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 3eha_1_A DATA FIRST_RESID 2 DATA SEQUENCE TVFRQENVDD YYDTGEELGS GQFAVVKKCR EKSTGLQYAA KFIKKRRTKS DATA SEQUENCE SRRGVSREDI EREVSILKEI QHPNVITLHE VYENKTDVIL ILELVAGGEL DATA SEQUENCE FDFLAEKXSL TEEEATEFLK QILNGVYYLH SLQIAHFDLK PENIMLLDRN DATA SEQUENCE VPKPRIKIID FGLAHKIDFG NEFKNIFGTP EFVAPEIVNY EPLGLEADMW DATA SEQUENCE SIGVITYILL SGASPFLGDT KQETLANVSA VNYEFEDEYF SNTSALAKDF DATA SEQUENCE IRRLLVKDPK KRMTIQDSLQ HPWIKPXXXX XXXXXXXXXP QFE 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.291 174.700 -0.682 0.000 1.109 2 T CA 0.000 61.879 62.100 -0.368 0.000 1.349 2 T CB 0.000 68.683 68.868 -0.308 0.000 0.612 3 V N 3.438 123.024 119.914 -0.548 0.000 2.785 3 V HA 0.721 4.915 4.120 0.124 0.000 0.300 3 V C -0.536 175.155 176.094 -0.672 0.000 1.062 3 V CA -0.389 61.584 62.300 -0.546 0.000 1.029 3 V CB 0.704 32.378 31.823 -0.249 0.000 1.024 3 V HN 0.743 nan 8.190 nan 0.000 0.477 4 F N 0.684 120.590 119.950 -0.073 0.000 2.618 4 F HA 0.602 5.200 4.527 0.119 0.000 0.332 4 F C 0.650 176.372 175.800 -0.131 0.000 1.061 4 F CA -1.427 56.503 58.000 -0.115 0.000 0.974 4 F CB 0.804 39.740 39.000 -0.107 0.000 1.310 4 F HN 0.227 nan 8.300 nan 0.000 0.491 5 R N 0.909 121.399 120.500 -0.018 0.000 2.486 5 R HA -0.003 4.411 4.340 0.124 0.000 0.303 5 R C 0.029 176.338 176.300 0.016 0.000 0.958 5 R CA 0.386 56.398 56.100 -0.148 0.000 1.077 5 R CB 0.040 30.011 30.300 -0.549 0.000 0.921 5 R HN 0.712 nan 8.270 nan 0.000 0.406 6 Q N 1.515 121.357 119.800 0.070 0.000 2.198 6 Q HA 0.050 4.464 4.340 0.124 0.000 0.209 6 Q C -0.382 175.727 176.000 0.181 0.000 0.848 6 Q CA 0.007 55.890 55.803 0.133 0.000 0.974 6 Q CB 0.722 29.512 28.738 0.086 0.000 1.115 6 Q HN 0.559 nan 8.270 nan 0.000 0.494 7 E N 1.210 121.555 120.200 0.242 0.000 2.392 7 E HA 0.021 4.445 4.350 0.124 0.000 0.259 7 E C -0.140 176.666 176.600 0.344 0.000 1.108 7 E CA -0.355 56.232 56.400 0.311 0.000 0.916 7 E CB 0.471 30.428 29.700 0.428 0.000 0.989 7 E HN 0.040 nan 8.360 nan 0.000 0.432 8 N N 1.680 120.533 118.700 0.255 0.000 2.452 8 N HA -0.079 4.736 4.740 0.124 0.000 0.266 8 N C 0.620 176.224 175.510 0.156 0.000 1.209 8 N CA 0.166 53.319 53.050 0.172 0.000 0.929 8 N CB 1.380 39.933 38.487 0.109 0.000 1.063 8 N HN 0.326 nan 8.380 nan 0.000 0.472 9 V N 3.794 123.708 119.914 -0.000 0.000 2.469 9 V HA -0.196 3.998 4.120 0.124 0.000 0.251 9 V C 1.172 177.295 176.094 0.048 0.000 1.064 9 V CA 1.868 64.032 62.300 -0.226 0.000 1.066 9 V CB -0.253 31.335 31.823 -0.391 0.000 0.667 9 V HN 0.644 nan 8.190 nan 0.000 0.461 10 D N -0.105 120.338 120.400 0.070 0.000 2.350 10 D HA -0.119 4.595 4.640 0.124 0.000 0.216 10 D C 1.523 177.834 176.300 0.018 0.000 0.968 10 D CA 1.105 55.149 54.000 0.073 0.000 0.894 10 D CB -0.170 40.665 40.800 0.058 0.000 0.909 10 D HN 0.535 nan 8.370 nan 0.000 0.520 11 D N -0.697 119.688 120.400 -0.026 0.000 2.317 11 D HA -0.073 4.641 4.640 0.124 0.000 0.211 11 D C 1.126 177.140 176.300 -0.477 0.000 0.966 11 D CA 0.645 54.495 54.000 -0.251 0.000 0.876 11 D CB 0.057 40.650 40.800 -0.346 0.000 0.927 11 D HN 0.382 nan 8.370 nan 0.000 0.519 12 Y N -1.937 118.367 120.300 0.006 0.000 2.430 12 Y HA 0.218 4.842 4.550 0.124 0.000 0.254 12 Y C -0.092 175.612 175.900 -0.327 0.000 1.088 12 Y CA -0.205 57.832 58.100 -0.106 0.000 1.267 12 Y CB 0.645 39.089 38.460 -0.028 0.000 1.204 12 Y HN -0.188 nan 8.280 nan 0.000 0.515 13 Y N 0.071 120.419 120.300 0.080 0.000 2.512 13 Y HA 0.415 5.039 4.550 0.125 0.000 0.348 13 Y C -0.648 175.280 175.900 0.046 0.000 0.990 13 Y CA -1.675 56.465 58.100 0.067 0.000 1.033 13 Y CB 1.462 39.947 38.460 0.040 0.000 1.259 13 Y HN -0.196 nan 8.280 nan 0.000 0.461 14 D N 1.274 121.795 120.400 0.203 0.000 2.217 14 D HA 0.279 4.994 4.640 0.124 0.000 0.243 14 D C -0.390 176.007 176.300 0.162 0.000 1.054 14 D CA -0.257 53.828 54.000 0.141 0.000 0.838 14 D CB 1.945 42.796 40.800 0.086 0.000 1.162 14 D HN 0.591 nan 8.370 nan 0.000 0.472 15 T N -1.085 113.549 114.554 0.134 0.000 2.922 15 T HA 0.696 5.120 4.350 0.124 0.000 0.285 15 T C 0.571 175.322 174.700 0.085 0.000 1.005 15 T CA -0.644 61.533 62.100 0.128 0.000 1.061 15 T CB 2.075 71.021 68.868 0.131 0.000 1.007 15 T HN 0.349 nan 8.240 nan 0.000 0.502 16 G N 0.871 109.719 108.800 0.080 0.000 3.340 16 G HA2 0.522 4.556 3.960 0.124 0.000 0.176 16 G HA3 0.522 4.556 3.960 0.124 0.000 0.176 16 G C -0.419 174.508 174.900 0.045 0.000 1.103 16 G CA -0.792 44.341 45.100 0.055 0.000 0.779 16 G HN 1.042 nan 8.290 nan 0.000 0.673 17 E N 0.569 120.793 120.200 0.041 0.000 2.415 17 E HA 0.170 4.594 4.350 0.124 0.000 0.262 17 E C -0.386 176.238 176.600 0.041 0.000 1.038 17 E CA -0.151 56.269 56.400 0.034 0.000 0.921 17 E CB 1.305 31.024 29.700 0.033 0.000 0.950 17 E HN 0.365 nan 8.360 nan 0.000 0.438 18 E N 2.360 122.579 120.200 0.031 0.000 2.344 18 E HA 0.021 4.445 4.350 0.124 0.000 0.270 18 E C 0.185 176.811 176.600 0.044 0.000 1.021 18 E CA -0.154 56.268 56.400 0.036 0.000 0.887 18 E CB 0.660 30.371 29.700 0.018 0.000 0.997 18 E HN 0.629 nan 8.360 nan 0.000 0.429 19 L N 3.201 124.458 121.223 0.056 0.000 2.408 19 L HA 0.363 4.777 4.340 0.124 0.000 0.215 19 L C 0.985 177.886 176.870 0.052 0.000 1.081 19 L CA 0.488 55.362 54.840 0.056 0.000 0.840 19 L CB 0.439 42.537 42.059 0.066 0.000 1.002 19 L HN 0.697 nan 8.230 nan 0.000 0.468 20 G N -1.637 107.194 108.800 0.051 0.000 2.322 20 G HA2 0.424 4.458 3.960 0.124 0.000 0.295 20 G HA3 0.424 4.458 3.960 0.124 0.000 0.295 20 G C -1.617 173.307 174.900 0.039 0.000 1.369 20 G CA -0.411 44.713 45.100 0.040 0.000 0.821 20 G HN -0.174 nan 8.290 nan 0.000 0.536 21 S N -1.768 113.947 115.700 0.024 0.000 2.579 21 S HA 0.917 5.461 4.470 0.124 0.000 0.272 21 S C 0.171 174.775 174.600 0.006 0.000 1.141 21 S CA -0.042 58.170 58.200 0.020 0.000 0.843 21 S CB 1.879 65.080 63.200 0.002 0.000 1.122 21 S HN 1.665 nan 8.310 nan 0.000 0.468 22 G N -0.176 108.629 108.800 0.009 0.000 3.176 22 G HA2 0.474 4.508 3.960 0.124 0.000 0.272 22 G HA3 0.474 4.508 3.960 0.124 0.000 0.272 22 G C 0.255 175.123 174.900 -0.054 0.000 1.349 22 G CA -0.431 44.666 45.100 -0.006 0.000 0.953 22 G HN 0.631 nan 8.290 nan 0.000 0.559 23 Q N -1.602 118.153 119.800 -0.074 0.000 2.112 23 Q HA -0.106 4.309 4.340 0.124 0.000 0.206 23 Q C 0.945 176.643 176.000 -0.503 0.000 0.987 23 Q CA 2.171 57.817 55.803 -0.262 0.000 0.858 23 Q CB -0.144 28.508 28.738 -0.144 0.000 0.905 23 Q HN 0.437 nan 8.270 nan 0.000 0.420 24 F N -2.217 117.754 119.950 0.035 0.000 2.915 24 F HA 0.445 5.047 4.527 0.125 0.000 0.347 24 F C 0.005 175.836 175.800 0.052 0.000 1.104 24 F CA -0.073 57.951 58.000 0.040 0.000 1.126 24 F CB 0.856 39.880 39.000 0.040 0.000 1.145 24 F HN -0.006 nan 8.300 nan 0.000 0.541 25 A N 0.521 123.455 122.820 0.189 0.000 2.330 25 A HA 0.829 5.223 4.320 0.124 0.000 0.329 25 A C -0.959 176.698 177.584 0.122 0.000 1.135 25 A CA -0.552 51.582 52.037 0.161 0.000 0.817 25 A CB 1.180 20.264 19.000 0.141 0.000 1.269 25 A HN -0.107 nan 8.150 nan 0.000 0.469 26 V N 1.259 121.266 119.914 0.154 0.000 2.555 26 V HA 0.517 4.711 4.120 0.124 0.000 0.302 26 V C -0.565 175.654 176.094 0.209 0.000 1.038 26 V CA -0.483 61.890 62.300 0.121 0.000 0.887 26 V CB 1.615 33.465 31.823 0.044 0.000 0.991 26 V HN 0.644 nan 8.190 nan 0.000 0.434 27 V N 4.871 124.877 119.914 0.153 0.000 2.448 27 V HA 0.548 4.742 4.120 0.124 0.000 0.295 27 V C -0.221 175.964 176.094 0.152 0.000 1.025 27 V CA -0.845 61.557 62.300 0.170 0.000 0.859 27 V CB 1.697 33.586 31.823 0.111 0.000 0.988 27 V HN 0.844 nan 8.190 nan 0.000 0.431 28 K N 2.965 123.486 120.400 0.203 0.000 2.378 28 K HA 0.506 4.900 4.320 0.124 0.000 0.252 28 K C -0.629 176.055 176.600 0.141 0.000 0.931 28 K CA -1.000 55.383 56.287 0.160 0.000 0.794 28 K CB 2.809 35.422 32.500 0.189 0.000 1.181 28 K HN 0.531 nan 8.250 nan 0.000 0.425 29 K N 1.719 122.181 120.400 0.104 0.000 2.485 29 K HA 0.072 4.467 4.320 0.124 0.000 0.277 29 K C -0.354 176.319 176.600 0.122 0.000 0.990 29 K CA -0.023 56.322 56.287 0.097 0.000 0.994 29 K CB 0.221 32.763 32.500 0.069 0.000 0.906 29 K HN 0.793 nan 8.250 nan 0.000 0.488 30 C N 1.636 121.024 119.300 0.146 0.000 3.291 30 C HA 0.730 5.264 4.460 0.124 0.000 0.316 30 C C -1.223 173.920 174.990 0.256 0.000 1.391 30 C CA -1.273 57.865 59.018 0.202 0.000 1.394 30 C CB 1.579 29.440 27.740 0.202 0.000 1.744 30 C HN 1.018 nan 8.230 nan 0.000 0.461 31 R N 0.999 121.677 120.500 0.296 0.000 2.532 31 R HA 0.485 4.900 4.340 0.124 0.000 0.297 31 R C -0.810 175.641 176.300 0.252 0.000 0.984 31 R CA -0.028 56.217 56.100 0.241 0.000 0.884 31 R CB 1.523 31.893 30.300 0.117 0.000 1.182 31 R HN 0.980 nan 8.270 nan 0.000 0.442 32 E N 3.223 123.544 120.200 0.203 0.000 2.290 32 E HA 0.035 4.459 4.350 0.124 0.000 0.277 32 E C 0.178 176.719 176.600 -0.099 0.000 1.035 32 E CA -0.016 56.269 56.400 -0.192 0.000 0.873 32 E CB 1.049 30.685 29.700 -0.107 0.000 1.029 32 E HN 0.523 nan 8.360 nan 0.000 0.419 33 K N 1.571 121.881 120.400 -0.150 0.000 2.097 33 K HA -0.132 4.263 4.320 0.124 0.000 0.206 33 K C 1.931 178.514 176.600 -0.029 0.000 1.049 33 K CA 1.575 57.825 56.287 -0.061 0.000 0.933 33 K CB 0.034 32.493 32.500 -0.069 0.000 0.717 33 K HN 0.519 nan 8.250 nan 0.000 0.442 34 S N -0.229 115.458 115.700 -0.022 0.000 2.489 34 S HA -0.067 4.477 4.470 0.124 0.000 0.228 34 S C 1.759 176.374 174.600 0.025 0.000 0.995 34 S CA 1.247 59.456 58.200 0.016 0.000 0.934 34 S CB -0.095 63.133 63.200 0.046 0.000 0.771 34 S HN 0.388 nan 8.310 nan 0.000 0.522 35 T N -4.637 109.933 114.554 0.027 0.000 2.969 35 T HA 0.527 4.951 4.350 0.124 0.000 0.258 35 T C 1.603 176.319 174.700 0.026 0.000 0.962 35 T CA 0.667 62.791 62.100 0.040 0.000 0.903 35 T CB -0.057 68.856 68.868 0.076 0.000 1.177 35 T HN 1.108 nan 8.240 nan 0.000 0.511 36 G N 1.905 110.718 108.800 0.022 0.000 2.189 36 G HA2 -0.233 3.802 3.960 0.124 0.000 0.267 36 G HA3 -0.233 3.802 3.960 0.124 0.000 0.267 36 G C -0.009 174.891 174.900 -0.000 0.000 0.975 36 G CA 0.487 45.594 45.100 0.012 0.000 0.644 36 G HN 0.679 nan 8.290 nan 0.000 0.537 37 L N 0.189 121.415 121.223 0.006 0.000 2.395 37 L HA 0.465 4.879 4.340 0.124 0.000 0.269 37 L C 0.875 177.643 176.870 -0.170 0.000 1.133 37 L CA -0.408 54.367 54.840 -0.108 0.000 0.812 37 L CB 0.879 42.855 42.059 -0.139 0.000 1.125 37 L HN 0.236 nan 8.230 nan 0.000 0.452 38 Q N 1.649 121.237 119.800 -0.353 0.000 2.235 38 Q HA 0.552 4.967 4.340 0.124 0.000 0.256 38 Q C -1.602 174.032 176.000 -0.610 0.000 0.951 38 Q CA -0.491 55.155 55.803 -0.263 0.000 0.890 38 Q CB 2.094 30.758 28.738 -0.124 0.000 1.279 38 Q HN 0.352 nan 8.270 nan 0.000 0.444 39 Y N -0.675 119.654 120.300 0.047 0.000 2.677 39 Y HA 0.659 5.283 4.550 0.124 0.000 0.334 39 Y C -0.729 175.182 175.900 0.018 0.000 1.154 39 Y CA -1.273 56.840 58.100 0.021 0.000 1.070 39 Y CB 1.681 40.156 38.460 0.025 0.000 1.294 39 Y HN 0.627 nan 8.280 nan 0.000 0.475 40 A N 0.816 123.747 122.820 0.185 0.000 2.273 40 A HA 0.784 5.178 4.320 0.124 0.000 0.315 40 A C -0.846 176.766 177.584 0.047 0.000 1.256 40 A CA -0.487 51.613 52.037 0.106 0.000 0.851 40 A CB -0.135 18.919 19.000 0.090 0.000 1.172 40 A HN 0.794 nan 8.150 nan 0.000 0.508 41 A N 3.050 125.877 122.820 0.013 0.000 2.269 41 A HA 0.531 4.926 4.320 0.124 0.000 0.302 41 A C 0.210 177.731 177.584 -0.105 0.000 1.266 41 A CA -0.431 51.507 52.037 -0.165 0.000 0.894 41 A CB 0.045 18.897 19.000 -0.246 0.000 1.147 41 A HN 0.761 nan 8.150 nan 0.000 0.537 42 K N 3.538 123.836 120.400 -0.170 0.000 2.268 42 K HA 0.440 4.834 4.320 0.124 0.000 0.276 42 K C -1.607 174.909 176.600 -0.140 0.000 1.080 42 K CA -0.282 55.981 56.287 -0.041 0.000 0.910 42 K CB 0.170 32.662 32.500 -0.013 0.000 1.163 42 K HN 0.491 nan 8.250 nan 0.000 0.465 43 F N 5.917 125.867 119.950 0.000 0.000 2.390 43 F HA 0.324 4.925 4.527 0.123 0.000 0.361 43 F C 0.233 176.052 175.800 0.032 0.000 1.124 43 F CA -0.567 57.438 58.000 0.007 0.000 1.149 43 F CB 0.513 39.519 39.000 0.011 0.000 1.160 43 F HN 0.266 nan 8.300 nan 0.000 0.501 44 I N 3.804 124.458 120.570 0.139 0.000 2.321 44 I HA 0.217 4.461 4.170 0.124 0.000 0.291 44 I C 0.130 176.321 176.117 0.124 0.000 0.998 44 I CA -0.920 60.456 61.300 0.125 0.000 1.227 44 I CB 1.375 39.414 38.000 0.064 0.000 1.368 44 I HN 0.459 nan 8.210 nan 0.000 0.466 45 K N 6.888 127.376 120.400 0.146 0.000 2.379 45 K HA 0.192 4.587 4.320 0.124 0.000 0.284 45 K C -0.296 176.323 176.600 0.032 0.000 1.044 45 K CA -0.252 56.102 56.287 0.112 0.000 0.974 45 K CB 0.628 33.225 32.500 0.162 0.000 0.962 45 K HN 0.446 nan 8.250 nan 0.000 0.474 46 K N 3.168 123.587 120.400 0.030 0.000 2.168 46 K HA 0.170 4.564 4.320 0.124 0.000 0.258 46 K C -0.067 176.511 176.600 -0.037 0.000 1.010 46 K CA -0.518 55.769 56.287 -0.001 0.000 0.929 46 K CB 0.762 33.279 32.500 0.029 0.000 0.998 46 K HN 0.493 nan 8.250 nan 0.000 0.479 47 R N 1.856 122.320 120.500 -0.060 0.000 2.537 47 R HA 0.005 4.419 4.340 0.124 0.000 0.280 47 R C 0.914 177.198 176.300 -0.026 0.000 1.058 47 R CA 0.378 56.440 56.100 -0.064 0.000 1.057 47 R CB 0.423 30.684 30.300 -0.066 0.000 0.973 47 R HN 0.590 nan 8.270 nan 0.000 0.438 48 R N 0.303 120.791 120.500 -0.019 0.000 2.210 48 R HA -0.000 4.414 4.340 0.124 0.000 0.203 48 R C 0.849 177.147 176.300 -0.004 0.000 1.010 48 R CA 0.879 56.977 56.100 -0.002 0.000 1.008 48 R CB 0.238 30.542 30.300 0.006 0.000 0.923 48 R HN 0.695 nan 8.270 nan 0.000 0.469 49 T N -3.341 111.207 114.554 -0.010 0.000 2.838 49 T HA 0.252 4.676 4.350 0.124 0.000 0.292 49 T C 0.454 175.146 174.700 -0.013 0.000 1.113 49 T CA -1.015 61.080 62.100 -0.009 0.000 1.008 49 T CB 2.366 71.231 68.868 -0.006 0.000 1.259 49 T HN -0.139 nan 8.240 nan 0.000 0.520 50 K N 0.033 120.426 120.400 -0.010 0.000 2.288 50 K HA 0.026 4.420 4.320 0.124 0.000 0.201 50 K C 1.281 177.873 176.600 -0.013 0.000 1.048 50 K CA 1.249 57.529 56.287 -0.011 0.000 0.956 50 K CB -0.110 32.384 32.500 -0.010 0.000 0.746 50 K HN 0.669 nan 8.250 nan 0.000 0.461 51 S N -1.120 114.572 115.700 -0.013 0.000 2.952 51 S HA 0.163 4.707 4.470 0.124 0.000 0.251 51 S C -0.105 174.486 174.600 -0.015 0.000 1.021 51 S CA -0.817 57.374 58.200 -0.014 0.000 1.067 51 S CB 0.661 63.855 63.200 -0.011 0.000 1.002 51 S HN 0.077 nan 8.310 nan 0.000 0.574 52 S N 1.900 117.588 115.700 -0.020 0.000 2.617 52 S HA 0.446 4.990 4.470 0.124 0.000 0.269 52 S C 1.400 175.983 174.600 -0.030 0.000 1.292 52 S CA -0.605 57.583 58.200 -0.020 0.000 1.010 52 S CB 0.763 63.949 63.200 -0.024 0.000 0.944 52 S HN 0.600 nan 8.310 nan 0.000 0.536 53 R N 2.544 123.035 120.500 -0.016 0.000 2.282 53 R HA 0.259 4.673 4.340 0.124 0.000 0.195 53 R C 0.397 176.679 176.300 -0.031 0.000 0.909 53 R CA -0.015 56.080 56.100 -0.009 0.000 1.039 53 R CB -0.709 29.609 30.300 0.030 0.000 1.015 53 R HN 0.483 nan 8.270 nan 0.000 0.513 54 R N 0.996 121.480 120.500 -0.027 0.000 2.490 54 R HA 0.418 4.832 4.340 0.124 0.000 0.278 54 R C -0.020 176.081 176.300 -0.331 0.000 1.069 54 R CA 1.478 57.552 56.100 -0.043 0.000 1.080 54 R CB 0.540 30.885 30.300 0.074 0.000 1.030 54 R HN 0.489 nan 8.270 nan 0.000 0.491 55 G N 0.572 108.902 108.800 -0.783 0.000 2.855 55 G HA2 -0.221 3.813 3.960 0.124 0.000 0.352 55 G HA3 -0.221 3.813 3.960 0.124 0.000 0.352 55 G C -1.249 173.215 174.900 -0.727 0.000 1.415 55 G CA -0.455 44.226 45.100 -0.699 0.000 0.871 55 G HN 0.591 nan 8.290 nan 0.000 0.543 56 V N 0.919 120.606 119.914 -0.377 0.000 2.435 56 V HA 0.646 4.841 4.120 0.124 0.000 0.290 56 V C 1.142 177.170 176.094 -0.111 0.000 1.030 56 V CA 0.113 62.283 62.300 -0.217 0.000 0.881 56 V CB 1.351 33.113 31.823 -0.102 0.000 0.983 56 V HN 1.741 nan 8.190 nan 0.000 0.445 57 S N 4.489 120.141 115.700 -0.080 0.000 2.573 57 S HA 0.124 4.668 4.470 0.124 0.000 0.277 57 S C 1.136 175.730 174.600 -0.010 0.000 1.346 57 S CA 0.026 58.202 58.200 -0.040 0.000 1.034 57 S CB 0.669 63.854 63.200 -0.026 0.000 0.879 57 S HN 0.749 nan 8.310 nan 0.000 0.528 58 R N 1.060 121.561 120.500 0.001 0.000 2.096 58 R HA -0.141 4.274 4.340 0.124 0.000 0.235 58 R C 2.316 178.633 176.300 0.028 0.000 1.127 58 R CA 1.850 57.964 56.100 0.025 0.000 0.968 58 R CB -0.452 29.857 30.300 0.015 0.000 0.861 58 R HN 0.948 nan 8.270 nan 0.000 0.440 59 E N 0.037 120.245 120.200 0.013 0.000 2.070 59 E HA -0.236 4.188 4.350 0.124 0.000 0.197 59 E C 1.087 177.695 176.600 0.013 0.000 1.004 59 E CA 1.895 58.303 56.400 0.013 0.000 0.805 59 E CB -0.004 29.704 29.700 0.012 0.000 0.744 59 E HN 0.374 nan 8.360 nan 0.000 0.451 60 D N 0.060 120.467 120.400 0.011 0.000 2.144 60 D HA -0.105 4.609 4.640 0.124 0.000 0.200 60 D C 1.996 178.303 176.300 0.012 0.000 0.978 60 D CA 0.764 54.768 54.000 0.005 0.000 0.833 60 D CB -0.116 40.691 40.800 0.012 0.000 0.961 60 D HN 0.303 nan 8.370 nan 0.000 0.470 61 I N 0.965 121.553 120.570 0.031 0.000 2.202 61 I HA -0.207 4.037 4.170 0.124 0.000 0.242 61 I C 2.171 178.333 176.117 0.073 0.000 1.091 61 I CA 1.063 62.392 61.300 0.047 0.000 1.368 61 I CB -0.191 37.853 38.000 0.074 0.000 1.058 61 I HN -0.026 nan 8.210 nan 0.000 0.410 62 E N 0.436 120.701 120.200 0.109 0.000 2.110 62 E HA -0.249 4.175 4.350 0.124 0.000 0.193 62 E C 2.257 178.893 176.600 0.060 0.000 0.988 62 E CA 0.796 57.280 56.400 0.140 0.000 0.804 62 E CB -0.123 29.633 29.700 0.094 0.000 0.745 62 E HN 0.355 nan 8.360 nan 0.000 0.458 63 R N 1.322 121.828 120.500 0.009 0.000 2.073 63 R HA -0.204 4.210 4.340 0.124 0.000 0.234 63 R C 2.276 178.557 176.300 -0.032 0.000 1.134 63 R CA 1.814 57.891 56.100 -0.039 0.000 0.952 63 R CB -0.087 30.143 30.300 -0.116 0.000 0.850 63 R HN 0.137 nan 8.270 nan 0.000 0.433 64 E N -0.210 119.982 120.200 -0.015 0.000 2.077 64 E HA -0.164 4.260 4.350 0.124 0.000 0.193 64 E C 1.862 178.449 176.600 -0.022 0.000 0.989 64 E CA 1.599 58.004 56.400 0.008 0.000 0.800 64 E CB 0.081 29.798 29.700 0.028 0.000 0.746 64 E HN 0.230 nan 8.360 nan 0.000 0.452 65 V N 0.615 120.512 119.914 -0.029 0.000 2.343 65 V HA -0.240 3.954 4.120 0.124 0.000 0.247 65 V C 2.414 178.488 176.094 -0.033 0.000 1.051 65 V CA 1.930 64.194 62.300 -0.060 0.000 1.036 65 V CB -0.452 31.331 31.823 -0.066 0.000 0.654 65 V HN 0.261 nan 8.190 nan 0.000 0.451 66 S N -0.293 115.407 115.700 -0.000 0.000 2.382 66 S HA -0.078 4.466 4.470 0.124 0.000 0.228 66 S C 1.858 176.435 174.600 -0.039 0.000 1.027 66 S CA 1.496 59.691 58.200 -0.008 0.000 0.991 66 S CB -0.278 62.921 63.200 -0.001 0.000 0.823 66 S HN 0.498 nan 8.310 nan 0.000 0.469 67 I N 1.068 121.607 120.570 -0.051 0.000 2.233 67 I HA -0.142 4.102 4.170 0.124 0.000 0.243 67 I C 2.024 178.045 176.117 -0.161 0.000 1.093 67 I CA 1.021 62.275 61.300 -0.076 0.000 1.380 67 I CB -0.310 37.674 38.000 -0.026 0.000 1.067 67 I HN 0.220 nan 8.210 nan 0.000 0.413 68 L N 0.521 121.623 121.223 -0.201 0.000 2.083 68 L HA -0.225 4.189 4.340 0.124 0.000 0.209 68 L C 2.478 179.257 176.870 -0.151 0.000 1.083 68 L CA 1.443 56.126 54.840 -0.262 0.000 0.752 68 L CB -0.496 41.437 42.059 -0.210 0.000 0.899 68 L HN 0.180 nan 8.230 nan 0.000 0.433 69 K N -0.112 120.229 120.400 -0.098 0.000 2.209 69 K HA -0.170 4.224 4.320 0.124 0.000 0.204 69 K C 1.828 178.404 176.600 -0.041 0.000 1.048 69 K CA 1.150 57.400 56.287 -0.062 0.000 0.940 69 K CB -0.028 32.447 32.500 -0.041 0.000 0.729 69 K HN 0.439 nan 8.250 nan 0.000 0.451 70 E N 0.831 121.005 120.200 -0.044 0.000 2.285 70 E HA -0.035 4.389 4.350 0.124 0.000 0.194 70 E C 0.711 177.338 176.600 0.045 0.000 0.997 70 E CA 0.304 56.697 56.400 -0.012 0.000 0.845 70 E CB -0.014 29.667 29.700 -0.031 0.000 0.782 70 E HN 0.384 nan 8.360 nan 0.000 0.491 71 I N -0.470 120.119 120.570 0.032 0.000 2.353 71 I HA 0.407 4.651 4.170 0.124 0.000 0.293 71 I C -0.590 175.582 176.117 0.091 0.000 0.992 71 I CA -0.939 60.459 61.300 0.164 0.000 1.268 71 I CB 1.165 39.234 38.000 0.115 0.000 1.387 71 I HN -0.267 nan 8.210 nan 0.000 0.478 72 Q N 6.032 125.893 119.800 0.101 0.000 2.444 72 Q HA 0.450 4.864 4.340 0.124 0.000 0.251 72 Q C -1.697 174.165 176.000 -0.231 0.000 0.939 72 Q CA -0.323 55.459 55.803 -0.034 0.000 0.740 72 Q CB 0.642 29.390 28.738 0.017 0.000 1.308 72 Q HN 0.854 nan 8.270 nan 0.000 0.461 73 H N 3.561 122.394 119.070 -0.394 0.000 3.112 73 H HA 0.275 4.906 4.556 0.125 0.000 0.347 73 H C -2.465 172.719 175.328 -0.239 0.000 1.188 73 H CA -1.608 54.139 56.048 -0.501 0.000 1.240 73 H CB 2.280 31.412 29.762 -1.049 0.000 1.920 73 H HN 0.323 nan 8.280 nan 0.000 0.535 74 P HA -0.046 nan 4.420 nan 0.000 0.221 74 P C 0.097 177.389 177.300 -0.012 0.000 1.145 74 P CA 1.393 64.361 63.100 -0.221 0.000 0.795 74 P CB 0.235 31.762 31.700 -0.287 0.000 0.775 75 N N -1.562 117.273 118.700 0.226 0.000 2.251 75 N HA 0.148 4.962 4.740 0.124 0.000 0.217 75 N C -0.812 174.809 175.510 0.185 0.000 1.124 75 N CA -0.132 53.047 53.050 0.214 0.000 0.843 75 N CB 0.561 39.191 38.487 0.239 0.000 1.024 75 N HN -0.074 nan 8.380 nan 0.000 0.501 76 V N 1.519 121.537 119.914 0.173 0.000 2.841 76 V HA 0.381 4.575 4.120 0.124 0.000 0.310 76 V C 0.147 176.317 176.094 0.127 0.000 1.090 76 V CA -1.369 61.045 62.300 0.190 0.000 0.930 76 V CB 1.975 33.926 31.823 0.213 0.000 1.014 76 V HN 0.096 nan 8.190 nan 0.000 0.425 77 I N 1.436 122.105 120.570 0.165 0.000 2.938 77 I HA 0.581 4.825 4.170 0.124 0.000 0.285 77 I C 0.561 176.689 176.117 0.019 0.000 1.182 77 I CA 0.267 61.627 61.300 0.100 0.000 1.388 77 I CB 0.785 38.867 38.000 0.137 0.000 1.390 77 I HN 0.809 nan 8.210 nan 0.000 0.600 78 T N 3.108 117.679 114.554 0.028 0.000 2.942 78 T HA 0.636 5.060 4.350 0.124 0.000 0.289 78 T C -0.650 174.063 174.700 0.023 0.000 1.044 78 T CA -0.919 61.184 62.100 0.005 0.000 1.023 78 T CB 1.913 70.799 68.868 0.031 0.000 1.123 78 T HN 0.637 nan 8.240 nan 0.000 0.512 79 L N 1.383 122.603 121.223 -0.006 0.000 2.282 79 L HA 0.406 4.821 4.340 0.124 0.000 0.288 79 L C 1.024 177.908 176.870 0.023 0.000 1.033 79 L CA -0.333 54.497 54.840 -0.016 0.000 0.807 79 L CB 0.812 42.824 42.059 -0.080 0.000 1.209 79 L HN 0.938 nan 8.230 nan 0.000 0.423 80 H N 3.715 122.725 119.070 -0.100 0.000 2.388 80 H HA 0.326 4.956 4.556 0.123 0.000 0.304 80 H C -0.389 174.846 175.328 -0.155 0.000 1.049 80 H CA 0.473 56.436 56.048 -0.143 0.000 1.371 80 H CB 0.877 30.425 29.762 -0.357 0.000 1.436 80 H HN 0.663 nan 8.280 nan 0.000 0.544 81 E N 0.135 120.188 120.200 -0.245 0.000 2.407 81 E HA 0.336 4.760 4.350 0.124 0.000 0.279 81 E C -1.634 174.825 176.600 -0.235 0.000 1.012 81 E CA -0.665 55.563 56.400 -0.287 0.000 0.800 81 E CB 3.376 32.952 29.700 -0.206 0.000 1.276 81 E HN -0.051 nan 8.360 nan 0.000 0.452 82 V N 1.923 121.646 119.914 -0.319 0.000 2.588 82 V HA 0.473 4.668 4.120 0.124 0.000 0.304 82 V C -1.307 174.560 176.094 -0.379 0.000 1.042 82 V CA -0.775 61.306 62.300 -0.366 0.000 0.877 82 V CB 0.995 32.425 31.823 -0.656 0.000 0.996 82 V HN 0.560 nan 8.190 nan 0.000 0.425 83 Y N 2.085 122.245 120.300 -0.232 0.000 2.587 83 Y HA 0.757 5.381 4.550 0.123 0.000 0.337 83 Y C 0.332 176.203 175.900 -0.049 0.000 1.065 83 Y CA -0.883 57.162 58.100 -0.092 0.000 1.126 83 Y CB 1.985 40.393 38.460 -0.087 0.000 1.279 83 Y HN 0.791 nan 8.280 nan 0.000 0.489 84 E N 0.359 120.693 120.200 0.222 0.000 2.392 84 E HA 0.583 5.007 4.350 0.124 0.000 0.279 84 E C -1.832 174.869 176.600 0.168 0.000 0.964 84 E CA -1.077 55.435 56.400 0.187 0.000 0.777 84 E CB 2.349 32.209 29.700 0.266 0.000 1.249 84 E HN 0.650 nan 8.360 nan 0.000 0.449 85 N N 0.445 119.228 118.700 0.138 0.000 3.387 85 N HA 0.295 5.109 4.740 0.124 0.000 0.322 85 N C 0.191 175.759 175.510 0.095 0.000 1.588 85 N CA -0.895 52.225 53.050 0.116 0.000 0.778 85 N CB 0.348 38.906 38.487 0.118 0.000 1.883 85 N HN 0.316 nan 8.380 nan 0.000 0.628 86 K N -0.738 119.708 120.400 0.077 0.000 2.152 86 K HA -0.104 4.290 4.320 0.124 0.000 0.206 86 K C 1.237 177.875 176.600 0.063 0.000 1.048 86 K CA 1.883 58.207 56.287 0.062 0.000 0.933 86 K CB -0.483 32.047 32.500 0.050 0.000 0.721 86 K HN 0.786 nan 8.250 nan 0.000 0.447 87 T N -0.663 113.936 114.554 0.075 0.000 3.023 87 T HA 0.017 4.441 4.350 0.124 0.000 0.249 87 T C -0.039 174.717 174.700 0.093 0.000 1.050 87 T CA 0.145 62.290 62.100 0.076 0.000 1.088 87 T CB 0.388 69.300 68.868 0.073 0.000 0.946 87 T HN -0.046 nan 8.240 nan 0.000 0.480 88 D N 0.244 120.712 120.400 0.113 0.000 2.661 88 D HA 0.492 5.206 4.640 0.124 0.000 0.228 88 D C -1.286 175.074 176.300 0.099 0.000 1.183 88 D CA -0.352 53.725 54.000 0.127 0.000 0.844 88 D CB 2.670 43.594 40.800 0.207 0.000 1.555 88 D HN 0.034 nan 8.370 nan 0.000 0.453 89 V N 1.710 121.661 119.914 0.061 0.000 2.472 89 V HA 0.463 4.657 4.120 0.124 0.000 0.290 89 V C -0.030 176.003 176.094 -0.101 0.000 1.037 89 V CA -0.610 61.684 62.300 -0.009 0.000 0.908 89 V CB 1.392 33.188 31.823 -0.045 0.000 0.985 89 V HN 0.339 nan 8.190 nan 0.000 0.454 90 I N 5.733 126.195 120.570 -0.181 0.000 2.382 90 I HA 0.390 4.634 4.170 0.124 0.000 0.285 90 I C -0.690 175.233 176.117 -0.324 0.000 1.007 90 I CA -0.210 60.867 61.300 -0.373 0.000 1.142 90 I CB 1.414 39.091 38.000 -0.538 0.000 1.289 90 I HN 0.319 nan 8.210 nan 0.000 0.453 91 L N 7.170 128.204 121.223 -0.315 0.000 2.264 91 L HA 0.397 4.812 4.340 0.124 0.000 0.289 91 L C -0.218 176.510 176.870 -0.236 0.000 1.044 91 L CA -0.178 54.509 54.840 -0.254 0.000 0.807 91 L CB 0.710 42.657 42.059 -0.187 0.000 1.192 91 L HN 0.361 nan 8.230 nan 0.000 0.425 92 I N 5.549 125.991 120.570 -0.213 0.000 2.291 92 I HA 0.268 4.512 4.170 0.124 0.000 0.292 92 I C 0.089 176.163 176.117 -0.071 0.000 1.064 92 I CA -0.095 61.079 61.300 -0.210 0.000 1.269 92 I CB 0.125 37.946 38.000 -0.298 0.000 1.418 92 I HN 0.435 nan 8.210 nan 0.000 0.485 93 L N 4.484 125.716 121.223 0.016 0.000 2.352 93 L HA 0.418 4.832 4.340 0.124 0.000 0.269 93 L C 0.857 177.863 176.870 0.227 0.000 1.034 93 L CA -0.895 54.000 54.840 0.091 0.000 0.806 93 L CB 1.273 43.372 42.059 0.066 0.000 1.244 93 L HN 0.521 nan 8.230 nan 0.000 0.447 94 E N 1.540 121.862 120.200 0.203 0.000 2.529 94 E HA -0.023 4.401 4.350 0.124 0.000 0.259 94 E C -0.832 175.832 176.600 0.107 0.000 0.966 94 E CA -0.517 55.989 56.400 0.175 0.000 0.937 94 E CB 0.784 30.548 29.700 0.106 0.000 0.923 94 E HN 0.299 nan 8.360 nan 0.000 0.468 95 L N 5.652 126.900 121.223 0.041 0.000 2.367 95 L HA 0.180 4.594 4.340 0.124 0.000 0.275 95 L C -1.115 175.763 176.870 0.014 0.000 1.129 95 L CA -0.111 54.740 54.840 0.018 0.000 0.839 95 L CB 1.264 43.299 42.059 -0.039 0.000 1.133 95 L HN 0.323 nan 8.230 nan 0.000 0.453 96 V N 6.259 126.194 119.914 0.035 0.000 2.326 96 V HA 0.525 4.719 4.120 0.124 0.000 0.281 96 V C 0.787 176.901 176.094 0.033 0.000 1.015 96 V CA 0.095 62.415 62.300 0.033 0.000 0.823 96 V CB 0.675 32.527 31.823 0.047 0.000 1.009 96 V HN 0.958 nan 8.190 nan 0.000 0.436 97 A N 3.262 126.096 122.820 0.023 0.000 2.308 97 A HA 0.403 4.797 4.320 0.124 0.000 0.217 97 A C 1.834 179.441 177.584 0.038 0.000 1.216 97 A CA 0.728 52.781 52.037 0.026 0.000 0.864 97 A CB 0.156 19.163 19.000 0.011 0.000 0.902 97 A HN 0.906 nan 8.150 nan 0.000 0.499 98 G N -0.560 108.265 108.800 0.042 0.000 3.233 98 G HA2 0.461 4.495 3.960 0.124 0.000 0.227 98 G HA3 0.461 4.495 3.960 0.124 0.000 0.227 98 G C 0.863 175.812 174.900 0.081 0.000 1.175 98 G CA 0.540 45.675 45.100 0.059 0.000 0.781 98 G HN 1.471 nan 8.290 nan 0.000 0.542 99 G N -0.096 108.749 108.800 0.075 0.000 2.795 99 G HA2 -0.178 3.857 3.960 0.124 0.000 0.664 99 G HA3 -0.178 3.857 3.960 0.124 0.000 0.664 99 G C -0.363 174.590 174.900 0.088 0.000 1.381 99 G CA -0.607 44.547 45.100 0.090 0.000 0.853 99 G HN 0.441 nan 8.290 nan 0.000 0.545 100 E N -0.583 119.682 120.200 0.108 0.000 2.373 100 E HA 0.342 4.766 4.350 0.124 0.000 0.263 100 E C 1.482 178.142 176.600 0.100 0.000 1.073 100 E CA -0.478 55.983 56.400 0.103 0.000 0.894 100 E CB 1.240 31.029 29.700 0.148 0.000 1.008 100 E HN 0.543 nan 8.360 nan 0.000 0.420 101 L N 3.138 124.372 121.223 0.019 0.000 2.131 101 L HA -0.161 4.253 4.340 0.124 0.000 0.210 101 L C 1.723 178.619 176.870 0.043 0.000 1.092 101 L CA 1.570 56.362 54.840 -0.080 0.000 0.759 101 L CB -0.504 41.404 42.059 -0.251 0.000 0.903 101 L HN 0.694 nan 8.230 nan 0.000 0.435 102 F N 0.579 120.510 119.950 -0.032 0.000 2.120 102 F HA -0.287 4.315 4.527 0.125 0.000 0.300 102 F C 2.139 177.961 175.800 0.038 0.000 1.095 102 F CA 2.241 60.244 58.000 0.004 0.000 1.249 102 F CB -0.325 38.676 39.000 0.001 0.000 0.995 102 F HN 0.255 nan 8.300 nan 0.000 0.480 103 D N -0.287 120.191 120.400 0.130 0.000 2.123 103 D HA -0.203 4.511 4.640 0.124 0.000 0.200 103 D C 2.147 178.447 176.300 0.000 0.000 0.976 103 D CA 1.346 55.372 54.000 0.043 0.000 0.831 103 D CB -0.846 40.038 40.800 0.141 0.000 0.974 103 D HN 0.384 nan 8.370 nan 0.000 0.469 104 F N 1.661 121.566 119.950 -0.075 0.000 2.134 104 F HA -0.129 4.472 4.527 0.124 0.000 0.299 104 F C 2.206 177.942 175.800 -0.105 0.000 1.097 104 F CA 1.088 59.051 58.000 -0.062 0.000 1.264 104 F CB -0.170 38.809 39.000 -0.036 0.000 1.001 104 F HN -0.152 nan 8.300 nan 0.000 0.479 105 L N -0.285 120.954 121.223 0.027 0.000 2.093 105 L HA -0.175 4.239 4.340 0.124 0.000 0.208 105 L C 2.776 179.521 176.870 -0.209 0.000 1.085 105 L CA 1.018 55.803 54.840 -0.092 0.000 0.755 105 L CB -1.212 40.783 42.059 -0.105 0.000 0.904 105 L HN 0.223 nan 8.230 nan 0.000 0.435 106 A N -0.024 122.618 122.820 -0.295 0.000 1.933 106 A HA -0.214 4.180 4.320 0.124 0.000 0.218 106 A C 2.189 179.653 177.584 -0.201 0.000 1.175 106 A CA 1.617 53.480 52.037 -0.289 0.000 0.628 106 A CB -0.370 18.415 19.000 -0.358 0.000 0.814 106 A HN 0.447 nan 8.150 nan 0.000 0.444 107 E N 0.099 120.173 120.200 -0.209 0.000 2.072 107 E HA -0.119 4.305 4.350 0.124 0.000 0.191 107 E C 0.940 177.414 176.600 -0.210 0.000 0.985 107 E CA 1.284 57.564 56.400 -0.200 0.000 0.801 107 E CB -0.064 29.495 29.700 -0.235 0.000 0.750 107 E HN 0.815 nan 8.360 nan 0.000 0.452 111 L N 3.430 124.670 121.223 0.028 0.000 2.334 111 L HA 0.611 5.025 4.340 0.124 0.000 0.272 111 L C 1.070 177.979 176.870 0.065 0.000 1.020 111 L CA -1.001 53.890 54.840 0.085 0.000 0.812 111 L CB 1.764 43.931 42.059 0.180 0.000 1.264 111 L HN 0.854 nan 8.230 nan 0.000 0.439 112 T N -2.745 111.849 114.554 0.066 0.000 2.855 112 T HA 0.029 4.453 4.350 0.124 0.000 0.314 112 T C 0.883 175.636 174.700 0.089 0.000 1.077 112 T CA -0.270 61.865 62.100 0.058 0.000 1.095 112 T CB 0.778 69.670 68.868 0.039 0.000 0.987 112 T HN 0.707 nan 8.240 nan 0.000 0.546 113 E N 0.284 120.549 120.200 0.109 0.000 2.118 113 E HA -0.190 4.234 4.350 0.124 0.000 0.195 113 E C 2.084 178.714 176.600 0.050 0.000 0.992 113 E CA 1.424 57.933 56.400 0.181 0.000 0.804 113 E CB -0.056 29.807 29.700 0.272 0.000 0.741 113 E HN 0.911 nan 8.360 nan 0.000 0.458 114 E N 1.030 121.232 120.200 0.002 0.000 2.051 114 E HA -0.231 4.193 4.350 0.124 0.000 0.192 114 E C 1.852 178.406 176.600 -0.078 0.000 0.991 114 E CA 1.143 57.502 56.400 -0.070 0.000 0.799 114 E CB 0.122 29.789 29.700 -0.055 0.000 0.748 114 E HN 0.240 nan 8.360 nan 0.000 0.449 115 E N -0.014 120.177 120.200 -0.015 0.000 2.077 115 E HA -0.195 4.229 4.350 0.124 0.000 0.193 115 E C 2.037 178.688 176.600 0.085 0.000 0.989 115 E CA 0.871 57.273 56.400 0.003 0.000 0.800 115 E CB -0.137 29.629 29.700 0.109 0.000 0.746 115 E HN 0.351 nan 8.360 nan 0.000 0.452 116 A N 0.770 123.674 122.820 0.140 0.000 1.883 116 A HA -0.189 4.205 4.320 0.124 0.000 0.217 116 A C 2.369 179.982 177.584 0.049 0.000 1.186 116 A CA 2.002 54.156 52.037 0.195 0.000 0.624 116 A CB -0.897 18.236 19.000 0.221 0.000 0.822 116 A HN 0.197 nan 8.150 nan 0.000 0.444 117 T N -0.183 114.273 114.554 -0.164 0.000 2.915 117 T HA -0.070 4.354 4.350 0.124 0.000 0.269 117 T C 1.729 176.273 174.700 -0.260 0.000 1.071 117 T CA 1.257 63.112 62.100 -0.409 0.000 1.132 117 T CB -0.142 68.314 68.868 -0.687 0.000 0.878 117 T HN 0.437 nan 8.240 nan 0.000 0.479 118 E N 0.578 120.654 120.200 -0.205 0.000 2.106 118 E HA 0.009 4.433 4.350 0.124 0.000 0.192 118 E C 1.838 178.306 176.600 -0.220 0.000 0.984 118 E CA 0.865 57.120 56.400 -0.243 0.000 0.806 118 E CB -0.307 29.202 29.700 -0.318 0.000 0.750 118 E HN 0.568 nan 8.360 nan 0.000 0.458 119 F N 0.454 120.339 119.950 -0.108 0.000 2.113 119 F HA -0.179 4.422 4.527 0.124 0.000 0.297 119 F C 2.404 178.158 175.800 -0.076 0.000 1.103 119 F CA 0.472 58.416 58.000 -0.093 0.000 1.248 119 F CB -0.225 38.729 39.000 -0.076 0.000 0.999 119 F HN 0.048 nan 8.300 nan 0.000 0.475 120 L N 0.729 122.025 121.223 0.121 0.000 2.046 120 L HA -0.190 4.224 4.340 0.124 0.000 0.208 120 L C 2.083 178.949 176.870 -0.007 0.000 1.077 120 L CA 1.839 56.708 54.840 0.049 0.000 0.747 120 L CB -0.680 41.373 42.059 -0.011 0.000 0.896 120 L HN -0.026 nan 8.230 nan 0.000 0.432 121 K N -0.931 119.421 120.400 -0.080 0.000 2.103 121 K HA -0.214 4.180 4.320 0.124 0.000 0.207 121 K C 2.090 178.683 176.600 -0.012 0.000 1.048 121 K CA 1.886 58.129 56.287 -0.073 0.000 0.930 121 K CB -0.181 32.248 32.500 -0.118 0.000 0.716 121 K HN 0.539 nan 8.250 nan 0.000 0.444 122 Q N 0.375 120.177 119.800 0.003 0.000 2.083 122 Q HA -0.079 4.335 4.340 0.124 0.000 0.198 122 Q C 2.167 178.204 176.000 0.062 0.000 0.969 122 Q CA 1.079 56.905 55.803 0.038 0.000 0.838 122 Q CB -0.072 28.685 28.738 0.032 0.000 0.900 122 Q HN 0.330 nan 8.270 nan 0.000 0.436 123 I N 0.761 121.366 120.570 0.058 0.000 2.179 123 I HA -0.306 3.938 4.170 0.124 0.000 0.242 123 I C 2.173 178.310 176.117 0.033 0.000 1.088 123 I CA 1.161 62.485 61.300 0.040 0.000 1.357 123 I CB -0.291 37.733 38.000 0.039 0.000 1.051 123 I HN 0.194 nan 8.210 nan 0.000 0.409 124 L N 0.351 121.604 121.223 0.051 0.000 2.079 124 L HA -0.246 4.168 4.340 0.124 0.000 0.210 124 L C 2.334 179.246 176.870 0.070 0.000 1.081 124 L CA 1.475 56.351 54.840 0.059 0.000 0.752 124 L CB -0.804 41.300 42.059 0.075 0.000 0.896 124 L HN 0.333 nan 8.230 nan 0.000 0.433 125 N N 0.430 119.177 118.700 0.079 0.000 2.120 125 N HA -0.141 4.673 4.740 0.124 0.000 0.188 125 N C 1.816 177.370 175.510 0.074 0.000 1.024 125 N CA 1.555 54.688 53.050 0.139 0.000 0.852 125 N CB -0.258 38.334 38.487 0.175 0.000 1.003 125 N HN 0.245 nan 8.380 nan 0.000 0.424 126 G N -0.446 108.366 108.800 0.020 0.000 2.402 126 G HA2 -0.148 3.886 3.960 0.124 0.000 0.216 126 G HA3 -0.148 3.886 3.960 0.124 0.000 0.216 126 G C 1.544 176.415 174.900 -0.048 0.000 1.162 126 G CA 0.913 45.957 45.100 -0.092 0.000 0.777 126 G HN 0.237 nan 8.290 nan 0.000 0.539 127 V N -0.159 119.725 119.914 -0.050 0.000 2.548 127 V HA -0.131 4.063 4.120 0.124 0.000 0.249 127 V C 2.248 178.238 176.094 -0.174 0.000 1.055 127 V CA 1.412 63.605 62.300 -0.179 0.000 1.065 127 V CB -0.635 31.027 31.823 -0.269 0.000 0.681 127 V HN 0.462 nan 8.190 nan 0.000 0.462 128 Y N 0.256 120.477 120.300 -0.133 0.000 2.181 128 Y HA -0.322 4.303 4.550 0.125 0.000 0.288 128 Y C 2.444 178.341 175.900 -0.004 0.000 1.146 128 Y CA 1.856 59.930 58.100 -0.044 0.000 1.164 128 Y CB -0.629 37.839 38.460 0.014 0.000 0.982 128 Y HN 0.376 nan 8.280 nan 0.000 0.515 129 Y N 0.146 120.323 120.300 -0.204 0.000 2.097 129 Y HA -0.289 4.336 4.550 0.126 0.000 0.282 129 Y C 2.183 177.980 175.900 -0.171 0.000 1.152 129 Y CA 2.227 60.158 58.100 -0.281 0.000 1.136 129 Y CB -0.694 37.465 38.460 -0.502 0.000 0.975 129 Y HN 0.148 nan 8.280 nan 0.000 0.498 130 L N -0.740 120.441 121.223 -0.071 0.000 2.012 130 L HA -0.305 4.110 4.340 0.124 0.000 0.210 130 L C 2.500 179.366 176.870 -0.006 0.000 1.073 130 L CA 1.960 56.782 54.840 -0.029 0.000 0.748 130 L CB -0.880 41.281 42.059 0.170 0.000 0.891 130 L HN 0.397 nan 8.230 nan 0.000 0.431 131 H N -1.294 117.694 119.070 -0.137 0.000 2.423 131 H HA -0.096 4.537 4.556 0.127 0.000 0.297 131 H C 2.496 177.705 175.328 -0.199 0.000 1.075 131 H CA 0.824 56.794 56.048 -0.129 0.000 1.342 131 H CB 0.255 29.984 29.762 -0.055 0.000 1.395 131 H HN 0.293 nan 8.280 nan 0.000 0.530 132 S N 0.646 116.225 115.700 -0.203 0.000 2.399 132 S HA -0.085 4.459 4.470 0.124 0.000 0.231 132 S C 1.847 176.298 174.600 -0.248 0.000 1.022 132 S CA 0.736 58.758 58.200 -0.297 0.000 0.983 132 S CB -0.047 62.871 63.200 -0.470 0.000 0.803 132 S HN 0.315 nan 8.310 nan 0.000 0.480 133 L N 1.177 122.229 121.223 -0.286 0.000 2.612 133 L HA 0.163 4.577 4.340 0.124 0.000 0.230 133 L C 0.298 177.078 176.870 -0.151 0.000 1.140 133 L CA 0.030 54.724 54.840 -0.242 0.000 0.896 133 L CB -0.230 41.630 42.059 -0.331 0.000 1.065 133 L HN 0.153 nan 8.230 nan 0.000 0.447 134 Q N -0.022 119.700 119.800 -0.130 0.000 2.481 134 Q HA -0.189 4.225 4.340 0.124 0.000 0.272 134 Q C -0.231 175.711 176.000 -0.097 0.000 1.157 134 Q CA 1.050 56.783 55.803 -0.116 0.000 0.935 134 Q CB -2.011 26.663 28.738 -0.107 0.000 1.338 134 Q HN 0.503 nan 8.270 nan 0.000 0.494 135 I N 0.626 121.158 120.570 -0.064 0.000 2.304 135 I HA 0.427 4.671 4.170 0.124 0.000 0.291 135 I C 0.670 176.772 176.117 -0.025 0.000 1.018 135 I CA -0.391 60.901 61.300 -0.014 0.000 1.260 135 I CB 1.479 39.513 38.000 0.056 0.000 1.390 135 I HN 0.139 nan 8.210 nan 0.000 0.475 136 A N 5.520 128.216 122.820 -0.208 0.000 2.320 136 A HA 0.209 4.604 4.320 0.124 0.000 0.287 136 A C 0.879 178.236 177.584 -0.378 0.000 1.181 136 A CA -0.317 51.421 52.037 -0.499 0.000 0.831 136 A CB 0.205 18.436 19.000 -1.281 0.000 1.102 136 A HN 0.867 nan 8.150 nan 0.000 0.513 137 H N 2.394 121.312 119.070 -0.255 0.000 2.372 137 H HA -0.094 4.539 4.556 0.127 0.000 0.301 137 H C 0.073 175.386 175.328 -0.023 0.000 1.065 137 H CA 2.073 58.034 56.048 -0.146 0.000 1.364 137 H CB -0.037 29.625 29.762 -0.166 0.000 1.406 137 H HN 0.809 nan 8.280 nan 0.000 0.521 138 F N -0.226 119.833 119.950 0.182 0.000 2.871 138 F HA -0.224 4.370 4.527 0.111 0.000 0.326 138 F C 0.258 176.124 175.800 0.111 0.000 0.675 138 F CA 1.313 59.370 58.000 0.095 0.000 1.188 138 F CB -1.699 37.317 39.000 0.028 0.000 1.567 138 F HN 0.318 nan 8.300 nan 0.000 0.325 139 D N 0.579 121.245 120.400 0.445 0.000 3.007 139 D HA 0.321 5.035 4.640 0.124 0.000 0.363 139 D C -0.247 176.175 176.300 0.203 0.000 1.474 139 D CA -0.009 54.159 54.000 0.280 0.000 0.767 139 D CB 0.016 40.906 40.800 0.151 0.000 1.227 139 D HN 0.103 nan 8.370 nan 0.000 0.471 140 L N 1.834 123.104 121.223 0.078 0.000 2.360 140 L HA 0.354 4.768 4.340 0.124 0.000 0.276 140 L C 0.496 177.205 176.870 -0.268 0.000 1.121 140 L CA 0.339 55.060 54.840 -0.199 0.000 0.845 140 L CB 0.419 42.377 42.059 -0.167 0.000 1.143 140 L HN 0.101 nan 8.230 nan 0.000 0.452 141 K N 2.056 122.201 120.400 -0.426 0.000 2.642 141 K HA 0.365 4.760 4.320 0.124 0.000 0.290 141 K C -2.837 173.493 176.600 -0.451 0.000 1.006 141 K CA -1.464 54.316 56.287 -0.846 0.000 0.869 141 K CB 1.095 32.767 32.500 -1.380 0.000 1.499 141 K HN -0.109 nan 8.250 nan 0.000 0.403 142 P HA -0.144 nan 4.420 nan 0.000 0.219 142 P C 0.262 177.547 177.300 -0.025 0.000 1.146 142 P CA 1.290 64.340 63.100 -0.083 0.000 0.808 142 P CB 0.139 31.901 31.700 0.103 0.000 0.779 143 E N -0.961 119.188 120.200 -0.085 0.000 2.338 143 E HA -0.106 4.318 4.350 0.124 0.000 0.197 143 E C 0.899 177.455 176.600 -0.074 0.000 1.007 143 E CA 0.893 57.237 56.400 -0.093 0.000 0.849 143 E CB -0.752 28.804 29.700 -0.240 0.000 0.774 143 E HN 0.438 nan 8.360 nan 0.000 0.506 144 N N -0.241 118.394 118.700 -0.109 0.000 2.214 144 N HA 0.109 4.923 4.740 0.124 0.000 0.214 144 N C -0.790 174.666 175.510 -0.089 0.000 1.132 144 N CA -0.183 52.817 53.050 -0.084 0.000 0.856 144 N CB 0.817 39.248 38.487 -0.093 0.000 1.020 144 N HN -0.023 nan 8.380 nan 0.000 0.509 145 I N 1.657 122.180 120.570 -0.079 0.000 2.389 145 I HA 0.374 4.618 4.170 0.124 0.000 0.288 145 I C -0.260 175.840 176.117 -0.028 0.000 0.999 145 I CA -0.146 61.117 61.300 -0.062 0.000 1.129 145 I CB 1.145 39.087 38.000 -0.097 0.000 1.288 145 I HN -0.029 nan 8.210 nan 0.000 0.444 146 M N 5.799 125.402 119.600 0.005 0.000 2.602 146 M HA 0.524 5.078 4.480 0.124 0.000 0.312 146 M C -1.070 175.244 176.300 0.024 0.000 1.181 146 M CA -1.070 54.243 55.300 0.021 0.000 0.910 146 M CB 2.704 35.329 32.600 0.042 0.000 1.723 146 M HN 0.179 nan 8.290 nan 0.000 0.459 147 L N 1.715 122.951 121.223 0.022 0.000 2.325 147 L HA 0.348 4.763 4.340 0.124 0.000 0.279 147 L C 0.935 177.819 176.870 0.022 0.000 1.054 147 L CA 0.173 55.024 54.840 0.019 0.000 0.804 147 L CB 0.995 43.051 42.059 -0.005 0.000 1.200 147 L HN 0.754 nan 8.230 nan 0.000 0.436 148 L N 0.698 121.927 121.223 0.011 0.000 2.056 148 L HA -0.040 4.375 4.340 0.124 0.000 0.207 148 L C 0.132 177.007 176.870 0.008 0.000 1.078 148 L CA 1.313 56.156 54.840 0.005 0.000 0.749 148 L CB 0.080 42.133 42.059 -0.009 0.000 0.901 148 L HN 0.677 nan 8.230 nan 0.000 0.433 149 D N -1.625 118.780 120.400 0.009 0.000 2.764 149 D HA 0.102 4.816 4.640 0.124 0.000 0.227 149 D C 0.371 176.697 176.300 0.044 0.000 1.347 149 D CA -0.468 53.546 54.000 0.023 0.000 0.953 149 D CB 1.259 42.064 40.800 0.008 0.000 1.476 149 D HN 0.092 nan 8.370 nan 0.000 0.585 150 R N 2.232 122.787 120.500 0.092 0.000 2.299 150 R HA 0.174 4.588 4.340 0.124 0.000 0.197 150 R C -0.035 176.397 176.300 0.221 0.000 0.971 150 R CA 0.235 56.450 56.100 0.191 0.000 1.030 150 R CB 0.061 30.527 30.300 0.277 0.000 0.932 150 R HN 0.033 nan 8.270 nan 0.000 0.477 151 N N 1.476 120.248 118.700 0.121 0.000 2.279 151 N HA 0.066 4.880 4.740 0.124 0.000 0.226 151 N C -0.196 175.354 175.510 0.066 0.000 1.126 151 N CA 0.120 53.227 53.050 0.095 0.000 0.846 151 N CB 1.369 39.891 38.487 0.059 0.000 1.050 151 N HN 0.186 nan 8.380 nan 0.000 0.502 152 V N -2.272 117.678 119.914 0.061 0.000 2.881 152 V HA 0.576 4.770 4.120 0.124 0.000 0.316 152 V C -1.825 174.286 176.094 0.028 0.000 1.070 152 V CA -1.705 60.608 62.300 0.023 0.000 0.976 152 V CB 1.821 33.638 31.823 -0.011 0.000 1.038 152 V HN -0.240 nan 8.190 nan 0.000 0.446 153 P HA 0.144 nan 4.420 nan 0.000 0.225 153 P C -0.009 177.255 177.300 -0.060 0.000 1.156 153 P CA 0.946 64.046 63.100 -0.000 0.000 0.787 153 P CB 0.083 31.773 31.700 -0.016 0.000 0.802 154 K N -0.208 120.121 120.400 -0.118 0.000 2.753 154 K HA 0.317 4.712 4.320 0.124 0.000 0.185 154 K C -2.754 173.687 176.600 -0.265 0.000 1.071 154 K CA -1.734 54.411 56.287 -0.236 0.000 0.999 154 K CB 1.119 33.499 32.500 -0.199 0.000 1.244 154 K HN -0.024 nan 8.250 nan 0.000 0.594 155 P HA 0.016 nan 4.420 nan 0.000 0.266 155 P C -0.472 176.702 177.300 -0.211 0.000 1.195 155 P CA -0.195 62.770 63.100 -0.224 0.000 0.768 155 P CB 0.604 32.168 31.700 -0.226 0.000 0.838 156 R N 2.590 123.027 120.500 -0.106 0.000 2.441 156 R HA 0.478 4.892 4.340 0.124 0.000 0.284 156 R C 0.362 176.657 176.300 -0.008 0.000 1.070 156 R CA -0.530 55.532 56.100 -0.064 0.000 1.047 156 R CB 0.208 30.477 30.300 -0.051 0.000 1.016 156 R HN 0.510 nan 8.270 nan 0.000 0.477 157 I N -1.981 118.604 120.570 0.025 0.000 3.002 157 I HA 0.574 4.818 4.170 0.124 0.000 0.310 157 I C -0.702 175.447 176.117 0.053 0.000 1.087 157 I CA -0.739 60.594 61.300 0.057 0.000 1.017 157 I CB 2.112 40.177 38.000 0.107 0.000 1.226 157 I HN 0.276 nan 8.210 nan 0.000 0.443 158 K N 4.005 124.439 120.400 0.056 0.000 2.468 158 K HA 0.599 4.993 4.320 0.124 0.000 0.252 158 K C -1.342 175.304 176.600 0.078 0.000 0.932 158 K CA -0.638 55.696 56.287 0.078 0.000 0.794 158 K CB 2.513 35.062 32.500 0.081 0.000 1.241 158 K HN 0.580 nan 8.250 nan 0.000 0.428 159 I N 4.985 125.616 120.570 0.101 0.000 2.496 159 I HA 0.177 4.421 4.170 0.124 0.000 0.285 159 I C 0.539 176.779 176.117 0.204 0.000 1.080 159 I CA -0.230 61.109 61.300 0.065 0.000 1.404 159 I CB 0.259 38.274 38.000 0.024 0.000 1.403 159 I HN 0.529 nan 8.210 nan 0.000 0.539 160 I N 1.834 122.481 120.570 0.128 0.000 3.436 160 I HA 0.636 4.880 4.170 0.124 0.000 0.296 160 I C -0.462 175.739 176.117 0.140 0.000 1.143 160 I CA -0.802 60.632 61.300 0.223 0.000 1.009 160 I CB 1.462 39.547 38.000 0.142 0.000 1.301 160 I HN 0.513 nan 8.210 nan 0.000 0.503 161 D N 0.659 121.167 120.400 0.181 0.000 3.437 161 D HA -0.218 4.496 4.640 0.124 0.000 0.243 161 D C -0.702 175.497 176.300 -0.168 0.000 1.104 161 D CA 0.592 54.633 54.000 0.069 0.000 1.009 161 D CB -0.982 39.844 40.800 0.043 0.000 0.937 161 D HN 0.552 nan 8.370 nan 0.000 0.417 162 F N 0.187 120.123 119.950 -0.024 0.000 2.663 162 F HA 0.357 4.954 4.527 0.118 0.000 0.299 162 F C 2.289 178.032 175.800 -0.095 0.000 1.143 162 F CA 0.294 58.220 58.000 -0.123 0.000 1.387 162 F CB 0.394 39.365 39.000 -0.049 0.000 1.019 162 F HN 0.358 nan 8.300 nan 0.000 0.523 163 G N -0.220 108.591 108.800 0.018 0.000 2.471 163 G HA2 -0.127 3.907 3.960 0.124 0.000 0.219 163 G HA3 -0.127 3.907 3.960 0.124 0.000 0.219 163 G C 1.386 176.317 174.900 0.052 0.000 1.125 163 G CA 0.569 45.697 45.100 0.047 0.000 0.775 163 G HN 0.426 nan 8.290 nan 0.000 0.548 164 L N 0.015 121.253 121.223 0.026 0.000 2.858 164 L HA 0.391 4.805 4.340 0.124 0.000 0.251 164 L C 1.406 178.459 176.870 0.305 0.000 1.149 164 L CA -0.431 54.504 54.840 0.159 0.000 0.955 164 L CB 0.348 42.498 42.059 0.151 0.000 1.289 164 L HN 0.164 nan 8.230 nan 0.000 0.542 165 A N -0.004 122.874 122.820 0.096 0.000 2.511 165 A HA 0.283 4.677 4.320 0.124 0.000 0.242 165 A C -0.787 176.902 177.584 0.174 0.000 1.069 165 A CA 0.551 52.669 52.037 0.135 0.000 0.763 165 A CB -0.187 18.906 19.000 0.155 0.000 1.001 165 A HN 0.364 nan 8.150 nan 0.000 0.498 166 H N 0.713 119.861 119.070 0.130 0.000 2.768 166 H HA 0.398 5.004 4.556 0.084 0.000 0.371 166 H C -0.454 174.900 175.328 0.044 0.000 1.151 166 H CA -0.753 55.377 56.048 0.137 0.000 1.165 166 H CB 1.312 31.246 29.762 0.286 0.000 1.722 166 H HN 0.540 nan 8.280 nan 0.000 0.543 167 K N 2.356 122.831 120.400 0.124 0.000 2.322 167 K HA 0.186 4.580 4.320 0.124 0.000 0.283 167 K C -0.371 176.271 176.600 0.071 0.000 1.042 167 K CA -0.262 56.055 56.287 0.049 0.000 0.958 167 K CB 0.696 33.199 32.500 0.005 0.000 0.984 167 K HN 0.463 nan 8.250 nan 0.000 0.473 168 I N 4.350 124.925 120.570 0.009 0.000 2.347 168 I HA 0.054 4.298 4.170 0.124 0.000 0.283 168 I C 0.858 176.939 176.117 -0.060 0.000 1.058 168 I CA -0.268 61.042 61.300 0.016 0.000 1.202 168 I CB 0.757 38.753 38.000 -0.007 0.000 1.386 168 I HN 0.440 nan 8.210 nan 0.000 0.475 169 D N 4.276 124.598 120.400 -0.131 0.000 2.194 169 D HA -0.037 4.677 4.640 0.124 0.000 0.204 169 D C 1.144 177.151 176.300 -0.488 0.000 0.964 169 D CA 1.649 55.416 54.000 -0.389 0.000 0.846 169 D CB 0.293 40.685 40.800 -0.680 0.000 0.962 169 D HN 0.454 nan 8.370 nan 0.000 0.490 170 F N -0.876 119.085 119.950 0.019 0.000 2.698 170 F HA 0.333 4.906 4.527 0.076 0.000 0.304 170 F C 1.725 177.531 175.800 0.010 0.000 1.108 170 F CA -0.152 57.857 58.000 0.014 0.000 1.263 170 F CB 1.142 40.154 39.000 0.020 0.000 1.013 170 F HN -0.029 nan 8.300 nan 0.000 0.532 171 G N 1.484 110.355 108.800 0.118 0.000 2.304 171 G HA2 -0.359 3.675 3.960 0.124 0.000 0.252 171 G HA3 -0.359 3.675 3.960 0.124 0.000 0.252 171 G C 0.016 174.969 174.900 0.088 0.000 1.014 171 G CA 0.445 45.591 45.100 0.076 0.000 0.619 171 G HN 0.622 nan 8.290 nan 0.000 0.525 172 N N -0.476 118.310 118.700 0.143 0.000 2.396 172 N HA 0.604 5.418 4.740 0.124 0.000 0.275 172 N C -1.025 174.599 175.510 0.190 0.000 1.218 172 N CA -0.206 52.928 53.050 0.139 0.000 0.812 172 N CB 1.715 40.259 38.487 0.094 0.000 1.592 172 N HN 0.580 nan 8.380 nan 0.000 0.480 173 E N -0.258 120.054 120.200 0.186 0.000 2.336 173 E HA 0.559 4.983 4.350 0.124 0.000 0.267 173 E C -1.773 174.945 176.600 0.196 0.000 0.906 173 E CA -0.926 55.589 56.400 0.192 0.000 0.781 173 E CB 1.464 31.266 29.700 0.170 0.000 1.261 173 E HN 0.538 nan 8.360 nan 0.000 0.436 174 F N 1.649 121.597 119.950 -0.003 0.000 2.564 174 F HA 0.426 5.017 4.527 0.107 0.000 0.329 174 F C -0.163 175.623 175.800 -0.023 0.000 1.458 174 F CA -0.604 57.380 58.000 -0.026 0.000 1.117 174 F CB 0.702 39.696 39.000 -0.011 0.000 1.383 174 F HN 0.659 nan 8.300 nan 0.000 0.571 175 K N 1.745 121.998 120.400 -0.245 0.000 2.455 175 K HA 0.165 4.559 4.320 0.124 0.000 0.206 175 K C 0.261 176.692 176.600 -0.282 0.000 1.027 175 K CA -0.216 55.908 56.287 -0.272 0.000 1.113 175 K CB -0.066 32.359 32.500 -0.125 0.000 0.850 175 K HN 0.401 nan 8.250 nan 0.000 0.503 176 N N 1.481 119.982 118.700 -0.333 0.000 2.560 176 N HA -0.218 4.596 4.740 0.124 0.000 0.296 176 N C -1.215 174.200 175.510 -0.157 0.000 1.257 176 N CA 0.599 53.549 53.050 -0.168 0.000 0.717 176 N CB -0.809 37.708 38.487 0.051 0.000 0.951 176 N HN 0.282 nan 8.380 nan 0.000 0.542 177 I N 2.028 122.402 120.570 -0.326 0.000 2.566 177 I HA 0.561 4.805 4.170 0.124 0.000 0.303 177 I C -0.119 175.849 176.117 -0.248 0.000 0.983 177 I CA -0.721 60.387 61.300 -0.320 0.000 1.235 177 I CB 0.903 38.498 38.000 -0.676 0.000 1.386 177 I HN 0.325 nan 8.210 nan 0.000 0.494 178 F N 2.934 122.747 119.950 -0.228 0.000 2.915 178 F HA 0.528 5.126 4.527 0.118 0.000 0.350 178 F C 0.281 176.012 175.800 -0.115 0.000 1.248 178 F CA -0.622 57.250 58.000 -0.213 0.000 1.084 178 F CB 1.182 40.054 39.000 -0.215 0.000 1.391 178 F HN 0.474 nan 8.300 nan 0.000 0.548 179 G N 1.898 110.761 108.800 0.105 0.000 2.666 179 G HA2 0.325 4.359 3.960 0.124 0.000 0.207 179 G HA3 0.325 4.359 3.960 0.124 0.000 0.207 179 G C -0.526 174.508 174.900 0.223 0.000 1.481 179 G CA -0.395 44.797 45.100 0.152 0.000 1.071 179 G HN 0.416 nan 8.290 nan 0.000 0.572 180 T N 2.358 117.035 114.554 0.204 0.000 2.794 180 T HA 0.309 4.733 4.350 0.124 0.000 0.296 180 T C -1.494 173.346 174.700 0.233 0.000 0.949 180 T CA -0.713 61.523 62.100 0.228 0.000 1.101 180 T CB 1.836 70.883 68.868 0.298 0.000 0.905 180 T HN 0.100 nan 8.240 nan 0.000 0.516 181 P HA -0.165 nan 4.420 nan 0.000 0.216 181 P C 1.399 178.720 177.300 0.035 0.000 1.154 181 P CA 0.891 64.059 63.100 0.113 0.000 0.865 181 P CB 0.238 31.977 31.700 0.064 0.000 0.789 182 E N -1.747 118.444 120.200 -0.016 0.000 2.219 182 E HA -0.185 4.239 4.350 0.124 0.000 0.198 182 E C 0.826 177.149 176.600 -0.461 0.000 0.998 182 E CA 1.047 57.279 56.400 -0.281 0.000 0.818 182 E CB -0.295 29.109 29.700 -0.493 0.000 0.741 182 E HN 0.272 nan 8.360 nan 0.000 0.477 183 F N -0.554 119.484 119.950 0.146 0.000 2.746 183 F HA 0.139 4.739 4.527 0.122 0.000 0.313 183 F C 0.389 176.298 175.800 0.182 0.000 1.095 183 F CA -0.560 57.552 58.000 0.186 0.000 1.224 183 F CB 0.749 39.832 39.000 0.138 0.000 1.060 183 F HN -0.157 nan 8.300 nan 0.000 0.584 184 V N 0.054 120.048 119.914 0.134 0.000 2.775 184 V HA 0.719 4.913 4.120 0.124 0.000 0.299 184 V C 0.470 176.305 176.094 -0.431 0.000 1.062 184 V CA -1.446 60.781 62.300 -0.122 0.000 1.063 184 V CB 0.446 32.060 31.823 -0.348 0.000 0.994 184 V HN 0.114 nan 8.190 nan 0.000 0.483 185 A N 4.575 127.005 122.820 -0.651 0.000 2.366 185 A HA 0.580 4.975 4.320 0.124 0.000 0.249 185 A C -1.026 175.913 177.584 -1.074 0.000 1.084 185 A CA -1.148 50.083 52.037 -1.344 0.000 0.794 185 A CB -0.165 18.384 19.000 -0.753 0.000 1.034 185 A HN 0.786 nan 8.150 nan 0.000 0.491 186 P HA -0.218 nan 4.420 nan 0.000 0.216 186 P C 1.244 178.248 177.300 -0.494 0.000 1.150 186 P CA 1.746 64.414 63.100 -0.721 0.000 0.843 186 P CB 0.072 31.406 31.700 -0.609 0.000 0.787 187 E N -0.121 119.813 120.200 -0.443 0.000 2.204 187 E HA -0.133 4.292 4.350 0.124 0.000 0.194 187 E C 1.979 178.356 176.600 -0.373 0.000 0.989 187 E CA 1.070 57.289 56.400 -0.300 0.000 0.824 187 E CB -1.147 28.432 29.700 -0.201 0.000 0.756 187 E HN 0.293 nan 8.360 nan 0.000 0.477 188 I N 1.288 121.534 120.570 -0.541 0.000 2.202 188 I HA -0.214 4.030 4.170 0.124 0.000 0.242 188 I C 2.564 178.088 176.117 -0.990 0.000 1.091 188 I CA 0.740 61.563 61.300 -0.795 0.000 1.368 188 I CB -0.199 37.241 38.000 -0.934 0.000 1.058 188 I HN -0.066 nan 8.210 nan 0.000 0.410 189 V N 1.155 120.608 119.914 -0.769 0.000 2.392 189 V HA -0.295 3.900 4.120 0.124 0.000 0.249 189 V C 1.414 177.334 176.094 -0.289 0.000 1.059 189 V CA 2.201 64.221 62.300 -0.466 0.000 1.051 189 V CB -0.947 30.689 31.823 -0.312 0.000 0.658 189 V HN 0.483 nan 8.190 nan 0.000 0.455 190 N N -1.655 116.903 118.700 -0.237 0.000 2.270 190 N HA 0.137 4.951 4.740 0.124 0.000 0.198 190 N C -0.248 175.364 175.510 0.169 0.000 1.117 190 N CA -0.103 52.949 53.050 0.003 0.000 0.845 190 N CB 0.091 38.553 38.487 -0.042 0.000 0.980 190 N HN 0.503 nan 8.380 nan 0.000 0.486 191 Y N -0.103 120.184 120.300 -0.022 0.000 3.589 191 Y HA -0.272 4.346 4.550 0.114 0.000 0.218 191 Y C -0.055 175.933 175.900 0.146 0.000 1.234 191 Y CA 0.233 58.356 58.100 0.039 0.000 1.576 191 Y CB -2.122 36.388 38.460 0.083 0.000 1.487 191 Y HN 0.184 nan 8.280 nan 0.000 0.616 192 E N 0.068 120.348 120.200 0.133 0.000 2.280 192 E HA 0.353 4.778 4.350 0.124 0.000 0.261 192 E C -2.165 174.534 176.600 0.164 0.000 1.088 192 E CA -2.035 54.438 56.400 0.121 0.000 0.915 192 E CB 0.448 30.145 29.700 -0.004 0.000 1.141 192 E HN -0.050 nan 8.360 nan 0.000 0.433 193 P HA 0.052 nan 4.420 nan 0.000 0.266 193 P C -0.634 176.703 177.300 0.062 0.000 1.195 193 P CA 0.547 63.729 63.100 0.137 0.000 0.768 193 P CB 0.402 32.106 31.700 0.006 0.000 0.838 194 L N 1.984 123.251 121.223 0.073 0.000 2.354 194 L HA 0.850 5.264 4.340 0.124 0.000 0.269 194 L C 0.851 177.840 176.870 0.197 0.000 1.005 194 L CA -0.408 54.477 54.840 0.075 0.000 0.819 194 L CB 2.240 44.246 42.059 -0.089 0.000 1.311 194 L HN 0.492 nan 8.230 nan 0.000 0.423 195 G N 0.522 109.448 108.800 0.210 0.000 2.911 195 G HA2 0.434 4.469 3.960 0.124 0.000 0.299 195 G HA3 0.434 4.469 3.960 0.124 0.000 0.299 195 G C 0.326 175.233 174.900 0.012 0.000 1.283 195 G CA -0.730 44.440 45.100 0.116 0.000 0.805 195 G HN 0.480 nan 8.290 nan 0.000 0.548 196 L N -0.068 121.056 121.223 -0.165 0.000 2.265 196 L HA -0.041 4.373 4.340 0.124 0.000 0.215 196 L C 2.598 179.395 176.870 -0.122 0.000 1.117 196 L CA 1.210 55.802 54.840 -0.413 0.000 0.782 196 L CB -0.339 41.295 42.059 -0.708 0.000 0.914 196 L HN 0.520 nan 8.230 nan 0.000 0.441 197 E N 0.763 120.965 120.200 0.002 0.000 2.153 197 E HA -0.189 4.235 4.350 0.124 0.000 0.194 197 E C 2.335 179.024 176.600 0.149 0.000 0.988 197 E CA 1.206 57.660 56.400 0.091 0.000 0.811 197 E CB -0.334 29.411 29.700 0.075 0.000 0.746 197 E HN 0.472 nan 8.360 nan 0.000 0.466 198 A N 1.430 124.341 122.820 0.151 0.000 1.940 198 A HA -0.255 4.139 4.320 0.124 0.000 0.219 198 A C 1.638 179.372 177.584 0.249 0.000 1.176 198 A CA 1.869 54.019 52.037 0.188 0.000 0.631 198 A CB -0.501 18.667 19.000 0.280 0.000 0.814 198 A HN 0.106 nan 8.150 nan 0.000 0.446 199 D N -0.574 119.962 120.400 0.227 0.000 2.144 199 D HA -0.135 4.579 4.640 0.124 0.000 0.199 199 D C 1.932 178.365 176.300 0.222 0.000 0.984 199 D CA 1.153 55.292 54.000 0.231 0.000 0.834 199 D CB -0.258 40.714 40.800 0.287 0.000 0.955 199 D HN 0.285 nan 8.370 nan 0.000 0.465 200 M N -0.610 119.133 119.600 0.237 0.000 2.175 200 M HA -0.123 4.431 4.480 0.124 0.000 0.264 200 M C 2.120 178.523 176.300 0.172 0.000 1.063 200 M CA 0.726 56.131 55.300 0.174 0.000 1.119 200 M CB -1.241 31.452 32.600 0.155 0.000 1.377 200 M HN 0.316 nan 8.290 nan 0.000 0.415 201 W N 1.500 122.826 121.300 0.042 0.000 2.335 201 W HA -0.184 4.553 4.660 0.128 0.000 0.311 201 W C 2.047 178.607 176.519 0.068 0.000 1.213 201 W CA 1.954 59.314 57.345 0.025 0.000 1.274 201 W CB -0.599 28.858 29.460 -0.005 0.000 1.148 201 W HN 0.226 nan 8.180 nan 0.000 0.498 202 S N 1.356 117.306 115.700 0.418 0.000 2.370 202 S HA -0.231 4.313 4.470 0.124 0.000 0.226 202 S C 1.845 176.571 174.600 0.209 0.000 1.033 202 S CA 1.873 60.285 58.200 0.352 0.000 1.011 202 S CB -0.652 62.730 63.200 0.304 0.000 0.852 202 S HN 0.289 nan 8.310 nan 0.000 0.457 203 I N 1.533 122.189 120.570 0.143 0.000 2.264 203 I HA -0.171 4.073 4.170 0.124 0.000 0.248 203 I C 2.666 178.857 176.117 0.123 0.000 1.111 203 I CA 1.139 62.516 61.300 0.129 0.000 1.382 203 I CB -0.830 37.243 38.000 0.121 0.000 1.060 203 I HN 0.380 nan 8.210 nan 0.000 0.418 204 G N 0.424 109.219 108.800 -0.008 0.000 2.418 204 G HA2 -0.185 3.849 3.960 0.124 0.000 0.217 204 G HA3 -0.185 3.849 3.960 0.124 0.000 0.217 204 G C 1.694 176.558 174.900 -0.061 0.000 1.158 204 G CA 0.932 45.968 45.100 -0.106 0.000 0.771 204 G HN 0.252 nan 8.290 nan 0.000 0.545 205 V N 1.181 121.046 119.914 -0.081 0.000 2.295 205 V HA -0.146 4.048 4.120 0.124 0.000 0.246 205 V C 2.788 179.016 176.094 0.225 0.000 1.049 205 V CA 1.532 63.838 62.300 0.010 0.000 1.024 205 V CB -0.447 31.433 31.823 0.095 0.000 0.648 205 V HN 0.387 nan 8.190 nan 0.000 0.447 206 I N 0.233 120.982 120.570 0.299 0.000 2.151 206 I HA -0.293 3.951 4.170 0.124 0.000 0.243 206 I C 2.557 178.827 176.117 0.255 0.000 1.080 206 I CA 2.094 63.562 61.300 0.281 0.000 1.339 206 I CB -0.709 37.396 38.000 0.175 0.000 1.039 206 I HN 0.340 nan 8.210 nan 0.000 0.409 207 T N -0.313 114.405 114.554 0.273 0.000 2.746 207 T HA -0.251 4.173 4.350 0.124 0.000 0.267 207 T C 1.778 176.679 174.700 0.335 0.000 1.039 207 T CA 1.457 63.752 62.100 0.325 0.000 1.142 207 T CB -0.503 68.628 68.868 0.439 0.000 0.866 207 T HN 0.323 nan 8.240 nan 0.000 0.444 208 Y N 1.637 122.049 120.300 0.187 0.000 2.165 208 Y HA -0.137 4.488 4.550 0.124 0.000 0.286 208 Y C 2.014 178.042 175.900 0.214 0.000 1.155 208 Y CA 0.972 59.222 58.100 0.249 0.000 1.164 208 Y CB -0.495 38.001 38.460 0.061 0.000 0.978 208 Y HN 0.192 nan 8.280 nan 0.000 0.513 209 I N -0.664 120.148 120.570 0.404 0.000 2.252 209 I HA -0.315 3.929 4.170 0.124 0.000 0.245 209 I C 2.309 178.497 176.117 0.119 0.000 1.102 209 I CA 1.058 62.506 61.300 0.247 0.000 1.385 209 I CB -0.444 37.706 38.000 0.249 0.000 1.064 209 I HN 0.226 nan 8.210 nan 0.000 0.414 210 L N 0.230 121.540 121.223 0.144 0.000 2.079 210 L HA -0.233 4.181 4.340 0.124 0.000 0.210 210 L C 2.415 179.326 176.870 0.068 0.000 1.081 210 L CA 1.458 56.361 54.840 0.104 0.000 0.752 210 L CB -0.420 41.728 42.059 0.150 0.000 0.896 210 L HN 0.304 nan 8.230 nan 0.000 0.433 211 L N -1.262 119.998 121.223 0.061 0.000 2.341 211 L HA -0.058 4.357 4.340 0.124 0.000 0.214 211 L C 2.304 179.005 176.870 -0.281 0.000 1.115 211 L CA 1.092 55.911 54.840 -0.036 0.000 0.820 211 L CB -0.122 41.971 42.059 0.057 0.000 0.944 211 L HN 0.368 nan 8.230 nan 0.000 0.452 212 S N -2.507 112.981 115.700 -0.353 0.000 2.631 212 S HA 0.230 4.774 4.470 0.124 0.000 0.246 212 S C 1.479 175.808 174.600 -0.452 0.000 1.068 212 S CA 0.459 58.311 58.200 -0.580 0.000 0.995 212 S CB 1.075 63.742 63.200 -0.888 0.000 0.944 212 S HN 0.340 nan 8.310 nan 0.000 0.529 213 G N 1.316 109.965 108.800 -0.250 0.000 2.162 213 G HA2 -0.014 4.020 3.960 0.124 0.000 0.260 213 G HA3 -0.014 4.020 3.960 0.124 0.000 0.260 213 G C 0.191 174.966 174.900 -0.209 0.000 0.976 213 G CA 0.179 45.158 45.100 -0.201 0.000 0.655 213 G HN 1.453 nan 8.290 nan 0.000 0.533 214 A N -0.735 121.964 122.820 -0.202 0.000 2.380 214 A HA 0.885 5.279 4.320 0.124 0.000 0.315 214 A C 0.139 177.827 177.584 0.173 0.000 1.101 214 A CA 0.532 52.523 52.037 -0.077 0.000 0.771 214 A CB 1.778 20.641 19.000 -0.229 0.000 1.287 214 A HN 1.360 nan 8.150 nan 0.000 0.436 215 S N 1.519 117.263 115.700 0.074 0.000 2.442 215 S HA 0.535 5.079 4.470 0.124 0.000 0.297 215 S C -1.399 173.037 174.600 -0.273 0.000 1.131 215 S CA -1.639 56.524 58.200 -0.061 0.000 1.092 215 S CB 0.905 64.063 63.200 -0.070 0.000 0.998 215 S HN 0.529 nan 8.310 nan 0.000 0.478 216 P HA 0.016 nan 4.420 nan 0.000 0.219 216 P C 0.382 177.121 177.300 -0.935 0.000 1.150 216 P CA 1.129 63.465 63.100 -1.274 0.000 0.814 216 P CB 0.021 30.463 31.700 -2.097 0.000 0.787 217 F N -1.702 118.107 119.950 -0.235 0.000 2.706 217 F HA 0.264 4.867 4.527 0.126 0.000 0.313 217 F C 1.027 176.784 175.800 -0.072 0.000 1.096 217 F CA -0.828 57.108 58.000 -0.106 0.000 1.219 217 F CB -0.484 38.474 39.000 -0.068 0.000 1.051 217 F HN -0.226 nan 8.300 nan 0.000 0.568 218 L N 1.538 122.779 121.223 0.030 0.000 2.534 218 L HA 0.470 4.884 4.340 0.124 0.000 0.271 218 L C 0.558 177.457 176.870 0.048 0.000 1.178 218 L CA 0.237 55.094 54.840 0.030 0.000 0.907 218 L CB -0.172 41.888 42.059 0.002 0.000 1.164 218 L HN 0.158 nan 8.230 nan 0.000 0.482 219 G N 2.948 111.779 108.800 0.052 0.000 2.753 219 G HA2 0.251 4.285 3.960 0.124 0.000 0.285 219 G HA3 0.251 4.285 3.960 0.124 0.000 0.285 219 G C -0.003 174.922 174.900 0.042 0.000 1.344 219 G CA -0.271 44.858 45.100 0.049 0.000 1.050 219 G HN 0.606 nan 8.290 nan 0.000 0.532 220 D N -0.670 119.753 120.400 0.039 0.000 2.323 220 D HA 0.105 4.820 4.640 0.124 0.000 0.209 220 D C 1.365 177.685 176.300 0.033 0.000 0.973 220 D CA 1.064 55.086 54.000 0.036 0.000 0.874 220 D CB 0.379 41.199 40.800 0.034 0.000 0.930 220 D HN 0.468 nan 8.370 nan 0.000 0.521 221 T N -3.620 110.953 114.554 0.032 0.000 2.901 221 T HA 0.361 4.785 4.350 0.124 0.000 0.293 221 T C 0.937 175.652 174.700 0.024 0.000 1.084 221 T CA -0.822 61.295 62.100 0.028 0.000 1.008 221 T CB 2.607 71.492 68.868 0.029 0.000 1.170 221 T HN -0.325 nan 8.240 nan 0.000 0.509 222 K N -0.067 120.342 120.400 0.016 0.000 2.063 222 K HA -0.156 4.238 4.320 0.124 0.000 0.208 222 K C 2.307 178.905 176.600 -0.004 0.000 1.048 222 K CA 1.355 57.642 56.287 0.000 0.000 0.928 222 K CB -0.145 32.340 32.500 -0.026 0.000 0.713 222 K HN 0.584 nan 8.250 nan 0.000 0.442 223 Q N 1.546 121.349 119.800 0.006 0.000 2.124 223 Q HA -0.213 4.201 4.340 0.124 0.000 0.202 223 Q C 1.529 177.541 176.000 0.022 0.000 0.977 223 Q CA 1.706 57.517 55.803 0.013 0.000 0.850 223 Q CB 0.095 28.854 28.738 0.035 0.000 0.901 223 Q HN 0.400 nan 8.270 nan 0.000 0.429 224 E N -0.706 119.511 120.200 0.028 0.000 2.072 224 E HA -0.113 4.311 4.350 0.124 0.000 0.191 224 E C 2.026 178.650 176.600 0.041 0.000 0.985 224 E CA 1.636 58.057 56.400 0.035 0.000 0.801 224 E CB -0.006 29.717 29.700 0.038 0.000 0.750 224 E HN 0.345 nan 8.360 nan 0.000 0.452 225 T N 1.533 116.110 114.554 0.038 0.000 2.684 225 T HA -0.152 4.272 4.350 0.124 0.000 0.267 225 T C 1.925 176.636 174.700 0.019 0.000 1.036 225 T CA 0.966 63.094 62.100 0.048 0.000 1.148 225 T CB -0.228 68.661 68.868 0.034 0.000 0.863 225 T HN 0.081 nan 8.240 nan 0.000 0.436 226 L N 0.673 121.896 121.223 0.000 0.000 2.046 226 L HA -0.062 4.353 4.340 0.124 0.000 0.208 226 L C 3.052 179.896 176.870 -0.043 0.000 1.077 226 L CA 1.145 55.968 54.840 -0.029 0.000 0.747 226 L CB -0.685 41.377 42.059 0.006 0.000 0.896 226 L HN 0.238 nan 8.230 nan 0.000 0.432 227 A N 0.402 123.219 122.820 -0.005 0.000 1.902 227 A HA -0.240 4.154 4.320 0.124 0.000 0.217 227 A C 2.018 179.607 177.584 0.008 0.000 1.181 227 A CA 2.169 54.208 52.037 0.003 0.000 0.623 227 A CB -0.826 18.188 19.000 0.024 0.000 0.818 227 A HN 0.534 nan 8.150 nan 0.000 0.443 228 N N -0.344 118.381 118.700 0.041 0.000 2.120 228 N HA -0.109 4.705 4.740 0.124 0.000 0.188 228 N C 1.596 177.129 175.510 0.039 0.000 1.024 228 N CA 1.253 54.375 53.050 0.120 0.000 0.852 228 N CB -0.213 38.408 38.487 0.224 0.000 1.003 228 N HN 0.260 nan 8.380 nan 0.000 0.424 229 V N 0.443 120.243 119.914 -0.191 0.000 2.261 229 V HA -0.248 3.946 4.120 0.124 0.000 0.246 229 V C 2.417 178.282 176.094 -0.381 0.000 1.047 229 V CA 1.708 63.658 62.300 -0.583 0.000 1.015 229 V CB -0.643 30.858 31.823 -0.537 0.000 0.642 229 V HN 0.325 nan 8.190 nan 0.000 0.446 230 S N -0.218 115.336 115.700 -0.244 0.000 2.383 230 S HA -0.161 4.383 4.470 0.124 0.000 0.229 230 S C 1.870 176.418 174.600 -0.087 0.000 1.030 230 S CA 1.535 59.623 58.200 -0.187 0.000 1.002 230 S CB -0.300 62.829 63.200 -0.118 0.000 0.829 230 S HN 0.631 nan 8.310 nan 0.000 0.467 231 A N 0.090 122.898 122.820 -0.021 0.000 2.238 231 A HA 0.423 4.817 4.320 0.124 0.000 0.208 231 A C 1.028 178.686 177.584 0.122 0.000 1.177 231 A CA 0.546 52.609 52.037 0.044 0.000 0.804 231 A CB -0.369 18.664 19.000 0.055 0.000 0.823 231 A HN 0.909 nan 8.150 nan 0.000 0.482 232 V N 0.670 120.692 119.914 0.180 0.000 5.616 232 V HA -0.214 3.980 4.120 0.124 0.000 0.301 232 V C 0.395 176.784 176.094 0.493 0.000 0.564 232 V CA 1.043 63.609 62.300 0.443 0.000 0.653 232 V CB -2.374 29.694 31.823 0.408 0.000 0.372 232 V HN 0.841 nan 8.190 nan 0.000 1.029 233 N N 1.734 120.722 118.700 0.479 0.000 2.968 233 N HA 0.298 5.112 4.740 0.124 0.000 0.271 233 N C -0.495 175.188 175.510 0.288 0.000 1.174 233 N CA -0.046 53.181 53.050 0.294 0.000 1.096 233 N CB 0.388 39.002 38.487 0.211 0.000 1.403 233 N HN 0.850 nan 8.380 nan 0.000 0.522 234 Y N -0.058 120.202 120.300 -0.068 0.000 2.581 234 Y HA 0.621 5.245 4.550 0.124 0.000 0.345 234 Y C -1.105 174.602 175.900 -0.321 0.000 1.036 234 Y CA -1.163 56.685 58.100 -0.419 0.000 1.042 234 Y CB 0.959 38.800 38.460 -1.032 0.000 1.289 234 Y HN 0.264 nan 8.280 nan 0.000 0.471 235 E N 1.364 121.275 120.200 -0.481 0.000 2.433 235 E HA 0.418 4.842 4.350 0.124 0.000 0.278 235 E C -2.087 174.345 176.600 -0.280 0.000 0.976 235 E CA -0.971 55.110 56.400 -0.532 0.000 0.793 235 E CB 1.832 31.375 29.700 -0.263 0.000 1.311 235 E HN 0.479 nan 8.360 nan 0.000 0.460 236 F N 1.907 121.779 119.950 -0.129 0.000 2.423 236 F HA 0.200 4.801 4.527 0.124 0.000 0.356 236 F C 0.519 176.334 175.800 0.026 0.000 1.170 236 F CA -0.464 57.379 58.000 -0.262 0.000 1.163 236 F CB 0.510 39.158 39.000 -0.586 0.000 1.318 236 F HN 0.189 nan 8.300 nan 0.000 0.569 237 E N 2.807 123.246 120.200 0.399 0.000 2.417 237 E HA -0.058 4.366 4.350 0.124 0.000 0.261 237 E C 0.710 177.437 176.600 0.211 0.000 1.000 237 E CA 0.178 56.705 56.400 0.213 0.000 0.919 237 E CB 0.595 30.321 29.700 0.043 0.000 0.955 237 E HN 0.541 nan 8.360 nan 0.000 0.455 238 D N 2.564 123.012 120.400 0.081 0.000 2.182 238 D HA -0.201 4.513 4.640 0.124 0.000 0.201 238 D C 1.515 177.818 176.300 0.005 0.000 0.986 238 D CA 1.091 55.130 54.000 0.065 0.000 0.847 238 D CB 0.156 40.969 40.800 0.021 0.000 0.942 238 D HN 0.631 nan 8.370 nan 0.000 0.467 239 E N -0.742 119.378 120.200 -0.134 0.000 2.160 239 E HA -0.209 4.215 4.350 0.124 0.000 0.195 239 E C 1.325 177.855 176.600 -0.117 0.000 0.991 239 E CA 0.999 57.275 56.400 -0.208 0.000 0.810 239 E CB 0.073 29.526 29.700 -0.411 0.000 0.742 239 E HN 0.324 nan 8.360 nan 0.000 0.466 240 Y N -1.930 118.363 120.300 -0.011 0.000 2.436 240 Y HA 0.124 4.748 4.550 0.124 0.000 0.288 240 Y C 1.140 176.812 175.900 -0.379 0.000 1.112 240 Y CA 0.268 58.233 58.100 -0.226 0.000 1.220 240 Y CB 0.137 38.396 38.460 -0.336 0.000 1.073 240 Y HN 0.038 nan 8.280 nan 0.000 0.552 241 F N -1.039 118.967 119.950 0.094 0.000 2.706 241 F HA 0.133 4.734 4.527 0.123 0.000 0.313 241 F C 2.124 177.904 175.800 -0.034 0.000 1.096 241 F CA 0.184 58.188 58.000 0.007 0.000 1.219 241 F CB -0.011 38.988 39.000 -0.002 0.000 1.051 241 F HN -0.077 nan 8.300 nan 0.000 0.568 242 S N -0.196 115.574 115.700 0.116 0.000 2.419 242 S HA -0.158 4.386 4.470 0.124 0.000 0.233 242 S C 1.384 176.002 174.600 0.030 0.000 1.016 242 S CA 1.492 59.726 58.200 0.056 0.000 0.974 242 S CB -0.260 62.957 63.200 0.029 0.000 0.786 242 S HN 0.278 nan 8.310 nan 0.000 0.492 243 N N 0.962 119.676 118.700 0.024 0.000 2.204 243 N HA 0.238 5.052 4.740 0.124 0.000 0.219 243 N C -0.794 174.724 175.510 0.014 0.000 1.151 243 N CA 0.105 53.162 53.050 0.012 0.000 0.867 243 N CB 0.762 39.252 38.487 0.006 0.000 1.043 243 N HN 0.355 nan 8.380 nan 0.000 0.516 244 T N 0.533 115.102 114.554 0.026 0.000 2.856 244 T HA 0.181 4.605 4.350 0.124 0.000 0.292 244 T C 0.666 175.352 174.700 -0.024 0.000 0.980 244 T CA -0.467 61.648 62.100 0.025 0.000 1.091 244 T CB 1.022 69.956 68.868 0.109 0.000 0.936 244 T HN 0.208 nan 8.240 nan 0.000 0.503 245 S N 2.116 117.798 115.700 -0.030 0.000 2.568 245 S HA 0.264 4.808 4.470 0.124 0.000 0.282 245 S C 1.629 176.134 174.600 -0.158 0.000 1.338 245 S CA -0.319 57.848 58.200 -0.056 0.000 1.045 245 S CB 0.616 63.824 63.200 0.012 0.000 0.873 245 S HN 0.796 nan 8.310 nan 0.000 0.516 246 A N 3.090 125.835 122.820 -0.126 0.000 1.969 246 A HA 0.059 4.453 4.320 0.124 0.000 0.218 246 A C 2.130 179.606 177.584 -0.179 0.000 1.169 246 A CA 1.001 52.939 52.037 -0.164 0.000 0.635 246 A CB -0.799 18.142 19.000 -0.098 0.000 0.810 246 A HN 0.891 nan 8.150 nan 0.000 0.445 247 L N -0.911 120.233 121.223 -0.131 0.000 2.083 247 L HA -0.205 4.209 4.340 0.124 0.000 0.209 247 L C 3.075 179.711 176.870 -0.390 0.000 1.083 247 L CA 1.015 55.803 54.840 -0.086 0.000 0.752 247 L CB -0.433 41.680 42.059 0.090 0.000 0.899 247 L HN 0.476 nan 8.230 nan 0.000 0.433 248 A N 0.100 122.416 122.820 -0.839 0.000 1.877 248 A HA -0.241 4.153 4.320 0.124 0.000 0.216 248 A C 2.261 179.401 177.584 -0.739 0.000 1.186 248 A CA 1.733 52.892 52.037 -1.463 0.000 0.620 248 A CB -0.340 17.975 19.000 -1.143 0.000 0.822 248 A HN 0.321 nan 8.150 nan 0.000 0.443 249 K N -0.429 119.618 120.400 -0.587 0.000 2.097 249 K HA -0.171 4.223 4.320 0.124 0.000 0.206 249 K C 1.865 178.304 176.600 -0.268 0.000 1.049 249 K CA 1.292 57.161 56.287 -0.697 0.000 0.933 249 K CB -0.219 31.654 32.500 -1.045 0.000 0.717 249 K HN 0.608 nan 8.250 nan 0.000 0.442 250 D N 0.633 120.941 120.400 -0.154 0.000 2.097 250 D HA -0.197 4.517 4.640 0.124 0.000 0.195 250 D C 1.811 178.174 176.300 0.105 0.000 0.989 250 D CA 1.046 55.075 54.000 0.048 0.000 0.827 250 D CB -0.037 40.844 40.800 0.136 0.000 0.966 250 D HN 0.114 nan 8.370 nan 0.000 0.456 251 F N 1.326 121.150 119.950 -0.209 0.000 2.065 251 F HA -0.196 4.406 4.527 0.124 0.000 0.298 251 F C 2.384 178.081 175.800 -0.172 0.000 1.112 251 F CA 1.498 59.231 58.000 -0.446 0.000 1.212 251 F CB -0.295 38.377 39.000 -0.546 0.000 0.975 251 F HN -0.071 nan 8.300 nan 0.000 0.476 252 I N 0.042 120.635 120.570 0.039 0.000 2.226 252 I HA -0.286 3.958 4.170 0.124 0.000 0.245 252 I C 2.541 178.665 176.117 0.013 0.000 1.100 252 I CA 1.252 62.580 61.300 0.047 0.000 1.374 252 I CB -0.530 37.633 38.000 0.273 0.000 1.057 252 I HN 0.063 nan 8.210 nan 0.000 0.413 253 R N 0.612 121.210 120.500 0.165 0.000 2.127 253 R HA -0.146 4.268 4.340 0.124 0.000 0.238 253 R C 2.162 178.496 176.300 0.057 0.000 1.134 253 R CA 1.232 57.444 56.100 0.187 0.000 0.975 253 R CB -0.265 30.165 30.300 0.217 0.000 0.865 253 R HN 0.409 nan 8.270 nan 0.000 0.447 254 R N 0.044 120.533 120.500 -0.019 0.000 2.299 254 R HA 0.067 4.481 4.340 0.124 0.000 0.197 254 R C 1.766 178.009 176.300 -0.095 0.000 0.971 254 R CA 0.412 56.492 56.100 -0.032 0.000 1.030 254 R CB 0.194 30.491 30.300 -0.005 0.000 0.932 254 R HN 0.224 nan 8.270 nan 0.000 0.477 255 L N -0.115 120.997 121.223 -0.185 0.000 2.388 255 L HA 0.122 4.536 4.340 0.124 0.000 0.209 255 L C 0.931 177.683 176.870 -0.197 0.000 1.061 255 L CA 0.254 54.980 54.840 -0.191 0.000 0.834 255 L CB 0.195 42.075 42.059 -0.299 0.000 1.029 255 L HN 0.067 nan 8.230 nan 0.000 0.473 256 L N 1.865 122.886 121.223 -0.338 0.000 2.583 256 L HA 0.196 4.610 4.340 0.124 0.000 0.239 256 L C -0.838 176.005 176.870 -0.046 0.000 1.347 256 L CA -0.262 54.192 54.840 -0.643 0.000 1.246 256 L CB -0.098 41.408 42.059 -0.920 0.000 1.496 256 L HN -0.058 nan 8.230 nan 0.000 0.413 257 V N 0.899 120.951 119.914 0.230 0.000 2.448 257 V HA 0.135 4.329 4.120 0.124 0.000 0.295 257 V C 1.051 177.379 176.094 0.391 0.000 1.025 257 V CA -0.714 61.757 62.300 0.285 0.000 0.859 257 V CB 2.205 34.125 31.823 0.162 0.000 0.988 257 V HN 0.460 nan 8.190 nan 0.000 0.431 258 K N 2.510 123.079 120.400 0.281 0.000 2.026 258 K HA -0.132 4.262 4.320 0.124 0.000 0.208 258 K C 0.851 177.476 176.600 0.041 0.000 1.048 258 K CA 1.419 57.777 56.287 0.118 0.000 0.929 258 K CB 0.095 32.632 32.500 0.061 0.000 0.713 258 K HN 0.764 nan 8.250 nan 0.000 0.439 259 D N 0.666 121.104 120.400 0.062 0.000 2.338 259 D HA 0.030 4.744 4.640 0.124 0.000 0.255 259 D C -1.794 174.536 176.300 0.050 0.000 1.237 259 D CA -2.297 51.724 54.000 0.035 0.000 0.883 259 D CB 1.461 42.283 40.800 0.037 0.000 1.087 259 D HN 0.047 nan 8.370 nan 0.000 0.485 260 P HA -0.147 nan 4.420 nan 0.000 0.219 260 P C 0.799 178.130 177.300 0.052 0.000 1.146 260 P CA 1.105 64.233 63.100 0.047 0.000 0.808 260 P CB 0.286 31.999 31.700 0.021 0.000 0.779 261 K N 0.060 120.483 120.400 0.039 0.000 2.283 261 K HA -0.053 4.341 4.320 0.124 0.000 0.202 261 K C 1.835 178.463 176.600 0.046 0.000 1.048 261 K CA 0.977 57.287 56.287 0.038 0.000 0.948 261 K CB -0.103 32.413 32.500 0.028 0.000 0.742 261 K HN 0.237 nan 8.250 nan 0.000 0.458 262 K N 0.445 120.877 120.400 0.054 0.000 2.361 262 K HA 0.052 4.447 4.320 0.124 0.000 0.194 262 K C 0.713 177.352 176.600 0.066 0.000 1.032 262 K CA -0.160 56.162 56.287 0.057 0.000 1.048 262 K CB 0.386 32.921 32.500 0.058 0.000 0.842 262 K HN 0.005 nan 8.250 nan 0.000 0.526 263 R N 1.444 121.990 120.500 0.077 0.000 2.594 263 R HA 0.150 4.565 4.340 0.124 0.000 0.272 263 R C 0.037 176.373 176.300 0.060 0.000 1.074 263 R CA -0.102 56.045 56.100 0.079 0.000 1.105 263 R CB 0.512 30.882 30.300 0.116 0.000 1.008 263 R HN -0.015 nan 8.270 nan 0.000 0.472 264 M N 2.741 122.360 119.600 0.031 0.000 2.250 264 M HA -0.017 4.537 4.480 0.124 0.000 0.337 264 M C 0.744 177.080 176.300 0.061 0.000 1.161 264 M CA 0.584 55.904 55.300 0.033 0.000 1.088 264 M CB 0.696 33.281 32.600 -0.024 0.000 1.639 264 M HN 0.740 nan 8.290 nan 0.000 0.447 265 T N -0.551 114.055 114.554 0.087 0.000 2.788 265 T HA 0.210 4.635 4.350 0.124 0.000 0.280 265 T C 0.976 175.761 174.700 0.142 0.000 0.984 265 T CA -0.895 61.280 62.100 0.124 0.000 0.972 265 T CB 0.976 69.919 68.868 0.126 0.000 1.039 265 T HN 0.600 nan 8.240 nan 0.000 0.530 266 I N 0.874 121.566 120.570 0.204 0.000 2.286 266 I HA -0.134 4.110 4.170 0.124 0.000 0.248 266 I C 2.688 178.910 176.117 0.174 0.000 1.115 266 I CA 1.574 62.991 61.300 0.194 0.000 1.392 266 I CB -0.704 37.429 38.000 0.222 0.000 1.065 266 I HN 0.741 nan 8.210 nan 0.000 0.418 267 Q N -0.104 119.816 119.800 0.200 0.000 2.084 267 Q HA -0.221 4.193 4.340 0.124 0.000 0.202 267 Q C 1.862 177.916 176.000 0.090 0.000 0.978 267 Q CA 1.764 57.641 55.803 0.123 0.000 0.844 267 Q CB -0.255 28.585 28.738 0.169 0.000 0.898 267 Q HN 0.524 nan 8.270 nan 0.000 0.426 268 D N 0.221 120.688 120.400 0.111 0.000 2.123 268 D HA -0.155 4.559 4.640 0.124 0.000 0.196 268 D C 2.138 178.536 176.300 0.164 0.000 0.992 268 D CA 1.775 55.846 54.000 0.118 0.000 0.833 268 D CB -0.309 40.554 40.800 0.106 0.000 0.954 268 D HN 0.255 nan 8.370 nan 0.000 0.455 269 S N 0.155 115.951 115.700 0.159 0.000 2.399 269 S HA -0.091 4.453 4.470 0.124 0.000 0.231 269 S C 2.176 176.965 174.600 0.316 0.000 1.022 269 S CA 0.538 58.894 58.200 0.261 0.000 0.983 269 S CB -0.579 62.744 63.200 0.205 0.000 0.803 269 S HN 0.247 nan 8.310 nan 0.000 0.480 270 L N 0.330 121.643 121.223 0.150 0.000 2.313 270 L HA 0.088 4.502 4.340 0.124 0.000 0.214 270 L C 2.484 179.400 176.870 0.076 0.000 1.119 270 L CA 0.649 55.526 54.840 0.062 0.000 0.809 270 L CB -0.272 41.731 42.059 -0.094 0.000 0.933 270 L HN 0.310 nan 8.230 nan 0.000 0.449 271 Q N -1.634 118.234 119.800 0.115 0.000 2.356 271 Q HA 0.061 4.476 4.340 0.124 0.000 0.205 271 Q C 0.572 176.665 176.000 0.156 0.000 0.901 271 Q CA 0.157 56.019 55.803 0.099 0.000 0.938 271 Q CB -0.079 28.701 28.738 0.070 0.000 1.081 271 Q HN 0.397 nan 8.270 nan 0.000 0.517 272 H N 2.434 121.601 119.070 0.162 0.000 3.001 272 H HA -0.010 4.621 4.556 0.124 0.000 0.334 272 H C -1.656 173.790 175.328 0.197 0.000 1.034 272 H CA -1.064 55.120 56.048 0.225 0.000 1.420 272 H CB 1.312 31.328 29.762 0.423 0.000 1.405 272 H HN -0.146 nan 8.280 nan 0.000 0.593 273 P HA -0.139 nan 4.420 nan 0.000 0.221 273 P C 1.204 178.660 177.300 0.260 0.000 1.145 273 P CA 0.907 64.035 63.100 0.047 0.000 0.795 273 P CB -0.113 31.549 31.700 -0.063 0.000 0.775 274 W N -0.200 121.306 121.300 0.343 0.000 2.467 274 W HA -0.048 4.685 4.660 0.122 0.000 0.275 274 W C 1.544 178.074 176.519 0.018 0.000 1.239 274 W CA 1.097 58.545 57.345 0.172 0.000 1.266 274 W CB -0.244 29.293 29.460 0.128 0.000 1.112 274 W HN -0.177 nan 8.180 nan 0.000 0.576 275 I N -0.180 120.451 120.570 0.102 0.000 3.039 275 I HA 0.006 4.250 4.170 0.124 0.000 0.270 275 I C 0.768 176.844 176.117 -0.068 0.000 1.150 275 I CA 0.348 61.570 61.300 -0.130 0.000 1.448 275 I CB -1.482 36.492 38.000 -0.043 0.000 1.197 275 I HN -0.328 nan 8.210 nan 0.000 0.450 276 K N 3.509 123.924 120.400 0.027 0.000 2.472 276 K HA 0.101 4.495 4.320 0.124 0.000 0.280 276 K C -2.114 174.472 176.600 -0.024 0.000 1.028 276 K CA -0.854 55.436 56.287 0.005 0.000 1.045 276 K CB -0.014 32.505 32.500 0.032 0.000 0.902 276 K HN -0.027 nan 8.250 nan 0.000 0.478 292 Q N -0.154 119.354 119.800 -0.486 0.000 2.319 292 Q HA 0.194 4.608 4.340 0.124 0.000 0.209 292 Q C -0.245 175.333 176.000 -0.704 0.000 0.884 292 Q CA 0.418 55.748 55.803 -0.788 0.000 0.938 292 Q CB 0.177 27.858 28.738 -1.763 0.000 1.098 292 Q HN 0.272 nan 8.270 nan 0.000 0.517 293 F N 2.188 122.038 119.950 -0.166 0.000 2.422 293 F HA 0.405 5.004 4.527 0.119 0.000 0.333 293 F C 0.939 176.703 175.800 -0.059 0.000 1.095 293 F CA -0.966 56.974 58.000 -0.101 0.000 1.038 293 F CB 1.146 40.093 39.000 -0.089 0.000 1.156 293 F HN -0.171 nan 8.300 nan 0.000 0.483 294 E N 0.000 120.285 120.200 0.142 0.000 2.725 294 E HA 0.000 4.424 4.350 0.124 0.000 0.291 294 E CA 0.000 56.447 56.400 0.078 0.000 0.976 294 E CB 0.000 29.733 29.700 0.054 0.000 0.812 294 E HN 0.000 nan 8.360 nan 0.000 0.440