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 3kdp_1_B DATA FIRST_RESID 18 DATA SEQUENCE NSEKKEFLGR TGGSWFKILL FYVIFYGCLA GIFIGTIQVM LLTISEFKPT DATA SEQUENCE YQDRVAPPGL TQIPQSQKTE ISFRPNDPQS YESYVVSIVR FLEKYKDLAQ DATA SEQUENCE KDDMIFEDcG NVPSELKERG EYNNERGERK VcRSRLEWLG NcSGLNDETY DATA SEQUENCE GYKDGKPcVI IKLNRVLGFK PKPPKNESLE TYPVMKYNPY VLPVHcTGKR DATA SEQUENCE DEDKEKVGTM EYFGLGGYPG FPLQYYPYYG KLLQPKYLQP LMAVQFTNLT DATA SEQUENCE MDTEIRIEcK AYGENIGYSE KDRFQGRFDV KIEVKS 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 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 175.516 175.510 0.010 0.000 1.280 18 N CA 0.000 53.052 53.050 0.004 0.000 0.885 18 N CB 0.000 38.487 38.487 0.000 0.000 1.341 19 S N -0.136 115.573 115.700 0.014 0.000 2.614 19 S HA 0.215 4.685 4.470 -0.000 0.000 0.288 19 S C 0.796 175.415 174.600 0.032 0.000 1.137 19 S CA -0.655 57.559 58.200 0.024 0.000 0.992 19 S CB 2.610 65.826 63.200 0.027 0.000 1.026 19 S HN 0.249 nan 8.310 nan 0.000 0.486 20 E N 2.630 122.854 120.200 0.041 0.000 2.110 20 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 20 E C 0.286 176.922 176.600 0.060 0.000 0.988 20 E CA 1.146 57.577 56.400 0.053 0.000 0.804 20 E CB 0.196 29.938 29.700 0.070 0.000 0.745 20 E HN 0.442 nan 8.360 nan 0.000 0.458 21 K N 0.181 120.618 120.400 0.062 0.000 2.102 21 K HA 0.220 4.540 4.320 -0.000 0.000 0.244 21 K C 0.134 176.785 176.600 0.085 0.000 1.021 21 K CA -0.101 56.230 56.287 0.073 0.000 0.913 21 K CB 1.252 33.792 32.500 0.067 0.000 1.062 21 K HN -0.076 nan 8.250 nan 0.000 0.485 22 K N -0.347 120.126 120.400 0.122 0.000 3.576 22 K HA -0.051 4.269 4.320 -0.000 0.000 0.461 22 K C -0.296 176.387 176.600 0.139 0.000 0.855 22 K CA -0.503 55.850 56.287 0.109 0.000 0.746 22 K CB 0.282 32.830 32.500 0.081 0.000 1.444 22 K HN 0.648 nan 8.250 nan 0.000 0.568 23 E N -0.178 120.055 120.200 0.056 0.000 3.995 23 E HA -0.323 4.026 4.350 -0.000 0.000 0.245 23 E C 1.296 177.852 176.600 -0.074 0.000 1.300 23 E CA 2.843 59.210 56.400 -0.055 0.000 2.077 23 E CB -1.445 28.164 29.700 -0.151 0.000 1.830 23 E HN 0.545 nan 8.360 nan 0.000 0.271 24 F N 0.926 120.879 119.950 0.005 0.000 2.549 24 F HA -0.111 4.415 4.527 -0.000 0.000 0.295 24 F C 2.358 178.159 175.800 0.002 0.000 1.124 24 F CA 0.845 58.846 58.000 0.002 0.000 1.482 24 F CB -0.218 38.783 39.000 0.002 0.000 1.108 24 F HN 0.064 nan 8.300 nan 0.000 0.602 25 L N -2.353 118.958 121.223 0.148 0.000 3.701 25 L HA 0.533 4.873 4.340 -0.000 0.000 0.182 25 L C 1.607 178.507 176.870 0.051 0.000 1.227 25 L CA 0.506 55.402 54.840 0.093 0.000 0.926 25 L CB -0.102 42.014 42.059 0.095 0.000 1.561 25 L HN -0.076 nan 8.230 nan 0.000 0.672 26 G N 0.117 108.947 108.800 0.051 0.000 2.215 26 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.187 26 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.187 26 G C -0.009 174.928 174.900 0.063 0.000 1.039 26 G CA -0.122 45.002 45.100 0.041 0.000 0.771 26 G HN 0.218 nan 8.290 nan 0.000 0.507 27 R N -2.421 118.123 120.500 0.073 0.000 4.027 27 R HA -0.228 4.112 4.340 -0.000 0.000 0.399 27 R C 1.746 178.102 176.300 0.094 0.000 0.241 27 R CA 1.134 57.294 56.100 0.099 0.000 1.278 27 R CB -1.752 28.627 30.300 0.132 0.000 1.114 27 R HN 0.483 nan 8.270 nan 0.000 0.507 28 T N -1.309 113.333 114.554 0.146 0.000 2.777 28 T HA -0.023 4.327 4.350 -0.000 0.000 0.266 28 T C 1.418 176.068 174.700 -0.084 0.000 1.040 28 T CA 1.443 63.585 62.100 0.070 0.000 1.141 28 T CB -0.126 68.840 68.868 0.163 0.000 0.868 28 T HN 0.765 nan 8.240 nan 0.000 0.444 29 G N -0.368 108.394 108.800 -0.062 0.000 2.408 29 G HA2 0.426 4.386 3.960 -0.000 0.000 0.190 29 G HA3 0.426 4.386 3.960 -0.000 0.000 0.190 29 G C 0.922 175.866 174.900 0.073 0.000 1.377 29 G CA 0.267 45.288 45.100 -0.132 0.000 0.690 29 G HN 0.914 nan 8.290 nan 0.000 1.014 30 G N 0.318 109.292 108.800 0.290 0.000 2.338 30 G HA2 0.183 4.143 3.960 -0.000 0.000 0.296 30 G HA3 0.183 4.143 3.960 -0.000 0.000 0.296 30 G C 0.319 175.366 174.900 0.246 0.000 1.040 30 G CA 1.562 46.818 45.100 0.259 0.000 1.004 30 G HN 2.120 nan 8.290 nan 0.000 0.509 31 S N -2.365 113.583 115.700 0.414 0.000 3.611 31 S HA -0.036 4.434 4.470 -0.000 0.000 0.843 31 S C 0.696 175.416 174.600 0.200 0.000 0.399 31 S CA 0.590 59.006 58.200 0.361 0.000 1.357 31 S CB -1.497 61.834 63.200 0.218 0.000 0.758 31 S HN 1.998 nan 8.310 nan 0.000 1.083 32 W N 1.364 122.693 121.300 0.049 0.000 0.476 32 W HA -0.447 4.213 4.660 -0.000 0.000 0.215 32 W C 1.198 177.765 176.519 0.080 0.000 0.914 32 W CA 1.236 58.606 57.345 0.041 0.000 0.333 32 W CB -1.905 27.582 29.460 0.046 0.000 1.907 32 W HN 0.676 nan 8.180 nan 0.000 1.273 33 F N 1.511 121.625 119.950 0.272 0.000 2.011 33 F HA -0.284 4.243 4.527 -0.000 0.000 0.296 33 F C 2.283 178.175 175.800 0.153 0.000 1.144 33 F CA 2.934 61.032 58.000 0.165 0.000 1.185 33 F CB -0.811 38.258 39.000 0.114 0.000 0.961 33 F HN -0.231 nan 8.300 nan 0.000 0.485 34 K N 0.768 121.337 120.400 0.282 0.000 1.987 34 K HA -0.199 4.121 4.320 -0.000 0.000 0.216 34 K C 1.950 178.617 176.600 0.112 0.000 1.051 34 K CA 2.413 58.797 56.287 0.162 0.000 0.942 34 K CB -1.006 31.580 32.500 0.143 0.000 0.722 34 K HN 0.373 nan 8.250 nan 0.000 0.444 35 I N 0.403 121.010 120.570 0.063 0.000 2.367 35 I HA -0.326 3.844 4.170 -0.000 0.000 0.256 35 I C 2.095 178.168 176.117 -0.073 0.000 1.132 35 I CA 1.336 62.605 61.300 -0.052 0.000 1.397 35 I CB -0.323 37.538 38.000 -0.231 0.000 1.074 35 I HN 0.151 nan 8.210 nan 0.000 0.435 36 L N -0.850 120.398 121.223 0.043 0.000 2.433 36 L HA -0.008 4.332 4.340 -0.000 0.000 0.200 36 L C 2.260 179.138 176.870 0.014 0.000 1.059 36 L CA 0.189 55.033 54.840 0.007 0.000 0.835 36 L CB -0.200 41.898 42.059 0.064 0.000 1.076 36 L HN 0.154 nan 8.230 nan 0.000 0.481 37 L N 0.122 121.288 121.223 -0.095 0.000 2.013 37 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 37 L C 1.440 178.348 176.870 0.062 0.000 1.073 37 L CA 1.931 56.691 54.840 -0.133 0.000 0.753 37 L CB -1.076 40.750 42.059 -0.389 0.000 0.890 37 L HN 0.082 nan 8.230 nan 0.000 0.432 38 F N -0.776 119.204 119.950 0.049 0.000 2.798 38 F HA 0.084 4.611 4.527 -0.000 0.000 0.324 38 F C 0.489 176.502 175.800 0.354 0.000 1.210 38 F CA 0.241 58.336 58.000 0.158 0.000 1.379 38 F CB -0.390 38.691 39.000 0.135 0.000 1.368 38 F HN 0.210 nan 8.300 nan 0.000 0.565 39 Y N -1.547 118.687 120.300 -0.111 0.000 2.476 39 Y HA -0.001 4.549 4.550 -0.000 0.000 0.281 39 Y C 1.774 177.658 175.900 -0.025 0.000 1.126 39 Y CA 0.603 58.666 58.100 -0.062 0.000 1.084 39 Y CB -0.263 38.127 38.460 -0.117 0.000 1.339 39 Y HN -0.019 nan 8.280 nan 0.000 0.556 40 V N -0.631 119.310 119.914 0.045 0.000 2.229 40 V HA -0.195 3.925 4.120 -0.000 0.000 0.243 40 V C 2.017 178.104 176.094 -0.012 0.000 1.042 40 V CA 1.861 64.169 62.300 0.012 0.000 1.000 40 V CB -0.993 30.822 31.823 -0.013 0.000 0.637 40 V HN 0.160 nan 8.190 nan 0.000 0.446 41 I N 0.255 120.772 120.570 -0.088 0.000 2.132 41 I HA -0.329 3.841 4.170 -0.000 0.000 0.238 41 I C 2.430 178.438 176.117 -0.182 0.000 1.012 41 I CA 2.632 63.832 61.300 -0.166 0.000 1.288 41 I CB -1.885 35.926 38.000 -0.315 0.000 0.997 41 I HN 0.491 nan 8.210 nan 0.000 0.402 42 F N 1.037 120.726 119.950 -0.435 0.000 2.000 42 F HA -0.325 4.202 4.527 -0.000 0.000 0.296 42 F C 2.690 178.402 175.800 -0.147 0.000 1.159 42 F CA 1.904 59.707 58.000 -0.328 0.000 1.183 42 F CB -0.979 37.789 39.000 -0.386 0.000 0.959 42 F HN -0.004 nan 8.300 nan 0.000 0.490 43 Y N 0.658 120.933 120.300 -0.042 0.000 2.348 43 Y HA -0.168 4.382 4.550 -0.000 0.000 0.285 43 Y C 2.465 178.279 175.900 -0.144 0.000 1.173 43 Y CA 1.116 59.165 58.100 -0.085 0.000 1.263 43 Y CB -1.385 37.065 38.460 -0.016 0.000 0.974 43 Y HN 0.227 nan 8.280 nan 0.000 0.547 44 G N -1.891 106.905 108.800 -0.007 0.000 2.473 44 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.212 44 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.212 44 G C 1.861 176.694 174.900 -0.111 0.000 1.211 44 G CA 0.697 45.769 45.100 -0.046 0.000 0.813 44 G HN 0.415 nan 8.290 nan 0.000 0.541 45 C N 0.425 119.633 119.300 -0.154 0.000 2.396 45 C HA -0.050 4.410 4.460 -0.000 0.000 0.279 45 C C 2.789 177.629 174.990 -0.250 0.000 1.229 45 C CA 0.508 59.415 59.018 -0.185 0.000 1.801 45 C CB -0.932 26.682 27.740 -0.210 0.000 2.050 45 C HN 0.374 nan 8.230 nan 0.000 0.491 46 L N 0.231 121.227 121.223 -0.377 0.000 2.007 46 L HA -0.105 4.235 4.340 -0.000 0.000 0.205 46 L C 2.903 179.661 176.870 -0.186 0.000 1.073 46 L CA 1.952 56.558 54.840 -0.391 0.000 0.744 46 L CB -1.351 40.333 42.059 -0.625 0.000 0.898 46 L HN 0.342 nan 8.230 nan 0.000 0.435 47 A N 0.328 123.061 122.820 -0.146 0.000 1.881 47 A HA -0.278 4.042 4.320 -0.000 0.000 0.219 47 A C 2.296 179.901 177.584 0.036 0.000 1.215 47 A CA 2.370 54.383 52.037 -0.040 0.000 0.648 47 A CB -1.560 17.425 19.000 -0.025 0.000 0.832 47 A HN 0.518 nan 8.150 nan 0.000 0.455 48 G N -0.063 108.729 108.800 -0.013 0.000 2.586 48 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 48 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 48 G C 1.420 176.316 174.900 -0.007 0.000 1.216 48 G CA 1.229 46.324 45.100 -0.009 0.000 0.786 48 G HN 0.461 nan 8.290 nan 0.000 0.583 49 I N 0.199 120.748 120.570 -0.035 0.000 2.381 49 I HA -0.185 3.984 4.170 -0.000 0.000 0.255 49 I C 2.414 178.532 176.117 0.002 0.000 1.140 49 I CA 1.248 62.525 61.300 -0.039 0.000 1.404 49 I CB -0.668 37.288 38.000 -0.074 0.000 1.075 49 I HN 0.231 nan 8.210 nan 0.000 0.433 50 F N 1.436 121.324 119.950 -0.103 0.000 2.149 50 F HA -0.126 4.401 4.527 -0.000 0.000 0.294 50 F C 2.331 178.091 175.800 -0.067 0.000 1.095 50 F CA 1.165 59.113 58.000 -0.087 0.000 1.276 50 F CB -0.121 38.824 39.000 -0.091 0.000 1.023 50 F HN -0.184 nan 8.300 nan 0.000 0.480 51 I N 1.399 121.976 120.570 0.012 0.000 2.091 51 I HA -0.226 3.944 4.170 -0.000 0.000 0.239 51 I C 2.822 178.848 176.117 -0.150 0.000 1.061 51 I CA 1.518 62.773 61.300 -0.076 0.000 1.317 51 I CB -2.053 35.955 38.000 0.014 0.000 1.031 51 I HN 0.304 nan 8.210 nan 0.000 0.401 52 G N 0.541 109.279 108.800 -0.104 0.000 2.739 52 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.216 52 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.216 52 G C 1.596 176.405 174.900 -0.152 0.000 1.298 52 G CA 2.708 47.745 45.100 -0.106 0.000 0.804 52 G HN 0.472 nan 8.290 nan 0.000 0.623 53 T N -0.782 113.673 114.554 -0.165 0.000 2.882 53 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 53 T C 2.181 176.723 174.700 -0.263 0.000 1.104 53 T CA 1.639 63.628 62.100 -0.185 0.000 1.118 53 T CB -0.155 68.617 68.868 -0.161 0.000 0.831 53 T HN 0.202 nan 8.240 nan 0.000 0.529 54 I N -0.254 120.088 120.570 -0.381 0.000 3.645 54 I HA 0.247 4.417 4.170 -0.000 0.000 0.300 54 I C 2.378 178.355 176.117 -0.233 0.000 1.260 54 I CA 0.415 61.476 61.300 -0.398 0.000 1.365 54 I CB -0.093 37.496 38.000 -0.686 0.000 1.077 54 I HN 0.193 nan 8.210 nan 0.000 0.439 55 Q N -0.710 118.980 119.800 -0.184 0.000 2.061 55 Q HA -0.097 4.242 4.340 -0.000 0.000 0.195 55 Q C 2.291 178.231 176.000 -0.101 0.000 0.967 55 Q CA 1.644 57.375 55.803 -0.120 0.000 0.829 55 Q CB -0.075 28.607 28.738 -0.094 0.000 0.900 55 Q HN 0.438 nan 8.270 nan 0.000 0.450 56 V N 1.095 120.950 119.914 -0.099 0.000 2.594 56 V HA -0.245 3.875 4.120 -0.000 0.000 0.253 56 V C 2.131 178.177 176.094 -0.081 0.000 1.069 56 V CA 1.788 64.040 62.300 -0.079 0.000 1.082 56 V CB -0.364 31.417 31.823 -0.070 0.000 0.680 56 V HN 0.566 nan 8.190 nan 0.000 0.469 57 M N 0.674 120.212 119.600 -0.104 0.000 2.202 57 M HA -0.063 4.416 4.480 -0.000 0.000 0.262 57 M C 1.221 177.471 176.300 -0.082 0.000 1.063 57 M CA 2.001 57.242 55.300 -0.097 0.000 1.097 57 M CB -1.003 31.520 32.600 -0.128 0.000 1.382 57 M HN 0.275 nan 8.290 nan 0.000 0.413 58 L N 1.125 122.295 121.223 -0.088 0.000 2.998 58 L HA 0.263 4.603 4.340 -0.000 0.000 0.234 58 L C 0.061 176.890 176.870 -0.069 0.000 1.350 58 L CA -0.239 54.554 54.840 -0.078 0.000 1.202 58 L CB -0.408 41.601 42.059 -0.083 0.000 1.583 58 L HN 0.420 nan 8.230 nan 0.000 0.456 59 L N -0.691 120.497 121.223 -0.060 0.000 3.202 59 L HA 0.223 4.563 4.340 -0.000 0.000 0.278 59 L C 0.709 177.553 176.870 -0.044 0.000 1.268 59 L CA 0.234 55.044 54.840 -0.051 0.000 1.034 59 L CB 0.543 42.575 42.059 -0.044 0.000 1.407 59 L HN 0.407 nan 8.230 nan 0.000 0.581 60 T N -0.306 114.219 114.554 -0.047 0.000 3.394 60 T HA 0.275 4.625 4.350 -0.000 0.000 0.084 60 T C -1.260 173.413 174.700 -0.046 0.000 0.601 60 T CA 0.301 62.368 62.100 -0.056 0.000 0.581 60 T CB 0.128 68.951 68.868 -0.074 0.000 0.981 60 T HN -0.011 nan 8.240 nan 0.000 0.209 61 I N 2.175 122.711 120.570 -0.058 0.000 2.605 61 I HA 0.511 4.681 4.170 -0.000 0.000 0.268 61 I C -0.019 176.051 176.117 -0.078 0.000 1.265 61 I CA -0.574 60.696 61.300 -0.050 0.000 1.049 61 I CB 0.695 38.676 38.000 -0.033 0.000 1.329 61 I HN 0.611 nan 8.210 nan 0.000 0.494 62 S N 1.161 116.819 115.700 -0.069 0.000 3.954 62 S HA -0.224 4.246 4.470 -0.000 0.000 0.469 62 S C 1.141 175.609 174.600 -0.219 0.000 1.092 62 S CA 0.880 59.026 58.200 -0.089 0.000 0.837 62 S CB 0.455 63.669 63.200 0.023 0.000 0.854 62 S HN 0.890 nan 8.310 nan 0.000 0.435 63 E N 2.471 122.377 120.200 -0.490 0.000 2.393 63 E HA -0.108 4.242 4.350 -0.000 0.000 0.201 63 E C 0.499 176.676 176.600 -0.705 0.000 1.025 63 E CA 1.784 57.742 56.400 -0.737 0.000 0.856 63 E CB -0.295 28.764 29.700 -1.069 0.000 0.771 63 E HN 0.823 nan 8.360 nan 0.000 0.526 64 F N -0.539 119.407 119.950 -0.006 0.000 2.667 64 F HA 0.274 4.801 4.527 -0.000 0.000 0.288 64 F C 0.766 176.525 175.800 -0.069 0.000 1.086 64 F CA -0.245 57.760 58.000 0.009 0.000 1.297 64 F CB 0.041 39.090 39.000 0.082 0.000 1.059 64 F HN -0.143 nan 8.300 nan 0.000 0.624 65 K N 0.464 120.883 120.400 0.032 0.000 2.306 65 K HA 0.628 4.947 4.320 -0.000 0.000 0.236 65 K C -3.006 173.527 176.600 -0.112 0.000 1.013 65 K CA -1.956 54.260 56.287 -0.118 0.000 0.857 65 K CB 1.156 33.522 32.500 -0.225 0.000 1.214 65 K HN -0.293 nan 8.250 nan 0.000 0.449 66 P HA 0.125 nan 4.420 nan 0.000 0.306 66 P C 0.002 177.258 177.300 -0.074 0.000 1.301 66 P CA -0.232 62.814 63.100 -0.091 0.000 0.744 66 P CB 0.310 31.953 31.700 -0.095 0.000 1.400 67 T N -4.926 109.622 114.554 -0.011 0.000 2.964 67 T HA 0.227 4.577 4.350 -0.000 0.000 0.250 67 T C -0.217 174.375 174.700 -0.180 0.000 0.982 67 T CA 0.417 62.494 62.100 -0.038 0.000 0.959 67 T CB -0.175 68.765 68.868 0.121 0.000 1.141 67 T HN 0.233 nan 8.240 nan 0.000 0.494 68 Y N 0.882 121.128 120.300 -0.090 0.000 2.477 68 Y HA 0.548 5.098 4.550 -0.000 0.000 0.347 68 Y C 0.771 176.608 175.900 -0.106 0.000 0.981 68 Y CA -0.953 57.095 58.100 -0.088 0.000 1.033 68 Y CB 2.194 40.609 38.460 -0.075 0.000 1.245 68 Y HN -0.147 nan 8.280 nan 0.000 0.455 69 Q N 0.214 120.015 119.800 0.002 0.000 2.089 69 Q HA -0.015 4.325 4.340 -0.000 0.000 0.227 69 Q C 0.578 176.531 176.000 -0.078 0.000 0.774 69 Q CA 0.173 55.936 55.803 -0.067 0.000 0.960 69 Q CB 0.723 29.386 28.738 -0.126 0.000 1.179 69 Q HN 0.848 nan 8.270 nan 0.000 0.460 70 D N 1.136 121.514 120.400 -0.036 0.000 2.311 70 D HA -0.188 4.452 4.640 -0.000 0.000 0.212 70 D C 1.313 177.576 176.300 -0.061 0.000 0.972 70 D CA 0.796 54.766 54.000 -0.050 0.000 0.887 70 D CB -0.082 40.712 40.800 -0.011 0.000 0.915 70 D HN 0.118 nan 8.370 nan 0.000 0.497 71 R N 0.221 120.689 120.500 -0.053 0.000 2.310 71 R HA 0.138 4.477 4.340 -0.000 0.000 0.202 71 R C 0.947 177.196 176.300 -0.085 0.000 0.933 71 R CA 0.211 56.275 56.100 -0.061 0.000 1.054 71 R CB 0.623 30.893 30.300 -0.052 0.000 0.985 71 R HN 0.254 nan 8.270 nan 0.000 0.489 72 V N -1.251 118.592 119.914 -0.118 0.000 3.502 72 V HA 0.247 4.367 4.120 -0.000 0.000 0.288 72 V C 1.243 177.208 176.094 -0.216 0.000 1.461 72 V CA 0.064 62.273 62.300 -0.152 0.000 1.029 72 V CB 0.258 31.981 31.823 -0.166 0.000 0.843 72 V HN 0.130 nan 8.190 nan 0.000 0.438 73 A N 1.201 123.884 122.820 -0.227 0.000 2.264 73 A HA 0.254 4.574 4.320 -0.000 0.000 0.291 73 A C -1.420 176.003 177.584 -0.267 0.000 1.253 73 A CA -0.225 51.628 52.037 -0.306 0.000 0.865 73 A CB -1.527 17.341 19.000 -0.221 0.000 1.129 73 A HN 0.388 nan 8.150 nan 0.000 0.513 74 P HA -0.129 nan 4.420 nan 0.000 0.019 74 P C -2.234 174.960 177.300 -0.177 0.000 0.520 74 P CA 0.455 63.433 63.100 -0.203 0.000 1.030 74 P CB -1.573 30.031 31.700 -0.160 0.000 1.886 75 P HA 0.068 nan 4.420 nan 0.000 0.269 75 P C 0.905 178.176 177.300 -0.048 0.000 1.211 75 P CA 0.626 63.648 63.100 -0.132 0.000 0.781 75 P CB 0.669 32.291 31.700 -0.130 0.000 0.877 76 G N 0.630 109.414 108.800 -0.026 0.000 2.537 76 G HA2 0.526 4.486 3.960 -0.000 0.000 0.323 76 G HA3 0.526 4.486 3.960 -0.000 0.000 0.323 76 G C -1.468 173.430 174.900 -0.003 0.000 1.207 76 G CA -0.451 44.655 45.100 0.010 0.000 0.976 76 G HN 0.334 nan 8.290 nan 0.000 0.487 77 L N 1.720 122.929 121.223 -0.023 0.000 2.270 77 L HA 0.349 4.689 4.340 -0.000 0.000 0.286 77 L C 1.379 178.012 176.870 -0.395 0.000 1.059 77 L CA -0.335 54.436 54.840 -0.115 0.000 0.839 77 L CB 0.238 42.262 42.059 -0.058 0.000 1.221 77 L HN 0.710 nan 8.230 nan 0.000 0.431 78 T N 2.866 117.262 114.554 -0.263 0.000 2.753 78 T HA 0.526 4.875 4.350 -0.000 0.000 0.309 78 T C 0.067 174.623 174.700 -0.241 0.000 1.043 78 T CA 0.015 61.926 62.100 -0.316 0.000 0.964 78 T CB 0.956 69.701 68.868 -0.205 0.000 1.206 78 T HN 0.706 nan 8.240 nan 0.000 0.528 79 Q N -0.710 119.043 119.800 -0.078 0.000 2.975 79 Q HA 0.556 4.896 4.340 -0.000 0.000 0.352 79 Q C -0.532 175.464 176.000 -0.006 0.000 0.817 79 Q CA -0.942 54.948 55.803 0.146 0.000 0.830 79 Q CB 0.829 29.884 28.738 0.528 0.000 1.346 79 Q HN 0.485 nan 8.270 nan 0.000 0.505 80 I N -0.410 120.192 120.570 0.053 0.000 4.442 80 I HA 0.285 4.455 4.170 -0.000 0.000 0.331 80 I C -2.390 173.740 176.117 0.021 0.000 1.364 80 I CA -1.570 59.712 61.300 -0.030 0.000 1.207 80 I CB 1.442 39.438 38.000 -0.007 0.000 1.298 80 I HN 0.407 nan 8.210 nan 0.000 0.463 81 P HA 0.176 nan 4.420 nan 0.000 0.273 81 P C -0.595 176.748 177.300 0.071 0.000 1.531 81 P CA -0.331 62.827 63.100 0.097 0.000 1.027 81 P CB 0.312 32.096 31.700 0.140 0.000 1.387 82 Q N 3.028 122.836 119.800 0.014 0.000 2.858 82 Q HA -0.053 4.287 4.340 -0.000 0.000 0.326 82 Q C -0.586 175.414 176.000 0.001 0.000 1.176 82 Q CA 0.598 56.391 55.803 -0.018 0.000 1.124 82 Q CB -0.201 28.511 28.738 -0.044 0.000 1.044 82 Q HN 0.229 nan 8.270 nan 0.000 0.423 83 S N 3.907 119.621 115.700 0.024 0.000 2.498 83 S HA -0.015 4.455 4.470 -0.000 0.000 0.281 83 S C 0.981 175.602 174.600 0.035 0.000 1.265 83 S CA -0.292 57.945 58.200 0.062 0.000 1.071 83 S CB 0.877 64.136 63.200 0.099 0.000 0.894 83 S HN 0.678 nan 8.310 nan 0.000 0.491 84 Q N 3.468 123.294 119.800 0.043 0.000 2.030 84 Q HA -0.073 4.267 4.340 -0.000 0.000 0.204 84 Q C 0.915 176.942 176.000 0.045 0.000 0.986 84 Q CA 1.123 56.941 55.803 0.026 0.000 0.843 84 Q CB 0.006 28.765 28.738 0.035 0.000 0.904 84 Q HN 0.515 nan 8.270 nan 0.000 0.420 85 K N 0.115 120.558 120.400 0.072 0.000 3.413 85 K HA 0.027 4.347 4.320 -0.000 0.000 0.180 85 K C -1.027 175.644 176.600 0.119 0.000 1.038 85 K CA 0.460 56.798 56.287 0.085 0.000 0.864 85 K CB 0.529 33.069 32.500 0.068 0.000 0.739 85 K HN 0.255 nan 8.250 nan 0.000 0.477 86 T N -0.873 113.772 114.554 0.152 0.000 3.882 86 T HA -0.253 4.096 4.350 -0.000 0.000 0.366 86 T C -0.657 174.114 174.700 0.118 0.000 0.760 86 T CA 1.746 63.964 62.100 0.196 0.000 1.931 86 T CB -1.925 67.120 68.868 0.294 0.000 1.807 86 T HN 0.679 nan 8.240 nan 0.000 0.790 87 E N 0.323 120.587 120.200 0.107 0.000 2.416 87 E HA 0.636 4.986 4.350 -0.000 0.000 0.280 87 E C -0.663 176.027 176.600 0.151 0.000 1.055 87 E CA -1.480 54.969 56.400 0.083 0.000 0.825 87 E CB 1.381 31.119 29.700 0.064 0.000 1.312 87 E HN 0.581 nan 8.360 nan 0.000 0.452 88 I N -0.290 120.347 120.570 0.112 0.000 2.503 88 I HA 0.441 4.611 4.170 -0.000 0.000 0.282 88 I C -0.875 175.309 176.117 0.112 0.000 1.059 88 I CA -0.700 60.678 61.300 0.130 0.000 1.081 88 I CB 0.891 38.806 38.000 -0.142 0.000 1.210 88 I HN 0.600 nan 8.210 nan 0.000 0.450 89 S N 6.911 122.765 115.700 0.256 0.000 2.669 89 S HA 0.841 5.311 4.470 -0.000 0.000 0.315 89 S C -0.837 173.973 174.600 0.350 0.000 1.106 89 S CA -0.455 57.877 58.200 0.219 0.000 1.107 89 S CB 1.030 64.320 63.200 0.150 0.000 0.990 89 S HN 0.692 nan 8.310 nan 0.000 0.471 90 F N 0.316 120.276 119.950 0.017 0.000 2.685 90 F HA 0.776 5.303 4.527 -0.000 0.000 0.315 90 F C -1.086 174.740 175.800 0.045 0.000 1.126 90 F CA -1.423 56.625 58.000 0.080 0.000 0.950 90 F CB 1.098 40.171 39.000 0.121 0.000 1.360 90 F HN 0.504 nan 8.300 nan 0.000 0.469 91 R N 1.412 121.848 120.500 -0.107 0.000 2.532 91 R HA 0.416 4.756 4.340 -0.000 0.000 0.295 91 R C -2.305 173.885 176.300 -0.183 0.000 0.968 91 R CA -1.731 54.224 56.100 -0.242 0.000 0.916 91 R CB 1.437 31.715 30.300 -0.036 0.000 1.124 91 R HN 0.350 nan 8.270 nan 0.000 0.463 92 P HA -0.203 nan 4.420 nan 0.000 0.217 92 P C 0.142 177.494 177.300 0.087 0.000 1.148 92 P CA 1.305 64.346 63.100 -0.098 0.000 0.828 92 P CB 0.223 31.855 31.700 -0.114 0.000 0.783 93 N N 0.157 118.900 118.700 0.071 0.000 2.020 93 N HA -0.100 4.640 4.740 -0.000 0.000 0.191 93 N C 0.077 175.709 175.510 0.203 0.000 1.089 93 N CA 1.117 54.234 53.050 0.112 0.000 0.879 93 N CB -1.720 36.806 38.487 0.064 0.000 1.057 93 N HN 0.060 nan 8.380 nan 0.000 0.428 94 D N 1.921 122.429 120.400 0.179 0.000 2.899 94 D HA -0.043 4.597 4.640 -0.000 0.000 0.254 94 D C -1.656 174.781 176.300 0.229 0.000 1.320 94 D CA -0.222 53.883 54.000 0.175 0.000 0.929 94 D CB 0.233 41.125 40.800 0.153 0.000 1.148 94 D HN 0.280 nan 8.370 nan 0.000 0.571 95 P HA -0.124 nan 4.420 nan 0.000 0.239 95 P C 0.900 178.048 177.300 -0.253 0.000 1.184 95 P CA 0.556 63.620 63.100 -0.059 0.000 0.760 95 P CB 0.296 32.002 31.700 0.010 0.000 0.884 96 Q N -0.974 118.774 119.800 -0.088 0.000 2.378 96 Q HA 0.074 4.414 4.340 -0.000 0.000 0.216 96 Q C 1.762 177.759 176.000 -0.005 0.000 0.892 96 Q CA 0.470 56.227 55.803 -0.075 0.000 0.931 96 Q CB -0.016 28.714 28.738 -0.014 0.000 1.086 96 Q HN 0.057 nan 8.270 nan 0.000 0.528 97 S N 0.148 115.922 115.700 0.124 0.000 2.428 97 S HA -0.098 4.372 4.470 -0.000 0.000 0.230 97 S C 1.120 176.008 174.600 0.480 0.000 1.014 97 S CA 0.750 59.144 58.200 0.323 0.000 0.957 97 S CB -0.092 63.367 63.200 0.431 0.000 0.784 97 S HN 0.589 nan 8.310 nan 0.000 0.499 98 Y N -0.387 120.071 120.300 0.263 0.000 2.636 98 Y HA 0.596 5.146 4.550 -0.000 0.000 0.260 98 Y C 1.417 177.427 175.900 0.184 0.000 1.177 98 Y CA -0.863 57.325 58.100 0.148 0.000 1.209 98 Y CB -0.423 37.841 38.460 -0.327 0.000 1.166 98 Y HN 0.007 nan 8.280 nan 0.000 0.531 99 E N 1.000 121.176 120.200 -0.041 0.000 2.031 99 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 99 E C 1.898 178.456 176.600 -0.070 0.000 0.994 99 E CA 1.503 57.852 56.400 -0.085 0.000 0.800 99 E CB -0.259 29.377 29.700 -0.107 0.000 0.752 99 E HN 0.507 nan 8.360 nan 0.000 0.447 100 S N 0.613 116.201 115.700 -0.187 0.000 2.420 100 S HA -0.180 4.290 4.470 -0.000 0.000 0.237 100 S C 1.845 176.226 174.600 -0.365 0.000 1.023 100 S CA 1.351 59.346 58.200 -0.342 0.000 0.991 100 S CB -0.368 62.505 63.200 -0.545 0.000 0.792 100 S HN 0.326 nan 8.310 nan 0.000 0.488 101 Y N -0.118 120.149 120.300 -0.054 0.000 2.397 101 Y HA 0.160 4.710 4.550 -0.000 0.000 0.292 101 Y C 2.364 178.220 175.900 -0.073 0.000 1.115 101 Y CA 0.034 58.087 58.100 -0.080 0.000 1.208 101 Y CB -0.493 37.877 38.460 -0.149 0.000 1.046 101 Y HN 0.040 nan 8.280 nan 0.000 0.552 102 V N -1.022 118.970 119.914 0.131 0.000 2.407 102 V HA -0.168 3.952 4.120 -0.000 0.000 0.245 102 V C 2.188 178.346 176.094 0.108 0.000 1.041 102 V CA 1.366 63.739 62.300 0.121 0.000 1.040 102 V CB -0.322 31.628 31.823 0.211 0.000 0.671 102 V HN 0.291 nan 8.190 nan 0.000 0.455 103 V N 0.883 120.834 119.914 0.062 0.000 2.626 103 V HA -0.174 3.946 4.120 -0.000 0.000 0.252 103 V C 2.550 178.679 176.094 0.057 0.000 1.067 103 V CA 2.504 64.837 62.300 0.054 0.000 1.081 103 V CB 0.031 31.861 31.823 0.012 0.000 0.686 103 V HN 0.780 nan 8.190 nan 0.000 0.468 104 S N -0.800 114.920 115.700 0.034 0.000 2.425 104 S HA 0.022 4.492 4.470 -0.000 0.000 0.225 104 S C 1.890 176.532 174.600 0.070 0.000 1.024 104 S CA 1.117 59.339 58.200 0.037 0.000 0.951 104 S CB -0.414 62.783 63.200 -0.004 0.000 0.796 104 S HN 0.552 nan 8.310 nan 0.000 0.498 105 I N 1.749 122.349 120.570 0.051 0.000 2.127 105 I HA -0.160 4.010 4.170 -0.000 0.000 0.241 105 I C 2.451 178.662 176.117 0.157 0.000 1.075 105 I CA 1.138 62.468 61.300 0.050 0.000 1.334 105 I CB -0.686 37.233 38.000 -0.135 0.000 1.040 105 I HN 0.164 nan 8.210 nan 0.000 0.405 106 V N 0.854 120.896 119.914 0.213 0.000 2.363 106 V HA -0.380 3.740 4.120 -0.000 0.000 0.254 106 V C 2.673 178.882 176.094 0.192 0.000 1.074 106 V CA 1.982 64.454 62.300 0.286 0.000 1.069 106 V CB -0.832 31.117 31.823 0.210 0.000 0.659 106 V HN 0.402 nan 8.190 nan 0.000 0.455 107 R N -1.438 119.147 120.500 0.143 0.000 2.082 107 R HA -0.187 4.152 4.340 -0.000 0.000 0.234 107 R C 2.229 178.602 176.300 0.121 0.000 1.136 107 R CA 2.367 58.537 56.100 0.115 0.000 0.935 107 R CB -0.363 30.002 30.300 0.108 0.000 0.842 107 R HN 0.528 nan 8.270 nan 0.000 0.430 108 F N 0.280 120.222 119.950 -0.014 0.000 2.335 108 F HA -0.019 4.508 4.527 -0.000 0.000 0.296 108 F C 1.842 177.537 175.800 -0.176 0.000 1.091 108 F CA 0.570 58.517 58.000 -0.089 0.000 1.399 108 F CB 0.123 39.085 39.000 -0.064 0.000 1.067 108 F HN -0.023 nan 8.300 nan 0.000 0.520 109 L N 0.185 121.436 121.223 0.048 0.000 2.313 109 L HA -0.094 4.246 4.340 -0.000 0.000 0.214 109 L C 2.116 179.013 176.870 0.044 0.000 1.119 109 L CA 1.319 56.181 54.840 0.037 0.000 0.809 109 L CB -1.379 40.775 42.059 0.159 0.000 0.933 109 L HN 0.263 nan 8.230 nan 0.000 0.449 110 E N 0.371 120.608 120.200 0.062 0.000 2.338 110 E HA -0.191 4.159 4.350 -0.000 0.000 0.197 110 E C 1.374 177.969 176.600 -0.009 0.000 1.007 110 E CA 0.644 57.094 56.400 0.083 0.000 0.849 110 E CB 0.224 29.971 29.700 0.077 0.000 0.774 110 E HN 0.386 nan 8.360 nan 0.000 0.506 111 K N -0.773 119.514 120.400 -0.190 0.000 2.505 111 K HA -0.023 4.297 4.320 -0.000 0.000 0.192 111 K C 0.652 177.226 176.600 -0.044 0.000 1.025 111 K CA 0.389 56.541 56.287 -0.225 0.000 1.086 111 K CB 0.290 32.492 32.500 -0.498 0.000 0.840 111 K HN 0.340 nan 8.250 nan 0.000 0.514 112 Y N 0.165 120.459 120.300 -0.012 0.000 2.430 112 Y HA 0.122 4.672 4.550 -0.000 0.000 0.254 112 Y C 0.389 176.319 175.900 0.050 0.000 1.088 112 Y CA -0.942 57.171 58.100 0.023 0.000 1.267 112 Y CB 0.877 39.350 38.460 0.022 0.000 1.204 112 Y HN -0.209 nan 8.280 nan 0.000 0.515 113 K N 2.057 122.584 120.400 0.212 0.000 2.569 113 K HA -0.114 4.206 4.320 -0.000 0.000 0.280 113 K C 0.069 176.715 176.600 0.078 0.000 0.984 113 K CA 0.576 56.945 56.287 0.136 0.000 1.064 113 K CB 0.399 32.965 32.500 0.109 0.000 0.866 113 K HN 0.326 nan 8.250 nan 0.000 0.492 114 D N 2.371 122.794 120.400 0.038 0.000 2.351 114 D HA -0.111 4.529 4.640 -0.000 0.000 0.216 114 D C 1.503 177.777 176.300 -0.043 0.000 0.968 114 D CA 0.668 54.659 54.000 -0.016 0.000 0.899 114 D CB 0.013 40.796 40.800 -0.028 0.000 0.907 114 D HN 0.410 nan 8.370 nan 0.000 0.514 115 L N -0.168 121.045 121.223 -0.015 0.000 2.217 115 L HA 0.000 4.340 4.340 -0.000 0.000 0.211 115 L C 2.267 179.115 176.870 -0.037 0.000 1.107 115 L CA 0.958 55.783 54.840 -0.025 0.000 0.783 115 L CB -0.296 41.761 42.059 -0.004 0.000 0.919 115 L HN 0.016 nan 8.230 nan 0.000 0.442 116 A N -0.914 121.893 122.820 -0.021 0.000 1.924 116 A HA 0.023 4.343 4.320 -0.000 0.000 0.211 116 A C 1.227 178.736 177.584 -0.125 0.000 1.198 116 A CA -0.016 52.014 52.037 -0.011 0.000 0.657 116 A CB -0.103 18.936 19.000 0.066 0.000 0.852 116 A HN 0.345 nan 8.150 nan 0.000 0.454 117 Q N 1.442 121.110 119.800 -0.220 0.000 2.337 117 Q HA 0.185 4.525 4.340 -0.000 0.000 0.255 117 Q C -1.010 174.577 176.000 -0.688 0.000 1.205 117 Q CA 0.497 55.840 55.803 -0.767 0.000 0.902 117 Q CB 0.186 28.688 28.738 -0.393 0.000 1.433 117 Q HN 0.195 nan 8.270 nan 0.000 0.471 118 K N 3.371 123.308 120.400 -0.771 0.000 2.507 118 K HA 0.285 4.605 4.320 -0.000 0.000 0.252 118 K C -1.111 175.330 176.600 -0.264 0.000 0.943 118 K CA -0.697 55.371 56.287 -0.365 0.000 0.808 118 K CB 1.777 34.163 32.500 -0.190 0.000 1.142 118 K HN 0.513 nan 8.250 nan 0.000 0.426 119 D N 1.025 121.325 120.400 -0.166 0.000 10.806 119 D HA -0.163 4.477 4.640 -0.000 0.000 0.351 119 D C 0.352 176.639 176.300 -0.021 0.000 3.130 119 D CA 0.574 54.532 54.000 -0.070 0.000 2.646 119 D CB 0.219 40.998 40.800 -0.034 0.000 1.204 119 D HN 0.716 nan 8.370 nan 0.000 0.941 120 D N 0.075 120.481 120.400 0.009 0.000 2.389 120 D HA -0.101 4.539 4.640 -0.000 0.000 0.221 120 D C 0.808 177.153 176.300 0.076 0.000 0.974 120 D CA 1.208 55.233 54.000 0.042 0.000 0.923 120 D CB -0.010 40.804 40.800 0.024 0.000 0.892 120 D HN 0.418 nan 8.370 nan 0.000 0.518 121 M N -1.712 117.935 119.600 0.078 0.000 2.326 121 M HA 0.317 4.797 4.480 -0.000 0.000 0.306 121 M C -0.475 175.930 176.300 0.176 0.000 1.054 121 M CA -0.740 54.633 55.300 0.121 0.000 0.922 121 M CB 2.151 34.795 32.600 0.074 0.000 1.632 121 M HN -0.377 nan 8.290 nan 0.000 0.436 122 I N 2.273 123.068 120.570 0.375 0.000 3.728 122 I HA 0.221 4.391 4.170 -0.000 0.000 0.307 122 I C 0.468 176.779 176.117 0.324 0.000 1.276 122 I CA 0.238 61.717 61.300 0.299 0.000 1.285 122 I CB -1.458 36.655 38.000 0.189 0.000 1.038 122 I HN 0.747 nan 8.210 nan 0.000 0.445 123 F N 2.347 122.299 119.950 0.004 0.000 2.282 123 F HA 0.412 4.939 4.527 -0.000 0.000 0.289 123 F C 0.472 176.270 175.800 -0.003 0.000 0.959 123 F CA -0.889 57.111 58.000 0.000 0.000 1.129 123 F CB 0.346 39.347 39.000 0.001 0.000 1.864 123 F HN -0.053 nan 8.300 nan 0.000 0.569 124 E N -0.411 119.935 120.200 0.244 0.000 2.830 124 E HA 0.120 4.469 4.350 -0.000 0.000 0.333 124 E C -2.353 174.305 176.600 0.096 0.000 0.974 124 E CA -0.906 55.564 56.400 0.116 0.000 0.819 124 E CB 0.691 30.428 29.700 0.061 0.000 1.293 124 E HN 0.243 nan 8.360 nan 0.000 0.419 125 D N 1.973 122.416 120.400 0.072 0.000 2.472 125 D HA 0.169 4.809 4.640 -0.000 0.000 0.237 125 D C -0.445 175.874 176.300 0.031 0.000 1.141 125 D CA 0.436 54.475 54.000 0.066 0.000 0.875 125 D CB 0.952 41.784 40.800 0.054 0.000 1.192 125 D HN 0.436 nan 8.370 nan 0.000 0.450 126 c N 0.484 119.096 118.600 0.020 0.000 3.154 126 c HA 0.597 5.167 4.570 -0.000 0.000 0.312 126 c C 0.822 174.879 174.090 -0.055 0.000 1.349 126 c CA -1.045 55.255 56.329 -0.049 0.000 1.518 126 c CB 1.638 44.070 42.510 -0.129 0.000 1.934 126 c HN 0.688 nan 8.230 nan 0.000 0.462 127 G N 2.119 110.860 108.800 -0.098 0.000 2.093 127 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.250 127 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.250 127 G C 0.520 175.372 174.900 -0.079 0.000 1.056 127 G CA 0.372 45.423 45.100 -0.083 0.000 0.916 127 G HN 0.838 nan 8.290 nan 0.000 0.421 128 N N -0.219 118.496 118.700 0.024 0.000 2.585 128 N HA -0.062 4.677 4.740 -0.000 0.000 0.188 128 N C 0.983 176.476 175.510 -0.027 0.000 1.102 128 N CA 1.054 54.149 53.050 0.075 0.000 0.920 128 N CB 0.051 38.723 38.487 0.308 0.000 0.963 128 N HN 0.562 nan 8.380 nan 0.000 0.447 129 V N -3.010 116.882 119.914 -0.036 0.000 2.715 129 V HA 0.622 4.742 4.120 -0.000 0.000 0.310 129 V C -2.670 173.365 176.094 -0.098 0.000 1.054 129 V CA -2.926 59.368 62.300 -0.010 0.000 0.928 129 V CB 1.950 33.793 31.823 0.033 0.000 1.007 129 V HN -0.241 nan 8.190 nan 0.000 0.437 130 P HA 0.214 nan 4.420 nan 0.000 0.261 130 P C -0.058 177.083 177.300 -0.265 0.000 1.203 130 P CA 0.771 63.746 63.100 -0.210 0.000 0.767 130 P CB 0.401 31.898 31.700 -0.338 0.000 0.785 131 S N 1.580 117.075 115.700 -0.342 0.000 2.590 131 S HA 0.270 4.740 4.470 -0.000 0.000 0.282 131 S C 0.452 174.769 174.600 -0.472 0.000 1.136 131 S CA -0.701 57.249 58.200 -0.417 0.000 1.030 131 S CB 0.595 63.616 63.200 -0.299 0.000 1.195 131 S HN 0.415 nan 8.310 nan 0.000 0.506 132 E N -0.353 119.651 120.200 -0.327 0.000 3.218 132 E HA 0.350 4.700 4.350 -0.000 0.000 0.265 132 E C -0.873 175.737 176.600 0.017 0.000 1.393 132 E CA -0.317 56.057 56.400 -0.043 0.000 1.160 132 E CB 0.265 29.963 29.700 -0.002 0.000 1.272 132 E HN 0.302 nan 8.360 nan 0.000 0.720 133 L N 2.570 123.840 121.223 0.078 0.000 2.352 133 L HA 0.192 4.532 4.340 -0.000 0.000 0.272 133 L C -0.551 176.343 176.870 0.040 0.000 1.109 133 L CA -0.461 54.409 54.840 0.050 0.000 0.952 133 L CB 0.302 42.405 42.059 0.073 0.000 1.314 133 L HN 0.189 nan 8.230 nan 0.000 0.427 134 K N 3.273 123.677 120.400 0.008 0.000 2.245 134 K HA 0.008 4.328 4.320 -0.000 0.000 0.281 134 K C 0.401 177.030 176.600 0.049 0.000 1.079 134 K CA 0.045 56.333 56.287 0.001 0.000 1.000 134 K CB -0.030 32.446 32.500 -0.041 0.000 1.038 134 K HN 0.530 nan 8.250 nan 0.000 0.430 135 E N 2.451 122.683 120.200 0.054 0.000 2.148 135 E HA 0.088 4.438 4.350 -0.000 0.000 0.308 135 E C 0.596 177.187 176.600 -0.016 0.000 1.278 135 E CA -0.517 55.943 56.400 0.099 0.000 1.368 135 E CB 0.268 30.030 29.700 0.104 0.000 1.229 135 E HN 0.159 nan 8.360 nan 0.000 0.494 136 R N 1.503 121.909 120.500 -0.158 0.000 2.405 136 R HA -0.245 4.094 4.340 -0.000 0.000 0.255 136 R C 0.921 177.031 176.300 -0.317 0.000 1.056 136 R CA 2.261 58.147 56.100 -0.357 0.000 0.949 136 R CB -0.548 29.312 30.300 -0.733 0.000 0.909 136 R HN 0.772 nan 8.270 nan 0.000 0.466 137 G N -2.894 105.741 108.800 -0.274 0.000 2.351 137 G HA2 0.063 4.023 3.960 -0.000 0.000 0.279 137 G HA3 0.063 4.023 3.960 -0.000 0.000 0.279 137 G C -1.580 173.267 174.900 -0.088 0.000 1.297 137 G CA -0.579 44.429 45.100 -0.152 0.000 0.886 137 G HN 0.100 nan 8.290 nan 0.000 0.493 138 E N -0.676 119.477 120.200 -0.079 0.000 2.343 138 E HA 0.317 4.666 4.350 -0.000 0.000 0.269 138 E C -0.163 176.384 176.600 -0.087 0.000 1.047 138 E CA -0.376 55.989 56.400 -0.057 0.000 0.874 138 E CB 0.879 30.576 29.700 -0.004 0.000 1.033 138 E HN 0.413 nan 8.360 nan 0.000 0.409 139 Y N 1.151 121.486 120.300 0.060 0.000 2.572 139 Y HA -0.040 4.510 4.550 -0.000 0.000 0.340 139 Y C 0.588 176.297 175.900 -0.318 0.000 1.224 139 Y CA -0.077 58.004 58.100 -0.032 0.000 1.260 139 Y CB -0.414 38.024 38.460 -0.035 0.000 1.078 139 Y HN 0.268 nan 8.280 nan 0.000 0.491 140 N N 0.292 118.888 118.700 -0.175 0.000 2.354 140 N HA -0.067 4.673 4.740 -0.000 0.000 0.246 140 N C 0.944 176.174 175.510 -0.465 0.000 1.285 140 N CA 0.016 52.883 53.050 -0.306 0.000 0.925 140 N CB 0.396 38.812 38.487 -0.119 0.000 1.174 140 N HN 0.099 nan 8.380 nan 0.000 0.478 141 N N 0.711 119.164 118.700 -0.412 0.000 2.461 141 N HA -0.019 4.721 4.740 -0.000 0.000 0.188 141 N C 0.667 176.122 175.510 -0.093 0.000 1.134 141 N CA 0.302 53.212 53.050 -0.233 0.000 0.878 141 N CB 0.186 38.687 38.487 0.024 0.000 0.972 141 N HN 0.480 nan 8.380 nan 0.000 0.456 142 E N 0.054 120.197 120.200 -0.096 0.000 2.033 142 E HA -0.148 4.202 4.350 -0.000 0.000 0.199 142 E C 0.262 176.833 176.600 -0.048 0.000 1.011 142 E CA 1.023 57.391 56.400 -0.053 0.000 0.815 142 E CB -0.032 29.638 29.700 -0.051 0.000 0.755 142 E HN 0.323 nan 8.360 nan 0.000 0.451 143 R N 0.890 121.349 120.500 -0.069 0.000 2.390 143 R HA 0.253 4.593 4.340 -0.000 0.000 0.291 143 R C 0.626 176.899 176.300 -0.046 0.000 1.070 143 R CA -0.249 55.815 56.100 -0.060 0.000 1.014 143 R CB 1.116 31.364 30.300 -0.086 0.000 1.007 143 R HN 0.098 nan 8.270 nan 0.000 0.466 144 G N 1.275 110.063 108.800 -0.020 0.000 2.467 144 G HA2 -0.112 3.847 3.960 -0.000 0.000 0.243 144 G HA3 -0.112 3.847 3.960 -0.000 0.000 0.243 144 G C -0.377 174.526 174.900 0.005 0.000 1.521 144 G CA -0.491 44.612 45.100 0.005 0.000 1.055 144 G HN 0.665 nan 8.290 nan 0.000 0.553 145 E N 0.973 121.187 120.200 0.023 0.000 2.786 145 E HA -0.054 4.295 4.350 -0.000 0.000 0.229 145 E C 0.587 177.183 176.600 -0.006 0.000 1.181 145 E CA 0.136 56.551 56.400 0.025 0.000 0.945 145 E CB -0.048 29.671 29.700 0.032 0.000 1.004 145 E HN 0.151 nan 8.360 nan 0.000 0.515 146 R N 2.914 123.398 120.500 -0.027 0.000 2.698 146 R HA 0.025 4.364 4.340 -0.000 0.000 0.266 146 R C 0.424 176.682 176.300 -0.070 0.000 1.026 146 R CA 0.455 56.504 56.100 -0.085 0.000 1.102 146 R CB 0.587 30.779 30.300 -0.180 0.000 0.978 146 R HN 0.321 nan 8.270 nan 0.000 0.436 147 K N 0.907 121.259 120.400 -0.080 0.000 2.138 147 K HA 0.275 4.595 4.320 -0.000 0.000 0.251 147 K C -0.616 175.948 176.600 -0.060 0.000 1.015 147 K CA -0.386 55.870 56.287 -0.053 0.000 0.917 147 K CB 1.033 33.517 32.500 -0.027 0.000 1.021 147 K HN 0.206 nan 8.250 nan 0.000 0.485 148 V N 1.589 121.464 119.914 -0.064 0.000 2.501 148 V HA 0.057 4.177 4.120 -0.000 0.000 0.277 148 V C -0.376 175.694 176.094 -0.039 0.000 1.004 148 V CA -1.108 61.133 62.300 -0.098 0.000 0.862 148 V CB 0.999 32.649 31.823 -0.287 0.000 1.035 148 V HN 0.905 nan 8.190 nan 0.000 0.448 149 c N 6.033 124.654 118.600 0.036 0.000 2.519 149 c HA 0.171 4.741 4.570 -0.000 0.000 0.402 149 c C 1.551 175.785 174.090 0.239 0.000 1.475 149 c CA -0.027 56.360 56.329 0.098 0.000 1.504 149 c CB -1.120 41.369 42.510 -0.034 0.000 2.454 149 c HN 0.970 nan 8.230 nan 0.000 0.615 150 R N 2.883 123.517 120.500 0.223 0.000 2.603 150 R HA 0.770 5.110 4.340 -0.000 0.000 0.231 150 R C -0.340 176.082 176.300 0.203 0.000 1.263 150 R CA -0.647 55.570 56.100 0.196 0.000 1.102 150 R CB 0.644 31.149 30.300 0.341 0.000 1.527 150 R HN 0.529 nan 8.270 nan 0.000 0.554 151 S N -0.865 114.885 115.700 0.083 0.000 2.592 151 S HA 0.340 4.810 4.470 -0.000 0.000 0.275 151 S C -1.282 173.385 174.600 0.111 0.000 1.169 151 S CA -0.921 57.343 58.200 0.106 0.000 0.958 151 S CB 1.112 64.213 63.200 -0.165 0.000 1.095 151 S HN 0.576 nan 8.310 nan 0.000 0.471 152 R N 3.117 123.868 120.500 0.420 0.000 2.368 152 R HA 0.365 4.705 4.340 -0.000 0.000 0.302 152 R C 0.555 176.890 176.300 0.058 0.000 1.002 152 R CA -0.692 55.477 56.100 0.116 0.000 0.929 152 R CB 0.673 30.939 30.300 -0.057 0.000 1.073 152 R HN 0.545 nan 8.270 nan 0.000 0.464 153 L N 2.002 123.227 121.223 0.004 0.000 2.551 153 L HA -0.162 4.178 4.340 -0.000 0.000 0.230 153 L C 1.261 178.105 176.870 -0.043 0.000 1.163 153 L CA 1.548 56.411 54.840 0.039 0.000 0.826 153 L CB -0.733 41.367 42.059 0.067 0.000 0.943 153 L HN 0.657 nan 8.230 nan 0.000 0.452 154 E N -1.387 118.679 120.200 -0.223 0.000 2.502 154 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 154 E C 0.662 177.022 176.600 -0.400 0.000 1.062 154 E CA 0.276 56.462 56.400 -0.357 0.000 0.867 154 E CB -0.100 29.313 29.700 -0.479 0.000 0.888 154 E HN 0.610 nan 8.360 nan 0.000 0.510 155 W N 1.156 122.449 121.300 -0.012 0.000 3.433 155 W HA 0.236 4.895 4.660 -0.000 0.000 0.376 155 W C 0.078 176.591 176.519 -0.009 0.000 1.160 155 W CA -0.363 56.988 57.345 0.011 0.000 1.832 155 W CB 0.261 29.758 29.460 0.061 0.000 1.011 155 W HN -0.083 nan 8.180 nan 0.000 0.766 156 L N 2.024 123.262 121.223 0.025 0.000 2.356 156 L HA 0.437 4.777 4.340 -0.000 0.000 0.264 156 L C 0.929 177.514 176.870 -0.476 0.000 1.029 156 L CA -0.557 54.224 54.840 -0.099 0.000 0.897 156 L CB 0.480 42.535 42.059 -0.007 0.000 1.256 156 L HN 0.096 nan 8.230 nan 0.000 0.444 157 G N 2.706 110.778 108.800 -1.214 0.000 2.138 157 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.256 157 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.256 157 G C 0.686 174.906 174.900 -1.134 0.000 1.141 157 G CA 0.184 44.124 45.100 -1.933 0.000 0.967 157 G HN 0.970 nan 8.290 nan 0.000 0.435 158 N N 0.241 118.660 118.700 -0.469 0.000 2.677 158 N HA -0.232 4.508 4.740 -0.000 0.000 0.249 158 N C 0.325 175.740 175.510 -0.158 0.000 1.073 158 N CA 0.592 53.518 53.050 -0.207 0.000 0.737 158 N CB -0.770 37.679 38.487 -0.064 0.000 0.999 158 N HN 0.421 nan 8.380 nan 0.000 0.543 159 c N 0.923 119.400 118.600 -0.204 0.000 2.667 159 c HA 0.466 5.036 4.570 -0.000 0.000 0.261 159 c C 0.069 174.054 174.090 -0.176 0.000 1.590 159 c CA -0.090 56.197 56.329 -0.070 0.000 1.668 159 c CB -0.812 41.781 42.510 0.139 0.000 2.962 159 c HN 0.365 nan 8.230 nan 0.000 0.525 160 S N -0.692 114.861 115.700 -0.245 0.000 2.614 160 S HA 0.709 5.179 4.470 -0.000 0.000 0.280 160 S C -0.294 174.242 174.600 -0.107 0.000 1.111 160 S CA 0.092 58.173 58.200 -0.199 0.000 0.847 160 S CB 1.274 64.390 63.200 -0.141 0.000 1.079 160 S HN 0.734 nan 8.310 nan 0.000 0.452 161 G N 0.610 109.410 108.800 0.000 0.000 2.450 161 G HA2 0.501 4.461 3.960 -0.000 0.000 0.273 161 G HA3 0.501 4.461 3.960 -0.000 0.000 0.273 161 G C -2.460 172.480 174.900 0.068 0.000 1.221 161 G CA -0.477 44.629 45.100 0.010 0.000 0.900 161 G HN 0.642 nan 8.290 nan 0.000 0.483 162 L N 2.253 123.493 121.223 0.029 0.000 2.388 162 L HA 0.562 4.901 4.340 -0.000 0.000 0.267 162 L C -0.548 176.315 176.870 -0.013 0.000 0.995 162 L CA -0.383 54.464 54.840 0.013 0.000 0.864 162 L CB 0.156 42.213 42.059 -0.003 0.000 1.216 162 L HN 0.764 nan 8.230 nan 0.000 0.430 163 N N 2.216 120.887 118.700 -0.048 0.000 3.223 163 N HA 0.408 5.148 4.740 -0.000 0.000 0.350 163 N C -0.347 175.110 175.510 -0.089 0.000 1.425 163 N CA -0.719 52.292 53.050 -0.064 0.000 0.668 163 N CB 0.866 39.313 38.487 -0.067 0.000 1.435 163 N HN 0.445 nan 8.380 nan 0.000 0.569 164 D N 0.168 120.515 120.400 -0.089 0.000 3.009 164 D HA 0.183 4.823 4.640 -0.000 0.000 0.243 164 D C -0.197 176.035 176.300 -0.113 0.000 1.204 164 D CA 0.229 54.183 54.000 -0.077 0.000 1.171 164 D CB 0.151 40.926 40.800 -0.041 0.000 0.954 164 D HN 0.343 nan 8.370 nan 0.000 0.241 165 E N -0.510 119.642 120.200 -0.080 0.000 2.411 165 E HA 0.198 4.548 4.350 -0.000 0.000 0.204 165 E C -0.643 175.915 176.600 -0.070 0.000 1.059 165 E CA -0.013 56.338 56.400 -0.081 0.000 1.112 165 E CB 0.586 30.260 29.700 -0.043 0.000 1.168 165 E HN 0.058 nan 8.360 nan 0.000 0.445 166 T N -0.647 113.850 114.554 -0.095 0.000 4.445 166 T HA 0.085 4.435 4.350 -0.000 0.000 0.365 166 T C -0.916 173.812 174.700 0.048 0.000 0.885 166 T CA -0.637 61.466 62.100 0.006 0.000 0.987 166 T CB -0.306 68.603 68.868 0.068 0.000 1.150 166 T HN 0.038 nan 8.240 nan 0.000 0.464 167 Y N 2.037 122.431 120.300 0.156 0.000 2.812 167 Y HA 0.314 4.864 4.550 -0.000 0.000 0.348 167 Y C 1.779 177.684 175.900 0.008 0.000 1.274 167 Y CA 0.963 59.089 58.100 0.043 0.000 1.489 167 Y CB 0.525 38.973 38.460 -0.019 0.000 1.348 167 Y HN 0.796 nan 8.280 nan 0.000 0.646 168 G N 2.185 111.004 108.800 0.032 0.000 2.985 168 G HA2 0.179 4.139 3.960 -0.000 0.000 0.282 168 G HA3 0.179 4.139 3.960 -0.000 0.000 0.282 168 G C -1.201 173.658 174.900 -0.069 0.000 0.791 168 G CA -0.254 44.856 45.100 0.016 0.000 1.934 168 G HN 0.499 nan 8.290 nan 0.000 0.563 169 Y N 1.280 121.682 120.300 0.169 0.000 2.341 169 Y HA 0.281 4.830 4.550 -0.000 0.000 0.340 169 Y C 0.547 176.457 175.900 0.016 0.000 0.997 169 Y CA -0.944 57.221 58.100 0.108 0.000 1.149 169 Y CB 1.405 39.943 38.460 0.129 0.000 1.171 169 Y HN 0.392 nan 8.280 nan 0.000 0.494 170 K N 2.431 122.929 120.400 0.163 0.000 5.002 170 K HA -0.251 4.069 4.320 -0.000 0.000 0.357 170 K C -0.117 176.449 176.600 -0.058 0.000 0.735 170 K CA 0.682 57.017 56.287 0.079 0.000 0.918 170 K CB -0.573 32.007 32.500 0.133 0.000 2.011 170 K HN 0.652 nan 8.250 nan 0.000 0.337 171 D N 0.266 120.616 120.400 -0.082 0.000 2.162 171 D HA 0.017 4.657 4.640 -0.000 0.000 0.205 171 D C 0.983 177.250 176.300 -0.054 0.000 0.964 171 D CA 1.451 55.357 54.000 -0.157 0.000 0.847 171 D CB 0.302 41.060 40.800 -0.069 0.000 0.988 171 D HN 0.554 nan 8.370 nan 0.000 0.480 172 G N 0.491 109.279 108.800 -0.019 0.000 2.626 172 G HA2 0.416 4.376 3.960 -0.000 0.000 0.304 172 G HA3 0.416 4.376 3.960 -0.000 0.000 0.304 172 G C -0.762 174.147 174.900 0.015 0.000 1.385 172 G CA -0.539 44.542 45.100 -0.031 0.000 0.957 172 G HN -0.126 nan 8.290 nan 0.000 0.504 173 K N 1.534 121.947 120.400 0.022 0.000 5.707 173 K HA -0.106 4.214 4.320 -0.000 0.000 0.660 173 K C -2.679 173.997 176.600 0.126 0.000 1.386 173 K CA -0.135 56.191 56.287 0.065 0.000 1.556 173 K CB -1.134 31.396 32.500 0.050 0.000 1.957 173 K HN 0.481 nan 8.250 nan 0.000 0.357 174 P HA 0.117 nan 4.420 nan 0.000 0.302 174 P C 0.002 177.413 177.300 0.185 0.000 1.301 174 P CA -0.418 62.787 63.100 0.175 0.000 0.770 174 P CB 0.512 32.303 31.700 0.153 0.000 1.458 175 c N -1.743 116.954 118.600 0.161 0.000 3.178 175 c HA 0.419 4.989 4.570 -0.000 0.000 0.428 175 c C -1.646 172.529 174.090 0.142 0.000 0.967 175 c CA -0.232 56.219 56.329 0.203 0.000 1.205 175 c CB 0.019 42.672 42.510 0.238 0.000 1.584 175 c HN 0.203 nan 8.230 nan 0.000 0.591 176 V N 7.547 127.591 119.914 0.216 0.000 2.509 176 V HA 0.393 4.513 4.120 -0.000 0.000 0.289 176 V C 0.097 176.318 176.094 0.212 0.000 1.026 176 V CA -0.332 62.070 62.300 0.170 0.000 0.872 176 V CB 1.433 33.338 31.823 0.137 0.000 1.017 176 V HN 0.845 nan 8.190 nan 0.000 0.436 177 I N 5.794 126.480 120.570 0.194 0.000 2.575 177 I HA 0.548 4.717 4.170 -0.000 0.000 0.285 177 I C -0.444 175.845 176.117 0.287 0.000 1.085 177 I CA 0.100 61.545 61.300 0.242 0.000 1.403 177 I CB 1.075 39.216 38.000 0.235 0.000 1.409 177 I HN 0.638 nan 8.210 nan 0.000 0.557 178 I N 6.131 126.904 120.570 0.338 0.000 2.648 178 I HA 0.546 4.716 4.170 -0.000 0.000 0.304 178 I C -1.260 175.110 176.117 0.420 0.000 1.009 178 I CA -0.645 60.903 61.300 0.413 0.000 1.114 178 I CB 1.834 40.136 38.000 0.503 0.000 1.293 178 I HN 0.912 nan 8.210 nan 0.000 0.449 179 K N 4.531 125.149 120.400 0.363 0.000 2.409 179 K HA 0.614 4.934 4.320 -0.000 0.000 0.252 179 K C -1.915 174.863 176.600 0.297 0.000 1.036 179 K CA -0.736 55.757 56.287 0.342 0.000 0.871 179 K CB 2.349 34.917 32.500 0.114 0.000 1.374 179 K HN 0.529 nan 8.250 nan 0.000 0.459 180 L N 1.310 122.590 121.223 0.094 0.000 2.322 180 L HA 0.478 4.817 4.340 -0.000 0.000 0.269 180 L C -1.150 175.724 176.870 0.006 0.000 1.012 180 L CA -0.376 54.502 54.840 0.063 0.000 0.815 180 L CB 1.638 43.657 42.059 -0.066 0.000 1.295 180 L HN 0.571 nan 8.230 nan 0.000 0.438 181 N N 2.431 121.141 118.700 0.017 0.000 2.402 181 N HA 0.222 4.961 4.740 -0.000 0.000 0.252 181 N C -0.901 174.595 175.510 -0.023 0.000 1.118 181 N CA -0.179 52.861 53.050 -0.016 0.000 0.945 181 N CB 0.325 38.788 38.487 -0.039 0.000 1.147 181 N HN 0.369 nan 8.380 nan 0.000 0.495 182 R N 1.217 121.714 120.500 -0.005 0.000 2.404 182 R HA 0.219 4.559 4.340 -0.000 0.000 0.315 182 R C -0.563 175.681 176.300 -0.094 0.000 1.032 182 R CA -0.281 55.823 56.100 0.007 0.000 0.992 182 R CB -0.189 30.208 30.300 0.162 0.000 0.959 182 R HN 0.055 nan 8.270 nan 0.000 0.428 183 V N 3.693 123.537 119.914 -0.116 0.000 2.815 183 V HA 0.202 4.322 4.120 -0.000 0.000 0.314 183 V C 0.380 176.331 176.094 -0.239 0.000 1.064 183 V CA -1.242 60.944 62.300 -0.190 0.000 0.952 183 V CB 2.222 33.929 31.823 -0.194 0.000 1.020 183 V HN 0.651 nan 8.190 nan 0.000 0.439 184 L N 3.977 125.013 121.223 -0.311 0.000 2.454 184 L HA 0.413 4.753 4.340 -0.000 0.000 0.284 184 L C 1.058 177.804 176.870 -0.207 0.000 1.139 184 L CA 1.415 56.049 54.840 -0.342 0.000 0.911 184 L CB -0.493 41.347 42.059 -0.365 0.000 1.262 184 L HN 1.155 nan 8.230 nan 0.000 0.453 185 G N 4.189 112.937 108.800 -0.088 0.000 2.142 185 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.225 185 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.225 185 G C -0.288 174.679 174.900 0.111 0.000 1.015 185 G CA -0.197 44.907 45.100 0.006 0.000 0.716 185 G HN 0.544 nan 8.290 nan 0.000 0.508 186 F N 1.892 121.794 119.950 -0.080 0.000 2.404 186 F HA 0.643 5.170 4.527 -0.000 0.000 0.358 186 F C 0.387 176.197 175.800 0.017 0.000 1.120 186 F CA -1.583 56.376 58.000 -0.068 0.000 1.144 186 F CB 0.763 39.682 39.000 -0.135 0.000 1.133 186 F HN 0.033 nan 8.300 nan 0.000 0.495 187 K N 8.163 128.397 120.400 -0.275 0.000 2.347 187 K HA 0.357 4.677 4.320 -0.000 0.000 0.262 187 K C -2.548 173.783 176.600 -0.449 0.000 1.052 187 K CA -1.780 54.372 56.287 -0.226 0.000 0.946 187 K CB 0.940 33.427 32.500 -0.023 0.000 1.220 187 K HN 0.353 nan 8.250 nan 0.000 0.450 188 P HA -0.007 nan 4.420 nan 0.000 0.268 188 P C -1.082 176.140 177.300 -0.130 0.000 1.204 188 P CA -0.149 62.764 63.100 -0.312 0.000 0.768 188 P CB 0.513 32.175 31.700 -0.064 0.000 0.842 189 K N 4.426 124.778 120.400 -0.080 0.000 2.575 189 K HA 0.373 4.693 4.320 -0.000 0.000 0.236 189 K C -2.551 174.037 176.600 -0.019 0.000 0.976 189 K CA -1.857 54.401 56.287 -0.049 0.000 0.985 189 K CB 1.161 33.643 32.500 -0.030 0.000 1.198 189 K HN 0.293 nan 8.250 nan 0.000 0.464 190 P HA 0.092 nan 4.420 nan 0.000 0.271 190 P C -2.519 174.783 177.300 0.003 0.000 1.233 190 P CA -1.167 61.932 63.100 -0.002 0.000 0.789 190 P CB -0.133 31.548 31.700 -0.032 0.000 0.951 191 P HA 0.123 nan 4.420 nan 0.000 0.271 191 P C -0.195 177.099 177.300 -0.010 0.000 1.218 191 P CA 0.024 63.139 63.100 0.025 0.000 0.780 191 P CB 0.364 32.091 31.700 0.046 0.000 0.901 192 K N 1.507 121.899 120.400 -0.013 0.000 2.140 192 K HA 0.194 4.514 4.320 -0.000 0.000 0.237 192 K C 0.364 176.938 176.600 -0.042 0.000 1.045 192 K CA -0.316 55.953 56.287 -0.030 0.000 0.896 192 K CB 0.027 32.513 32.500 -0.023 0.000 1.122 192 K HN 0.333 nan 8.250 nan 0.000 0.503 193 N N 2.645 121.312 118.700 -0.055 0.000 2.466 193 N HA 0.026 4.766 4.740 -0.000 0.000 0.263 193 N C 0.070 175.544 175.510 -0.060 0.000 1.178 193 N CA 0.372 53.375 53.050 -0.078 0.000 0.983 193 N CB 0.458 38.891 38.487 -0.091 0.000 1.331 193 N HN 0.426 nan 8.380 nan 0.000 0.500 194 E N -0.292 119.876 120.200 -0.053 0.000 4.003 194 E HA 0.179 4.529 4.350 -0.000 0.000 0.198 194 E C -0.493 176.097 176.600 -0.017 0.000 1.192 194 E CA -0.355 56.031 56.400 -0.025 0.000 0.769 194 E CB 0.050 29.747 29.700 -0.006 0.000 2.961 194 E HN 0.323 nan 8.360 nan 0.000 0.546 195 S N 1.184 116.883 115.700 -0.001 0.000 2.269 195 S HA 0.492 4.961 4.470 -0.000 0.000 0.194 195 S C -0.096 174.505 174.600 0.002 0.000 1.547 195 S CA -0.501 57.705 58.200 0.009 0.000 1.186 195 S CB 0.094 63.310 63.200 0.026 0.000 1.069 195 S HN 0.213 nan 8.310 nan 0.000 0.473 196 L N 1.190 122.385 121.223 -0.048 0.000 2.630 196 L HA 0.548 4.888 4.340 -0.000 0.000 0.170 196 L C 1.860 178.637 176.870 -0.156 0.000 1.724 196 L CA -0.341 54.429 54.840 -0.117 0.000 3.098 196 L CB 0.182 42.104 42.059 -0.228 0.000 2.970 196 L HN 0.485 nan 8.230 nan 0.000 0.834 197 E N -1.475 118.527 120.200 -0.329 0.000 2.940 197 E HA 0.002 4.352 4.350 -0.000 0.000 0.203 197 E C 0.111 176.458 176.600 -0.422 0.000 0.995 197 E CA 0.182 56.385 56.400 -0.329 0.000 1.396 197 E CB 0.814 30.290 29.700 -0.374 0.000 1.310 197 E HN 0.366 nan 8.360 nan 0.000 0.613 198 T N 1.315 115.532 114.554 -0.562 0.000 3.176 198 T HA 0.089 4.439 4.350 -0.000 0.000 0.301 198 T C -0.354 174.249 174.700 -0.163 0.000 1.115 198 T CA -0.372 61.479 62.100 -0.415 0.000 1.027 198 T CB -0.997 67.627 68.868 -0.407 0.000 1.063 198 T HN 0.099 nan 8.240 nan 0.000 0.669 199 Y N 5.893 126.087 120.300 -0.176 0.000 2.986 199 Y HA 0.109 4.659 4.550 -0.000 0.000 0.342 199 Y C -2.025 173.828 175.900 -0.078 0.000 1.275 199 Y CA -1.263 56.773 58.100 -0.107 0.000 1.527 199 Y CB 0.324 38.740 38.460 -0.073 0.000 1.296 199 Y HN 0.482 nan 8.280 nan 0.000 0.628 200 P HA -0.062 nan 4.420 nan 0.000 0.231 200 P C -0.626 176.500 177.300 -0.290 0.000 1.210 200 P CA 0.736 63.464 63.100 -0.621 0.000 1.332 200 P CB -0.153 31.072 31.700 -0.791 0.000 1.594 201 V N 4.419 124.310 119.914 -0.040 0.000 2.711 201 V HA 0.439 4.559 4.120 -0.000 0.000 0.335 201 V C 0.101 176.215 176.094 0.034 0.000 1.235 201 V CA -0.248 62.092 62.300 0.065 0.000 1.250 201 V CB -0.647 31.262 31.823 0.143 0.000 1.469 201 V HN 0.540 nan 8.190 nan 0.000 0.646 202 M N 0.639 120.250 119.600 0.018 0.000 3.183 202 M HA -0.046 4.434 4.480 -0.000 0.000 0.258 202 M C -1.017 175.349 176.300 0.111 0.000 0.440 202 M CA 0.128 55.471 55.300 0.072 0.000 0.981 202 M CB -0.667 31.976 32.600 0.071 0.000 3.476 202 M HN 0.255 nan 8.290 nan 0.000 0.362 203 K N 1.772 122.186 120.400 0.022 0.000 2.111 203 K HA 0.165 4.485 4.320 -0.000 0.000 0.249 203 K C -0.645 175.989 176.600 0.056 0.000 1.157 203 K CA -0.100 56.193 56.287 0.010 0.000 1.048 203 K CB -0.502 31.944 32.500 -0.091 0.000 1.498 203 K HN 0.492 nan 8.250 nan 0.000 0.344 204 Y N 3.369 123.649 120.300 -0.035 0.000 2.678 204 Y HA -0.267 4.283 4.550 -0.000 0.000 0.365 204 Y C 1.316 177.142 175.900 -0.124 0.000 1.337 204 Y CA -0.082 57.939 58.100 -0.131 0.000 1.906 204 Y CB -0.365 37.837 38.460 -0.431 0.000 1.556 204 Y HN 0.491 nan 8.280 nan 0.000 0.428 205 N N 4.263 123.004 118.700 0.068 0.000 2.037 205 N HA -0.192 4.547 4.740 -0.000 0.000 0.196 205 N C -0.949 174.577 175.510 0.027 0.000 1.034 205 N CA 2.244 55.305 53.050 0.019 0.000 0.861 205 N CB -0.758 37.704 38.487 -0.042 0.000 1.039 205 N HN 0.460 nan 8.380 nan 0.000 0.427 206 P HA 0.098 nan 4.420 nan 0.000 0.218 206 P C -0.140 176.944 177.300 -0.360 0.000 1.147 206 P CA 0.962 63.941 63.100 -0.202 0.000 0.863 206 P CB 0.183 31.735 31.700 -0.247 0.000 0.812 207 Y N -0.985 119.407 120.300 0.153 0.000 2.672 207 Y HA 0.524 5.074 4.550 -0.000 0.000 0.272 207 Y C -0.084 175.456 175.900 -0.600 0.000 1.055 207 Y CA -0.435 57.556 58.100 -0.181 0.000 1.151 207 Y CB 1.011 39.427 38.460 -0.073 0.000 1.190 207 Y HN -0.306 nan 8.280 nan 0.000 0.574 208 V N 1.187 120.855 119.914 -0.410 0.000 3.000 208 V HA 0.330 4.450 4.120 -0.000 0.000 0.300 208 V C -1.543 174.449 176.094 -0.171 0.000 1.251 208 V CA -0.908 61.139 62.300 -0.422 0.000 0.972 208 V CB 3.007 34.337 31.823 -0.821 0.000 1.065 208 V HN -0.010 nan 8.190 nan 0.000 0.431 209 L N 7.587 128.768 121.223 -0.071 0.000 2.265 209 L HA 0.641 4.981 4.340 -0.000 0.000 0.289 209 L C -2.358 174.509 176.870 -0.005 0.000 1.033 209 L CA -1.653 53.202 54.840 0.025 0.000 0.814 209 L CB 1.542 43.692 42.059 0.152 0.000 1.203 209 L HN 0.422 nan 8.230 nan 0.000 0.423 210 P HA 0.303 nan 4.420 nan 0.000 0.274 210 P C -1.291 176.085 177.300 0.127 0.000 1.237 210 P CA -0.332 62.783 63.100 0.025 0.000 0.793 210 P CB 1.077 32.776 31.700 -0.003 0.000 0.977 211 V N 1.908 121.872 119.914 0.084 0.000 2.509 211 V HA 0.226 4.346 4.120 -0.000 0.000 0.289 211 V C -0.846 175.382 176.094 0.224 0.000 1.026 211 V CA -0.371 62.052 62.300 0.206 0.000 0.872 211 V CB 0.965 32.875 31.823 0.146 0.000 1.017 211 V HN 0.575 nan 8.190 nan 0.000 0.436 212 H N 3.526 122.742 119.070 0.243 0.000 2.476 212 H HA 0.591 5.147 4.556 -0.000 0.000 0.328 212 H C -0.516 174.973 175.328 0.268 0.000 1.073 212 H CA -0.223 55.938 56.048 0.189 0.000 1.229 212 H CB 1.208 31.023 29.762 0.090 0.000 1.432 212 H HN 0.736 nan 8.280 nan 0.000 0.477 213 c N 3.990 122.526 118.600 -0.106 0.000 2.350 213 c HA 0.618 5.188 4.570 -0.000 0.000 0.348 213 c C 0.565 174.588 174.090 -0.112 0.000 1.260 213 c CA -0.336 55.987 56.329 -0.010 0.000 1.966 213 c CB 0.391 42.935 42.510 0.055 0.000 2.380 213 c HN 0.886 nan 8.230 nan 0.000 0.535 214 T N 0.598 115.161 114.554 0.015 0.000 2.841 214 T HA 0.611 4.961 4.350 -0.000 0.000 0.296 214 T C 0.843 175.564 174.700 0.034 0.000 1.166 214 T CA 0.385 62.502 62.100 0.028 0.000 1.007 214 T CB 1.484 70.400 68.868 0.081 0.000 1.253 214 T HN 0.738 nan 8.240 nan 0.000 0.511 215 G N 1.233 110.049 108.800 0.028 0.000 2.557 215 G HA2 0.255 4.215 3.960 -0.000 0.000 0.213 215 G HA3 0.255 4.215 3.960 -0.000 0.000 0.213 215 G C -0.002 174.904 174.900 0.010 0.000 1.221 215 G CA 0.306 45.415 45.100 0.014 0.000 0.832 215 G HN 0.747 nan 8.290 nan 0.000 0.556 216 K N 0.173 120.582 120.400 0.013 0.000 2.950 216 K HA 0.436 4.756 4.320 -0.000 0.000 0.199 216 K C -0.192 176.415 176.600 0.012 0.000 1.144 216 K CA -0.701 55.590 56.287 0.007 0.000 0.983 216 K CB 1.368 33.868 32.500 -0.001 0.000 1.187 216 K HN 0.179 nan 8.250 nan 0.000 0.595 217 R N 0.240 120.752 120.500 0.020 0.000 4.039 217 R HA -0.167 4.173 4.340 -0.000 0.000 0.385 217 R C 0.167 176.493 176.300 0.043 0.000 0.241 217 R CA 1.033 57.149 56.100 0.026 0.000 1.241 217 R CB -1.248 29.057 30.300 0.009 0.000 1.110 217 R HN 0.630 nan 8.270 nan 0.000 0.508 218 D N 1.085 121.510 120.400 0.041 0.000 2.348 218 D HA 0.044 4.684 4.640 -0.000 0.000 0.211 218 D C -0.029 176.290 176.300 0.032 0.000 0.998 218 D CA 0.678 54.705 54.000 0.046 0.000 0.873 218 D CB 0.330 41.156 40.800 0.044 0.000 0.925 218 D HN 0.167 nan 8.370 nan 0.000 0.524 219 E N 0.655 120.869 120.200 0.023 0.000 2.371 219 E HA 0.017 4.367 4.350 -0.000 0.000 0.257 219 E C -0.221 176.389 176.600 0.016 0.000 1.134 219 E CA -0.297 56.113 56.400 0.017 0.000 0.919 219 E CB 0.341 30.048 29.700 0.011 0.000 1.025 219 E HN 0.015 nan 8.360 nan 0.000 0.438 220 D N 2.508 122.915 120.400 0.013 0.000 2.422 220 D HA -0.063 4.577 4.640 -0.000 0.000 0.283 220 D C 0.165 176.471 176.300 0.010 0.000 1.428 220 D CA 0.529 54.536 54.000 0.011 0.000 1.117 220 D CB -0.012 40.793 40.800 0.008 0.000 1.120 220 D HN 0.170 nan 8.370 nan 0.000 0.543 221 K N 1.849 122.257 120.400 0.013 0.000 2.098 221 K HA 0.178 4.498 4.320 -0.000 0.000 0.261 221 K C -0.115 176.489 176.600 0.008 0.000 0.987 221 K CA -0.491 55.803 56.287 0.010 0.000 0.916 221 K CB 0.923 33.432 32.500 0.015 0.000 1.039 221 K HN -0.046 nan 8.250 nan 0.000 0.455 222 E N 1.758 121.960 120.200 0.003 0.000 2.705 222 E HA -0.001 4.349 4.350 -0.000 0.000 0.272 222 E C -0.305 176.296 176.600 0.003 0.000 1.528 222 E CA -0.045 56.356 56.400 0.001 0.000 1.750 222 E CB -0.351 29.347 29.700 -0.003 0.000 1.439 222 E HN 0.498 nan 8.360 nan 0.000 0.449 223 K N 0.971 121.376 120.400 0.008 0.000 2.325 223 K HA -0.121 4.199 4.320 -0.000 0.000 0.258 223 K C -0.009 176.595 176.600 0.007 0.000 1.250 223 K CA 0.283 56.576 56.287 0.011 0.000 1.260 223 K CB 0.043 32.552 32.500 0.016 0.000 0.785 223 K HN 0.234 nan 8.250 nan 0.000 0.501 224 V N 4.208 124.126 119.914 0.006 0.000 2.988 224 V HA 0.355 4.475 4.120 -0.000 0.000 0.356 224 V C 0.165 176.265 176.094 0.010 0.000 1.380 224 V CA 0.280 62.581 62.300 0.002 0.000 1.184 224 V CB 0.417 32.236 31.823 -0.007 0.000 1.204 224 V HN 0.847 nan 8.190 nan 0.000 0.530 225 G N -0.649 108.164 108.800 0.023 0.000 2.714 225 G HA2 0.588 4.548 3.960 -0.000 0.000 0.292 225 G HA3 0.588 4.548 3.960 -0.000 0.000 0.292 225 G C -0.945 173.966 174.900 0.019 0.000 1.308 225 G CA -0.421 44.707 45.100 0.046 0.000 0.964 225 G HN 0.117 nan 8.290 nan 0.000 0.484 226 T N 1.799 116.358 114.554 0.008 0.000 2.864 226 T HA 0.375 4.724 4.350 -0.000 0.000 0.299 226 T C 0.360 174.967 174.700 -0.155 0.000 1.011 226 T CA -0.352 61.718 62.100 -0.050 0.000 0.975 226 T CB 0.751 69.595 68.868 -0.041 0.000 0.962 226 T HN 0.562 nan 8.240 nan 0.000 0.448 227 M N 2.754 122.236 119.600 -0.195 0.000 2.156 227 M HA 0.561 5.041 4.480 -0.000 0.000 0.345 227 M C -0.510 175.487 176.300 -0.504 0.000 1.398 227 M CA 0.013 55.066 55.300 -0.412 0.000 1.148 227 M CB 0.435 32.881 32.600 -0.256 0.000 1.663 227 M HN 0.317 nan 8.290 nan 0.000 0.464 228 E N 3.598 123.329 120.200 -0.781 0.000 2.246 228 E HA 0.468 4.817 4.350 -0.000 0.000 0.266 228 E C -1.715 174.302 176.600 -0.972 0.000 0.880 228 E CA -0.565 55.431 56.400 -0.674 0.000 0.762 228 E CB 2.239 31.664 29.700 -0.460 0.000 1.180 228 E HN 0.651 nan 8.360 nan 0.000 0.416 229 Y N 1.138 121.093 120.300 -0.575 0.000 2.654 229 Y HA 0.620 5.170 4.550 -0.000 0.000 0.327 229 Y C -0.143 175.297 175.900 -0.768 0.000 1.122 229 Y CA -0.667 57.120 58.100 -0.522 0.000 1.227 229 Y CB 1.072 39.395 38.460 -0.229 0.000 1.370 229 Y HN 0.421 nan 8.280 nan 0.000 0.528 230 F N -1.191 118.874 119.950 0.193 0.000 2.923 230 F HA 0.798 5.325 4.527 -0.000 0.000 0.323 230 F C 0.425 176.319 175.800 0.157 0.000 1.189 230 F CA -0.818 57.271 58.000 0.149 0.000 0.930 230 F CB 1.685 40.765 39.000 0.133 0.000 1.414 230 F HN 0.619 nan 8.300 nan 0.000 0.496 231 G N -0.136 108.915 108.800 0.419 0.000 2.332 231 G HA2 0.274 4.234 3.960 -0.000 0.000 0.265 231 G HA3 0.274 4.234 3.960 -0.000 0.000 0.265 231 G C -2.537 172.524 174.900 0.268 0.000 1.329 231 G CA -1.000 44.277 45.100 0.295 0.000 0.949 231 G HN 0.694 nan 8.290 nan 0.000 0.476 232 L N 2.179 123.449 121.223 0.078 0.000 2.270 232 L HA 0.549 4.888 4.340 -0.000 0.000 0.286 232 L C 1.350 178.187 176.870 -0.054 0.000 1.059 232 L CA 1.543 56.226 54.840 -0.261 0.000 0.839 232 L CB -0.428 41.360 42.059 -0.451 0.000 1.221 232 L HN 2.367 nan 8.230 nan 0.000 0.431 233 G N 3.209 112.058 108.800 0.082 0.000 2.141 233 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.231 233 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.231 233 G C 0.911 175.884 174.900 0.121 0.000 0.984 233 G CA 0.029 45.250 45.100 0.202 0.000 0.660 233 G HN 1.672 nan 8.290 nan 0.000 0.525 234 G N -1.542 107.348 108.800 0.151 0.000 2.198 234 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.257 234 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.257 234 G C 0.080 174.931 174.900 -0.082 0.000 1.042 234 G CA 0.686 45.825 45.100 0.064 0.000 0.791 234 G HN 1.328 nan 8.290 nan 0.000 0.502 235 Y N -0.421 119.932 120.300 0.088 0.000 2.341 235 Y HA 0.491 5.040 4.550 -0.000 0.000 0.337 235 Y C -1.958 173.932 175.900 -0.016 0.000 1.014 235 Y CA -2.499 55.618 58.100 0.029 0.000 1.111 235 Y CB 2.254 40.713 38.460 -0.002 0.000 1.194 235 Y HN -0.018 nan 8.280 nan 0.000 0.462 236 P HA 0.259 nan 4.420 nan 0.000 0.238 236 P C 0.013 177.248 177.300 -0.109 0.000 1.794 236 P CA 0.303 63.376 63.100 -0.044 0.000 1.088 236 P CB 0.362 31.887 31.700 -0.292 0.000 1.923 237 G N 0.831 109.518 108.800 -0.190 0.000 2.392 237 G HA2 0.408 4.368 3.960 -0.000 0.000 0.260 237 G HA3 0.408 4.368 3.960 -0.000 0.000 0.260 237 G C -2.005 172.606 174.900 -0.481 0.000 1.226 237 G CA -0.493 44.389 45.100 -0.363 0.000 0.913 237 G HN 0.046 nan 8.290 nan 0.000 0.483 238 F N 0.844 120.793 119.950 -0.001 0.000 2.551 238 F HA 0.667 5.194 4.527 -0.000 0.000 0.316 238 F C -2.321 173.394 175.800 -0.141 0.000 1.089 238 F CA -2.512 55.482 58.000 -0.010 0.000 0.915 238 F CB 2.595 41.652 39.000 0.094 0.000 1.186 238 F HN 0.071 nan 8.300 nan 0.000 0.456 239 P HA 0.285 nan 4.420 nan 0.000 0.293 239 P C 0.039 177.172 177.300 -0.277 0.000 1.313 239 P CA -0.394 62.614 63.100 -0.153 0.000 0.787 239 P CB 0.956 32.562 31.700 -0.158 0.000 0.910 240 L N 2.633 123.701 121.223 -0.259 0.000 2.711 240 L HA -0.065 4.275 4.340 -0.000 0.000 0.242 240 L C 1.983 178.693 176.870 -0.265 0.000 1.153 240 L CA 1.175 55.849 54.840 -0.276 0.000 0.898 240 L CB -1.422 40.599 42.059 -0.064 0.000 1.044 240 L HN 0.443 nan 8.230 nan 0.000 0.437 241 Q N -2.626 116.925 119.800 -0.414 0.000 2.444 241 Q HA -0.059 4.281 4.340 -0.000 0.000 0.206 241 Q C 1.067 176.768 176.000 -0.499 0.000 0.948 241 Q CA 0.995 56.513 55.803 -0.476 0.000 0.946 241 Q CB -0.143 28.215 28.738 -0.634 0.000 1.027 241 Q HN 0.508 nan 8.270 nan 0.000 0.513 242 Y N -0.695 119.484 120.300 -0.202 0.000 2.607 242 Y HA 0.211 4.761 4.550 -0.000 0.000 0.276 242 Y C 0.455 176.532 175.900 0.295 0.000 1.117 242 Y CA -0.687 57.392 58.100 -0.034 0.000 1.273 242 Y CB 0.595 39.008 38.460 -0.079 0.000 1.282 242 Y HN -0.017 nan 8.280 nan 0.000 0.514 243 Y N 1.958 122.413 120.300 0.257 0.000 2.307 243 Y HA 0.312 4.862 4.550 -0.000 0.000 0.324 243 Y C -2.219 173.805 175.900 0.206 0.000 1.238 243 Y CA -2.963 55.276 58.100 0.232 0.000 1.280 243 Y CB 0.126 38.659 38.460 0.121 0.000 1.248 243 Y HN -0.205 nan 8.280 nan 0.000 0.508 244 P HA -0.023 nan 4.420 nan 0.000 0.277 244 P C -1.134 176.477 177.300 0.518 0.000 1.240 244 P CA -0.293 63.041 63.100 0.390 0.000 0.798 244 P CB 0.451 32.275 31.700 0.208 0.000 0.979 245 Y N 2.220 122.617 120.300 0.163 0.000 2.359 245 Y HA 0.149 4.699 4.550 -0.000 0.000 0.330 245 Y C -0.374 175.572 175.900 0.076 0.000 1.143 245 Y CA -0.666 57.448 58.100 0.023 0.000 1.318 245 Y CB 0.126 38.396 38.460 -0.317 0.000 1.234 245 Y HN 0.371 nan 8.280 nan 0.000 0.522 246 Y N 3.755 124.445 120.300 0.651 0.000 2.774 246 Y HA 0.433 4.983 4.550 -0.000 0.000 0.305 246 Y C 0.815 176.952 175.900 0.394 0.000 1.067 246 Y CA -0.127 58.233 58.100 0.433 0.000 1.304 246 Y CB 0.192 38.776 38.460 0.206 0.000 1.209 246 Y HN 0.899 nan 8.280 nan 0.000 0.543 247 G N 0.857 109.891 108.800 0.390 0.000 2.764 247 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.686 247 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.686 247 G C 0.340 175.496 174.900 0.427 0.000 1.258 247 G CA -0.480 44.745 45.100 0.210 0.000 0.846 247 G HN 0.408 nan 8.290 nan 0.000 0.596 248 K N 1.058 121.628 120.400 0.283 0.000 2.611 248 K HA 0.187 4.507 4.320 -0.000 0.000 0.193 248 K C 1.864 178.565 176.600 0.169 0.000 1.026 248 K CA 0.625 57.057 56.287 0.242 0.000 1.063 248 K CB -0.139 32.467 32.500 0.177 0.000 0.839 248 K HN 0.466 nan 8.250 nan 0.000 0.505 249 L N -0.187 121.150 121.223 0.189 0.000 2.453 249 L HA 0.080 4.420 4.340 -0.000 0.000 0.190 249 L C 0.757 177.750 176.870 0.206 0.000 1.093 249 L CA 0.641 55.587 54.840 0.178 0.000 0.834 249 L CB -0.107 42.064 42.059 0.186 0.000 1.090 249 L HN 0.141 nan 8.230 nan 0.000 0.489 250 L N 0.882 122.264 121.223 0.265 0.000 2.682 250 L HA 0.199 4.539 4.340 -0.000 0.000 0.240 250 L C 0.460 177.438 176.870 0.180 0.000 1.178 250 L CA 0.890 55.859 54.840 0.217 0.000 0.970 250 L CB -0.479 41.725 42.059 0.242 0.000 1.179 250 L HN 0.464 nan 8.230 nan 0.000 0.435 251 Q N -1.229 118.674 119.800 0.172 0.000 2.770 251 Q HA 0.086 4.426 4.340 -0.000 0.000 0.195 251 Q C -2.430 173.633 176.000 0.104 0.000 0.581 251 Q CA -0.608 55.275 55.803 0.132 0.000 1.052 251 Q CB 0.835 29.683 28.738 0.184 0.000 1.468 251 Q HN 0.118 nan 8.270 nan 0.000 0.337 252 P HA 0.027 nan 4.420 nan 0.000 0.280 252 P C 0.177 177.486 177.300 0.015 0.000 1.278 252 P CA 0.166 63.306 63.100 0.068 0.000 0.787 252 P CB 0.562 32.300 31.700 0.063 0.000 1.163 253 K N -4.070 116.330 120.400 0.000 0.000 3.595 253 K HA -0.261 4.059 4.320 -0.000 0.000 0.284 253 K C 0.433 176.926 176.600 -0.179 0.000 1.150 253 K CA 1.201 57.435 56.287 -0.088 0.000 1.056 253 K CB -2.776 29.626 32.500 -0.163 0.000 1.354 253 K HN 0.635 nan 8.250 nan 0.000 0.448 254 Y N 2.430 122.580 120.300 -0.251 0.000 2.811 254 Y HA 0.209 4.759 4.550 -0.000 0.000 0.334 254 Y C 0.521 176.294 175.900 -0.212 0.000 1.247 254 Y CA 0.368 58.289 58.100 -0.297 0.000 1.526 254 Y CB 0.367 38.574 38.460 -0.422 0.000 1.284 254 Y HN 0.111 nan 8.280 nan 0.000 0.586 255 L N 6.273 127.084 121.223 -0.686 0.000 2.354 255 L HA 0.463 4.803 4.340 -0.000 0.000 0.269 255 L C -0.661 175.820 176.870 -0.648 0.000 1.005 255 L CA -1.267 53.389 54.840 -0.306 0.000 0.819 255 L CB 2.226 44.286 42.059 0.000 0.000 1.311 255 L HN 0.644 nan 8.230 nan 0.000 0.423 256 Q N 0.696 120.467 119.800 -0.048 0.000 2.204 256 Q HA 0.615 4.955 4.340 -0.000 0.000 0.254 256 Q C -2.634 173.269 176.000 -0.161 0.000 0.981 256 Q CA -2.129 53.660 55.803 -0.024 0.000 0.897 256 Q CB 0.462 29.347 28.738 0.244 0.000 1.273 256 Q HN 0.259 nan 8.270 nan 0.000 0.464 257 P HA 0.131 nan 4.420 nan 0.000 0.272 257 P C -1.247 176.125 177.300 0.119 0.000 1.223 257 P CA -0.111 62.865 63.100 -0.207 0.000 0.784 257 P CB 0.460 32.003 31.700 -0.262 0.000 0.923 258 L N 1.581 123.021 121.223 0.360 0.000 2.327 258 L HA 0.630 4.970 4.340 -0.000 0.000 0.258 258 L C 0.174 177.350 176.870 0.510 0.000 1.024 258 L CA -0.280 54.858 54.840 0.496 0.000 0.825 258 L CB 1.720 44.025 42.059 0.409 0.000 1.386 258 L HN 0.343 nan 8.230 nan 0.000 0.417 259 M N 1.487 121.335 119.600 0.413 0.000 4.981 259 M HA 0.427 4.907 4.480 -0.000 0.000 0.584 259 M C -0.737 175.728 176.300 0.275 0.000 2.270 259 M CA -0.397 55.062 55.300 0.264 0.000 0.414 259 M CB 0.577 33.181 32.600 0.005 0.000 1.445 259 M HN 0.721 nan 8.290 nan 0.000 0.634 260 A N 0.827 123.842 122.820 0.325 0.000 2.586 260 A HA 0.338 4.658 4.320 -0.000 0.000 0.231 260 A C -0.134 177.602 177.584 0.253 0.000 1.055 260 A CA 0.415 52.647 52.037 0.324 0.000 0.756 260 A CB 0.162 19.392 19.000 0.382 0.000 0.988 260 A HN 0.477 nan 8.150 nan 0.000 0.509 261 V N 4.023 123.999 119.914 0.104 0.000 2.385 261 V HA 0.205 4.325 4.120 -0.000 0.000 0.277 261 V C 0.110 175.997 176.094 -0.345 0.000 1.012 261 V CA -0.352 61.799 62.300 -0.249 0.000 0.832 261 V CB 0.955 32.560 31.823 -0.364 0.000 1.028 261 V HN 1.016 nan 8.190 nan 0.000 0.436 262 Q N 3.317 122.943 119.800 -0.290 0.000 2.313 262 Q HA 0.375 4.715 4.340 -0.000 0.000 0.266 262 Q C -1.238 174.565 176.000 -0.328 0.000 0.989 262 Q CA -0.176 55.569 55.803 -0.097 0.000 0.890 262 Q CB 0.671 29.499 28.738 0.151 0.000 1.200 262 Q HN 0.615 nan 8.270 nan 0.000 0.396 263 F N 2.655 122.567 119.950 -0.063 0.000 2.309 263 F HA 0.171 4.698 4.527 -0.000 0.000 0.366 263 F C 0.739 176.510 175.800 -0.049 0.000 1.104 263 F CA -0.499 57.449 58.000 -0.086 0.000 1.179 263 F CB 1.194 40.147 39.000 -0.078 0.000 1.437 263 F HN 0.530 nan 8.300 nan 0.000 0.528 264 T N -0.983 113.593 114.554 0.036 0.000 3.258 264 T HA 0.106 4.456 4.350 -0.000 0.000 0.259 264 T C 0.242 174.954 174.700 0.019 0.000 0.963 264 T CA -0.882 61.236 62.100 0.030 0.000 0.919 264 T CB -0.880 67.991 68.868 0.004 0.000 1.110 264 T HN 0.460 nan 8.240 nan 0.000 0.550 265 N N 1.552 120.281 118.700 0.047 0.000 2.412 265 N HA -0.042 4.698 4.740 -0.000 0.000 0.254 265 N C 0.805 176.322 175.510 0.012 0.000 1.232 265 N CA -0.598 52.471 53.050 0.031 0.000 0.880 265 N CB 1.046 39.567 38.487 0.056 0.000 1.076 265 N HN 0.029 nan 8.380 nan 0.000 0.458 266 L N 0.455 121.679 121.223 0.002 0.000 2.633 266 L HA -0.005 4.335 4.340 -0.000 0.000 0.235 266 L C 1.391 178.255 176.870 -0.010 0.000 1.163 266 L CA 0.968 55.805 54.840 -0.004 0.000 0.859 266 L CB -1.939 40.117 42.059 -0.005 0.000 0.973 266 L HN 0.666 nan 8.230 nan 0.000 0.451 267 T N 0.828 115.377 114.554 -0.009 0.000 2.912 267 T HA 0.680 5.029 4.350 -0.000 0.000 0.280 267 T C -0.062 174.619 174.700 -0.031 0.000 0.989 267 T CA -0.348 61.741 62.100 -0.018 0.000 0.995 267 T CB 1.244 70.103 68.868 -0.016 0.000 1.077 267 T HN 0.214 nan 8.240 nan 0.000 0.531 268 M N 0.517 120.093 119.600 -0.040 0.000 2.956 268 M HA 0.382 4.862 4.480 -0.000 0.000 0.272 268 M C -1.484 174.783 176.300 -0.056 0.000 1.132 268 M CA -0.795 54.469 55.300 -0.060 0.000 0.805 268 M CB 1.280 33.837 32.600 -0.072 0.000 1.639 268 M HN 0.594 nan 8.290 nan 0.000 0.520 269 D N 0.337 120.695 120.400 -0.069 0.000 2.800 269 D HA -0.102 4.538 4.640 -0.000 0.000 0.232 269 D C -0.963 175.312 176.300 -0.042 0.000 1.137 269 D CA 1.510 55.476 54.000 -0.055 0.000 0.718 269 D CB -0.954 39.818 40.800 -0.046 0.000 1.084 269 D HN 0.825 nan 8.370 nan 0.000 0.432 270 T N 0.423 114.950 114.554 -0.045 0.000 3.041 270 T HA 0.207 4.557 4.350 -0.000 0.000 0.321 270 T C -0.588 174.088 174.700 -0.041 0.000 1.184 270 T CA -0.686 61.392 62.100 -0.036 0.000 1.050 270 T CB 2.863 71.712 68.868 -0.031 0.000 1.159 270 T HN 0.101 nan 8.240 nan 0.000 0.469 271 E N 3.821 124.001 120.200 -0.033 0.000 2.223 271 E HA 0.401 4.751 4.350 -0.000 0.000 0.282 271 E C -0.518 176.059 176.600 -0.037 0.000 1.046 271 E CA -0.636 55.743 56.400 -0.035 0.000 0.857 271 E CB 0.336 30.023 29.700 -0.022 0.000 1.055 271 E HN 0.516 nan 8.360 nan 0.000 0.409 272 I N 1.846 122.385 120.570 -0.052 0.000 2.534 272 I HA 0.424 4.594 4.170 -0.000 0.000 0.286 272 I C -0.743 175.338 176.117 -0.061 0.000 1.094 272 I CA -0.870 60.401 61.300 -0.048 0.000 1.055 272 I CB 1.207 39.181 38.000 -0.043 0.000 1.225 272 I HN 0.482 nan 8.210 nan 0.000 0.435 273 R N 4.979 125.453 120.500 -0.044 0.000 2.442 273 R HA 0.590 4.930 4.340 -0.000 0.000 0.291 273 R C -0.579 175.695 176.300 -0.043 0.000 1.069 273 R CA -0.085 55.987 56.100 -0.047 0.000 1.022 273 R CB 1.182 31.464 30.300 -0.030 0.000 0.976 273 R HN 0.812 nan 8.270 nan 0.000 0.443 274 I N 1.746 122.280 120.570 -0.060 0.000 2.608 274 I HA 0.295 4.464 4.170 -0.000 0.000 0.295 274 I C -1.019 175.088 176.117 -0.015 0.000 1.049 274 I CA -0.599 60.681 61.300 -0.033 0.000 1.063 274 I CB 1.817 39.792 38.000 -0.042 0.000 1.248 274 I HN 0.632 nan 8.210 nan 0.000 0.424 275 E N 6.862 127.083 120.200 0.034 0.000 2.176 275 E HA 0.318 4.668 4.350 -0.000 0.000 0.267 275 E C -1.760 174.929 176.600 0.149 0.000 0.893 275 E CA -0.616 55.834 56.400 0.083 0.000 0.761 275 E CB 1.838 31.574 29.700 0.060 0.000 1.133 275 E HN 0.723 nan 8.360 nan 0.000 0.409 276 c N 6.349 125.099 118.600 0.249 0.000 2.185 276 c HA 0.327 4.897 4.570 -0.000 0.000 0.357 276 c C 0.289 174.585 174.090 0.343 0.000 1.053 276 c CA -0.592 55.926 56.329 0.315 0.000 1.552 276 c CB -1.003 41.727 42.510 0.367 0.000 1.679 276 c HN 0.615 nan 8.230 nan 0.000 0.453 277 K N 1.726 122.294 120.400 0.281 0.000 2.380 277 K HA 0.459 4.779 4.320 -0.000 0.000 0.267 277 K C 0.218 176.969 176.600 0.251 0.000 0.990 277 K CA 0.121 56.540 56.287 0.220 0.000 0.946 277 K CB 0.636 33.173 32.500 0.062 0.000 0.937 277 K HN 0.663 nan 8.250 nan 0.000 0.491 278 A N 2.435 125.339 122.820 0.141 0.000 2.350 278 A HA 0.574 4.894 4.320 -0.000 0.000 0.324 278 A C -1.566 176.009 177.584 -0.015 0.000 1.118 278 A CA -0.627 51.516 52.037 0.177 0.000 0.783 278 A CB 0.557 19.670 19.000 0.189 0.000 1.236 278 A HN 0.568 nan 8.150 nan 0.000 0.457 279 Y N 0.224 120.611 120.300 0.144 0.000 2.549 279 Y HA 0.748 5.298 4.550 -0.000 0.000 0.339 279 Y C 0.849 176.794 175.900 0.076 0.000 1.053 279 Y CA 0.110 58.282 58.100 0.120 0.000 1.105 279 Y CB 2.581 41.104 38.460 0.104 0.000 1.258 279 Y HN 1.282 nan 8.280 nan 0.000 0.478 280 G N 0.763 109.681 108.800 0.196 0.000 2.350 280 G HA2 0.071 4.030 3.960 -0.000 0.000 0.305 280 G HA3 0.071 4.030 3.960 -0.000 0.000 0.305 280 G C -0.433 174.514 174.900 0.078 0.000 1.479 280 G CA -0.841 44.330 45.100 0.117 0.000 0.949 280 G HN 0.537 nan 8.290 nan 0.000 0.651 281 E N -0.302 119.935 120.200 0.062 0.000 2.107 281 E HA -0.062 4.288 4.350 -0.000 0.000 0.191 281 E C 1.050 177.685 176.600 0.060 0.000 0.982 281 E CA 0.769 57.200 56.400 0.052 0.000 0.809 281 E CB 0.089 29.813 29.700 0.039 0.000 0.756 281 E HN 0.278 nan 8.360 nan 0.000 0.459 282 N N 0.734 119.492 118.700 0.096 0.000 2.597 282 N HA 0.102 4.842 4.740 -0.000 0.000 0.269 282 N C -1.040 174.586 175.510 0.194 0.000 1.204 282 N CA 0.356 53.522 53.050 0.193 0.000 0.947 282 N CB 0.324 39.019 38.487 0.346 0.000 1.258 282 N HN 0.032 nan 8.380 nan 0.000 0.508 283 I N -0.221 120.369 120.570 0.033 0.000 2.534 283 I HA 0.488 4.657 4.170 -0.000 0.000 0.288 283 I C 0.675 176.603 176.117 -0.314 0.000 1.077 283 I CA -0.634 60.604 61.300 -0.104 0.000 1.051 283 I CB 1.400 39.343 38.000 -0.096 0.000 1.234 283 I HN 0.006 nan 8.210 nan 0.000 0.425 284 G N 5.315 113.842 108.800 -0.454 0.000 3.022 284 G HA2 0.795 4.755 3.960 -0.000 0.000 0.284 284 G HA3 0.795 4.755 3.960 -0.000 0.000 0.284 284 G C -2.086 172.307 174.900 -0.845 0.000 1.375 284 G CA -0.371 44.393 45.100 -0.560 0.000 0.902 284 G HN 0.351 nan 8.290 nan 0.000 0.538 285 Y N -1.341 118.943 120.300 -0.026 0.000 2.571 285 Y HA 0.698 5.248 4.550 -0.000 0.000 0.341 285 Y C 0.222 176.109 175.900 -0.023 0.000 1.076 285 Y CA -0.961 57.122 58.100 -0.029 0.000 1.029 285 Y CB 2.253 40.690 38.460 -0.038 0.000 1.308 285 Y HN 0.608 nan 8.280 nan 0.000 0.461 286 S N 0.080 115.860 115.700 0.133 0.000 2.621 286 S HA 0.269 4.739 4.470 -0.000 0.000 0.302 286 S C 0.499 175.132 174.600 0.055 0.000 1.093 286 S CA -0.562 57.681 58.200 0.072 0.000 1.017 286 S CB 1.654 64.877 63.200 0.038 0.000 1.077 286 S HN 0.898 nan 8.310 nan 0.000 0.517 287 E N 1.301 121.518 120.200 0.029 0.000 2.318 287 E HA 0.017 4.367 4.350 -0.000 0.000 0.193 287 E C 1.366 177.964 176.600 -0.005 0.000 0.998 287 E CA 0.541 56.944 56.400 0.005 0.000 0.859 287 E CB 0.083 29.784 29.700 0.002 0.000 0.812 287 E HN 0.714 nan 8.360 nan 0.000 0.492 288 K N -0.415 119.987 120.400 0.005 0.000 2.348 288 K HA 0.046 4.366 4.320 -0.000 0.000 0.194 288 K C 0.529 177.135 176.600 0.011 0.000 1.052 288 K CA 0.021 56.310 56.287 0.004 0.000 1.004 288 K CB 0.305 32.810 32.500 0.009 0.000 0.873 288 K HN -0.184 nan 8.250 nan 0.000 0.523 289 D N 2.422 122.834 120.400 0.020 0.000 2.435 289 D HA 0.067 4.707 4.640 -0.000 0.000 0.230 289 D C 0.146 176.446 176.300 -0.001 0.000 1.215 289 D CA -0.179 53.847 54.000 0.043 0.000 0.947 289 D CB 0.625 41.457 40.800 0.053 0.000 1.048 289 D HN 0.052 nan 8.370 nan 0.000 0.512 290 R N 2.763 123.214 120.500 -0.081 0.000 2.366 290 R HA -0.041 4.299 4.340 -0.000 0.000 0.201 290 R C 0.106 175.920 176.300 -0.810 0.000 1.057 290 R CA 0.374 56.229 56.100 -0.408 0.000 1.086 290 R CB -0.152 29.836 30.300 -0.520 0.000 0.914 290 R HN 0.456 nan 8.270 nan 0.000 0.476 291 F N -1.273 118.694 119.950 0.029 0.000 2.944 291 F HA 0.175 4.702 4.527 -0.000 0.000 0.332 291 F C 0.487 176.276 175.800 -0.018 0.000 1.215 291 F CA -0.638 57.357 58.000 -0.009 0.000 1.079 291 F CB 0.412 39.377 39.000 -0.059 0.000 1.272 291 F HN -0.133 nan 8.300 nan 0.000 0.509 292 Q N 1.314 121.187 119.800 0.122 0.000 2.361 292 Q HA 0.456 4.796 4.340 -0.000 0.000 0.250 292 Q C 1.078 177.109 176.000 0.052 0.000 1.023 292 Q CA 0.476 56.317 55.803 0.064 0.000 0.915 292 Q CB 0.756 29.516 28.738 0.037 0.000 1.238 292 Q HN 0.520 nan 8.270 nan 0.000 0.451 293 G N 4.138 112.941 108.800 0.004 0.000 2.273 293 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.280 293 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.280 293 G C -0.205 174.771 174.900 0.128 0.000 1.047 293 G CA 0.973 46.042 45.100 -0.052 0.000 0.869 293 G HN 0.858 nan 8.290 nan 0.000 0.502 294 R N -3.023 117.578 120.500 0.168 0.000 2.888 294 R HA 0.724 5.064 4.340 -0.000 0.000 0.277 294 R C -1.761 174.654 176.300 0.191 0.000 0.981 294 R CA -1.012 55.222 56.100 0.223 0.000 0.841 294 R CB 0.160 30.615 30.300 0.258 0.000 1.405 294 R HN 0.428 nan 8.270 nan 0.000 0.472 295 F N -0.171 119.860 119.950 0.134 0.000 2.782 295 F HA 0.718 5.245 4.527 -0.000 0.000 0.366 295 F C -1.202 174.595 175.800 -0.005 0.000 1.171 295 F CA -0.821 57.268 58.000 0.149 0.000 1.064 295 F CB 2.129 41.241 39.000 0.186 0.000 1.449 295 F HN 0.613 nan 8.300 nan 0.000 0.520 296 D N 0.933 121.659 120.400 0.545 0.000 2.104 296 D HA 0.379 5.019 4.640 -0.000 0.000 0.144 296 D C -1.807 174.573 176.300 0.134 0.000 1.137 296 D CA 0.125 54.206 54.000 0.135 0.000 1.014 296 D CB 1.185 41.929 40.800 -0.094 0.000 2.540 296 D HN 0.199 nan 8.370 nan 0.000 0.548 297 V N 2.811 122.697 119.914 -0.047 0.000 2.733 297 V HA 0.414 4.534 4.120 -0.000 0.000 0.306 297 V C -0.086 175.944 176.094 -0.107 0.000 1.084 297 V CA -0.871 61.376 62.300 -0.089 0.000 0.905 297 V CB 2.537 34.189 31.823 -0.285 0.000 1.010 297 V HN 0.186 nan 8.190 nan 0.000 0.424 298 K N 5.460 125.827 120.400 -0.055 0.000 2.172 298 K HA 0.742 5.062 4.320 -0.000 0.000 0.276 298 K C -0.758 175.787 176.600 -0.090 0.000 1.013 298 K CA -0.419 55.831 56.287 -0.062 0.000 0.913 298 K CB 1.673 34.163 32.500 -0.017 0.000 1.055 298 K HN 0.739 nan 8.250 nan 0.000 0.461 299 I N -0.833 119.666 120.570 -0.119 0.000 2.569 299 I HA 0.493 4.662 4.170 -0.000 0.000 0.290 299 I C -1.210 174.844 176.117 -0.105 0.000 1.088 299 I CA -0.675 60.534 61.300 -0.151 0.000 1.047 299 I CB 2.195 40.016 38.000 -0.297 0.000 1.237 299 I HN 0.680 nan 8.210 nan 0.000 0.421 300 E N 5.244 125.400 120.200 -0.073 0.000 2.415 300 E HA 0.312 4.661 4.350 -0.000 0.000 0.302 300 E C -1.441 175.113 176.600 -0.076 0.000 0.907 300 E CA -0.646 55.716 56.400 -0.064 0.000 0.798 300 E CB 2.451 32.129 29.700 -0.037 0.000 1.315 300 E HN 0.711 nan 8.360 nan 0.000 0.396 301 V N 2.365 122.196 119.914 -0.139 0.000 2.306 301 V HA 0.383 4.502 4.120 -0.000 0.000 0.286 301 V C 0.371 176.306 176.094 -0.266 0.000 1.404 301 V CA -0.725 61.397 62.300 -0.297 0.000 1.467 301 V CB 0.116 31.717 31.823 -0.370 0.000 1.459 301 V HN 0.582 nan 8.190 nan 0.000 0.518 302 K N 2.471 122.769 120.400 -0.170 0.000 2.166 302 K HA 0.072 4.392 4.320 -0.000 0.000 0.258 302 K C 0.754 177.270 176.600 -0.141 0.000 1.207 302 K CA 0.134 56.352 56.287 -0.116 0.000 1.227 302 K CB -0.234 32.232 32.500 -0.058 0.000 0.872 302 K HN 0.789 nan 8.250 nan 0.000 0.426 303 S N 0.000 115.614 115.700 -0.143 0.000 2.498 303 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 303 S CA 0.000 58.122 58.200 -0.130 0.000 1.107 303 S CB 0.000 63.135 63.200 -0.108 0.000 0.593 303 S HN 0.000 nan 8.310 nan 0.000 0.517