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 2qbc_1_F DATA FIRST_RESID 1 DATA SEQUENCE AKLHDYYKDE VVKKLMTEFN YNSVMQVPRV EKITLNMGVG EAIADKKLLD DATA SEQUENCE NAAADLAAIS GQKPLITKAR KSVAGFKIRQ GYPIGCKVTL RGERMWEFFE DATA SEQUENCE RLITIAVPRI RDFRGLSAKS FDGRGNYSMG VREQIIFPEI DYDKVDRVRG DATA SEQUENCE LDITITTTAK SDEEGRALLA AFDFPFRK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.628 177.584 0.073 0.000 1.274 1 A CA 0.000 52.103 52.037 0.110 0.000 0.836 1 A CB 0.000 19.102 19.000 0.169 0.000 0.831 2 K N -0.078 120.358 120.400 0.060 0.000 1.988 2 K HA -0.183 4.137 4.320 0.000 0.000 0.221 2 K C 1.657 178.276 176.600 0.031 0.000 1.053 2 K CA 1.759 58.069 56.287 0.038 0.000 0.959 2 K CB -0.506 32.004 32.500 0.017 0.000 0.728 2 K HN 0.358 nan 8.250 nan 0.000 0.447 3 L N 1.466 122.688 121.223 -0.001 0.000 2.093 3 L HA -0.149 4.191 4.340 0.000 0.000 0.208 3 L C 2.585 179.384 176.870 -0.119 0.000 1.085 3 L CA 1.976 56.795 54.840 -0.036 0.000 0.755 3 L CB -1.093 40.959 42.059 -0.012 0.000 0.904 3 L HN 0.378 nan 8.230 nan 0.000 0.435 4 H N 0.647 119.375 119.070 -0.570 0.000 2.252 4 H HA -0.240 4.316 4.556 0.000 0.000 0.292 4 H C 1.794 176.930 175.328 -0.320 0.000 1.082 4 H CA 2.695 58.156 56.048 -0.977 0.000 1.229 4 H CB -0.254 28.980 29.762 -0.880 0.000 1.353 4 H HN 0.370 nan 8.280 nan 0.000 0.488 5 D N -1.005 119.248 120.400 -0.245 0.000 2.092 5 D HA -0.197 4.443 4.640 0.000 0.000 0.193 5 D C 2.020 178.291 176.300 -0.049 0.000 0.994 5 D CA 1.505 55.388 54.000 -0.194 0.000 0.828 5 D CB -0.754 40.003 40.800 -0.072 0.000 0.963 5 D HN 0.483 nan 8.370 nan 0.000 0.450 6 Y N 0.097 120.367 120.300 -0.050 0.000 2.173 6 Y HA -0.392 4.158 4.550 0.000 0.000 0.282 6 Y C 2.147 178.126 175.900 0.133 0.000 1.192 6 Y CA 1.640 59.769 58.100 0.049 0.000 1.176 6 Y CB -0.522 37.997 38.460 0.098 0.000 0.969 6 Y HN 0.142 nan 8.280 nan 0.000 0.519 7 Y N 1.340 121.764 120.300 0.207 0.000 2.070 7 Y HA -0.198 4.352 4.550 0.000 0.000 0.279 7 Y C 2.648 178.570 175.900 0.037 0.000 1.134 7 Y CA 2.377 60.629 58.100 0.254 0.000 1.113 7 Y CB -1.004 37.580 38.460 0.207 0.000 0.981 7 Y HN 0.041 nan 8.280 nan 0.000 0.487 8 K N 0.821 120.980 120.400 -0.402 0.000 2.001 8 K HA -0.247 4.073 4.320 0.000 0.000 0.223 8 K C 1.544 177.937 176.600 -0.345 0.000 1.055 8 K CA 2.488 58.487 56.287 -0.481 0.000 0.965 8 K CB -0.961 31.353 32.500 -0.310 0.000 0.730 8 K HN 0.540 nan 8.250 nan 0.000 0.449 9 D N 0.374 120.629 120.400 -0.243 0.000 2.074 9 D HA -0.167 4.473 4.640 0.000 0.000 0.221 9 D C 1.901 178.057 176.300 -0.239 0.000 0.972 9 D CA 0.585 54.464 54.000 -0.203 0.000 0.901 9 D CB -0.552 40.153 40.800 -0.159 0.000 1.047 9 D HN 0.319 nan 8.370 nan 0.000 0.453 10 E N 1.281 121.282 120.200 -0.331 0.000 2.045 10 E HA -0.163 4.187 4.350 0.000 0.000 0.212 10 E C 1.438 177.860 176.600 -0.296 0.000 1.039 10 E CA 0.916 57.061 56.400 -0.424 0.000 0.860 10 E CB -0.441 28.667 29.700 -0.986 0.000 0.776 10 E HN 0.008 nan 8.360 nan 0.000 0.467 11 V N -0.166 119.595 119.914 -0.256 0.000 3.898 11 V HA -0.089 4.031 4.120 0.000 0.000 0.270 11 V C 2.191 178.207 176.094 -0.131 0.000 0.952 11 V CA 0.518 62.790 62.300 -0.047 0.000 0.958 11 V CB 0.238 32.242 31.823 0.302 0.000 1.230 11 V HN 0.441 nan 8.190 nan 0.000 0.425 12 V N -1.052 118.814 119.914 -0.080 0.000 0.635 12 V HA -0.482 3.638 4.120 0.000 0.000 0.092 12 V C 2.144 178.240 176.094 0.002 0.000 1.463 12 V CA 3.123 65.362 62.300 -0.101 0.000 3.271 12 V CB -2.065 29.569 31.823 -0.315 0.000 0.530 12 V HN 1.066 nan 8.190 nan 0.000 0.535 13 K N 1.357 121.726 120.400 -0.053 0.000 2.074 13 K HA -0.217 4.103 4.320 0.000 0.000 0.209 13 K C 1.889 178.485 176.600 -0.006 0.000 1.048 13 K CA 2.219 58.490 56.287 -0.026 0.000 0.926 13 K CB -0.409 32.057 32.500 -0.057 0.000 0.713 13 K HN 0.510 nan 8.250 nan 0.000 0.444 14 K N 1.588 121.980 120.400 -0.014 0.000 2.074 14 K HA -0.119 4.201 4.320 0.000 0.000 0.209 14 K C 1.981 178.595 176.600 0.023 0.000 1.048 14 K CA 1.725 58.006 56.287 -0.009 0.000 0.926 14 K CB -0.272 32.222 32.500 -0.010 0.000 0.713 14 K HN 0.383 nan 8.250 nan 0.000 0.444 15 L N 0.051 121.341 121.223 0.111 0.000 2.131 15 L HA -0.104 4.236 4.340 0.000 0.000 0.206 15 L C 2.651 179.596 176.870 0.125 0.000 1.087 15 L CA 0.456 55.436 54.840 0.234 0.000 0.767 15 L CB -0.496 41.815 42.059 0.420 0.000 0.917 15 L HN 0.046 nan 8.230 nan 0.000 0.441 16 M N 0.308 119.986 119.600 0.130 0.000 2.149 16 M HA -0.143 4.337 4.480 0.000 0.000 0.261 16 M C 2.338 178.636 176.300 -0.004 0.000 1.064 16 M CA 2.287 57.644 55.300 0.095 0.000 1.102 16 M CB -1.357 31.294 32.600 0.084 0.000 1.369 16 M HN 0.471 nan 8.290 nan 0.000 0.408 17 T N -3.337 111.198 114.554 -0.030 0.000 3.107 17 T HA 0.074 4.424 4.350 0.000 0.000 0.249 17 T C 1.546 176.172 174.700 -0.124 0.000 1.096 17 T CA 0.237 62.299 62.100 -0.064 0.000 1.012 17 T CB 0.487 69.322 68.868 -0.054 0.000 0.977 17 T HN 0.149 nan 8.240 nan 0.000 0.527 18 E N 1.285 121.383 120.200 -0.170 0.000 2.045 18 E HA 0.188 4.538 4.350 0.000 0.000 0.195 18 E C 1.001 177.319 176.600 -0.470 0.000 0.953 18 E CA 0.592 56.780 56.400 -0.353 0.000 0.859 18 E CB -0.262 29.173 29.700 -0.443 0.000 0.854 18 E HN 0.570 nan 8.360 nan 0.000 0.471 19 F N 1.223 120.955 119.950 -0.364 0.000 2.811 19 F HA 0.125 4.652 4.527 0.000 0.000 0.301 19 F C 0.675 176.203 175.800 -0.453 0.000 1.151 19 F CA 0.522 58.243 58.000 -0.465 0.000 1.412 19 F CB -0.648 37.889 39.000 -0.772 0.000 1.113 19 F HN 0.105 nan 8.300 nan 0.000 0.579 20 N N 0.314 118.888 118.700 -0.211 0.000 2.681 20 N HA -0.279 4.462 4.740 0.000 0.000 0.259 20 N C -1.227 174.271 175.510 -0.021 0.000 1.066 20 N CA 0.122 53.115 53.050 -0.095 0.000 0.717 20 N CB -1.668 36.788 38.487 -0.051 0.000 0.885 20 N HN 0.168 nan 8.380 nan 0.000 0.547 21 Y N 1.254 121.614 120.300 0.100 0.000 2.480 21 Y HA 0.117 4.667 4.550 0.000 0.000 0.341 21 Y C 1.857 177.784 175.900 0.045 0.000 1.031 21 Y CA -0.639 57.504 58.100 0.072 0.000 1.295 21 Y CB 0.304 38.807 38.460 0.071 0.000 1.162 21 Y HN 0.418 nan 8.280 nan 0.000 0.523 22 N N 0.253 119.075 118.700 0.203 0.000 2.364 22 N HA -0.133 4.607 4.740 0.000 0.000 0.183 22 N C 0.251 175.816 175.510 0.091 0.000 1.022 22 N CA 0.590 53.708 53.050 0.113 0.000 0.883 22 N CB 0.217 38.755 38.487 0.085 0.000 0.965 22 N HN 0.355 nan 8.380 nan 0.000 0.438 23 S N -0.521 115.238 115.700 0.098 0.000 2.557 23 S HA 0.300 4.770 4.470 0.000 0.000 0.291 23 S C 0.632 175.259 174.600 0.044 0.000 1.116 23 S CA -0.783 57.449 58.200 0.053 0.000 0.992 23 S CB 1.783 64.999 63.200 0.027 0.000 1.028 23 S HN 0.011 nan 8.310 nan 0.000 0.484 24 V N 5.901 125.836 119.914 0.035 0.000 2.453 24 V HA -0.073 4.047 4.120 0.000 0.000 0.252 24 V C 1.363 177.461 176.094 0.006 0.000 1.068 24 V CA 2.021 64.335 62.300 0.024 0.000 1.070 24 V CB -0.480 31.348 31.823 0.008 0.000 0.664 24 V HN 0.890 nan 8.190 nan 0.000 0.461 25 M N 0.743 120.341 119.600 -0.002 0.000 3.663 25 M HA 0.236 4.716 4.480 0.000 0.000 0.198 25 M C 0.740 176.998 176.300 -0.070 0.000 1.365 25 M CA 0.648 55.941 55.300 -0.011 0.000 1.595 25 M CB -0.299 32.301 32.600 0.000 0.000 1.120 25 M HN 0.373 nan 8.290 nan 0.000 0.522 26 Q N -0.535 119.175 119.800 -0.149 0.000 2.010 26 Q HA 0.179 4.519 4.340 0.000 0.000 0.215 26 Q C -0.310 175.317 176.000 -0.621 0.000 0.697 26 Q CA 0.337 55.910 55.803 -0.383 0.000 0.855 26 Q CB 0.572 29.036 28.738 -0.458 0.000 1.235 26 Q HN 0.329 nan 8.270 nan 0.000 0.442 27 V N 2.175 121.896 119.914 -0.321 0.000 2.452 27 V HA 0.214 4.334 4.120 0.000 0.000 0.286 27 V C -2.338 173.798 176.094 0.070 0.000 0.995 27 V CA -1.260 61.002 62.300 -0.063 0.000 1.116 27 V CB -0.485 31.444 31.823 0.176 0.000 0.954 27 V HN 0.004 nan 8.190 nan 0.000 0.473 28 P HA 0.061 nan 4.420 nan 0.000 0.247 28 P C -0.115 177.283 177.300 0.163 0.000 1.141 28 P CA 0.594 63.733 63.100 0.066 0.000 0.858 28 P CB 0.132 31.863 31.700 0.051 0.000 0.804 29 R N 2.036 122.597 120.500 0.102 0.000 2.531 29 R HA 0.460 4.800 4.340 0.000 0.000 0.260 29 R C -0.250 176.021 176.300 -0.047 0.000 1.144 29 R CA -0.845 55.243 56.100 -0.021 0.000 1.171 29 R CB -0.001 30.352 30.300 0.089 0.000 1.199 29 R HN 0.100 nan 8.270 nan 0.000 0.594 30 V N 1.309 121.179 119.914 -0.073 0.000 2.368 30 V HA 0.156 4.276 4.120 0.000 0.000 0.266 30 V C -0.086 175.837 176.094 -0.286 0.000 1.045 30 V CA -0.397 61.785 62.300 -0.196 0.000 0.899 30 V CB 0.769 32.371 31.823 -0.369 0.000 1.006 30 V HN 0.595 nan 8.190 nan 0.000 0.470 31 E N 7.189 127.260 120.200 -0.214 0.000 2.026 31 E HA 0.258 4.608 4.350 0.000 0.000 0.253 31 E C 0.189 176.654 176.600 -0.225 0.000 1.056 31 E CA -0.530 55.760 56.400 -0.184 0.000 0.927 31 E CB -0.064 29.579 29.700 -0.094 0.000 1.172 31 E HN 0.602 nan 8.360 nan 0.000 0.445 32 K N 2.740 122.944 120.400 -0.327 0.000 7.390 32 K HA -0.244 4.076 4.320 0.000 0.000 0.590 32 K C -1.124 175.327 176.600 -0.249 0.000 2.585 32 K CA 0.890 56.995 56.287 -0.303 0.000 2.008 32 K CB -0.889 31.488 32.500 -0.204 0.000 1.971 32 K HN 0.527 nan 8.250 nan 0.000 0.280 33 I N 2.964 123.389 120.570 -0.241 0.000 2.713 33 I HA 0.108 4.278 4.170 0.000 0.000 0.300 33 I C 2.036 178.072 176.117 -0.135 0.000 1.009 33 I CA 0.408 61.618 61.300 -0.150 0.000 1.305 33 I CB 1.478 39.432 38.000 -0.076 0.000 1.430 33 I HN 0.951 nan 8.210 nan 0.000 0.546 34 T N 1.784 116.289 114.554 -0.083 0.000 3.156 34 T HA 0.389 4.739 4.350 0.000 0.000 0.236 34 T C 0.437 175.081 174.700 -0.093 0.000 0.978 34 T CA -0.252 61.800 62.100 -0.080 0.000 1.240 34 T CB -0.085 68.761 68.868 -0.037 0.000 0.951 34 T HN 0.384 nan 8.240 nan 0.000 0.420 35 L N 1.730 122.923 121.223 -0.051 0.000 0.595 35 L HA -0.180 4.160 4.340 0.000 0.000 0.356 35 L C 0.465 177.315 176.870 -0.034 0.000 1.004 35 L CA 0.483 55.296 54.840 -0.045 0.000 1.223 35 L CB -0.815 41.159 42.059 -0.142 0.000 0.049 35 L HN 0.691 nan 8.230 nan 0.000 0.097 36 N N 1.966 120.662 118.700 -0.007 0.000 2.994 36 N HA 0.149 4.889 4.740 0.000 0.000 0.287 36 N C 0.402 175.914 175.510 0.003 0.000 0.846 36 N CA 0.454 53.501 53.050 -0.005 0.000 1.256 36 N CB 0.404 38.893 38.487 0.004 0.000 1.330 36 N HN 0.671 nan 8.380 nan 0.000 1.205 37 M N 1.155 120.765 119.600 0.017 0.000 3.655 37 M HA -0.096 4.384 4.480 0.000 0.000 0.163 37 M C -0.822 175.483 176.300 0.009 0.000 1.450 37 M CA 0.590 55.902 55.300 0.020 0.000 0.973 37 M CB -1.197 31.421 32.600 0.029 0.000 1.310 37 M HN 0.413 nan 8.290 nan 0.000 0.488 38 G N 2.856 111.660 108.800 0.007 0.000 2.865 38 G HA2 0.376 4.336 3.960 0.000 0.000 0.292 38 G HA3 0.376 4.336 3.960 0.000 0.000 0.292 38 G C 0.632 175.530 174.900 -0.004 0.000 0.800 38 G CA 0.060 45.161 45.100 0.003 0.000 1.838 38 G HN 0.773 nan 8.290 nan 0.000 0.535 39 V N 3.537 123.448 119.914 -0.005 0.000 2.828 39 V HA 0.025 4.145 4.120 0.000 0.000 0.260 39 V C 2.282 178.365 176.094 -0.019 0.000 1.101 39 V CA 2.390 64.684 62.300 -0.011 0.000 1.123 39 V CB -0.924 30.893 31.823 -0.011 0.000 0.704 39 V HN 1.167 nan 8.190 nan 0.000 0.493 40 G N -0.227 108.564 108.800 -0.014 0.000 2.672 40 G HA2 -0.439 3.521 3.960 0.000 0.000 0.324 40 G HA3 -0.439 3.521 3.960 0.000 0.000 0.324 40 G C 0.507 175.396 174.900 -0.018 0.000 1.286 40 G CA 0.780 45.869 45.100 -0.018 0.000 1.004 40 G HN 0.548 nan 8.290 nan 0.000 0.548 41 E N -1.182 118.996 120.200 -0.038 0.000 3.566 41 E HA -0.380 3.970 4.350 0.000 0.000 0.485 41 E C 2.291 178.881 176.600 -0.017 0.000 1.666 41 E CA 3.896 60.279 56.400 -0.028 0.000 1.181 41 E CB -1.598 28.081 29.700 -0.035 0.000 1.166 41 E HN 2.503 nan 8.360 nan 0.000 0.391 42 A N -0.118 122.678 122.820 -0.040 0.000 1.283 42 A HA -0.409 3.911 4.320 0.000 0.000 0.229 42 A C 1.776 179.295 177.584 -0.107 0.000 0.488 42 A CA 3.637 55.630 52.037 -0.075 0.000 1.094 42 A CB -2.084 16.860 19.000 -0.093 0.000 1.470 42 A HN 0.899 nan 8.150 nan 0.000 0.723 43 I N 0.354 120.836 120.570 -0.148 0.000 2.285 43 I HA -0.172 3.998 4.170 0.000 0.000 0.253 43 I C 2.334 178.412 176.117 -0.064 0.000 1.104 43 I CA 2.910 64.111 61.300 -0.165 0.000 1.372 43 I CB -0.529 37.460 38.000 -0.018 0.000 1.057 43 I HN 0.947 nan 8.210 nan 0.000 0.431 44 A N -0.807 121.993 122.820 -0.035 0.000 1.862 44 A HA -0.073 4.247 4.320 0.000 0.000 0.211 44 A C 2.089 179.655 177.584 -0.029 0.000 1.220 44 A CA 1.633 53.658 52.037 -0.020 0.000 0.616 44 A CB -0.839 18.154 19.000 -0.012 0.000 0.878 44 A HN 0.494 nan 8.150 nan 0.000 0.453 45 D N -2.778 117.602 120.400 -0.034 0.000 2.394 45 D HA 0.122 4.762 4.640 0.000 0.000 0.226 45 D C 0.759 177.034 176.300 -0.041 0.000 0.990 45 D CA 0.666 54.647 54.000 -0.032 0.000 0.902 45 D CB 0.210 40.994 40.800 -0.026 0.000 1.038 45 D HN 0.278 nan 8.370 nan 0.000 0.499 46 K N -1.618 118.750 120.400 -0.052 0.000 3.595 46 K HA -0.303 4.017 4.320 0.000 0.000 0.284 46 K C 1.101 177.674 176.600 -0.045 0.000 1.150 46 K CA 1.478 57.729 56.287 -0.060 0.000 1.056 46 K CB -0.731 31.728 32.500 -0.068 0.000 1.354 46 K HN 0.062 nan 8.250 nan 0.000 0.448 47 K N 0.763 121.142 120.400 -0.035 0.000 2.284 47 K HA 0.143 4.463 4.320 0.000 0.000 0.198 47 K C 1.721 178.306 176.600 -0.024 0.000 1.048 47 K CA 0.867 57.137 56.287 -0.028 0.000 0.987 47 K CB 0.148 32.634 32.500 -0.023 0.000 0.800 47 K HN 0.396 nan 8.250 nan 0.000 0.486 48 L N -0.372 120.837 121.223 -0.024 0.000 2.456 48 L HA -0.001 4.339 4.340 0.000 0.000 0.224 48 L C 1.822 178.680 176.870 -0.019 0.000 1.148 48 L CA 0.866 55.695 54.840 -0.019 0.000 0.825 48 L CB -0.423 41.624 42.059 -0.020 0.000 0.937 48 L HN 0.090 nan 8.230 nan 0.000 0.450 49 L N 1.707 122.916 121.223 -0.025 0.000 2.007 49 L HA -0.137 4.203 4.340 0.000 0.000 0.205 49 L C 2.357 179.215 176.870 -0.020 0.000 1.073 49 L CA 2.400 57.226 54.840 -0.024 0.000 0.744 49 L CB -0.966 41.074 42.059 -0.032 0.000 0.898 49 L HN 0.538 nan 8.230 nan 0.000 0.435 50 D N -0.596 119.790 120.400 -0.023 0.000 2.149 50 D HA -0.263 4.377 4.640 0.000 0.000 0.198 50 D C 1.591 177.881 176.300 -0.017 0.000 0.990 50 D CA 1.619 55.606 54.000 -0.021 0.000 0.839 50 D CB -0.777 40.009 40.800 -0.023 0.000 0.948 50 D HN 0.566 nan 8.370 nan 0.000 0.460 51 N N 1.328 120.020 118.700 -0.015 0.000 2.043 51 N HA -0.129 4.611 4.740 0.000 0.000 0.193 51 N C 2.159 177.667 175.510 -0.003 0.000 1.037 51 N CA 1.306 54.350 53.050 -0.010 0.000 0.851 51 N CB -0.190 38.292 38.487 -0.008 0.000 1.027 51 N HN 0.202 nan 8.380 nan 0.000 0.422 52 A N 1.432 124.251 122.820 -0.002 0.000 1.908 52 A HA -0.083 4.237 4.320 0.000 0.000 0.218 52 A C 2.379 179.964 177.584 0.002 0.000 1.181 52 A CA 1.798 53.838 52.037 0.006 0.000 0.627 52 A CB -0.917 18.084 19.000 0.001 0.000 0.818 52 A HN 0.372 nan 8.150 nan 0.000 0.445 53 A N -0.005 122.810 122.820 -0.010 0.000 1.851 53 A HA 0.074 4.394 4.320 0.000 0.000 0.216 53 A C 2.585 180.157 177.584 -0.020 0.000 1.195 53 A CA 2.659 54.685 52.037 -0.018 0.000 0.622 53 A CB -1.337 17.649 19.000 -0.022 0.000 0.831 53 A HN 1.218 nan 8.150 nan 0.000 0.444 54 A N -0.246 122.563 122.820 -0.018 0.000 1.917 54 A HA -0.259 4.061 4.320 0.000 0.000 0.219 54 A C 1.745 179.320 177.584 -0.015 0.000 1.182 54 A CA 2.295 54.319 52.037 -0.022 0.000 0.633 54 A CB -0.975 18.013 19.000 -0.021 0.000 0.819 54 A HN 0.536 nan 8.150 nan 0.000 0.448 55 D N -0.937 119.465 120.400 0.004 0.000 2.221 55 D HA -0.113 4.527 4.640 0.000 0.000 0.204 55 D C 1.705 178.025 176.300 0.035 0.000 0.982 55 D CA 0.644 54.665 54.000 0.036 0.000 0.857 55 D CB 0.017 40.854 40.800 0.062 0.000 0.934 55 D HN 0.266 nan 8.370 nan 0.000 0.475 56 L N 0.089 121.314 121.223 0.004 0.000 2.127 56 L HA 0.189 4.529 4.340 0.000 0.000 0.203 56 L C 2.015 178.843 176.870 -0.070 0.000 1.080 56 L CA 0.952 55.777 54.840 -0.026 0.000 0.768 56 L CB -1.082 40.958 42.059 -0.031 0.000 0.924 56 L HN -0.025 nan 8.230 nan 0.000 0.444 57 A N -0.782 122.003 122.820 -0.058 0.000 2.259 57 A HA 0.053 4.373 4.320 0.000 0.000 0.212 57 A C 2.201 179.742 177.584 -0.072 0.000 1.178 57 A CA 1.279 53.276 52.037 -0.067 0.000 0.734 57 A CB -0.414 18.555 19.000 -0.051 0.000 0.774 57 A HN 0.458 nan 8.150 nan 0.000 0.481 58 A N 0.587 123.362 122.820 -0.074 0.000 1.864 58 A HA 0.145 4.465 4.320 0.000 0.000 0.213 58 A C 1.873 179.379 177.584 -0.130 0.000 1.266 58 A CA 0.947 52.932 52.037 -0.086 0.000 0.612 58 A CB -0.679 18.280 19.000 -0.068 0.000 0.940 58 A HN 0.501 nan 8.150 nan 0.000 0.463 59 I N 0.026 120.474 120.570 -0.204 0.000 2.423 59 I HA -0.121 4.049 4.170 0.000 0.000 0.254 59 I C 0.278 176.320 176.117 -0.125 0.000 1.151 59 I CA 0.782 61.919 61.300 -0.270 0.000 1.421 59 I CB -0.444 37.308 38.000 -0.413 0.000 1.079 59 I HN 0.013 nan 8.210 nan 0.000 0.431 60 S N 0.770 116.368 115.700 -0.170 0.000 2.552 60 S HA 0.467 4.937 4.470 0.000 0.000 0.314 60 S C 1.016 175.546 174.600 -0.115 0.000 1.099 60 S CA -0.449 57.639 58.200 -0.187 0.000 1.070 60 S CB 1.770 64.806 63.200 -0.272 0.000 0.998 60 S HN 0.382 nan 8.310 nan 0.000 0.474 61 G N 2.018 110.769 108.800 -0.083 0.000 2.535 61 G HA2 -0.095 3.865 3.960 0.000 0.000 0.218 61 G HA3 -0.095 3.865 3.960 0.000 0.000 0.218 61 G C 0.651 175.513 174.900 -0.062 0.000 1.122 61 G CA 0.428 45.492 45.100 -0.059 0.000 0.769 61 G HN 0.670 nan 8.290 nan 0.000 0.549 62 Q N 0.338 120.090 119.800 -0.080 0.000 2.221 62 Q HA 0.318 4.658 4.340 0.000 0.000 0.242 62 Q C -0.434 175.523 176.000 -0.071 0.000 0.940 62 Q CA -0.805 54.955 55.803 -0.072 0.000 0.896 62 Q CB 1.346 30.035 28.738 -0.082 0.000 1.226 62 Q HN 0.083 nan 8.270 nan 0.000 0.463 63 K N 2.076 122.442 120.400 -0.057 0.000 2.379 63 K HA 0.219 4.539 4.320 0.000 0.000 0.284 63 K C -2.175 174.392 176.600 -0.056 0.000 1.044 63 K CA -1.291 54.965 56.287 -0.051 0.000 0.974 63 K CB 0.143 32.619 32.500 -0.041 0.000 0.962 63 K HN 0.400 nan 8.250 nan 0.000 0.474 64 P HA -0.047 nan 4.420 nan 0.000 0.269 64 P C -1.002 176.272 177.300 -0.044 0.000 1.215 64 P CA -0.315 62.753 63.100 -0.054 0.000 0.780 64 P CB 0.427 32.099 31.700 -0.046 0.000 0.898 65 L N 4.570 125.767 121.223 -0.043 0.000 2.314 65 L HA 0.362 4.702 4.340 0.000 0.000 0.275 65 L C -0.183 176.672 176.870 -0.025 0.000 1.068 65 L CA -0.505 54.315 54.840 -0.034 0.000 0.894 65 L CB -0.527 41.510 42.059 -0.036 0.000 1.275 65 L HN 0.309 nan 8.230 nan 0.000 0.432 66 I N 5.009 125.566 120.570 -0.022 0.000 2.769 66 I HA 0.006 4.176 4.170 0.000 0.000 0.285 66 I C 0.556 176.668 176.117 -0.009 0.000 1.173 66 I CA 0.121 61.411 61.300 -0.016 0.000 1.389 66 I CB 0.234 38.224 38.000 -0.017 0.000 1.404 66 I HN 0.827 nan 8.210 nan 0.000 0.544 67 T N 4.459 119.011 114.554 -0.003 0.000 2.698 67 T HA 0.348 4.698 4.350 0.000 0.000 0.295 67 T C -0.088 174.623 174.700 0.018 0.000 1.007 67 T CA -0.546 61.558 62.100 0.006 0.000 0.980 67 T CB 1.273 70.146 68.868 0.009 0.000 1.036 67 T HN 0.580 nan 8.240 nan 0.000 0.526 68 K N -0.854 119.563 120.400 0.028 0.000 2.482 68 K HA 0.722 5.042 4.320 0.000 0.000 0.257 68 K C -0.458 176.179 176.600 0.063 0.000 0.969 68 K CA -0.567 55.748 56.287 0.048 0.000 0.842 68 K CB 1.957 34.480 32.500 0.039 0.000 1.359 68 K HN 0.935 nan 8.250 nan 0.000 0.441 69 A N 1.431 124.309 122.820 0.096 0.000 2.406 69 A HA 0.302 4.622 4.320 0.000 0.000 0.243 69 A C 0.557 178.173 177.584 0.053 0.000 1.082 69 A CA 0.238 52.328 52.037 0.089 0.000 0.786 69 A CB 0.493 19.564 19.000 0.120 0.000 1.029 69 A HN 0.741 nan 8.150 nan 0.000 0.495 70 R N 0.005 120.526 120.500 0.036 0.000 2.207 70 R HA 0.146 4.486 4.340 0.000 0.000 0.180 70 R C 1.835 178.139 176.300 0.007 0.000 1.445 70 R CA 0.639 56.751 56.100 0.020 0.000 1.217 70 R CB -0.486 29.824 30.300 0.017 0.000 1.135 70 R HN 0.808 nan 8.270 nan 0.000 0.481 71 K N 0.955 121.354 120.400 -0.001 0.000 2.283 71 K HA -0.096 4.224 4.320 0.000 0.000 0.202 71 K C 0.915 177.494 176.600 -0.035 0.000 1.048 71 K CA 1.543 57.819 56.287 -0.019 0.000 0.948 71 K CB 0.022 32.506 32.500 -0.026 0.000 0.742 71 K HN 0.369 nan 8.250 nan 0.000 0.458 72 S N -1.097 114.580 115.700 -0.039 0.000 2.260 72 S HA -0.217 4.253 4.470 0.000 0.000 0.243 72 S C 0.290 174.818 174.600 -0.119 0.000 1.065 72 S CA 1.470 59.622 58.200 -0.080 0.000 2.199 72 S CB -1.775 61.391 63.200 -0.056 0.000 1.307 72 S HN 0.125 nan 8.310 nan 0.000 0.497 73 V N 3.307 123.160 119.914 -0.102 0.000 2.814 73 V HA 0.563 4.683 4.120 0.000 0.000 0.307 73 V C 0.807 176.792 176.094 -0.183 0.000 1.089 73 V CA 0.715 62.938 62.300 -0.128 0.000 1.212 73 V CB 0.054 31.817 31.823 -0.100 0.000 0.912 73 V HN 1.636 nan 8.190 nan 0.000 0.497 74 A N 2.953 125.606 122.820 -0.278 0.000 2.456 74 A HA 0.670 4.990 4.320 0.000 0.000 0.294 74 A C 0.846 178.021 177.584 -0.681 0.000 1.057 74 A CA -0.118 51.602 52.037 -0.529 0.000 0.623 74 A CB 0.294 18.881 19.000 -0.689 0.000 1.338 74 A HN 1.193 nan 8.150 nan 0.000 0.464 75 G N -0.879 107.302 108.800 -1.032 0.000 2.708 75 G HA2 0.343 4.303 3.960 0.000 0.000 0.210 75 G HA3 0.343 4.303 3.960 0.000 0.000 0.210 75 G C 0.299 174.907 174.900 -0.487 0.000 1.141 75 G CA 1.620 46.326 45.100 -0.657 0.000 0.788 75 G HN 0.719 nan 8.290 nan 0.000 0.531 76 F N -1.871 118.052 119.950 -0.045 0.000 3.141 76 F HA 0.757 5.284 4.527 0.000 0.000 0.346 76 F C 0.979 176.731 175.800 -0.080 0.000 1.368 76 F CA -1.313 56.660 58.000 -0.045 0.000 1.063 76 F CB 0.223 39.202 39.000 -0.034 0.000 1.593 76 F HN -0.250 nan 8.300 nan 0.000 0.482 77 K N 0.091 120.598 120.400 0.178 0.000 2.780 77 K HA 0.491 4.811 4.320 0.000 0.000 0.169 77 K C -0.747 175.688 176.600 -0.275 0.000 1.121 77 K CA 0.423 56.694 56.287 -0.027 0.000 1.272 77 K CB -0.338 32.197 32.500 0.059 0.000 1.772 77 K HN 0.474 nan 8.250 nan 0.000 0.475 78 I N 0.026 120.037 120.570 -0.930 0.000 8.811 78 I HA -0.273 3.897 4.170 0.000 0.000 0.126 78 I C -0.311 175.340 176.117 -0.776 0.000 1.861 78 I CA 1.025 61.376 61.300 -1.581 0.000 2.041 78 I CB -0.544 37.144 38.000 -0.521 0.000 3.897 78 I HN 0.607 nan 8.210 nan 0.000 0.170 79 R N 3.113 123.294 120.500 -0.532 0.000 3.121 79 R HA 0.622 4.962 4.340 0.000 0.000 0.242 79 R C 0.619 176.947 176.300 0.047 0.000 1.402 79 R CA -0.747 55.315 56.100 -0.063 0.000 1.042 79 R CB 0.045 30.413 30.300 0.113 0.000 1.410 79 R HN 0.552 nan 8.270 nan 0.000 0.494 80 Q N 0.666 120.503 119.800 0.061 0.000 1.943 80 Q HA -0.171 4.169 4.340 0.000 0.000 0.213 80 Q C 1.468 177.522 176.000 0.090 0.000 1.017 80 Q CA 2.695 58.533 55.803 0.058 0.000 0.874 80 Q CB -1.069 27.696 28.738 0.046 0.000 0.960 80 Q HN 0.721 nan 8.270 nan 0.000 0.417 81 G N -1.493 107.374 108.800 0.113 0.000 2.752 81 G HA2 -0.234 3.726 3.960 0.000 0.000 0.209 81 G HA3 -0.234 3.726 3.960 0.000 0.000 0.209 81 G C -0.544 174.468 174.900 0.187 0.000 1.392 81 G CA 0.435 45.600 45.100 0.108 0.000 0.873 81 G HN 0.613 nan 8.290 nan 0.000 0.586 82 Y N 0.880 121.188 120.300 0.012 0.000 2.900 82 Y HA -0.122 4.428 4.550 0.000 0.000 0.146 82 Y C -1.970 173.936 175.900 0.010 0.000 1.748 82 Y CA -0.260 57.849 58.100 0.015 0.000 0.997 82 Y CB -1.189 37.288 38.460 0.028 0.000 1.596 82 Y HN 0.178 nan 8.280 nan 0.000 0.335 83 P HA 0.100 nan 4.420 nan 0.000 0.266 83 P C 0.505 177.829 177.300 0.041 0.000 1.195 83 P CA 0.706 63.817 63.100 0.018 0.000 0.768 83 P CB 0.635 32.316 31.700 -0.031 0.000 0.838 84 I N 0.327 120.924 120.570 0.045 0.000 4.398 84 I HA 0.316 4.486 4.170 0.000 0.000 0.310 84 I C 1.175 177.301 176.117 0.016 0.000 1.232 84 I CA 0.302 61.627 61.300 0.043 0.000 1.312 84 I CB 0.490 38.527 38.000 0.063 0.000 1.347 84 I HN 0.475 nan 8.210 nan 0.000 0.454 85 G N 0.512 109.318 108.800 0.011 0.000 2.677 85 G HA2 0.488 4.448 3.960 0.000 0.000 0.283 85 G HA3 0.488 4.448 3.960 0.000 0.000 0.283 85 G C -1.701 173.196 174.900 -0.005 0.000 1.221 85 G CA -0.026 45.075 45.100 0.001 0.000 0.851 85 G HN 0.156 nan 8.290 nan 0.000 0.504 86 C N 0.216 119.510 119.300 -0.010 0.000 3.102 86 C HA 0.557 5.017 4.460 0.000 0.000 0.363 86 C C 0.925 175.899 174.990 -0.027 0.000 1.048 86 C CA -0.950 58.056 59.018 -0.020 0.000 1.330 86 C CB 0.217 27.942 27.740 -0.024 0.000 1.771 86 C HN 1.171 nan 8.230 nan 0.000 0.526 87 K N 2.050 122.432 120.400 -0.030 0.000 1.974 87 K HA 0.118 4.438 4.320 0.000 0.000 0.226 87 K C 0.380 176.941 176.600 -0.067 0.000 1.039 87 K CA 1.515 57.778 56.287 -0.040 0.000 1.022 87 K CB -0.614 31.864 32.500 -0.037 0.000 0.746 87 K HN 1.273 nan 8.250 nan 0.000 0.445 88 V N 2.004 121.872 119.914 -0.077 0.000 4.700 88 V HA -0.192 3.928 4.120 0.000 0.000 0.388 88 V C 0.231 176.237 176.094 -0.146 0.000 0.654 88 V CA 0.549 62.785 62.300 -0.108 0.000 1.587 88 V CB -2.728 29.023 31.823 -0.120 0.000 1.932 88 V HN 0.857 nan 8.190 nan 0.000 0.480 89 T N 2.536 117.012 114.554 -0.130 0.000 2.698 89 T HA 0.728 5.078 4.350 0.000 0.000 0.295 89 T C -0.115 174.469 174.700 -0.193 0.000 1.007 89 T CA -0.718 61.291 62.100 -0.151 0.000 0.980 89 T CB 1.533 70.331 68.868 -0.117 0.000 1.036 89 T HN 0.422 nan 8.240 nan 0.000 0.526 90 L N 0.995 122.093 121.223 -0.208 0.000 2.333 90 L HA 0.584 4.924 4.340 0.000 0.000 0.269 90 L C -0.095 176.657 176.870 -0.196 0.000 1.010 90 L CA -0.866 53.843 54.840 -0.219 0.000 0.818 90 L CB 2.013 43.922 42.059 -0.251 0.000 1.306 90 L HN 0.837 nan 8.230 nan 0.000 0.430 91 R N 1.113 121.514 120.500 -0.165 0.000 2.409 91 R HA 0.474 4.814 4.340 0.000 0.000 0.313 91 R C 0.659 176.874 176.300 -0.141 0.000 0.953 91 R CA -0.123 55.886 56.100 -0.151 0.000 0.849 91 R CB 0.487 30.731 30.300 -0.095 0.000 1.171 91 R HN 0.770 nan 8.270 nan 0.000 0.458 92 G N 3.309 111.970 108.800 -0.231 0.000 3.023 92 G HA2 -0.470 3.490 3.960 0.000 0.000 0.311 92 G HA3 -0.470 3.490 3.960 0.000 0.000 0.311 92 G C 1.021 176.006 174.900 0.142 0.000 1.098 92 G CA 1.286 46.311 45.100 -0.125 0.000 1.027 92 G HN 0.645 nan 8.290 nan 0.000 0.991 93 E N 0.062 120.336 120.200 0.124 0.000 2.019 93 E HA -0.219 4.131 4.350 0.000 0.000 0.208 93 E C 2.554 179.226 176.600 0.119 0.000 1.030 93 E CA 1.798 58.272 56.400 0.124 0.000 0.856 93 E CB -0.496 29.239 29.700 0.058 0.000 0.781 93 E HN 0.437 nan 8.360 nan 0.000 0.471 94 R N 0.667 121.198 120.500 0.051 0.000 2.159 94 R HA -0.080 4.260 4.340 0.000 0.000 0.237 94 R C 2.285 178.624 176.300 0.064 0.000 1.131 94 R CA 1.261 57.386 56.100 0.042 0.000 0.982 94 R CB -0.450 29.839 30.300 -0.018 0.000 0.868 94 R HN 0.260 nan 8.270 nan 0.000 0.453 95 M N -1.128 118.469 119.600 -0.005 0.000 2.218 95 M HA -0.218 4.262 4.480 0.000 0.000 0.262 95 M C 1.445 177.791 176.300 0.077 0.000 1.081 95 M CA 1.882 57.132 55.300 -0.083 0.000 1.100 95 M CB -0.567 31.802 32.600 -0.384 0.000 1.258 95 M HN 0.247 nan 8.290 nan 0.000 0.438 96 W N 1.019 122.370 121.300 0.084 0.000 2.318 96 W HA -0.256 4.404 4.660 0.000 0.000 0.313 96 W C 2.354 178.952 176.519 0.133 0.000 1.221 96 W CA 1.800 59.236 57.345 0.152 0.000 1.266 96 W CB -1.306 28.210 29.460 0.094 0.000 1.150 96 W HN 0.522 nan 8.180 nan 0.000 0.496 97 E N 0.272 120.663 120.200 0.319 0.000 2.097 97 E HA -0.271 4.079 4.350 0.000 0.000 0.196 97 E C 2.061 178.754 176.600 0.154 0.000 1.000 97 E CA 1.645 58.156 56.400 0.184 0.000 0.804 97 E CB -0.899 28.886 29.700 0.142 0.000 0.740 97 E HN 0.246 nan 8.360 nan 0.000 0.454 98 F N 0.469 120.449 119.950 0.051 0.000 2.128 98 F HA -0.106 4.421 4.527 0.000 0.000 0.295 98 F C 2.068 177.904 175.800 0.061 0.000 1.100 98 F CA 1.094 59.100 58.000 0.010 0.000 1.260 98 F CB -0.661 38.324 39.000 -0.024 0.000 1.009 98 F HN 0.028 nan 8.300 nan 0.000 0.476 99 F N 1.415 121.338 119.950 -0.044 0.000 2.449 99 F HA -0.107 4.420 4.527 0.000 0.000 0.299 99 F C 1.936 177.608 175.800 -0.212 0.000 1.092 99 F CA 1.464 59.371 58.000 -0.155 0.000 1.446 99 F CB -0.584 38.383 39.000 -0.055 0.000 1.084 99 F HN 0.097 nan 8.300 nan 0.000 0.567 100 E N 0.280 120.378 120.200 -0.169 0.000 2.038 100 E HA -0.027 4.323 4.350 0.000 0.000 0.190 100 E C 2.320 178.749 176.600 -0.286 0.000 0.967 100 E CA 0.850 57.105 56.400 -0.242 0.000 0.816 100 E CB -0.427 29.218 29.700 -0.091 0.000 0.784 100 E HN 0.248 nan 8.360 nan 0.000 0.456 101 R N 0.188 120.540 120.500 -0.248 0.000 2.316 101 R HA -0.070 4.270 4.340 0.000 0.000 0.232 101 R C 0.146 176.241 176.300 -0.342 0.000 1.137 101 R CA 0.338 56.290 56.100 -0.246 0.000 1.012 101 R CB -0.200 29.976 30.300 -0.206 0.000 0.859 101 R HN 0.133 nan 8.270 nan 0.000 0.474 102 L N 0.841 121.769 121.223 -0.491 0.000 2.309 102 L HA 0.186 4.526 4.340 0.000 0.000 0.282 102 L C 0.769 177.355 176.870 -0.472 0.000 1.036 102 L CA 0.093 54.637 54.840 -0.492 0.000 0.806 102 L CB 1.111 42.788 42.059 -0.637 0.000 1.220 102 L HN 0.359 nan 8.230 nan 0.000 0.429 103 I N 1.650 121.975 120.570 -0.407 0.000 4.157 103 I HA -0.415 3.755 4.170 0.000 0.000 0.103 103 I C 1.279 177.226 176.117 -0.283 0.000 0.480 103 I CA 1.513 62.562 61.300 -0.419 0.000 1.214 103 I CB -0.852 36.765 38.000 -0.638 0.000 1.076 103 I HN 0.720 nan 8.210 nan 0.000 0.181 104 T N 0.076 114.464 114.554 -0.277 0.000 3.051 104 T HA 0.336 4.686 4.350 0.000 0.000 0.255 104 T C 1.466 176.086 174.700 -0.133 0.000 1.085 104 T CA 1.556 63.543 62.100 -0.189 0.000 1.109 104 T CB 0.349 69.100 68.868 -0.196 0.000 0.921 104 T HN 0.486 nan 8.240 nan 0.000 0.488 105 I N -0.796 119.691 120.570 -0.138 0.000 5.010 105 I HA 0.302 4.472 4.170 0.000 0.000 0.329 105 I C 2.267 178.350 176.117 -0.057 0.000 1.229 105 I CA 0.157 61.408 61.300 -0.081 0.000 1.399 105 I CB -0.126 37.838 38.000 -0.059 0.000 1.459 105 I HN 0.051 nan 8.210 nan 0.000 0.500 106 A N 1.487 124.259 122.820 -0.080 0.000 1.821 106 A HA -0.088 4.232 4.320 0.000 0.000 0.215 106 A C 2.242 179.759 177.584 -0.112 0.000 1.214 106 A CA 1.964 53.994 52.037 -0.012 0.000 0.608 106 A CB -0.995 18.001 19.000 -0.008 0.000 0.862 106 A HN 0.080 nan 8.150 nan 0.000 0.448 107 V N 0.908 120.697 119.914 -0.208 0.000 2.380 107 V HA -0.197 3.923 4.120 0.000 0.000 0.251 107 V C -0.220 175.764 176.094 -0.184 0.000 1.063 107 V CA 2.592 64.703 62.300 -0.314 0.000 1.055 107 V CB -1.756 29.798 31.823 -0.448 0.000 0.657 107 V HN 0.398 nan 8.190 nan 0.000 0.455 108 P HA -0.144 nan 4.420 nan 0.000 0.215 108 P C 1.288 178.578 177.300 -0.018 0.000 1.153 108 P CA 0.984 64.070 63.100 -0.023 0.000 0.853 108 P CB -0.111 31.565 31.700 -0.040 0.000 0.788 109 R N 1.369 121.842 120.500 -0.045 0.000 4.860 109 R HA 0.058 4.398 4.340 0.000 0.000 0.191 109 R C 0.796 177.062 176.300 -0.057 0.000 1.936 109 R CA -0.371 55.701 56.100 -0.046 0.000 1.609 109 R CB -1.903 28.372 30.300 -0.042 0.000 1.392 109 R HN 0.306 nan 8.270 nan 0.000 0.844 110 I N -0.812 119.747 120.570 -0.018 0.000 2.905 110 I HA -0.070 4.100 4.170 0.000 0.000 0.182 110 I C 0.317 176.430 176.117 -0.007 0.000 1.387 110 I CA 0.148 61.453 61.300 0.009 0.000 0.729 110 I CB 0.473 38.553 38.000 0.134 0.000 1.777 110 I HN 0.101 nan 8.210 nan 0.000 1.051 111 R N -1.351 119.164 120.500 0.025 0.000 2.702 111 R HA 0.277 4.617 4.340 0.000 0.000 0.223 111 R C -0.331 175.988 176.300 0.031 0.000 0.953 111 R CA 0.366 56.471 56.100 0.008 0.000 1.068 111 R CB 0.201 30.496 30.300 -0.009 0.000 1.600 111 R HN 0.803 nan 8.270 nan 0.000 0.602 112 D N -1.162 119.281 120.400 0.071 0.000 3.982 112 D HA -0.011 4.629 4.640 0.000 0.000 0.231 112 D C -1.238 175.127 176.300 0.108 0.000 0.891 112 D CA -0.324 53.714 54.000 0.063 0.000 0.755 112 D CB -0.233 40.589 40.800 0.037 0.000 1.742 112 D HN -0.022 nan 8.370 nan 0.000 0.300 113 F N 1.940 121.879 119.950 -0.019 0.000 2.604 113 F HA 0.315 4.842 4.527 0.000 0.000 0.393 113 F C 0.724 176.522 175.800 -0.003 0.000 1.043 113 F CA 0.673 58.666 58.000 -0.013 0.000 1.227 113 F CB 0.597 39.584 39.000 -0.021 0.000 1.016 113 F HN -0.051 nan 8.300 nan 0.000 0.556 114 R N 3.450 123.667 120.500 -0.472 0.000 2.579 114 R HA 0.423 4.763 4.340 0.000 0.000 0.386 114 R C -0.904 175.114 176.300 -0.471 0.000 1.065 114 R CA 0.145 55.955 56.100 -0.483 0.000 1.143 114 R CB 0.484 30.670 30.300 -0.189 0.000 1.357 114 R HN 1.008 nan 8.270 nan 0.000 0.644 115 G N 1.094 109.409 108.800 -0.810 0.000 3.162 115 G HA2 0.064 4.024 3.960 0.000 0.000 0.599 115 G HA3 0.064 4.024 3.960 0.000 0.000 0.599 115 G C -1.860 173.169 174.900 0.215 0.000 1.335 115 G CA -0.639 44.320 45.100 -0.235 0.000 1.091 115 G HN 0.208 nan 8.290 nan 0.000 0.570 116 L N 2.581 124.081 121.223 0.461 0.000 2.334 116 L HA 0.892 5.232 4.340 0.000 0.000 0.277 116 L C 0.885 177.872 176.870 0.195 0.000 1.075 116 L CA -0.169 54.905 54.840 0.389 0.000 0.804 116 L CB 1.695 43.924 42.059 0.284 0.000 1.174 116 L HN 0.885 nan 8.230 nan 0.000 0.438 117 S N 2.716 118.478 115.700 0.105 0.000 2.560 117 S HA 0.406 4.876 4.470 0.000 0.000 0.276 117 S C 0.791 175.458 174.600 0.113 0.000 1.350 117 S CA 0.274 58.512 58.200 0.064 0.000 1.024 117 S CB 0.509 63.703 63.200 -0.011 0.000 0.864 117 S HN 1.028 nan 8.310 nan 0.000 0.536 118 A N 3.007 125.902 122.820 0.124 0.000 2.571 118 A HA 0.431 4.751 4.320 0.000 0.000 0.274 118 A C 0.607 178.066 177.584 -0.208 0.000 1.196 118 A CA -0.384 51.816 52.037 0.271 0.000 0.957 118 A CB 0.128 19.307 19.000 0.299 0.000 1.150 118 A HN 0.742 nan 8.150 nan 0.000 0.539 119 K N -0.110 119.960 120.400 -0.550 0.000 2.536 119 K HA 0.092 4.412 4.320 0.000 0.000 0.203 119 K C 1.107 177.033 176.600 -1.123 0.000 1.063 119 K CA 0.679 56.144 56.287 -1.371 0.000 1.063 119 K CB 0.717 32.916 32.500 -0.501 0.000 0.843 119 K HN 0.306 nan 8.250 nan 0.000 0.521 120 S N 0.768 116.074 115.700 -0.656 0.000 2.603 120 S HA -0.013 4.457 4.470 0.000 0.000 0.229 120 S C 0.621 175.020 174.600 -0.335 0.000 0.972 120 S CA -0.504 57.510 58.200 -0.312 0.000 0.935 120 S CB -1.051 62.102 63.200 -0.078 0.000 0.769 120 S HN 0.348 nan 8.310 nan 0.000 0.536 121 F N 0.796 120.444 119.950 -0.504 0.000 2.440 121 F HA 0.525 5.052 4.527 0.000 0.000 0.323 121 F C 0.999 176.603 175.800 -0.326 0.000 1.192 121 F CA -1.279 56.246 58.000 -0.791 0.000 1.252 121 F CB 0.404 38.614 39.000 -1.315 0.000 1.214 121 F HN -0.166 nan 8.300 nan 0.000 0.578 122 D N 0.415 120.852 120.400 0.062 0.000 2.278 122 D HA 0.226 4.866 4.640 0.000 0.000 0.228 122 D C 1.693 177.996 176.300 0.005 0.000 1.020 122 D CA 1.395 55.424 54.000 0.049 0.000 0.922 122 D CB -0.382 40.431 40.800 0.022 0.000 1.051 122 D HN 0.839 nan 8.370 nan 0.000 0.452 123 G N -0.937 107.815 108.800 -0.080 0.000 4.248 123 G HA2 -0.110 3.850 3.960 0.000 0.000 0.218 123 G HA3 -0.110 3.850 3.960 0.000 0.000 0.218 123 G C 1.202 176.033 174.900 -0.114 0.000 0.790 123 G CA -0.163 44.852 45.100 -0.141 0.000 0.844 123 G HN 0.082 nan 8.290 nan 0.000 0.588 124 R N 0.520 120.983 120.500 -0.062 0.000 2.265 124 R HA 0.465 4.805 4.340 0.000 0.000 0.194 124 R C 1.814 178.104 176.300 -0.017 0.000 0.931 124 R CA 1.870 57.949 56.100 -0.035 0.000 1.032 124 R CB 0.153 30.446 30.300 -0.013 0.000 0.980 124 R HN 0.880 nan 8.270 nan 0.000 0.497 125 G N -1.009 107.793 108.800 0.004 0.000 2.624 125 G HA2 -0.208 3.752 3.960 0.000 0.000 0.190 125 G HA3 -0.208 3.752 3.960 0.000 0.000 0.190 125 G C -0.662 174.397 174.900 0.265 0.000 1.008 125 G CA -0.285 44.876 45.100 0.101 0.000 0.731 125 G HN 0.338 nan 8.290 nan 0.000 0.478 126 N N 0.567 119.377 118.700 0.184 0.000 2.525 126 N HA 0.607 5.347 4.740 0.000 0.000 0.271 126 N C -0.685 175.023 175.510 0.331 0.000 1.194 126 N CA 0.193 53.392 53.050 0.250 0.000 0.964 126 N CB 0.638 39.195 38.487 0.117 0.000 1.126 126 N HN 0.259 nan 8.380 nan 0.000 0.452 127 Y N -0.453 119.906 120.300 0.098 0.000 2.602 127 Y HA 0.680 5.230 4.550 0.000 0.000 0.330 127 Y C 0.145 176.089 175.900 0.072 0.000 1.114 127 Y CA -1.101 57.066 58.100 0.111 0.000 1.182 127 Y CB 1.612 40.127 38.460 0.092 0.000 1.305 127 Y HN 0.585 nan 8.280 nan 0.000 0.502 128 S N 1.075 116.890 115.700 0.192 0.000 2.582 128 S HA 0.743 5.213 4.470 0.000 0.000 0.287 128 S C -1.389 173.262 174.600 0.084 0.000 1.146 128 S CA -1.033 57.239 58.200 0.120 0.000 0.941 128 S CB 0.600 63.845 63.200 0.075 0.000 1.115 128 S HN 0.573 nan 8.310 nan 0.000 0.458 129 M N 1.022 120.673 119.600 0.086 0.000 2.265 129 M HA 0.646 5.126 4.480 0.000 0.000 0.251 129 M C -0.228 176.102 176.300 0.049 0.000 1.005 129 M CA -0.546 54.787 55.300 0.054 0.000 0.998 129 M CB 1.494 34.125 32.600 0.052 0.000 2.070 129 M HN 0.756 nan 8.290 nan 0.000 0.476 130 G N 1.613 110.432 108.800 0.032 0.000 2.364 130 G HA2 0.440 4.400 3.960 0.000 0.000 0.267 130 G HA3 0.440 4.400 3.960 0.000 0.000 0.267 130 G C 0.909 175.814 174.900 0.007 0.000 1.233 130 G CA -0.570 44.547 45.100 0.027 0.000 0.885 130 G HN 1.132 nan 8.290 nan 0.000 0.490 131 V N 1.134 121.049 119.914 0.001 0.000 3.140 131 V HA -0.145 3.975 4.120 0.000 0.000 0.269 131 V C 1.927 177.994 176.094 -0.044 0.000 1.149 131 V CA 1.394 63.669 62.300 -0.040 0.000 1.162 131 V CB -0.890 30.894 31.823 -0.064 0.000 0.756 131 V HN 0.923 nan 8.190 nan 0.000 0.523 132 R N -0.222 120.264 120.500 -0.023 0.000 3.943 132 R HA -0.209 4.131 4.340 0.000 0.000 0.459 132 R C 0.487 176.767 176.300 -0.033 0.000 0.939 132 R CA 1.923 58.010 56.100 -0.021 0.000 1.515 132 R CB -1.478 28.812 30.300 -0.017 0.000 2.164 132 R HN 0.962 nan 8.270 nan 0.000 0.516 133 E N 0.824 120.990 120.200 -0.057 0.000 2.649 133 E HA 0.014 4.364 4.350 0.000 0.000 0.308 133 E C -1.292 175.221 176.600 -0.146 0.000 1.017 133 E CA -0.295 56.059 56.400 -0.077 0.000 0.848 133 E CB 0.987 30.646 29.700 -0.068 0.000 1.240 133 E HN 0.157 nan 8.360 nan 0.000 0.421 134 Q N 5.072 124.779 119.800 -0.157 0.000 2.256 134 Q HA 0.027 4.367 4.340 0.000 0.000 0.281 134 Q C 1.109 176.840 176.000 -0.447 0.000 1.162 134 Q CA 0.184 55.794 55.803 -0.320 0.000 0.943 134 Q CB -0.162 28.486 28.738 -0.151 0.000 1.195 134 Q HN 0.596 nan 8.270 nan 0.000 0.403 135 I N 3.307 123.458 120.570 -0.698 0.000 3.434 135 I HA -0.164 4.006 4.170 0.000 0.000 0.308 135 I C 0.356 176.242 176.117 -0.385 0.000 1.269 135 I CA 0.163 61.167 61.300 -0.492 0.000 1.265 135 I CB -0.354 37.378 38.000 -0.447 0.000 1.005 135 I HN 0.703 nan 8.210 nan 0.000 0.554 136 I N -0.629 119.728 120.570 -0.354 0.000 5.742 136 I HA -0.346 3.824 4.170 0.000 0.000 0.228 136 I C 0.837 177.126 176.117 0.285 0.000 1.807 136 I CA 0.608 61.909 61.300 0.002 0.000 1.937 136 I CB -3.323 34.719 38.000 0.070 0.000 3.356 136 I HN 0.595 nan 8.210 nan 0.000 0.226 137 F N 1.297 121.328 119.950 0.134 0.000 2.668 137 F HA 0.198 4.725 4.527 0.000 0.000 0.338 137 F C -1.070 174.885 175.800 0.259 0.000 1.194 137 F CA -1.797 56.300 58.000 0.162 0.000 1.385 137 F CB -1.108 37.931 39.000 0.064 0.000 1.088 137 F HN -0.105 nan 8.300 nan 0.000 0.624 138 P HA -0.207 nan 4.420 nan 0.000 0.071 138 P C -0.486 176.807 177.300 -0.011 0.000 0.576 138 P CA 1.094 64.382 63.100 0.313 0.000 1.101 138 P CB -0.199 31.595 31.700 0.157 0.000 1.695 139 E N 1.238 121.288 120.200 -0.251 0.000 2.281 139 E HA 0.352 4.702 4.350 0.000 0.000 0.257 139 E C 0.426 176.771 176.600 -0.425 0.000 0.971 139 E CA -1.353 54.916 56.400 -0.218 0.000 0.839 139 E CB 1.173 30.850 29.700 -0.039 0.000 1.238 139 E HN 0.107 nan 8.360 nan 0.000 0.412 140 I N 2.580 123.010 120.570 -0.233 0.000 2.574 140 I HA -0.062 4.108 4.170 0.000 0.000 0.291 140 I C -0.214 175.771 176.117 -0.220 0.000 1.131 140 I CA 0.513 61.693 61.300 -0.200 0.000 1.352 140 I CB -0.335 37.603 38.000 -0.104 0.000 1.431 140 I HN 0.305 nan 8.210 nan 0.000 0.543 141 D N 4.981 125.213 120.400 -0.279 0.000 3.508 141 D HA -0.227 4.413 4.640 0.000 0.000 0.232 141 D C 0.669 176.904 176.300 -0.109 0.000 1.131 141 D CA 0.627 54.540 54.000 -0.144 0.000 1.040 141 D CB -0.408 40.366 40.800 -0.043 0.000 0.879 141 D HN 0.559 nan 8.370 nan 0.000 0.407 142 Y N 0.651 120.967 120.300 0.028 0.000 2.264 142 Y HA -0.291 4.259 4.550 0.000 0.000 0.282 142 Y C 2.360 178.270 175.900 0.016 0.000 1.204 142 Y CA 1.900 60.018 58.100 0.029 0.000 1.228 142 Y CB -0.322 38.155 38.460 0.028 0.000 0.971 142 Y HN 0.429 nan 8.280 nan 0.000 0.538 143 D N 0.125 120.624 120.400 0.165 0.000 2.277 143 D HA -0.052 4.588 4.640 0.000 0.000 0.209 143 D C 0.457 176.786 176.300 0.049 0.000 0.970 143 D CA 0.466 54.522 54.000 0.093 0.000 0.874 143 D CB -0.376 40.473 40.800 0.081 0.000 0.982 143 D HN 0.285 nan 8.370 nan 0.000 0.504 144 K N 1.645 122.065 120.400 0.034 0.000 3.165 144 K HA 0.265 4.585 4.320 0.000 0.000 0.259 144 K C 0.070 176.668 176.600 -0.003 0.000 1.282 144 K CA -0.319 55.974 56.287 0.011 0.000 1.259 144 K CB 0.876 33.378 32.500 0.004 0.000 1.546 144 K HN 0.143 nan 8.250 nan 0.000 0.384 145 V N -3.344 116.573 119.914 0.005 0.000 3.204 145 V HA 0.426 4.546 4.120 0.000 0.000 0.316 145 V C -0.121 175.975 176.094 0.003 0.000 1.160 145 V CA -1.294 61.005 62.300 -0.001 0.000 1.044 145 V CB 1.624 33.452 31.823 0.008 0.000 1.136 145 V HN 0.108 nan 8.190 nan 0.000 0.455 146 D N 0.770 121.172 120.400 0.002 0.000 2.344 146 D HA 0.155 4.795 4.640 0.000 0.000 0.244 146 D C 0.404 176.706 176.300 0.003 0.000 1.134 146 D CA -0.458 53.543 54.000 0.001 0.000 0.930 146 D CB 0.857 41.657 40.800 -0.001 0.000 1.175 146 D HN 0.787 nan 8.370 nan 0.000 0.437 147 R N 3.158 123.658 120.500 -0.000 0.000 2.513 147 R HA 0.085 4.425 4.340 0.000 0.000 0.333 147 R C 0.600 176.898 176.300 -0.003 0.000 0.925 147 R CA 0.346 56.445 56.100 -0.002 0.000 1.072 147 R CB -1.195 29.102 30.300 -0.004 0.000 0.914 147 R HN 0.483 nan 8.270 nan 0.000 0.408 148 V N 2.930 122.842 119.914 -0.004 0.000 0.757 148 V HA -0.381 3.739 4.120 0.000 0.000 0.093 148 V C 0.453 176.544 176.094 -0.006 0.000 0.851 148 V CA 1.423 63.717 62.300 -0.010 0.000 3.053 148 V CB -0.495 31.320 31.823 -0.014 0.000 0.311 148 V HN 0.992 nan 8.190 nan 0.000 0.092 149 R N 0.320 120.814 120.500 -0.011 0.000 5.478 149 R HA 0.399 4.739 4.340 0.000 0.000 0.044 149 R C 0.836 177.133 176.300 -0.005 0.000 0.780 149 R CA 1.518 57.617 56.100 -0.000 0.000 1.597 149 R CB -0.825 29.486 30.300 0.018 0.000 1.136 149 R HN 3.051 nan 8.270 nan 0.000 0.421 150 G N 2.041 110.831 108.800 -0.016 0.000 2.850 150 G HA2 0.006 3.967 3.960 0.000 0.000 0.686 150 G HA3 0.006 3.967 3.960 0.000 0.000 0.686 150 G C -0.617 174.290 174.900 0.012 0.000 1.164 150 G CA 0.073 45.163 45.100 -0.016 0.000 0.826 150 G HN 0.723 nan 8.290 nan 0.000 0.586 151 L N -1.818 119.418 121.223 0.022 0.000 2.892 151 L HA 1.000 5.340 4.340 0.000 0.000 0.269 151 L C -1.304 175.593 176.870 0.045 0.000 1.058 151 L CA -1.277 53.589 54.840 0.044 0.000 0.923 151 L CB 1.720 43.830 42.059 0.084 0.000 1.518 151 L HN 0.432 nan 8.230 nan 0.000 0.402 152 D N 1.037 121.466 120.400 0.047 0.000 2.498 152 D HA 0.755 5.395 4.640 0.000 0.000 0.247 152 D C -0.902 175.436 176.300 0.063 0.000 1.070 152 D CA 0.190 54.219 54.000 0.048 0.000 0.842 152 D CB 2.629 43.449 40.800 0.033 0.000 1.361 152 D HN 0.635 nan 8.370 nan 0.000 0.484 153 I N 0.830 121.449 120.570 0.082 0.000 2.498 153 I HA 0.281 4.451 4.170 0.000 0.000 0.290 153 I C -0.268 175.907 176.117 0.097 0.000 1.032 153 I CA -0.621 60.740 61.300 0.101 0.000 1.073 153 I CB 2.209 40.310 38.000 0.168 0.000 1.251 153 I HN 0.014 nan 8.210 nan 0.000 0.426 154 T N 6.140 120.738 114.554 0.074 0.000 2.772 154 T HA 0.353 4.703 4.350 0.000 0.000 0.288 154 T C 1.133 175.877 174.700 0.074 0.000 0.994 154 T CA -0.348 61.798 62.100 0.078 0.000 0.951 154 T CB 1.535 70.432 68.868 0.047 0.000 0.933 154 T HN 0.296 nan 8.240 nan 0.000 0.447 155 I N 2.330 122.973 120.570 0.122 0.000 2.052 155 I HA -0.154 4.016 4.170 0.000 0.000 0.235 155 I C 1.145 177.270 176.117 0.012 0.000 1.046 155 I CA 1.471 62.818 61.300 0.080 0.000 1.308 155 I CB -0.712 37.376 38.000 0.147 0.000 1.031 155 I HN 0.820 nan 8.210 nan 0.000 0.395 156 T N 0.672 115.266 114.554 0.066 0.000 2.340 156 T HA -0.147 4.203 4.350 0.000 0.000 0.534 156 T C -0.132 174.562 174.700 -0.010 0.000 0.845 156 T CA 0.689 62.805 62.100 0.027 0.000 2.838 156 T CB -1.256 67.603 68.868 -0.016 0.000 1.755 156 T HN 0.618 nan 8.240 nan 0.000 0.500 157 T N 1.276 115.849 114.554 0.032 0.000 2.908 157 T HA 0.664 5.014 4.350 0.000 0.000 0.290 157 T C 1.380 176.087 174.700 0.011 0.000 1.034 157 T CA 0.013 62.117 62.100 0.007 0.000 1.010 157 T CB 1.494 70.383 68.868 0.035 0.000 1.068 157 T HN 0.764 nan 8.240 nan 0.000 0.481 158 T N 1.385 115.935 114.554 -0.006 0.000 3.496 158 T HA 0.364 4.714 4.350 0.000 0.000 0.253 158 T C 0.707 175.398 174.700 -0.016 0.000 1.134 158 T CA -0.083 62.010 62.100 -0.010 0.000 0.993 158 T CB -0.853 68.008 68.868 -0.012 0.000 1.018 158 T HN 0.758 nan 8.240 nan 0.000 0.571 159 A N 1.828 124.650 122.820 0.003 0.000 2.450 159 A HA 0.420 4.740 4.320 0.000 0.000 0.255 159 A C 1.292 178.865 177.584 -0.017 0.000 1.096 159 A CA -0.684 51.348 52.037 -0.009 0.000 0.778 159 A CB 0.356 19.376 19.000 0.033 0.000 1.031 159 A HN 0.721 nan 8.150 nan 0.000 0.494 160 K N 1.191 121.566 120.400 -0.042 0.000 2.486 160 K HA 0.083 4.403 4.320 0.000 0.000 0.194 160 K C 0.237 176.819 176.600 -0.030 0.000 1.033 160 K CA 0.929 57.196 56.287 -0.033 0.000 1.004 160 K CB -0.117 32.362 32.500 -0.035 0.000 0.798 160 K HN 0.664 nan 8.250 nan 0.000 0.495 161 S N 0.142 115.821 115.700 -0.035 0.000 2.537 161 S HA 0.093 4.563 4.470 0.000 0.000 0.271 161 S C 0.040 174.618 174.600 -0.037 0.000 1.148 161 S CA -0.661 57.513 58.200 -0.045 0.000 0.868 161 S CB 1.488 64.665 63.200 -0.040 0.000 1.115 161 S HN 0.208 nan 8.310 nan 0.000 0.461 162 D N 1.600 121.933 120.400 -0.111 0.000 2.158 162 D HA -0.276 4.364 4.640 0.000 0.000 0.197 162 D C 1.256 177.538 176.300 -0.030 0.000 0.995 162 D CA 1.688 55.582 54.000 -0.176 0.000 0.846 162 D CB -0.421 39.974 40.800 -0.675 0.000 0.941 162 D HN 0.827 nan 8.370 nan 0.000 0.456 163 E N 1.258 121.429 120.200 -0.048 0.000 2.033 163 E HA -0.264 4.086 4.350 0.000 0.000 0.199 163 E C 2.018 178.716 176.600 0.164 0.000 1.011 163 E CA 1.534 57.980 56.400 0.075 0.000 0.815 163 E CB -0.037 29.721 29.700 0.096 0.000 0.755 163 E HN 0.401 nan 8.360 nan 0.000 0.451 164 E N -0.514 119.710 120.200 0.040 0.000 2.209 164 E HA -0.167 4.183 4.350 0.000 0.000 0.196 164 E C 2.032 178.659 176.600 0.044 0.000 0.993 164 E CA 0.678 56.993 56.400 -0.142 0.000 0.819 164 E CB -0.264 29.205 29.700 -0.385 0.000 0.745 164 E HN 0.479 nan 8.360 nan 0.000 0.477 165 G N 1.305 110.197 108.800 0.152 0.000 2.432 165 G HA2 -0.281 3.679 3.960 0.000 0.000 0.219 165 G HA3 -0.281 3.679 3.960 0.000 0.000 0.219 165 G C 1.568 176.520 174.900 0.088 0.000 1.135 165 G CA 0.563 45.813 45.100 0.250 0.000 0.767 165 G HN 0.116 nan 8.290 nan 0.000 0.550 166 R N 0.655 121.296 120.500 0.235 0.000 2.066 166 R HA 0.150 4.490 4.340 0.000 0.000 0.232 166 R C 3.031 179.290 176.300 -0.068 0.000 1.131 166 R CA 1.239 57.388 56.100 0.081 0.000 0.955 166 R CB -0.488 29.905 30.300 0.154 0.000 0.851 166 R HN 0.307 nan 8.270 nan 0.000 0.432 167 A N 1.658 124.534 122.820 0.094 0.000 1.851 167 A HA -0.123 4.197 4.320 0.000 0.000 0.216 167 A C 1.221 178.798 177.584 -0.012 0.000 1.195 167 A CA 0.850 52.955 52.037 0.113 0.000 0.622 167 A CB -0.758 18.508 19.000 0.442 0.000 0.831 167 A HN 0.189 nan 8.150 nan 0.000 0.444 168 L N -0.457 120.769 121.223 0.005 0.000 2.444 168 L HA 0.125 4.465 4.340 0.000 0.000 0.251 168 L C 1.390 178.205 176.870 -0.092 0.000 1.247 168 L CA 1.316 56.128 54.840 -0.047 0.000 0.825 168 L CB 0.487 42.589 42.059 0.072 0.000 1.129 168 L HN 0.718 nan 8.230 nan 0.000 0.527 169 L N 0.108 121.409 121.223 0.131 0.000 3.519 169 L HA -0.409 3.931 4.340 0.000 0.000 0.056 169 L C 1.853 179.005 176.870 0.471 0.000 4.396 169 L CA 1.607 56.766 54.840 0.531 0.000 0.548 169 L CB -2.051 39.885 42.059 -0.205 0.000 3.530 169 L HN 0.732 nan 8.230 nan 0.000 0.816 170 A N -0.231 122.646 122.820 0.096 0.000 2.070 170 A HA 0.127 4.447 4.320 0.000 0.000 0.220 170 A C 2.284 179.870 177.584 0.002 0.000 1.159 170 A CA 2.563 54.626 52.037 0.045 0.000 0.656 170 A CB -0.652 18.119 19.000 -0.381 0.000 0.800 170 A HN 0.777 nan 8.150 nan 0.000 0.453 171 A N -1.056 121.627 122.820 -0.228 0.000 2.076 171 A HA 0.200 4.520 4.320 0.000 0.000 0.220 171 A C 0.829 178.322 177.584 -0.152 0.000 1.160 171 A CA 0.894 52.752 52.037 -0.298 0.000 0.653 171 A CB -0.495 18.189 19.000 -0.527 0.000 0.801 171 A HN 0.431 nan 8.150 nan 0.000 0.455 172 F N -0.580 119.607 119.950 0.396 0.000 2.544 172 F HA 0.304 4.831 4.527 0.000 0.000 0.378 172 F C 0.880 176.792 175.800 0.186 0.000 1.112 172 F CA -1.322 56.843 58.000 0.276 0.000 1.115 172 F CB 0.110 39.262 39.000 0.253 0.000 1.436 172 F HN 0.071 nan 8.300 nan 0.000 0.496 173 D N 0.127 120.659 120.400 0.220 0.000 2.396 173 D HA -0.077 4.563 4.640 0.000 0.000 0.255 173 D C -0.097 176.305 176.300 0.170 0.000 1.224 173 D CA 0.311 54.382 54.000 0.119 0.000 0.894 173 D CB -1.001 39.777 40.800 -0.038 0.000 0.939 173 D HN 0.169 nan 8.370 nan 0.000 0.506 174 F N 2.923 123.021 119.950 0.246 0.000 2.557 174 F HA 0.002 4.529 4.527 0.000 0.000 0.384 174 F C -0.691 175.333 175.800 0.372 0.000 1.057 174 F CA -1.686 56.501 58.000 0.311 0.000 1.169 174 F CB 0.840 40.187 39.000 0.578 0.000 1.070 174 F HN -0.088 nan 8.300 nan 0.000 0.554 175 P HA -0.246 nan 4.420 nan 0.000 0.205 175 P C 0.343 178.019 177.300 0.628 0.000 1.164 175 P CA 1.334 64.715 63.100 0.470 0.000 0.938 175 P CB 0.118 32.098 31.700 0.466 0.000 0.777 176 F N -2.720 117.511 119.950 0.469 0.000 2.183 176 F HA -0.214 4.313 4.527 0.000 0.000 0.318 176 F C 1.038 176.977 175.800 0.231 0.000 0.131 176 F CA 0.977 59.167 58.000 0.317 0.000 0.912 176 F CB -1.185 37.945 39.000 0.217 0.000 4.135 176 F HN 0.298 nan 8.300 nan 0.000 0.137 177 R N 0.948 121.705 120.500 0.428 0.000 2.753 177 R HA 0.498 4.838 4.340 0.000 0.000 0.272 177 R C -1.677 174.727 176.300 0.174 0.000 1.034 177 R CA -0.909 55.320 56.100 0.216 0.000 0.869 177 R CB 1.592 31.980 30.300 0.147 0.000 1.264 177 R HN 0.611 nan 8.270 nan 0.000 0.481 178 K N 0.000 120.461 120.400 0.101 0.000 2.780 178 K HA 0.000 4.320 4.320 0.000 0.000 0.191 178 K CA 0.000 56.332 56.287 0.075 0.000 0.838 178 K CB 0.000 32.531 32.500 0.051 0.000 1.064 178 K HN 0.000 nan 8.250 nan 0.000 0.543