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 2c7i_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEGRLLLLET PGNTRMSLAY DEAIYRSFQY GDKPILRFYR HDRSVIIGYF DATA SEQUENCE QVAEEEVDLD YMKKNGIMLA RRYTGGGAVY HDLGDLNFSV VRSSDDMDIT DATA SEQUENCE SMFRTMNEAV VNSLRILGLD ARPGELNDVS IPVNKKTDIM AGEKKIMGAA DATA SEQUENCE GAMRKGAKLW HAAMLVHTDL DMLSAVLXXX XXXXXXXXXX XXXERVANVT DATA SEQUENCE DFVDVSIDEV RNALIRGFSE TLHIDFREDT ITEKEESLAR ELFDKKYSTE DATA SEQUENCE EWNMGL 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 0.000 176.229 176.300 -0.118 0.000 1.140 1 M CA 0.000 55.257 55.300 -0.071 0.000 0.988 1 M CB 0.000 32.560 32.600 -0.066 0.000 1.302 2 E N 1.774 121.916 120.200 -0.096 0.000 2.331 2 E HA 0.669 5.073 4.350 0.090 0.000 0.272 2 E C -0.457 176.063 176.600 -0.133 0.000 1.036 2 E CA -0.028 56.307 56.400 -0.109 0.000 0.864 2 E CB 1.402 31.071 29.700 -0.052 0.000 1.035 2 E HN 0.764 nan 8.360 nan 0.000 0.408 3 G N 2.973 111.658 108.800 -0.191 0.000 2.714 3 G HA2 0.497 4.511 3.960 0.090 0.000 0.292 3 G HA3 0.497 4.511 3.960 0.090 0.000 0.292 3 G C -1.122 173.865 174.900 0.145 0.000 1.308 3 G CA -0.870 44.167 45.100 -0.105 0.000 0.964 3 G HN 0.508 nan 8.290 nan 0.000 0.484 4 R N -0.617 120.074 120.500 0.318 0.000 2.393 4 R HA 0.469 4.863 4.340 0.090 0.000 0.310 4 R C -1.222 175.272 176.300 0.322 0.000 0.968 4 R CA -0.699 55.556 56.100 0.258 0.000 0.867 4 R CB 2.063 32.469 30.300 0.177 0.000 1.124 4 R HN 0.302 nan 8.270 nan 0.000 0.450 5 L N 4.878 126.241 121.223 0.233 0.000 2.276 5 L HA 0.380 4.774 4.340 0.090 0.000 0.286 5 L C -1.324 175.610 176.870 0.106 0.000 1.024 5 L CA -0.153 54.790 54.840 0.173 0.000 0.826 5 L CB 0.899 43.075 42.059 0.195 0.000 1.211 5 L HN 0.524 nan 8.230 nan 0.000 0.422 6 L N 6.814 128.079 121.223 0.071 0.000 2.276 6 L HA 0.390 4.784 4.340 0.090 0.000 0.286 6 L C -0.520 176.380 176.870 0.050 0.000 1.024 6 L CA -0.489 54.366 54.840 0.026 0.000 0.826 6 L CB 1.120 43.163 42.059 -0.027 0.000 1.211 6 L HN 0.550 nan 8.230 nan 0.000 0.422 7 L N 5.973 127.221 121.223 0.041 0.000 2.389 7 L HA 0.342 4.736 4.340 0.090 0.000 0.265 7 L C -0.594 176.268 176.870 -0.014 0.000 1.167 7 L CA -0.162 54.711 54.840 0.055 0.000 1.045 7 L CB 0.515 42.590 42.059 0.028 0.000 1.351 7 L HN 0.434 nan 8.230 nan 0.000 0.419 8 L N 3.977 125.175 121.223 -0.041 0.000 2.415 8 L HA 0.463 4.857 4.340 0.090 0.000 0.268 8 L C -0.502 176.275 176.870 -0.155 0.000 0.984 8 L CA -0.031 54.702 54.840 -0.179 0.000 0.853 8 L CB 1.490 43.342 42.059 -0.345 0.000 1.215 8 L HN 0.552 nan 8.230 nan 0.000 0.419 9 E N 1.621 121.767 120.200 -0.090 0.000 2.340 9 E HA 0.703 5.107 4.350 0.090 0.000 0.273 9 E C -1.268 175.336 176.600 0.006 0.000 0.891 9 E CA -0.816 55.575 56.400 -0.016 0.000 0.757 9 E CB 1.898 31.621 29.700 0.038 0.000 1.231 9 E HN 0.409 nan 8.360 nan 0.000 0.439 10 T N -0.414 114.178 114.554 0.065 0.000 3.327 10 T HA 0.307 4.711 4.350 0.090 0.000 0.373 10 T C -2.373 172.385 174.700 0.095 0.000 1.589 10 T CA -1.888 60.255 62.100 0.071 0.000 1.497 10 T CB 0.827 69.740 68.868 0.075 0.000 1.032 10 T HN 0.179 nan 8.240 nan 0.000 0.640 11 P HA 0.030 nan 4.420 nan 0.000 0.218 11 P C 1.796 179.164 177.300 0.115 0.000 1.149 11 P CA 0.798 63.960 63.100 0.104 0.000 0.817 11 P CB -0.170 31.564 31.700 0.056 0.000 0.785 12 G N -1.687 107.159 108.800 0.078 0.000 2.848 12 G HA2 -0.103 3.912 3.960 0.090 0.000 0.208 12 G HA3 -0.103 3.912 3.960 0.090 0.000 0.208 12 G C 0.548 175.489 174.900 0.070 0.000 1.152 12 G CA 0.164 45.305 45.100 0.068 0.000 0.789 12 G HN 0.221 nan 8.290 nan 0.000 0.531 13 N N -0.402 118.346 118.700 0.080 0.000 2.685 13 N HA 0.127 4.921 4.740 0.090 0.000 0.252 13 N C 1.048 176.617 175.510 0.099 0.000 1.261 13 N CA -0.306 52.784 53.050 0.065 0.000 0.768 13 N CB 0.645 39.117 38.487 -0.026 0.000 1.304 13 N HN -0.156 nan 8.380 nan 0.000 0.536 14 T N 1.208 115.833 114.554 0.118 0.000 2.759 14 T HA -0.090 4.314 4.350 0.090 0.000 0.269 14 T C 1.736 176.447 174.700 0.018 0.000 1.042 14 T CA 1.273 63.408 62.100 0.057 0.000 1.140 14 T CB 0.195 69.008 68.868 -0.091 0.000 0.864 14 T HN 0.420 nan 8.240 nan 0.000 0.455 15 R N 0.178 120.745 120.500 0.111 0.000 2.092 15 R HA 0.070 4.464 4.340 0.090 0.000 0.231 15 R C 2.382 178.750 176.300 0.113 0.000 1.119 15 R CA 1.228 57.451 56.100 0.206 0.000 0.970 15 R CB -0.307 30.216 30.300 0.372 0.000 0.864 15 R HN 0.268 nan 8.270 nan 0.000 0.440 16 M N 0.193 119.786 119.600 -0.011 0.000 2.175 16 M HA -0.074 4.460 4.480 0.090 0.000 0.264 16 M C 2.167 178.297 176.300 -0.284 0.000 1.063 16 M CA 1.527 56.613 55.300 -0.358 0.000 1.119 16 M CB -0.165 32.018 32.600 -0.696 0.000 1.377 16 M HN -0.004 nan 8.290 nan 0.000 0.415 17 S N -0.169 115.501 115.700 -0.050 0.000 2.368 17 S HA -0.098 4.426 4.470 0.090 0.000 0.225 17 S C 1.819 176.359 174.600 -0.100 0.000 1.030 17 S CA 1.410 59.659 58.200 0.081 0.000 0.999 17 S CB -0.437 63.032 63.200 0.447 0.000 0.844 17 S HN 0.612 nan 8.310 nan 0.000 0.459 18 L N 0.977 122.083 121.223 -0.195 0.000 2.109 18 L HA 0.020 4.414 4.340 0.090 0.000 0.207 18 L C 2.980 179.405 176.870 -0.741 0.000 1.086 18 L CA 1.040 55.663 54.840 -0.363 0.000 0.760 18 L CB -0.787 41.130 42.059 -0.238 0.000 0.910 18 L HN 0.387 nan 8.230 nan 0.000 0.437 19 A N -0.488 121.722 122.820 -1.016 0.000 1.940 19 A HA -0.252 4.122 4.320 0.090 0.000 0.219 19 A C 2.070 179.384 177.584 -0.449 0.000 1.176 19 A CA 1.561 53.058 52.037 -0.900 0.000 0.631 19 A CB -0.757 17.902 19.000 -0.567 0.000 0.814 19 A HN 0.336 nan 8.150 nan 0.000 0.446 20 Y N 0.611 120.708 120.300 -0.338 0.000 2.145 20 Y HA -0.178 4.424 4.550 0.087 0.000 0.286 20 Y C 2.300 178.054 175.900 -0.243 0.000 1.145 20 Y CA 1.439 59.386 58.100 -0.255 0.000 1.148 20 Y CB -0.490 37.807 38.460 -0.272 0.000 0.981 20 Y HN 0.337 nan 8.280 nan 0.000 0.507 21 D N -0.173 120.140 120.400 -0.144 0.000 2.104 21 D HA -0.213 4.481 4.640 0.090 0.000 0.194 21 D C 2.094 178.343 176.300 -0.085 0.000 0.994 21 D CA 1.638 55.541 54.000 -0.163 0.000 0.830 21 D CB -0.374 40.277 40.800 -0.249 0.000 0.959 21 D HN 0.480 nan 8.370 nan 0.000 0.452 22 E N 0.210 120.337 120.200 -0.122 0.000 2.106 22 E HA -0.119 4.285 4.350 0.090 0.000 0.192 22 E C 1.957 178.537 176.600 -0.035 0.000 0.984 22 E CA 0.918 57.271 56.400 -0.077 0.000 0.806 22 E CB 0.036 29.692 29.700 -0.073 0.000 0.750 22 E HN 0.178 nan 8.360 nan 0.000 0.458 23 A N 1.064 123.856 122.820 -0.046 0.000 1.898 23 A HA -0.138 4.237 4.320 0.090 0.000 0.216 23 A C 2.151 179.759 177.584 0.040 0.000 1.181 23 A CA 1.131 53.160 52.037 -0.013 0.000 0.620 23 A CB -0.561 18.430 19.000 -0.015 0.000 0.819 23 A HN 0.321 nan 8.150 nan 0.000 0.442 24 I N -1.809 118.801 120.570 0.067 0.000 2.226 24 I HA -0.257 3.967 4.170 0.090 0.000 0.245 24 I C 2.486 178.708 176.117 0.173 0.000 1.100 24 I CA 1.645 63.011 61.300 0.109 0.000 1.374 24 I CB -0.358 37.686 38.000 0.073 0.000 1.057 24 I HN 0.542 nan 8.210 nan 0.000 0.413 25 Y N 2.122 122.412 120.300 -0.017 0.000 2.145 25 Y HA -0.197 4.408 4.550 0.091 0.000 0.286 25 Y C 2.611 178.527 175.900 0.028 0.000 1.145 25 Y CA 1.550 59.632 58.100 -0.030 0.000 1.148 25 Y CB -0.319 38.079 38.460 -0.104 0.000 0.981 25 Y HN 0.012 nan 8.280 nan 0.000 0.507 26 R N -0.431 119.975 120.500 -0.158 0.000 2.153 26 R HA -0.036 4.358 4.340 0.090 0.000 0.218 26 R C 2.223 178.476 176.300 -0.079 0.000 1.072 26 R CA 1.228 57.184 56.100 -0.240 0.000 0.990 26 R CB -0.423 29.758 30.300 -0.199 0.000 0.889 26 R HN 0.448 nan 8.270 nan 0.000 0.452 27 S N 0.205 115.908 115.700 0.005 0.000 2.562 27 S HA -0.009 4.516 4.470 0.090 0.000 0.221 27 S C 0.547 175.186 174.600 0.064 0.000 0.975 27 S CA -0.330 57.885 58.200 0.025 0.000 0.918 27 S CB -0.319 62.896 63.200 0.025 0.000 0.772 27 S HN 0.137 nan 8.310 nan 0.000 0.531 28 F N 3.544 123.476 119.950 -0.029 0.000 2.602 28 F HA 0.390 4.972 4.527 0.090 0.000 0.385 28 F C 0.670 176.472 175.800 0.003 0.000 1.063 28 F CA 0.520 58.522 58.000 0.003 0.000 1.233 28 F CB 0.011 39.035 39.000 0.039 0.000 1.067 28 F HN 0.347 nan 8.300 nan 0.000 0.564 29 Q N 5.895 125.454 119.800 -0.401 0.000 2.312 29 Q HA 0.286 4.680 4.340 0.090 0.000 0.263 29 Q C -1.250 174.598 176.000 -0.252 0.000 0.995 29 Q CA -0.990 54.695 55.803 -0.197 0.000 0.853 29 Q CB 0.858 29.503 28.738 -0.154 0.000 1.300 29 Q HN 0.756 nan 8.270 nan 0.000 0.448 30 Y N 1.273 121.535 120.300 -0.063 0.000 2.895 30 Y HA 0.226 4.830 4.550 0.090 0.000 0.334 30 Y C 1.640 177.502 175.900 -0.063 0.000 1.261 30 Y CA 2.286 60.398 58.100 0.021 0.000 1.560 30 Y CB 0.237 38.729 38.460 0.054 0.000 1.253 30 Y HN 1.341 nan 8.280 nan 0.000 0.582 31 G N 3.266 111.732 108.800 -0.555 0.000 2.234 31 G HA2 -0.291 3.723 3.960 0.090 0.000 0.235 31 G HA3 -0.291 3.723 3.960 0.090 0.000 0.235 31 G C 0.022 174.760 174.900 -0.271 0.000 0.997 31 G CA 0.017 44.907 45.100 -0.351 0.000 0.623 31 G HN 0.652 nan 8.290 nan 0.000 0.514 32 D N 1.408 121.539 120.400 -0.449 0.000 2.390 32 D HA 0.345 5.040 4.640 0.090 0.000 0.236 32 D C 1.027 177.234 176.300 -0.154 0.000 1.189 32 D CA 0.267 53.990 54.000 -0.461 0.000 0.887 32 D CB 0.405 40.577 40.800 -1.046 0.000 1.198 32 D HN 0.410 nan 8.370 nan 0.000 0.444 33 K N 2.003 122.381 120.400 -0.036 0.000 2.451 33 K HA 0.119 4.493 4.320 0.090 0.000 0.280 33 K C -2.176 174.600 176.600 0.294 0.000 1.020 33 K CA -0.982 55.358 56.287 0.088 0.000 1.008 33 K CB 0.013 32.550 32.500 0.061 0.000 0.917 33 K HN 0.210 nan 8.250 nan 0.000 0.478 34 P HA 0.059 nan 4.420 nan 0.000 0.269 34 P C -0.537 177.018 177.300 0.425 0.000 1.215 34 P CA 0.197 63.501 63.100 0.340 0.000 0.780 34 P CB 0.501 32.345 31.700 0.239 0.000 0.898 35 I N 2.216 122.998 120.570 0.354 0.000 2.433 35 I HA 0.335 4.559 4.170 0.090 0.000 0.292 35 I C -0.550 175.620 176.117 0.087 0.000 1.001 35 I CA -0.911 60.549 61.300 0.266 0.000 1.119 35 I CB 1.711 39.817 38.000 0.177 0.000 1.289 35 I HN 0.119 nan 8.210 nan 0.000 0.438 36 L N 7.499 128.647 121.223 -0.124 0.000 2.316 36 L HA 0.519 4.913 4.340 0.090 0.000 0.280 36 L C -0.515 176.192 176.870 -0.272 0.000 1.006 36 L CA -0.199 54.362 54.840 -0.465 0.000 0.836 36 L CB 1.018 42.392 42.059 -1.142 0.000 1.221 36 L HN 0.568 nan 8.230 nan 0.000 0.418 37 R N 4.268 124.623 120.500 -0.242 0.000 2.514 37 R HA 0.550 4.944 4.340 0.090 0.000 0.301 37 R C -1.677 174.519 176.300 -0.174 0.000 0.962 37 R CA -0.495 55.539 56.100 -0.109 0.000 0.882 37 R CB 0.980 31.248 30.300 -0.052 0.000 1.143 37 R HN 0.526 nan 8.270 nan 0.000 0.452 38 F N 4.471 124.488 119.950 0.112 0.000 2.508 38 F HA 0.496 5.074 4.527 0.086 0.000 0.325 38 F C -0.584 175.325 175.800 0.180 0.000 1.090 38 F CA -0.291 57.765 58.000 0.093 0.000 0.945 38 F CB 1.576 40.545 39.000 -0.052 0.000 1.156 38 F HN 0.495 nan 8.300 nan 0.000 0.463 39 Y N -0.501 119.840 120.300 0.069 0.000 2.662 39 Y HA 0.759 5.361 4.550 0.088 0.000 0.334 39 Y C -1.512 174.275 175.900 -0.188 0.000 1.185 39 Y CA -1.759 56.287 58.100 -0.090 0.000 1.074 39 Y CB 1.310 39.666 38.460 -0.172 0.000 1.330 39 Y HN 0.495 nan 8.280 nan 0.000 0.458 40 R N 1.139 121.556 120.500 -0.139 0.000 2.803 40 R HA 0.544 4.938 4.340 0.090 0.000 0.276 40 R C -1.559 174.573 176.300 -0.280 0.000 0.978 40 R CA -1.215 54.734 56.100 -0.251 0.000 0.939 40 R CB 1.777 32.006 30.300 -0.118 0.000 1.179 40 R HN 0.685 nan 8.270 nan 0.000 0.472 41 H N 0.390 119.485 119.070 0.042 0.000 2.489 41 H HA 0.164 4.770 4.556 0.083 0.000 0.343 41 H C -0.430 174.913 175.328 0.025 0.000 1.086 41 H CA -0.738 55.362 56.048 0.088 0.000 1.198 41 H CB 1.768 31.640 29.762 0.183 0.000 1.490 41 H HN 0.557 nan 8.280 nan 0.000 0.504 42 D N 1.289 121.778 120.400 0.149 0.000 2.314 42 D HA -0.008 4.686 4.640 0.090 0.000 0.252 42 D C 0.027 176.359 176.300 0.054 0.000 1.295 42 D CA -0.308 53.742 54.000 0.084 0.000 0.995 42 D CB 0.777 41.628 40.800 0.086 0.000 1.125 42 D HN 0.421 nan 8.370 nan 0.000 0.537 43 R N -0.069 120.463 120.500 0.053 0.000 2.501 43 R HA 0.200 4.594 4.340 0.090 0.000 0.319 43 R C -0.319 176.020 176.300 0.065 0.000 0.913 43 R CA 0.416 56.554 56.100 0.063 0.000 1.104 43 R CB -0.427 29.998 30.300 0.209 0.000 0.901 43 R HN 0.378 nan 8.270 nan 0.000 0.407 44 S N 0.004 115.683 115.700 -0.035 0.000 2.556 44 S HA 0.278 4.802 4.470 0.090 0.000 0.280 44 S C -0.897 173.694 174.600 -0.016 0.000 1.141 44 S CA -1.177 57.032 58.200 0.015 0.000 0.883 44 S CB 1.503 64.694 63.200 -0.015 0.000 1.103 44 S HN 0.165 nan 8.310 nan 0.000 0.453 45 V N 2.597 122.546 119.914 0.059 0.000 2.370 45 V HA 0.513 4.687 4.120 0.090 0.000 0.283 45 V C -0.810 175.256 176.094 -0.048 0.000 1.023 45 V CA -0.504 61.825 62.300 0.048 0.000 0.857 45 V CB 0.965 32.859 31.823 0.119 0.000 0.985 45 V HN 0.821 nan 8.190 nan 0.000 0.443 46 I N 6.726 127.213 120.570 -0.138 0.000 2.330 46 I HA 0.440 4.664 4.170 0.090 0.000 0.289 46 I C 0.177 176.265 176.117 -0.049 0.000 1.001 46 I CA -0.017 61.216 61.300 -0.111 0.000 1.193 46 I CB 1.234 39.112 38.000 -0.203 0.000 1.345 46 I HN 0.547 nan 8.210 nan 0.000 0.461 47 I N 2.517 123.076 120.570 -0.019 0.000 2.566 47 I HA 0.813 5.037 4.170 0.090 0.000 0.303 47 I C 0.801 176.921 176.117 0.005 0.000 0.983 47 I CA -0.660 60.630 61.300 -0.017 0.000 1.235 47 I CB 1.161 39.134 38.000 -0.045 0.000 1.386 47 I HN 0.571 nan 8.210 nan 0.000 0.494 48 G N 2.141 110.957 108.800 0.026 0.000 2.636 48 G HA2 0.002 4.016 3.960 0.090 0.000 0.246 48 G HA3 0.002 4.016 3.960 0.090 0.000 0.246 48 G C 0.076 174.969 174.900 -0.012 0.000 1.216 48 G CA -0.232 44.912 45.100 0.074 0.000 0.854 48 G HN 0.869 nan 8.290 nan 0.000 0.572 49 Y N 0.456 120.639 120.300 -0.196 0.000 2.151 49 Y HA -0.177 4.426 4.550 0.089 0.000 0.284 49 Y C 1.988 177.537 175.900 -0.584 0.000 1.166 49 Y CA 1.891 59.677 58.100 -0.524 0.000 1.163 49 Y CB -0.175 37.786 38.460 -0.831 0.000 0.974 49 Y HN 0.386 nan 8.280 nan 0.000 0.511 50 F N 0.374 120.280 119.950 -0.074 0.000 2.731 50 F HA 0.170 4.751 4.527 0.090 0.000 0.304 50 F C 0.692 176.398 175.800 -0.157 0.000 1.133 50 F CA -0.173 57.743 58.000 -0.139 0.000 1.380 50 F CB -0.395 38.604 39.000 -0.001 0.000 1.079 50 F HN -0.043 nan 8.300 nan 0.000 0.550 51 Q N 0.662 120.431 119.800 -0.052 0.000 2.230 51 Q HA 0.396 4.790 4.340 0.090 0.000 0.248 51 Q C -0.383 175.557 176.000 -0.100 0.000 0.915 51 Q CA -0.697 55.080 55.803 -0.044 0.000 0.900 51 Q CB 2.742 31.461 28.738 -0.032 0.000 1.229 51 Q HN -0.057 nan 8.270 nan 0.000 0.439 52 V N 2.536 122.410 119.914 -0.067 0.000 2.385 52 V HA 0.078 4.252 4.120 0.090 0.000 0.269 52 V C 0.994 177.049 176.094 -0.065 0.000 1.043 52 V CA 0.244 62.499 62.300 -0.075 0.000 0.906 52 V CB 0.467 32.258 31.823 -0.053 0.000 0.995 52 V HN 1.020 nan 8.190 nan 0.000 0.467 53 A N 4.899 127.671 122.820 -0.079 0.000 1.859 53 A HA -0.215 4.159 4.320 0.090 0.000 0.217 53 A C 1.989 179.552 177.584 -0.035 0.000 1.198 53 A CA 2.049 54.050 52.037 -0.059 0.000 0.629 53 A CB -0.381 18.581 19.000 -0.063 0.000 0.830 53 A HN 0.986 nan 8.150 nan 0.000 0.446 54 E N -0.424 119.756 120.200 -0.033 0.000 2.516 54 E HA -0.094 4.310 4.350 0.090 0.000 0.199 54 E C 1.373 177.962 176.600 -0.020 0.000 1.069 54 E CA 0.980 57.367 56.400 -0.020 0.000 0.876 54 E CB -0.165 29.523 29.700 -0.020 0.000 0.843 54 E HN 0.764 nan 8.360 nan 0.000 0.530 55 E N 0.219 120.404 120.200 -0.025 0.000 2.318 55 E HA -0.047 4.358 4.350 0.090 0.000 0.193 55 E C 1.290 177.878 176.600 -0.020 0.000 0.998 55 E CA 0.449 56.836 56.400 -0.022 0.000 0.859 55 E CB 0.371 30.056 29.700 -0.025 0.000 0.812 55 E HN 0.294 nan 8.360 nan 0.000 0.492 56 E N -0.124 120.064 120.200 -0.019 0.000 2.434 56 E HA 0.056 4.460 4.350 0.090 0.000 0.207 56 E C 0.596 177.189 176.600 -0.012 0.000 0.929 56 E CA 0.280 56.671 56.400 -0.015 0.000 1.001 56 E CB 1.451 31.143 29.700 -0.014 0.000 1.016 56 E HN 0.080 nan 8.360 nan 0.000 0.502 57 V N -1.055 118.854 119.914 -0.008 0.000 3.049 57 V HA 0.470 4.645 4.120 0.090 0.000 0.309 57 V C -0.885 175.214 176.094 0.008 0.000 1.148 57 V CA -1.218 61.083 62.300 0.002 0.000 0.990 57 V CB 2.564 34.400 31.823 0.021 0.000 1.039 57 V HN -0.226 nan 8.190 nan 0.000 0.430 58 D N 2.496 122.903 120.400 0.012 0.000 2.435 58 D HA 0.325 5.020 4.640 0.090 0.000 0.230 58 D C 1.053 177.411 176.300 0.097 0.000 1.215 58 D CA 0.082 54.105 54.000 0.038 0.000 0.947 58 D CB 0.772 41.575 40.800 0.006 0.000 1.048 58 D HN 0.654 nan 8.370 nan 0.000 0.512 59 L N 2.394 123.655 121.223 0.064 0.000 2.093 59 L HA -0.120 4.275 4.340 0.090 0.000 0.208 59 L C 1.913 178.823 176.870 0.067 0.000 1.085 59 L CA 0.946 55.822 54.840 0.060 0.000 0.755 59 L CB -0.199 41.877 42.059 0.029 0.000 0.904 59 L HN 0.355 nan 8.230 nan 0.000 0.435 60 D N -0.502 119.939 120.400 0.068 0.000 2.084 60 D HA -0.300 4.394 4.640 0.090 0.000 0.194 60 D C 2.149 178.492 176.300 0.071 0.000 0.990 60 D CA 1.355 55.389 54.000 0.057 0.000 0.826 60 D CB -0.189 40.643 40.800 0.053 0.000 0.971 60 D HN 0.261 nan 8.370 nan 0.000 0.453 61 Y N 0.510 120.807 120.300 -0.005 0.000 2.102 61 Y HA -0.295 4.306 4.550 0.085 0.000 0.280 61 Y C 2.296 178.196 175.900 -0.001 0.000 1.178 61 Y CA 2.083 60.179 58.100 -0.008 0.000 1.146 61 Y CB -0.284 38.165 38.460 -0.018 0.000 0.968 61 Y HN 0.048 nan 8.280 nan 0.000 0.504 62 M N -0.233 119.470 119.600 0.172 0.000 2.159 62 M HA -0.226 4.308 4.480 0.090 0.000 0.263 62 M C 2.290 178.586 176.300 -0.007 0.000 1.063 62 M CA 2.072 57.431 55.300 0.099 0.000 1.110 62 M CB -0.284 32.398 32.600 0.137 0.000 1.374 62 M HN 0.150 nan 8.290 nan 0.000 0.411 63 K N 0.765 121.162 120.400 -0.005 0.000 1.985 63 K HA -0.179 4.195 4.320 0.090 0.000 0.210 63 K C 1.912 178.472 176.600 -0.066 0.000 1.047 63 K CA 1.589 57.864 56.287 -0.020 0.000 0.932 63 K CB -0.106 32.391 32.500 -0.005 0.000 0.716 63 K HN 0.034 nan 8.250 nan 0.000 0.439 64 K N -0.088 120.249 120.400 -0.106 0.000 2.117 64 K HA -0.265 4.109 4.320 0.090 0.000 0.215 64 K C 1.076 177.573 176.600 -0.171 0.000 1.053 64 K CA 2.443 58.638 56.287 -0.154 0.000 0.935 64 K CB -0.164 32.191 32.500 -0.240 0.000 0.719 64 K HN 0.265 nan 8.250 nan 0.000 0.460 65 N N -2.402 116.162 118.700 -0.227 0.000 2.184 65 N HA 0.131 4.926 4.740 0.090 0.000 0.206 65 N C 0.020 175.483 175.510 -0.079 0.000 1.151 65 N CA 0.554 53.476 53.050 -0.214 0.000 0.878 65 N CB 1.782 40.023 38.487 -0.410 0.000 1.014 65 N HN 0.349 nan 8.380 nan 0.000 0.512 66 G N 0.895 109.670 108.800 -0.041 0.000 2.142 66 G HA2 -0.237 3.777 3.960 0.090 0.000 0.225 66 G HA3 -0.237 3.777 3.960 0.090 0.000 0.225 66 G C -0.251 174.681 174.900 0.052 0.000 1.015 66 G CA -0.352 44.754 45.100 0.010 0.000 0.716 66 G HN 0.225 nan 8.290 nan 0.000 0.508 67 I N 1.016 121.626 120.570 0.068 0.000 2.315 67 I HA 0.374 4.598 4.170 0.090 0.000 0.291 67 I C 0.993 177.176 176.117 0.110 0.000 1.006 67 I CA -0.609 60.772 61.300 0.134 0.000 1.265 67 I CB 1.479 39.606 38.000 0.212 0.000 1.387 67 I HN 0.247 nan 8.210 nan 0.000 0.475 68 M N 6.775 126.436 119.600 0.102 0.000 2.228 68 M HA 0.227 4.761 4.480 0.090 0.000 0.351 68 M C -0.869 175.476 176.300 0.074 0.000 1.233 68 M CA -0.530 54.819 55.300 0.081 0.000 1.129 68 M CB 0.988 33.634 32.600 0.078 0.000 1.604 68 M HN 0.450 nan 8.290 nan 0.000 0.457 69 L N 5.616 126.878 121.223 0.065 0.000 2.276 69 L HA 0.670 5.064 4.340 0.090 0.000 0.286 69 L C -0.980 175.929 176.870 0.064 0.000 1.061 69 L CA 0.205 55.076 54.840 0.052 0.000 0.807 69 L CB 1.040 43.121 42.059 0.038 0.000 1.177 69 L HN 0.750 nan 8.230 nan 0.000 0.429 70 A N 5.875 128.728 122.820 0.055 0.000 2.374 70 A HA 0.641 5.015 4.320 0.090 0.000 0.305 70 A C -0.739 176.914 177.584 0.114 0.000 1.053 70 A CA -0.784 51.323 52.037 0.117 0.000 0.726 70 A CB 0.970 20.018 19.000 0.080 0.000 1.229 70 A HN 0.760 nan 8.150 nan 0.000 0.431 71 R N 1.922 122.529 120.500 0.177 0.000 2.297 71 R HA 0.462 4.856 4.340 0.090 0.000 0.308 71 R C 0.338 176.901 176.300 0.439 0.000 1.029 71 R CA -0.454 55.693 56.100 0.079 0.000 0.929 71 R CB 0.683 30.725 30.300 -0.429 0.000 1.046 71 R HN 0.926 nan 8.270 nan 0.000 0.461 72 R N 2.565 123.265 120.500 0.334 0.000 2.608 72 R HA 0.109 4.503 4.340 0.090 0.000 0.255 72 R C 0.380 177.043 176.300 0.605 0.000 1.086 72 R CA -0.689 55.711 56.100 0.500 0.000 1.125 72 R CB 0.178 30.654 30.300 0.293 0.000 1.193 72 R HN 0.682 nan 8.270 nan 0.000 0.553 73 Y N 0.725 121.317 120.300 0.486 0.000 2.286 73 Y HA -0.018 4.586 4.550 0.089 0.000 0.293 73 Y C 0.567 176.556 175.900 0.149 0.000 1.124 73 Y CA 1.295 59.626 58.100 0.386 0.000 1.178 73 Y CB 0.159 38.804 38.460 0.309 0.000 1.010 73 Y HN 0.756 nan 8.280 nan 0.000 0.536 74 T N -0.773 113.907 114.554 0.211 0.000 2.849 74 T HA 0.523 4.927 4.350 0.090 0.000 0.284 74 T C 0.943 175.734 174.700 0.151 0.000 1.004 74 T CA -0.386 61.783 62.100 0.115 0.000 1.021 74 T CB 1.185 70.236 68.868 0.306 0.000 1.013 74 T HN 0.371 nan 8.240 nan 0.000 0.527 75 G N -0.544 108.406 108.800 0.249 0.000 2.485 75 G HA2 0.570 4.584 3.960 0.090 0.000 0.260 75 G HA3 0.570 4.584 3.960 0.090 0.000 0.260 75 G C 0.614 175.645 174.900 0.219 0.000 1.459 75 G CA -0.265 45.076 45.100 0.402 0.000 1.060 75 G HN 1.756 nan 8.290 nan 0.000 0.546 76 G N -2.353 106.548 108.800 0.167 0.000 2.587 76 G HA2 0.436 4.450 3.960 0.090 0.000 0.212 76 G HA3 0.436 4.450 3.960 0.090 0.000 0.212 76 G C 0.308 175.248 174.900 0.066 0.000 1.327 76 G CA 0.061 45.204 45.100 0.073 0.000 0.898 76 G HN 1.759 nan 8.290 nan 0.000 0.551 77 G N -0.843 107.975 108.800 0.030 0.000 2.552 77 G HA2 0.854 4.868 3.960 0.090 0.000 0.318 77 G HA3 0.854 4.868 3.960 0.090 0.000 0.318 77 G C 0.349 175.261 174.900 0.020 0.000 1.240 77 G CA 0.574 45.687 45.100 0.021 0.000 1.002 77 G HN 2.077 nan 8.290 nan 0.000 0.493 78 A N -0.962 121.865 122.820 0.012 0.000 2.354 78 A HA 0.633 5.007 4.320 0.090 0.000 0.269 78 A C 0.174 177.764 177.584 0.010 0.000 1.109 78 A CA -0.054 51.986 52.037 0.006 0.000 0.800 78 A CB 0.490 19.493 19.000 0.005 0.000 1.045 78 A HN 1.888 nan 8.150 nan 0.000 0.489 79 V N -0.242 119.665 119.914 -0.012 0.000 3.078 79 V HA 0.722 4.896 4.120 0.090 0.000 0.311 79 V C -1.002 175.097 176.094 0.008 0.000 1.138 79 V CA -0.940 61.363 62.300 0.005 0.000 1.007 79 V CB 1.413 33.224 31.823 -0.019 0.000 1.045 79 V HN 0.938 nan 8.190 nan 0.000 0.432 80 Y N 1.878 122.177 120.300 -0.002 0.000 2.352 80 Y HA 0.694 5.288 4.550 0.073 0.000 0.339 80 Y C -0.210 175.795 175.900 0.175 0.000 0.992 80 Y CA -0.340 57.782 58.100 0.036 0.000 1.100 80 Y CB 1.414 39.910 38.460 0.060 0.000 1.192 80 Y HN 0.897 nan 8.280 nan 0.000 0.458 81 H N 4.665 123.346 119.070 -0.647 0.000 2.524 81 H HA 0.395 5.002 4.556 0.084 0.000 0.353 81 H C -1.042 173.840 175.328 -0.743 0.000 1.136 81 H CA -0.989 54.766 56.048 -0.488 0.000 1.193 81 H CB 1.751 31.432 29.762 -0.134 0.000 1.558 81 H HN 0.786 nan 8.280 nan 0.000 0.515 82 D N 1.155 121.383 120.400 -0.286 0.000 2.837 82 D HA 0.084 4.779 4.640 0.090 0.000 0.294 82 D C 0.610 176.857 176.300 -0.089 0.000 1.158 82 D CA -0.837 53.076 54.000 -0.146 0.000 1.073 82 D CB 0.524 41.313 40.800 -0.017 0.000 1.419 82 D HN 0.349 nan 8.370 nan 0.000 0.584 83 L N -0.172 121.029 121.223 -0.037 0.000 2.551 83 L HA 0.166 4.560 4.340 0.090 0.000 0.228 83 L C 1.987 178.745 176.870 -0.187 0.000 1.153 83 L CA 1.114 55.922 54.840 -0.054 0.000 0.851 83 L CB -0.435 41.643 42.059 0.031 0.000 0.959 83 L HN 0.664 nan 8.230 nan 0.000 0.451 84 G N -1.036 107.581 108.800 -0.305 0.000 2.920 84 G HA2 -0.079 3.935 3.960 0.090 0.000 0.208 84 G HA3 -0.079 3.935 3.960 0.090 0.000 0.208 84 G C -0.137 174.488 174.900 -0.459 0.000 1.159 84 G CA -0.133 44.493 45.100 -0.790 0.000 0.784 84 G HN 0.269 nan 8.290 nan 0.000 0.535 85 D N -0.268 119.957 120.400 -0.292 0.000 2.198 85 D HA 0.454 5.148 4.640 0.090 0.000 0.245 85 D C -0.712 175.428 176.300 -0.266 0.000 1.079 85 D CA -0.455 53.386 54.000 -0.265 0.000 0.854 85 D CB 2.269 42.841 40.800 -0.380 0.000 1.148 85 D HN -0.016 nan 8.370 nan 0.000 0.456 86 L N 3.648 124.768 121.223 -0.170 0.000 2.272 86 L HA 0.407 4.801 4.340 0.090 0.000 0.289 86 L C -0.803 176.004 176.870 -0.105 0.000 1.032 86 L CA -0.359 54.420 54.840 -0.102 0.000 0.810 86 L CB 0.683 42.749 42.059 0.012 0.000 1.205 86 L HN 0.323 nan 8.230 nan 0.000 0.422 87 N N 5.243 123.722 118.700 -0.368 0.000 2.466 87 N HA 0.630 5.424 4.740 0.090 0.000 0.294 87 N C -1.323 173.867 175.510 -0.534 0.000 1.129 87 N CA -0.083 52.567 53.050 -0.666 0.000 0.931 87 N CB 1.735 39.412 38.487 -1.350 0.000 1.193 87 N HN 0.546 nan 8.380 nan 0.000 0.500 88 F N -1.645 117.925 119.950 -0.635 0.000 2.635 88 F HA 0.497 5.075 4.527 0.085 0.000 0.314 88 F C -0.633 175.028 175.800 -0.231 0.000 1.119 88 F CA -1.145 56.517 58.000 -0.563 0.000 1.000 88 F CB 1.066 39.504 39.000 -0.937 0.000 1.278 88 F HN 0.283 nan 8.300 nan 0.000 0.446 89 S N 1.336 117.037 115.700 0.001 0.000 2.542 89 S HA 0.895 5.419 4.470 0.090 0.000 0.293 89 S C -1.464 173.165 174.600 0.048 0.000 1.089 89 S CA -0.836 57.401 58.200 0.062 0.000 0.961 89 S CB 1.962 65.226 63.200 0.107 0.000 1.062 89 S HN 0.738 nan 8.310 nan 0.000 0.483 90 V N 2.271 122.288 119.914 0.172 0.000 2.444 90 V HA 0.553 4.727 4.120 0.090 0.000 0.294 90 V C -0.749 175.374 176.094 0.048 0.000 1.022 90 V CA -0.636 61.733 62.300 0.115 0.000 0.850 90 V CB 1.588 33.537 31.823 0.209 0.000 0.992 90 V HN 0.855 nan 8.190 nan 0.000 0.426 91 V N 6.596 126.484 119.914 -0.044 0.000 2.448 91 V HA 0.756 4.930 4.120 0.090 0.000 0.295 91 V C 0.024 175.848 176.094 -0.450 0.000 1.025 91 V CA -0.590 61.574 62.300 -0.227 0.000 0.859 91 V CB 1.669 33.351 31.823 -0.236 0.000 0.988 91 V HN 1.049 nan 8.190 nan 0.000 0.431 92 R N 1.894 122.081 120.500 -0.521 0.000 2.752 92 R HA 0.596 4.990 4.340 0.090 0.000 0.271 92 R C -0.795 175.360 176.300 -0.242 0.000 1.026 92 R CA -0.763 55.074 56.100 -0.438 0.000 0.901 92 R CB 1.392 31.671 30.300 -0.035 0.000 1.243 92 R HN 0.418 nan 8.270 nan 0.000 0.463 93 S N 0.680 116.468 115.700 0.146 0.000 2.558 93 S HA 0.097 4.621 4.470 0.090 0.000 0.288 93 S C -0.245 174.456 174.600 0.169 0.000 1.318 93 S CA -0.008 58.315 58.200 0.205 0.000 1.056 93 S CB 0.701 63.796 63.200 -0.176 0.000 0.853 93 S HN 0.478 nan 8.310 nan 0.000 0.505 94 S N 0.673 116.555 115.700 0.303 0.000 2.532 94 S HA 0.564 5.088 4.470 0.090 0.000 0.299 94 S C 0.672 175.452 174.600 0.301 0.000 1.105 94 S CA -0.160 58.185 58.200 0.243 0.000 1.018 94 S CB 1.305 64.615 63.200 0.183 0.000 1.021 94 S HN 0.782 nan 8.310 nan 0.000 0.483 95 D N 2.486 123.013 120.400 0.212 0.000 2.216 95 D HA 0.135 4.829 4.640 0.090 0.000 0.208 95 D C 0.555 176.908 176.300 0.088 0.000 0.960 95 D CA 1.058 55.148 54.000 0.149 0.000 0.861 95 D CB -0.167 nan 40.800 nan 0.000 0.985 95 D HN 0.799 nan 8.370 nan 0.000 0.493 96 D N -2.023 118.428 120.400 0.085 0.000 2.727 96 D HA 0.380 5.074 4.640 0.090 0.000 0.264 96 D C 0.044 176.387 176.300 0.071 0.000 1.101 96 D CA -0.552 53.487 54.000 0.065 0.000 1.122 96 D CB 1.407 42.239 40.800 0.053 0.000 1.390 96 D HN 0.029 nan 8.370 nan 0.000 0.606 97 M N 0.306 119.944 119.600 0.063 0.000 2.692 97 M HA 0.124 4.658 4.480 0.090 0.000 0.372 97 M C -0.423 175.918 176.300 0.068 0.000 1.192 97 M CA -0.337 55.006 55.300 0.071 0.000 0.928 97 M CB -0.332 32.308 32.600 0.068 0.000 1.366 97 M HN 0.282 nan 8.290 nan 0.000 0.517 98 D N 1.819 122.256 120.400 0.062 0.000 2.453 98 D HA 0.159 4.853 4.640 0.090 0.000 0.223 98 D C 0.928 177.271 176.300 0.072 0.000 1.183 98 D CA 0.067 54.105 54.000 0.063 0.000 0.933 98 D CB 0.442 41.273 40.800 0.051 0.000 1.038 98 D HN 0.342 nan 8.370 nan 0.000 0.513 99 I N 2.158 122.789 120.570 0.101 0.000 2.546 99 I HA -0.199 4.025 4.170 0.090 0.000 0.255 99 I C 1.697 177.941 176.117 0.212 0.000 1.163 99 I CA 0.727 62.100 61.300 0.121 0.000 1.457 99 I CB 0.356 38.468 38.000 0.186 0.000 1.092 99 I HN 0.243 nan 8.210 nan 0.000 0.434 100 T N -0.001 114.675 114.554 0.204 0.000 2.788 100 T HA -0.140 4.264 4.350 0.090 0.000 0.268 100 T C 1.913 176.718 174.700 0.175 0.000 1.044 100 T CA 1.853 64.086 62.100 0.221 0.000 1.139 100 T CB -0.050 68.892 68.868 0.124 0.000 0.867 100 T HN 0.335 nan 8.240 nan 0.000 0.454 101 S N 0.572 116.330 115.700 0.097 0.000 2.461 101 S HA 0.175 4.699 4.470 0.090 0.000 0.228 101 S C 1.891 176.492 174.600 0.002 0.000 1.005 101 S CA 0.336 58.565 58.200 0.047 0.000 0.942 101 S CB -0.190 63.026 63.200 0.027 0.000 0.776 101 S HN 0.424 nan 8.310 nan 0.000 0.514 102 M N 0.308 119.894 119.600 -0.024 0.000 2.123 102 M HA -0.051 4.483 4.480 0.090 0.000 0.263 102 M C 1.304 177.477 176.300 -0.211 0.000 1.069 102 M CA 1.624 56.829 55.300 -0.157 0.000 1.133 102 M CB -0.214 32.258 32.600 -0.213 0.000 1.356 102 M HN 0.269 nan 8.290 nan 0.000 0.415 103 F N 0.592 120.563 119.950 0.035 0.000 2.161 103 F HA -0.228 4.352 4.527 0.088 0.000 0.300 103 F C 3.060 178.849 175.800 -0.019 0.000 1.089 103 F CA 2.210 60.256 58.000 0.077 0.000 1.282 103 F CB -1.400 37.682 39.000 0.138 0.000 1.010 103 F HN 0.224 nan 8.300 nan 0.000 0.485 104 R N 0.210 120.792 120.500 0.136 0.000 2.070 104 R HA -0.134 4.260 4.340 0.090 0.000 0.233 104 R C 2.155 178.421 176.300 -0.056 0.000 1.137 104 R CA 2.154 58.280 56.100 0.043 0.000 0.945 104 R CB -2.004 28.318 30.300 0.036 0.000 0.845 104 R HN 0.312 nan 8.270 nan 0.000 0.430 105 T N 1.130 115.618 114.554 -0.111 0.000 2.684 105 T HA -0.159 4.246 4.350 0.090 0.000 0.267 105 T C 2.125 176.621 174.700 -0.340 0.000 1.036 105 T CA 1.740 63.725 62.100 -0.192 0.000 1.148 105 T CB -0.205 68.555 68.868 -0.179 0.000 0.863 105 T HN 0.280 nan 8.240 nan 0.000 0.436 106 M N 1.470 120.775 119.600 -0.491 0.000 2.175 106 M HA 0.020 4.554 4.480 0.090 0.000 0.264 106 M C 2.007 178.001 176.300 -0.512 0.000 1.063 106 M CA 1.042 55.835 55.300 -0.844 0.000 1.119 106 M CB -1.412 30.088 32.600 -1.833 0.000 1.377 106 M HN 0.157 nan 8.290 nan 0.000 0.415 107 N N 0.527 119.116 118.700 -0.185 0.000 2.166 107 N HA -0.166 4.628 4.740 0.090 0.000 0.186 107 N C 1.653 177.122 175.510 -0.068 0.000 1.019 107 N CA 1.061 54.114 53.050 0.004 0.000 0.856 107 N CB -0.246 38.296 38.487 0.091 0.000 0.993 107 N HN 0.514 nan 8.380 nan 0.000 0.426 108 E N 0.625 120.744 120.200 -0.136 0.000 2.058 108 E HA -0.158 4.246 4.350 0.090 0.000 0.194 108 E C 1.802 178.274 176.600 -0.213 0.000 0.997 108 E CA 1.237 57.551 56.400 -0.142 0.000 0.801 108 E CB -0.051 29.564 29.700 -0.143 0.000 0.746 108 E HN 0.306 nan 8.360 nan 0.000 0.450 109 A N 0.565 123.140 122.820 -0.408 0.000 1.883 109 A HA -0.177 4.197 4.320 0.090 0.000 0.217 109 A C 2.450 179.805 177.584 -0.380 0.000 1.186 109 A CA 1.733 53.381 52.037 -0.648 0.000 0.624 109 A CB -0.865 17.239 19.000 -1.493 0.000 0.822 109 A HN 0.249 nan 8.150 nan 0.000 0.444 110 V N -0.457 119.360 119.914 -0.161 0.000 2.295 110 V HA -0.239 3.935 4.120 0.090 0.000 0.246 110 V C 2.594 178.759 176.094 0.118 0.000 1.049 110 V CA 2.002 64.442 62.300 0.234 0.000 1.024 110 V CB -0.761 31.297 31.823 0.391 0.000 0.648 110 V HN 0.379 nan 8.190 nan 0.000 0.447 111 V N 0.695 120.634 119.914 0.042 0.000 2.287 111 V HA -0.293 3.882 4.120 0.090 0.000 0.248 111 V C 2.405 178.501 176.094 0.004 0.000 1.053 111 V CA 2.481 64.793 62.300 0.020 0.000 1.027 111 V CB -0.967 30.855 31.823 -0.001 0.000 0.646 111 V HN 0.655 nan 8.190 nan 0.000 0.447 112 N N 0.306 118.991 118.700 -0.025 0.000 2.104 112 N HA -0.156 4.638 4.740 0.090 0.000 0.190 112 N C 1.929 177.445 175.510 0.010 0.000 1.024 112 N CA 1.988 55.024 53.050 -0.025 0.000 0.853 112 N CB -0.259 38.190 38.487 -0.064 0.000 1.008 112 N HN 0.432 nan 8.380 nan 0.000 0.424 113 S N 0.076 115.803 115.700 0.046 0.000 2.368 113 S HA -0.003 4.521 4.470 0.090 0.000 0.225 113 S C 1.954 176.586 174.600 0.052 0.000 1.030 113 S CA 0.751 59.001 58.200 0.083 0.000 0.999 113 S CB -0.243 63.065 63.200 0.180 0.000 0.844 113 S HN 0.326 nan 8.310 nan 0.000 0.459 114 L N 1.101 122.357 121.223 0.054 0.000 2.156 114 L HA -0.003 4.391 4.340 0.090 0.000 0.208 114 L C 2.688 179.567 176.870 0.016 0.000 1.095 114 L CA 0.831 55.693 54.840 0.036 0.000 0.770 114 L CB -0.410 41.671 42.059 0.037 0.000 0.914 114 L HN 0.262 nan 8.230 nan 0.000 0.439 115 R N 1.101 121.608 120.500 0.010 0.000 2.091 115 R HA -0.201 4.193 4.340 0.090 0.000 0.238 115 R C 2.219 178.522 176.300 0.006 0.000 1.136 115 R CA 1.688 57.790 56.100 0.003 0.000 0.959 115 R CB -0.325 29.973 30.300 -0.002 0.000 0.856 115 R HN 0.315 nan 8.270 nan 0.000 0.437 116 I N 0.937 121.513 120.570 0.010 0.000 2.361 116 I HA -0.271 3.953 4.170 0.090 0.000 0.251 116 I C 1.909 178.031 176.117 0.008 0.000 1.133 116 I CA 1.033 62.339 61.300 0.009 0.000 1.413 116 I CB -0.067 37.939 38.000 0.011 0.000 1.073 116 I HN 0.249 nan 8.210 nan 0.000 0.424 117 L N 0.193 121.423 121.223 0.012 0.000 2.552 117 L HA 0.102 4.496 4.340 0.090 0.000 0.227 117 L C 1.605 178.488 176.870 0.022 0.000 1.146 117 L CA 0.703 55.552 54.840 0.016 0.000 0.858 117 L CB -0.427 41.646 42.059 0.022 0.000 0.969 117 L HN 0.518 nan 8.230 nan 0.000 0.451 118 G N 0.713 109.523 108.800 0.017 0.000 2.141 118 G HA2 -0.263 3.751 3.960 0.090 0.000 0.242 118 G HA3 -0.263 3.751 3.960 0.090 0.000 0.242 118 G C -0.295 174.615 174.900 0.018 0.000 0.982 118 G CA 0.007 45.118 45.100 0.019 0.000 0.662 118 G HN 0.156 nan 8.290 nan 0.000 0.527 119 L N 1.388 122.616 121.223 0.008 0.000 2.287 119 L HA 0.783 5.177 4.340 0.090 0.000 0.287 119 L C -0.306 176.531 176.870 -0.054 0.000 1.022 119 L CA -1.366 53.458 54.840 -0.025 0.000 0.814 119 L CB 1.568 43.616 42.059 -0.019 0.000 1.217 119 L HN 0.195 nan 8.230 nan 0.000 0.420 120 D N 4.400 124.749 120.400 -0.085 0.000 2.249 120 D HA 0.696 5.390 4.640 0.090 0.000 0.246 120 D C -0.827 175.401 176.300 -0.119 0.000 1.114 120 D CA 0.167 54.120 54.000 -0.078 0.000 0.854 120 D CB 1.283 42.047 40.800 -0.061 0.000 1.132 120 D HN 0.868 nan 8.370 nan 0.000 0.461 121 A N 3.749 126.523 122.820 -0.077 0.000 2.602 121 A HA 0.884 5.258 4.320 0.090 0.000 0.290 121 A C -0.953 176.613 177.584 -0.030 0.000 1.114 121 A CA -0.912 51.080 52.037 -0.074 0.000 0.683 121 A CB 1.546 20.503 19.000 -0.070 0.000 1.281 121 A HN 0.599 nan 8.150 nan 0.000 0.416 122 R N 0.137 120.627 120.500 -0.016 0.000 2.707 122 R HA 0.563 4.957 4.340 0.090 0.000 0.272 122 R C -3.022 173.289 176.300 0.019 0.000 1.011 122 R CA -1.919 54.181 56.100 0.001 0.000 0.893 122 R CB 2.291 32.587 30.300 -0.007 0.000 1.233 122 R HN 0.529 nan 8.270 nan 0.000 0.464 123 P HA -0.004 nan 4.420 nan 0.000 0.269 123 P C 0.063 177.374 177.300 0.018 0.000 1.209 123 P CA 0.038 63.161 63.100 0.040 0.000 0.776 123 P CB 0.520 32.248 31.700 0.047 0.000 0.876 124 G N 1.980 110.788 108.800 0.012 0.000 2.699 124 G HA2 0.053 4.067 3.960 0.090 0.000 0.246 124 G HA3 0.053 4.067 3.960 0.090 0.000 0.246 124 G C 0.645 175.541 174.900 -0.006 0.000 1.219 124 G CA -0.347 44.752 45.100 -0.000 0.000 0.866 124 G HN 0.634 nan 8.290 nan 0.000 0.572 125 E N -1.049 119.146 120.200 -0.009 0.000 2.489 125 E HA 0.199 4.603 4.350 0.090 0.000 0.204 125 E C 0.428 177.019 176.600 -0.015 0.000 1.006 125 E CA -0.258 56.136 56.400 -0.009 0.000 0.936 125 E CB 0.218 29.915 29.700 -0.006 0.000 1.002 125 E HN 0.257 nan 8.360 nan 0.000 0.488 126 L N 1.420 122.630 121.223 -0.022 0.000 2.334 126 L HA 0.330 4.724 4.340 0.090 0.000 0.275 126 L C 0.973 177.820 176.870 -0.038 0.000 1.036 126 L CA -0.705 54.120 54.840 -0.026 0.000 0.807 126 L CB 1.164 43.209 42.059 -0.024 0.000 1.231 126 L HN 0.033 nan 8.230 nan 0.000 0.438 127 N N 0.892 119.570 118.700 -0.037 0.000 2.356 127 N HA -0.041 4.753 4.740 0.090 0.000 0.178 127 N C 0.086 175.565 175.510 -0.052 0.000 1.075 127 N CA 0.520 53.542 53.050 -0.046 0.000 0.889 127 N CB 0.297 38.764 38.487 -0.034 0.000 0.999 127 N HN 0.852 nan 8.380 nan 0.000 0.464 128 D N 0.638 121.013 120.400 -0.042 0.000 2.389 128 D HA 0.313 5.007 4.640 0.090 0.000 0.263 128 D C 1.078 177.348 176.300 -0.051 0.000 1.255 128 D CA 0.256 54.231 54.000 -0.042 0.000 0.914 128 D CB -0.001 nan 40.800 nan 0.000 1.116 128 D HN 0.147 nan 8.370 nan 0.000 0.502 129 V N 0.996 120.875 119.914 -0.057 0.000 3.563 129 V HA 0.433 4.607 4.120 0.090 0.000 0.299 129 V C 1.556 177.616 176.094 -0.056 0.000 1.290 129 V CA 1.377 63.635 62.300 -0.070 0.000 1.201 129 V CB -0.453 31.324 31.823 -0.078 0.000 1.045 129 V HN 0.932 nan 8.190 nan 0.000 0.425 130 S N -2.335 113.339 115.700 -0.044 0.000 3.078 130 S HA 0.587 5.111 4.470 0.090 0.000 0.248 130 S C -0.055 174.528 174.600 -0.027 0.000 0.857 130 S CA 0.491 58.671 58.200 -0.033 0.000 1.139 130 S CB -0.780 62.401 63.200 -0.032 0.000 1.186 130 S HN 1.508 nan 8.310 nan 0.000 0.567 131 I N 1.521 122.074 120.570 -0.028 0.000 2.886 131 I HA 0.785 5.009 4.170 0.090 0.000 0.299 131 I C -0.855 175.252 176.117 -0.017 0.000 1.044 131 I CA -2.309 58.978 61.300 -0.021 0.000 1.310 131 I CB -0.626 37.362 38.000 -0.020 0.000 1.441 131 I HN 0.192 nan 8.210 nan 0.000 0.578 132 P HA 0.254 nan 4.420 nan 0.000 0.215 132 P C 0.383 177.682 177.300 -0.001 0.000 1.157 132 P CA 1.884 64.982 63.100 -0.003 0.000 0.856 132 P CB -0.109 31.592 31.700 0.001 0.000 0.786 133 V N -2.271 117.643 119.914 0.000 0.000 3.158 133 V HA 0.694 4.868 4.120 0.090 0.000 0.311 133 V C 0.381 176.474 176.094 -0.003 0.000 1.181 133 V CA -0.456 61.847 62.300 0.004 0.000 1.054 133 V CB 0.967 32.800 31.823 0.017 0.000 1.085 133 V HN 0.025 nan 8.190 nan 0.000 0.446 134 N N -0.109 118.590 118.700 -0.001 0.000 2.818 134 N HA -0.155 4.639 4.740 0.090 0.000 0.250 134 N C 0.047 175.546 175.510 -0.019 0.000 1.108 134 N CA 1.430 54.477 53.050 -0.006 0.000 0.745 134 N CB -1.169 37.316 38.487 -0.003 0.000 1.104 134 N HN 0.896 nan 8.380 nan 0.000 0.557 135 K N 0.315 120.696 120.400 -0.030 0.000 2.090 135 K HA 0.253 4.627 4.320 0.090 0.000 0.250 135 K C 1.119 177.683 176.600 -0.060 0.000 1.004 135 K CA -0.608 55.645 56.287 -0.057 0.000 0.919 135 K CB 0.690 33.141 32.500 -0.082 0.000 1.045 135 K HN 0.088 nan 8.250 nan 0.000 0.471 136 K N 0.443 120.791 120.400 -0.086 0.000 2.439 136 K HA -0.082 4.292 4.320 0.090 0.000 0.197 136 K C 1.439 177.988 176.600 -0.084 0.000 1.041 136 K CA 1.320 57.566 56.287 -0.068 0.000 0.970 136 K CB -0.014 32.445 32.500 -0.068 0.000 0.773 136 K HN 0.689 nan 8.250 nan 0.000 0.479 137 T N -1.702 112.746 114.554 -0.176 0.000 3.081 137 T HA 0.042 4.446 4.350 0.090 0.000 0.250 137 T C 0.377 175.076 174.700 -0.001 0.000 1.100 137 T CA -0.225 61.776 62.100 -0.165 0.000 1.038 137 T CB 0.102 68.703 68.868 -0.445 0.000 0.962 137 T HN -0.119 nan 8.240 nan 0.000 0.516 138 D N 1.448 121.842 120.400 -0.010 0.000 2.264 138 D HA 0.369 5.063 4.640 0.090 0.000 0.249 138 D C -0.244 176.093 176.300 0.061 0.000 1.070 138 D CA -0.557 53.458 54.000 0.024 0.000 0.912 138 D CB 1.193 41.996 40.800 0.006 0.000 1.193 138 D HN 0.139 nan 8.370 nan 0.000 0.427 139 I N 2.259 122.878 120.570 0.081 0.000 2.339 139 I HA 0.214 4.438 4.170 0.090 0.000 0.290 139 I C -0.133 176.013 176.117 0.049 0.000 0.994 139 I CA -0.459 60.890 61.300 0.082 0.000 1.191 139 I CB 1.086 39.163 38.000 0.128 0.000 1.343 139 I HN 0.135 nan 8.210 nan 0.000 0.458 140 M N 5.583 125.196 119.600 0.022 0.000 2.167 140 M HA 0.396 4.930 4.480 0.090 0.000 0.333 140 M C 0.096 176.368 176.300 -0.047 0.000 1.030 140 M CA -0.642 54.659 55.300 0.002 0.000 0.963 140 M CB 1.542 34.144 32.600 0.004 0.000 1.589 140 M HN 0.563 nan 8.290 nan 0.000 0.431 141 A N 3.151 125.915 122.820 -0.094 0.000 2.798 141 A HA 0.595 4.969 4.320 0.090 0.000 0.316 141 A C 1.161 178.664 177.584 -0.135 0.000 1.506 141 A CA 0.495 52.383 52.037 -0.250 0.000 1.162 141 A CB -0.883 17.738 19.000 -0.631 0.000 1.138 141 A HN 1.163 nan 8.150 nan 0.000 0.532 142 G N 2.424 111.177 108.800 -0.078 0.000 2.565 142 G HA2 -0.404 3.610 3.960 0.090 0.000 0.295 142 G HA3 -0.404 3.610 3.960 0.090 0.000 0.295 142 G C 0.865 175.771 174.900 0.010 0.000 1.165 142 G CA 0.720 45.810 45.100 -0.017 0.000 0.977 142 G HN 1.154 nan 8.290 nan 0.000 0.546 143 E N 0.668 120.890 120.200 0.036 0.000 2.481 143 E HA 0.202 4.606 4.350 0.090 0.000 0.195 143 E C 0.325 176.957 176.600 0.054 0.000 1.047 143 E CA 0.439 56.862 56.400 0.039 0.000 0.867 143 E CB 0.110 29.835 29.700 0.042 0.000 0.858 143 E HN 0.293 nan 8.360 nan 0.000 0.513 144 K N 2.233 122.680 120.400 0.079 0.000 2.185 144 K HA 0.234 4.609 4.320 0.090 0.000 0.269 144 K C -0.510 176.142 176.600 0.087 0.000 0.987 144 K CA -0.596 55.754 56.287 0.106 0.000 0.865 144 K CB 2.093 34.711 32.500 0.198 0.000 1.090 144 K HN -0.009 nan 8.250 nan 0.000 0.450 145 K N 3.722 124.168 120.400 0.077 0.000 2.322 145 K HA 0.131 4.505 4.320 0.090 0.000 0.283 145 K C 0.827 177.485 176.600 0.097 0.000 1.042 145 K CA -0.055 56.274 56.287 0.069 0.000 0.958 145 K CB 0.306 32.837 32.500 0.053 0.000 0.984 145 K HN 0.699 nan 8.250 nan 0.000 0.473 146 I N 1.312 121.939 120.570 0.095 0.000 4.227 146 I HA 0.303 4.527 4.170 0.090 0.000 0.334 146 I C 0.030 176.213 176.117 0.109 0.000 1.341 146 I CA -0.466 60.906 61.300 0.121 0.000 1.123 146 I CB 0.520 38.599 38.000 0.133 0.000 1.097 146 I HN 0.517 nan 8.210 nan 0.000 0.399 147 M N 1.264 120.921 119.600 0.095 0.000 2.471 147 M HA 0.636 5.170 4.480 0.090 0.000 0.284 147 M C -1.617 174.714 176.300 0.053 0.000 1.203 147 M CA -0.400 54.953 55.300 0.089 0.000 0.915 147 M CB 2.442 35.135 32.600 0.154 0.000 1.734 147 M HN 0.135 nan 8.290 nan 0.000 0.485 148 G N 1.534 110.335 108.800 0.001 0.000 2.569 148 G HA2 0.925 4.939 3.960 0.090 0.000 0.300 148 G HA3 0.925 4.939 3.960 0.090 0.000 0.300 148 G C -1.949 172.856 174.900 -0.159 0.000 1.269 148 G CA -0.392 44.684 45.100 -0.040 0.000 0.959 148 G HN 0.931 nan 8.290 nan 0.000 0.478 149 A N -0.877 121.838 122.820 -0.174 0.000 2.566 149 A HA 1.051 5.425 4.320 0.090 0.000 0.292 149 A C -0.381 177.051 177.584 -0.252 0.000 1.112 149 A CA -0.068 51.732 52.037 -0.395 0.000 0.707 149 A CB 1.664 20.482 19.000 -0.303 0.000 1.302 149 A HN 2.319 nan 8.150 nan 0.000 0.409 150 A N -0.889 121.648 122.820 -0.472 0.000 2.602 150 A HA 0.992 5.366 4.320 0.090 0.000 0.290 150 A C -0.218 177.257 177.584 -0.181 0.000 1.114 150 A CA -0.140 51.815 52.037 -0.137 0.000 0.683 150 A CB 1.328 20.204 19.000 -0.207 0.000 1.281 150 A HN 2.511 nan 8.150 nan 0.000 0.416 151 G N -1.620 107.243 108.800 0.104 0.000 2.623 151 G HA2 0.855 4.869 3.960 0.090 0.000 0.290 151 G HA3 0.855 4.869 3.960 0.090 0.000 0.290 151 G C -1.079 173.866 174.900 0.075 0.000 1.437 151 G CA 0.284 45.380 45.100 -0.008 0.000 0.798 151 G HN 2.109 nan 8.290 nan 0.000 0.488 152 A N 0.128 122.949 122.820 0.002 0.000 2.520 152 A HA 0.825 5.199 4.320 0.090 0.000 0.298 152 A C -0.765 176.879 177.584 0.101 0.000 1.051 152 A CA -0.555 51.534 52.037 0.086 0.000 0.690 152 A CB 1.533 20.660 19.000 0.212 0.000 1.281 152 A HN 0.680 nan 8.150 nan 0.000 0.402 153 M N 2.378 122.095 119.600 0.195 0.000 2.311 153 M HA 0.522 5.056 4.480 0.090 0.000 0.325 153 M C 0.207 176.677 176.300 0.283 0.000 1.061 153 M CA -0.459 54.978 55.300 0.228 0.000 0.957 153 M CB 2.215 34.902 32.600 0.146 0.000 1.646 153 M HN 0.911 nan 8.290 nan 0.000 0.434 154 R N 0.229 120.909 120.500 0.300 0.000 3.029 154 R HA 0.809 5.203 4.340 0.090 0.000 0.239 154 R C -0.434 175.951 176.300 0.142 0.000 1.351 154 R CA -1.074 55.137 56.100 0.185 0.000 1.052 154 R CB 0.469 30.841 30.300 0.120 0.000 1.354 154 R HN 0.450 nan 8.270 nan 0.000 0.499 155 K N 0.334 120.793 120.400 0.098 0.000 2.412 155 K HA 0.376 4.751 4.320 0.090 0.000 0.284 155 K C 1.056 177.721 176.600 0.108 0.000 1.046 155 K CA 0.249 56.585 56.287 0.081 0.000 0.999 155 K CB -0.638 31.888 32.500 0.044 0.000 0.941 155 K HN 0.998 nan 8.250 nan 0.000 0.474 156 G N -0.406 108.488 108.800 0.156 0.000 2.279 156 G HA2 0.238 4.252 3.960 0.090 0.000 0.223 156 G HA3 0.238 4.252 3.960 0.090 0.000 0.223 156 G C 0.369 175.505 174.900 0.394 0.000 1.015 156 G CA 0.417 45.691 45.100 0.291 0.000 0.621 156 G HN 2.148 nan 8.290 nan 0.000 0.506 157 A N -0.229 122.759 122.820 0.280 0.000 2.594 157 A HA 0.801 5.175 4.320 0.090 0.000 0.295 157 A C -0.654 177.096 177.584 0.276 0.000 1.071 157 A CA 0.213 52.402 52.037 0.253 0.000 0.685 157 A CB 1.345 20.498 19.000 0.256 0.000 1.285 157 A HN 1.127 nan 8.150 nan 0.000 0.405 158 K N 0.744 121.246 120.400 0.170 0.000 2.426 158 K HA 0.806 5.180 4.320 0.090 0.000 0.251 158 K C -1.574 175.017 176.600 -0.014 0.000 0.941 158 K CA -0.761 55.603 56.287 0.128 0.000 0.808 158 K CB 2.283 34.813 32.500 0.050 0.000 1.265 158 K HN 0.637 nan 8.250 nan 0.000 0.432 159 L N 1.994 123.086 121.223 -0.218 0.000 2.341 159 L HA 0.643 5.037 4.340 0.090 0.000 0.278 159 L C -1.897 174.934 176.870 -0.066 0.000 1.005 159 L CA -0.131 54.530 54.840 -0.299 0.000 0.818 159 L CB 1.447 42.994 42.059 -0.854 0.000 1.259 159 L HN 0.885 nan 8.230 nan 0.000 0.418 160 W N 5.612 126.808 121.300 -0.173 0.000 2.883 160 W HA 0.670 5.385 4.660 0.093 0.000 0.335 160 W C -1.387 175.101 176.519 -0.050 0.000 1.083 160 W CA -0.265 56.974 57.345 -0.177 0.000 1.233 160 W CB 1.116 30.449 29.460 -0.212 0.000 1.412 160 W HN 0.859 nan 8.180 nan 0.000 0.490 161 H N 2.881 121.480 119.070 -0.785 0.000 3.012 161 H HA 0.929 5.538 4.556 0.088 0.000 0.367 161 H C -1.456 173.151 175.328 -1.202 0.000 1.211 161 H CA -0.946 54.609 56.048 -0.822 0.000 1.139 161 H CB 1.626 31.201 29.762 -0.312 0.000 1.838 161 H HN 0.621 nan 8.280 nan 0.000 0.550 162 A N 1.226 123.326 122.820 -1.199 0.000 2.566 162 A HA 0.913 5.287 4.320 0.090 0.000 0.292 162 A C -1.424 175.695 177.584 -0.775 0.000 1.112 162 A CA -0.584 50.788 52.037 -1.109 0.000 0.707 162 A CB 1.475 19.630 19.000 -1.408 0.000 1.302 162 A HN 1.425 nan 8.150 nan 0.000 0.409 163 A N 0.779 123.349 122.820 -0.416 0.000 2.375 163 A HA 0.684 5.058 4.320 0.090 0.000 0.295 163 A C -0.723 176.819 177.584 -0.071 0.000 1.066 163 A CA -0.184 51.705 52.037 -0.247 0.000 0.722 163 A CB 0.875 19.795 19.000 -0.132 0.000 1.206 163 A HN 1.093 nan 8.150 nan 0.000 0.435 164 M N 3.285 122.916 119.600 0.053 0.000 2.238 164 M HA 0.510 5.044 4.480 0.090 0.000 0.350 164 M C -1.263 175.057 176.300 0.034 0.000 1.138 164 M CA -0.637 54.736 55.300 0.123 0.000 1.040 164 M CB 0.835 33.583 32.600 0.247 0.000 1.639 164 M HN 0.634 nan 8.290 nan 0.000 0.451 165 L N 6.061 127.316 121.223 0.053 0.000 2.342 165 L HA 0.188 4.582 4.340 0.090 0.000 0.285 165 L C 0.371 177.268 176.870 0.045 0.000 1.095 165 L CA -0.566 54.295 54.840 0.035 0.000 0.843 165 L CB 0.342 42.446 42.059 0.076 0.000 1.201 165 L HN 0.719 nan 8.230 nan 0.000 0.445 166 V N 2.084 121.987 119.914 -0.018 0.000 2.627 166 V HA -0.032 4.142 4.120 0.090 0.000 0.239 166 V C 1.009 177.149 176.094 0.076 0.000 1.077 166 V CA 0.625 62.938 62.300 0.021 0.000 1.103 166 V CB -0.151 31.669 31.823 -0.006 0.000 0.802 166 V HN 0.912 nan 8.190 nan 0.000 0.482 167 H N -1.135 117.953 119.070 0.031 0.000 2.825 167 H HA 0.370 4.956 4.556 0.051 0.000 0.226 167 H C -0.515 174.841 175.328 0.046 0.000 1.414 167 H CA -0.325 55.742 56.048 0.031 0.000 1.198 167 H CB -0.336 29.437 29.762 0.019 0.000 2.013 167 H HN 0.206 nan 8.280 nan 0.000 0.530 168 T N 1.229 115.785 114.554 0.002 0.000 2.899 168 T HA -0.025 4.379 4.350 0.090 0.000 0.295 168 T C 0.354 175.133 174.700 0.131 0.000 1.033 168 T CA -0.138 61.993 62.100 0.051 0.000 1.084 168 T CB 1.362 70.264 68.868 0.058 0.000 0.979 168 T HN 0.379 nan 8.240 nan 0.000 0.532 169 D N 2.133 122.646 120.400 0.187 0.000 2.383 169 D HA 0.074 4.768 4.640 0.090 0.000 0.245 169 D C 1.136 177.520 176.300 0.139 0.000 1.263 169 D CA -0.092 54.005 54.000 0.162 0.000 0.936 169 D CB -0.048 40.862 40.800 0.184 0.000 1.053 169 D HN 0.421 nan 8.370 nan 0.000 0.507 170 L N 2.450 123.729 121.223 0.094 0.000 2.265 170 L HA -0.123 4.271 4.340 0.090 0.000 0.215 170 L C 1.446 178.331 176.870 0.026 0.000 1.117 170 L CA 0.711 55.593 54.840 0.071 0.000 0.782 170 L CB -0.026 42.065 42.059 0.054 0.000 0.914 170 L HN 0.312 nan 8.230 nan 0.000 0.441 171 D N -0.413 119.992 120.400 0.007 0.000 2.137 171 D HA -0.157 4.537 4.640 0.090 0.000 0.202 171 D C 2.149 178.399 176.300 -0.084 0.000 0.970 171 D CA 0.965 54.948 54.000 -0.027 0.000 0.837 171 D CB -0.008 40.785 40.800 -0.012 0.000 0.981 171 D HN 0.231 nan 8.370 nan 0.000 0.475 172 M N 0.749 120.282 119.600 -0.111 0.000 2.296 172 M HA -0.074 4.460 4.480 0.090 0.000 0.265 172 M C 2.057 178.078 176.300 -0.465 0.000 1.064 172 M CA 0.724 55.867 55.300 -0.262 0.000 1.109 172 M CB 0.145 32.572 32.600 -0.289 0.000 1.396 172 M HN 0.012 nan 8.290 nan 0.000 0.430 173 L N 0.002 121.049 121.223 -0.293 0.000 2.046 173 L HA -0.189 4.205 4.340 0.090 0.000 0.208 173 L C 2.282 179.094 176.870 -0.097 0.000 1.077 173 L CA 1.992 56.761 54.840 -0.118 0.000 0.747 173 L CB -0.294 41.857 42.059 0.153 0.000 0.896 173 L HN 0.448 nan 8.230 nan 0.000 0.432 174 S N -0.679 114.963 115.700 -0.097 0.000 2.496 174 S HA 0.108 4.632 4.470 0.090 0.000 0.224 174 S C 1.910 176.410 174.600 -0.165 0.000 0.996 174 S CA 0.386 58.529 58.200 -0.095 0.000 0.927 174 S CB -0.106 63.055 63.200 -0.063 0.000 0.774 174 S HN 0.505 nan 8.310 nan 0.000 0.524 175 A N 1.980 124.648 122.820 -0.253 0.000 1.935 175 A HA 0.198 4.572 4.320 0.090 0.000 0.214 175 A C 2.354 179.611 177.584 -0.544 0.000 1.178 175 A CA 1.166 52.947 52.037 -0.427 0.000 0.640 175 A CB -0.833 17.858 19.000 -0.516 0.000 0.825 175 A HN 0.805 nan 8.150 nan 0.000 0.447 176 V N -2.131 117.560 119.914 -0.372 0.000 2.788 176 V HA 0.192 4.366 4.120 0.090 0.000 0.251 176 V C 1.147 177.177 176.094 -0.107 0.000 1.068 176 V CA 0.441 62.620 62.300 -0.201 0.000 1.090 176 V CB -1.076 30.730 31.823 -0.030 0.000 0.710 176 V HN 0.321 nan 8.190 nan 0.000 0.467 195 R N 0.421 120.941 120.500 0.032 0.000 2.629 195 R HA 0.718 5.112 4.340 0.090 0.000 0.408 195 R C 0.800 177.134 176.300 0.057 0.000 1.057 195 R CA 0.751 56.876 56.100 0.043 0.000 1.119 195 R CB -0.539 29.780 30.300 0.032 0.000 1.403 195 R HN 1.367 nan 8.270 nan 0.000 0.576 196 V N -3.836 116.115 119.914 0.062 0.000 2.881 196 V HA 1.023 5.198 4.120 0.090 0.000 0.316 196 V C 0.058 176.211 176.094 0.098 0.000 1.070 196 V CA -1.143 61.206 62.300 0.082 0.000 0.976 196 V CB 1.710 33.579 31.823 0.076 0.000 1.038 196 V HN 0.677 nan 8.190 nan 0.000 0.446 197 A N 2.021 124.921 122.820 0.134 0.000 2.609 197 A HA 0.732 5.106 4.320 0.090 0.000 0.291 197 A C -0.916 176.765 177.584 0.163 0.000 1.096 197 A CA -0.921 51.203 52.037 0.144 0.000 0.684 197 A CB 1.249 20.399 19.000 0.250 0.000 1.282 197 A HN 0.940 nan 8.150 nan 0.000 0.412 198 N N -0.325 118.439 118.700 0.107 0.000 2.509 198 N HA 0.388 5.182 4.740 0.090 0.000 0.287 198 N C 1.125 176.757 175.510 0.204 0.000 1.121 198 N CA -0.658 52.465 53.050 0.121 0.000 0.977 198 N CB 1.733 40.264 38.487 0.073 0.000 1.167 198 N HN 0.312 nan 8.380 nan 0.000 0.476 199 V N 0.827 120.874 119.914 0.222 0.000 2.453 199 V HA -0.269 3.906 4.120 0.090 0.000 0.252 199 V C 2.143 178.378 176.094 0.235 0.000 1.068 199 V CA 2.202 64.670 62.300 0.279 0.000 1.070 199 V CB -0.950 30.975 31.823 0.169 0.000 0.664 199 V HN 0.932 nan 8.190 nan 0.000 0.461 200 T N -3.567 111.062 114.554 0.125 0.000 3.160 200 T HA -0.048 4.356 4.350 0.090 0.000 0.257 200 T C 1.094 175.773 174.700 -0.035 0.000 1.147 200 T CA 0.706 62.844 62.100 0.064 0.000 1.064 200 T CB -0.285 68.623 68.868 0.066 0.000 0.949 200 T HN 0.381 nan 8.240 nan 0.000 0.526 201 D N 0.175 120.481 120.400 -0.157 0.000 2.355 201 D HA 0.179 4.873 4.640 0.090 0.000 0.218 201 D C 0.617 176.520 176.300 -0.662 0.000 1.004 201 D CA 0.406 54.142 54.000 -0.441 0.000 0.880 201 D CB -0.030 40.388 40.800 -0.637 0.000 0.911 201 D HN 0.535 nan 8.370 nan 0.000 0.528 202 F N -0.557 119.411 119.950 0.029 0.000 2.619 202 F HA 0.133 4.714 4.527 0.090 0.000 0.281 202 F C 0.731 176.543 175.800 0.020 0.000 1.065 202 F CA -0.287 57.728 58.000 0.024 0.000 1.304 202 F CB 0.579 39.595 39.000 0.027 0.000 1.059 202 F HN -0.268 nan 8.300 nan 0.000 0.648 203 V N -2.201 117.822 119.914 0.181 0.000 2.932 203 V HA 0.499 4.673 4.120 0.090 0.000 0.307 203 V C -1.462 174.673 176.094 0.069 0.000 1.147 203 V CA -1.009 61.359 62.300 0.113 0.000 0.951 203 V CB 1.987 33.878 31.823 0.115 0.000 1.031 203 V HN -0.027 nan 8.190 nan 0.000 0.426 204 D N 3.276 123.701 120.400 0.042 0.000 2.470 204 D HA 0.469 5.163 4.640 0.090 0.000 0.226 204 D C -0.051 176.262 176.300 0.021 0.000 1.196 204 D CA 0.240 54.254 54.000 0.024 0.000 0.979 204 D CB 0.531 41.337 40.800 0.011 0.000 1.059 204 D HN 1.009 nan 8.370 nan 0.000 0.515 205 V N 0.739 120.671 119.914 0.029 0.000 3.001 205 V HA 0.773 4.948 4.120 0.090 0.000 0.314 205 V C 0.199 176.306 176.094 0.021 0.000 1.099 205 V CA -0.965 61.347 62.300 0.021 0.000 0.989 205 V CB 1.434 33.274 31.823 0.027 0.000 1.040 205 V HN 0.401 nan 8.190 nan 0.000 0.434 206 S N 2.244 117.947 115.700 0.005 0.000 2.672 206 S HA 0.529 5.053 4.470 0.090 0.000 0.276 206 S C 0.989 175.598 174.600 0.015 0.000 1.207 206 S CA -0.735 57.470 58.200 0.009 0.000 1.002 206 S CB 1.197 64.388 63.200 -0.016 0.000 0.998 206 S HN 0.731 nan 8.310 nan 0.000 0.542 207 I N 0.730 121.326 120.570 0.042 0.000 2.286 207 I HA -0.176 4.048 4.170 0.090 0.000 0.248 207 I C 1.709 177.777 176.117 -0.082 0.000 1.115 207 I CA 1.491 62.792 61.300 0.001 0.000 1.392 207 I CB -0.682 37.333 38.000 0.025 0.000 1.065 207 I HN 0.678 nan 8.210 nan 0.000 0.418 208 D N 0.883 121.235 120.400 -0.081 0.000 2.149 208 D HA -0.197 4.497 4.640 0.090 0.000 0.198 208 D C 2.094 178.311 176.300 -0.139 0.000 0.990 208 D CA 1.266 55.189 54.000 -0.128 0.000 0.839 208 D CB -0.137 40.609 40.800 -0.090 0.000 0.948 208 D HN 0.434 nan 8.370 nan 0.000 0.460 209 E N -0.077 120.069 120.200 -0.090 0.000 2.072 209 E HA -0.095 4.309 4.350 0.090 0.000 0.191 209 E C 2.315 178.857 176.600 -0.096 0.000 0.985 209 E CA 0.502 56.855 56.400 -0.078 0.000 0.801 209 E CB 0.136 29.811 29.700 -0.041 0.000 0.750 209 E HN 0.067 nan 8.360 nan 0.000 0.452 210 V N 1.390 121.249 119.914 -0.091 0.000 2.255 210 V HA -0.314 3.860 4.120 0.090 0.000 0.247 210 V C 2.457 178.420 176.094 -0.218 0.000 1.051 210 V CA 2.087 64.322 62.300 -0.108 0.000 1.018 210 V CB -0.572 31.211 31.823 -0.067 0.000 0.641 210 V HN 0.234 nan 8.190 nan 0.000 0.445 211 R N 0.199 120.500 120.500 -0.332 0.000 2.096 211 R HA -0.226 4.169 4.340 0.090 0.000 0.240 211 R C 2.249 178.219 176.300 -0.550 0.000 1.139 211 R CA 2.224 57.915 56.100 -0.681 0.000 0.952 211 R CB -0.334 29.498 30.300 -0.779 0.000 0.854 211 R HN 0.555 nan 8.270 nan 0.000 0.436 212 N N 0.259 118.764 118.700 -0.326 0.000 2.188 212 N HA -0.126 4.669 4.740 0.090 0.000 0.184 212 N C 1.587 177.026 175.510 -0.118 0.000 1.018 212 N CA 1.409 54.338 53.050 -0.202 0.000 0.858 212 N CB -0.391 38.014 38.487 -0.135 0.000 0.989 212 N HN 0.316 nan 8.380 nan 0.000 0.426 213 A N 1.312 124.071 122.820 -0.102 0.000 1.902 213 A HA -0.062 4.312 4.320 0.090 0.000 0.217 213 A C 2.391 179.973 177.584 -0.003 0.000 1.181 213 A CA 0.958 52.971 52.037 -0.040 0.000 0.623 213 A CB -0.783 18.199 19.000 -0.030 0.000 0.818 213 A HN 0.209 nan 8.150 nan 0.000 0.443 214 L N -0.662 120.525 121.223 -0.060 0.000 2.046 214 L HA -0.182 4.213 4.340 0.090 0.000 0.208 214 L C 2.479 179.400 176.870 0.086 0.000 1.077 214 L CA 1.217 56.051 54.840 -0.010 0.000 0.747 214 L CB -0.493 41.396 42.059 -0.282 0.000 0.896 214 L HN 0.389 nan 8.230 nan 0.000 0.432 215 I N -0.526 120.056 120.570 0.020 0.000 2.179 215 I HA -0.321 3.903 4.170 0.090 0.000 0.242 215 I C 2.827 179.051 176.117 0.178 0.000 1.088 215 I CA 1.315 62.679 61.300 0.107 0.000 1.357 215 I CB -0.291 37.728 38.000 0.032 0.000 1.051 215 I HN 0.204 nan 8.210 nan 0.000 0.409 216 R N 0.997 121.560 120.500 0.106 0.000 2.073 216 R HA -0.123 4.271 4.340 0.090 0.000 0.234 216 R C 2.335 178.705 176.300 0.117 0.000 1.134 216 R CA 1.707 57.865 56.100 0.097 0.000 0.952 216 R CB -0.603 29.725 30.300 0.046 0.000 0.850 216 R HN 0.397 nan 8.270 nan 0.000 0.433 217 G N -0.437 108.445 108.800 0.138 0.000 2.408 217 G HA2 -0.226 3.788 3.960 0.090 0.000 0.217 217 G HA3 -0.226 3.788 3.960 0.090 0.000 0.217 217 G C 1.085 176.055 174.900 0.117 0.000 1.150 217 G CA 0.422 45.589 45.100 0.111 0.000 0.776 217 G HN 0.266 nan 8.290 nan 0.000 0.542 218 F N 1.896 121.866 119.950 0.034 0.000 2.259 218 F HA 0.013 4.595 4.527 0.093 0.000 0.298 218 F C 3.014 178.897 175.800 0.139 0.000 1.088 218 F CA 1.235 59.276 58.000 0.069 0.000 1.358 218 F CB -0.174 38.866 39.000 0.066 0.000 1.040 218 F HN 0.084 nan 8.300 nan 0.000 0.505 219 S N -0.417 115.482 115.700 0.332 0.000 2.368 219 S HA -0.160 4.364 4.470 0.090 0.000 0.224 219 S C 1.870 176.470 174.600 -0.000 0.000 1.029 219 S CA 1.241 59.560 58.200 0.199 0.000 0.988 219 S CB -0.340 62.978 63.200 0.196 0.000 0.838 219 S HN 0.441 nan 8.310 nan 0.000 0.462 220 E N 0.729 120.908 120.200 -0.035 0.000 2.072 220 E HA -0.081 4.323 4.350 0.090 0.000 0.191 220 E C 2.057 178.441 176.600 -0.360 0.000 0.985 220 E CA 1.477 57.793 56.400 -0.140 0.000 0.801 220 E CB -0.217 29.440 29.700 -0.071 0.000 0.750 220 E HN 0.422 nan 8.360 nan 0.000 0.452 221 T N 1.275 115.658 114.554 -0.285 0.000 2.851 221 T HA 0.004 4.408 4.350 0.090 0.000 0.262 221 T C 1.878 176.336 174.700 -0.404 0.000 1.043 221 T CA 0.669 62.563 62.100 -0.343 0.000 1.140 221 T CB 0.003 68.700 68.868 -0.286 0.000 0.872 221 T HN 0.062 nan 8.240 nan 0.000 0.446 222 L N 0.049 121.113 121.223 -0.264 0.000 2.509 222 L HA 0.180 4.574 4.340 0.090 0.000 0.222 222 L C 0.188 177.034 176.870 -0.040 0.000 1.123 222 L CA 0.240 55.011 54.840 -0.114 0.000 0.856 222 L CB -0.520 41.551 42.059 0.019 0.000 0.985 222 L HN 0.421 nan 8.230 nan 0.000 0.456 223 H N -0.090 118.970 119.070 -0.016 0.000 2.819 223 H HA -0.079 4.531 4.556 0.091 0.000 0.315 223 H C -0.203 175.074 175.328 -0.086 0.000 1.242 223 H CA 0.543 56.569 56.048 -0.037 0.000 1.157 223 H CB -1.966 27.774 29.762 -0.036 0.000 1.451 223 H HN 0.317 nan 8.280 nan 0.000 0.430 224 I N 0.911 121.431 120.570 -0.083 0.000 2.545 224 I HA 0.198 4.422 4.170 0.090 0.000 0.292 224 I C 0.164 176.071 176.117 -0.350 0.000 1.040 224 I CA -0.547 60.557 61.300 -0.325 0.000 1.068 224 I CB 2.236 39.822 38.000 -0.690 0.000 1.251 224 I HN -0.058 nan 8.210 nan 0.000 0.424 225 D N 6.440 126.653 120.400 -0.311 0.000 2.443 225 D HA 0.263 4.957 4.640 0.090 0.000 0.221 225 D C -0.800 175.382 176.300 -0.196 0.000 1.097 225 D CA -0.174 53.733 54.000 -0.154 0.000 0.865 225 D CB 0.908 41.671 40.800 -0.061 0.000 1.034 225 D HN 0.136 nan 8.370 nan 0.000 0.511 226 F N 2.686 122.677 119.950 0.068 0.000 2.434 226 F HA 0.175 4.758 4.527 0.093 0.000 0.358 226 F C 1.264 177.099 175.800 0.058 0.000 1.136 226 F CA -0.364 57.679 58.000 0.072 0.000 1.157 226 F CB 0.509 39.567 39.000 0.096 0.000 1.167 226 F HN -0.134 nan 8.300 nan 0.000 0.539 227 R N 2.864 123.471 120.500 0.179 0.000 2.295 227 R HA 0.181 4.575 4.340 0.090 0.000 0.324 227 R C -0.045 176.319 176.300 0.107 0.000 0.968 227 R CA -0.779 55.388 56.100 0.112 0.000 0.837 227 R CB 1.064 31.400 30.300 0.060 0.000 1.133 227 R HN 0.665 nan 8.270 nan 0.000 0.450 228 E N 1.892 122.146 120.200 0.089 0.000 2.708 228 E HA -0.167 4.237 4.350 0.090 0.000 0.260 228 E C -0.684 175.949 176.600 0.055 0.000 0.937 228 E CA 1.143 57.586 56.400 0.070 0.000 0.953 228 E CB 0.429 30.154 29.700 0.042 0.000 0.915 228 E HN 0.370 nan 8.360 nan 0.000 0.487 229 D N 1.260 121.691 120.400 0.051 0.000 2.579 229 D HA 0.313 5.007 4.640 0.090 0.000 0.257 229 D C -1.216 175.094 176.300 0.017 0.000 1.176 229 D CA -0.337 53.686 54.000 0.038 0.000 0.914 229 D CB 1.732 42.565 40.800 0.055 0.000 1.431 229 D HN 0.401 nan 8.370 nan 0.000 0.454 230 T N -1.091 113.467 114.554 0.006 0.000 2.945 230 T HA 0.551 4.955 4.350 0.090 0.000 0.286 230 T C 0.653 175.345 174.700 -0.014 0.000 1.025 230 T CA -0.815 61.276 62.100 -0.014 0.000 1.039 230 T CB 0.793 69.652 68.868 -0.014 0.000 1.068 230 T HN 0.438 nan 8.240 nan 0.000 0.497 231 I N 2.703 123.250 120.570 -0.039 0.000 2.813 231 I HA 0.220 4.444 4.170 0.090 0.000 0.287 231 I C 1.052 177.170 176.117 0.003 0.000 1.196 231 I CA -0.072 61.213 61.300 -0.025 0.000 1.421 231 I CB 0.814 38.778 38.000 -0.061 0.000 1.365 231 I HN 1.049 nan 8.210 nan 0.000 0.591 232 T N 2.021 116.585 114.554 0.017 0.000 2.816 232 T HA 0.230 4.634 4.350 0.090 0.000 0.282 232 T C 0.818 175.530 174.700 0.021 0.000 0.993 232 T CA -0.483 61.626 62.100 0.015 0.000 0.994 232 T CB 1.141 70.017 68.868 0.013 0.000 1.025 232 T HN 0.718 nan 8.240 nan 0.000 0.529 233 E N 0.510 120.719 120.200 0.015 0.000 2.150 233 E HA -0.069 4.335 4.350 0.090 0.000 0.193 233 E C 2.648 179.258 176.600 0.017 0.000 0.985 233 E CA 1.239 57.649 56.400 0.016 0.000 0.814 233 E CB -0.266 29.439 29.700 0.009 0.000 0.752 233 E HN 0.788 nan 8.360 nan 0.000 0.466 234 K N 1.280 121.688 120.400 0.013 0.000 2.097 234 K HA -0.158 4.216 4.320 0.090 0.000 0.205 234 K C 1.700 178.312 176.600 0.020 0.000 1.050 234 K CA 1.493 57.786 56.287 0.011 0.000 0.938 234 K CB -0.612 31.890 32.500 0.003 0.000 0.718 234 K HN 0.142 nan 8.250 nan 0.000 0.442 235 E N -0.269 119.951 120.200 0.033 0.000 2.072 235 E HA -0.172 4.232 4.350 0.090 0.000 0.191 235 E C 2.281 178.927 176.600 0.076 0.000 0.985 235 E CA 1.218 57.651 56.400 0.055 0.000 0.801 235 E CB 0.039 29.778 29.700 0.064 0.000 0.750 235 E HN 0.689 nan 8.360 nan 0.000 0.452 236 E N 0.871 121.120 120.200 0.082 0.000 2.072 236 E HA -0.169 4.235 4.350 0.090 0.000 0.191 236 E C 2.034 178.657 176.600 0.039 0.000 0.985 236 E CA 1.784 58.248 56.400 0.107 0.000 0.801 236 E CB -0.187 29.570 29.700 0.095 0.000 0.750 236 E HN 0.151 nan 8.360 nan 0.000 0.452 237 S N -0.016 115.698 115.700 0.022 0.000 2.383 237 S HA -0.149 4.375 4.470 0.090 0.000 0.227 237 S C 2.010 176.606 174.600 -0.007 0.000 1.026 237 S CA 1.061 59.264 58.200 0.005 0.000 0.981 237 S CB -0.601 62.602 63.200 0.005 0.000 0.818 237 S HN 0.307 nan 8.310 nan 0.000 0.472 238 L N 2.492 123.712 121.223 -0.005 0.000 1.989 238 L HA 0.094 4.488 4.340 0.090 0.000 0.211 238 L C 2.820 179.666 176.870 -0.041 0.000 1.071 238 L CA 1.915 56.744 54.840 -0.017 0.000 0.749 238 L CB -1.601 40.450 42.059 -0.012 0.000 0.890 238 L HN 0.392 nan 8.230 nan 0.000 0.431 239 A N -0.409 122.373 122.820 -0.063 0.000 1.892 239 A HA -0.290 4.084 4.320 0.090 0.000 0.218 239 A C 2.640 180.118 177.584 -0.177 0.000 1.188 239 A CA 3.062 54.989 52.037 -0.185 0.000 0.631 239 A CB -1.048 17.754 19.000 -0.331 0.000 0.822 239 A HN 0.503 nan 8.150 nan 0.000 0.447 240 R N -0.090 120.339 120.500 -0.118 0.000 2.081 240 R HA -0.113 4.281 4.340 0.090 0.000 0.235 240 R C 2.072 178.391 176.300 0.033 0.000 1.131 240 R CA 2.063 58.137 56.100 -0.044 0.000 0.960 240 R CB -1.278 29.005 30.300 -0.029 0.000 0.856 240 R HN 0.845 nan 8.270 nan 0.000 0.436 241 E N 0.368 120.569 120.200 0.001 0.000 2.051 241 E HA -0.119 4.285 4.350 0.090 0.000 0.192 241 E C 2.169 178.764 176.600 -0.008 0.000 0.991 241 E CA 1.298 57.697 56.400 -0.002 0.000 0.799 241 E CB -0.166 29.526 29.700 -0.013 0.000 0.748 241 E HN 0.575 nan 8.360 nan 0.000 0.449 242 L N 0.142 121.361 121.223 -0.006 0.000 2.083 242 L HA -0.148 4.246 4.340 0.090 0.000 0.209 242 L C 2.502 179.414 176.870 0.071 0.000 1.083 242 L CA 1.072 55.919 54.840 0.012 0.000 0.752 242 L CB -0.507 41.583 42.059 0.053 0.000 0.899 242 L HN 0.225 nan 8.230 nan 0.000 0.433 243 F N 1.311 121.218 119.950 -0.072 0.000 2.075 243 F HA -0.242 4.339 4.527 0.090 0.000 0.297 243 F C 2.298 178.068 175.800 -0.050 0.000 1.113 243 F CA 1.820 59.783 58.000 -0.062 0.000 1.218 243 F CB -0.259 38.650 39.000 -0.151 0.000 0.984 243 F HN 0.085 nan 8.300 nan 0.000 0.472 244 D N 0.483 120.856 120.400 -0.045 0.000 2.149 244 D HA -0.162 4.532 4.640 0.090 0.000 0.198 244 D C 2.273 178.465 176.300 -0.182 0.000 0.990 244 D CA 2.139 56.059 54.000 -0.134 0.000 0.839 244 D CB -0.371 40.432 40.800 0.005 0.000 0.948 244 D HN 0.466 nan 8.370 nan 0.000 0.460 245 K N 0.487 120.804 120.400 -0.138 0.000 2.356 245 K HA 0.089 4.463 4.320 0.090 0.000 0.195 245 K C 1.821 178.319 176.600 -0.170 0.000 1.037 245 K CA 0.715 56.928 56.287 -0.124 0.000 1.014 245 K CB 0.493 32.945 32.500 -0.081 0.000 0.815 245 K HN 0.114 nan 8.250 nan 0.000 0.507 246 K N -2.346 117.899 120.400 -0.258 0.000 2.755 246 K HA 0.227 4.601 4.320 0.090 0.000 0.214 246 K C 1.545 177.818 176.600 -0.545 0.000 1.572 246 K CA 0.065 56.106 56.287 -0.410 0.000 1.020 246 K CB 0.265 32.383 32.500 -0.637 0.000 1.905 246 K HN 0.128 nan 8.250 nan 0.000 0.467 247 Y N 1.892 121.836 120.300 -0.594 0.000 2.333 247 Y HA -0.162 4.443 4.550 0.091 0.000 0.290 247 Y C 2.320 178.036 175.900 -0.307 0.000 1.144 247 Y CA 1.650 59.473 58.100 -0.461 0.000 1.228 247 Y CB 0.049 38.368 38.460 -0.236 0.000 0.985 247 Y HN 0.238 nan 8.280 nan 0.000 0.542 248 S N -1.044 114.330 115.700 -0.544 0.000 2.561 248 S HA -0.021 4.503 4.470 0.090 0.000 0.225 248 S C 0.930 175.382 174.600 -0.246 0.000 0.977 248 S CA 0.222 58.036 58.200 -0.642 0.000 0.926 248 S CB -1.032 61.411 63.200 -1.261 0.000 0.769 248 S HN 0.331 nan 8.310 nan 0.000 0.533 249 T N -0.694 113.774 114.554 -0.144 0.000 2.928 249 T HA 0.457 4.861 4.350 0.090 0.000 0.284 249 T C 0.641 175.356 174.700 0.024 0.000 1.008 249 T CA -0.758 61.308 62.100 -0.055 0.000 1.057 249 T CB 1.296 70.137 68.868 -0.045 0.000 1.018 249 T HN -0.069 nan 8.240 nan 0.000 0.493 250 E N 1.398 121.601 120.200 0.006 0.000 2.152 250 E HA -0.078 4.326 4.350 0.090 0.000 0.192 250 E C 1.868 178.468 176.600 0.001 0.000 0.983 250 E CA 1.043 57.448 56.400 0.008 0.000 0.818 250 E CB -0.137 29.560 29.700 -0.005 0.000 0.758 250 E HN 0.812 nan 8.360 nan 0.000 0.467 251 E N 0.725 120.929 120.200 0.006 0.000 2.058 251 E HA -0.177 4.227 4.350 0.090 0.000 0.194 251 E C 1.738 178.336 176.600 -0.004 0.000 0.997 251 E CA 1.132 57.529 56.400 -0.005 0.000 0.801 251 E CB -0.479 29.224 29.700 0.006 0.000 0.746 251 E HN 0.392 nan 8.360 nan 0.000 0.450 252 W N 1.809 123.027 121.300 -0.136 0.000 2.354 252 W HA -0.178 4.534 4.660 0.087 0.000 0.315 252 W C 1.526 177.948 176.519 -0.162 0.000 1.206 252 W CA 1.507 58.745 57.345 -0.178 0.000 1.290 252 W CB -0.394 28.923 29.460 -0.239 0.000 1.152 252 W HN 0.070 nan 8.180 nan 0.000 0.489 253 N N 0.525 119.210 118.700 -0.026 0.000 2.106 253 N HA -0.186 4.609 4.740 0.090 0.000 0.188 253 N C 1.764 177.164 175.510 -0.184 0.000 1.029 253 N CA 2.070 55.064 53.050 -0.092 0.000 0.848 253 N CB -0.593 37.939 38.487 0.076 0.000 1.007 253 N HN 0.229 nan 8.380 nan 0.000 0.423 254 M N -0.779 118.744 119.600 -0.128 0.000 2.492 254 M HA 0.216 4.750 4.480 0.090 0.000 0.255 254 M C 0.489 176.697 176.300 -0.155 0.000 1.139 254 M CA 0.420 55.649 55.300 -0.118 0.000 1.096 254 M CB 0.682 33.244 32.600 -0.064 0.000 1.360 254 M HN 0.205 nan 8.290 nan 0.000 0.480 255 G N 1.191 109.880 108.800 -0.185 0.000 2.165 255 G HA2 -0.148 3.866 3.960 0.090 0.000 0.226 255 G HA3 -0.148 3.866 3.960 0.090 0.000 0.226 255 G C -0.467 174.363 174.900 -0.118 0.000 1.035 255 G CA 0.334 45.318 45.100 -0.193 0.000 0.744 255 G HN 0.582 nan 8.290 nan 0.000 0.501 256 L N 0.000 121.173 121.223 -0.084 0.000 2.949 256 L HA 0.000 4.394 4.340 0.090 0.000 0.249 256 L CA 0.000 54.807 54.840 -0.055 0.000 0.813 256 L CB 0.000 42.031 42.059 -0.046 0.000 0.961 256 L HN 0.000 nan 8.230 nan 0.000 0.502