.001 0.000 0.211 112 L C 2.315 178.983 176.870 -0.338 0.000 1.071 112 L CA 1.537 56.245 54.840 -0.220 0.000 0.749 112 L CB -0.624 41.295 42.059 -0.233 0.000 0.890 112 L HN 0.170 nan 8.230 nan 0.000 0.431 113 A N -0.274 122.312 122.820 -0.391 0.000 1.892 113 A HA -0.282 4.039 4.320 0.001 0.000 0.218 113 A C 2.432 179.869 177.584 -0.243 0.000 1.188 113 A CA 2.179 53.931 52.037 -0.475 0.000 0.631 113 A CB -0.862 17.992 19.000 -0.242 0.000 0.822 113 A HN 0.563 nan 8.150 nan 0.000 0.447 114 A N -0.710 122.024 122.820 -0.144 0.000 1.877 114 A HA -0.041 4.279 4.320 0.001 0.000 0.216 114 A C 2.155 179.675 177.584 -0.108 0.000 1.186 114 A CA 1.792 53.770 52.037 -0.098 0.000 0.620 114 A CB -0.685 18.271 19.000 -0.073 0.000 0.822 114 A HN 0.811 nan 8.150 nan 0.000 0.443 115 L N -0.338 120.794 121.223 -0.150 0.000 2.083 115 L HA -0.064 4.276 4.340 0.001 0.000 0.209 115 L C 1.963 178.710 176.870 -0.206 0.000 1.083 115 L CA 1.713 56.443 54.840 -0.184 0.000 0.752 115 L CB -0.327 41.605 42.059 -0.211 0.000 0.899 115 L HN 0.396 nan 8.230 nan 0.000 0.433 116 L N -0.745 120.370 121.223 -0.180 0.000 2.558 116 L HA 0.267 4.607 4.340 0.001 0.000 0.225 116 L C 1.290 178.347 176.870 0.312 0.000 1.128 116 L CA 0.513 55.340 54.840 -0.021 0.000 0.868 116 L CB -0.621 41.349 42.059 -0.149 0.000 1.006 116 L HN 0.536 nan 8.230 nan 0.000 0.454 117 G N 1.496 110.357 108.800 0.102 0.000 2.203 117 G HA2 -0.240 3.720 3.960 0.001 0.000 0.231 117 G HA3 -0.240 3.720 3.960 0.001 0.000 0.231 117 G C -0.079 174.794 174.900 -0.046 0.000 1.058 117 G CA -0.324 44.827 45.100 0.085 0.000 0.781 117 G HN 0.274 nan 8.290 nan 0.000 0.496 118 I N 1.111 121.600 120.570 -0.134 0.000 2.354 118 I HA 0.321 4.491 4.170 0.001 0.000 0.292 118 I C 0.544 176.604 176.117 -0.097 0.000 0.989 118 I CA -0.680 60.520 61.300 -0.166 0.000 1.188 118 I CB 1.735 39.495 38.000 -0.400 0.000 1.342 118 I HN 0.019 nan 8.210 nan 0.000 0.457 119 T N 5.874 120.400 114.554 -0.046 0.000 2.737 119 T HA 0.212 4.562 4.350 0.001 0.000 0.296 119 T C 0.286 174.967 174.700 -0.031 0.000 0.922 119 T CA -0.377 61.699 62.100 -0.039 0.000 1.079 119 T CB 0.591 69.435 68.868 -0.040 0.000 0.892 119 T HN 0.204 nan 8.240 nan 0.000 0.514 120 V N 5.353 125.260 119.914 -0.012 0.000 2.740 120 V HA 0.137 4.257 4.120 0.001 0.000 0.303 120 V C 0.973 176.918 176.094 -0.248 0.000 1.054 120 V CA 0.458 62.737 62.300 -0.035 0.000 1.106 120 V CB 0.867 32.693 31.823 0.004 0.000 0.957 120 V HN 0.970 nan 8.190 nan 0.000 0.486 121 M N 2.023 121.289 119.600 -0.557 0.000 2.180 121 M HA 0.401 4.882 4.480 0.001 0.000 0.289 121 M C 0.690 176.572 176.300 -0.697 0.000 1.089 121 M CA 0.705 55.584 55.300 -0.702 0.000 1.120 121 M CB 1.417 33.390 32.600 -1.046 0.000 1.864 121 M HN 0.834 nan 8.290 nan 0.000 0.636 122 G N 0.814 109.058 108.800 -0.926 0.000 2.490 122 G HA2 0.494 4.455 3.960 0.001 0.000 0.308 122 G HA3 0.494 4.455 3.960 0.001 0.000 0.308 122 G C -2.014 172.679 174.900 -0.345 0.000 1.286 122 G CA -0.621 44.249 45.100 -0.383 0.000 0.825 122 G HN 0.231 nan 8.290 nan 0.000 0.479 123 E N -0.949 119.212 120.200 -0.065 0.000 2.275 123 E HA 0.577 4.928 4.350 0.001 0.000 0.270 123 E C -0.020 176.524 176.600 -0.094 0.000 0.882 123 E CA -0.911 55.413 56.400 -0.127 0.000 0.758 123 E CB 2.280 31.878 29.700 -0.170 0.000 1.195 123 E HN 0.301 nan 8.360 nan 0.000 0.419 124 I N 1.225 121.663 120.570 -0.221 0.000 2.286 124 I HA -0.029 4.141 4.170 0.001 0.000 0.245 124 I C 0.527 176.539 176.117 -0.175 0.000 1.104 124 I CA 1.070 62.177 61.300 -0.321 0.000 1.397 124 I CB 0.095 37.842 38.000 -0.421 0.000 1.072 124 I HN 0.625 nan 8.210 nan 0.000 0.417 125 E N -1.663 118.416 120.200 -0.201 0.000 2.423 125 E HA 0.188 4.539 4.350 0.001 0.000 0.280 125 E C -2.106 174.368 176.600 -0.210 0.000 1.030 125 E CA -1.556 54.746 56.400 -0.163 0.000 0.812 125 E CB 1.838 31.430 29.700 -0.180 0.000 1.313 125 E HN -0.335 nan 8.360 nan 0.000 0.456 126 P HA -0.241 nan 4.420 nan 0.000 0.227 126 P C 0.564 177.755 177.300 -0.182 0.000 1.141 126 P CA 1.726 64.749 63.100 -0.129 0.000 0.964 126 P CB 0.168 31.831 31.700 -0.060 0.000 0.784 127 L N -2.087 118.976 121.223 -0.267 0.000 2.872 127 L HA 0.217 4.557 4.340 0.001 0.000 0.245 127 L C 0.359 176.967 176.870 -0.437 0.000 1.211 127 L CA -0.313 54.362 54.840 -0.275 0.000 1.013 127 L CB 0.759 42.726 42.059 -0.154 0.000 1.326 127 L HN -0.160 nan 8.230 nan 0.000 0.525 128 V N 0.903 120.526 119.914 -0.485 0.000 2.443 128 V HA 0.470 4.590 4.120 0.001 0.000 0.272 128 V C -2.541 173.255 176.094 -0.496 0.000 1.002 128 V CA -1.813 60.195 62.300 -0.486 0.000 0.840 128 V CB 1.700 33.245 31.823 -0.463 0.000 1.042 128 V HN -0.029 nan 8.190 nan 0.000 0.446 129 P HA 0.390 nan 4.420 nan 0.000 0.274 129 P C -0.966 175.831 177.300 -0.837 0.000 1.256 129 P CA -0.151 62.458 63.100 -0.818 0.000 0.795 129 P CB 0.512 31.579 31.700 -1.054 0.000 1.038 130 W N -1.220 119.705 121.300 -0.625 0.000 3.062 130 W HA 0.786 5.446 4.660 0.001 0.000 0.336 130 W C -0.952 175.620 176.519 0.087 0.000 1.224 130 W CA -0.878 56.325 57.345 -0.236 0.000 1.159 130 W CB 1.130 30.470 29.460 -0.201 0.000 1.454 130 W HN 0.734 nan 8.180 nan 0.000 0.569 131 G N 0.477 109.538 108.800 0.435 0.000 2.500 131 G HA2 0.464 4.424 3.960 0.001 0.000 0.299 131 G HA3 0.464 4.424 3.960 0.001 0.000 0.299 131 G C -1.956 173.158 174.900 0.357 0.000 1.242 131 G CA -0.849 44.308 45.100 0.095 0.000 0.859 131 G HN 0.470 nan 8.290 nan 0.000 0.481 132 E N -0.273 120.035 120.200 0.180 0.000 2.293 132 E HA 0.444 4.794 4.350 0.001 0.000 0.270 132 E C -0.714 175.917 176.600 0.052 0.000 0.879 132 E CA -0.732 55.764 56.400 0.161 0.000 0.756 132 E CB 2.883 32.674 29.700 0.153 0.000 1.208 132 E HN 0.304 nan 8.360 nan 0.000 0.428 133 L N 1.990 123.223 121.223 0.017 0.000 2.453 133 L HA 0.020 4.360 4.340 0.001 0.000 0.272 133 L C 1.820 178.648 176.870 -0.070 0.000 1.182 133 L CA 0.244 55.044 54.840 -0.067 0.000 0.858 133 L CB 0.444 42.433 42.059 -0.117 0.000 1.120 133 L HN 0.799 nan 8.230 nan 0.000 0.474 134 T N -0.162 114.338 114.554 -0.091 0.000 3.035 134 T HA -0.025 4.325 4.350 0.001 0.000 0.268 134 T C 0.728 175.362 174.700 -0.110 0.000 1.109 134 T CA 0.661 62.713 62.100 -0.079 0.000 1.119 134 T CB 0.148 68.973 68.868 -0.071 0.000 0.900 134 T HN 0.444 nan 8.240 nan 0.000 0.503 135 M N 2.244 121.741 119.600 -0.173 0.000 1.980 135 M HA 0.389 4.869 4.480 0.001 0.000 0.282 135 M C -3.069 173.102 176.300 -0.214 0.000 0.878 135 M CA -2.104 53.075 55.300 -0.200 0.000 0.900 135 M CB 1.979 34.408 32.600 -0.286 0.000 1.577 135 M HN -0.106 nan 8.290 nan 0.000 0.396 136 P HA 0.188 nan 4.420 nan 0.000 0.271 136 P C -1.011 176.202 177.300 -0.145 0.000 1.220 136 P CA -0.260 62.768 63.100 -0.120 0.000 0.768 136 P CB 0.682 32.349 31.700 -0.056 0.000 0.848 137 V N 1.097 120.909 119.914 -0.171 0.000 3.130 137 V HA 0.740 4.860 4.120 0.001 0.000 0.310 137 V C -2.865 173.132 176.094 -0.163 0.000 1.158 137 V CA -3.172 59.020 62.300 -0.179 0.000 1.029 137 V CB 1.774 33.443 31.823 -0.256 0.000 1.057 137 V HN 0.202 nan 8.190 nan 0.000 0.436 138 P HA 0.279 nan 4.420 nan 0.000 0.273 138 P C 1.036 178.164 177.300 -0.287 0.000 1.250 138 P CA 0.663 63.681 63.100 -0.138 0.000 0.793 138 P CB 0.665 32.323 31.700 -0.069 0.000 1.011 139 G N 0.359 108.940 108.800 -0.365 0.000 2.446 139 G HA2 -0.254 3.706 3.960 0.001 0.000 0.217 139 G HA3 -0.254 3.706 3.960 0.001 0.000 0.217 139 G C 1.288 175.603 174.900 -0.976 0.000 1.168 139 G CA 0.693 45.398 45.100 -0.659 0.000 0.771 139 G HN 0.469 nan 8.290 nan 0.000 0.551 140 L N 0.598 121.384 121.223 -0.728 0.000 2.017 140 L HA 0.053 4.394 4.340 0.001 0.000 0.208 140 L C 2.545 179.147 176.870 -0.447 0.000 1.073 140 L CA 2.418 56.818 54.840 -0.734 0.000 0.745 140 L CB -0.819 41.125 42.059 -0.191 0.000 0.894 140 L HN 0.354 nan 8.230 nan 0.000 0.432 141 E N -0.932 119.090 120.200 -0.297 0.000 2.118 141 E HA -0.252 4.099 4.350 0.001 0.000 0.195 141 E C 2.093 178.559 176.600 -0.224 0.000 0.992 141 E CA 1.366 57.640 56.400 -0.210 0.000 0.804 141 E CB -0.281 29.308 29.700 -0.185 0.000 0.741 141 E HN 0.417 nan 8.360 nan 0.000 0.458 142 L N 0.352 121.378 121.223 -0.327 0.000 2.131 142 L HA -0.094 4.247 4.340 0.001 0.000 0.210 142 L C 1.991 178.656 176.870 -0.342 0.000 1.092 142 L CA 2.020 56.651 54.840 -0.349 0.000 0.759 142 L CB -0.743 41.032 42.059 -0.473 0.000 0.903 142 L HN 0.094 nan 8.230 nan 0.000 0.435 143 A N -1.536 121.080 122.820 -0.340 0.000 1.873 143 A HA -0.152 4.169 4.320 0.001 0.000 0.215 143 A C 2.378 179.920 177.584 -0.069 0.000 1.186 143 A CA 1.801 53.748 52.037 -0.150 0.000 0.616 143 A CB -0.962 17.977 19.000 -0.103 0.000 0.823 143 A HN 0.489 nan 8.150 nan 0.000 0.442 144 S N -1.373 114.290 115.700 -0.062 0.000 2.370 144 S HA -0.201 4.270 4.470 0.001 0.000 0.226 144 S C 1.623 176.247 174.600 0.041 0.000 1.033 144 S CA 1.165 59.363 58.200 -0.004 0.000 1.011 144 S CB -0.548 62.651 63.200 -0.002 0.000 0.852 144 S HN 0.763 nan 8.310 nan 0.000 0.457 145 W N 2.021 123.213 121.300 -0.179 0.000 2.335 145 W HA -0.165 4.496 4.660 0.001 0.000 0.311 145 W C 1.695 178.105 176.519 -0.183 0.000 1.213 145 W CA 1.150 58.388 57.345 -0.178 0.000 1.274 145 W CB -0.380 28.950 29.460 -0.217 0.000 1.148 145 W HN 0.263 nan 8.180 nan 0.000 0.498 146 I N 0.713 121.227 120.570 -0.094 0.000 2.226 146 I HA -0.328 3.842 4.170 0.001 0.000 0.245 146 I C 2.523 178.519 176.117 -0.201 0.000 1.100 146 I CA 1.994 63.147 61.300 -0.245 0.000 1.374 146 I CB -0.722 37.139 38.000 -0.232 0.000 1.057 146 I HN 0.058 nan 8.210 nan 0.000 0.413 147 E N 1.358 121.492 120.200 -0.110 0.000 2.031 147 E HA -0.258 4.092 4.350 0.001 0.000 0.193 147 E C 2.253 178.787 176.600 -0.110 0.000 0.994 147 E CA 1.524 57.881 56.400 -0.072 0.000 0.800 147 E CB -0.089 29.600 29.700 -0.018 0.000 0.752 147 E HN 0.455 nan 8.360 nan 0.000 0.447 148 A N 1.209 123.952 122.820 -0.130 0.000 1.972 148 A HA -0.163 4.157 4.320 0.001 0.000 0.219 148 A C 2.138 179.559 177.584 -0.273 0.000 1.169 148 A CA 1.366 53.306 52.037 -0.162 0.000 0.635 148 A CB -0.406 18.519 19.000 -0.126 0.000 0.810 148 A HN 0.190 nan 8.150 nan 0.000 0.446 149 R N -0.636 119.602 120.500 -0.437 0.000 2.127 149 R HA 0.146 4.486 4.340 0.001 0.000 0.217 149 R C 1.487 177.609 176.300 -0.296 0.000 1.074 149 R CA 0.928 56.737 56.100 -0.485 0.000 0.991 149 R CB -0.419 29.418 30.300 -0.772 0.000 0.895 149 R HN 0.532 nan 8.270 nan 0.000 0.450 150 L N -0.405 120.682 121.223 -0.228 0.000 2.590 150 L HA 0.285 4.625 4.340 0.001 0.000 0.227 150 L C 0.877 177.703 176.870 -0.074 0.000 1.099 150 L CA 0.313 55.073 54.840 -0.134 0.000 0.872 150 L CB 0.161 42.154 42.059 -0.109 0.000 1.088 150 L HN 0.321 nan 8.230 nan 0.000 0.479 151 G N 1.777 110.527 108.800 -0.084 0.000 2.221 151 G HA2 -0.310 3.650 3.960 0.001 0.000 0.265 151 G HA3 -0.310 3.650 3.960 0.001 0.000 0.265 151 G C 0.149 175.042 174.900 -0.012 0.000 1.041 151 G CA 0.512 45.586 45.100 -0.042 0.000 0.807 151 G HN 0.447 nan 8.290 nan 0.000 0.502 152 R N -0.736 119.756 120.500 -0.013 0.000 2.561 152 R HA 0.466 4.807 4.340 0.001 0.000 0.266 152 R C -0.445 175.864 176.300 0.016 0.000 1.091 152 R CA -0.891 55.217 56.100 0.014 0.000 0.927 152 R CB 0.933 31.253 30.300 0.035 0.000 1.240 152 R HN 0.156 nan 8.270 nan 0.000 0.449 153 K N 5.583 126.004 120.400 0.034 0.000 2.349 153 K HA 0.257 4.577 4.320 0.001 0.000 0.288 153 K C -2.008 174.639 176.600 0.079 0.000 1.058 153 K CA -1.278 55.042 56.287 0.055 0.000 0.953 153 K CB 0.775 33.312 32.500 0.062 0.000 0.997 153 K HN 0.353 nan 8.250 nan 0.000 0.477 154 P HA 0.071 nan 4.420 nan 0.000 0.278 154 P C -0.986 176.415 177.300 0.169 0.000 1.258 154 P CA -0.728 62.450 63.100 0.131 0.000 0.811 154 P CB 0.790 32.590 31.700 0.166 0.000 1.063 155 L N 2.692 123.997 121.223 0.136 0.000 2.369 155 L HA 0.362 4.702 4.340 0.001 0.000 0.279 155 L C -0.836 176.124 176.870 0.149 0.000 1.108 155 L CA -0.064 54.859 54.840 0.138 0.000 0.852 155 L CB -0.388 41.754 42.059 0.138 0.000 1.169 155 L HN 0.377 nan 8.230 nan 0.000 0.452 156 W N 7.303 128.591 121.300 -0.021 0.000 2.417 156 W HA 0.522 5.183 4.660 0.001 0.000 0.315 156 W C -1.409 175.060 176.519 -0.084 0.000 1.045 156 W CA -1.654 55.593 57.345 -0.163 0.000 1.221 156 W CB 1.268 30.712 29.460 -0.028 0.000 1.309 156 W HN 0.729 nan 8.180 nan 0.000 0.453 157 C N 6.537 125.568 119.300 -0.448 0.000 2.344 157 C HA 0.828 5.289 4.460 0.001 0.000 0.326 157 C C 0.565 175.241 174.990 -0.523 0.000 1.201 157 C CA 0.051 58.774 59.018 -0.491 0.000 1.410 157 C CB 0.009 27.704 27.740 -0.075 0.000 2.070 157 C HN 1.016 nan 8.230 nan 0.000 0.445 158 G N 4.422 112.765 108.800 -0.761 0.000 4.867 158 G HA2 0.167 4.127 3.960 0.001 0.000 0.258 158 G HA3 0.167 4.127 3.960 0.001 0.000 0.258 158 G C 0.371 175.132 174.900 -0.232 0.000 0.999 158 G CA -0.057 44.895 45.100 -0.246 0.000 0.797 158 G HN 0.701 nan 8.290 nan 0.000 0.505 159 D N 1.020 121.264 120.400 -0.260 0.000 2.149 159 D HA -0.138 4.503 4.640 0.001 0.000 0.194 159 D C 2.362 178.604 176.300 -0.098 0.000 1.001 159 D CA 2.177 56.080 54.000 -0.161 0.000 0.849 159 D CB 0.147 40.868 40.800 -0.130 0.000 0.939 159 D HN 0.487 nan 8.370 nan 0.000 0.449 160 T N -3.433 111.052 114.554 -0.115 0.000 3.231 160 T HA 0.432 4.782 4.350 0.001 0.000 0.292 160 T C 0.835 175.457 174.700 -0.130 0.000 1.001 160 T CA -0.240 61.810 62.100 -0.083 0.000 0.920 160 T CB 0.407 69.243 68.868 -0.053 0.000 1.140 160 T HN 0.088 nan 8.240 nan 0.000 0.525 161 G N 2.713 111.323 108.800 -0.317 0.000 2.594 161 G HA2 0.511 4.471 3.960 0.001 0.000 0.243 161 G HA3 0.511 4.471 3.960 0.001 0.000 0.243 161 G C -2.538 172.248 174.900 -0.190 0.000 1.229 161 G CA -1.115 43.608 45.100 -0.628 0.000 0.843 161 G HN 0.198 nan 8.290 nan 0.000 0.578 162 P HA 0.101 nan 4.420 nan 0.000 0.270 162 P C 0.776 178.291 177.300 0.358 0.000 1.227 162 P CA -0.181 63.056 63.100 0.229 0.000 0.788 162 P CB 0.845 32.678 31.700 0.222 0.000 0.926 163 E N -0.656 119.670 120.200 0.210 0.000 2.110 163 E HA -0.053 4.297 4.350 0.001 0.000 0.193 163 E C 0.561 177.243 176.600 0.138 0.000 0.988 163 E CA 0.939 57.443 56.400 0.173 0.000 0.804 163 E CB 0.103 29.866 29.700 0.106 0.000 0.745 163 E HN 0.175 nan 8.360 nan 0.000 0.458 164 V N 0.266 120.251 119.914 0.118 0.000 2.709 164 V HA 0.333 4.454 4.120 0.001 0.000 0.308 164 V C -0.952 175.184 176.094 0.071 0.000 1.062 164 V CA -0.858 61.473 62.300 0.050 0.000 0.901 164 V CB 2.106 33.941 31.823 0.021 0.000 1.003 164 V HN -0.214 nan 8.190 nan 0.000 0.425 165 V N 6.597 126.515 119.914 0.006 0.000 2.383 165 V HA 0.415 4.535 4.120 0.001 0.000 0.275 165 V C 0.526 176.640 176.094 0.034 0.000 1.036 165 V CA 0.569 62.898 62.300 0.049 0.000 0.889 165 V CB 1.077 32.888 31.823 -0.021 0.000 0.985 165 V HN 1.102 nan 8.190 nan 0.000 0.459 166 Q N 4.527 124.381 119.800 0.091 0.000 2.631 166 Q HA 0.291 4.631 4.340 0.001 0.000 0.220 166 Q C 1.128 177.220 176.000 0.154 0.000 0.819 166 Q CA -0.355 55.500 55.803 0.086 0.000 0.914 166 Q CB 0.532 29.322 28.738 0.085 0.000 1.248 166 Q HN 0.642 nan 8.270 nan 0.000 0.629 167 R N 1.091 121.716 120.500 0.209 0.000 2.340 167 R HA 0.454 4.794 4.340 0.001 0.000 0.300 167 R C -1.385 175.122 176.300 0.346 0.000 1.069 167 R CA -0.129 56.157 56.100 0.311 0.000 0.984 167 R CB 1.105 31.578 30.300 0.288 0.000 1.003 167 R HN 0.116 nan 8.270 nan 0.000 0.459 168 V N 2.351 122.530 119.914 0.442 0.000 3.007 168 V HA 0.781 4.901 4.120 0.001 0.000 0.311 168 V C -0.807 175.673 176.094 0.644 0.000 1.120 168 V CA -0.899 61.684 62.300 0.473 0.000 0.980 168 V CB 1.994 34.026 31.823 0.349 0.000 1.033 168 V HN 0.957 nan 8.190 nan 0.000 0.429 169 A N 2.126 125.331 122.820 0.642 0.000 2.469 169 A HA 1.056 5.377 4.320 0.001 0.000 0.299 169 A C -1.587 176.367 177.584 0.618 0.000 1.098 169 A CA -0.591 51.779 52.037 0.554 0.000 0.737 169 A CB 1.824 21.093 19.000 0.449 0.000 1.312 169 A HN 1.553 nan 8.150 nan 0.000 0.414 170 W N -1.250 120.126 121.300 0.126 0.000 3.066 170 W HA 0.631 5.292 4.660 0.001 0.000 0.330 170 W C -1.495 175.012 176.519 -0.021 0.000 1.253 170 W CA -0.936 56.319 57.345 -0.149 0.000 1.187 170 W CB 0.952 30.331 29.460 -0.135 0.000 1.434 170 W HN 1.111 nan 8.180 nan 0.000 0.572 171 C N 3.538 122.905 119.300 0.112 0.000 2.833 171 C HA 0.582 5.043 4.460 0.001 0.000 0.383 171 C C 0.528 175.627 174.990 0.181 0.000 1.058 171 C CA 0.349 59.451 59.018 0.140 0.000 1.259 171 C CB -0.006 27.923 27.740 0.315 0.000 1.726 171 C HN 1.007 nan 8.230 nan 0.000 0.484 172 T N 3.418 118.073 114.554 0.169 0.000 2.795 172 T HA 0.544 4.894 4.350 0.001 0.000 0.314 172 T C 1.185 175.906 174.700 0.034 0.000 1.069 172 T CA 1.382 63.544 62.100 0.104 0.000 1.071 172 T CB 0.874 69.791 68.868 0.083 0.000 0.988 172 T HN 2.683 nan 8.240 nan 0.000 0.543 173 G N 1.311 110.047 108.800 -0.106 0.000 2.561 173 G HA2 -0.069 3.891 3.960 0.001 0.000 0.289 173 G HA3 -0.069 3.891 3.960 0.001 0.000 0.289 173 G C 0.502 175.089 174.900 -0.521 0.000 1.169 173 G CA 0.167 44.868 45.100 -0.665 0.000 0.980 173 G HN 1.876 nan 8.290 nan 0.000 0.550 174 G N 0.743 109.274 108.800 -0.448 0.000 3.860 174 G HA2 0.584 4.544 3.960 0.001 0.000 0.269 174 G HA3 0.584 4.544 3.960 0.001 0.000 0.269 174 G C 0.701 175.638 174.900 0.063 0.000 1.112 174 G CA 0.981 46.042 45.100 -0.065 0.000 1.674 174 G HN 1.653 nan 8.290 nan 0.000 0.628 175 G N 0.178 109.078 108.800 0.167 0.000 3.609 175 G HA2 0.207 4.168 3.960 0.001 0.000 0.280 175 G HA3 0.207 4.168 3.960 0.001 0.000 0.280 175 G C 1.091 176.218 174.900 0.378 0.000 1.155 175 G CA -0.235 45.064 45.100 0.331 0.000 0.876 175 G HN 0.461 nan 8.290 nan 0.000 0.535 176 Q N 0.912 120.866 119.800 0.256 0.000 2.234 176 Q HA -0.140 4.201 4.340 0.001 0.000 0.206 176 Q C 2.607 178.665 176.000 0.096 0.000 0.980 176 Q CA 1.663 57.636 55.803 0.283 0.000 0.869 176 Q CB -0.193 28.616 28.738 0.118 0.000 0.912 176 Q HN 0.555 nan 8.270 nan 0.000 0.436 177 S N -0.984 114.647 115.700 -0.114 0.000 2.561 177 S HA -0.006 4.464 4.470 0.001 0.000 0.225 177 S C 0.985 175.392 174.600 -0.323 0.000 0.977 177 S CA 0.181 58.224 58.200 -0.262 0.000 0.926 177 S CB -0.185 62.797 63.200 -0.363 0.000 0.769 177 S HN 0.250 nan 8.310 nan 0.000 0.533 178 F N 1.054 121.000 119.950 -0.006 0.000 2.765 178 F HA 0.456 4.984 4.527 0.001 0.000 0.302 178 F C 1.556 177.033 175.800 -0.540 0.000 1.111 178 F CA -1.375 56.540 58.000 -0.142 0.000 1.359 178 F CB -0.486 38.535 39.000 0.036 0.000 1.097 178 F HN 0.241 nan 8.300 nan 0.000 0.577 179 I N 0.050 120.323 120.570 -0.495 0.000 2.264 179 I HA -0.314 3.856 4.170 0.001 0.000 0.248 179 I C 1.802 177.715 176.117 -0.340 0.000 1.111 179 I CA 1.710 62.574 61.300 -0.727 0.000 1.382 179 I CB -0.036 37.777 38.000 -0.311 0.000 1.060 179 I HN -0.067 nan 8.210 nan 0.000 0.418 180 D N -0.119 120.174 120.400 -0.179 0.000 2.144 180 D HA -0.175 4.465 4.640 0.001 0.000 0.200 180 D C 2.318 178.587 176.300 -0.052 0.000 0.978 180 D CA 1.419 55.367 54.000 -0.087 0.000 0.833 180 D CB -0.187 40.580 40.800 -0.054 0.000 0.961 180 D HN 0.315 nan 8.370 nan 0.000 0.470 181 S N -0.165 115.513 115.700 -0.036 0.000 2.383 181 S HA -0.100 4.371 4.470 0.001 0.000 0.227 181 S C 1.977 176.586 174.600 0.016 0.000 1.026 181 S CA 1.355 59.566 58.200 0.018 0.000 0.981 181 S CB -0.088 63.160 63.200 0.080 0.000 0.818 181 S HN 0.229 nan 8.310 nan 0.000 0.472 182 A N 1.297 124.076 122.820 -0.067 0.000 1.897 182 A HA 0.323 4.644 4.320 0.001 0.000 0.215 182 A C 2.481 180.123 177.584 0.097 0.000 1.181 182 A CA 1.623 53.670 52.037 0.018 0.000 0.620 182 A CB -1.395 17.569 19.000 -0.061 0.000 0.821 182 A HN 0.743 nan 8.150 nan 0.000 0.443 183 A N -0.155 122.681 122.820 0.027 0.000 1.908 183 A HA -0.195 4.126 4.320 0.001 0.000 0.218 183 A C 2.212 179.818 177.584 0.037 0.000 1.181 183 A CA 2.023 54.089 52.037 0.049 0.000 0.627 183 A CB -0.463 18.546 19.000 0.014 0.000 0.818 183 A HN 0.506 nan 8.150 nan 0.000 0.445 184 R N -1.659 118.858 120.500 0.029 0.000 2.096 184 R HA -0.109 4.231 4.340 0.001 0.000 0.235 184 R C 1.828 178.134 176.300 0.010 0.000 1.127 184 R CA 1.679 57.788 56.100 0.015 0.000 0.968 184 R CB -0.527 29.784 30.300 0.019 0.000 0.861 184 R HN 0.525 nan 8.270 nan 0.000 0.440 185 F N -0.061 119.842 119.950 -0.077 0.000 2.186 185 F HA 0.108 4.635 4.527 0.001 0.000 0.299 185 F C 0.669 176.378 175.800 -0.150 0.000 1.090 185 F CA 1.709 59.630 58.000 -0.131 0.000 1.307 185 F CB 0.150 39.051 39.000 -0.164 0.000 1.019 185 F HN 0.170 nan 8.300 nan 0.000 0.489 186 G N 1.151 109.919 108.800 -0.054 0.000 3.017 186 G HA2 0.234 4.195 3.960 0.001 0.000 0.680 186 G HA3 0.234 4.195 3.960 0.001 0.000 0.680 186 G C -1.064 173.862 174.900 0.044 0.000 1.179 186 G CA -0.448 44.592 45.100 -0.101 0.000 1.142 186 G HN 1.050 nan 8.290 nan 0.000 0.489 187 V N -1.296 118.707 119.914 0.148 0.000 3.156 187 V HA 0.894 5.015 4.120 0.001 0.000 0.310 187 V C 0.290 176.519 176.094 0.225 0.000 1.234 187 V CA -0.228 62.213 62.300 0.235 0.000 1.065 187 V CB 2.077 34.108 31.823 0.347 0.000 1.088 187 V HN 0.260 nan 8.190 nan 0.000 0.451 188 D N 0.587 121.151 120.400 0.273 0.000 2.388 188 D HA 0.577 5.218 4.640 0.001 0.000 0.208 188 D C 0.530 177.075 176.300 0.409 0.000 1.035 188 D CA 1.524 55.701 54.000 0.295 0.000 0.875 188 D CB 1.325 42.286 40.800 0.269 0.000 0.984 188 D HN 1.062 nan 8.370 nan 0.000 0.508 189 A N 0.099 123.178 122.820 0.431 0.000 2.604 189 A HA 0.541 4.861 4.320 0.001 0.000 0.295 189 A C -1.985 175.942 177.584 0.571 0.000 1.067 189 A CA -0.645 51.712 52.037 0.533 0.000 0.683 189 A CB 1.432 20.769 19.000 0.561 0.000 1.281 189 A HN -0.029 nan 8.150 nan 0.000 0.407 190 F N 1.692 121.916 119.950 0.456 0.000 2.529 190 F HA 0.811 5.339 4.527 0.001 0.000 0.320 190 F C -1.084 174.985 175.800 0.447 0.000 1.118 190 F CA -1.274 56.994 58.000 0.446 0.000 0.915 190 F CB 1.283 40.556 39.000 0.456 0.000 1.161 190 F HN 0.476 nan 8.300 nan 0.000 0.445 191 I N 5.146 125.510 120.570 -0.344 0.000 2.474 191 I HA 0.533 4.703 4.170 0.001 0.000 0.294 191 I C -0.126 175.731 176.117 -0.434 0.000 1.005 191 I CA -0.411 60.743 61.300 -0.244 0.000 1.113 191 I CB 2.195 40.150 38.000 -0.074 0.000 1.289 191 I HN 0.674 nan 8.210 nan 0.000 0.436 192 T N 2.160 116.580 114.554 -0.222 0.000 2.647 192 T HA 0.511 4.862 4.350 0.001 0.000 0.295 192 T C 0.621 175.334 174.700 0.023 0.000 1.126 192 T CA 0.166 62.240 62.100 -0.043 0.000 1.040 192 T CB 1.450 70.410 68.868 0.155 0.000 1.472 192 T HN 0.692 nan 8.240 nan 0.000 0.500 193 G N -0.182 108.656 108.800 0.064 0.000 2.524 193 G HA2 0.280 4.240 3.960 0.001 0.000 0.210 193 G HA3 0.280 4.240 3.960 0.001 0.000 0.210 193 G C 0.233 175.215 174.900 0.136 0.000 1.187 193 G CA 0.166 45.311 45.100 0.075 0.000 0.825 193 G HN 0.685 nan 8.290 nan 0.000 0.558 194 E N -0.957 119.336 120.200 0.155 0.000 2.292 194 E HA 0.572 4.923 4.350 0.001 0.000 0.258 194 E C -1.252 175.507 176.600 0.265 0.000 1.115 194 E CA -0.612 55.902 56.400 0.190 0.000 0.929 194 E CB 2.708 32.508 29.700 0.167 0.000 1.161 194 E HN 0.049 nan 8.360 nan 0.000 0.453 195 V N 0.043 120.086 119.914 0.215 0.000 3.114 195 V HA 0.545 4.665 4.120 0.001 0.000 0.308 195 V C -1.360 174.782 176.094 0.080 0.000 1.168 195 V CA -0.272 62.155 62.300 0.212 0.000 1.015 195 V CB 2.457 34.458 31.823 0.296 0.000 1.050 195 V HN 0.714 nan 8.190 nan 0.000 0.433 196 S N 1.960 117.661 115.700 0.001 0.000 2.627 196 S HA 0.404 4.875 4.470 0.001 0.000 0.283 196 S C 0.507 175.060 174.600 -0.079 0.000 1.127 196 S CA -0.360 57.823 58.200 -0.029 0.000 0.863 196 S CB 1.780 64.960 63.200 -0.034 0.000 1.121 196 S HN 0.897 nan 8.310 nan 0.000 0.479 197 E N 1.653 121.813 120.200 -0.067 0.000 2.108 197 E HA -0.260 4.091 4.350 0.001 0.000 0.203 197 E C 1.798 178.300 176.600 -0.163 0.000 1.022 197 E CA 1.972 58.314 56.400 -0.097 0.000 0.823 197 E CB -0.095 29.587 29.700 -0.031 0.000 0.744 197 E HN 0.711 nan 8.360 nan 0.000 0.456 198 Q N -0.533 119.220 119.800 -0.078 0.000 2.230 198 Q HA -0.063 4.278 4.340 0.001 0.000 0.202 198 Q C 1.985 177.906 176.000 -0.131 0.000 0.963 198 Q CA 1.523 57.308 55.803 -0.029 0.000 0.866 198 Q CB -0.827 27.909 28.738 -0.003 0.000 0.931 198 Q HN 0.137 nan 8.270 nan 0.000 0.452 199 T N 1.687 116.110 114.554 -0.217 0.000 2.759 199 T HA -0.096 4.254 4.350 0.001 0.000 0.269 199 T C 1.839 176.281 174.700 -0.430 0.000 1.042 199 T CA 1.295 63.174 62.100 -0.368 0.000 1.140 199 T CB -0.135 68.415 68.868 -0.530 0.000 0.864 199 T HN 0.123 nan 8.240 nan 0.000 0.455 200 I N 0.673 121.013 120.570 -0.383 0.000 2.252 200 I HA -0.113 4.057 4.170 0.001 0.000 0.245 200 I C 2.380 178.347 176.117 -0.249 0.000 1.102 200 I CA 1.189 62.290 61.300 -0.330 0.000 1.385 200 I CB -0.483 37.321 38.000 -0.327 0.000 1.064 200 I HN 0.295 nan 8.210 nan 0.000 0.414 201 H N -0.495 118.510 119.070 -0.108 0.000 2.389 201 H HA 0.016 4.572 4.556 0.000 0.000 0.299 201 H C 2.424 177.700 175.328 -0.085 0.000 1.081 201 H CA 1.457 57.455 56.048 -0.082 0.000 1.345 201 H CB -0.513 29.208 29.762 -0.068 0.000 1.393 201 H HN 0.250 nan 8.280 nan 0.000 0.520 202 S N 0.640 116.334 115.700 -0.011 0.000 2.399 202 S HA -0.111 4.359 4.470 0.001 0.000 0.231 202 S C 2.412 176.991 174.600 -0.035 0.000 1.022 202 S CA 0.903 59.079 58.200 -0.039 0.000 0.983 202 S CB -0.143 63.003 63.200 -0.089 0.000 0.803 202 S HN 0.554 nan 8.310 nan 0.000 0.480 203 A N 1.739 124.525 122.820 -0.058 0.000 1.898 203 A HA 0.021 4.341 4.320 0.001 0.000 0.214 203 A C 2.150 179.729 177.584 -0.008 0.000 1.183 203 A CA 0.850 52.890 52.037 0.004 0.000 0.622 203 A CB -0.359 18.670 19.000 0.049 0.000 0.824 203 A HN 0.364 nan 8.150 nan 0.000 0.444 204 R N -0.138 120.349 120.500 -0.022 0.000 2.070 204 R HA -0.134 4.207 4.340 0.001 0.000 0.232 204 R C 2.058 178.353 176.300 -0.007 0.000 1.138 204 R CA 1.835 57.924 56.100 -0.019 0.000 0.936 204 R CB -0.352 29.948 30.300 0.001 0.000 0.839 204 R HN 0.632 nan 8.270 nan 0.000 0.429 205 E N 0.182 120.386 120.200 0.007 0.000 2.274 205 E HA -0.162 4.189 4.350 0.001 0.000 0.194 205 E C 1.410 178.008 176.600 -0.004 0.000 0.996 205 E CA 0.754 57.153 56.400 -0.001 0.000 0.840 205 E CB 0.205 29.904 29.700 -0.001 0.000 0.772 205 E HN 0.374 nan 8.360 nan 0.000 0.491 206 Q N -0.698 119.102 119.800 -0.000 0.000 2.247 206 Q HA 0.148 4.489 4.340 0.001 0.000 0.204 206 Q C 0.402 176.410 176.000 0.012 0.000 0.872 206 Q CA 0.214 56.020 55.803 0.005 0.000 0.951 206 Q CB 1.281 30.024 28.738 0.008 0.000 1.099 206 Q HN 0.302 nan 8.270 nan 0.000 0.501 207 G N 1.598 110.398 108.800 0.001 0.000 2.246 207 G HA2 -0.249 3.711 3.960 0.001 0.000 0.273 207 G HA3 -0.249 3.711 3.960 0.001 0.000 0.273 207 G C -0.190 174.710 174.900 0.000 0.000 1.055 207 G CA 0.613 45.708 45.100 -0.008 0.000 0.851 207 G HN 0.342 nan 8.290 nan 0.000 0.500 208 L N -3.725 117.507 121.223 0.016 0.000 2.327 208 L HA 0.812 5.152 4.340 0.001 0.000 0.258 208 L C 0.074 176.978 176.870 0.057 0.000 1.024 208 L CA -1.691 53.195 54.840 0.075 0.000 0.825 208 L CB 1.329 43.509 42.059 0.202 0.000 1.386 208 L HN 0.069 nan 8.230 nan 0.000 0.417 209 H N 1.212 120.449 119.070 0.279 0.000 2.620 209 H HA 0.333 4.889 4.556 0.001 0.000 0.313 209 H C -1.417 174.068 175.328 0.262 0.000 1.075 209 H CA 0.031 56.258 56.048 0.298 0.000 1.397 209 H CB 1.701 31.720 29.762 0.428 0.000 1.446 209 H HN 0.546 nan 8.280 nan 0.000 0.493 210 F N 4.256 124.247 119.950 0.068 0.000 2.469 210 F HA 0.339 4.867 4.527 0.001 0.000 0.332 210 F C -1.548 174.120 175.800 -0.219 0.000 1.103 210 F CA -0.975 57.061 58.000 0.060 0.000 0.979 210 F CB 0.755 39.814 39.000 0.098 0.000 1.137 210 F HN 0.318 nan 8.300 nan 0.000 0.463 211 Y N 3.987 123.774 120.300 -0.855 0.000 2.391 211 Y HA 0.686 5.236 4.550 0.001 0.000 0.341 211 Y C -0.319 175.013 175.900 -0.946 0.000 0.965 211 Y CA -1.203 56.504 58.100 -0.655 0.000 1.067 211 Y CB 1.988 40.303 38.460 -0.242 0.000 1.199 211 Y HN 0.785 nan 8.280 nan 0.000 0.450 212 A N 1.724 124.288 122.820 -0.426 0.000 2.277 212 A HA 0.718 5.039 4.320 0.001 0.000 0.318 212 A C 0.296 177.883 177.584 0.005 0.000 1.339 212 A CA -0.232 51.739 52.037 -0.110 0.000 0.875 212 A CB 0.111 19.198 19.000 0.144 0.000 1.158 212 A HN 0.926 nan 8.150 nan 0.000 0.514 213 A N 2.035 124.862 122.820 0.012 0.000 2.465 213 A HA 0.597 4.917 4.320 0.001 0.000 0.255 213 A C 0.973 178.589 177.584 0.052 0.000 1.274 213 A CA 0.350 52.404 52.037 0.028 0.000 0.920 213 A CB -0.570 18.417 19.000 -0.021 0.000 1.033 213 A HN 2.557 nan 8.150 nan 0.000 0.516 214 G N -1.407 107.445 108.800 0.087 0.000 3.233 214 G HA2 -0.124 3.836 3.960 0.001 0.000 0.686 214 G HA3 -0.124 3.836 3.960 0.001 0.000 0.686 214 G C 0.004 175.017 174.900 0.189 0.000 1.153 214 G CA 0.129 45.310 45.100 0.136 0.000 0.853 214 G HN 0.599 nan 8.290 nan 0.000 0.582 215 H N 0.998 120.147 119.070 0.132 0.000 2.276 215 H HA -0.133 4.423 4.556 0.001 0.000 0.301 215 H C 2.262 177.705 175.328 0.191 0.000 1.073 215 H CA 2.362 58.506 56.048 0.159 0.000 1.311 215 H CB 0.203 30.049 29.762 0.141 0.000 1.379 215 H HN 0.834 nan 8.280 nan 0.000 0.494 216 H N -0.109 119.134 119.070 0.289 0.000 2.321 216 H HA -0.074 4.482 4.556 0.001 0.000 0.300 216 H C 2.215 177.649 175.328 0.177 0.000 1.087 216 H CA 1.804 57.986 56.048 0.224 0.000 1.319 216 H CB -0.431 29.414 29.762 0.138 0.000 1.379 216 H HN 0.436 nan 8.280 nan 0.000 0.501 217 A N -0.348 122.587 122.820 0.192 0.000 1.948 217 A HA -0.230 4.091 4.320 0.001 0.000 0.220 217 A C 2.434 180.016 177.584 -0.004 0.000 1.177 217 A CA 2.460 54.550 52.037 0.088 0.000 0.636 217 A CB -1.202 17.860 19.000 0.103 0.000 0.815 217 A HN 0.732 nan 8.150 nan 0.000 0.449 218 T N -3.155 111.414 114.554 0.026 0.000 3.100 218 T HA 0.178 4.528 4.350 0.001 0.000 0.253 218 T C 0.840 175.528 174.700 -0.019 0.000 1.118 218 T CA 0.908 63.002 62.100 -0.011 0.000 1.058 218 T CB 0.064 68.939 68.868 0.012 0.000 0.953 218 T HN 0.579 nan 8.240 nan 0.000 0.515 219 E N 0.361 120.555 120.200 -0.009 0.000 2.651 219 E HA 0.260 4.610 4.350 0.001 0.000 0.208 219 E C 1.431 177.952 176.600 -0.132 0.000 0.997 219 E CA -0.290 56.092 56.400 -0.030 0.000 1.020 219 E CB 0.474 30.281 29.700 0.178 0.000 1.052 219 E HN 0.420 nan 8.360 nan 0.000 0.465 220 R N -0.075 120.313 120.500 -0.187 0.000 2.173 220 R HA 0.043 4.383 4.340 0.001 0.000 0.208 220 R C 2.288 178.382 176.300 -0.343 0.000 1.035 220 R CA 0.837 56.802 56.100 -0.225 0.000 1.004 220 R CB -0.030 30.190 30.300 -0.134 0.000 0.917 220 R HN 0.100 nan 8.270 nan 0.000 0.462 221 G N 0.582 109.229 108.800 -0.254 0.000 2.469 221 G HA2 -0.265 3.696 3.960 0.001 0.000 0.219 221 G HA3 -0.265 3.696 3.960 0.001 0.000 0.219 221 G C 1.418 176.162 174.900 -0.259 0.000 1.150 221 G CA 1.055 46.004 45.100 -0.252 0.000 0.763 221 G HN 0.447 nan 8.290 nan 0.000 0.561 222 G N 0.649 109.303 108.800 -0.243 0.000 2.394 222 G HA2 -0.065 3.895 3.960 0.001 0.000 0.214 222 G HA3 -0.065 3.895 3.960 0.001 0.000 0.214 222 G C 1.732 176.498 174.900 -0.224 0.000 1.176 222 G CA 0.850 45.815 45.100 -0.225 0.000 0.786 222 G HN 0.373 nan 8.290 nan 0.000 0.533 223 I N 0.646 121.085 120.570 -0.219 0.000 2.226 223 I HA -0.024 4.146 4.170 0.001 0.000 0.245 223 I C 2.648 178.618 176.117 -0.245 0.000 1.100 223 I CA 1.358 62.582 61.300 -0.127 0.000 1.374 223 I CB -0.235 37.781 38.000 0.027 0.000 1.057 223 I HN 0.170 nan 8.210 nan 0.000 0.413 224 R N 0.507 120.659 120.500 -0.581 0.000 2.081 224 R HA -0.153 4.187 4.340 0.001 0.000 0.235 224 R C 2.251 178.382 176.300 -0.281 0.000 1.131 224 R CA 1.522 57.205 56.100 -0.694 0.000 0.960 224 R CB -0.456 29.259 30.300 -0.974 0.000 0.856 224 R HN 0.441 nan 8.270 nan 0.000 0.436 225 A N 1.199 123.877 122.820 -0.237 0.000 1.877 225 A HA -0.174 4.147 4.320 0.001 0.000 0.216 225 A C 2.064 179.603 177.584 -0.074 0.000 1.186 225 A CA 1.415 53.372 52.037 -0.134 0.000 0.620 225 A CB -0.664 18.252 19.000 -0.140 0.000 0.822 225 A HN 0.419 nan 8.150 nan 0.000 0.443 226 L N -0.161 120.996 121.223 -0.110 0.000 2.191 226 L HA -0.063 4.277 4.340 0.001 0.000 0.212 226 L C 2.340 179.242 176.870 0.054 0.000 1.103 226 L CA 2.320 57.117 54.840 -0.072 0.000 0.769 226 L CB -0.460 41.509 42.059 -0.150 0.000 0.908 226 L HN 0.263 nan 8.230 nan 0.000 0.438 227 S N -0.582 115.136 115.700 0.030 0.000 2.383 227 S HA -0.143 4.327 4.470 0.001 0.000 0.227 227 S C 1.804 176.445 174.600 0.068 0.000 1.026 227 S CA 1.327 59.570 58.200 0.071 0.000 0.981 227 S CB -0.182 63.083 63.200 0.108 0.000 0.818 227 S HN 0.559 nan 8.310 nan 0.000 0.472 228 E N -0.295 119.937 120.200 0.053 0.000 2.046 228 E HA -0.142 4.209 4.350 0.001 0.000 0.190 228 E C 1.730 178.372 176.600 0.071 0.000 0.982 228 E CA 0.809 57.235 56.400 0.043 0.000 0.800 228 E CB -0.166 29.549 29.700 0.025 0.000 0.756 228 E HN 0.615 nan 8.360 nan 0.000 0.449 229 W N 1.505 122.750 121.300 -0.091 0.000 2.325 229 W HA -0.203 4.457 4.660 0.001 0.000 0.299 229 W C 1.650 178.114 176.519 -0.092 0.000 1.215 229 W CA 1.428 58.713 57.345 -0.100 0.000 1.244 229 W CB -0.094 29.281 29.460 -0.141 0.000 1.140 229 W HN 0.020 nan 8.180 nan 0.000 0.523 230 L N 0.199 121.479 121.223 0.095 0.000 2.156 230 L HA -0.180 4.160 4.340 0.001 0.000 0.208 230 L C 2.196 178.988 176.870 -0.130 0.000 1.095 230 L CA 0.971 55.782 54.840 -0.048 0.000 0.770 230 L CB -0.888 41.193 42.059 0.036 0.000 0.914 230 L HN -0.016 nan 8.230 nan 0.000 0.439 231 N N 0.201 118.854 118.700 -0.078 0.000 2.331 231 N HA -0.139 4.602 4.740 0.001 0.000 0.180 231 N C 1.502 176.937 175.510 -0.125 0.000 1.019 231 N CA 1.051 54.054 53.050 -0.079 0.000 0.881 231 N CB 0.104 38.571 38.487 -0.034 0.000 0.972 231 N HN 0.507 nan 8.380 nan 0.000 0.435 232 E N -0.044 120.048 120.200 -0.180 0.000 2.318 232 E HA 0.125 4.475 4.350 0.001 0.000 0.193 232 E C 0.676 177.087 176.600 -0.314 0.000 0.998 232 E CA 0.307 56.581 56.400 -0.210 0.000 0.859 232 E CB 0.211 29.793 29.700 -0.197 0.000 0.812 232 E HN 0.298 nan 8.360 nan 0.000 0.492 233 N N 0.760 119.175 118.700 -0.475 0.000 2.187 233 N HA 0.034 4.774 4.740 0.001 0.000 0.212 233 N C -0.027 175.253 175.510 -0.383 0.000 1.152 233 N CA 0.401 53.115 53.050 -0.559 0.000 0.872 233 N CB 1.284 39.091 38.487 -1.133 0.000 1.025 233 N HN 0.121 nan 8.380 nan 0.000 0.514 234 T N -3.368 111.026 114.554 -0.267 0.000 2.681 234 T HA 0.276 4.627 4.350 0.001 0.000 0.296 234 T C -0.711 173.919 174.700 -0.117 0.000 1.157 234 T CA -0.609 61.389 62.100 -0.170 0.000 1.025 234 T CB 1.905 70.687 68.868 -0.143 0.000 1.441 234 T HN -0.272 nan 8.240 nan 0.000 0.504 235 D N 0.572 120.925 120.400 -0.078 0.000 2.388 235 D HA 0.286 4.926 4.640 0.001 0.000 0.221 235 D C 0.513 176.790 176.300 -0.038 0.000 1.133 235 D CA -0.056 53.911 54.000 -0.055 0.000 0.831 235 D CB 0.092 40.868 40.800 -0.040 0.000 0.962 235 D HN 0.414 nan 8.370 nan 0.000 0.502 236 L N 0.696 121.894 121.223 -0.041 0.000 2.473 236 L HA 0.064 4.405 4.340 0.001 0.000 0.268 236 L C 0.725 177.588 176.870 -0.011 0.000 1.215 236 L CA 0.049 54.877 54.840 -0.019 0.000 0.823 236 L CB 0.362 42.412 42.059 -0.015 0.000 1.099 236 L HN -0.176 nan 8.230 nan 0.000 0.483 237 D N 1.434 121.837 120.400 0.005 0.000 2.473 237 D HA 0.345 4.986 4.640 0.001 0.000 0.226 237 D C -1.039 175.276 176.300 0.024 0.000 1.089 237 D CA -0.254 53.752 54.000 0.010 0.000 0.883 237 D CB 0.932 41.739 40.800 0.013 0.000 1.029 237 D HN 0.067 nan 8.370 nan 0.000 0.517 238 V N 3.716 123.647 119.914 0.028 0.000 2.384 238 V HA 0.465 4.585 4.120 0.001 0.000 0.287 238 V C 0.316 176.451 176.094 0.067 0.000 1.020 238 V CA -0.597 61.734 62.300 0.051 0.000 0.850 238 V CB 1.711 33.567 31.823 0.055 0.000 0.987 238 V HN 0.533 nan 8.190 nan 0.000 0.436 239 T N 5.757 120.355 114.554 0.075 0.000 2.786 239 T HA 0.481 4.831 4.350 0.001 0.000 0.283 239 T C -0.694 174.069 174.700 0.106 0.000 0.992 239 T CA -0.202 61.943 62.100 0.075 0.000 0.954 239 T CB 0.946 69.834 68.868 0.032 0.000 0.934 239 T HN 0.453 nan 8.240 nan 0.000 0.440 240 F N 5.706 125.673 119.950 0.029 0.000 2.411 240 F HA 0.607 5.135 4.527 0.001 0.000 0.350 240 F C -1.016 174.807 175.800 0.038 0.000 1.114 240 F CA -1.537 56.485 58.000 0.036 0.000 1.135 240 F CB 0.386 39.401 39.000 0.026 0.000 1.120 240 F HN 0.287 nan 8.300 nan 0.000 0.495 241 I N 5.739 125.697 120.570 -1.020 0.000 2.389 241 I HA 0.186 4.357 4.170 0.001 0.000 0.288 241 I C -0.550 174.928 176.117 -1.065 0.000 0.999 241 I CA -0.826 60.002 61.300 -0.786 0.000 1.129 241 I CB 1.105 38.907 38.000 -0.329 0.000 1.288 241 I HN 0.499 nan 8.210 nan 0.000 0.444 242 D N 7.722 127.662 120.400 -0.767 0.000 2.393 242 D HA 0.280 4.920 4.640 0.001 0.000 0.232 242 D C -0.251 176.032 176.300 -0.029 0.000 1.192 242 D CA -0.182 53.688 54.000 -0.218 0.000 0.882 242 D CB 0.528 41.392 40.800 0.106 0.000 1.038 242 D HN 0.346 nan 8.370 nan 0.000 0.499 243 I N 5.601 126.190 120.570 0.031 0.000 2.291 243 I HA 0.195 4.366 4.170 0.001 0.000 0.290 243 I C -1.905 174.123 176.117 -0.149 0.000 1.050 243 I CA -1.971 59.312 61.300 -0.028 0.000 1.245 243 I CB 1.079 39.062 38.000 -0.028 0.000 1.405 243 I HN 0.122 nan 8.210 nan 0.000 0.478 244 P HA -0.082 nan 4.420 nan 0.000 0.261 244 P C -0.609 176.477 177.300 -0.357 0.000 1.165 244 P CA 0.479 63.434 63.100 -0.241 0.000 0.759 244 P CB 0.314 31.965 31.700 -0.083 0.000 0.772 245 N N 3.832 122.241 118.700 -0.485 0.000 2.454 245 N HA 0.267 5.007 4.740 0.001 0.000 0.291 245 N C -2.235 173.215 175.510 -0.101 0.000 1.079 245 N CA -2.272 50.603 53.050 -0.293 0.000 0.893 245 N CB 1.321 39.584 38.487 -0.373 0.000 1.512 245 N HN -0.006 nan 8.380 nan 0.000 0.497 246 P HA 0.022 nan 4.420 nan 0.000 0.218 246 P C 0.083 177.413 177.300 0.049 0.000 1.148 246 P CA 0.846 63.953 63.100 0.012 0.000 0.822 246 P CB 0.201 31.902 31.700 0.002 0.000 0.784 247 A N 0.000 122.849 122.820 0.048 0.000 2.254 247 A HA 0.000 4.320 4.320 0.001 0.000 0.244 247 A CA 0.000 52.084 52.037 0.079 0.000 0.836 247 A CB 0.000 19.020 19.000 0.033 0.000 0.831 247 A HN 0.000 nan 8.150 nan 0.000 0.486