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 1jkt_1_B DATA FIRST_RESID 2 DATA SEQUENCE TVFRQENVDD YYDTGEELGS GQFAVVKKCR EKSTGLQYAA KFIKKRRTKS DATA SEQUENCE SRRGVSREDI EREVSILKEI QHPNVITLHE VYENKTDVIL ILELVAGGEL DATA SEQUENCE FDFLAEKESL TEEEATEFLK QILNGVYYLH SLQIAHFDLK PENIMLLDRN DATA SEQUENCE VPKPRIKIID FGLAHKIDFG NEFKNIFGTP EFVAPEIVNY EPLGLEADMW DATA SEQUENCE SIGVITYILL SGASPFLGDT KQETLANVSA VNYEFEDEYF SNTSALAKDF DATA SEQUENCE IRRLLVKDPK KRMTIQDSLQ HPWIKP 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 0.000 174.188 174.700 -0.854 0.000 1.109 2 T CA 0.000 61.826 62.100 -0.456 0.000 1.349 2 T CB 0.000 68.626 68.868 -0.404 0.000 0.612 3 V N 1.624 121.171 119.914 -0.612 0.000 2.509 3 V HA 0.906 4.268 4.120 -1.264 0.000 0.284 3 V C -0.623 175.126 176.094 -0.575 0.000 1.047 3 V CA -0.115 61.853 62.300 -0.553 0.000 0.952 3 V CB 0.201 31.876 31.823 -0.247 0.000 0.988 3 V HN 0.673 nan 8.190 nan 0.000 0.469 4 F N 3.024 122.948 119.950 -0.042 0.000 2.873 4 F HA 0.688 4.458 4.527 -1.262 0.000 0.308 4 F C 0.928 176.672 175.800 -0.093 0.000 1.354 4 F CA -1.258 56.701 58.000 -0.068 0.000 1.037 4 F CB 0.521 39.493 39.000 -0.048 0.000 1.860 4 F HN 0.374 nan 8.300 nan 0.000 0.479 5 R N 1.202 121.768 120.500 0.109 0.000 2.265 5 R HA 0.317 3.898 4.340 -1.264 0.000 0.328 5 R C -1.102 175.233 176.300 0.059 0.000 0.969 5 R CA -0.638 55.427 56.100 -0.059 0.000 0.832 5 R CB 1.175 31.201 30.300 -0.456 0.000 1.139 5 R HN 0.378 nan 8.270 nan 0.000 0.457 6 Q N 2.477 122.329 119.800 0.087 0.000 2.936 6 Q HA 0.232 3.813 4.340 -1.264 0.000 0.383 6 Q C -0.644 175.441 176.000 0.141 0.000 1.167 6 Q CA 0.086 55.960 55.803 0.120 0.000 1.038 6 Q CB 0.573 29.364 28.738 0.089 0.000 1.409 6 Q HN 0.547 nan 8.270 nan 0.000 0.448 7 E N 0.576 120.907 120.200 0.217 0.000 2.312 7 E HA 0.275 3.867 4.350 -1.264 0.000 0.267 7 E C -0.668 176.081 176.600 0.247 0.000 0.894 7 E CA -0.838 55.700 56.400 0.230 0.000 0.773 7 E CB 1.254 31.144 29.700 0.317 0.000 1.241 7 E HN 0.029 nan 8.360 nan 0.000 0.432 8 N N 2.007 120.776 118.700 0.115 0.000 2.416 8 N HA -0.059 3.923 4.740 -1.264 0.000 0.271 8 N C 0.950 176.482 175.510 0.037 0.000 1.245 8 N CA 0.191 53.283 53.050 0.071 0.000 0.940 8 N CB 1.081 39.577 38.487 0.016 0.000 1.175 8 N HN 0.449 nan 8.380 nan 0.000 0.483 9 V N 3.476 123.403 119.914 0.021 0.000 2.592 9 V HA -0.266 3.095 4.120 -1.264 0.000 0.262 9 V C 1.235 177.275 176.094 -0.090 0.000 1.108 9 V CA 2.020 64.156 62.300 -0.272 0.000 1.121 9 V CB -0.141 31.417 31.823 -0.441 0.000 0.689 9 V HN 0.595 nan 8.190 nan 0.000 0.479 10 D N -0.381 120.006 120.400 -0.021 0.000 2.264 10 D HA -0.135 3.747 4.640 -1.264 0.000 0.208 10 D C 1.760 178.034 176.300 -0.044 0.000 0.966 10 D CA 1.349 55.355 54.000 0.010 0.000 0.864 10 D CB -0.232 40.572 40.800 0.008 0.000 0.933 10 D HN 0.617 nan 8.370 nan 0.000 0.499 11 D N 0.113 120.405 120.400 -0.180 0.000 2.149 11 D HA -0.167 3.715 4.640 -1.264 0.000 0.198 11 D C 0.964 177.001 176.300 -0.438 0.000 0.990 11 D CA 1.140 54.888 54.000 -0.421 0.000 0.839 11 D CB 0.077 40.397 40.800 -0.800 0.000 0.948 11 D HN 0.440 nan 8.370 nan 0.000 0.460 12 Y N -2.315 118.095 120.300 0.183 0.000 2.527 12 Y HA 0.274 4.065 4.550 -1.265 0.000 0.247 12 Y C 0.017 175.901 175.900 -0.028 0.000 1.138 12 Y CA -0.495 57.671 58.100 0.111 0.000 1.228 12 Y CB 0.180 38.756 38.460 0.192 0.000 1.252 12 Y HN -0.139 nan 8.280 nan 0.000 0.531 13 Y N -0.386 119.953 120.300 0.064 0.000 2.698 13 Y HA 0.486 4.277 4.550 -1.264 0.000 0.332 13 Y C -0.163 175.749 175.900 0.021 0.000 1.119 13 Y CA -1.289 56.834 58.100 0.038 0.000 1.109 13 Y CB 1.490 39.931 38.460 -0.031 0.000 1.308 13 Y HN -0.207 nan 8.280 nan 0.000 0.499 14 D N -0.837 119.692 120.400 0.214 0.000 2.636 14 D HA 0.635 4.517 4.640 -1.264 0.000 0.236 14 D C -1.231 175.158 176.300 0.149 0.000 1.176 14 D CA -0.277 53.801 54.000 0.129 0.000 1.081 14 D CB 1.299 42.152 40.800 0.088 0.000 1.213 14 D HN 0.481 nan 8.370 nan 0.000 0.633 15 T N -1.691 112.930 114.554 0.112 0.000 4.307 15 T HA 0.565 4.156 4.350 -1.264 0.000 0.313 15 T C 0.014 174.763 174.700 0.080 0.000 0.710 15 T CA -0.916 61.253 62.100 0.116 0.000 0.920 15 T CB 0.216 69.159 68.868 0.125 0.000 1.155 15 T HN 0.390 nan 8.240 nan 0.000 0.468 16 G N 0.485 109.330 108.800 0.076 0.000 2.849 16 G HA2 0.637 3.839 3.960 -1.264 0.000 0.174 16 G HA3 0.637 3.839 3.960 -1.264 0.000 0.174 16 G C -0.129 174.802 174.900 0.052 0.000 1.370 16 G CA -0.836 44.295 45.100 0.053 0.000 1.040 16 G HN 0.955 nan 8.290 nan 0.000 0.582 17 E N 0.771 120.995 120.200 0.041 0.000 3.377 17 E HA -0.185 3.407 4.350 -1.264 0.000 0.294 17 E C 0.118 176.748 176.600 0.050 0.000 0.760 17 E CA 0.267 56.690 56.400 0.039 0.000 1.073 17 E CB 0.025 29.746 29.700 0.035 0.000 0.770 17 E HN 0.359 nan 8.360 nan 0.000 0.523 18 E N 6.491 126.718 120.200 0.045 0.000 1.833 18 E HA -0.028 3.564 4.350 -1.264 0.000 0.258 18 E C 0.300 176.932 176.600 0.054 0.000 1.257 18 E CA -0.171 56.261 56.400 0.054 0.000 1.003 18 E CB -0.001 29.721 29.700 0.036 0.000 1.068 18 E HN 0.471 nan 8.360 nan 0.000 0.422 19 L N 1.863 123.124 121.223 0.063 0.000 2.356 19 L HA -0.022 3.560 4.340 -1.264 0.000 0.241 19 L C 1.430 178.333 176.870 0.056 0.000 1.242 19 L CA 0.480 55.354 54.840 0.057 0.000 0.820 19 L CB -0.227 41.867 42.059 0.060 0.000 1.124 19 L HN 0.520 nan 8.230 nan 0.000 0.584 20 G N 0.127 108.958 108.800 0.052 0.000 2.464 20 G HA2 0.161 3.363 3.960 -1.264 0.000 0.231 20 G HA3 0.161 3.363 3.960 -1.264 0.000 0.231 20 G C -0.301 174.632 174.900 0.054 0.000 1.267 20 G CA -0.271 44.858 45.100 0.048 0.000 0.863 20 G HN 0.469 nan 8.290 nan 0.000 0.559 21 S N -0.535 115.193 115.700 0.047 0.000 2.638 21 S HA 0.881 4.593 4.470 -1.264 0.000 0.302 21 S C 0.467 175.089 174.600 0.036 0.000 1.096 21 S CA 0.006 58.236 58.200 0.051 0.000 0.953 21 S CB 2.097 65.322 63.200 0.042 0.000 1.107 21 S HN 1.131 nan 8.310 nan 0.000 0.503 22 G N -0.314 108.510 108.800 0.039 0.000 2.818 22 G HA2 0.471 3.673 3.960 -1.264 0.000 0.286 22 G HA3 0.471 3.673 3.960 -1.264 0.000 0.286 22 G C 0.171 175.063 174.900 -0.014 0.000 1.364 22 G CA -0.452 44.659 45.100 0.018 0.000 0.938 22 G HN 0.637 nan 8.290 nan 0.000 0.490 23 Q N -1.057 118.703 119.800 -0.068 0.000 1.858 23 Q HA -0.169 3.412 4.340 -1.264 0.000 0.240 23 Q C 1.598 177.464 176.000 -0.222 0.000 1.014 23 Q CA 2.304 57.972 55.803 -0.225 0.000 0.884 23 Q CB -0.290 28.243 28.738 -0.341 0.000 0.957 23 Q HN 0.414 nan 8.270 nan 0.000 0.419 24 F N -0.223 119.761 119.950 0.056 0.000 2.797 24 F HA 0.365 4.135 4.527 -1.261 0.000 0.302 24 F C 0.414 176.255 175.800 0.069 0.000 1.130 24 F CA 0.295 58.330 58.000 0.058 0.000 1.387 24 F CB 0.301 39.337 39.000 0.060 0.000 1.107 24 F HN 0.129 nan 8.300 nan 0.000 0.577 25 A N -0.320 122.622 122.820 0.203 0.000 2.423 25 A HA 0.774 4.336 4.320 -1.264 0.000 0.304 25 A C -1.217 176.454 177.584 0.145 0.000 1.104 25 A CA -0.682 51.461 52.037 0.177 0.000 0.757 25 A CB 1.879 20.968 19.000 0.148 0.000 1.313 25 A HN -0.085 nan 8.150 nan 0.000 0.423 26 V N 2.530 122.559 119.914 0.192 0.000 2.501 26 V HA 0.409 3.771 4.120 -1.264 0.000 0.277 26 V C -1.136 175.102 176.094 0.239 0.000 1.004 26 V CA -0.370 62.038 62.300 0.179 0.000 0.862 26 V CB 1.261 33.168 31.823 0.140 0.000 1.035 26 V HN 0.766 nan 8.190 nan 0.000 0.448 27 V N 7.663 127.665 119.914 0.146 0.000 2.405 27 V HA 0.423 3.784 4.120 -1.264 0.000 0.264 27 V C 0.482 176.654 176.094 0.130 0.000 1.048 27 V CA -0.107 62.264 62.300 0.118 0.000 0.966 27 V CB 0.530 32.397 31.823 0.073 0.000 1.015 27 V HN 0.761 nan 8.190 nan 0.000 0.477 28 K N 3.968 124.471 120.400 0.171 0.000 2.281 28 K HA 0.585 4.146 4.320 -1.264 0.000 0.242 28 K C -0.329 176.342 176.600 0.118 0.000 0.971 28 K CA -1.020 55.362 56.287 0.159 0.000 0.834 28 K CB 2.579 35.218 32.500 0.232 0.000 1.181 28 K HN 0.504 nan 8.250 nan 0.000 0.435 29 K N 0.400 120.859 120.400 0.099 0.000 2.155 29 K HA 0.436 3.997 4.320 -1.264 0.000 0.237 29 K C -0.051 176.618 176.600 0.115 0.000 1.040 29 K CA -0.482 55.858 56.287 0.089 0.000 0.912 29 K CB 0.620 33.158 32.500 0.064 0.000 1.137 29 K HN 0.859 nan 8.250 nan 0.000 0.498 30 C N -1.674 117.705 119.300 0.132 0.000 3.197 30 C HA 0.487 4.189 4.460 -1.264 0.000 0.343 30 C C -1.389 173.722 174.990 0.201 0.000 1.291 30 C CA -1.313 57.816 59.018 0.185 0.000 1.191 30 C CB 1.156 29.044 27.740 0.246 0.000 1.444 30 C HN 1.027 nan 8.230 nan 0.000 0.468 31 R N 1.001 121.614 120.500 0.189 0.000 2.576 31 R HA 0.421 4.003 4.340 -1.264 0.000 0.283 31 R C -0.311 175.985 176.300 -0.007 0.000 1.493 31 R CA -0.001 56.154 56.100 0.092 0.000 1.170 31 R CB 0.929 31.244 30.300 0.025 0.000 1.189 31 R HN 0.992 nan 8.270 nan 0.000 0.542 32 E N 3.332 123.443 120.200 -0.148 0.000 3.131 32 E HA -0.173 3.419 4.350 -1.264 0.000 0.258 32 E C 0.152 176.597 176.600 -0.259 0.000 0.901 32 E CA 0.766 56.761 56.400 -0.674 0.000 0.964 32 E CB 0.800 30.167 29.700 -0.554 0.000 0.903 32 E HN 0.526 nan 8.360 nan 0.000 0.537 33 K N 2.446 122.726 120.400 -0.200 0.000 2.281 33 K HA -0.139 3.423 4.320 -1.264 0.000 0.203 33 K C 1.640 178.228 176.600 -0.020 0.000 1.046 33 K CA 1.498 57.756 56.287 -0.048 0.000 0.938 33 K CB 0.017 32.530 32.500 0.022 0.000 0.737 33 K HN 0.594 nan 8.250 nan 0.000 0.458 34 S N -0.061 115.620 115.700 -0.032 0.000 2.452 34 S HA -0.082 3.630 4.470 -1.264 0.000 0.225 34 S C 2.195 176.797 174.600 0.003 0.000 1.057 34 S CA 0.819 59.019 58.200 0.000 0.000 0.949 34 S CB -0.371 62.836 63.200 0.011 0.000 0.836 34 S HN 0.332 nan 8.310 nan 0.000 0.518 35 T N -1.161 113.397 114.554 0.007 0.000 3.043 35 T HA 0.331 3.923 4.350 -1.264 0.000 0.263 35 T C 1.753 176.456 174.700 0.005 0.000 1.094 35 T CA 0.983 63.103 62.100 0.033 0.000 1.127 35 T CB -0.849 68.080 68.868 0.101 0.000 0.905 35 T HN 1.207 nan 8.240 nan 0.000 0.490 36 G N 1.463 110.253 108.800 -0.017 0.000 2.187 36 G HA2 -0.239 2.963 3.960 -1.264 0.000 0.261 36 G HA3 -0.239 2.963 3.960 -1.264 0.000 0.261 36 G C 0.013 174.867 174.900 -0.076 0.000 1.000 36 G CA 0.665 45.743 45.100 -0.037 0.000 0.718 36 G HN 0.677 nan 8.290 nan 0.000 0.519 37 L N -1.236 119.922 121.223 -0.108 0.000 2.468 37 L HA 0.598 4.180 4.340 -1.264 0.000 0.254 37 L C 0.778 177.356 176.870 -0.486 0.000 1.171 37 L CA -0.771 53.893 54.840 -0.293 0.000 0.809 37 L CB 0.798 42.660 42.059 -0.328 0.000 1.155 37 L HN 0.131 nan 8.230 nan 0.000 0.473 38 Q N 0.162 119.622 119.800 -0.566 0.000 2.372 38 Q HA 0.382 3.963 4.340 -1.264 0.000 0.259 38 Q C -1.495 174.156 176.000 -0.581 0.000 0.993 38 Q CA -0.059 55.490 55.803 -0.422 0.000 0.854 38 Q CB 0.810 29.427 28.738 -0.202 0.000 1.231 38 Q HN 0.286 nan 8.270 nan 0.000 0.462 39 Y N 0.766 121.077 120.300 0.020 0.000 2.732 39 Y HA 0.836 4.627 4.550 -1.266 0.000 0.327 39 Y C -0.217 175.699 175.900 0.026 0.000 1.162 39 Y CA -1.352 56.761 58.100 0.022 0.000 1.238 39 Y CB 1.343 39.833 38.460 0.050 0.000 1.443 39 Y HN 0.511 nan 8.280 nan 0.000 0.584 40 A N 0.304 123.247 122.820 0.205 0.000 2.457 40 A HA 0.744 4.306 4.320 -1.264 0.000 0.283 40 A C -1.053 176.525 177.584 -0.010 0.000 1.166 40 A CA -0.610 51.478 52.037 0.087 0.000 0.740 40 A CB -0.111 18.930 19.000 0.068 0.000 1.181 40 A HN 0.783 nan 8.150 nan 0.000 0.446 41 A N 2.726 125.510 122.820 -0.060 0.000 2.404 41 A HA 0.557 4.118 4.320 -1.264 0.000 0.273 41 A C 0.275 177.634 177.584 -0.374 0.000 1.144 41 A CA -0.008 51.848 52.037 -0.302 0.000 0.806 41 A CB 0.105 18.949 19.000 -0.260 0.000 1.080 41 A HN 0.803 nan 8.150 nan 0.000 0.509 42 K N 2.291 122.362 120.400 -0.548 0.000 2.259 42 K HA 0.703 4.265 4.320 -1.264 0.000 0.252 42 K C -1.769 174.452 176.600 -0.632 0.000 0.936 42 K CA -0.483 55.589 56.287 -0.357 0.000 0.810 42 K CB 0.928 33.346 32.500 -0.136 0.000 1.143 42 K HN 0.508 nan 8.250 nan 0.000 0.427 43 F N 3.772 123.725 119.950 0.005 0.000 2.556 43 F HA 0.487 4.253 4.527 -1.268 0.000 0.314 43 F C -0.710 175.110 175.800 0.035 0.000 1.106 43 F CA -0.966 57.038 58.000 0.008 0.000 0.911 43 F CB 1.352 40.357 39.000 0.008 0.000 1.190 43 F HN 0.211 nan 8.300 nan 0.000 0.448 44 I N 1.705 122.387 120.570 0.187 0.000 2.545 44 I HA 0.446 3.857 4.170 -1.264 0.000 0.292 44 I C -0.531 175.652 176.117 0.110 0.000 1.040 44 I CA -1.103 60.282 61.300 0.141 0.000 1.068 44 I CB 1.736 39.785 38.000 0.083 0.000 1.251 44 I HN 0.281 nan 8.210 nan 0.000 0.424 45 K N 5.103 125.560 120.400 0.094 0.000 2.297 45 K HA 0.359 3.921 4.320 -1.264 0.000 0.286 45 K C -0.027 176.546 176.600 -0.045 0.000 1.053 45 K CA -0.052 56.256 56.287 0.036 0.000 0.940 45 K CB 0.533 33.065 32.500 0.053 0.000 1.019 45 K HN 0.488 nan 8.250 nan 0.000 0.475 46 K N 2.623 123.014 120.400 -0.016 0.000 2.545 46 K HA 0.208 3.770 4.320 -1.264 0.000 0.269 46 K C -0.022 176.539 176.600 -0.065 0.000 1.071 46 K CA -0.148 56.123 56.287 -0.026 0.000 0.919 46 K CB 0.261 32.768 32.500 0.011 0.000 1.169 46 K HN 0.439 nan 8.250 nan 0.000 0.493 47 R N 0.735 121.209 120.500 -0.043 0.000 2.437 47 R HA 0.229 3.811 4.340 -1.264 0.000 0.310 47 R C 0.577 176.862 176.300 -0.025 0.000 0.955 47 R CA -0.498 55.572 56.100 -0.050 0.000 0.851 47 R CB 1.211 31.484 30.300 -0.045 0.000 1.161 47 R HN 0.420 nan 8.270 nan 0.000 0.446 48 R N 0.559 121.044 120.500 -0.024 0.000 2.344 48 R HA 0.159 3.740 4.340 -1.264 0.000 0.209 48 R C 0.042 176.337 176.300 -0.010 0.000 0.886 48 R CA 0.437 56.531 56.100 -0.010 0.000 1.040 48 R CB 0.936 31.234 30.300 -0.004 0.000 1.114 48 R HN 0.466 nan 8.270 nan 0.000 0.547 49 T N 0.560 115.104 114.554 -0.016 0.000 2.918 49 T HA 0.222 3.814 4.350 -1.264 0.000 0.286 49 T C 0.806 175.495 174.700 -0.017 0.000 1.026 49 T CA -0.679 61.413 62.100 -0.014 0.000 1.031 49 T CB 2.845 71.705 68.868 -0.013 0.000 1.046 49 T HN -0.100 nan 8.240 nan 0.000 0.479 50 K N 0.732 121.123 120.400 -0.014 0.000 2.589 50 K HA -0.061 3.501 4.320 -1.264 0.000 0.195 50 K C 1.042 177.630 176.600 -0.020 0.000 1.042 50 K CA 1.091 57.368 56.287 -0.016 0.000 0.940 50 K CB -0.029 32.462 32.500 -0.014 0.000 0.776 50 K HN 0.517 nan 8.250 nan 0.000 0.487 51 S N -1.453 114.234 115.700 -0.023 0.000 3.172 51 S HA -0.013 3.699 4.470 -1.264 0.000 0.150 51 S C -0.079 174.504 174.600 -0.029 0.000 0.815 51 S CA 0.020 58.203 58.200 -0.027 0.000 1.474 51 S CB -0.638 62.546 63.200 -0.026 0.000 1.136 51 S HN 0.332 nan 8.310 nan 0.000 0.638 52 S N 1.570 117.254 115.700 -0.027 0.000 2.817 52 S HA 0.148 3.859 4.470 -1.264 0.000 0.252 52 S C 1.380 175.960 174.600 -0.034 0.000 1.397 52 S CA 1.052 59.238 58.200 -0.023 0.000 0.986 52 S CB 0.230 63.419 63.200 -0.018 0.000 0.947 52 S HN 0.681 nan 8.310 nan 0.000 0.554 53 R N 0.271 120.757 120.500 -0.024 0.000 2.541 53 R HA 0.292 3.874 4.340 -1.264 0.000 0.332 53 R C 0.071 176.333 176.300 -0.064 0.000 0.951 53 R CA -0.164 55.922 56.100 -0.024 0.000 1.136 53 R CB -0.900 29.433 30.300 0.055 0.000 1.449 53 R HN 0.374 nan 8.270 nan 0.000 0.531 54 R N 1.722 122.190 120.500 -0.055 0.000 2.893 54 R HA 0.422 4.004 4.340 -1.264 0.000 0.243 54 R C 0.013 176.178 176.300 -0.226 0.000 1.481 54 R CA 1.192 57.266 56.100 -0.043 0.000 1.250 54 R CB -0.489 29.826 30.300 0.024 0.000 1.213 54 R HN 0.596 nan 8.270 nan 0.000 0.609 55 G N -0.294 108.091 108.800 -0.692 0.000 2.255 55 G HA2 -0.062 3.139 3.960 -1.264 0.000 0.216 55 G HA3 -0.062 3.139 3.960 -1.264 0.000 0.216 55 G C -1.564 172.884 174.900 -0.753 0.000 1.307 55 G CA -0.445 44.232 45.100 -0.705 0.000 1.162 55 G HN 0.328 nan 8.290 nan 0.000 0.494 56 V N 0.367 120.073 119.914 -0.347 0.000 3.049 56 V HA 0.701 4.063 4.120 -1.264 0.000 0.309 56 V C 0.580 176.615 176.094 -0.098 0.000 1.148 56 V CA -0.073 62.104 62.300 -0.205 0.000 0.990 56 V CB 1.922 33.678 31.823 -0.111 0.000 1.039 56 V HN 1.775 nan 8.190 nan 0.000 0.430 57 S N 1.908 117.575 115.700 -0.055 0.000 2.565 57 S HA 0.330 4.041 4.470 -1.264 0.000 0.276 57 S C 0.775 175.379 174.600 0.006 0.000 1.326 57 S CA -0.285 57.902 58.200 -0.022 0.000 1.045 57 S CB 1.218 64.411 63.200 -0.012 0.000 0.918 57 S HN 0.729 nan 8.310 nan 0.000 0.505 58 R N 1.196 121.707 120.500 0.018 0.000 2.148 58 R HA -0.080 3.501 4.340 -1.264 0.000 0.227 58 R C 2.146 178.474 176.300 0.048 0.000 1.103 58 R CA 1.592 57.721 56.100 0.048 0.000 0.983 58 R CB -0.481 29.853 30.300 0.056 0.000 0.874 58 R HN 0.930 nan 8.270 nan 0.000 0.451 59 E N 0.227 120.442 120.200 0.026 0.000 2.086 59 E HA -0.244 3.348 4.350 -1.264 0.000 0.200 59 E C 0.967 177.579 176.600 0.021 0.000 1.012 59 E CA 2.196 58.605 56.400 0.015 0.000 0.812 59 E CB 0.011 29.713 29.700 0.003 0.000 0.743 59 E HN 0.383 nan 8.360 nan 0.000 0.453 60 D N -0.083 120.340 120.400 0.038 0.000 2.107 60 D HA -0.080 3.802 4.640 -1.264 0.000 0.204 60 D C 2.180 178.522 176.300 0.070 0.000 0.978 60 D CA 1.013 55.051 54.000 0.064 0.000 0.852 60 D CB -0.452 40.406 40.800 0.097 0.000 1.008 60 D HN 0.271 nan 8.370 nan 0.000 0.458 61 I N 1.671 122.278 120.570 0.062 0.000 2.285 61 I HA -0.318 3.094 4.170 -1.264 0.000 0.253 61 I C 2.327 178.481 176.117 0.061 0.000 1.104 61 I CA 1.241 62.571 61.300 0.051 0.000 1.372 61 I CB -0.317 37.704 38.000 0.035 0.000 1.057 61 I HN 0.083 nan 8.210 nan 0.000 0.431 62 E N 1.012 121.262 120.200 0.083 0.000 2.000 62 E HA -0.267 3.325 4.350 -1.264 0.000 0.199 62 E C 2.298 178.937 176.600 0.065 0.000 1.011 62 E CA 1.763 58.225 56.400 0.102 0.000 0.836 62 E CB -0.307 29.439 29.700 0.078 0.000 0.778 62 E HN 0.550 nan 8.360 nan 0.000 0.462 63 R N 1.094 121.618 120.500 0.039 0.000 2.119 63 R HA -0.209 3.372 4.340 -1.264 0.000 0.246 63 R C 1.901 178.228 176.300 0.045 0.000 1.146 63 R CA 1.647 57.763 56.100 0.026 0.000 0.962 63 R CB -0.515 29.789 30.300 0.007 0.000 0.863 63 R HN 0.131 nan 8.270 nan 0.000 0.442 64 E N 0.736 120.979 120.200 0.071 0.000 2.070 64 E HA -0.143 3.449 4.350 -1.264 0.000 0.197 64 E C 2.014 178.626 176.600 0.020 0.000 1.004 64 E CA 1.855 58.301 56.400 0.076 0.000 0.805 64 E CB 0.018 29.770 29.700 0.086 0.000 0.744 64 E HN 0.342 nan 8.360 nan 0.000 0.451 65 V N 0.517 120.438 119.914 0.013 0.000 3.306 65 V HA -0.088 3.274 4.120 -1.264 0.000 0.264 65 V C 2.313 178.406 176.094 -0.001 0.000 1.149 65 V CA 1.196 63.490 62.300 -0.010 0.000 1.143 65 V CB 0.090 31.901 31.823 -0.020 0.000 0.767 65 V HN 0.160 nan 8.190 nan 0.000 0.476 66 S N 0.488 116.190 115.700 0.003 0.000 2.348 66 S HA -0.034 3.677 4.470 -1.264 0.000 0.219 66 S C 1.904 176.470 174.600 -0.057 0.000 1.033 66 S CA 1.123 59.316 58.200 -0.012 0.000 0.974 66 S CB -0.178 63.019 63.200 -0.005 0.000 0.868 66 S HN 0.515 nan 8.310 nan 0.000 0.459 67 I N 1.957 122.475 120.570 -0.086 0.000 2.454 67 I HA -0.132 3.280 4.170 -1.264 0.000 0.254 67 I C 1.790 177.742 176.117 -0.274 0.000 1.156 67 I CA 0.933 62.126 61.300 -0.177 0.000 1.433 67 I CB -0.330 37.549 38.000 -0.201 0.000 1.082 67 I HN 0.342 nan 8.210 nan 0.000 0.432 68 L N 0.016 121.104 121.223 -0.226 0.000 2.341 68 L HA -0.050 3.531 4.340 -1.264 0.000 0.214 68 L C 2.311 179.123 176.870 -0.097 0.000 1.115 68 L CA 0.835 55.553 54.840 -0.204 0.000 0.820 68 L CB -0.514 41.473 42.059 -0.120 0.000 0.944 68 L HN 0.169 nan 8.230 nan 0.000 0.452 69 K N 0.496 120.853 120.400 -0.072 0.000 2.137 69 K HA -0.101 3.461 4.320 -1.264 0.000 0.202 69 K C 1.523 178.102 176.600 -0.035 0.000 1.052 69 K CA 0.563 56.827 56.287 -0.038 0.000 0.961 69 K CB 0.232 32.719 32.500 -0.022 0.000 0.741 69 K HN 0.139 nan 8.250 nan 0.000 0.452 70 E N 1.309 121.476 120.200 -0.054 0.000 2.311 70 E HA 0.077 3.669 4.350 -1.264 0.000 0.198 70 E C -0.635 175.935 176.600 -0.050 0.000 1.115 70 E CA 0.000 56.369 56.400 -0.052 0.000 1.140 70 E CB 0.075 29.733 29.700 -0.071 0.000 1.204 70 E HN 0.172 nan 8.360 nan 0.000 0.446 71 I N 0.678 121.240 120.570 -0.014 0.000 2.994 71 I HA 0.265 3.676 4.170 -1.264 0.000 0.306 71 I C -1.179 175.021 176.117 0.138 0.000 1.195 71 I CA -0.883 60.455 61.300 0.063 0.000 1.001 71 I CB 2.488 40.489 38.000 0.002 0.000 1.244 71 I HN 0.033 nan 8.210 nan 0.000 0.437 72 Q N 4.259 124.226 119.800 0.277 0.000 2.743 72 Q HA 0.299 3.880 4.340 -1.264 0.000 0.219 72 Q C -2.038 174.075 176.000 0.190 0.000 0.779 72 Q CA -0.481 55.440 55.803 0.197 0.000 1.089 72 Q CB 0.642 29.462 28.738 0.136 0.000 1.603 72 Q HN 0.677 nan 8.270 nan 0.000 0.511 73 H N 3.959 123.024 119.070 -0.009 0.000 3.026 73 H HA 0.428 4.227 4.556 -1.262 0.000 0.352 73 H C -2.616 172.672 175.328 -0.066 0.000 1.090 73 H CA -1.903 54.030 56.048 -0.191 0.000 1.268 73 H CB 2.163 31.783 29.762 -0.237 0.000 1.816 73 H HN 0.428 nan 8.280 nan 0.000 0.518 74 P HA -0.003 nan 4.420 nan 0.000 0.249 74 P C -0.516 176.550 177.300 -0.391 0.000 1.227 74 P CA 0.948 63.924 63.100 -0.206 0.000 0.753 74 P CB 0.070 31.724 31.700 -0.075 0.000 0.966 75 N N -1.245 117.034 118.700 -0.702 0.000 2.451 75 N HA 0.150 4.131 4.740 -1.264 0.000 0.271 75 N C -0.728 174.657 175.510 -0.208 0.000 1.410 75 N CA -0.105 52.679 53.050 -0.445 0.000 0.884 75 N CB 0.818 39.004 38.487 -0.501 0.000 1.332 75 N HN -0.073 nan 8.380 nan 0.000 0.498 76 V N -2.995 116.866 119.914 -0.088 0.000 3.258 76 V HA 0.552 3.913 4.120 -1.264 0.000 0.299 76 V C -0.657 175.508 176.094 0.118 0.000 1.376 76 V CA -1.378 60.975 62.300 0.089 0.000 1.063 76 V CB 1.708 33.690 31.823 0.265 0.000 1.103 76 V HN -0.095 nan 8.190 nan 0.000 0.451 77 I N 3.238 123.931 120.570 0.206 0.000 2.436 77 I HA 0.522 3.934 4.170 -1.264 0.000 0.289 77 I C 0.873 177.081 176.117 0.151 0.000 1.083 77 I CA 0.897 62.303 61.300 0.175 0.000 1.372 77 I CB 0.844 38.969 38.000 0.208 0.000 1.408 77 I HN 1.104 nan 8.210 nan 0.000 0.516 78 T N 6.200 120.825 114.554 0.119 0.000 2.904 78 T HA 0.385 3.976 4.350 -1.264 0.000 0.290 78 T C -0.180 174.583 174.700 0.106 0.000 1.018 78 T CA -0.845 61.317 62.100 0.104 0.000 1.075 78 T CB 1.023 69.960 68.868 0.115 0.000 0.986 78 T HN 0.492 nan 8.240 nan 0.000 0.523 79 L N 2.099 123.367 121.223 0.075 0.000 2.334 79 L HA 0.415 3.996 4.340 -1.264 0.000 0.275 79 L C 0.670 177.599 176.870 0.099 0.000 1.036 79 L CA -0.445 54.434 54.840 0.066 0.000 0.807 79 L CB 1.227 43.293 42.059 0.011 0.000 1.231 79 L HN 1.029 nan 8.230 nan 0.000 0.438 80 H N 2.267 121.323 119.070 -0.023 0.000 2.573 80 H HA 0.382 4.179 4.556 -1.264 0.000 0.236 80 H C -0.426 174.870 175.328 -0.053 0.000 0.907 80 H CA 0.225 56.241 56.048 -0.052 0.000 1.058 80 H CB 1.464 31.136 29.762 -0.150 0.000 1.417 80 H HN 0.694 nan 8.280 nan 0.000 0.425 81 E N 0.031 120.302 120.200 0.119 0.000 2.460 81 E HA 0.497 4.089 4.350 -1.264 0.000 0.277 81 E C -1.479 175.147 176.600 0.044 0.000 1.010 81 E CA -0.984 55.477 56.400 0.101 0.000 0.838 81 E CB 3.499 33.410 29.700 0.352 0.000 1.448 81 E HN -0.071 nan 8.360 nan 0.000 0.462 82 V N 1.759 121.684 119.914 0.018 0.000 2.697 82 V HA 0.299 3.661 4.120 -1.264 0.000 0.296 82 V C -1.687 174.369 176.094 -0.063 0.000 1.140 82 V CA -0.811 61.440 62.300 -0.083 0.000 0.921 82 V CB 0.725 32.362 31.823 -0.310 0.000 1.036 82 V HN 0.541 nan 8.190 nan 0.000 0.438 83 Y N 2.493 122.693 120.300 -0.167 0.000 2.567 83 Y HA 0.849 4.641 4.550 -1.264 0.000 0.333 83 Y C 0.477 176.346 175.900 -0.053 0.000 1.106 83 Y CA -1.173 56.895 58.100 -0.053 0.000 1.157 83 Y CB 1.946 40.387 38.460 -0.031 0.000 1.277 83 Y HN 0.809 nan 8.280 nan 0.000 0.490 84 E N -0.233 120.083 120.200 0.194 0.000 2.407 84 E HA 0.558 4.150 4.350 -1.264 0.000 0.279 84 E C -1.741 174.952 176.600 0.156 0.000 1.012 84 E CA -1.158 55.331 56.400 0.150 0.000 0.800 84 E CB 1.896 31.686 29.700 0.151 0.000 1.276 84 E HN 0.566 nan 8.360 nan 0.000 0.452 85 N N -0.123 118.655 118.700 0.131 0.000 3.550 85 N HA 0.291 4.272 4.740 -1.264 0.000 0.345 85 N C 0.186 175.747 175.510 0.085 0.000 1.647 85 N CA -0.940 52.174 53.050 0.107 0.000 0.737 85 N CB 0.021 38.570 38.487 0.103 0.000 2.178 85 N HN 0.274 nan 8.380 nan 0.000 0.638 86 K N -0.516 119.923 120.400 0.066 0.000 2.209 86 K HA -0.023 3.539 4.320 -1.264 0.000 0.204 86 K C 0.808 177.437 176.600 0.048 0.000 1.048 86 K CA 2.163 58.481 56.287 0.050 0.000 0.940 86 K CB -0.494 32.029 32.500 0.039 0.000 0.729 86 K HN 0.868 nan 8.250 nan 0.000 0.451 87 T N -3.171 111.416 114.554 0.054 0.000 3.028 87 T HA 0.154 3.746 4.350 -1.264 0.000 0.250 87 T C 0.504 175.243 174.700 0.065 0.000 0.979 87 T CA -0.441 61.689 62.100 0.050 0.000 1.004 87 T CB 0.586 69.478 68.868 0.041 0.000 1.120 87 T HN -0.166 nan 8.240 nan 0.000 0.482 88 D N 1.383 121.838 120.400 0.092 0.000 2.228 88 D HA 0.560 4.441 4.640 -1.264 0.000 0.247 88 D C -0.857 175.508 176.300 0.108 0.000 0.995 88 D CA -0.430 53.645 54.000 0.125 0.000 0.903 88 D CB 2.660 43.587 40.800 0.211 0.000 1.205 88 D HN 0.073 nan 8.370 nan 0.000 0.459 89 V N 2.581 122.538 119.914 0.071 0.000 2.294 89 V HA 0.252 3.613 4.120 -1.264 0.000 0.272 89 V C 0.083 176.137 176.094 -0.066 0.000 1.027 89 V CA -0.722 61.563 62.300 -0.025 0.000 0.823 89 V CB 0.501 32.287 31.823 -0.062 0.000 1.030 89 V HN 0.309 nan 8.190 nan 0.000 0.457 90 I N 6.128 126.650 120.570 -0.081 0.000 2.322 90 I HA 0.240 3.651 4.170 -1.264 0.000 0.292 90 I C 0.290 176.261 176.117 -0.244 0.000 1.060 90 I CA 0.238 61.408 61.300 -0.216 0.000 1.309 90 I CB 0.831 38.753 38.000 -0.130 0.000 1.415 90 I HN 0.446 nan 8.210 nan 0.000 0.492 91 L N 7.211 128.248 121.223 -0.310 0.000 2.475 91 L HA 0.352 3.933 4.340 -1.264 0.000 0.253 91 L C -0.132 176.609 176.870 -0.216 0.000 1.137 91 L CA -0.683 54.028 54.840 -0.215 0.000 1.058 91 L CB -0.185 41.784 42.059 -0.150 0.000 1.382 91 L HN 0.385 nan 8.230 nan 0.000 0.416 92 I N 3.132 123.561 120.570 -0.235 0.000 2.845 92 I HA -0.067 3.344 4.170 -1.264 0.000 0.290 92 I C 0.549 176.616 176.117 -0.084 0.000 1.202 92 I CA 1.046 62.191 61.300 -0.259 0.000 1.406 92 I CB -0.192 37.603 38.000 -0.340 0.000 1.383 92 I HN 0.481 nan 8.210 nan 0.000 0.549 93 L N 5.300 126.516 121.223 -0.012 0.000 2.305 93 L HA 0.483 4.065 4.340 -1.264 0.000 0.261 93 L C 0.445 177.455 176.870 0.232 0.000 1.100 93 L CA -0.802 54.093 54.840 0.092 0.000 1.073 93 L CB 1.015 43.116 42.059 0.071 0.000 1.656 93 L HN 0.466 nan 8.230 nan 0.000 0.536 94 E N 1.618 121.941 120.200 0.204 0.000 2.081 94 E HA 0.205 3.797 4.350 -1.264 0.000 0.276 94 E C -0.978 175.692 176.600 0.116 0.000 0.950 94 E CA -0.834 55.691 56.400 0.208 0.000 0.776 94 E CB 1.459 31.257 29.700 0.163 0.000 1.094 94 E HN 0.327 nan 8.360 nan 0.000 0.402 95 L N 5.052 126.323 121.223 0.079 0.000 2.615 95 L HA -0.061 3.520 4.340 -1.264 0.000 0.284 95 L C -0.479 176.408 176.870 0.028 0.000 1.237 95 L CA 0.789 55.653 54.840 0.040 0.000 0.905 95 L CB 0.861 42.920 42.059 0.000 0.000 1.149 95 L HN 0.478 nan 8.230 nan 0.000 0.499 96 V N 6.956 126.890 119.914 0.032 0.000 2.647 96 V HA 0.264 3.625 4.120 -1.264 0.000 0.305 96 V C 1.214 177.323 176.094 0.026 0.000 1.162 96 V CA 0.305 62.620 62.300 0.024 0.000 1.248 96 V CB 0.223 32.062 31.823 0.026 0.000 1.508 96 V HN 1.042 nan 8.190 nan 0.000 0.647 97 A N 1.199 124.034 122.820 0.024 0.000 1.908 97 A HA -0.069 3.492 4.320 -1.264 0.000 0.218 97 A C 2.466 180.071 177.584 0.035 0.000 1.181 97 A CA 2.125 54.179 52.037 0.029 0.000 0.627 97 A CB -0.909 18.105 19.000 0.022 0.000 0.818 97 A HN 0.923 nan 8.150 nan 0.000 0.445 98 G N -0.503 108.316 108.800 0.033 0.000 2.960 98 G HA2 0.062 3.263 3.960 -1.264 0.000 0.269 98 G HA3 0.062 3.263 3.960 -1.264 0.000 0.269 98 G C 1.364 176.306 174.900 0.070 0.000 1.073 98 G CA 1.799 46.928 45.100 0.047 0.000 0.743 98 G HN 2.214 nan 8.290 nan 0.000 0.661 99 G N -1.751 107.087 108.800 0.064 0.000 2.592 99 G HA2 0.293 3.494 3.960 -1.264 0.000 0.685 99 G HA3 0.293 3.494 3.960 -1.264 0.000 0.685 99 G C -0.633 174.324 174.900 0.095 0.000 1.278 99 G CA 0.015 45.166 45.100 0.085 0.000 0.822 99 G HN 0.628 nan 8.290 nan 0.000 0.652 100 E N -0.148 120.114 120.200 0.103 0.000 2.422 100 E HA 0.342 3.934 4.350 -1.264 0.000 0.260 100 E C 1.374 178.073 176.600 0.165 0.000 1.108 100 E CA -0.541 55.926 56.400 0.112 0.000 0.943 100 E CB 0.868 30.652 29.700 0.140 0.000 0.961 100 E HN 0.389 nan 8.360 nan 0.000 0.443 101 L N 1.609 122.912 121.223 0.133 0.000 2.240 101 L HA -0.014 3.567 4.340 -1.264 0.000 0.211 101 L C 1.427 178.459 176.870 0.269 0.000 1.106 101 L CA 1.091 56.026 54.840 0.159 0.000 0.793 101 L CB -0.303 41.787 42.059 0.052 0.000 0.927 101 L HN 0.621 nan 8.230 nan 0.000 0.446 102 F N 0.048 120.040 119.950 0.071 0.000 2.449 102 F HA -0.183 4.346 4.527 0.003 0.000 0.299 102 F C 1.293 177.147 175.800 0.090 0.000 1.092 102 F CA 1.211 59.254 58.000 0.071 0.000 1.446 102 F CB -0.175 38.848 39.000 0.038 0.000 1.084 102 F HN 0.211 nan 8.300 nan 0.000 0.567 103 D N -2.616 117.892 120.400 0.180 0.000 2.500 103 D HA 0.055 3.936 4.640 -1.264 0.000 0.217 103 D C 1.102 177.473 176.300 0.118 0.000 1.159 103 D CA 0.162 54.213 54.000 0.085 0.000 0.828 103 D CB -0.074 40.780 40.800 0.091 0.000 1.039 103 D HN 0.198 nan 8.370 nan 0.000 0.512 104 F N 0.623 120.603 119.950 0.051 0.000 2.717 104 F HA 0.167 3.925 4.527 -1.281 0.000 0.297 104 F C 1.228 177.066 175.800 0.063 0.000 1.113 104 F CA 0.111 58.151 58.000 0.066 0.000 1.319 104 F CB 0.322 39.383 39.000 0.102 0.000 1.097 104 F HN -0.122 nan 8.300 nan 0.000 0.595 105 L N -1.227 120.158 121.223 0.270 0.000 2.599 105 L HA 0.390 3.972 4.340 -1.264 0.000 0.230 105 L C 1.932 178.843 176.870 0.069 0.000 1.141 105 L CA 1.200 56.145 54.840 0.175 0.000 0.877 105 L CB -1.768 40.374 42.059 0.139 0.000 1.009 105 L HN -0.014 nan 8.230 nan 0.000 0.447 106 A N 0.415 123.251 122.820 0.027 0.000 1.898 106 A HA -0.066 3.496 4.320 -1.264 0.000 0.214 106 A C 2.213 179.782 177.584 -0.025 0.000 1.183 106 A CA 1.109 53.127 52.037 -0.031 0.000 0.622 106 A CB -0.279 18.685 19.000 -0.059 0.000 0.824 106 A HN 0.533 nan 8.150 nan 0.000 0.444 107 E N -0.271 119.909 120.200 -0.032 0.000 2.007 107 E HA -0.115 3.476 4.350 -1.264 0.000 0.194 107 E C -0.057 176.545 176.600 0.004 0.000 0.999 107 E CA 0.999 57.372 56.400 -0.045 0.000 0.811 107 E CB -0.100 29.535 29.700 -0.109 0.000 0.762 107 E HN 0.231 nan 8.360 nan 0.000 0.450 108 K N 0.184 120.616 120.400 0.054 0.000 2.624 108 K HA 0.185 3.747 4.320 -1.264 0.000 0.200 108 K C 0.111 176.756 176.600 0.075 0.000 1.036 108 K CA 0.491 56.811 56.287 0.054 0.000 1.029 108 K CB 1.042 33.574 32.500 0.053 0.000 1.317 108 K HN 0.234 nan 8.250 nan 0.000 0.555 109 E N 1.110 121.347 120.200 0.061 0.000 2.146 109 E HA -0.339 3.253 4.350 -1.264 0.000 0.241 109 E C 1.539 178.192 176.600 0.088 0.000 0.937 109 E CA 2.506 58.951 56.400 0.075 0.000 0.916 109 E CB -1.105 28.637 29.700 0.070 0.000 0.884 109 E HN 0.487 nan 8.360 nan 0.000 0.561 110 S N -0.814 114.930 115.700 0.073 0.000 2.496 110 S HA 0.354 4.065 4.470 -1.264 0.000 0.302 110 S C 0.786 175.422 174.600 0.059 0.000 1.450 110 S CA 1.161 59.400 58.200 0.066 0.000 2.307 110 S CB -0.357 62.865 63.200 0.037 0.000 0.510 110 S HN 1.095 nan 8.310 nan 0.000 0.344 111 L N -1.672 119.570 121.223 0.032 0.000 3.149 111 L HA 0.110 3.692 4.340 -1.264 0.000 0.229 111 L C -1.202 175.659 176.870 -0.015 0.000 0.983 111 L CA -0.373 54.471 54.840 0.006 0.000 1.077 111 L CB 0.785 42.847 42.059 0.005 0.000 1.481 111 L HN 0.729 nan 8.230 nan 0.000 0.408 112 T N -1.969 112.555 114.554 -0.050 0.000 2.738 112 T HA 0.210 3.802 4.350 -1.264 0.000 0.294 112 T C 0.753 175.399 174.700 -0.089 0.000 0.914 112 T CA -0.577 61.483 62.100 -0.066 0.000 1.052 112 T CB 0.747 69.564 68.868 -0.086 0.000 0.897 112 T HN 0.611 nan 8.240 nan 0.000 0.522 113 E N 1.794 121.955 120.200 -0.066 0.000 2.483 113 E HA -0.204 3.388 4.350 -1.264 0.000 0.205 113 E C 1.499 177.964 176.600 -0.226 0.000 1.075 113 E CA 0.945 57.285 56.400 -0.100 0.000 0.889 113 E CB 0.094 29.773 29.700 -0.034 0.000 0.816 113 E HN 0.791 nan 8.360 nan 0.000 0.567 114 E N 0.927 121.015 120.200 -0.188 0.000 2.042 114 E HA -0.107 3.484 4.350 -1.264 0.000 0.189 114 E C 1.773 178.240 176.600 -0.222 0.000 0.974 114 E CA 0.622 56.896 56.400 -0.210 0.000 0.806 114 E CB -0.082 29.525 29.700 -0.154 0.000 0.769 114 E HN 0.370 nan 8.360 nan 0.000 0.451 115 E N 1.335 121.406 120.200 -0.215 0.000 2.208 115 E HA -0.064 3.528 4.350 -1.264 0.000 0.193 115 E C 2.001 178.403 176.600 -0.331 0.000 0.988 115 E CA 0.610 56.833 56.400 -0.296 0.000 0.828 115 E CB -0.038 29.474 29.700 -0.315 0.000 0.763 115 E HN 0.171 nan 8.360 nan 0.000 0.478 116 A N 1.693 124.388 122.820 -0.209 0.000 1.827 116 A HA -0.262 3.300 4.320 -1.264 0.000 0.215 116 A C 2.539 180.081 177.584 -0.070 0.000 1.212 116 A CA 2.673 54.655 52.037 -0.091 0.000 0.624 116 A CB -1.612 17.384 19.000 -0.007 0.000 0.853 116 A HN 0.402 nan 8.150 nan 0.000 0.450 117 T N -1.482 112.947 114.554 -0.209 0.000 2.594 117 T HA -0.290 3.302 4.350 -1.264 0.000 0.266 117 T C 1.398 176.038 174.700 -0.100 0.000 1.070 117 T CA 1.925 63.866 62.100 -0.265 0.000 1.166 117 T CB -0.890 67.634 68.868 -0.573 0.000 0.862 117 T HN 0.457 nan 8.240 nan 0.000 0.436 118 E N 0.288 120.414 120.200 -0.124 0.000 2.448 118 E HA -0.012 3.580 4.350 -1.264 0.000 0.203 118 E C 1.596 178.277 176.600 0.135 0.000 1.046 118 E CA 0.695 57.070 56.400 -0.042 0.000 0.871 118 E CB -0.413 29.228 29.700 -0.098 0.000 0.790 118 E HN 0.760 nan 8.360 nan 0.000 0.545 119 F N -0.712 119.187 119.950 -0.085 0.000 2.390 119 F HA -0.053 3.717 4.527 -1.263 0.000 0.281 119 F C 2.184 177.958 175.800 -0.043 0.000 1.016 119 F CA -0.372 57.583 58.000 -0.074 0.000 1.286 119 F CB 0.081 39.030 39.000 -0.085 0.000 1.134 119 F HN -0.013 nan 8.300 nan 0.000 0.597 120 L N 1.579 122.918 121.223 0.194 0.000 2.051 120 L HA -0.303 3.278 4.340 -1.264 0.000 0.214 120 L C 2.082 179.009 176.870 0.095 0.000 1.076 120 L CA 2.025 56.940 54.840 0.126 0.000 0.758 120 L CB -0.946 41.205 42.059 0.153 0.000 0.890 120 L HN 0.181 nan 8.230 nan 0.000 0.433 121 K N -0.552 119.898 120.400 0.083 0.000 2.052 121 K HA -0.290 3.272 4.320 -1.264 0.000 0.215 121 K C 1.910 178.544 176.600 0.057 0.000 1.053 121 K CA 2.368 58.696 56.287 0.067 0.000 0.934 121 K CB -0.266 32.258 32.500 0.039 0.000 0.717 121 K HN 0.567 nan 8.250 nan 0.000 0.450 122 Q N 0.460 120.281 119.800 0.034 0.000 2.096 122 Q HA -0.122 3.460 4.340 -1.264 0.000 0.204 122 Q C 2.189 178.187 176.000 -0.003 0.000 0.982 122 Q CA 1.356 57.158 55.803 -0.001 0.000 0.850 122 Q CB -0.241 28.460 28.738 -0.061 0.000 0.901 122 Q HN 0.347 nan 8.270 nan 0.000 0.422 123 I N 0.390 120.954 120.570 -0.010 0.000 2.423 123 I HA -0.272 3.140 4.170 -1.264 0.000 0.254 123 I C 1.884 178.022 176.117 0.034 0.000 1.151 123 I CA 1.012 62.305 61.300 -0.012 0.000 1.421 123 I CB -0.016 37.980 38.000 -0.006 0.000 1.079 123 I HN 0.220 nan 8.210 nan 0.000 0.431 124 L N -0.311 120.954 121.223 0.070 0.000 2.209 124 L HA -0.085 3.497 4.340 -1.264 0.000 0.207 124 L C 2.026 178.984 176.870 0.146 0.000 1.094 124 L CA 0.744 55.641 54.840 0.094 0.000 0.790 124 L CB -0.421 41.705 42.059 0.112 0.000 0.932 124 L HN 0.194 nan 8.230 nan 0.000 0.447 125 N N 0.215 119.009 118.700 0.157 0.000 2.084 125 N HA -0.144 3.838 4.740 -1.264 0.000 0.190 125 N C 1.824 177.633 175.510 0.498 0.000 1.030 125 N CA 1.568 54.785 53.050 0.279 0.000 0.849 125 N CB -0.399 38.238 38.487 0.250 0.000 1.012 125 N HN 0.281 nan 8.380 nan 0.000 0.423 126 G N -0.061 108.963 108.800 0.373 0.000 2.414 126 G HA2 -0.168 3.033 3.960 -1.264 0.000 0.215 126 G HA3 -0.168 3.033 3.960 -1.264 0.000 0.215 126 G C 1.528 176.633 174.900 0.342 0.000 1.188 126 G CA 0.759 46.122 45.100 0.439 0.000 0.783 126 G HN 0.185 nan 8.290 nan 0.000 0.537 127 V N 0.235 120.255 119.914 0.176 0.000 2.546 127 V HA -0.233 3.129 4.120 -1.264 0.000 0.254 127 V C 2.238 178.399 176.094 0.113 0.000 1.076 127 V CA 1.826 64.179 62.300 0.088 0.000 1.087 127 V CB -0.692 31.084 31.823 -0.078 0.000 0.674 127 V HN 0.513 nan 8.190 nan 0.000 0.470 128 Y N -0.050 120.293 120.300 0.071 0.000 2.092 128 Y HA -0.265 3.525 4.550 -1.266 0.000 0.282 128 Y C 2.455 178.468 175.900 0.188 0.000 1.126 128 Y CA 1.722 59.878 58.100 0.093 0.000 1.111 128 Y CB -0.830 37.680 38.460 0.084 0.000 0.987 128 Y HN 0.257 nan 8.280 nan 0.000 0.489 129 Y N 0.967 121.203 120.300 -0.107 0.000 2.002 129 Y HA -0.374 3.417 4.550 -1.266 0.000 0.268 129 Y C 2.357 178.173 175.900 -0.140 0.000 1.177 129 Y CA 2.353 60.302 58.100 -0.252 0.000 1.111 129 Y CB -1.050 37.290 38.460 -0.201 0.000 0.952 129 Y HN 0.226 nan 8.280 nan 0.000 0.491 130 L N -1.435 119.848 121.223 0.101 0.000 1.956 130 L HA -0.339 3.243 4.340 -1.264 0.000 0.216 130 L C 2.386 179.243 176.870 -0.021 0.000 1.073 130 L CA 2.061 56.913 54.840 0.019 0.000 0.762 130 L CB -1.371 40.807 42.059 0.198 0.000 0.889 130 L HN 0.220 nan 8.230 nan 0.000 0.433 131 H N -0.205 118.820 119.070 -0.075 0.000 2.437 131 H HA -0.152 3.645 4.556 -1.265 0.000 0.296 131 H C 2.187 177.416 175.328 -0.164 0.000 1.121 131 H CA 1.639 57.636 56.048 -0.086 0.000 1.255 131 H CB -0.095 29.654 29.762 -0.020 0.000 1.366 131 H HN 0.200 nan 8.280 nan 0.000 0.512 132 S N -0.637 114.953 115.700 -0.183 0.000 2.614 132 S HA 0.224 3.936 4.470 -1.264 0.000 0.230 132 S C 1.158 175.584 174.600 -0.290 0.000 0.952 132 S CA -0.073 57.956 58.200 -0.286 0.000 0.949 132 S CB 0.423 63.291 63.200 -0.553 0.000 0.786 132 S HN 0.293 nan 8.310 nan 0.000 0.478 133 L N 1.033 122.085 121.223 -0.285 0.000 3.184 133 L HA 0.265 3.846 4.340 -1.264 0.000 0.283 133 L C -0.426 176.327 176.870 -0.195 0.000 1.218 133 L CA 0.068 54.723 54.840 -0.307 0.000 1.028 133 L CB 0.317 42.089 42.059 -0.478 0.000 1.400 133 L HN 0.102 nan 8.230 nan 0.000 0.591 134 Q N 1.091 120.795 119.800 -0.160 0.000 2.457 134 Q HA -0.132 3.450 4.340 -1.264 0.000 0.333 134 Q C -0.740 175.186 176.000 -0.124 0.000 1.448 134 Q CA 1.083 56.809 55.803 -0.129 0.000 0.891 134 Q CB -1.624 27.057 28.738 -0.094 0.000 1.142 134 Q HN 0.466 nan 8.270 nan 0.000 0.375 135 I N -0.385 120.098 120.570 -0.144 0.000 2.607 135 I HA 0.612 4.024 4.170 -1.264 0.000 0.290 135 I C -0.110 175.893 176.117 -0.190 0.000 1.129 135 I CA -0.820 60.412 61.300 -0.113 0.000 1.042 135 I CB 2.151 40.129 38.000 -0.037 0.000 1.242 135 I HN 0.250 nan 8.210 nan 0.000 0.421 136 A N 4.420 127.058 122.820 -0.303 0.000 2.292 136 A HA 0.358 3.919 4.320 -1.264 0.000 0.319 136 A C 0.383 177.642 177.584 -0.541 0.000 1.206 136 A CA -0.324 51.328 52.037 -0.642 0.000 0.835 136 A CB 0.365 18.612 19.000 -1.255 0.000 1.164 136 A HN 0.943 nan 8.150 nan 0.000 0.505 137 H N 2.066 120.885 119.070 -0.418 0.000 2.520 137 H HA -0.037 3.756 4.556 -1.272 0.000 0.279 137 H C 0.415 175.681 175.328 -0.103 0.000 0.990 137 H CA 1.463 57.406 56.048 -0.175 0.000 1.288 137 H CB 0.037 29.751 29.762 -0.079 0.000 1.446 137 H HN 0.813 nan 8.280 nan 0.000 0.538 138 F N 0.011 119.976 119.950 0.025 0.000 2.692 138 F HA -0.318 3.448 4.527 -1.269 0.000 0.544 138 F C 0.819 176.585 175.800 -0.056 0.000 0.513 138 F CA 1.837 59.800 58.000 -0.061 0.000 0.714 138 F CB -1.434 37.463 39.000 -0.171 0.000 1.581 138 F HN 0.278 nan 8.300 nan 0.000 0.254 139 D N 0.483 120.905 120.400 0.036 0.000 3.018 139 D HA 0.298 4.179 4.640 -1.264 0.000 0.331 139 D C -0.038 176.318 176.300 0.092 0.000 1.334 139 D CA 0.030 54.032 54.000 0.002 0.000 0.900 139 D CB -0.145 40.593 40.800 -0.103 0.000 1.059 139 D HN 0.253 nan 8.370 nan 0.000 0.498 140 L N 2.495 123.878 121.223 0.267 0.000 2.536 140 L HA 0.243 3.824 4.340 -1.264 0.000 0.242 140 L C 0.066 176.936 176.870 -0.000 0.000 1.280 140 L CA -0.402 54.558 54.840 0.199 0.000 1.221 140 L CB -0.433 41.706 42.059 0.134 0.000 1.449 140 L HN 0.081 nan 8.230 nan 0.000 0.405 141 K N 0.564 120.893 120.400 -0.119 0.000 2.118 141 K HA 0.469 4.031 4.320 -1.264 0.000 0.267 141 K C -2.183 174.134 176.600 -0.471 0.000 0.991 141 K CA -1.717 54.304 56.287 -0.444 0.000 0.916 141 K CB 0.640 32.864 32.500 -0.460 0.000 1.041 141 K HN -0.125 nan 8.250 nan 0.000 0.455 142 P HA -0.305 nan 4.420 nan 0.000 0.219 142 P C 0.449 177.552 177.300 -0.327 0.000 1.159 142 P CA 1.786 64.638 63.100 -0.413 0.000 0.944 142 P CB 0.034 31.450 31.700 -0.473 0.000 0.792 143 E N -1.222 118.712 120.200 -0.444 0.000 2.324 143 E HA -0.235 3.356 4.350 -1.264 0.000 0.205 143 E C 1.250 177.753 176.600 -0.161 0.000 1.031 143 E CA 1.704 57.926 56.400 -0.297 0.000 0.836 143 E CB -1.071 28.450 29.700 -0.299 0.000 0.742 143 E HN 0.519 nan 8.360 nan 0.000 0.491 144 N N -0.494 118.110 118.700 -0.161 0.000 2.336 144 N HA 0.129 4.111 4.740 -1.264 0.000 0.189 144 N C -0.313 175.133 175.510 -0.107 0.000 1.113 144 N CA -0.037 52.950 53.050 -0.106 0.000 0.858 144 N CB 0.434 38.876 38.487 -0.075 0.000 0.970 144 N HN 0.116 nan 8.380 nan 0.000 0.471 145 I N 1.493 121.994 120.570 -0.116 0.000 2.257 145 I HA 0.187 3.599 4.170 -1.264 0.000 0.290 145 I C -0.113 175.949 176.117 -0.091 0.000 1.137 145 I CA 0.013 61.244 61.300 -0.114 0.000 1.255 145 I CB -0.097 37.834 38.000 -0.115 0.000 1.485 145 I HN -0.022 nan 8.210 nan 0.000 0.534 146 M N 3.899 123.452 119.600 -0.078 0.000 2.686 146 M HA 0.600 4.321 4.480 -1.264 0.000 0.262 146 M C -0.645 175.606 176.300 -0.081 0.000 1.139 146 M CA -0.754 54.516 55.300 -0.051 0.000 0.928 146 M CB 1.456 34.047 32.600 -0.015 0.000 1.482 146 M HN 0.201 nan 8.290 nan 0.000 0.545 147 L N -0.523 120.673 121.223 -0.046 0.000 2.230 147 L HA 0.463 4.045 4.340 -1.264 0.000 0.255 147 L C 0.367 177.227 176.870 -0.017 0.000 1.039 147 L CA -0.268 54.537 54.840 -0.058 0.000 0.846 147 L CB 0.760 42.796 42.059 -0.040 0.000 1.419 147 L HN 0.638 nan 8.230 nan 0.000 0.435 148 L N -0.835 120.379 121.223 -0.015 0.000 2.425 148 L HA 0.302 3.884 4.340 -1.264 0.000 0.215 148 L C -0.163 176.721 176.870 0.023 0.000 1.065 148 L CA 0.560 55.401 54.840 0.001 0.000 0.842 148 L CB 0.430 42.484 42.059 -0.009 0.000 1.033 148 L HN 0.610 nan 8.230 nan 0.000 0.474 149 D N -0.943 119.483 120.400 0.043 0.000 2.596 149 D HA 0.211 4.093 4.640 -1.264 0.000 0.234 149 D C -0.090 176.298 176.300 0.146 0.000 1.181 149 D CA -0.413 53.631 54.000 0.074 0.000 0.856 149 D CB 1.992 42.831 40.800 0.065 0.000 1.498 149 D HN 0.039 nan 8.370 nan 0.000 0.446 150 R N 1.211 121.816 120.500 0.175 0.000 2.453 150 R HA 0.164 3.745 4.340 -1.264 0.000 0.233 150 R C 0.909 177.349 176.300 0.234 0.000 0.895 150 R CA -0.092 56.200 56.100 0.321 0.000 1.028 150 R CB -0.129 30.289 30.300 0.197 0.000 1.255 150 R HN 0.272 nan 8.270 nan 0.000 0.571 151 N N 1.420 120.191 118.700 0.118 0.000 2.333 151 N HA -0.011 3.970 4.740 -1.264 0.000 0.178 151 N C 0.514 176.089 175.510 0.109 0.000 1.018 151 N CA 0.170 53.258 53.050 0.064 0.000 0.882 151 N CB -0.084 38.420 38.487 0.029 0.000 0.984 151 N HN -0.073 nan 8.380 nan 0.000 0.434 152 V N 4.093 124.085 119.914 0.129 0.000 2.763 152 V HA -0.010 3.351 4.120 -1.264 0.000 0.306 152 V C -0.604 175.590 176.094 0.166 0.000 1.059 152 V CA -0.848 61.522 62.300 0.116 0.000 1.138 152 V CB 1.125 33.004 31.823 0.092 0.000 0.940 152 V HN 0.177 nan 8.190 nan 0.000 0.489 153 P HA -0.150 nan 4.420 nan 0.000 0.211 153 P C 0.333 177.712 177.300 0.132 0.000 1.179 153 P CA 1.030 64.203 63.100 0.122 0.000 0.910 153 P CB 0.283 32.021 31.700 0.063 0.000 0.785 154 K N 1.416 121.876 120.400 0.100 0.000 2.267 154 K HA 0.348 3.910 4.320 -1.264 0.000 0.282 154 K C -2.540 174.137 176.600 0.129 0.000 1.078 154 K CA -2.661 53.697 56.287 0.120 0.000 0.903 154 K CB 0.175 32.720 32.500 0.075 0.000 1.111 154 K HN 0.036 nan 8.250 nan 0.000 0.475 155 P HA 0.332 nan 4.420 nan 0.000 0.288 155 P C -1.274 175.986 177.300 -0.067 0.000 1.267 155 P CA -0.691 62.426 63.100 0.029 0.000 0.815 155 P CB 0.939 32.591 31.700 -0.080 0.000 0.989 156 R N 3.913 124.370 120.500 -0.072 0.000 2.369 156 R HA 0.378 3.960 4.340 -1.264 0.000 0.310 156 R C 0.186 176.400 176.300 -0.144 0.000 1.141 156 R CA -0.600 55.441 56.100 -0.097 0.000 1.116 156 R CB -0.658 29.612 30.300 -0.050 0.000 1.135 156 R HN 0.615 nan 8.270 nan 0.000 0.529 157 I N -0.367 120.065 120.570 -0.229 0.000 2.395 157 I HA 0.344 3.755 4.170 -1.264 0.000 0.289 157 I C -0.664 175.352 176.117 -0.169 0.000 1.023 157 I CA -0.472 60.692 61.300 -0.227 0.000 1.350 157 I CB 0.928 38.717 38.000 -0.352 0.000 1.409 157 I HN 0.280 nan 8.210 nan 0.000 0.507 158 K N 7.330 127.657 120.400 -0.123 0.000 2.316 158 K HA 0.579 4.140 4.320 -1.264 0.000 0.251 158 K C -0.904 175.650 176.600 -0.076 0.000 0.934 158 K CA -0.792 55.439 56.287 -0.092 0.000 0.802 158 K CB 2.758 35.229 32.500 -0.049 0.000 1.171 158 K HN 0.596 nan 8.250 nan 0.000 0.426 159 I N 4.021 124.548 120.570 -0.072 0.000 2.529 159 I HA 0.179 3.590 4.170 -1.264 0.000 0.284 159 I C 0.325 176.409 176.117 -0.055 0.000 1.082 159 I CA -0.426 60.803 61.300 -0.119 0.000 1.406 159 I CB 0.343 38.217 38.000 -0.210 0.000 1.405 159 I HN 0.561 nan 8.210 nan 0.000 0.548 160 I N 1.769 122.283 120.570 -0.094 0.000 3.067 160 I HA 0.676 4.087 4.170 -1.264 0.000 0.312 160 I C -0.779 175.279 176.117 -0.099 0.000 1.073 160 I CA -0.857 60.433 61.300 -0.016 0.000 1.016 160 I CB 1.860 39.872 38.000 0.020 0.000 1.227 160 I HN 0.582 nan 8.210 nan 0.000 0.456 161 D N 1.693 122.112 120.400 0.031 0.000 7.409 161 D HA -0.215 3.667 4.640 -1.264 0.000 0.261 161 D C -1.250 174.953 176.300 -0.162 0.000 2.013 161 D CA 0.861 54.877 54.000 0.027 0.000 1.856 161 D CB -0.272 40.517 40.800 -0.018 0.000 0.826 161 D HN 0.563 nan 8.370 nan 0.000 0.520 162 F N 2.325 122.295 119.950 0.034 0.000 2.881 162 F HA 0.410 4.187 4.527 -1.250 0.000 0.343 162 F C 1.906 177.688 175.800 -0.030 0.000 1.233 162 F CA -0.090 57.892 58.000 -0.030 0.000 1.262 162 F CB 0.781 39.817 39.000 0.059 0.000 0.980 162 F HN 0.441 nan 8.300 nan 0.000 0.506 163 G N 0.338 109.184 108.800 0.076 0.000 2.479 163 G HA2 -0.148 3.053 3.960 -1.264 0.000 0.220 163 G HA3 -0.148 3.053 3.960 -1.264 0.000 0.220 163 G C 1.120 176.075 174.900 0.092 0.000 1.115 163 G CA 0.806 45.960 45.100 0.091 0.000 0.757 163 G HN 0.444 nan 8.290 nan 0.000 0.560 164 L N -0.510 120.719 121.223 0.011 0.000 3.229 164 L HA 0.490 4.072 4.340 -1.264 0.000 0.286 164 L C 0.746 177.552 176.870 -0.107 0.000 1.239 164 L CA -0.533 54.275 54.840 -0.053 0.000 1.035 164 L CB 0.353 42.381 42.059 -0.051 0.000 1.408 164 L HN 0.088 nan 8.230 nan 0.000 0.593 165 A N 0.491 123.347 122.820 0.059 0.000 2.395 165 A HA 0.429 3.991 4.320 -1.264 0.000 0.286 165 A C -0.537 177.223 177.584 0.294 0.000 1.193 165 A CA 0.223 52.330 52.037 0.117 0.000 0.852 165 A CB -0.493 18.727 19.000 0.368 0.000 1.118 165 A HN 0.480 nan 8.150 nan 0.000 0.524 166 H N 2.141 121.227 119.070 0.027 0.000 2.529 166 H HA 0.263 4.062 4.556 -1.262 0.000 0.348 166 H C -0.080 175.229 175.328 -0.032 0.000 1.079 166 H CA -1.155 54.920 56.048 0.045 0.000 1.198 166 H CB 1.675 31.525 29.762 0.147 0.000 1.521 166 H HN 0.568 nan 8.280 nan 0.000 0.514 167 K N 1.974 122.427 120.400 0.088 0.000 2.187 167 K HA 0.252 3.814 4.320 -1.264 0.000 0.247 167 K C -0.263 176.349 176.600 0.020 0.000 1.019 167 K CA -0.037 56.255 56.287 0.008 0.000 0.893 167 K CB 0.667 33.160 32.500 -0.012 0.000 1.025 167 K HN 0.425 nan 8.250 nan 0.000 0.500 168 I N 0.623 121.188 120.570 -0.009 0.000 2.918 168 I HA 0.139 3.551 4.170 -1.264 0.000 0.301 168 I C -0.053 176.071 176.117 0.011 0.000 1.312 168 I CA -0.233 61.072 61.300 0.007 0.000 1.007 168 I CB 2.168 40.164 38.000 -0.006 0.000 1.281 168 I HN 0.626 nan 8.210 nan 0.000 0.440 169 D N 1.981 122.408 120.400 0.045 0.000 2.186 169 D HA 0.074 3.956 4.640 -1.264 0.000 0.316 169 D C 0.570 176.977 176.300 0.178 0.000 1.071 169 D CA 0.586 54.633 54.000 0.079 0.000 0.869 169 D CB 1.919 42.762 40.800 0.071 0.000 1.623 169 D HN 0.463 nan 8.370 nan 0.000 0.531 170 F N 0.197 120.145 119.950 -0.003 0.000 2.866 170 F HA 0.340 4.109 4.527 -1.263 0.000 0.400 170 F C 0.873 176.676 175.800 0.006 0.000 0.898 170 F CA 0.810 58.810 58.000 -0.001 0.000 1.010 170 F CB 0.468 39.467 39.000 -0.001 0.000 1.168 170 F HN -0.065 nan 8.300 nan 0.000 0.575 171 G N 0.494 109.118 108.800 -0.295 0.000 2.467 171 G HA2 0.399 3.600 3.960 -1.264 0.000 0.178 171 G HA3 0.399 3.600 3.960 -1.264 0.000 0.178 171 G C -0.618 174.190 174.900 -0.154 0.000 1.461 171 G CA 0.585 45.451 45.100 -0.389 0.000 0.675 171 G HN 0.551 nan 8.290 nan 0.000 0.659 172 N N -2.012 116.647 118.700 -0.068 0.000 3.321 172 N HA 0.309 4.290 4.740 -1.264 0.000 0.318 172 N C -1.751 173.805 175.510 0.077 0.000 1.340 172 N CA -0.649 52.407 53.050 0.011 0.000 0.824 172 N CB 0.984 39.464 38.487 -0.012 0.000 1.780 172 N HN 0.200 nan 8.380 nan 0.000 0.393 173 E N -0.823 119.465 120.200 0.146 0.000 2.456 173 E HA 0.678 4.269 4.350 -1.264 0.000 0.276 173 E C -1.514 175.252 176.600 0.277 0.000 0.981 173 E CA -0.511 56.041 56.400 0.254 0.000 0.814 173 E CB 2.702 32.686 29.700 0.475 0.000 1.382 173 E HN 0.586 nan 8.360 nan 0.000 0.459 174 F N 0.900 120.934 119.950 0.140 0.000 2.643 174 F HA 0.123 3.892 4.527 -1.263 0.000 0.310 174 F C -1.513 174.325 175.800 0.063 0.000 1.017 174 F CA -0.591 57.421 58.000 0.019 0.000 1.019 174 F CB 0.708 39.656 39.000 -0.086 0.000 1.269 174 F HN 0.523 nan 8.300 nan 0.000 0.513 175 K N 3.591 124.341 120.400 0.582 0.000 2.643 175 K HA 0.217 3.779 4.320 -1.264 0.000 0.203 175 K C -0.409 176.311 176.600 0.200 0.000 1.626 175 K CA -0.617 55.833 56.287 0.273 0.000 0.702 175 K CB -0.574 32.043 32.500 0.195 0.000 1.341 175 K HN 0.653 nan 8.250 nan 0.000 0.411 176 N N 1.217 120.036 118.700 0.198 0.000 1.170 176 N HA -0.288 3.693 4.740 -1.264 0.000 0.121 176 N C -0.431 175.132 175.510 0.087 0.000 0.786 176 N CA 2.114 55.216 53.050 0.085 0.000 0.876 176 N CB -0.793 37.695 38.487 0.002 0.000 1.094 176 N HN 0.751 nan 8.380 nan 0.000 0.586 177 I N -1.629 118.975 120.570 0.057 0.000 8.813 177 I HA -0.287 3.125 4.170 -1.264 0.000 0.126 177 I C -0.398 175.841 176.117 0.203 0.000 1.855 177 I CA 0.522 61.893 61.300 0.118 0.000 2.050 177 I CB -0.798 37.281 38.000 0.130 0.000 3.888 177 I HN 0.345 nan 8.210 nan 0.000 0.173 178 F N 4.106 124.097 119.950 0.068 0.000 2.399 178 F HA 0.594 4.369 4.527 -1.254 0.000 0.334 178 F C 1.237 177.053 175.800 0.026 0.000 1.097 178 F CA 0.205 58.232 58.000 0.046 0.000 1.076 178 F CB 1.735 40.773 39.000 0.063 0.000 1.162 178 F HN 0.680 nan 8.300 nan 0.000 0.495 179 G N 0.163 109.009 108.800 0.076 0.000 2.449 179 G HA2 0.231 3.433 3.960 -1.264 0.000 0.192 179 G HA3 0.231 3.433 3.960 -1.264 0.000 0.192 179 G C 0.509 175.200 174.900 -0.347 0.000 1.776 179 G CA 0.827 45.871 45.100 -0.093 0.000 0.699 179 G HN 0.720 nan 8.290 nan 0.000 0.745 180 T N -0.069 114.270 114.554 -0.359 0.000 11.811 180 T HA -0.187 3.405 4.350 -1.264 0.000 0.388 180 T C -0.401 174.174 174.700 -0.208 0.000 1.661 180 T CA 1.731 63.579 62.100 -0.420 0.000 2.701 180 T CB -2.339 66.014 68.868 -0.858 0.000 2.550 180 T HN 0.425 nan 8.240 nan 0.000 0.719 181 P HA 0.031 nan 4.420 nan 0.000 0.216 181 P C 1.011 178.270 177.300 -0.068 0.000 1.057 181 P CA 1.519 64.597 63.100 -0.036 0.000 0.932 181 P CB 0.022 31.782 31.700 0.100 0.000 0.567 182 E N -2.544 117.587 120.200 -0.115 0.000 2.288 182 E HA 0.137 3.728 4.350 -1.264 0.000 0.200 182 E C 1.668 178.115 176.600 -0.255 0.000 0.880 182 E CA 0.205 56.422 56.400 -0.306 0.000 0.971 182 E CB -0.786 28.542 29.700 -0.620 0.000 0.954 182 E HN 0.156 nan 8.360 nan 0.000 0.489 183 F N 1.678 121.704 119.950 0.127 0.000 2.449 183 F HA -0.085 3.704 4.527 -1.230 0.000 0.299 183 F C 1.408 177.353 175.800 0.241 0.000 1.092 183 F CA 0.190 58.324 58.000 0.224 0.000 1.446 183 F CB -0.924 38.164 39.000 0.148 0.000 1.084 183 F HN -0.090 nan 8.300 nan 0.000 0.567 184 V N -0.320 119.669 119.914 0.125 0.000 3.376 184 V HA 0.616 3.978 4.120 -1.264 0.000 0.303 184 V C 0.547 176.241 176.094 -0.666 0.000 1.100 184 V CA -1.285 60.942 62.300 -0.122 0.000 1.126 184 V CB 0.542 32.254 31.823 -0.186 0.000 1.085 184 V HN 0.139 nan 8.190 nan 0.000 0.480 185 A N 3.176 125.453 122.820 -0.904 0.000 2.249 185 A HA 0.684 4.246 4.320 -1.264 0.000 0.281 185 A C -1.459 175.418 177.584 -1.178 0.000 1.127 185 A CA -1.074 49.955 52.037 -1.680 0.000 0.833 185 A CB -0.059 18.421 19.000 -0.866 0.000 1.140 185 A HN 0.780 nan 8.150 nan 0.000 0.502 186 P HA -0.116 nan 4.420 nan 0.000 0.219 186 P C 1.137 178.170 177.300 -0.445 0.000 1.150 186 P CA 1.433 64.134 63.100 -0.666 0.000 0.814 186 P CB 0.068 31.449 31.700 -0.531 0.000 0.787 187 E N 0.880 120.823 120.200 -0.429 0.000 2.002 187 E HA -0.198 3.393 4.350 -1.264 0.000 0.205 187 E C 1.927 178.312 176.600 -0.357 0.000 1.020 187 E CA 1.402 57.604 56.400 -0.330 0.000 0.856 187 E CB -1.566 27.952 29.700 -0.304 0.000 0.788 187 E HN 0.181 nan 8.360 nan 0.000 0.477 188 I N 1.610 121.927 120.570 -0.422 0.000 2.597 188 I HA -0.160 3.252 4.170 -1.264 0.000 0.262 188 I C 1.063 177.003 176.117 -0.295 0.000 1.194 188 I CA 0.468 61.517 61.300 -0.417 0.000 1.437 188 I CB -0.403 37.338 38.000 -0.433 0.000 1.096 188 I HN -0.047 nan 8.210 nan 0.000 0.451 189 V N 3.517 123.248 119.914 -0.305 0.000 2.359 189 V HA 0.021 3.382 4.120 -1.264 0.000 0.248 189 V C -0.099 175.916 176.094 -0.131 0.000 1.091 189 V CA 0.465 62.630 62.300 -0.226 0.000 1.103 189 V CB -1.532 30.117 31.823 -0.290 0.000 1.176 189 V HN 0.666 nan 8.190 nan 0.000 0.488 190 N N 4.517 123.184 118.700 -0.056 0.000 2.438 190 N HA -0.190 3.792 4.740 -1.264 0.000 0.279 190 N C -0.306 175.283 175.510 0.130 0.000 1.343 190 N CA 0.250 53.322 53.050 0.036 0.000 0.632 190 N CB -0.909 37.587 38.487 0.015 0.000 0.902 190 N HN 0.884 nan 8.380 nan 0.000 0.518 191 Y N 0.027 120.345 120.300 0.031 0.000 2.959 191 Y HA -0.248 3.543 4.550 -1.264 0.000 0.103 191 Y C -0.091 175.862 175.900 0.089 0.000 2.060 191 Y CA 0.242 58.439 58.100 0.162 0.000 1.016 191 Y CB -0.619 37.913 38.460 0.120 0.000 1.656 191 Y HN 0.534 nan 8.280 nan 0.000 0.329 192 E N 4.542 124.506 120.200 -0.393 0.000 3.007 192 E HA -0.177 3.415 4.350 -1.264 0.000 0.222 192 E C -1.894 173.965 176.600 -1.236 0.000 1.076 192 E CA -0.023 55.683 56.400 -1.156 0.000 0.891 192 E CB -0.068 28.555 29.700 -1.795 0.000 1.012 192 E HN 0.331 nan 8.360 nan 0.000 0.477 193 P HA 0.052 nan 4.420 nan 0.000 0.306 193 P C -0.159 176.849 177.300 -0.485 0.000 1.301 193 P CA -0.259 62.558 63.100 -0.472 0.000 0.744 193 P CB 0.451 31.983 31.700 -0.280 0.000 1.400 194 L N -3.764 117.301 121.223 -0.263 0.000 2.304 194 L HA 0.973 4.554 4.340 -1.264 0.000 0.268 194 L C -0.261 176.601 176.870 -0.012 0.000 1.010 194 L CA -0.885 53.879 54.840 -0.127 0.000 0.813 194 L CB 1.218 43.243 42.059 -0.057 0.000 1.315 194 L HN 0.599 nan 8.230 nan 0.000 0.445 195 G N 0.504 109.389 108.800 0.141 0.000 2.326 195 G HA2 0.062 3.264 3.960 -1.264 0.000 0.299 195 G HA3 0.062 3.264 3.960 -1.264 0.000 0.299 195 G C -0.515 174.443 174.900 0.098 0.000 1.643 195 G CA -0.617 44.546 45.100 0.105 0.000 0.916 195 G HN 0.679 nan 8.290 nan 0.000 0.700 196 L N 0.349 121.543 121.223 -0.049 0.000 2.554 196 L HA 0.107 3.689 4.340 -1.264 0.000 0.226 196 L C 1.838 178.725 176.870 0.029 0.000 1.137 196 L CA 0.754 55.460 54.840 -0.223 0.000 0.863 196 L CB 0.102 41.913 42.059 -0.414 0.000 0.985 196 L HN 0.672 nan 8.230 nan 0.000 0.451 197 E N -0.465 119.785 120.200 0.084 0.000 2.445 197 E HA 0.059 3.650 4.350 -1.264 0.000 0.189 197 E C 1.507 178.201 176.600 0.157 0.000 1.069 197 E CA 0.392 56.870 56.400 0.130 0.000 0.871 197 E CB 0.293 30.041 29.700 0.079 0.000 0.991 197 E HN 0.328 nan 8.360 nan 0.000 0.481 198 A N 0.502 123.438 122.820 0.194 0.000 1.924 198 A HA -0.032 3.530 4.320 -1.264 0.000 0.211 198 A C 1.553 179.307 177.584 0.283 0.000 1.198 198 A CA 0.597 52.773 52.037 0.232 0.000 0.657 198 A CB 0.133 19.409 19.000 0.460 0.000 0.852 198 A HN 0.054 nan 8.150 nan 0.000 0.454 199 D N -0.196 120.366 120.400 0.270 0.000 2.097 199 D HA -0.119 3.763 4.640 -1.264 0.000 0.197 199 D C 1.825 178.278 176.300 0.255 0.000 0.984 199 D CA 1.115 55.278 54.000 0.271 0.000 0.826 199 D CB -0.265 40.709 40.800 0.290 0.000 0.973 199 D HN 0.149 nan 8.370 nan 0.000 0.460 200 M N 0.115 119.857 119.600 0.237 0.000 2.192 200 M HA -0.197 3.524 4.480 -1.264 0.000 0.256 200 M C 1.913 178.325 176.300 0.186 0.000 1.076 200 M CA 0.944 56.338 55.300 0.156 0.000 1.075 200 M CB -1.215 31.457 32.600 0.120 0.000 1.368 200 M HN 0.346 nan 8.290 nan 0.000 0.406 201 W N 0.515 121.847 121.300 0.053 0.000 2.329 201 W HA -0.231 3.665 4.660 -1.273 0.000 0.324 201 W C 2.261 178.838 176.519 0.097 0.000 1.222 201 W CA 2.084 59.455 57.345 0.043 0.000 1.270 201 W CB -0.835 28.635 29.460 0.016 0.000 1.167 201 W HN 0.196 nan 8.180 nan 0.000 0.467 202 S N 1.121 117.087 115.700 0.444 0.000 2.381 202 S HA -0.265 3.446 4.470 -1.264 0.000 0.230 202 S C 1.739 176.443 174.600 0.174 0.000 1.052 202 S CA 2.076 60.468 58.200 0.321 0.000 1.068 202 S CB -0.745 62.610 63.200 0.258 0.000 0.918 202 S HN 0.285 nan 8.310 nan 0.000 0.448 203 I N 0.794 121.446 120.570 0.138 0.000 3.083 203 I HA -0.097 3.315 4.170 -1.264 0.000 0.273 203 I C 2.045 178.228 176.117 0.109 0.000 1.297 203 I CA 0.603 61.970 61.300 0.110 0.000 1.452 203 I CB -0.352 37.704 38.000 0.093 0.000 1.078 203 I HN 0.349 nan 8.210 nan 0.000 0.484 204 G N -0.267 108.550 108.800 0.028 0.000 2.559 204 G HA2 -0.033 3.168 3.960 -1.264 0.000 0.209 204 G HA3 -0.033 3.168 3.960 -1.264 0.000 0.209 204 G C 1.530 176.393 174.900 -0.062 0.000 1.151 204 G CA 0.132 45.197 45.100 -0.058 0.000 0.824 204 G HN 0.160 nan 8.290 nan 0.000 0.543 205 V N 1.496 121.364 119.914 -0.077 0.000 2.283 205 V HA -0.081 3.280 4.120 -1.264 0.000 0.243 205 V C 2.727 178.935 176.094 0.190 0.000 1.039 205 V CA 1.281 63.597 62.300 0.027 0.000 1.016 205 V CB -0.508 31.409 31.823 0.157 0.000 0.650 205 V HN 0.338 nan 8.190 nan 0.000 0.449 206 I N 0.234 120.925 120.570 0.203 0.000 2.229 206 I HA -0.371 3.041 4.170 -1.264 0.000 0.250 206 I C 2.507 178.738 176.117 0.190 0.000 1.096 206 I CA 2.113 63.520 61.300 0.177 0.000 1.358 206 I CB -0.619 37.443 38.000 0.103 0.000 1.047 206 I HN 0.377 nan 8.210 nan 0.000 0.422 207 T N -0.417 114.238 114.554 0.169 0.000 2.614 207 T HA -0.268 3.324 4.350 -1.264 0.000 0.263 207 T C 1.744 176.576 174.700 0.220 0.000 1.055 207 T CA 1.635 63.832 62.100 0.161 0.000 1.162 207 T CB -0.571 68.343 68.868 0.076 0.000 0.863 207 T HN 0.321 nan 8.240 nan 0.000 0.414 208 Y N 1.550 121.882 120.300 0.054 0.000 2.172 208 Y HA -0.244 3.544 4.550 -1.269 0.000 0.280 208 Y C 2.038 178.072 175.900 0.224 0.000 1.209 208 Y CA 1.077 59.224 58.100 0.078 0.000 1.171 208 Y CB -0.556 37.854 38.460 -0.084 0.000 0.965 208 Y HN 0.250 nan 8.280 nan 0.000 0.520 209 I N -1.107 119.723 120.570 0.434 0.000 2.163 209 I HA -0.334 3.078 4.170 -1.264 0.000 0.240 209 I C 2.457 178.734 176.117 0.267 0.000 1.081 209 I CA 1.146 62.656 61.300 0.350 0.000 1.353 209 I CB -0.562 37.637 38.000 0.331 0.000 1.054 209 I HN 0.239 nan 8.210 nan 0.000 0.407 210 L N 0.548 121.917 121.223 0.243 0.000 1.951 210 L HA -0.295 3.286 4.340 -1.264 0.000 0.222 210 L C 2.459 179.444 176.870 0.190 0.000 1.078 210 L CA 1.823 56.787 54.840 0.207 0.000 0.778 210 L CB -0.549 41.633 42.059 0.204 0.000 0.893 210 L HN 0.284 nan 8.230 nan 0.000 0.436 211 L N -0.978 120.380 121.223 0.225 0.000 2.549 211 L HA -0.138 3.444 4.340 -1.264 0.000 0.230 211 L C 2.294 179.218 176.870 0.090 0.000 1.162 211 L CA 1.165 56.133 54.840 0.213 0.000 0.834 211 L CB -0.512 41.755 42.059 0.347 0.000 0.947 211 L HN 0.467 nan 8.230 nan 0.000 0.452 212 S N -1.469 114.283 115.700 0.087 0.000 2.930 212 S HA 0.217 3.928 4.470 -1.264 0.000 0.253 212 S C 1.369 175.952 174.600 -0.028 0.000 1.083 212 S CA 0.611 58.731 58.200 -0.133 0.000 0.836 212 S CB 0.889 63.875 63.200 -0.356 0.000 0.814 212 S HN 0.362 nan 8.310 nan 0.000 0.467 213 G N 1.442 110.291 108.800 0.083 0.000 2.149 213 G HA2 0.183 3.384 3.960 -1.264 0.000 0.235 213 G HA3 0.183 3.384 3.960 -1.264 0.000 0.235 213 G C 0.252 175.200 174.900 0.081 0.000 1.018 213 G CA 0.262 45.427 45.100 0.109 0.000 0.728 213 G HN 1.352 nan 8.290 nan 0.000 0.508 214 A N -1.338 121.529 122.820 0.079 0.000 3.886 214 A HA 1.001 4.562 4.320 -1.264 0.000 0.217 214 A C 0.218 177.894 177.584 0.154 0.000 0.876 214 A CA 0.559 52.632 52.037 0.059 0.000 0.726 214 A CB 1.237 20.144 19.000 -0.155 0.000 1.479 214 A HN 1.839 nan 8.150 nan 0.000 0.792 215 S N -0.673 115.056 115.700 0.050 0.000 2.536 215 S HA 0.616 4.328 4.470 -1.264 0.000 0.271 215 S C -2.392 171.954 174.600 -0.423 0.000 1.134 215 S CA -0.725 57.397 58.200 -0.130 0.000 0.897 215 S CB 1.964 65.088 63.200 -0.128 0.000 1.094 215 S HN 0.450 nan 8.310 nan 0.000 0.473 216 P HA 0.180 nan 4.420 nan 0.000 0.227 216 P C 0.546 177.231 177.300 -1.026 0.000 1.161 216 P CA 0.660 62.920 63.100 -1.400 0.000 0.788 216 P CB 0.029 30.453 31.700 -2.127 0.000 0.822 217 F N -1.082 118.700 119.950 -0.280 0.000 2.712 217 F HA 0.229 3.993 4.527 -1.271 0.000 0.297 217 F C 1.290 177.015 175.800 -0.126 0.000 1.114 217 F CA -0.765 57.145 58.000 -0.149 0.000 1.305 217 F CB -0.806 38.136 39.000 -0.096 0.000 1.086 217 F HN -0.218 nan 8.300 nan 0.000 0.599 218 L N 0.781 121.984 121.223 -0.033 0.000 2.516 218 L HA 0.383 3.965 4.340 -1.264 0.000 0.288 218 L C 0.590 177.461 176.870 0.001 0.000 1.246 218 L CA 0.426 55.249 54.840 -0.028 0.000 0.844 218 L CB -0.045 41.987 42.059 -0.046 0.000 1.106 218 L HN 0.258 nan 8.230 nan 0.000 0.509 219 G N 2.418 111.225 108.800 0.011 0.000 3.253 219 G HA2 0.297 3.499 3.960 -1.264 0.000 0.175 219 G HA3 0.297 3.499 3.960 -1.264 0.000 0.175 219 G C -0.199 174.713 174.900 0.020 0.000 1.098 219 G CA 0.335 45.446 45.100 0.020 0.000 0.790 219 G HN 0.556 nan 8.290 nan 0.000 0.648 220 D N 0.041 120.453 120.400 0.020 0.000 2.805 220 D HA 0.127 4.009 4.640 -1.264 0.000 0.271 220 D C 1.418 177.728 176.300 0.017 0.000 1.166 220 D CA 1.459 55.472 54.000 0.021 0.000 1.004 220 D CB -0.360 40.453 40.800 0.021 0.000 1.136 220 D HN 0.470 nan 8.370 nan 0.000 0.444 221 T N -0.782 113.780 114.554 0.014 0.000 2.909 221 T HA 0.260 3.852 4.350 -1.264 0.000 0.286 221 T C 0.809 175.512 174.700 0.005 0.000 1.002 221 T CA -0.645 61.462 62.100 0.011 0.000 1.074 221 T CB 1.887 70.761 68.868 0.011 0.000 0.984 221 T HN -0.145 nan 8.240 nan 0.000 0.495 222 K N 0.820 121.220 120.400 0.000 0.000 2.589 222 K HA -0.106 3.456 4.320 -1.264 0.000 0.195 222 K C 1.933 178.529 176.600 -0.007 0.000 1.042 222 K CA 0.775 57.056 56.287 -0.010 0.000 0.940 222 K CB 0.040 32.531 32.500 -0.015 0.000 0.776 222 K HN 0.554 nan 8.250 nan 0.000 0.487 223 Q N -0.048 119.753 119.800 0.001 0.000 2.339 223 Q HA -0.048 3.533 4.340 -1.264 0.000 0.205 223 Q C 1.563 177.565 176.000 0.003 0.000 0.925 223 Q CA 0.752 56.557 55.803 0.003 0.000 0.898 223 Q CB 0.552 29.295 28.738 0.007 0.000 1.013 223 Q HN 0.420 nan 8.270 nan 0.000 0.504 224 E N -0.129 120.076 120.200 0.008 0.000 2.060 224 E HA -0.080 3.512 4.350 -1.264 0.000 0.189 224 E C 1.493 178.103 176.600 0.017 0.000 0.974 224 E CA 1.091 57.500 56.400 0.015 0.000 0.808 224 E CB 0.364 30.076 29.700 0.020 0.000 0.768 224 E HN 0.172 nan 8.360 nan 0.000 0.453 225 T N 2.502 117.061 114.554 0.009 0.000 2.505 225 T HA -0.278 3.314 4.350 -1.264 0.000 0.259 225 T C 1.896 176.593 174.700 -0.006 0.000 1.158 225 T CA 1.992 64.097 62.100 0.007 0.000 1.190 225 T CB -0.741 68.115 68.868 -0.021 0.000 0.864 225 T HN 0.129 nan 8.240 nan 0.000 0.413 226 L N 1.309 122.510 121.223 -0.036 0.000 1.952 226 L HA -0.282 3.300 4.340 -1.264 0.000 0.231 226 L C 3.086 179.922 176.870 -0.056 0.000 1.088 226 L CA 1.788 56.588 54.840 -0.067 0.000 0.802 226 L CB -1.450 40.576 42.059 -0.054 0.000 0.903 226 L HN 0.394 nan 8.230 nan 0.000 0.439 227 A N 0.428 123.232 122.820 -0.027 0.000 1.920 227 A HA -0.410 3.152 4.320 -1.264 0.000 0.229 227 A C 1.974 179.558 177.584 0.000 0.000 1.516 227 A CA 3.102 55.133 52.037 -0.011 0.000 0.714 227 A CB -1.607 17.398 19.000 0.007 0.000 0.845 227 A HN 0.709 nan 8.150 nan 0.000 0.493 228 N N -0.613 118.110 118.700 0.039 0.000 2.018 228 N HA -0.151 3.830 4.740 -1.264 0.000 0.196 228 N C 1.704 177.249 175.510 0.060 0.000 1.043 228 N CA 1.791 54.917 53.050 0.127 0.000 0.856 228 N CB -0.466 38.154 38.487 0.222 0.000 1.042 228 N HN 0.371 nan 8.380 nan 0.000 0.423 229 V N 0.925 120.758 119.914 -0.135 0.000 2.215 229 V HA -0.314 3.047 4.120 -1.264 0.000 0.249 229 V C 2.493 178.364 176.094 -0.371 0.000 1.054 229 V CA 2.155 64.147 62.300 -0.514 0.000 1.012 229 V CB -1.152 30.406 31.823 -0.442 0.000 0.639 229 V HN 0.378 nan 8.190 nan 0.000 0.448 230 S N 0.530 116.074 115.700 -0.259 0.000 2.427 230 S HA -0.304 3.407 4.470 -1.264 0.000 0.231 230 S C 1.984 176.515 174.600 -0.115 0.000 1.045 230 S CA 2.288 60.366 58.200 -0.204 0.000 1.154 230 S CB -0.784 62.333 63.200 -0.137 0.000 1.093 230 S HN 0.767 nan 8.310 nan 0.000 0.422 231 A N 0.356 123.148 122.820 -0.047 0.000 2.272 231 A HA 0.207 3.768 4.320 -1.264 0.000 0.213 231 A C 1.023 178.643 177.584 0.060 0.000 1.183 231 A CA 0.975 53.017 52.037 0.009 0.000 0.719 231 A CB -1.036 17.983 19.000 0.030 0.000 0.771 231 A HN 1.206 nan 8.150 nan 0.000 0.484 232 V N -0.383 119.558 119.914 0.046 0.000 5.953 232 V HA -0.236 3.125 4.120 -1.264 0.000 0.213 232 V C 0.451 176.764 176.094 0.366 0.000 0.673 232 V CA 1.294 63.702 62.300 0.180 0.000 0.618 232 V CB -2.211 29.705 31.823 0.156 0.000 0.533 232 V HN 0.863 nan 8.190 nan 0.000 0.447 233 N N 2.621 121.581 118.700 0.434 0.000 2.671 233 N HA 0.313 4.295 4.740 -1.264 0.000 0.303 233 N C 0.020 175.725 175.510 0.326 0.000 1.351 233 N CA -0.665 52.586 53.050 0.334 0.000 0.991 233 N CB 0.290 38.889 38.487 0.186 0.000 1.307 233 N HN 0.774 nan 8.380 nan 0.000 0.512 234 Y N -0.504 119.856 120.300 0.101 0.000 2.330 234 Y HA 0.607 4.397 4.550 -1.267 0.000 0.341 234 Y C 0.222 175.975 175.900 -0.245 0.000 1.278 234 Y CA -1.208 56.645 58.100 -0.412 0.000 1.453 234 Y CB 0.236 38.197 38.460 -0.831 0.000 1.342 234 Y HN 0.140 nan 8.280 nan 0.000 0.590 235 E N 0.386 120.214 120.200 -0.621 0.000 2.413 235 E HA 0.487 4.079 4.350 -1.264 0.000 0.277 235 E C -2.353 174.063 176.600 -0.307 0.000 0.958 235 E CA -0.700 55.397 56.400 -0.506 0.000 0.779 235 E CB 1.081 30.677 29.700 -0.173 0.000 1.278 235 E HN 0.436 nan 8.360 nan 0.000 0.456 236 F N 1.943 121.785 119.950 -0.180 0.000 2.410 236 F HA 0.347 4.114 4.527 -1.266 0.000 0.349 236 F C 0.223 176.128 175.800 0.176 0.000 1.117 236 F CA -0.576 57.407 58.000 -0.028 0.000 1.104 236 F CB 1.383 40.320 39.000 -0.105 0.000 1.122 236 F HN 0.268 nan 8.300 nan 0.000 0.483 237 E N 3.606 124.212 120.200 0.676 0.000 2.089 237 E HA -0.003 3.589 4.350 -1.264 0.000 0.284 237 E C 0.890 177.666 176.600 0.294 0.000 1.023 237 E CA 0.030 56.688 56.400 0.430 0.000 0.819 237 E CB 0.924 30.897 29.700 0.455 0.000 1.076 237 E HN 0.628 nan 8.360 nan 0.000 0.396 238 D N 3.416 123.917 120.400 0.169 0.000 2.172 238 D HA -0.233 3.648 4.640 -1.264 0.000 0.196 238 D C 1.036 177.330 176.300 -0.009 0.000 0.999 238 D CA 1.275 55.314 54.000 0.065 0.000 0.856 238 D CB 0.478 41.300 40.800 0.036 0.000 0.934 238 D HN 0.523 nan 8.370 nan 0.000 0.453 239 E N -1.581 118.609 120.200 -0.018 0.000 2.160 239 E HA -0.198 3.394 4.350 -1.264 0.000 0.195 239 E C 1.180 177.558 176.600 -0.371 0.000 0.991 239 E CA 1.046 57.317 56.400 -0.214 0.000 0.810 239 E CB 0.080 29.607 29.700 -0.289 0.000 0.742 239 E HN 0.530 nan 8.360 nan 0.000 0.466 240 Y N -2.737 117.386 120.300 -0.295 0.000 2.452 240 Y HA 0.211 4.005 4.550 -1.260 0.000 0.262 240 Y C 0.246 175.635 175.900 -0.852 0.000 1.089 240 Y CA -0.316 57.424 58.100 -0.600 0.000 1.262 240 Y CB 0.631 38.570 38.460 -0.867 0.000 1.236 240 Y HN -0.127 nan 8.280 nan 0.000 0.512 241 F N 0.716 120.692 119.950 0.042 0.000 2.449 241 F HA 0.380 4.145 4.527 -1.270 0.000 0.329 241 F C 0.555 176.243 175.800 -0.185 0.000 1.245 241 F CA -0.476 57.432 58.000 -0.154 0.000 1.193 241 F CB 0.842 39.658 39.000 -0.306 0.000 1.425 241 F HN -0.049 nan 8.300 nan 0.000 0.544 242 S N -1.930 113.748 115.700 -0.036 0.000 2.817 242 S HA 0.208 3.920 4.470 -1.264 0.000 0.262 242 S C 0.352 174.922 174.600 -0.050 0.000 1.051 242 S CA -0.327 57.847 58.200 -0.045 0.000 1.185 242 S CB -0.192 62.989 63.200 -0.032 0.000 1.152 242 S HN 0.525 nan 8.310 nan 0.000 0.653 243 N N 0.612 119.282 118.700 -0.049 0.000 2.217 243 N HA 0.182 4.163 4.740 -1.264 0.000 0.239 243 N C -1.077 174.421 175.510 -0.020 0.000 1.330 243 N CA -0.015 53.013 53.050 -0.037 0.000 0.838 243 N CB 1.352 39.815 38.487 -0.040 0.000 1.287 243 N HN 0.095 nan 8.380 nan 0.000 0.498 244 T N 0.939 115.484 114.554 -0.015 0.000 2.907 244 T HA 0.185 3.777 4.350 -1.264 0.000 0.284 244 T C 0.363 175.077 174.700 0.024 0.000 1.004 244 T CA -0.508 61.608 62.100 0.028 0.000 1.063 244 T CB 1.162 70.080 68.868 0.084 0.000 0.992 244 T HN 0.183 nan 8.240 nan 0.000 0.483 245 S N 1.845 117.600 115.700 0.092 0.000 2.702 245 S HA 0.020 3.731 4.470 -1.264 0.000 0.314 245 S C 1.635 176.291 174.600 0.093 0.000 1.244 245 S CA -0.228 58.047 58.200 0.125 0.000 1.058 245 S CB 0.141 63.489 63.200 0.246 0.000 0.783 245 S HN 0.851 nan 8.310 nan 0.000 0.503 246 A N 3.772 126.634 122.820 0.069 0.000 2.076 246 A HA -0.038 3.524 4.320 -1.264 0.000 0.220 246 A C 1.958 179.595 177.584 0.088 0.000 1.160 246 A CA 1.374 53.439 52.037 0.046 0.000 0.653 246 A CB -0.689 18.343 19.000 0.052 0.000 0.801 246 A HN 0.881 nan 8.150 nan 0.000 0.455 247 L N -1.411 119.918 121.223 0.177 0.000 2.068 247 L HA -0.069 3.512 4.340 -1.264 0.000 0.204 247 L C 3.105 179.938 176.870 -0.061 0.000 1.076 247 L CA 0.923 55.913 54.840 0.250 0.000 0.753 247 L CB -0.997 41.375 42.059 0.523 0.000 0.910 247 L HN 0.393 nan 8.230 nan 0.000 0.439 248 A N 1.100 123.809 122.820 -0.185 0.000 1.849 248 A HA -0.261 3.301 4.320 -1.264 0.000 0.217 248 A C 2.265 179.641 177.584 -0.348 0.000 1.202 248 A CA 2.090 53.623 52.037 -0.840 0.000 0.629 248 A CB -0.635 18.328 19.000 -0.061 0.000 0.834 248 A HN 0.341 nan 8.150 nan 0.000 0.447 249 K N -0.662 119.652 120.400 -0.143 0.000 2.242 249 K HA -0.225 3.337 4.320 -1.264 0.000 0.206 249 K C 1.639 178.312 176.600 0.122 0.000 1.045 249 K CA 1.510 57.765 56.287 -0.053 0.000 0.930 249 K CB -0.220 32.105 32.500 -0.291 0.000 0.726 249 K HN 0.642 nan 8.250 nan 0.000 0.462 250 D N 0.127 120.537 120.400 0.016 0.000 2.214 250 D HA -0.071 3.811 4.640 -1.264 0.000 0.217 250 D C 1.723 177.996 176.300 -0.046 0.000 0.973 250 D CA 0.327 54.356 54.000 0.048 0.000 0.880 250 D CB -0.045 40.825 40.800 0.116 0.000 1.031 250 D HN 0.032 nan 8.370 nan 0.000 0.468 251 F N 2.145 121.825 119.950 -0.450 0.000 2.101 251 F HA -0.305 3.462 4.527 -1.267 0.000 0.298 251 F C 2.166 177.723 175.800 -0.404 0.000 1.076 251 F CA 1.688 59.300 58.000 -0.647 0.000 1.248 251 F CB -0.323 38.031 39.000 -1.076 0.000 0.999 251 F HN 0.004 nan 8.300 nan 0.000 0.488 252 I N -0.429 120.112 120.570 -0.048 0.000 2.202 252 I HA -0.273 3.138 4.170 -1.264 0.000 0.242 252 I C 2.547 178.566 176.117 -0.163 0.000 1.091 252 I CA 1.289 62.539 61.300 -0.085 0.000 1.368 252 I CB -0.706 37.270 38.000 -0.039 0.000 1.058 252 I HN 0.006 nan 8.210 nan 0.000 0.410 253 R N 0.985 121.440 120.500 -0.074 0.000 2.154 253 R HA -0.153 3.429 4.340 -1.264 0.000 0.248 253 R C 1.932 178.156 176.300 -0.126 0.000 1.155 253 R CA 1.290 57.351 56.100 -0.066 0.000 0.979 253 R CB -0.293 30.030 30.300 0.037 0.000 0.869 253 R HN 0.400 nan 8.270 nan 0.000 0.452 254 R N 0.198 120.596 120.500 -0.171 0.000 2.325 254 R HA 0.082 3.664 4.340 -1.264 0.000 0.214 254 R C 1.184 177.349 176.300 -0.225 0.000 0.961 254 R CA 0.323 56.312 56.100 -0.185 0.000 1.086 254 R CB 0.270 30.438 30.300 -0.220 0.000 1.037 254 R HN 0.260 nan 8.270 nan 0.000 0.493 255 L N -1.117 119.959 121.223 -0.245 0.000 2.692 255 L HA 0.183 3.764 4.340 -1.264 0.000 0.175 255 L C 0.402 177.116 176.870 -0.260 0.000 1.112 255 L CA -0.284 54.421 54.840 -0.226 0.000 0.908 255 L CB 0.024 41.924 42.059 -0.265 0.000 1.672 255 L HN 0.022 nan 8.230 nan 0.000 0.500 256 L N 3.792 124.730 121.223 -0.475 0.000 2.699 256 L HA 0.098 3.680 4.340 -1.264 0.000 0.283 256 L C -1.070 175.562 176.870 -0.397 0.000 1.166 256 L CA 0.112 54.493 54.840 -0.765 0.000 1.043 256 L CB -0.491 40.999 42.059 -0.949 0.000 1.369 256 L HN 0.030 nan 8.230 nan 0.000 0.462 257 V N 2.592 122.496 119.914 -0.017 0.000 2.733 257 V HA 0.172 3.534 4.120 -1.264 0.000 0.306 257 V C 0.794 177.004 176.094 0.194 0.000 1.084 257 V CA -1.079 61.257 62.300 0.061 0.000 0.905 257 V CB 1.954 33.786 31.823 0.015 0.000 1.010 257 V HN 0.523 nan 8.190 nan 0.000 0.424 258 K N 1.256 121.716 120.400 0.100 0.000 1.990 258 K HA -0.192 3.370 4.320 -1.264 0.000 0.225 258 K C 0.873 177.464 176.600 -0.015 0.000 1.053 258 K CA 2.134 58.435 56.287 0.023 0.000 0.982 258 K CB 0.011 32.510 32.500 -0.002 0.000 0.734 258 K HN 0.875 nan 8.250 nan 0.000 0.448 259 D N 0.031 120.428 120.400 -0.006 0.000 2.343 259 D HA 0.043 3.924 4.640 -1.264 0.000 0.255 259 D C -2.157 174.145 176.300 0.003 0.000 1.187 259 D CA -1.851 52.139 54.000 -0.016 0.000 0.875 259 D CB 1.361 42.155 40.800 -0.010 0.000 1.136 259 D HN -0.027 nan 8.370 nan 0.000 0.469 260 P HA -0.020 nan 4.420 nan 0.000 0.250 260 P C 0.445 177.756 177.300 0.019 0.000 1.239 260 P CA 0.767 63.877 63.100 0.016 0.000 0.756 260 P CB 0.255 31.953 31.700 -0.003 0.000 1.013 261 K N -0.294 120.113 120.400 0.011 0.000 2.240 261 K HA 0.110 3.672 4.320 -1.264 0.000 0.202 261 K C 1.542 178.151 176.600 0.015 0.000 1.053 261 K CA 0.632 56.926 56.287 0.012 0.000 0.973 261 K CB 0.076 32.580 32.500 0.007 0.000 0.924 261 K HN 0.088 nan 8.250 nan 0.000 0.477 262 K N 1.430 121.837 120.400 0.012 0.000 2.515 262 K HA -0.045 3.516 4.320 -1.264 0.000 0.196 262 K C 0.982 177.585 176.600 0.006 0.000 1.038 262 K CA 0.222 56.515 56.287 0.010 0.000 0.967 262 K CB 0.034 32.539 32.500 0.008 0.000 0.780 262 K HN 0.052 nan 8.250 nan 0.000 0.483 263 R N 1.230 121.737 120.500 0.013 0.000 2.582 263 R HA 0.134 3.715 4.340 -1.264 0.000 0.271 263 R C 0.580 176.881 176.300 0.002 0.000 1.078 263 R CA -0.219 55.886 56.100 0.008 0.000 1.127 263 R CB 0.592 30.916 30.300 0.040 0.000 1.038 263 R HN -0.085 nan 8.270 nan 0.000 0.500 264 M N 0.724 120.308 119.600 -0.028 0.000 1.664 264 M HA 0.117 3.839 4.480 -1.264 0.000 0.122 264 M C 0.803 177.111 176.300 0.013 0.000 1.115 264 M CA 0.547 55.830 55.300 -0.028 0.000 0.619 264 M CB 0.144 32.684 32.600 -0.099 0.000 0.866 264 M HN 0.829 nan 8.290 nan 0.000 0.335 265 T N -3.132 111.434 114.554 0.019 0.000 2.681 265 T HA 0.355 3.947 4.350 -1.264 0.000 0.296 265 T C 0.400 175.131 174.700 0.053 0.000 1.157 265 T CA -0.876 61.267 62.100 0.071 0.000 1.025 265 T CB 0.850 69.775 68.868 0.095 0.000 1.441 265 T HN 0.438 nan 8.240 nan 0.000 0.504 266 I N 1.170 121.791 120.570 0.084 0.000 2.226 266 I HA -0.024 3.388 4.170 -1.264 0.000 0.245 266 I C 2.498 178.672 176.117 0.096 0.000 1.100 266 I CA 1.739 63.077 61.300 0.063 0.000 1.374 266 I CB -0.708 37.369 38.000 0.129 0.000 1.057 266 I HN 0.759 nan 8.210 nan 0.000 0.413 267 Q N -0.005 119.867 119.800 0.120 0.000 1.941 267 Q HA -0.217 3.364 4.340 -1.264 0.000 0.201 267 Q C 2.000 178.045 176.000 0.074 0.000 0.982 267 Q CA 2.057 57.914 55.803 0.089 0.000 0.839 267 Q CB -0.533 28.267 28.738 0.103 0.000 0.904 267 Q HN 0.352 nan 8.270 nan 0.000 0.427 268 D N -0.375 120.063 120.400 0.064 0.000 2.315 268 D HA -0.245 3.637 4.640 -1.264 0.000 0.198 268 D C 1.806 178.139 176.300 0.055 0.000 1.010 268 D CA 1.617 55.648 54.000 0.050 0.000 0.911 268 D CB -0.125 40.692 40.800 0.028 0.000 0.897 268 D HN 0.313 nan 8.370 nan 0.000 0.455 269 S N -0.977 114.746 115.700 0.038 0.000 2.339 269 S HA -0.007 3.704 4.470 -1.264 0.000 0.213 269 S C 2.141 176.886 174.600 0.243 0.000 1.033 269 S CA 0.188 58.409 58.200 0.035 0.000 0.950 269 S CB -0.641 62.528 63.200 -0.051 0.000 0.893 269 S HN 0.272 nan 8.310 nan 0.000 0.492 270 L N 1.221 122.555 121.223 0.185 0.000 2.089 270 L HA -0.146 3.436 4.340 -1.264 0.000 0.213 270 L C 2.277 179.249 176.870 0.169 0.000 1.079 270 L CA 1.328 56.272 54.840 0.173 0.000 0.758 270 L CB -0.729 41.364 42.059 0.057 0.000 0.891 270 L HN 0.411 nan 8.230 nan 0.000 0.433 271 Q N -0.786 119.095 119.800 0.135 0.000 2.452 271 Q HA 0.001 3.582 4.340 -1.264 0.000 0.214 271 Q C 0.275 176.357 176.000 0.137 0.000 0.966 271 Q CA 0.449 56.314 55.803 0.103 0.000 0.964 271 Q CB -0.773 28.002 28.738 0.062 0.000 0.992 271 Q HN 0.405 nan 8.270 nan 0.000 0.517 272 H N 0.871 120.043 119.070 0.170 0.000 2.527 272 H HA 0.104 3.903 4.556 -1.262 0.000 0.321 272 H C -1.687 173.788 175.328 0.245 0.000 1.087 272 H CA -2.042 54.144 56.048 0.230 0.000 1.337 272 H CB 1.717 31.696 29.762 0.362 0.000 1.440 272 H HN -0.179 nan 8.280 nan 0.000 0.490 273 P HA -0.208 nan 4.420 nan 0.000 0.218 273 P C 1.220 178.712 177.300 0.320 0.000 1.150 273 P CA 1.341 64.526 63.100 0.142 0.000 0.841 273 P CB -0.050 31.672 31.700 0.036 0.000 0.784 274 W N 0.057 121.638 121.300 0.467 0.000 2.354 274 W HA -0.129 3.769 4.660 -1.269 0.000 0.315 274 W C 1.907 178.477 176.519 0.084 0.000 1.206 274 W CA 1.449 58.935 57.345 0.237 0.000 1.290 274 W CB -0.462 29.089 29.460 0.152 0.000 1.152 274 W HN -0.200 nan 8.180 nan 0.000 0.489 275 I N -0.226 120.543 120.570 0.332 0.000 3.030 275 I HA 0.025 3.437 4.170 -1.264 0.000 0.270 275 I C 0.679 176.834 176.117 0.062 0.000 1.211 275 I CA 0.826 62.194 61.300 0.112 0.000 1.479 275 I CB -1.199 36.960 38.000 0.264 0.000 1.105 275 I HN -0.148 nan 8.210 nan 0.000 0.447 276 K N 3.241 123.710 120.400 0.116 0.000 2.324 276 K HA 0.397 3.958 4.320 -1.264 0.000 0.253 276 K C -2.529 174.093 176.600 0.036 0.000 0.932 276 K CA -1.789 54.533 56.287 0.059 0.000 0.799 276 K CB 2.719 35.262 32.500 0.072 0.000 1.154 276 K HN -0.214 nan 8.250 nan 0.000 0.425 277 P HA 0.000 nan 4.420 nan 0.000 0.216 277 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 277 P CB 0.000 31.689 31.700 -0.018 0.000 0.726