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 1gpw_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRIGIISVGP GNIMNLYRGV KRASENFEDV SIELVESPRN DLYDLLFIPG DATA SEQUENCE VGHFGEGMRR LRENDLIDFV RKHVEDERYV VGVCLGMQLL FEESEEAPGV DATA SEQUENCE KGLSLIEGNV VKLRSRRLPH MGWNEVIFKD TFPNGYYYFV HTYRAVCEEE DATA SEQUENCE HVLGTTEYDG EIFPSAVRKG RILGFQFHPE KSSKIGRKLL EKVIECSLSR DATA SEQUENCE R 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 0.000 176.353 176.300 0.088 0.000 1.140 1 M CA 0.000 55.337 55.300 0.062 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 R N 4.358 124.931 120.500 0.122 0.000 2.229 2 R HA 0.801 5.141 4.340 -0.001 0.000 0.332 2 R C -1.335 175.156 176.300 0.319 0.000 0.989 2 R CA -0.244 55.980 56.100 0.208 0.000 0.842 2 R CB 0.782 31.178 30.300 0.160 0.000 1.119 2 R HN 0.700 nan 8.270 nan 0.000 0.456 3 I N 3.235 123.990 120.570 0.307 0.000 2.465 3 I HA 0.444 4.613 4.170 -0.001 0.000 0.291 3 I C 0.341 176.461 176.117 0.005 0.000 1.014 3 I CA -0.936 60.489 61.300 0.210 0.000 1.093 3 I CB 2.293 40.372 38.000 0.131 0.000 1.267 3 I HN 0.699 nan 8.210 nan 0.000 0.431 4 G N 6.378 114.962 108.800 -0.360 0.000 2.448 4 G HA2 0.827 4.786 3.960 -0.001 0.000 0.324 4 G HA3 0.827 4.786 3.960 -0.001 0.000 0.324 4 G C -0.989 173.780 174.900 -0.217 0.000 1.203 4 G CA -0.469 44.149 45.100 -0.803 0.000 0.954 4 G HN 0.496 nan 8.290 nan 0.000 0.480 5 I N 2.077 122.561 120.570 -0.143 0.000 2.497 5 I HA 0.185 4.354 4.170 -0.001 0.000 0.284 5 I C -0.740 175.359 176.117 -0.031 0.000 1.060 5 I CA -0.736 60.553 61.300 -0.019 0.000 1.071 5 I CB 2.003 39.983 38.000 -0.032 0.000 1.216 5 I HN 0.194 nan 8.210 nan 0.000 0.442 6 I N 5.012 125.579 120.570 -0.005 0.000 2.742 6 I HA -0.090 4.080 4.170 -0.001 0.000 0.287 6 I C 1.528 177.636 176.117 -0.015 0.000 1.186 6 I CA 0.811 62.108 61.300 -0.005 0.000 1.417 6 I CB 0.825 38.832 38.000 0.012 0.000 1.377 6 I HN 0.665 nan 8.210 nan 0.000 0.556 7 S N 4.014 119.696 115.700 -0.030 0.000 2.540 7 S HA 0.080 4.550 4.470 -0.001 0.000 0.218 7 S C 1.434 176.011 174.600 -0.038 0.000 0.977 7 S CA -0.155 58.020 58.200 -0.043 0.000 0.918 7 S CB -0.052 63.107 63.200 -0.068 0.000 0.806 7 S HN 0.372 nan 8.310 nan 0.000 0.496 8 V N 2.373 122.269 119.914 -0.029 0.000 2.244 8 V HA 0.088 4.207 4.120 -0.001 0.000 0.244 8 V C 2.073 178.153 176.094 -0.024 0.000 1.042 8 V CA 1.220 63.503 62.300 -0.028 0.000 1.006 8 V CB -1.798 30.011 31.823 -0.024 0.000 0.641 8 V HN 0.656 nan 8.190 nan 0.000 0.446 9 G N 2.763 111.551 108.800 -0.020 0.000 2.497 9 G HA2 -0.003 3.956 3.960 -0.001 0.000 0.228 9 G HA3 -0.003 3.956 3.960 -0.001 0.000 0.228 9 G C -1.996 172.899 174.900 -0.009 0.000 1.190 9 G CA -0.219 44.871 45.100 -0.016 0.000 0.857 9 G HN 0.413 nan 8.290 nan 0.000 0.526 10 P HA 0.423 nan 4.420 nan 0.000 0.272 10 P C 0.623 177.935 177.300 0.019 0.000 1.230 10 P CA 1.108 64.214 63.100 0.009 0.000 0.788 10 P CB 0.872 32.584 31.700 0.020 0.000 0.949 11 G N 1.098 109.909 108.800 0.019 0.000 2.707 11 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.686 11 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.686 11 G C -0.656 174.245 174.900 0.001 0.000 1.315 11 G CA -0.761 44.353 45.100 0.023 0.000 0.832 11 G HN 0.795 nan 8.290 nan 0.000 0.573 12 N N 0.101 118.795 118.700 -0.011 0.000 2.420 12 N HA 0.304 5.043 4.740 -0.001 0.000 0.262 12 N C 1.352 176.833 175.510 -0.048 0.000 1.144 12 N CA 0.296 53.325 53.050 -0.035 0.000 0.952 12 N CB 0.677 39.135 38.487 -0.049 0.000 1.081 12 N HN 1.085 nan 8.380 nan 0.000 0.480 13 I N 1.607 122.152 120.570 -0.042 0.000 4.139 13 I HA 0.198 4.368 4.170 -0.001 0.000 0.335 13 I C 1.287 177.384 176.117 -0.034 0.000 1.327 13 I CA 0.239 61.515 61.300 -0.040 0.000 1.112 13 I CB 0.157 38.138 38.000 -0.032 0.000 1.058 13 I HN 0.296 nan 8.210 nan 0.000 0.396 14 M N 0.924 120.503 119.600 -0.035 0.000 2.506 14 M HA 0.093 4.572 4.480 -0.001 0.000 0.260 14 M C 1.388 177.707 176.300 0.031 0.000 1.104 14 M CA 0.688 55.989 55.300 0.002 0.000 1.112 14 M CB -1.109 31.469 32.600 -0.036 0.000 1.401 14 M HN 0.378 nan 8.290 nan 0.000 0.473 15 N N 0.951 119.632 118.700 -0.032 0.000 2.142 15 N HA -0.123 4.616 4.740 -0.001 0.000 0.186 15 N C 1.774 177.244 175.510 -0.067 0.000 1.023 15 N CA 1.006 54.024 53.050 -0.052 0.000 0.852 15 N CB -0.357 38.068 38.487 -0.104 0.000 0.998 15 N HN 0.242 nan 8.380 nan 0.000 0.424 16 L N 0.635 121.804 121.223 -0.090 0.000 2.046 16 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 16 L C 2.215 178.978 176.870 -0.178 0.000 1.077 16 L CA 1.443 56.193 54.840 -0.150 0.000 0.747 16 L CB -1.053 40.906 42.059 -0.167 0.000 0.896 16 L HN 0.141 nan 8.230 nan 0.000 0.432 17 Y N 0.635 120.816 120.300 -0.198 0.000 2.081 17 Y HA -0.319 4.231 4.550 -0.000 0.000 0.280 17 Y C 2.686 178.498 175.900 -0.147 0.000 1.163 17 Y CA 2.277 60.268 58.100 -0.182 0.000 1.135 17 Y CB -0.270 38.113 38.460 -0.127 0.000 0.970 17 Y HN 0.150 nan 8.280 nan 0.000 0.498 18 R N -0.382 120.054 120.500 -0.108 0.000 2.092 18 R HA -0.083 4.256 4.340 -0.001 0.000 0.231 18 R C 2.603 178.788 176.300 -0.192 0.000 1.119 18 R CA 1.078 57.081 56.100 -0.160 0.000 0.970 18 R CB -0.848 29.451 30.300 -0.001 0.000 0.864 18 R HN 0.544 nan 8.270 nan 0.000 0.440 19 G N 0.286 108.988 108.800 -0.164 0.000 2.402 19 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.216 19 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.216 19 G C 1.433 176.217 174.900 -0.194 0.000 1.162 19 G CA 0.551 45.565 45.100 -0.143 0.000 0.777 19 G HN 0.121 nan 8.290 nan 0.000 0.539 20 V N 0.621 120.353 119.914 -0.302 0.000 2.427 20 V HA -0.127 3.993 4.120 -0.001 0.000 0.248 20 V C 2.659 178.583 176.094 -0.283 0.000 1.051 20 V CA 2.213 64.309 62.300 -0.340 0.000 1.048 20 V CB -0.315 31.201 31.823 -0.511 0.000 0.666 20 V HN 0.410 nan 8.190 nan 0.000 0.456 21 K N 0.025 120.211 120.400 -0.356 0.000 2.025 21 K HA -0.147 4.172 4.320 -0.001 0.000 0.207 21 K C 2.428 178.940 176.600 -0.145 0.000 1.049 21 K CA 1.253 57.371 56.287 -0.282 0.000 0.933 21 K CB -0.129 32.143 32.500 -0.381 0.000 0.714 21 K HN 0.298 nan 8.250 nan 0.000 0.438 22 R N -0.149 120.275 120.500 -0.126 0.000 2.117 22 R HA -0.143 4.197 4.340 -0.001 0.000 0.243 22 R C 2.201 178.491 176.300 -0.016 0.000 1.143 22 R CA 1.411 57.477 56.100 -0.057 0.000 0.968 22 R CB -0.300 29.971 30.300 -0.047 0.000 0.863 22 R HN 0.250 nan 8.270 nan 0.000 0.444 23 A N 0.582 123.382 122.820 -0.033 0.000 2.119 23 A HA -0.071 4.249 4.320 -0.001 0.000 0.216 23 A C 1.991 179.617 177.584 0.069 0.000 1.152 23 A CA 1.285 53.334 52.037 0.020 0.000 0.708 23 A CB -0.086 18.902 19.000 -0.019 0.000 0.805 23 A HN 0.397 nan 8.150 nan 0.000 0.460 24 S N -0.769 114.935 115.700 0.007 0.000 2.548 24 S HA 0.046 4.516 4.470 -0.001 0.000 0.215 24 S C 1.259 175.998 174.600 0.232 0.000 0.976 24 S CA 0.546 58.780 58.200 0.057 0.000 0.908 24 S CB -0.114 63.042 63.200 -0.073 0.000 0.781 24 S HN 0.603 nan 8.310 nan 0.000 0.519 25 E N 2.599 122.882 120.200 0.139 0.000 2.095 25 E HA -0.221 4.129 4.350 -0.001 0.000 0.212 25 E C 0.999 177.664 176.600 0.109 0.000 1.044 25 E CA 1.672 58.130 56.400 0.096 0.000 0.857 25 E CB -0.319 29.414 29.700 0.054 0.000 0.764 25 E HN 0.563 nan 8.360 nan 0.000 0.462 26 N N -0.150 118.616 118.700 0.110 0.000 2.515 26 N HA 0.006 4.745 4.740 -0.001 0.000 0.191 26 N C -0.328 175.062 175.510 -0.200 0.000 1.182 26 N CA 0.545 53.557 53.050 -0.063 0.000 0.879 26 N CB 0.097 38.482 38.487 -0.170 0.000 0.984 26 N HN -0.008 nan 8.380 nan 0.000 0.453 27 F N 0.946 120.892 119.950 -0.007 0.000 2.457 27 F HA 0.360 4.887 4.527 -0.001 0.000 0.330 27 F C 1.019 176.819 175.800 0.000 0.000 1.069 27 F CA -0.856 57.142 58.000 -0.003 0.000 1.009 27 F CB 1.082 40.081 39.000 -0.002 0.000 1.276 27 F HN -0.238 nan 8.300 nan 0.000 0.492 28 E N -0.101 120.214 120.200 0.192 0.000 2.235 28 E HA 0.221 4.571 4.350 -0.001 0.000 0.265 28 E C -1.089 175.574 176.600 0.106 0.000 0.940 28 E CA -0.586 55.880 56.400 0.109 0.000 0.819 28 E CB 1.289 31.026 29.700 0.061 0.000 1.206 28 E HN 0.559 nan 8.360 nan 0.000 0.409 29 D N -0.331 120.114 120.400 0.074 0.000 2.811 29 D HA -0.145 4.494 4.640 -0.001 0.000 0.231 29 D C -0.351 175.992 176.300 0.071 0.000 1.157 29 D CA 0.564 54.602 54.000 0.064 0.000 0.716 29 D CB -1.956 38.879 40.800 0.059 0.000 1.077 29 D HN 0.061 nan 8.370 nan 0.000 0.428 30 V N 0.393 120.352 119.914 0.076 0.000 2.455 30 V HA 0.305 4.425 4.120 -0.001 0.000 0.273 30 V C 0.787 176.916 176.094 0.059 0.000 1.045 30 V CA -0.048 62.291 62.300 0.064 0.000 0.976 30 V CB 1.668 33.528 31.823 0.062 0.000 0.993 30 V HN 0.256 nan 8.190 nan 0.000 0.475 31 S N 6.612 122.355 115.700 0.073 0.000 2.640 31 S HA 0.655 5.125 4.470 -0.001 0.000 0.320 31 S C -0.712 173.958 174.600 0.118 0.000 1.097 31 S CA -0.596 57.662 58.200 0.096 0.000 1.092 31 S CB 0.295 63.564 63.200 0.115 0.000 0.988 31 S HN 0.547 nan 8.310 nan 0.000 0.470 32 I N 4.399 125.026 120.570 0.094 0.000 2.355 32 I HA 0.458 4.627 4.170 -0.001 0.000 0.288 32 I C -0.044 176.180 176.117 0.178 0.000 0.999 32 I CA -0.454 60.900 61.300 0.090 0.000 1.163 32 I CB 1.598 39.572 38.000 -0.043 0.000 1.316 32 I HN 0.531 nan 8.210 nan 0.000 0.454 33 E N 5.997 126.296 120.200 0.164 0.000 2.227 33 E HA 0.579 4.928 4.350 -0.001 0.000 0.268 33 E C -1.144 175.495 176.600 0.065 0.000 0.907 33 E CA -0.898 55.596 56.400 0.156 0.000 0.786 33 E CB 2.861 32.709 29.700 0.246 0.000 1.191 33 E HN 0.446 nan 8.360 nan 0.000 0.411 34 L N 2.433 123.674 121.223 0.030 0.000 2.265 34 L HA 0.317 4.656 4.340 -0.001 0.000 0.288 34 L C -0.725 176.130 176.870 -0.024 0.000 1.058 34 L CA -0.802 54.016 54.840 -0.036 0.000 0.809 34 L CB 0.912 42.896 42.059 -0.124 0.000 1.179 34 L HN 0.223 nan 8.230 nan 0.000 0.429 35 V N 3.633 123.524 119.914 -0.039 0.000 2.370 35 V HA 0.213 4.332 4.120 -0.001 0.000 0.279 35 V C 0.542 176.620 176.094 -0.027 0.000 1.029 35 V CA -0.302 61.988 62.300 -0.017 0.000 0.870 35 V CB 1.348 33.166 31.823 -0.009 0.000 0.984 35 V HN 0.827 nan 8.190 nan 0.000 0.451 36 E N 2.317 122.495 120.200 -0.038 0.000 2.572 36 E HA 0.211 4.560 4.350 -0.001 0.000 0.220 36 E C 0.229 176.792 176.600 -0.061 0.000 0.945 36 E CA 0.244 56.618 56.400 -0.044 0.000 1.070 36 E CB 1.237 30.911 29.700 -0.043 0.000 1.090 36 E HN 0.800 nan 8.360 nan 0.000 0.506 37 S N 0.072 115.711 115.700 -0.102 0.000 2.595 37 S HA 0.395 4.865 4.470 -0.001 0.000 0.270 37 S C -3.103 171.297 174.600 -0.333 0.000 1.145 37 S CA -1.513 56.594 58.200 -0.154 0.000 0.825 37 S CB 1.360 64.495 63.200 -0.108 0.000 1.107 37 S HN -0.272 nan 8.310 nan 0.000 0.461 38 P HA 0.212 nan 4.420 nan 0.000 0.266 38 P C -0.892 176.050 177.300 -0.597 0.000 1.186 38 P CA 0.034 62.621 63.100 -0.854 0.000 0.767 38 P CB 0.268 31.758 31.700 -0.349 0.000 0.820 39 R N 2.518 122.602 120.500 -0.693 0.000 2.561 39 R HA 0.206 4.546 4.340 -0.001 0.000 0.297 39 R C 1.148 177.463 176.300 0.025 0.000 0.969 39 R CA -0.721 55.273 56.100 -0.177 0.000 0.879 39 R CB 0.820 31.095 30.300 -0.042 0.000 1.178 39 R HN 0.492 nan 8.270 nan 0.000 0.445 40 N N 1.326 120.028 118.700 0.003 0.000 2.089 40 N HA -0.186 4.553 4.740 -0.001 0.000 0.198 40 N C -0.619 174.917 175.510 0.044 0.000 1.017 40 N CA 1.568 54.635 53.050 0.027 0.000 0.880 40 N CB 0.340 38.825 38.487 -0.003 0.000 1.042 40 N HN 0.520 nan 8.380 nan 0.000 0.446 41 D N 0.831 121.231 120.400 0.001 0.000 2.193 41 D HA 0.251 4.890 4.640 -0.001 0.000 0.244 41 D C 0.127 176.385 176.300 -0.071 0.000 1.064 41 D CA -0.381 53.588 54.000 -0.051 0.000 0.845 41 D CB 1.723 42.461 40.800 -0.102 0.000 1.148 41 D HN 0.121 nan 8.370 nan 0.000 0.464 42 L N 1.745 122.903 121.223 -0.108 0.000 2.467 42 L HA 0.119 4.459 4.340 -0.001 0.000 0.270 42 L C 0.304 177.152 176.870 -0.036 0.000 1.205 42 L CA -0.294 54.424 54.840 -0.203 0.000 0.828 42 L CB 0.038 41.737 42.059 -0.600 0.000 1.101 42 L HN 0.290 nan 8.230 nan 0.000 0.479 43 Y N -0.184 120.377 120.300 0.435 0.000 2.334 43 Y HA 0.071 4.620 4.550 -0.001 0.000 0.325 43 Y C 1.174 177.192 175.900 0.198 0.000 1.308 43 Y CA -0.403 57.857 58.100 0.267 0.000 1.389 43 Y CB 0.514 39.109 38.460 0.226 0.000 1.328 43 Y HN 0.531 nan 8.280 nan 0.000 0.532 44 D N -0.074 120.505 120.400 0.298 0.000 2.216 44 D HA 0.037 4.676 4.640 -0.001 0.000 0.208 44 D C -0.212 176.197 176.300 0.181 0.000 0.960 44 D CA 1.132 55.247 54.000 0.192 0.000 0.861 44 D CB 0.483 41.356 40.800 0.122 0.000 0.985 44 D HN 0.205 nan 8.370 nan 0.000 0.493 45 L N 1.371 122.690 121.223 0.161 0.000 2.404 45 L HA 0.328 4.668 4.340 -0.001 0.000 0.272 45 L C -1.723 175.142 176.870 -0.008 0.000 0.980 45 L CA -0.778 54.081 54.840 0.033 0.000 0.836 45 L CB 2.163 44.224 42.059 0.004 0.000 1.238 45 L HN -0.138 nan 8.230 nan 0.000 0.408 46 L N 4.781 125.906 121.223 -0.163 0.000 2.319 46 L HA 0.581 4.920 4.340 -0.001 0.000 0.281 46 L C -1.262 175.460 176.870 -0.248 0.000 1.005 46 L CA 0.094 54.801 54.840 -0.221 0.000 0.828 46 L CB 1.347 43.126 42.059 -0.468 0.000 1.227 46 L HN 0.253 nan 8.230 nan 0.000 0.415 47 F N 5.518 125.387 119.950 -0.135 0.000 2.399 47 F HA 0.546 5.073 4.527 -0.001 0.000 0.334 47 F C 0.297 176.047 175.800 -0.082 0.000 1.097 47 F CA -0.373 57.576 58.000 -0.085 0.000 1.076 47 F CB 1.295 40.254 39.000 -0.069 0.000 1.162 47 F HN 0.246 nan 8.300 nan 0.000 0.495 48 I N 5.342 125.978 120.570 0.110 0.000 2.537 48 I HA 0.250 4.419 4.170 -0.001 0.000 0.276 48 I C -2.366 173.793 176.117 0.068 0.000 1.063 48 I CA -1.704 59.624 61.300 0.047 0.000 1.144 48 I CB 1.028 39.020 38.000 -0.013 0.000 1.252 48 I HN 0.327 nan 8.210 nan 0.000 0.480 49 P HA 0.615 nan 4.420 nan 0.000 0.346 49 P C 0.015 177.342 177.300 0.045 0.000 1.306 49 P CA -0.253 62.886 63.100 0.066 0.000 0.778 49 P CB 1.436 33.163 31.700 0.045 0.000 1.710 50 G N -2.627 106.204 108.800 0.051 0.000 2.525 50 G HA2 0.217 4.176 3.960 -0.001 0.000 0.685 50 G HA3 0.217 4.176 3.960 -0.001 0.000 0.685 50 G C -1.890 173.065 174.900 0.091 0.000 1.285 50 G CA -0.616 44.513 45.100 0.049 0.000 0.849 50 G HN 0.425 nan 8.290 nan 0.000 0.653 51 V N 1.568 121.534 119.914 0.087 0.000 2.668 51 V HA 0.965 5.084 4.120 -0.001 0.000 0.304 51 V C 0.864 177.018 176.094 0.100 0.000 1.071 51 V CA 0.942 63.315 62.300 0.121 0.000 0.894 51 V CB 1.036 32.946 31.823 0.146 0.000 1.008 51 V HN 2.851 nan 8.190 nan 0.000 0.425 52 G N 3.029 111.896 108.800 0.111 0.000 2.260 52 G HA2 0.006 3.965 3.960 -0.001 0.000 0.250 52 G HA3 0.006 3.965 3.960 -0.001 0.000 0.250 52 G C -0.879 174.097 174.900 0.127 0.000 1.340 52 G CA -0.726 44.445 45.100 0.119 0.000 1.056 52 G HN 0.842 nan 8.290 nan 0.000 0.471 53 H N 0.614 119.711 119.070 0.045 0.000 2.929 53 H HA 0.267 4.823 4.556 -0.001 0.000 0.317 53 H C 1.326 176.685 175.328 0.051 0.000 1.031 53 H CA 0.571 56.642 56.048 0.039 0.000 1.466 53 H CB 0.641 30.422 29.762 0.031 0.000 1.482 53 H HN 0.442 nan 8.280 nan 0.000 0.561 54 F N 4.323 124.235 119.950 -0.063 0.000 2.202 54 F HA -0.124 4.403 4.527 -0.001 0.000 0.301 54 F C 2.049 177.939 175.800 0.150 0.000 1.082 54 F CA 1.656 59.652 58.000 -0.008 0.000 1.313 54 F CB -0.127 38.776 39.000 -0.162 0.000 1.024 54 F HN 0.661 nan 8.300 nan 0.000 0.495 55 G N 0.037 109.250 108.800 0.688 0.000 2.433 55 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.216 55 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.216 55 G C 0.906 175.841 174.900 0.060 0.000 1.186 55 G CA 0.312 45.609 45.100 0.330 0.000 0.779 55 G HN 0.242 nan 8.290 nan 0.000 0.543 56 E N -0.384 119.838 120.200 0.037 0.000 2.421 56 E HA 0.359 4.708 4.350 -0.001 0.000 0.253 56 E C 1.527 178.103 176.600 -0.039 0.000 1.277 56 E CA 0.585 56.970 56.400 -0.025 0.000 0.968 56 E CB 0.394 30.089 29.700 -0.008 0.000 1.040 56 E HN 0.299 nan 8.360 nan 0.000 0.512 57 G N 0.589 109.357 108.800 -0.052 0.000 3.548 57 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.224 57 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.224 57 G C 1.163 175.985 174.900 -0.129 0.000 1.351 57 G CA 0.758 45.808 45.100 -0.083 0.000 0.905 57 G HN 0.423 nan 8.290 nan 0.000 0.561 58 M N 0.573 120.056 119.600 -0.196 0.000 2.200 58 M HA 0.110 4.589 4.480 -0.001 0.000 0.265 58 M C 2.411 178.651 176.300 -0.100 0.000 1.066 58 M CA 1.872 57.050 55.300 -0.203 0.000 1.127 58 M CB -0.836 31.584 32.600 -0.300 0.000 1.379 58 M HN 0.559 nan 8.290 nan 0.000 0.420 59 R N 0.579 121.034 120.500 -0.075 0.000 2.062 59 R HA -0.104 4.235 4.340 -0.001 0.000 0.231 59 R C 2.132 178.408 176.300 -0.042 0.000 1.136 59 R CA 1.414 57.486 56.100 -0.046 0.000 0.948 59 R CB -0.089 30.185 30.300 -0.043 0.000 0.845 59 R HN 0.270 nan 8.270 nan 0.000 0.430 60 R N 0.311 120.784 120.500 -0.045 0.000 2.193 60 R HA -0.075 4.264 4.340 -0.001 0.000 0.229 60 R C 2.121 178.402 176.300 -0.032 0.000 1.110 60 R CA 0.933 57.012 56.100 -0.035 0.000 0.988 60 R CB -0.129 30.151 30.300 -0.034 0.000 0.871 60 R HN 0.351 nan 8.270 nan 0.000 0.458 61 L N -0.412 120.787 121.223 -0.040 0.000 2.375 61 L HA 0.025 4.365 4.340 -0.001 0.000 0.215 61 L C 2.285 179.146 176.870 -0.015 0.000 1.108 61 L CA 0.594 55.418 54.840 -0.027 0.000 0.830 61 L CB -0.096 41.939 42.059 -0.041 0.000 0.959 61 L HN 0.119 nan 8.230 nan 0.000 0.457 62 R N 0.250 120.737 120.500 -0.021 0.000 2.080 62 R HA -0.057 4.282 4.340 -0.001 0.000 0.222 62 R C 1.670 177.965 176.300 -0.008 0.000 1.107 62 R CA 0.777 56.871 56.100 -0.011 0.000 0.980 62 R CB -0.031 30.261 30.300 -0.013 0.000 0.879 62 R HN 0.305 nan 8.270 nan 0.000 0.439 63 E N 0.424 120.615 120.200 -0.014 0.000 2.478 63 E HA -0.041 4.309 4.350 -0.001 0.000 0.198 63 E C 0.798 177.389 176.600 -0.015 0.000 1.046 63 E CA 0.457 56.849 56.400 -0.014 0.000 0.870 63 E CB 0.154 29.843 29.700 -0.018 0.000 0.818 63 E HN 0.280 nan 8.360 nan 0.000 0.527 64 N N 0.548 119.240 118.700 -0.014 0.000 2.171 64 N HA -0.035 4.704 4.740 -0.001 0.000 0.212 64 N C -0.621 174.881 175.510 -0.014 0.000 1.184 64 N CA 0.142 53.180 53.050 -0.019 0.000 0.888 64 N CB 0.847 39.320 38.487 -0.023 0.000 1.038 64 N HN -0.020 nan 8.380 nan 0.000 0.517 65 D N 0.636 121.036 120.400 0.000 0.000 2.699 65 D HA -0.155 4.484 4.640 -0.001 0.000 0.239 65 D C 0.516 176.843 176.300 0.045 0.000 1.136 65 D CA 0.322 54.332 54.000 0.017 0.000 0.668 65 D CB -1.103 39.701 40.800 0.007 0.000 1.060 65 D HN 0.311 nan 8.370 nan 0.000 0.429 66 L N -0.230 121.029 121.223 0.060 0.000 2.556 66 L HA 0.236 4.576 4.340 -0.001 0.000 0.226 66 L C 2.420 179.388 176.870 0.164 0.000 1.089 66 L CA -0.256 54.665 54.840 0.134 0.000 0.864 66 L CB -0.080 42.040 42.059 0.101 0.000 1.067 66 L HN 0.275 nan 8.230 nan 0.000 0.477 67 I N 0.323 120.947 120.570 0.090 0.000 2.127 67 I HA -0.335 3.834 4.170 -0.001 0.000 0.241 67 I C 2.066 178.234 176.117 0.086 0.000 1.075 67 I CA 1.550 62.888 61.300 0.064 0.000 1.334 67 I CB -0.336 37.683 38.000 0.032 0.000 1.040 67 I HN 0.320 nan 8.210 nan 0.000 0.405 68 D N 0.386 120.847 120.400 0.102 0.000 2.144 68 D HA -0.200 4.439 4.640 -0.001 0.000 0.199 68 D C 1.975 178.368 176.300 0.156 0.000 0.984 68 D CA 1.357 55.419 54.000 0.103 0.000 0.834 68 D CB -0.181 40.676 40.800 0.095 0.000 0.955 68 D HN 0.214 nan 8.370 nan 0.000 0.465 69 F N 1.932 121.921 119.950 0.064 0.000 2.031 69 F HA -0.223 4.304 4.527 -0.000 0.000 0.295 69 F C 2.386 178.317 175.800 0.218 0.000 1.133 69 F CA 0.958 59.032 58.000 0.125 0.000 1.188 69 F CB -0.728 38.352 39.000 0.134 0.000 0.974 69 F HN -0.257 nan 8.300 nan 0.000 0.473 70 V N 0.897 120.899 119.914 0.148 0.000 2.250 70 V HA -0.393 3.726 4.120 -0.001 0.000 0.250 70 V C 2.553 178.656 176.094 0.014 0.000 1.060 70 V CA 2.467 64.779 62.300 0.020 0.000 1.030 70 V CB -0.825 31.005 31.823 0.011 0.000 0.643 70 V HN 0.340 nan 8.190 nan 0.000 0.445 71 R N 0.697 121.206 120.500 0.015 0.000 2.113 71 R HA -0.247 4.093 4.340 -0.001 0.000 0.244 71 R C 2.313 178.593 176.300 -0.033 0.000 1.142 71 R CA 2.333 58.427 56.100 -0.011 0.000 0.953 71 R CB -0.558 29.743 30.300 0.002 0.000 0.860 71 R HN 0.478 nan 8.270 nan 0.000 0.438 72 K N -1.323 119.043 120.400 -0.057 0.000 2.281 72 K HA -0.193 4.127 4.320 -0.001 0.000 0.203 72 K C 1.621 178.099 176.600 -0.203 0.000 1.046 72 K CA 1.778 57.986 56.287 -0.130 0.000 0.938 72 K CB -0.085 32.316 32.500 -0.164 0.000 0.737 72 K HN 0.424 nan 8.250 nan 0.000 0.458 73 H N -1.025 117.915 119.070 -0.216 0.000 2.363 73 H HA -0.062 4.494 4.556 -0.001 0.000 0.301 73 H C 1.925 177.170 175.328 -0.138 0.000 1.074 73 H CA 1.374 57.309 56.048 -0.188 0.000 1.354 73 H CB 0.082 29.720 29.762 -0.207 0.000 1.397 73 H HN -0.078 nan 8.280 nan 0.000 0.516 74 V N 0.993 120.898 119.914 -0.015 0.000 2.255 74 V HA -0.275 3.844 4.120 -0.001 0.000 0.247 74 V C 1.967 178.018 176.094 -0.073 0.000 1.051 74 V CA 2.151 64.411 62.300 -0.066 0.000 1.018 74 V CB -0.425 31.350 31.823 -0.079 0.000 0.641 74 V HN 0.511 nan 8.190 nan 0.000 0.445 75 E N 0.035 120.194 120.200 -0.069 0.000 2.033 75 E HA -0.294 4.055 4.350 -0.001 0.000 0.199 75 E C 1.706 178.264 176.600 -0.071 0.000 1.011 75 E CA 1.656 58.017 56.400 -0.066 0.000 0.815 75 E CB -0.312 29.350 29.700 -0.063 0.000 0.755 75 E HN 0.483 nan 8.360 nan 0.000 0.451 76 D N 0.311 120.656 120.400 -0.092 0.000 2.348 76 D HA -0.057 4.582 4.640 -0.001 0.000 0.248 76 D C -0.669 175.592 176.300 -0.065 0.000 1.142 76 D CA 0.245 54.192 54.000 -0.088 0.000 0.904 76 D CB -0.432 40.291 40.800 -0.129 0.000 0.901 76 D HN 0.136 nan 8.370 nan 0.000 0.523 77 E N -0.356 119.805 120.200 -0.065 0.000 2.360 77 E HA -0.251 4.098 4.350 -0.001 0.000 0.238 77 E C -0.266 176.313 176.600 -0.035 0.000 1.186 77 E CA 0.402 56.763 56.400 -0.066 0.000 0.719 77 E CB -0.429 29.241 29.700 -0.049 0.000 1.236 77 E HN 0.278 nan 8.360 nan 0.000 0.386 78 R N -0.078 120.421 120.500 -0.001 0.000 2.573 78 R HA 0.400 4.739 4.340 -0.001 0.000 0.272 78 R C -0.206 176.130 176.300 0.060 0.000 1.009 78 R CA -0.671 55.493 56.100 0.107 0.000 1.059 78 R CB 0.288 30.721 30.300 0.222 0.000 1.112 78 R HN 0.020 nan 8.270 nan 0.000 0.517 79 Y N -0.078 120.216 120.300 -0.010 0.000 2.335 79 Y HA 0.197 4.746 4.550 -0.001 0.000 0.331 79 Y C 0.412 176.221 175.900 -0.152 0.000 1.094 79 Y CA 0.026 58.082 58.100 -0.073 0.000 1.253 79 Y CB 1.134 39.546 38.460 -0.079 0.000 1.203 79 Y HN 0.065 nan 8.280 nan 0.000 0.508 80 V N 4.628 124.494 119.914 -0.080 0.000 2.540 80 V HA 0.540 4.660 4.120 -0.001 0.000 0.302 80 V C -0.958 175.022 176.094 -0.190 0.000 1.035 80 V CA -0.936 61.259 62.300 -0.176 0.000 0.873 80 V CB 1.876 33.597 31.823 -0.171 0.000 0.992 80 V HN 0.439 nan 8.190 nan 0.000 0.428 81 V N 3.424 123.170 119.914 -0.280 0.000 2.482 81 V HA 0.685 4.804 4.120 -0.001 0.000 0.295 81 V C 0.562 176.605 176.094 -0.084 0.000 1.026 81 V CA -0.462 61.711 62.300 -0.212 0.000 0.856 81 V CB 1.709 33.311 31.823 -0.368 0.000 1.001 81 V HN 0.946 nan 8.190 nan 0.000 0.424 82 G N 3.042 111.812 108.800 -0.051 0.000 2.420 82 G HA2 0.601 4.561 3.960 -0.001 0.000 0.284 82 G HA3 0.601 4.561 3.960 -0.001 0.000 0.284 82 G C -0.903 174.035 174.900 0.064 0.000 1.177 82 G CA -0.393 44.706 45.100 -0.001 0.000 0.841 82 G HN 0.574 nan 8.290 nan 0.000 0.527 83 V N 1.817 121.777 119.914 0.078 0.000 2.638 83 V HA 0.375 4.494 4.120 -0.001 0.000 0.306 83 V C 0.985 177.102 176.094 0.039 0.000 1.052 83 V CA -0.249 62.088 62.300 0.061 0.000 0.885 83 V CB 0.506 32.395 31.823 0.110 0.000 0.999 83 V HN 1.394 nan 8.190 nan 0.000 0.424 84 C N 3.938 123.212 119.300 -0.043 0.000 0.517 84 C HA -0.319 4.140 4.460 -0.001 0.000 0.032 84 C C 2.241 177.248 174.990 0.027 0.000 0.265 84 C CA 1.970 60.952 59.018 -0.060 0.000 0.530 84 C CB -1.542 26.193 27.740 -0.008 0.000 3.212 84 C HN 1.104 nan 8.230 nan 0.000 1.114 85 L N 2.204 123.469 121.223 0.070 0.000 2.187 85 L HA 0.143 4.482 4.340 -0.001 0.000 0.213 85 L C 2.280 179.187 176.870 0.062 0.000 1.100 85 L CA 3.107 57.996 54.840 0.082 0.000 0.765 85 L CB -1.139 40.964 42.059 0.074 0.000 0.904 85 L HN 0.796 nan 8.230 nan 0.000 0.437 86 G N -0.814 108.014 108.800 0.047 0.000 2.432 86 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.219 86 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.219 86 G C 1.613 176.527 174.900 0.024 0.000 1.135 86 G CA 0.869 45.984 45.100 0.026 0.000 0.767 86 G HN 0.475 nan 8.290 nan 0.000 0.550 87 M N 0.140 119.765 119.600 0.042 0.000 2.254 87 M HA -0.024 4.456 4.480 -0.001 0.000 0.265 87 M C 2.579 178.996 176.300 0.196 0.000 1.066 87 M CA 1.155 56.489 55.300 0.056 0.000 1.123 87 M CB -0.062 32.561 32.600 0.038 0.000 1.388 87 M HN 0.269 nan 8.290 nan 0.000 0.425 88 Q N -0.019 119.923 119.800 0.237 0.000 2.297 88 Q HA -0.108 4.231 4.340 -0.001 0.000 0.204 88 Q C 1.619 177.903 176.000 0.474 0.000 0.962 88 Q CA 0.813 56.850 55.803 0.389 0.000 0.879 88 Q CB -0.033 28.899 28.738 0.323 0.000 0.947 88 Q HN 0.408 nan 8.270 nan 0.000 0.462 89 L N 0.212 121.565 121.223 0.215 0.000 2.313 89 L HA -0.060 4.280 4.340 -0.001 0.000 0.214 89 L C 1.932 178.831 176.870 0.049 0.000 1.119 89 L CA 1.171 56.049 54.840 0.062 0.000 0.809 89 L CB -0.528 41.444 42.059 -0.145 0.000 0.933 89 L HN 0.197 nan 8.230 nan 0.000 0.449 90 L N -1.997 119.205 121.223 -0.034 0.000 2.131 90 L HA -0.130 4.209 4.340 -0.001 0.000 0.210 90 L C 0.887 177.577 176.870 -0.300 0.000 1.092 90 L CA 0.626 55.321 54.840 -0.241 0.000 0.759 90 L CB -0.461 41.334 42.059 -0.439 0.000 0.903 90 L HN 0.042 nan 8.230 nan 0.000 0.435 91 F N 0.103 120.093 119.950 0.066 0.000 2.399 91 F HA 0.037 4.564 4.527 -0.001 0.000 0.313 91 F C 1.822 177.684 175.800 0.103 0.000 1.202 91 F CA -0.211 57.827 58.000 0.065 0.000 1.192 91 F CB 0.326 39.358 39.000 0.052 0.000 1.256 91 F HN -0.179 nan 8.300 nan 0.000 0.558 92 E N 0.063 120.427 120.200 0.272 0.000 2.023 92 E HA -0.158 4.192 4.350 -0.001 0.000 0.196 92 E C -0.169 176.533 176.600 0.169 0.000 1.003 92 E CA 1.790 58.292 56.400 0.171 0.000 0.809 92 E CB 0.036 29.809 29.700 0.123 0.000 0.755 92 E HN 0.676 nan 8.360 nan 0.000 0.449 93 E N -1.346 118.905 120.200 0.084 0.000 2.454 93 E HA 0.529 4.878 4.350 -0.001 0.000 0.279 93 E C -1.258 175.091 176.600 -0.418 0.000 1.029 93 E CA -0.943 55.408 56.400 -0.081 0.000 0.831 93 E CB 1.869 31.537 29.700 -0.053 0.000 1.405 93 E HN -0.059 nan 8.360 nan 0.000 0.463 94 S N -0.706 114.534 115.700 -0.768 0.000 2.547 94 S HA 0.130 4.599 4.470 -0.001 0.000 0.281 94 S C 0.229 174.529 174.600 -0.500 0.000 1.118 94 S CA -0.549 57.140 58.200 -0.852 0.000 0.947 94 S CB 1.661 63.825 63.200 -1.727 0.000 1.053 94 S HN 0.748 nan 8.310 nan 0.000 0.482 95 E N 2.248 122.258 120.200 -0.317 0.000 2.333 95 E HA -0.175 4.175 4.350 -0.001 0.000 0.198 95 E C 1.298 177.787 176.600 -0.184 0.000 1.007 95 E CA 1.221 57.526 56.400 -0.159 0.000 0.845 95 E CB 0.046 29.732 29.700 -0.023 0.000 0.766 95 E HN 0.809 nan 8.360 nan 0.000 0.507 96 E N -0.256 119.684 120.200 -0.433 0.000 2.299 96 E HA -0.006 4.343 4.350 -0.001 0.000 0.193 96 E C -0.209 176.225 176.600 -0.278 0.000 0.998 96 E CA 0.516 56.618 56.400 -0.497 0.000 0.851 96 E CB 0.259 29.304 29.700 -1.092 0.000 0.795 96 E HN 0.185 nan 8.360 nan 0.000 0.492 97 A N 1.816 124.527 122.820 -0.183 0.000 2.763 97 A HA 0.305 4.625 4.320 -0.001 0.000 0.325 97 A C -1.855 175.735 177.584 0.010 0.000 1.209 97 A CA -1.331 50.753 52.037 0.079 0.000 0.764 97 A CB 0.700 19.897 19.000 0.329 0.000 1.120 97 A HN 0.054 nan 8.150 nan 0.000 0.463 98 P HA -0.299 nan 4.420 nan 0.000 0.218 98 P C 1.594 178.900 177.300 0.009 0.000 1.132 98 P CA 2.732 65.831 63.100 -0.002 0.000 0.968 98 P CB -0.004 31.706 31.700 0.017 0.000 0.783 99 G N -0.197 108.625 108.800 0.037 0.000 2.396 99 G HA2 -0.012 3.948 3.960 -0.001 0.000 0.214 99 G HA3 -0.012 3.948 3.960 -0.001 0.000 0.214 99 G C 0.526 175.466 174.900 0.068 0.000 1.166 99 G CA 0.188 45.313 45.100 0.043 0.000 0.793 99 G HN 0.255 nan 8.290 nan 0.000 0.533 100 V N 1.813 121.794 119.914 0.113 0.000 2.752 100 V HA 0.058 4.178 4.120 -0.001 0.000 0.306 100 V C 0.055 176.283 176.094 0.224 0.000 1.099 100 V CA 0.373 62.781 62.300 0.181 0.000 1.240 100 V CB 0.594 32.588 31.823 0.285 0.000 0.887 100 V HN 0.154 nan 8.190 nan 0.000 0.499 101 K N 3.822 124.337 120.400 0.192 0.000 2.206 101 K HA 0.517 4.837 4.320 -0.001 0.000 0.264 101 K C 0.476 177.210 176.600 0.224 0.000 0.967 101 K CA -0.090 56.310 56.287 0.187 0.000 0.844 101 K CB 1.970 34.532 32.500 0.103 0.000 1.099 101 K HN 0.832 nan 8.250 nan 0.000 0.441 102 G N 1.330 110.328 108.800 0.330 0.000 2.489 102 G HA2 0.171 4.130 3.960 -0.001 0.000 0.271 102 G HA3 0.171 4.130 3.960 -0.001 0.000 0.271 102 G C 1.100 176.052 174.900 0.087 0.000 1.427 102 G CA -0.463 44.779 45.100 0.237 0.000 1.057 102 G HN 0.494 nan 8.290 nan 0.000 0.532 103 L N -0.810 120.430 121.223 0.028 0.000 2.093 103 L HA -0.003 4.337 4.340 -0.001 0.000 0.208 103 L C 1.764 178.630 176.870 -0.007 0.000 1.085 103 L CA 1.315 56.148 54.840 -0.011 0.000 0.755 103 L CB -0.390 41.638 42.059 -0.052 0.000 0.904 103 L HN 0.539 nan 8.230 nan 0.000 0.435 104 S N -0.964 114.738 115.700 0.004 0.000 3.672 104 S HA -0.153 4.317 4.470 -0.001 0.000 0.319 104 S C 1.002 175.557 174.600 -0.075 0.000 1.151 104 S CA 0.342 58.538 58.200 -0.006 0.000 0.911 104 S CB -1.801 61.414 63.200 0.026 0.000 0.939 104 S HN 0.333 nan 8.310 nan 0.000 0.524 105 L N -0.374 120.762 121.223 -0.144 0.000 2.291 105 L HA 0.185 4.524 4.340 -0.001 0.000 0.214 105 L C 0.882 177.601 176.870 -0.251 0.000 1.120 105 L CA 1.142 55.875 54.840 -0.178 0.000 0.799 105 L CB -0.112 41.828 42.059 -0.198 0.000 0.925 105 L HN 0.457 nan 8.230 nan 0.000 0.446 106 I N -0.231 120.128 120.570 -0.353 0.000 2.545 106 I HA 0.158 4.328 4.170 -0.001 0.000 0.292 106 I C -0.313 175.727 176.117 -0.129 0.000 1.040 106 I CA -0.891 60.157 61.300 -0.421 0.000 1.068 106 I CB 2.135 39.644 38.000 -0.817 0.000 1.251 106 I HN -0.026 nan 8.210 nan 0.000 0.424 107 E N 5.171 125.410 120.200 0.065 0.000 2.415 107 E HA 0.455 4.804 4.350 -0.001 0.000 0.260 107 E C 0.328 177.165 176.600 0.396 0.000 1.016 107 E CA 0.001 56.535 56.400 0.223 0.000 0.924 107 E CB 0.745 30.586 29.700 0.235 0.000 0.961 107 E HN 0.900 nan 8.360 nan 0.000 0.459 108 G N 2.810 111.822 108.800 0.352 0.000 2.369 108 G HA2 0.059 4.018 3.960 -0.001 0.000 0.293 108 G HA3 0.059 4.018 3.960 -0.001 0.000 0.293 108 G C -1.364 173.632 174.900 0.159 0.000 1.301 108 G CA -0.645 44.604 45.100 0.248 0.000 0.913 108 G HN 0.646 nan 8.290 nan 0.000 0.540 109 N N -2.125 116.512 118.700 -0.106 0.000 2.853 109 N HA 0.613 5.352 4.740 -0.001 0.000 0.258 109 N C -1.635 173.713 175.510 -0.270 0.000 1.444 109 N CA -0.813 52.167 53.050 -0.118 0.000 0.837 109 N CB 2.441 40.881 38.487 -0.079 0.000 1.489 109 N HN 0.594 nan 8.380 nan 0.000 0.529 110 V N 0.994 120.774 119.914 -0.222 0.000 2.357 110 V HA 0.424 4.543 4.120 -0.001 0.000 0.284 110 V C 0.265 176.295 176.094 -0.106 0.000 1.018 110 V CA -0.688 61.496 62.300 -0.193 0.000 0.841 110 V CB 0.961 32.678 31.823 -0.177 0.000 0.991 110 V HN 0.584 nan 8.190 nan 0.000 0.437 111 V N 2.021 121.903 119.914 -0.053 0.000 2.919 111 V HA 0.665 4.784 4.120 -0.001 0.000 0.316 111 V C -0.100 176.003 176.094 0.015 0.000 1.077 111 V CA -1.155 61.144 62.300 -0.001 0.000 0.977 111 V CB 1.785 33.571 31.823 -0.061 0.000 1.039 111 V HN 0.829 nan 8.190 nan 0.000 0.441 112 K N 2.164 122.526 120.400 -0.063 0.000 2.295 112 K HA 0.421 4.741 4.320 -0.001 0.000 0.270 112 K C -0.472 175.933 176.600 -0.324 0.000 1.011 112 K CA -0.550 55.478 56.287 -0.431 0.000 0.953 112 K CB 0.715 32.915 32.500 -0.500 0.000 0.956 112 K HN 0.774 nan 8.250 nan 0.000 0.477 113 L N 4.014 124.998 121.223 -0.398 0.000 2.461 113 L HA 0.064 4.403 4.340 -0.001 0.000 0.272 113 L C 1.717 178.457 176.870 -0.217 0.000 1.197 113 L CA -0.438 54.222 54.840 -0.299 0.000 0.836 113 L CB 0.485 42.345 42.059 -0.331 0.000 1.105 113 L HN 0.676 nan 8.230 nan 0.000 0.477 114 R N 0.763 121.166 120.500 -0.161 0.000 2.153 114 R HA 0.011 4.351 4.340 -0.001 0.000 0.218 114 R C 1.012 177.227 176.300 -0.142 0.000 1.072 114 R CA 0.136 56.155 56.100 -0.135 0.000 0.990 114 R CB -0.415 29.821 30.300 -0.107 0.000 0.889 114 R HN 0.728 nan 8.270 nan 0.000 0.452 115 S N 0.608 116.204 115.700 -0.173 0.000 2.537 115 S HA -0.105 4.364 4.470 -0.001 0.000 0.280 115 S C 1.110 175.627 174.600 -0.138 0.000 1.335 115 S CA 0.273 58.342 58.200 -0.218 0.000 1.025 115 S CB 0.673 63.672 63.200 -0.335 0.000 0.836 115 S HN 0.280 nan 8.310 nan 0.000 0.523 116 R N 0.854 121.279 120.500 -0.125 0.000 2.312 116 R HA 0.177 4.517 4.340 -0.001 0.000 0.205 116 R C 0.822 177.099 176.300 -0.038 0.000 0.904 116 R CA 0.056 56.111 56.100 -0.075 0.000 1.052 116 R CB 0.113 30.374 30.300 -0.066 0.000 1.014 116 R HN 0.378 nan 8.270 nan 0.000 0.503 117 R N 1.320 121.810 120.500 -0.016 0.000 3.311 117 R HA 0.102 4.441 4.340 -0.001 0.000 0.332 117 R C 0.955 177.341 176.300 0.143 0.000 1.317 117 R CA -0.156 55.988 56.100 0.074 0.000 1.192 117 R CB -0.543 29.840 30.300 0.138 0.000 1.454 117 R HN -0.008 nan 8.270 nan 0.000 0.605 118 L N 0.724 121.971 121.223 0.041 0.000 2.151 118 L HA -0.162 4.178 4.340 -0.001 0.000 0.219 118 L C -1.283 175.566 176.870 -0.034 0.000 1.083 118 L CA 1.983 56.812 54.840 -0.017 0.000 0.782 118 L CB -0.748 41.249 42.059 -0.104 0.000 0.891 118 L HN 0.269 nan 8.230 nan 0.000 0.439 119 P HA 0.002 nan 4.420 nan 0.000 0.263 119 P C -0.706 176.557 177.300 -0.062 0.000 1.601 119 P CA 0.185 63.263 63.100 -0.036 0.000 1.161 119 P CB -0.500 31.201 31.700 0.002 0.000 1.730 120 H N 4.654 123.517 119.070 -0.346 0.000 3.253 120 H HA 0.186 4.741 4.556 -0.001 0.000 0.250 120 H C -0.482 174.654 175.328 -0.321 0.000 1.051 120 H CA -0.063 55.609 56.048 -0.626 0.000 1.458 120 H CB 0.150 29.407 29.762 -0.841 0.000 1.549 120 H HN 0.276 nan 8.280 nan 0.000 0.506 121 M N 6.066 125.453 119.600 -0.355 0.000 2.151 121 M HA 0.426 4.905 4.480 -0.001 0.000 0.290 121 M C -1.037 175.096 176.300 -0.279 0.000 0.965 121 M CA -0.048 55.061 55.300 -0.318 0.000 0.930 121 M CB 1.572 34.112 32.600 -0.101 0.000 1.560 121 M HN 0.807 nan 8.290 nan 0.000 0.438 122 G N 3.405 111.925 108.800 -0.467 0.000 2.362 122 G HA2 0.108 4.068 3.960 -0.001 0.000 0.288 122 G HA3 0.108 4.068 3.960 -0.001 0.000 0.288 122 G C -2.572 172.300 174.900 -0.046 0.000 1.305 122 G CA -1.093 43.949 45.100 -0.097 0.000 0.910 122 G HN 0.729 nan 8.290 nan 0.000 0.518 123 W N 1.693 123.161 121.300 0.279 0.000 2.332 123 W HA 0.675 5.334 4.660 -0.001 0.000 0.306 123 W C 0.426 177.205 176.519 0.434 0.000 1.149 123 W CA -0.358 57.225 57.345 0.397 0.000 1.271 123 W CB 1.223 30.904 29.460 0.368 0.000 1.243 123 W HN 0.563 nan 8.180 nan 0.000 0.459 124 N N 1.588 120.643 118.700 0.591 0.000 2.545 124 N HA 0.283 5.023 4.740 -0.001 0.000 0.289 124 N C -1.226 174.265 175.510 -0.032 0.000 1.279 124 N CA -0.721 52.483 53.050 0.256 0.000 0.824 124 N CB 1.807 40.266 38.487 -0.046 0.000 1.395 124 N HN 0.511 nan 8.380 nan 0.000 0.526 125 E N 0.445 120.406 120.200 -0.398 0.000 2.204 125 E HA 0.493 4.842 4.350 -0.001 0.000 0.276 125 E C -1.151 175.340 176.600 -0.182 0.000 0.974 125 E CA -0.636 55.451 56.400 -0.522 0.000 0.815 125 E CB 1.359 30.622 29.700 -0.727 0.000 1.119 125 E HN 0.213 nan 8.360 nan 0.000 0.393 126 V N 4.856 124.727 119.914 -0.072 0.000 2.815 126 V HA 0.483 4.602 4.120 -0.001 0.000 0.314 126 V C -0.184 175.825 176.094 -0.142 0.000 1.064 126 V CA -0.742 61.457 62.300 -0.169 0.000 0.952 126 V CB 1.856 33.475 31.823 -0.340 0.000 1.020 126 V HN 0.650 nan 8.190 nan 0.000 0.439 127 I N 3.349 123.767 120.570 -0.253 0.000 2.517 127 I HA 0.388 4.557 4.170 -0.001 0.000 0.280 127 I C -1.161 174.891 176.117 -0.107 0.000 1.061 127 I CA -0.093 61.162 61.300 -0.075 0.000 1.091 127 I CB 1.271 39.248 38.000 -0.039 0.000 1.205 127 I HN 0.424 nan 8.210 nan 0.000 0.459 128 F N 5.214 125.256 119.950 0.153 0.000 2.399 128 F HA 0.320 4.847 4.527 -0.001 0.000 0.342 128 F C 1.654 177.542 175.800 0.146 0.000 1.106 128 F CA -0.343 57.770 58.000 0.189 0.000 1.196 128 F CB 0.793 39.978 39.000 0.308 0.000 1.163 128 F HN 0.353 nan 8.300 nan 0.000 0.547 129 K N 0.596 121.177 120.400 0.301 0.000 2.063 129 K HA -0.143 4.177 4.320 -0.001 0.000 0.208 129 K C 0.174 176.895 176.600 0.203 0.000 1.048 129 K CA 1.947 58.352 56.287 0.197 0.000 0.928 129 K CB -0.120 32.480 32.500 0.165 0.000 0.713 129 K HN 0.810 nan 8.250 nan 0.000 0.442 130 D N -3.958 116.597 120.400 0.259 0.000 3.309 130 D HA 0.085 4.724 4.640 -0.001 0.000 0.335 130 D C 0.450 176.818 176.300 0.112 0.000 1.393 130 D CA -0.044 54.054 54.000 0.163 0.000 0.963 130 D CB 0.462 41.322 40.800 0.099 0.000 1.431 130 D HN -0.043 nan 8.370 nan 0.000 0.583 131 T N -0.218 114.297 114.554 -0.064 0.000 12.843 131 T HA -0.304 4.046 4.350 -0.001 0.000 0.419 131 T C 0.679 175.093 174.700 -0.476 0.000 1.441 131 T CA 2.356 64.243 62.100 -0.355 0.000 2.372 131 T CB -2.076 66.369 68.868 -0.705 0.000 2.829 131 T HN 0.451 nan 8.240 nan 0.000 0.722 132 F N 4.277 124.108 119.950 -0.199 0.000 2.440 132 F HA 0.418 4.945 4.527 -0.001 0.000 0.323 132 F C -1.588 173.984 175.800 -0.382 0.000 1.192 132 F CA -1.868 55.849 58.000 -0.471 0.000 1.252 132 F CB -0.170 38.187 39.000 -1.072 0.000 1.214 132 F HN 0.146 nan 8.300 nan 0.000 0.578 133 P HA 0.208 nan 4.420 nan 0.000 0.288 133 P C -1.344 176.218 177.300 0.436 0.000 1.267 133 P CA -0.550 62.650 63.100 0.168 0.000 0.815 133 P CB 1.082 32.878 31.700 0.159 0.000 0.989 134 N N 0.584 119.542 118.700 0.430 0.000 2.524 134 N HA 0.669 5.408 4.740 -0.001 0.000 0.283 134 N C 0.637 176.355 175.510 0.346 0.000 1.142 134 N CA 0.413 53.751 53.050 0.479 0.000 0.984 134 N CB 0.860 39.540 38.487 0.322 0.000 1.155 134 N HN 0.763 nan 8.380 nan 0.000 0.467 135 G N -0.246 108.759 108.800 0.341 0.000 2.345 135 G HA2 0.129 4.088 3.960 -0.001 0.000 0.285 135 G HA3 0.129 4.088 3.960 -0.001 0.000 0.285 135 G C -2.005 173.018 174.900 0.205 0.000 1.297 135 G CA -0.835 44.410 45.100 0.242 0.000 0.875 135 G HN 0.292 nan 8.290 nan 0.000 0.506 136 Y N 0.031 120.366 120.300 0.058 0.000 2.308 136 Y HA 0.708 5.258 4.550 -0.001 0.000 0.329 136 Y C -0.113 175.858 175.900 0.118 0.000 1.111 136 Y CA -0.180 58.046 58.100 0.211 0.000 1.179 136 Y CB 1.189 39.812 38.460 0.271 0.000 1.201 136 Y HN 0.468 nan 8.280 nan 0.000 0.483 137 Y N 0.937 121.378 120.300 0.236 0.000 2.536 137 Y HA 0.310 4.859 4.550 -0.001 0.000 0.347 137 Y C -0.894 174.906 175.900 -0.167 0.000 1.000 137 Y CA -1.667 56.364 58.100 -0.116 0.000 1.051 137 Y CB 1.119 38.945 38.460 -1.057 0.000 1.259 137 Y HN 0.488 nan 8.280 nan 0.000 0.468 138 Y N 2.563 122.609 120.300 -0.423 0.000 2.402 138 Y HA 0.394 4.944 4.550 -0.001 0.000 0.333 138 Y C -1.356 174.333 175.900 -0.352 0.000 1.076 138 Y CA -0.769 56.966 58.100 -0.609 0.000 1.299 138 Y CB -0.004 37.921 38.460 -0.892 0.000 1.197 138 Y HN 0.412 nan 8.280 nan 0.000 0.517 139 F N 4.013 123.472 119.950 -0.819 0.000 2.492 139 F HA 0.661 5.187 4.527 -0.001 0.000 0.327 139 F C -0.723 174.626 175.800 -0.752 0.000 1.079 139 F CA -0.994 56.632 58.000 -0.624 0.000 0.967 139 F CB 1.883 40.550 39.000 -0.554 0.000 1.169 139 F HN 0.076 nan 8.300 nan 0.000 0.472 140 V N 2.372 122.156 119.914 -0.217 0.000 2.757 140 V HA 0.323 4.442 4.120 -0.001 0.000 0.262 140 V C -1.202 174.954 176.094 0.102 0.000 0.971 140 V CA -0.677 61.561 62.300 -0.104 0.000 0.906 140 V CB 0.532 32.333 31.823 -0.038 0.000 1.056 140 V HN 1.004 nan 8.190 nan 0.000 0.489 141 H N -0.121 118.914 119.070 -0.059 0.000 3.037 141 H HA 0.638 5.194 4.556 -0.001 0.000 0.336 141 H C -0.320 175.000 175.328 -0.013 0.000 1.323 141 H CA -0.208 55.842 56.048 0.003 0.000 1.159 141 H CB 2.082 31.861 29.762 0.028 0.000 1.882 141 H HN -0.029 nan 8.280 nan 0.000 0.535 142 T N 0.105 114.619 114.554 -0.068 0.000 2.969 142 T HA 0.147 4.496 4.350 -0.001 0.000 0.250 142 T C -0.586 173.777 174.700 -0.561 0.000 1.021 142 T CA 0.374 62.287 62.100 -0.311 0.000 1.003 142 T CB 0.033 68.776 68.868 -0.207 0.000 1.040 142 T HN 0.380 nan 8.240 nan 0.000 0.492 143 Y N 1.683 121.912 120.300 -0.119 0.000 2.621 143 Y HA 0.727 5.276 4.550 -0.001 0.000 0.334 143 Y C 0.409 176.270 175.900 -0.066 0.000 1.074 143 Y CA -1.626 56.403 58.100 -0.118 0.000 1.149 143 Y CB 1.170 39.576 38.460 -0.089 0.000 1.302 143 Y HN -0.016 nan 8.280 nan 0.000 0.501 144 R N 0.180 120.674 120.500 -0.008 0.000 2.795 144 R HA 0.946 5.286 4.340 -0.001 0.000 0.268 144 R C -1.646 174.576 176.300 -0.129 0.000 1.041 144 R CA -1.367 54.667 56.100 -0.111 0.000 0.927 144 R CB 1.291 31.341 30.300 -0.418 0.000 1.235 144 R HN 0.643 nan 8.270 nan 0.000 0.463 145 A N 0.788 123.506 122.820 -0.170 0.000 2.295 145 A HA 0.666 4.985 4.320 -0.001 0.000 0.318 145 A C -0.632 176.752 177.584 -0.334 0.000 1.134 145 A CA -0.772 50.997 52.037 -0.447 0.000 0.827 145 A CB 1.250 19.825 19.000 -0.709 0.000 1.136 145 A HN 0.358 nan 8.150 nan 0.000 0.493 146 V N 1.096 120.748 119.914 -0.436 0.000 2.407 146 V HA 0.558 4.677 4.120 -0.001 0.000 0.291 146 V C -0.179 175.808 176.094 -0.178 0.000 1.018 146 V CA -0.302 61.869 62.300 -0.215 0.000 0.842 146 V CB 0.364 32.096 31.823 -0.151 0.000 0.996 146 V HN 1.441 nan 8.190 nan 0.000 0.426 147 C N 2.179 121.454 119.300 -0.042 0.000 3.312 147 C HA 0.664 5.123 4.460 -0.001 0.000 0.332 147 C C -0.671 174.361 174.990 0.069 0.000 1.340 147 C CA -0.963 58.106 59.018 0.085 0.000 1.265 147 C CB 1.738 29.642 27.740 0.274 0.000 1.563 147 C HN 0.721 nan 8.230 nan 0.000 0.471 148 E N 1.185 121.417 120.200 0.053 0.000 2.415 148 E HA 0.027 4.376 4.350 -0.001 0.000 0.263 148 E C 1.034 177.607 176.600 -0.044 0.000 0.995 148 E CA 0.162 56.542 56.400 -0.034 0.000 0.915 148 E CB 0.532 30.161 29.700 -0.119 0.000 0.951 148 E HN 0.732 nan 8.360 nan 0.000 0.449 149 E N 2.370 122.553 120.200 -0.028 0.000 2.401 149 E HA -0.269 4.081 4.350 -0.001 0.000 0.204 149 E C 1.401 177.988 176.600 -0.022 0.000 1.036 149 E CA 0.904 57.298 56.400 -0.010 0.000 0.856 149 E CB 0.159 29.852 29.700 -0.012 0.000 0.770 149 E HN 0.630 nan 8.360 nan 0.000 0.527 150 E N -0.597 119.539 120.200 -0.106 0.000 2.204 150 E HA -0.177 4.172 4.350 -0.001 0.000 0.194 150 E C 1.111 177.684 176.600 -0.046 0.000 0.989 150 E CA 0.729 57.044 56.400 -0.141 0.000 0.824 150 E CB 0.100 29.624 29.700 -0.294 0.000 0.756 150 E HN 0.330 nan 8.360 nan 0.000 0.477 151 H N -0.729 118.372 119.070 0.052 0.000 2.622 151 H HA 0.184 4.739 4.556 -0.001 0.000 0.269 151 H C 0.131 175.499 175.328 0.067 0.000 0.977 151 H CA -0.022 56.062 56.048 0.061 0.000 1.179 151 H CB 0.324 30.142 29.762 0.093 0.000 1.458 151 H HN -0.057 nan 8.280 nan 0.000 0.531 152 V N 2.508 122.519 119.914 0.162 0.000 2.637 152 V HA -0.051 4.069 4.120 -0.001 0.000 0.296 152 V C 1.313 177.468 176.094 0.102 0.000 1.046 152 V CA 0.207 62.572 62.300 0.109 0.000 1.066 152 V CB 1.539 33.399 31.823 0.063 0.000 0.968 152 V HN 0.196 nan 8.190 nan 0.000 0.483 153 L N 3.972 125.247 121.223 0.086 0.000 2.730 153 L HA 0.687 5.027 4.340 -0.001 0.000 0.236 153 L C 0.747 177.689 176.870 0.120 0.000 1.061 153 L CA 1.326 56.255 54.840 0.148 0.000 0.898 153 L CB 0.295 42.450 42.059 0.159 0.000 1.270 153 L HN 0.707 nan 8.230 nan 0.000 0.500 154 G N -0.904 107.869 108.800 -0.046 0.000 2.667 154 G HA2 0.569 4.528 3.960 -0.001 0.000 0.298 154 G HA3 0.569 4.528 3.960 -0.001 0.000 0.298 154 G C -1.442 173.330 174.900 -0.213 0.000 1.377 154 G CA -0.276 44.645 45.100 -0.297 0.000 0.964 154 G HN -0.099 nan 8.290 nan 0.000 0.493 155 T N 0.730 115.130 114.554 -0.256 0.000 2.861 155 T HA 0.770 5.120 4.350 -0.001 0.000 0.287 155 T C -0.485 174.016 174.700 -0.332 0.000 1.003 155 T CA -0.256 61.690 62.100 -0.257 0.000 0.977 155 T CB 1.972 70.731 68.868 -0.181 0.000 0.996 155 T HN 0.506 nan 8.240 nan 0.000 0.448 156 T N 2.452 116.682 114.554 -0.540 0.000 2.903 156 T HA 0.596 4.945 4.350 -0.001 0.000 0.299 156 T C -1.324 172.963 174.700 -0.689 0.000 1.093 156 T CA -0.879 60.865 62.100 -0.593 0.000 1.002 156 T CB 1.777 70.248 68.868 -0.661 0.000 1.127 156 T HN 0.724 nan 8.240 nan 0.000 0.488 157 E N 1.473 121.439 120.200 -0.389 0.000 2.218 157 E HA 0.549 4.899 4.350 -0.001 0.000 0.263 157 E C -1.803 174.758 176.600 -0.065 0.000 0.879 157 E CA -0.882 55.381 56.400 -0.228 0.000 0.762 157 E CB 1.147 30.762 29.700 -0.143 0.000 1.166 157 E HN 0.510 nan 8.360 nan 0.000 0.415 158 Y N 2.796 122.993 120.300 -0.171 0.000 2.361 158 Y HA 0.414 4.964 4.550 -0.001 0.000 0.337 158 Y C -0.654 175.174 175.900 -0.119 0.000 0.965 158 Y CA -1.438 56.547 58.100 -0.191 0.000 1.091 158 Y CB 1.316 39.474 38.460 -0.504 0.000 1.182 158 Y HN 0.763 nan 8.280 nan 0.000 0.450 159 D N 4.774 124.848 120.400 -0.544 0.000 2.737 159 D HA -0.159 4.481 4.640 -0.001 0.000 0.238 159 D C 1.225 177.374 176.300 -0.252 0.000 1.157 159 D CA 2.129 55.838 54.000 -0.486 0.000 0.694 159 D CB -0.995 39.361 40.800 -0.740 0.000 1.021 159 D HN 1.271 nan 8.370 nan 0.000 0.420 160 G N 0.331 109.039 108.800 -0.153 0.000 2.238 160 G HA2 -0.398 3.561 3.960 -0.001 0.000 0.270 160 G HA3 -0.398 3.561 3.960 -0.001 0.000 0.270 160 G C 0.339 175.189 174.900 -0.082 0.000 0.977 160 G CA 0.929 45.968 45.100 -0.101 0.000 0.639 160 G HN 0.661 nan 8.290 nan 0.000 0.544 161 E N -0.242 119.909 120.200 -0.082 0.000 2.319 161 E HA 0.668 5.017 4.350 -0.001 0.000 0.268 161 E C -0.125 176.478 176.600 0.005 0.000 1.050 161 E CA -0.813 55.576 56.400 -0.017 0.000 0.878 161 E CB 0.570 30.279 29.700 0.015 0.000 1.066 161 E HN 0.307 nan 8.360 nan 0.000 0.406 162 I N 4.492 125.070 120.570 0.013 0.000 2.545 162 I HA 0.425 4.594 4.170 -0.001 0.000 0.292 162 I C -0.962 175.174 176.117 0.032 0.000 1.040 162 I CA -0.748 60.502 61.300 -0.083 0.000 1.068 162 I CB 1.087 39.030 38.000 -0.094 0.000 1.251 162 I HN 0.460 nan 8.210 nan 0.000 0.424 163 F N 5.408 125.327 119.950 -0.052 0.000 2.713 163 F HA 0.648 5.174 4.527 -0.001 0.000 0.311 163 F C -3.025 172.763 175.800 -0.019 0.000 1.141 163 F CA -2.642 55.336 58.000 -0.037 0.000 0.939 163 F CB 0.845 39.828 39.000 -0.028 0.000 1.325 163 F HN 0.084 nan 8.300 nan 0.000 0.453 164 P HA 0.117 nan 4.420 nan 0.000 0.274 164 P C 0.138 177.598 177.300 0.266 0.000 1.291 164 P CA -0.026 63.154 63.100 0.135 0.000 0.815 164 P CB 1.136 32.911 31.700 0.125 0.000 0.897 165 S N 2.463 118.240 115.700 0.128 0.000 2.593 165 S HA 0.395 4.864 4.470 -0.001 0.000 0.217 165 S C 0.707 175.441 174.600 0.224 0.000 0.966 165 S CA -0.226 58.181 58.200 0.345 0.000 0.914 165 S CB -0.063 63.350 63.200 0.356 0.000 0.776 165 S HN 0.591 nan 8.310 nan 0.000 0.523 166 A N 0.099 122.948 122.820 0.048 0.000 2.566 166 A HA 0.745 5.064 4.320 -0.001 0.000 0.297 166 A C -1.013 176.517 177.584 -0.090 0.000 1.059 166 A CA -0.595 51.371 52.037 -0.117 0.000 0.691 166 A CB 1.563 20.527 19.000 -0.060 0.000 1.282 166 A HN 0.276 nan 8.150 nan 0.000 0.401 167 V N 1.686 121.487 119.914 -0.189 0.000 3.141 167 V HA 0.922 5.041 4.120 -0.001 0.000 0.312 167 V C -0.454 175.558 176.094 -0.136 0.000 1.157 167 V CA -0.664 61.606 62.300 -0.051 0.000 1.041 167 V CB 2.320 34.202 31.823 0.097 0.000 1.071 167 V HN 1.097 nan 8.190 nan 0.000 0.441 168 R N 2.566 123.032 120.500 -0.056 0.000 2.633 168 R HA 0.393 4.732 4.340 -0.001 0.000 0.256 168 R C -1.983 174.267 176.300 -0.083 0.000 1.131 168 R CA -0.665 55.389 56.100 -0.075 0.000 0.994 168 R CB 1.604 31.919 30.300 0.025 0.000 1.261 168 R HN 0.726 nan 8.270 nan 0.000 0.446 169 K N 3.190 123.486 120.400 -0.174 0.000 2.723 169 K HA 0.329 4.648 4.320 -0.001 0.000 0.229 169 K C 0.112 176.627 176.600 -0.141 0.000 1.022 169 K CA 0.444 56.617 56.287 -0.190 0.000 1.045 169 K CB 0.883 33.124 32.500 -0.432 0.000 1.227 169 K HN 0.915 nan 8.250 nan 0.000 0.516 170 G N 3.425 112.178 108.800 -0.079 0.000 2.609 170 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.288 170 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.288 170 G C 0.210 174.992 174.900 -0.198 0.000 1.211 170 G CA -0.076 44.958 45.100 -0.110 0.000 0.963 170 G HN 0.596 nan 8.290 nan 0.000 0.541 171 R N 0.377 120.682 120.500 -0.324 0.000 2.552 171 R HA 0.416 4.756 4.340 -0.001 0.000 0.314 171 R C 0.114 176.157 176.300 -0.429 0.000 1.041 171 R CA -0.060 55.655 56.100 -0.642 0.000 1.076 171 R CB 0.223 29.972 30.300 -0.919 0.000 1.290 171 R HN 0.432 nan 8.270 nan 0.000 0.563 172 I N 1.958 122.371 120.570 -0.263 0.000 2.330 172 I HA 0.301 4.471 4.170 -0.001 0.000 0.289 172 I C -0.149 175.854 176.117 -0.191 0.000 1.001 172 I CA -0.486 60.682 61.300 -0.220 0.000 1.193 172 I CB 1.229 39.085 38.000 -0.240 0.000 1.345 172 I HN -0.121 nan 8.210 nan 0.000 0.461 173 L N 5.140 126.264 121.223 -0.166 0.000 2.303 173 L HA 0.928 5.267 4.340 -0.001 0.000 0.266 173 L C 0.194 176.863 176.870 -0.335 0.000 1.011 173 L CA -0.760 53.941 54.840 -0.231 0.000 0.818 173 L CB 2.192 44.191 42.059 -0.101 0.000 1.326 173 L HN 0.671 nan 8.230 nan 0.000 0.435 174 G N 0.462 108.891 108.800 -0.617 0.000 2.759 174 G HA2 0.690 4.650 3.960 -0.001 0.000 0.297 174 G HA3 0.690 4.650 3.960 -0.001 0.000 0.297 174 G C -1.905 172.460 174.900 -0.893 0.000 1.434 174 G CA -0.272 44.532 45.100 -0.494 0.000 0.980 174 G HN 0.240 nan 8.290 nan 0.000 0.531 175 F N 0.312 120.105 119.950 -0.262 0.000 2.557 175 F HA 0.401 4.927 4.527 -0.001 0.000 0.316 175 F C 0.895 176.398 175.800 -0.496 0.000 1.141 175 F CA -0.818 56.867 58.000 -0.524 0.000 0.922 175 F CB 2.954 41.401 39.000 -0.920 0.000 1.194 175 F HN 0.501 nan 8.300 nan 0.000 0.443 176 Q N 2.699 122.358 119.800 -0.234 0.000 2.187 176 Q HA 0.073 4.412 4.340 -0.001 0.000 0.199 176 Q C 0.176 175.953 176.000 -0.371 0.000 0.957 176 Q CA 1.126 56.824 55.803 -0.175 0.000 0.857 176 Q CB -0.031 28.731 28.738 0.039 0.000 0.929 176 Q HN 0.531 nan 8.270 nan 0.000 0.453 177 F N -1.091 118.573 119.950 -0.478 0.000 2.348 177 F HA 0.451 4.977 4.527 -0.001 0.000 0.308 177 F C 0.095 175.641 175.800 -0.423 0.000 1.175 177 F CA -1.015 56.477 58.000 -0.847 0.000 1.080 177 F CB 0.199 38.299 39.000 -1.500 0.000 1.341 177 F HN -0.107 nan 8.300 nan 0.000 0.518 178 H N 2.087 121.129 119.070 -0.048 0.000 2.787 178 H HA 0.228 4.784 4.556 -0.001 0.000 0.275 178 H C -1.808 173.602 175.328 0.137 0.000 1.183 178 H CA -2.548 53.503 56.048 0.004 0.000 1.290 178 H CB 0.633 30.424 29.762 0.049 0.000 1.438 178 H HN 0.400 nan 8.280 nan 0.000 0.487 179 P HA -0.134 nan 4.420 nan 0.000 0.222 179 P C 0.600 177.991 177.300 0.153 0.000 1.147 179 P CA 0.870 64.138 63.100 0.280 0.000 0.790 179 P CB 0.579 32.348 31.700 0.115 0.000 0.780 180 E N 0.152 120.392 120.200 0.067 0.000 2.338 180 E HA -0.095 4.254 4.350 -0.001 0.000 0.197 180 E C 1.440 178.047 176.600 0.011 0.000 1.007 180 E CA 0.943 57.345 56.400 0.003 0.000 0.849 180 E CB -0.612 29.050 29.700 -0.065 0.000 0.774 180 E HN 0.216 nan 8.360 nan 0.000 0.506 181 K N 0.125 120.549 120.400 0.039 0.000 2.399 181 K HA 0.285 4.605 4.320 -0.001 0.000 0.204 181 K C -0.004 176.559 176.600 -0.062 0.000 1.023 181 K CA 0.042 56.308 56.287 -0.035 0.000 1.127 181 K CB 0.899 33.362 32.500 -0.061 0.000 0.856 181 K HN -0.060 nan 8.250 nan 0.000 0.514 182 S N 0.788 116.537 115.700 0.081 0.000 2.449 182 S HA 0.115 4.584 4.470 -0.001 0.000 0.237 182 S C 0.369 175.160 174.600 0.318 0.000 1.214 182 S CA -0.230 58.076 58.200 0.176 0.000 1.226 182 S CB 0.261 63.590 63.200 0.215 0.000 0.904 182 S HN 0.325 nan 8.310 nan 0.000 0.490 183 S N 2.683 118.574 115.700 0.318 0.000 3.055 183 S HA -0.335 4.135 4.470 -0.001 0.000 0.628 183 S C 1.812 176.472 174.600 0.100 0.000 3.040 183 S CA 1.933 60.245 58.200 0.187 0.000 3.787 183 S CB -0.725 62.568 63.200 0.156 0.000 0.299 183 S HN 0.765 nan 8.310 nan 0.000 1.470 184 K N 0.658 121.089 120.400 0.053 0.000 2.097 184 K HA 0.014 4.334 4.320 -0.001 0.000 0.205 184 K C 2.160 178.782 176.600 0.036 0.000 1.050 184 K CA 1.522 57.830 56.287 0.035 0.000 0.938 184 K CB -0.304 32.205 32.500 0.014 0.000 0.718 184 K HN 0.481 nan 8.250 nan 0.000 0.442 185 I N 2.589 123.161 120.570 0.004 0.000 2.361 185 I HA -0.115 4.054 4.170 -0.001 0.000 0.251 185 I C 2.103 178.240 176.117 0.034 0.000 1.133 185 I CA 1.401 62.677 61.300 -0.040 0.000 1.413 185 I CB -1.208 36.664 38.000 -0.213 0.000 1.073 185 I HN 0.381 nan 8.210 nan 0.000 0.424 186 G N 0.235 109.080 108.800 0.076 0.000 2.394 186 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.215 186 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.215 186 G C 1.871 176.863 174.900 0.154 0.000 1.165 186 G CA 0.613 45.845 45.100 0.219 0.000 0.784 186 G HN 0.334 nan 8.290 nan 0.000 0.535 187 R N 0.552 121.110 120.500 0.097 0.000 2.073 187 R HA -0.046 4.293 4.340 -0.001 0.000 0.234 187 R C 2.433 178.785 176.300 0.086 0.000 1.134 187 R CA 1.784 57.926 56.100 0.069 0.000 0.952 187 R CB -0.294 30.038 30.300 0.053 0.000 0.850 187 R HN 0.316 nan 8.270 nan 0.000 0.433 188 K N 0.389 120.847 120.400 0.098 0.000 2.280 188 K HA -0.108 4.211 4.320 -0.001 0.000 0.202 188 K C 1.971 178.652 176.600 0.136 0.000 1.047 188 K CA 0.723 57.074 56.287 0.108 0.000 0.942 188 K CB -0.026 32.530 32.500 0.093 0.000 0.739 188 K HN 0.192 nan 8.250 nan 0.000 0.457 189 L N 1.020 122.342 121.223 0.166 0.000 2.049 189 L HA -0.084 4.256 4.340 -0.001 0.000 0.203 189 L C 1.769 178.687 176.870 0.079 0.000 1.074 189 L CA 1.553 56.491 54.840 0.163 0.000 0.749 189 L CB -0.840 41.347 42.059 0.212 0.000 0.907 189 L HN 0.259 nan 8.230 nan 0.000 0.439 190 L N -0.082 121.164 121.223 0.039 0.000 2.191 190 L HA -0.198 4.141 4.340 -0.001 0.000 0.212 190 L C 2.532 179.422 176.870 0.032 0.000 1.103 190 L CA 0.912 55.765 54.840 0.022 0.000 0.769 190 L CB -0.295 41.757 42.059 -0.011 0.000 0.908 190 L HN 0.383 nan 8.230 nan 0.000 0.438 191 E N -0.169 120.066 120.200 0.059 0.000 2.028 191 E HA -0.191 4.158 4.350 -0.001 0.000 0.191 191 E C 2.067 178.708 176.600 0.069 0.000 0.988 191 E CA 0.708 57.151 56.400 0.072 0.000 0.799 191 E CB 0.128 29.929 29.700 0.168 0.000 0.755 191 E HN 0.130 nan 8.360 nan 0.000 0.447 192 K N 0.774 121.239 120.400 0.108 0.000 2.280 192 K HA -0.076 4.243 4.320 -0.001 0.000 0.202 192 K C 1.921 178.586 176.600 0.110 0.000 1.047 192 K CA 0.432 56.764 56.287 0.074 0.000 0.942 192 K CB -0.141 32.378 32.500 0.031 0.000 0.739 192 K HN 0.039 nan 8.250 nan 0.000 0.457 193 V N 0.940 120.971 119.914 0.194 0.000 2.379 193 V HA -0.182 3.937 4.120 -0.001 0.000 0.245 193 V C 2.271 178.329 176.094 -0.060 0.000 1.044 193 V CA 1.215 63.625 62.300 0.182 0.000 1.036 193 V CB -0.227 31.681 31.823 0.141 0.000 0.664 193 V HN 0.178 nan 8.190 nan 0.000 0.453 194 I N 0.017 120.520 120.570 -0.111 0.000 2.226 194 I HA -0.245 3.925 4.170 -0.001 0.000 0.245 194 I C 2.524 178.486 176.117 -0.258 0.000 1.100 194 I CA 1.624 62.766 61.300 -0.263 0.000 1.374 194 I CB -0.388 37.296 38.000 -0.527 0.000 1.057 194 I HN 0.384 nan 8.210 nan 0.000 0.413 195 E N 0.056 120.171 120.200 -0.142 0.000 2.118 195 E HA -0.237 4.112 4.350 -0.001 0.000 0.195 195 E C 2.326 178.859 176.600 -0.111 0.000 0.992 195 E CA 1.576 57.964 56.400 -0.020 0.000 0.804 195 E CB -0.243 29.500 29.700 0.072 0.000 0.741 195 E HN 0.570 nan 8.360 nan 0.000 0.458 196 C N 0.704 119.881 119.300 -0.205 0.000 2.446 196 C HA -0.082 4.377 4.460 -0.001 0.000 0.277 196 C C 2.924 177.530 174.990 -0.642 0.000 1.275 196 C CA 1.151 59.980 59.018 -0.314 0.000 1.727 196 C CB -0.909 26.667 27.740 -0.273 0.000 2.010 196 C HN 0.489 nan 8.230 nan 0.000 0.486 197 S N 0.384 115.551 115.700 -0.888 0.000 2.603 197 S HA 0.095 4.564 4.470 -0.001 0.000 0.229 197 S C 1.326 175.786 174.600 -0.233 0.000 0.972 197 S CA 0.703 58.419 58.200 -0.807 0.000 0.935 197 S CB -0.606 62.258 63.200 -0.559 0.000 0.769 197 S HN 0.641 nan 8.310 nan 0.000 0.536 198 L N 0.670 121.796 121.223 -0.161 0.000 2.375 198 L HA 0.185 4.524 4.340 -0.001 0.000 0.215 198 L C 2.287 179.159 176.870 0.003 0.000 1.108 198 L CA 0.495 55.313 54.840 -0.037 0.000 0.830 198 L CB -0.920 41.143 42.059 0.007 0.000 0.959 198 L HN 0.497 nan 8.230 nan 0.000 0.457 199 S N 0.934 116.631 115.700 -0.004 0.000 2.850 199 S HA 0.239 4.708 4.470 -0.001 0.000 0.252 199 S C 1.043 175.693 174.600 0.083 0.000 1.410 199 S CA 0.545 58.775 58.200 0.051 0.000 1.006 199 S CB -0.221 63.031 63.200 0.086 0.000 0.912 199 S HN 0.280 nan 8.310 nan 0.000 0.533 200 R N -0.057 120.500 120.500 0.095 0.000 2.370 200 R HA 0.630 4.969 4.340 -0.001 0.000 0.309 200 R C 1.080 177.441 176.300 0.102 0.000 1.059 200 R CA 1.575 57.723 56.100 0.080 0.000 0.981 200 R CB -1.997 28.337 30.300 0.058 0.000 0.972 200 R HN 2.417 nan 8.270 nan 0.000 0.437 201 R N 0.000 120.548 120.500 0.081 0.000 2.786 201 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 201 R CA 0.000 56.145 56.100 0.075 0.000 0.921 201 R CB 0.000 30.322 30.300 0.037 0.000 0.687 201 R HN 0.000 nan 8.270 nan 0.000 0.535