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 2isw_1_A DATA FIRST_RESID 2 DATA SEQUENCE PLCTLRQMLG EARKHKYGVG AFNVNNMEQI QGIMKAVVQL KSPVILQCSR DATA SEQUENCE GALKYSDMIY LKKLCEAALE KHPDIPICIH LDHGDTLESV KMAIDLGFSS DATA SEQUENCE VMIDASHHPF DENVRITKEV VAYAHARSVS VEAELGTLXX XXXXXXXXVQ DATA SEQUENCE LTEPQDAKKF VELTGVDALA VAIGTSHGAY KFKSXXXXRL AIDRVKTISD DATA SEQUENCE LTGIPLVMHG SSSVPKDVKD MINKYGGKMP DAVGVPIESI VHAIGEGVCK DATA SEQUENCE INVDSDSRMA MTGAIRKVFV EHPEKFDPRD YLGPGRDAIT EMLIPKIKAF DATA SEQUENCE GSAGHAGDYK VVSLEEAKAW Y VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.343 177.300 0.072 0.000 1.155 2 P CA 0.000 63.135 63.100 0.058 0.000 0.800 2 P CB 0.000 31.735 31.700 0.059 0.000 0.726 3 L N 1.101 122.364 121.223 0.066 0.000 2.513 3 L HA 0.451 4.792 4.340 0.001 0.000 0.272 3 L C -0.360 176.569 176.870 0.098 0.000 1.187 3 L CA 0.144 55.028 54.840 0.072 0.000 0.895 3 L CB -0.144 41.951 42.059 0.060 0.000 1.147 3 L HN 0.687 nan 8.230 nan 0.000 0.483 4 C N 4.463 123.833 119.300 0.118 0.000 2.634 4 C HA 0.795 5.256 4.460 0.001 0.000 0.313 4 C C 0.536 175.625 174.990 0.164 0.000 1.198 4 C CA -0.008 59.108 59.018 0.163 0.000 1.605 4 C CB 1.225 29.094 27.740 0.214 0.000 2.196 4 C HN 1.021 nan 8.230 nan 0.000 0.486 5 T N 2.505 117.180 114.554 0.202 0.000 2.868 5 T HA 0.258 4.609 4.350 0.001 0.000 0.292 5 T C 0.849 175.661 174.700 0.185 0.000 1.028 5 T CA -0.474 61.761 62.100 0.225 0.000 1.059 5 T CB 0.825 69.907 68.868 0.356 0.000 0.991 5 T HN 0.694 nan 8.240 nan 0.000 0.531 6 L N 0.648 121.972 121.223 0.168 0.000 2.156 6 L HA 0.167 4.508 4.340 0.001 0.000 0.208 6 L C 2.876 179.787 176.870 0.068 0.000 1.095 6 L CA 1.436 56.327 54.840 0.086 0.000 0.770 6 L CB -0.806 41.290 42.059 0.062 0.000 0.914 6 L HN 0.833 nan 8.230 nan 0.000 0.439 7 R N -0.899 119.685 120.500 0.139 0.000 2.081 7 R HA -0.237 4.103 4.340 0.001 0.000 0.235 7 R C 2.343 178.579 176.300 -0.106 0.000 1.131 7 R CA 2.030 58.156 56.100 0.043 0.000 0.960 7 R CB -0.262 30.113 30.300 0.126 0.000 0.856 7 R HN 0.579 nan 8.270 nan 0.000 0.436 8 Q N 0.128 119.906 119.800 -0.036 0.000 2.016 8 Q HA -0.196 4.145 4.340 0.001 0.000 0.200 8 Q C 2.211 178.055 176.000 -0.259 0.000 0.978 8 Q CA 1.818 57.516 55.803 -0.174 0.000 0.833 8 Q CB -0.101 28.644 28.738 0.012 0.000 0.895 8 Q HN 0.403 nan 8.270 nan 0.000 0.427 9 M N 0.069 119.609 119.600 -0.099 0.000 2.080 9 M HA -0.180 4.301 4.480 0.001 0.000 0.260 9 M C 1.699 177.941 176.300 -0.097 0.000 1.068 9 M CA 1.514 56.790 55.300 -0.040 0.000 1.109 9 M CB 0.051 32.713 32.600 0.103 0.000 1.342 9 M HN 0.319 nan 8.290 nan 0.000 0.405 10 L N -1.040 120.117 121.223 -0.110 0.000 2.313 10 L HA 0.027 4.368 4.340 0.001 0.000 0.214 10 L C 2.522 179.262 176.870 -0.216 0.000 1.119 10 L CA 0.693 55.440 54.840 -0.154 0.000 0.809 10 L CB -1.091 40.896 42.059 -0.120 0.000 0.933 10 L HN 0.471 nan 8.230 nan 0.000 0.449 11 G N -0.294 108.367 108.800 -0.232 0.000 2.408 11 G HA2 -0.194 3.767 3.960 0.001 0.000 0.217 11 G HA3 -0.194 3.767 3.960 0.001 0.000 0.217 11 G C 1.485 176.203 174.900 -0.302 0.000 1.150 11 G CA 0.234 45.175 45.100 -0.266 0.000 0.776 11 G HN 0.237 nan 8.290 nan 0.000 0.542 12 E N 0.833 120.839 120.200 -0.324 0.000 2.072 12 E HA -0.056 4.294 4.350 0.001 0.000 0.191 12 E C 2.965 179.322 176.600 -0.407 0.000 0.985 12 E CA 0.956 57.203 56.400 -0.255 0.000 0.801 12 E CB -0.374 29.180 29.700 -0.243 0.000 0.750 12 E HN 0.354 nan 8.360 nan 0.000 0.452 13 A N 1.563 124.017 122.820 -0.609 0.000 1.877 13 A HA -0.209 4.111 4.320 0.001 0.000 0.216 13 A C 2.221 179.390 177.584 -0.692 0.000 1.186 13 A CA 1.735 53.081 52.037 -1.150 0.000 0.620 13 A CB -0.505 18.108 19.000 -0.644 0.000 0.822 13 A HN 0.111 nan 8.150 nan 0.000 0.443 14 R N -0.256 119.996 120.500 -0.414 0.000 2.075 14 R HA -0.139 4.201 4.340 0.001 0.000 0.232 14 R C 2.292 178.422 176.300 -0.283 0.000 1.126 14 R CA 1.841 57.768 56.100 -0.289 0.000 0.963 14 R CB -0.249 29.919 30.300 -0.221 0.000 0.858 14 R HN 0.545 nan 8.270 nan 0.000 0.435 15 K N -0.735 119.459 120.400 -0.343 0.000 2.097 15 K HA -0.158 4.163 4.320 0.001 0.000 0.206 15 K C 0.950 177.271 176.600 -0.465 0.000 1.049 15 K CA 1.394 57.436 56.287 -0.407 0.000 0.933 15 K CB 0.059 32.247 32.500 -0.519 0.000 0.717 15 K HN 0.372 nan 8.250 nan 0.000 0.442 16 H N 0.415 119.375 119.070 -0.183 0.000 2.520 16 H HA 0.177 4.733 4.556 0.001 0.000 0.284 16 H C -0.283 175.020 175.328 -0.041 0.000 1.037 16 H CA 0.155 56.161 56.048 -0.069 0.000 1.168 16 H CB 0.571 30.346 29.762 0.022 0.000 1.497 16 H HN 0.140 nan 8.280 nan 0.000 0.547 17 K N 0.653 121.015 120.400 -0.063 0.000 3.077 17 K HA -0.222 4.098 4.320 0.001 0.000 0.264 17 K C -0.748 175.900 176.600 0.079 0.000 1.008 17 K CA 0.673 56.950 56.287 -0.016 0.000 0.740 17 K CB -2.070 30.453 32.500 0.038 0.000 1.273 17 K HN 0.484 nan 8.250 nan 0.000 0.477 18 Y N -2.562 117.733 120.300 -0.008 0.000 2.659 18 Y HA 0.784 5.334 4.550 0.001 0.000 0.333 18 Y C 0.467 176.360 175.900 -0.013 0.000 1.064 18 Y CA -0.969 57.136 58.100 0.009 0.000 1.141 18 Y CB 1.275 39.732 38.460 -0.005 0.000 1.316 18 Y HN -0.046 nan 8.280 nan 0.000 0.509 19 G N -0.014 108.963 108.800 0.294 0.000 2.481 19 G HA2 0.587 4.548 3.960 0.001 0.000 0.315 19 G HA3 0.587 4.548 3.960 0.001 0.000 0.315 19 G C -2.044 172.989 174.900 0.222 0.000 1.231 19 G CA -1.111 44.042 45.100 0.088 0.000 0.968 19 G HN 0.621 nan 8.290 nan 0.000 0.482 20 V N 0.631 120.581 119.914 0.060 0.000 2.448 20 V HA 0.645 4.765 4.120 0.001 0.000 0.295 20 V C 0.920 176.976 176.094 -0.063 0.000 1.025 20 V CA -0.562 61.811 62.300 0.121 0.000 0.859 20 V CB 1.415 33.305 31.823 0.112 0.000 0.988 20 V HN 0.997 nan 8.190 nan 0.000 0.431 21 G N 3.331 112.177 108.800 0.076 0.000 2.406 21 G HA2 0.520 4.481 3.960 0.001 0.000 0.251 21 G HA3 0.520 4.481 3.960 0.001 0.000 0.251 21 G C -0.067 174.322 174.900 -0.852 0.000 1.271 21 G CA 0.218 45.116 45.100 -0.337 0.000 0.859 21 G HN 1.145 nan 8.290 nan 0.000 0.540 22 A N 2.110 124.395 122.820 -0.891 0.000 2.291 22 A HA 0.733 5.054 4.320 0.001 0.000 0.311 22 A C -1.073 176.132 177.584 -0.632 0.000 1.224 22 A CA -0.618 51.058 52.037 -0.602 0.000 0.821 22 A CB 0.588 19.372 19.000 -0.359 0.000 1.172 22 A HN 0.527 nan 8.150 nan 0.000 0.494 23 F N 1.491 121.466 119.950 0.042 0.000 2.444 23 F HA 0.368 4.895 4.527 0.001 0.000 0.342 23 F C 0.324 176.147 175.800 0.038 0.000 1.121 23 F CA -0.918 57.109 58.000 0.044 0.000 0.997 23 F CB 1.542 40.569 39.000 0.045 0.000 1.130 23 F HN 0.542 nan 8.300 nan 0.000 0.454 24 N N 1.597 120.409 118.700 0.187 0.000 2.518 24 N HA 0.485 5.225 4.740 0.001 0.000 0.266 24 N C -0.876 174.710 175.510 0.127 0.000 1.196 24 N CA -0.268 52.859 53.050 0.128 0.000 0.947 24 N CB 1.085 39.624 38.487 0.086 0.000 1.098 24 N HN 0.429 nan 8.380 nan 0.000 0.450 25 V N -0.682 119.298 119.914 0.109 0.000 2.876 25 V HA 0.602 4.723 4.120 0.001 0.000 0.312 25 V C -0.157 175.995 176.094 0.096 0.000 1.085 25 V CA -0.783 61.574 62.300 0.095 0.000 0.945 25 V CB 2.378 34.259 31.823 0.097 0.000 1.017 25 V HN 0.657 nan 8.190 nan 0.000 0.428 26 N N 1.933 120.687 118.700 0.090 0.000 2.113 26 N HA 0.151 4.892 4.740 0.001 0.000 0.223 26 N C -0.287 175.354 175.510 0.218 0.000 1.310 26 N CA 0.455 53.582 53.050 0.128 0.000 0.896 26 N CB 0.952 39.419 38.487 -0.033 0.000 1.097 26 N HN 0.984 nan 8.380 nan 0.000 0.507 27 N N -0.810 117.983 118.700 0.155 0.000 3.387 27 N HA 0.081 4.822 4.740 0.001 0.000 0.294 27 N C 0.292 175.861 175.510 0.099 0.000 1.519 27 N CA -0.621 52.522 53.050 0.155 0.000 0.875 27 N CB 0.557 39.158 38.487 0.190 0.000 1.657 27 N HN -0.230 nan 8.380 nan 0.000 0.527 28 M N -0.012 119.634 119.600 0.077 0.000 2.067 28 M HA -0.045 4.436 4.480 0.001 0.000 0.260 28 M C 0.806 177.128 176.300 0.037 0.000 1.069 28 M CA 2.060 57.392 55.300 0.053 0.000 1.117 28 M CB -0.234 32.388 32.600 0.037 0.000 1.334 28 M HN 0.660 nan 8.290 nan 0.000 0.407 29 E N 0.229 120.446 120.200 0.027 0.000 2.150 29 E HA -0.202 4.149 4.350 0.001 0.000 0.193 29 E C 1.996 178.601 176.600 0.007 0.000 0.985 29 E CA 1.414 57.820 56.400 0.009 0.000 0.814 29 E CB -0.166 29.534 29.700 -0.001 0.000 0.752 29 E HN 0.640 nan 8.360 nan 0.000 0.466 30 Q N -0.048 119.765 119.800 0.020 0.000 2.079 30 Q HA -0.085 4.256 4.340 0.001 0.000 0.200 30 Q C 2.237 178.243 176.000 0.011 0.000 0.974 30 Q CA 1.041 56.851 55.803 0.011 0.000 0.840 30 Q CB -0.106 28.649 28.738 0.029 0.000 0.898 30 Q HN 0.334 nan 8.270 nan 0.000 0.430 31 I N 0.823 121.414 120.570 0.035 0.000 2.226 31 I HA -0.325 3.846 4.170 0.001 0.000 0.245 31 I C 2.348 178.480 176.117 0.025 0.000 1.100 31 I CA 1.352 62.676 61.300 0.040 0.000 1.374 31 I CB -0.224 37.812 38.000 0.059 0.000 1.057 31 I HN 0.255 nan 8.210 nan 0.000 0.413 32 Q N 0.362 120.176 119.800 0.023 0.000 2.124 32 Q HA -0.152 4.189 4.340 0.001 0.000 0.202 32 Q C 2.378 178.370 176.000 -0.014 0.000 0.977 32 Q CA 1.596 57.411 55.803 0.020 0.000 0.850 32 Q CB -0.428 28.319 28.738 0.014 0.000 0.901 32 Q HN 0.657 nan 8.270 nan 0.000 0.429 33 G N 0.776 109.555 108.800 -0.036 0.000 2.418 33 G HA2 -0.217 3.744 3.960 0.001 0.000 0.217 33 G HA3 -0.217 3.744 3.960 0.001 0.000 0.217 33 G C 1.389 176.215 174.900 -0.123 0.000 1.158 33 G CA 0.581 45.637 45.100 -0.073 0.000 0.771 33 G HN 0.219 nan 8.290 nan 0.000 0.545 34 I N 0.451 120.942 120.570 -0.132 0.000 2.202 34 I HA -0.133 4.038 4.170 0.001 0.000 0.242 34 I C 2.799 178.823 176.117 -0.155 0.000 1.091 34 I CA 0.760 61.930 61.300 -0.217 0.000 1.368 34 I CB -0.136 37.768 38.000 -0.160 0.000 1.058 34 I HN 0.081 nan 8.210 nan 0.000 0.410 35 M N 0.385 119.935 119.600 -0.084 0.000 2.159 35 M HA -0.210 4.271 4.480 0.001 0.000 0.263 35 M C 2.252 178.445 176.300 -0.178 0.000 1.063 35 M CA 1.589 56.819 55.300 -0.116 0.000 1.110 35 M CB -1.176 31.410 32.600 -0.025 0.000 1.374 35 M HN 0.184 nan 8.290 nan 0.000 0.411 36 K N 0.130 120.464 120.400 -0.110 0.000 2.097 36 K HA -0.093 4.227 4.320 0.001 0.000 0.206 36 K C 1.938 178.465 176.600 -0.122 0.000 1.049 36 K CA 1.441 57.667 56.287 -0.101 0.000 0.933 36 K CB 0.056 32.518 32.500 -0.062 0.000 0.717 36 K HN 0.229 nan 8.250 nan 0.000 0.442 37 A N 0.816 123.553 122.820 -0.139 0.000 1.873 37 A HA -0.104 4.217 4.320 0.001 0.000 0.215 37 A C 2.211 179.720 177.584 -0.124 0.000 1.186 37 A CA 1.693 53.645 52.037 -0.141 0.000 0.616 37 A CB -0.764 18.122 19.000 -0.190 0.000 0.823 37 A HN 0.273 nan 8.150 nan 0.000 0.442 38 V N -2.607 117.233 119.914 -0.124 0.000 2.626 38 V HA -0.111 4.009 4.120 0.001 0.000 0.252 38 V C 2.125 178.151 176.094 -0.113 0.000 1.067 38 V CA 1.888 64.140 62.300 -0.079 0.000 1.081 38 V CB -1.088 30.725 31.823 -0.017 0.000 0.686 38 V HN 0.171 nan 8.190 nan 0.000 0.468 39 V N 0.524 120.330 119.914 -0.181 0.000 2.379 39 V HA -0.254 3.866 4.120 0.001 0.000 0.245 39 V C 2.766 178.790 176.094 -0.117 0.000 1.044 39 V CA 2.411 64.593 62.300 -0.197 0.000 1.036 39 V CB -0.594 31.028 31.823 -0.335 0.000 0.664 39 V HN 0.688 nan 8.190 nan 0.000 0.453 40 Q N -0.200 119.537 119.800 -0.104 0.000 2.124 40 Q HA -0.166 4.175 4.340 0.001 0.000 0.202 40 Q C 1.889 177.845 176.000 -0.074 0.000 0.977 40 Q CA 1.676 57.433 55.803 -0.078 0.000 0.850 40 Q CB -0.062 28.631 28.738 -0.074 0.000 0.901 40 Q HN 0.595 nan 8.270 nan 0.000 0.429 41 L N 0.455 121.631 121.223 -0.078 0.000 2.592 41 L HA 0.143 4.484 4.340 0.001 0.000 0.227 41 L C -0.068 176.756 176.870 -0.077 0.000 1.127 41 L CA -0.032 54.764 54.840 -0.073 0.000 0.884 41 L CB 0.060 42.079 42.059 -0.066 0.000 1.065 41 L HN 0.135 nan 8.230 nan 0.000 0.457 42 K N 1.148 121.501 120.400 -0.078 0.000 3.490 42 K HA -0.192 4.129 4.320 0.001 0.000 0.273 42 K C 0.223 176.781 176.600 -0.070 0.000 0.916 42 K CA 0.533 56.773 56.287 -0.079 0.000 0.718 42 K CB -1.337 31.110 32.500 -0.088 0.000 1.477 42 K HN 0.394 nan 8.250 nan 0.000 0.452 43 S N -0.198 115.478 115.700 -0.041 0.000 2.607 43 S HA 0.679 5.150 4.470 0.001 0.000 0.303 43 S C -2.587 172.041 174.600 0.046 0.000 1.086 43 S CA -1.710 56.492 58.200 0.004 0.000 0.995 43 S CB 1.969 65.186 63.200 0.029 0.000 1.084 43 S HN -0.093 nan 8.310 nan 0.000 0.507 44 P HA 0.393 nan 4.420 nan 0.000 0.273 44 P C -1.196 176.194 177.300 0.151 0.000 1.250 44 P CA -0.372 62.816 63.100 0.146 0.000 0.793 44 P CB 0.653 32.505 31.700 0.252 0.000 1.011 45 V N 1.435 121.435 119.914 0.142 0.000 3.077 45 V HA 0.450 4.571 4.120 0.001 0.000 0.299 45 V C -1.383 174.776 176.094 0.108 0.000 1.276 45 V CA -0.691 61.706 62.300 0.161 0.000 0.993 45 V CB 1.917 33.857 31.823 0.195 0.000 1.076 45 V HN 0.236 nan 8.190 nan 0.000 0.434 46 I N 6.090 126.696 120.570 0.060 0.000 2.362 46 I HA 0.477 4.648 4.170 0.001 0.000 0.289 46 I C -0.668 175.476 176.117 0.046 0.000 0.994 46 I CA -0.457 60.845 61.300 0.004 0.000 1.158 46 I CB 1.690 39.624 38.000 -0.110 0.000 1.315 46 I HN 0.371 nan 8.210 nan 0.000 0.451 47 L N 7.266 128.522 121.223 0.055 0.000 2.272 47 L HA 0.445 4.786 4.340 0.001 0.000 0.289 47 L C -0.289 176.607 176.870 0.044 0.000 1.032 47 L CA -0.569 54.317 54.840 0.077 0.000 0.810 47 L CB 1.176 43.262 42.059 0.044 0.000 1.205 47 L HN 0.607 nan 8.230 nan 0.000 0.422 48 Q N 2.503 122.356 119.800 0.088 0.000 2.345 48 Q HA 0.689 5.030 4.340 0.001 0.000 0.268 48 Q C -1.407 174.669 176.000 0.126 0.000 1.054 48 Q CA -0.873 55.005 55.803 0.126 0.000 0.835 48 Q CB 2.456 31.314 28.738 0.200 0.000 1.339 48 Q HN 0.492 nan 8.270 nan 0.000 0.447 49 C N 1.856 121.261 119.300 0.174 0.000 2.364 49 C HA 0.617 5.078 4.460 0.001 0.000 0.324 49 C C 0.464 175.574 174.990 0.200 0.000 1.234 49 C CA -0.683 58.459 59.018 0.207 0.000 1.417 49 C CB 0.907 28.833 27.740 0.311 0.000 2.101 49 C HN 0.967 nan 8.230 nan 0.000 0.466 50 S N 3.073 118.862 115.700 0.148 0.000 2.655 50 S HA 0.333 4.804 4.470 0.001 0.000 0.265 50 S C 1.037 175.704 174.600 0.111 0.000 1.240 50 S CA -0.528 57.748 58.200 0.128 0.000 0.986 50 S CB 0.726 63.993 63.200 0.112 0.000 0.985 50 S HN 0.751 nan 8.310 nan 0.000 0.562 51 R N 0.378 120.930 120.500 0.087 0.000 2.120 51 R HA -0.035 4.306 4.340 0.001 0.000 0.234 51 R C 2.392 178.738 176.300 0.077 0.000 1.123 51 R CA 1.227 57.364 56.100 0.063 0.000 0.975 51 R CB -1.080 29.247 30.300 0.044 0.000 0.866 51 R HN 0.851 nan 8.270 nan 0.000 0.446 52 G N 0.934 109.781 108.800 0.079 0.000 2.408 52 G HA2 -0.209 3.752 3.960 0.001 0.000 0.217 52 G HA3 -0.209 3.752 3.960 0.001 0.000 0.217 52 G C 1.556 176.527 174.900 0.118 0.000 1.150 52 G CA 0.653 45.803 45.100 0.082 0.000 0.776 52 G HN 0.384 nan 8.290 nan 0.000 0.542 53 A N 0.459 123.349 122.820 0.116 0.000 1.969 53 A HA 0.171 4.491 4.320 0.001 0.000 0.218 53 A C 2.361 180.074 177.584 0.214 0.000 1.169 53 A CA 0.974 53.106 52.037 0.158 0.000 0.635 53 A CB -0.295 18.788 19.000 0.138 0.000 0.810 53 A HN 0.352 nan 8.150 nan 0.000 0.445 54 L N -0.931 120.394 121.223 0.170 0.000 2.217 54 L HA -0.099 4.242 4.340 0.001 0.000 0.211 54 L C 2.513 179.468 176.870 0.142 0.000 1.107 54 L CA 1.534 56.468 54.840 0.157 0.000 0.783 54 L CB -0.284 41.837 42.059 0.104 0.000 0.919 54 L HN 0.458 nan 8.230 nan 0.000 0.442 55 K N -0.144 120.339 120.400 0.138 0.000 2.025 55 K HA -0.254 4.066 4.320 0.001 0.000 0.207 55 K C 2.296 178.991 176.600 0.158 0.000 1.049 55 K CA 1.429 57.790 56.287 0.123 0.000 0.933 55 K CB -0.276 32.289 32.500 0.108 0.000 0.714 55 K HN 0.127 nan 8.250 nan 0.000 0.438 56 Y N 1.193 121.532 120.300 0.065 0.000 2.256 56 Y HA -0.172 4.378 4.550 0.001 0.000 0.288 56 Y C 1.784 177.729 175.900 0.076 0.000 1.155 56 Y CA 1.821 59.958 58.100 0.060 0.000 1.203 56 Y CB -0.041 38.452 38.460 0.055 0.000 0.980 56 Y HN 0.211 nan 8.280 nan 0.000 0.530 57 S N -1.631 114.155 115.700 0.143 0.000 2.572 57 S HA 0.131 4.602 4.470 0.001 0.000 0.228 57 S C 0.139 174.877 174.600 0.230 0.000 0.963 57 S CA 0.195 58.473 58.200 0.130 0.000 0.939 57 S CB -0.213 63.127 63.200 0.234 0.000 0.804 57 S HN 0.489 nan 8.310 nan 0.000 0.480 58 D N 0.960 121.451 120.400 0.152 0.000 2.882 58 D HA -0.284 4.357 4.640 0.001 0.000 0.229 58 D C 0.800 177.154 176.300 0.091 0.000 1.167 58 D CA 1.181 55.261 54.000 0.133 0.000 0.759 58 D CB -1.724 39.193 40.800 0.195 0.000 1.088 58 D HN 0.599 nan 8.370 nan 0.000 0.425 59 M N -2.116 117.548 119.600 0.106 0.000 2.760 59 M HA -0.386 4.095 4.480 0.001 0.000 0.130 59 M C 1.621 177.959 176.300 0.064 0.000 0.719 59 M CA 2.522 57.870 55.300 0.081 0.000 0.496 59 M CB -1.431 31.186 32.600 0.028 0.000 1.854 59 M HN 0.321 nan 8.290 nan 0.000 0.250 60 I N -0.231 120.322 120.570 -0.029 0.000 2.394 60 I HA -0.270 3.901 4.170 0.001 0.000 0.251 60 I C 1.973 177.997 176.117 -0.154 0.000 1.136 60 I CA 1.777 63.002 61.300 -0.125 0.000 1.425 60 I CB -0.053 37.799 38.000 -0.247 0.000 1.079 60 I HN 0.365 nan 8.210 nan 0.000 0.425 61 Y N -0.254 120.071 120.300 0.042 0.000 2.242 61 Y HA -0.220 4.331 4.550 0.001 0.000 0.291 61 Y C 2.130 178.068 175.900 0.063 0.000 1.137 61 Y CA 1.116 59.240 58.100 0.039 0.000 1.181 61 Y CB -0.444 38.027 38.460 0.018 0.000 0.989 61 Y HN 0.178 nan 8.280 nan 0.000 0.527 62 L N 0.634 121.994 121.223 0.227 0.000 2.109 62 L HA -0.105 4.235 4.340 0.001 0.000 0.207 62 L C 2.356 179.320 176.870 0.157 0.000 1.086 62 L CA 1.617 56.572 54.840 0.192 0.000 0.760 62 L CB -0.714 41.473 42.059 0.214 0.000 0.910 62 L HN 0.099 nan 8.230 nan 0.000 0.437 63 K N -0.657 119.835 120.400 0.154 0.000 2.032 63 K HA -0.207 4.114 4.320 0.001 0.000 0.209 63 K C 1.993 178.645 176.600 0.087 0.000 1.048 63 K CA 1.302 57.676 56.287 0.145 0.000 0.927 63 K CB 0.023 32.597 32.500 0.123 0.000 0.712 63 K HN 0.158 nan 8.250 nan 0.000 0.441 64 K N 0.825 121.263 120.400 0.063 0.000 2.097 64 K HA -0.083 4.238 4.320 0.001 0.000 0.205 64 K C 2.218 178.857 176.600 0.064 0.000 1.050 64 K CA 0.934 57.251 56.287 0.050 0.000 0.938 64 K CB -0.216 32.302 32.500 0.029 0.000 0.718 64 K HN 0.269 nan 8.250 nan 0.000 0.442 65 L N 0.208 121.484 121.223 0.089 0.000 2.093 65 L HA -0.183 4.158 4.340 0.001 0.000 0.208 65 L C 2.596 179.503 176.870 0.062 0.000 1.085 65 L CA 0.767 55.655 54.840 0.081 0.000 0.755 65 L CB -0.422 41.697 42.059 0.099 0.000 0.904 65 L HN 0.138 nan 8.230 nan 0.000 0.435 66 C N -0.110 119.224 119.300 0.057 0.000 2.440 66 C HA -0.124 4.337 4.460 0.001 0.000 0.278 66 C C 2.616 177.624 174.990 0.031 0.000 1.295 66 C CA 0.544 59.579 59.018 0.030 0.000 1.738 66 C CB -0.690 27.040 27.740 -0.017 0.000 1.987 66 C HN 0.511 nan 8.230 nan 0.000 0.492 67 E N 1.053 121.275 120.200 0.036 0.000 2.110 67 E HA -0.178 4.173 4.350 0.001 0.000 0.193 67 E C 2.366 178.979 176.600 0.022 0.000 0.988 67 E CA 1.335 57.753 56.400 0.030 0.000 0.804 67 E CB -0.258 29.461 29.700 0.030 0.000 0.745 67 E HN 0.682 nan 8.360 nan 0.000 0.458 68 A N 1.523 124.357 122.820 0.023 0.000 1.940 68 A HA -0.147 4.173 4.320 0.001 0.000 0.219 68 A C 2.382 179.965 177.584 -0.002 0.000 1.176 68 A CA 1.751 53.792 52.037 0.007 0.000 0.631 68 A CB -0.570 18.439 19.000 0.015 0.000 0.814 68 A HN 0.300 nan 8.150 nan 0.000 0.446 69 A N -0.405 122.436 122.820 0.035 0.000 1.898 69 A HA 0.021 4.341 4.320 0.001 0.000 0.216 69 A C 2.156 179.787 177.584 0.079 0.000 1.181 69 A CA 1.394 53.480 52.037 0.082 0.000 0.620 69 A CB -0.580 18.489 19.000 0.114 0.000 0.819 69 A HN 0.453 nan 8.150 nan 0.000 0.442 70 L N -0.738 120.517 121.223 0.054 0.000 2.046 70 L HA -0.214 4.127 4.340 0.001 0.000 0.208 70 L C 2.652 179.538 176.870 0.026 0.000 1.077 70 L CA 1.939 56.809 54.840 0.050 0.000 0.747 70 L CB -0.368 41.714 42.059 0.038 0.000 0.896 70 L HN 0.620 nan 8.230 nan 0.000 0.432 71 E N 0.388 120.586 120.200 -0.003 0.000 2.107 71 E HA -0.256 4.095 4.350 0.001 0.000 0.191 71 E C 2.204 178.758 176.600 -0.077 0.000 0.982 71 E CA 0.939 57.324 56.400 -0.026 0.000 0.809 71 E CB 0.123 29.809 29.700 -0.024 0.000 0.756 71 E HN 0.298 nan 8.360 nan 0.000 0.459 72 K N -0.591 119.715 120.400 -0.157 0.000 2.217 72 K HA -0.086 4.234 4.320 0.001 0.000 0.202 72 K C 0.188 176.505 176.600 -0.472 0.000 1.051 72 K CA 0.823 56.895 56.287 -0.358 0.000 0.952 72 K CB 0.215 32.405 32.500 -0.518 0.000 0.736 72 K HN 0.185 nan 8.250 nan 0.000 0.453 73 H N -0.075 118.996 119.070 0.001 0.000 2.386 73 H HA 0.191 4.748 4.556 0.001 0.000 0.232 73 H C -2.243 173.085 175.328 0.000 0.000 1.416 73 H CA -2.077 53.970 56.048 -0.001 0.000 1.285 73 H CB 1.299 31.061 29.762 0.000 0.000 1.625 73 H HN 0.161 nan 8.280 nan 0.000 0.521 74 P HA -0.141 nan 4.420 nan 0.000 0.217 74 P C 0.772 178.097 177.300 0.041 0.000 1.148 74 P CA 1.280 64.407 63.100 0.045 0.000 0.828 74 P CB 0.489 32.202 31.700 0.021 0.000 0.783 75 D N -1.636 118.788 120.400 0.041 0.000 2.340 75 D HA 0.090 4.730 4.640 0.001 0.000 0.217 75 D C 0.421 176.716 176.300 -0.008 0.000 1.081 75 D CA 0.239 54.245 54.000 0.010 0.000 0.842 75 D CB 0.193 40.993 40.800 0.000 0.000 0.934 75 D HN 0.150 nan 8.370 nan 0.000 0.511 76 I N 1.683 122.264 120.570 0.018 0.000 2.359 76 I HA 0.264 4.435 4.170 0.001 0.000 0.294 76 I C -2.374 173.756 176.117 0.021 0.000 0.987 76 I CA -2.826 58.474 61.300 -0.000 0.000 1.225 76 I CB 1.452 39.454 38.000 0.002 0.000 1.366 76 I HN -0.420 nan 8.210 nan 0.000 0.466 77 P HA 0.371 nan 4.420 nan 0.000 0.276 77 P C -0.664 176.696 177.300 0.100 0.000 1.253 77 P CA 0.129 63.275 63.100 0.077 0.000 0.766 77 P CB 0.479 32.245 31.700 0.110 0.000 0.845 78 I N 3.391 124.019 120.570 0.097 0.000 2.447 78 I HA 0.296 4.466 4.170 0.001 0.000 0.287 78 I C -0.213 175.950 176.117 0.078 0.000 1.023 78 I CA -0.831 60.519 61.300 0.084 0.000 1.083 78 I CB 1.738 39.780 38.000 0.069 0.000 1.245 78 I HN 0.319 nan 8.210 nan 0.000 0.434 79 C N 8.128 127.470 119.300 0.070 0.000 2.295 79 C HA 0.587 5.048 4.460 0.001 0.000 0.331 79 C C -0.158 174.838 174.990 0.010 0.000 1.280 79 C CA -0.494 58.560 59.018 0.059 0.000 1.746 79 C CB -0.058 27.720 27.740 0.063 0.000 2.328 79 C HN 0.559 nan 8.230 nan 0.000 0.521 80 I N 6.214 126.755 120.570 -0.049 0.000 2.312 80 I HA 0.326 4.496 4.170 0.001 0.000 0.290 80 I C -0.070 175.932 176.117 -0.192 0.000 1.008 80 I CA 0.216 61.359 61.300 -0.262 0.000 1.226 80 I CB 0.529 38.244 38.000 -0.475 0.000 1.371 80 I HN 0.816 nan 8.210 nan 0.000 0.468 81 H N 5.889 124.837 119.070 -0.204 0.000 2.600 81 H HA 0.522 5.079 4.556 0.001 0.000 0.357 81 H C -1.253 174.236 175.328 0.268 0.000 1.106 81 H CA -0.769 55.330 56.048 0.085 0.000 1.193 81 H CB 1.894 31.678 29.762 0.037 0.000 1.594 81 H HN 0.477 nan 8.280 nan 0.000 0.526 82 L N 4.304 125.546 121.223 0.033 0.000 2.315 82 L HA 0.263 4.603 4.340 0.001 0.000 0.283 82 L C -0.526 176.152 176.870 -0.320 0.000 1.089 82 L CA -0.062 54.794 54.840 0.026 0.000 0.833 82 L CB 0.298 42.330 42.059 -0.044 0.000 1.170 82 L HN 0.712 nan 8.230 nan 0.000 0.442 83 D N 3.940 124.301 120.400 -0.065 0.000 2.256 83 D HA 0.180 4.820 4.640 0.001 0.000 0.250 83 D C 0.039 176.359 176.300 0.034 0.000 1.093 83 D CA 0.429 54.410 54.000 -0.032 0.000 0.882 83 D CB 0.384 41.247 40.800 0.104 0.000 1.185 83 D HN 0.607 nan 8.370 nan 0.000 0.437 84 H N 1.370 120.504 119.070 0.107 0.000 2.604 84 H HA -0.144 4.413 4.556 0.001 0.000 0.321 84 H C 0.532 175.880 175.328 0.033 0.000 1.132 84 H CA 0.958 57.061 56.048 0.092 0.000 1.129 84 H CB -1.449 28.389 29.762 0.128 0.000 1.526 84 H HN 0.447 nan 8.280 nan 0.000 0.415 85 G N 0.900 109.721 108.800 0.034 0.000 2.491 85 G HA2 0.197 4.158 3.960 0.001 0.000 0.242 85 G HA3 0.197 4.158 3.960 0.001 0.000 0.242 85 G C 1.012 175.924 174.900 0.019 0.000 1.266 85 G CA 0.246 45.348 45.100 0.003 0.000 0.844 85 G HN 0.446 nan 8.290 nan 0.000 0.571 86 D N -0.757 119.651 120.400 0.013 0.000 2.423 86 D HA 0.037 4.678 4.640 0.001 0.000 0.212 86 D C 1.113 177.403 176.300 -0.017 0.000 1.060 86 D CA 0.863 54.873 54.000 0.018 0.000 0.872 86 D CB 0.156 40.986 40.800 0.050 0.000 1.012 86 D HN 0.510 nan 8.370 nan 0.000 0.503 87 T N -2.640 111.892 114.554 -0.038 0.000 2.865 87 T HA 0.385 4.736 4.350 0.001 0.000 0.294 87 T C 0.661 175.304 174.700 -0.095 0.000 1.119 87 T CA -0.774 61.292 62.100 -0.056 0.000 1.007 87 T CB 1.661 70.502 68.868 -0.044 0.000 1.225 87 T HN -0.073 nan 8.240 nan 0.000 0.515 88 L N 0.535 121.689 121.223 -0.115 0.000 2.201 88 L HA 0.149 4.490 4.340 0.001 0.000 0.212 88 L C 2.161 178.899 176.870 -0.219 0.000 1.105 88 L CA 1.849 56.581 54.840 -0.180 0.000 0.775 88 L CB -1.047 40.900 42.059 -0.186 0.000 0.913 88 L HN 0.766 nan 8.230 nan 0.000 0.440 89 E N -0.232 119.874 120.200 -0.158 0.000 2.106 89 E HA -0.168 4.183 4.350 0.001 0.000 0.192 89 E C 2.415 178.927 176.600 -0.147 0.000 0.984 89 E CA 1.434 57.742 56.400 -0.152 0.000 0.806 89 E CB -0.513 29.128 29.700 -0.099 0.000 0.750 89 E HN 0.715 nan 8.360 nan 0.000 0.458 90 S N -0.195 115.432 115.700 -0.121 0.000 2.402 90 S HA -0.087 4.384 4.470 0.001 0.000 0.229 90 S C 2.108 176.613 174.600 -0.159 0.000 1.021 90 S CA 0.850 58.980 58.200 -0.117 0.000 0.974 90 S CB -0.404 62.749 63.200 -0.078 0.000 0.800 90 S HN 0.085 nan 8.310 nan 0.000 0.484 91 V N 2.066 121.880 119.914 -0.167 0.000 2.379 91 V HA -0.072 4.049 4.120 0.001 0.000 0.245 91 V C 2.624 178.606 176.094 -0.187 0.000 1.044 91 V CA 1.848 64.047 62.300 -0.168 0.000 1.036 91 V CB -0.564 31.169 31.823 -0.149 0.000 0.664 91 V HN 0.502 nan 8.190 nan 0.000 0.453 92 K N -0.562 119.673 120.400 -0.275 0.000 2.097 92 K HA -0.149 4.171 4.320 0.001 0.000 0.205 92 K C 2.191 178.717 176.600 -0.123 0.000 1.050 92 K CA 1.420 57.558 56.287 -0.248 0.000 0.938 92 K CB -0.254 32.024 32.500 -0.369 0.000 0.718 92 K HN 0.320 nan 8.250 nan 0.000 0.442 93 M N 1.068 120.575 119.600 -0.156 0.000 2.086 93 M HA -0.139 4.341 4.480 0.001 0.000 0.261 93 M C 2.162 178.323 176.300 -0.233 0.000 1.067 93 M CA 1.849 57.058 55.300 -0.150 0.000 1.116 93 M CB -0.428 32.087 32.600 -0.142 0.000 1.348 93 M HN 0.142 nan 8.290 nan 0.000 0.407 94 A N 0.693 123.298 122.820 -0.358 0.000 1.877 94 A HA -0.149 4.172 4.320 0.001 0.000 0.216 94 A C 2.091 179.395 177.584 -0.467 0.000 1.186 94 A CA 1.652 53.235 52.037 -0.756 0.000 0.620 94 A CB -0.972 17.503 19.000 -0.875 0.000 0.822 94 A HN 0.606 nan 8.150 nan 0.000 0.443 95 I N -0.120 120.356 120.570 -0.158 0.000 2.286 95 I HA -0.233 3.938 4.170 0.001 0.000 0.248 95 I C 1.602 177.745 176.117 0.043 0.000 1.115 95 I CA 1.384 62.704 61.300 0.033 0.000 1.392 95 I CB -0.387 37.699 38.000 0.143 0.000 1.065 95 I HN 0.238 nan 8.210 nan 0.000 0.418 96 D N 0.636 121.037 120.400 0.001 0.000 2.264 96 D HA -0.069 4.571 4.640 0.001 0.000 0.208 96 D C 2.133 178.446 176.300 0.022 0.000 0.966 96 D CA 0.995 55.005 54.000 0.017 0.000 0.864 96 D CB 0.008 40.808 40.800 0.001 0.000 0.933 96 D HN 0.333 nan 8.370 nan 0.000 0.499 97 L N -0.808 120.416 121.223 0.001 0.000 2.554 97 L HA 0.132 4.472 4.340 0.001 0.000 0.226 97 L C 1.443 178.446 176.870 0.223 0.000 1.137 97 L CA 0.524 55.415 54.840 0.084 0.000 0.863 97 L CB 0.036 42.129 42.059 0.057 0.000 0.985 97 L HN 0.125 nan 8.230 nan 0.000 0.451 98 G N -0.711 108.222 108.800 0.221 0.000 2.148 98 G HA2 -0.247 3.713 3.960 0.001 0.000 0.203 98 G HA3 -0.247 3.713 3.960 0.001 0.000 0.203 98 G C 0.207 175.307 174.900 0.333 0.000 0.993 98 G CA -0.655 44.583 45.100 0.230 0.000 0.661 98 G HN 0.177 nan 8.290 nan 0.000 0.518 99 F N 1.292 121.275 119.950 0.055 0.000 2.496 99 F HA 0.360 4.888 4.527 0.001 0.000 0.344 99 F C 1.887 177.735 175.800 0.080 0.000 1.155 99 F CA 0.355 58.396 58.000 0.069 0.000 1.302 99 F CB 1.180 40.215 39.000 0.059 0.000 1.159 99 F HN 0.198 nan 8.300 nan 0.000 0.595 100 S N -0.511 115.336 115.700 0.244 0.000 2.539 100 S HA 0.214 4.685 4.470 0.001 0.000 0.221 100 S C 0.064 174.802 174.600 0.230 0.000 0.987 100 S CA -0.164 58.152 58.200 0.194 0.000 0.929 100 S CB 0.465 63.748 63.200 0.138 0.000 0.832 100 S HN 0.477 nan 8.310 nan 0.000 0.492 101 S N 0.354 116.229 115.700 0.292 0.000 2.537 101 S HA 0.655 5.125 4.470 0.001 0.000 0.271 101 S C -1.466 173.312 174.600 0.296 0.000 1.148 101 S CA -0.185 58.218 58.200 0.338 0.000 0.868 101 S CB 1.473 64.928 63.200 0.425 0.000 1.115 101 S HN 1.097 nan 8.310 nan 0.000 0.461 102 V N 1.763 121.782 119.914 0.174 0.000 2.971 102 V HA 0.727 4.848 4.120 0.001 0.000 0.309 102 V C -0.843 175.212 176.094 -0.066 0.000 1.130 102 V CA -0.893 61.367 62.300 -0.066 0.000 0.964 102 V CB 1.991 33.802 31.823 -0.020 0.000 1.029 102 V HN 0.982 nan 8.190 nan 0.000 0.427 103 M N 4.614 124.086 119.600 -0.213 0.000 2.205 103 M HA 0.649 5.130 4.480 0.001 0.000 0.344 103 M C -1.614 174.653 176.300 -0.055 0.000 1.085 103 M CA -0.808 54.465 55.300 -0.046 0.000 1.001 103 M CB 1.415 34.005 32.600 -0.018 0.000 1.626 103 M HN 0.925 nan 8.290 nan 0.000 0.442 104 I N 5.635 126.187 120.570 -0.030 0.000 2.328 104 I HA 0.309 4.480 4.170 0.001 0.000 0.287 104 I C -1.086 175.005 176.117 -0.044 0.000 1.012 104 I CA 0.021 61.294 61.300 -0.045 0.000 1.195 104 I CB 0.833 38.798 38.000 -0.058 0.000 1.350 104 I HN 0.553 nan 8.210 nan 0.000 0.464 105 D N 6.482 126.861 120.400 -0.035 0.000 2.443 105 D HA 0.541 5.181 4.640 0.001 0.000 0.221 105 D C -0.115 176.121 176.300 -0.107 0.000 1.097 105 D CA -0.242 53.731 54.000 -0.046 0.000 0.865 105 D CB 1.373 42.230 40.800 0.096 0.000 1.034 105 D HN 0.608 nan 8.370 nan 0.000 0.511 106 A N 2.797 125.501 122.820 -0.193 0.000 2.631 106 A HA 0.162 4.483 4.320 0.001 0.000 0.294 106 A C 1.523 178.947 177.584 -0.267 0.000 1.156 106 A CA 0.063 51.881 52.037 -0.365 0.000 0.963 106 A CB -0.222 18.526 19.000 -0.420 0.000 1.202 106 A HN 0.449 nan 8.150 nan 0.000 0.523 107 S N -0.471 115.062 115.700 -0.278 0.000 2.507 107 S HA -0.142 4.328 4.470 0.001 0.000 0.235 107 S C 1.202 175.642 174.600 -0.266 0.000 0.988 107 S CA 1.145 59.151 58.200 -0.324 0.000 0.944 107 S CB -0.654 62.295 63.200 -0.417 0.000 0.762 107 S HN 0.650 nan 8.310 nan 0.000 0.526 108 H N 0.662 119.790 119.070 0.098 0.000 2.539 108 H HA 0.307 4.863 4.556 0.001 0.000 0.269 108 H C 0.290 175.748 175.328 0.217 0.000 0.980 108 H CA 0.154 56.286 56.048 0.141 0.000 1.152 108 H CB -0.130 29.711 29.762 0.132 0.000 1.407 108 H HN 0.647 nan 8.280 nan 0.000 0.564 109 H N 0.469 119.572 119.070 0.055 0.000 2.525 109 H HA 0.221 4.778 4.556 0.001 0.000 0.340 109 H C -1.964 173.391 175.328 0.044 0.000 1.168 109 H CA -2.111 53.966 56.048 0.049 0.000 1.247 109 H CB 1.282 31.064 29.762 0.033 0.000 1.568 109 H HN 0.033 nan 8.280 nan 0.000 0.536 110 P HA -0.094 nan 4.420 nan 0.000 0.270 110 P C 0.585 178.006 177.300 0.201 0.000 1.223 110 P CA 0.045 63.242 63.100 0.163 0.000 0.785 110 P CB 0.586 32.365 31.700 0.131 0.000 0.923 111 F N 1.670 121.664 119.950 0.072 0.000 2.043 111 F HA -0.312 4.215 4.527 0.001 0.000 0.297 111 F C 1.750 177.626 175.800 0.128 0.000 1.118 111 F CA 2.113 60.171 58.000 0.096 0.000 1.202 111 F CB -0.400 38.647 39.000 0.079 0.000 0.965 111 F HN 0.274 nan 8.300 nan 0.000 0.482 112 D N -0.199 120.427 120.400 0.378 0.000 2.178 112 D HA -0.184 4.457 4.640 0.001 0.000 0.201 112 D C 2.112 178.472 176.300 0.100 0.000 0.980 112 D CA 1.445 55.585 54.000 0.234 0.000 0.842 112 D CB -0.400 40.520 40.800 0.199 0.000 0.948 112 D HN 0.385 nan 8.370 nan 0.000 0.472 113 E N 0.621 120.887 120.200 0.111 0.000 2.107 113 E HA -0.119 4.231 4.350 0.001 0.000 0.191 113 E C 1.711 178.337 176.600 0.043 0.000 0.982 113 E CA 0.565 57.026 56.400 0.101 0.000 0.809 113 E CB -0.179 29.629 29.700 0.179 0.000 0.756 113 E HN 0.038 nan 8.360 nan 0.000 0.459 114 N N -0.099 118.615 118.700 0.023 0.000 2.084 114 N HA -0.137 4.604 4.740 0.001 0.000 0.190 114 N C 1.706 177.211 175.510 -0.010 0.000 1.030 114 N CA 1.544 54.577 53.050 -0.030 0.000 0.849 114 N CB -0.360 38.101 38.487 -0.044 0.000 1.012 114 N HN 0.098 nan 8.380 nan 0.000 0.423 115 V N 1.214 121.081 119.914 -0.079 0.000 2.332 115 V HA -0.177 3.944 4.120 0.001 0.000 0.248 115 V C 2.695 178.688 176.094 -0.169 0.000 1.055 115 V CA 1.898 64.051 62.300 -0.244 0.000 1.038 115 V CB -0.561 31.106 31.823 -0.261 0.000 0.651 115 V HN 0.382 nan 8.190 nan 0.000 0.450 116 R N -0.129 120.322 120.500 -0.080 0.000 2.066 116 R HA -0.100 4.241 4.340 0.001 0.000 0.232 116 R C 2.292 178.550 176.300 -0.069 0.000 1.131 116 R CA 1.754 57.819 56.100 -0.059 0.000 0.955 116 R CB -0.287 30.004 30.300 -0.015 0.000 0.851 116 R HN 0.452 nan 8.270 nan 0.000 0.432 117 I N 0.246 120.776 120.570 -0.067 0.000 2.226 117 I HA -0.248 3.922 4.170 0.001 0.000 0.245 117 I C 2.011 178.069 176.117 -0.098 0.000 1.100 117 I CA 1.517 62.769 61.300 -0.080 0.000 1.374 117 I CB -0.277 37.655 38.000 -0.113 0.000 1.057 117 I HN 0.271 nan 8.210 nan 0.000 0.413 118 T N 0.422 114.910 114.554 -0.110 0.000 2.777 118 T HA -0.150 4.201 4.350 0.001 0.000 0.266 118 T C 1.904 176.509 174.700 -0.159 0.000 1.040 118 T CA 1.146 63.173 62.100 -0.122 0.000 1.141 118 T CB -0.106 68.695 68.868 -0.111 0.000 0.868 118 T HN 0.275 nan 8.240 nan 0.000 0.444 119 K N 0.987 121.283 120.400 -0.173 0.000 2.103 119 K HA -0.119 4.201 4.320 0.001 0.000 0.207 119 K C 2.384 178.914 176.600 -0.116 0.000 1.048 119 K CA 1.339 57.533 56.287 -0.155 0.000 0.930 119 K CB -0.088 32.334 32.500 -0.130 0.000 0.716 119 K HN 0.492 nan 8.250 nan 0.000 0.444 120 E N 0.281 120.426 120.200 -0.091 0.000 2.077 120 E HA -0.172 4.178 4.350 0.001 0.000 0.193 120 E C 2.035 178.598 176.600 -0.062 0.000 0.989 120 E CA 1.238 57.600 56.400 -0.064 0.000 0.800 120 E CB -0.043 29.621 29.700 -0.059 0.000 0.746 120 E HN 0.040 nan 8.360 nan 0.000 0.452 121 V N 0.954 120.814 119.914 -0.092 0.000 2.307 121 V HA -0.213 3.908 4.120 0.001 0.000 0.245 121 V C 2.348 178.368 176.094 -0.124 0.000 1.045 121 V CA 1.220 63.468 62.300 -0.088 0.000 1.024 121 V CB -0.260 31.504 31.823 -0.099 0.000 0.651 121 V HN 0.131 nan 8.190 nan 0.000 0.449 122 V N 0.398 120.180 119.914 -0.219 0.000 2.332 122 V HA -0.300 3.820 4.120 0.001 0.000 0.248 122 V C 2.687 178.555 176.094 -0.377 0.000 1.055 122 V CA 2.155 64.191 62.300 -0.439 0.000 1.038 122 V CB -1.098 30.470 31.823 -0.424 0.000 0.651 122 V HN 0.574 nan 8.190 nan 0.000 0.450 123 A N -1.258 121.462 122.820 -0.168 0.000 1.898 123 A HA -0.257 4.064 4.320 0.001 0.000 0.216 123 A C 2.151 179.711 177.584 -0.040 0.000 1.181 123 A CA 2.033 54.020 52.037 -0.084 0.000 0.620 123 A CB -0.715 18.267 19.000 -0.030 0.000 0.819 123 A HN 0.644 nan 8.150 nan 0.000 0.442 124 Y N 0.281 120.512 120.300 -0.116 0.000 2.220 124 Y HA 0.018 4.568 4.550 0.001 0.000 0.291 124 Y C 2.629 178.482 175.900 -0.079 0.000 1.129 124 Y CA 1.233 59.285 58.100 -0.080 0.000 1.161 124 Y CB -0.295 38.120 38.460 -0.075 0.000 0.997 124 Y HN 0.308 nan 8.280 nan 0.000 0.522 125 A N -0.572 122.282 122.820 0.057 0.000 1.873 125 A HA -0.185 4.136 4.320 0.001 0.000 0.215 125 A C 1.887 179.448 177.584 -0.039 0.000 1.186 125 A CA 1.831 53.874 52.037 0.010 0.000 0.616 125 A CB -1.248 17.744 19.000 -0.013 0.000 0.823 125 A HN 0.723 nan 8.150 nan 0.000 0.442 126 H N -0.842 118.071 119.070 -0.262 0.000 2.491 126 H HA 0.036 4.593 4.556 0.001 0.000 0.290 126 H C 2.253 177.467 175.328 -0.190 0.000 1.050 126 H CA 0.380 56.139 56.048 -0.481 0.000 1.309 126 H CB 0.080 29.356 29.762 -0.810 0.000 1.392 126 H HN 0.567 nan 8.280 nan 0.000 0.554 127 A N 0.895 123.689 122.820 -0.042 0.000 2.172 127 A HA -0.083 4.238 4.320 0.001 0.000 0.216 127 A C 1.920 179.452 177.584 -0.087 0.000 1.154 127 A CA 0.893 52.891 52.037 -0.065 0.000 0.701 127 A CB -0.042 18.874 19.000 -0.140 0.000 0.789 127 A HN 0.344 nan 8.150 nan 0.000 0.465 128 R N -1.949 118.499 120.500 -0.087 0.000 2.508 128 R HA 0.409 4.749 4.340 0.001 0.000 0.300 128 R C 1.038 177.331 176.300 -0.012 0.000 0.970 128 R CA 0.760 56.817 56.100 -0.072 0.000 1.102 128 R CB 0.166 30.402 30.300 -0.107 0.000 1.246 128 R HN 0.583 nan 8.270 nan 0.000 0.539 129 S N 0.022 115.748 115.700 0.043 0.000 2.857 129 S HA -0.144 4.327 4.470 0.001 0.000 0.268 129 S C 0.487 175.182 174.600 0.158 0.000 1.297 129 S CA 0.932 59.184 58.200 0.086 0.000 1.280 129 S CB -1.776 nan 63.200 nan 0.000 1.562 129 S HN 0.029 nan 8.310 nan 0.000 0.661 130 V N 3.132 123.131 119.914 0.143 0.000 2.614 130 V HA 0.511 4.632 4.120 0.001 0.000 0.291 130 V C 1.081 177.326 176.094 0.251 0.000 1.049 130 V CA -0.009 62.399 62.300 0.179 0.000 1.038 130 V CB 1.571 33.478 31.823 0.140 0.000 0.980 130 V HN 0.592 nan 8.190 nan 0.000 0.481 131 S N 3.373 119.241 115.700 0.279 0.000 2.614 131 S HA 0.586 5.057 4.470 0.001 0.000 0.265 131 S C -0.288 174.449 174.600 0.228 0.000 1.303 131 S CA -0.571 57.815 58.200 0.311 0.000 1.000 131 S CB 1.550 64.925 63.200 0.291 0.000 0.935 131 S HN 0.495 nan 8.310 nan 0.000 0.551 132 V N 1.408 121.446 119.914 0.205 0.000 2.577 132 V HA 0.429 4.549 4.120 0.001 0.000 0.303 132 V C -0.262 175.912 176.094 0.134 0.000 1.042 132 V CA -0.660 61.707 62.300 0.111 0.000 0.872 132 V CB 1.723 33.520 31.823 -0.043 0.000 0.998 132 V HN 0.902 nan 8.190 nan 0.000 0.423 133 E N 3.059 123.352 120.200 0.155 0.000 2.183 133 E HA 0.809 5.159 4.350 0.001 0.000 0.271 133 E C -0.657 176.002 176.600 0.099 0.000 0.919 133 E CA -0.398 56.090 56.400 0.146 0.000 0.781 133 E CB 2.024 31.860 29.700 0.227 0.000 1.140 133 E HN 0.882 nan 8.360 nan 0.000 0.402 134 A N 3.765 126.640 122.820 0.092 0.000 2.486 134 A HA 0.597 4.917 4.320 0.001 0.000 0.289 134 A C -1.150 176.418 177.584 -0.026 0.000 1.176 134 A CA -0.687 51.393 52.037 0.072 0.000 0.757 134 A CB 1.774 20.913 19.000 0.231 0.000 1.337 134 A HN 0.699 nan 8.150 nan 0.000 0.423 135 E N -0.287 119.824 120.200 -0.148 0.000 2.272 135 E HA 0.555 4.906 4.350 0.001 0.000 0.269 135 E C -2.267 174.066 176.600 -0.446 0.000 0.877 135 E CA -0.588 55.652 56.400 -0.267 0.000 0.755 135 E CB 1.822 31.356 29.700 -0.277 0.000 1.192 135 E HN 0.527 nan 8.360 nan 0.000 0.422 136 L N 4.169 125.119 121.223 -0.455 0.000 2.372 136 L HA 0.796 5.137 4.340 0.001 0.000 0.274 136 L C -0.489 176.219 176.870 -0.270 0.000 0.988 136 L CA 0.512 55.048 54.840 -0.507 0.000 0.833 136 L CB 1.453 43.118 42.059 -0.656 0.000 1.236 136 L HN 0.686 nan 8.230 nan 0.000 0.410 137 G N 2.109 110.783 108.800 -0.210 0.000 2.539 137 G HA2 0.249 4.210 3.960 0.001 0.000 0.686 137 G HA3 0.249 4.210 3.960 0.001 0.000 0.686 137 G C -0.730 174.077 174.900 -0.154 0.000 1.258 137 G CA -0.477 44.543 45.100 -0.133 0.000 0.846 137 G HN 1.027 nan 8.290 nan 0.000 0.647 138 T N -0.715 113.778 114.554 -0.100 0.000 2.823 138 T HA 0.913 5.263 4.350 0.001 0.000 0.279 138 T C 0.246 174.903 174.700 -0.072 0.000 0.998 138 T CA 0.151 62.194 62.100 -0.095 0.000 0.994 138 T CB 1.580 70.451 68.868 0.006 0.000 0.960 138 T HN 2.040 nan 8.240 nan 0.000 0.448 151 Q N 4.346 124.149 119.800 0.005 0.000 2.337 151 Q HA 0.356 4.697 4.340 0.001 0.000 0.255 151 Q C -0.285 175.707 176.000 -0.013 0.000 1.205 151 Q CA 0.058 55.860 55.803 -0.001 0.000 0.902 151 Q CB 0.467 29.206 28.738 0.001 0.000 1.433 151 Q HN 0.627 nan 8.270 nan 0.000 0.471 152 L N 2.397 123.616 121.223 -0.008 0.000 2.452 152 L HA 0.155 4.496 4.340 0.001 0.000 0.267 152 L C 0.600 177.459 176.870 -0.020 0.000 1.188 152 L CA -0.239 54.594 54.840 -0.012 0.000 0.821 152 L CB 0.749 42.807 42.059 -0.002 0.000 1.102 152 L HN 0.485 nan 8.230 nan 0.000 0.470 153 T N 1.995 116.531 114.554 -0.030 0.000 2.817 153 T HA 0.035 4.385 4.350 0.001 0.000 0.295 153 T C 0.137 174.827 174.700 -0.016 0.000 0.958 153 T CA -0.413 61.667 62.100 -0.033 0.000 1.157 153 T CB 0.133 68.972 68.868 -0.049 0.000 0.898 153 T HN 0.303 nan 8.240 nan 0.000 0.536 154 E N 4.945 125.142 120.200 -0.006 0.000 2.180 154 E HA 0.143 4.494 4.350 0.001 0.000 0.283 154 E C -1.560 175.045 176.600 0.007 0.000 1.061 154 E CA -2.588 53.812 56.400 -0.001 0.000 0.861 154 E CB 1.355 31.053 29.700 -0.002 0.000 1.056 154 E HN 0.340 nan 8.360 nan 0.000 0.407 155 P HA -0.228 nan 4.420 nan 0.000 0.216 155 P C 1.328 178.641 177.300 0.022 0.000 1.157 155 P CA 1.363 64.468 63.100 0.009 0.000 0.880 155 P CB 0.446 32.146 31.700 0.000 0.000 0.791 156 Q N -0.440 119.368 119.800 0.013 0.000 2.119 156 Q HA -0.157 4.183 4.340 0.001 0.000 0.201 156 Q C 1.624 177.646 176.000 0.037 0.000 0.972 156 Q CA 1.704 57.516 55.803 0.016 0.000 0.847 156 Q CB -1.046 27.689 28.738 -0.005 0.000 0.903 156 Q HN 0.186 nan 8.270 nan 0.000 0.433 157 D N -0.510 119.911 120.400 0.035 0.000 2.144 157 D HA -0.099 4.541 4.640 0.001 0.000 0.200 157 D C 1.544 177.994 176.300 0.249 0.000 0.978 157 D CA 1.339 55.392 54.000 0.089 0.000 0.833 157 D CB -0.315 40.523 40.800 0.063 0.000 0.961 157 D HN 0.372 nan 8.370 nan 0.000 0.470 158 A N 1.016 123.927 122.820 0.150 0.000 1.902 158 A HA -0.205 4.116 4.320 0.001 0.000 0.217 158 A C 2.074 179.770 177.584 0.186 0.000 1.181 158 A CA 1.709 53.833 52.037 0.145 0.000 0.623 158 A CB -0.480 18.553 19.000 0.055 0.000 0.818 158 A HN 0.189 nan 8.150 nan 0.000 0.443 159 K N 0.020 120.497 120.400 0.129 0.000 2.057 159 K HA -0.198 4.123 4.320 0.001 0.000 0.207 159 K C 2.142 178.828 176.600 0.143 0.000 1.049 159 K CA 1.843 58.194 56.287 0.108 0.000 0.931 159 K CB -0.201 32.337 32.500 0.063 0.000 0.714 159 K HN 0.443 nan 8.250 nan 0.000 0.440 160 K N -0.216 120.295 120.400 0.185 0.000 2.057 160 K HA -0.158 4.162 4.320 0.001 0.000 0.206 160 K C 2.047 178.837 176.600 0.317 0.000 1.050 160 K CA 1.289 57.705 56.287 0.215 0.000 0.935 160 K CB -0.275 32.340 32.500 0.193 0.000 0.715 160 K HN 0.143 nan 8.250 nan 0.000 0.439 161 F N 1.198 121.315 119.950 0.280 0.000 2.095 161 F HA -0.231 4.296 4.527 0.001 0.000 0.298 161 F C 1.815 177.630 175.800 0.025 0.000 1.104 161 F CA 1.439 59.505 58.000 0.109 0.000 1.232 161 F CB -0.272 38.721 39.000 -0.012 0.000 0.987 161 F HN -0.190 nan 8.300 nan 0.000 0.475 162 V N 0.486 120.537 119.914 0.228 0.000 2.407 162 V HA -0.294 3.827 4.120 0.001 0.000 0.248 162 V C 2.179 178.270 176.094 -0.004 0.000 1.055 162 V CA 2.295 64.646 62.300 0.085 0.000 1.049 162 V CB -0.729 31.169 31.823 0.125 0.000 0.662 162 V HN 0.375 nan 8.190 nan 0.000 0.455 163 E N 0.035 120.252 120.200 0.028 0.000 2.110 163 E HA -0.179 4.171 4.350 0.001 0.000 0.193 163 E C 2.161 178.745 176.600 -0.027 0.000 0.988 163 E CA 1.186 57.593 56.400 0.012 0.000 0.804 163 E CB -0.176 29.545 29.700 0.035 0.000 0.745 163 E HN 0.510 nan 8.360 nan 0.000 0.458 164 L N 0.459 121.645 121.223 -0.062 0.000 2.313 164 L HA -0.064 4.276 4.340 0.001 0.000 0.214 164 L C 2.539 179.287 176.870 -0.204 0.000 1.119 164 L CA 1.313 56.089 54.840 -0.107 0.000 0.809 164 L CB -0.223 41.782 42.059 -0.090 0.000 0.933 164 L HN 0.293 nan 8.230 nan 0.000 0.449 165 T N -5.335 109.034 114.554 -0.309 0.000 3.018 165 T HA 0.211 4.562 4.350 0.001 0.000 0.246 165 T C 1.514 176.109 174.700 -0.175 0.000 1.026 165 T CA 0.536 62.431 62.100 -0.342 0.000 1.081 165 T CB 0.613 69.094 68.868 -0.644 0.000 0.970 165 T HN 0.298 nan 8.240 nan 0.000 0.475 166 G N 1.982 110.730 108.800 -0.086 0.000 2.153 166 G HA2 -0.230 3.731 3.960 0.001 0.000 0.252 166 G HA3 -0.230 3.731 3.960 0.001 0.000 0.252 166 G C 0.233 175.191 174.900 0.097 0.000 0.994 166 G CA 0.218 45.339 45.100 0.036 0.000 0.698 166 G HN 1.490 nan 8.290 nan 0.000 0.521 167 V N -2.685 117.243 119.914 0.024 0.000 3.139 167 V HA 0.364 4.485 4.120 0.001 0.000 0.307 167 V C 1.233 177.417 176.094 0.150 0.000 1.095 167 V CA 0.671 63.017 62.300 0.076 0.000 1.160 167 V CB 0.910 32.777 31.823 0.074 0.000 1.003 167 V HN 0.188 nan 8.190 nan 0.000 0.489 168 D N 1.747 122.260 120.400 0.189 0.000 2.305 168 D HA 0.327 4.967 4.640 0.001 0.000 0.206 168 D C 0.644 176.998 176.300 0.090 0.000 0.974 168 D CA 1.557 55.657 54.000 0.168 0.000 0.871 168 D CB 0.874 41.809 40.800 0.225 0.000 0.947 168 D HN 0.909 nan 8.370 nan 0.000 0.516 169 A N 0.598 123.471 122.820 0.089 0.000 2.574 169 A HA 0.541 4.862 4.320 0.001 0.000 0.297 169 A C -1.914 175.710 177.584 0.067 0.000 1.062 169 A CA -0.605 51.463 52.037 0.051 0.000 0.686 169 A CB 1.882 20.896 19.000 0.023 0.000 1.285 169 A HN 0.059 nan 8.150 nan 0.000 0.403 170 L N 1.543 122.792 121.223 0.043 0.000 2.356 170 L HA 0.817 5.158 4.340 0.001 0.000 0.277 170 L C 0.198 177.071 176.870 0.006 0.000 0.996 170 L CA -0.143 54.719 54.840 0.037 0.000 0.822 170 L CB 1.499 43.581 42.059 0.038 0.000 1.256 170 L HN 1.118 nan 8.230 nan 0.000 0.413 171 A N 5.007 127.819 122.820 -0.013 0.000 2.328 171 A HA 0.664 4.985 4.320 0.001 0.000 0.284 171 A C -0.487 177.050 177.584 -0.079 0.000 1.160 171 A CA -0.163 51.870 52.037 -0.008 0.000 0.818 171 A CB 0.533 19.486 19.000 -0.077 0.000 1.087 171 A HN 1.015 nan 8.150 nan 0.000 0.504 172 V N -0.330 119.558 119.914 -0.044 0.000 2.815 172 V HA 0.897 5.018 4.120 0.001 0.000 0.314 172 V C 0.191 176.253 176.094 -0.053 0.000 1.064 172 V CA -0.541 61.722 62.300 -0.062 0.000 0.952 172 V CB 1.424 33.222 31.823 -0.040 0.000 1.020 172 V HN 1.446 nan 8.190 nan 0.000 0.439 173 A N 4.601 127.383 122.820 -0.063 0.000 2.253 173 A HA 0.775 5.096 4.320 0.001 0.000 0.316 173 A C 0.258 177.830 177.584 -0.019 0.000 1.327 173 A CA -0.403 51.605 52.037 -0.048 0.000 0.917 173 A CB 0.055 19.016 19.000 -0.066 0.000 1.162 173 A HN 1.662 nan 8.150 nan 0.000 0.535 174 I N 0.002 120.574 120.570 0.003 0.000 3.994 174 I HA 0.582 4.753 4.170 0.001 0.000 0.323 174 I C 0.658 176.808 176.117 0.054 0.000 1.501 174 I CA 0.154 61.467 61.300 0.022 0.000 1.112 174 I CB 0.414 38.426 38.000 0.019 0.000 1.254 174 I HN 0.817 nan 8.210 nan 0.000 0.495 175 G N 1.691 110.523 108.800 0.054 0.000 2.255 175 G HA2 -0.236 3.725 3.960 0.001 0.000 0.196 175 G HA3 -0.236 3.725 3.960 0.001 0.000 0.196 175 G C 0.370 175.332 174.900 0.104 0.000 0.998 175 G CA 0.074 45.233 45.100 0.099 0.000 0.656 175 G HN 0.611 nan 8.290 nan 0.000 0.490 176 T N -0.350 114.248 114.554 0.073 0.000 2.770 176 T HA 0.764 5.115 4.350 0.001 0.000 0.281 176 T C 0.377 175.041 174.700 -0.060 0.000 0.981 176 T CA 0.719 62.839 62.100 0.032 0.000 0.955 176 T CB 1.819 70.733 68.868 0.077 0.000 1.060 176 T HN 1.819 nan 8.240 nan 0.000 0.531 177 S N -1.704 113.943 115.700 -0.088 0.000 2.587 177 S HA 0.369 4.839 4.470 0.001 0.000 0.269 177 S C -1.246 173.339 174.600 -0.024 0.000 1.154 177 S CA -1.181 56.944 58.200 -0.123 0.000 0.824 177 S CB 0.241 63.363 63.200 -0.131 0.000 1.118 177 S HN 0.913 nan 8.310 nan 0.000 0.462 178 H N 0.120 119.199 119.070 0.015 0.000 2.652 178 H HA 0.586 5.143 4.556 0.001 0.000 0.349 178 H C 1.021 176.359 175.328 0.018 0.000 1.099 178 H CA 0.769 56.834 56.048 0.028 0.000 1.417 178 H CB 0.741 30.518 29.762 0.024 0.000 1.457 178 H HN 1.300 nan 8.280 nan 0.000 0.568 179 G N -0.011 108.886 108.800 0.161 0.000 2.541 179 G HA2 0.006 3.967 3.960 0.001 0.000 0.686 179 G HA3 0.006 3.967 3.960 0.001 0.000 0.686 179 G C 0.097 175.012 174.900 0.026 0.000 1.286 179 G CA -0.311 44.850 45.100 0.102 0.000 0.894 179 G HN 0.729 nan 8.290 nan 0.000 0.575 180 A N -0.674 122.121 122.820 -0.042 0.000 2.307 180 A HA 0.585 4.906 4.320 0.001 0.000 0.218 180 A C 0.386 177.601 177.584 -0.615 0.000 1.228 180 A CA 0.788 52.633 52.037 -0.320 0.000 0.857 180 A CB -0.149 18.585 19.000 -0.445 0.000 0.897 180 A HN 1.057 nan 8.150 nan 0.000 0.495 181 Y N -0.260 120.033 120.300 -0.012 0.000 2.480 181 Y HA 0.262 4.812 4.550 0.001 0.000 0.356 181 Y C 1.086 176.922 175.900 -0.107 0.000 0.922 181 Y CA -0.733 57.352 58.100 -0.025 0.000 1.146 181 Y CB 0.460 38.912 38.460 -0.013 0.000 1.185 181 Y HN 0.153 nan 8.280 nan 0.000 0.624 182 K N 0.251 120.570 120.400 -0.135 0.000 2.217 182 K HA 0.071 4.391 4.320 0.001 0.000 0.202 182 K C -0.587 175.457 176.600 -0.926 0.000 1.051 182 K CA 1.091 57.070 56.287 -0.514 0.000 0.952 182 K CB 0.252 32.360 32.500 -0.654 0.000 0.736 182 K HN 0.194 nan 8.250 nan 0.000 0.453 183 F N -0.289 119.707 119.950 0.077 0.000 2.588 183 F HA 0.296 4.823 4.527 0.001 0.000 0.310 183 F C 0.823 176.667 175.800 0.074 0.000 1.082 183 F CA -1.193 56.845 58.000 0.064 0.000 0.929 183 F CB 1.621 40.649 39.000 0.048 0.000 1.254 183 F HN -0.419 nan 8.300 nan 0.000 0.455 184 K N -0.055 120.492 120.400 0.245 0.000 2.288 184 K HA 0.033 4.354 4.320 0.001 0.000 0.201 184 K C 0.627 177.315 176.600 0.147 0.000 1.048 184 K CA 0.850 57.233 56.287 0.160 0.000 0.956 184 K CB 0.215 32.784 32.500 0.115 0.000 0.746 184 K HN 0.483 nan 8.250 nan 0.000 0.461 191 L N 0.393 121.635 121.223 0.032 0.000 2.279 191 L HA 0.831 5.171 4.340 0.001 0.000 0.262 191 L C -0.490 176.410 176.870 0.050 0.000 1.019 191 L CA -1.101 53.785 54.840 0.076 0.000 0.823 191 L CB 2.019 44.129 42.059 0.084 0.000 1.358 191 L HN 0.599 nan 8.230 nan 0.000 0.432 192 A N 1.030 123.877 122.820 0.045 0.000 3.047 192 A HA 0.397 4.718 4.320 0.001 0.000 0.337 192 A C 0.424 178.012 177.584 0.007 0.000 1.143 192 A CA -0.379 51.673 52.037 0.025 0.000 0.905 192 A CB -0.485 18.527 19.000 0.020 0.000 1.088 192 A HN 0.649 nan 8.150 nan 0.000 0.488 193 I N -1.863 118.709 120.570 0.004 0.000 3.111 193 I HA 0.046 4.217 4.170 0.001 0.000 0.272 193 I C 1.264 177.334 176.117 -0.078 0.000 1.268 193 I CA 1.194 62.463 61.300 -0.052 0.000 1.467 193 I CB -0.182 37.761 38.000 -0.095 0.000 1.087 193 I HN 0.341 nan 8.210 nan 0.000 0.467 194 D N 1.607 121.988 120.400 -0.032 0.000 2.224 194 D HA -0.119 4.521 4.640 0.001 0.000 0.205 194 D C 2.205 178.485 176.300 -0.033 0.000 0.965 194 D CA 1.074 55.057 54.000 -0.030 0.000 0.852 194 D CB 0.012 40.811 40.800 -0.002 0.000 0.947 194 D HN 0.354 nan 8.370 nan 0.000 0.494 195 R N -0.278 120.206 120.500 -0.026 0.000 2.115 195 R HA -0.042 4.299 4.340 0.001 0.000 0.230 195 R C 2.347 178.627 176.300 -0.034 0.000 1.111 195 R CA 0.591 56.677 56.100 -0.023 0.000 0.976 195 R CB -0.111 30.179 30.300 -0.016 0.000 0.870 195 R HN 0.137 nan 8.270 nan 0.000 0.445 196 V N 1.642 121.526 119.914 -0.050 0.000 2.255 196 V HA -0.299 3.822 4.120 0.001 0.000 0.247 196 V C 2.339 178.397 176.094 -0.061 0.000 1.051 196 V CA 1.943 64.207 62.300 -0.060 0.000 1.018 196 V CB -0.470 31.302 31.823 -0.084 0.000 0.641 196 V HN 0.181 nan 8.190 nan 0.000 0.445 197 K N 0.553 120.911 120.400 -0.071 0.000 2.063 197 K HA -0.166 4.154 4.320 0.001 0.000 0.208 197 K C 2.095 178.672 176.600 -0.040 0.000 1.048 197 K CA 2.327 58.579 56.287 -0.059 0.000 0.928 197 K CB -1.064 31.401 32.500 -0.058 0.000 0.713 197 K HN 0.528 nan 8.250 nan 0.000 0.442 198 T N 1.017 115.552 114.554 -0.032 0.000 2.708 198 T HA -0.060 4.291 4.350 0.001 0.000 0.266 198 T C 1.903 176.593 174.700 -0.017 0.000 1.037 198 T CA 1.662 63.749 62.100 -0.021 0.000 1.146 198 T CB -0.238 68.621 68.868 -0.016 0.000 0.865 198 T HN 0.167 nan 8.240 nan 0.000 0.435 199 I N 1.013 121.572 120.570 -0.019 0.000 2.226 199 I HA -0.184 3.987 4.170 0.001 0.000 0.245 199 I C 2.786 178.894 176.117 -0.015 0.000 1.100 199 I CA 1.039 62.332 61.300 -0.012 0.000 1.374 199 I CB -0.401 37.589 38.000 -0.017 0.000 1.057 199 I HN 0.229 nan 8.210 nan 0.000 0.413 200 S N 0.517 116.200 115.700 -0.029 0.000 2.356 200 S HA -0.222 4.248 4.470 0.001 0.000 0.223 200 S C 1.757 176.338 174.600 -0.032 0.000 1.032 200 S CA 1.886 60.065 58.200 -0.036 0.000 1.005 200 S CB -0.278 62.892 63.200 -0.050 0.000 0.867 200 S HN 0.368 nan 8.310 nan 0.000 0.449 201 D N 0.856 121.239 120.400 -0.029 0.000 2.097 201 D HA -0.027 4.614 4.640 0.001 0.000 0.197 201 D C 1.919 178.209 176.300 -0.016 0.000 0.984 201 D CA 0.834 54.819 54.000 -0.025 0.000 0.826 201 D CB -0.434 40.352 40.800 -0.023 0.000 0.973 201 D HN 0.299 nan 8.370 nan 0.000 0.460 202 L N 0.663 121.880 121.223 -0.009 0.000 2.056 202 L HA -0.099 4.242 4.340 0.001 0.000 0.207 202 L C 2.592 179.468 176.870 0.010 0.000 1.078 202 L CA 1.620 56.461 54.840 0.002 0.000 0.749 202 L CB -1.296 40.768 42.059 0.009 0.000 0.901 202 L HN 0.175 nan 8.230 nan 0.000 0.433 203 T N -4.544 110.017 114.554 0.011 0.000 2.978 203 T HA 0.190 4.540 4.350 0.001 0.000 0.262 203 T C 1.653 176.355 174.700 0.003 0.000 1.063 203 T CA 0.648 62.761 62.100 0.021 0.000 1.140 203 T CB -0.232 68.655 68.868 0.032 0.000 0.886 203 T HN 0.383 nan 8.240 nan 0.000 0.470 204 G N 2.123 110.914 108.800 -0.015 0.000 2.162 204 G HA2 -0.221 3.740 3.960 0.001 0.000 0.260 204 G HA3 -0.221 3.740 3.960 0.001 0.000 0.260 204 G C 0.096 174.971 174.900 -0.042 0.000 0.976 204 G CA 0.466 45.546 45.100 -0.032 0.000 0.655 204 G HN 1.155 nan 8.290 nan 0.000 0.533 205 I N -3.219 117.333 120.570 -0.031 0.000 2.957 205 I HA 0.817 4.988 4.170 0.001 0.000 0.310 205 I C -2.614 173.474 176.117 -0.049 0.000 1.063 205 I CA -3.393 57.884 61.300 -0.038 0.000 1.033 205 I CB 1.833 39.830 38.000 -0.005 0.000 1.230 205 I HN -0.167 nan 8.210 nan 0.000 0.447 206 P HA 0.238 nan 4.420 nan 0.000 0.265 206 P C -1.028 176.240 177.300 -0.053 0.000 1.193 206 P CA 0.257 63.310 63.100 -0.078 0.000 0.765 206 P CB 0.491 32.137 31.700 -0.091 0.000 0.823 207 L N 2.453 123.639 121.223 -0.062 0.000 2.330 207 L HA 0.622 4.963 4.340 0.001 0.000 0.271 207 L C -0.273 176.564 176.870 -0.054 0.000 1.013 207 L CA -1.168 53.645 54.840 -0.045 0.000 0.816 207 L CB 1.839 43.870 42.059 -0.046 0.000 1.287 207 L HN 0.047 nan 8.230 nan 0.000 0.435 208 V N 1.996 121.897 119.914 -0.022 0.000 2.680 208 V HA 0.460 4.580 4.120 0.001 0.000 0.309 208 V C -0.372 175.747 176.094 0.041 0.000 1.052 208 V CA -0.457 61.834 62.300 -0.014 0.000 0.908 208 V CB 2.046 33.894 31.823 0.042 0.000 1.001 208 V HN 0.725 nan 8.190 nan 0.000 0.431 209 M N 4.431 124.027 119.600 -0.006 0.000 2.078 209 M HA 0.477 4.958 4.480 0.001 0.000 0.320 209 M C -0.485 175.844 176.300 0.048 0.000 0.969 209 M CA -0.301 55.020 55.300 0.034 0.000 0.929 209 M CB 0.571 33.152 32.600 -0.033 0.000 1.504 209 M HN 0.766 nan 8.290 nan 0.000 0.419 210 H N 1.821 120.905 119.070 0.024 0.000 2.509 210 H HA 0.279 4.836 4.556 0.001 0.000 0.359 210 H C 0.760 176.156 175.328 0.113 0.000 1.253 210 H CA 0.744 56.857 56.048 0.109 0.000 1.373 210 H CB 1.217 31.084 29.762 0.175 0.000 1.555 210 H HN 0.986 nan 8.280 nan 0.000 0.586 211 G N 1.171 110.160 108.800 0.316 0.000 2.366 211 G HA2 -0.284 3.677 3.960 0.001 0.000 0.299 211 G HA3 -0.284 3.677 3.960 0.001 0.000 0.299 211 G C 0.370 175.358 174.900 0.146 0.000 1.020 211 G CA 0.757 46.007 45.100 0.251 0.000 1.026 211 G HN 0.501 nan 8.290 nan 0.000 0.512 212 S N -0.371 115.403 115.700 0.123 0.000 2.575 212 S HA 0.376 4.847 4.470 0.001 0.000 0.237 212 S C 1.243 175.931 174.600 0.147 0.000 0.975 212 S CA 0.176 58.444 58.200 0.114 0.000 0.960 212 S CB 0.535 63.767 63.200 0.053 0.000 0.822 212 S HN 0.602 nan 8.310 nan 0.000 0.472 213 S N 1.472 117.254 115.700 0.137 0.000 2.579 213 S HA 0.156 4.627 4.470 0.001 0.000 0.275 213 S C 1.103 175.782 174.600 0.131 0.000 1.345 213 S CA -0.284 57.999 58.200 0.139 0.000 1.031 213 S CB 0.950 64.209 63.200 0.098 0.000 0.892 213 S HN 0.355 nan 8.310 nan 0.000 0.529 214 S N 0.434 116.209 115.700 0.124 0.000 2.511 214 S HA 0.114 4.584 4.470 0.001 0.000 0.214 214 S C 0.189 174.833 174.600 0.073 0.000 0.997 214 S CA -0.196 58.072 58.200 0.112 0.000 0.908 214 S CB 0.094 63.360 63.200 0.111 0.000 0.803 214 S HN 0.607 nan 8.310 nan 0.000 0.504 215 V N 2.603 122.544 119.914 0.045 0.000 5.957 215 V HA -0.139 3.981 4.120 0.001 0.000 0.225 215 V C -2.586 173.518 176.094 0.016 0.000 0.661 215 V CA -0.170 62.135 62.300 0.008 0.000 0.571 215 V CB -1.943 29.864 31.823 -0.025 0.000 0.361 215 V HN 0.280 nan 8.190 nan 0.000 0.495 216 P HA 0.148 nan 4.420 nan 0.000 0.269 216 P C 1.022 178.328 177.300 0.010 0.000 1.209 216 P CA -0.165 62.944 63.100 0.016 0.000 0.776 216 P CB 0.746 32.452 31.700 0.009 0.000 0.876 217 K N 1.854 122.261 120.400 0.011 0.000 2.044 217 K HA -0.183 4.138 4.320 0.001 0.000 0.210 217 K C 1.241 177.848 176.600 0.012 0.000 1.049 217 K CA 1.962 58.255 56.287 0.011 0.000 0.927 217 K CB -0.808 31.698 32.500 0.011 0.000 0.713 217 K HN 0.458 nan 8.250 nan 0.000 0.443 218 D N -0.017 120.389 120.400 0.010 0.000 2.116 218 D HA -0.153 4.487 4.640 0.001 0.000 0.193 218 D C 1.971 178.283 176.300 0.019 0.000 0.998 218 D CA 1.187 55.196 54.000 0.014 0.000 0.836 218 D CB -0.196 40.608 40.800 0.007 0.000 0.951 218 D HN -0.060 nan 8.370 nan 0.000 0.449 219 V N 0.409 120.330 119.914 0.011 0.000 2.358 219 V HA -0.219 3.902 4.120 0.001 0.000 0.246 219 V C 2.301 178.405 176.094 0.015 0.000 1.047 219 V CA 1.606 63.912 62.300 0.010 0.000 1.035 219 V CB -0.418 31.405 31.823 -0.001 0.000 0.658 219 V HN 0.206 nan 8.190 nan 0.000 0.452 220 K N -0.169 120.236 120.400 0.009 0.000 2.097 220 K HA -0.204 4.116 4.320 0.001 0.000 0.205 220 K C 1.801 178.415 176.600 0.023 0.000 1.050 220 K CA 1.745 58.037 56.287 0.008 0.000 0.938 220 K CB -0.211 32.287 32.500 -0.004 0.000 0.718 220 K HN 0.413 nan 8.250 nan 0.000 0.442 221 D N 0.868 121.282 120.400 0.024 0.000 2.144 221 D HA -0.205 4.436 4.640 0.001 0.000 0.199 221 D C 1.826 178.153 176.300 0.045 0.000 0.984 221 D CA 1.179 55.193 54.000 0.024 0.000 0.834 221 D CB -0.100 40.711 40.800 0.019 0.000 0.955 221 D HN 0.309 nan 8.370 nan 0.000 0.465 222 M N 0.063 119.711 119.600 0.079 0.000 2.086 222 M HA -0.137 4.344 4.480 0.001 0.000 0.261 222 M C 2.038 178.454 176.300 0.193 0.000 1.067 222 M CA 1.293 56.694 55.300 0.170 0.000 1.116 222 M CB 0.003 32.687 32.600 0.140 0.000 1.348 222 M HN -0.072 nan 8.290 nan 0.000 0.407 223 I N 0.762 121.395 120.570 0.105 0.000 2.163 223 I HA -0.359 3.812 4.170 0.001 0.000 0.243 223 I C 1.825 177.995 176.117 0.087 0.000 1.085 223 I CA 1.264 62.619 61.300 0.090 0.000 1.347 223 I CB -0.697 37.334 38.000 0.050 0.000 1.044 223 I HN 0.421 nan 8.210 nan 0.000 0.408 224 N N 0.663 119.396 118.700 0.055 0.000 2.331 224 N HA -0.162 4.578 4.740 0.001 0.000 0.180 224 N C 1.736 177.238 175.510 -0.014 0.000 1.019 224 N CA 0.844 53.912 53.050 0.029 0.000 0.881 224 N CB -0.185 38.316 38.487 0.022 0.000 0.972 224 N HN 0.406 nan 8.380 nan 0.000 0.435 225 K N 0.170 120.537 120.400 -0.055 0.000 2.155 225 K HA -0.080 4.240 4.320 0.001 0.000 0.203 225 K C 0.073 176.456 176.600 -0.360 0.000 1.052 225 K CA 0.946 57.082 56.287 -0.253 0.000 0.948 225 K CB 0.061 32.311 32.500 -0.417 0.000 0.728 225 K HN 0.111 nan 8.250 nan 0.000 0.448 226 Y N -0.001 120.307 120.300 0.015 0.000 2.839 226 Y HA 0.279 4.829 4.550 0.001 0.000 0.361 226 Y C 0.884 176.800 175.900 0.028 0.000 1.008 226 Y CA 0.037 58.149 58.100 0.021 0.000 1.534 226 Y CB 0.906 39.376 38.460 0.018 0.000 1.395 226 Y HN 0.316 nan 8.280 nan 0.000 0.534 227 G N -0.753 108.108 108.800 0.101 0.000 2.199 227 G HA2 -0.249 3.712 3.960 0.001 0.000 0.254 227 G HA3 -0.249 3.712 3.960 0.001 0.000 0.254 227 G C 0.734 175.678 174.900 0.072 0.000 0.982 227 G CA -0.155 44.995 45.100 0.083 0.000 0.632 227 G HN 0.823 nan 8.290 nan 0.000 0.529 228 G N -0.454 108.392 108.800 0.076 0.000 2.572 228 G HA2 0.509 4.470 3.960 0.001 0.000 0.261 228 G HA3 0.509 4.470 3.960 0.001 0.000 0.261 228 G C -0.009 174.928 174.900 0.060 0.000 1.197 228 G CA 0.122 45.261 45.100 0.066 0.000 0.870 228 G HN 0.451 nan 8.290 nan 0.000 0.548 229 K N 0.853 121.293 120.400 0.066 0.000 2.606 229 K HA 0.439 4.760 4.320 0.001 0.000 0.196 229 K C -0.191 176.474 176.600 0.108 0.000 1.048 229 K CA -0.211 56.117 56.287 0.069 0.000 1.017 229 K CB 0.183 32.714 32.500 0.052 0.000 1.413 229 K HN 0.377 nan 8.250 nan 0.000 0.568 230 M N 3.615 123.288 119.600 0.122 0.000 3.124 230 M HA 0.185 4.666 4.480 0.001 0.000 0.298 230 M C -1.899 174.494 176.300 0.156 0.000 1.403 230 M CA -1.444 53.974 55.300 0.197 0.000 0.651 230 M CB 1.374 34.054 32.600 0.134 0.000 1.412 230 M HN 0.176 nan 8.290 nan 0.000 0.477 231 P HA -0.077 nan 4.420 nan 0.000 0.223 231 P C -0.098 177.280 177.300 0.129 0.000 1.151 231 P CA 1.265 64.427 63.100 0.104 0.000 0.787 231 P CB 0.288 32.033 31.700 0.075 0.000 0.788 232 D N -0.269 120.269 120.400 0.231 0.000 2.463 232 D HA 0.230 4.870 4.640 0.001 0.000 0.224 232 D C 0.464 176.927 176.300 0.271 0.000 1.174 232 D CA -0.199 53.949 54.000 0.246 0.000 0.829 232 D CB 0.419 41.357 40.800 0.229 0.000 0.993 232 D HN 0.094 nan 8.370 nan 0.000 0.497 233 A N 0.752 123.597 122.820 0.042 0.000 2.488 233 A HA 0.374 4.694 4.320 0.001 0.000 0.249 233 A C 0.153 177.663 177.584 -0.123 0.000 1.083 233 A CA 0.155 51.963 52.037 -0.381 0.000 0.768 233 A CB 0.516 19.266 19.000 -0.417 0.000 1.017 233 A HN 0.038 nan 8.150 nan 0.000 0.496 234 V N 2.588 122.442 119.914 -0.101 0.000 2.668 234 V HA 0.661 4.782 4.120 0.001 0.000 0.304 234 V C 0.683 176.830 176.094 0.089 0.000 1.071 234 V CA 0.030 62.365 62.300 0.058 0.000 0.894 234 V CB 1.756 33.688 31.823 0.181 0.000 1.008 234 V HN 1.281 nan 8.190 nan 0.000 0.425 235 G N 2.314 111.191 108.800 0.128 0.000 2.887 235 G HA2 0.646 4.607 3.960 0.001 0.000 0.277 235 G HA3 0.646 4.607 3.960 0.001 0.000 0.277 235 G C -0.784 174.291 174.900 0.291 0.000 1.346 235 G CA -0.760 44.435 45.100 0.159 0.000 1.058 235 G HN 0.551 nan 8.290 nan 0.000 0.535 236 V N 2.815 122.889 119.914 0.266 0.000 2.488 236 V HA 0.234 4.355 4.120 0.001 0.000 0.277 236 V C -1.652 174.534 176.094 0.154 0.000 1.046 236 V CA -1.100 61.361 62.300 0.269 0.000 0.986 236 V CB 1.096 33.059 31.823 0.233 0.000 0.989 236 V HN 0.532 nan 8.190 nan 0.000 0.475 237 P HA 0.035 nan 4.420 nan 0.000 0.266 237 P C 0.863 178.219 177.300 0.093 0.000 1.195 237 P CA -0.072 63.066 63.100 0.064 0.000 0.768 237 P CB 1.003 32.713 31.700 0.015 0.000 0.838 238 I N 3.407 124.035 120.570 0.097 0.000 2.264 238 I HA -0.243 3.927 4.170 0.001 0.000 0.248 238 I C 2.014 178.205 176.117 0.123 0.000 1.111 238 I CA 1.660 63.039 61.300 0.132 0.000 1.382 238 I CB -0.659 37.404 38.000 0.105 0.000 1.060 238 I HN 0.388 nan 8.210 nan 0.000 0.418 239 E N -0.328 119.920 120.200 0.080 0.000 2.118 239 E HA -0.199 4.152 4.350 0.001 0.000 0.195 239 E C 2.230 178.883 176.600 0.089 0.000 0.992 239 E CA 1.528 57.968 56.400 0.067 0.000 0.804 239 E CB -0.171 29.544 29.700 0.024 0.000 0.741 239 E HN 0.487 nan 8.360 nan 0.000 0.458 240 S N 0.672 116.424 115.700 0.087 0.000 2.383 240 S HA -0.091 4.379 4.470 0.001 0.000 0.227 240 S C 2.011 176.691 174.600 0.134 0.000 1.026 240 S CA 0.713 58.981 58.200 0.113 0.000 0.981 240 S CB -0.087 63.159 63.200 0.078 0.000 0.818 240 S HN 0.205 nan 8.310 nan 0.000 0.472 241 I N 1.051 121.697 120.570 0.127 0.000 2.252 241 I HA -0.107 4.063 4.170 0.001 0.000 0.245 241 I C 2.125 178.310 176.117 0.113 0.000 1.102 241 I CA 0.743 62.105 61.300 0.104 0.000 1.385 241 I CB -0.377 37.705 38.000 0.137 0.000 1.064 241 I HN 0.129 nan 8.210 nan 0.000 0.414 242 V N 0.403 120.415 119.914 0.163 0.000 2.407 242 V HA -0.354 3.767 4.120 0.001 0.000 0.248 242 V C 2.440 178.635 176.094 0.168 0.000 1.055 242 V CA 2.142 64.541 62.300 0.165 0.000 1.049 242 V CB -0.960 30.956 31.823 0.157 0.000 0.662 242 V HN 0.535 nan 8.190 nan 0.000 0.455 243 H N -0.070 119.027 119.070 0.045 0.000 2.353 243 H HA -0.152 4.404 4.556 0.001 0.000 0.300 243 H C 2.277 177.615 175.328 0.017 0.000 1.090 243 H CA 1.338 57.403 56.048 0.028 0.000 1.327 243 H CB 0.198 29.973 29.762 0.021 0.000 1.383 243 H HN 0.439 nan 8.280 nan 0.000 0.508 244 A N 1.090 123.910 122.820 0.001 0.000 1.898 244 A HA -0.111 4.209 4.320 0.001 0.000 0.216 244 A C 2.501 180.042 177.584 -0.072 0.000 1.181 244 A CA 1.197 53.178 52.037 -0.093 0.000 0.620 244 A CB -0.680 18.292 19.000 -0.047 0.000 0.819 244 A HN 0.452 nan 8.150 nan 0.000 0.442 245 I N -0.183 120.371 120.570 -0.028 0.000 2.163 245 I HA -0.249 3.921 4.170 0.001 0.000 0.243 245 I C 2.620 178.728 176.117 -0.015 0.000 1.085 245 I CA 1.286 62.570 61.300 -0.026 0.000 1.347 245 I CB -0.569 37.444 38.000 0.021 0.000 1.044 245 I HN 0.410 nan 8.210 nan 0.000 0.408 246 G N -0.052 108.758 108.800 0.016 0.000 2.498 246 G HA2 -0.168 3.793 3.960 0.001 0.000 0.219 246 G HA3 -0.168 3.793 3.960 0.001 0.000 0.219 246 G C 1.332 176.214 174.900 -0.030 0.000 1.119 246 G CA 0.486 45.597 45.100 0.020 0.000 0.766 246 G HN 0.293 nan 8.290 nan 0.000 0.552 247 E N -0.281 119.870 120.200 -0.082 0.000 2.476 247 E HA 0.251 4.602 4.350 0.001 0.000 0.196 247 E C 1.574 178.123 176.600 -0.084 0.000 1.029 247 E CA 0.480 56.820 56.400 -0.099 0.000 0.896 247 E CB 0.500 30.100 29.700 -0.166 0.000 1.012 247 E HN 0.416 nan 8.360 nan 0.000 0.475 248 G N 0.103 108.855 108.800 -0.080 0.000 2.227 248 G HA2 -0.208 3.753 3.960 0.001 0.000 0.168 248 G HA3 -0.208 3.753 3.960 0.001 0.000 0.168 248 G C 0.242 175.088 174.900 -0.090 0.000 1.006 248 G CA -0.089 44.961 45.100 -0.084 0.000 0.684 248 G HN 0.124 nan 8.290 nan 0.000 0.489 249 V N 0.794 120.654 119.914 -0.091 0.000 2.614 249 V HA 0.372 4.492 4.120 0.001 0.000 0.291 249 V C 1.302 177.322 176.094 -0.123 0.000 1.049 249 V CA 0.548 62.788 62.300 -0.100 0.000 1.038 249 V CB 1.378 33.140 31.823 -0.100 0.000 0.980 249 V HN 0.444 nan 8.190 nan 0.000 0.481 250 C N 3.475 122.692 119.300 -0.137 0.000 3.580 250 C HA 0.319 4.780 4.460 0.001 0.000 0.337 250 C C 0.715 175.606 174.990 -0.164 0.000 1.412 250 C CA -0.451 58.473 59.018 -0.156 0.000 1.797 250 C CB -0.491 27.150 27.740 -0.165 0.000 2.470 250 C HN 0.849 nan 8.230 nan 0.000 0.691 251 K N 1.409 121.698 120.400 -0.184 0.000 2.471 251 K HA 0.670 4.991 4.320 0.001 0.000 0.252 251 K C -1.930 174.500 176.600 -0.283 0.000 0.938 251 K CA -0.357 55.795 56.287 -0.225 0.000 0.796 251 K CB 0.878 33.255 32.500 -0.204 0.000 1.161 251 K HN 0.048 nan 8.250 nan 0.000 0.425 252 I N 3.407 123.743 120.570 -0.392 0.000 2.410 252 I HA 0.251 4.422 4.170 0.001 0.000 0.286 252 I C -0.830 175.083 176.117 -0.341 0.000 1.009 252 I CA -0.702 60.344 61.300 -0.424 0.000 1.111 252 I CB 1.572 39.074 38.000 -0.830 0.000 1.262 252 I HN 0.479 nan 8.210 nan 0.000 0.443 253 N N 5.373 123.921 118.700 -0.253 0.000 2.458 253 N HA 0.462 5.203 4.740 0.001 0.000 0.270 253 N C -0.870 174.598 175.510 -0.070 0.000 1.102 253 N CA -0.162 52.758 53.050 -0.217 0.000 0.967 253 N CB 1.515 39.829 38.487 -0.288 0.000 1.078 253 N HN 0.255 nan 8.380 nan 0.000 0.471 254 V N 1.894 121.794 119.914 -0.023 0.000 2.525 254 V HA 0.250 4.371 4.120 0.001 0.000 0.299 254 V C 0.242 176.446 176.094 0.184 0.000 1.034 254 V CA -0.509 61.885 62.300 0.156 0.000 0.863 254 V CB 1.844 33.883 31.823 0.360 0.000 0.999 254 V HN 0.651 nan 8.190 nan 0.000 0.423 255 D N 1.932 122.407 120.400 0.126 0.000 2.954 255 D HA 0.015 4.656 4.640 0.001 0.000 0.266 255 D C 1.871 178.211 176.300 0.067 0.000 1.277 255 D CA 1.097 55.153 54.000 0.094 0.000 1.130 255 D CB 0.669 41.493 40.800 0.041 0.000 1.440 255 D HN 0.348 nan 8.370 nan 0.000 0.427 256 S N 0.714 116.445 115.700 0.051 0.000 2.383 256 S HA -0.136 4.334 4.470 0.001 0.000 0.229 256 S C 1.211 175.827 174.600 0.027 0.000 1.030 256 S CA 1.478 59.695 58.200 0.028 0.000 1.002 256 S CB -0.365 62.845 63.200 0.017 0.000 0.829 256 S HN 0.316 nan 8.310 nan 0.000 0.467 257 D N 1.362 121.792 120.400 0.051 0.000 2.123 257 D HA -0.045 4.596 4.640 0.001 0.000 0.196 257 D C 2.157 178.471 176.300 0.023 0.000 0.992 257 D CA 1.117 55.142 54.000 0.041 0.000 0.833 257 D CB -0.460 40.383 40.800 0.071 0.000 0.954 257 D HN 0.283 nan 8.370 nan 0.000 0.455 258 S N 0.165 115.886 115.700 0.035 0.000 2.368 258 S HA -0.076 4.395 4.470 0.001 0.000 0.224 258 S C 1.904 176.502 174.600 -0.004 0.000 1.029 258 S CA 0.644 58.847 58.200 0.005 0.000 0.988 258 S CB 0.046 63.256 63.200 0.018 0.000 0.838 258 S HN 0.243 nan 8.310 nan 0.000 0.462 259 R N 0.787 121.289 120.500 0.004 0.000 2.073 259 R HA 0.015 4.356 4.340 0.001 0.000 0.234 259 R C 2.411 178.704 176.300 -0.012 0.000 1.134 259 R CA 1.530 57.625 56.100 -0.008 0.000 0.952 259 R CB -0.361 29.935 30.300 -0.006 0.000 0.850 259 R HN 0.399 nan 8.270 nan 0.000 0.433 260 M N -0.189 119.405 119.600 -0.009 0.000 2.175 260 M HA -0.091 4.390 4.480 0.001 0.000 0.264 260 M C 2.519 178.810 176.300 -0.015 0.000 1.063 260 M CA 1.564 56.857 55.300 -0.012 0.000 1.119 260 M CB -0.255 32.336 32.600 -0.015 0.000 1.377 260 M HN 0.247 nan 8.290 nan 0.000 0.415 261 A N 0.400 123.209 122.820 -0.018 0.000 1.877 261 A HA -0.229 4.092 4.320 0.001 0.000 0.216 261 A C 2.185 179.749 177.584 -0.034 0.000 1.186 261 A CA 1.981 54.003 52.037 -0.025 0.000 0.620 261 A CB -0.703 18.278 19.000 -0.032 0.000 0.822 261 A HN 0.571 nan 8.150 nan 0.000 0.443 262 M N -0.800 118.780 119.600 -0.034 0.000 2.099 262 M HA -0.125 4.356 4.480 0.001 0.000 0.262 262 M C 2.061 178.328 176.300 -0.056 0.000 1.067 262 M CA 2.296 57.572 55.300 -0.039 0.000 1.124 262 M CB -0.365 32.219 32.600 -0.027 0.000 1.353 262 M HN 0.356 nan 8.290 nan 0.000 0.410 263 T N 0.266 114.790 114.554 -0.050 0.000 2.746 263 T HA -0.075 4.276 4.350 0.001 0.000 0.267 263 T C 1.649 176.299 174.700 -0.084 0.000 1.039 263 T CA 1.527 63.586 62.100 -0.069 0.000 1.142 263 T CB -0.933 67.913 68.868 -0.037 0.000 0.866 263 T HN 0.709 nan 8.240 nan 0.000 0.444 264 G N 1.053 109.824 108.800 -0.048 0.000 2.440 264 G HA2 -0.085 3.876 3.960 0.001 0.000 0.218 264 G HA3 -0.085 3.876 3.960 0.001 0.000 0.218 264 G C 1.808 176.656 174.900 -0.086 0.000 1.154 264 G CA 0.942 46.024 45.100 -0.030 0.000 0.767 264 G HN 0.583 nan 8.290 nan 0.000 0.552 265 A N 0.548 123.310 122.820 -0.096 0.000 1.930 265 A HA 0.121 4.442 4.320 0.001 0.000 0.217 265 A C 2.392 179.869 177.584 -0.179 0.000 1.175 265 A CA 1.140 53.104 52.037 -0.121 0.000 0.627 265 A CB -0.281 18.672 19.000 -0.078 0.000 0.815 265 A HN 0.387 nan 8.150 nan 0.000 0.443 266 I N -1.021 119.418 120.570 -0.218 0.000 2.252 266 I HA -0.240 3.931 4.170 0.001 0.000 0.245 266 I C 2.735 178.489 176.117 -0.605 0.000 1.102 266 I CA 1.180 62.231 61.300 -0.415 0.000 1.385 266 I CB -0.360 37.349 38.000 -0.486 0.000 1.064 266 I HN 0.267 nan 8.210 nan 0.000 0.414 267 R N 0.801 121.062 120.500 -0.397 0.000 2.105 267 R HA -0.222 4.119 4.340 0.001 0.000 0.239 267 R C 2.343 178.493 176.300 -0.249 0.000 1.135 267 R CA 1.505 57.470 56.100 -0.225 0.000 0.967 267 R CB -0.287 29.989 30.300 -0.040 0.000 0.861 267 R HN 0.315 nan 8.270 nan 0.000 0.442 268 K N 0.607 120.721 120.400 -0.477 0.000 2.026 268 K HA -0.121 4.199 4.320 0.001 0.000 0.208 268 K C 1.935 178.294 176.600 -0.401 0.000 1.048 268 K CA 1.397 57.127 56.287 -0.929 0.000 0.929 268 K CB 0.047 32.068 32.500 -0.797 0.000 0.713 268 K HN -0.020 nan 8.250 nan 0.000 0.439 269 V N 1.085 120.895 119.914 -0.173 0.000 2.343 269 V HA -0.232 3.889 4.120 0.001 0.000 0.247 269 V C 2.226 178.450 176.094 0.217 0.000 1.051 269 V CA 1.569 63.905 62.300 0.060 0.000 1.036 269 V CB -0.626 31.266 31.823 0.115 0.000 0.654 269 V HN 0.259 nan 8.190 nan 0.000 0.451 270 F N 0.029 119.938 119.950 -0.069 0.000 2.216 270 F HA -0.117 4.411 4.527 0.001 0.000 0.300 270 F C 2.271 178.063 175.800 -0.013 0.000 1.085 270 F CA 0.983 58.949 58.000 -0.055 0.000 1.326 270 F CB -0.969 37.972 39.000 -0.098 0.000 1.027 270 F HN 0.015 nan 8.300 nan 0.000 0.497 271 V N -0.614 119.409 119.914 0.183 0.000 2.379 271 V HA -0.152 3.968 4.120 0.001 0.000 0.243 271 V C 2.001 178.141 176.094 0.076 0.000 1.035 271 V CA 1.402 63.794 62.300 0.153 0.000 1.035 271 V CB -0.452 31.550 31.823 0.299 0.000 0.673 271 V HN 0.208 nan 8.190 nan 0.000 0.457 272 E N -0.683 119.530 120.200 0.021 0.000 2.216 272 E HA -0.078 4.272 4.350 0.001 0.000 0.192 272 E C 0.281 176.644 176.600 -0.394 0.000 0.988 272 E CA 0.812 57.136 56.400 -0.127 0.000 0.834 272 E CB 0.068 29.715 29.700 -0.089 0.000 0.772 272 E HN 0.696 nan 8.360 nan 0.000 0.479 273 H N -0.285 118.824 119.070 0.065 0.000 2.429 273 H HA 0.106 4.663 4.556 0.001 0.000 0.231 273 H C -1.926 173.448 175.328 0.076 0.000 1.416 273 H CA -1.447 54.640 56.048 0.065 0.000 1.443 273 H CB 0.936 30.734 29.762 0.059 0.000 1.591 273 H HN 0.043 nan 8.280 nan 0.000 0.507 274 P HA -0.204 nan 4.420 nan 0.000 0.228 274 P C 1.152 178.495 177.300 0.071 0.000 1.151 274 P CA 1.056 64.186 63.100 0.050 0.000 0.770 274 P CB 0.600 32.308 31.700 0.014 0.000 0.786 275 E N 0.906 121.181 120.200 0.124 0.000 2.285 275 E HA -0.057 4.293 4.350 0.001 0.000 0.194 275 E C 0.308 177.029 176.600 0.201 0.000 0.997 275 E CA 0.434 56.925 56.400 0.151 0.000 0.845 275 E CB -0.339 29.446 29.700 0.142 0.000 0.782 275 E HN 0.254 nan 8.360 nan 0.000 0.491 276 K N 0.677 121.176 120.400 0.165 0.000 2.298 276 K HA 0.169 4.490 4.320 0.001 0.000 0.280 276 K C -0.020 176.690 176.600 0.183 0.000 1.032 276 K CA -0.138 56.205 56.287 0.094 0.000 0.958 276 K CB 0.376 32.938 32.500 0.104 0.000 0.978 276 K HN 0.169 nan 8.250 nan 0.000 0.472 277 F N -1.473 118.567 119.950 0.150 0.000 2.915 277 F HA 0.248 4.775 4.527 0.001 0.000 0.347 277 F C -0.143 175.763 175.800 0.177 0.000 1.104 277 F CA -0.944 57.165 58.000 0.182 0.000 1.126 277 F CB 0.330 39.378 39.000 0.079 0.000 1.145 277 F HN 0.274 nan 8.300 nan 0.000 0.541 278 D N 3.417 123.554 120.400 -0.438 0.000 2.295 278 D HA 0.245 4.886 4.640 0.001 0.000 0.248 278 D C -1.788 174.317 176.300 -0.325 0.000 1.154 278 D CA -2.202 51.620 54.000 -0.297 0.000 0.857 278 D CB 2.060 42.637 40.800 -0.372 0.000 1.117 278 D HN -0.086 nan 8.370 nan 0.000 0.468 279 P HA -0.136 nan 4.420 nan 0.000 0.217 279 P C 1.102 177.943 177.300 -0.766 0.000 1.148 279 P CA 1.231 63.809 63.100 -0.870 0.000 0.834 279 P CB 0.231 31.737 31.700 -0.324 0.000 0.783 280 R N -0.648 119.615 120.500 -0.395 0.000 2.159 280 R HA -0.138 4.203 4.340 0.001 0.000 0.237 280 R C 1.483 177.622 176.300 -0.268 0.000 1.131 280 R CA 1.369 57.304 56.100 -0.274 0.000 0.982 280 R CB -0.787 29.407 30.300 -0.177 0.000 0.868 280 R HN 0.263 nan 8.270 nan 0.000 0.453 281 D N -0.461 119.762 120.400 -0.295 0.000 2.312 281 D HA -0.124 4.517 4.640 0.001 0.000 0.211 281 D C 1.277 177.550 176.300 -0.045 0.000 0.964 281 D CA 1.126 55.034 54.000 -0.154 0.000 0.877 281 D CB 0.097 40.836 40.800 -0.102 0.000 0.924 281 D HN 0.520 nan 8.370 nan 0.000 0.515 282 Y N -2.435 117.849 120.300 -0.026 0.000 2.589 282 Y HA 0.277 4.827 4.550 0.001 0.000 0.271 282 Y C 1.692 177.542 175.900 -0.082 0.000 1.107 282 Y CA -0.395 57.668 58.100 -0.061 0.000 1.273 282 Y CB -0.375 38.037 38.460 -0.079 0.000 1.266 282 Y HN -0.250 nan 8.280 nan 0.000 0.504 283 L N 1.747 122.884 121.223 -0.143 0.000 2.217 283 L HA 0.152 4.493 4.340 0.001 0.000 0.211 283 L C 2.371 179.201 176.870 -0.065 0.000 1.107 283 L CA 1.497 56.301 54.840 -0.060 0.000 0.783 283 L CB -1.283 40.709 42.059 -0.111 0.000 0.919 283 L HN 0.523 nan 8.230 nan 0.000 0.442 284 G N 0.135 108.878 108.800 -0.095 0.000 2.453 284 G HA2 -0.193 3.767 3.960 0.001 0.000 0.215 284 G HA3 -0.193 3.767 3.960 0.001 0.000 0.215 284 G C -0.561 174.307 174.900 -0.053 0.000 1.201 284 G CA 0.594 45.650 45.100 -0.073 0.000 0.784 284 G HN 0.288 nan 8.290 nan 0.000 0.545 285 P HA -0.015 nan 4.420 nan 0.000 0.219 285 P C 2.068 179.344 177.300 -0.041 0.000 1.146 285 P CA 1.597 64.672 63.100 -0.041 0.000 0.808 285 P CB -0.323 31.356 31.700 -0.034 0.000 0.779 286 G N 0.125 108.904 108.800 -0.034 0.000 2.421 286 G HA2 -0.273 3.687 3.960 0.001 0.000 0.216 286 G HA3 -0.273 3.687 3.960 0.001 0.000 0.216 286 G C 1.707 176.584 174.900 -0.038 0.000 1.171 286 G CA 0.687 45.766 45.100 -0.034 0.000 0.775 286 G HN 0.219 nan 8.290 nan 0.000 0.543 287 R N 0.398 120.875 120.500 -0.037 0.000 2.091 287 R HA -0.105 4.236 4.340 0.001 0.000 0.238 287 R C 1.970 178.241 176.300 -0.050 0.000 1.136 287 R CA 1.905 57.981 56.100 -0.040 0.000 0.959 287 R CB -0.355 29.923 30.300 -0.036 0.000 0.856 287 R HN 0.192 nan 8.270 nan 0.000 0.437 288 D N 0.335 120.706 120.400 -0.048 0.000 2.144 288 D HA -0.106 4.535 4.640 0.001 0.000 0.199 288 D C 1.725 177.993 176.300 -0.054 0.000 0.984 288 D CA 1.435 55.405 54.000 -0.050 0.000 0.834 288 D CB -0.211 40.562 40.800 -0.045 0.000 0.955 288 D HN 0.430 nan 8.370 nan 0.000 0.465 289 A N 0.641 123.431 122.820 -0.051 0.000 1.930 289 A HA -0.111 4.210 4.320 0.001 0.000 0.217 289 A C 2.341 179.889 177.584 -0.060 0.000 1.175 289 A CA 0.694 52.701 52.037 -0.049 0.000 0.627 289 A CB -0.628 18.345 19.000 -0.044 0.000 0.815 289 A HN 0.182 nan 8.150 nan 0.000 0.443 290 I N -0.450 120.080 120.570 -0.067 0.000 2.226 290 I HA -0.234 3.936 4.170 0.001 0.000 0.245 290 I C 2.561 178.605 176.117 -0.121 0.000 1.100 290 I CA 1.772 63.019 61.300 -0.090 0.000 1.374 290 I CB -0.521 37.425 38.000 -0.090 0.000 1.057 290 I HN 0.255 nan 8.210 nan 0.000 0.413 291 T N -0.001 114.487 114.554 -0.109 0.000 2.777 291 T HA -0.131 4.219 4.350 0.001 0.000 0.266 291 T C 1.795 176.427 174.700 -0.113 0.000 1.040 291 T CA 1.103 63.129 62.100 -0.123 0.000 1.141 291 T CB -0.138 68.672 68.868 -0.096 0.000 0.868 291 T HN 0.261 nan 8.240 nan 0.000 0.444 292 E N 1.006 121.154 120.200 -0.086 0.000 2.150 292 E HA -0.010 4.340 4.350 0.001 0.000 0.193 292 E C 2.081 178.635 176.600 -0.078 0.000 0.985 292 E CA 0.510 56.867 56.400 -0.073 0.000 0.814 292 E CB -0.390 29.278 29.700 -0.054 0.000 0.752 292 E HN 0.377 nan 8.360 nan 0.000 0.466 293 M N 0.160 119.711 119.600 -0.081 0.000 2.200 293 M HA -0.103 4.377 4.480 0.001 0.000 0.265 293 M C 1.588 177.825 176.300 -0.104 0.000 1.066 293 M CA 1.021 56.276 55.300 -0.075 0.000 1.127 293 M CB -0.127 32.436 32.600 -0.061 0.000 1.379 293 M HN 0.066 nan 8.290 nan 0.000 0.420 294 L N 0.560 121.692 121.223 -0.152 0.000 2.156 294 L HA -0.033 4.307 4.340 0.001 0.000 0.208 294 L C 2.257 179.016 176.870 -0.185 0.000 1.095 294 L CA 1.165 55.880 54.840 -0.208 0.000 0.770 294 L CB -0.999 40.846 42.059 -0.356 0.000 0.914 294 L HN 0.269 nan 8.230 nan 0.000 0.439 295 I N 0.816 121.297 120.570 -0.148 0.000 2.118 295 I HA -0.261 3.910 4.170 0.001 0.000 0.241 295 I C -0.322 175.720 176.117 -0.124 0.000 1.070 295 I CA 1.661 62.887 61.300 -0.124 0.000 1.327 295 I CB -1.387 36.556 38.000 -0.096 0.000 1.034 295 I HN 0.243 nan 8.210 nan 0.000 0.405 296 P HA -0.171 nan 4.420 nan 0.000 0.223 296 P C 1.417 178.614 177.300 -0.171 0.000 1.151 296 P CA 1.424 64.459 63.100 -0.109 0.000 0.787 296 P CB -0.106 31.548 31.700 -0.076 0.000 0.788 297 K N 0.447 120.701 120.400 -0.244 0.000 2.025 297 K HA -0.061 4.260 4.320 0.001 0.000 0.207 297 K C 2.206 178.333 176.600 -0.789 0.000 1.049 297 K CA 0.982 56.981 56.287 -0.481 0.000 0.933 297 K CB -0.437 31.829 32.500 -0.389 0.000 0.714 297 K HN 0.033 nan 8.250 nan 0.000 0.438 298 I N 1.375 121.674 120.570 -0.451 0.000 2.226 298 I HA -0.286 3.884 4.170 0.001 0.000 0.245 298 I C 2.216 178.250 176.117 -0.139 0.000 1.100 298 I CA 1.343 62.493 61.300 -0.251 0.000 1.374 298 I CB -0.147 37.814 38.000 -0.066 0.000 1.057 298 I HN 0.158 nan 8.210 nan 0.000 0.413 299 K N 0.899 121.222 120.400 -0.127 0.000 2.063 299 K HA -0.169 4.152 4.320 0.001 0.000 0.208 299 K C 2.253 178.842 176.600 -0.017 0.000 1.048 299 K CA 1.625 57.877 56.287 -0.058 0.000 0.928 299 K CB -0.316 32.149 32.500 -0.058 0.000 0.713 299 K HN 0.325 nan 8.250 nan 0.000 0.442 300 A N 0.885 123.671 122.820 -0.057 0.000 1.969 300 A HA -0.118 4.203 4.320 0.001 0.000 0.218 300 A C 1.781 179.499 177.584 0.223 0.000 1.169 300 A CA 1.128 53.191 52.037 0.044 0.000 0.635 300 A CB -0.508 18.501 19.000 0.016 0.000 0.810 300 A HN 0.158 nan 8.150 nan 0.000 0.445 301 F N -0.637 119.364 119.950 0.086 0.000 2.293 301 F HA 0.190 4.717 4.527 0.001 0.000 0.300 301 F C 2.181 178.060 175.800 0.130 0.000 1.086 301 F CA 0.509 58.572 58.000 0.104 0.000 1.375 301 F CB -1.044 38.022 39.000 0.110 0.000 1.045 301 F HN 0.421 nan 8.300 nan 0.000 0.516 302 G N -0.590 108.373 108.800 0.271 0.000 2.157 302 G HA2 -0.301 3.660 3.960 0.001 0.000 0.239 302 G HA3 -0.301 3.660 3.960 0.001 0.000 0.239 302 G C 1.208 176.150 174.900 0.070 0.000 0.982 302 G CA 0.704 45.919 45.100 0.191 0.000 0.650 302 G HN 0.470 nan 8.290 nan 0.000 0.527 303 S N -0.471 115.257 115.700 0.047 0.000 2.562 303 S HA 0.620 5.091 4.470 0.001 0.000 0.221 303 S C 1.440 175.996 174.600 -0.073 0.000 0.975 303 S CA 1.259 59.343 58.200 -0.192 0.000 0.918 303 S CB 0.267 63.496 63.200 0.048 0.000 0.772 303 S HN 1.925 nan 8.310 nan 0.000 0.531 304 A N 0.978 123.777 122.820 -0.036 0.000 2.511 304 A HA 0.517 4.837 4.320 0.001 0.000 0.242 304 A C 1.543 179.007 177.584 -0.200 0.000 1.069 304 A CA 0.220 52.207 52.037 -0.083 0.000 0.763 304 A CB -1.013 17.945 19.000 -0.071 0.000 1.001 304 A HN 1.556 nan 8.150 nan 0.000 0.498 305 G N 0.873 109.554 108.800 -0.199 0.000 2.162 305 G HA2 -0.239 3.721 3.960 0.001 0.000 0.260 305 G HA3 -0.239 3.721 3.960 0.001 0.000 0.260 305 G C 0.564 175.233 174.900 -0.384 0.000 0.976 305 G CA 0.735 45.667 45.100 -0.280 0.000 0.655 305 G HN 0.976 nan 8.290 nan 0.000 0.533 306 H N -0.591 118.366 119.070 -0.189 0.000 2.586 306 H HA 0.432 4.988 4.556 0.001 0.000 0.273 306 H C 2.556 177.808 175.328 -0.127 0.000 0.997 306 H CA 0.848 56.794 56.048 -0.170 0.000 1.177 306 H CB 0.244 29.810 29.762 -0.326 0.000 1.471 306 H HN 0.559 nan 8.280 nan 0.000 0.538 307 A N 0.682 123.469 122.820 -0.056 0.000 2.019 307 A HA -0.074 4.246 4.320 0.001 0.000 0.219 307 A C 2.481 179.930 177.584 -0.225 0.000 1.164 307 A CA 1.522 53.485 52.037 -0.124 0.000 0.644 307 A CB -0.640 18.309 19.000 -0.085 0.000 0.805 307 A HN 0.390 nan 8.150 nan 0.000 0.449 308 G N -1.236 107.468 108.800 -0.160 0.000 3.141 308 G HA2 0.154 4.114 3.960 0.001 0.000 0.218 308 G HA3 0.154 4.114 3.960 0.001 0.000 0.218 308 G C 0.501 175.325 174.900 -0.126 0.000 1.170 308 G CA 0.590 45.601 45.100 -0.148 0.000 0.769 308 G HN 0.367 nan 8.290 nan 0.000 0.546 309 D N -0.131 120.198 120.400 -0.118 0.000 2.219 309 D HA 0.048 4.689 4.640 0.001 0.000 0.205 309 D C 0.409 176.819 176.300 0.184 0.000 0.970 309 D CA 0.862 54.907 54.000 0.076 0.000 0.851 309 D CB 0.016 40.999 40.800 0.305 0.000 0.943 309 D HN 0.620 nan 8.370 nan 0.000 0.488 310 Y N -2.070 118.285 120.300 0.090 0.000 2.597 310 Y HA 0.445 4.996 4.550 0.001 0.000 0.340 310 Y C -0.346 175.599 175.900 0.076 0.000 1.097 310 Y CA -1.680 56.471 58.100 0.084 0.000 1.037 310 Y CB 1.051 39.569 38.460 0.097 0.000 1.305 310 Y HN -0.427 nan 8.280 nan 0.000 0.463 311 K N 2.144 122.695 120.400 0.252 0.000 2.297 311 K HA 0.511 4.831 4.320 0.001 0.000 0.286 311 K C -1.152 175.610 176.600 0.270 0.000 1.053 311 K CA -0.499 55.891 56.287 0.171 0.000 0.940 311 K CB 0.892 33.468 32.500 0.127 0.000 1.019 311 K HN 0.718 nan 8.250 nan 0.000 0.475 312 V N 4.910 124.961 119.914 0.228 0.000 2.555 312 V HA 0.052 4.173 4.120 0.001 0.000 0.286 312 V C 0.060 176.268 176.094 0.189 0.000 1.044 312 V CA -0.611 61.850 62.300 0.268 0.000 1.026 312 V CB 1.299 33.246 31.823 0.207 0.000 0.981 312 V HN 0.521 nan 8.190 nan 0.000 0.480 313 V N 5.429 125.470 119.914 0.213 0.000 2.465 313 V HA 0.278 4.399 4.120 0.001 0.000 0.279 313 V C 0.687 176.805 176.094 0.040 0.000 1.045 313 V CA -0.233 62.149 62.300 0.138 0.000 0.938 313 V CB 1.669 33.642 31.823 0.250 0.000 0.986 313 V HN 1.088 nan 8.190 nan 0.000 0.467 314 S N 5.228 120.918 115.700 -0.017 0.000 2.600 314 S HA 0.309 4.779 4.470 0.001 0.000 0.265 314 S C 1.114 175.643 174.600 -0.119 0.000 1.325 314 S CA -0.513 57.664 58.200 -0.038 0.000 1.002 314 S CB 0.572 63.754 63.200 -0.030 0.000 0.921 314 S HN 0.519 nan 8.310 nan 0.000 0.554 315 L N 0.256 121.434 121.223 -0.075 0.000 2.079 315 L HA -0.120 4.221 4.340 0.001 0.000 0.210 315 L C 2.943 179.726 176.870 -0.146 0.000 1.081 315 L CA 1.944 56.724 54.840 -0.100 0.000 0.752 315 L CB -0.720 41.326 42.059 -0.022 0.000 0.896 315 L HN 0.833 nan 8.230 nan 0.000 0.433 316 E N 0.869 121.004 120.200 -0.109 0.000 2.058 316 E HA -0.242 4.109 4.350 0.001 0.000 0.194 316 E C 1.945 178.444 176.600 -0.168 0.000 0.997 316 E CA 1.674 58.009 56.400 -0.109 0.000 0.801 316 E CB -0.005 29.653 29.700 -0.070 0.000 0.746 316 E HN 0.467 nan 8.360 nan 0.000 0.450 317 E N -0.282 119.799 120.200 -0.199 0.000 2.150 317 E HA -0.066 4.284 4.350 0.001 0.000 0.193 317 E C 1.927 178.209 176.600 -0.531 0.000 0.985 317 E CA 0.781 57.030 56.400 -0.253 0.000 0.814 317 E CB -0.169 29.432 29.700 -0.166 0.000 0.752 317 E HN 0.361 nan 8.360 nan 0.000 0.466 318 A N 1.547 123.917 122.820 -0.750 0.000 2.121 318 A HA -0.170 4.150 4.320 0.001 0.000 0.218 318 A C 1.788 178.855 177.584 -0.861 0.000 1.154 318 A CA 0.949 52.079 52.037 -1.512 0.000 0.679 318 A CB -0.248 17.909 19.000 -1.404 0.000 0.795 318 A HN 0.050 nan 8.150 nan 0.000 0.458 319 K N -0.178 119.993 120.400 -0.381 0.000 2.209 319 K HA -0.076 4.245 4.320 0.001 0.000 0.204 319 K C 2.079 178.611 176.600 -0.113 0.000 1.048 319 K CA 0.996 57.217 56.287 -0.111 0.000 0.940 319 K CB -0.263 32.192 32.500 -0.074 0.000 0.729 319 K HN 0.464 nan 8.250 nan 0.000 0.451 320 A N 0.591 123.270 122.820 -0.234 0.000 2.067 320 A HA -0.132 4.189 4.320 0.001 0.000 0.219 320 A C 1.273 178.830 177.584 -0.045 0.000 1.158 320 A CA 0.726 52.696 52.037 -0.111 0.000 0.661 320 A CB -0.571 18.377 19.000 -0.087 0.000 0.801 320 A HN 0.371 nan 8.150 nan 0.000 0.452 321 W N -1.221 119.879 121.300 -0.334 0.000 2.525 321 W HA 0.083 4.744 4.660 0.001 0.000 0.259 321 W C 0.146 176.284 176.519 -0.635 0.000 1.253 321 W CA 0.002 56.988 57.345 -0.598 0.000 1.262 321 W CB -0.972 27.872 29.460 -1.028 0.000 1.122 321 W HN 0.347 nan 8.180 nan 0.000 0.607 322 Y N 0.000 120.354 120.300 0.089 0.000 2.660 322 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 322 Y CA 0.000 58.115 58.100 0.024 0.000 1.940 322 Y CB 0.000 38.440 38.460 -0.033 0.000 1.050 322 Y HN 0.000 nan 8.280 nan 0.000 0.758