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 1e2t_1_E DATA FIRST_RESID 0 DATA SEQUENCE HMTSFLHAYF TRLHCQPLGV PTVEALRTLH LAHNCAIPFE NLDVLLPREI DATA SEQUENCE QLDETALEEK LLYARRGGYC FELNGLFERA LRDIGFNVRS LLGRVILSHP DATA SEQUENCE ASLPPRTHRL LLVDVEDEQW IADVGFGGQT LTAPLRLQAE IAQQTPHGEY DATA SEQUENCE RLMQEGSTWI LQFRHHEHWQ SMYCFDLGVQ QQSDHVMGNF WSAHWPQSHF DATA SEQUENCE RHHLLMCRHL PDGGKLTLTN FHFTRYHQGH AVEQVNVPDV PSLYQLLQQQ DATA SEQUENCE FGLGVNDVKH GFTEAELAAV MAAF 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.415 175.328 0.145 0.000 0.993 0 H CA 0.000 56.105 56.048 0.094 0.000 1.023 0 H CB 0.000 29.811 29.762 0.081 0.000 1.292 1 M N 3.908 123.570 119.600 0.104 0.000 2.213 1 M HA 0.127 4.607 4.480 0.000 0.000 0.243 1 M C -0.324 176.132 176.300 0.260 0.000 0.979 1 M CA -0.531 54.941 55.300 0.288 0.000 1.037 1 M CB 1.296 34.022 32.600 0.211 0.000 2.200 1 M HN 0.764 nan 8.290 nan 0.000 0.465 2 T N -0.672 114.111 114.554 0.382 0.000 2.813 2 T HA 0.152 4.503 4.350 0.000 0.000 0.297 2 T C 1.147 175.988 174.700 0.235 0.000 1.036 2 T CA 0.149 62.431 62.100 0.304 0.000 1.044 2 T CB 1.455 70.480 68.868 0.260 0.000 0.993 2 T HN 0.644 nan 8.240 nan 0.000 0.535 3 S N 0.777 116.602 115.700 0.208 0.000 2.365 3 S HA -0.168 4.303 4.470 0.000 0.000 0.225 3 S C 1.531 176.295 174.600 0.274 0.000 1.039 3 S CA 1.634 59.959 58.200 0.208 0.000 1.033 3 S CB -0.991 62.318 63.200 0.182 0.000 0.887 3 S HN 0.687 nan 8.310 nan 0.000 0.447 4 F N 1.958 121.979 119.950 0.119 0.000 2.031 4 F HA -0.014 4.513 4.527 0.000 0.000 0.295 4 F C 1.916 177.755 175.800 0.065 0.000 1.133 4 F CA 1.537 59.580 58.000 0.071 0.000 1.188 4 F CB -1.104 37.892 39.000 -0.006 0.000 0.974 4 F HN 0.252 nan 8.300 nan 0.000 0.473 5 L N 0.761 121.907 121.223 -0.128 0.000 2.230 5 L HA -0.296 4.044 4.340 0.000 0.000 0.217 5 L C 2.349 179.077 176.870 -0.237 0.000 1.090 5 L CA 2.309 56.964 54.840 -0.308 0.000 0.771 5 L CB -1.560 40.508 42.059 0.015 0.000 0.892 5 L HN 0.484 nan 8.230 nan 0.000 0.438 6 H N -0.564 118.464 119.070 -0.069 0.000 2.269 6 H HA -0.065 4.491 4.556 0.000 0.000 0.299 6 H C 2.024 177.344 175.328 -0.013 0.000 1.058 6 H CA 2.065 58.144 56.048 0.051 0.000 1.246 6 H CB -0.412 29.400 29.762 0.083 0.000 1.376 6 H HN 0.276 nan 8.280 nan 0.000 0.503 7 A N -0.414 122.281 122.820 -0.207 0.000 2.186 7 A HA -0.174 4.146 4.320 0.000 0.000 0.219 7 A C 2.194 179.604 177.584 -0.290 0.000 1.159 7 A CA 1.470 53.368 52.037 -0.232 0.000 0.680 7 A CB -1.237 17.808 19.000 0.075 0.000 0.787 7 A HN 0.693 nan 8.150 nan 0.000 0.467 8 Y N -0.263 119.675 120.300 -0.605 0.000 2.092 8 Y HA -0.163 4.387 4.550 0.000 0.000 0.282 8 Y C 1.853 177.495 175.900 -0.430 0.000 1.126 8 Y CA 1.665 59.348 58.100 -0.695 0.000 1.111 8 Y CB -0.780 37.052 38.460 -1.047 0.000 0.987 8 Y HN 0.292 nan 8.280 nan 0.000 0.489 9 F N 0.319 120.077 119.950 -0.320 0.000 2.154 9 F HA -0.230 4.297 4.527 0.000 0.000 0.301 9 F C 2.526 178.143 175.800 -0.305 0.000 1.087 9 F CA 1.905 59.725 58.000 -0.301 0.000 1.274 9 F CB -1.530 37.405 39.000 -0.109 0.000 1.009 9 F HN 0.023 nan 8.300 nan 0.000 0.485 10 T N -0.623 113.851 114.554 -0.134 0.000 2.788 10 T HA -0.217 4.133 4.350 0.000 0.000 0.268 10 T C 2.118 176.676 174.700 -0.237 0.000 1.044 10 T CA 1.500 63.498 62.100 -0.169 0.000 1.139 10 T CB -0.255 68.467 68.868 -0.244 0.000 0.867 10 T HN 0.183 nan 8.240 nan 0.000 0.454 11 R N 0.546 120.847 120.500 -0.331 0.000 2.115 11 R HA 0.154 4.495 4.340 0.000 0.000 0.226 11 R C 1.868 177.797 176.300 -0.618 0.000 1.100 11 R CA 0.678 56.522 56.100 -0.426 0.000 0.980 11 R CB -0.246 29.844 30.300 -0.351 0.000 0.875 11 R HN 0.340 nan 8.270 nan 0.000 0.445 12 L N 1.149 122.049 121.223 -0.538 0.000 2.650 12 L HA -0.006 4.335 4.340 0.000 0.000 0.235 12 L C -0.224 176.511 176.870 -0.225 0.000 1.149 12 L CA 0.071 54.646 54.840 -0.442 0.000 0.887 12 L CB -0.554 41.233 42.059 -0.454 0.000 1.021 12 L HN 0.392 nan 8.230 nan 0.000 0.441 13 H N -1.316 117.691 119.070 -0.105 0.000 2.527 13 H HA -0.206 4.350 4.556 0.000 0.000 0.321 13 H C 0.114 175.412 175.328 -0.050 0.000 1.092 13 H CA 0.687 56.699 56.048 -0.061 0.000 1.118 13 H CB -1.713 28.022 29.762 -0.046 0.000 1.536 13 H HN 0.445 nan 8.280 nan 0.000 0.407 14 C N 0.831 120.154 119.300 0.038 0.000 3.080 14 C HA 0.556 5.017 4.460 0.000 0.000 0.307 14 C C -0.130 174.818 174.990 -0.069 0.000 1.311 14 C CA -0.744 58.275 59.018 0.003 0.000 1.533 14 C CB 2.117 29.864 27.740 0.013 0.000 1.970 14 C HN 0.643 nan 8.230 nan 0.000 0.467 15 Q N 2.456 122.175 119.800 -0.134 0.000 2.243 15 Q HA 0.559 4.899 4.340 0.000 0.000 0.252 15 Q C -2.322 173.367 176.000 -0.519 0.000 0.909 15 Q CA -1.074 54.595 55.803 -0.223 0.000 0.922 15 Q CB 1.089 29.748 28.738 -0.133 0.000 1.215 15 Q HN 0.567 nan 8.270 nan 0.000 0.427 16 P HA -0.056 nan 4.420 nan 0.000 0.268 16 P C -1.166 175.768 177.300 -0.611 0.000 1.189 16 P CA 0.659 63.137 63.100 -1.037 0.000 0.771 16 P CB 0.384 31.857 31.700 -0.378 0.000 0.822 17 L N 1.055 122.005 121.223 -0.455 0.000 2.464 17 L HA 0.485 4.825 4.340 0.000 0.000 0.266 17 L C 0.985 177.946 176.870 0.152 0.000 0.965 17 L CA -0.236 54.579 54.840 -0.042 0.000 0.833 17 L CB 2.354 44.464 42.059 0.085 0.000 1.296 17 L HN 0.516 nan 8.230 nan 0.000 0.405 18 G N 1.950 110.818 108.800 0.113 0.000 2.944 18 G HA2 0.247 4.208 3.960 0.000 0.000 0.223 18 G HA3 0.247 4.208 3.960 0.000 0.000 0.223 18 G C -0.040 174.916 174.900 0.093 0.000 1.071 18 G CA 0.173 45.361 45.100 0.145 0.000 0.806 18 G HN 0.244 nan 8.290 nan 0.000 0.538 19 V N 3.459 123.405 119.914 0.054 0.000 2.347 19 V HA 0.323 4.443 4.120 0.000 0.000 0.280 19 V C -2.036 173.997 176.094 -0.101 0.000 1.021 19 V CA -1.855 60.432 62.300 -0.021 0.000 0.847 19 V CB 1.806 33.618 31.823 -0.018 0.000 0.990 19 V HN 0.101 nan 8.190 nan 0.000 0.444 20 P HA 0.166 nan 4.420 nan 0.000 0.267 20 P C -0.196 176.703 177.300 -0.667 0.000 1.328 20 P CA 0.338 62.854 63.100 -0.973 0.000 0.990 20 P CB 0.204 31.186 31.700 -1.198 0.000 1.168 21 T N -1.414 112.961 114.554 -0.298 0.000 2.883 21 T HA 0.239 4.590 4.350 0.000 0.000 0.296 21 T C 1.077 175.785 174.700 0.013 0.000 1.117 21 T CA -0.741 61.292 62.100 -0.111 0.000 1.006 21 T CB 1.035 69.876 68.868 -0.045 0.000 1.191 21 T HN -0.100 nan 8.240 nan 0.000 0.508 22 V N 0.800 120.673 119.914 -0.069 0.000 2.380 22 V HA -0.134 3.986 4.120 0.000 0.000 0.251 22 V C 2.779 178.806 176.094 -0.112 0.000 1.063 22 V CA 2.488 64.653 62.300 -0.226 0.000 1.055 22 V CB -0.933 30.705 31.823 -0.308 0.000 0.657 22 V HN 1.015 nan 8.190 nan 0.000 0.455 23 E N 0.192 120.381 120.200 -0.018 0.000 2.106 23 E HA -0.124 4.226 4.350 0.000 0.000 0.192 23 E C 2.178 178.822 176.600 0.072 0.000 0.984 23 E CA 1.369 57.782 56.400 0.020 0.000 0.806 23 E CB -0.463 29.256 29.700 0.031 0.000 0.750 23 E HN 0.547 nan 8.360 nan 0.000 0.458 24 A N 0.672 123.571 122.820 0.133 0.000 1.877 24 A HA -0.167 4.153 4.320 0.000 0.000 0.216 24 A C 2.308 180.041 177.584 0.249 0.000 1.186 24 A CA 1.386 53.560 52.037 0.229 0.000 0.620 24 A CB -0.838 18.368 19.000 0.344 0.000 0.822 24 A HN 0.380 nan 8.150 nan 0.000 0.443 25 L N -0.916 120.453 121.223 0.245 0.000 1.970 25 L HA -0.227 4.113 4.340 0.000 0.000 0.212 25 L C 2.876 179.813 176.870 0.112 0.000 1.071 25 L CA 1.487 56.380 54.840 0.088 0.000 0.751 25 L CB -0.393 41.636 42.059 -0.050 0.000 0.889 25 L HN 0.363 nan 8.230 nan 0.000 0.432 26 R N -0.374 120.146 120.500 0.033 0.000 2.134 26 R HA -0.231 4.109 4.340 0.000 0.000 0.248 26 R C 2.094 178.454 176.300 0.100 0.000 1.143 26 R CA 2.365 58.488 56.100 0.037 0.000 0.957 26 R CB -1.477 28.830 30.300 0.012 0.000 0.867 26 R HN 0.614 nan 8.270 nan 0.000 0.441 27 T N -0.961 113.658 114.554 0.109 0.000 2.894 27 T HA 0.048 4.398 4.350 0.000 0.000 0.258 27 T C 2.266 177.044 174.700 0.130 0.000 1.043 27 T CA 0.419 62.586 62.100 0.112 0.000 1.141 27 T CB -0.445 68.478 68.868 0.091 0.000 0.873 27 T HN 0.091 nan 8.240 nan 0.000 0.449 28 L N 0.465 121.787 121.223 0.164 0.000 2.079 28 L HA -0.170 4.170 4.340 0.000 0.000 0.210 28 L C 3.077 179.964 176.870 0.029 0.000 1.081 28 L CA 1.723 56.656 54.840 0.156 0.000 0.752 28 L CB -0.753 41.472 42.059 0.277 0.000 0.896 28 L HN 0.406 nan 8.230 nan 0.000 0.433 29 H N 0.340 119.401 119.070 -0.016 0.000 2.267 29 H HA -0.201 4.355 4.556 0.000 0.000 0.297 29 H C 2.328 177.617 175.328 -0.065 0.000 1.080 29 H CA 1.961 57.944 56.048 -0.109 0.000 1.278 29 H CB -0.222 29.587 29.762 0.080 0.000 1.365 29 H HN 0.249 nan 8.280 nan 0.000 0.489 30 L N 0.156 121.520 121.223 0.236 0.000 2.042 30 L HA -0.196 4.144 4.340 0.000 0.000 0.210 30 L C 2.838 179.789 176.870 0.134 0.000 1.076 30 L CA 1.223 56.182 54.840 0.199 0.000 0.749 30 L CB -0.555 41.607 42.059 0.171 0.000 0.893 30 L HN 0.331 nan 8.230 nan 0.000 0.432 31 A N -0.774 122.093 122.820 0.079 0.000 1.859 31 A HA -0.366 3.954 4.320 0.000 0.000 0.217 31 A C 2.033 179.598 177.584 -0.031 0.000 1.198 31 A CA 2.198 54.245 52.037 0.018 0.000 0.629 31 A CB -1.167 17.820 19.000 -0.021 0.000 0.830 31 A HN 0.638 nan 8.150 nan 0.000 0.446 32 H N -0.230 118.715 119.070 -0.208 0.000 2.289 32 H HA -0.171 4.385 4.556 0.000 0.000 0.296 32 H C 2.023 177.250 175.328 -0.168 0.000 1.091 32 H CA 2.089 57.970 56.048 -0.278 0.000 1.274 32 H CB -0.222 29.211 29.762 -0.548 0.000 1.364 32 H HN 0.644 nan 8.280 nan 0.000 0.490 33 N N -1.107 117.647 118.700 0.091 0.000 2.334 33 N HA -0.168 4.573 4.740 0.000 0.000 0.187 33 N C 1.162 176.721 175.510 0.081 0.000 1.016 33 N CA 1.180 54.254 53.050 0.040 0.000 0.879 33 N CB 0.067 38.603 38.487 0.082 0.000 0.965 33 N HN 0.359 nan 8.380 nan 0.000 0.438 34 C N -1.213 118.152 119.300 0.108 0.000 2.791 34 C HA 0.407 4.867 4.460 0.000 0.000 0.288 34 C C 2.536 177.579 174.990 0.088 0.000 1.271 34 C CA -0.322 58.779 59.018 0.138 0.000 1.726 34 C CB -0.566 27.266 27.740 0.154 0.000 2.145 34 C HN 0.479 nan 8.230 nan 0.000 0.572 35 A N 0.764 123.584 122.820 0.000 0.000 1.862 35 A HA 0.299 4.619 4.320 0.000 0.000 0.211 35 A C 0.835 178.383 177.584 -0.061 0.000 1.220 35 A CA 0.774 52.769 52.037 -0.071 0.000 0.616 35 A CB -0.391 18.463 19.000 -0.244 0.000 0.878 35 A HN 0.492 nan 8.150 nan 0.000 0.453 36 I N 2.923 123.428 120.570 -0.108 0.000 2.281 36 I HA 0.197 4.367 4.170 0.000 0.000 0.293 36 I C -2.165 173.995 176.117 0.072 0.000 1.085 36 I CA -1.988 59.279 61.300 -0.055 0.000 1.257 36 I CB 0.988 38.888 38.000 -0.167 0.000 1.430 36 I HN 0.232 nan 8.210 nan 0.000 0.489 37 P HA -0.027 nan 4.420 nan 0.000 0.272 37 P C -0.758 176.629 177.300 0.144 0.000 1.230 37 P CA -0.179 63.028 63.100 0.178 0.000 0.788 37 P CB 0.785 32.625 31.700 0.234 0.000 0.949 38 F N 1.758 121.736 119.950 0.046 0.000 2.421 38 F HA 0.312 4.839 4.527 0.000 0.000 0.358 38 F C 0.311 176.109 175.800 -0.004 0.000 1.115 38 F CA -0.011 58.007 58.000 0.030 0.000 1.160 38 F CB 0.437 39.456 39.000 0.032 0.000 1.123 38 F HN 0.288 nan 8.300 nan 0.000 0.508 39 E N 5.514 125.407 120.200 -0.511 0.000 2.356 39 E HA 0.197 4.547 4.350 0.000 0.000 0.275 39 E C -1.444 174.836 176.600 -0.533 0.000 0.904 39 E CA -0.624 55.557 56.400 -0.364 0.000 0.757 39 E CB 1.633 31.197 29.700 -0.226 0.000 1.232 39 E HN 0.719 nan 8.360 nan 0.000 0.442 40 N N 4.883 123.379 118.700 -0.339 0.000 2.433 40 N HA 0.014 4.755 4.740 0.000 0.000 0.270 40 N C 0.652 175.988 175.510 -0.290 0.000 1.354 40 N CA -0.284 52.546 53.050 -0.367 0.000 0.889 40 N CB 0.208 38.700 38.487 0.008 0.000 1.285 40 N HN 0.366 nan 8.380 nan 0.000 0.503 41 L N 1.337 122.371 121.223 -0.316 0.000 2.093 41 L HA 0.055 4.395 4.340 0.000 0.000 0.208 41 L C 0.698 177.363 176.870 -0.342 0.000 1.085 41 L CA 1.805 56.449 54.840 -0.326 0.000 0.755 41 L CB -0.741 41.064 42.059 -0.424 0.000 0.904 41 L HN 0.022 nan 8.230 nan 0.000 0.435 42 D N -1.510 118.677 120.400 -0.355 0.000 2.310 42 D HA -0.122 4.518 4.640 0.000 0.000 0.212 42 D C 2.227 178.363 176.300 -0.274 0.000 0.965 42 D CA 0.797 54.615 54.000 -0.303 0.000 0.879 42 D CB 0.121 40.740 40.800 -0.303 0.000 0.921 42 D HN 0.212 nan 8.370 nan 0.000 0.510 43 V N 0.264 119.999 119.914 -0.298 0.000 2.407 43 V HA -0.128 3.992 4.120 0.000 0.000 0.245 43 V C 2.269 178.240 176.094 -0.205 0.000 1.041 43 V CA 1.018 63.159 62.300 -0.264 0.000 1.040 43 V CB -0.293 31.388 31.823 -0.236 0.000 0.671 43 V HN 0.243 nan 8.190 nan 0.000 0.455 44 L N 0.062 121.183 121.223 -0.170 0.000 2.023 44 L HA 0.000 4.340 4.340 0.000 0.000 0.205 44 L C 0.914 177.688 176.870 -0.159 0.000 1.073 44 L CA 0.713 55.473 54.840 -0.133 0.000 0.745 44 L CB -0.612 41.395 42.059 -0.088 0.000 0.900 44 L HN 0.327 nan 8.230 nan 0.000 0.435 45 L N -0.503 120.610 121.223 -0.184 0.000 2.313 45 L HA 0.366 4.706 4.340 0.000 0.000 0.282 45 L C -2.337 174.450 176.870 -0.138 0.000 1.092 45 L CA -2.011 52.735 54.840 -0.156 0.000 0.831 45 L CB -0.918 41.039 42.059 -0.170 0.000 1.159 45 L HN -0.174 nan 8.230 nan 0.000 0.442 46 P HA 0.064 nan 4.420 nan 0.000 0.263 46 P C -0.588 176.672 177.300 -0.068 0.000 1.195 46 P CA 0.025 63.075 63.100 -0.083 0.000 0.762 46 P CB 0.628 32.300 31.700 -0.046 0.000 0.799 47 R N 2.317 122.772 120.500 -0.075 0.000 3.270 47 R HA 0.071 4.411 4.340 0.000 0.000 0.299 47 R C -0.534 175.728 176.300 -0.063 0.000 1.188 47 R CA -0.430 55.635 56.100 -0.058 0.000 1.090 47 R CB 0.789 31.039 30.300 -0.084 0.000 1.329 47 R HN 0.346 nan 8.270 nan 0.000 0.381 48 E N 3.630 123.828 120.200 -0.003 0.000 2.565 48 E HA -0.068 4.282 4.350 0.000 0.000 0.268 48 E C 0.096 176.673 176.600 -0.038 0.000 1.000 48 E CA 0.725 57.138 56.400 0.022 0.000 0.964 48 E CB 0.612 30.348 29.700 0.061 0.000 0.955 48 E HN 0.446 nan 8.360 nan 0.000 0.459 49 I N 4.250 124.804 120.570 -0.026 0.000 2.330 49 I HA 0.023 4.193 4.170 0.000 0.000 0.286 49 I C 0.566 176.667 176.117 -0.026 0.000 1.025 49 I CA -0.613 60.648 61.300 -0.066 0.000 1.197 49 I CB 0.738 38.694 38.000 -0.072 0.000 1.358 49 I HN 0.100 nan 8.210 nan 0.000 0.467 50 Q N 6.511 126.289 119.800 -0.036 0.000 2.312 50 Q HA 0.388 4.729 4.340 0.000 0.000 0.236 50 Q C 0.260 176.252 176.000 -0.014 0.000 0.965 50 Q CA -0.279 55.516 55.803 -0.013 0.000 0.894 50 Q CB 2.155 30.894 28.738 0.001 0.000 1.225 50 Q HN 0.678 nan 8.270 nan 0.000 0.478 51 L N 0.623 121.840 121.223 -0.011 0.000 3.184 51 L HA 0.148 4.489 4.340 0.000 0.000 0.283 51 L C 0.124 176.982 176.870 -0.020 0.000 1.218 51 L CA -0.172 54.663 54.840 -0.008 0.000 1.028 51 L CB 0.422 42.482 42.059 0.001 0.000 1.400 51 L HN 0.624 nan 8.230 nan 0.000 0.591 52 D N 1.225 121.610 120.400 -0.024 0.000 2.304 52 D HA 0.025 4.665 4.640 0.000 0.000 0.250 52 D C -0.067 176.195 176.300 -0.063 0.000 1.107 52 D CA -0.410 53.566 54.000 -0.039 0.000 0.885 52 D CB 1.180 41.963 40.800 -0.029 0.000 1.192 52 D HN 0.261 nan 8.370 nan 0.000 0.436 53 E N 1.455 121.593 120.200 -0.103 0.000 2.341 53 E HA 0.102 4.452 4.350 0.000 0.000 0.256 53 E C -0.320 176.201 176.600 -0.131 0.000 1.125 53 E CA -0.223 56.074 56.400 -0.171 0.000 0.939 53 E CB 0.499 30.042 29.700 -0.262 0.000 0.991 53 E HN 0.602 nan 8.360 nan 0.000 0.458 54 T N 1.574 116.072 114.554 -0.093 0.000 5.004 54 T HA -0.077 4.273 4.350 0.000 0.000 0.287 54 T C 1.249 175.952 174.700 0.005 0.000 2.035 54 T CA 0.243 62.322 62.100 -0.036 0.000 3.248 54 T CB -1.330 67.532 68.868 -0.009 0.000 0.558 54 T HN 0.476 nan 8.240 nan 0.000 0.568 55 A N 1.212 124.042 122.820 0.017 0.000 1.872 55 A HA 0.250 4.571 4.320 0.000 0.000 0.214 55 A C 2.113 179.735 177.584 0.064 0.000 1.187 55 A CA 1.606 53.689 52.037 0.077 0.000 0.614 55 A CB -0.835 18.197 19.000 0.054 0.000 0.826 55 A HN 0.518 nan 8.150 nan 0.000 0.442 56 L N -0.672 120.551 121.223 0.001 0.000 2.012 56 L HA -0.257 4.083 4.340 0.000 0.000 0.210 56 L C 2.711 179.580 176.870 -0.002 0.000 1.073 56 L CA 2.064 56.901 54.840 -0.006 0.000 0.748 56 L CB -0.595 41.444 42.059 -0.034 0.000 0.891 56 L HN 0.608 nan 8.230 nan 0.000 0.431 57 E N 0.484 120.659 120.200 -0.043 0.000 2.038 57 E HA -0.262 4.089 4.350 0.000 0.000 0.195 57 E C 1.963 178.398 176.600 -0.274 0.000 1.000 57 E CA 1.672 58.015 56.400 -0.095 0.000 0.803 57 E CB 0.044 29.687 29.700 -0.095 0.000 0.750 57 E HN 0.522 nan 8.360 nan 0.000 0.448 58 E N 0.097 120.216 120.200 -0.135 0.000 2.268 58 E HA -0.164 4.186 4.350 0.000 0.000 0.195 58 E C 1.989 178.647 176.600 0.097 0.000 0.995 58 E CA 0.667 57.041 56.400 -0.043 0.000 0.836 58 E CB 0.055 29.788 29.700 0.054 0.000 0.763 58 E HN 0.128 nan 8.360 nan 0.000 0.491 59 K N 0.682 121.212 120.400 0.217 0.000 2.141 59 K HA 0.031 4.352 4.320 0.000 0.000 0.202 59 K C 2.032 178.711 176.600 0.131 0.000 1.045 59 K CA 0.310 56.809 56.287 0.354 0.000 0.971 59 K CB 0.227 32.789 32.500 0.102 0.000 0.795 59 K HN 0.061 nan 8.250 nan 0.000 0.459 60 L N 1.054 122.305 121.223 0.046 0.000 2.131 60 L HA -0.063 4.278 4.340 0.000 0.000 0.206 60 L C 2.166 179.026 176.870 -0.018 0.000 1.087 60 L CA 0.647 55.496 54.840 0.015 0.000 0.767 60 L CB -0.205 41.870 42.059 0.027 0.000 0.917 60 L HN 0.180 nan 8.230 nan 0.000 0.441 61 L N -2.006 119.179 121.223 -0.063 0.000 2.228 61 L HA -0.046 4.294 4.340 0.000 0.000 0.196 61 L C 2.615 179.499 176.870 0.023 0.000 1.162 61 L CA 0.476 55.256 54.840 -0.101 0.000 0.801 61 L CB -0.995 40.921 42.059 -0.238 0.000 0.983 61 L HN 0.010 nan 8.230 nan 0.000 0.471 62 Y N 1.021 121.338 120.300 0.028 0.000 2.151 62 Y HA -0.197 4.353 4.550 0.000 0.000 0.284 62 Y C 2.566 178.470 175.900 0.006 0.000 1.166 62 Y CA 0.841 58.946 58.100 0.009 0.000 1.163 62 Y CB -1.324 37.140 38.460 0.006 0.000 0.974 62 Y HN 0.210 nan 8.280 nan 0.000 0.511 63 A N -0.363 122.565 122.820 0.179 0.000 2.251 63 A HA 0.142 4.462 4.320 0.000 0.000 0.209 63 A C 0.929 178.572 177.584 0.098 0.000 1.187 63 A CA 0.138 52.251 52.037 0.126 0.000 0.823 63 A CB -0.647 18.445 19.000 0.154 0.000 0.846 63 A HN 0.415 nan 8.150 nan 0.000 0.486 64 R N -0.804 119.744 120.500 0.080 0.000 3.336 64 R HA -0.155 4.186 4.340 0.000 0.000 0.260 64 R C -0.268 176.068 176.300 0.060 0.000 1.032 64 R CA 0.966 57.094 56.100 0.046 0.000 0.693 64 R CB -1.727 28.594 30.300 0.036 0.000 1.134 64 R HN 0.598 nan 8.270 nan 0.000 0.433 65 R N -0.769 119.772 120.500 0.068 0.000 2.875 65 R HA 0.666 5.006 4.340 0.000 0.000 0.251 65 R C 0.856 177.168 176.300 0.019 0.000 1.123 65 R CA -0.333 55.807 56.100 0.067 0.000 1.064 65 R CB 1.429 31.784 30.300 0.091 0.000 1.205 65 R HN 0.186 nan 8.270 nan 0.000 0.503 66 G N -1.150 107.639 108.800 -0.018 0.000 2.795 66 G HA2 0.691 4.651 3.960 0.000 0.000 0.267 66 G HA3 0.691 4.651 3.960 0.000 0.000 0.267 66 G C -0.658 174.148 174.900 -0.156 0.000 1.362 66 G CA -0.266 44.797 45.100 -0.062 0.000 1.048 66 G HN 0.666 nan 8.290 nan 0.000 0.547 67 G N -2.111 106.552 108.800 -0.228 0.000 2.494 67 G HA2 0.587 4.547 3.960 0.000 0.000 0.308 67 G HA3 0.587 4.547 3.960 0.000 0.000 0.308 67 G C -1.343 173.293 174.900 -0.440 0.000 1.263 67 G CA 0.040 44.931 45.100 -0.349 0.000 0.840 67 G HN 1.163 nan 8.290 nan 0.000 0.479 68 Y N -1.870 118.153 120.300 -0.462 0.000 2.914 68 Y HA 0.646 5.197 4.550 0.000 0.000 0.315 68 Y C 1.904 177.666 175.900 -0.230 0.000 1.345 68 Y CA -1.302 56.489 58.100 -0.514 0.000 1.121 68 Y CB -0.430 37.611 38.460 -0.697 0.000 1.363 68 Y HN 0.784 nan 8.280 nan 0.000 0.566 69 C N 0.703 119.908 119.300 -0.159 0.000 2.201 69 C HA -0.384 4.076 4.460 0.000 0.000 0.249 69 C C 2.478 177.187 174.990 -0.469 0.000 1.072 69 C CA 2.080 60.806 59.018 -0.487 0.000 1.812 69 C CB -2.067 24.976 27.740 -1.161 0.000 1.765 69 C HN 0.823 nan 8.230 nan 0.000 0.389 70 F N 1.646 121.477 119.950 -0.198 0.000 2.091 70 F HA -0.154 4.374 4.527 0.000 0.000 0.299 70 F C 2.432 178.171 175.800 -0.101 0.000 1.103 70 F CA 2.211 60.105 58.000 -0.175 0.000 1.228 70 F CB -1.086 37.847 39.000 -0.112 0.000 0.984 70 F HN 0.457 nan 8.300 nan 0.000 0.477 71 E N 0.481 120.792 120.200 0.185 0.000 2.008 71 E HA -0.129 4.221 4.350 0.000 0.000 0.191 71 E C 2.363 178.995 176.600 0.054 0.000 0.986 71 E CA 1.140 57.591 56.400 0.084 0.000 0.807 71 E CB -0.501 29.225 29.700 0.043 0.000 0.766 71 E HN 0.298 nan 8.360 nan 0.000 0.450 72 L N 1.465 122.725 121.223 0.061 0.000 1.978 72 L HA -0.263 4.078 4.340 0.000 0.000 0.218 72 L C 2.208 179.105 176.870 0.044 0.000 1.075 72 L CA 1.151 56.053 54.840 0.102 0.000 0.767 72 L CB -0.697 41.417 42.059 0.093 0.000 0.890 72 L HN 0.196 nan 8.230 nan 0.000 0.434 73 N N 0.132 118.796 118.700 -0.061 0.000 2.381 73 N HA -0.105 4.635 4.740 0.000 0.000 0.182 73 N C 1.804 177.244 175.510 -0.117 0.000 1.025 73 N CA 1.317 54.299 53.050 -0.114 0.000 0.888 73 N CB -0.247 38.096 38.487 -0.241 0.000 0.965 73 N HN 0.429 nan 8.380 nan 0.000 0.438 74 G N 1.423 110.163 108.800 -0.099 0.000 2.418 74 G HA2 -0.193 3.767 3.960 0.000 0.000 0.217 74 G HA3 -0.193 3.767 3.960 0.000 0.000 0.217 74 G C 1.620 176.479 174.900 -0.068 0.000 1.158 74 G CA 0.356 45.394 45.100 -0.104 0.000 0.771 74 G HN 0.220 nan 8.290 nan 0.000 0.545 75 L N -0.600 120.639 121.223 0.026 0.000 2.023 75 L HA 0.178 4.518 4.340 0.000 0.000 0.205 75 L C 2.404 179.349 176.870 0.125 0.000 1.073 75 L CA 1.332 56.227 54.840 0.092 0.000 0.745 75 L CB -0.624 41.568 42.059 0.222 0.000 0.900 75 L HN 0.154 nan 8.230 nan 0.000 0.435 76 F N 1.140 121.086 119.950 -0.006 0.000 2.091 76 F HA -0.270 4.257 4.527 0.000 0.000 0.299 76 F C 2.561 178.241 175.800 -0.200 0.000 1.103 76 F CA 2.069 60.005 58.000 -0.108 0.000 1.228 76 F CB -0.793 38.026 39.000 -0.302 0.000 0.984 76 F HN 0.446 nan 8.300 nan 0.000 0.477 77 E N 0.065 120.137 120.200 -0.213 0.000 2.097 77 E HA -0.300 4.051 4.350 0.000 0.000 0.196 77 E C 2.557 179.035 176.600 -0.204 0.000 1.000 77 E CA 1.520 57.744 56.400 -0.293 0.000 0.804 77 E CB -0.341 29.221 29.700 -0.229 0.000 0.740 77 E HN 0.397 nan 8.360 nan 0.000 0.454 78 R N 0.079 120.476 120.500 -0.171 0.000 2.073 78 R HA -0.167 4.173 4.340 0.000 0.000 0.234 78 R C 2.277 178.528 176.300 -0.082 0.000 1.134 78 R CA 1.390 57.374 56.100 -0.194 0.000 0.952 78 R CB -0.355 29.688 30.300 -0.428 0.000 0.850 78 R HN 0.229 nan 8.270 nan 0.000 0.433 79 A N 1.450 124.231 122.820 -0.065 0.000 1.841 79 A HA -0.186 4.134 4.320 0.000 0.000 0.216 79 A C 2.247 179.800 177.584 -0.051 0.000 1.199 79 A CA 1.669 53.606 52.037 -0.167 0.000 0.621 79 A CB -0.933 17.576 19.000 -0.818 0.000 0.835 79 A HN 0.369 nan 8.150 nan 0.000 0.445 80 L N -0.919 120.242 121.223 -0.104 0.000 2.089 80 L HA -0.288 4.052 4.340 0.000 0.000 0.213 80 L C 2.821 179.738 176.870 0.079 0.000 1.079 80 L CA 2.102 56.855 54.840 -0.146 0.000 0.758 80 L CB -0.593 41.156 42.059 -0.517 0.000 0.891 80 L HN 0.543 nan 8.230 nan 0.000 0.433 81 R N 0.498 120.999 120.500 0.001 0.000 2.070 81 R HA -0.183 4.157 4.340 0.000 0.000 0.233 81 R C 1.800 178.143 176.300 0.072 0.000 1.137 81 R CA 2.124 58.246 56.100 0.037 0.000 0.945 81 R CB -0.181 30.101 30.300 -0.031 0.000 0.845 81 R HN 0.251 nan 8.270 nan 0.000 0.430 82 D N 0.179 120.619 120.400 0.066 0.000 2.218 82 D HA -0.110 4.531 4.640 0.000 0.000 0.204 82 D C 1.573 177.957 176.300 0.139 0.000 0.976 82 D CA 1.033 55.086 54.000 0.089 0.000 0.853 82 D CB 0.055 40.939 40.800 0.139 0.000 0.939 82 D HN 0.359 nan 8.370 nan 0.000 0.481 83 I N -1.020 119.678 120.570 0.214 0.000 3.251 83 I HA 0.059 4.229 4.170 0.000 0.000 0.277 83 I C 1.620 177.867 176.117 0.217 0.000 1.268 83 I CA 0.629 62.109 61.300 0.300 0.000 1.449 83 I CB 0.162 38.446 38.000 0.474 0.000 1.083 83 I HN 0.178 nan 8.210 nan 0.000 0.464 84 G N 0.302 109.208 108.800 0.176 0.000 2.184 84 G HA2 -0.230 3.730 3.960 0.000 0.000 0.206 84 G HA3 -0.230 3.730 3.960 0.000 0.000 0.206 84 G C 0.264 175.181 174.900 0.028 0.000 0.995 84 G CA -0.636 44.497 45.100 0.055 0.000 0.651 84 G HN 0.128 nan 8.290 nan 0.000 0.511 85 F N 1.035 120.985 119.950 0.002 0.000 2.472 85 F HA 0.374 4.902 4.527 0.000 0.000 0.312 85 F C 1.210 176.995 175.800 -0.026 0.000 1.256 85 F CA 0.244 58.235 58.000 -0.015 0.000 1.275 85 F CB 0.424 39.403 39.000 -0.036 0.000 1.228 85 F HN 0.072 nan 8.300 nan 0.000 0.567 86 N N 0.742 119.564 118.700 0.203 0.000 2.621 86 N HA 0.505 5.245 4.740 0.000 0.000 0.237 86 N C -1.819 173.735 175.510 0.074 0.000 0.997 86 N CA -0.269 52.840 53.050 0.099 0.000 0.918 86 N CB 0.618 39.148 38.487 0.071 0.000 1.122 86 N HN 0.378 nan 8.380 nan 0.000 0.510 87 V N 1.023 120.950 119.914 0.022 0.000 3.040 87 V HA 0.772 4.892 4.120 0.000 0.000 0.312 87 V C -0.726 175.339 176.094 -0.048 0.000 1.115 87 V CA -1.073 61.202 62.300 -0.041 0.000 0.998 87 V CB 1.931 33.676 31.823 -0.131 0.000 1.042 87 V HN 0.657 nan 8.190 nan 0.000 0.433 88 R N 0.558 121.022 120.500 -0.060 0.000 2.663 88 R HA 0.721 5.061 4.340 0.000 0.000 0.267 88 R C -0.948 175.320 176.300 -0.053 0.000 1.038 88 R CA -0.607 55.469 56.100 -0.040 0.000 0.886 88 R CB 1.581 31.874 30.300 -0.011 0.000 1.249 88 R HN 0.607 nan 8.270 nan 0.000 0.463 89 S N 1.054 116.745 115.700 -0.016 0.000 2.652 89 S HA 0.594 5.064 4.470 0.000 0.000 0.270 89 S C -0.160 174.455 174.600 0.025 0.000 1.243 89 S CA -0.667 57.519 58.200 -0.023 0.000 0.999 89 S CB 0.567 63.785 63.200 0.030 0.000 0.973 89 S HN 0.345 nan 8.310 nan 0.000 0.544 90 L N 1.142 122.356 121.223 -0.014 0.000 2.371 90 L HA 0.602 4.942 4.340 0.000 0.000 0.262 90 L C -1.251 175.621 176.870 0.003 0.000 1.006 90 L CA -0.751 54.103 54.840 0.023 0.000 0.818 90 L CB 1.405 43.480 42.059 0.026 0.000 1.354 90 L HN 0.380 nan 8.230 nan 0.000 0.415 91 L N 0.797 122.055 121.223 0.059 0.000 2.346 91 L HA 0.826 5.166 4.340 0.000 0.000 0.276 91 L C 0.172 177.087 176.870 0.075 0.000 1.006 91 L CA -0.347 54.518 54.840 0.041 0.000 0.817 91 L CB 1.951 44.057 42.059 0.080 0.000 1.272 91 L HN 0.729 nan 8.230 nan 0.000 0.421 92 G N 1.952 110.770 108.800 0.031 0.000 2.818 92 G HA2 0.717 4.677 3.960 0.000 0.000 0.286 92 G HA3 0.717 4.677 3.960 0.000 0.000 0.286 92 G C -1.296 173.678 174.900 0.123 0.000 1.364 92 G CA -0.797 44.390 45.100 0.144 0.000 0.938 92 G HN 0.493 nan 8.290 nan 0.000 0.490 93 R N -0.297 120.316 120.500 0.188 0.000 2.387 93 R HA 0.467 4.807 4.340 0.000 0.000 0.314 93 R C -0.843 175.579 176.300 0.203 0.000 0.958 93 R CA -0.680 55.508 56.100 0.147 0.000 0.846 93 R CB 2.381 32.742 30.300 0.103 0.000 1.147 93 R HN 0.241 nan 8.270 nan 0.000 0.447 94 V N 5.755 125.787 119.914 0.196 0.000 2.421 94 V HA 0.041 4.161 4.120 0.000 0.000 0.271 94 V C 1.348 177.559 176.094 0.195 0.000 1.031 94 V CA 0.279 62.731 62.300 0.252 0.000 1.032 94 V CB 0.144 32.125 31.823 0.263 0.000 1.009 94 V HN 0.773 nan 8.190 nan 0.000 0.477 95 I N 2.188 122.867 120.570 0.182 0.000 3.974 95 I HA 0.191 4.362 4.170 0.000 0.000 0.334 95 I C 1.542 177.724 176.117 0.109 0.000 1.437 95 I CA 0.046 61.413 61.300 0.111 0.000 1.113 95 I CB 0.019 38.053 38.000 0.056 0.000 1.063 95 I HN 0.428 nan 8.210 nan 0.000 0.400 96 L N 1.924 123.238 121.223 0.151 0.000 1.976 96 L HA -0.271 4.069 4.340 0.000 0.000 0.223 96 L C 2.863 179.823 176.870 0.150 0.000 1.081 96 L CA 2.581 57.509 54.840 0.148 0.000 0.784 96 L CB -0.586 41.559 42.059 0.142 0.000 0.896 96 L HN 0.587 nan 8.230 nan 0.000 0.438 97 S N -1.797 113.978 115.700 0.126 0.000 2.571 97 S HA -0.253 4.218 4.470 0.000 0.000 0.245 97 S C 0.846 175.575 174.600 0.216 0.000 0.976 97 S CA 0.590 58.868 58.200 0.130 0.000 0.954 97 S CB -0.669 62.586 63.200 0.092 0.000 0.756 97 S HN 0.604 nan 8.310 nan 0.000 0.535 98 H N 1.177 120.301 119.070 0.090 0.000 2.765 98 H HA -0.065 4.491 4.556 0.000 0.000 0.332 98 H C -2.600 172.774 175.328 0.075 0.000 1.180 98 H CA 0.516 56.615 56.048 0.086 0.000 1.142 98 H CB -1.985 27.826 29.762 0.082 0.000 1.576 98 H HN 0.393 nan 8.280 nan 0.000 0.420 99 P HA 0.200 nan 4.420 nan 0.000 0.272 99 P C 0.743 178.132 177.300 0.148 0.000 1.223 99 P CA 0.586 63.776 63.100 0.151 0.000 0.784 99 P CB 0.548 32.318 31.700 0.116 0.000 0.923 100 A N 1.521 124.418 122.820 0.128 0.000 1.902 100 A HA -0.015 4.306 4.320 0.000 0.000 0.217 100 A C 0.852 178.485 177.584 0.081 0.000 1.181 100 A CA 1.759 53.861 52.037 0.107 0.000 0.623 100 A CB -0.843 18.211 19.000 0.089 0.000 0.818 100 A HN 0.641 nan 8.150 nan 0.000 0.443 101 S N -1.663 114.080 115.700 0.071 0.000 2.541 101 S HA 0.617 5.087 4.470 0.000 0.000 0.280 101 S C -0.737 173.885 174.600 0.037 0.000 1.112 101 S CA -0.930 57.298 58.200 0.047 0.000 0.925 101 S CB 1.173 64.398 63.200 0.042 0.000 1.067 101 S HN 0.118 nan 8.310 nan 0.000 0.479 102 L N 2.667 123.902 121.223 0.020 0.000 2.653 102 L HA 0.213 4.553 4.340 0.000 0.000 0.288 102 L C -1.976 174.889 176.870 -0.009 0.000 1.243 102 L CA -0.042 54.805 54.840 0.011 0.000 0.906 102 L CB -0.931 41.129 42.059 0.001 0.000 1.154 102 L HN 0.591 nan 8.230 nan 0.000 0.498 103 P HA 0.424 nan 4.420 nan 0.000 0.281 103 P C -2.559 174.666 177.300 -0.126 0.000 1.281 103 P CA -1.293 61.775 63.100 -0.052 0.000 0.811 103 P CB 0.230 31.945 31.700 0.026 0.000 1.154 104 P HA 0.193 nan 4.420 nan 0.000 0.275 104 P C -0.645 176.536 177.300 -0.199 0.000 1.266 104 P CA -0.280 62.607 63.100 -0.354 0.000 0.793 104 P CB 0.553 31.792 31.700 -0.769 0.000 1.074 105 R N 0.146 120.554 120.500 -0.153 0.000 2.609 105 R HA 0.185 4.525 4.340 0.000 0.000 0.271 105 R C 0.852 177.170 176.300 0.030 0.000 1.403 105 R CA 0.083 56.165 56.100 -0.030 0.000 1.138 105 R CB -0.864 29.431 30.300 -0.008 0.000 1.142 105 R HN 0.433 nan 8.270 nan 0.000 0.559 106 T N -0.325 114.270 114.554 0.068 0.000 3.035 106 T HA -0.061 4.290 4.350 0.000 0.000 0.259 106 T C 0.097 174.861 174.700 0.106 0.000 1.078 106 T CA 0.806 63.015 62.100 0.181 0.000 1.132 106 T CB -0.092 68.902 68.868 0.209 0.000 0.900 106 T HN 0.458 nan 8.240 nan 0.000 0.480 107 H N 1.573 120.575 119.070 -0.114 0.000 2.459 107 H HA 0.606 5.163 4.556 0.000 0.000 0.332 107 H C -0.092 175.023 175.328 -0.356 0.000 1.094 107 H CA -0.920 54.935 56.048 -0.322 0.000 1.224 107 H CB 0.706 30.288 29.762 -0.301 0.000 1.449 107 H HN -0.011 nan 8.280 nan 0.000 0.484 108 R N 4.002 123.830 120.500 -1.121 0.000 2.598 108 R HA 0.581 4.922 4.340 0.000 0.000 0.279 108 R C -1.391 174.318 176.300 -0.985 0.000 0.984 108 R CA -0.797 54.832 56.100 -0.784 0.000 0.999 108 R CB 0.608 30.511 30.300 -0.661 0.000 1.114 108 R HN 0.589 nan 8.270 nan 0.000 0.493 109 L N 0.205 121.087 121.223 -0.568 0.000 2.838 109 L HA 0.518 4.858 4.340 0.000 0.000 0.266 109 L C -1.952 174.733 176.870 -0.309 0.000 1.040 109 L CA -0.973 53.597 54.840 -0.450 0.000 0.906 109 L CB 1.000 42.785 42.059 -0.456 0.000 1.501 109 L HN 0.494 nan 8.230 nan 0.000 0.407 110 L N 1.199 122.261 121.223 -0.269 0.000 2.330 110 L HA 0.760 5.100 4.340 0.000 0.000 0.271 110 L C -1.066 175.700 176.870 -0.173 0.000 1.013 110 L CA -0.857 53.837 54.840 -0.244 0.000 0.816 110 L CB 1.943 43.784 42.059 -0.363 0.000 1.287 110 L HN 0.680 nan 8.230 nan 0.000 0.435 111 L N 2.475 123.627 121.223 -0.120 0.000 2.356 111 L HA 0.677 5.017 4.340 0.000 0.000 0.277 111 L C -0.978 175.877 176.870 -0.026 0.000 0.996 111 L CA -0.293 54.518 54.840 -0.048 0.000 0.822 111 L CB 1.850 43.902 42.059 -0.013 0.000 1.256 111 L HN 0.256 nan 8.230 nan 0.000 0.413 112 V N 3.706 123.644 119.914 0.039 0.000 2.588 112 V HA 0.459 4.579 4.120 0.000 0.000 0.304 112 V C -0.824 175.385 176.094 0.191 0.000 1.042 112 V CA -0.734 61.614 62.300 0.079 0.000 0.877 112 V CB 1.777 33.617 31.823 0.028 0.000 0.996 112 V HN 0.747 nan 8.190 nan 0.000 0.425 113 D N 3.743 124.247 120.400 0.173 0.000 2.454 113 D HA 0.459 5.099 4.640 0.000 0.000 0.225 113 D C -1.185 175.228 176.300 0.188 0.000 1.081 113 D CA -0.007 54.106 54.000 0.188 0.000 0.864 113 D CB 1.723 42.592 40.800 0.115 0.000 1.040 113 D HN 0.322 nan 8.370 nan 0.000 0.517 114 V N 4.328 124.394 119.914 0.253 0.000 2.540 114 V HA 0.200 4.320 4.120 0.000 0.000 0.302 114 V C -0.018 176.203 176.094 0.211 0.000 1.035 114 V CA -0.990 61.402 62.300 0.153 0.000 0.873 114 V CB 1.537 33.382 31.823 0.036 0.000 0.992 114 V HN 0.692 nan 8.190 nan 0.000 0.428 115 E N 3.452 123.718 120.200 0.111 0.000 2.332 115 E HA -0.317 4.034 4.350 0.000 0.000 0.162 115 E C -0.037 176.649 176.600 0.144 0.000 1.637 115 E CA 0.718 57.187 56.400 0.115 0.000 0.654 115 E CB -1.645 28.127 29.700 0.120 0.000 1.072 115 E HN 0.846 nan 8.360 nan 0.000 0.336 116 D N -0.655 119.809 120.400 0.107 0.000 3.044 116 D HA -0.223 4.418 4.640 0.000 0.000 0.223 116 D C -0.006 176.353 176.300 0.098 0.000 1.191 116 D CA 2.052 56.105 54.000 0.089 0.000 0.881 116 D CB -0.452 40.386 40.800 0.064 0.000 1.115 116 D HN 0.804 nan 8.370 nan 0.000 0.408 117 E N -0.510 119.785 120.200 0.158 0.000 2.355 117 E HA 0.534 4.884 4.350 0.000 0.000 0.261 117 E C -0.114 176.576 176.600 0.150 0.000 0.943 117 E CA -0.686 55.772 56.400 0.098 0.000 0.806 117 E CB 1.449 31.166 29.700 0.029 0.000 1.286 117 E HN -0.054 nan 8.360 nan 0.000 0.424 118 Q N 0.735 120.530 119.800 -0.009 0.000 2.331 118 Q HA 0.332 4.672 4.340 0.000 0.000 0.267 118 Q C -1.486 174.478 176.000 -0.061 0.000 1.006 118 Q CA -0.555 55.280 55.803 0.053 0.000 0.818 118 Q CB 1.459 30.194 28.738 -0.006 0.000 1.276 118 Q HN 0.354 nan 8.270 nan 0.000 0.450 119 W N 3.090 124.373 121.300 -0.028 0.000 2.736 119 W HA 0.640 5.300 4.660 0.000 0.000 0.355 119 W C -0.306 176.168 176.519 -0.074 0.000 1.102 119 W CA -0.791 56.529 57.345 -0.041 0.000 1.164 119 W CB 0.970 30.432 29.460 0.004 0.000 1.422 119 W HN 0.446 nan 8.180 nan 0.000 0.572 120 I N 0.704 121.377 120.570 0.171 0.000 2.439 120 I HA 0.868 5.038 4.170 0.000 0.000 0.285 120 I C -0.427 175.728 176.117 0.064 0.000 1.021 120 I CA -1.108 60.210 61.300 0.029 0.000 1.091 120 I CB 1.358 39.308 38.000 -0.084 0.000 1.242 120 I HN 0.369 nan 8.210 nan 0.000 0.439 121 A N 4.190 127.024 122.820 0.023 0.000 2.324 121 A HA 0.770 5.090 4.320 0.000 0.000 0.330 121 A C -1.136 176.475 177.584 0.045 0.000 1.165 121 A CA -0.327 51.795 52.037 0.141 0.000 0.813 121 A CB 1.248 20.266 19.000 0.030 0.000 1.197 121 A HN 0.831 nan 8.150 nan 0.000 0.484 122 D N 0.855 121.384 120.400 0.216 0.000 2.764 122 D HA 0.326 4.966 4.640 0.000 0.000 0.227 122 D C -0.107 176.247 176.300 0.090 0.000 1.347 122 D CA -0.011 54.034 54.000 0.074 0.000 0.953 122 D CB 1.510 42.373 40.800 0.106 0.000 1.476 122 D HN 0.619 nan 8.370 nan 0.000 0.585 123 V N 1.597 121.485 119.914 -0.043 0.000 3.528 123 V HA 0.533 4.653 4.120 0.000 0.000 0.294 123 V C 1.246 177.355 176.094 0.024 0.000 1.404 123 V CA 0.708 62.941 62.300 -0.112 0.000 1.065 123 V CB 0.792 32.324 31.823 -0.486 0.000 0.904 123 V HN 0.514 nan 8.190 nan 0.000 0.435 124 G N -0.837 108.029 108.800 0.110 0.000 3.337 124 G HA2 0.092 4.052 3.960 0.000 0.000 0.246 124 G HA3 0.092 4.052 3.960 0.000 0.000 0.246 124 G C 0.777 175.928 174.900 0.419 0.000 1.131 124 G CA 0.043 45.293 45.100 0.249 0.000 0.773 124 G HN 0.425 nan 8.290 nan 0.000 0.544 125 F N 1.861 121.911 119.950 0.167 0.000 2.748 125 F HA 0.313 4.840 4.527 0.000 0.000 0.299 125 F C 1.733 177.330 175.800 -0.339 0.000 1.154 125 F CA 0.744 58.732 58.000 -0.020 0.000 1.446 125 F CB 0.317 39.248 39.000 -0.114 0.000 1.112 125 F HN 0.335 nan 8.300 nan 0.000 0.584 126 G N 0.170 108.592 108.800 -0.630 0.000 2.498 126 G HA2 -0.297 3.663 3.960 0.000 0.000 0.251 126 G HA3 -0.297 3.663 3.960 0.000 0.000 0.251 126 G C 1.160 175.746 174.900 -0.524 0.000 1.170 126 G CA -0.156 44.133 45.100 -1.352 0.000 0.944 126 G HN 0.706 nan 8.290 nan 0.000 0.567 127 G N -0.450 108.067 108.800 -0.472 0.000 2.766 127 G HA2 -0.196 3.764 3.960 0.000 0.000 0.222 127 G HA3 -0.196 3.764 3.960 0.000 0.000 0.222 127 G C 1.379 176.257 174.900 -0.038 0.000 1.225 127 G CA 2.199 47.183 45.100 -0.193 0.000 0.784 127 G HN 1.135 nan 8.290 nan 0.000 0.631 128 Q N 1.074 120.884 119.800 0.016 0.000 2.212 128 Q HA 0.276 4.616 4.340 0.000 0.000 0.213 128 Q C 0.676 176.792 176.000 0.193 0.000 0.874 128 Q CA -0.012 55.842 55.803 0.085 0.000 0.965 128 Q CB 0.137 28.787 28.738 -0.146 0.000 1.074 128 Q HN 0.401 nan 8.270 nan 0.000 0.473 129 T N 0.246 114.919 114.554 0.199 0.000 2.855 129 T HA 0.063 4.414 4.350 0.000 0.000 0.322 129 T C 0.611 175.377 174.700 0.109 0.000 1.088 129 T CA -0.229 61.978 62.100 0.177 0.000 1.104 129 T CB 0.599 69.541 68.868 0.125 0.000 0.996 129 T HN 0.216 nan 8.240 nan 0.000 0.549 130 L N 1.637 122.848 121.223 -0.020 0.000 2.476 130 L HA 0.236 4.576 4.340 0.000 0.000 0.264 130 L C 1.531 178.441 176.870 0.067 0.000 1.224 130 L CA -0.143 54.598 54.840 -0.164 0.000 0.821 130 L CB 0.214 42.123 42.059 -0.249 0.000 1.101 130 L HN 0.966 nan 8.230 nan 0.000 0.488 131 T N -2.599 111.909 114.554 -0.076 0.000 3.275 131 T HA 0.623 4.973 4.350 0.000 0.000 0.298 131 T C -0.223 174.257 174.700 -0.368 0.000 0.988 131 T CA -0.022 62.067 62.100 -0.019 0.000 0.936 131 T CB 0.503 69.492 68.868 0.202 0.000 1.159 131 T HN 0.686 nan 8.240 nan 0.000 0.519 132 A N 1.370 123.744 122.820 -0.744 0.000 2.582 132 A HA 0.749 5.069 4.320 0.000 0.000 0.297 132 A C -3.306 174.053 177.584 -0.374 0.000 1.059 132 A CA -1.475 50.253 52.037 -0.516 0.000 0.705 132 A CB 0.847 19.783 19.000 -0.108 0.000 1.279 132 A HN 0.050 nan 8.150 nan 0.000 0.404 133 P HA 0.427 nan 4.420 nan 0.000 0.270 133 P C -0.742 176.748 177.300 0.316 0.000 1.227 133 P CA 0.082 63.269 63.100 0.145 0.000 0.788 133 P CB 0.384 32.123 31.700 0.065 0.000 0.926 134 L N 0.533 121.989 121.223 0.388 0.000 2.350 134 L HA 0.510 4.850 4.340 0.000 0.000 0.260 134 L C 0.505 177.402 176.870 0.044 0.000 1.015 134 L CA -1.073 53.898 54.840 0.217 0.000 0.821 134 L CB 2.169 44.249 42.059 0.035 0.000 1.370 134 L HN 0.259 nan 8.230 nan 0.000 0.416 135 R N 1.066 121.350 120.500 -0.361 0.000 2.410 135 R HA 0.419 4.759 4.340 0.000 0.000 0.288 135 R C -0.576 175.509 176.300 -0.358 0.000 1.051 135 R CA -0.672 55.008 56.100 -0.701 0.000 1.021 135 R CB 1.049 30.905 30.300 -0.740 0.000 1.032 135 R HN 0.445 nan 8.270 nan 0.000 0.481 136 L N 3.925 124.924 121.223 -0.374 0.000 2.454 136 L HA 0.075 4.415 4.340 0.000 0.000 0.284 136 L C -0.202 176.616 176.870 -0.087 0.000 1.139 136 L CA 0.730 55.327 54.840 -0.406 0.000 0.911 136 L CB -0.181 41.573 42.059 -0.509 0.000 1.262 136 L HN 0.530 nan 8.230 nan 0.000 0.453 137 Q N 2.017 121.870 119.800 0.088 0.000 2.426 137 Q HA 0.528 4.868 4.340 0.000 0.000 0.278 137 Q C -1.076 175.047 176.000 0.206 0.000 1.007 137 Q CA -0.745 55.170 55.803 0.188 0.000 0.850 137 Q CB 2.463 31.211 28.738 0.017 0.000 1.427 137 Q HN 0.638 nan 8.270 nan 0.000 0.391 138 A N 1.142 124.037 122.820 0.125 0.000 2.257 138 A HA 0.492 4.812 4.320 0.000 0.000 0.289 138 A C 0.344 177.903 177.584 -0.041 0.000 1.095 138 A CA 0.497 52.545 52.037 0.017 0.000 0.836 138 A CB 0.369 19.316 19.000 -0.088 0.000 1.111 138 A HN 0.955 nan 8.150 nan 0.000 0.497 139 E N -1.148 118.988 120.200 -0.106 0.000 4.931 139 E HA -0.270 4.080 4.350 0.000 0.000 0.176 139 E C 0.228 176.780 176.600 -0.080 0.000 1.336 139 E CA 2.186 58.514 56.400 -0.120 0.000 2.234 139 E CB -1.828 27.832 29.700 -0.066 0.000 1.887 139 E HN 0.667 nan 8.360 nan 0.000 0.354 140 I N 1.784 122.336 120.570 -0.030 0.000 3.311 140 I HA -0.158 4.013 4.170 0.000 0.000 0.304 140 I C 0.590 176.729 176.117 0.036 0.000 1.245 140 I CA 0.721 62.026 61.300 0.008 0.000 1.369 140 I CB -0.360 37.640 38.000 0.000 0.000 1.433 140 I HN 0.306 nan 8.210 nan 0.000 0.525 141 A N 8.061 130.946 122.820 0.108 0.000 2.489 141 A HA 0.145 4.465 4.320 0.000 0.000 0.289 141 A C 0.418 178.120 177.584 0.196 0.000 1.216 141 A CA -0.218 51.960 52.037 0.235 0.000 0.883 141 A CB -0.162 19.055 19.000 0.362 0.000 1.110 141 A HN 0.741 nan 8.150 nan 0.000 0.523 142 Q N 1.219 121.138 119.800 0.198 0.000 2.299 142 Q HA 0.345 4.685 4.340 0.000 0.000 0.246 142 Q C -0.401 175.740 176.000 0.236 0.000 0.935 142 Q CA -0.374 55.539 55.803 0.183 0.000 0.887 142 Q CB 0.867 29.695 28.738 0.149 0.000 1.223 142 Q HN 0.742 nan 8.270 nan 0.000 0.439 143 Q N 0.657 120.572 119.800 0.191 0.000 2.274 143 Q HA 0.450 4.791 4.340 0.000 0.000 0.260 143 Q C -1.251 174.867 176.000 0.196 0.000 0.974 143 Q CA 0.003 55.914 55.803 0.181 0.000 0.876 143 Q CB 2.159 30.970 28.738 0.121 0.000 1.297 143 Q HN 0.546 nan 8.270 nan 0.000 0.446 144 T N 3.482 118.168 114.554 0.219 0.000 2.909 144 T HA 0.393 4.743 4.350 0.000 0.000 0.299 144 T C -2.128 172.675 174.700 0.172 0.000 1.073 144 T CA -1.818 60.410 62.100 0.213 0.000 0.999 144 T CB 1.309 70.367 68.868 0.317 0.000 1.098 144 T HN 0.347 nan 8.240 nan 0.000 0.477 145 P HA -0.122 nan 4.420 nan 0.000 0.219 145 P C 0.142 177.360 177.300 -0.136 0.000 1.145 145 P CA 1.512 64.631 63.100 0.032 0.000 0.813 145 P CB 0.117 31.887 31.700 0.118 0.000 0.771 146 H N -3.361 115.741 119.070 0.054 0.000 3.078 146 H HA 0.558 5.114 4.556 0.000 0.000 0.263 146 H C 0.878 176.227 175.328 0.035 0.000 1.177 146 H CA 0.254 56.304 56.048 0.003 0.000 1.128 146 H CB 0.628 30.351 29.762 -0.066 0.000 1.623 146 H HN 0.054 nan 8.280 nan 0.000 0.592 147 G N -0.537 108.374 108.800 0.185 0.000 2.322 147 G HA2 0.240 4.200 3.960 0.000 0.000 0.295 147 G HA3 0.240 4.200 3.960 0.000 0.000 0.295 147 G C -1.741 173.162 174.900 0.004 0.000 1.369 147 G CA -0.951 44.165 45.100 0.027 0.000 0.821 147 G HN 0.084 nan 8.290 nan 0.000 0.536 148 E N -0.412 119.666 120.200 -0.203 0.000 2.158 148 E HA 0.669 5.019 4.350 0.000 0.000 0.271 148 E C -1.273 175.242 176.600 -0.140 0.000 0.911 148 E CA -0.618 55.747 56.400 -0.058 0.000 0.767 148 E CB 1.303 30.956 29.700 -0.079 0.000 1.120 148 E HN 0.413 nan 8.360 nan 0.000 0.405 149 Y N 1.698 122.195 120.300 0.329 0.000 2.662 149 Y HA 0.595 5.145 4.550 0.000 0.000 0.335 149 Y C -0.089 175.967 175.900 0.261 0.000 1.066 149 Y CA -0.983 57.353 58.100 0.394 0.000 1.116 149 Y CB 1.682 40.249 38.460 0.178 0.000 1.308 149 Y HN 0.540 nan 8.280 nan 0.000 0.502 150 R N -0.137 120.459 120.500 0.161 0.000 2.690 150 R HA 0.767 5.107 4.340 0.000 0.000 0.269 150 R C -2.607 173.618 176.300 -0.126 0.000 1.037 150 R CA -0.865 55.145 56.100 -0.151 0.000 0.877 150 R CB 1.108 31.006 30.300 -0.671 0.000 1.255 150 R HN 0.617 nan 8.270 nan 0.000 0.467 151 L N 1.687 122.874 121.223 -0.059 0.000 2.342 151 L HA 0.651 4.991 4.340 0.000 0.000 0.271 151 L C -0.600 176.292 176.870 0.036 0.000 1.008 151 L CA -1.226 53.654 54.840 0.067 0.000 0.818 151 L CB 2.154 44.344 42.059 0.218 0.000 1.296 151 L HN 0.504 nan 8.230 nan 0.000 0.427 152 M N 2.129 121.758 119.600 0.048 0.000 2.457 152 M HA 0.409 4.889 4.480 0.000 0.000 0.300 152 M C -0.980 175.219 176.300 -0.169 0.000 1.141 152 M CA -0.476 54.773 55.300 -0.084 0.000 0.901 152 M CB 2.193 34.717 32.600 -0.127 0.000 1.687 152 M HN 0.524 nan 8.290 nan 0.000 0.449 153 Q N 1.420 120.996 119.800 -0.374 0.000 2.271 153 Q HA 0.409 4.749 4.340 0.000 0.000 0.258 153 Q C -0.762 175.010 176.000 -0.380 0.000 0.936 153 Q CA -0.260 55.167 55.803 -0.625 0.000 0.909 153 Q CB 1.890 30.130 28.738 -0.831 0.000 1.253 153 Q HN 0.536 nan 8.270 nan 0.000 0.440 154 E N 1.821 121.818 120.200 -0.338 0.000 2.873 154 E HA 0.361 4.711 4.350 0.000 0.000 0.232 154 E C -0.098 176.370 176.600 -0.220 0.000 1.123 154 E CA -0.265 56.004 56.400 -0.217 0.000 0.809 154 E CB 1.039 30.652 29.700 -0.145 0.000 1.366 154 E HN 0.939 nan 8.360 nan 0.000 0.400 155 G N 1.567 110.224 108.800 -0.238 0.000 2.496 155 G HA2 -0.331 3.629 3.960 0.000 0.000 0.243 155 G HA3 -0.331 3.629 3.960 0.000 0.000 0.243 155 G C 0.718 175.456 174.900 -0.271 0.000 1.176 155 G CA 0.055 45.035 45.100 -0.201 0.000 0.940 155 G HN 0.557 nan 8.290 nan 0.000 0.573 156 S N -0.504 115.074 115.700 -0.202 0.000 2.556 156 S HA 0.466 4.936 4.470 0.000 0.000 0.216 156 S C 0.947 175.434 174.600 -0.190 0.000 0.970 156 S CA 1.381 59.469 58.200 -0.185 0.000 0.912 156 S CB 0.220 63.370 63.200 -0.083 0.000 0.790 156 S HN 2.022 nan 8.310 nan 0.000 0.504 157 T N 0.347 114.765 114.554 -0.227 0.000 2.824 157 T HA 0.609 4.959 4.350 0.000 0.000 0.280 157 T C -0.939 173.588 174.700 -0.288 0.000 0.995 157 T CA -0.750 61.248 62.100 -0.169 0.000 1.009 157 T CB 0.506 69.320 68.868 -0.090 0.000 0.955 157 T HN 0.402 nan 8.240 nan 0.000 0.452 158 W N 2.979 123.973 121.300 -0.510 0.000 2.497 158 W HA 0.728 5.388 4.660 0.000 0.000 0.359 158 W C -0.675 175.675 176.519 -0.281 0.000 1.131 158 W CA -1.036 56.010 57.345 -0.499 0.000 1.280 158 W CB 0.871 29.828 29.460 -0.837 0.000 1.319 158 W HN 0.507 nan 8.180 nan 0.000 0.626 159 I N 2.345 123.006 120.570 0.151 0.000 2.534 159 I HA 0.286 4.457 4.170 0.000 0.000 0.288 159 I C -0.971 175.206 176.117 0.100 0.000 1.077 159 I CA -0.931 60.444 61.300 0.125 0.000 1.051 159 I CB 1.476 39.495 38.000 0.032 0.000 1.234 159 I HN 0.172 nan 8.210 nan 0.000 0.425 160 L N 7.098 128.300 121.223 -0.036 0.000 2.295 160 L HA 0.755 5.095 4.340 0.000 0.000 0.285 160 L C -0.704 176.075 176.870 -0.151 0.000 1.035 160 L CA 0.404 55.149 54.840 -0.157 0.000 0.806 160 L CB 1.039 42.808 42.059 -0.483 0.000 1.214 160 L HN 0.782 nan 8.230 nan 0.000 0.426 161 Q N 3.977 123.795 119.800 0.029 0.000 2.495 161 Q HA 0.621 4.961 4.340 0.000 0.000 0.287 161 Q C -1.458 174.864 176.000 0.537 0.000 1.078 161 Q CA -0.862 55.081 55.803 0.233 0.000 0.793 161 Q CB 2.125 30.995 28.738 0.221 0.000 1.459 161 Q HN 0.579 nan 8.270 nan 0.000 0.422 162 F N -1.372 118.722 119.950 0.239 0.000 2.546 162 F HA 0.695 5.222 4.527 0.000 0.000 0.320 162 F C -0.590 175.194 175.800 -0.027 0.000 1.076 162 F CA -1.705 56.318 58.000 0.038 0.000 0.928 162 F CB 1.242 40.070 39.000 -0.287 0.000 1.189 162 F HN 0.411 nan 8.300 nan 0.000 0.465 163 R N 2.551 122.765 120.500 -0.476 0.000 2.539 163 R HA 0.282 4.622 4.340 0.000 0.000 0.275 163 R C -0.963 174.869 176.300 -0.780 0.000 1.077 163 R CA -0.047 55.515 56.100 -0.897 0.000 1.097 163 R CB 0.248 29.966 30.300 -0.972 0.000 1.018 163 R HN 1.052 nan 8.270 nan 0.000 0.483 164 H N 1.665 120.208 119.070 -0.879 0.000 3.156 164 H HA 0.001 4.558 4.556 0.000 0.000 0.319 164 H C -1.097 173.993 175.328 -0.398 0.000 1.067 164 H CA -0.398 55.240 56.048 -0.684 0.000 1.417 164 H CB 0.386 29.543 29.762 -1.007 0.000 2.050 164 H HN 0.872 nan 8.280 nan 0.000 0.473 165 H N 3.937 122.464 119.070 -0.907 0.000 2.496 165 H HA -0.165 4.391 4.556 0.000 0.000 0.323 165 H C 0.261 175.425 175.328 -0.272 0.000 1.054 165 H CA 1.623 57.315 56.048 -0.594 0.000 1.095 165 H CB -0.931 28.415 29.762 -0.694 0.000 1.595 165 H HN 0.793 nan 8.280 nan 0.000 0.388 166 E N -0.310 119.690 120.200 -0.334 0.000 2.722 166 E HA -0.283 4.067 4.350 0.000 0.000 0.265 166 E C 0.139 176.649 176.600 -0.151 0.000 1.081 166 E CA 1.681 57.922 56.400 -0.265 0.000 0.781 166 E CB -1.504 28.038 29.700 -0.264 0.000 1.372 166 E HN 0.961 nan 8.360 nan 0.000 0.423 167 H N -3.467 115.400 119.070 -0.337 0.000 3.042 167 H HA 0.403 4.959 4.556 0.000 0.000 0.346 167 H C -0.645 174.517 175.328 -0.277 0.000 1.294 167 H CA -0.980 54.926 56.048 -0.237 0.000 1.141 167 H CB 0.133 29.849 29.762 -0.076 0.000 1.872 167 H HN -0.019 nan 8.280 nan 0.000 0.541 168 W N 0.934 122.176 121.300 -0.096 0.000 2.303 168 W HA 0.464 5.124 4.660 0.000 0.000 0.334 168 W C 0.334 176.818 176.519 -0.059 0.000 1.197 168 W CA -0.218 57.050 57.345 -0.129 0.000 1.262 168 W CB 1.012 30.466 29.460 -0.010 0.000 1.153 168 W HN 0.548 nan 8.180 nan 0.000 0.596 169 Q N 1.648 121.615 119.800 0.278 0.000 2.263 169 Q HA 0.261 4.602 4.340 0.000 0.000 0.262 169 Q C -1.060 175.180 176.000 0.401 0.000 0.984 169 Q CA -0.408 55.585 55.803 0.317 0.000 0.813 169 Q CB 1.711 30.580 28.738 0.219 0.000 1.299 169 Q HN 0.428 nan 8.270 nan 0.000 0.428 170 S N 4.247 120.100 115.700 0.255 0.000 2.549 170 S HA 0.181 4.652 4.470 0.000 0.000 0.283 170 S C 0.831 175.488 174.600 0.096 0.000 1.320 170 S CA 0.149 58.433 58.200 0.140 0.000 1.058 170 S CB 0.660 63.897 63.200 0.062 0.000 0.882 170 S HN 0.685 nan 8.310 nan 0.000 0.498 171 M N 1.417 120.976 119.600 -0.068 0.000 2.718 171 M HA 0.221 4.701 4.480 0.000 0.000 0.259 171 M C -0.414 175.856 176.300 -0.049 0.000 1.240 171 M CA 0.633 55.826 55.300 -0.179 0.000 1.210 171 M CB 0.314 32.570 32.600 -0.572 0.000 1.281 171 M HN 0.841 nan 8.290 nan 0.000 0.515 172 Y N -1.608 118.622 120.300 -0.117 0.000 2.713 172 Y HA 0.573 5.123 4.550 0.000 0.000 0.335 172 Y C -1.159 174.808 175.900 0.112 0.000 1.222 172 Y CA -2.733 55.354 58.100 -0.021 0.000 1.061 172 Y CB 0.532 38.931 38.460 -0.101 0.000 1.314 172 Y HN 0.193 nan 8.280 nan 0.000 0.453 173 C N 1.375 120.967 119.300 0.486 0.000 2.779 173 C HA 1.016 5.476 4.460 0.000 0.000 0.314 173 C C -0.905 174.458 174.990 0.622 0.000 1.231 173 C CA -1.020 58.274 59.018 0.460 0.000 1.652 173 C CB 0.631 28.496 27.740 0.208 0.000 2.198 173 C HN 1.394 nan 8.230 nan 0.000 0.483 174 F N 0.063 120.149 119.950 0.227 0.000 2.900 174 F HA 0.776 5.303 4.527 0.000 0.000 0.321 174 F C -1.569 174.356 175.800 0.207 0.000 1.160 174 F CA -0.835 57.275 58.000 0.184 0.000 0.890 174 F CB 0.359 39.467 39.000 0.181 0.000 1.334 174 F HN 0.774 nan 8.300 nan 0.000 0.459 175 D N 0.045 120.551 120.400 0.177 0.000 2.610 175 D HA 0.451 5.092 4.640 0.000 0.000 0.271 175 D C -0.522 175.888 176.300 0.183 0.000 1.174 175 D CA -0.652 53.386 54.000 0.063 0.000 0.949 175 D CB 1.086 41.921 40.800 0.058 0.000 1.430 175 D HN 0.512 nan 8.370 nan 0.000 0.467 176 L N 0.627 121.936 121.223 0.142 0.000 2.713 176 L HA 0.339 4.679 4.340 0.000 0.000 0.245 176 L C 1.218 178.145 176.870 0.095 0.000 1.169 176 L CA 0.300 55.220 54.840 0.133 0.000 0.962 176 L CB -0.948 41.180 42.059 0.115 0.000 1.161 176 L HN 0.604 nan 8.230 nan 0.000 0.427 177 G N -0.732 108.119 108.800 0.086 0.000 2.441 177 G HA2 0.332 4.292 3.960 0.000 0.000 0.243 177 G HA3 0.332 4.292 3.960 0.000 0.000 0.243 177 G C 0.055 174.978 174.900 0.039 0.000 1.281 177 G CA -0.468 44.662 45.100 0.051 0.000 0.854 177 G HN -0.048 nan 8.290 nan 0.000 0.560 178 V N 2.404 122.328 119.914 0.018 0.000 2.963 178 V HA 0.149 4.270 4.120 0.000 0.000 0.306 178 V C 0.146 176.228 176.094 -0.020 0.000 1.077 178 V CA -0.003 62.299 62.300 0.003 0.000 1.124 178 V CB 1.196 33.015 31.823 -0.006 0.000 0.987 178 V HN 0.714 nan 8.190 nan 0.000 0.487 179 Q N 2.207 121.983 119.800 -0.039 0.000 2.451 179 Q HA 0.569 4.909 4.340 0.000 0.000 0.281 179 Q C -1.189 174.722 176.000 -0.148 0.000 1.099 179 Q CA -0.820 54.914 55.803 -0.116 0.000 0.806 179 Q CB 2.545 31.190 28.738 -0.154 0.000 1.419 179 Q HN 0.667 nan 8.270 nan 0.000 0.427 180 Q N 0.733 120.398 119.800 -0.224 0.000 2.399 180 Q HA 0.299 4.639 4.340 0.000 0.000 0.276 180 Q C 0.721 176.577 176.000 -0.240 0.000 1.098 180 Q CA -0.850 54.851 55.803 -0.171 0.000 0.827 180 Q CB 1.538 30.203 28.738 -0.121 0.000 1.386 180 Q HN 0.500 nan 8.270 nan 0.000 0.443 181 Q N 0.682 120.419 119.800 -0.105 0.000 2.156 181 Q HA -0.187 4.154 4.340 0.000 0.000 0.211 181 Q C 1.751 177.696 176.000 -0.093 0.000 0.995 181 Q CA 2.431 58.213 55.803 -0.034 0.000 0.877 181 Q CB -0.103 28.631 28.738 -0.005 0.000 0.920 181 Q HN 0.818 nan 8.270 nan 0.000 0.416 182 S N 0.473 116.103 115.700 -0.116 0.000 2.402 182 S HA -0.132 4.338 4.470 0.000 0.000 0.229 182 S C 1.405 175.913 174.600 -0.153 0.000 1.021 182 S CA 1.153 59.285 58.200 -0.114 0.000 0.974 182 S CB -0.167 62.973 63.200 -0.100 0.000 0.800 182 S HN 0.245 nan 8.310 nan 0.000 0.484 183 D N 1.552 121.817 120.400 -0.225 0.000 2.182 183 D HA -0.101 4.539 4.640 0.000 0.000 0.201 183 D C 1.700 177.854 176.300 -0.243 0.000 0.986 183 D CA 1.365 55.218 54.000 -0.245 0.000 0.847 183 D CB -0.381 40.241 40.800 -0.296 0.000 0.942 183 D HN 0.681 nan 8.370 nan 0.000 0.467 184 H N -0.459 118.551 119.070 -0.100 0.000 2.403 184 H HA 0.008 4.565 4.556 0.000 0.000 0.298 184 H C 2.305 177.361 175.328 -0.454 0.000 1.059 184 H CA 0.386 56.305 56.048 -0.215 0.000 1.363 184 H CB 0.321 30.045 29.762 -0.063 0.000 1.410 184 H HN -0.074 nan 8.280 nan 0.000 0.528 185 V N 1.002 120.829 119.914 -0.144 0.000 2.287 185 V HA -0.337 3.783 4.120 0.000 0.000 0.248 185 V C 2.437 178.451 176.094 -0.132 0.000 1.053 185 V CA 2.063 64.274 62.300 -0.150 0.000 1.027 185 V CB -0.514 31.253 31.823 -0.093 0.000 0.646 185 V HN 0.441 nan 8.190 nan 0.000 0.447 186 M N 0.749 120.288 119.600 -0.102 0.000 2.086 186 M HA -0.106 4.374 4.480 0.000 0.000 0.261 186 M C 2.115 178.436 176.300 0.035 0.000 1.067 186 M CA 2.338 57.638 55.300 -0.000 0.000 1.116 186 M CB -0.664 31.921 32.600 -0.025 0.000 1.348 186 M HN 0.395 nan 8.290 nan 0.000 0.407 187 G N 0.421 109.141 108.800 -0.133 0.000 2.440 187 G HA2 -0.320 3.640 3.960 0.000 0.000 0.218 187 G HA3 -0.320 3.640 3.960 0.000 0.000 0.218 187 G C 1.363 176.089 174.900 -0.290 0.000 1.154 187 G CA 1.258 46.291 45.100 -0.111 0.000 0.767 187 G HN 0.630 nan 8.290 nan 0.000 0.552 188 N N -0.233 117.952 118.700 -0.858 0.000 2.142 188 N HA -0.128 4.612 4.740 0.000 0.000 0.186 188 N C 2.041 177.588 175.510 0.062 0.000 1.023 188 N CA 1.051 53.821 53.050 -0.467 0.000 0.852 188 N CB -0.230 37.995 38.487 -0.435 0.000 0.998 188 N HN 0.262 nan 8.380 nan 0.000 0.424 189 F N 1.798 121.745 119.950 -0.004 0.000 2.126 189 F HA -0.173 4.354 4.527 0.000 0.000 0.299 189 F C 2.339 178.295 175.800 0.260 0.000 1.096 189 F CA 1.406 59.508 58.000 0.170 0.000 1.255 189 F CB -0.688 38.381 39.000 0.115 0.000 0.997 189 F HN 0.212 nan 8.300 nan 0.000 0.479 190 W N 0.893 122.260 121.300 0.111 0.000 2.329 190 W HA -0.246 4.414 4.660 0.000 0.000 0.324 190 W C 2.381 178.936 176.519 0.061 0.000 1.222 190 W CA 2.194 59.566 57.345 0.044 0.000 1.270 190 W CB -0.964 28.518 29.460 0.037 0.000 1.167 190 W HN -0.016 nan 8.180 nan 0.000 0.467 191 S N 0.838 116.698 115.700 0.267 0.000 2.387 191 S HA -0.193 4.277 4.470 0.000 0.000 0.230 191 S C 1.934 176.539 174.600 0.008 0.000 1.035 191 S CA 1.956 60.254 58.200 0.164 0.000 1.014 191 S CB -0.659 62.594 63.200 0.088 0.000 0.836 191 S HN 0.414 nan 8.310 nan 0.000 0.466 192 A N -0.131 122.644 122.820 -0.075 0.000 2.081 192 A HA 0.067 4.387 4.320 0.000 0.000 0.214 192 A C 1.603 178.855 177.584 -0.553 0.000 1.158 192 A CA 0.592 52.461 52.037 -0.280 0.000 0.724 192 A CB -0.196 18.613 19.000 -0.319 0.000 0.826 192 A HN 0.547 nan 8.150 nan 0.000 0.463 193 H N -4.155 114.701 119.070 -0.355 0.000 3.017 193 H HA 0.029 4.585 4.556 0.000 0.000 0.255 193 H C -0.367 174.723 175.328 -0.396 0.000 0.990 193 H CA -0.521 55.257 56.048 -0.450 0.000 1.205 193 H CB -0.036 29.238 29.762 -0.812 0.000 1.460 193 H HN 0.569 nan 8.280 nan 0.000 0.478 194 W N 5.657 126.613 121.300 -0.573 0.000 2.591 194 W HA 0.106 4.766 4.660 0.000 0.000 0.330 194 W C -1.625 174.643 176.519 -0.419 0.000 1.435 194 W CA -2.194 54.743 57.345 -0.680 0.000 1.350 194 W CB 0.493 29.071 29.460 -1.469 0.000 1.434 194 W HN 0.029 nan 8.180 nan 0.000 0.553 195 P HA -0.346 nan 4.420 nan 0.000 0.220 195 P C 1.117 178.159 177.300 -0.430 0.000 1.155 195 P CA 2.265 65.067 63.100 -0.496 0.000 0.880 195 P CB 0.230 31.634 31.700 -0.493 0.000 0.790 196 Q N -1.042 118.245 119.800 -0.856 0.000 2.403 196 Q HA 0.095 4.435 4.340 0.000 0.000 0.203 196 Q C 0.662 176.658 176.000 -0.007 0.000 0.932 196 Q CA 0.212 55.736 55.803 -0.465 0.000 0.945 196 Q CB -0.362 27.925 28.738 -0.751 0.000 1.045 196 Q HN 0.174 nan 8.270 nan 0.000 0.511 197 S N 2.195 117.929 115.700 0.057 0.000 2.515 197 S HA -0.039 4.431 4.470 0.000 0.000 0.285 197 S C 1.447 176.130 174.600 0.139 0.000 1.265 197 S CA -0.377 57.944 58.200 0.202 0.000 1.079 197 S CB 0.292 63.558 63.200 0.110 0.000 0.877 197 S HN 0.482 nan 8.310 nan 0.000 0.493 198 H N 4.999 124.114 119.070 0.075 0.000 2.422 198 H HA -0.154 4.402 4.556 0.000 0.000 0.298 198 H C 1.128 176.300 175.328 -0.260 0.000 1.098 198 H CA 1.687 57.650 56.048 -0.143 0.000 1.315 198 H CB -0.628 28.966 29.762 -0.281 0.000 1.382 198 H HN 0.761 nan 8.280 nan 0.000 0.523 199 F N 1.670 121.273 119.950 -0.579 0.000 2.529 199 F HA -0.017 4.510 4.527 0.000 0.000 0.297 199 F C 2.258 177.930 175.800 -0.214 0.000 1.114 199 F CA 0.930 58.747 58.000 -0.304 0.000 1.467 199 F CB -0.108 38.784 39.000 -0.181 0.000 1.096 199 F HN 0.146 nan 8.300 nan 0.000 0.586 200 R N -1.236 119.157 120.500 -0.178 0.000 2.362 200 R HA 0.109 4.449 4.340 0.000 0.000 0.227 200 R C 0.583 176.556 176.300 -0.545 0.000 0.905 200 R CA 0.189 56.073 56.100 -0.359 0.000 1.067 200 R CB -0.015 29.969 30.300 -0.526 0.000 1.078 200 R HN 0.369 nan 8.270 nan 0.000 0.516 201 H N -0.141 118.806 119.070 -0.205 0.000 2.784 201 H HA 0.183 4.739 4.556 0.000 0.000 0.273 201 H C -0.277 174.661 175.328 -0.651 0.000 1.112 201 H CA 0.203 56.032 56.048 -0.366 0.000 1.162 201 H CB 0.512 30.023 29.762 -0.419 0.000 1.586 201 H HN 0.370 nan 8.280 nan 0.000 0.548 202 H N -2.019 116.947 119.070 -0.173 0.000 3.081 202 H HA 0.157 4.713 4.556 0.000 0.000 0.322 202 H C -1.540 173.838 175.328 0.084 0.000 1.266 202 H CA -1.114 54.815 56.048 -0.199 0.000 1.279 202 H CB 1.096 30.702 29.762 -0.259 0.000 1.954 202 H HN -0.063 nan 8.280 nan 0.000 0.530 203 L N 2.465 123.859 121.223 0.285 0.000 2.416 203 L HA 0.362 4.702 4.340 0.000 0.000 0.272 203 L C -1.117 175.782 176.870 0.048 0.000 1.161 203 L CA 0.073 54.994 54.840 0.135 0.000 0.845 203 L CB 0.403 42.492 42.059 0.051 0.000 1.119 203 L HN 0.553 nan 8.230 nan 0.000 0.464 204 L N 6.695 127.966 121.223 0.081 0.000 2.406 204 L HA 0.575 4.915 4.340 0.000 0.000 0.272 204 L C -0.595 176.342 176.870 0.113 0.000 0.980 204 L CA -0.301 54.602 54.840 0.106 0.000 0.831 204 L CB 1.792 44.019 42.059 0.279 0.000 1.253 204 L HN 0.708 nan 8.230 nan 0.000 0.406 205 M N 3.567 123.187 119.600 0.033 0.000 2.446 205 M HA 0.619 5.099 4.480 0.000 0.000 0.294 205 M C -1.671 174.674 176.300 0.075 0.000 1.158 205 M CA -0.304 54.943 55.300 -0.089 0.000 0.899 205 M CB 2.708 34.916 32.600 -0.654 0.000 1.687 205 M HN 0.705 nan 8.290 nan 0.000 0.455 206 C N 4.012 123.466 119.300 0.257 0.000 2.811 206 C HA 0.771 5.231 4.460 0.000 0.000 0.352 206 C C -1.595 173.655 174.990 0.434 0.000 1.098 206 C CA -0.484 58.758 59.018 0.374 0.000 1.295 206 C CB 1.818 29.662 27.740 0.172 0.000 1.758 206 C HN 1.069 nan 8.230 nan 0.000 0.488 207 R N 3.949 124.764 120.500 0.525 0.000 2.795 207 R HA 0.577 4.917 4.340 0.000 0.000 0.275 207 R C -1.258 175.291 176.300 0.416 0.000 0.981 207 R CA -0.460 55.882 56.100 0.403 0.000 0.917 207 R CB 1.601 32.160 30.300 0.432 0.000 1.202 207 R HN 0.971 nan 8.270 nan 0.000 0.469 208 H N 2.852 121.998 119.070 0.126 0.000 2.499 208 H HA 0.423 4.980 4.556 0.000 0.000 0.340 208 H C -0.507 174.908 175.328 0.145 0.000 1.148 208 H CA -0.873 55.227 56.048 0.086 0.000 1.215 208 H CB 1.941 31.680 29.762 -0.038 0.000 1.529 208 H HN 0.221 nan 8.280 nan 0.000 0.510 209 L N 3.117 124.512 121.223 0.286 0.000 2.330 209 L HA 0.251 4.591 4.340 0.000 0.000 0.271 209 L C -1.587 175.425 176.870 0.237 0.000 1.013 209 L CA -2.069 52.906 54.840 0.225 0.000 0.816 209 L CB 1.834 44.003 42.059 0.183 0.000 1.287 209 L HN 0.440 nan 8.230 nan 0.000 0.435 210 P HA -0.203 nan 4.420 nan 0.000 0.214 210 P C -0.286 177.055 177.300 0.067 0.000 1.172 210 P CA 1.412 64.586 63.100 0.124 0.000 0.925 210 P CB 0.139 31.895 31.700 0.093 0.000 0.793 211 D N -0.979 119.458 120.400 0.063 0.000 2.563 211 D HA 0.215 4.855 4.640 0.000 0.000 0.222 211 D C 1.175 177.406 176.300 -0.115 0.000 1.145 211 D CA 0.406 54.410 54.000 0.007 0.000 1.001 211 D CB -0.620 40.251 40.800 0.119 0.000 1.049 211 D HN 0.192 nan 8.370 nan 0.000 0.515 212 G N 2.128 110.706 108.800 -0.369 0.000 2.280 212 G HA2 -0.251 3.709 3.960 0.000 0.000 0.282 212 G HA3 -0.251 3.709 3.960 0.000 0.000 0.282 212 G C 0.771 175.527 174.900 -0.240 0.000 1.000 212 G CA 0.383 45.112 45.100 -0.618 0.000 0.751 212 G HN 0.616 nan 8.290 nan 0.000 0.515 213 G N -0.715 108.089 108.800 0.007 0.000 2.462 213 G HA2 0.803 4.763 3.960 0.000 0.000 0.319 213 G HA3 0.803 4.763 3.960 0.000 0.000 0.319 213 G C -0.261 174.750 174.900 0.186 0.000 1.171 213 G CA -0.079 45.117 45.100 0.160 0.000 0.920 213 G HN 1.091 nan 8.290 nan 0.000 0.499 214 K N -0.573 119.933 120.400 0.177 0.000 2.575 214 K HA 0.574 4.894 4.320 0.000 0.000 0.279 214 K C -1.669 175.061 176.600 0.217 0.000 0.969 214 K CA -0.963 55.403 56.287 0.130 0.000 0.868 214 K CB 1.271 33.715 32.500 -0.095 0.000 1.457 214 K HN 0.365 nan 8.250 nan 0.000 0.426 215 L N 0.694 122.056 121.223 0.231 0.000 2.322 215 L HA 0.628 4.968 4.340 0.000 0.000 0.269 215 L C -0.616 176.470 176.870 0.360 0.000 1.012 215 L CA -1.021 53.952 54.840 0.222 0.000 0.815 215 L CB 2.317 44.440 42.059 0.107 0.000 1.295 215 L HN 0.807 nan 8.230 nan 0.000 0.438 216 T N 2.550 117.304 114.554 0.334 0.000 3.293 216 T HA 0.430 4.780 4.350 0.000 0.000 0.320 216 T C -1.333 173.597 174.700 0.385 0.000 0.995 216 T CA -0.328 61.978 62.100 0.344 0.000 1.041 216 T CB 1.517 70.541 68.868 0.261 0.000 1.058 216 T HN 0.262 nan 8.240 nan 0.000 0.453 217 L N 3.522 124.974 121.223 0.382 0.000 2.342 217 L HA 0.904 5.244 4.340 0.000 0.000 0.271 217 L C -0.615 176.335 176.870 0.133 0.000 1.008 217 L CA 0.069 55.110 54.840 0.336 0.000 0.818 217 L CB 2.148 44.375 42.059 0.281 0.000 1.296 217 L HN 0.607 nan 8.230 nan 0.000 0.427 218 T N 3.839 118.465 114.554 0.120 0.000 3.160 218 T HA 0.441 4.791 4.350 0.000 0.000 0.344 218 T C -0.194 174.516 174.700 0.017 0.000 0.981 218 T CA -0.337 61.747 62.100 -0.025 0.000 1.170 218 T CB 0.192 69.004 68.868 -0.093 0.000 1.016 218 T HN 0.832 nan 8.240 nan 0.000 0.492 219 N N 0.987 119.670 118.700 -0.029 0.000 1.404 219 N HA -0.208 4.533 4.740 0.000 0.000 0.158 219 N C 0.078 175.504 175.510 -0.140 0.000 0.802 219 N CA 1.676 54.645 53.050 -0.136 0.000 1.056 219 N CB -1.037 37.409 38.487 -0.067 0.000 1.314 219 N HN 0.474 nan 8.380 nan 0.000 0.482 220 F N -0.131 119.943 119.950 0.207 0.000 2.727 220 F HA 0.206 4.733 4.527 0.000 0.000 0.302 220 F C 1.014 176.958 175.800 0.239 0.000 1.097 220 F CA 0.167 58.287 58.000 0.200 0.000 1.330 220 F CB -0.174 38.920 39.000 0.156 0.000 1.084 220 F HN 0.326 nan 8.300 nan 0.000 0.578 221 H N 0.979 120.221 119.070 0.285 0.000 2.911 221 H HA 0.106 4.663 4.556 0.000 0.000 0.273 221 H C -0.801 174.695 175.328 0.280 0.000 1.157 221 H CA -0.388 55.805 56.048 0.242 0.000 1.402 221 H CB -0.013 29.839 29.762 0.149 0.000 1.463 221 H HN 0.031 nan 8.280 nan 0.000 0.475 222 F N 3.597 123.686 119.950 0.231 0.000 2.397 222 F HA 0.383 4.911 4.527 0.000 0.000 0.331 222 F C -0.513 175.428 175.800 0.234 0.000 1.090 222 F CA -0.208 57.949 58.000 0.261 0.000 1.065 222 F CB 1.450 40.576 39.000 0.209 0.000 1.184 222 F HN 0.336 nan 8.300 nan 0.000 0.499 223 T N 5.710 119.793 114.554 -0.785 0.000 3.105 223 T HA 0.341 4.691 4.350 0.000 0.000 0.321 223 T C -1.195 173.160 174.700 -0.575 0.000 1.135 223 T CA -0.758 61.051 62.100 -0.484 0.000 1.053 223 T CB 1.644 70.480 68.868 -0.054 0.000 1.133 223 T HN 0.730 nan 8.240 nan 0.000 0.463 224 R N 1.705 121.944 120.500 -0.435 0.000 2.664 224 R HA 0.703 5.043 4.340 0.000 0.000 0.286 224 R C -1.576 174.637 176.300 -0.145 0.000 0.967 224 R CA -0.607 55.399 56.100 -0.158 0.000 0.933 224 R CB 0.961 31.227 30.300 -0.058 0.000 1.146 224 R HN 0.612 nan 8.270 nan 0.000 0.468 225 Y N 1.591 121.903 120.300 0.021 0.000 2.512 225 Y HA 0.368 4.918 4.550 0.000 0.000 0.348 225 Y C -0.323 175.654 175.900 0.128 0.000 0.990 225 Y CA -0.767 57.372 58.100 0.065 0.000 1.033 225 Y CB 1.813 40.293 38.460 0.032 0.000 1.259 225 Y HN 0.501 nan 8.280 nan 0.000 0.461 226 H N 2.871 122.047 119.070 0.177 0.000 2.679 226 H HA 0.232 4.788 4.556 0.000 0.000 0.360 226 H C -0.609 174.795 175.328 0.126 0.000 1.105 226 H CA -0.594 55.528 56.048 0.123 0.000 1.196 226 H CB 1.407 31.221 29.762 0.087 0.000 1.636 226 H HN 0.875 nan 8.280 nan 0.000 0.531 227 Q N 2.804 122.246 119.800 -0.596 0.000 2.411 227 Q HA -0.228 4.112 4.340 0.000 0.000 0.305 227 Q C 0.705 176.563 176.000 -0.236 0.000 1.273 227 Q CA 0.963 56.521 55.803 -0.408 0.000 0.895 227 Q CB -1.352 27.145 28.738 -0.401 0.000 1.198 227 Q HN 1.113 nan 8.270 nan 0.000 0.470 228 G N -0.102 108.604 108.800 -0.157 0.000 2.198 228 G HA2 -0.282 3.679 3.960 0.000 0.000 0.257 228 G HA3 -0.282 3.679 3.960 0.000 0.000 0.257 228 G C -0.378 174.349 174.900 -0.288 0.000 1.042 228 G CA 0.360 45.355 45.100 -0.175 0.000 0.791 228 G HN 0.570 nan 8.290 nan 0.000 0.502 229 H N -0.963 118.211 119.070 0.174 0.000 2.717 229 H HA 0.624 5.180 4.556 0.000 0.000 0.366 229 H C 0.339 175.672 175.328 0.009 0.000 1.132 229 H CA -0.191 55.924 56.048 0.112 0.000 1.180 229 H CB 1.890 31.686 29.762 0.056 0.000 1.678 229 H HN 0.515 nan 8.280 nan 0.000 0.537 230 A N 3.277 126.096 122.820 -0.002 0.000 2.797 230 A HA 0.304 4.624 4.320 0.000 0.000 0.296 230 A C 0.050 177.532 177.584 -0.170 0.000 1.580 230 A CA -0.346 51.488 52.037 -0.339 0.000 1.277 230 A CB -0.970 17.861 19.000 -0.281 0.000 1.101 230 A HN 0.315 nan 8.150 nan 0.000 0.562 231 V N 3.819 123.647 119.914 -0.143 0.000 2.334 231 V HA 0.355 4.475 4.120 0.000 0.000 0.267 231 V C 0.246 176.291 176.094 -0.082 0.000 1.040 231 V CA -0.085 62.182 62.300 -0.056 0.000 0.866 231 V CB -0.225 31.607 31.823 0.015 0.000 1.019 231 V HN 1.075 nan 8.190 nan 0.000 0.468 232 E N 4.523 124.683 120.200 -0.066 0.000 7.527 232 E HA -0.151 4.199 4.350 0.000 0.000 0.389 232 E C -1.089 175.463 176.600 -0.080 0.000 0.568 232 E CA 0.032 56.406 56.400 -0.043 0.000 1.067 232 E CB -0.087 29.613 29.700 0.001 0.000 0.942 232 E HN 0.820 nan 8.360 nan 0.000 0.262 233 Q N 2.882 122.655 119.800 -0.045 0.000 2.444 233 Q HA 0.399 4.739 4.340 0.000 0.000 0.251 233 Q C -0.895 175.071 176.000 -0.056 0.000 0.939 233 Q CA -0.653 55.111 55.803 -0.065 0.000 0.740 233 Q CB 2.199 30.914 28.738 -0.038 0.000 1.308 233 Q HN 0.307 nan 8.270 nan 0.000 0.461 234 V N 2.344 122.287 119.914 0.049 0.000 2.539 234 V HA 0.270 4.390 4.120 0.000 0.000 0.292 234 V C 0.234 176.341 176.094 0.021 0.000 1.045 234 V CA -0.659 61.688 62.300 0.078 0.000 0.945 234 V CB 1.684 33.631 31.823 0.207 0.000 0.993 234 V HN 0.674 nan 8.190 nan 0.000 0.464 235 N N 3.873 122.563 118.700 -0.017 0.000 2.816 235 N HA 0.171 4.911 4.740 0.000 0.000 0.236 235 N C -0.533 175.012 175.510 0.057 0.000 1.076 235 N CA -0.328 52.722 53.050 -0.001 0.000 0.902 235 N CB 1.296 39.757 38.487 -0.043 0.000 1.149 235 N HN 0.434 nan 8.380 nan 0.000 0.506 236 V N 5.004 124.999 119.914 0.135 0.000 2.678 236 V HA -0.038 4.082 4.120 0.000 0.000 0.304 236 V C -0.811 175.205 176.094 -0.129 0.000 1.086 236 V CA -0.221 62.122 62.300 0.072 0.000 1.246 236 V CB 0.537 32.488 31.823 0.214 0.000 0.861 236 V HN 0.614 nan 8.190 nan 0.000 0.491 237 P HA 0.078 nan 4.420 nan 0.000 0.245 237 P C -0.045 177.051 177.300 -0.341 0.000 1.206 237 P CA 0.661 63.619 63.100 -0.237 0.000 0.781 237 P CB 0.447 32.077 31.700 -0.117 0.000 0.994 238 D N -2.411 117.778 120.400 -0.352 0.000 2.653 238 D HA 0.019 4.659 4.640 0.000 0.000 0.258 238 D C 0.750 177.001 176.300 -0.081 0.000 1.252 238 D CA -0.654 53.185 54.000 -0.267 0.000 0.777 238 D CB 1.363 42.096 40.800 -0.111 0.000 1.339 238 D HN -0.326 nan 8.370 nan 0.000 0.422 239 V N 0.020 119.967 119.914 0.054 0.000 2.233 239 V HA -0.143 3.978 4.120 0.000 0.000 0.247 239 V C -0.865 175.338 176.094 0.181 0.000 1.050 239 V CA 2.132 64.565 62.300 0.220 0.000 1.010 239 V CB -1.827 30.093 31.823 0.161 0.000 0.637 239 V HN 0.524 nan 8.190 nan 0.000 0.444 240 P HA -0.220 nan 4.420 nan 0.000 0.215 240 P C 2.192 179.580 177.300 0.147 0.000 1.163 240 P CA 2.433 65.589 63.100 0.093 0.000 0.894 240 P CB -0.183 31.539 31.700 0.036 0.000 0.791 241 S N -1.226 114.530 115.700 0.094 0.000 2.370 241 S HA -0.185 4.285 4.470 0.000 0.000 0.226 241 S C 1.804 176.483 174.600 0.132 0.000 1.033 241 S CA 1.237 59.485 58.200 0.081 0.000 1.011 241 S CB -1.042 62.175 63.200 0.028 0.000 0.852 241 S HN -0.038 nan 8.310 nan 0.000 0.457 242 L N 0.442 121.790 121.223 0.210 0.000 2.056 242 L HA 0.070 4.410 4.340 0.000 0.000 0.207 242 L C 2.024 179.056 176.870 0.270 0.000 1.078 242 L CA 1.908 56.913 54.840 0.275 0.000 0.749 242 L CB -1.136 41.184 42.059 0.435 0.000 0.901 242 L HN 0.476 nan 8.230 nan 0.000 0.433 243 Y N -0.035 120.352 120.300 0.146 0.000 2.207 243 Y HA -0.319 4.231 4.550 0.000 0.000 0.287 243 Y C 2.698 178.647 175.900 0.081 0.000 1.156 243 Y CA 2.212 60.386 58.100 0.124 0.000 1.182 243 Y CB -0.180 38.335 38.460 0.090 0.000 0.979 243 Y HN 0.395 nan 8.280 nan 0.000 0.521 244 Q N -0.083 119.811 119.800 0.157 0.000 2.020 244 Q HA -0.133 4.208 4.340 0.000 0.000 0.198 244 Q C 2.197 178.198 176.000 0.003 0.000 0.974 244 Q CA 1.664 57.493 55.803 0.043 0.000 0.829 244 Q CB -0.846 27.929 28.738 0.062 0.000 0.894 244 Q HN 0.499 nan 8.270 nan 0.000 0.433 245 L N 0.027 121.266 121.223 0.027 0.000 2.129 245 L HA -0.162 4.178 4.340 0.000 0.000 0.212 245 L C 1.827 178.761 176.870 0.106 0.000 1.087 245 L CA 1.694 56.525 54.840 -0.015 0.000 0.757 245 L CB -0.601 41.428 42.059 -0.051 0.000 0.896 245 L HN 0.364 nan 8.230 nan 0.000 0.434 246 L N -1.219 120.095 121.223 0.151 0.000 2.083 246 L HA -0.222 4.118 4.340 0.000 0.000 0.209 246 L C 2.581 179.544 176.870 0.155 0.000 1.083 246 L CA 1.516 56.495 54.840 0.232 0.000 0.752 246 L CB -0.539 41.593 42.059 0.122 0.000 0.899 246 L HN 0.430 nan 8.230 nan 0.000 0.433 247 Q N -0.940 118.854 119.800 -0.011 0.000 2.163 247 Q HA -0.167 4.173 4.340 0.000 0.000 0.198 247 Q C 2.070 178.067 176.000 -0.004 0.000 0.954 247 Q CA 0.749 56.528 55.803 -0.039 0.000 0.851 247 Q CB 0.020 28.677 28.738 -0.135 0.000 0.928 247 Q HN 0.381 nan 8.270 nan 0.000 0.459 248 Q N 0.839 120.628 119.800 -0.019 0.000 1.922 248 Q HA -0.162 4.178 4.340 0.000 0.000 0.201 248 Q C 2.063 178.028 176.000 -0.059 0.000 0.979 248 Q CA 1.464 57.243 55.803 -0.040 0.000 0.841 248 Q CB -0.018 28.681 28.738 -0.064 0.000 0.903 248 Q HN 0.134 nan 8.270 nan 0.000 0.431 249 Q N -0.814 118.904 119.800 -0.137 0.000 2.084 249 Q HA -0.066 4.275 4.340 0.000 0.000 0.202 249 Q C 1.599 177.374 176.000 -0.374 0.000 0.978 249 Q CA 1.544 57.171 55.803 -0.293 0.000 0.844 249 Q CB -0.089 28.331 28.738 -0.529 0.000 0.898 249 Q HN 0.359 nan 8.270 nan 0.000 0.426 250 F N -1.795 118.208 119.950 0.089 0.000 2.714 250 F HA 0.317 4.844 4.527 0.000 0.000 0.294 250 F C 1.297 177.142 175.800 0.076 0.000 1.120 250 F CA 0.427 58.494 58.000 0.111 0.000 1.398 250 F CB 0.258 39.333 39.000 0.124 0.000 1.120 250 F HN 0.099 nan 8.300 nan 0.000 0.589 251 G N 1.940 110.843 108.800 0.171 0.000 2.298 251 G HA2 -0.277 3.684 3.960 0.000 0.000 0.287 251 G HA3 -0.277 3.684 3.960 0.000 0.000 0.287 251 G C -0.431 174.534 174.900 0.108 0.000 1.075 251 G CA -0.390 44.774 45.100 0.107 0.000 0.960 251 G HN 0.190 nan 8.290 nan 0.000 0.502 252 L N 0.978 122.268 121.223 0.111 0.000 2.305 252 L HA 0.650 4.990 4.340 0.000 0.000 0.281 252 L C 1.285 178.161 176.870 0.010 0.000 1.085 252 L CA 0.420 55.313 54.840 0.089 0.000 0.813 252 L CB 1.293 43.428 42.059 0.126 0.000 1.157 252 L HN 0.374 nan 8.230 nan 0.000 0.436 253 G N 4.214 113.029 108.800 0.025 0.000 2.778 253 G HA2 0.166 4.126 3.960 0.000 0.000 0.287 253 G HA3 0.166 4.126 3.960 0.000 0.000 0.287 253 G C 0.895 175.741 174.900 -0.091 0.000 0.747 253 G CA -0.279 44.812 45.100 -0.015 0.000 1.961 253 G HN 0.598 nan 8.290 nan 0.000 0.539 254 V N 2.127 121.892 119.914 -0.249 0.000 3.026 254 V HA -0.051 4.069 4.120 0.000 0.000 0.265 254 V C 0.801 176.699 176.094 -0.327 0.000 1.121 254 V CA 1.001 62.984 62.300 -0.527 0.000 1.142 254 V CB -0.547 30.850 31.823 -0.710 0.000 0.730 254 V HN 0.564 nan 8.190 nan 0.000 0.503 255 N N 0.504 119.114 118.700 -0.148 0.000 2.362 255 N HA 0.457 5.197 4.740 0.000 0.000 0.299 255 N C -1.308 174.187 175.510 -0.025 0.000 1.170 255 N CA -0.342 52.666 53.050 -0.071 0.000 0.825 255 N CB 2.125 40.584 38.487 -0.047 0.000 1.299 255 N HN 0.162 nan 8.380 nan 0.000 0.502 256 D N 0.077 120.475 120.400 -0.004 0.000 2.385 256 D HA -0.087 4.554 4.640 0.000 0.000 0.153 256 D C 0.567 176.871 176.300 0.006 0.000 0.830 256 D CA -0.308 53.695 54.000 0.005 0.000 1.097 256 D CB 0.551 41.366 40.800 0.025 0.000 4.800 256 D HN 0.142 nan 8.370 nan 0.000 0.527 257 V N 4.354 124.262 119.914 -0.010 0.000 2.277 257 V HA -0.273 3.848 4.120 0.000 0.000 0.253 257 V C 2.466 178.561 176.094 0.003 0.000 1.067 257 V CA 2.551 64.847 62.300 -0.006 0.000 1.047 257 V CB -0.376 31.437 31.823 -0.018 0.000 0.649 257 V HN 0.549 nan 8.190 nan 0.000 0.447 258 K N -0.747 119.631 120.400 -0.037 0.000 2.079 258 K HA 0.017 4.337 4.320 0.000 0.000 0.214 258 K C 2.019 178.685 176.600 0.110 0.000 1.024 258 K CA 0.823 57.088 56.287 -0.036 0.000 0.948 258 K CB -0.194 32.153 32.500 -0.256 0.000 0.830 258 K HN 0.578 nan 8.250 nan 0.000 0.452 259 H N 0.076 119.191 119.070 0.075 0.000 2.562 259 H HA 0.075 4.631 4.556 0.000 0.000 0.272 259 H C 0.836 176.263 175.328 0.165 0.000 1.019 259 H CA -0.425 55.682 56.048 0.098 0.000 1.160 259 H CB 0.101 29.910 29.762 0.078 0.000 1.334 259 H HN 0.238 nan 8.280 nan 0.000 0.611 260 G N 0.710 109.647 108.800 0.228 0.000 2.588 260 G HA2 0.384 4.344 3.960 0.000 0.000 0.278 260 G HA3 0.384 4.344 3.960 0.000 0.000 0.278 260 G C -0.628 174.463 174.900 0.318 0.000 1.307 260 G CA -0.472 44.730 45.100 0.171 0.000 1.016 260 G HN 0.326 nan 8.290 nan 0.000 0.503 261 F N -1.952 118.060 119.950 0.104 0.000 2.639 261 F HA 0.548 5.076 4.527 0.000 0.000 0.320 261 F C -0.011 175.890 175.800 0.168 0.000 1.128 261 F CA -0.993 57.070 58.000 0.106 0.000 1.037 261 F CB 0.486 39.538 39.000 0.086 0.000 1.288 261 F HN 0.779 nan 8.300 nan 0.000 0.463 262 T N -1.191 113.475 114.554 0.185 0.000 2.734 262 T HA 0.082 4.432 4.350 0.000 0.000 0.314 262 T C 0.772 175.461 174.700 -0.019 0.000 1.057 262 T CA 0.578 62.708 62.100 0.050 0.000 1.047 262 T CB 1.062 69.936 68.868 0.010 0.000 0.991 262 T HN 0.994 nan 8.240 nan 0.000 0.540 263 E N 0.166 120.089 120.200 -0.462 0.000 2.299 263 E HA 0.012 4.362 4.350 0.000 0.000 0.193 263 E C 2.162 178.607 176.600 -0.258 0.000 0.998 263 E CA 0.673 56.575 56.400 -0.830 0.000 0.851 263 E CB -0.403 28.480 29.700 -1.361 0.000 0.795 263 E HN 0.815 nan 8.360 nan 0.000 0.492 264 A N 1.153 123.882 122.820 -0.151 0.000 2.014 264 A HA -0.131 4.189 4.320 0.000 0.000 0.218 264 A C 1.822 179.397 177.584 -0.016 0.000 1.163 264 A CA 0.995 52.991 52.037 -0.068 0.000 0.652 264 A CB -0.239 18.730 19.000 -0.052 0.000 0.808 264 A HN 0.265 nan 8.150 nan 0.000 0.449 265 E N -0.668 119.550 120.200 0.030 0.000 2.072 265 E HA -0.149 4.201 4.350 0.000 0.000 0.191 265 E C 1.830 178.457 176.600 0.044 0.000 0.985 265 E CA 1.091 57.523 56.400 0.055 0.000 0.801 265 E CB -0.233 29.543 29.700 0.126 0.000 0.750 265 E HN 0.505 nan 8.360 nan 0.000 0.452 266 L N 0.793 122.093 121.223 0.127 0.000 2.265 266 L HA -0.093 4.247 4.340 0.000 0.000 0.215 266 L C 2.031 178.926 176.870 0.041 0.000 1.117 266 L CA 1.392 56.298 54.840 0.110 0.000 0.782 266 L CB -0.242 42.004 42.059 0.312 0.000 0.914 266 L HN 0.021 nan 8.230 nan 0.000 0.441 267 A N -0.560 122.276 122.820 0.027 0.000 1.872 267 A HA 0.023 4.343 4.320 0.000 0.000 0.214 267 A C 2.461 180.029 177.584 -0.026 0.000 1.187 267 A CA 1.283 53.332 52.037 0.021 0.000 0.614 267 A CB -1.061 17.945 19.000 0.009 0.000 0.826 267 A HN 0.497 nan 8.150 nan 0.000 0.442 268 A N -0.473 122.320 122.820 -0.045 0.000 1.940 268 A HA -0.020 4.300 4.320 0.000 0.000 0.219 268 A C 2.224 179.716 177.584 -0.153 0.000 1.176 268 A CA 1.840 53.830 52.037 -0.078 0.000 0.631 268 A CB -0.889 18.073 19.000 -0.063 0.000 0.814 268 A HN 0.359 nan 8.150 nan 0.000 0.446 269 V N -0.167 119.645 119.914 -0.171 0.000 2.261 269 V HA -0.256 3.864 4.120 0.000 0.000 0.246 269 V C 2.549 178.349 176.094 -0.491 0.000 1.047 269 V CA 2.002 64.127 62.300 -0.291 0.000 1.015 269 V CB -0.568 31.116 31.823 -0.232 0.000 0.642 269 V HN 0.519 nan 8.190 nan 0.000 0.446 270 M N -0.303 119.102 119.600 -0.324 0.000 2.476 270 M HA 0.045 4.525 4.480 0.000 0.000 0.262 270 M C 2.216 178.361 176.300 -0.258 0.000 1.079 270 M CA 1.390 56.486 55.300 -0.338 0.000 1.104 270 M CB -1.558 30.987 32.600 -0.093 0.000 1.409 270 M HN 0.391 nan 8.290 nan 0.000 0.467 271 A N 0.284 122.987 122.820 -0.195 0.000 2.015 271 A HA 0.103 4.423 4.320 0.000 0.000 0.219 271 A C 2.391 179.893 177.584 -0.136 0.000 1.163 271 A CA 1.529 53.509 52.037 -0.095 0.000 0.646 271 A CB -0.647 18.315 19.000 -0.064 0.000 0.806 271 A HN 0.450 nan 8.150 nan 0.000 0.448 272 A N -0.983 121.635 122.820 -0.337 0.000 2.076 272 A HA 0.230 4.550 4.320 0.000 0.000 0.220 272 A C 0.663 178.305 177.584 0.097 0.000 1.160 272 A CA 0.774 52.668 52.037 -0.238 0.000 0.653 272 A CB -0.469 18.282 19.000 -0.415 0.000 0.801 272 A HN 0.391 nan 8.150 nan 0.000 0.455 273 F N 0.000 119.972 119.950 0.037 0.000 2.286 273 F HA 0.000 4.527 4.527 0.000 0.000 0.279 273 F CA 0.000 58.032 58.000 0.053 0.000 1.383 273 F CB 0.000 39.027 39.000 0.045 0.000 1.145 273 F HN 0.000 nan 8.300 nan 0.000 0.574