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 2bgt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIAIINMGN NVINFKTVPS SETIYLFKVI SEMGLNVDII SLKNGVYTKS DATA SEQUENCE FDEVDVNDYD RLIVVNSXXX XXXXKPNLAI LSAQKFMAKY KSKIYYLFTD DATA SEQUENCE IRLPFSQXXX XXXXXXXXXX XXEEELLIKS PIKVISQGIN LDIAKAAHKK DATA SEQUENCE VDNVIEFEYF PIEQYKIHMN DFQLSKPTKK TLDVIYGGSF RSGQRESKMV DATA SEQUENCE EFLFDTGLNI EFFGNAREKQ FKNPKYPWTK APVFTGKIPM NMVSEKNSQA DATA SEQUENCE IAALIIGDKN YNDNFITLRV WETMASDAVM LIDEEFDTKH RIINDARFYV DATA SEQUENCE NNRAELIDRV NELKHSDVLR KEMLSIQHDI LNKTRAKKAE WQDAFKKAID DATA SEQUENCE L 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.332 176.300 0.053 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 K N 1.330 121.781 120.400 0.085 0.000 2.235 2 K HA 0.794 5.115 4.320 0.002 0.000 0.266 2 K C -1.200 175.567 176.600 0.278 0.000 0.980 2 K CA -0.548 55.832 56.287 0.155 0.000 0.849 2 K CB 1.766 34.306 32.500 0.067 0.000 1.098 2 K HN 0.380 nan 8.250 nan 0.000 0.445 3 I N 2.096 122.827 120.570 0.268 0.000 2.493 3 I HA 0.470 4.641 4.170 0.002 0.000 0.298 3 I C -0.439 175.766 176.117 0.147 0.000 0.998 3 I CA -0.392 61.027 61.300 0.199 0.000 1.137 3 I CB 2.060 40.119 38.000 0.098 0.000 1.310 3 I HN 0.628 nan 8.210 nan 0.000 0.445 4 A N 6.573 129.348 122.820 -0.076 0.000 2.401 4 A HA 0.915 5.236 4.320 0.002 0.000 0.310 4 A C -0.886 176.584 177.584 -0.191 0.000 1.075 4 A CA -0.503 51.313 52.037 -0.368 0.000 0.746 4 A CB 1.014 19.404 19.000 -1.017 0.000 1.277 4 A HN 0.604 nan 8.150 nan 0.000 0.425 5 I N 1.967 122.429 120.570 -0.180 0.000 2.509 5 I HA 0.494 4.665 4.170 0.002 0.000 0.293 5 I C -0.836 175.176 176.117 -0.176 0.000 1.020 5 I CA -0.408 60.825 61.300 -0.112 0.000 1.088 5 I CB 1.855 39.822 38.000 -0.055 0.000 1.267 5 I HN 0.490 nan 8.210 nan 0.000 0.430 6 I N 5.100 125.612 120.570 -0.097 0.000 2.582 6 I HA 0.267 4.438 4.170 0.002 0.000 0.292 6 I C -0.520 175.597 176.117 0.000 0.000 1.066 6 I CA -0.670 60.584 61.300 -0.077 0.000 1.053 6 I CB 2.220 40.215 38.000 -0.009 0.000 1.241 6 I HN 0.541 nan 8.210 nan 0.000 0.421 7 N N 6.628 125.323 118.700 -0.009 0.000 2.462 7 N HA 0.198 4.940 4.740 0.002 0.000 0.242 7 N C 0.576 176.139 175.510 0.087 0.000 1.010 7 N CA -0.182 52.885 53.050 0.029 0.000 0.939 7 N CB 1.384 39.861 38.487 -0.017 0.000 1.127 7 N HN 0.742 nan 8.380 nan 0.000 0.509 8 M N 2.733 122.414 119.600 0.135 0.000 2.202 8 M HA -0.049 4.432 4.480 0.002 0.000 0.262 8 M C 1.258 177.618 176.300 0.099 0.000 1.063 8 M CA 1.908 57.296 55.300 0.146 0.000 1.097 8 M CB 0.135 32.868 32.600 0.222 0.000 1.382 8 M HN 0.591 nan 8.290 nan 0.000 0.413 9 G N -1.000 107.855 108.800 0.092 0.000 2.944 9 G HA2 0.174 4.135 3.960 0.002 0.000 0.220 9 G HA3 0.174 4.135 3.960 0.002 0.000 0.220 9 G C -0.411 174.520 174.900 0.051 0.000 1.100 9 G CA -0.364 44.776 45.100 0.067 0.000 0.780 9 G HN 0.416 nan 8.290 nan 0.000 0.539 10 N N -0.390 118.337 118.700 0.045 0.000 2.321 10 N HA 0.385 5.126 4.740 0.002 0.000 0.290 10 N C -1.262 174.255 175.510 0.011 0.000 1.212 10 N CA -0.803 52.262 53.050 0.025 0.000 0.767 10 N CB 1.375 39.871 38.487 0.015 0.000 1.494 10 N HN 0.061 nan 8.380 nan 0.000 0.479 11 N N -0.082 118.617 118.700 -0.001 0.000 2.529 11 N HA 0.389 5.130 4.740 0.002 0.000 0.278 11 N C -1.594 173.877 175.510 -0.066 0.000 1.146 11 N CA -0.311 52.727 53.050 -0.020 0.000 0.980 11 N CB 0.807 39.289 38.487 -0.008 0.000 1.124 11 N HN 0.204 nan 8.380 nan 0.000 0.458 12 V N 4.304 124.152 119.914 -0.109 0.000 2.444 12 V HA 0.401 4.522 4.120 0.002 0.000 0.294 12 V C 0.211 176.217 176.094 -0.145 0.000 1.022 12 V CA -0.471 61.732 62.300 -0.162 0.000 0.850 12 V CB 0.875 32.563 31.823 -0.225 0.000 0.992 12 V HN 0.772 nan 8.190 nan 0.000 0.426 13 I N 1.694 122.191 120.570 -0.121 0.000 5.119 13 I HA 0.304 4.475 4.170 0.002 0.000 0.327 13 I C 0.392 176.528 176.117 0.032 0.000 1.185 13 I CA 0.187 61.461 61.300 -0.043 0.000 1.452 13 I CB -0.098 37.886 38.000 -0.027 0.000 1.617 13 I HN 0.678 nan 8.210 nan 0.000 0.531 14 N N -0.465 118.196 118.700 -0.065 0.000 3.344 14 N HA 0.354 5.096 4.740 0.002 0.000 0.296 14 N C -0.854 174.507 175.510 -0.248 0.000 1.571 14 N CA -0.695 52.338 53.050 -0.029 0.000 0.844 14 N CB 0.962 39.519 38.487 0.116 0.000 1.718 14 N HN -0.129 nan 8.380 nan 0.000 0.589 15 F N 0.098 120.028 119.950 -0.033 0.000 2.732 15 F HA 0.338 4.866 4.527 0.002 0.000 0.303 15 F C 1.370 177.174 175.800 0.006 0.000 1.110 15 F CA -0.090 57.879 58.000 -0.052 0.000 1.355 15 F CB 0.098 39.073 39.000 -0.041 0.000 1.081 15 F HN 0.252 nan 8.300 nan 0.000 0.565 16 K N 0.445 120.925 120.400 0.134 0.000 2.589 16 K HA 0.152 4.474 4.320 0.002 0.000 0.204 16 K C -0.326 176.313 176.600 0.065 0.000 1.029 16 K CA 0.338 56.686 56.287 0.101 0.000 1.177 16 K CB -0.207 32.343 32.500 0.083 0.000 0.902 16 K HN 0.055 nan 8.250 nan 0.000 0.501 17 T N -1.004 113.580 114.554 0.050 0.000 3.193 17 T HA 0.063 4.414 4.350 0.002 0.000 0.332 17 T C 1.134 175.859 174.700 0.042 0.000 1.208 17 T CA -0.727 61.395 62.100 0.036 0.000 1.080 17 T CB 2.073 70.945 68.868 0.006 0.000 1.180 17 T HN -0.277 nan 8.240 nan 0.000 0.469 18 V N 3.675 123.629 119.914 0.067 0.000 2.231 18 V HA -0.115 4.006 4.120 0.002 0.000 0.248 18 V C -0.234 175.899 176.094 0.064 0.000 1.054 18 V CA 1.784 64.138 62.300 0.090 0.000 1.015 18 V CB -1.141 30.740 31.823 0.098 0.000 0.638 18 V HN 0.742 nan 8.190 nan 0.000 0.444 19 P HA -0.130 nan 4.420 nan 0.000 0.222 19 P C 1.894 179.169 177.300 -0.043 0.000 1.147 19 P CA 1.850 64.963 63.100 0.021 0.000 0.790 19 P CB 0.013 31.730 31.700 0.027 0.000 0.780 20 S N -0.580 115.068 115.700 -0.086 0.000 2.395 20 S HA -0.050 4.421 4.470 0.002 0.000 0.225 20 S C 2.086 176.477 174.600 -0.349 0.000 1.027 20 S CA 1.261 59.342 58.200 -0.198 0.000 0.965 20 S CB -0.700 62.386 63.200 -0.190 0.000 0.812 20 S HN 0.094 nan 8.310 nan 0.000 0.482 21 S N 1.718 117.248 115.700 -0.283 0.000 2.356 21 S HA -0.060 4.411 4.470 0.002 0.000 0.223 21 S C 1.846 176.321 174.600 -0.209 0.000 1.032 21 S CA 1.121 59.100 58.200 -0.368 0.000 1.005 21 S CB -0.452 62.812 63.200 0.107 0.000 0.867 21 S HN 0.539 nan 8.310 nan 0.000 0.449 22 E N 1.227 121.466 120.200 0.064 0.000 2.110 22 E HA -0.087 4.264 4.350 0.002 0.000 0.193 22 E C 2.233 178.817 176.600 -0.027 0.000 0.988 22 E CA 1.217 57.735 56.400 0.197 0.000 0.804 22 E CB -0.969 28.855 29.700 0.207 0.000 0.745 22 E HN 0.469 nan 8.360 nan 0.000 0.458 23 T N 1.797 116.276 114.554 -0.126 0.000 2.708 23 T HA -0.070 4.282 4.350 0.002 0.000 0.266 23 T C 2.137 176.703 174.700 -0.224 0.000 1.037 23 T CA 0.938 62.935 62.100 -0.172 0.000 1.146 23 T CB -0.211 68.545 68.868 -0.187 0.000 0.865 23 T HN 0.117 nan 8.240 nan 0.000 0.435 24 I N -0.218 120.107 120.570 -0.408 0.000 2.394 24 I HA -0.142 4.029 4.170 0.002 0.000 0.251 24 I C 2.035 178.028 176.117 -0.206 0.000 1.136 24 I CA 1.207 62.227 61.300 -0.467 0.000 1.425 24 I CB -0.348 36.993 38.000 -1.098 0.000 1.079 24 I HN 0.207 nan 8.210 nan 0.000 0.425 25 Y N 0.314 120.619 120.300 0.008 0.000 2.263 25 Y HA -0.120 4.432 4.550 0.002 0.000 0.292 25 Y C 2.353 178.224 175.900 -0.048 0.000 1.130 25 Y CA 0.855 59.015 58.100 0.101 0.000 1.179 25 Y CB -0.539 38.086 38.460 0.276 0.000 0.998 25 Y HN 0.067 nan 8.280 nan 0.000 0.532 26 L N -1.423 119.717 121.223 -0.139 0.000 1.994 26 L HA -0.257 4.085 4.340 0.002 0.000 0.208 26 L C 2.396 179.239 176.870 -0.045 0.000 1.071 26 L CA 1.532 56.205 54.840 -0.278 0.000 0.745 26 L CB -0.595 41.274 42.059 -0.318 0.000 0.892 26 L HN 0.235 nan 8.230 nan 0.000 0.431 27 F N 1.049 120.912 119.950 -0.145 0.000 2.120 27 F HA -0.326 4.202 4.527 0.002 0.000 0.300 27 F C 2.560 178.339 175.800 -0.034 0.000 1.095 27 F CA 2.142 60.085 58.000 -0.096 0.000 1.249 27 F CB -0.300 38.630 39.000 -0.116 0.000 0.995 27 F HN -0.060 nan 8.300 nan 0.000 0.480 28 K N 0.083 120.441 120.400 -0.069 0.000 2.026 28 K HA -0.136 4.185 4.320 0.002 0.000 0.208 28 K C 1.952 178.502 176.600 -0.083 0.000 1.048 28 K CA 1.951 58.165 56.287 -0.122 0.000 0.929 28 K CB -0.395 32.181 32.500 0.126 0.000 0.713 28 K HN 0.256 nan 8.250 nan 0.000 0.439 29 V N 1.520 121.445 119.914 0.018 0.000 2.427 29 V HA -0.225 3.896 4.120 0.002 0.000 0.248 29 V C 2.234 178.310 176.094 -0.030 0.000 1.051 29 V CA 1.560 63.893 62.300 0.055 0.000 1.048 29 V CB -0.335 31.598 31.823 0.184 0.000 0.666 29 V HN 0.323 nan 8.190 nan 0.000 0.456 30 I N -0.203 120.291 120.570 -0.127 0.000 2.286 30 I HA -0.171 4.001 4.170 0.002 0.000 0.245 30 I C 2.565 178.603 176.117 -0.130 0.000 1.104 30 I CA 1.281 62.478 61.300 -0.171 0.000 1.397 30 I CB -0.357 37.545 38.000 -0.163 0.000 1.072 30 I HN 0.233 nan 8.210 nan 0.000 0.417 31 S N 0.469 116.036 115.700 -0.221 0.000 2.356 31 S HA -0.206 4.265 4.470 0.002 0.000 0.223 31 S C 1.758 176.282 174.600 -0.128 0.000 1.032 31 S CA 1.327 59.386 58.200 -0.235 0.000 1.005 31 S CB -0.316 62.613 63.200 -0.452 0.000 0.867 31 S HN 0.458 nan 8.310 nan 0.000 0.449 32 E N 0.499 120.638 120.200 -0.102 0.000 2.463 32 E HA -0.000 4.351 4.350 0.002 0.000 0.201 32 E C 1.519 178.109 176.600 -0.018 0.000 1.045 32 E CA 0.477 56.852 56.400 -0.042 0.000 0.872 32 E CB -0.202 29.490 29.700 -0.012 0.000 0.797 32 E HN 0.499 nan 8.360 nan 0.000 0.538 33 M N -0.791 118.794 119.600 -0.025 0.000 2.619 33 M HA 0.038 4.519 4.480 0.002 0.000 0.251 33 M C 0.867 177.161 176.300 -0.011 0.000 1.106 33 M CA 0.628 55.923 55.300 -0.007 0.000 1.086 33 M CB 0.634 33.227 32.600 -0.012 0.000 1.465 33 M HN 0.235 nan 8.290 nan 0.000 0.506 34 G N 1.595 110.382 108.800 -0.021 0.000 2.207 34 G HA2 -0.182 3.779 3.960 0.002 0.000 0.216 34 G HA3 -0.182 3.779 3.960 0.002 0.000 0.216 34 G C -0.502 174.390 174.900 -0.014 0.000 1.053 34 G CA -0.500 44.590 45.100 -0.016 0.000 0.764 34 G HN 0.368 nan 8.290 nan 0.000 0.495 35 L N 0.060 121.271 121.223 -0.019 0.000 2.365 35 L HA 0.495 4.836 4.340 0.002 0.000 0.273 35 L C 0.208 177.081 176.870 0.004 0.000 1.000 35 L CA -1.290 53.548 54.840 -0.003 0.000 0.819 35 L CB 1.780 43.843 42.059 0.007 0.000 1.284 35 L HN 0.157 nan 8.230 nan 0.000 0.418 36 N N 2.804 121.522 118.700 0.031 0.000 2.399 36 N HA 0.250 4.991 4.740 0.002 0.000 0.259 36 N C -1.217 174.359 175.510 0.109 0.000 1.160 36 N CA 0.006 53.092 53.050 0.060 0.000 0.946 36 N CB 0.591 39.115 38.487 0.061 0.000 1.156 36 N HN 0.320 nan 8.380 nan 0.000 0.489 37 V N 2.286 122.278 119.914 0.129 0.000 2.823 37 V HA 0.539 4.660 4.120 0.002 0.000 0.312 37 V C -0.434 175.887 176.094 0.379 0.000 1.072 37 V CA -0.996 61.436 62.300 0.220 0.000 0.937 37 V CB 2.321 34.257 31.823 0.188 0.000 1.013 37 V HN 0.451 nan 8.190 nan 0.000 0.430 38 D N 1.427 122.001 120.400 0.290 0.000 2.547 38 D HA 0.656 5.297 4.640 0.002 0.000 0.231 38 D C -0.974 175.246 176.300 -0.134 0.000 1.099 38 D CA -0.288 53.796 54.000 0.141 0.000 0.901 38 D CB 2.772 43.632 40.800 0.100 0.000 1.478 38 D HN 0.397 nan 8.370 nan 0.000 0.471 39 I N 1.684 122.018 120.570 -0.394 0.000 2.378 39 I HA 0.306 4.477 4.170 0.002 0.000 0.291 39 I C -0.473 175.375 176.117 -0.447 0.000 0.992 39 I CA -0.805 60.208 61.300 -0.478 0.000 1.154 39 I CB 1.433 39.038 38.000 -0.659 0.000 1.315 39 I HN 0.068 nan 8.210 nan 0.000 0.448 40 I N 4.969 125.233 120.570 -0.510 0.000 2.354 40 I HA 0.488 4.659 4.170 0.002 0.000 0.292 40 I C 0.227 175.780 176.117 -0.939 0.000 0.989 40 I CA 0.060 60.928 61.300 -0.720 0.000 1.188 40 I CB 1.068 38.538 38.000 -0.884 0.000 1.342 40 I HN 0.542 nan 8.210 nan 0.000 0.457 41 S N 4.083 119.160 115.700 -1.037 0.000 2.973 41 S HA 0.596 5.067 4.470 0.002 0.000 0.317 41 S C 0.971 175.085 174.600 -0.810 0.000 1.196 41 S CA -0.555 57.109 58.200 -0.894 0.000 0.894 41 S CB 0.926 63.879 63.200 -0.411 0.000 1.292 41 S HN 0.530 nan 8.310 nan 0.000 0.614 42 L N 0.440 121.509 121.223 -0.256 0.000 2.093 42 L HA 0.142 4.484 4.340 0.002 0.000 0.208 42 L C 0.366 177.196 176.870 -0.067 0.000 1.085 42 L CA 1.234 56.060 54.840 -0.024 0.000 0.755 42 L CB -0.301 41.788 42.059 0.050 0.000 0.904 42 L HN 0.373 nan 8.230 nan 0.000 0.435 43 K N -0.865 119.467 120.400 -0.114 0.000 2.400 43 K HA 0.335 4.656 4.320 0.002 0.000 0.246 43 K C -0.883 175.649 176.600 -0.113 0.000 0.995 43 K CA -0.712 55.525 56.287 -0.083 0.000 0.840 43 K CB 1.396 33.865 32.500 -0.051 0.000 1.293 43 K HN -0.166 nan 8.250 nan 0.000 0.445 44 N N -0.486 118.166 118.700 -0.080 0.000 2.518 44 N HA 0.612 5.353 4.740 0.002 0.000 0.283 44 N C -0.470 174.994 175.510 -0.077 0.000 1.119 44 N CA -0.027 52.974 53.050 -0.081 0.000 0.983 44 N CB 1.576 40.032 38.487 -0.052 0.000 1.139 44 N HN 0.663 nan 8.380 nan 0.000 0.465 45 G N -1.024 107.721 108.800 -0.093 0.000 2.561 45 G HA2 0.129 4.090 3.960 0.002 0.000 0.310 45 G HA3 0.129 4.090 3.960 0.002 0.000 0.310 45 G C -0.066 174.744 174.900 -0.149 0.000 1.292 45 G CA -0.587 44.451 45.100 -0.104 0.000 0.811 45 G HN 0.430 nan 8.290 nan 0.000 0.482 46 V N -0.595 119.173 119.914 -0.243 0.000 2.913 46 V HA 0.062 4.183 4.120 0.002 0.000 0.260 46 V C 1.512 177.322 176.094 -0.474 0.000 1.098 46 V CA 1.824 63.897 62.300 -0.378 0.000 1.121 46 V CB -0.712 30.811 31.823 -0.499 0.000 0.714 46 V HN 0.593 nan 8.190 nan 0.000 0.487 47 Y N -0.064 120.187 120.300 -0.083 0.000 2.467 47 Y HA 0.330 4.882 4.550 0.003 0.000 0.259 47 Y C 1.237 176.937 175.900 -0.334 0.000 1.084 47 Y CA 0.212 58.207 58.100 -0.175 0.000 1.275 47 Y CB 0.001 38.319 38.460 -0.237 0.000 1.208 47 Y HN 0.361 nan 8.280 nan 0.000 0.511 48 T N -1.623 112.845 114.554 -0.143 0.000 2.926 48 T HA 0.676 5.027 4.350 0.002 0.000 0.289 48 T C -0.731 173.856 174.700 -0.188 0.000 1.054 48 T CA -1.000 60.962 62.100 -0.231 0.000 1.015 48 T CB 2.904 71.622 68.868 -0.250 0.000 1.167 48 T HN -0.110 nan 8.240 nan 0.000 0.526 49 K N 0.826 121.088 120.400 -0.231 0.000 2.328 49 K HA 0.622 4.943 4.320 0.002 0.000 0.246 49 K C -0.212 176.227 176.600 -0.268 0.000 0.955 49 K CA -0.886 55.297 56.287 -0.173 0.000 0.817 49 K CB 2.129 34.569 32.500 -0.101 0.000 1.208 49 K HN 0.874 nan 8.250 nan 0.000 0.432 50 S N 0.524 116.115 115.700 -0.182 0.000 2.610 50 S HA 0.220 4.691 4.470 0.002 0.000 0.273 50 S C 0.920 175.418 174.600 -0.170 0.000 1.274 50 S CA -0.528 57.547 58.200 -0.207 0.000 1.023 50 S CB 0.261 63.424 63.200 -0.061 0.000 0.962 50 S HN 0.476 nan 8.310 nan 0.000 0.523 51 F N 1.842 121.762 119.950 -0.050 0.000 2.126 51 F HA -0.115 4.413 4.527 0.002 0.000 0.299 51 F C 2.461 178.348 175.800 0.145 0.000 1.096 51 F CA 1.906 59.910 58.000 0.007 0.000 1.255 51 F CB -0.557 38.453 39.000 0.015 0.000 0.997 51 F HN 0.754 nan 8.300 nan 0.000 0.479 52 D N -0.563 119.998 120.400 0.268 0.000 2.371 52 D HA -0.125 4.516 4.640 0.002 0.000 0.221 52 D C 1.189 177.576 176.300 0.146 0.000 0.986 52 D CA 0.759 54.876 54.000 0.195 0.000 0.899 52 D CB -0.360 40.524 40.800 0.140 0.000 0.902 52 D HN 0.276 nan 8.370 nan 0.000 0.530 53 E N 0.385 120.660 120.200 0.124 0.000 2.481 53 E HA 0.114 4.465 4.350 0.002 0.000 0.198 53 E C 0.632 177.309 176.600 0.127 0.000 1.027 53 E CA -0.027 56.430 56.400 0.095 0.000 0.900 53 E CB 1.310 31.041 29.700 0.051 0.000 0.993 53 E HN 0.391 nan 8.360 nan 0.000 0.482 54 V N -1.503 118.532 119.914 0.203 0.000 3.001 54 V HA 0.549 4.670 4.120 0.002 0.000 0.314 54 V C -0.616 175.663 176.094 0.309 0.000 1.099 54 V CA -1.319 61.145 62.300 0.273 0.000 0.989 54 V CB 2.431 34.500 31.823 0.410 0.000 1.040 54 V HN -0.228 nan 8.190 nan 0.000 0.434 55 D N 1.701 122.249 120.400 0.248 0.000 2.329 55 D HA 0.347 4.988 4.640 0.002 0.000 0.232 55 D C 0.767 177.215 176.300 0.247 0.000 1.088 55 D CA 0.168 54.275 54.000 0.178 0.000 0.835 55 D CB 1.798 42.643 40.800 0.075 0.000 1.078 55 D HN 0.555 nan 8.370 nan 0.000 0.495 56 V N 4.779 124.764 119.914 0.119 0.000 2.313 56 V HA -0.246 3.876 4.120 0.002 0.000 0.253 56 V C 1.028 177.297 176.094 0.292 0.000 1.070 56 V CA 1.915 64.185 62.300 -0.050 0.000 1.057 56 V CB -0.369 31.098 31.823 -0.593 0.000 0.653 56 V HN 0.629 nan 8.190 nan 0.000 0.450 57 N N 0.035 118.829 118.700 0.156 0.000 2.362 57 N HA 0.010 4.751 4.740 0.002 0.000 0.211 57 N C 0.828 176.393 175.510 0.092 0.000 1.170 57 N CA 0.461 53.591 53.050 0.133 0.000 0.828 57 N CB 0.113 38.588 38.487 -0.020 0.000 1.034 57 N HN 0.609 nan 8.380 nan 0.000 0.475 58 D N -0.445 119.995 120.400 0.066 0.000 2.354 58 D HA -0.006 4.635 4.640 0.002 0.000 0.209 58 D C -0.375 175.725 176.300 -0.333 0.000 1.015 58 D CA 0.292 54.180 54.000 -0.185 0.000 0.867 58 D CB 0.477 41.066 40.800 -0.351 0.000 0.933 58 D HN 0.161 nan 8.370 nan 0.000 0.520 59 Y N 0.741 121.161 120.300 0.200 0.000 2.361 59 Y HA 0.194 4.745 4.550 0.002 0.000 0.332 59 Y C 1.349 177.398 175.900 0.248 0.000 1.101 59 Y CA -0.798 57.421 58.100 0.197 0.000 1.137 59 Y CB 1.321 39.895 38.460 0.190 0.000 1.207 59 Y HN -0.241 nan 8.280 nan 0.000 0.463 60 D N 1.158 121.743 120.400 0.307 0.000 2.240 60 D HA 0.018 4.660 4.640 0.002 0.000 0.206 60 D C 0.278 176.757 176.300 0.298 0.000 0.963 60 D CA 1.059 55.203 54.000 0.239 0.000 0.863 60 D CB 0.499 41.374 40.800 0.125 0.000 0.973 60 D HN 0.347 nan 8.370 nan 0.000 0.501 61 R N 0.516 121.177 120.500 0.269 0.000 2.628 61 R HA 0.472 4.813 4.340 0.002 0.000 0.288 61 R C -1.160 175.238 176.300 0.163 0.000 0.980 61 R CA -0.872 55.363 56.100 0.226 0.000 0.891 61 R CB 2.234 32.517 30.300 -0.028 0.000 1.188 61 R HN -0.022 nan 8.270 nan 0.000 0.450 62 L N 3.831 125.154 121.223 0.166 0.000 2.343 62 L HA 0.552 4.893 4.340 0.002 0.000 0.278 62 L C -0.917 176.024 176.870 0.118 0.000 0.996 62 L CA -0.315 54.498 54.840 -0.044 0.000 0.831 62 L CB 1.178 42.949 42.059 -0.480 0.000 1.232 62 L HN 0.562 nan 8.230 nan 0.000 0.413 63 I N 5.578 126.190 120.570 0.070 0.000 2.336 63 I HA 0.460 4.631 4.170 0.002 0.000 0.292 63 I C -0.646 175.526 176.117 0.092 0.000 0.991 63 I CA -0.740 60.629 61.300 0.114 0.000 1.227 63 I CB 1.698 39.754 38.000 0.093 0.000 1.366 63 I HN 0.250 nan 8.210 nan 0.000 0.466 64 V N 7.076 127.079 119.914 0.148 0.000 2.495 64 V HA 0.513 4.634 4.120 0.002 0.000 0.298 64 V C -0.078 176.078 176.094 0.103 0.000 1.031 64 V CA -0.657 61.757 62.300 0.191 0.000 0.871 64 V CB 2.030 34.075 31.823 0.370 0.000 0.988 64 V HN 0.547 nan 8.190 nan 0.000 0.432 65 V N 2.472 122.432 119.914 0.076 0.000 3.046 65 V HA 0.883 5.004 4.120 0.002 0.000 0.316 65 V C -0.924 175.232 176.094 0.103 0.000 1.104 65 V CA -0.545 61.754 62.300 -0.001 0.000 1.006 65 V CB 2.365 34.185 31.823 -0.004 0.000 1.058 65 V HN 0.864 nan 8.190 nan 0.000 0.440 66 N N 0.963 119.724 118.700 0.102 0.000 2.405 66 N HA 0.762 5.503 4.740 0.002 0.000 0.274 66 N C -1.196 174.400 175.510 0.143 0.000 1.170 66 N CA 0.284 53.441 53.050 0.178 0.000 0.848 66 N CB 2.433 41.123 38.487 0.338 0.000 1.629 66 N HN 1.181 nan 8.380 nan 0.000 0.481 76 P HA 0.057 nan 4.420 nan 0.000 0.267 76 P C -0.768 176.535 177.300 0.004 0.000 1.200 76 P CA -0.001 63.098 63.100 -0.001 0.000 0.772 76 P CB 0.459 32.156 31.700 -0.006 0.000 0.855 77 N N 0.109 118.812 118.700 0.005 0.000 3.418 77 N HA 0.211 4.952 4.740 0.002 0.000 0.316 77 N C 0.247 175.762 175.510 0.009 0.000 1.601 77 N CA -0.867 52.189 53.050 0.010 0.000 0.805 77 N CB 0.123 38.619 38.487 0.016 0.000 1.873 77 N HN 0.074 nan 8.380 nan 0.000 0.615 78 L N -0.689 120.545 121.223 0.017 0.000 1.994 78 L HA -0.072 4.270 4.340 0.002 0.000 0.208 78 L C 2.319 179.207 176.870 0.031 0.000 1.071 78 L CA 2.244 57.098 54.840 0.023 0.000 0.745 78 L CB -0.933 41.148 42.059 0.037 0.000 0.892 78 L HN 0.854 nan 8.230 nan 0.000 0.431 79 A N 0.169 123.021 122.820 0.053 0.000 1.908 79 A HA -0.236 4.085 4.320 0.002 0.000 0.218 79 A C 2.108 179.716 177.584 0.040 0.000 1.181 79 A CA 1.728 53.818 52.037 0.088 0.000 0.627 79 A CB -0.657 18.389 19.000 0.078 0.000 0.818 79 A HN 0.424 nan 8.150 nan 0.000 0.445 80 I N -0.855 119.726 120.570 0.018 0.000 2.113 80 I HA -0.223 3.948 4.170 0.002 0.000 0.238 80 I C 2.259 178.354 176.117 -0.036 0.000 1.070 80 I CA 0.914 62.214 61.300 -0.001 0.000 1.332 80 I CB -0.378 37.622 38.000 0.000 0.000 1.044 80 I HN 0.208 nan 8.210 nan 0.000 0.402 81 L N 0.383 121.582 121.223 -0.040 0.000 2.046 81 L HA -0.173 4.168 4.340 0.002 0.000 0.208 81 L C 2.706 179.509 176.870 -0.112 0.000 1.077 81 L CA 1.714 56.521 54.840 -0.055 0.000 0.747 81 L CB -1.349 40.688 42.059 -0.036 0.000 0.896 81 L HN 0.161 nan 8.230 nan 0.000 0.432 82 S N -0.322 115.272 115.700 -0.176 0.000 2.356 82 S HA -0.152 4.319 4.470 0.002 0.000 0.223 82 S C 2.169 176.379 174.600 -0.650 0.000 1.032 82 S CA 1.080 59.032 58.200 -0.412 0.000 1.005 82 S CB -0.412 62.517 63.200 -0.451 0.000 0.867 82 S HN 0.503 nan 8.310 nan 0.000 0.449 83 A N 1.806 124.344 122.820 -0.471 0.000 1.883 83 A HA -0.187 4.134 4.320 0.002 0.000 0.217 83 A C 2.198 179.748 177.584 -0.056 0.000 1.186 83 A CA 1.389 53.268 52.037 -0.263 0.000 0.624 83 A CB -0.645 18.355 19.000 -0.000 0.000 0.822 83 A HN 0.440 nan 8.150 nan 0.000 0.444 84 Q N -0.491 119.285 119.800 -0.040 0.000 2.050 84 Q HA -0.224 4.117 4.340 0.002 0.000 0.202 84 Q C 2.188 178.203 176.000 0.025 0.000 0.980 84 Q CA 1.853 57.668 55.803 0.021 0.000 0.840 84 Q CB -0.373 28.362 28.738 -0.005 0.000 0.898 84 Q HN 0.790 nan 8.270 nan 0.000 0.424 85 K N 0.193 120.577 120.400 -0.027 0.000 2.044 85 K HA -0.194 4.127 4.320 0.002 0.000 0.210 85 K C 2.005 178.621 176.600 0.026 0.000 1.049 85 K CA 1.326 57.604 56.287 -0.015 0.000 0.927 85 K CB -0.305 32.166 32.500 -0.049 0.000 0.713 85 K HN 0.058 nan 8.250 nan 0.000 0.443 86 F N 1.185 121.047 119.950 -0.146 0.000 2.095 86 F HA -0.195 4.333 4.527 0.002 0.000 0.298 86 F C 2.103 177.932 175.800 0.047 0.000 1.104 86 F CA 1.787 59.753 58.000 -0.058 0.000 1.232 86 F CB -0.078 38.840 39.000 -0.135 0.000 0.987 86 F HN 0.025 nan 8.300 nan 0.000 0.475 87 M N -0.435 119.311 119.600 0.243 0.000 2.229 87 M HA -0.122 4.359 4.480 0.002 0.000 0.264 87 M C 2.321 178.694 176.300 0.122 0.000 1.063 87 M CA 1.317 56.736 55.300 0.197 0.000 1.114 87 M CB -0.570 32.163 32.600 0.221 0.000 1.387 87 M HN 0.289 nan 8.290 nan 0.000 0.420 88 A N 0.441 123.306 122.820 0.075 0.000 2.067 88 A HA -0.126 4.196 4.320 0.002 0.000 0.219 88 A C 2.015 179.605 177.584 0.009 0.000 1.158 88 A CA 1.379 53.441 52.037 0.042 0.000 0.661 88 A CB -0.360 18.657 19.000 0.028 0.000 0.801 88 A HN 0.437 nan 8.150 nan 0.000 0.452 89 K N -2.036 118.349 120.400 -0.025 0.000 2.379 89 K HA 0.078 4.399 4.320 0.002 0.000 0.194 89 K C -0.217 176.354 176.600 -0.048 0.000 1.031 89 K CA -0.281 55.971 56.287 -0.058 0.000 1.037 89 K CB 0.088 32.527 32.500 -0.101 0.000 0.824 89 K HN 0.489 nan 8.250 nan 0.000 0.516 90 Y N 2.508 122.717 120.300 -0.153 0.000 2.526 90 Y HA -0.063 4.488 4.550 0.002 0.000 0.330 90 Y C 0.685 176.546 175.900 -0.065 0.000 1.156 90 Y CA 0.353 58.384 58.100 -0.114 0.000 1.419 90 Y CB 0.647 39.068 38.460 -0.066 0.000 1.250 90 Y HN -0.170 nan 8.280 nan 0.000 0.540 91 K N 2.586 122.616 120.400 -0.616 0.000 2.374 91 K HA 0.191 4.513 4.320 0.002 0.000 0.196 91 K C 0.026 176.345 176.600 -0.469 0.000 1.023 91 K CA 0.132 56.161 56.287 -0.431 0.000 1.103 91 K CB 0.381 32.705 32.500 -0.294 0.000 0.848 91 K HN 0.466 nan 8.250 nan 0.000 0.528 92 S N 0.417 115.650 115.700 -0.779 0.000 2.837 92 S HA 0.268 4.739 4.470 0.002 0.000 0.314 92 S C -0.503 174.074 174.600 -0.038 0.000 1.098 92 S CA -0.941 57.058 58.200 -0.336 0.000 0.903 92 S CB 1.228 64.281 63.200 -0.245 0.000 1.310 92 S HN 0.021 nan 8.310 nan 0.000 0.581 93 K N 0.827 121.227 120.400 0.000 0.000 2.326 93 K HA 0.335 4.656 4.320 0.002 0.000 0.275 93 K C -1.152 175.372 176.600 -0.128 0.000 1.018 93 K CA 0.011 56.213 56.287 -0.143 0.000 0.962 93 K CB 0.078 32.396 32.500 -0.302 0.000 0.953 93 K HN 0.411 nan 8.250 nan 0.000 0.475 94 I N 4.592 124.997 120.570 -0.275 0.000 2.359 94 I HA 0.160 4.332 4.170 0.002 0.000 0.294 94 I C -0.917 174.935 176.117 -0.441 0.000 0.987 94 I CA -0.890 60.281 61.300 -0.215 0.000 1.225 94 I CB 0.961 38.859 38.000 -0.170 0.000 1.366 94 I HN 0.540 nan 8.210 nan 0.000 0.466 95 Y N 5.877 126.155 120.300 -0.036 0.000 2.434 95 Y HA 0.274 4.825 4.550 0.002 0.000 0.341 95 Y C -0.429 175.500 175.900 0.049 0.000 0.965 95 Y CA -0.533 57.543 58.100 -0.041 0.000 1.205 95 Y CB 0.562 38.970 38.460 -0.086 0.000 1.121 95 Y HN 0.378 nan 8.280 nan 0.000 0.507 96 Y N 4.171 124.469 120.300 -0.004 0.000 2.341 96 Y HA 0.431 4.982 4.550 0.002 0.000 0.340 96 Y C -1.066 174.940 175.900 0.177 0.000 0.997 96 Y CA -1.288 56.861 58.100 0.082 0.000 1.149 96 Y CB 0.594 39.072 38.460 0.029 0.000 1.171 96 Y HN 0.465 nan 8.280 nan 0.000 0.494 97 L N 7.989 129.049 121.223 -0.271 0.000 2.342 97 L HA 0.142 4.483 4.340 0.002 0.000 0.285 97 L C -0.759 176.005 176.870 -0.176 0.000 1.095 97 L CA -0.152 54.628 54.840 -0.100 0.000 0.843 97 L CB -0.506 41.546 42.059 -0.011 0.000 1.201 97 L HN 0.545 nan 8.230 nan 0.000 0.445 98 F N 3.162 123.102 119.950 -0.016 0.000 2.406 98 F HA 0.260 4.788 4.527 0.002 0.000 0.358 98 F C 1.252 177.229 175.800 0.296 0.000 1.161 98 F CA -0.485 57.640 58.000 0.209 0.000 1.185 98 F CB 0.350 39.616 39.000 0.443 0.000 1.421 98 F HN 0.621 nan 8.300 nan 0.000 0.576 99 T N -0.471 114.153 114.554 0.117 0.000 3.023 99 T HA 0.168 4.520 4.350 0.002 0.000 0.253 99 T C 0.024 174.864 174.700 0.232 0.000 1.038 99 T CA -0.097 62.138 62.100 0.225 0.000 0.962 99 T CB 0.081 69.081 68.868 0.219 0.000 1.018 99 T HN 0.397 nan 8.240 nan 0.000 0.521 100 D N 0.389 120.749 120.400 -0.067 0.000 2.863 100 D HA 0.300 4.941 4.640 0.002 0.000 0.245 100 D C 0.833 176.920 176.300 -0.355 0.000 1.211 100 D CA -0.677 53.256 54.000 -0.112 0.000 0.888 100 D CB 1.705 42.554 40.800 0.081 0.000 1.483 100 D HN -0.150 nan 8.370 nan 0.000 0.533 101 I N 3.078 123.354 120.570 -0.491 0.000 2.335 101 I HA -0.198 3.973 4.170 0.002 0.000 0.251 101 I C 1.886 178.063 176.117 0.100 0.000 1.129 101 I CA 1.076 62.218 61.300 -0.263 0.000 1.402 101 I CB -0.295 37.500 38.000 -0.342 0.000 1.069 101 I HN 0.332 nan 8.210 nan 0.000 0.424 102 R N 0.103 120.660 120.500 0.096 0.000 2.299 102 R HA 0.120 4.461 4.340 0.002 0.000 0.197 102 R C 0.505 176.906 176.300 0.167 0.000 0.971 102 R CA 0.390 56.566 56.100 0.127 0.000 1.030 102 R CB -0.032 30.326 30.300 0.096 0.000 0.932 102 R HN 0.260 nan 8.270 nan 0.000 0.477 103 L N 2.102 123.475 121.223 0.249 0.000 2.784 103 L HA 0.395 4.737 4.340 0.002 0.000 0.241 103 L C -2.272 174.941 176.870 0.572 0.000 1.352 103 L CA -1.872 53.161 54.840 0.321 0.000 0.911 103 L CB 0.647 42.877 42.059 0.284 0.000 1.227 103 L HN -0.115 nan 8.230 nan 0.000 0.501 104 P HA 0.061 nan 4.420 nan 0.000 0.276 104 P C -0.364 177.003 177.300 0.112 0.000 1.261 104 P CA -0.470 62.740 63.100 0.182 0.000 0.800 104 P CB 1.034 32.376 31.700 -0.597 0.000 1.066 105 F N 1.351 121.234 119.950 -0.112 0.000 2.506 105 F HA 0.296 4.824 4.527 0.002 0.000 0.351 105 F C 0.100 175.809 175.800 -0.152 0.000 1.136 105 F CA 1.190 58.889 58.000 -0.500 0.000 1.298 105 F CB 0.391 38.915 39.000 -0.793 0.000 1.145 105 F HN 0.462 nan 8.300 nan 0.000 0.593 106 S N 4.362 119.335 115.700 -1.212 0.000 2.552 106 S HA 0.382 4.853 4.470 0.002 0.000 0.272 106 S C -1.280 172.823 174.600 -0.827 0.000 1.150 106 S CA -1.303 56.489 58.200 -0.681 0.000 0.849 106 S CB 1.637 64.651 63.200 -0.311 0.000 1.113 106 S HN 0.665 nan 8.310 nan 0.000 0.458 124 E N 1.538 121.738 120.200 -0.000 0.000 2.158 124 E HA -0.126 4.225 4.350 0.002 0.000 0.191 124 E C 1.387 177.988 176.600 0.000 0.000 0.982 124 E CA 1.224 57.624 56.400 -0.000 0.000 0.823 124 E CB -0.252 29.446 29.700 -0.002 0.000 0.766 124 E HN 0.473 nan 8.360 nan 0.000 0.468 125 E N 1.277 121.476 120.200 -0.001 0.000 2.478 125 E HA -0.061 4.290 4.350 0.002 0.000 0.198 125 E C 1.705 178.305 176.600 0.001 0.000 1.046 125 E CA 0.478 56.877 56.400 -0.002 0.000 0.870 125 E CB -0.059 29.639 29.700 -0.003 0.000 0.818 125 E HN 0.372 nan 8.360 nan 0.000 0.527 126 L N 0.120 121.345 121.223 0.004 0.000 2.781 126 L HA 0.263 4.604 4.340 0.002 0.000 0.245 126 L C 0.363 177.246 176.870 0.021 0.000 1.118 126 L CA -0.586 54.258 54.840 0.007 0.000 0.918 126 L CB 0.524 42.581 42.059 -0.003 0.000 1.246 126 L HN 0.127 nan 8.230 nan 0.000 0.526 127 L N 1.969 123.204 121.223 0.020 0.000 2.361 127 L HA 0.275 4.616 4.340 0.002 0.000 0.278 127 L C -0.113 176.785 176.870 0.045 0.000 1.113 127 L CA 0.308 55.166 54.840 0.030 0.000 0.849 127 L CB 0.365 42.435 42.059 0.018 0.000 1.155 127 L HN -0.044 nan 8.230 nan 0.000 0.452 128 I N 6.250 126.868 120.570 0.080 0.000 2.325 128 I HA 0.185 4.357 4.170 0.002 0.000 0.291 128 I C 0.876 177.024 176.117 0.051 0.000 1.019 128 I CA -0.020 61.336 61.300 0.092 0.000 1.302 128 I CB 0.705 38.821 38.000 0.193 0.000 1.401 128 I HN 0.678 nan 8.210 nan 0.000 0.485 129 K N 2.759 123.168 120.400 0.015 0.000 2.380 129 K HA 0.195 4.516 4.320 0.002 0.000 0.198 129 K C 0.555 177.129 176.600 -0.044 0.000 1.070 129 K CA -0.049 56.230 56.287 -0.013 0.000 1.040 129 K CB 0.556 33.047 32.500 -0.016 0.000 0.903 129 K HN 0.511 nan 8.250 nan 0.000 0.549 130 S N 3.233 118.904 115.700 -0.048 0.000 2.573 130 S HA 0.072 4.543 4.470 0.002 0.000 0.277 130 S C -2.215 172.303 174.600 -0.135 0.000 1.346 130 S CA -0.808 57.345 58.200 -0.078 0.000 1.034 130 S CB 0.345 63.525 63.200 -0.033 0.000 0.879 130 S HN 0.108 nan 8.310 nan 0.000 0.528 131 P HA 0.347 nan 4.420 nan 0.000 0.274 131 P C -0.941 176.186 177.300 -0.288 0.000 1.231 131 P CA -0.178 62.806 63.100 -0.194 0.000 0.790 131 P CB 0.485 32.085 31.700 -0.166 0.000 0.951 132 I N 1.313 121.669 120.570 -0.357 0.000 2.466 132 I HA 0.335 4.507 4.170 0.002 0.000 0.289 132 I C 0.405 176.231 176.117 -0.486 0.000 1.026 132 I CA -0.786 60.228 61.300 -0.476 0.000 1.078 132 I CB 2.367 39.980 38.000 -0.646 0.000 1.249 132 I HN 0.200 nan 8.210 nan 0.000 0.429 133 K N 6.173 126.282 120.400 -0.485 0.000 2.240 133 K HA 0.558 4.879 4.320 0.002 0.000 0.271 133 K C -1.356 175.055 176.600 -0.316 0.000 1.018 133 K CA -0.490 55.551 56.287 -0.411 0.000 0.874 133 K CB 1.451 33.744 32.500 -0.345 0.000 1.098 133 K HN 0.391 nan 8.250 nan 0.000 0.458 134 V N 6.931 126.588 119.914 -0.429 0.000 2.348 134 V HA 0.251 4.373 4.120 0.002 0.000 0.270 134 V C 0.139 176.240 176.094 0.011 0.000 1.037 134 V CA -0.578 61.589 62.300 -0.222 0.000 0.872 134 V CB 0.867 32.376 31.823 -0.524 0.000 1.002 134 V HN 0.718 nan 8.190 nan 0.000 0.464 135 I N 4.508 125.155 120.570 0.130 0.000 2.281 135 I HA 0.184 4.355 4.170 0.002 0.000 0.293 135 I C 0.737 177.025 176.117 0.285 0.000 1.085 135 I CA 0.404 61.807 61.300 0.172 0.000 1.257 135 I CB 1.058 39.125 38.000 0.112 0.000 1.430 135 I HN 0.579 nan 8.210 nan 0.000 0.489 136 S N 4.777 120.681 115.700 0.340 0.000 2.499 136 S HA 0.078 4.549 4.470 0.002 0.000 0.275 136 S C 0.951 175.666 174.600 0.192 0.000 1.257 136 S CA -0.365 58.079 58.200 0.407 0.000 1.050 136 S CB 1.114 64.608 63.200 0.490 0.000 0.937 136 S HN 0.728 nan 8.310 nan 0.000 0.490 137 Q N 3.946 123.699 119.800 -0.079 0.000 2.230 137 Q HA 0.072 4.413 4.340 0.002 0.000 0.202 137 Q C 0.890 176.528 176.000 -0.603 0.000 0.963 137 Q CA 0.886 56.496 55.803 -0.321 0.000 0.866 137 Q CB -0.302 28.202 28.738 -0.389 0.000 0.931 137 Q HN 0.818 nan 8.270 nan 0.000 0.452 138 G N 0.353 108.526 108.800 -1.046 0.000 2.395 138 G HA2 0.232 4.193 3.960 0.002 0.000 0.283 138 G HA3 0.232 4.193 3.960 0.002 0.000 0.283 138 G C 0.097 174.925 174.900 -0.120 0.000 1.178 138 G CA -0.604 44.122 45.100 -0.623 0.000 0.837 138 G HN 0.387 nan 8.290 nan 0.000 0.518 139 I N 0.919 121.306 120.570 -0.305 0.000 2.830 139 I HA -0.020 4.151 4.170 0.002 0.000 0.263 139 I C 0.816 176.791 176.117 -0.236 0.000 1.230 139 I CA 0.142 61.074 61.300 -0.613 0.000 1.480 139 I CB 0.170 37.736 38.000 -0.724 0.000 1.095 139 I HN 0.340 nan 8.210 nan 0.000 0.455 140 N N 1.300 119.954 118.700 -0.077 0.000 2.469 140 N HA 0.117 4.858 4.740 0.002 0.000 0.239 140 N C 0.612 176.154 175.510 0.053 0.000 1.053 140 N CA 0.065 53.108 53.050 -0.012 0.000 0.937 140 N CB 0.816 39.309 38.487 0.010 0.000 1.163 140 N HN 0.247 nan 8.380 nan 0.000 0.509 141 L N 1.536 122.778 121.223 0.031 0.000 2.465 141 L HA -0.025 4.316 4.340 0.002 0.000 0.224 141 L C 1.031 177.843 176.870 -0.098 0.000 1.145 141 L CA 0.483 55.336 54.840 0.021 0.000 0.834 141 L CB -0.022 42.052 42.059 0.025 0.000 0.944 141 L HN 0.404 nan 8.230 nan 0.000 0.451 142 D N 0.606 120.969 120.400 -0.062 0.000 2.149 142 D HA -0.102 4.539 4.640 0.002 0.000 0.201 142 D C 2.291 178.570 176.300 -0.034 0.000 0.972 142 D CA 1.160 55.110 54.000 -0.084 0.000 0.835 142 D CB 0.159 40.931 40.800 -0.046 0.000 0.966 142 D HN 0.353 nan 8.370 nan 0.000 0.476 143 I N 1.321 121.919 120.570 0.046 0.000 2.315 143 I HA -0.209 3.963 4.170 0.002 0.000 0.248 143 I C 2.506 178.741 176.117 0.198 0.000 1.117 143 I CA 0.767 62.140 61.300 0.121 0.000 1.404 143 I CB -0.147 37.953 38.000 0.167 0.000 1.071 143 I HN -0.091 nan 8.210 nan 0.000 0.419 144 A N 0.924 123.881 122.820 0.229 0.000 1.930 144 A HA -0.193 4.128 4.320 0.002 0.000 0.217 144 A C 2.303 179.965 177.584 0.129 0.000 1.175 144 A CA 1.485 53.711 52.037 0.314 0.000 0.627 144 A CB -0.343 18.907 19.000 0.416 0.000 0.815 144 A HN 0.313 nan 8.150 nan 0.000 0.443 145 K N -0.295 119.913 120.400 -0.319 0.000 2.062 145 K HA 0.041 4.362 4.320 0.002 0.000 0.205 145 K C 2.289 178.853 176.600 -0.061 0.000 1.051 145 K CA 1.002 56.988 56.287 -0.500 0.000 0.941 145 K CB -0.281 31.828 32.500 -0.653 0.000 0.719 145 K HN 0.409 nan 8.250 nan 0.000 0.440 146 A N 1.551 124.357 122.820 -0.022 0.000 1.930 146 A HA -0.070 4.251 4.320 0.002 0.000 0.217 146 A C 2.330 179.945 177.584 0.051 0.000 1.175 146 A CA 1.691 53.742 52.037 0.023 0.000 0.627 146 A CB -0.598 18.417 19.000 0.024 0.000 0.815 146 A HN 0.316 nan 8.150 nan 0.000 0.443 147 A N -1.375 121.483 122.820 0.064 0.000 2.121 147 A HA -0.066 4.255 4.320 0.002 0.000 0.218 147 A C 1.497 178.984 177.584 -0.162 0.000 1.154 147 A CA 1.555 53.580 52.037 -0.020 0.000 0.679 147 A CB -0.611 18.401 19.000 0.021 0.000 0.795 147 A HN 0.683 nan 8.150 nan 0.000 0.458 148 H N -0.995 118.109 119.070 0.057 0.000 2.528 148 H HA 0.130 4.687 4.556 0.002 0.000 0.282 148 H C 1.565 176.948 175.328 0.091 0.000 1.097 148 H CA 0.423 56.517 56.048 0.078 0.000 1.121 148 H CB 0.343 30.186 29.762 0.135 0.000 1.590 148 H HN 0.677 nan 8.280 nan 0.000 0.553 149 K N 1.116 121.604 120.400 0.147 0.000 2.442 149 K HA -0.142 4.179 4.320 0.002 0.000 0.198 149 K C 0.729 177.378 176.600 0.082 0.000 1.044 149 K CA 1.239 57.587 56.287 0.102 0.000 0.948 149 K CB 0.069 32.604 32.500 0.058 0.000 0.762 149 K HN 0.128 nan 8.250 nan 0.000 0.472 150 K N 0.578 121.024 120.400 0.078 0.000 2.379 150 K HA 0.145 4.466 4.320 0.002 0.000 0.194 150 K C 0.247 176.890 176.600 0.070 0.000 1.031 150 K CA 0.008 56.329 56.287 0.056 0.000 1.037 150 K CB 0.213 32.732 32.500 0.032 0.000 0.824 150 K HN -0.083 nan 8.250 nan 0.000 0.516 151 V N 3.345 123.326 119.914 0.111 0.000 2.455 151 V HA 0.010 4.131 4.120 0.002 0.000 0.273 151 V C 0.379 176.522 176.094 0.082 0.000 1.045 151 V CA -0.168 62.205 62.300 0.122 0.000 0.976 151 V CB 1.145 33.082 31.823 0.190 0.000 0.993 151 V HN 0.252 nan 8.190 nan 0.000 0.475 152 D N 2.875 123.311 120.400 0.060 0.000 2.289 152 D HA -0.014 4.628 4.640 0.002 0.000 0.207 152 D C 0.683 176.993 176.300 0.016 0.000 0.966 152 D CA 0.408 54.430 54.000 0.036 0.000 0.868 152 D CB 0.134 40.951 40.800 0.028 0.000 0.943 152 D HN 0.552 nan 8.370 nan 0.000 0.514 153 N N 0.486 119.191 118.700 0.009 0.000 2.305 153 N HA -0.025 4.717 4.740 0.002 0.000 0.232 153 N C -0.201 175.273 175.510 -0.061 0.000 1.274 153 N CA 0.025 53.052 53.050 -0.039 0.000 0.870 153 N CB 0.848 39.284 38.487 -0.085 0.000 1.105 153 N HN -0.201 nan 8.380 nan 0.000 0.436 154 V N 2.095 121.961 119.914 -0.080 0.000 2.655 154 V HA 0.160 4.281 4.120 0.002 0.000 0.300 154 V C 0.468 176.475 176.094 -0.145 0.000 1.044 154 V CA 0.281 62.532 62.300 -0.082 0.000 1.095 154 V CB -0.140 31.634 31.823 -0.081 0.000 0.952 154 V HN 0.487 nan 8.190 nan 0.000 0.485 155 I N 4.402 124.889 120.570 -0.139 0.000 2.692 155 I HA 0.550 4.721 4.170 0.002 0.000 0.293 155 I C -0.719 175.247 176.117 -0.251 0.000 1.200 155 I CA -0.388 60.748 61.300 -0.275 0.000 1.036 155 I CB 2.068 39.890 38.000 -0.297 0.000 1.258 155 I HN 0.874 nan 8.210 nan 0.000 0.421 156 E N 5.580 125.533 120.200 -0.410 0.000 2.312 156 E HA 0.595 4.947 4.350 0.002 0.000 0.267 156 E C -1.884 174.433 176.600 -0.472 0.000 0.894 156 E CA -0.717 55.546 56.400 -0.229 0.000 0.773 156 E CB 2.349 31.985 29.700 -0.107 0.000 1.241 156 E HN 0.306 nan 8.360 nan 0.000 0.432 157 F N 0.219 120.148 119.950 -0.036 0.000 2.532 157 F HA 0.541 5.069 4.527 0.002 0.000 0.321 157 F C -0.102 175.724 175.800 0.043 0.000 1.089 157 F CA -0.812 57.188 58.000 0.000 0.000 0.926 157 F CB 2.369 41.378 39.000 0.015 0.000 1.168 157 F HN 0.606 nan 8.300 nan 0.000 0.459 158 E N 1.333 121.675 120.200 0.237 0.000 2.352 158 E HA 0.281 4.632 4.350 0.002 0.000 0.280 158 E C -2.085 174.668 176.600 0.254 0.000 0.930 158 E CA -0.859 55.661 56.400 0.201 0.000 0.765 158 E CB 2.104 31.866 29.700 0.104 0.000 1.219 158 E HN 0.582 nan 8.360 nan 0.000 0.434 159 Y N 4.756 125.149 120.300 0.155 0.000 2.308 159 Y HA 0.611 5.162 4.550 0.002 0.000 0.329 159 Y C -1.825 174.207 175.900 0.220 0.000 1.111 159 Y CA -0.680 57.512 58.100 0.153 0.000 1.179 159 Y CB 0.796 39.312 38.460 0.093 0.000 1.201 159 Y HN 0.479 nan 8.280 nan 0.000 0.483 160 F N 8.564 128.043 119.950 -0.785 0.000 2.604 160 F HA 0.481 5.010 4.527 0.002 0.000 0.316 160 F C -2.831 172.668 175.800 -0.501 0.000 1.136 160 F CA -2.633 54.943 58.000 -0.707 0.000 0.989 160 F CB 2.221 41.059 39.000 -0.270 0.000 1.258 160 F HN 0.402 nan 8.300 nan 0.000 0.451 161 P HA 0.222 nan 4.420 nan 0.000 0.252 161 P C 0.956 178.172 177.300 -0.139 0.000 1.727 161 P CA 0.258 63.137 63.100 -0.368 0.000 1.134 161 P CB 0.038 31.659 31.700 -0.132 0.000 1.876 162 I N 2.173 122.834 120.570 0.152 0.000 2.286 162 I HA -0.225 3.946 4.170 0.002 0.000 0.248 162 I C 2.414 178.847 176.117 0.526 0.000 1.115 162 I CA 1.293 62.889 61.300 0.494 0.000 1.392 162 I CB -0.633 37.629 38.000 0.437 0.000 1.065 162 I HN 0.250 nan 8.210 nan 0.000 0.418 163 E N 2.011 122.419 120.200 0.346 0.000 2.401 163 E HA -0.270 4.081 4.350 0.002 0.000 0.199 163 E C 1.553 178.091 176.600 -0.103 0.000 1.023 163 E CA 1.244 57.786 56.400 0.237 0.000 0.859 163 E CB -0.528 29.350 29.700 0.297 0.000 0.780 163 E HN 0.622 nan 8.360 nan 0.000 0.523 164 Q N 0.079 119.758 119.800 -0.202 0.000 2.515 164 Q HA -0.097 4.244 4.340 0.002 0.000 0.212 164 Q C 1.541 177.020 176.000 -0.868 0.000 0.970 164 Q CA 0.889 56.174 55.803 -0.864 0.000 0.941 164 Q CB -0.546 27.548 28.738 -1.073 0.000 0.998 164 Q HN 0.611 nan 8.270 nan 0.000 0.518 165 Y N -0.257 119.855 120.300 -0.313 0.000 2.315 165 Y HA -0.147 4.405 4.550 0.002 0.000 0.288 165 Y C 1.610 177.337 175.900 -0.289 0.000 1.154 165 Y CA 0.893 58.869 58.100 -0.205 0.000 1.229 165 Y CB -0.229 38.310 38.460 0.131 0.000 0.980 165 Y HN -0.149 nan 8.280 nan 0.000 0.540 166 K N 1.085 120.942 120.400 -0.906 0.000 2.103 166 K HA -0.032 4.289 4.320 0.002 0.000 0.204 166 K C 2.077 178.264 176.600 -0.689 0.000 1.052 166 K CA 1.697 57.594 56.287 -0.651 0.000 0.945 166 K CB -0.286 31.857 32.500 -0.596 0.000 0.722 166 K HN 0.677 nan 8.250 nan 0.000 0.443 167 I N -1.865 118.032 120.570 -1.121 0.000 2.928 167 I HA -0.091 4.080 4.170 0.002 0.000 0.266 167 I C 1.153 176.608 176.117 -1.103 0.000 1.234 167 I CA 1.154 61.484 61.300 -1.616 0.000 1.483 167 I CB -0.184 36.764 38.000 -1.753 0.000 1.097 167 I HN 0.068 nan 8.210 nan 0.000 0.455 168 H N 0.709 119.371 119.070 -0.680 0.000 2.526 168 H HA 0.328 4.885 4.556 0.002 0.000 0.274 168 H C 0.382 175.575 175.328 -0.224 0.000 0.999 168 H CA -0.254 55.516 56.048 -0.463 0.000 1.157 168 H CB -0.036 29.363 29.762 -0.605 0.000 1.407 168 H HN 0.339 nan 8.280 nan 0.000 0.568 169 M N 1.036 120.573 119.600 -0.105 0.000 2.239 169 M HA -0.027 4.454 4.480 0.002 0.000 0.348 169 M C 1.303 177.626 176.300 0.038 0.000 1.239 169 M CA 0.333 55.639 55.300 0.010 0.000 1.114 169 M CB 0.322 32.929 32.600 0.011 0.000 1.641 169 M HN -0.001 nan 8.290 nan 0.000 0.453 170 N N 0.868 119.596 118.700 0.047 0.000 2.443 170 N HA -0.145 4.596 4.740 0.002 0.000 0.184 170 N C -0.148 175.387 175.510 0.042 0.000 1.037 170 N CA 1.177 54.252 53.050 0.041 0.000 0.896 170 N CB 0.101 38.608 38.487 0.034 0.000 0.959 170 N HN 0.711 nan 8.380 nan 0.000 0.442 171 D N -1.069 119.359 120.400 0.046 0.000 2.501 171 D HA -0.038 4.603 4.640 0.002 0.000 0.226 171 D C -0.247 176.061 176.300 0.012 0.000 1.198 171 D CA -0.584 53.427 54.000 0.018 0.000 0.830 171 D CB -0.900 39.901 40.800 -0.000 0.000 1.014 171 D HN 0.099 nan 8.370 nan 0.000 0.496 172 F N 1.913 121.802 119.950 -0.100 0.000 2.529 172 F HA 0.314 4.842 4.527 0.002 0.000 0.365 172 F C 0.010 175.741 175.800 -0.115 0.000 1.102 172 F CA 0.381 58.304 58.000 -0.129 0.000 1.271 172 F CB 0.573 39.468 39.000 -0.175 0.000 1.120 172 F HN -0.132 nan 8.300 nan 0.000 0.579 173 Q N 4.601 123.861 119.800 -0.900 0.000 2.416 173 Q HA 0.411 4.752 4.340 0.002 0.000 0.281 173 Q C -1.588 173.938 176.000 -0.791 0.000 1.067 173 Q CA -1.274 54.156 55.803 -0.623 0.000 0.809 173 Q CB 2.567 31.109 28.738 -0.326 0.000 1.418 173 Q HN 0.499 nan 8.270 nan 0.000 0.411 174 L N 0.897 121.838 121.223 -0.470 0.000 2.395 174 L HA 0.280 4.622 4.340 0.002 0.000 0.269 174 L C 0.234 176.912 176.870 -0.320 0.000 1.133 174 L CA 0.414 55.012 54.840 -0.404 0.000 0.812 174 L CB 1.205 43.015 42.059 -0.415 0.000 1.125 174 L HN 0.546 nan 8.230 nan 0.000 0.452 175 S N 1.610 117.158 115.700 -0.253 0.000 2.585 175 S HA 0.323 4.795 4.470 0.002 0.000 0.273 175 S C 0.124 174.646 174.600 -0.130 0.000 1.339 175 S CA -0.610 57.493 58.200 -0.162 0.000 1.028 175 S CB 0.599 63.741 63.200 -0.096 0.000 0.906 175 S HN 0.374 nan 8.310 nan 0.000 0.528 176 K N 1.440 121.784 120.400 -0.094 0.000 2.139 176 K HA 0.380 4.702 4.320 0.002 0.000 0.243 176 K C -2.682 173.899 176.600 -0.031 0.000 0.983 176 K CA -2.236 54.014 56.287 -0.062 0.000 0.890 176 K CB 0.283 32.744 32.500 -0.064 0.000 1.090 176 K HN 0.260 nan 8.250 nan 0.000 0.445 177 P HA -0.071 nan 4.420 nan 0.000 0.257 177 P C -1.096 176.193 177.300 -0.019 0.000 1.162 177 P CA 0.724 63.820 63.100 -0.007 0.000 0.762 177 P CB 0.325 32.022 31.700 -0.005 0.000 0.753 178 T N 3.456 117.998 114.554 -0.020 0.000 2.887 178 T HA 0.306 4.658 4.350 0.002 0.000 0.288 178 T C -0.139 174.546 174.700 -0.026 0.000 1.021 178 T CA -1.006 61.078 62.100 -0.028 0.000 1.000 178 T CB 1.357 70.205 68.868 -0.035 0.000 1.034 178 T HN 0.160 nan 8.240 nan 0.000 0.467 179 K N 2.519 122.902 120.400 -0.028 0.000 2.379 179 K HA 0.190 4.511 4.320 0.002 0.000 0.284 179 K C 0.055 176.637 176.600 -0.028 0.000 1.044 179 K CA -0.524 55.748 56.287 -0.025 0.000 0.974 179 K CB 0.470 32.956 32.500 -0.024 0.000 0.962 179 K HN 0.214 nan 8.250 nan 0.000 0.474 180 K N 2.140 122.524 120.400 -0.027 0.000 2.276 180 K HA 0.067 4.388 4.320 0.002 0.000 0.283 180 K C 0.879 177.462 176.600 -0.029 0.000 1.044 180 K CA -0.018 56.251 56.287 -0.030 0.000 0.944 180 K CB 1.165 33.647 32.500 -0.031 0.000 1.012 180 K HN 0.741 nan 8.250 nan 0.000 0.472 181 T N -0.872 113.663 114.554 -0.032 0.000 3.087 181 T HA 0.347 4.698 4.350 0.002 0.000 0.283 181 T C 0.451 175.132 174.700 -0.031 0.000 0.956 181 T CA -0.288 61.794 62.100 -0.029 0.000 0.894 181 T CB 0.064 68.914 68.868 -0.030 0.000 1.160 181 T HN 0.323 nan 8.240 nan 0.000 0.532 182 L N 0.404 121.606 121.223 -0.035 0.000 2.415 182 L HA 0.562 4.903 4.340 0.002 0.000 0.256 182 L C -0.092 176.751 176.870 -0.045 0.000 1.010 182 L CA -1.046 53.771 54.840 -0.039 0.000 0.826 182 L CB 2.382 44.419 42.059 -0.037 0.000 1.405 182 L HN -0.167 nan 8.230 nan 0.000 0.410 183 D N -0.014 120.356 120.400 -0.051 0.000 2.320 183 D HA 0.132 4.773 4.640 0.002 0.000 0.228 183 D C -0.026 176.235 176.300 -0.066 0.000 0.978 183 D CA 1.274 55.237 54.000 -0.061 0.000 0.905 183 D CB 0.662 41.424 40.800 -0.064 0.000 1.051 183 D HN 0.088 nan 8.370 nan 0.000 0.471 184 V N 1.166 121.041 119.914 -0.065 0.000 2.789 184 V HA 0.463 4.585 4.120 0.002 0.000 0.311 184 V C -0.478 175.587 176.094 -0.049 0.000 1.073 184 V CA -0.870 61.390 62.300 -0.067 0.000 0.921 184 V CB 2.959 34.732 31.823 -0.084 0.000 1.009 184 V HN -0.015 nan 8.190 nan 0.000 0.426 185 I N 3.292 123.846 120.570 -0.026 0.000 2.608 185 I HA 0.688 4.859 4.170 0.002 0.000 0.295 185 I C -2.021 174.103 176.117 0.012 0.000 1.049 185 I CA -0.812 60.504 61.300 0.026 0.000 1.063 185 I CB 2.290 40.344 38.000 0.090 0.000 1.248 185 I HN 0.772 nan 8.210 nan 0.000 0.424 186 Y N 5.423 125.579 120.300 -0.240 0.000 2.396 186 Y HA 0.706 5.257 4.550 0.002 0.000 0.332 186 Y C -0.584 174.809 175.900 -0.845 0.000 1.034 186 Y CA -0.789 57.001 58.100 -0.518 0.000 1.057 186 Y CB 2.001 40.045 38.460 -0.693 0.000 1.220 186 Y HN 0.528 nan 8.280 nan 0.000 0.440 187 G N 2.176 109.914 108.800 -1.770 0.000 2.415 187 G HA2 0.672 4.633 3.960 0.002 0.000 0.327 187 G HA3 0.672 4.633 3.960 0.002 0.000 0.327 187 G C -0.625 173.388 174.900 -1.479 0.000 1.182 187 G CA -0.360 43.472 45.100 -2.114 0.000 0.924 187 G HN 1.248 nan 8.290 nan 0.000 0.470 188 G N -0.260 108.112 108.800 -0.713 0.000 2.322 188 G HA2 0.524 4.485 3.960 0.002 0.000 0.295 188 G HA3 0.524 4.485 3.960 0.002 0.000 0.295 188 G C -0.971 174.070 174.900 0.235 0.000 1.369 188 G CA -0.462 44.489 45.100 -0.247 0.000 0.821 188 G HN 0.904 nan 8.290 nan 0.000 0.536 189 S N -0.911 114.915 115.700 0.210 0.000 2.621 189 S HA 0.589 5.061 4.470 0.002 0.000 0.302 189 S C -0.795 173.984 174.600 0.298 0.000 1.093 189 S CA -0.475 57.864 58.200 0.233 0.000 1.017 189 S CB 1.650 64.921 63.200 0.118 0.000 1.077 189 S HN 0.797 nan 8.310 nan 0.000 0.517 190 F N 3.500 123.513 119.950 0.104 0.000 2.613 190 F HA 0.217 4.745 4.527 0.002 0.000 0.341 190 F C 0.477 176.273 175.800 -0.007 0.000 1.288 190 F CA -0.255 57.759 58.000 0.024 0.000 1.103 190 F CB -0.364 38.541 39.000 -0.159 0.000 1.423 190 F HN 0.353 nan 8.300 nan 0.000 0.651 191 R N 3.920 124.187 120.500 -0.388 0.000 2.207 191 R HA 0.237 4.579 4.340 0.002 0.000 0.334 191 R C 0.387 176.311 176.300 -0.627 0.000 1.013 191 R CA -0.498 55.368 56.100 -0.390 0.000 0.858 191 R CB 1.367 31.553 30.300 -0.190 0.000 1.094 191 R HN 0.552 nan 8.270 nan 0.000 0.457 192 S N 1.685 116.990 115.700 -0.657 0.000 2.617 192 S HA 0.568 5.039 4.470 0.002 0.000 0.259 192 S C 0.948 175.409 174.600 -0.231 0.000 1.301 192 S CA 0.809 58.699 58.200 -0.516 0.000 0.984 192 S CB 0.821 63.842 63.200 -0.299 0.000 0.954 192 S HN 0.859 nan 8.310 nan 0.000 0.572 193 G N 1.592 110.320 108.800 -0.121 0.000 2.603 193 G HA2 -0.300 3.662 3.960 0.002 0.000 0.245 193 G HA3 -0.300 3.662 3.960 0.002 0.000 0.245 193 G C 0.687 175.525 174.900 -0.103 0.000 1.195 193 G CA 0.668 45.747 45.100 -0.036 0.000 0.953 193 G HN 0.789 nan 8.290 nan 0.000 0.566 194 Q N -0.164 119.595 119.800 -0.068 0.000 2.050 194 Q HA -0.104 4.237 4.340 0.002 0.000 0.202 194 Q C 2.756 178.681 176.000 -0.125 0.000 0.980 194 Q CA 1.827 57.585 55.803 -0.074 0.000 0.840 194 Q CB -0.155 28.575 28.738 -0.013 0.000 0.898 194 Q HN 0.513 nan 8.270 nan 0.000 0.424 195 R N 0.666 121.093 120.500 -0.123 0.000 2.080 195 R HA -0.189 4.153 4.340 0.002 0.000 0.236 195 R C 2.132 178.351 176.300 -0.136 0.000 1.137 195 R CA 1.890 57.917 56.100 -0.122 0.000 0.943 195 R CB -0.626 29.590 30.300 -0.139 0.000 0.846 195 R HN 0.523 nan 8.270 nan 0.000 0.431 196 E N 0.021 120.081 120.200 -0.234 0.000 2.058 196 E HA -0.181 4.170 4.350 0.002 0.000 0.194 196 E C 1.869 178.293 176.600 -0.293 0.000 0.997 196 E CA 1.732 58.025 56.400 -0.178 0.000 0.801 196 E CB -0.129 29.433 29.700 -0.229 0.000 0.746 196 E HN 0.192 nan 8.360 nan 0.000 0.450 197 S N -0.074 115.233 115.700 -0.654 0.000 2.383 197 S HA -0.163 4.308 4.470 0.002 0.000 0.229 197 S C 1.817 176.226 174.600 -0.317 0.000 1.030 197 S CA 1.427 59.139 58.200 -0.813 0.000 1.002 197 S CB -0.131 62.638 63.200 -0.719 0.000 0.829 197 S HN 0.221 nan 8.310 nan 0.000 0.467 198 K N -0.121 120.173 120.400 -0.177 0.000 2.228 198 K HA 0.143 4.464 4.320 0.002 0.000 0.202 198 K C 2.181 178.788 176.600 0.012 0.000 1.051 198 K CA 1.039 57.293 56.287 -0.055 0.000 0.960 198 K CB -0.162 32.362 32.500 0.039 0.000 0.743 198 K HN 0.462 nan 8.250 nan 0.000 0.458 199 M N 0.306 119.914 119.600 0.013 0.000 2.156 199 M HA -0.132 4.349 4.480 0.002 0.000 0.264 199 M C 2.127 178.501 176.300 0.124 0.000 1.067 199 M CA 1.210 56.569 55.300 0.099 0.000 1.131 199 M CB -0.119 32.711 32.600 0.384 0.000 1.368 199 M HN -0.116 nan 8.290 nan 0.000 0.416 200 V N 0.384 120.249 119.914 -0.082 0.000 2.515 200 V HA -0.229 3.892 4.120 0.002 0.000 0.250 200 V C 2.261 178.316 176.094 -0.065 0.000 1.058 200 V CA 2.079 64.183 62.300 -0.327 0.000 1.064 200 V CB -0.718 30.889 31.823 -0.360 0.000 0.675 200 V HN 0.459 nan 8.190 nan 0.000 0.461 201 E N 0.478 120.604 120.200 -0.122 0.000 2.047 201 E HA -0.170 4.181 4.350 0.002 0.000 0.191 201 E C 1.791 178.234 176.600 -0.262 0.000 0.987 201 E CA 1.846 58.102 56.400 -0.241 0.000 0.799 201 E CB -0.310 29.119 29.700 -0.452 0.000 0.752 201 E HN 0.538 nan 8.360 nan 0.000 0.449 202 F N -0.456 119.464 119.950 -0.050 0.000 2.569 202 F HA 0.226 4.755 4.527 0.002 0.000 0.295 202 F C 1.668 177.414 175.800 -0.090 0.000 1.115 202 F CA 0.504 58.452 58.000 -0.087 0.000 1.450 202 F CB 0.246 39.143 39.000 -0.170 0.000 1.107 202 F HN 0.007 nan 8.300 nan 0.000 0.563 203 L N -2.273 119.025 121.223 0.125 0.000 2.701 203 L HA 0.228 4.569 4.340 0.002 0.000 0.238 203 L C -0.477 176.326 176.870 -0.113 0.000 1.106 203 L CA -0.049 54.777 54.840 -0.023 0.000 0.898 203 L CB 0.016 41.999 42.059 -0.126 0.000 1.188 203 L HN -0.175 nan 8.230 nan 0.000 0.508 204 F N 0.117 119.974 119.950 -0.155 0.000 2.470 204 F HA 0.321 4.849 4.527 0.002 0.000 0.329 204 F C 0.802 176.584 175.800 -0.030 0.000 1.072 204 F CA -1.388 56.522 58.000 -0.150 0.000 0.989 204 F CB 0.709 39.573 39.000 -0.226 0.000 1.193 204 F HN -0.009 nan 8.300 nan 0.000 0.481 205 D N 0.102 120.613 120.400 0.185 0.000 2.737 205 D HA -0.196 4.445 4.640 0.002 0.000 0.233 205 D C 1.362 177.709 176.300 0.078 0.000 1.155 205 D CA 1.334 55.422 54.000 0.147 0.000 0.667 205 D CB -1.094 39.821 40.800 0.191 0.000 1.060 205 D HN 0.761 nan 8.370 nan 0.000 0.427 206 T N -4.240 110.336 114.554 0.036 0.000 3.035 206 T HA 0.304 4.655 4.350 0.002 0.000 0.259 206 T C 1.767 176.473 174.700 0.009 0.000 1.078 206 T CA 1.136 63.246 62.100 0.018 0.000 1.132 206 T CB 0.644 69.511 68.868 -0.002 0.000 0.900 206 T HN 0.644 nan 8.240 nan 0.000 0.480 207 G N 0.993 109.795 108.800 0.003 0.000 2.136 207 G HA2 -0.142 3.819 3.960 0.002 0.000 0.242 207 G HA3 -0.142 3.819 3.960 0.002 0.000 0.242 207 G C -0.273 174.619 174.900 -0.013 0.000 0.989 207 G CA 0.163 45.264 45.100 0.002 0.000 0.682 207 G HN 0.541 nan 8.290 nan 0.000 0.522 208 L N 0.100 121.305 121.223 -0.029 0.000 2.332 208 L HA 0.641 4.982 4.340 0.002 0.000 0.269 208 L C 0.383 177.221 176.870 -0.052 0.000 1.016 208 L CA -1.763 53.053 54.840 -0.040 0.000 0.809 208 L CB 1.426 43.456 42.059 -0.048 0.000 1.280 208 L HN 0.173 nan 8.230 nan 0.000 0.447 209 N N 2.077 120.746 118.700 -0.051 0.000 2.482 209 N HA 0.289 5.031 4.740 0.002 0.000 0.242 209 N C -1.086 174.382 175.510 -0.070 0.000 1.100 209 N CA 0.133 53.150 53.050 -0.055 0.000 0.946 209 N CB -0.258 38.204 38.487 -0.041 0.000 1.227 209 N HN 0.407 nan 8.380 nan 0.000 0.508 210 I N 1.207 121.719 120.570 -0.097 0.000 2.493 210 I HA 0.337 4.508 4.170 0.002 0.000 0.298 210 I C 0.246 176.286 176.117 -0.128 0.000 0.998 210 I CA -0.858 60.372 61.300 -0.116 0.000 1.137 210 I CB 1.889 39.793 38.000 -0.159 0.000 1.310 210 I HN 0.393 nan 8.210 nan 0.000 0.445 211 E N 5.058 125.209 120.200 -0.081 0.000 2.238 211 E HA 0.409 4.760 4.350 0.002 0.000 0.267 211 E C -1.919 174.693 176.600 0.020 0.000 0.887 211 E CA -0.614 55.762 56.400 -0.040 0.000 0.769 211 E CB 2.241 31.956 29.700 0.025 0.000 1.187 211 E HN 0.383 nan 8.360 nan 0.000 0.416 212 F N 6.286 126.103 119.950 -0.223 0.000 2.445 212 F HA 0.403 4.932 4.527 0.002 0.000 0.348 212 F C -1.541 174.242 175.800 -0.029 0.000 1.125 212 F CA -1.482 56.390 58.000 -0.213 0.000 0.983 212 F CB 0.377 39.039 39.000 -0.564 0.000 1.198 212 F HN 0.408 nan 8.300 nan 0.000 0.436 213 F N 3.210 123.348 119.950 0.313 0.000 2.497 213 F HA 0.993 5.521 4.527 0.002 0.000 0.331 213 F C 0.250 176.219 175.800 0.281 0.000 1.060 213 F CA -0.511 57.620 58.000 0.219 0.000 0.989 213 F CB 1.101 40.142 39.000 0.068 0.000 1.245 213 F HN 0.886 nan 8.300 nan 0.000 0.486 214 G N 1.332 110.339 108.800 0.346 0.000 2.409 214 G HA2 -0.138 3.823 3.960 0.002 0.000 0.421 214 G HA3 -0.138 3.823 3.960 0.002 0.000 0.421 214 G C -1.424 173.592 174.900 0.192 0.000 1.259 214 G CA -0.949 44.276 45.100 0.208 0.000 1.011 214 G HN 0.895 nan 8.290 nan 0.000 0.497 215 N N 1.944 120.738 118.700 0.157 0.000 3.050 215 N HA 0.504 5.245 4.740 0.002 0.000 0.289 215 N C 0.072 175.661 175.510 0.131 0.000 1.209 215 N CA 0.973 54.098 53.050 0.124 0.000 1.154 215 N CB 0.524 39.074 38.487 0.105 0.000 1.444 215 N HN 1.247 nan 8.380 nan 0.000 0.529 216 A N 1.784 124.650 122.820 0.078 0.000 2.540 216 A HA 0.608 4.930 4.320 0.002 0.000 0.297 216 A C -0.628 176.860 177.584 -0.161 0.000 1.056 216 A CA -0.793 51.244 52.037 -0.001 0.000 0.700 216 A CB 1.796 20.758 19.000 -0.064 0.000 1.280 216 A HN 0.406 nan 8.150 nan 0.000 0.398 217 R N 0.955 121.225 120.500 -0.383 0.000 2.750 217 R HA 0.406 4.747 4.340 0.002 0.000 0.281 217 R C 0.653 176.418 176.300 -0.892 0.000 0.972 217 R CA -0.706 54.995 56.100 -0.666 0.000 0.912 217 R CB 2.159 32.248 30.300 -0.352 0.000 1.187 217 R HN 0.960 nan 8.270 nan 0.000 0.464 218 E N 2.193 121.625 120.200 -1.280 0.000 2.097 218 E HA -0.255 4.096 4.350 0.002 0.000 0.196 218 E C 0.680 177.236 176.600 -0.073 0.000 1.000 218 E CA 1.659 57.666 56.400 -0.655 0.000 0.804 218 E CB 0.231 29.722 29.700 -0.349 0.000 0.740 218 E HN 0.365 nan 8.360 nan 0.000 0.454 219 K N -0.089 120.217 120.400 -0.156 0.000 2.360 219 K HA -0.174 4.148 4.320 0.002 0.000 0.201 219 K C 2.112 178.610 176.600 -0.170 0.000 1.046 219 K CA 1.158 57.395 56.287 -0.084 0.000 0.940 219 K CB -0.015 32.424 32.500 -0.102 0.000 0.748 219 K HN 0.315 nan 8.250 nan 0.000 0.465 220 Q N -0.538 119.026 119.800 -0.393 0.000 2.311 220 Q HA -0.019 4.322 4.340 0.002 0.000 0.203 220 Q C 0.002 175.496 176.000 -0.844 0.000 0.954 220 Q CA 0.505 55.817 55.803 -0.818 0.000 0.885 220 Q CB 0.195 28.024 28.738 -1.515 0.000 0.963 220 Q HN 0.209 nan 8.270 nan 0.000 0.471 221 F N 2.022 121.828 119.950 -0.240 0.000 2.626 221 F HA 0.120 4.648 4.527 0.002 0.000 0.353 221 F C 0.779 176.751 175.800 0.287 0.000 1.230 221 F CA -0.037 58.026 58.000 0.105 0.000 1.298 221 F CB 0.078 39.170 39.000 0.153 0.000 1.670 221 F HN -0.036 nan 8.300 nan 0.000 0.633 222 K N -0.892 119.636 120.400 0.213 0.000 2.618 222 K HA 0.179 4.500 4.320 0.002 0.000 0.207 222 K C -0.071 176.600 176.600 0.118 0.000 1.058 222 K CA -0.482 55.896 56.287 0.152 0.000 1.086 222 K CB 0.214 32.747 32.500 0.055 0.000 0.827 222 K HN 0.073 nan 8.250 nan 0.000 0.481 223 N N 3.065 121.881 118.700 0.194 0.000 2.414 223 N HA 0.127 4.868 4.740 0.002 0.000 0.256 223 N C -1.568 173.964 175.510 0.038 0.000 1.029 223 N CA -2.163 50.963 53.050 0.126 0.000 0.948 223 N CB 1.406 40.035 38.487 0.237 0.000 1.102 223 N HN 0.044 nan 8.380 nan 0.000 0.496 224 P HA -0.130 nan 4.420 nan 0.000 0.228 224 P C 0.812 178.025 177.300 -0.145 0.000 1.151 224 P CA 0.886 63.936 63.100 -0.083 0.000 0.770 224 P CB 0.581 32.235 31.700 -0.076 0.000 0.786 225 K N -0.332 119.906 120.400 -0.270 0.000 2.155 225 K HA -0.093 4.228 4.320 0.002 0.000 0.203 225 K C 0.166 176.406 176.600 -0.600 0.000 1.052 225 K CA 0.981 56.952 56.287 -0.527 0.000 0.948 225 K CB -0.164 31.828 32.500 -0.846 0.000 0.728 225 K HN 0.114 nan 8.250 nan 0.000 0.448 226 Y N 1.739 122.079 120.300 0.065 0.000 2.863 226 Y HA 0.340 4.891 4.550 0.002 0.000 0.348 226 Y C -2.395 173.582 175.900 0.128 0.000 1.028 226 Y CA -3.514 54.638 58.100 0.087 0.000 1.213 226 Y CB 0.466 38.989 38.460 0.105 0.000 1.120 226 Y HN 0.033 nan 8.280 nan 0.000 0.598 227 P HA 0.135 nan 4.420 nan 0.000 0.275 227 P C -0.505 176.885 177.300 0.150 0.000 1.228 227 P CA 0.098 63.212 63.100 0.022 0.000 0.786 227 P CB 1.334 33.017 31.700 -0.028 0.000 0.927 228 W N 0.330 121.650 121.300 0.033 0.000 3.146 228 W HA 0.332 4.993 4.660 0.002 0.000 0.319 228 W C -0.929 175.652 176.519 0.104 0.000 1.258 228 W CA -0.790 56.597 57.345 0.071 0.000 1.189 228 W CB 0.665 30.165 29.460 0.067 0.000 1.412 228 W HN 0.129 nan 8.180 nan 0.000 0.567 229 T N 0.584 115.385 114.554 0.413 0.000 3.087 229 T HA 0.064 4.415 4.350 0.002 0.000 0.237 229 T C -0.061 174.932 174.700 0.489 0.000 0.990 229 T CA 0.789 63.035 62.100 0.242 0.000 1.160 229 T CB 0.406 69.366 68.868 0.153 0.000 0.923 229 T HN 0.260 nan 8.240 nan 0.000 0.442 230 K N 1.330 122.060 120.400 0.550 0.000 2.358 230 K HA 0.690 5.011 4.320 0.002 0.000 0.260 230 K C -0.992 175.754 176.600 0.245 0.000 0.956 230 K CA -0.511 56.014 56.287 0.397 0.000 0.834 230 K CB 1.463 34.075 32.500 0.186 0.000 1.102 230 K HN 0.247 nan 8.250 nan 0.000 0.431 231 A N 4.595 127.433 122.820 0.029 0.000 2.264 231 A HA 0.641 4.962 4.320 0.002 0.000 0.304 231 A C -2.281 174.958 177.584 -0.576 0.000 1.100 231 A CA -1.305 50.338 52.037 -0.657 0.000 0.839 231 A CB 0.027 18.695 19.000 -0.552 0.000 1.121 231 A HN 0.657 nan 8.150 nan 0.000 0.496 232 P HA 0.325 nan 4.420 nan 0.000 0.279 232 P C -0.732 176.274 177.300 -0.490 0.000 1.282 232 P CA -0.349 62.378 63.100 -0.621 0.000 0.788 232 P CB 0.589 31.850 31.700 -0.732 0.000 1.139 233 V N 1.005 120.734 119.914 -0.308 0.000 2.455 233 V HA 0.110 4.231 4.120 0.002 0.000 0.273 233 V C 0.253 176.227 176.094 -0.201 0.000 1.045 233 V CA 0.129 62.340 62.300 -0.149 0.000 0.976 233 V CB -0.939 30.849 31.823 -0.060 0.000 0.993 233 V HN 0.298 nan 8.190 nan 0.000 0.475 234 F N 3.736 123.658 119.950 -0.047 0.000 2.404 234 F HA 0.550 5.079 4.527 0.002 0.000 0.345 234 F C 0.873 176.690 175.800 0.028 0.000 1.110 234 F CA -0.226 57.758 58.000 -0.027 0.000 1.130 234 F CB 1.668 40.605 39.000 -0.106 0.000 1.129 234 F HN 0.582 nan 8.300 nan 0.000 0.500 235 T N -0.168 114.528 114.554 0.237 0.000 2.916 235 T HA 0.767 5.119 4.350 0.002 0.000 0.292 235 T C 0.362 175.186 174.700 0.206 0.000 1.064 235 T CA -0.849 61.361 62.100 0.184 0.000 1.011 235 T CB 1.458 70.415 68.868 0.148 0.000 1.152 235 T HN 0.693 nan 8.240 nan 0.000 0.510 236 G N 0.436 109.324 108.800 0.148 0.000 2.529 236 G HA2 0.385 4.346 3.960 0.002 0.000 0.277 236 G HA3 0.385 4.346 3.960 0.002 0.000 0.277 236 G C -0.305 174.710 174.900 0.192 0.000 1.383 236 G CA -0.811 44.374 45.100 0.142 0.000 1.050 236 G HN 0.878 nan 8.290 nan 0.000 0.526 237 K N -0.791 119.705 120.400 0.160 0.000 2.107 237 K HA 0.459 4.781 4.320 0.002 0.000 0.251 237 K C 0.149 176.832 176.600 0.139 0.000 1.012 237 K CA -0.091 56.311 56.287 0.192 0.000 0.920 237 K CB 1.297 33.883 32.500 0.143 0.000 1.033 237 K HN 0.522 nan 8.250 nan 0.000 0.478 238 I N -2.119 118.533 120.570 0.137 0.000 2.892 238 I HA 0.464 4.635 4.170 0.002 0.000 0.306 238 I C -2.624 173.524 176.117 0.052 0.000 1.078 238 I CA -3.053 58.264 61.300 0.029 0.000 1.032 238 I CB 1.681 39.608 38.000 -0.122 0.000 1.229 238 I HN 0.281 nan 8.210 nan 0.000 0.435 239 P HA 0.132 nan 4.420 nan 0.000 0.262 239 P C -0.369 176.968 177.300 0.062 0.000 1.182 239 P CA 0.280 63.408 63.100 0.047 0.000 0.761 239 P CB 0.342 32.056 31.700 0.024 0.000 0.795 240 M N 4.038 123.698 119.600 0.100 0.000 3.593 240 M HA 0.003 4.484 4.480 0.002 0.000 0.204 240 M C 0.299 176.659 176.300 0.099 0.000 1.569 240 M CA 0.675 56.045 55.300 0.117 0.000 1.694 240 M CB -0.765 31.930 32.600 0.158 0.000 1.149 240 M HN 0.424 nan 8.290 nan 0.000 0.552 241 N N 0.439 119.165 118.700 0.044 0.000 1.893 241 N HA 0.006 4.748 4.740 0.002 0.000 0.222 241 N C -0.144 175.346 175.510 -0.033 0.000 1.463 241 N CA -0.107 52.943 53.050 -0.000 0.000 0.739 241 N CB -0.220 38.272 38.487 0.008 0.000 1.051 241 N HN 0.440 nan 8.380 nan 0.000 0.601 242 M N 0.541 120.122 119.600 -0.031 0.000 2.511 242 M HA 0.318 4.800 4.480 0.002 0.000 0.387 242 M C 0.631 176.874 176.300 -0.094 0.000 1.112 242 M CA -0.087 55.169 55.300 -0.073 0.000 0.921 242 M CB 1.406 33.956 32.600 -0.085 0.000 1.501 242 M HN -0.081 nan 8.290 nan 0.000 0.538 243 V N -0.288 119.606 119.914 -0.033 0.000 2.255 243 V HA -0.251 3.871 4.120 0.002 0.000 0.247 243 V C 2.163 178.244 176.094 -0.023 0.000 1.051 243 V CA 2.432 64.740 62.300 0.014 0.000 1.018 243 V CB -0.523 31.354 31.823 0.090 0.000 0.641 243 V HN 0.481 nan 8.190 nan 0.000 0.445 244 S N -0.899 114.783 115.700 -0.030 0.000 2.382 244 S HA -0.252 4.219 4.470 0.002 0.000 0.228 244 S C 2.008 176.563 174.600 -0.074 0.000 1.027 244 S CA 1.761 59.936 58.200 -0.042 0.000 0.991 244 S CB -0.293 62.867 63.200 -0.066 0.000 0.823 244 S HN 0.739 nan 8.310 nan 0.000 0.469 245 E N 0.925 121.064 120.200 -0.102 0.000 2.107 245 E HA -0.176 4.175 4.350 0.002 0.000 0.191 245 E C 1.980 178.500 176.600 -0.134 0.000 0.982 245 E CA 0.996 57.330 56.400 -0.111 0.000 0.809 245 E CB -0.002 29.631 29.700 -0.112 0.000 0.756 245 E HN 0.234 nan 8.360 nan 0.000 0.459 246 K N 0.938 121.221 120.400 -0.194 0.000 2.025 246 K HA -0.109 4.212 4.320 0.002 0.000 0.207 246 K C 1.801 178.284 176.600 -0.195 0.000 1.049 246 K CA 1.666 57.776 56.287 -0.296 0.000 0.933 246 K CB -0.078 32.045 32.500 -0.630 0.000 0.714 246 K HN 0.056 nan 8.250 nan 0.000 0.438 247 N N 0.167 118.798 118.700 -0.116 0.000 2.223 247 N HA -0.099 4.642 4.740 0.002 0.000 0.185 247 N C 1.473 176.961 175.510 -0.036 0.000 1.016 247 N CA 1.368 54.402 53.050 -0.027 0.000 0.863 247 N CB -0.339 38.156 38.487 0.013 0.000 0.983 247 N HN 0.133 nan 8.380 nan 0.000 0.429 248 S N 0.990 116.660 115.700 -0.050 0.000 2.507 248 S HA -0.069 4.403 4.470 0.002 0.000 0.235 248 S C 1.546 176.120 174.600 -0.044 0.000 0.988 248 S CA 0.576 58.752 58.200 -0.039 0.000 0.944 248 S CB -0.105 63.069 63.200 -0.044 0.000 0.762 248 S HN 0.462 nan 8.310 nan 0.000 0.526 249 Q N 0.463 120.229 119.800 -0.056 0.000 2.472 249 Q HA 0.263 4.604 4.340 0.002 0.000 0.208 249 Q C 0.594 176.568 176.000 -0.044 0.000 0.958 249 Q CA 0.438 56.209 55.803 -0.053 0.000 0.932 249 Q CB 0.061 28.760 28.738 -0.065 0.000 1.007 249 Q HN 0.509 nan 8.270 nan 0.000 0.508 250 A N -0.103 122.693 122.820 -0.040 0.000 2.322 250 A HA 0.368 4.689 4.320 0.002 0.000 0.327 250 A C 0.562 178.119 177.584 -0.045 0.000 1.134 250 A CA -0.642 51.370 52.037 -0.041 0.000 0.831 250 A CB 0.776 19.755 19.000 -0.035 0.000 1.288 250 A HN 0.024 nan 8.150 nan 0.000 0.472 251 I N 0.176 120.713 120.570 -0.055 0.000 2.202 251 I HA -0.008 4.163 4.170 0.002 0.000 0.242 251 I C 1.369 177.441 176.117 -0.077 0.000 1.091 251 I CA 2.127 63.387 61.300 -0.067 0.000 1.368 251 I CB -1.307 36.645 38.000 -0.080 0.000 1.058 251 I HN 0.679 nan 8.210 nan 0.000 0.410 252 A N -0.135 122.638 122.820 -0.079 0.000 2.469 252 A HA 0.837 5.158 4.320 0.002 0.000 0.299 252 A C -0.917 176.621 177.584 -0.076 0.000 1.098 252 A CA -0.188 51.795 52.037 -0.090 0.000 0.737 252 A CB 1.728 20.659 19.000 -0.115 0.000 1.312 252 A HN 0.197 nan 8.150 nan 0.000 0.414 253 A N 0.485 123.258 122.820 -0.079 0.000 2.386 253 A HA 0.725 5.046 4.320 0.002 0.000 0.311 253 A C -1.275 176.246 177.584 -0.105 0.000 1.068 253 A CA -0.435 51.563 52.037 -0.066 0.000 0.743 253 A CB 1.167 20.140 19.000 -0.043 0.000 1.258 253 A HN 1.431 nan 8.150 nan 0.000 0.429 254 L N 2.407 123.573 121.223 -0.094 0.000 2.334 254 L HA 0.623 4.965 4.340 0.002 0.000 0.275 254 L C -0.913 175.870 176.870 -0.145 0.000 1.036 254 L CA -0.510 54.223 54.840 -0.179 0.000 0.807 254 L CB 1.321 43.208 42.059 -0.287 0.000 1.231 254 L HN 0.546 nan 8.230 nan 0.000 0.438 255 I N 6.061 126.460 120.570 -0.286 0.000 2.354 255 I HA 0.351 4.523 4.170 0.002 0.000 0.286 255 I C -0.103 175.729 176.117 -0.474 0.000 1.007 255 I CA -0.250 60.833 61.300 -0.361 0.000 1.167 255 I CB 1.044 38.784 38.000 -0.434 0.000 1.320 255 I HN 0.502 nan 8.210 nan 0.000 0.458 256 I N 4.636 124.954 120.570 -0.419 0.000 2.437 256 I HA 0.415 4.586 4.170 0.002 0.000 0.298 256 I C 1.048 176.958 176.117 -0.344 0.000 0.984 256 I CA -0.558 60.503 61.300 -0.399 0.000 1.214 256 I CB 1.969 39.711 38.000 -0.430 0.000 1.365 256 I HN 0.565 nan 8.210 nan 0.000 0.469 257 G N 2.981 111.711 108.800 -0.117 0.000 2.569 257 G HA2 0.274 4.235 3.960 0.002 0.000 0.249 257 G HA3 0.274 4.235 3.960 0.002 0.000 0.249 257 G C -1.055 173.881 174.900 0.061 0.000 1.216 257 G CA 0.065 45.231 45.100 0.110 0.000 0.845 257 G HN 0.619 nan 8.290 nan 0.000 0.568 258 D N -0.801 119.685 120.400 0.142 0.000 2.661 258 D HA 0.343 4.984 4.640 0.002 0.000 0.228 258 D C -0.451 175.955 176.300 0.176 0.000 1.183 258 D CA -0.807 53.220 54.000 0.045 0.000 0.844 258 D CB 2.100 42.781 40.800 -0.199 0.000 1.555 258 D HN 0.232 nan 8.370 nan 0.000 0.453 259 K N 1.320 121.801 120.400 0.135 0.000 2.448 259 K HA 0.183 4.504 4.320 0.002 0.000 0.278 259 K C 0.498 177.220 176.600 0.204 0.000 1.009 259 K CA 0.803 57.176 56.287 0.144 0.000 0.995 259 K CB -0.110 32.445 32.500 0.091 0.000 0.917 259 K HN 0.608 nan 8.250 nan 0.000 0.481 260 N N 1.148 119.928 118.700 0.134 0.000 2.961 260 N HA -0.305 4.436 4.740 0.002 0.000 0.223 260 N C 0.110 175.607 175.510 -0.022 0.000 0.866 260 N CA 1.556 54.642 53.050 0.060 0.000 1.030 260 N CB -1.126 37.371 38.487 0.017 0.000 1.037 260 N HN 0.557 nan 8.380 nan 0.000 0.608 261 Y N 0.667 120.957 120.300 -0.016 0.000 2.347 261 Y HA 0.190 4.741 4.550 0.002 0.000 0.294 261 Y C 0.971 176.879 175.900 0.013 0.000 1.117 261 Y CA 0.222 58.325 58.100 0.007 0.000 1.184 261 Y CB 0.036 38.553 38.460 0.094 0.000 1.047 261 Y HN 0.084 nan 8.280 nan 0.000 0.546 262 N N 2.145 120.954 118.700 0.182 0.000 2.412 262 N HA -0.090 4.651 4.740 0.002 0.000 0.258 262 N C -0.232 175.224 175.510 -0.090 0.000 1.236 262 N CA 0.925 53.969 53.050 -0.010 0.000 0.882 262 N CB 0.019 38.569 38.487 0.105 0.000 1.066 262 N HN 0.238 nan 8.380 nan 0.000 0.465 263 D N -0.183 120.085 120.400 -0.221 0.000 2.837 263 D HA -0.206 4.436 4.640 0.002 0.000 0.230 263 D C 0.461 176.702 176.300 -0.097 0.000 1.152 263 D CA 0.982 54.894 54.000 -0.147 0.000 0.736 263 D CB -0.702 40.052 40.800 -0.077 0.000 1.084 263 D HN 0.671 nan 8.370 nan 0.000 0.429 264 N N -1.576 117.077 118.700 -0.077 0.000 3.296 264 N HA 0.076 4.817 4.740 0.002 0.000 0.266 264 N C -0.475 175.082 175.510 0.078 0.000 0.984 264 N CA 0.168 53.235 53.050 0.029 0.000 1.228 264 N CB 0.073 38.654 38.487 0.157 0.000 1.239 264 N HN -0.030 nan 8.380 nan 0.000 1.043 265 F N 1.600 121.491 119.950 -0.098 0.000 2.377 265 F HA 0.521 5.049 4.527 0.002 0.000 0.328 265 F C 0.521 176.356 175.800 0.057 0.000 1.094 265 F CA -0.463 57.547 58.000 0.016 0.000 1.093 265 F CB 0.834 39.862 39.000 0.047 0.000 1.214 265 F HN -0.005 nan 8.300 nan 0.000 0.518 266 I N 1.307 122.069 120.570 0.320 0.000 2.569 266 I HA 0.349 4.520 4.170 0.002 0.000 0.296 266 I C -0.022 176.316 176.117 0.369 0.000 1.028 266 I CA -0.485 60.978 61.300 0.272 0.000 1.082 266 I CB 1.782 39.889 38.000 0.178 0.000 1.264 266 I HN 0.612 nan 8.210 nan 0.000 0.429 267 T N 2.210 116.949 114.554 0.308 0.000 2.927 267 T HA 0.569 4.921 4.350 0.002 0.000 0.286 267 T C 1.206 176.008 174.700 0.170 0.000 1.040 267 T CA -0.782 61.492 62.100 0.290 0.000 1.010 267 T CB 1.724 70.748 68.868 0.259 0.000 1.177 267 T HN 0.388 nan 8.240 nan 0.000 0.546 268 L N -0.103 121.229 121.223 0.182 0.000 2.131 268 L HA -0.029 4.312 4.340 0.002 0.000 0.210 268 L C 3.103 180.013 176.870 0.066 0.000 1.092 268 L CA 1.297 56.225 54.840 0.146 0.000 0.759 268 L CB -0.440 41.669 42.059 0.083 0.000 0.903 268 L HN 0.748 nan 8.230 nan 0.000 0.435 269 R N -0.266 120.237 120.500 0.005 0.000 2.105 269 R HA -0.164 4.177 4.340 0.002 0.000 0.239 269 R C 2.114 178.348 176.300 -0.110 0.000 1.135 269 R CA 1.469 57.531 56.100 -0.064 0.000 0.967 269 R CB -0.244 29.977 30.300 -0.132 0.000 0.861 269 R HN 0.131 nan 8.270 nan 0.000 0.442 270 V N -0.452 119.353 119.914 -0.181 0.000 2.295 270 V HA -0.256 3.866 4.120 0.002 0.000 0.246 270 V C 1.776 177.640 176.094 -0.382 0.000 1.049 270 V CA 2.067 64.162 62.300 -0.342 0.000 1.024 270 V CB -0.592 30.943 31.823 -0.479 0.000 0.648 270 V HN 0.479 nan 8.190 nan 0.000 0.447 271 W N 0.297 121.565 121.300 -0.053 0.000 2.381 271 W HA -0.071 4.590 4.660 0.002 0.000 0.301 271 W C 2.515 179.033 176.519 -0.001 0.000 1.205 271 W CA 0.988 58.284 57.345 -0.081 0.000 1.285 271 W CB -0.340 28.995 29.460 -0.208 0.000 1.133 271 W HN 0.219 nan 8.180 nan 0.000 0.521 272 E N -0.296 120.012 120.200 0.180 0.000 2.110 272 E HA -0.174 4.177 4.350 0.002 0.000 0.193 272 E C 1.942 178.597 176.600 0.091 0.000 0.988 272 E CA 1.889 58.375 56.400 0.144 0.000 0.804 272 E CB -0.454 29.295 29.700 0.081 0.000 0.745 272 E HN 0.194 nan 8.360 nan 0.000 0.458 273 T N 0.886 115.456 114.554 0.028 0.000 2.857 273 T HA -0.079 4.272 4.350 0.002 0.000 0.266 273 T C 1.825 176.543 174.700 0.029 0.000 1.048 273 T CA 0.722 62.822 62.100 -0.001 0.000 1.139 273 T CB -0.081 68.744 68.868 -0.071 0.000 0.874 273 T HN 0.113 nan 8.240 nan 0.000 0.455 274 M N 0.886 120.506 119.600 0.032 0.000 2.159 274 M HA -0.043 4.438 4.480 0.002 0.000 0.263 274 M C 2.411 178.861 176.300 0.249 0.000 1.063 274 M CA 1.310 56.658 55.300 0.080 0.000 1.110 274 M CB -0.209 32.420 32.600 0.049 0.000 1.374 274 M HN 0.327 nan 8.290 nan 0.000 0.411 275 A N -0.232 122.747 122.820 0.264 0.000 2.014 275 A HA -0.030 4.292 4.320 0.002 0.000 0.218 275 A C 1.415 179.072 177.584 0.122 0.000 1.163 275 A CA 0.980 53.156 52.037 0.231 0.000 0.652 275 A CB -0.703 18.461 19.000 0.274 0.000 0.808 275 A HN 0.603 nan 8.150 nan 0.000 0.449 276 S N -0.422 115.356 115.700 0.131 0.000 2.617 276 S HA 0.128 4.599 4.470 0.002 0.000 0.255 276 S C 0.460 175.169 174.600 0.181 0.000 1.318 276 S CA 0.476 58.727 58.200 0.085 0.000 0.978 276 S CB 0.600 63.822 63.200 0.038 0.000 0.961 276 S HN 0.290 nan 8.310 nan 0.000 0.582 277 D N -0.144 120.308 120.400 0.087 0.000 2.328 277 D HA 0.337 4.979 4.640 0.002 0.000 0.226 277 D C 0.286 176.604 176.300 0.031 0.000 1.066 277 D CA 0.188 54.243 54.000 0.091 0.000 0.861 277 D CB -0.210 40.610 40.800 0.034 0.000 0.912 277 D HN 0.768 nan 8.370 nan 0.000 0.521 278 A N -0.046 122.783 122.820 0.015 0.000 2.312 278 A HA 0.545 4.866 4.320 0.002 0.000 0.326 278 A C -0.190 177.372 177.584 -0.037 0.000 1.172 278 A CA -0.653 51.371 52.037 -0.022 0.000 0.821 278 A CB 1.277 20.263 19.000 -0.024 0.000 1.166 278 A HN 0.028 nan 8.150 nan 0.000 0.493 279 V N 3.797 123.671 119.914 -0.066 0.000 2.521 279 V HA 0.056 4.177 4.120 0.002 0.000 0.286 279 V C 0.711 176.771 176.094 -0.057 0.000 1.034 279 V CA 0.234 62.487 62.300 -0.077 0.000 1.045 279 V CB 0.755 32.487 31.823 -0.151 0.000 0.974 279 V HN 0.926 nan 8.190 nan 0.000 0.480 280 M N 7.076 126.686 119.600 0.016 0.000 2.143 280 M HA 0.394 4.875 4.480 0.002 0.000 0.348 280 M C -1.195 175.094 176.300 -0.018 0.000 1.375 280 M CA -0.058 55.230 55.300 -0.020 0.000 1.124 280 M CB 0.127 32.697 32.600 -0.050 0.000 1.669 280 M HN 0.515 nan 8.290 nan 0.000 0.469 281 L N 6.914 128.053 121.223 -0.140 0.000 2.322 281 L HA 0.567 4.908 4.340 0.002 0.000 0.281 281 L C -0.899 175.797 176.870 -0.290 0.000 1.014 281 L CA -0.708 54.008 54.840 -0.207 0.000 0.815 281 L CB 1.872 43.806 42.059 -0.209 0.000 1.247 281 L HN 0.711 nan 8.230 nan 0.000 0.421 282 I N 1.844 122.195 120.570 -0.365 0.000 2.404 282 I HA 0.197 4.369 4.170 0.002 0.000 0.293 282 I C -0.121 175.902 176.117 -0.157 0.000 0.992 282 I CA -0.647 60.466 61.300 -0.313 0.000 1.149 282 I CB 1.789 39.563 38.000 -0.377 0.000 1.315 282 I HN 0.489 nan 8.210 nan 0.000 0.446 283 D N 4.890 125.176 120.400 -0.191 0.000 2.412 283 D HA -0.088 4.553 4.640 0.002 0.000 0.257 283 D C 1.147 177.582 176.300 0.225 0.000 1.217 283 D CA 0.370 54.313 54.000 -0.094 0.000 0.897 283 D CB 0.996 41.704 40.800 -0.153 0.000 1.132 283 D HN 0.604 nan 8.370 nan 0.000 0.493 284 E N 3.400 123.775 120.200 0.292 0.000 2.114 284 E HA -0.300 4.051 4.350 0.002 0.000 0.199 284 E C 1.473 178.226 176.600 0.255 0.000 1.008 284 E CA 1.985 58.584 56.400 0.332 0.000 0.810 284 E CB -0.095 29.757 29.700 0.254 0.000 0.739 284 E HN 0.738 nan 8.360 nan 0.000 0.456 285 E N -1.428 118.909 120.200 0.229 0.000 2.265 285 E HA -0.186 4.166 4.350 0.002 0.000 0.196 285 E C 1.557 178.288 176.600 0.219 0.000 0.996 285 E CA 0.832 57.343 56.400 0.185 0.000 0.832 285 E CB -0.269 29.534 29.700 0.172 0.000 0.756 285 E HN 0.451 nan 8.360 nan 0.000 0.491 286 F N 0.771 120.787 119.950 0.110 0.000 2.456 286 F HA 0.014 4.542 4.527 0.002 0.000 0.298 286 F C 0.266 176.139 175.800 0.121 0.000 1.104 286 F CA 0.931 58.992 58.000 0.103 0.000 1.435 286 F CB 0.604 39.645 39.000 0.070 0.000 1.078 286 F HN -0.138 nan 8.300 nan 0.000 0.546 287 D N -0.368 120.116 120.400 0.141 0.000 2.823 287 D HA 0.085 4.726 4.640 0.002 0.000 0.255 287 D C 0.870 177.216 176.300 0.077 0.000 1.257 287 D CA 0.579 54.612 54.000 0.055 0.000 0.803 287 D CB 0.052 40.992 40.800 0.234 0.000 1.384 287 D HN 0.146 nan 8.370 nan 0.000 0.541 288 T N -1.035 113.516 114.554 -0.006 0.000 2.962 288 T HA -0.077 4.275 4.350 0.002 0.000 0.270 288 T C 1.380 175.944 174.700 -0.225 0.000 1.088 288 T CA 0.656 62.706 62.100 -0.082 0.000 1.127 288 T CB 0.096 68.926 68.868 -0.063 0.000 0.883 288 T HN 0.026 nan 8.240 nan 0.000 0.493 289 K N 0.477 120.782 120.400 -0.157 0.000 2.404 289 K HA 0.108 4.429 4.320 0.002 0.000 0.194 289 K C -0.075 176.436 176.600 -0.149 0.000 1.023 289 K CA 0.052 56.227 56.287 -0.187 0.000 1.094 289 K CB -0.377 32.060 32.500 -0.105 0.000 0.841 289 K HN 0.718 nan 8.250 nan 0.000 0.523 290 H N -0.049 118.885 119.070 -0.226 0.000 2.819 290 H HA -0.146 4.411 4.556 0.002 0.000 0.323 290 H C 1.014 176.313 175.328 -0.049 0.000 1.243 290 H CA -0.018 55.889 56.048 -0.236 0.000 1.163 290 H CB -0.806 28.764 29.762 -0.320 0.000 1.493 290 H HN 0.170 nan 8.280 nan 0.000 0.434 291 R N 0.328 120.879 120.500 0.084 0.000 2.073 291 R HA -0.050 4.291 4.340 0.002 0.000 0.229 291 R C 2.213 178.542 176.300 0.048 0.000 1.120 291 R CA 1.576 57.703 56.100 0.045 0.000 0.967 291 R CB 0.026 30.328 30.300 0.004 0.000 0.862 291 R HN 0.399 nan 8.270 nan 0.000 0.436 292 I N 0.795 121.401 120.570 0.059 0.000 2.127 292 I HA -0.196 3.975 4.170 0.002 0.000 0.241 292 I C 1.014 177.087 176.117 -0.074 0.000 1.075 292 I CA 1.368 62.651 61.300 -0.029 0.000 1.334 292 I CB 0.044 38.012 38.000 -0.052 0.000 1.040 292 I HN 0.043 nan 8.210 nan 0.000 0.405 293 I N 0.326 120.882 120.570 -0.022 0.000 2.571 293 I HA 0.120 4.292 4.170 0.002 0.000 0.289 293 I C -0.744 175.398 176.117 0.042 0.000 1.115 293 I CA -0.569 60.649 61.300 -0.137 0.000 1.045 293 I CB 1.779 39.447 38.000 -0.553 0.000 1.238 293 I HN -0.033 nan 8.210 nan 0.000 0.424 294 N N 5.081 123.803 118.700 0.037 0.000 3.245 294 N HA 0.115 4.857 4.740 0.002 0.000 0.296 294 N C -1.201 174.383 175.510 0.123 0.000 1.254 294 N CA 0.312 53.423 53.050 0.103 0.000 1.190 294 N CB 0.049 38.582 38.487 0.076 0.000 1.460 294 N HN 0.479 nan 8.380 nan 0.000 0.538 295 D N 0.218 120.720 120.400 0.170 0.000 2.613 295 D HA 0.210 4.852 4.640 0.002 0.000 0.230 295 D C 0.463 176.938 176.300 0.291 0.000 1.365 295 D CA -0.446 53.696 54.000 0.237 0.000 0.976 295 D CB 1.458 42.456 40.800 0.330 0.000 1.415 295 D HN 0.220 nan 8.370 nan 0.000 0.589 296 A N 3.915 126.865 122.820 0.218 0.000 2.032 296 A HA -0.199 4.122 4.320 0.002 0.000 0.221 296 A C 1.906 179.618 177.584 0.212 0.000 1.165 296 A CA 1.313 53.478 52.037 0.214 0.000 0.645 296 A CB -0.141 18.971 19.000 0.187 0.000 0.807 296 A HN 0.601 nan 8.150 nan 0.000 0.453 297 R N -1.570 119.018 120.500 0.146 0.000 2.152 297 R HA -0.075 4.266 4.340 0.002 0.000 0.232 297 R C 1.048 177.274 176.300 -0.122 0.000 1.117 297 R CA 1.388 57.473 56.100 -0.025 0.000 0.981 297 R CB -0.431 29.769 30.300 -0.166 0.000 0.870 297 R HN 0.591 nan 8.270 nan 0.000 0.451 298 F N -1.464 118.425 119.950 -0.101 0.000 2.811 298 F HA 0.112 4.640 4.527 0.002 0.000 0.301 298 F C -0.054 175.439 175.800 -0.513 0.000 1.151 298 F CA 0.062 57.867 58.000 -0.326 0.000 1.412 298 F CB 0.169 38.888 39.000 -0.469 0.000 1.113 298 F HN -0.119 nan 8.300 nan 0.000 0.579 299 Y N -0.430 119.868 120.300 -0.004 0.000 2.377 299 Y HA 0.551 5.102 4.550 0.002 0.000 0.339 299 Y C -0.034 175.868 175.900 0.003 0.000 1.011 299 Y CA -2.022 56.062 58.100 -0.025 0.000 1.093 299 Y CB 1.491 39.914 38.460 -0.061 0.000 1.201 299 Y HN -0.290 nan 8.280 nan 0.000 0.455 300 V N -0.448 119.544 119.914 0.130 0.000 2.735 300 V HA 0.513 4.634 4.120 0.002 0.000 0.310 300 V C -0.213 176.024 176.094 0.238 0.000 1.061 300 V CA -0.813 61.568 62.300 0.136 0.000 0.913 300 V CB 2.162 34.024 31.823 0.066 0.000 1.005 300 V HN 0.886 nan 8.190 nan 0.000 0.428 301 N N 2.330 121.181 118.700 0.252 0.000 2.415 301 N HA 0.087 4.828 4.740 0.002 0.000 0.174 301 N C -0.006 175.663 175.510 0.265 0.000 1.048 301 N CA 1.057 54.262 53.050 0.259 0.000 0.895 301 N CB 0.424 39.004 38.487 0.154 0.000 1.036 301 N HN 0.987 nan 8.380 nan 0.000 0.449 302 N N -1.202 117.632 118.700 0.222 0.000 3.277 302 N HA 0.121 4.862 4.740 0.002 0.000 0.278 302 N C 0.256 175.748 175.510 -0.029 0.000 1.544 302 N CA -0.697 52.297 53.050 -0.094 0.000 0.869 302 N CB 1.227 39.662 38.487 -0.087 0.000 1.584 302 N HN -0.321 nan 8.380 nan 0.000 0.564 303 R N -0.513 119.862 120.500 -0.207 0.000 2.083 303 R HA -0.105 4.236 4.340 0.002 0.000 0.237 303 R C 1.662 177.980 176.300 0.031 0.000 1.137 303 R CA 2.130 58.199 56.100 -0.052 0.000 0.951 303 R CB -0.848 29.399 30.300 -0.088 0.000 0.851 303 R HN 0.670 nan 8.270 nan 0.000 0.434 304 A N 1.161 123.987 122.820 0.011 0.000 1.892 304 A HA -0.238 4.083 4.320 0.002 0.000 0.218 304 A C 1.954 179.562 177.584 0.040 0.000 1.188 304 A CA 1.947 53.998 52.037 0.023 0.000 0.631 304 A CB -0.583 18.427 19.000 0.017 0.000 0.822 304 A HN 0.568 nan 8.150 nan 0.000 0.447 305 E N -0.600 119.637 120.200 0.063 0.000 2.106 305 E HA -0.122 4.229 4.350 0.002 0.000 0.192 305 E C 1.994 178.631 176.600 0.061 0.000 0.984 305 E CA 0.753 57.193 56.400 0.067 0.000 0.806 305 E CB -0.223 29.534 29.700 0.095 0.000 0.750 305 E HN 0.553 nan 8.360 nan 0.000 0.458 306 L N 1.228 122.514 121.223 0.105 0.000 2.046 306 L HA -0.176 4.165 4.340 0.002 0.000 0.208 306 L C 2.161 179.038 176.870 0.012 0.000 1.077 306 L CA 1.505 56.386 54.840 0.067 0.000 0.747 306 L CB -0.392 41.765 42.059 0.165 0.000 0.896 306 L HN 0.187 nan 8.230 nan 0.000 0.432 307 I N 0.190 120.773 120.570 0.021 0.000 2.127 307 I HA -0.336 3.836 4.170 0.002 0.000 0.241 307 I C 2.207 178.308 176.117 -0.026 0.000 1.075 307 I CA 1.579 62.875 61.300 -0.006 0.000 1.334 307 I CB -0.417 37.586 38.000 0.006 0.000 1.040 307 I HN 0.251 nan 8.210 nan 0.000 0.405 308 D N 0.284 120.676 120.400 -0.013 0.000 2.117 308 D HA -0.194 4.447 4.640 0.002 0.000 0.197 308 D C 2.243 178.513 176.300 -0.049 0.000 0.987 308 D CA 1.093 55.081 54.000 -0.022 0.000 0.829 308 D CB -0.201 40.598 40.800 -0.002 0.000 0.961 308 D HN 0.063 nan 8.370 nan 0.000 0.460 309 R N 0.531 121.002 120.500 -0.049 0.000 2.075 309 R HA -0.052 4.289 4.340 0.002 0.000 0.232 309 R C 2.163 178.394 176.300 -0.115 0.000 1.126 309 R CA 0.737 56.789 56.100 -0.081 0.000 0.963 309 R CB -0.731 29.521 30.300 -0.080 0.000 0.858 309 R HN 0.030 nan 8.270 nan 0.000 0.435 310 V N 1.036 120.884 119.914 -0.110 0.000 2.343 310 V HA -0.257 3.864 4.120 0.002 0.000 0.247 310 V C 1.655 177.635 176.094 -0.189 0.000 1.051 310 V CA 2.287 64.507 62.300 -0.133 0.000 1.036 310 V CB -0.670 31.089 31.823 -0.107 0.000 0.654 310 V HN 0.462 nan 8.190 nan 0.000 0.451 311 N N -0.423 118.155 118.700 -0.204 0.000 2.142 311 N HA -0.166 4.575 4.740 0.002 0.000 0.186 311 N C 1.895 177.150 175.510 -0.426 0.000 1.023 311 N CA 1.027 53.853 53.050 -0.373 0.000 0.852 311 N CB -0.100 38.249 38.487 -0.229 0.000 0.998 311 N HN 0.400 nan 8.380 nan 0.000 0.424 312 E N 0.795 120.877 120.200 -0.198 0.000 2.058 312 E HA -0.147 4.205 4.350 0.002 0.000 0.194 312 E C 1.948 178.471 176.600 -0.129 0.000 0.997 312 E CA 0.825 57.156 56.400 -0.116 0.000 0.801 312 E CB -0.252 29.399 29.700 -0.081 0.000 0.746 312 E HN 0.247 nan 8.360 nan 0.000 0.450 313 L N 1.116 122.244 121.223 -0.157 0.000 2.046 313 L HA -0.144 4.197 4.340 0.002 0.000 0.208 313 L C 2.164 178.957 176.870 -0.128 0.000 1.077 313 L CA 1.632 56.389 54.840 -0.139 0.000 0.747 313 L CB -0.638 41.332 42.059 -0.149 0.000 0.896 313 L HN 0.032 nan 8.230 nan 0.000 0.432 314 K N -1.442 118.838 120.400 -0.200 0.000 2.148 314 K HA -0.120 4.201 4.320 0.002 0.000 0.204 314 K C 1.731 178.306 176.600 -0.042 0.000 1.050 314 K CA 1.262 57.447 56.287 -0.170 0.000 0.942 314 K CB -0.166 32.167 32.500 -0.277 0.000 0.724 314 K HN 0.533 nan 8.250 nan 0.000 0.446 315 H N -1.764 117.285 119.070 -0.035 0.000 2.553 315 H HA 0.152 4.709 4.556 0.002 0.000 0.265 315 H C -0.018 175.292 175.328 -0.030 0.000 0.964 315 H CA -0.303 55.727 56.048 -0.029 0.000 1.156 315 H CB 0.828 30.574 29.762 -0.025 0.000 1.411 315 H HN -0.111 nan 8.280 nan 0.000 0.558 316 S N 0.596 116.330 115.700 0.057 0.000 2.664 316 S HA 0.042 4.513 4.470 0.002 0.000 0.262 316 S C 0.059 174.652 174.600 -0.010 0.000 1.229 316 S CA -0.719 57.492 58.200 0.019 0.000 1.151 316 S CB 0.756 63.958 63.200 0.003 0.000 1.054 316 S HN 0.213 nan 8.310 nan 0.000 0.483 317 D N 3.184 123.581 120.400 -0.004 0.000 2.218 317 D HA -0.077 4.564 4.640 0.002 0.000 0.204 317 D C 1.684 177.972 176.300 -0.021 0.000 0.976 317 D CA 1.108 55.099 54.000 -0.015 0.000 0.853 317 D CB 0.276 41.072 40.800 -0.006 0.000 0.939 317 D HN 0.423 nan 8.370 nan 0.000 0.481 318 V N 0.449 120.353 119.914 -0.017 0.000 2.379 318 V HA -0.143 3.978 4.120 0.002 0.000 0.245 318 V C 2.499 178.574 176.094 -0.031 0.000 1.044 318 V CA 0.932 63.221 62.300 -0.018 0.000 1.036 318 V CB -0.289 31.527 31.823 -0.011 0.000 0.664 318 V HN 0.355 nan 8.190 nan 0.000 0.453 319 L N -0.163 121.034 121.223 -0.043 0.000 2.027 319 L HA -0.175 4.166 4.340 0.002 0.000 0.206 319 L C 2.756 179.568 176.870 -0.096 0.000 1.074 319 L CA 1.937 56.735 54.840 -0.069 0.000 0.745 319 L CB -0.439 41.573 42.059 -0.078 0.000 0.898 319 L HN 0.276 nan 8.230 nan 0.000 0.433 320 R N 0.193 120.639 120.500 -0.090 0.000 2.096 320 R HA -0.239 4.102 4.340 0.002 0.000 0.240 320 R C 2.308 178.558 176.300 -0.084 0.000 1.139 320 R CA 1.946 57.984 56.100 -0.102 0.000 0.952 320 R CB -0.073 30.179 30.300 -0.080 0.000 0.854 320 R HN 0.322 nan 8.270 nan 0.000 0.436 321 K N -0.075 120.294 120.400 -0.052 0.000 2.097 321 K HA -0.177 4.144 4.320 0.002 0.000 0.205 321 K C 2.068 178.651 176.600 -0.028 0.000 1.050 321 K CA 1.482 57.751 56.287 -0.032 0.000 0.938 321 K CB -0.057 32.434 32.500 -0.014 0.000 0.718 321 K HN 0.323 nan 8.250 nan 0.000 0.442 322 E N 0.877 121.057 120.200 -0.033 0.000 2.047 322 E HA -0.179 4.172 4.350 0.002 0.000 0.191 322 E C 2.005 178.596 176.600 -0.014 0.000 0.987 322 E CA 1.058 57.447 56.400 -0.018 0.000 0.799 322 E CB 0.060 29.747 29.700 -0.022 0.000 0.752 322 E HN 0.214 nan 8.360 nan 0.000 0.449 323 M N 0.419 119.975 119.600 -0.074 0.000 2.117 323 M HA -0.175 4.306 4.480 0.002 0.000 0.262 323 M C 2.443 178.764 176.300 0.035 0.000 1.065 323 M CA 1.230 56.482 55.300 -0.080 0.000 1.114 323 M CB -0.197 32.146 32.600 -0.428 0.000 1.361 323 M HN 0.214 nan 8.290 nan 0.000 0.408 324 L N -0.190 120.984 121.223 -0.082 0.000 2.042 324 L HA -0.238 4.103 4.340 0.002 0.000 0.210 324 L C 2.827 179.537 176.870 -0.266 0.000 1.076 324 L CA 1.760 56.469 54.840 -0.218 0.000 0.749 324 L CB -0.587 41.363 42.059 -0.181 0.000 0.893 324 L HN 0.439 nan 8.230 nan 0.000 0.432 325 S N -0.444 115.221 115.700 -0.059 0.000 2.402 325 S HA -0.130 4.342 4.470 0.002 0.000 0.229 325 S C 1.899 176.526 174.600 0.044 0.000 1.021 325 S CA 0.738 58.956 58.200 0.030 0.000 0.974 325 S CB -0.492 62.740 63.200 0.054 0.000 0.800 325 S HN 0.368 nan 8.310 nan 0.000 0.484 326 I N 2.534 123.138 120.570 0.057 0.000 2.202 326 I HA -0.232 3.940 4.170 0.002 0.000 0.242 326 I C 3.045 179.171 176.117 0.015 0.000 1.091 326 I CA 1.769 63.116 61.300 0.077 0.000 1.368 326 I CB -0.443 37.661 38.000 0.172 0.000 1.058 326 I HN 0.580 nan 8.210 nan 0.000 0.410 327 Q N 0.295 120.085 119.800 -0.017 0.000 2.167 327 Q HA -0.231 4.111 4.340 0.002 0.000 0.202 327 Q C 1.819 177.829 176.000 0.015 0.000 0.970 327 Q CA 1.691 57.428 55.803 -0.110 0.000 0.855 327 Q CB -0.606 28.061 28.738 -0.119 0.000 0.911 327 Q HN 0.596 nan 8.270 nan 0.000 0.438 328 H N 0.110 119.209 119.070 0.048 0.000 2.462 328 H HA -0.046 4.511 4.556 0.002 0.000 0.292 328 H C 1.157 176.515 175.328 0.050 0.000 1.049 328 H CA 0.883 56.964 56.048 0.054 0.000 1.334 328 H CB 0.268 30.058 29.762 0.046 0.000 1.404 328 H HN 0.444 nan 8.280 nan 0.000 0.544 329 D N 0.446 120.938 120.400 0.153 0.000 2.117 329 D HA -0.105 4.537 4.640 0.002 0.000 0.198 329 D C 1.945 178.292 176.300 0.078 0.000 0.982 329 D CA 0.818 54.876 54.000 0.096 0.000 0.828 329 D CB 0.098 40.938 40.800 0.068 0.000 0.967 329 D HN 0.266 nan 8.370 nan 0.000 0.464 330 I N 0.131 120.738 120.570 0.061 0.000 2.226 330 I HA -0.196 3.975 4.170 0.002 0.000 0.245 330 I C 2.139 178.333 176.117 0.129 0.000 1.100 330 I CA 0.370 61.708 61.300 0.062 0.000 1.374 330 I CB -0.134 37.863 38.000 -0.005 0.000 1.057 330 I HN 0.162 nan 8.210 nan 0.000 0.413 331 L N 1.153 122.475 121.223 0.166 0.000 2.046 331 L HA -0.216 4.126 4.340 0.002 0.000 0.208 331 L C 2.150 179.057 176.870 0.063 0.000 1.077 331 L CA 1.946 56.906 54.840 0.199 0.000 0.747 331 L CB -0.918 41.291 42.059 0.251 0.000 0.896 331 L HN 0.222 nan 8.230 nan 0.000 0.432 332 N N -0.132 118.611 118.700 0.072 0.000 2.188 332 N HA -0.169 4.572 4.740 0.002 0.000 0.184 332 N C 1.759 177.277 175.510 0.013 0.000 1.018 332 N CA 1.304 54.374 53.050 0.033 0.000 0.858 332 N CB -0.148 38.368 38.487 0.049 0.000 0.989 332 N HN 0.470 nan 8.380 nan 0.000 0.426 333 K N 0.238 120.656 120.400 0.030 0.000 2.057 333 K HA -0.030 4.291 4.320 0.002 0.000 0.207 333 K C 1.961 178.566 176.600 0.007 0.000 1.049 333 K CA 1.235 57.537 56.287 0.025 0.000 0.931 333 K CB -0.187 32.337 32.500 0.039 0.000 0.714 333 K HN 0.142 nan 8.250 nan 0.000 0.440 334 T N 1.097 115.644 114.554 -0.012 0.000 2.708 334 T HA -0.129 4.222 4.350 0.002 0.000 0.266 334 T C 1.772 176.400 174.700 -0.120 0.000 1.037 334 T CA 1.268 63.319 62.100 -0.083 0.000 1.146 334 T CB -0.130 68.628 68.868 -0.183 0.000 0.865 334 T HN 0.257 nan 8.240 nan 0.000 0.435 335 R N 1.012 121.413 120.500 -0.165 0.000 2.189 335 R HA 0.132 4.473 4.340 0.002 0.000 0.223 335 R C 2.654 178.954 176.300 -0.001 0.000 1.092 335 R CA 0.910 56.939 56.100 -0.119 0.000 0.989 335 R CB -0.324 29.869 30.300 -0.178 0.000 0.876 335 R HN 0.332 nan 8.270 nan 0.000 0.457 336 A N 1.481 124.297 122.820 -0.006 0.000 2.067 336 A HA -0.115 4.206 4.320 0.002 0.000 0.219 336 A C 1.313 178.905 177.584 0.013 0.000 1.158 336 A CA 1.045 53.086 52.037 0.007 0.000 0.661 336 A CB -0.024 18.983 19.000 0.012 0.000 0.801 336 A HN 0.172 nan 8.150 nan 0.000 0.452 337 K N -0.202 120.210 120.400 0.020 0.000 2.577 337 K HA 0.120 4.441 4.320 0.002 0.000 0.210 337 K C 1.225 177.825 176.600 0.001 0.000 1.048 337 K CA -0.114 56.191 56.287 0.029 0.000 1.188 337 K CB 0.275 32.806 32.500 0.053 0.000 0.910 337 K HN 0.439 nan 8.250 nan 0.000 0.483 338 K N 1.634 121.988 120.400 -0.076 0.000 2.074 338 K HA -0.209 4.113 4.320 0.002 0.000 0.209 338 K C 1.983 178.542 176.600 -0.068 0.000 1.048 338 K CA 1.536 57.654 56.287 -0.281 0.000 0.926 338 K CB -0.054 32.316 32.500 -0.217 0.000 0.713 338 K HN 0.230 nan 8.250 nan 0.000 0.444 339 A N 1.252 124.067 122.820 -0.008 0.000 1.883 339 A HA -0.218 4.103 4.320 0.002 0.000 0.217 339 A C 1.840 179.459 177.584 0.058 0.000 1.186 339 A CA 2.019 54.071 52.037 0.025 0.000 0.624 339 A CB -0.527 18.484 19.000 0.017 0.000 0.822 339 A HN 0.487 nan 8.150 nan 0.000 0.444 340 E N -1.750 118.494 120.200 0.073 0.000 2.150 340 E HA -0.177 4.174 4.350 0.002 0.000 0.193 340 E C 1.592 178.287 176.600 0.158 0.000 0.985 340 E CA 1.137 57.593 56.400 0.094 0.000 0.814 340 E CB -0.251 29.502 29.700 0.088 0.000 0.752 340 E HN 0.855 nan 8.360 nan 0.000 0.466 341 W N 1.784 123.071 121.300 -0.022 0.000 2.381 341 W HA -0.161 4.500 4.660 0.002 0.000 0.301 341 W C 1.897 178.517 176.519 0.168 0.000 1.205 341 W CA 1.503 58.876 57.345 0.048 0.000 1.285 341 W CB -0.033 29.330 29.460 -0.162 0.000 1.133 341 W HN 0.002 nan 8.180 nan 0.000 0.521 342 Q N -0.142 119.764 119.800 0.177 0.000 2.050 342 Q HA -0.234 4.107 4.340 0.002 0.000 0.202 342 Q C 1.793 177.771 176.000 -0.036 0.000 0.980 342 Q CA 1.877 57.692 55.803 0.021 0.000 0.840 342 Q CB -0.514 28.268 28.738 0.074 0.000 0.898 342 Q HN 0.225 nan 8.270 nan 0.000 0.424 343 D N 0.314 120.712 120.400 -0.003 0.000 2.144 343 D HA -0.125 4.517 4.640 0.002 0.000 0.199 343 D C 1.748 178.005 176.300 -0.073 0.000 0.984 343 D CA 1.287 55.267 54.000 -0.032 0.000 0.834 343 D CB -0.165 40.632 40.800 -0.006 0.000 0.955 343 D HN 0.262 nan 8.370 nan 0.000 0.465 344 A N 0.377 123.183 122.820 -0.024 0.000 1.933 344 A HA -0.161 4.160 4.320 0.002 0.000 0.218 344 A C 2.080 179.480 177.584 -0.307 0.000 1.175 344 A CA 0.869 52.894 52.037 -0.020 0.000 0.628 344 A CB -0.913 18.210 19.000 0.205 0.000 0.814 344 A HN 0.230 nan 8.150 nan 0.000 0.444 345 F N 0.943 120.464 119.950 -0.714 0.000 2.075 345 F HA -0.166 4.362 4.527 0.002 0.000 0.297 345 F C 2.168 177.548 175.800 -0.699 0.000 1.113 345 F CA 2.201 59.444 58.000 -1.260 0.000 1.218 345 F CB -0.242 38.000 39.000 -1.263 0.000 0.984 345 F HN 0.131 nan 8.300 nan 0.000 0.472 346 K N 0.240 120.366 120.400 -0.456 0.000 2.063 346 K HA -0.216 4.106 4.320 0.002 0.000 0.208 346 K C 2.089 178.436 176.600 -0.421 0.000 1.048 346 K CA 1.924 57.969 56.287 -0.402 0.000 0.928 346 K CB -0.288 32.101 32.500 -0.185 0.000 0.713 346 K HN 0.273 nan 8.250 nan 0.000 0.442 347 K N 0.451 120.656 120.400 -0.325 0.000 2.097 347 K HA -0.112 4.209 4.320 0.002 0.000 0.206 347 K C 2.182 178.600 176.600 -0.304 0.000 1.049 347 K CA 1.199 57.339 56.287 -0.245 0.000 0.933 347 K CB -0.134 32.274 32.500 -0.152 0.000 0.717 347 K HN 0.154 nan 8.250 nan 0.000 0.442 348 A N 1.710 124.257 122.820 -0.457 0.000 2.019 348 A HA -0.099 4.222 4.320 0.002 0.000 0.219 348 A C 1.852 179.137 177.584 -0.498 0.000 1.164 348 A CA 1.104 52.871 52.037 -0.450 0.000 0.644 348 A CB -0.616 18.009 19.000 -0.624 0.000 0.805 348 A HN 0.482 nan 8.150 nan 0.000 0.449 349 I N -4.957 115.156 120.570 -0.761 0.000 3.874 349 I HA 0.236 4.407 4.170 0.002 0.000 0.331 349 I C -0.831 174.886 176.117 -0.666 0.000 1.489 349 I CA -0.204 60.499 61.300 -0.994 0.000 1.187 349 I CB -0.182 37.113 38.000 -1.174 0.000 1.150 349 I HN -0.015 nan 8.210 nan 0.000 0.412 350 D N 1.455 121.658 120.400 -0.327 0.000 2.772 350 D HA -0.162 4.480 4.640 0.002 0.000 0.233 350 D C -0.087 176.120 176.300 -0.154 0.000 1.143 350 D CA 0.865 54.775 54.000 -0.152 0.000 0.700 350 D CB -1.198 39.603 40.800 0.001 0.000 1.076 350 D HN 0.499 nan 8.370 nan 0.000 0.430 351 L N 0.000 121.102 121.223 -0.202 0.000 2.949 351 L HA 0.000 4.341 4.340 0.002 0.000 0.249 351 L CA 0.000 54.751 54.840 -0.148 0.000 0.813 351 L CB 0.000 41.958 42.059 -0.169 0.000 0.961 351 L HN 0.000 nan 8.230 nan 0.000 0.502