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 2hfk_1_B DATA FIRST_RESID 9 DATA SEQUENCE AGMFRALFRQ AVEDDRYGEF LDVLAEASAF RPQFASPEAC SERLDPVLLA DATA SEQUENCE GGPTDXXEGR AVLVGCTGTA ANGGPHEFLR LSTSFQEERD FLAVPLPGYG DATA SEQUENCE TXXXXGTALL PADLDTALDA QARAILRAAG DAPVVLLGHA GGALLAHELA DATA SEQUENCE FRLERAHGAP PAGIVLVDPY PPGHQEPIEV WSRQLGEGLF AGELEPMSDA DATA SEQUENCE RLLAMGRYAR FLAGPRPGRS SAPVLLVRAS EPLGDWQEER GDWRAHWDLP DATA SEQUENCE HTVADVPGDH FTMMRDHAPA VAEAVLSWLD AIE 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.635 177.584 0.086 0.000 1.274 9 A CA 0.000 52.085 52.037 0.081 0.000 0.836 9 A CB 0.000 19.062 19.000 0.104 0.000 0.831 10 G N -1.251 107.616 108.800 0.113 0.000 2.504 10 G HA2 0.499 4.460 3.960 0.001 0.000 0.288 10 G HA3 0.499 4.460 3.960 0.001 0.000 0.288 10 G C 0.582 175.560 174.900 0.130 0.000 1.182 10 G CA 0.328 45.504 45.100 0.127 0.000 0.894 10 G HN 0.896 nan 8.290 nan 0.000 0.521 11 M N 0.898 120.553 119.600 0.092 0.000 2.117 11 M HA 0.060 4.540 4.480 0.001 0.000 0.262 11 M C 1.995 178.321 176.300 0.043 0.000 1.065 11 M CA 1.411 56.720 55.300 0.014 0.000 1.114 11 M CB -0.707 31.839 32.600 -0.089 0.000 1.361 11 M HN 0.537 nan 8.290 nan 0.000 0.408 12 F N -0.361 119.677 119.950 0.146 0.000 2.126 12 F HA -0.199 4.328 4.527 0.001 0.000 0.299 12 F C 2.651 178.600 175.800 0.249 0.000 1.096 12 F CA 1.985 60.132 58.000 0.244 0.000 1.255 12 F CB -0.596 38.519 39.000 0.190 0.000 0.997 12 F HN 0.190 nan 8.300 nan 0.000 0.479 13 R N 0.580 121.310 120.500 0.383 0.000 2.081 13 R HA -0.163 4.178 4.340 0.001 0.000 0.235 13 R C 2.344 178.836 176.300 0.319 0.000 1.131 13 R CA 1.316 57.644 56.100 0.381 0.000 0.960 13 R CB -0.500 29.984 30.300 0.308 0.000 0.856 13 R HN 0.255 nan 8.270 nan 0.000 0.436 14 A N 1.139 124.061 122.820 0.170 0.000 1.902 14 A HA -0.141 4.180 4.320 0.001 0.000 0.217 14 A C 2.207 179.774 177.584 -0.028 0.000 1.181 14 A CA 1.326 53.395 52.037 0.053 0.000 0.623 14 A CB -0.563 18.450 19.000 0.022 0.000 0.818 14 A HN 0.357 nan 8.150 nan 0.000 0.443 15 L N -2.135 119.060 121.223 -0.047 0.000 2.046 15 L HA -0.145 4.196 4.340 0.001 0.000 0.208 15 L C 2.489 179.027 176.870 -0.553 0.000 1.077 15 L CA 1.372 56.079 54.840 -0.222 0.000 0.747 15 L CB -0.552 41.455 42.059 -0.086 0.000 0.896 15 L HN 0.460 nan 8.230 nan 0.000 0.432 16 F N 1.007 120.525 119.950 -0.719 0.000 2.134 16 F HA -0.204 4.324 4.527 0.001 0.000 0.299 16 F C 2.759 178.458 175.800 -0.168 0.000 1.097 16 F CA 1.498 59.114 58.000 -0.640 0.000 1.264 16 F CB -0.455 38.516 39.000 -0.048 0.000 1.001 16 F HN -0.106 nan 8.300 nan 0.000 0.479 17 R N -0.178 120.239 120.500 -0.139 0.000 2.083 17 R HA -0.261 4.080 4.340 0.001 0.000 0.237 17 R C 2.349 178.415 176.300 -0.391 0.000 1.137 17 R CA 1.995 57.766 56.100 -0.549 0.000 0.951 17 R CB -0.457 29.509 30.300 -0.557 0.000 0.851 17 R HN 0.306 nan 8.270 nan 0.000 0.434 18 Q N 0.008 119.650 119.800 -0.264 0.000 2.084 18 Q HA -0.071 4.270 4.340 0.001 0.000 0.202 18 Q C 1.825 177.731 176.000 -0.157 0.000 0.978 18 Q CA 2.109 57.799 55.803 -0.187 0.000 0.844 18 Q CB -0.300 28.355 28.738 -0.138 0.000 0.898 18 Q HN 0.430 nan 8.270 nan 0.000 0.426 19 A N -0.608 122.098 122.820 -0.189 0.000 1.883 19 A HA -0.165 4.156 4.320 0.001 0.000 0.217 19 A C 2.277 179.841 177.584 -0.034 0.000 1.186 19 A CA 1.813 53.803 52.037 -0.078 0.000 0.624 19 A CB -0.955 18.008 19.000 -0.062 0.000 0.822 19 A HN 0.276 nan 8.150 nan 0.000 0.444 20 V N -0.032 119.802 119.914 -0.134 0.000 2.295 20 V HA -0.277 3.844 4.120 0.001 0.000 0.246 20 V C 2.533 178.587 176.094 -0.066 0.000 1.049 20 V CA 2.311 64.564 62.300 -0.078 0.000 1.024 20 V CB -0.774 30.931 31.823 -0.197 0.000 0.648 20 V HN 0.794 nan 8.190 nan 0.000 0.447 21 E N 0.059 120.180 120.200 -0.131 0.000 2.130 21 E HA -0.277 4.073 4.350 0.001 0.000 0.196 21 E C 1.271 177.843 176.600 -0.048 0.000 0.998 21 E CA 1.624 57.964 56.400 -0.100 0.000 0.806 21 E CB -0.063 29.558 29.700 -0.132 0.000 0.738 21 E HN 0.585 nan 8.360 nan 0.000 0.459 22 D N 0.503 120.883 120.400 -0.033 0.000 2.328 22 D HA -0.024 4.616 4.640 0.001 0.000 0.226 22 D C -0.165 176.154 176.300 0.031 0.000 1.066 22 D CA 0.413 54.412 54.000 -0.001 0.000 0.861 22 D CB -0.016 40.784 40.800 0.001 0.000 0.912 22 D HN 0.172 nan 8.370 nan 0.000 0.521 23 D N 0.846 121.273 120.400 0.045 0.000 2.699 23 D HA -0.223 4.418 4.640 0.001 0.000 0.239 23 D C -0.253 176.117 176.300 0.117 0.000 1.136 23 D CA 0.477 54.526 54.000 0.082 0.000 0.668 23 D CB -0.920 39.917 40.800 0.062 0.000 1.060 23 D HN 0.284 nan 8.370 nan 0.000 0.429 24 R N 0.227 120.816 120.500 0.147 0.000 2.776 24 R HA 0.114 4.454 4.340 0.001 0.000 0.391 24 R C 1.019 177.491 176.300 0.286 0.000 1.116 24 R CA -0.503 55.709 56.100 0.185 0.000 1.056 24 R CB -0.010 30.379 30.300 0.147 0.000 1.369 24 R HN 0.232 nan 8.270 nan 0.000 0.590 25 Y N 0.940 121.357 120.300 0.195 0.000 2.114 25 Y HA -0.220 4.330 4.550 0.001 0.000 0.282 25 Y C 2.172 178.259 175.900 0.311 0.000 1.165 25 Y CA 2.354 60.636 58.100 0.303 0.000 1.148 25 Y CB -0.255 38.356 38.460 0.252 0.000 0.972 25 Y HN 0.236 nan 8.280 nan 0.000 0.504 26 G N -0.511 108.565 108.800 0.460 0.000 2.421 26 G HA2 -0.253 3.708 3.960 0.001 0.000 0.216 26 G HA3 -0.253 3.708 3.960 0.001 0.000 0.216 26 G C 1.495 176.507 174.900 0.187 0.000 1.171 26 G CA 0.995 46.285 45.100 0.316 0.000 0.775 26 G HN 0.518 nan 8.290 nan 0.000 0.543 27 E N -0.556 119.756 120.200 0.186 0.000 2.085 27 E HA -0.123 4.227 4.350 0.001 0.000 0.194 27 E C 2.104 178.792 176.600 0.146 0.000 0.994 27 E CA 0.811 57.298 56.400 0.145 0.000 0.801 27 E CB -0.225 29.567 29.700 0.153 0.000 0.743 27 E HN 0.442 nan 8.360 nan 0.000 0.453 28 F N 1.167 121.165 119.950 0.081 0.000 2.186 28 F HA -0.154 4.373 4.527 0.001 0.000 0.299 28 F C 1.975 177.767 175.800 -0.013 0.000 1.090 28 F CA 0.811 58.855 58.000 0.074 0.000 1.307 28 F CB 0.020 39.123 39.000 0.171 0.000 1.019 28 F HN -0.015 nan 8.300 nan 0.000 0.489 29 L N 0.106 121.291 121.223 -0.063 0.000 2.079 29 L HA -0.245 4.096 4.340 0.001 0.000 0.210 29 L C 1.958 178.716 176.870 -0.186 0.000 1.081 29 L CA 1.847 56.576 54.840 -0.186 0.000 0.752 29 L CB -1.306 40.694 42.059 -0.100 0.000 0.896 29 L HN 0.157 nan 8.230 nan 0.000 0.433 30 D N -0.678 119.657 120.400 -0.108 0.000 2.144 30 D HA -0.130 4.511 4.640 0.001 0.000 0.199 30 D C 2.327 178.535 176.300 -0.153 0.000 0.984 30 D CA 0.832 54.774 54.000 -0.096 0.000 0.834 30 D CB 0.053 40.835 40.800 -0.030 0.000 0.955 30 D HN 0.137 nan 8.370 nan 0.000 0.465 31 V N 1.251 121.024 119.914 -0.234 0.000 2.295 31 V HA -0.230 3.891 4.120 0.001 0.000 0.246 31 V C 2.697 178.620 176.094 -0.285 0.000 1.049 31 V CA 1.173 63.316 62.300 -0.262 0.000 1.024 31 V CB -0.500 31.095 31.823 -0.379 0.000 0.648 31 V HN 0.193 nan 8.190 nan 0.000 0.447 32 L N 0.018 120.961 121.223 -0.467 0.000 2.042 32 L HA -0.196 4.145 4.340 0.001 0.000 0.210 32 L C 2.762 179.449 176.870 -0.304 0.000 1.076 32 L CA 1.661 56.253 54.840 -0.414 0.000 0.749 32 L CB -0.852 40.927 42.059 -0.466 0.000 0.893 32 L HN 0.372 nan 8.230 nan 0.000 0.432 33 A N -0.247 122.418 122.820 -0.258 0.000 1.883 33 A HA -0.208 4.112 4.320 0.001 0.000 0.217 33 A C 2.215 179.684 177.584 -0.191 0.000 1.186 33 A CA 1.663 53.561 52.037 -0.232 0.000 0.624 33 A CB -0.390 18.498 19.000 -0.186 0.000 0.822 33 A HN 0.386 nan 8.150 nan 0.000 0.444 34 E N -0.094 120.028 120.200 -0.129 0.000 2.072 34 E HA -0.110 4.240 4.350 0.001 0.000 0.191 34 E C 2.333 178.934 176.600 0.001 0.000 0.985 34 E CA 1.217 57.578 56.400 -0.064 0.000 0.801 34 E CB -0.664 29.036 29.700 -0.001 0.000 0.750 34 E HN 0.586 nan 8.360 nan 0.000 0.452 35 A N 1.786 124.624 122.820 0.031 0.000 1.933 35 A HA -0.178 4.143 4.320 0.001 0.000 0.218 35 A C 2.414 180.029 177.584 0.051 0.000 1.175 35 A CA 2.059 54.190 52.037 0.157 0.000 0.628 35 A CB -0.647 18.433 19.000 0.132 0.000 0.814 35 A HN 0.335 nan 8.150 nan 0.000 0.444 36 S N 0.312 115.922 115.700 -0.149 0.000 2.440 36 S HA -0.021 4.449 4.470 0.001 0.000 0.238 36 S C 1.931 176.404 174.600 -0.213 0.000 1.010 36 S CA 1.295 59.369 58.200 -0.210 0.000 0.972 36 S CB -0.650 62.374 63.200 -0.293 0.000 0.774 36 S HN 0.973 nan 8.310 nan 0.000 0.501 37 A N 0.472 123.110 122.820 -0.303 0.000 2.076 37 A HA 0.150 4.471 4.320 0.001 0.000 0.220 37 A C 1.394 178.631 177.584 -0.579 0.000 1.160 37 A CA 0.980 52.722 52.037 -0.492 0.000 0.653 37 A CB -0.818 17.774 19.000 -0.681 0.000 0.801 37 A HN 0.641 nan 8.150 nan 0.000 0.455 38 F N -0.369 119.545 119.950 -0.060 0.000 2.641 38 F HA 0.261 4.789 4.527 0.001 0.000 0.302 38 F C 0.980 176.758 175.800 -0.037 0.000 1.098 38 F CA -0.312 57.666 58.000 -0.035 0.000 1.318 38 F CB 0.232 39.223 39.000 -0.015 0.000 1.035 38 F HN -0.076 nan 8.300 nan 0.000 0.551 39 R N 1.098 121.621 120.500 0.039 0.000 2.457 39 R HA 0.346 4.687 4.340 0.001 0.000 0.284 39 R C -2.465 173.835 176.300 -0.000 0.000 1.024 39 R CA -1.962 54.144 56.100 0.010 0.000 1.025 39 R CB 0.052 30.323 30.300 -0.050 0.000 1.063 39 R HN -0.083 nan 8.270 nan 0.000 0.493 40 P HA 0.034 nan 4.420 nan 0.000 0.266 40 P C -0.653 176.665 177.300 0.030 0.000 1.195 40 P CA 0.241 63.359 63.100 0.030 0.000 0.768 40 P CB 0.583 32.310 31.700 0.045 0.000 0.838 41 Q N 1.233 121.049 119.800 0.027 0.000 2.416 41 Q HA 0.621 4.961 4.340 0.001 0.000 0.279 41 Q C -0.826 175.236 176.000 0.103 0.000 1.101 41 Q CA -0.857 54.949 55.803 0.004 0.000 0.830 41 Q CB 1.719 30.406 28.738 -0.085 0.000 1.402 41 Q HN 0.452 nan 8.270 nan 0.000 0.445 42 F N -1.366 118.591 119.950 0.012 0.000 2.458 42 F HA 0.786 5.313 4.527 0.001 0.000 0.336 42 F C 0.168 175.974 175.800 0.009 0.000 1.114 42 F CA -0.838 57.172 58.000 0.015 0.000 0.987 42 F CB 1.110 40.126 39.000 0.026 0.000 1.130 42 F HN 0.531 nan 8.300 nan 0.000 0.458 43 A N 2.342 125.228 122.820 0.111 0.000 2.343 43 A HA 0.433 4.754 4.320 0.001 0.000 0.223 43 A C 0.428 178.053 177.584 0.069 0.000 1.214 43 A CA 0.555 52.599 52.037 0.011 0.000 0.900 43 A CB -0.525 18.479 19.000 0.006 0.000 0.942 43 A HN 0.868 nan 8.150 nan 0.000 0.507 44 S N -1.683 114.127 115.700 0.184 0.000 2.549 44 S HA 0.565 5.036 4.470 0.001 0.000 0.280 44 S C -2.429 172.331 174.600 0.266 0.000 1.109 44 S CA -1.147 57.152 58.200 0.166 0.000 0.905 44 S CB 2.076 65.335 63.200 0.098 0.000 1.081 44 S HN -0.074 nan 8.310 nan 0.000 0.477 45 P HA -0.159 nan 4.420 nan 0.000 0.216 45 P C 0.760 178.090 177.300 0.050 0.000 1.150 45 P CA 1.570 64.778 63.100 0.180 0.000 0.843 45 P CB -0.082 31.703 31.700 0.141 0.000 0.787 46 E N 0.225 120.453 120.200 0.048 0.000 2.265 46 E HA -0.053 4.298 4.350 0.001 0.000 0.196 46 E C 2.023 178.611 176.600 -0.020 0.000 0.996 46 E CA 1.261 57.664 56.400 0.006 0.000 0.832 46 E CB -0.947 28.764 29.700 0.018 0.000 0.756 46 E HN 0.267 nan 8.360 nan 0.000 0.491 47 A N 0.343 123.172 122.820 0.015 0.000 2.251 47 A HA 0.043 4.363 4.320 0.001 0.000 0.209 47 A C 0.898 178.403 177.584 -0.132 0.000 1.187 47 A CA -0.289 51.758 52.037 0.016 0.000 0.823 47 A CB -0.444 18.631 19.000 0.124 0.000 0.846 47 A HN 0.390 nan 8.150 nan 0.000 0.486 48 C N 2.009 121.042 119.300 -0.444 0.000 2.590 48 C HA 0.249 4.710 4.460 0.001 0.000 0.411 48 C C 2.153 176.890 174.990 -0.422 0.000 1.420 48 C CA 0.478 58.911 59.018 -0.976 0.000 1.643 48 C CB -0.722 26.410 27.740 -1.013 0.000 2.528 48 C HN 0.664 nan 8.230 nan 0.000 0.606 49 S N 3.193 118.706 115.700 -0.312 0.000 2.562 49 S HA 0.039 4.509 4.470 0.001 0.000 0.221 49 S C 0.373 174.922 174.600 -0.086 0.000 0.975 49 S CA 0.306 58.435 58.200 -0.118 0.000 0.918 49 S CB -0.230 62.952 63.200 -0.030 0.000 0.772 49 S HN 0.946 nan 8.310 nan 0.000 0.531 50 E N 0.610 120.741 120.200 -0.114 0.000 2.277 50 E HA 0.404 4.755 4.350 0.001 0.000 0.266 50 E C -1.016 175.551 176.600 -0.055 0.000 0.901 50 E CA -1.215 55.154 56.400 -0.052 0.000 0.782 50 E CB 1.081 30.778 29.700 -0.004 0.000 1.228 50 E HN -0.049 nan 8.360 nan 0.000 0.424 51 R N 2.480 122.965 120.500 -0.026 0.000 2.248 51 R HA 0.210 4.550 4.340 0.001 0.000 0.337 51 R C 0.283 176.578 176.300 -0.009 0.000 1.085 51 R CA -0.128 55.959 56.100 -0.021 0.000 0.934 51 R CB 0.130 30.423 30.300 -0.012 0.000 1.034 51 R HN 0.593 nan 8.270 nan 0.000 0.465 52 L N 2.365 123.579 121.223 -0.015 0.000 2.737 52 L HA 0.086 4.427 4.340 0.001 0.000 0.236 52 L C -0.172 176.696 176.870 -0.004 0.000 1.219 52 L CA -0.211 54.628 54.840 -0.001 0.000 1.021 52 L CB -0.206 41.853 42.059 -0.000 0.000 1.291 52 L HN 0.281 nan 8.230 nan 0.000 0.470 53 D N 2.310 122.706 120.400 -0.006 0.000 2.502 53 D HA 0.049 4.689 4.640 0.001 0.000 0.249 53 D C -1.979 174.318 176.300 -0.004 0.000 1.188 53 D CA -0.659 53.336 54.000 -0.008 0.000 0.890 53 D CB 0.308 41.105 40.800 -0.005 0.000 1.140 53 D HN 0.045 nan 8.370 nan 0.000 0.505 54 P HA 0.010 nan 4.420 nan 0.000 0.269 54 P C -0.381 176.920 177.300 0.001 0.000 1.209 54 P CA -0.461 62.631 63.100 -0.014 0.000 0.776 54 P CB 0.625 32.296 31.700 -0.048 0.000 0.876 55 V N 1.301 121.230 119.914 0.025 0.000 2.427 55 V HA 0.413 4.534 4.120 0.001 0.000 0.286 55 V C -0.237 175.891 176.094 0.056 0.000 1.034 55 V CA -1.082 61.242 62.300 0.039 0.000 0.893 55 V CB 1.211 33.066 31.823 0.052 0.000 0.982 55 V HN 0.285 nan 8.190 nan 0.000 0.452 56 L N 5.200 126.450 121.223 0.046 0.000 2.342 56 L HA 0.402 4.743 4.340 0.001 0.000 0.285 56 L C 0.588 177.514 176.870 0.093 0.000 1.095 56 L CA 0.520 55.397 54.840 0.062 0.000 0.843 56 L CB 0.298 42.377 42.059 0.034 0.000 1.201 56 L HN 0.804 nan 8.230 nan 0.000 0.445 57 L N 4.809 126.130 121.223 0.163 0.000 2.556 57 L HA 0.484 4.824 4.340 0.001 0.000 0.226 57 L C 0.623 177.560 176.870 0.112 0.000 1.089 57 L CA 0.238 55.163 54.840 0.141 0.000 0.864 57 L CB -0.095 42.074 42.059 0.184 0.000 1.067 57 L HN 0.733 nan 8.230 nan 0.000 0.477 58 A N -0.347 122.567 122.820 0.158 0.000 2.549 58 A HA 0.731 5.052 4.320 0.001 0.000 0.297 58 A C -0.603 177.051 177.584 0.116 0.000 1.061 58 A CA -0.179 51.937 52.037 0.133 0.000 0.690 58 A CB 1.331 20.441 19.000 0.184 0.000 1.287 58 A HN 0.035 nan 8.150 nan 0.000 0.402 59 G N 0.128 108.978 108.800 0.082 0.000 2.415 59 G HA2 0.607 4.567 3.960 0.001 0.000 0.327 59 G HA3 0.607 4.567 3.960 0.001 0.000 0.327 59 G C 0.196 175.132 174.900 0.059 0.000 1.182 59 G CA 0.120 45.255 45.100 0.058 0.000 0.924 59 G HN 1.189 nan 8.290 nan 0.000 0.470 60 G N 0.969 109.795 108.800 0.043 0.000 2.543 60 G HA2 0.649 4.610 3.960 0.001 0.000 0.290 60 G HA3 0.649 4.610 3.960 0.001 0.000 0.290 60 G C -2.397 172.518 174.900 0.026 0.000 1.310 60 G CA -1.051 44.072 45.100 0.039 0.000 1.025 60 G HN 0.559 nan 8.290 nan 0.000 0.502 61 P HA 0.252 nan 4.420 nan 0.000 0.274 61 P C 0.167 177.470 177.300 0.006 0.000 1.237 61 P CA -0.300 62.808 63.100 0.013 0.000 0.793 61 P CB 0.586 32.293 31.700 0.012 0.000 0.977 62 T N -1.294 113.262 114.554 0.004 0.000 2.869 62 T HA 0.421 4.772 4.350 0.001 0.000 0.295 62 T C 0.067 174.765 174.700 -0.003 0.000 0.987 62 T CA -0.344 61.756 62.100 -0.001 0.000 1.109 62 T CB 0.295 69.163 68.868 -0.000 0.000 0.932 62 T HN 0.775 nan 8.240 nan 0.000 0.518 67 G N 2.155 110.932 108.800 -0.039 0.000 4.420 67 G HA2 0.287 4.247 3.960 0.001 0.000 0.299 67 G HA3 0.287 4.247 3.960 0.001 0.000 0.299 67 G C -0.402 174.464 174.900 -0.057 0.000 1.343 67 G CA -0.704 44.368 45.100 -0.047 0.000 1.272 67 G HN 0.177 nan 8.290 nan 0.000 0.610 68 R N 0.599 121.066 120.500 -0.054 0.000 2.491 68 R HA 0.428 4.769 4.340 0.001 0.000 0.283 68 R C 0.752 177.007 176.300 -0.076 0.000 1.072 68 R CA -0.202 55.860 56.100 -0.063 0.000 1.048 68 R CB 1.024 31.295 30.300 -0.049 0.000 0.983 68 R HN 0.349 nan 8.270 nan 0.000 0.450 69 A N 2.840 125.604 122.820 -0.093 0.000 2.511 69 A HA 0.220 4.541 4.320 0.001 0.000 0.242 69 A C 0.464 177.978 177.584 -0.116 0.000 1.069 69 A CA -0.542 51.429 52.037 -0.110 0.000 0.763 69 A CB 0.201 19.124 19.000 -0.129 0.000 1.001 69 A HN 0.594 nan 8.150 nan 0.000 0.498 70 V N 1.311 121.146 119.914 -0.131 0.000 2.863 70 V HA 0.688 4.809 4.120 0.001 0.000 0.307 70 V C 0.020 175.974 176.094 -0.234 0.000 1.061 70 V CA -0.927 61.275 62.300 -0.164 0.000 1.024 70 V CB 1.003 32.736 31.823 -0.150 0.000 1.049 70 V HN 0.686 nan 8.190 nan 0.000 0.471 71 L N 3.172 124.196 121.223 -0.333 0.000 2.289 71 L HA 0.609 4.950 4.340 0.001 0.000 0.285 71 L C -0.620 175.809 176.870 -0.735 0.000 1.049 71 L CA -0.570 53.964 54.840 -0.510 0.000 0.804 71 L CB 1.857 43.550 42.059 -0.609 0.000 1.195 71 L HN 0.560 nan 8.230 nan 0.000 0.428 72 V N 2.438 121.956 119.914 -0.660 0.000 2.376 72 V HA 0.409 4.530 4.120 0.001 0.000 0.287 72 V C 0.526 176.186 176.094 -0.724 0.000 1.015 72 V CA -0.660 61.251 62.300 -0.649 0.000 0.834 72 V CB 1.489 33.099 31.823 -0.356 0.000 1.001 72 V HN 0.855 nan 8.190 nan 0.000 0.428 73 G N 3.169 111.353 108.800 -1.027 0.000 2.349 73 G HA2 0.327 4.288 3.960 0.001 0.000 0.281 73 G HA3 0.327 4.288 3.960 0.001 0.000 0.281 73 G C -0.057 174.662 174.900 -0.303 0.000 1.182 73 G CA -0.177 44.306 45.100 -1.027 0.000 0.899 73 G HN 0.784 nan 8.290 nan 0.000 0.455 74 C N 3.049 122.326 119.300 -0.038 0.000 2.227 74 C HA 0.310 4.771 4.460 0.001 0.000 0.333 74 C C 1.189 176.373 174.990 0.323 0.000 1.145 74 C CA -0.677 58.414 59.018 0.122 0.000 1.643 74 C CB -1.043 26.730 27.740 0.055 0.000 2.185 74 C HN 0.756 nan 8.230 nan 0.000 0.497 75 T N 3.367 118.085 114.554 0.274 0.000 2.905 75 T HA 0.260 4.611 4.350 0.001 0.000 0.299 75 T C 0.996 175.665 174.700 -0.051 0.000 1.024 75 T CA 0.549 62.708 62.100 0.098 0.000 1.151 75 T CB 0.465 69.318 68.868 -0.024 0.000 0.987 75 T HN 0.911 nan 8.240 nan 0.000 0.535 76 G N 1.655 110.396 108.800 -0.098 0.000 2.588 76 G HA2 0.342 4.303 3.960 0.001 0.000 0.278 76 G HA3 0.342 4.303 3.960 0.001 0.000 0.278 76 G C 1.210 175.978 174.900 -0.220 0.000 1.307 76 G CA -0.077 44.961 45.100 -0.103 0.000 1.016 76 G HN 0.766 nan 8.290 nan 0.000 0.503 77 T N -2.814 111.674 114.554 -0.109 0.000 3.100 77 T HA 0.400 4.751 4.350 0.001 0.000 0.253 77 T C 1.253 175.984 174.700 0.053 0.000 1.118 77 T CA 0.663 62.733 62.100 -0.050 0.000 1.058 77 T CB -0.137 68.794 68.868 0.104 0.000 0.953 77 T HN 0.900 nan 8.240 nan 0.000 0.515 78 A N 1.064 123.887 122.820 0.006 0.000 2.566 78 A HA 0.617 4.938 4.320 0.001 0.000 0.245 78 A C 1.827 179.468 177.584 0.094 0.000 1.056 78 A CA 0.246 52.319 52.037 0.061 0.000 0.757 78 A CB -0.323 18.691 19.000 0.023 0.000 0.979 78 A HN 0.663 nan 8.150 nan 0.000 0.508 79 A N 2.807 125.705 122.820 0.130 0.000 2.067 79 A HA -0.135 4.186 4.320 0.001 0.000 0.219 79 A C 1.633 179.264 177.584 0.079 0.000 1.158 79 A CA 1.596 53.722 52.037 0.149 0.000 0.661 79 A CB -0.510 18.504 19.000 0.024 0.000 0.801 79 A HN 1.040 nan 8.150 nan 0.000 0.452 80 N N 0.048 118.756 118.700 0.014 0.000 2.398 80 N HA 0.158 4.898 4.740 0.001 0.000 0.188 80 N C 0.783 176.271 175.510 -0.038 0.000 1.122 80 N CA 0.756 53.790 53.050 -0.026 0.000 0.866 80 N CB -0.561 37.882 38.487 -0.073 0.000 0.970 80 N HN 0.242 nan 8.380 nan 0.000 0.462 81 G N -1.482 107.296 108.800 -0.037 0.000 2.509 81 G HA2 0.626 4.587 3.960 0.001 0.000 0.269 81 G HA3 0.626 4.587 3.960 0.001 0.000 0.269 81 G C 0.168 175.030 174.900 -0.064 0.000 1.416 81 G CA -0.105 44.946 45.100 -0.082 0.000 1.052 81 G HN 0.602 nan 8.290 nan 0.000 0.542 82 G N -1.778 106.965 108.800 -0.095 0.000 2.291 82 G HA2 0.144 4.104 3.960 0.001 0.000 0.249 82 G HA3 0.144 4.104 3.960 0.001 0.000 0.249 82 G C -2.377 172.515 174.900 -0.013 0.000 1.340 82 G CA 0.217 45.285 45.100 -0.053 0.000 1.017 82 G HN 0.422 nan 8.290 nan 0.000 0.470 83 P HA -0.042 nan 4.420 nan 0.000 0.220 83 P C 1.369 178.682 177.300 0.021 0.000 1.144 83 P CA 1.266 64.388 63.100 0.037 0.000 0.800 83 P CB -0.127 31.584 31.700 0.019 0.000 0.772 84 H N -0.493 118.561 119.070 -0.027 0.000 2.423 84 H HA -0.115 4.442 4.556 0.001 0.000 0.297 84 H C 1.991 177.267 175.328 -0.087 0.000 1.075 84 H CA 1.343 57.366 56.048 -0.042 0.000 1.342 84 H CB -0.112 29.618 29.762 -0.053 0.000 1.395 84 H HN 0.295 nan 8.280 nan 0.000 0.530 85 E N 0.355 120.517 120.200 -0.063 0.000 2.108 85 E HA -0.220 4.131 4.350 0.001 0.000 0.203 85 E C 0.786 177.175 176.600 -0.352 0.000 1.022 85 E CA 1.563 57.773 56.400 -0.316 0.000 0.823 85 E CB -0.079 29.232 29.700 -0.648 0.000 0.744 85 E HN 0.291 nan 8.360 nan 0.000 0.456 86 F N 0.017 120.005 119.950 0.065 0.000 2.693 86 F HA 0.219 4.746 4.527 0.001 0.000 0.303 86 F C 1.492 177.232 175.800 -0.101 0.000 1.097 86 F CA -0.117 57.884 58.000 0.002 0.000 1.330 86 F CB 0.094 39.160 39.000 0.109 0.000 1.067 86 F HN 0.023 nan 8.300 nan 0.000 0.565 87 L N -0.324 120.937 121.223 0.064 0.000 1.989 87 L HA -0.241 4.100 4.340 0.001 0.000 0.211 87 L C 2.826 179.676 176.870 -0.033 0.000 1.071 87 L CA 1.416 56.257 54.840 0.002 0.000 0.749 87 L CB -0.388 41.660 42.059 -0.017 0.000 0.890 87 L HN 0.065 nan 8.230 nan 0.000 0.431 88 R N 0.415 120.900 120.500 -0.025 0.000 2.073 88 R HA -0.197 4.143 4.340 0.001 0.000 0.234 88 R C 2.154 178.396 176.300 -0.095 0.000 1.134 88 R CA 1.563 57.631 56.100 -0.053 0.000 0.952 88 R CB -0.804 29.469 30.300 -0.045 0.000 0.850 88 R HN 0.173 nan 8.270 nan 0.000 0.433 89 L N 0.647 121.820 121.223 -0.084 0.000 2.042 89 L HA -0.168 4.172 4.340 0.001 0.000 0.210 89 L C 2.172 178.875 176.870 -0.279 0.000 1.076 89 L CA 2.469 57.221 54.840 -0.146 0.000 0.749 89 L CB -0.883 41.172 42.059 -0.006 0.000 0.893 89 L HN 0.475 nan 8.230 nan 0.000 0.432 90 S N -1.969 113.565 115.700 -0.277 0.000 2.419 90 S HA -0.217 4.253 4.470 0.001 0.000 0.233 90 S C 2.018 176.535 174.600 -0.138 0.000 1.016 90 S CA 1.418 59.440 58.200 -0.297 0.000 0.974 90 S CB -1.579 61.406 63.200 -0.358 0.000 0.786 90 S HN 0.705 nan 8.310 nan 0.000 0.492 91 T N -0.173 114.295 114.554 -0.143 0.000 2.803 91 T HA -0.059 4.292 4.350 0.001 0.000 0.269 91 T C 1.853 176.470 174.700 -0.139 0.000 1.052 91 T CA 1.657 63.694 62.100 -0.105 0.000 1.136 91 T CB -1.007 67.807 68.868 -0.090 0.000 0.864 91 T HN 0.403 nan 8.240 nan 0.000 0.467 92 S N 0.636 116.171 115.700 -0.276 0.000 2.515 92 S HA 0.217 4.688 4.470 0.001 0.000 0.231 92 S C 0.911 175.278 174.600 -0.388 0.000 0.987 92 S CA 0.260 58.246 58.200 -0.356 0.000 0.936 92 S CB -0.416 62.494 63.200 -0.482 0.000 0.766 92 S HN 0.551 nan 8.310 nan 0.000 0.528 93 F N 1.159 121.078 119.950 -0.051 0.000 2.749 93 F HA 0.321 4.848 4.527 0.001 0.000 0.300 93 F C 1.084 176.886 175.800 0.004 0.000 1.103 93 F CA -0.598 57.398 58.000 -0.008 0.000 1.342 93 F CB -0.357 38.656 39.000 0.021 0.000 1.098 93 F HN 0.063 nan 8.300 nan 0.000 0.586 94 Q N 1.673 121.543 119.800 0.116 0.000 2.274 94 Q HA 0.020 4.361 4.340 0.001 0.000 0.280 94 Q C 0.628 176.667 176.000 0.065 0.000 1.047 94 Q CA 0.669 56.519 55.803 0.079 0.000 0.907 94 Q CB 0.089 28.847 28.738 0.033 0.000 1.171 94 Q HN 0.257 nan 8.270 nan 0.000 0.381 95 E N 2.423 122.661 120.200 0.063 0.000 4.028 95 E HA -0.222 4.129 4.350 0.001 0.000 0.343 95 E C -0.062 176.575 176.600 0.062 0.000 0.700 95 E CA 1.398 57.827 56.400 0.049 0.000 1.288 95 E CB -1.002 28.716 29.700 0.031 0.000 1.677 95 E HN 0.836 nan 8.360 nan 0.000 0.424 96 E N -0.543 119.717 120.200 0.100 0.000 2.378 96 E HA 0.192 4.542 4.350 0.001 0.000 0.200 96 E C 0.555 177.219 176.600 0.108 0.000 0.882 96 E CA 0.350 56.821 56.400 0.118 0.000 1.061 96 E CB 0.716 30.526 29.700 0.184 0.000 1.049 96 E HN 0.004 nan 8.360 nan 0.000 0.494 97 R N 1.397 121.977 120.500 0.133 0.000 2.626 97 R HA 0.287 4.628 4.340 0.001 0.000 0.274 97 R C -1.230 175.100 176.300 0.050 0.000 1.031 97 R CA -0.694 55.434 56.100 0.046 0.000 0.898 97 R CB 1.378 31.649 30.300 -0.048 0.000 1.222 97 R HN -0.032 nan 8.270 nan 0.000 0.455 98 D N 1.653 122.054 120.400 0.001 0.000 2.458 98 D HA 0.076 4.717 4.640 0.001 0.000 0.243 98 D C -0.675 175.617 176.300 -0.013 0.000 1.146 98 D CA 0.800 54.803 54.000 0.005 0.000 0.877 98 D CB 0.246 41.024 40.800 -0.037 0.000 1.176 98 D HN 0.225 nan 8.370 nan 0.000 0.461 99 F N 3.062 122.946 119.950 -0.110 0.000 2.499 99 F HA 0.392 4.920 4.527 0.001 0.000 0.333 99 F C -1.214 174.519 175.800 -0.111 0.000 1.138 99 F CA -0.855 57.045 58.000 -0.167 0.000 0.945 99 F CB 0.721 39.645 39.000 -0.127 0.000 1.181 99 F HN 0.116 nan 8.300 nan 0.000 0.435 100 L N 6.103 127.077 121.223 -0.415 0.000 2.307 100 L HA 0.730 5.070 4.340 0.001 0.000 0.284 100 L C -0.227 176.450 176.870 -0.322 0.000 1.023 100 L CA -1.003 53.702 54.840 -0.225 0.000 0.810 100 L CB 1.770 43.704 42.059 -0.207 0.000 1.231 100 L HN 0.719 nan 8.230 nan 0.000 0.423 101 A N 3.493 126.304 122.820 -0.015 0.000 2.260 101 A HA 0.569 4.890 4.320 0.001 0.000 0.308 101 A C -0.600 177.011 177.584 0.045 0.000 1.254 101 A CA -0.433 51.653 52.037 0.082 0.000 0.874 101 A CB 1.339 20.557 19.000 0.363 0.000 1.153 101 A HN 0.460 nan 8.150 nan 0.000 0.527 102 V N 5.410 125.334 119.914 0.018 0.000 2.427 102 V HA 0.510 4.631 4.120 0.001 0.000 0.286 102 V C -2.360 173.763 176.094 0.048 0.000 1.034 102 V CA -2.201 60.106 62.300 0.012 0.000 0.893 102 V CB 1.647 33.452 31.823 -0.031 0.000 0.982 102 V HN 0.793 nan 8.190 nan 0.000 0.452 103 P HA 0.173 nan 4.420 nan 0.000 0.272 103 P C -0.933 176.379 177.300 0.020 0.000 1.223 103 P CA -0.303 62.812 63.100 0.025 0.000 0.784 103 P CB 0.525 32.249 31.700 0.040 0.000 0.923 104 L N 5.281 126.480 121.223 -0.040 0.000 2.265 104 L HA 0.440 4.781 4.340 0.001 0.000 0.288 104 L C -2.365 174.635 176.870 0.217 0.000 1.058 104 L CA -2.426 52.400 54.840 -0.023 0.000 0.809 104 L CB 0.335 42.197 42.059 -0.328 0.000 1.179 104 L HN 0.234 nan 8.230 nan 0.000 0.429 105 P HA 0.291 nan 4.420 nan 0.000 0.265 105 P C 0.459 178.128 177.300 0.615 0.000 1.193 105 P CA 0.602 63.971 63.100 0.449 0.000 0.765 105 P CB 0.770 32.803 31.700 0.554 0.000 0.823 106 G N 1.265 110.335 108.800 0.451 0.000 2.184 106 G HA2 -0.276 3.684 3.960 0.001 0.000 0.206 106 G HA3 -0.276 3.684 3.960 0.001 0.000 0.206 106 G C 0.426 175.380 174.900 0.090 0.000 0.995 106 G CA -0.324 44.954 45.100 0.297 0.000 0.651 106 G HN 0.513 nan 8.290 nan 0.000 0.511 107 Y N 1.040 121.418 120.300 0.131 0.000 2.444 107 Y HA 0.457 5.007 4.550 0.001 0.000 0.249 107 Y C 2.168 178.102 175.900 0.056 0.000 1.134 107 Y CA 0.065 58.211 58.100 0.076 0.000 1.261 107 Y CB 0.731 39.222 38.460 0.052 0.000 1.143 107 Y HN 0.411 nan 8.280 nan 0.000 0.523 108 G N -0.035 108.877 108.800 0.187 0.000 2.588 108 G HA2 0.462 4.423 3.960 0.001 0.000 0.281 108 G HA3 0.462 4.423 3.960 0.001 0.000 0.281 108 G C -0.284 174.664 174.900 0.079 0.000 1.236 108 G CA -0.015 45.155 45.100 0.118 0.000 0.969 108 G HN 0.013 nan 8.290 nan 0.000 0.504 115 T N -0.486 114.086 114.554 0.029 0.000 2.908 115 T HA 0.846 5.197 4.350 0.001 0.000 0.290 115 T C 0.609 175.332 174.700 0.037 0.000 1.034 115 T CA -0.097 62.021 62.100 0.029 0.000 1.010 115 T CB 2.039 70.917 68.868 0.017 0.000 1.068 115 T HN 1.787 nan 8.240 nan 0.000 0.481 116 A N 2.327 125.176 122.820 0.048 0.000 2.483 116 A HA 0.512 4.832 4.320 0.001 0.000 0.238 116 A C 0.542 178.185 177.584 0.098 0.000 1.070 116 A CA -0.580 51.501 52.037 0.072 0.000 0.770 116 A CB -0.400 18.659 19.000 0.098 0.000 1.008 116 A HN 0.889 nan 8.150 nan 0.000 0.497 117 L N 1.692 123.004 121.223 0.149 0.000 2.456 117 L HA 0.122 4.463 4.340 0.001 0.000 0.272 117 L C 0.103 177.179 176.870 0.343 0.000 1.189 117 L CA -0.025 54.958 54.840 0.237 0.000 0.846 117 L CB 0.134 42.394 42.059 0.336 0.000 1.111 117 L HN 0.549 nan 8.230 nan 0.000 0.475 118 L N 4.832 126.147 121.223 0.154 0.000 2.350 118 L HA 0.363 4.703 4.340 0.001 0.000 0.275 118 L C -1.965 174.746 176.870 -0.264 0.000 1.099 118 L CA -1.961 52.892 54.840 0.020 0.000 0.808 118 L CB 1.110 43.106 42.059 -0.105 0.000 1.149 118 L HN 0.362 nan 8.230 nan 0.000 0.442 119 P HA 0.024 nan 4.420 nan 0.000 0.271 119 P C 0.043 177.057 177.300 -0.476 0.000 1.216 119 P CA -0.162 62.296 63.100 -1.071 0.000 0.776 119 P CB 1.174 32.523 31.700 -0.585 0.000 0.881 120 A N 3.565 126.090 122.820 -0.492 0.000 1.933 120 A HA -0.126 4.195 4.320 0.001 0.000 0.218 120 A C 0.620 178.103 177.584 -0.168 0.000 1.175 120 A CA 1.895 53.794 52.037 -0.232 0.000 0.628 120 A CB -0.919 17.964 19.000 -0.195 0.000 0.814 120 A HN 0.741 nan 8.150 nan 0.000 0.444 121 D N -4.518 115.661 120.400 -0.369 0.000 2.626 121 D HA 0.371 5.011 4.640 0.001 0.000 0.278 121 D C 0.243 175.922 176.300 -1.034 0.000 1.211 121 D CA -0.696 52.860 54.000 -0.741 0.000 0.903 121 D CB 0.269 40.812 40.800 -0.429 0.000 1.408 121 D HN -0.109 nan 8.370 nan 0.000 0.454 122 L N 0.447 120.817 121.223 -1.421 0.000 2.046 122 L HA -0.034 4.307 4.340 0.001 0.000 0.208 122 L C 1.153 177.873 176.870 -0.251 0.000 1.077 122 L CA 2.043 56.422 54.840 -0.769 0.000 0.747 122 L CB -0.876 40.898 42.059 -0.475 0.000 0.896 122 L HN 0.468 nan 8.230 nan 0.000 0.432 123 D N -1.106 119.170 120.400 -0.206 0.000 2.149 123 D HA -0.166 4.475 4.640 0.001 0.000 0.198 123 D C 2.038 178.340 176.300 0.004 0.000 0.990 123 D CA 1.766 55.739 54.000 -0.046 0.000 0.839 123 D CB -0.206 40.576 40.800 -0.030 0.000 0.948 123 D HN 0.387 nan 8.370 nan 0.000 0.460 124 T N 0.614 115.136 114.554 -0.053 0.000 2.746 124 T HA -0.122 4.229 4.350 0.001 0.000 0.267 124 T C 2.041 176.865 174.700 0.207 0.000 1.039 124 T CA 1.543 63.670 62.100 0.045 0.000 1.142 124 T CB -0.291 68.529 68.868 -0.080 0.000 0.866 124 T HN 0.204 nan 8.240 nan 0.000 0.444 125 A N 1.361 124.275 122.820 0.157 0.000 1.902 125 A HA 0.020 4.341 4.320 0.001 0.000 0.217 125 A C 2.324 180.061 177.584 0.256 0.000 1.181 125 A CA 1.187 53.432 52.037 0.347 0.000 0.623 125 A CB -0.875 18.372 19.000 0.411 0.000 0.818 125 A HN 0.478 nan 8.150 nan 0.000 0.443 126 L N -0.548 120.781 121.223 0.176 0.000 2.083 126 L HA -0.192 4.149 4.340 0.001 0.000 0.209 126 L C 2.048 178.975 176.870 0.095 0.000 1.083 126 L CA 1.380 56.297 54.840 0.127 0.000 0.752 126 L CB -0.714 41.411 42.059 0.112 0.000 0.899 126 L HN 0.295 nan 8.230 nan 0.000 0.433 127 D N 0.303 120.793 120.400 0.151 0.000 2.117 127 D HA -0.139 4.502 4.640 0.001 0.000 0.197 127 D C 2.265 178.634 176.300 0.116 0.000 0.987 127 D CA 1.474 55.591 54.000 0.195 0.000 0.829 127 D CB -0.039 40.901 40.800 0.233 0.000 0.961 127 D HN 0.288 nan 8.370 nan 0.000 0.460 128 A N 0.887 123.790 122.820 0.138 0.000 1.883 128 A HA -0.261 4.059 4.320 0.001 0.000 0.217 128 A C 2.136 179.740 177.584 0.033 0.000 1.186 128 A CA 1.641 53.728 52.037 0.084 0.000 0.624 128 A CB -0.681 18.380 19.000 0.101 0.000 0.822 128 A HN 0.232 nan 8.150 nan 0.000 0.444 129 Q N -0.823 119.005 119.800 0.047 0.000 2.050 129 Q HA -0.129 4.212 4.340 0.001 0.000 0.202 129 Q C 2.510 178.468 176.000 -0.070 0.000 0.980 129 Q CA 1.359 57.164 55.803 0.003 0.000 0.840 129 Q CB -0.422 28.331 28.738 0.026 0.000 0.898 129 Q HN 0.687 nan 8.270 nan 0.000 0.424 130 A N 1.521 124.254 122.820 -0.144 0.000 1.892 130 A HA -0.267 4.053 4.320 0.001 0.000 0.218 130 A C 2.035 179.482 177.584 -0.227 0.000 1.188 130 A CA 1.708 53.559 52.037 -0.311 0.000 0.631 130 A CB -0.575 17.954 19.000 -0.786 0.000 0.822 130 A HN 0.250 nan 8.150 nan 0.000 0.447 131 R N -0.715 119.703 120.500 -0.137 0.000 2.094 131 R HA -0.165 4.175 4.340 0.001 0.000 0.239 131 R C 2.511 178.781 176.300 -0.049 0.000 1.137 131 R CA 1.483 57.555 56.100 -0.047 0.000 0.943 131 R CB -0.564 29.740 30.300 0.008 0.000 0.850 131 R HN 0.537 nan 8.270 nan 0.000 0.433 132 A N 0.958 123.749 122.820 -0.048 0.000 1.933 132 A HA -0.131 4.189 4.320 0.001 0.000 0.218 132 A C 2.169 179.719 177.584 -0.056 0.000 1.175 132 A CA 1.225 53.237 52.037 -0.042 0.000 0.628 132 A CB -0.448 18.532 19.000 -0.032 0.000 0.814 132 A HN 0.201 nan 8.150 nan 0.000 0.444 133 I N -0.395 120.129 120.570 -0.077 0.000 2.202 133 I HA -0.244 3.927 4.170 0.001 0.000 0.242 133 I C 2.363 178.428 176.117 -0.086 0.000 1.091 133 I CA 1.078 62.323 61.300 -0.092 0.000 1.368 133 I CB -0.323 37.609 38.000 -0.114 0.000 1.058 133 I HN 0.282 nan 8.210 nan 0.000 0.410 134 L N 0.018 121.189 121.223 -0.086 0.000 2.046 134 L HA -0.209 4.132 4.340 0.001 0.000 0.208 134 L C 2.794 179.634 176.870 -0.050 0.000 1.077 134 L CA 1.315 56.115 54.840 -0.067 0.000 0.747 134 L CB -0.617 41.407 42.059 -0.058 0.000 0.896 134 L HN 0.184 nan 8.230 nan 0.000 0.432 135 R N -0.102 120.372 120.500 -0.043 0.000 2.083 135 R HA -0.178 4.163 4.340 0.001 0.000 0.237 135 R C 2.376 178.653 176.300 -0.038 0.000 1.137 135 R CA 1.633 57.713 56.100 -0.034 0.000 0.951 135 R CB -0.440 29.843 30.300 -0.028 0.000 0.851 135 R HN 0.375 nan 8.270 nan 0.000 0.434 136 A N 0.513 123.305 122.820 -0.046 0.000 1.930 136 A HA -0.037 4.283 4.320 0.001 0.000 0.217 136 A C 2.206 179.757 177.584 -0.056 0.000 1.175 136 A CA 1.572 53.580 52.037 -0.049 0.000 0.627 136 A CB -0.336 18.631 19.000 -0.055 0.000 0.815 136 A HN 0.427 nan 8.150 nan 0.000 0.443 137 A N -1.542 121.239 122.820 -0.065 0.000 1.975 137 A HA 0.406 4.726 4.320 0.001 0.000 0.215 137 A C 2.091 179.640 177.584 -0.058 0.000 1.170 137 A CA 1.523 53.516 52.037 -0.072 0.000 0.656 137 A CB -1.096 17.852 19.000 -0.086 0.000 0.821 137 A HN 1.870 nan 8.150 nan 0.000 0.449 138 G N -0.219 108.552 108.800 -0.048 0.000 2.596 138 G HA2 -0.378 3.582 3.960 0.001 0.000 0.304 138 G HA3 -0.378 3.582 3.960 0.001 0.000 0.304 138 G C 0.543 175.418 174.900 -0.041 0.000 1.189 138 G CA 0.622 45.698 45.100 -0.040 0.000 0.986 138 G HN 0.325 nan 8.290 nan 0.000 0.548 139 D N 2.028 122.404 120.400 -0.040 0.000 2.350 139 D HA 0.430 5.071 4.640 0.001 0.000 0.213 139 D C 1.510 177.782 176.300 -0.047 0.000 1.031 139 D CA 0.896 54.873 54.000 -0.039 0.000 0.861 139 D CB -0.012 40.768 40.800 -0.034 0.000 0.926 139 D HN 0.789 nan 8.370 nan 0.000 0.520 140 A N 2.055 124.843 122.820 -0.053 0.000 2.425 140 A HA 0.383 4.704 4.320 0.001 0.000 0.249 140 A C -2.203 175.337 177.584 -0.072 0.000 1.084 140 A CA -0.866 51.133 52.037 -0.063 0.000 0.781 140 A CB 0.063 19.023 19.000 -0.067 0.000 1.019 140 A HN -0.088 nan 8.150 nan 0.000 0.490 141 P HA 0.315 nan 4.420 nan 0.000 0.272 141 P C -0.795 176.445 177.300 -0.099 0.000 1.230 141 P CA -0.187 62.862 63.100 -0.084 0.000 0.788 141 P CB 0.661 32.307 31.700 -0.090 0.000 0.949 142 V N 2.714 122.567 119.914 -0.101 0.000 2.495 142 V HA 0.317 4.438 4.120 0.001 0.000 0.298 142 V C -0.189 175.838 176.094 -0.112 0.000 1.031 142 V CA -0.604 61.624 62.300 -0.120 0.000 0.871 142 V CB 2.236 33.987 31.823 -0.119 0.000 0.988 142 V HN 0.195 nan 8.190 nan 0.000 0.432 143 V N 6.393 126.228 119.914 -0.131 0.000 2.409 143 V HA 0.469 4.590 4.120 0.001 0.000 0.291 143 V C -0.139 175.873 176.094 -0.136 0.000 1.020 143 V CA -0.521 61.728 62.300 -0.086 0.000 0.848 143 V CB 1.672 33.473 31.823 -0.037 0.000 0.990 143 V HN 0.620 nan 8.190 nan 0.000 0.430 144 L N 5.682 126.844 121.223 -0.100 0.000 2.350 144 L HA 0.628 4.969 4.340 0.001 0.000 0.275 144 L C -0.423 176.373 176.870 -0.123 0.000 1.099 144 L CA -0.339 54.419 54.840 -0.137 0.000 0.808 144 L CB 1.370 43.371 42.059 -0.095 0.000 1.149 144 L HN 0.497 nan 8.230 nan 0.000 0.442 145 L N 1.906 123.029 121.223 -0.167 0.000 2.436 145 L HA 0.889 5.229 4.340 0.001 0.000 0.268 145 L C -0.556 176.301 176.870 -0.021 0.000 0.974 145 L CA -0.036 54.744 54.840 -0.100 0.000 0.826 145 L CB 1.963 43.957 42.059 -0.108 0.000 1.291 145 L HN 0.652 nan 8.230 nan 0.000 0.406 146 G N 1.667 110.516 108.800 0.082 0.000 2.690 146 G HA2 0.325 4.286 3.960 0.001 0.000 0.293 146 G HA3 0.325 4.286 3.960 0.001 0.000 0.293 146 G C -2.313 172.746 174.900 0.266 0.000 1.399 146 G CA -0.457 44.778 45.100 0.226 0.000 0.890 146 G HN 0.761 nan 8.290 nan 0.000 0.485 147 H N 0.910 120.102 119.070 0.204 0.000 2.489 147 H HA 0.555 5.112 4.556 0.001 0.000 0.343 147 H C 0.760 176.164 175.328 0.126 0.000 1.086 147 H CA 0.355 56.484 56.048 0.134 0.000 1.198 147 H CB 1.672 31.506 29.762 0.121 0.000 1.490 147 H HN 1.430 nan 8.280 nan 0.000 0.504 148 A N 3.419 126.152 122.820 -0.146 0.000 5.277 148 A HA -0.351 3.969 4.320 0.001 0.000 0.304 148 A C 1.938 179.586 177.584 0.107 0.000 1.976 148 A CA 1.493 53.509 52.037 -0.036 0.000 0.715 148 A CB -2.207 16.633 19.000 -0.267 0.000 1.275 148 A HN 1.046 nan 8.150 nan 0.000 0.367 149 G N -1.151 107.715 108.800 0.111 0.000 2.450 149 G HA2 0.144 4.105 3.960 0.001 0.000 0.220 149 G HA3 0.144 4.105 3.960 0.001 0.000 0.220 149 G C 1.781 176.750 174.900 0.115 0.000 1.130 149 G CA 2.000 47.183 45.100 0.138 0.000 0.760 149 G HN 2.033 nan 8.290 nan 0.000 0.557 150 G N 0.951 109.801 108.800 0.084 0.000 2.432 150 G HA2 0.067 4.028 3.960 0.001 0.000 0.219 150 G HA3 0.067 4.028 3.960 0.001 0.000 0.219 150 G C 1.991 176.962 174.900 0.118 0.000 1.135 150 G CA 1.428 46.592 45.100 0.106 0.000 0.767 150 G HN 0.625 nan 8.290 nan 0.000 0.550 151 A N 0.844 123.728 122.820 0.108 0.000 1.877 151 A HA 0.070 4.391 4.320 0.001 0.000 0.216 151 A C 2.426 180.035 177.584 0.043 0.000 1.186 151 A CA 1.276 53.339 52.037 0.044 0.000 0.620 151 A CB -0.440 18.571 19.000 0.019 0.000 0.822 151 A HN 0.345 nan 8.150 nan 0.000 0.443 152 L N -0.727 120.577 121.223 0.135 0.000 2.012 152 L HA -0.225 4.116 4.340 0.001 0.000 0.210 152 L C 2.599 179.602 176.870 0.221 0.000 1.073 152 L CA 1.325 56.300 54.840 0.226 0.000 0.748 152 L CB -0.734 41.480 42.059 0.258 0.000 0.891 152 L HN 0.364 nan 8.230 nan 0.000 0.431 153 L N -0.346 120.980 121.223 0.171 0.000 2.083 153 L HA -0.189 4.152 4.340 0.001 0.000 0.209 153 L C 2.898 179.837 176.870 0.115 0.000 1.083 153 L CA 1.065 55.997 54.840 0.154 0.000 0.752 153 L CB -0.674 41.452 42.059 0.112 0.000 0.899 153 L HN 0.247 nan 8.230 nan 0.000 0.433 154 A N -0.843 122.026 122.820 0.083 0.000 1.902 154 A HA -0.285 4.036 4.320 0.001 0.000 0.217 154 A C 2.317 179.924 177.584 0.039 0.000 1.181 154 A CA 1.809 53.865 52.037 0.033 0.000 0.623 154 A CB -0.901 18.095 19.000 -0.006 0.000 0.818 154 A HN 0.529 nan 8.150 nan 0.000 0.443 155 H N -0.310 118.761 119.070 0.002 0.000 2.357 155 H HA -0.086 4.471 4.556 0.001 0.000 0.301 155 H C 1.708 177.136 175.328 0.166 0.000 1.082 155 H CA 1.706 57.791 56.048 0.062 0.000 1.342 155 H CB 0.017 29.839 29.762 0.099 0.000 1.389 155 H HN 0.401 nan 8.280 nan 0.000 0.511 156 E N 0.895 121.172 120.200 0.129 0.000 2.110 156 E HA -0.134 4.217 4.350 0.001 0.000 0.193 156 E C 2.493 179.142 176.600 0.081 0.000 0.988 156 E CA 0.425 56.896 56.400 0.117 0.000 0.804 156 E CB -0.542 29.274 29.700 0.192 0.000 0.745 156 E HN 0.359 nan 8.360 nan 0.000 0.458 157 L N 1.082 122.339 121.223 0.057 0.000 2.017 157 L HA -0.092 4.248 4.340 0.001 0.000 0.208 157 L C 2.218 179.082 176.870 -0.010 0.000 1.073 157 L CA 2.115 56.973 54.840 0.029 0.000 0.745 157 L CB -1.031 41.034 42.059 0.010 0.000 0.894 157 L HN 0.061 nan 8.230 nan 0.000 0.432 158 A N -0.881 121.910 122.820 -0.048 0.000 1.892 158 A HA -0.329 3.992 4.320 0.001 0.000 0.218 158 A C 2.346 179.903 177.584 -0.045 0.000 1.188 158 A CA 2.218 54.218 52.037 -0.062 0.000 0.631 158 A CB -1.346 17.610 19.000 -0.073 0.000 0.822 158 A HN 0.569 nan 8.150 nan 0.000 0.447 159 F N 0.235 120.058 119.950 -0.211 0.000 2.134 159 F HA -0.160 4.368 4.527 0.001 0.000 0.299 159 F C 2.346 178.129 175.800 -0.029 0.000 1.097 159 F CA 2.149 60.075 58.000 -0.124 0.000 1.264 159 F CB -0.096 38.818 39.000 -0.144 0.000 1.001 159 F HN 0.193 nan 8.300 nan 0.000 0.479 160 R N 0.770 121.316 120.500 0.076 0.000 2.081 160 R HA -0.110 4.231 4.340 0.001 0.000 0.235 160 R C 2.152 178.486 176.300 0.057 0.000 1.131 160 R CA 1.704 57.840 56.100 0.061 0.000 0.960 160 R CB -0.968 29.416 30.300 0.141 0.000 0.856 160 R HN 0.456 nan 8.270 nan 0.000 0.436 161 L N 0.099 121.326 121.223 0.007 0.000 2.012 161 L HA -0.200 4.140 4.340 0.001 0.000 0.210 161 L C 2.532 179.396 176.870 -0.010 0.000 1.073 161 L CA 2.090 56.931 54.840 0.002 0.000 0.748 161 L CB -0.489 41.526 42.059 -0.073 0.000 0.891 161 L HN 0.402 nan 8.230 nan 0.000 0.431 162 E N -0.094 120.036 120.200 -0.116 0.000 2.047 162 E HA -0.281 4.070 4.350 0.001 0.000 0.191 162 E C 2.302 178.766 176.600 -0.226 0.000 0.987 162 E CA 1.129 57.429 56.400 -0.166 0.000 0.799 162 E CB 0.095 29.671 29.700 -0.206 0.000 0.752 162 E HN 0.145 nan 8.360 nan 0.000 0.449 163 R N 0.067 120.333 120.500 -0.390 0.000 2.062 163 R HA -0.004 4.337 4.340 0.001 0.000 0.231 163 R C 1.715 177.899 176.300 -0.193 0.000 1.136 163 R CA 1.915 57.791 56.100 -0.373 0.000 0.948 163 R CB -0.325 29.633 30.300 -0.571 0.000 0.845 163 R HN 0.201 nan 8.270 nan 0.000 0.430 164 A N -1.815 120.919 122.820 -0.142 0.000 2.382 164 A HA 0.178 4.498 4.320 0.001 0.000 0.228 164 A C 0.564 177.908 177.584 -0.400 0.000 1.217 164 A CA 0.061 51.967 52.037 -0.218 0.000 0.923 164 A CB 0.063 18.940 19.000 -0.204 0.000 0.979 164 A HN 0.437 nan 8.150 nan 0.000 0.515 165 H N -1.054 117.970 119.070 -0.077 0.000 2.916 165 H HA 0.224 4.780 4.556 0.001 0.000 0.262 165 H C 1.345 176.636 175.328 -0.061 0.000 1.178 165 H CA 0.187 56.200 56.048 -0.058 0.000 1.090 165 H CB 0.417 30.149 29.762 -0.050 0.000 1.657 165 H HN 0.533 nan 8.280 nan 0.000 0.601 166 G N 1.952 110.749 108.800 -0.004 0.000 2.361 166 G HA2 -0.256 3.705 3.960 0.001 0.000 0.294 166 G HA3 -0.256 3.705 3.960 0.001 0.000 0.294 166 G C 0.367 175.258 174.900 -0.015 0.000 1.004 166 G CA 0.617 45.702 45.100 -0.024 0.000 0.870 166 G HN 0.598 nan 8.290 nan 0.000 0.510 167 A N 0.116 122.932 122.820 -0.008 0.000 3.266 167 A HA 0.708 5.029 4.320 0.001 0.000 0.310 167 A C -1.932 175.630 177.584 -0.037 0.000 1.066 167 A CA -0.805 51.220 52.037 -0.019 0.000 0.839 167 A CB 1.526 20.521 19.000 -0.009 0.000 1.192 167 A HN 0.224 nan 8.150 nan 0.000 0.496 168 P HA 0.313 nan 4.420 nan 0.000 0.268 168 P C -2.682 174.593 177.300 -0.042 0.000 1.205 168 P CA -0.670 62.403 63.100 -0.045 0.000 0.771 168 P CB 0.194 31.874 31.700 -0.034 0.000 0.858 169 P HA 0.105 nan 4.420 nan 0.000 0.272 169 P C 0.717 177.994 177.300 -0.039 0.000 1.240 169 P CA -0.189 62.883 63.100 -0.047 0.000 0.791 169 P CB 0.251 31.925 31.700 -0.043 0.000 0.978 170 A N 0.728 123.513 122.820 -0.058 0.000 2.066 170 A HA 0.356 4.676 4.320 0.001 0.000 0.218 170 A C 1.035 178.580 177.584 -0.064 0.000 1.157 170 A CA 1.656 53.647 52.037 -0.078 0.000 0.670 170 A CB -0.987 17.945 19.000 -0.114 0.000 0.804 170 A HN 0.707 nan 8.150 nan 0.000 0.453 171 G N -1.832 106.975 108.800 0.011 0.000 2.466 171 G HA2 0.497 4.458 3.960 0.001 0.000 0.291 171 G HA3 0.497 4.458 3.960 0.001 0.000 0.291 171 G C -1.505 173.500 174.900 0.175 0.000 1.460 171 G CA -0.656 44.549 45.100 0.176 0.000 0.791 171 G HN 0.280 nan 8.290 nan 0.000 0.505 172 I N 0.123 120.816 120.570 0.205 0.000 2.534 172 I HA 0.462 4.632 4.170 0.001 0.000 0.288 172 I C -0.542 175.482 176.117 -0.156 0.000 1.077 172 I CA -1.178 60.125 61.300 0.005 0.000 1.051 172 I CB 2.418 40.389 38.000 -0.049 0.000 1.234 172 I HN 0.216 nan 8.210 nan 0.000 0.425 173 V N 6.962 126.780 119.914 -0.162 0.000 2.347 173 V HA 0.396 4.517 4.120 0.001 0.000 0.280 173 V C -0.041 175.927 176.094 -0.209 0.000 1.021 173 V CA -0.426 61.723 62.300 -0.252 0.000 0.847 173 V CB 1.367 33.120 31.823 -0.117 0.000 0.990 173 V HN 0.467 nan 8.190 nan 0.000 0.444 174 L N 5.922 126.967 121.223 -0.297 0.000 2.277 174 L HA 0.496 4.837 4.340 0.001 0.000 0.284 174 L C -0.412 176.377 176.870 -0.134 0.000 1.028 174 L CA -0.602 54.077 54.840 -0.268 0.000 0.835 174 L CB 1.553 43.287 42.059 -0.542 0.000 1.215 174 L HN 0.352 nan 8.230 nan 0.000 0.425 175 V N 2.572 122.492 119.914 0.009 0.000 2.334 175 V HA 0.128 4.248 4.120 0.001 0.000 0.267 175 V C -0.013 176.211 176.094 0.216 0.000 1.040 175 V CA -0.178 62.186 62.300 0.106 0.000 0.866 175 V CB 0.659 32.581 31.823 0.164 0.000 1.019 175 V HN 0.814 nan 8.190 nan 0.000 0.468 176 D N 3.606 124.091 120.400 0.141 0.000 2.705 176 D HA -0.110 4.531 4.640 0.001 0.000 0.240 176 D C -2.275 174.133 176.300 0.180 0.000 1.137 176 D CA 0.420 54.541 54.000 0.201 0.000 0.677 176 D CB -0.089 40.975 40.800 0.440 0.000 1.049 176 D HN 0.490 nan 8.370 nan 0.000 0.427 177 P HA 0.172 nan 4.420 nan 0.000 0.279 177 P C -0.751 176.542 177.300 -0.011 0.000 1.239 177 P CA -0.168 62.996 63.100 0.108 0.000 0.789 177 P CB 0.420 32.182 31.700 0.103 0.000 0.933 178 Y N 3.487 123.909 120.300 0.205 0.000 2.787 178 Y HA 0.285 4.836 4.550 0.001 0.000 0.352 178 Y C -1.819 174.192 175.900 0.185 0.000 1.027 178 Y CA -2.151 56.049 58.100 0.166 0.000 1.219 178 Y CB 1.214 39.723 38.460 0.081 0.000 1.110 178 Y HN 0.301 nan 8.280 nan 0.000 0.614 179 P HA 0.189 nan 4.420 nan 0.000 0.276 179 P C -2.729 174.692 177.300 0.201 0.000 1.244 179 P CA -1.956 61.279 63.100 0.225 0.000 0.801 179 P CB 0.699 32.432 31.700 0.055 0.000 1.006 180 P HA -0.012 nan 4.420 nan 0.000 0.261 180 P C 1.104 178.450 177.300 0.076 0.000 1.173 180 P CA 1.701 64.856 63.100 0.092 0.000 0.760 180 P CB -0.356 31.379 31.700 0.059 0.000 0.783 181 G N 2.330 111.126 108.800 -0.008 0.000 2.217 181 G HA2 -0.234 3.727 3.960 0.001 0.000 0.246 181 G HA3 -0.234 3.727 3.960 0.001 0.000 0.246 181 G C 0.551 175.181 174.900 -0.450 0.000 0.990 181 G CA -0.174 44.811 45.100 -0.192 0.000 0.627 181 G HN 0.721 nan 8.290 nan 0.000 0.522 182 H N -0.009 119.055 119.070 -0.009 0.000 2.865 182 H HA 0.164 4.721 4.556 0.001 0.000 0.247 182 H C 1.698 177.106 175.328 0.133 0.000 1.181 182 H CA 0.553 56.602 56.048 0.003 0.000 0.975 182 H CB 0.375 30.111 29.762 -0.044 0.000 1.899 182 H HN 0.734 nan 8.280 nan 0.000 0.651 183 Q N 0.238 120.136 119.800 0.164 0.000 2.247 183 Q HA 0.113 4.454 4.340 0.001 0.000 0.204 183 Q C 1.146 177.128 176.000 -0.029 0.000 0.872 183 Q CA -0.054 55.828 55.803 0.132 0.000 0.951 183 Q CB 0.688 29.498 28.738 0.119 0.000 1.099 183 Q HN 0.296 nan 8.270 nan 0.000 0.501 184 E N 1.882 122.076 120.200 -0.010 0.000 2.086 184 E HA -0.188 4.163 4.350 0.001 0.000 0.200 184 E C -0.789 175.719 176.600 -0.152 0.000 1.012 184 E CA 1.730 58.117 56.400 -0.021 0.000 0.812 184 E CB -0.401 29.352 29.700 0.088 0.000 0.743 184 E HN 0.361 nan 8.360 nan 0.000 0.453 185 P HA -0.128 nan 4.420 nan 0.000 0.217 185 P C 1.309 177.974 177.300 -1.057 0.000 1.150 185 P CA 0.893 63.383 63.100 -1.017 0.000 0.832 185 P CB 0.022 30.930 31.700 -1.321 0.000 0.787 186 I N -0.290 119.804 120.570 -0.793 0.000 2.439 186 I HA -0.151 4.019 4.170 0.001 0.000 0.251 186 I C 1.984 177.922 176.117 -0.299 0.000 1.139 186 I CA 1.389 62.335 61.300 -0.590 0.000 1.438 186 I CB -0.727 36.896 38.000 -0.627 0.000 1.085 186 I HN -0.071 nan 8.210 nan 0.000 0.427 187 E N -0.618 119.449 120.200 -0.222 0.000 2.047 187 E HA -0.159 4.192 4.350 0.001 0.000 0.191 187 E C 2.283 178.834 176.600 -0.081 0.000 0.987 187 E CA 1.400 57.743 56.400 -0.095 0.000 0.799 187 E CB -0.184 29.492 29.700 -0.041 0.000 0.752 187 E HN 0.271 nan 8.360 nan 0.000 0.449 188 V N 0.575 120.402 119.914 -0.145 0.000 2.490 188 V HA -0.190 3.931 4.120 0.001 0.000 0.250 188 V C 1.252 177.360 176.094 0.023 0.000 1.061 188 V CA 1.173 63.418 62.300 -0.090 0.000 1.064 188 V CB -0.338 31.422 31.823 -0.105 0.000 0.670 188 V HN 0.425 nan 8.190 nan 0.000 0.461 189 W N 0.267 121.522 121.300 -0.076 0.000 3.400 189 W HA 0.250 4.911 4.660 0.001 0.000 0.347 189 W C 2.314 178.730 176.519 -0.172 0.000 1.218 189 W CA 0.178 57.446 57.345 -0.128 0.000 1.837 189 W CB -1.298 28.035 29.460 -0.211 0.000 1.067 189 W HN 0.473 nan 8.180 nan 0.000 0.701 190 S N 0.224 115.919 115.700 -0.009 0.000 2.399 190 S HA -0.251 4.220 4.470 0.001 0.000 0.231 190 S C 1.964 176.466 174.600 -0.164 0.000 1.022 190 S CA 1.121 59.182 58.200 -0.231 0.000 0.983 190 S CB -0.382 62.699 63.200 -0.198 0.000 0.803 190 S HN 0.344 nan 8.310 nan 0.000 0.480 191 R N 1.122 121.636 120.500 0.023 0.000 2.083 191 R HA -0.160 4.181 4.340 0.001 0.000 0.237 191 R C 2.467 178.809 176.300 0.070 0.000 1.137 191 R CA 1.916 58.058 56.100 0.070 0.000 0.951 191 R CB -0.383 29.960 30.300 0.072 0.000 0.851 191 R HN 0.466 nan 8.270 nan 0.000 0.434 192 Q N 0.388 120.228 119.800 0.067 0.000 2.124 192 Q HA -0.115 4.226 4.340 0.001 0.000 0.202 192 Q C 2.149 178.281 176.000 0.221 0.000 0.977 192 Q CA 1.597 57.462 55.803 0.104 0.000 0.850 192 Q CB -0.132 28.616 28.738 0.016 0.000 0.901 192 Q HN 0.370 nan 8.270 nan 0.000 0.429 193 L N -0.627 120.677 121.223 0.134 0.000 2.017 193 L HA -0.157 4.183 4.340 0.001 0.000 0.208 193 L C 2.330 179.359 176.870 0.265 0.000 1.073 193 L CA 1.330 56.312 54.840 0.238 0.000 0.745 193 L CB -0.991 41.013 42.059 -0.091 0.000 0.894 193 L HN 0.405 nan 8.230 nan 0.000 0.432 194 G N -0.582 108.341 108.800 0.205 0.000 2.418 194 G HA2 -0.234 3.726 3.960 0.001 0.000 0.217 194 G HA3 -0.234 3.726 3.960 0.001 0.000 0.217 194 G C 1.425 176.489 174.900 0.272 0.000 1.158 194 G CA 0.579 45.915 45.100 0.394 0.000 0.771 194 G HN 0.410 nan 8.290 nan 0.000 0.545 195 E N 0.117 120.436 120.200 0.197 0.000 2.110 195 E HA -0.043 4.307 4.350 0.001 0.000 0.193 195 E C 2.756 179.444 176.600 0.148 0.000 0.988 195 E CA 0.538 57.037 56.400 0.166 0.000 0.804 195 E CB -0.281 29.475 29.700 0.093 0.000 0.745 195 E HN 0.398 nan 8.360 nan 0.000 0.458 196 G N 1.293 110.164 108.800 0.118 0.000 2.422 196 G HA2 -0.242 3.719 3.960 0.001 0.000 0.218 196 G HA3 -0.242 3.719 3.960 0.001 0.000 0.218 196 G C 1.568 176.391 174.900 -0.129 0.000 1.146 196 G CA 0.465 45.495 45.100 -0.117 0.000 0.769 196 G HN 0.089 nan 8.290 nan 0.000 0.547 197 L N -0.897 120.329 121.223 0.005 0.000 2.017 197 L HA -0.006 4.335 4.340 0.001 0.000 0.208 197 L C 2.726 179.518 176.870 -0.129 0.000 1.073 197 L CA 0.980 55.794 54.840 -0.044 0.000 0.745 197 L CB -0.451 41.647 42.059 0.066 0.000 0.894 197 L HN 0.162 nan 8.230 nan 0.000 0.432 198 F N -0.147 119.817 119.950 0.025 0.000 2.134 198 F HA -0.197 4.331 4.527 0.001 0.000 0.299 198 F C 2.613 178.395 175.800 -0.029 0.000 1.097 198 F CA 1.143 59.143 58.000 -0.001 0.000 1.264 198 F CB -0.595 38.385 39.000 -0.034 0.000 1.001 198 F HN 0.016 nan 8.300 nan 0.000 0.479 199 A N 0.040 122.926 122.820 0.111 0.000 1.933 199 A HA -0.075 4.245 4.320 0.001 0.000 0.218 199 A C 2.395 179.957 177.584 -0.037 0.000 1.175 199 A CA 1.698 53.748 52.037 0.022 0.000 0.628 199 A CB -1.503 17.488 19.000 -0.016 0.000 0.814 199 A HN 0.384 nan 8.150 nan 0.000 0.444 200 G N -0.537 108.212 108.800 -0.085 0.000 2.920 200 G HA2 0.152 4.113 3.960 0.001 0.000 0.208 200 G HA3 0.152 4.113 3.960 0.001 0.000 0.208 200 G C 0.289 175.123 174.900 -0.108 0.000 1.159 200 G CA -0.248 44.778 45.100 -0.124 0.000 0.784 200 G HN 0.612 nan 8.290 nan 0.000 0.535 201 E N 0.196 120.356 120.200 -0.066 0.000 2.351 201 E HA 0.153 4.504 4.350 0.001 0.000 0.266 201 E C 0.759 177.324 176.600 -0.058 0.000 1.031 201 E CA -0.204 56.164 56.400 -0.053 0.000 0.911 201 E CB 0.963 30.663 29.700 -0.001 0.000 0.986 201 E HN 0.227 nan 8.360 nan 0.000 0.446 202 L N 2.902 124.077 121.223 -0.081 0.000 2.554 202 L HA 0.123 4.464 4.340 0.001 0.000 0.225 202 L C 0.658 177.513 176.870 -0.026 0.000 1.104 202 L CA 0.298 55.091 54.840 -0.077 0.000 0.866 202 L CB -0.204 41.770 42.059 -0.142 0.000 1.047 202 L HN 0.553 nan 8.230 nan 0.000 0.468 203 E N -1.607 118.587 120.200 -0.010 0.000 2.416 203 E HA 0.392 4.743 4.350 0.001 0.000 0.280 203 E C -2.899 173.717 176.600 0.026 0.000 1.055 203 E CA -2.270 54.139 56.400 0.016 0.000 0.825 203 E CB 0.909 30.623 29.700 0.022 0.000 1.312 203 E HN -0.300 nan 8.360 nan 0.000 0.452 204 P HA 0.012 nan 4.420 nan 0.000 0.263 204 P C -0.473 176.858 177.300 0.052 0.000 1.195 204 P CA 0.432 63.574 63.100 0.069 0.000 0.762 204 P CB 0.299 32.049 31.700 0.082 0.000 0.799 205 M N 2.248 121.867 119.600 0.033 0.000 2.327 205 M HA -0.004 4.477 4.480 0.001 0.000 0.353 205 M C 0.890 177.221 176.300 0.052 0.000 1.539 205 M CA 0.521 55.832 55.300 0.017 0.000 1.039 205 M CB -0.184 32.392 32.600 -0.039 0.000 1.967 205 M HN 0.394 nan 8.290 nan 0.000 0.459 206 S N 1.684 117.410 115.700 0.043 0.000 2.585 206 S HA 0.080 4.551 4.470 0.001 0.000 0.273 206 S C 0.489 175.107 174.600 0.031 0.000 1.339 206 S CA -0.772 57.455 58.200 0.046 0.000 1.028 206 S CB 0.951 64.171 63.200 0.034 0.000 0.906 206 S HN 0.648 nan 8.310 nan 0.000 0.528 207 D N 2.088 122.526 120.400 0.064 0.000 2.149 207 D HA -0.039 4.602 4.640 0.001 0.000 0.198 207 D C 2.185 178.412 176.300 -0.123 0.000 0.990 207 D CA 1.781 55.806 54.000 0.042 0.000 0.839 207 D CB -0.734 40.188 40.800 0.203 0.000 0.948 207 D HN 0.733 nan 8.370 nan 0.000 0.460 208 A N 0.691 123.463 122.820 -0.080 0.000 1.908 208 A HA -0.198 4.123 4.320 0.001 0.000 0.218 208 A C 2.157 179.620 177.584 -0.201 0.000 1.181 208 A CA 1.370 53.330 52.037 -0.129 0.000 0.627 208 A CB -0.376 18.584 19.000 -0.066 0.000 0.818 208 A HN 0.139 nan 8.150 nan 0.000 0.445 209 R N -0.797 119.610 120.500 -0.155 0.000 2.115 209 R HA 0.097 4.438 4.340 0.001 0.000 0.226 209 R C 2.019 178.191 176.300 -0.213 0.000 1.100 209 R CA 0.997 56.973 56.100 -0.207 0.000 0.980 209 R CB -0.420 29.881 30.300 0.001 0.000 0.875 209 R HN 0.488 nan 8.270 nan 0.000 0.445 210 L N 0.632 121.746 121.223 -0.182 0.000 2.046 210 L HA -0.198 4.143 4.340 0.001 0.000 0.208 210 L C 2.256 178.929 176.870 -0.330 0.000 1.077 210 L CA 1.273 55.969 54.840 -0.239 0.000 0.747 210 L CB -0.362 41.583 42.059 -0.191 0.000 0.896 210 L HN 0.186 nan 8.230 nan 0.000 0.432 211 L N -0.756 120.229 121.223 -0.398 0.000 2.093 211 L HA -0.169 4.172 4.340 0.001 0.000 0.208 211 L C 2.864 179.527 176.870 -0.346 0.000 1.085 211 L CA 1.032 55.616 54.840 -0.427 0.000 0.755 211 L CB -0.742 41.045 42.059 -0.452 0.000 0.904 211 L HN 0.225 nan 8.230 nan 0.000 0.435 212 A N -0.107 122.494 122.820 -0.364 0.000 1.883 212 A HA -0.295 4.025 4.320 0.001 0.000 0.217 212 A C 2.363 179.872 177.584 -0.125 0.000 1.186 212 A CA 2.114 53.927 52.037 -0.373 0.000 0.624 212 A CB -0.586 17.875 19.000 -0.899 0.000 0.822 212 A HN 0.430 nan 8.150 nan 0.000 0.444 213 M N -0.286 119.252 119.600 -0.104 0.000 2.108 213 M HA -0.128 4.353 4.480 0.001 0.000 0.261 213 M C 2.058 178.345 176.300 -0.022 0.000 1.066 213 M CA 2.048 57.392 55.300 0.073 0.000 1.107 213 M CB -0.460 32.157 32.600 0.028 0.000 1.356 213 M HN 0.407 nan 8.290 nan 0.000 0.406 214 G N -0.137 108.561 108.800 -0.171 0.000 2.418 214 G HA2 -0.248 3.712 3.960 0.001 0.000 0.217 214 G HA3 -0.248 3.712 3.960 0.001 0.000 0.217 214 G C 1.560 176.307 174.900 -0.255 0.000 1.158 214 G CA 0.967 45.939 45.100 -0.213 0.000 0.771 214 G HN 0.499 nan 8.290 nan 0.000 0.545 215 R N -0.930 119.356 120.500 -0.357 0.000 2.073 215 R HA -0.076 4.265 4.340 0.001 0.000 0.234 215 R C 2.311 178.035 176.300 -0.959 0.000 1.134 215 R CA 1.356 57.057 56.100 -0.665 0.000 0.952 215 R CB -0.424 29.446 30.300 -0.717 0.000 0.850 215 R HN 0.469 nan 8.270 nan 0.000 0.433 216 Y N 0.011 120.010 120.300 -0.501 0.000 2.242 216 Y HA -0.131 4.420 4.550 0.001 0.000 0.291 216 Y C 2.411 178.278 175.900 -0.054 0.000 1.137 216 Y CA 1.193 59.167 58.100 -0.210 0.000 1.181 216 Y CB -0.291 38.222 38.460 0.089 0.000 0.989 216 Y HN 0.251 nan 8.280 nan 0.000 0.527 217 A N 0.287 123.163 122.820 0.094 0.000 1.892 217 A HA -0.305 4.016 4.320 0.001 0.000 0.218 217 A C 2.155 179.774 177.584 0.059 0.000 1.188 217 A CA 2.259 54.354 52.037 0.097 0.000 0.631 217 A CB -0.690 18.353 19.000 0.070 0.000 0.822 217 A HN 0.383 nan 8.150 nan 0.000 0.447 218 R N -1.212 119.254 120.500 -0.058 0.000 2.081 218 R HA -0.087 4.254 4.340 0.001 0.000 0.235 218 R C 1.715 178.074 176.300 0.098 0.000 1.131 218 R CA 1.642 57.721 56.100 -0.035 0.000 0.960 218 R CB -0.738 29.480 30.300 -0.136 0.000 0.856 218 R HN 0.426 nan 8.270 nan 0.000 0.436 219 F N 0.540 120.493 119.950 0.006 0.000 2.091 219 F HA -0.157 4.371 4.527 0.001 0.000 0.299 219 F C 1.955 177.796 175.800 0.069 0.000 1.103 219 F CA 1.098 59.107 58.000 0.015 0.000 1.228 219 F CB -0.840 38.165 39.000 0.009 0.000 0.984 219 F HN 0.036 nan 8.300 nan 0.000 0.477 220 L N -1.015 120.397 121.223 0.315 0.000 2.395 220 L HA -0.007 4.333 4.340 0.001 0.000 0.218 220 L C 2.312 179.290 176.870 0.179 0.000 1.130 220 L CA 0.713 55.702 54.840 0.247 0.000 0.826 220 L CB -0.650 41.563 42.059 0.257 0.000 0.941 220 L HN 0.083 nan 8.230 nan 0.000 0.451 221 A N -0.135 122.776 122.820 0.151 0.000 2.132 221 A HA 0.262 4.583 4.320 0.001 0.000 0.213 221 A C 1.416 179.053 177.584 0.088 0.000 1.154 221 A CA 0.559 52.662 52.037 0.109 0.000 0.753 221 A CB -0.461 18.593 19.000 0.090 0.000 0.826 221 A HN 0.317 nan 8.150 nan 0.000 0.469 222 G N 0.418 109.278 108.800 0.101 0.000 2.616 222 G HA2 0.465 4.426 3.960 0.001 0.000 0.268 222 G HA3 0.465 4.426 3.960 0.001 0.000 0.268 222 G C -2.467 172.464 174.900 0.050 0.000 1.213 222 G CA -1.097 44.046 45.100 0.072 0.000 0.926 222 G HN 0.195 nan 8.290 nan 0.000 0.523 223 P HA 0.305 nan 4.420 nan 0.000 0.276 223 P C -0.583 176.715 177.300 -0.003 0.000 1.243 223 P CA -0.151 62.953 63.100 0.007 0.000 0.768 223 P CB 1.135 32.835 31.700 -0.000 0.000 0.856 224 R N 4.023 124.512 120.500 -0.018 0.000 2.873 224 R HA 0.471 4.812 4.340 0.001 0.000 0.264 224 R C -1.522 174.702 176.300 -0.125 0.000 1.026 224 R CA -1.670 54.401 56.100 -0.049 0.000 1.002 224 R CB 0.182 30.472 30.300 -0.017 0.000 1.174 224 R HN 0.358 nan 8.270 nan 0.000 0.488 225 P HA 0.255 nan 4.420 nan 0.000 0.252 225 P C 0.161 177.223 177.300 -0.396 0.000 1.211 225 P CA 0.285 63.258 63.100 -0.212 0.000 0.824 225 P CB 1.135 32.797 31.700 -0.064 0.000 1.077 226 G N -0.359 107.917 108.800 -0.873 0.000 2.335 226 G HA2 0.323 4.283 3.960 0.001 0.000 0.291 226 G HA3 0.323 4.283 3.960 0.001 0.000 0.291 226 G C -1.870 172.662 174.900 -0.613 0.000 1.261 226 G CA -0.836 43.888 45.100 -0.626 0.000 0.871 226 G HN 0.208 nan 8.290 nan 0.000 0.491 227 R N 0.240 120.722 120.500 -0.029 0.000 2.534 227 R HA 0.635 4.976 4.340 0.001 0.000 0.301 227 R C 0.102 176.741 176.300 0.565 0.000 0.961 227 R CA -0.235 56.063 56.100 0.329 0.000 0.871 227 R CB 1.697 32.124 30.300 0.212 0.000 1.170 227 R HN 0.702 nan 8.270 nan 0.000 0.446 228 S N 1.206 117.289 115.700 0.638 0.000 2.568 228 S HA -0.040 4.431 4.470 0.001 0.000 0.282 228 S C 1.186 175.966 174.600 0.300 0.000 1.338 228 S CA 0.175 58.606 58.200 0.385 0.000 1.045 228 S CB 0.742 64.060 63.200 0.197 0.000 0.873 228 S HN 0.729 nan 8.310 nan 0.000 0.516 229 S N 3.523 119.336 115.700 0.188 0.000 2.558 229 S HA 0.315 4.786 4.470 0.001 0.000 0.217 229 S C 0.730 175.408 174.600 0.130 0.000 0.975 229 S CA 0.057 58.344 58.200 0.146 0.000 0.912 229 S CB -0.370 62.887 63.200 0.095 0.000 0.776 229 S HN 0.983 nan 8.310 nan 0.000 0.526 230 A N 3.743 126.641 122.820 0.129 0.000 2.462 230 A HA 0.500 4.820 4.320 0.001 0.000 0.243 230 A C -1.962 175.718 177.584 0.160 0.000 1.076 230 A CA -1.299 50.805 52.037 0.111 0.000 0.773 230 A CB -0.327 18.725 19.000 0.088 0.000 1.010 230 A HN 0.398 nan 8.150 nan 0.000 0.493 231 P HA 0.277 nan 4.420 nan 0.000 0.271 231 P C -0.803 176.693 177.300 0.326 0.000 1.216 231 P CA -0.026 63.219 63.100 0.242 0.000 0.776 231 P CB 0.874 32.647 31.700 0.123 0.000 0.881 232 V N 4.079 124.136 119.914 0.239 0.000 2.459 232 V HA 0.238 4.359 4.120 0.001 0.000 0.295 232 V C 0.194 176.098 176.094 -0.317 0.000 1.029 232 V CA -0.792 61.473 62.300 -0.058 0.000 0.874 232 V CB 1.576 33.325 31.823 -0.123 0.000 0.985 232 V HN 0.414 nan 8.190 nan 0.000 0.438 233 L N 6.260 126.952 121.223 -0.887 0.000 2.265 233 L HA 0.595 4.936 4.340 0.001 0.000 0.289 233 L C -0.719 175.808 176.870 -0.571 0.000 1.033 233 L CA -0.226 53.980 54.840 -1.055 0.000 0.814 233 L CB 1.204 42.201 42.059 -1.769 0.000 1.203 233 L HN 0.617 nan 8.230 nan 0.000 0.423 234 L N 6.986 127.982 121.223 -0.378 0.000 2.257 234 L HA 0.527 4.867 4.340 0.001 0.000 0.290 234 L C -0.917 175.833 176.870 -0.199 0.000 1.044 234 L CA -0.012 54.671 54.840 -0.262 0.000 0.810 234 L CB 1.207 43.156 42.059 -0.184 0.000 1.193 234 L HN 0.422 nan 8.230 nan 0.000 0.425 235 V N 6.377 126.198 119.914 -0.156 0.000 2.370 235 V HA 0.569 4.690 4.120 0.001 0.000 0.283 235 V C 0.139 176.209 176.094 -0.041 0.000 1.023 235 V CA -0.629 61.619 62.300 -0.087 0.000 0.857 235 V CB 1.242 33.031 31.823 -0.055 0.000 0.985 235 V HN 0.682 nan 8.190 nan 0.000 0.443 236 R N 3.041 123.521 120.500 -0.032 0.000 2.494 236 R HA 0.750 5.091 4.340 0.001 0.000 0.305 236 R C -0.056 176.275 176.300 0.052 0.000 0.959 236 R CA -0.556 55.541 56.100 -0.005 0.000 0.864 236 R CB 2.099 32.355 30.300 -0.074 0.000 1.159 236 R HN 0.814 nan 8.270 nan 0.000 0.446 237 A N 1.504 124.413 122.820 0.148 0.000 2.466 237 A HA 0.106 4.427 4.320 0.001 0.000 0.238 237 A C 0.579 178.316 177.584 0.254 0.000 1.074 237 A CA -0.033 52.124 52.037 0.200 0.000 0.774 237 A CB 0.450 19.632 19.000 0.303 0.000 1.015 237 A HN 0.793 nan 8.150 nan 0.000 0.498 238 S N 0.069 115.899 115.700 0.217 0.000 2.502 238 S HA 0.098 4.569 4.470 0.001 0.000 0.215 238 S C 0.186 175.031 174.600 0.408 0.000 1.009 238 S CA 0.085 58.431 58.200 0.244 0.000 0.908 238 S CB 0.088 63.338 63.200 0.083 0.000 0.801 238 S HN 0.743 nan 8.310 nan 0.000 0.505 239 E N 2.309 122.673 120.200 0.273 0.000 2.199 239 E HA 0.370 4.721 4.350 0.001 0.000 0.269 239 E C -2.915 173.396 176.600 -0.482 0.000 0.899 239 E CA -2.912 53.479 56.400 -0.016 0.000 0.772 239 E CB 1.078 30.729 29.700 -0.081 0.000 1.155 239 E HN 0.049 nan 8.360 nan 0.000 0.408 240 P HA 0.039 nan 4.420 nan 0.000 0.271 240 P C 0.752 177.367 177.300 -1.142 0.000 1.216 240 P CA -0.427 61.742 63.100 -1.553 0.000 0.776 240 P CB 1.077 31.921 31.700 -1.428 0.000 0.881 241 L N 2.530 122.809 121.223 -1.574 0.000 2.141 241 L HA 0.149 4.490 4.340 0.001 0.000 0.209 241 L C 1.058 177.194 176.870 -1.222 0.000 1.094 241 L CA 2.090 56.196 54.840 -1.224 0.000 0.763 241 L CB -0.914 40.470 42.059 -1.125 0.000 0.908 241 L HN 0.631 nan 8.230 nan 0.000 0.437 242 G N -2.360 105.338 108.800 -1.836 0.000 3.021 242 G HA2 0.261 4.222 3.960 0.001 0.000 0.290 242 G HA3 0.261 4.222 3.960 0.001 0.000 0.290 242 G C -1.652 173.050 174.900 -0.331 0.000 1.291 242 G CA -0.363 44.163 45.100 -0.957 0.000 0.834 242 G HN -0.042 nan 8.290 nan 0.000 0.564 243 D N -0.490 119.955 120.400 0.075 0.000 2.382 243 D HA 0.372 5.012 4.640 0.001 0.000 0.245 243 D C -0.837 175.797 176.300 0.558 0.000 1.120 243 D CA 0.130 54.267 54.000 0.228 0.000 0.890 243 D CB 0.620 41.504 40.800 0.140 0.000 1.201 243 D HN 0.341 nan 8.370 nan 0.000 0.433 244 W N 4.584 125.986 121.300 0.170 0.000 3.544 244 W HA 0.173 4.834 4.660 0.001 0.000 0.326 244 W C -1.316 175.276 176.519 0.121 0.000 1.137 244 W CA -0.588 56.865 57.345 0.180 0.000 1.252 244 W CB 1.098 30.715 29.460 0.262 0.000 1.302 244 W HN 0.349 nan 8.180 nan 0.000 0.467 245 Q N 3.654 123.234 119.800 -0.367 0.000 2.297 245 Q HA -0.054 4.287 4.340 0.001 0.000 0.267 245 Q C 1.430 177.319 176.000 -0.185 0.000 1.006 245 Q CA 0.449 56.104 55.803 -0.246 0.000 0.896 245 Q CB 1.763 30.323 28.738 -0.297 0.000 1.186 245 Q HN 0.626 nan 8.270 nan 0.000 0.392 246 E N 3.290 123.530 120.200 0.068 0.000 2.086 246 E HA -0.298 4.053 4.350 0.001 0.000 0.200 246 E C 1.107 177.767 176.600 0.100 0.000 1.012 246 E CA 1.809 58.312 56.400 0.172 0.000 0.812 246 E CB 0.251 30.034 29.700 0.139 0.000 0.743 246 E HN 0.710 nan 8.360 nan 0.000 0.453 247 E N 0.305 120.507 120.200 0.004 0.000 2.333 247 E HA -0.197 4.154 4.350 0.001 0.000 0.198 247 E C 1.636 178.212 176.600 -0.039 0.000 1.007 247 E CA 0.745 57.138 56.400 -0.013 0.000 0.845 247 E CB -0.341 29.338 29.700 -0.036 0.000 0.766 247 E HN 0.349 nan 8.360 nan 0.000 0.507 248 R N 1.072 121.492 120.500 -0.134 0.000 2.313 248 R HA 0.171 4.512 4.340 0.001 0.000 0.199 248 R C 0.937 177.319 176.300 0.137 0.000 0.958 248 R CA 0.531 56.523 56.100 -0.180 0.000 1.047 248 R CB 0.252 30.148 30.300 -0.673 0.000 0.955 248 R HN 0.290 nan 8.270 nan 0.000 0.481 249 G N 1.322 110.285 108.800 0.273 0.000 2.526 249 G HA2 -0.227 3.734 3.960 0.001 0.000 0.250 249 G HA3 -0.227 3.734 3.960 0.001 0.000 0.250 249 G C -1.432 173.759 174.900 0.484 0.000 1.289 249 G CA -0.612 44.684 45.100 0.326 0.000 0.947 249 G HN 0.199 nan 8.290 nan 0.000 0.517 250 D N 0.947 121.469 120.400 0.203 0.000 2.348 250 D HA 0.323 4.964 4.640 0.001 0.000 0.253 250 D C 1.674 177.860 176.300 -0.190 0.000 1.161 250 D CA -0.097 53.879 54.000 -0.041 0.000 0.876 250 D CB 0.191 40.905 40.800 -0.144 0.000 1.160 250 D HN 0.567 nan 8.370 nan 0.000 0.459 251 W N 3.728 124.778 121.300 -0.416 0.000 3.139 251 W HA 0.175 4.835 4.660 0.001 0.000 0.260 251 W C 0.265 176.631 176.519 -0.254 0.000 1.312 251 W CA -0.618 56.196 57.345 -0.884 0.000 1.606 251 W CB -0.293 28.425 29.460 -1.235 0.000 1.118 251 W HN 0.091 nan 8.180 nan 0.000 0.675 252 R N 1.411 121.531 120.500 -0.633 0.000 2.738 252 R HA 0.346 4.687 4.340 0.001 0.000 0.268 252 R C 0.688 176.817 176.300 -0.285 0.000 1.062 252 R CA -0.001 55.782 56.100 -0.528 0.000 1.158 252 R CB 0.542 30.393 30.300 -0.748 0.000 1.046 252 R HN -0.055 nan 8.270 nan 0.000 0.493 253 A N 1.362 123.939 122.820 -0.405 0.000 2.507 253 A HA 0.012 4.333 4.320 0.001 0.000 0.235 253 A C -0.388 176.992 177.584 -0.340 0.000 1.070 253 A CA 0.476 52.058 52.037 -0.758 0.000 0.768 253 A CB 0.065 18.802 19.000 -0.439 0.000 1.011 253 A HN 0.835 nan 8.150 nan 0.000 0.502 254 H N -0.108 118.736 119.070 -0.378 0.000 2.894 254 H HA 0.602 5.159 4.556 0.001 0.000 0.367 254 H C -1.551 173.733 175.328 -0.073 0.000 1.144 254 H CA -0.656 55.241 56.048 -0.251 0.000 1.180 254 H CB 1.089 30.629 29.762 -0.371 0.000 1.758 254 H HN 0.786 nan 8.280 nan 0.000 0.541 255 W N 4.349 124.998 121.300 -1.085 0.000 3.256 255 W HA 0.235 4.895 4.660 0.001 0.000 0.324 255 W C -1.302 174.656 176.519 -0.935 0.000 1.196 255 W CA -0.677 56.177 57.345 -0.819 0.000 1.206 255 W CB 2.293 31.503 29.460 -0.418 0.000 1.385 255 W HN 0.657 nan 8.180 nan 0.000 0.522 256 D N 4.624 124.526 120.400 -0.829 0.000 2.390 256 D HA 0.176 4.816 4.640 0.001 0.000 0.249 256 D C 0.725 176.937 176.300 -0.147 0.000 1.144 256 D CA 0.641 54.407 54.000 -0.391 0.000 0.880 256 D CB 0.940 41.549 40.800 -0.319 0.000 1.182 256 D HN 0.407 nan 8.370 nan 0.000 0.451 257 L N 1.411 122.589 121.223 -0.074 0.000 3.895 257 L HA -0.210 4.130 4.340 0.001 0.000 0.511 257 L C -1.802 175.108 176.870 0.067 0.000 1.222 257 L CA -0.386 54.455 54.840 0.001 0.000 0.739 257 L CB -1.449 40.619 42.059 0.016 0.000 1.425 257 L HN 0.311 nan 8.230 nan 0.000 0.817 258 P HA 0.008 nan 4.420 nan 0.000 0.274 258 P C 0.878 178.235 177.300 0.096 0.000 1.237 258 P CA -0.147 63.006 63.100 0.089 0.000 0.793 258 P CB 0.586 32.283 31.700 -0.004 0.000 0.977 259 H N 0.755 119.871 119.070 0.077 0.000 2.353 259 H HA -0.010 4.546 4.556 0.001 0.000 0.300 259 H C -0.316 175.087 175.328 0.125 0.000 1.090 259 H CA 1.370 57.509 56.048 0.152 0.000 1.327 259 H CB 0.325 30.278 29.762 0.318 0.000 1.383 259 H HN 0.325 nan 8.280 nan 0.000 0.508 260 T N 1.115 115.754 114.554 0.142 0.000 2.956 260 T HA 0.428 4.778 4.350 0.001 0.000 0.312 260 T C -1.157 173.483 174.700 -0.100 0.000 1.151 260 T CA -0.636 61.487 62.100 0.038 0.000 1.024 260 T CB 2.833 71.822 68.868 0.202 0.000 1.140 260 T HN -0.042 nan 8.240 nan 0.000 0.473 261 V N 1.818 121.687 119.914 -0.076 0.000 2.495 261 V HA 0.875 4.996 4.120 0.001 0.000 0.298 261 V C -0.178 175.871 176.094 -0.074 0.000 1.031 261 V CA -0.813 61.429 62.300 -0.097 0.000 0.871 261 V CB 1.510 33.285 31.823 -0.080 0.000 0.988 261 V HN 1.113 nan 8.190 nan 0.000 0.432 262 A N 3.184 125.953 122.820 -0.086 0.000 2.343 262 A HA 0.733 5.054 4.320 0.001 0.000 0.308 262 A C -0.896 176.661 177.584 -0.046 0.000 1.092 262 A CA -0.678 51.329 52.037 -0.051 0.000 0.751 262 A CB 0.854 19.827 19.000 -0.044 0.000 1.203 262 A HN 0.755 nan 8.150 nan 0.000 0.452 263 D N 1.786 122.167 120.400 -0.031 0.000 2.198 263 D HA 0.482 5.123 4.640 0.001 0.000 0.245 263 D C -0.039 176.252 176.300 -0.015 0.000 1.079 263 D CA 0.137 54.122 54.000 -0.025 0.000 0.854 263 D CB 2.080 42.865 40.800 -0.026 0.000 1.148 263 D HN 0.546 nan 8.370 nan 0.000 0.456 264 V N -0.440 119.466 119.914 -0.012 0.000 3.001 264 V HA 0.659 4.779 4.120 0.001 0.000 0.314 264 V C -2.874 173.178 176.094 -0.070 0.000 1.099 264 V CA -2.586 59.698 62.300 -0.026 0.000 0.989 264 V CB 1.927 33.744 31.823 -0.010 0.000 1.040 264 V HN 0.208 nan 8.190 nan 0.000 0.434 265 P HA 0.529 nan 4.420 nan 0.000 0.270 265 P C 0.400 177.394 177.300 -0.511 0.000 1.223 265 P CA 1.774 64.639 63.100 -0.391 0.000 0.785 265 P CB 0.467 31.792 31.700 -0.625 0.000 0.923 266 G N 1.001 109.534 108.800 -0.445 0.000 2.655 266 G HA2 0.081 4.042 3.960 0.001 0.000 0.680 266 G HA3 0.081 4.042 3.960 0.001 0.000 0.680 266 G C -1.115 173.778 174.900 -0.011 0.000 1.302 266 G CA -0.206 44.797 45.100 -0.162 0.000 0.872 266 G HN 0.713 nan 8.290 nan 0.000 0.540 267 D N -2.353 118.067 120.400 0.033 0.000 2.567 267 D HA 0.549 5.189 4.640 0.001 0.000 0.275 267 D C 1.289 177.653 176.300 0.106 0.000 1.195 267 D CA 0.070 54.080 54.000 0.016 0.000 1.087 267 D CB 0.081 40.803 40.800 -0.130 0.000 1.165 267 D HN 0.624 nan 8.370 nan 0.000 0.609 268 H N -1.162 117.882 119.070 -0.044 0.000 2.357 268 H HA -0.135 4.422 4.556 0.001 0.000 0.296 268 H C 1.390 176.814 175.328 0.160 0.000 1.108 268 H CA 1.968 58.034 56.048 0.030 0.000 1.273 268 H CB -0.208 29.429 29.762 -0.208 0.000 1.367 268 H HN 0.418 nan 8.280 nan 0.000 0.498 269 F N -1.098 118.945 119.950 0.155 0.000 2.188 269 F HA -0.069 4.459 4.527 0.001 0.000 0.289 269 F C 2.771 178.592 175.800 0.035 0.000 1.082 269 F CA 0.846 58.898 58.000 0.087 0.000 1.282 269 F CB -0.369 38.676 39.000 0.076 0.000 1.060 269 F HN 0.255 nan 8.300 nan 0.000 0.493 270 T N -0.888 113.813 114.554 0.245 0.000 3.072 270 T HA -0.157 4.194 4.350 0.001 0.000 0.266 270 T C 1.688 176.502 174.700 0.190 0.000 1.127 270 T CA 0.873 63.085 62.100 0.187 0.000 1.107 270 T CB -0.636 68.356 68.868 0.206 0.000 0.910 270 T HN 0.420 nan 8.240 nan 0.000 0.513 271 M N -0.506 119.171 119.600 0.128 0.000 2.279 271 M HA 0.152 4.633 4.480 0.001 0.000 0.264 271 M C 1.604 177.897 176.300 -0.011 0.000 1.062 271 M CA 1.410 56.755 55.300 0.075 0.000 1.099 271 M CB -0.626 31.990 32.600 0.027 0.000 1.394 271 M HN 0.080 nan 8.290 nan 0.000 0.426 272 M N 0.234 119.779 119.600 -0.092 0.000 2.383 272 M HA 0.257 4.737 4.480 0.001 0.000 0.247 272 M C 0.785 177.047 176.300 -0.063 0.000 1.117 272 M CA 0.404 55.621 55.300 -0.138 0.000 0.995 272 M CB -0.133 32.279 32.600 -0.313 0.000 1.480 272 M HN 0.418 nan 8.290 nan 0.000 0.485 273 R N -0.552 119.929 120.500 -0.031 0.000 2.350 273 R HA 0.180 4.520 4.340 0.001 0.000 0.116 273 R C 1.035 177.282 176.300 -0.088 0.000 1.612 273 R CA -0.507 55.565 56.100 -0.047 0.000 1.379 273 R CB -0.303 29.980 30.300 -0.028 0.000 1.174 273 R HN -0.073 nan 8.270 nan 0.000 0.442 274 D N 0.911 121.227 120.400 -0.141 0.000 2.221 274 D HA -0.115 4.525 4.640 0.001 0.000 0.204 274 D C 1.011 177.055 176.300 -0.426 0.000 0.982 274 D CA 1.324 55.143 54.000 -0.302 0.000 0.857 274 D CB 0.009 40.567 40.800 -0.404 0.000 0.934 274 D HN 0.344 nan 8.370 nan 0.000 0.475 275 H N -1.069 117.984 119.070 -0.029 0.000 2.505 275 H HA 0.426 4.983 4.556 0.001 0.000 0.286 275 H C 1.636 176.934 175.328 -0.051 0.000 1.072 275 H CA 0.240 56.269 56.048 -0.032 0.000 1.141 275 H CB 0.413 30.165 29.762 -0.016 0.000 1.550 275 H HN 0.026 nan 8.280 nan 0.000 0.547 276 A N 2.303 125.118 122.820 -0.008 0.000 1.940 276 A HA -0.094 4.227 4.320 0.001 0.000 0.219 276 A C -0.222 177.311 177.584 -0.086 0.000 1.176 276 A CA 1.000 53.007 52.037 -0.050 0.000 0.631 276 A CB -1.069 17.883 19.000 -0.080 0.000 0.814 276 A HN 0.265 nan 8.150 nan 0.000 0.446 277 P HA -0.138 nan 4.420 nan 0.000 0.218 277 P C 1.652 178.911 177.300 -0.068 0.000 1.148 277 P CA 1.830 64.865 63.100 -0.108 0.000 0.822 277 P CB -0.085 31.568 31.700 -0.078 0.000 0.784 278 A N -0.777 122.037 122.820 -0.010 0.000 1.930 278 A HA -0.126 4.195 4.320 0.001 0.000 0.217 278 A C 2.287 179.872 177.584 0.001 0.000 1.175 278 A CA 1.552 53.594 52.037 0.009 0.000 0.627 278 A CB -1.602 17.423 19.000 0.042 0.000 0.815 278 A HN 0.028 nan 8.150 nan 0.000 0.443 279 V N -0.100 119.812 119.914 -0.004 0.000 2.307 279 V HA -0.234 3.887 4.120 0.001 0.000 0.245 279 V C 3.064 179.172 176.094 0.023 0.000 1.045 279 V CA 1.894 64.201 62.300 0.011 0.000 1.024 279 V CB -1.276 30.555 31.823 0.013 0.000 0.651 279 V HN 0.599 nan 8.190 nan 0.000 0.449 280 A N -0.321 122.448 122.820 -0.085 0.000 1.908 280 A HA -0.300 4.020 4.320 0.001 0.000 0.218 280 A C 2.297 179.860 177.584 -0.034 0.000 1.181 280 A CA 2.136 54.037 52.037 -0.226 0.000 0.627 280 A CB -0.574 18.016 19.000 -0.684 0.000 0.818 280 A HN 0.642 nan 8.150 nan 0.000 0.445 281 E N -0.133 120.046 120.200 -0.035 0.000 2.058 281 E HA -0.164 4.187 4.350 0.001 0.000 0.194 281 E C 2.145 178.792 176.600 0.078 0.000 0.997 281 E CA 1.182 57.594 56.400 0.020 0.000 0.801 281 E CB -0.283 29.420 29.700 0.005 0.000 0.746 281 E HN 0.534 nan 8.360 nan 0.000 0.450 282 A N 0.522 123.387 122.820 0.075 0.000 1.902 282 A HA -0.141 4.180 4.320 0.001 0.000 0.217 282 A C 2.418 180.104 177.584 0.170 0.000 1.181 282 A CA 1.540 53.634 52.037 0.095 0.000 0.623 282 A CB -0.697 18.329 19.000 0.044 0.000 0.818 282 A HN 0.233 nan 8.150 nan 0.000 0.443 283 V N 0.200 120.240 119.914 0.209 0.000 2.261 283 V HA -0.272 3.849 4.120 0.001 0.000 0.246 283 V C 2.586 178.886 176.094 0.343 0.000 1.047 283 V CA 2.016 64.507 62.300 0.319 0.000 1.015 283 V CB -0.852 31.217 31.823 0.409 0.000 0.642 283 V HN 0.573 nan 8.190 nan 0.000 0.446 284 L N -0.139 121.269 121.223 0.308 0.000 2.012 284 L HA -0.187 4.154 4.340 0.001 0.000 0.210 284 L C 2.656 179.627 176.870 0.168 0.000 1.073 284 L CA 1.834 56.816 54.840 0.236 0.000 0.748 284 L CB -0.734 41.448 42.059 0.205 0.000 0.891 284 L HN 0.311 nan 8.230 nan 0.000 0.431 285 S N -1.070 114.731 115.700 0.168 0.000 2.368 285 S HA -0.243 4.228 4.470 0.001 0.000 0.225 285 S C 1.521 176.232 174.600 0.185 0.000 1.030 285 S CA 1.529 59.817 58.200 0.146 0.000 0.999 285 S CB -0.481 62.801 63.200 0.137 0.000 0.844 285 S HN 0.548 nan 8.310 nan 0.000 0.459 286 W N 2.371 123.698 121.300 0.045 0.000 2.358 286 W HA 0.001 4.661 4.660 0.001 0.000 0.303 286 W C 1.671 178.193 176.519 0.004 0.000 1.208 286 W CA 0.868 58.234 57.345 0.036 0.000 1.274 286 W CB -0.554 28.928 29.460 0.036 0.000 1.138 286 W HN 0.182 nan 8.180 nan 0.000 0.515 287 L N 0.303 121.520 121.223 -0.010 0.000 2.042 287 L HA -0.253 4.088 4.340 0.001 0.000 0.210 287 L C 2.221 178.969 176.870 -0.204 0.000 1.076 287 L CA 1.731 56.445 54.840 -0.210 0.000 0.749 287 L CB -0.940 41.091 42.059 -0.046 0.000 0.893 287 L HN -0.099 nan 8.230 nan 0.000 0.432 288 D N 0.152 120.499 120.400 -0.087 0.000 2.117 288 D HA -0.160 4.481 4.640 0.001 0.000 0.197 288 D C 2.234 178.470 176.300 -0.105 0.000 0.987 288 D CA 1.552 55.509 54.000 -0.071 0.000 0.829 288 D CB -0.064 40.729 40.800 -0.012 0.000 0.961 288 D HN 0.313 nan 8.370 nan 0.000 0.460 289 A N 1.114 123.866 122.820 -0.112 0.000 1.902 289 A HA -0.127 4.194 4.320 0.001 0.000 0.217 289 A C 2.313 179.774 177.584 -0.206 0.000 1.181 289 A CA 1.439 53.414 52.037 -0.102 0.000 0.623 289 A CB -0.825 18.174 19.000 -0.002 0.000 0.818 289 A HN 0.439 nan 8.150 nan 0.000 0.443 290 I N -2.826 117.480 120.570 -0.441 0.000 2.761 290 I HA 0.064 4.234 4.170 0.001 0.000 0.261 290 I C 0.782 176.710 176.117 -0.315 0.000 1.198 290 I CA 0.432 61.434 61.300 -0.496 0.000 1.482 290 I CB -0.180 37.280 38.000 -0.900 0.000 1.100 290 I HN 0.219 nan 8.210 nan 0.000 0.445 291 E N 0.000 120.046 120.200 -0.256 0.000 2.725 291 E HA 0.000 4.351 4.350 0.001 0.000 0.291 291 E CA 0.000 56.298 56.400 -0.170 0.000 0.976 291 E CB 0.000 29.610 29.700 -0.149 0.000 0.812 291 E HN 0.000 nan 8.360 nan 0.000 0.440