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 2wgl_1_C DATA FIRST_RESID 25 DATA SEQUENCE NNAHVDNEFL ILQVNDAVFP IGSYTHSFGL ETYIQQKKVT NKESALEYLK DATA SEQUENCE ANLSSQFLYT EXLSLKLTYE SALQQDLKKI LGVEEVIXLS TSPXELRLAN DATA SEQUENCE QKLGNRFIKT LQAXNELDXG EFFNAYAQKT KDPTHATSYG VFAASLGIEL DATA SEQUENCE KKALRHYLYA QTSNXVINCV KSVPLSQNDG QKILLSLQSP FNQLIEKTLE DATA SEQUENCE LDESHLCTA 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 25 N HA 0.000 nan 4.740 nan 0.000 0.220 25 N C 0.000 175.543 175.510 0.055 0.000 1.280 25 N CA 0.000 53.072 53.050 0.037 0.000 0.885 25 N CB 0.000 38.497 38.487 0.017 0.000 1.341 26 N N 0.822 119.533 118.700 0.018 0.000 2.546 26 N HA 0.385 5.125 4.740 0.000 0.000 0.286 26 N C 0.192 175.683 175.510 -0.033 0.000 1.259 26 N CA 0.176 53.208 53.050 -0.030 0.000 0.939 26 N CB 0.475 38.907 38.487 -0.092 0.000 1.243 26 N HN 0.529 nan 8.380 nan 0.000 0.511 27 A N 0.758 123.627 122.820 0.082 0.000 1.948 27 A HA -0.211 4.109 4.320 0.000 0.000 0.220 27 A C 1.710 179.352 177.584 0.097 0.000 1.177 27 A CA 1.368 53.455 52.037 0.083 0.000 0.636 27 A CB -0.649 18.410 19.000 0.098 0.000 0.815 27 A HN 0.573 nan 8.150 nan 0.000 0.449 28 H N -1.597 117.478 119.070 0.009 0.000 2.548 28 H HA 0.282 4.838 4.556 0.000 0.000 0.265 28 H C -0.048 175.292 175.328 0.019 0.000 0.969 28 H CA 0.455 56.510 56.048 0.011 0.000 1.155 28 H CB -1.048 28.717 29.762 0.005 0.000 1.394 28 H HN 0.172 nan 8.280 nan 0.000 0.570 29 V N 2.324 122.008 119.914 -0.384 0.000 2.465 29 V HA 0.127 4.247 4.120 0.000 0.000 0.279 29 V C -0.048 175.997 176.094 -0.082 0.000 1.045 29 V CA -0.583 61.548 62.300 -0.281 0.000 0.938 29 V CB 1.775 33.404 31.823 -0.324 0.000 0.986 29 V HN 0.235 nan 8.190 nan 0.000 0.467 30 D N 3.640 124.048 120.400 0.012 0.000 2.453 30 D HA 0.261 4.901 4.640 0.000 0.000 0.238 30 D C 0.792 177.130 176.300 0.065 0.000 1.088 30 D CA -0.438 53.614 54.000 0.086 0.000 0.854 30 D CB 1.187 42.148 40.800 0.268 0.000 1.076 30 D HN 0.384 nan 8.370 nan 0.000 0.533 31 N N 2.462 121.153 118.700 -0.015 0.000 2.205 31 N HA -0.157 4.583 4.740 0.000 0.000 0.186 31 N C 1.216 176.689 175.510 -0.062 0.000 1.015 31 N CA 0.806 53.825 53.050 -0.051 0.000 0.862 31 N CB 0.228 38.656 38.487 -0.100 0.000 0.986 31 N HN 0.596 nan 8.380 nan 0.000 0.429 32 E N -0.392 119.751 120.200 -0.096 0.000 2.110 32 E HA -0.124 4.226 4.350 0.000 0.000 0.193 32 E C 1.415 177.849 176.600 -0.277 0.000 0.988 32 E CA 0.824 57.091 56.400 -0.222 0.000 0.804 32 E CB -0.251 29.255 29.700 -0.323 0.000 0.745 32 E HN 0.426 nan 8.360 nan 0.000 0.458 33 F N 0.067 120.008 119.950 -0.014 0.000 2.387 33 F HA 0.007 4.534 4.527 0.000 0.000 0.294 33 F C 2.161 177.967 175.800 0.009 0.000 1.093 33 F CA 0.080 58.083 58.000 0.005 0.000 1.420 33 F CB -0.281 38.725 39.000 0.010 0.000 1.086 33 F HN -0.022 nan 8.300 nan 0.000 0.531 34 L N 0.245 121.570 121.223 0.171 0.000 2.093 34 L HA -0.122 4.218 4.340 0.000 0.000 0.208 34 L C 2.125 179.065 176.870 0.117 0.000 1.085 34 L CA 1.442 56.362 54.840 0.133 0.000 0.755 34 L CB -0.664 41.469 42.059 0.125 0.000 0.904 34 L HN 0.208 nan 8.230 nan 0.000 0.435 35 I N -1.367 119.243 120.570 0.067 0.000 2.315 35 I HA -0.300 3.870 4.170 0.000 0.000 0.248 35 I C 2.141 178.271 176.117 0.021 0.000 1.117 35 I CA 1.207 62.528 61.300 0.034 0.000 1.404 35 I CB 0.086 37.984 38.000 -0.170 0.000 1.071 35 I HN 0.282 nan 8.210 nan 0.000 0.419 36 L N 0.161 121.399 121.223 0.026 0.000 2.046 36 L HA -0.255 4.085 4.340 0.000 0.000 0.208 36 L C 2.640 179.578 176.870 0.113 0.000 1.077 36 L CA 1.488 56.399 54.840 0.118 0.000 0.747 36 L CB -0.828 41.313 42.059 0.137 0.000 0.896 36 L HN 0.368 nan 8.230 nan 0.000 0.432 37 Q N 0.399 120.252 119.800 0.090 0.000 2.050 37 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 37 Q C 2.257 178.164 176.000 -0.155 0.000 0.980 37 Q CA 2.465 58.301 55.803 0.055 0.000 0.840 37 Q CB -0.041 28.749 28.738 0.088 0.000 0.898 37 Q HN 0.510 nan 8.270 nan 0.000 0.424 38 V N -1.143 118.547 119.914 -0.373 0.000 2.913 38 V HA -0.085 4.035 4.120 0.000 0.000 0.260 38 V C 1.252 177.164 176.094 -0.304 0.000 1.098 38 V CA 1.770 63.497 62.300 -0.954 0.000 1.121 38 V CB -0.467 30.931 31.823 -0.710 0.000 0.714 38 V HN 0.316 nan 8.190 nan 0.000 0.487 39 N N 0.132 118.845 118.700 0.022 0.000 2.299 39 N HA 0.072 4.812 4.740 0.000 0.000 0.187 39 N C 0.436 176.067 175.510 0.202 0.000 1.099 39 N CA 0.207 53.363 53.050 0.176 0.000 0.867 39 N CB -0.055 38.570 38.487 0.231 0.000 0.974 39 N HN 0.558 nan 8.380 nan 0.000 0.477 40 D N 0.788 121.291 120.400 0.172 0.000 2.488 40 D HA 0.040 4.680 4.640 0.000 0.000 0.238 40 D C 0.967 177.391 176.300 0.208 0.000 1.138 40 D CA -0.010 54.104 54.000 0.189 0.000 0.873 40 D CB 1.278 42.187 40.800 0.182 0.000 1.183 40 D HN 0.144 nan 8.370 nan 0.000 0.458 41 A N 3.467 126.375 122.820 0.147 0.000 2.131 41 A HA -0.107 4.213 4.320 0.000 0.000 0.220 41 A C 2.148 179.774 177.584 0.070 0.000 1.158 41 A CA 0.809 52.887 52.037 0.069 0.000 0.665 41 A CB -0.074 18.936 19.000 0.015 0.000 0.795 41 A HN 0.495 nan 8.150 nan 0.000 0.460 42 V N -1.417 118.570 119.914 0.121 0.000 3.129 42 V HA 0.020 4.140 4.120 0.000 0.000 0.259 42 V C 0.915 177.102 176.094 0.155 0.000 1.116 42 V CA 0.129 62.494 62.300 0.107 0.000 1.127 42 V CB -0.916 30.969 31.823 0.103 0.000 0.742 42 V HN 0.544 nan 8.190 nan 0.000 0.474 43 F N 4.172 124.151 119.950 0.049 0.000 2.569 43 F HA 0.157 4.684 4.527 -0.000 0.000 0.395 43 F C -1.756 174.061 175.800 0.027 0.000 1.028 43 F CA -2.754 55.277 58.000 0.051 0.000 1.158 43 F CB 0.479 39.542 39.000 0.104 0.000 1.023 43 F HN 0.097 nan 8.300 nan 0.000 0.547 44 P HA 0.125 nan 4.420 nan 0.000 0.225 44 P C 0.493 177.667 177.300 -0.210 0.000 1.813 44 P CA 0.347 63.322 63.100 -0.209 0.000 1.013 44 P CB -0.633 30.935 31.700 -0.220 0.000 1.961 45 I N -3.007 117.508 120.570 -0.091 0.000 4.082 45 I HA 0.512 4.682 4.170 0.000 0.000 0.337 45 I C 0.649 176.776 176.117 0.017 0.000 1.352 45 I CA -0.282 61.007 61.300 -0.018 0.000 1.097 45 I CB 0.069 38.128 38.000 0.098 0.000 1.048 45 I HN 0.236 nan 8.210 nan 0.000 0.393 46 G N 1.401 110.198 108.800 -0.007 0.000 2.655 46 G HA2 -0.152 3.808 3.960 0.000 0.000 0.680 46 G HA3 -0.152 3.808 3.960 0.000 0.000 0.680 46 G C -0.602 174.289 174.900 -0.016 0.000 1.302 46 G CA -0.329 44.771 45.100 -0.000 0.000 0.872 46 G HN 0.331 nan 8.290 nan 0.000 0.540 47 S N 0.390 116.086 115.700 -0.006 0.000 2.545 47 S HA 0.567 5.037 4.470 0.000 0.000 0.275 47 S C 0.088 174.745 174.600 0.094 0.000 1.299 47 S CA -0.519 57.656 58.200 -0.041 0.000 1.048 47 S CB 0.619 63.822 63.200 0.004 0.000 0.938 47 S HN 0.533 nan 8.310 nan 0.000 0.496 48 Y N 1.691 122.006 120.300 0.026 0.000 2.459 48 Y HA 0.145 4.695 4.550 0.000 0.000 0.349 48 Y C 2.012 177.868 175.900 -0.074 0.000 1.266 48 Y CA -0.827 57.236 58.100 -0.062 0.000 1.483 48 Y CB -0.196 38.229 38.460 -0.060 0.000 1.362 48 Y HN 0.749 nan 8.280 nan 0.000 0.628 49 T N -3.258 111.236 114.554 -0.100 0.000 3.266 49 T HA 0.146 4.496 4.350 0.000 0.000 0.278 49 T C 0.607 175.292 174.700 -0.024 0.000 1.010 49 T CA -0.258 61.812 62.100 -0.050 0.000 0.909 49 T CB -0.514 68.099 68.868 -0.424 0.000 1.122 49 T HN 0.612 nan 8.240 nan 0.000 0.536 50 H N 1.604 120.818 119.070 0.240 0.000 2.470 50 H HA 0.034 4.590 4.556 -0.000 0.000 0.289 50 H C 2.571 178.069 175.328 0.282 0.000 1.033 50 H CA 1.240 57.408 56.048 0.200 0.000 1.331 50 H CB -0.251 29.570 29.762 0.098 0.000 1.414 50 H HN 0.640 nan 8.280 nan 0.000 0.545 51 S N 0.887 116.825 115.700 0.396 0.000 2.465 51 S HA -0.162 4.308 4.470 0.000 0.000 0.241 51 S C 1.850 176.612 174.600 0.270 0.000 1.000 51 S CA 0.762 59.131 58.200 0.282 0.000 0.964 51 S CB -0.759 62.547 63.200 0.177 0.000 0.763 51 S HN 0.110 nan 8.310 nan 0.000 0.512 52 F N 2.527 122.548 119.950 0.118 0.000 2.146 52 F HA 0.189 4.716 4.527 -0.000 0.000 0.298 52 F C 2.543 178.423 175.800 0.132 0.000 1.096 52 F CA 0.783 58.845 58.000 0.104 0.000 1.275 52 F CB -1.015 38.040 39.000 0.091 0.000 1.008 52 F HN 0.421 nan 8.300 nan 0.000 0.480 53 G N -0.835 108.194 108.800 0.381 0.000 3.371 53 G HA2 0.123 4.083 3.960 0.000 0.000 0.248 53 G HA3 0.123 4.083 3.960 0.000 0.000 0.248 53 G C 1.212 176.361 174.900 0.415 0.000 1.161 53 G CA 0.008 45.324 45.100 0.360 0.000 0.796 53 G HN 0.325 nan 8.290 nan 0.000 0.539 54 L N -0.059 121.333 121.223 0.282 0.000 2.653 54 L HA 0.211 4.551 4.340 0.000 0.000 0.230 54 L C 2.377 179.282 176.870 0.057 0.000 1.055 54 L CA 0.925 55.838 54.840 0.123 0.000 0.880 54 L CB -0.184 41.905 42.059 0.050 0.000 1.195 54 L HN 0.434 nan 8.230 nan 0.000 0.492 55 E N -0.209 120.024 120.200 0.054 0.000 2.130 55 E HA -0.225 4.125 4.350 0.000 0.000 0.196 55 E C 1.561 178.159 176.600 -0.005 0.000 0.998 55 E CA 2.038 58.441 56.400 0.005 0.000 0.806 55 E CB -0.641 29.048 29.700 -0.019 0.000 0.738 55 E HN 0.338 nan 8.360 nan 0.000 0.459 56 T N 0.224 114.777 114.554 -0.001 0.000 2.777 56 T HA -0.132 4.218 4.350 0.000 0.000 0.266 56 T C 1.448 176.079 174.700 -0.115 0.000 1.040 56 T CA 1.362 63.415 62.100 -0.077 0.000 1.141 56 T CB -0.456 68.330 68.868 -0.137 0.000 0.868 56 T HN 0.261 nan 8.240 nan 0.000 0.444 57 Y N 1.124 121.377 120.300 -0.077 0.000 2.274 57 Y HA -0.028 4.521 4.550 -0.000 0.000 0.290 57 Y C 2.272 178.101 175.900 -0.117 0.000 1.145 57 Y CA 0.676 58.708 58.100 -0.113 0.000 1.203 57 Y CB -0.453 37.865 38.460 -0.237 0.000 0.984 57 Y HN 0.208 nan 8.280 nan 0.000 0.533 58 I N -0.404 120.178 120.570 0.020 0.000 2.193 58 I HA -0.293 3.877 4.170 0.000 0.000 0.240 58 I C 2.181 178.288 176.117 -0.016 0.000 1.084 58 I CA 1.292 62.583 61.300 -0.016 0.000 1.365 58 I CB -0.828 37.151 38.000 -0.034 0.000 1.064 58 I HN 0.294 nan 8.210 nan 0.000 0.410 59 Q N 0.617 120.402 119.800 -0.025 0.000 2.133 59 Q HA -0.251 4.089 4.340 0.000 0.000 0.208 59 Q C 1.731 177.715 176.000 -0.028 0.000 0.991 59 Q CA 1.329 57.115 55.803 -0.028 0.000 0.867 59 Q CB -0.242 28.475 28.738 -0.036 0.000 0.911 59 Q HN 0.508 nan 8.270 nan 0.000 0.417 60 Q N 0.499 120.277 119.800 -0.037 0.000 2.373 60 Q HA 0.013 4.353 4.340 0.000 0.000 0.206 60 Q C -0.236 175.758 176.000 -0.010 0.000 0.942 60 Q CA 0.273 56.055 55.803 -0.035 0.000 0.953 60 Q CB 0.346 29.042 28.738 -0.070 0.000 1.022 60 Q HN 0.151 nan 8.270 nan 0.000 0.502 61 K N -0.034 120.365 120.400 -0.003 0.000 3.071 61 K HA -0.183 4.137 4.320 0.000 0.000 0.265 61 K C 0.729 177.344 176.600 0.024 0.000 1.060 61 K CA 0.479 56.769 56.287 0.006 0.000 0.767 61 K CB -0.872 31.629 32.500 0.001 0.000 1.241 61 K HN 0.056 nan 8.250 nan 0.000 0.486 62 K N -0.813 119.618 120.400 0.052 0.000 2.168 62 K HA 0.183 4.503 4.320 0.000 0.000 0.201 62 K C 0.392 177.029 176.600 0.062 0.000 1.049 62 K CA 0.606 56.951 56.287 0.097 0.000 0.974 62 K CB 0.614 33.253 32.500 0.231 0.000 0.792 62 K HN 0.043 nan 8.250 nan 0.000 0.463 63 V N 3.122 123.050 119.914 0.024 0.000 2.318 63 V HA 0.107 4.227 4.120 0.000 0.000 0.271 63 V C 0.949 177.025 176.094 -0.029 0.000 1.030 63 V CA 0.084 62.359 62.300 -0.042 0.000 0.844 63 V CB 0.917 32.643 31.823 -0.161 0.000 1.015 63 V HN 0.423 nan 8.190 nan 0.000 0.460 64 T N 0.217 114.762 114.554 -0.015 0.000 2.954 64 T HA 0.219 4.569 4.350 0.000 0.000 0.252 64 T C 0.478 175.171 174.700 -0.011 0.000 0.983 64 T CA 0.094 62.187 62.100 -0.011 0.000 0.941 64 T CB 0.312 69.178 68.868 -0.003 0.000 1.141 64 T HN 0.619 nan 8.240 nan 0.000 0.500 65 N N 0.271 118.965 118.700 -0.010 0.000 3.316 65 N HA 0.323 5.063 4.740 0.000 0.000 0.300 65 N C 0.478 175.983 175.510 -0.009 0.000 1.567 65 N CA -1.013 52.032 53.050 -0.008 0.000 0.821 65 N CB 1.373 39.857 38.487 -0.005 0.000 1.748 65 N HN -0.028 nan 8.380 nan 0.000 0.603 66 K N -0.201 120.195 120.400 -0.008 0.000 2.063 66 K HA -0.152 4.168 4.320 0.000 0.000 0.208 66 K C 0.781 177.376 176.600 -0.008 0.000 1.048 66 K CA 1.806 58.088 56.287 -0.008 0.000 0.928 66 K CB -0.115 32.380 32.500 -0.009 0.000 0.713 66 K HN 0.513 nan 8.250 nan 0.000 0.442 67 E N 0.553 120.749 120.200 -0.007 0.000 2.031 67 E HA -0.157 4.193 4.350 0.000 0.000 0.193 67 E C 2.068 178.668 176.600 -0.001 0.000 0.994 67 E CA 1.949 58.345 56.400 -0.007 0.000 0.800 67 E CB -0.188 29.509 29.700 -0.005 0.000 0.752 67 E HN 0.485 nan 8.360 nan 0.000 0.447 68 S N 0.288 115.990 115.700 0.003 0.000 2.423 68 S HA -0.006 4.464 4.470 0.000 0.000 0.231 68 S C 2.139 176.750 174.600 0.018 0.000 1.014 68 S CA 0.777 58.983 58.200 0.010 0.000 0.965 68 S CB -0.198 63.007 63.200 0.008 0.000 0.785 68 S HN 0.268 nan 8.310 nan 0.000 0.495 69 A N 2.014 124.840 122.820 0.010 0.000 1.873 69 A HA 0.125 4.445 4.320 0.000 0.000 0.215 69 A C 2.184 179.804 177.584 0.059 0.000 1.186 69 A CA 1.407 53.463 52.037 0.032 0.000 0.616 69 A CB -0.926 18.078 19.000 0.008 0.000 0.823 69 A HN 0.503 nan 8.150 nan 0.000 0.442 70 L N -0.016 121.215 121.223 0.013 0.000 1.989 70 L HA -0.194 4.146 4.340 0.000 0.000 0.211 70 L C 2.261 179.119 176.870 -0.019 0.000 1.071 70 L CA 2.492 57.323 54.840 -0.016 0.000 0.749 70 L CB -0.680 41.360 42.059 -0.033 0.000 0.890 70 L HN 0.352 nan 8.230 nan 0.000 0.431 71 E N -0.999 119.199 120.200 -0.004 0.000 2.058 71 E HA -0.303 4.047 4.350 0.000 0.000 0.194 71 E C 2.151 178.739 176.600 -0.020 0.000 0.997 71 E CA 1.913 58.306 56.400 -0.012 0.000 0.801 71 E CB -0.824 28.878 29.700 0.002 0.000 0.746 71 E HN 0.738 nan 8.360 nan 0.000 0.450 72 Y N 1.144 121.367 120.300 -0.129 0.000 2.181 72 Y HA -0.181 4.368 4.550 -0.000 0.000 0.288 72 Y C 2.176 177.980 175.900 -0.159 0.000 1.146 72 Y CA 1.395 59.374 58.100 -0.201 0.000 1.164 72 Y CB -0.296 37.996 38.460 -0.279 0.000 0.982 72 Y HN -0.050 nan 8.280 nan 0.000 0.515 73 L N 0.263 121.380 121.223 -0.177 0.000 2.005 73 L HA -0.224 4.116 4.340 0.000 0.000 0.207 73 L C 2.539 179.264 176.870 -0.242 0.000 1.072 73 L CA 1.773 56.458 54.840 -0.258 0.000 0.744 73 L CB -0.568 41.436 42.059 -0.091 0.000 0.895 73 L HN 0.120 nan 8.230 nan 0.000 0.433 74 K N 0.006 120.314 120.400 -0.154 0.000 2.044 74 K HA -0.229 4.091 4.320 0.000 0.000 0.210 74 K C 2.193 178.726 176.600 -0.112 0.000 1.049 74 K CA 1.648 57.869 56.287 -0.111 0.000 0.927 74 K CB -0.349 32.102 32.500 -0.081 0.000 0.713 74 K HN 0.325 nan 8.250 nan 0.000 0.443 75 A N 1.458 124.188 122.820 -0.151 0.000 1.902 75 A HA -0.235 4.085 4.320 0.000 0.000 0.217 75 A C 1.945 179.432 177.584 -0.162 0.000 1.181 75 A CA 2.016 53.973 52.037 -0.133 0.000 0.623 75 A CB -0.679 18.236 19.000 -0.142 0.000 0.818 75 A HN 0.334 nan 8.150 nan 0.000 0.443 76 N N -0.100 118.406 118.700 -0.323 0.000 2.106 76 N HA -0.064 4.676 4.740 0.000 0.000 0.188 76 N C 1.586 177.038 175.510 -0.098 0.000 1.029 76 N CA 1.510 54.388 53.050 -0.287 0.000 0.848 76 N CB -0.368 37.788 38.487 -0.552 0.000 1.007 76 N HN 0.437 nan 8.380 nan 0.000 0.423 77 L N -0.198 120.957 121.223 -0.113 0.000 2.079 77 L HA -0.150 4.190 4.340 0.000 0.000 0.210 77 L C 1.836 178.790 176.870 0.141 0.000 1.081 77 L CA 1.524 56.384 54.840 0.033 0.000 0.752 77 L CB -0.497 41.566 42.059 0.007 0.000 0.896 77 L HN 0.344 nan 8.230 nan 0.000 0.433 78 S N -2.296 113.447 115.700 0.072 0.000 2.634 78 S HA 0.068 4.538 4.470 0.000 0.000 0.221 78 S C 1.178 175.885 174.600 0.178 0.000 0.952 78 S CA 0.096 58.355 58.200 0.098 0.000 0.930 78 S CB 0.139 63.377 63.200 0.062 0.000 0.780 78 S HN 0.484 nan 8.310 nan 0.000 0.498 79 S N 1.342 117.142 115.700 0.167 0.000 3.200 79 S HA 0.219 4.689 4.470 0.000 0.000 0.173 79 S C 1.659 176.418 174.600 0.264 0.000 0.768 79 S CA 0.263 58.590 58.200 0.211 0.000 1.018 79 S CB -0.644 62.610 63.200 0.090 0.000 0.769 79 S HN 0.319 nan 8.310 nan 0.000 0.736 80 Q N -0.250 119.656 119.800 0.177 0.000 2.170 80 Q HA -0.051 4.289 4.340 0.000 0.000 0.203 80 Q C 1.899 178.014 176.000 0.192 0.000 0.976 80 Q CA 1.623 57.531 55.803 0.174 0.000 0.858 80 Q CB -0.426 28.397 28.738 0.142 0.000 0.907 80 Q HN 0.624 nan 8.270 nan 0.000 0.433 81 F N 0.116 120.096 119.950 0.051 0.000 2.186 81 F HA -0.154 4.373 4.527 -0.000 0.000 0.299 81 F C 1.657 177.456 175.800 -0.002 0.000 1.090 81 F CA 1.036 59.047 58.000 0.019 0.000 1.307 81 F CB -0.234 38.741 39.000 -0.041 0.000 1.019 81 F HN 0.247 nan 8.300 nan 0.000 0.489 82 L N -0.318 120.910 121.223 0.008 0.000 1.988 82 L HA -0.173 4.167 4.340 0.000 0.000 0.207 82 L C 1.876 178.596 176.870 -0.249 0.000 1.071 82 L CA 2.008 56.733 54.840 -0.191 0.000 0.744 82 L CB -1.508 40.433 42.059 -0.198 0.000 0.893 82 L HN 0.181 nan 8.230 nan 0.000 0.433 83 Y N -0.812 119.452 120.300 -0.059 0.000 2.571 83 Y HA -0.057 4.494 4.550 0.002 0.000 0.294 83 Y C 2.045 177.918 175.900 -0.046 0.000 1.141 83 Y CA 1.196 59.273 58.100 -0.038 0.000 1.308 83 Y CB -0.294 38.168 38.460 0.004 0.000 1.002 83 Y HN 0.264 nan 8.280 nan 0.000 0.551 84 T N -1.880 112.697 114.554 0.039 0.000 3.286 84 T HA 0.067 4.417 4.350 0.000 0.000 0.237 84 T C 0.654 175.278 174.700 -0.126 0.000 0.969 84 T CA -0.193 61.900 62.100 -0.012 0.000 1.298 84 T CB 0.168 69.052 68.868 0.026 0.000 1.053 84 T HN 0.020 nan 8.240 nan 0.000 0.402 88 S N 0.323 115.938 115.700 -0.143 0.000 2.382 88 S HA -0.163 4.307 4.470 0.000 0.000 0.228 88 S C 1.903 176.432 174.600 -0.118 0.000 1.027 88 S CA 1.566 59.704 58.200 -0.103 0.000 0.991 88 S CB -0.870 62.277 63.200 -0.089 0.000 0.823 88 S HN 0.496 nan 8.310 nan 0.000 0.469 89 L N 1.202 122.302 121.223 -0.204 0.000 2.012 89 L HA -0.117 4.223 4.340 0.000 0.000 0.210 89 L C 2.909 179.728 176.870 -0.086 0.000 1.073 89 L CA 1.881 56.603 54.840 -0.197 0.000 0.748 89 L CB -0.423 41.405 42.059 -0.386 0.000 0.891 89 L HN 0.289 nan 8.230 nan 0.000 0.431 90 K N 0.090 120.419 120.400 -0.119 0.000 2.063 90 K HA -0.195 4.125 4.320 0.000 0.000 0.208 90 K C 2.075 178.680 176.600 0.008 0.000 1.048 90 K CA 1.704 57.944 56.287 -0.078 0.000 0.928 90 K CB -0.261 32.169 32.500 -0.117 0.000 0.713 90 K HN 0.407 nan 8.250 nan 0.000 0.442 91 L N 0.556 121.772 121.223 -0.011 0.000 2.056 91 L HA -0.150 4.190 4.340 0.000 0.000 0.207 91 L C 2.621 179.509 176.870 0.029 0.000 1.078 91 L CA 1.827 56.674 54.840 0.012 0.000 0.749 91 L CB -0.793 41.267 42.059 0.002 0.000 0.901 91 L HN 0.346 nan 8.230 nan 0.000 0.433 92 T N -3.597 110.969 114.554 0.021 0.000 2.942 92 T HA -0.229 4.121 4.350 0.000 0.000 0.265 92 T C 1.808 176.525 174.700 0.028 0.000 1.062 92 T CA 0.708 62.813 62.100 0.009 0.000 1.139 92 T CB -0.556 68.293 68.868 -0.032 0.000 0.883 92 T HN 0.307 nan 8.240 nan 0.000 0.468 93 Y N 2.304 122.565 120.300 -0.065 0.000 2.097 93 Y HA -0.091 4.458 4.550 -0.000 0.000 0.282 93 Y C 2.417 178.272 175.900 -0.075 0.000 1.152 93 Y CA 1.941 59.999 58.100 -0.069 0.000 1.136 93 Y CB -0.383 38.033 38.460 -0.072 0.000 0.975 93 Y HN 0.283 nan 8.280 nan 0.000 0.498 94 E N -0.624 119.697 120.200 0.201 0.000 2.058 94 E HA -0.203 4.147 4.350 0.000 0.000 0.194 94 E C 2.333 178.906 176.600 -0.044 0.000 0.997 94 E CA 1.588 58.040 56.400 0.086 0.000 0.801 94 E CB -0.267 29.486 29.700 0.087 0.000 0.746 94 E HN 0.363 nan 8.360 nan 0.000 0.450 95 S N 0.337 116.019 115.700 -0.029 0.000 2.402 95 S HA -0.119 4.351 4.470 0.000 0.000 0.229 95 S C 2.003 176.529 174.600 -0.123 0.000 1.021 95 S CA 0.800 58.975 58.200 -0.041 0.000 0.974 95 S CB -0.086 63.125 63.200 0.017 0.000 0.800 95 S HN 0.375 nan 8.310 nan 0.000 0.484 96 A N 1.388 124.106 122.820 -0.170 0.000 1.930 96 A HA 0.033 4.353 4.320 0.000 0.000 0.217 96 A C 2.023 179.255 177.584 -0.587 0.000 1.175 96 A CA 0.980 52.799 52.037 -0.363 0.000 0.627 96 A CB -0.608 18.273 19.000 -0.197 0.000 0.815 96 A HN 0.465 nan 8.150 nan 0.000 0.443 97 L N -0.924 120.043 121.223 -0.427 0.000 2.141 97 L HA -0.203 4.137 4.340 0.000 0.000 0.209 97 L C 2.349 179.036 176.870 -0.305 0.000 1.094 97 L CA 1.244 55.863 54.840 -0.368 0.000 0.763 97 L CB -0.421 41.469 42.059 -0.282 0.000 0.908 97 L HN 0.512 nan 8.230 nan 0.000 0.437 98 Q N -0.363 119.281 119.800 -0.260 0.000 2.403 98 Q HA -0.004 4.336 4.340 0.000 0.000 0.203 98 Q C -0.072 175.789 176.000 -0.232 0.000 0.932 98 Q CA -0.140 55.551 55.803 -0.188 0.000 0.945 98 Q CB 0.300 28.974 28.738 -0.106 0.000 1.045 98 Q HN 0.369 nan 8.270 nan 0.000 0.511 99 Q N 1.033 120.546 119.800 -0.479 0.000 2.434 99 Q HA -0.207 4.133 4.340 0.000 0.000 0.299 99 Q C -0.676 175.316 176.000 -0.013 0.000 1.286 99 Q CA 0.517 55.946 55.803 -0.624 0.000 0.872 99 Q CB -1.262 27.253 28.738 -0.372 0.000 1.193 99 Q HN 0.260 nan 8.270 nan 0.000 0.466 100 D N 0.572 120.988 120.400 0.026 0.000 2.518 100 D HA 0.137 4.777 4.640 0.000 0.000 0.230 100 D C 0.507 176.943 176.300 0.227 0.000 1.138 100 D CA -0.342 53.730 54.000 0.119 0.000 0.964 100 D CB 0.706 41.531 40.800 0.041 0.000 1.011 100 D HN 0.204 nan 8.370 nan 0.000 0.517 101 L N 4.136 125.536 121.223 0.296 0.000 2.093 101 L HA -0.043 4.297 4.340 0.000 0.000 0.208 101 L C 2.117 179.056 176.870 0.115 0.000 1.085 101 L CA 1.711 56.671 54.840 0.201 0.000 0.755 101 L CB -0.428 41.670 42.059 0.064 0.000 0.904 101 L HN 0.276 nan 8.230 nan 0.000 0.435 102 K N -0.463 119.991 120.400 0.089 0.000 2.032 102 K HA -0.237 4.083 4.320 0.000 0.000 0.209 102 K C 2.189 178.824 176.600 0.059 0.000 1.048 102 K CA 1.700 58.022 56.287 0.058 0.000 0.927 102 K CB -0.093 32.433 32.500 0.045 0.000 0.712 102 K HN 0.285 nan 8.250 nan 0.000 0.441 103 K N 0.365 120.803 120.400 0.064 0.000 2.147 103 K HA -0.093 4.228 4.320 0.000 0.000 0.205 103 K C 2.122 178.757 176.600 0.060 0.000 1.049 103 K CA 1.308 57.627 56.287 0.052 0.000 0.936 103 K CB -0.090 32.435 32.500 0.042 0.000 0.722 103 K HN 0.243 nan 8.250 nan 0.000 0.446 104 I N 1.039 121.660 120.570 0.085 0.000 2.202 104 I HA -0.294 3.876 4.170 0.000 0.000 0.242 104 I C 2.132 178.310 176.117 0.101 0.000 1.091 104 I CA 1.185 62.538 61.300 0.088 0.000 1.368 104 I CB -0.223 37.839 38.000 0.105 0.000 1.058 104 I HN 0.097 nan 8.210 nan 0.000 0.410 105 L N 0.369 121.652 121.223 0.101 0.000 2.141 105 L HA -0.107 4.233 4.340 0.000 0.000 0.209 105 L C 2.665 179.566 176.870 0.052 0.000 1.094 105 L CA 1.338 56.224 54.840 0.077 0.000 0.763 105 L CB -1.098 40.990 42.059 0.048 0.000 0.908 105 L HN 0.317 nan 8.230 nan 0.000 0.437 106 G N -0.273 108.554 108.800 0.045 0.000 2.418 106 G HA2 -0.198 3.762 3.960 0.000 0.000 0.217 106 G HA3 -0.198 3.762 3.960 0.000 0.000 0.217 106 G C 1.598 176.517 174.900 0.032 0.000 1.158 106 G CA 0.902 46.022 45.100 0.033 0.000 0.771 106 G HN 0.183 nan 8.290 nan 0.000 0.545 107 V N 0.752 120.689 119.914 0.038 0.000 2.343 107 V HA -0.169 3.951 4.120 0.000 0.000 0.247 107 V C 2.676 178.790 176.094 0.034 0.000 1.051 107 V CA 2.211 64.530 62.300 0.032 0.000 1.036 107 V CB -0.471 31.369 31.823 0.028 0.000 0.654 107 V HN 0.479 nan 8.190 nan 0.000 0.451 108 E N -0.324 119.905 120.200 0.049 0.000 2.150 108 E HA -0.247 4.103 4.350 0.000 0.000 0.193 108 E C 2.220 178.841 176.600 0.035 0.000 0.985 108 E CA 1.153 57.584 56.400 0.051 0.000 0.814 108 E CB -0.058 29.691 29.700 0.080 0.000 0.752 108 E HN 0.711 nan 8.360 nan 0.000 0.466 109 E N 0.807 121.026 120.200 0.031 0.000 2.051 109 E HA -0.175 4.175 4.350 0.000 0.000 0.192 109 E C 2.129 178.741 176.600 0.019 0.000 0.991 109 E CA 1.124 57.537 56.400 0.021 0.000 0.799 109 E CB 0.151 29.861 29.700 0.018 0.000 0.748 109 E HN 0.020 nan 8.360 nan 0.000 0.449 110 V N 1.568 121.494 119.914 0.020 0.000 2.332 110 V HA -0.233 3.887 4.120 0.000 0.000 0.248 110 V C 1.815 177.920 176.094 0.019 0.000 1.055 110 V CA 1.356 63.667 62.300 0.018 0.000 1.038 110 V CB -0.427 31.407 31.823 0.019 0.000 0.651 110 V HN 0.236 nan 8.190 nan 0.000 0.450 114 S N -0.685 115.024 115.700 0.015 0.000 2.539 114 S HA 0.184 4.654 4.470 0.000 0.000 0.221 114 S C 0.573 175.185 174.600 0.019 0.000 0.987 114 S CA 0.098 58.308 58.200 0.017 0.000 0.929 114 S CB 0.712 63.924 63.200 0.020 0.000 0.832 114 S HN 0.143 nan 8.310 nan 0.000 0.492 115 T N 3.345 117.908 114.554 0.016 0.000 2.743 115 T HA 0.532 4.882 4.350 0.000 0.000 0.292 115 T C -0.190 174.518 174.700 0.014 0.000 0.972 115 T CA -0.374 61.733 62.100 0.013 0.000 0.967 115 T CB 1.094 69.965 68.868 0.004 0.000 0.926 115 T HN 0.285 nan 8.240 nan 0.000 0.459 116 S N 3.547 119.260 115.700 0.021 0.000 2.599 116 S HA 0.843 5.313 4.470 0.000 0.000 0.287 116 S C -2.863 171.760 174.600 0.039 0.000 1.105 116 S CA -1.486 56.731 58.200 0.028 0.000 0.899 116 S CB 1.047 64.266 63.200 0.032 0.000 1.100 116 S HN 0.361 nan 8.310 nan 0.000 0.482 120 L N 1.497 122.737 121.223 0.029 0.000 2.217 120 L HA 0.166 4.506 4.340 0.000 0.000 0.211 120 L C 2.011 178.808 176.870 -0.122 0.000 1.107 120 L CA 1.734 56.470 54.840 -0.172 0.000 0.783 120 L CB -0.040 41.886 42.059 -0.222 0.000 0.919 120 L HN 0.061 nan 8.230 nan 0.000 0.442 121 R N -0.311 120.165 120.500 -0.041 0.000 2.193 121 R HA -0.021 4.319 4.340 0.000 0.000 0.213 121 R C 1.900 178.196 176.300 -0.008 0.000 1.055 121 R CA 1.191 57.278 56.100 -0.022 0.000 0.995 121 R CB -0.228 30.072 30.300 -0.001 0.000 0.893 121 R HN 0.493 nan 8.270 nan 0.000 0.459 122 L N -0.135 121.090 121.223 0.003 0.000 2.168 122 L HA 0.079 4.419 4.340 0.000 0.000 0.203 122 L C 2.673 179.554 176.870 0.019 0.000 1.078 122 L CA 0.877 55.727 54.840 0.018 0.000 0.780 122 L CB -0.478 41.600 42.059 0.033 0.000 0.939 122 L HN 0.129 nan 8.230 nan 0.000 0.451 123 A N 0.761 123.586 122.820 0.007 0.000 1.877 123 A HA -0.246 4.074 4.320 0.000 0.000 0.216 123 A C 1.971 179.551 177.584 -0.007 0.000 1.186 123 A CA 2.215 54.257 52.037 0.010 0.000 0.620 123 A CB -0.886 18.103 19.000 -0.018 0.000 0.822 123 A HN 0.504 nan 8.150 nan 0.000 0.443 124 N N -0.870 117.803 118.700 -0.045 0.000 2.120 124 N HA -0.224 4.516 4.740 0.000 0.000 0.188 124 N C 2.097 177.627 175.510 0.033 0.000 1.024 124 N CA 1.288 54.329 53.050 -0.015 0.000 0.852 124 N CB -0.181 38.285 38.487 -0.036 0.000 1.003 124 N HN 0.703 nan 8.380 nan 0.000 0.424 125 Q N 1.708 121.524 119.800 0.027 0.000 2.061 125 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 125 Q C 2.079 178.112 176.000 0.055 0.000 0.984 125 Q CA 1.497 57.325 55.803 0.041 0.000 0.846 125 Q CB 0.042 28.797 28.738 0.028 0.000 0.902 125 Q HN 0.224 nan 8.270 nan 0.000 0.421 126 K N 0.044 120.473 120.400 0.048 0.000 2.009 126 K HA -0.219 4.101 4.320 0.000 0.000 0.210 126 K C 2.190 178.835 176.600 0.075 0.000 1.049 126 K CA 1.447 57.767 56.287 0.054 0.000 0.929 126 K CB -0.295 32.234 32.500 0.048 0.000 0.714 126 K HN 0.238 nan 8.250 nan 0.000 0.440 127 L N 0.823 122.096 121.223 0.083 0.000 2.043 127 L HA -0.133 4.207 4.340 0.000 0.000 0.212 127 L C 2.195 179.157 176.870 0.154 0.000 1.075 127 L CA 2.374 57.279 54.840 0.108 0.000 0.752 127 L CB -0.969 41.160 42.059 0.116 0.000 0.891 127 L HN 0.357 nan 8.230 nan 0.000 0.432 128 G N -1.177 107.720 108.800 0.162 0.000 2.402 128 G HA2 -0.317 3.643 3.960 0.000 0.000 0.216 128 G HA3 -0.317 3.643 3.960 0.000 0.000 0.216 128 G C 1.502 176.545 174.900 0.239 0.000 1.162 128 G CA 0.686 45.917 45.100 0.219 0.000 0.777 128 G HN 0.564 nan 8.290 nan 0.000 0.539 129 N N 0.336 119.127 118.700 0.151 0.000 2.188 129 N HA -0.101 4.639 4.740 0.000 0.000 0.184 129 N C 2.206 177.792 175.510 0.127 0.000 1.018 129 N CA 0.444 53.564 53.050 0.117 0.000 0.858 129 N CB -0.090 38.434 38.487 0.061 0.000 0.989 129 N HN 0.083 nan 8.380 nan 0.000 0.426 130 R N 0.167 120.741 120.500 0.123 0.000 2.092 130 R HA -0.089 4.251 4.340 0.000 0.000 0.231 130 R C 2.002 178.369 176.300 0.112 0.000 1.119 130 R CA 0.492 56.639 56.100 0.078 0.000 0.970 130 R CB -1.108 29.221 30.300 0.049 0.000 0.864 130 R HN 0.334 nan 8.270 nan 0.000 0.440 131 F N 1.564 121.568 119.950 0.089 0.000 2.102 131 F HA -0.144 4.383 4.527 0.001 0.000 0.298 131 F C 2.171 178.114 175.800 0.239 0.000 1.105 131 F CA 1.399 59.515 58.000 0.193 0.000 1.239 131 F CB -0.156 39.003 39.000 0.264 0.000 0.991 131 F HN -0.158 nan 8.300 nan 0.000 0.474 132 I N 0.129 120.912 120.570 0.355 0.000 2.252 132 I HA -0.285 3.885 4.170 0.000 0.000 0.245 132 I C 2.276 178.482 176.117 0.148 0.000 1.102 132 I CA 0.991 62.482 61.300 0.318 0.000 1.385 132 I CB -0.502 37.677 38.000 0.299 0.000 1.064 132 I HN 0.049 nan 8.210 nan 0.000 0.414 133 K N 0.515 120.963 120.400 0.080 0.000 2.026 133 K HA -0.092 4.228 4.320 0.000 0.000 0.208 133 K C 2.125 178.707 176.600 -0.030 0.000 1.048 133 K CA 1.613 57.916 56.287 0.026 0.000 0.929 133 K CB -1.003 31.502 32.500 0.007 0.000 0.713 133 K HN 0.277 nan 8.250 nan 0.000 0.439 134 T N 2.668 117.156 114.554 -0.110 0.000 2.699 134 T HA -0.123 4.227 4.350 0.000 0.000 0.268 134 T C 2.054 176.675 174.700 -0.130 0.000 1.036 134 T CA 1.162 63.126 62.100 -0.227 0.000 1.147 134 T CB -0.235 68.299 68.868 -0.556 0.000 0.862 134 T HN 0.099 nan 8.240 nan 0.000 0.446 135 L N 0.528 121.696 121.223 -0.091 0.000 2.056 135 L HA -0.128 4.212 4.340 0.000 0.000 0.207 135 L C 2.926 179.811 176.870 0.026 0.000 1.078 135 L CA 1.395 56.216 54.840 -0.030 0.000 0.749 135 L CB -0.531 41.472 42.059 -0.093 0.000 0.901 135 L HN 0.311 nan 8.230 nan 0.000 0.433 136 Q N -0.070 119.765 119.800 0.059 0.000 2.224 136 Q HA -0.038 4.302 4.340 0.000 0.000 0.203 136 Q C 1.188 177.212 176.000 0.040 0.000 0.970 136 Q CA 0.635 56.484 55.803 0.076 0.000 0.865 136 Q CB -0.138 28.657 28.738 0.095 0.000 0.922 136 Q HN 0.527 nan 8.270 nan 0.000 0.445 140 E N 0.269 120.525 120.200 0.094 0.000 2.511 140 E HA 0.061 4.411 4.350 0.000 0.000 0.196 140 E C -0.442 176.298 176.600 0.235 0.000 1.066 140 E CA 0.096 56.594 56.400 0.163 0.000 0.871 140 E CB 0.356 30.167 29.700 0.186 0.000 0.863 140 E HN 0.233 nan 8.360 nan 0.000 0.520 141 L N 1.508 122.804 121.223 0.122 0.000 2.272 141 L HA 0.276 4.616 4.340 0.000 0.000 0.289 141 L C -0.530 176.368 176.870 0.047 0.000 1.032 141 L CA -0.314 54.561 54.840 0.059 0.000 0.810 141 L CB 1.178 43.260 42.059 0.038 0.000 1.205 141 L HN -0.240 nan 8.230 nan 0.000 0.422 145 E N -0.104 120.186 120.200 0.149 0.000 2.033 145 E HA -0.154 4.196 4.350 0.000 0.000 0.199 145 E C 2.037 178.746 176.600 0.181 0.000 1.011 145 E CA 1.565 58.051 56.400 0.143 0.000 0.815 145 E CB -0.173 29.598 29.700 0.119 0.000 0.755 145 E HN 0.443 nan 8.360 nan 0.000 0.451 146 F N 0.843 120.847 119.950 0.089 0.000 2.095 146 F HA -0.231 4.295 4.527 -0.000 0.000 0.298 146 F C 2.315 178.205 175.800 0.150 0.000 1.104 146 F CA 1.449 59.503 58.000 0.089 0.000 1.232 146 F CB -0.461 38.570 39.000 0.052 0.000 0.987 146 F HN -0.019 nan 8.300 nan 0.000 0.475 147 F N 1.325 121.377 119.950 0.170 0.000 2.171 147 F HA -0.248 4.279 4.527 0.000 0.000 0.300 147 F C 2.214 178.077 175.800 0.106 0.000 1.090 147 F CA 1.872 59.962 58.000 0.149 0.000 1.293 147 F CB -0.592 38.524 39.000 0.193 0.000 1.013 147 F HN -0.037 nan 8.300 nan 0.000 0.486 148 N N 0.846 119.677 118.700 0.218 0.000 2.120 148 N HA -0.172 4.568 4.740 0.000 0.000 0.188 148 N C 2.051 177.515 175.510 -0.076 0.000 1.024 148 N CA 1.461 54.567 53.050 0.094 0.000 0.852 148 N CB -0.810 37.744 38.487 0.113 0.000 1.003 148 N HN 0.422 nan 8.380 nan 0.000 0.424 149 A N 0.674 123.422 122.820 -0.121 0.000 1.898 149 A HA -0.176 4.144 4.320 0.000 0.000 0.216 149 A C 2.151 179.570 177.584 -0.275 0.000 1.181 149 A CA 1.073 52.999 52.037 -0.186 0.000 0.620 149 A CB -0.994 17.889 19.000 -0.194 0.000 0.819 149 A HN 0.430 nan 8.150 nan 0.000 0.442 150 Y N 0.832 120.814 120.300 -0.529 0.000 2.165 150 Y HA -0.124 4.426 4.550 -0.000 0.000 0.286 150 Y C 2.518 178.186 175.900 -0.386 0.000 1.155 150 Y CA 1.356 59.152 58.100 -0.505 0.000 1.164 150 Y CB -0.597 37.496 38.460 -0.611 0.000 0.978 150 Y HN 0.285 nan 8.280 nan 0.000 0.513 151 A N 0.396 122.846 122.820 -0.617 0.000 1.933 151 A HA -0.196 4.124 4.320 0.000 0.000 0.218 151 A C 2.077 179.445 177.584 -0.360 0.000 1.175 151 A CA 1.751 53.460 52.037 -0.547 0.000 0.628 151 A CB -0.554 18.276 19.000 -0.282 0.000 0.814 151 A HN 0.614 nan 8.150 nan 0.000 0.444 152 Q N -0.425 119.218 119.800 -0.262 0.000 2.172 152 Q HA -0.046 4.294 4.340 0.000 0.000 0.200 152 Q C 1.535 177.422 176.000 -0.189 0.000 0.964 152 Q CA 1.339 57.037 55.803 -0.175 0.000 0.855 152 Q CB -0.120 28.547 28.738 -0.119 0.000 0.918 152 Q HN 0.693 nan 8.270 nan 0.000 0.444 153 K N -0.119 120.133 120.400 -0.246 0.000 2.354 153 K HA 0.080 4.400 4.320 0.000 0.000 0.194 153 K C 0.776 177.242 176.600 -0.223 0.000 1.045 153 K CA -0.031 56.140 56.287 -0.194 0.000 1.026 153 K CB 0.581 32.992 32.500 -0.148 0.000 0.866 153 K HN -0.018 nan 8.250 nan 0.000 0.530 154 T N 0.927 115.248 114.554 -0.387 0.000 2.940 154 T HA 0.023 4.373 4.350 0.000 0.000 0.309 154 T C 0.758 175.345 174.700 -0.188 0.000 1.056 154 T CA 0.624 62.511 62.100 -0.353 0.000 1.137 154 T CB 0.628 69.093 68.868 -0.672 0.000 0.976 154 T HN 0.124 nan 8.240 nan 0.000 0.547 155 K N 2.096 122.434 120.400 -0.102 0.000 2.403 155 K HA 0.174 4.494 4.320 0.000 0.000 0.199 155 K C -0.073 176.509 176.600 -0.030 0.000 1.199 155 K CA -0.026 56.225 56.287 -0.060 0.000 0.924 155 K CB 0.717 33.193 32.500 -0.039 0.000 1.137 155 K HN 0.530 nan 8.250 nan 0.000 0.510 156 D N 2.861 123.254 120.400 -0.011 0.000 2.607 156 D HA 0.176 4.816 4.640 0.000 0.000 0.318 156 D C -2.619 173.705 176.300 0.041 0.000 1.212 156 D CA -1.145 52.863 54.000 0.014 0.000 0.861 156 D CB 1.496 42.307 40.800 0.017 0.000 1.064 156 D HN 0.074 nan 8.370 nan 0.000 0.500 157 P HA 0.040 nan 4.420 nan 0.000 0.272 157 P C 0.073 177.445 177.300 0.120 0.000 1.223 157 P CA 0.037 63.206 63.100 0.115 0.000 0.784 157 P CB 1.304 33.068 31.700 0.106 0.000 0.923 158 T N -2.996 111.642 114.554 0.142 0.000 2.916 158 T HA 0.213 4.563 4.350 0.000 0.000 0.292 158 T C 1.123 175.921 174.700 0.164 0.000 1.064 158 T CA -0.525 61.650 62.100 0.124 0.000 1.011 158 T CB 1.157 70.067 68.868 0.070 0.000 1.152 158 T HN 0.550 nan 8.240 nan 0.000 0.510 159 H N 0.771 119.859 119.070 0.030 0.000 2.289 159 H HA -0.138 4.418 4.556 0.000 0.000 0.296 159 H C 2.279 177.513 175.328 -0.157 0.000 1.091 159 H CA 1.717 57.733 56.048 -0.053 0.000 1.274 159 H CB -0.317 29.452 29.762 0.012 0.000 1.364 159 H HN 0.780 nan 8.280 nan 0.000 0.490 160 A N 0.120 122.831 122.820 -0.182 0.000 1.908 160 A HA -0.210 4.110 4.320 0.000 0.000 0.218 160 A C 2.617 180.060 177.584 -0.235 0.000 1.181 160 A CA 2.458 54.210 52.037 -0.475 0.000 0.627 160 A CB -1.130 17.591 19.000 -0.465 0.000 0.818 160 A HN 0.747 nan 8.150 nan 0.000 0.445 161 T N -3.129 111.378 114.554 -0.077 0.000 2.812 161 T HA -0.077 4.273 4.350 0.000 0.000 0.264 161 T C 2.029 176.753 174.700 0.039 0.000 1.042 161 T CA 1.653 63.746 62.100 -0.012 0.000 1.140 161 T CB -0.640 68.252 68.868 0.040 0.000 0.870 161 T HN 0.282 nan 8.240 nan 0.000 0.445 162 S N 0.874 116.666 115.700 0.154 0.000 2.370 162 S HA -0.074 4.396 4.470 0.000 0.000 0.226 162 S C 1.621 176.429 174.600 0.347 0.000 1.033 162 S CA 1.293 59.694 58.200 0.336 0.000 1.011 162 S CB -0.746 62.778 63.200 0.540 0.000 0.852 162 S HN 0.656 nan 8.310 nan 0.000 0.457 163 Y N 2.445 122.662 120.300 -0.137 0.000 2.181 163 Y HA -0.090 4.459 4.550 -0.000 0.000 0.288 163 Y C 2.388 178.399 175.900 0.185 0.000 1.146 163 Y CA 1.271 59.308 58.100 -0.105 0.000 1.164 163 Y CB -0.905 37.281 38.460 -0.457 0.000 0.982 163 Y HN 0.229 nan 8.280 nan 0.000 0.515 164 G N -0.429 108.468 108.800 0.162 0.000 2.446 164 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 164 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 164 G C 1.631 176.602 174.900 0.119 0.000 1.168 164 G CA 1.579 46.766 45.100 0.146 0.000 0.771 164 G HN 0.365 nan 8.290 nan 0.000 0.551 165 V N 0.684 120.644 119.914 0.077 0.000 2.358 165 V HA -0.098 4.022 4.120 0.000 0.000 0.246 165 V C 2.330 178.591 176.094 0.278 0.000 1.047 165 V CA 1.723 64.065 62.300 0.071 0.000 1.035 165 V CB -0.769 30.905 31.823 -0.248 0.000 0.658 165 V HN 0.425 nan 8.190 nan 0.000 0.452 166 F N 2.039 122.150 119.950 0.268 0.000 2.091 166 F HA -0.218 4.309 4.527 -0.000 0.000 0.299 166 F C 2.267 178.007 175.800 -0.100 0.000 1.103 166 F CA 1.862 59.904 58.000 0.070 0.000 1.228 166 F CB -0.542 38.570 39.000 0.187 0.000 0.984 166 F HN 0.063 nan 8.300 nan 0.000 0.477 167 A N 0.713 123.382 122.820 -0.252 0.000 1.873 167 A HA -0.014 4.306 4.320 0.000 0.000 0.215 167 A C 2.427 179.849 177.584 -0.269 0.000 1.186 167 A CA 1.803 53.615 52.037 -0.375 0.000 0.616 167 A CB -1.636 17.316 19.000 -0.081 0.000 0.823 167 A HN 0.585 nan 8.150 nan 0.000 0.442 168 A N -0.719 121.899 122.820 -0.336 0.000 1.930 168 A HA -0.043 4.277 4.320 0.000 0.000 0.217 168 A C 2.406 179.765 177.584 -0.376 0.000 1.175 168 A CA 1.967 53.605 52.037 -0.664 0.000 0.627 168 A CB -0.791 17.583 19.000 -1.044 0.000 0.815 168 A HN 0.434 nan 8.150 nan 0.000 0.443 169 S N -0.354 115.196 115.700 -0.249 0.000 2.399 169 S HA -0.016 4.454 4.470 0.000 0.000 0.231 169 S C 1.488 175.961 174.600 -0.211 0.000 1.022 169 S CA 1.191 59.304 58.200 -0.143 0.000 0.983 169 S CB -0.287 62.928 63.200 0.024 0.000 0.803 169 S HN 0.521 nan 8.310 nan 0.000 0.480 170 L N 0.440 121.460 121.223 -0.338 0.000 2.592 170 L HA 0.239 4.579 4.340 0.000 0.000 0.227 170 L C 1.510 178.240 176.870 -0.234 0.000 1.127 170 L CA 0.286 54.934 54.840 -0.319 0.000 0.884 170 L CB -0.376 41.391 42.059 -0.488 0.000 1.065 170 L HN 0.471 nan 8.230 nan 0.000 0.457 171 G N 1.219 109.891 108.800 -0.212 0.000 2.147 171 G HA2 -0.283 3.677 3.960 0.000 0.000 0.244 171 G HA3 -0.283 3.677 3.960 0.000 0.000 0.244 171 G C 0.214 175.057 174.900 -0.096 0.000 1.005 171 G CA -0.195 44.820 45.100 -0.141 0.000 0.713 171 G HN 0.304 nan 8.290 nan 0.000 0.515 172 I N 0.879 121.382 120.570 -0.113 0.000 2.556 172 I HA 0.139 4.309 4.170 0.000 0.000 0.284 172 I C 1.111 177.265 176.117 0.062 0.000 1.114 172 I CA -0.439 60.825 61.300 -0.060 0.000 1.418 172 I CB 0.850 38.773 38.000 -0.128 0.000 1.394 172 I HN 0.110 nan 8.210 nan 0.000 0.552 173 E N 5.065 125.276 120.200 0.018 0.000 2.414 173 E HA -0.081 4.269 4.350 0.000 0.000 0.263 173 E C 0.635 177.188 176.600 -0.078 0.000 1.000 173 E CA -0.193 56.215 56.400 0.013 0.000 0.914 173 E CB 0.983 30.676 29.700 -0.013 0.000 0.948 173 E HN 0.495 nan 8.360 nan 0.000 0.444 174 L N 6.413 127.495 121.223 -0.236 0.000 2.012 174 L HA -0.203 4.137 4.340 0.000 0.000 0.210 174 L C 2.014 178.708 176.870 -0.294 0.000 1.073 174 L CA 2.018 56.496 54.840 -0.602 0.000 0.748 174 L CB -0.320 41.295 42.059 -0.739 0.000 0.891 174 L HN 0.539 nan 8.230 nan 0.000 0.431 175 K N -0.630 119.671 120.400 -0.165 0.000 2.097 175 K HA -0.228 4.093 4.320 0.000 0.000 0.206 175 K C 2.225 178.812 176.600 -0.022 0.000 1.049 175 K CA 1.625 57.859 56.287 -0.089 0.000 0.933 175 K CB -0.176 32.289 32.500 -0.059 0.000 0.717 175 K HN 0.323 nan 8.250 nan 0.000 0.442 176 K N 0.823 121.226 120.400 0.005 0.000 2.025 176 K HA -0.111 4.209 4.320 0.000 0.000 0.207 176 K C 2.145 178.860 176.600 0.191 0.000 1.049 176 K CA 1.145 57.496 56.287 0.106 0.000 0.933 176 K CB -0.088 32.455 32.500 0.072 0.000 0.714 176 K HN 0.101 nan 8.250 nan 0.000 0.438 177 A N 1.576 124.456 122.820 0.102 0.000 1.883 177 A HA -0.176 4.144 4.320 0.000 0.000 0.217 177 A C 2.146 179.907 177.584 0.295 0.000 1.186 177 A CA 1.514 53.686 52.037 0.225 0.000 0.624 177 A CB -0.765 18.291 19.000 0.092 0.000 0.822 177 A HN 0.328 nan 8.150 nan 0.000 0.444 178 L N -1.092 120.189 121.223 0.096 0.000 2.012 178 L HA -0.236 4.104 4.340 0.000 0.000 0.210 178 L C 2.929 179.841 176.870 0.069 0.000 1.073 178 L CA 1.706 56.573 54.840 0.044 0.000 0.748 178 L CB -0.519 41.505 42.059 -0.059 0.000 0.891 178 L HN 0.381 nan 8.230 nan 0.000 0.431 179 R N -1.136 119.401 120.500 0.062 0.000 2.081 179 R HA -0.153 4.187 4.340 0.000 0.000 0.235 179 R C 2.276 178.562 176.300 -0.023 0.000 1.131 179 R CA 1.252 57.343 56.100 -0.015 0.000 0.960 179 R CB -0.536 29.744 30.300 -0.032 0.000 0.856 179 R HN 0.533 nan 8.270 nan 0.000 0.436 180 H N -1.104 118.006 119.070 0.067 0.000 2.363 180 H HA -0.140 4.416 4.556 -0.000 0.000 0.301 180 H C 1.889 177.251 175.328 0.058 0.000 1.074 180 H CA 1.557 57.664 56.048 0.099 0.000 1.354 180 H CB -0.159 29.700 29.762 0.162 0.000 1.397 180 H HN 0.243 nan 8.280 nan 0.000 0.516 181 Y N 1.388 121.680 120.300 -0.012 0.000 2.145 181 Y HA -0.215 4.335 4.550 -0.000 0.000 0.286 181 Y C 2.567 178.352 175.900 -0.192 0.000 1.145 181 Y CA 1.038 58.965 58.100 -0.287 0.000 1.148 181 Y CB -0.347 37.761 38.460 -0.587 0.000 0.981 181 Y HN 0.053 nan 8.280 nan 0.000 0.507 182 L N -0.284 120.928 121.223 -0.020 0.000 2.012 182 L HA -0.229 4.111 4.340 0.000 0.000 0.210 182 L C 2.217 178.828 176.870 -0.431 0.000 1.073 182 L CA 2.159 56.905 54.840 -0.157 0.000 0.748 182 L CB -1.496 40.429 42.059 -0.224 0.000 0.891 182 L HN 0.451 nan 8.230 nan 0.000 0.431 183 Y N 0.197 120.214 120.300 -0.472 0.000 2.145 183 Y HA -0.193 4.357 4.550 0.000 0.000 0.286 183 Y C 2.389 178.159 175.900 -0.216 0.000 1.145 183 Y CA 2.019 59.871 58.100 -0.413 0.000 1.148 183 Y CB -0.658 37.636 38.460 -0.276 0.000 0.981 183 Y HN 0.255 nan 8.280 nan 0.000 0.507 184 A N 0.315 123.016 122.820 -0.197 0.000 1.883 184 A HA -0.229 4.091 4.320 0.000 0.000 0.217 184 A C 2.087 179.551 177.584 -0.201 0.000 1.186 184 A CA 1.884 53.835 52.037 -0.143 0.000 0.624 184 A CB -0.688 18.319 19.000 0.011 0.000 0.822 184 A HN 0.564 nan 8.150 nan 0.000 0.444 185 Q N -0.446 119.118 119.800 -0.392 0.000 2.084 185 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 185 Q C 2.195 177.946 176.000 -0.414 0.000 0.978 185 Q CA 2.069 57.629 55.803 -0.405 0.000 0.844 185 Q CB -1.219 27.178 28.738 -0.567 0.000 0.898 185 Q HN 0.678 nan 8.270 nan 0.000 0.426 186 T N 0.734 115.000 114.554 -0.480 0.000 2.821 186 T HA -0.113 4.237 4.350 0.000 0.000 0.267 186 T C 1.984 176.512 174.700 -0.287 0.000 1.046 186 T CA 1.402 63.279 62.100 -0.372 0.000 1.139 186 T CB -0.228 68.539 68.868 -0.169 0.000 0.871 186 T HN 0.306 nan 8.240 nan 0.000 0.454 187 S N 1.407 116.847 115.700 -0.433 0.000 2.359 187 S HA -0.113 4.358 4.470 0.000 0.000 0.224 187 S C 1.226 175.756 174.600 -0.117 0.000 1.035 187 S CA 0.757 58.761 58.200 -0.325 0.000 1.018 187 S CB -0.734 62.205 63.200 -0.435 0.000 0.876 187 S HN 0.571 nan 8.310 nan 0.000 0.448 191 I N 1.742 122.313 120.570 0.002 0.000 2.208 191 I HA -0.205 3.965 4.170 0.000 0.000 0.245 191 I C 2.309 178.435 176.117 0.015 0.000 1.097 191 I CA 2.473 63.778 61.300 0.008 0.000 1.363 191 I CB -1.007 36.996 38.000 0.005 0.000 1.051 191 I HN 0.508 nan 8.210 nan 0.000 0.413 192 N N 0.727 119.446 118.700 0.031 0.000 2.061 192 N HA -0.187 4.553 4.740 0.000 0.000 0.193 192 N C 2.020 177.543 175.510 0.022 0.000 1.030 192 N CA 1.984 55.058 53.050 0.039 0.000 0.856 192 N CB -0.262 38.273 38.487 0.079 0.000 1.023 192 N HN 0.314 nan 8.380 nan 0.000 0.424 193 C N -0.998 118.314 119.300 0.020 0.000 2.432 193 C HA -0.007 4.453 4.460 0.000 0.000 0.277 193 C C 2.783 177.770 174.990 -0.005 0.000 1.249 193 C CA 0.491 59.509 59.018 -0.001 0.000 1.725 193 C CB -1.074 26.670 27.740 0.006 0.000 2.028 193 C HN 0.296 nan 8.230 nan 0.000 0.477 194 V N 1.197 121.112 119.914 0.001 0.000 2.282 194 V HA -0.277 3.843 4.120 0.000 0.000 0.249 194 V C 2.438 178.530 176.094 -0.002 0.000 1.057 194 V CA 2.019 64.319 62.300 -0.000 0.000 1.032 194 V CB -0.599 31.226 31.823 0.004 0.000 0.645 194 V HN 0.593 nan 8.190 nan 0.000 0.447 195 K N -0.475 119.925 120.400 -0.001 0.000 2.155 195 K HA -0.052 4.268 4.320 0.000 0.000 0.203 195 K C 2.300 178.895 176.600 -0.008 0.000 1.052 195 K CA 1.481 57.766 56.287 -0.003 0.000 0.948 195 K CB -0.125 32.374 32.500 -0.001 0.000 0.728 195 K HN 0.389 nan 8.250 nan 0.000 0.448 196 S N 0.229 115.923 115.700 -0.010 0.000 2.441 196 S HA -0.011 4.459 4.470 0.000 0.000 0.224 196 S C 2.051 176.638 174.600 -0.021 0.000 1.043 196 S CA 0.221 58.411 58.200 -0.016 0.000 0.948 196 S CB 0.149 63.338 63.200 -0.018 0.000 0.810 196 S HN -0.025 nan 8.310 nan 0.000 0.504 197 V N 3.000 122.900 119.914 -0.023 0.000 2.233 197 V HA -0.065 4.055 4.120 0.000 0.000 0.247 197 V C -1.473 174.610 176.094 -0.018 0.000 1.050 197 V CA 1.254 63.539 62.300 -0.025 0.000 1.010 197 V CB -1.791 30.016 31.823 -0.026 0.000 0.637 197 V HN 0.401 nan 8.190 nan 0.000 0.444 198 P HA 0.564 nan 4.420 nan 0.000 0.283 198 P C -0.980 176.314 177.300 -0.010 0.000 1.278 198 P CA -0.463 62.630 63.100 -0.011 0.000 0.834 198 P CB 1.136 32.831 31.700 -0.008 0.000 1.150 199 L N -0.443 120.776 121.223 -0.007 0.000 2.309 199 L HA 0.513 4.853 4.340 0.000 0.000 0.261 199 L C 0.572 177.440 176.870 -0.002 0.000 1.021 199 L CA -1.026 53.811 54.840 -0.005 0.000 0.823 199 L CB 1.890 43.946 42.059 -0.005 0.000 1.366 199 L HN 0.439 nan 8.230 nan 0.000 0.423 200 S N -0.266 115.433 115.700 -0.001 0.000 2.593 200 S HA 0.114 4.584 4.470 0.000 0.000 0.269 200 S C 0.631 175.234 174.600 0.004 0.000 1.334 200 S CA -0.580 57.621 58.200 0.001 0.000 1.015 200 S CB 1.281 64.482 63.200 0.001 0.000 0.912 200 S HN 0.601 nan 8.310 nan 0.000 0.541 201 Q N 1.910 121.714 119.800 0.006 0.000 2.084 201 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 201 Q C 1.903 177.910 176.000 0.012 0.000 0.978 201 Q CA 1.835 57.644 55.803 0.011 0.000 0.844 201 Q CB -0.921 27.825 28.738 0.013 0.000 0.898 201 Q HN 0.857 nan 8.270 nan 0.000 0.426 202 N N 0.676 119.381 118.700 0.009 0.000 2.094 202 N HA -0.174 4.566 4.740 0.000 0.000 0.191 202 N C 1.247 176.761 175.510 0.006 0.000 1.023 202 N CA 1.063 54.118 53.050 0.008 0.000 0.857 202 N CB -0.029 38.461 38.487 0.005 0.000 1.013 202 N HN 0.175 nan 8.380 nan 0.000 0.426 203 D N 0.009 120.411 120.400 0.003 0.000 2.144 203 D HA -0.080 4.560 4.640 0.000 0.000 0.199 203 D C 1.996 178.296 176.300 0.000 0.000 0.984 203 D CA 0.827 54.826 54.000 -0.001 0.000 0.834 203 D CB -0.624 40.175 40.800 -0.002 0.000 0.955 203 D HN 0.334 nan 8.370 nan 0.000 0.465 204 G N 0.299 109.102 108.800 0.005 0.000 2.422 204 G HA2 -0.244 3.717 3.960 0.000 0.000 0.218 204 G HA3 -0.244 3.717 3.960 0.000 0.000 0.218 204 G C 1.562 176.471 174.900 0.015 0.000 1.146 204 G CA 0.399 45.504 45.100 0.008 0.000 0.769 204 G HN 0.169 nan 8.290 nan 0.000 0.547 205 Q N 0.523 120.335 119.800 0.020 0.000 2.119 205 Q HA 0.002 4.342 4.340 0.000 0.000 0.201 205 Q C 2.542 178.551 176.000 0.015 0.000 0.972 205 Q CA 0.985 56.805 55.803 0.029 0.000 0.847 205 Q CB -0.249 28.506 28.738 0.029 0.000 0.903 205 Q HN 0.501 nan 8.270 nan 0.000 0.433 206 K N 0.364 120.765 120.400 0.002 0.000 2.057 206 K HA -0.066 4.255 4.320 0.000 0.000 0.207 206 K C 2.238 178.824 176.600 -0.025 0.000 1.049 206 K CA 0.959 57.239 56.287 -0.010 0.000 0.931 206 K CB -0.165 32.328 32.500 -0.012 0.000 0.714 206 K HN 0.147 nan 8.250 nan 0.000 0.440 207 I N 1.288 121.844 120.570 -0.024 0.000 2.127 207 I HA -0.321 3.849 4.170 0.000 0.000 0.241 207 I C 2.272 178.349 176.117 -0.067 0.000 1.075 207 I CA 1.388 62.663 61.300 -0.043 0.000 1.334 207 I CB -0.349 37.633 38.000 -0.030 0.000 1.040 207 I HN 0.122 nan 8.210 nan 0.000 0.405 208 L N -0.166 121.043 121.223 -0.024 0.000 2.083 208 L HA -0.237 4.103 4.340 0.000 0.000 0.209 208 L C 2.543 179.391 176.870 -0.035 0.000 1.083 208 L CA 0.907 55.750 54.840 0.005 0.000 0.752 208 L CB -0.501 41.635 42.059 0.128 0.000 0.899 208 L HN 0.294 nan 8.230 nan 0.000 0.433 209 L N -0.759 120.449 121.223 -0.024 0.000 2.017 209 L HA -0.165 4.175 4.340 0.000 0.000 0.208 209 L C 2.545 179.355 176.870 -0.100 0.000 1.073 209 L CA 1.762 56.578 54.840 -0.040 0.000 0.745 209 L CB -0.527 41.520 42.059 -0.021 0.000 0.894 209 L HN 0.063 nan 8.230 nan 0.000 0.432 210 S N -0.599 115.035 115.700 -0.109 0.000 2.442 210 S HA -0.068 4.402 4.470 0.000 0.000 0.236 210 S C 1.769 176.239 174.600 -0.217 0.000 1.007 210 S CA 1.162 59.285 58.200 -0.128 0.000 0.965 210 S CB -0.346 62.794 63.200 -0.100 0.000 0.773 210 S HN 0.440 nan 8.310 nan 0.000 0.504 211 L N 0.810 121.822 121.223 -0.352 0.000 2.591 211 L HA 0.092 4.432 4.340 0.000 0.000 0.228 211 L C 2.282 178.591 176.870 -0.935 0.000 1.133 211 L CA 0.241 54.688 54.840 -0.655 0.000 0.880 211 L CB -0.271 41.262 42.059 -0.877 0.000 1.033 211 L HN 0.294 nan 8.230 nan 0.000 0.450 212 Q N -0.543 118.944 119.800 -0.521 0.000 2.084 212 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 212 Q C 2.464 178.406 176.000 -0.097 0.000 0.978 212 Q CA 1.907 57.568 55.803 -0.238 0.000 0.844 212 Q CB -0.098 28.613 28.738 -0.045 0.000 0.898 212 Q HN 0.423 nan 8.270 nan 0.000 0.426 213 S N 0.559 116.191 115.700 -0.114 0.000 2.345 213 S HA -0.063 4.407 4.470 0.000 0.000 0.220 213 S C -0.900 173.674 174.600 -0.043 0.000 1.031 213 S CA 0.993 59.160 58.200 -0.054 0.000 0.996 213 S CB -0.855 62.312 63.200 -0.056 0.000 0.882 213 S HN 0.097 nan 8.310 nan 0.000 0.445 214 P HA -0.076 nan 4.420 nan 0.000 0.216 214 P C 0.972 178.316 177.300 0.073 0.000 1.150 214 P CA 1.004 64.069 63.100 -0.058 0.000 0.843 214 P CB -0.182 31.435 31.700 -0.139 0.000 0.787 215 F N -0.123 119.821 119.950 -0.009 0.000 2.095 215 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 215 F C 1.982 177.779 175.800 -0.005 0.000 1.104 215 F CA 1.187 59.188 58.000 0.001 0.000 1.232 215 F CB -1.964 37.045 39.000 0.015 0.000 0.987 215 F HN 0.005 nan 8.300 nan 0.000 0.475 216 N N -0.440 118.374 118.700 0.190 0.000 2.188 216 N HA -0.162 4.578 4.740 0.000 0.000 0.184 216 N C 1.688 177.227 175.510 0.048 0.000 1.018 216 N CA 0.950 54.054 53.050 0.091 0.000 0.858 216 N CB -0.210 38.312 38.487 0.059 0.000 0.989 216 N HN 0.384 nan 8.380 nan 0.000 0.426 217 Q N 0.399 120.225 119.800 0.043 0.000 2.119 217 Q HA -0.061 4.279 4.340 0.000 0.000 0.201 217 Q C 1.929 177.934 176.000 0.009 0.000 0.972 217 Q CA 0.829 56.641 55.803 0.015 0.000 0.847 217 Q CB -0.060 28.683 28.738 0.007 0.000 0.903 217 Q HN 0.413 nan 8.270 nan 0.000 0.433 218 L N 0.194 121.442 121.223 0.042 0.000 2.046 218 L HA -0.189 4.151 4.340 0.000 0.000 0.208 218 L C 2.239 179.095 176.870 -0.023 0.000 1.077 218 L CA 1.004 55.858 54.840 0.023 0.000 0.747 218 L CB -0.201 41.918 42.059 0.101 0.000 0.896 218 L HN 0.261 nan 8.230 nan 0.000 0.432 219 I N -0.840 119.728 120.570 -0.004 0.000 2.252 219 I HA -0.215 3.955 4.170 0.000 0.000 0.245 219 I C 2.498 178.580 176.117 -0.059 0.000 1.102 219 I CA 0.873 62.150 61.300 -0.039 0.000 1.385 219 I CB -0.206 37.780 38.000 -0.022 0.000 1.064 219 I HN 0.235 nan 8.210 nan 0.000 0.414 220 E N 0.767 120.942 120.200 -0.042 0.000 2.110 220 E HA -0.253 4.097 4.350 0.000 0.000 0.193 220 E C 1.996 178.553 176.600 -0.072 0.000 0.988 220 E CA 1.087 57.458 56.400 -0.049 0.000 0.804 220 E CB -0.173 29.507 29.700 -0.032 0.000 0.745 220 E HN 0.274 nan 8.360 nan 0.000 0.458 221 K N 0.645 120.995 120.400 -0.083 0.000 2.057 221 K HA -0.060 4.260 4.320 0.000 0.000 0.206 221 K C 2.077 178.570 176.600 -0.178 0.000 1.050 221 K CA 1.638 57.850 56.287 -0.125 0.000 0.935 221 K CB -0.537 31.885 32.500 -0.130 0.000 0.715 221 K HN -0.037 nan 8.250 nan 0.000 0.439 222 T N 1.455 115.904 114.554 -0.174 0.000 2.699 222 T HA -0.137 4.213 4.350 0.000 0.000 0.268 222 T C 1.561 176.167 174.700 -0.158 0.000 1.036 222 T CA 1.697 63.679 62.100 -0.197 0.000 1.147 222 T CB -0.236 68.525 68.868 -0.178 0.000 0.862 222 T HN 0.164 nan 8.240 nan 0.000 0.446 223 L N 0.532 121.681 121.223 -0.123 0.000 2.362 223 L HA -0.014 4.326 4.340 0.000 0.000 0.219 223 L C 2.363 179.185 176.870 -0.081 0.000 1.134 223 L CA 1.116 55.899 54.840 -0.096 0.000 0.807 223 L CB -0.524 41.486 42.059 -0.080 0.000 0.927 223 L HN 0.353 nan 8.230 nan 0.000 0.447 224 E N -0.139 120.002 120.200 -0.099 0.000 2.442 224 E HA 0.104 4.454 4.350 0.000 0.000 0.195 224 E C 0.487 177.021 176.600 -0.110 0.000 1.030 224 E CA -0.014 56.334 56.400 -0.087 0.000 0.869 224 E CB 0.299 29.944 29.700 -0.092 0.000 0.857 224 E HN 0.409 nan 8.360 nan 0.000 0.505 225 L N 1.589 122.710 121.223 -0.170 0.000 2.439 225 L HA 0.255 4.595 4.340 0.000 0.000 0.259 225 L C 0.069 176.975 176.870 0.060 0.000 1.129 225 L CA -0.572 54.149 54.840 -0.199 0.000 0.803 225 L CB 0.620 42.481 42.059 -0.330 0.000 1.161 225 L HN 0.045 nan 8.230 nan 0.000 0.462 226 D N -1.805 118.794 120.400 0.333 0.000 2.798 226 D HA 0.191 4.831 4.640 0.000 0.000 0.308 226 D C 0.202 176.596 176.300 0.156 0.000 1.187 226 D CA -0.651 53.456 54.000 0.179 0.000 1.033 226 D CB 0.625 41.501 40.800 0.127 0.000 1.445 226 D HN 0.330 nan 8.370 nan 0.000 0.550 227 E N -0.499 119.741 120.200 0.065 0.000 2.219 227 E HA -0.157 4.193 4.350 0.000 0.000 0.198 227 E C 1.726 178.330 176.600 0.007 0.000 0.998 227 E CA 1.873 58.295 56.400 0.036 0.000 0.818 227 E CB -0.246 29.464 29.700 0.015 0.000 0.741 227 E HN 0.466 nan 8.360 nan 0.000 0.477 228 S N -0.771 114.889 115.700 -0.066 0.000 2.515 228 S HA -0.118 4.352 4.470 0.000 0.000 0.231 228 S C 1.202 175.668 174.600 -0.222 0.000 0.987 228 S CA 0.801 58.896 58.200 -0.175 0.000 0.936 228 S CB -0.283 62.758 63.200 -0.265 0.000 0.766 228 S HN 0.398 nan 8.310 nan 0.000 0.528 229 H N -0.245 118.868 119.070 0.072 0.000 2.648 229 H HA 0.437 4.994 4.556 0.001 0.000 0.265 229 H C 0.210 175.636 175.328 0.164 0.000 0.961 229 H CA -0.410 55.726 56.048 0.146 0.000 1.185 229 H CB 0.107 30.003 29.762 0.222 0.000 1.449 229 H HN 0.280 nan 8.280 nan 0.000 0.523 230 L N 1.066 122.398 121.223 0.182 0.000 2.534 230 L HA -0.013 4.327 4.340 0.000 0.000 0.271 230 L C 0.188 177.119 176.870 0.101 0.000 1.178 230 L CA 0.272 55.188 54.840 0.126 0.000 0.907 230 L CB -0.351 41.747 42.059 0.066 0.000 1.164 230 L HN 0.547 nan 8.230 nan 0.000 0.482 231 C N 2.055 121.423 119.300 0.112 0.000 4.456 231 C HA -0.188 4.272 4.460 0.000 0.000 0.288 231 C C 1.652 176.669 174.990 0.044 0.000 1.374 231 C CA 1.034 60.096 59.018 0.075 0.000 1.956 231 C CB -3.280 24.486 27.740 0.044 0.000 1.255 231 C HN 1.033 nan 8.230 nan 0.000 0.788 232 T N -3.285 111.293 114.554 0.040 0.000 3.107 232 T HA 0.520 4.870 4.350 0.000 0.000 0.249 232 T C 0.577 175.171 174.700 -0.176 0.000 1.096 232 T CA 0.899 62.962 62.100 -0.062 0.000 1.012 232 T CB 0.292 69.122 68.868 -0.064 0.000 0.977 232 T HN 1.155 nan 8.240 nan 0.000 0.527 233 A N 0.000 122.733 122.820 -0.145 0.000 2.254 233 A HA 0.000 4.320 4.320 0.000 0.000 0.244 233 A CA 0.000 51.944 52.037 -0.156 0.000 0.836 233 A CB 0.000 18.916 19.000 -0.139 0.000 0.831 233 A HN 0.000 nan 8.150 nan 0.000 0.486