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 1r11_1_A DATA FIRST_RESID 3 DATA SEQUENCE GGDFAVVKAK KSLERRGFGV KRGDKIYLHP LEVVYLQIKG IESFGELEDV DATA SEQUENCE LSWAESRMED FSTYYFVYED LRDRGNKVKI QGEFLLTKKP YLPISERKTI DATA SEQUENCE RMEEIAEKAR NFDELRLAVV DEESEITYFR VYEPDMMGEQ KEELPEIAGV DATA SEQUENCE LSDEYVITKQ TEIFSRYFYG SEKGDLVTLS LIESLYLLDL GKLNLLNADR DATA SEQUENCE EELVKRAREV ERNFDRRYEV YRNLKERGFV VKTGFKFGSE FRVYRKVESV DATA SEQUENCE DDLPHSEYLV DIADSREIRL IDLARAVRLA QNVRKRMVFA YGKNYLCFER DATA SEQUENCE VKV 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.982 3.960 0.037 0.000 0.244 3 G C 0.000 174.998 174.900 0.164 0.000 0.946 3 G CA 0.000 45.150 45.100 0.084 0.000 0.502 4 G N 0.909 109.847 108.800 0.231 0.000 2.265 4 G HA2 0.300 4.282 3.960 0.037 0.000 0.246 4 G HA3 0.300 4.282 3.960 0.037 0.000 0.246 4 G C -0.787 174.205 174.900 0.153 0.000 1.299 4 G CA 0.369 45.596 45.100 0.210 0.000 1.117 4 G HN 0.801 nan 8.290 nan 0.000 0.485 5 D N -0.365 120.080 120.400 0.074 0.000 2.582 5 D HA 0.577 5.239 4.640 0.037 0.000 0.246 5 D C -0.496 175.473 176.300 -0.552 0.000 1.334 5 D CA 0.384 54.238 54.000 -0.244 0.000 0.805 5 D CB 0.401 40.995 40.800 -0.343 0.000 1.087 5 D HN 0.236 nan 8.370 nan 0.000 0.499 6 F N 0.151 120.247 119.950 0.244 0.000 2.985 6 F HA 0.695 5.244 4.527 0.037 0.000 0.322 6 F C -0.861 175.114 175.800 0.291 0.000 1.187 6 F CA -1.370 56.810 58.000 0.300 0.000 0.910 6 F CB 0.765 39.935 39.000 0.284 0.000 1.411 6 F HN -0.262 nan 8.300 nan 0.000 0.492 7 A N 0.505 123.601 122.820 0.460 0.000 2.374 7 A HA 0.774 5.116 4.320 0.037 0.000 0.317 7 A C -1.916 175.699 177.584 0.051 0.000 1.094 7 A CA -0.805 51.265 52.037 0.056 0.000 0.765 7 A CB 1.802 20.624 19.000 -0.296 0.000 1.268 7 A HN 0.748 nan 8.150 nan 0.000 0.438 8 V N 4.133 124.026 119.914 -0.036 0.000 2.380 8 V HA 0.598 4.740 4.120 0.037 0.000 0.286 8 V C -0.381 175.634 176.094 -0.133 0.000 1.015 8 V CA -0.183 61.979 62.300 -0.231 0.000 0.834 8 V CB 1.069 32.669 31.823 -0.373 0.000 1.009 8 V HN 1.388 nan 8.190 nan 0.000 0.428 9 V N 3.743 123.592 119.914 -0.110 0.000 3.177 9 V HA 0.715 4.857 4.120 0.037 0.000 0.319 9 V C -0.076 175.967 176.094 -0.085 0.000 1.125 9 V CA -1.237 61.035 62.300 -0.047 0.000 1.029 9 V CB 1.709 33.550 31.823 0.030 0.000 1.119 9 V HN 0.890 nan 8.190 nan 0.000 0.452 10 K N 2.207 122.569 120.400 -0.063 0.000 2.383 10 K HA 0.560 4.902 4.320 0.037 0.000 0.286 10 K C 0.286 176.865 176.600 -0.035 0.000 1.051 10 K CA 0.599 56.855 56.287 -0.053 0.000 0.974 10 K CB 0.357 32.829 32.500 -0.047 0.000 0.968 10 K HN 1.363 nan 8.250 nan 0.000 0.475 11 A N 5.614 128.417 122.820 -0.028 0.000 2.550 11 A HA -0.006 4.337 4.320 0.037 0.000 0.263 11 A C -0.414 177.174 177.584 0.007 0.000 1.065 11 A CA 0.493 52.527 52.037 -0.004 0.000 0.786 11 A CB -0.247 18.755 19.000 0.004 0.000 0.985 11 A HN 0.770 nan 8.150 nan 0.000 0.518 12 K N 2.031 122.444 120.400 0.022 0.000 2.156 12 K HA 0.245 4.587 4.320 0.037 0.000 0.254 12 K C 0.761 177.391 176.600 0.049 0.000 0.950 12 K CA -0.680 55.623 56.287 0.027 0.000 0.849 12 K CB 2.147 34.659 32.500 0.021 0.000 1.100 12 K HN 0.702 nan 8.250 nan 0.000 0.434 13 K N 0.993 121.419 120.400 0.043 0.000 2.155 13 K HA -0.119 4.223 4.320 0.037 0.000 0.203 13 K C 1.742 178.386 176.600 0.072 0.000 1.052 13 K CA 1.749 58.067 56.287 0.051 0.000 0.948 13 K CB 0.128 32.651 32.500 0.038 0.000 0.728 13 K HN 0.622 nan 8.250 nan 0.000 0.448 14 S N 0.835 116.583 115.700 0.080 0.000 2.383 14 S HA -0.133 4.359 4.470 0.037 0.000 0.227 14 S C 1.997 176.711 174.600 0.190 0.000 1.026 14 S CA 0.878 59.146 58.200 0.113 0.000 0.981 14 S CB -0.571 62.685 63.200 0.095 0.000 0.818 14 S HN 0.268 nan 8.310 nan 0.000 0.472 15 L N 1.383 122.714 121.223 0.179 0.000 1.994 15 L HA -0.119 4.243 4.340 0.037 0.000 0.208 15 L C 3.076 180.112 176.870 0.277 0.000 1.071 15 L CA 1.825 56.824 54.840 0.265 0.000 0.745 15 L CB -0.667 41.490 42.059 0.162 0.000 0.892 15 L HN 0.422 nan 8.230 nan 0.000 0.431 16 E N 0.034 120.331 120.200 0.162 0.000 2.017 16 E HA -0.269 4.103 4.350 0.037 0.000 0.193 16 E C 2.158 178.813 176.600 0.092 0.000 0.997 16 E CA 1.163 57.632 56.400 0.115 0.000 0.804 16 E CB -0.286 29.462 29.700 0.078 0.000 0.757 16 E HN 0.344 nan 8.360 nan 0.000 0.448 17 R N 0.711 121.262 120.500 0.085 0.000 2.357 17 R HA -0.071 4.291 4.340 0.037 0.000 0.202 17 R C 1.101 177.425 176.300 0.040 0.000 1.047 17 R CA 0.665 56.798 56.100 0.055 0.000 1.034 17 R CB 0.194 30.524 30.300 0.051 0.000 0.875 17 R HN -0.086 nan 8.270 nan 0.000 0.473 18 R N -0.608 119.928 120.500 0.059 0.000 2.404 18 R HA 0.181 4.543 4.340 0.037 0.000 0.237 18 R C 0.721 176.859 176.300 -0.270 0.000 0.907 18 R CA 0.415 56.481 56.100 -0.055 0.000 1.063 18 R CB 0.328 30.709 30.300 0.135 0.000 1.134 18 R HN 0.415 nan 8.270 nan 0.000 0.529 19 G N 1.207 109.951 108.800 -0.094 0.000 2.198 19 G HA2 -0.299 3.683 3.960 0.037 0.000 0.260 19 G HA3 -0.299 3.683 3.960 0.037 0.000 0.260 19 G C -0.118 174.737 174.900 -0.076 0.000 1.025 19 G CA 0.002 45.053 45.100 -0.083 0.000 0.769 19 G HN 0.285 nan 8.290 nan 0.000 0.507 20 F N 1.141 121.158 119.950 0.111 0.000 2.445 20 F HA 0.469 5.019 4.527 0.037 0.000 0.359 20 F C 1.382 177.268 175.800 0.144 0.000 1.101 20 F CA 0.809 58.901 58.000 0.154 0.000 1.177 20 F CB 1.021 40.127 39.000 0.176 0.000 1.110 20 F HN 0.754 nan 8.300 nan 0.000 0.522 21 G N 1.883 110.890 108.800 0.345 0.000 2.795 21 G HA2 -0.089 3.893 3.960 0.037 0.000 0.664 21 G HA3 -0.089 3.893 3.960 0.037 0.000 0.664 21 G C -1.632 173.380 174.900 0.186 0.000 1.381 21 G CA -1.072 44.189 45.100 0.268 0.000 0.853 21 G HN 0.616 nan 8.290 nan 0.000 0.545 22 V N 1.333 121.338 119.914 0.153 0.000 2.326 22 V HA 0.460 4.603 4.120 0.037 0.000 0.281 22 V C 0.702 176.876 176.094 0.135 0.000 1.015 22 V CA -0.057 62.314 62.300 0.119 0.000 0.823 22 V CB 1.241 33.110 31.823 0.076 0.000 1.009 22 V HN 1.053 nan 8.190 nan 0.000 0.436 23 K N 4.894 125.358 120.400 0.107 0.000 2.436 23 K HA 0.248 4.591 4.320 0.037 0.000 0.275 23 K C 0.208 176.880 176.600 0.121 0.000 0.999 23 K CA 0.262 56.609 56.287 0.100 0.000 0.980 23 K CB 0.501 33.044 32.500 0.071 0.000 0.919 23 K HN 0.632 nan 8.250 nan 0.000 0.484 24 R N 2.975 123.570 120.500 0.159 0.000 2.593 24 R HA 0.202 4.564 4.340 0.037 0.000 0.258 24 R C -0.195 176.182 176.300 0.127 0.000 1.410 24 R CA 0.440 56.635 56.100 0.157 0.000 1.537 24 R CB 0.168 30.599 30.300 0.219 0.000 1.362 24 R HN 1.091 nan 8.270 nan 0.000 0.734 25 G N 1.306 110.151 108.800 0.075 0.000 2.134 25 G HA2 -0.269 3.714 3.960 0.037 0.000 0.225 25 G HA3 -0.269 3.714 3.960 0.037 0.000 0.225 25 G C -0.360 174.561 174.900 0.036 0.000 1.944 25 G CA 0.183 45.313 45.100 0.051 0.000 1.512 25 G HN 0.466 nan 8.290 nan 0.000 0.493 26 D N 0.566 120.981 120.400 0.025 0.000 2.562 26 D HA 0.323 4.985 4.640 0.037 0.000 0.246 26 D C 0.287 176.577 176.300 -0.017 0.000 1.347 26 D CA -0.021 53.983 54.000 0.007 0.000 0.800 26 D CB 0.536 41.340 40.800 0.005 0.000 1.111 26 D HN 0.563 nan 8.370 nan 0.000 0.508 27 K N 0.558 120.944 120.400 -0.024 0.000 2.316 27 K HA 0.627 4.970 4.320 0.037 0.000 0.251 27 K C -1.044 175.494 176.600 -0.103 0.000 0.934 27 K CA -0.911 55.308 56.287 -0.113 0.000 0.802 27 K CB 2.625 34.997 32.500 -0.213 0.000 1.171 27 K HN -0.112 nan 8.250 nan 0.000 0.426 28 I N 2.517 122.989 120.570 -0.164 0.000 2.378 28 I HA 0.225 4.418 4.170 0.037 0.000 0.291 28 I C -0.953 175.020 176.117 -0.239 0.000 0.992 28 I CA -0.565 60.683 61.300 -0.086 0.000 1.154 28 I CB 0.808 38.822 38.000 0.022 0.000 1.315 28 I HN 0.427 nan 8.210 nan 0.000 0.448 29 Y N 6.384 126.633 120.300 -0.086 0.000 2.316 29 Y HA 0.489 5.061 4.550 0.037 0.000 0.331 29 Y C -0.103 175.751 175.900 -0.075 0.000 1.083 29 Y CA -0.257 57.699 58.100 -0.240 0.000 1.206 29 Y CB 0.751 38.810 38.460 -0.668 0.000 1.195 29 Y HN 0.278 nan 8.280 nan 0.000 0.497 30 L N 4.122 125.458 121.223 0.188 0.000 2.329 30 L HA 0.330 4.693 4.340 0.037 0.000 0.279 30 L C -0.080 177.255 176.870 0.776 0.000 1.014 30 L CA -0.855 54.219 54.840 0.389 0.000 0.814 30 L CB 1.288 43.492 42.059 0.242 0.000 1.257 30 L HN 0.628 nan 8.230 nan 0.000 0.424 31 H N 4.851 124.219 119.070 0.497 0.000 2.525 31 H HA 0.177 4.755 4.556 0.037 0.000 0.339 31 H C -1.957 173.490 175.328 0.199 0.000 1.109 31 H CA -1.610 54.633 56.048 0.325 0.000 1.352 31 H CB 2.185 32.079 29.762 0.220 0.000 1.461 31 H HN 0.333 nan 8.280 nan 0.000 0.533 32 P HA -0.239 nan 4.420 nan 0.000 0.217 32 P C 1.852 179.278 177.300 0.210 0.000 1.158 32 P CA 0.799 63.834 63.100 -0.108 0.000 0.887 32 P CB 0.266 31.616 31.700 -0.583 0.000 0.792 33 L N -0.436 120.997 121.223 0.351 0.000 2.089 33 L HA -0.198 4.164 4.340 0.037 0.000 0.213 33 L C 2.322 179.234 176.870 0.070 0.000 1.079 33 L CA 1.830 56.781 54.840 0.184 0.000 0.758 33 L CB -1.615 40.386 42.059 -0.097 0.000 0.891 33 L HN 0.071 nan 8.230 nan 0.000 0.433 34 E N -1.698 118.616 120.200 0.189 0.000 2.086 34 E HA -0.099 4.273 4.350 0.037 0.000 0.190 34 E C 2.218 179.001 176.600 0.304 0.000 0.975 34 E CA 0.647 57.231 56.400 0.307 0.000 0.813 34 E CB 0.133 30.070 29.700 0.394 0.000 0.768 34 E HN 0.206 nan 8.360 nan 0.000 0.457 35 V N 0.828 120.866 119.914 0.207 0.000 2.219 35 V HA -0.306 3.836 4.120 0.037 0.000 0.248 35 V C 2.319 178.508 176.094 0.158 0.000 1.053 35 V CA 1.767 64.072 62.300 0.009 0.000 1.009 35 V CB -0.553 31.129 31.823 -0.236 0.000 0.636 35 V HN 0.169 nan 8.190 nan 0.000 0.445 36 V N -1.035 118.989 119.914 0.183 0.000 2.392 36 V HA -0.323 3.820 4.120 0.037 0.000 0.249 36 V C 2.148 178.378 176.094 0.226 0.000 1.059 36 V CA 2.532 64.913 62.300 0.135 0.000 1.051 36 V CB -0.920 30.927 31.823 0.040 0.000 0.658 36 V HN 0.664 nan 8.190 nan 0.000 0.455 37 Y N 0.494 121.005 120.300 0.351 0.000 2.114 37 Y HA -0.231 4.342 4.550 0.037 0.000 0.284 37 Y C 2.319 178.382 175.900 0.272 0.000 1.143 37 Y CA 1.723 60.118 58.100 0.492 0.000 1.135 37 Y CB -0.262 38.612 38.460 0.690 0.000 0.980 37 Y HN 0.093 nan 8.280 nan 0.000 0.499 38 L N 0.079 121.474 121.223 0.287 0.000 2.013 38 L HA -0.320 4.043 4.340 0.037 0.000 0.212 38 L C 2.565 179.475 176.870 0.067 0.000 1.073 38 L CA 2.180 57.066 54.840 0.078 0.000 0.753 38 L CB -0.928 41.194 42.059 0.106 0.000 0.890 38 L HN 0.356 nan 8.230 nan 0.000 0.432 39 Q N 0.754 120.664 119.800 0.184 0.000 1.993 39 Q HA -0.208 4.154 4.340 0.037 0.000 0.202 39 Q C 2.124 178.149 176.000 0.042 0.000 0.984 39 Q CA 1.897 57.779 55.803 0.132 0.000 0.837 39 Q CB -0.276 28.594 28.738 0.219 0.000 0.902 39 Q HN 0.456 nan 8.270 nan 0.000 0.423 40 I N -0.016 120.578 120.570 0.039 0.000 2.286 40 I HA -0.235 3.957 4.170 0.037 0.000 0.248 40 I C 1.847 177.941 176.117 -0.038 0.000 1.115 40 I CA 1.134 62.449 61.300 0.024 0.000 1.392 40 I CB -0.087 37.968 38.000 0.092 0.000 1.065 40 I HN 0.127 nan 8.210 nan 0.000 0.418 41 K N 0.450 120.764 120.400 -0.144 0.000 2.418 41 K HA 0.142 4.484 4.320 0.037 0.000 0.195 41 K C 1.006 177.548 176.600 -0.097 0.000 1.035 41 K CA 0.753 56.926 56.287 -0.191 0.000 1.003 41 K CB 0.091 32.321 32.500 -0.449 0.000 0.793 41 K HN 0.357 nan 8.250 nan 0.000 0.494 42 G N 0.374 109.131 108.800 -0.072 0.000 2.141 42 G HA2 -0.207 3.775 3.960 0.037 0.000 0.195 42 G HA3 -0.207 3.775 3.960 0.037 0.000 0.195 42 G C 0.556 175.418 174.900 -0.064 0.000 1.012 42 G CA 0.211 45.279 45.100 -0.053 0.000 0.696 42 G HN 0.271 nan 8.290 nan 0.000 0.508 43 I N -0.397 120.125 120.570 -0.079 0.000 3.941 43 I HA 0.309 4.501 4.170 0.037 0.000 0.321 43 I C 0.598 176.634 176.117 -0.135 0.000 1.284 43 I CA 0.588 61.836 61.300 -0.085 0.000 1.226 43 I CB 0.253 38.207 38.000 -0.077 0.000 1.045 43 I HN 0.111 nan 8.210 nan 0.000 0.420 44 E N -0.104 119.991 120.200 -0.176 0.000 2.388 44 E HA 0.220 4.592 4.350 0.037 0.000 0.282 44 E C -1.439 174.910 176.600 -0.418 0.000 1.026 44 E CA -0.272 55.920 56.400 -0.348 0.000 0.820 44 E CB 2.072 31.464 29.700 -0.513 0.000 1.226 44 E HN -0.238 nan 8.360 nan 0.000 0.432 45 S N 1.398 116.805 115.700 -0.489 0.000 2.433 45 S HA 0.446 4.938 4.470 0.037 0.000 0.310 45 S C 0.012 174.337 174.600 -0.457 0.000 1.097 45 S CA -0.509 57.487 58.200 -0.341 0.000 1.103 45 S CB -0.066 63.027 63.200 -0.178 0.000 0.992 45 S HN 0.402 nan 8.310 nan 0.000 0.469 46 F N 2.436 122.328 119.950 -0.097 0.000 2.695 46 F HA 0.616 5.165 4.527 0.037 0.000 0.303 46 F C 1.319 177.041 175.800 -0.131 0.000 1.091 46 F CA -0.344 57.575 58.000 -0.135 0.000 1.300 46 F CB -0.725 38.159 39.000 -0.194 0.000 1.071 46 F HN 0.740 nan 8.300 nan 0.000 0.578 47 G N -0.044 108.792 108.800 0.060 0.000 2.253 47 G HA2 -0.072 3.911 3.960 0.037 0.000 0.190 47 G HA3 -0.072 3.911 3.960 0.037 0.000 0.190 47 G C -1.281 173.625 174.900 0.010 0.000 1.274 47 G CA -0.845 44.261 45.100 0.010 0.000 1.275 47 G HN 0.004 nan 8.290 nan 0.000 0.518 48 E N 0.809 121.011 120.200 0.003 0.000 2.283 48 E HA 0.482 4.855 4.350 0.037 0.000 0.278 48 E C 1.307 177.915 176.600 0.013 0.000 1.027 48 E CA -0.718 55.685 56.400 0.005 0.000 0.843 48 E CB 1.644 31.344 29.700 -0.000 0.000 1.062 48 E HN 0.496 nan 8.360 nan 0.000 0.401 49 L N 4.622 125.856 121.223 0.019 0.000 2.013 49 L HA -0.242 4.120 4.340 0.037 0.000 0.212 49 L C 1.852 178.734 176.870 0.021 0.000 1.073 49 L CA 2.480 57.336 54.840 0.027 0.000 0.753 49 L CB -0.509 41.570 42.059 0.032 0.000 0.890 49 L HN 0.691 nan 8.230 nan 0.000 0.432 50 E N -2.182 118.028 120.200 0.018 0.000 2.347 50 E HA -0.175 4.197 4.350 0.037 0.000 0.196 50 E C 1.513 178.115 176.600 0.005 0.000 1.008 50 E CA 1.112 57.521 56.400 0.014 0.000 0.852 50 E CB -0.401 29.309 29.700 0.018 0.000 0.783 50 E HN 0.497 nan 8.360 nan 0.000 0.505 51 D N 1.058 121.460 120.400 0.003 0.000 2.085 51 D HA -0.111 4.552 4.640 0.037 0.000 0.199 51 D C 2.195 178.501 176.300 0.009 0.000 0.981 51 D CA 1.553 55.552 54.000 -0.001 0.000 0.834 51 D CB -0.225 40.566 40.800 -0.014 0.000 0.992 51 D HN 0.130 nan 8.370 nan 0.000 0.457 52 V N 2.062 121.975 119.914 -0.002 0.000 2.252 52 V HA -0.257 3.885 4.120 0.037 0.000 0.249 52 V C 2.792 178.903 176.094 0.028 0.000 1.056 52 V CA 1.275 63.582 62.300 0.013 0.000 1.022 52 V CB -0.656 31.164 31.823 -0.006 0.000 0.641 52 V HN 0.239 nan 8.190 nan 0.000 0.445 53 L N 0.423 121.625 121.223 -0.035 0.000 1.978 53 L HA -0.293 4.070 4.340 0.037 0.000 0.218 53 L C 2.822 179.559 176.870 -0.221 0.000 1.075 53 L CA 2.544 57.306 54.840 -0.131 0.000 0.767 53 L CB -1.034 41.014 42.059 -0.018 0.000 0.890 53 L HN 0.577 nan 8.230 nan 0.000 0.434 54 S N -0.773 114.873 115.700 -0.090 0.000 2.359 54 S HA -0.287 4.205 4.470 0.037 0.000 0.224 54 S C 1.764 176.306 174.600 -0.097 0.000 1.035 54 S CA 1.713 59.862 58.200 -0.085 0.000 1.018 54 S CB -0.637 62.547 63.200 -0.027 0.000 0.876 54 S HN 0.526 nan 8.310 nan 0.000 0.448 55 W N 2.198 123.354 121.300 -0.240 0.000 2.333 55 W HA -0.091 4.591 4.660 0.037 0.000 0.316 55 W C 2.505 178.806 176.519 -0.364 0.000 1.215 55 W CA 2.032 59.224 57.345 -0.254 0.000 1.278 55 W CB -0.965 28.361 29.460 -0.224 0.000 1.154 55 W HN 0.369 nan 8.180 nan 0.000 0.486 56 A N -0.082 122.436 122.820 -0.503 0.000 1.972 56 A HA -0.195 4.147 4.320 0.037 0.000 0.219 56 A C 1.843 178.744 177.584 -1.138 0.000 1.169 56 A CA 1.884 53.274 52.037 -1.078 0.000 0.635 56 A CB -0.830 17.532 19.000 -1.064 0.000 0.810 56 A HN 0.513 nan 8.150 nan 0.000 0.446 57 E N 0.276 119.906 120.200 -0.950 0.000 2.031 57 E HA -0.128 4.244 4.350 0.037 0.000 0.193 57 E C 1.700 178.079 176.600 -0.369 0.000 0.994 57 E CA 1.473 57.518 56.400 -0.592 0.000 0.800 57 E CB -0.103 29.399 29.700 -0.330 0.000 0.752 57 E HN 0.709 nan 8.360 nan 0.000 0.447 58 S N -0.117 115.364 115.700 -0.365 0.000 2.768 58 S HA 0.207 4.699 4.470 0.037 0.000 0.246 58 S C 1.157 175.546 174.600 -0.352 0.000 1.006 58 S CA -0.129 57.904 58.200 -0.277 0.000 1.075 58 S CB 0.455 63.541 63.200 -0.191 0.000 0.786 58 S HN -0.005 nan 8.310 nan 0.000 0.468 59 R N 0.857 121.078 120.500 -0.465 0.000 2.310 59 R HA 0.473 4.835 4.340 0.037 0.000 0.199 59 R C 0.409 176.479 176.300 -0.383 0.000 0.891 59 R CA 0.736 56.523 56.100 -0.522 0.000 1.060 59 R CB 0.327 30.106 30.300 -0.868 0.000 1.188 59 R HN 0.742 nan 8.270 nan 0.000 0.607 60 M N -1.302 118.116 119.600 -0.305 0.000 2.446 60 M HA 0.540 5.043 4.480 0.037 0.000 0.294 60 M C -0.831 175.399 176.300 -0.117 0.000 1.158 60 M CA -0.714 54.464 55.300 -0.204 0.000 0.899 60 M CB 2.735 35.220 32.600 -0.192 0.000 1.687 60 M HN -0.283 nan 8.290 nan 0.000 0.455 61 E N 1.432 121.569 120.200 -0.105 0.000 2.373 61 E HA 0.057 4.429 4.350 0.037 0.000 0.263 61 E C -0.575 176.019 176.600 -0.009 0.000 1.073 61 E CA 0.728 57.101 56.400 -0.047 0.000 0.894 61 E CB 0.547 30.222 29.700 -0.042 0.000 1.008 61 E HN 0.874 nan 8.360 nan 0.000 0.420 62 D N 2.530 122.969 120.400 0.066 0.000 2.697 62 D HA -0.260 4.402 4.640 0.037 0.000 0.235 62 D C 0.664 177.068 176.300 0.174 0.000 1.167 62 D CA 0.491 54.574 54.000 0.139 0.000 0.656 62 D CB -1.096 39.815 40.800 0.185 0.000 1.025 62 D HN 0.475 nan 8.370 nan 0.000 0.419 63 F N 1.987 121.932 119.950 -0.009 0.000 2.065 63 F HA -0.292 4.257 4.527 0.038 0.000 0.298 63 F C 2.521 178.347 175.800 0.043 0.000 1.112 63 F CA 2.366 60.356 58.000 -0.016 0.000 1.212 63 F CB -0.524 38.415 39.000 -0.102 0.000 0.975 63 F HN 0.142 nan 8.300 nan 0.000 0.476 64 S N -1.540 114.039 115.700 -0.201 0.000 2.555 64 S HA -0.108 4.385 4.470 0.037 0.000 0.230 64 S C 1.828 176.290 174.600 -0.229 0.000 0.978 64 S CA 1.181 59.165 58.200 -0.359 0.000 0.934 64 S CB -1.109 62.108 63.200 0.028 0.000 0.766 64 S HN 0.724 nan 8.310 nan 0.000 0.533 65 T N -1.153 113.369 114.554 -0.054 0.000 3.053 65 T HA 0.131 4.503 4.350 0.037 0.000 0.236 65 T C 1.504 176.185 174.700 -0.031 0.000 0.996 65 T CA 0.286 62.410 62.100 0.040 0.000 1.185 65 T CB -0.841 68.067 68.868 0.066 0.000 0.892 65 T HN 0.292 nan 8.240 nan 0.000 0.432 66 Y N 0.426 120.671 120.300 -0.091 0.000 2.151 66 Y HA -0.087 4.485 4.550 0.038 0.000 0.284 66 Y C 2.445 178.274 175.900 -0.118 0.000 1.166 66 Y CA 1.795 59.852 58.100 -0.070 0.000 1.163 66 Y CB -0.893 37.544 38.460 -0.037 0.000 0.974 66 Y HN 0.388 nan 8.280 nan 0.000 0.511 67 Y N -0.548 119.553 120.300 -0.331 0.000 2.128 67 Y HA -0.309 4.263 4.550 0.038 0.000 0.284 67 Y C 2.020 177.782 175.900 -0.229 0.000 1.154 67 Y CA 1.503 59.329 58.100 -0.457 0.000 1.149 67 Y CB -0.945 36.909 38.460 -1.010 0.000 0.976 67 Y HN 0.098 nan 8.280 nan 0.000 0.505 68 F N -1.433 118.401 119.950 -0.193 0.000 2.113 68 F HA -0.228 4.321 4.527 0.037 0.000 0.297 68 F C 2.407 178.084 175.800 -0.205 0.000 1.103 68 F CA 1.247 59.113 58.000 -0.223 0.000 1.248 68 F CB -0.889 38.060 39.000 -0.086 0.000 0.999 68 F HN -0.184 nan 8.300 nan 0.000 0.475 69 V N -0.292 119.621 119.914 -0.001 0.000 2.282 69 V HA -0.366 3.776 4.120 0.037 0.000 0.249 69 V C 2.007 178.053 176.094 -0.081 0.000 1.057 69 V CA 2.184 64.455 62.300 -0.048 0.000 1.032 69 V CB -0.942 30.836 31.823 -0.074 0.000 0.645 69 V HN 0.417 nan 8.190 nan 0.000 0.447 70 Y N 0.875 121.059 120.300 -0.193 0.000 2.089 70 Y HA -0.278 4.295 4.550 0.037 0.000 0.282 70 Y C 2.743 178.498 175.900 -0.243 0.000 1.139 70 Y CA 2.381 60.366 58.100 -0.192 0.000 1.123 70 Y CB -0.335 38.057 38.460 -0.113 0.000 0.980 70 Y HN 0.295 nan 8.280 nan 0.000 0.493 71 E N -0.003 120.084 120.200 -0.188 0.000 2.086 71 E HA -0.367 4.006 4.350 0.037 0.000 0.205 71 E C 1.851 178.423 176.600 -0.047 0.000 1.027 71 E CA 2.127 58.467 56.400 -0.099 0.000 0.830 71 E CB -0.429 29.086 29.700 -0.308 0.000 0.751 71 E HN 0.649 nan 8.360 nan 0.000 0.456 72 D N -0.397 119.965 120.400 -0.064 0.000 2.116 72 D HA -0.172 4.490 4.640 0.037 0.000 0.193 72 D C 2.137 178.373 176.300 -0.107 0.000 0.998 72 D CA 1.311 55.292 54.000 -0.032 0.000 0.836 72 D CB -0.035 40.773 40.800 0.013 0.000 0.951 72 D HN 0.167 nan 8.370 nan 0.000 0.449 73 L N -0.059 121.025 121.223 -0.233 0.000 2.017 73 L HA -0.152 4.210 4.340 0.037 0.000 0.208 73 L C 2.719 179.393 176.870 -0.327 0.000 1.073 73 L CA 1.104 55.743 54.840 -0.335 0.000 0.745 73 L CB -0.408 41.368 42.059 -0.471 0.000 0.894 73 L HN 0.063 nan 8.230 nan 0.000 0.432 74 R N 0.030 120.265 120.500 -0.441 0.000 2.081 74 R HA -0.150 4.213 4.340 0.037 0.000 0.235 74 R C 1.855 178.083 176.300 -0.119 0.000 1.131 74 R CA 1.522 57.380 56.100 -0.404 0.000 0.960 74 R CB -0.591 29.244 30.300 -0.775 0.000 0.856 74 R HN 0.399 nan 8.270 nan 0.000 0.436 75 D N 0.508 120.914 120.400 0.009 0.000 2.239 75 D HA -0.178 4.484 4.640 0.037 0.000 0.202 75 D C 1.693 178.002 176.300 0.015 0.000 0.993 75 D CA 1.227 55.275 54.000 0.079 0.000 0.874 75 D CB -0.183 40.677 40.800 0.100 0.000 0.922 75 D HN 0.270 nan 8.370 nan 0.000 0.464 76 R N -0.758 119.716 120.500 -0.042 0.000 2.299 76 R HA 0.209 4.571 4.340 0.037 0.000 0.197 76 R C 1.510 177.775 176.300 -0.059 0.000 0.971 76 R CA 0.678 56.747 56.100 -0.052 0.000 1.030 76 R CB 0.369 30.620 30.300 -0.082 0.000 0.932 76 R HN 0.223 nan 8.270 nan 0.000 0.477 77 G N 0.281 109.038 108.800 -0.071 0.000 2.231 77 G HA2 -0.208 3.774 3.960 0.037 0.000 0.206 77 G HA3 -0.208 3.774 3.960 0.037 0.000 0.206 77 G C -0.199 174.638 174.900 -0.105 0.000 0.996 77 G CA -0.608 44.453 45.100 -0.064 0.000 0.645 77 G HN 0.232 nan 8.290 nan 0.000 0.498 78 N N 1.032 119.642 118.700 -0.149 0.000 2.482 78 N HA 0.294 5.056 4.740 0.037 0.000 0.260 78 N C -0.060 175.318 175.510 -0.220 0.000 1.236 78 N CA 0.197 53.149 53.050 -0.164 0.000 0.938 78 N CB 0.611 38.991 38.487 -0.179 0.000 1.128 78 N HN 0.305 nan 8.380 nan 0.000 0.448 79 K N 1.140 121.426 120.400 -0.189 0.000 2.284 79 K HA 0.271 4.613 4.320 0.037 0.000 0.287 79 K C -0.641 175.838 176.600 -0.203 0.000 1.081 79 K CA -0.409 55.740 56.287 -0.229 0.000 0.910 79 K CB 0.839 33.241 32.500 -0.162 0.000 1.088 79 K HN 0.228 nan 8.250 nan 0.000 0.478 80 V N 4.219 123.972 119.914 -0.268 0.000 2.432 80 V HA 0.198 4.340 4.120 0.037 0.000 0.275 80 V C 0.241 176.324 176.094 -0.018 0.000 1.043 80 V CA -0.546 61.641 62.300 -0.189 0.000 0.925 80 V CB 1.106 32.673 31.823 -0.426 0.000 0.985 80 V HN 0.605 nan 8.190 nan 0.000 0.466 81 K N 4.772 125.191 120.400 0.031 0.000 2.221 81 K HA 0.622 4.965 4.320 0.037 0.000 0.258 81 K C -1.165 175.499 176.600 0.107 0.000 0.944 81 K CA -0.689 55.640 56.287 0.071 0.000 0.823 81 K CB 1.493 34.026 32.500 0.056 0.000 1.113 81 K HN 0.589 nan 8.250 nan 0.000 0.431 82 I N 3.755 124.375 120.570 0.083 0.000 2.330 82 I HA 0.155 4.348 4.170 0.037 0.000 0.289 82 I C -0.526 175.629 176.117 0.063 0.000 1.001 82 I CA -0.468 60.853 61.300 0.034 0.000 1.193 82 I CB 1.550 39.431 38.000 -0.198 0.000 1.345 82 I HN 0.456 nan 8.210 nan 0.000 0.461 83 Q N 5.691 125.570 119.800 0.131 0.000 2.961 83 Q HA 0.469 4.831 4.340 0.037 0.000 0.223 83 Q C 0.020 176.163 176.000 0.240 0.000 0.859 83 Q CA 0.323 56.222 55.803 0.159 0.000 0.771 83 Q CB 1.266 30.093 28.738 0.148 0.000 1.389 83 Q HN 0.868 nan 8.270 nan 0.000 0.460 84 G N 3.573 112.479 108.800 0.176 0.000 2.675 84 G HA2 -0.415 3.567 3.960 0.037 0.000 0.312 84 G HA3 -0.415 3.567 3.960 0.037 0.000 0.312 84 G C 0.433 175.432 174.900 0.165 0.000 1.186 84 G CA 0.702 45.913 45.100 0.185 0.000 0.965 84 G HN 0.766 nan 8.290 nan 0.000 0.548 85 E N -0.028 120.323 120.200 0.252 0.000 2.548 85 E HA 0.527 4.899 4.350 0.037 0.000 0.206 85 E C -0.226 176.333 176.600 -0.069 0.000 1.005 85 E CA -0.444 55.984 56.400 0.048 0.000 0.951 85 E CB 0.276 29.939 29.700 -0.062 0.000 1.035 85 E HN 0.362 nan 8.360 nan 0.000 0.470 86 F N 1.066 121.134 119.950 0.195 0.000 2.538 86 F HA 0.507 5.056 4.527 0.036 0.000 0.325 86 F C -0.085 175.819 175.800 0.173 0.000 1.066 86 F CA -1.085 57.007 58.000 0.153 0.000 0.946 86 F CB 1.465 40.491 39.000 0.043 0.000 1.199 86 F HN -0.145 nan 8.300 nan 0.000 0.473 87 L N 3.316 124.746 121.223 0.344 0.000 2.334 87 L HA 0.727 5.090 4.340 0.037 0.000 0.273 87 L C -1.020 176.009 176.870 0.266 0.000 1.013 87 L CA -0.802 54.193 54.840 0.259 0.000 0.816 87 L CB 1.885 44.056 42.059 0.188 0.000 1.278 87 L HN 0.426 nan 8.230 nan 0.000 0.431 88 L N 1.268 122.594 121.223 0.172 0.000 2.422 88 L HA 0.673 5.035 4.340 0.037 0.000 0.264 88 L C 0.105 177.022 176.870 0.079 0.000 0.984 88 L CA -0.416 54.516 54.840 0.153 0.000 0.819 88 L CB 2.160 44.282 42.059 0.105 0.000 1.330 88 L HN 0.796 nan 8.230 nan 0.000 0.410 89 T N -1.890 112.726 114.554 0.103 0.000 1.559 89 T HA 0.270 4.642 4.350 0.037 0.000 0.177 89 T C 0.925 175.648 174.700 0.037 0.000 0.688 89 T CA -0.330 61.790 62.100 0.034 0.000 1.094 89 T CB 0.534 69.402 68.868 0.001 0.000 3.358 89 T HN 0.357 nan 8.240 nan 0.000 0.413 90 K N 0.757 121.179 120.400 0.037 0.000 2.365 90 K HA 0.329 4.671 4.320 0.037 0.000 0.197 90 K C 0.057 176.680 176.600 0.038 0.000 1.042 90 K CA 0.532 56.836 56.287 0.028 0.000 0.987 90 K CB 0.135 32.639 32.500 0.008 0.000 0.779 90 K HN 0.288 nan 8.250 nan 0.000 0.484 91 K N 0.084 120.527 120.400 0.073 0.000 2.340 91 K HA 0.348 4.690 4.320 0.037 0.000 0.244 91 K C -2.814 173.764 176.600 -0.035 0.000 0.973 91 K CA -2.446 53.827 56.287 -0.023 0.000 0.828 91 K CB 1.810 34.213 32.500 -0.162 0.000 1.226 91 K HN -0.274 nan 8.250 nan 0.000 0.437 92 P HA 0.222 nan 4.420 nan 0.000 0.290 92 P C -1.492 175.609 177.300 -0.332 0.000 1.276 92 P CA -0.366 62.592 63.100 -0.237 0.000 0.808 92 P CB 0.416 31.705 31.700 -0.685 0.000 0.966 93 Y N 1.956 122.297 120.300 0.068 0.000 2.391 93 Y HA 0.501 5.074 4.550 0.038 0.000 0.341 93 Y C -0.169 175.727 175.900 -0.007 0.000 0.965 93 Y CA -0.999 57.133 58.100 0.054 0.000 1.067 93 Y CB 2.064 40.557 38.460 0.054 0.000 1.199 93 Y HN 0.172 nan 8.280 nan 0.000 0.450 94 L N 6.738 127.967 121.223 0.010 0.000 2.295 94 L HA 0.670 5.032 4.340 0.037 0.000 0.281 94 L C -2.911 173.843 176.870 -0.193 0.000 1.018 94 L CA -2.343 52.356 54.840 -0.234 0.000 0.841 94 L CB 1.029 42.900 42.059 -0.312 0.000 1.218 94 L HN 0.280 nan 8.230 nan 0.000 0.424 95 P HA 0.412 nan 4.420 nan 0.000 0.271 95 P C -1.147 175.937 177.300 -0.360 0.000 1.218 95 P CA 0.030 62.863 63.100 -0.446 0.000 0.780 95 P CB 0.963 32.140 31.700 -0.873 0.000 0.901 96 I N 0.614 121.072 120.570 -0.186 0.000 2.753 96 I HA 0.270 4.463 4.170 0.037 0.000 0.291 96 I C -0.694 175.392 176.117 -0.052 0.000 1.425 96 I CA -0.444 60.798 61.300 -0.097 0.000 1.039 96 I CB 1.826 39.783 38.000 -0.071 0.000 1.349 96 I HN 0.220 nan 8.210 nan 0.000 0.430 97 S N 4.423 120.110 115.700 -0.022 0.000 2.576 97 S HA 0.147 4.640 4.470 0.037 0.000 0.276 97 S C 1.291 175.881 174.600 -0.016 0.000 1.339 97 S CA 0.606 58.804 58.200 -0.004 0.000 1.039 97 S CB 0.996 64.208 63.200 0.021 0.000 0.902 97 S HN 0.868 nan 8.310 nan 0.000 0.516 98 E N 3.432 123.625 120.200 -0.012 0.000 2.301 98 E HA -0.271 4.102 4.350 0.037 0.000 0.202 98 E C 1.559 178.143 176.600 -0.028 0.000 1.017 98 E CA 1.604 57.993 56.400 -0.018 0.000 0.831 98 E CB -0.092 29.601 29.700 -0.012 0.000 0.742 98 E HN 0.724 nan 8.360 nan 0.000 0.491 99 R N 0.099 120.587 120.500 -0.019 0.000 2.280 99 R HA 0.194 4.557 4.340 0.037 0.000 0.195 99 R C 0.301 176.585 176.300 -0.028 0.000 0.935 99 R CA 0.127 56.216 56.100 -0.019 0.000 1.033 99 R CB 0.315 30.613 30.300 -0.004 0.000 0.964 99 R HN -0.036 nan 8.270 nan 0.000 0.489 100 K N 0.474 120.854 120.400 -0.034 0.000 2.126 100 K HA 0.148 4.490 4.320 0.037 0.000 0.257 100 K C -0.095 176.461 176.600 -0.072 0.000 1.007 100 K CA -0.018 56.241 56.287 -0.046 0.000 0.928 100 K CB 1.073 33.550 32.500 -0.038 0.000 1.013 100 K HN -0.032 nan 8.250 nan 0.000 0.473 101 T N -0.771 113.736 114.554 -0.078 0.000 2.940 101 T HA 0.700 5.073 4.350 0.037 0.000 0.288 101 T C 0.067 174.696 174.700 -0.119 0.000 1.033 101 T CA -1.022 61.013 62.100 -0.109 0.000 1.033 101 T CB 0.622 69.434 68.868 -0.093 0.000 1.079 101 T HN 0.523 nan 8.240 nan 0.000 0.496 102 I N -1.538 118.935 120.570 -0.162 0.000 2.957 102 I HA 0.812 5.005 4.170 0.037 0.000 0.310 102 I C -0.798 175.219 176.117 -0.166 0.000 1.063 102 I CA -1.822 59.385 61.300 -0.155 0.000 1.033 102 I CB 2.029 39.921 38.000 -0.180 0.000 1.230 102 I HN 0.413 nan 8.210 nan 0.000 0.447 103 R N 3.232 123.645 120.500 -0.144 0.000 2.337 103 R HA 0.439 4.801 4.340 0.037 0.000 0.319 103 R C 0.666 176.838 176.300 -0.215 0.000 0.954 103 R CA -0.840 55.162 56.100 -0.163 0.000 0.840 103 R CB 1.428 31.659 30.300 -0.114 0.000 1.164 103 R HN 0.633 nan 8.270 nan 0.000 0.472 104 M N 1.151 120.578 119.600 -0.288 0.000 2.191 104 M HA -0.353 4.149 4.480 0.037 0.000 0.246 104 M C 1.831 177.753 176.300 -0.631 0.000 1.085 104 M CA 2.058 57.105 55.300 -0.420 0.000 1.063 104 M CB -0.788 31.519 32.600 -0.489 0.000 1.336 104 M HN 0.675 nan 8.290 nan 0.000 0.398 105 E N 0.247 120.094 120.200 -0.588 0.000 2.153 105 E HA -0.174 4.199 4.350 0.037 0.000 0.194 105 E C 1.616 178.119 176.600 -0.162 0.000 0.988 105 E CA 1.681 57.852 56.400 -0.381 0.000 0.811 105 E CB 0.030 29.656 29.700 -0.124 0.000 0.746 105 E HN 0.689 nan 8.360 nan 0.000 0.466 106 E N -0.543 119.573 120.200 -0.140 0.000 2.415 106 E HA 0.020 4.392 4.350 0.037 0.000 0.197 106 E C 1.611 178.191 176.600 -0.034 0.000 1.007 106 E CA -0.078 56.288 56.400 -0.058 0.000 0.890 106 E CB 0.320 29.990 29.700 -0.050 0.000 0.891 106 E HN 0.298 nan 8.360 nan 0.000 0.496 107 I N 1.151 121.679 120.570 -0.070 0.000 2.584 107 I HA -0.063 4.129 4.170 0.037 0.000 0.255 107 I C 2.383 178.487 176.117 -0.021 0.000 1.145 107 I CA 0.741 62.025 61.300 -0.028 0.000 1.462 107 I CB -1.065 36.939 38.000 0.006 0.000 1.102 107 I HN -0.006 nan 8.210 nan 0.000 0.433 108 A N 0.527 123.306 122.820 -0.069 0.000 1.902 108 A HA -0.232 4.111 4.320 0.037 0.000 0.217 108 A C 2.257 179.874 177.584 0.055 0.000 1.181 108 A CA 1.798 53.828 52.037 -0.011 0.000 0.623 108 A CB -0.545 18.448 19.000 -0.010 0.000 0.818 108 A HN 0.348 nan 8.150 nan 0.000 0.443 109 E N 0.338 120.567 120.200 0.047 0.000 2.153 109 E HA -0.148 4.224 4.350 0.037 0.000 0.194 109 E C 1.879 178.552 176.600 0.122 0.000 0.988 109 E CA 1.630 58.076 56.400 0.077 0.000 0.811 109 E CB -0.124 29.612 29.700 0.060 0.000 0.746 109 E HN 0.654 nan 8.360 nan 0.000 0.466 110 K N -0.717 119.770 120.400 0.145 0.000 2.186 110 K HA 0.139 4.481 4.320 0.037 0.000 0.202 110 K C 1.688 178.476 176.600 0.314 0.000 1.052 110 K CA 0.807 57.247 56.287 0.256 0.000 0.965 110 K CB 0.204 32.857 32.500 0.254 0.000 0.746 110 K HN 0.080 nan 8.250 nan 0.000 0.457 111 A N 1.825 124.771 122.820 0.209 0.000 2.276 111 A HA 0.010 4.352 4.320 0.037 0.000 0.212 111 A C 0.605 178.327 177.584 0.230 0.000 1.230 111 A CA -0.027 52.142 52.037 0.218 0.000 0.844 111 A CB -0.334 18.722 19.000 0.093 0.000 0.860 111 A HN 0.092 nan 8.150 nan 0.000 0.486 112 R N 0.203 120.822 120.500 0.200 0.000 2.254 112 R HA 0.332 4.694 4.340 0.037 0.000 0.318 112 R C -0.128 176.171 176.300 -0.000 0.000 1.031 112 R CA 0.003 56.160 56.100 0.096 0.000 0.905 112 R CB 0.027 30.371 30.300 0.074 0.000 1.050 112 R HN 0.429 nan 8.270 nan 0.000 0.456 113 N N 1.251 119.906 118.700 -0.075 0.000 2.850 113 N HA -0.222 4.540 4.740 0.037 0.000 0.249 113 N C -1.494 173.741 175.510 -0.459 0.000 1.060 113 N CA 1.294 54.196 53.050 -0.246 0.000 0.825 113 N CB -1.162 37.148 38.487 -0.294 0.000 1.132 113 N HN 0.287 nan 8.380 nan 0.000 0.564 114 F N -0.443 119.490 119.950 -0.029 0.000 2.522 114 F HA 0.451 5.000 4.527 0.036 0.000 0.324 114 F C 0.964 176.753 175.800 -0.018 0.000 1.077 114 F CA -0.983 56.994 58.000 -0.039 0.000 0.944 114 F CB 1.666 40.638 39.000 -0.047 0.000 1.175 114 F HN -0.231 nan 8.300 nan 0.000 0.468 115 D N 0.211 120.698 120.400 0.145 0.000 2.469 115 D HA 0.090 4.752 4.640 0.037 0.000 0.213 115 D C 0.813 177.130 176.300 0.028 0.000 1.135 115 D CA 0.399 54.437 54.000 0.063 0.000 0.834 115 D CB 0.426 41.231 40.800 0.008 0.000 1.009 115 D HN 0.539 nan 8.370 nan 0.000 0.507 116 E N -0.150 120.085 120.200 0.058 0.000 2.714 116 E HA 0.182 4.555 4.350 0.037 0.000 0.219 116 E C -0.441 176.085 176.600 -0.123 0.000 0.979 116 E CA -0.323 56.058 56.400 -0.032 0.000 1.092 116 E CB 0.448 30.121 29.700 -0.045 0.000 1.049 116 E HN 0.024 nan 8.360 nan 0.000 0.487 117 L N 1.386 122.560 121.223 -0.082 0.000 2.514 117 L HA 0.245 4.607 4.340 0.037 0.000 0.280 117 L C -0.658 176.123 176.870 -0.148 0.000 1.223 117 L CA 0.706 55.452 54.840 -0.158 0.000 0.864 117 L CB 0.459 42.466 42.059 -0.087 0.000 1.118 117 L HN -0.095 nan 8.230 nan 0.000 0.494 118 R N 4.508 124.887 120.500 -0.202 0.000 2.451 118 R HA 0.443 4.806 4.340 0.037 0.000 0.307 118 R C -1.134 175.211 176.300 0.074 0.000 0.965 118 R CA -0.505 55.548 56.100 -0.078 0.000 0.865 118 R CB 1.160 31.270 30.300 -0.317 0.000 1.174 118 R HN 0.640 nan 8.270 nan 0.000 0.455 119 L N 2.821 124.150 121.223 0.176 0.000 2.325 119 L HA 0.475 4.838 4.340 0.037 0.000 0.284 119 L C -0.468 176.578 176.870 0.292 0.000 1.089 119 L CA -0.175 54.789 54.840 0.207 0.000 0.836 119 L CB 0.816 43.034 42.059 0.264 0.000 1.184 119 L HN 0.718 nan 8.230 nan 0.000 0.444 120 A N 6.199 129.137 122.820 0.196 0.000 2.540 120 A HA 0.517 4.859 4.320 0.037 0.000 0.340 120 A C -0.475 177.077 177.584 -0.052 0.000 1.424 120 A CA -0.458 51.641 52.037 0.103 0.000 0.940 120 A CB 0.563 19.708 19.000 0.241 0.000 1.149 120 A HN 0.455 nan 8.150 nan 0.000 0.505 121 V N 3.365 123.259 119.914 -0.034 0.000 2.465 121 V HA 0.395 4.538 4.120 0.037 0.000 0.279 121 V C 0.208 176.259 176.094 -0.072 0.000 1.045 121 V CA -0.394 61.906 62.300 -0.000 0.000 0.938 121 V CB 1.454 33.353 31.823 0.126 0.000 0.986 121 V HN 0.677 nan 8.190 nan 0.000 0.467 122 V N 1.330 121.213 119.914 -0.052 0.000 2.398 122 V HA 0.518 4.660 4.120 0.037 0.000 0.286 122 V C -0.073 176.002 176.094 -0.030 0.000 1.026 122 V CA -1.031 61.240 62.300 -0.048 0.000 0.868 122 V CB 1.195 33.025 31.823 0.011 0.000 0.982 122 V HN 0.712 nan 8.190 nan 0.000 0.443 123 D N 3.006 123.374 120.400 -0.053 0.000 2.370 123 D HA -0.023 4.639 4.640 0.037 0.000 0.235 123 D C 1.570 177.848 176.300 -0.036 0.000 1.228 123 D CA 0.825 54.797 54.000 -0.047 0.000 0.884 123 D CB 0.739 41.494 40.800 -0.074 0.000 1.201 123 D HN 0.920 nan 8.370 nan 0.000 0.456 124 E N 0.375 120.560 120.200 -0.026 0.000 2.209 124 E HA -0.250 4.123 4.350 0.037 0.000 0.196 124 E C 0.867 177.444 176.600 -0.039 0.000 0.993 124 E CA 1.278 57.666 56.400 -0.019 0.000 0.819 124 E CB -0.063 29.630 29.700 -0.012 0.000 0.745 124 E HN 0.483 nan 8.360 nan 0.000 0.477 125 E N 0.095 120.254 120.200 -0.067 0.000 2.479 125 E HA -0.004 4.368 4.350 0.037 0.000 0.193 125 E C 0.158 176.638 176.600 -0.199 0.000 1.049 125 E CA 0.544 56.883 56.400 -0.102 0.000 0.870 125 E CB 0.441 30.091 29.700 -0.084 0.000 0.944 125 E HN 0.437 nan 8.360 nan 0.000 0.492 126 S N -0.798 114.764 115.700 -0.230 0.000 3.018 126 S HA -0.268 4.225 4.470 0.037 0.000 0.274 126 S C 0.010 174.413 174.600 -0.329 0.000 1.300 126 S CA 0.904 58.854 58.200 -0.417 0.000 1.179 126 S CB -1.902 60.650 63.200 -1.081 0.000 1.427 126 S HN 0.377 nan 8.310 nan 0.000 0.668 127 E N 0.665 120.736 120.200 -0.215 0.000 2.418 127 E HA 0.542 4.914 4.350 0.037 0.000 0.261 127 E C 0.106 176.610 176.600 -0.160 0.000 1.070 127 E CA 0.464 56.767 56.400 -0.163 0.000 0.931 127 E CB 0.619 30.249 29.700 -0.116 0.000 0.954 127 E HN 0.566 nan 8.360 nan 0.000 0.439 128 I N 1.441 121.902 120.570 -0.182 0.000 2.404 128 I HA 0.241 4.433 4.170 0.037 0.000 0.293 128 I C -0.975 174.929 176.117 -0.355 0.000 0.992 128 I CA -0.139 60.980 61.300 -0.301 0.000 1.149 128 I CB 1.601 39.376 38.000 -0.377 0.000 1.315 128 I HN 0.307 nan 8.210 nan 0.000 0.446 129 T N 6.660 120.988 114.554 -0.377 0.000 2.809 129 T HA 0.447 4.819 4.350 0.037 0.000 0.284 129 T C -1.049 173.385 174.700 -0.444 0.000 0.992 129 T CA -0.138 61.752 62.100 -0.350 0.000 0.957 129 T CB 0.405 69.156 68.868 -0.196 0.000 0.942 129 T HN 0.276 nan 8.240 nan 0.000 0.439 130 Y N 2.175 122.350 120.300 -0.208 0.000 2.308 130 Y HA 0.579 5.150 4.550 0.037 0.000 0.329 130 Y C -0.166 175.525 175.900 -0.349 0.000 1.111 130 Y CA -1.019 57.008 58.100 -0.121 0.000 1.179 130 Y CB 0.769 39.238 38.460 0.014 0.000 1.201 130 Y HN 0.537 nan 8.280 nan 0.000 0.483 131 F N 1.830 121.940 119.950 0.266 0.000 2.507 131 F HA 0.434 4.983 4.527 0.036 0.000 0.328 131 F C -0.006 175.890 175.800 0.159 0.000 1.136 131 F CA -1.184 56.955 58.000 0.231 0.000 0.930 131 F CB 1.531 40.716 39.000 0.309 0.000 1.166 131 F HN 0.353 nan 8.300 nan 0.000 0.436 132 R N 2.622 123.289 120.500 0.278 0.000 2.401 132 R HA 0.539 4.901 4.340 0.037 0.000 0.299 132 R C -1.716 174.655 176.300 0.118 0.000 1.064 132 R CA -0.112 56.089 56.100 0.168 0.000 1.000 132 R CB 0.446 30.834 30.300 0.148 0.000 0.973 132 R HN 0.465 nan 8.270 nan 0.000 0.438 133 V N 7.093 126.998 119.914 -0.014 0.000 2.357 133 V HA 0.456 4.598 4.120 0.037 0.000 0.284 133 V C -0.914 175.144 176.094 -0.059 0.000 1.018 133 V CA -0.711 61.410 62.300 -0.298 0.000 0.841 133 V CB 0.176 31.742 31.823 -0.428 0.000 0.991 133 V HN 0.826 nan 8.190 nan 0.000 0.437 134 Y N 0.856 121.049 120.300 -0.178 0.000 2.562 134 Y HA 0.710 5.281 4.550 0.034 0.000 0.345 134 Y C -0.411 175.470 175.900 -0.033 0.000 1.045 134 Y CA -1.484 56.577 58.100 -0.066 0.000 1.028 134 Y CB 1.420 39.868 38.460 -0.020 0.000 1.297 134 Y HN 0.576 nan 8.280 nan 0.000 0.463 135 E N 5.101 125.368 120.200 0.112 0.000 2.166 135 E HA 0.209 4.581 4.350 0.037 0.000 0.279 135 E C -2.292 174.422 176.600 0.190 0.000 1.095 135 E CA -1.848 54.609 56.400 0.095 0.000 0.888 135 E CB 0.269 30.045 29.700 0.126 0.000 1.041 135 E HN 0.410 nan 8.360 nan 0.000 0.414 136 P HA -0.018 nan 4.420 nan 0.000 0.272 136 P C -0.530 176.855 177.300 0.141 0.000 1.230 136 P CA -0.297 62.915 63.100 0.188 0.000 0.788 136 P CB 0.629 32.312 31.700 -0.029 0.000 0.949 137 D N 1.374 121.880 120.400 0.177 0.000 2.343 137 D HA 0.136 4.798 4.640 0.037 0.000 0.255 137 D C -0.160 176.237 176.300 0.162 0.000 1.187 137 D CA -0.012 54.072 54.000 0.139 0.000 0.875 137 D CB 0.104 40.978 40.800 0.124 0.000 1.136 137 D HN 0.037 nan 8.370 nan 0.000 0.469 138 M N 4.866 124.543 119.600 0.128 0.000 3.307 138 M HA 0.228 4.731 4.480 0.037 0.000 0.222 138 M C -0.785 175.636 176.300 0.200 0.000 1.243 138 M CA -0.431 55.025 55.300 0.259 0.000 1.270 138 M CB 0.057 32.640 32.600 -0.028 0.000 1.187 138 M HN 0.377 nan 8.290 nan 0.000 0.598 139 M N 1.110 120.725 119.600 0.026 0.000 2.227 139 M HA 0.595 5.098 4.480 0.037 0.000 0.335 139 M C 0.117 176.060 176.300 -0.595 0.000 1.053 139 M CA -0.538 54.623 55.300 -0.232 0.000 0.973 139 M CB 1.752 34.287 32.600 -0.109 0.000 1.623 139 M HN 0.553 nan 8.290 nan 0.000 0.434 140 G N 3.058 111.366 108.800 -0.820 0.000 2.377 140 G HA2 0.525 4.507 3.960 0.037 0.000 0.299 140 G HA3 0.525 4.507 3.960 0.037 0.000 0.299 140 G C -0.369 174.310 174.900 -0.368 0.000 1.150 140 G CA -0.421 44.178 45.100 -0.834 0.000 0.847 140 G HN 0.743 nan 8.290 nan 0.000 0.501 141 E N 1.620 121.662 120.200 -0.263 0.000 3.170 141 E HA 0.218 4.590 4.350 0.037 0.000 0.212 141 E C -0.573 175.965 176.600 -0.103 0.000 1.143 141 E CA -0.637 55.674 56.400 -0.148 0.000 1.139 141 E CB 0.917 30.552 29.700 -0.109 0.000 1.346 141 E HN 0.348 nan 8.360 nan 0.000 0.432 142 Q N 2.199 121.944 119.800 -0.092 0.000 2.327 142 Q HA 0.305 4.668 4.340 0.037 0.000 0.270 142 Q C -1.442 174.568 176.000 0.017 0.000 1.022 142 Q CA -0.624 55.162 55.803 -0.028 0.000 0.773 142 Q CB 1.512 30.243 28.738 -0.011 0.000 1.251 142 Q HN 0.084 nan 8.270 nan 0.000 0.457 143 K N 2.548 122.974 120.400 0.044 0.000 2.297 143 K HA 0.242 4.585 4.320 0.037 0.000 0.286 143 K C -0.510 176.166 176.600 0.127 0.000 1.053 143 K CA -0.076 56.251 56.287 0.068 0.000 0.940 143 K CB 0.892 33.427 32.500 0.059 0.000 1.019 143 K HN 0.430 nan 8.250 nan 0.000 0.475 144 E N 3.491 123.759 120.200 0.113 0.000 3.651 144 E HA 0.007 4.379 4.350 0.037 0.000 0.220 144 E C -0.927 175.724 176.600 0.084 0.000 1.222 144 E CA -0.341 56.142 56.400 0.138 0.000 1.114 144 E CB 0.756 30.537 29.700 0.135 0.000 1.278 144 E HN 0.508 nan 8.360 nan 0.000 0.412 145 E N 2.312 122.572 120.200 0.100 0.000 2.028 145 E HA 0.215 4.588 4.350 0.037 0.000 0.266 145 E C -0.549 175.992 176.600 -0.098 0.000 0.962 145 E CA -0.495 55.924 56.400 0.032 0.000 0.784 145 E CB 0.182 29.922 29.700 0.066 0.000 1.114 145 E HN 0.219 nan 8.360 nan 0.000 0.414 146 L N 4.748 125.838 121.223 -0.220 0.000 2.357 146 L HA 0.474 4.836 4.340 0.037 0.000 0.273 146 L C -1.758 174.941 176.870 -0.284 0.000 1.080 146 L CA -1.964 52.607 54.840 -0.448 0.000 0.803 146 L CB 1.145 42.982 42.059 -0.369 0.000 1.174 146 L HN 0.399 nan 8.230 nan 0.000 0.443 147 P HA 0.190 nan 4.420 nan 0.000 0.280 147 P C -1.135 176.099 177.300 -0.110 0.000 1.272 147 P CA -0.717 62.308 63.100 -0.124 0.000 0.819 147 P CB 0.851 32.523 31.700 -0.047 0.000 1.122 148 E N 0.389 120.552 120.200 -0.063 0.000 2.166 148 E HA 0.255 4.627 4.350 0.037 0.000 0.279 148 E C 0.104 176.680 176.600 -0.039 0.000 1.095 148 E CA -0.125 56.243 56.400 -0.053 0.000 0.888 148 E CB -0.443 29.235 29.700 -0.036 0.000 1.041 148 E HN 0.362 nan 8.360 nan 0.000 0.414 149 I N 0.261 120.803 120.570 -0.047 0.000 3.133 149 I HA 0.880 5.072 4.170 0.037 0.000 0.311 149 I C -0.907 175.197 176.117 -0.020 0.000 1.072 149 I CA -1.051 60.234 61.300 -0.026 0.000 1.015 149 I CB 2.169 40.154 38.000 -0.024 0.000 1.233 149 I HN 0.346 nan 8.210 nan 0.000 0.473 150 A N 1.840 124.656 122.820 -0.007 0.000 2.398 150 A HA 0.898 5.240 4.320 0.037 0.000 0.301 150 A C -0.450 177.137 177.584 0.005 0.000 1.041 150 A CA -0.134 51.901 52.037 -0.004 0.000 0.711 150 A CB 1.111 20.109 19.000 -0.002 0.000 1.240 150 A HN 1.222 nan 8.150 nan 0.000 0.420 151 G N -0.471 108.333 108.800 0.007 0.000 2.658 151 G HA2 0.722 4.704 3.960 0.037 0.000 0.292 151 G HA3 0.722 4.704 3.960 0.037 0.000 0.292 151 G C -0.911 173.996 174.900 0.012 0.000 1.320 151 G CA -0.084 45.025 45.100 0.015 0.000 0.933 151 G HN 1.872 nan 8.290 nan 0.000 0.476 152 V N -0.047 119.877 119.914 0.016 0.000 2.732 152 V HA 0.776 4.919 4.120 0.037 0.000 0.310 152 V C -0.628 175.478 176.094 0.020 0.000 1.053 152 V CA -0.998 61.310 62.300 0.013 0.000 0.957 152 V CB 1.593 33.422 31.823 0.010 0.000 1.018 152 V HN 0.851 nan 8.190 nan 0.000 0.452 153 L N 5.771 127.002 121.223 0.012 0.000 2.315 153 L HA 0.538 4.900 4.340 0.037 0.000 0.278 153 L C 0.647 177.529 176.870 0.020 0.000 1.088 153 L CA 0.979 55.825 54.840 0.011 0.000 0.899 153 L CB 0.367 42.419 42.059 -0.013 0.000 1.277 153 L HN 1.025 nan 8.230 nan 0.000 0.431 154 S N 2.676 118.408 115.700 0.053 0.000 2.423 154 S HA 0.055 4.548 4.470 0.037 0.000 0.244 154 S C 0.996 175.635 174.600 0.065 0.000 1.267 154 S CA 0.632 58.872 58.200 0.067 0.000 0.988 154 S CB 0.314 63.559 63.200 0.076 0.000 0.978 154 S HN 0.791 nan 8.310 nan 0.000 0.506 155 D N 0.484 120.945 120.400 0.101 0.000 2.088 155 D HA -0.002 4.660 4.640 0.037 0.000 0.196 155 D C 1.121 177.398 176.300 -0.038 0.000 0.983 155 D CA 1.706 55.735 54.000 0.048 0.000 0.846 155 D CB -0.147 40.715 40.800 0.103 0.000 0.992 155 D HN 0.689 nan 8.370 nan 0.000 0.448 156 E N -1.804 118.324 120.200 -0.119 0.000 2.734 156 E HA 0.200 4.572 4.350 0.037 0.000 0.211 156 E C -0.882 175.208 176.600 -0.851 0.000 0.991 156 E CA -0.236 55.861 56.400 -0.506 0.000 1.065 156 E CB 0.706 30.019 29.700 -0.645 0.000 1.047 156 E HN 0.265 nan 8.360 nan 0.000 0.470 157 Y N -0.962 119.318 120.300 -0.033 0.000 2.615 157 Y HA 0.468 5.038 4.550 0.034 0.000 0.341 157 Y C -0.454 175.438 175.900 -0.014 0.000 1.089 157 Y CA -1.693 56.397 58.100 -0.018 0.000 1.049 157 Y CB 1.280 39.731 38.460 -0.015 0.000 1.296 157 Y HN -0.147 nan 8.280 nan 0.000 0.470 158 V N 1.650 121.663 119.914 0.165 0.000 2.448 158 V HA 0.731 4.873 4.120 0.037 0.000 0.295 158 V C -1.057 175.093 176.094 0.093 0.000 1.025 158 V CA -0.670 61.690 62.300 0.099 0.000 0.859 158 V CB 0.907 32.765 31.823 0.058 0.000 0.988 158 V HN 0.605 nan 8.190 nan 0.000 0.431 159 I N 5.092 125.699 120.570 0.061 0.000 2.428 159 I HA 0.712 4.905 4.170 0.037 0.000 0.296 159 I C 0.525 176.662 176.117 0.033 0.000 0.985 159 I CA 0.508 61.831 61.300 0.038 0.000 1.260 159 I CB 1.829 39.839 38.000 0.017 0.000 1.389 159 I HN 0.935 nan 8.210 nan 0.000 0.484 160 T N 4.113 118.686 114.554 0.032 0.000 2.916 160 T HA 0.387 4.760 4.350 0.037 0.000 0.305 160 T C 0.439 175.155 174.700 0.027 0.000 1.119 160 T CA -0.711 61.408 62.100 0.030 0.000 1.008 160 T CB 1.054 69.946 68.868 0.040 0.000 1.129 160 T HN 0.639 nan 8.240 nan 0.000 0.480 161 K N 1.867 122.280 120.400 0.022 0.000 2.426 161 K HA 0.094 4.437 4.320 0.037 0.000 0.193 161 K C 0.364 176.982 176.600 0.030 0.000 1.028 161 K CA 0.039 56.339 56.287 0.021 0.000 1.047 161 K CB 0.280 32.788 32.500 0.015 0.000 0.821 161 K HN 0.504 nan 8.250 nan 0.000 0.513 162 Q N 2.047 121.869 119.800 0.037 0.000 2.837 162 Q HA 0.023 4.386 4.340 0.037 0.000 0.235 162 Q C 0.874 176.918 176.000 0.073 0.000 1.348 162 Q CA 0.326 56.158 55.803 0.048 0.000 0.990 162 Q CB 0.060 28.823 28.738 0.041 0.000 1.570 162 Q HN 0.204 nan 8.270 nan 0.000 0.575 163 T N -1.373 113.223 114.554 0.071 0.000 2.833 163 T HA -0.221 4.152 4.350 0.037 0.000 0.269 163 T C 1.215 175.992 174.700 0.128 0.000 1.054 163 T CA 1.307 63.466 62.100 0.098 0.000 1.135 163 T CB 0.065 68.977 68.868 0.075 0.000 0.869 163 T HN 0.407 nan 8.240 nan 0.000 0.466 164 E N 0.989 121.241 120.200 0.087 0.000 2.169 164 E HA -0.130 4.243 4.350 0.037 0.000 0.202 164 E C 1.874 178.554 176.600 0.133 0.000 1.016 164 E CA 1.196 57.634 56.400 0.063 0.000 0.817 164 E CB -0.618 29.129 29.700 0.079 0.000 0.736 164 E HN 0.413 nan 8.360 nan 0.000 0.462 165 I N -0.208 120.485 120.570 0.205 0.000 2.381 165 I HA -0.250 3.942 4.170 0.037 0.000 0.255 165 I C 1.688 177.985 176.117 0.299 0.000 1.140 165 I CA 1.211 62.675 61.300 0.272 0.000 1.404 165 I CB -0.297 37.790 38.000 0.145 0.000 1.075 165 I HN 0.124 nan 8.210 nan 0.000 0.433 166 F N 0.297 120.288 119.950 0.069 0.000 2.208 166 F HA -0.062 4.497 4.527 0.053 0.000 0.282 166 F C 2.748 178.374 175.800 -0.290 0.000 1.071 166 F CA 1.430 59.431 58.000 0.002 0.000 1.228 166 F CB -0.882 38.149 39.000 0.051 0.000 1.088 166 F HN 0.081 nan 8.300 nan 0.000 0.512 167 S N 0.393 115.925 115.700 -0.280 0.000 2.402 167 S HA -0.112 4.380 4.470 0.037 0.000 0.229 167 S C 2.147 176.235 174.600 -0.852 0.000 1.021 167 S CA 0.892 58.799 58.200 -0.489 0.000 0.974 167 S CB -0.583 62.581 63.200 -0.060 0.000 0.800 167 S HN 0.456 nan 8.310 nan 0.000 0.484 168 R N -0.827 119.202 120.500 -0.785 0.000 2.156 168 R HA 0.219 4.581 4.340 0.037 0.000 0.207 168 R C 0.732 176.225 176.300 -1.345 0.000 1.040 168 R CA 0.865 56.393 56.100 -0.952 0.000 1.013 168 R CB 0.094 29.928 30.300 -0.776 0.000 0.931 168 R HN 0.615 nan 8.270 nan 0.000 0.465 169 Y N -2.198 117.592 120.300 -0.850 0.000 2.540 169 Y HA 0.208 4.760 4.550 0.003 0.000 0.257 169 Y C -0.422 175.448 175.900 -0.050 0.000 1.090 169 Y CA -0.502 57.441 58.100 -0.262 0.000 1.242 169 Y CB 0.670 39.216 38.460 0.143 0.000 1.325 169 Y HN -0.127 nan 8.280 nan 0.000 0.544 170 F N -2.191 117.770 119.950 0.018 0.000 2.937 170 F HA -0.281 4.255 4.527 0.014 0.000 0.290 170 F C -0.644 175.164 175.800 0.013 0.000 0.802 170 F CA -0.721 57.148 58.000 -0.218 0.000 1.336 170 F CB -2.990 35.804 39.000 -0.344 0.000 1.438 170 F HN -0.067 nan 8.300 nan 0.000 0.469 171 Y N 0.462 120.951 120.300 0.316 0.000 2.374 171 Y HA 0.604 5.195 4.550 0.069 0.000 0.322 171 Y C 1.451 177.615 175.900 0.440 0.000 1.275 171 Y CA 0.065 58.380 58.100 0.358 0.000 1.307 171 Y CB 0.355 38.987 38.460 0.286 0.000 1.282 171 Y HN 0.376 nan 8.280 nan 0.000 0.509 172 G N 0.964 110.051 108.800 0.478 0.000 2.578 172 G HA2 -0.169 3.813 3.960 0.037 0.000 0.284 172 G HA3 -0.169 3.813 3.960 0.037 0.000 0.284 172 G C -0.300 174.754 174.900 0.256 0.000 1.283 172 G CA 0.087 45.385 45.100 0.330 0.000 0.944 172 G HN 1.209 nan 8.290 nan 0.000 0.558 173 S N -0.775 114.930 115.700 0.008 0.000 2.570 173 S HA 0.660 5.152 4.470 0.037 0.000 0.286 173 S C -0.356 173.937 174.600 -0.512 0.000 1.099 173 S CA 0.479 58.482 58.200 -0.328 0.000 0.913 173 S CB 2.061 65.176 63.200 -0.142 0.000 1.085 173 S HN 1.466 nan 8.310 nan 0.000 0.480 174 E N 0.885 120.553 120.200 -0.887 0.000 2.248 174 E HA 0.582 4.955 4.350 0.037 0.000 0.272 174 E C -1.056 175.383 176.600 -0.268 0.000 1.008 174 E CA -0.899 55.191 56.400 -0.516 0.000 0.856 174 E CB 1.144 30.522 29.700 -0.536 0.000 1.120 174 E HN 0.520 nan 8.360 nan 0.000 0.397 175 K N 1.788 122.097 120.400 -0.152 0.000 3.333 175 K HA 0.258 4.600 4.320 0.037 0.000 0.173 175 K C 0.025 176.586 176.600 -0.065 0.000 1.138 175 K CA 0.607 56.832 56.287 -0.103 0.000 0.771 175 K CB 0.705 33.143 32.500 -0.103 0.000 0.982 175 K HN 0.939 nan 8.250 nan 0.000 0.572 176 G N 1.266 110.036 108.800 -0.050 0.000 2.687 176 G HA2 -0.375 3.607 3.960 0.037 0.000 0.303 176 G HA3 -0.375 3.607 3.960 0.037 0.000 0.303 176 G C 0.478 175.370 174.900 -0.014 0.000 1.209 176 G CA 0.584 45.669 45.100 -0.025 0.000 0.968 176 G HN 0.460 nan 8.290 nan 0.000 0.549 177 D N 0.950 121.342 120.400 -0.012 0.000 2.363 177 D HA 0.502 5.165 4.640 0.037 0.000 0.214 177 D C 0.621 176.921 176.300 -0.001 0.000 1.093 177 D CA 0.207 54.206 54.000 -0.001 0.000 0.837 177 D CB 0.310 41.109 40.800 -0.001 0.000 0.948 177 D HN 0.362 nan 8.370 nan 0.000 0.507 178 L N -0.128 121.086 121.223 -0.015 0.000 2.354 178 L HA 0.549 4.912 4.340 0.037 0.000 0.264 178 L C -0.755 176.102 176.870 -0.023 0.000 1.008 178 L CA -1.030 53.803 54.840 -0.013 0.000 0.819 178 L CB 2.815 44.862 42.059 -0.020 0.000 1.339 178 L HN -0.356 nan 8.230 nan 0.000 0.420 179 V N 0.560 120.476 119.914 0.005 0.000 2.495 179 V HA 0.411 4.553 4.120 0.037 0.000 0.298 179 V C -0.216 175.892 176.094 0.024 0.000 1.031 179 V CA -0.422 61.883 62.300 0.009 0.000 0.871 179 V CB 2.189 34.057 31.823 0.076 0.000 0.988 179 V HN 0.745 nan 8.190 nan 0.000 0.432 180 T N 7.035 121.594 114.554 0.009 0.000 2.728 180 T HA 0.577 4.949 4.350 0.037 0.000 0.296 180 T C -0.289 174.487 174.700 0.126 0.000 0.940 180 T CA -0.087 62.043 62.100 0.050 0.000 1.013 180 T CB 0.258 69.124 68.868 -0.003 0.000 0.912 180 T HN 0.316 nan 8.240 nan 0.000 0.484 181 L N 3.185 124.503 121.223 0.157 0.000 2.309 181 L HA 0.469 4.831 4.340 0.037 0.000 0.282 181 L C 1.011 177.997 176.870 0.193 0.000 1.036 181 L CA -0.901 54.054 54.840 0.192 0.000 0.806 181 L CB 1.443 43.604 42.059 0.170 0.000 1.220 181 L HN 0.670 nan 8.230 nan 0.000 0.429 182 S N 1.554 117.371 115.700 0.195 0.000 2.584 182 S HA 0.145 4.637 4.470 0.037 0.000 0.270 182 S C 1.096 175.744 174.600 0.081 0.000 1.346 182 S CA -0.702 57.582 58.200 0.140 0.000 1.018 182 S CB 0.844 64.134 63.200 0.150 0.000 0.899 182 S HN 0.450 nan 8.310 nan 0.000 0.542 183 L N 1.273 122.497 121.223 0.003 0.000 2.042 183 L HA -0.030 4.332 4.340 0.037 0.000 0.210 183 L C 2.325 179.238 176.870 0.071 0.000 1.076 183 L CA 1.335 56.155 54.840 -0.033 0.000 0.749 183 L CB -1.075 40.887 42.059 -0.163 0.000 0.893 183 L HN 0.821 nan 8.230 nan 0.000 0.432 184 I N -0.126 120.535 120.570 0.151 0.000 2.315 184 I HA -0.283 3.909 4.170 0.037 0.000 0.248 184 I C 2.317 178.413 176.117 -0.034 0.000 1.117 184 I CA 1.474 62.872 61.300 0.163 0.000 1.404 184 I CB -0.030 38.065 38.000 0.158 0.000 1.071 184 I HN 0.523 nan 8.210 nan 0.000 0.419 185 E N -0.329 119.864 120.200 -0.011 0.000 2.230 185 E HA -0.082 4.291 4.350 0.037 0.000 0.192 185 E C 1.904 178.653 176.600 0.247 0.000 0.987 185 E CA 1.007 57.498 56.400 0.151 0.000 0.841 185 E CB -0.197 29.718 29.700 0.358 0.000 0.783 185 E HN 0.327 nan 8.360 nan 0.000 0.481 186 S N 1.315 117.104 115.700 0.149 0.000 2.428 186 S HA -0.078 4.415 4.470 0.037 0.000 0.230 186 S C 1.855 176.502 174.600 0.078 0.000 1.014 186 S CA 0.544 58.804 58.200 0.099 0.000 0.957 186 S CB -0.208 63.027 63.200 0.057 0.000 0.784 186 S HN 0.142 nan 8.310 nan 0.000 0.499 187 L N 0.705 121.973 121.223 0.074 0.000 2.083 187 L HA -0.036 4.327 4.340 0.037 0.000 0.209 187 L C 2.086 179.035 176.870 0.132 0.000 1.083 187 L CA 1.604 56.444 54.840 -0.001 0.000 0.752 187 L CB -0.645 41.285 42.059 -0.215 0.000 0.899 187 L HN 0.354 nan 8.230 nan 0.000 0.433 188 Y N -1.045 119.371 120.300 0.193 0.000 2.314 188 Y HA -0.056 4.513 4.550 0.033 0.000 0.294 188 Y C 2.081 178.094 175.900 0.188 0.000 1.119 188 Y CA 1.466 59.790 58.100 0.374 0.000 1.179 188 Y CB -0.075 38.706 38.460 0.534 0.000 1.025 188 Y HN 0.133 nan 8.280 nan 0.000 0.541 189 L N -0.688 120.592 121.223 0.095 0.000 2.131 189 L HA -0.136 4.227 4.340 0.037 0.000 0.206 189 L C 2.389 179.202 176.870 -0.094 0.000 1.087 189 L CA 0.921 55.709 54.840 -0.087 0.000 0.767 189 L CB -0.570 41.446 42.059 -0.072 0.000 0.917 189 L HN 0.284 nan 8.230 nan 0.000 0.441 190 L N -0.070 121.134 121.223 -0.032 0.000 1.989 190 L HA -0.283 4.080 4.340 0.037 0.000 0.211 190 L C 2.104 178.946 176.870 -0.046 0.000 1.071 190 L CA 1.845 56.664 54.840 -0.034 0.000 0.749 190 L CB -0.383 41.666 42.059 -0.017 0.000 0.890 190 L HN 0.268 nan 8.230 nan 0.000 0.431 191 D N -0.491 119.891 120.400 -0.030 0.000 2.219 191 D HA -0.129 4.534 4.640 0.037 0.000 0.205 191 D C 1.926 178.163 176.300 -0.105 0.000 0.970 191 D CA 0.760 54.746 54.000 -0.023 0.000 0.851 191 D CB 0.008 40.859 40.800 0.085 0.000 0.943 191 D HN 0.235 nan 8.370 nan 0.000 0.488 192 L N 0.142 121.231 121.223 -0.224 0.000 2.610 192 L HA 0.139 4.501 4.340 0.037 0.000 0.232 192 L C 1.546 178.330 176.870 -0.143 0.000 1.149 192 L CA 0.669 55.362 54.840 -0.246 0.000 0.872 192 L CB -0.836 40.985 42.059 -0.396 0.000 0.992 192 L HN 0.170 nan 8.230 nan 0.000 0.447 193 G N -0.720 108.018 108.800 -0.104 0.000 2.166 193 G HA2 -0.346 3.637 3.960 0.037 0.000 0.260 193 G HA3 -0.346 3.637 3.960 0.037 0.000 0.260 193 G C 1.300 176.152 174.900 -0.080 0.000 0.986 193 G CA 0.682 45.737 45.100 -0.074 0.000 0.683 193 G HN 0.390 nan 8.290 nan 0.000 0.527 194 K N -1.222 119.114 120.400 -0.105 0.000 2.358 194 K HA 0.346 4.688 4.320 0.037 0.000 0.200 194 K C 0.431 176.976 176.600 -0.091 0.000 1.030 194 K CA -0.112 56.111 56.287 -0.108 0.000 1.097 194 K CB 0.780 33.191 32.500 -0.148 0.000 0.862 194 K HN 0.436 nan 8.250 nan 0.000 0.534 195 L N 0.838 122.017 121.223 -0.074 0.000 2.365 195 L HA 0.360 4.722 4.340 0.037 0.000 0.273 195 L C -1.040 175.809 176.870 -0.036 0.000 1.000 195 L CA -0.462 54.347 54.840 -0.052 0.000 0.819 195 L CB 1.734 43.766 42.059 -0.045 0.000 1.284 195 L HN -0.030 nan 8.230 nan 0.000 0.418 196 N N 4.308 122.992 118.700 -0.026 0.000 2.476 196 N HA 0.368 5.130 4.740 0.037 0.000 0.257 196 N C -1.408 174.094 175.510 -0.014 0.000 0.970 196 N CA -0.697 52.342 53.050 -0.019 0.000 0.938 196 N CB 0.845 39.322 38.487 -0.017 0.000 1.144 196 N HN 0.536 nan 8.380 nan 0.000 0.500 197 L N 4.937 126.152 121.223 -0.014 0.000 2.342 197 L HA 0.178 4.540 4.340 0.037 0.000 0.285 197 L C 1.320 178.184 176.870 -0.010 0.000 1.095 197 L CA 0.037 54.870 54.840 -0.011 0.000 0.843 197 L CB 1.098 43.148 42.059 -0.015 0.000 1.201 197 L HN 0.637 nan 8.230 nan 0.000 0.445 198 L N 3.072 124.291 121.223 -0.007 0.000 2.551 198 L HA -0.025 4.337 4.340 0.037 0.000 0.228 198 L C 0.773 177.639 176.870 -0.007 0.000 1.153 198 L CA 0.845 55.681 54.840 -0.006 0.000 0.851 198 L CB -0.465 41.592 42.059 -0.003 0.000 0.959 198 L HN 0.891 nan 8.230 nan 0.000 0.451 199 N N -1.338 117.357 118.700 -0.008 0.000 2.142 199 N HA 0.371 5.133 4.740 0.037 0.000 0.233 199 N C -0.115 175.386 175.510 -0.014 0.000 1.335 199 N CA -0.150 52.895 53.050 -0.009 0.000 0.837 199 N CB 0.998 39.481 38.487 -0.007 0.000 1.238 199 N HN 0.037 nan 8.380 nan 0.000 0.501 200 A N 0.898 123.709 122.820 -0.016 0.000 2.594 200 A HA 0.465 4.808 4.320 0.037 0.000 0.296 200 A C -1.830 175.741 177.584 -0.022 0.000 1.061 200 A CA -0.765 51.259 52.037 -0.022 0.000 0.689 200 A CB 1.395 20.378 19.000 -0.029 0.000 1.280 200 A HN 0.305 nan 8.150 nan 0.000 0.406 201 D N 0.372 120.758 120.400 -0.023 0.000 2.549 201 D HA 0.334 4.997 4.640 0.037 0.000 0.270 201 D C 1.087 177.370 176.300 -0.027 0.000 1.181 201 D CA -0.692 53.295 54.000 -0.021 0.000 1.070 201 D CB 0.531 41.321 40.800 -0.016 0.000 1.154 201 D HN 0.529 nan 8.370 nan 0.000 0.602 202 R N -0.634 119.852 120.500 -0.023 0.000 2.091 202 R HA -0.145 4.217 4.340 0.037 0.000 0.238 202 R C 1.548 177.829 176.300 -0.032 0.000 1.136 202 R CA 1.195 57.280 56.100 -0.026 0.000 0.959 202 R CB 0.001 30.293 30.300 -0.013 0.000 0.856 202 R HN 0.444 nan 8.270 nan 0.000 0.437 203 E N 0.396 120.581 120.200 -0.024 0.000 2.204 203 E HA -0.167 4.205 4.350 0.037 0.000 0.194 203 E C 1.637 178.213 176.600 -0.041 0.000 0.989 203 E CA 1.138 57.523 56.400 -0.025 0.000 0.824 203 E CB 0.135 29.827 29.700 -0.013 0.000 0.756 203 E HN 0.478 nan 8.360 nan 0.000 0.477 204 E N 0.081 120.254 120.200 -0.045 0.000 2.230 204 E HA -0.090 4.282 4.350 0.037 0.000 0.192 204 E C 1.874 178.423 176.600 -0.084 0.000 0.987 204 E CA 0.030 56.396 56.400 -0.058 0.000 0.841 204 E CB 0.078 29.751 29.700 -0.046 0.000 0.783 204 E HN 0.015 nan 8.360 nan 0.000 0.481 205 L N 0.339 121.510 121.223 -0.086 0.000 2.056 205 L HA -0.124 4.238 4.340 0.037 0.000 0.207 205 L C 2.000 178.755 176.870 -0.191 0.000 1.078 205 L CA 1.472 56.239 54.840 -0.122 0.000 0.749 205 L CB -0.401 41.602 42.059 -0.094 0.000 0.901 205 L HN -0.027 nan 8.230 nan 0.000 0.433 206 V N -0.144 119.681 119.914 -0.148 0.000 2.307 206 V HA -0.291 3.851 4.120 0.037 0.000 0.245 206 V C 2.632 178.609 176.094 -0.194 0.000 1.045 206 V CA 2.096 64.296 62.300 -0.166 0.000 1.024 206 V CB -0.715 31.084 31.823 -0.039 0.000 0.651 206 V HN 0.484 nan 8.190 nan 0.000 0.449 207 K N -0.066 120.260 120.400 -0.124 0.000 2.097 207 K HA -0.226 4.117 4.320 0.037 0.000 0.206 207 K C 2.309 178.821 176.600 -0.147 0.000 1.049 207 K CA 1.479 57.702 56.287 -0.108 0.000 0.933 207 K CB -0.084 32.375 32.500 -0.069 0.000 0.717 207 K HN 0.196 nan 8.250 nan 0.000 0.442 208 R N 0.063 120.458 120.500 -0.175 0.000 2.090 208 R HA 0.041 4.404 4.340 0.037 0.000 0.228 208 R C 1.888 178.022 176.300 -0.277 0.000 1.110 208 R CA 1.455 57.442 56.100 -0.188 0.000 0.973 208 R CB -0.405 29.791 30.300 -0.174 0.000 0.869 208 R HN 0.277 nan 8.270 nan 0.000 0.440 209 A N 0.802 123.356 122.820 -0.442 0.000 1.898 209 A HA -0.157 4.185 4.320 0.037 0.000 0.216 209 A C 1.964 179.192 177.584 -0.594 0.000 1.181 209 A CA 1.540 53.134 52.037 -0.738 0.000 0.620 209 A CB -0.382 17.698 19.000 -1.533 0.000 0.819 209 A HN 0.429 nan 8.150 nan 0.000 0.442 210 R N 0.755 121.006 120.500 -0.414 0.000 2.189 210 R HA -0.049 4.313 4.340 0.037 0.000 0.218 210 R C 1.718 177.962 176.300 -0.093 0.000 1.074 210 R CA 1.110 57.125 56.100 -0.142 0.000 0.991 210 R CB -0.383 29.904 30.300 -0.022 0.000 0.883 210 R HN 0.797 nan 8.270 nan 0.000 0.457 211 E N 1.613 121.740 120.200 -0.122 0.000 2.274 211 E HA -0.096 4.277 4.350 0.037 0.000 0.194 211 E C 1.694 178.245 176.600 -0.081 0.000 0.996 211 E CA 1.431 57.782 56.400 -0.082 0.000 0.840 211 E CB 0.079 29.736 29.700 -0.073 0.000 0.772 211 E HN 0.416 nan 8.360 nan 0.000 0.491 212 V N -1.810 118.033 119.914 -0.118 0.000 3.643 212 V HA 0.252 4.395 4.120 0.037 0.000 0.280 212 V C 0.286 176.344 176.094 -0.060 0.000 1.351 212 V CA -0.223 62.017 62.300 -0.100 0.000 1.073 212 V CB -0.127 31.606 31.823 -0.150 0.000 0.863 212 V HN -0.001 nan 8.190 nan 0.000 0.436 213 E N 0.381 120.561 120.200 -0.034 0.000 2.244 213 E HA 0.450 4.823 4.350 0.037 0.000 0.260 213 E C 0.066 176.718 176.600 0.087 0.000 0.884 213 E CA -0.586 55.847 56.400 0.055 0.000 0.777 213 E CB 2.414 32.211 29.700 0.161 0.000 1.197 213 E HN 0.151 nan 8.360 nan 0.000 0.416 214 R N 1.718 122.260 120.500 0.070 0.000 2.112 214 R HA -0.193 4.170 4.340 0.037 0.000 0.242 214 R C 1.017 177.376 176.300 0.099 0.000 1.137 214 R CA 1.825 57.966 56.100 0.068 0.000 0.944 214 R CB -0.054 30.278 30.300 0.052 0.000 0.857 214 R HN 0.294 nan 8.270 nan 0.000 0.435 215 N N -0.290 118.482 118.700 0.121 0.000 2.541 215 N HA 0.054 4.816 4.740 0.037 0.000 0.297 215 N C 0.122 175.724 175.510 0.154 0.000 1.503 215 N CA -0.243 52.877 53.050 0.117 0.000 0.919 215 N CB 0.156 38.688 38.487 0.075 0.000 1.305 215 N HN 0.024 nan 8.380 nan 0.000 0.501 216 F N 0.930 120.913 119.950 0.055 0.000 2.025 216 F HA -0.234 4.315 4.527 0.037 0.000 0.297 216 F C 1.733 177.609 175.800 0.128 0.000 1.132 216 F CA 1.855 59.900 58.000 0.075 0.000 1.191 216 F CB -0.089 38.932 39.000 0.035 0.000 0.963 216 F HN 0.205 nan 8.300 nan 0.000 0.481 217 D N -0.009 120.441 120.400 0.082 0.000 2.191 217 D HA -0.225 4.437 4.640 0.037 0.000 0.195 217 D C 2.364 178.662 176.300 -0.005 0.000 1.003 217 D CA 1.187 55.206 54.000 0.032 0.000 0.867 217 D CB -0.354 40.526 40.800 0.132 0.000 0.926 217 D HN 0.123 nan 8.370 nan 0.000 0.450 218 R N 0.739 121.247 120.500 0.014 0.000 2.062 218 R HA 0.077 4.439 4.340 0.037 0.000 0.229 218 R C 2.238 178.554 176.300 0.028 0.000 1.128 218 R CA 0.824 56.940 56.100 0.025 0.000 0.960 218 R CB -0.643 29.682 30.300 0.043 0.000 0.855 218 R HN 0.163 nan 8.270 nan 0.000 0.432 219 R N -0.904 119.602 120.500 0.010 0.000 2.112 219 R HA -0.244 4.119 4.340 0.037 0.000 0.242 219 R C 2.221 178.610 176.300 0.149 0.000 1.137 219 R CA 2.272 58.429 56.100 0.095 0.000 0.944 219 R CB -0.616 29.708 30.300 0.041 0.000 0.857 219 R HN 0.263 nan 8.270 nan 0.000 0.435 220 Y N 1.497 121.624 120.300 -0.288 0.000 2.224 220 Y HA -0.190 4.383 4.550 0.037 0.000 0.289 220 Y C 1.874 177.782 175.900 0.013 0.000 1.146 220 Y CA 1.772 59.760 58.100 -0.188 0.000 1.182 220 Y CB -0.149 38.022 38.460 -0.481 0.000 0.983 220 Y HN 0.162 nan 8.280 nan 0.000 0.524 221 E N -0.560 119.588 120.200 -0.086 0.000 2.049 221 E HA -0.267 4.105 4.350 0.037 0.000 0.198 221 E C 2.371 178.906 176.600 -0.108 0.000 1.007 221 E CA 2.122 58.448 56.400 -0.122 0.000 0.809 221 E CB -0.520 29.159 29.700 -0.034 0.000 0.749 221 E HN 0.444 nan 8.360 nan 0.000 0.450 222 V N 0.092 120.000 119.914 -0.010 0.000 2.379 222 V HA -0.248 3.894 4.120 0.037 0.000 0.245 222 V C 2.025 178.032 176.094 -0.144 0.000 1.044 222 V CA 1.879 64.186 62.300 0.011 0.000 1.036 222 V CB -0.552 31.352 31.823 0.135 0.000 0.664 222 V HN 0.398 nan 8.190 nan 0.000 0.453 223 Y N 1.743 121.855 120.300 -0.314 0.000 2.102 223 Y HA -0.306 4.278 4.550 0.056 0.000 0.280 223 Y C 2.650 178.272 175.900 -0.463 0.000 1.178 223 Y CA 2.721 60.485 58.100 -0.560 0.000 1.146 223 Y CB -0.254 38.008 38.460 -0.330 0.000 0.968 223 Y HN 0.242 nan 8.280 nan 0.000 0.504 224 R N 0.092 120.362 120.500 -0.384 0.000 2.082 224 R HA -0.235 4.127 4.340 0.037 0.000 0.234 224 R C 2.342 178.480 176.300 -0.270 0.000 1.136 224 R CA 1.502 57.387 56.100 -0.358 0.000 0.935 224 R CB -0.894 29.238 30.300 -0.279 0.000 0.842 224 R HN 0.456 nan 8.270 nan 0.000 0.430 225 N N 0.827 119.420 118.700 -0.178 0.000 2.069 225 N HA -0.227 4.535 4.740 0.037 0.000 0.196 225 N C 1.660 177.121 175.510 -0.082 0.000 1.024 225 N CA 1.508 54.514 53.050 -0.072 0.000 0.869 225 N CB 0.008 38.505 38.487 0.016 0.000 1.035 225 N HN 0.054 nan 8.380 nan 0.000 0.434 226 L N 1.837 122.942 121.223 -0.197 0.000 2.005 226 L HA -0.082 4.280 4.340 0.037 0.000 0.207 226 L C 2.432 179.202 176.870 -0.166 0.000 1.072 226 L CA 1.548 56.265 54.840 -0.205 0.000 0.744 226 L CB -1.091 40.694 42.059 -0.457 0.000 0.895 226 L HN 0.062 nan 8.230 nan 0.000 0.433 227 K N 0.357 120.503 120.400 -0.424 0.000 2.009 227 K HA -0.205 4.137 4.320 0.037 0.000 0.210 227 K C 1.916 178.452 176.600 -0.106 0.000 1.049 227 K CA 1.807 57.886 56.287 -0.346 0.000 0.929 227 K CB -0.593 31.518 32.500 -0.648 0.000 0.714 227 K HN 0.660 nan 8.250 nan 0.000 0.440 228 E N 0.317 120.474 120.200 -0.073 0.000 2.267 228 E HA -0.188 4.184 4.350 0.037 0.000 0.197 228 E C 1.326 177.913 176.600 -0.021 0.000 0.998 228 E CA 1.049 57.445 56.400 -0.007 0.000 0.830 228 E CB -0.281 29.427 29.700 0.013 0.000 0.751 228 E HN 0.193 nan 8.360 nan 0.000 0.491 229 R N 0.226 120.712 120.500 -0.022 0.000 2.325 229 R HA 0.143 4.505 4.340 0.037 0.000 0.214 229 R C 0.974 177.155 176.300 -0.198 0.000 0.961 229 R CA 0.450 56.519 56.100 -0.053 0.000 1.086 229 R CB 0.226 30.546 30.300 0.034 0.000 1.037 229 R HN 0.398 nan 8.270 nan 0.000 0.493 230 G N 0.233 108.945 108.800 -0.146 0.000 2.143 230 G HA2 -0.297 3.685 3.960 0.037 0.000 0.249 230 G HA3 -0.297 3.685 3.960 0.037 0.000 0.249 230 G C 0.044 174.792 174.900 -0.252 0.000 0.981 230 G CA -0.355 44.632 45.100 -0.188 0.000 0.665 230 G HN 0.232 nan 8.290 nan 0.000 0.528 231 F N -0.106 119.783 119.950 -0.101 0.000 2.406 231 F HA 0.513 5.051 4.527 0.019 0.000 0.327 231 F C 1.167 176.917 175.800 -0.084 0.000 1.153 231 F CA -0.622 57.325 58.000 -0.088 0.000 1.218 231 F CB 1.059 39.983 39.000 -0.127 0.000 1.215 231 F HN -0.034 nan 8.300 nan 0.000 0.570 232 V N 3.072 123.114 119.914 0.215 0.000 2.461 232 V HA 0.258 4.400 4.120 0.037 0.000 0.275 232 V C -0.249 175.957 176.094 0.186 0.000 1.047 232 V CA -0.570 61.811 62.300 0.134 0.000 0.955 232 V CB 0.914 32.794 31.823 0.095 0.000 0.988 232 V HN 0.452 nan 8.190 nan 0.000 0.471 233 V N 6.031 125.967 119.914 0.036 0.000 2.350 233 V HA 0.488 4.631 4.120 0.037 0.000 0.285 233 V C 0.018 176.271 176.094 0.266 0.000 1.014 233 V CA -0.754 61.574 62.300 0.047 0.000 0.831 233 V CB 1.223 32.854 31.823 -0.321 0.000 1.000 233 V HN 0.860 nan 8.190 nan 0.000 0.433 234 K N 1.446 122.052 120.400 0.343 0.000 2.350 234 K HA 0.554 4.897 4.320 0.037 0.000 0.241 234 K C -0.043 176.805 176.600 0.413 0.000 0.994 234 K CA -0.823 55.699 56.287 0.391 0.000 0.839 234 K CB 2.105 34.848 32.500 0.406 0.000 1.244 234 K HN 0.589 nan 8.250 nan 0.000 0.443 235 T N -0.095 114.685 114.554 0.376 0.000 2.905 235 T HA 0.020 4.392 4.350 0.037 0.000 0.299 235 T C 1.093 175.979 174.700 0.310 0.000 1.024 235 T CA 0.328 62.623 62.100 0.325 0.000 1.151 235 T CB 0.142 69.174 68.868 0.272 0.000 0.987 235 T HN 0.692 nan 8.240 nan 0.000 0.535 236 G N 3.652 112.592 108.800 0.234 0.000 3.088 236 G HA2 0.031 4.014 3.960 0.037 0.000 0.212 236 G HA3 0.031 4.014 3.960 0.037 0.000 0.212 236 G C 0.964 176.021 174.900 0.261 0.000 1.173 236 G CA -0.159 45.098 45.100 0.262 0.000 0.779 236 G HN 0.841 nan 8.290 nan 0.000 0.540 237 F N 1.579 121.592 119.950 0.104 0.000 2.115 237 F HA -0.147 4.401 4.527 0.034 0.000 0.300 237 F C 2.367 178.178 175.800 0.019 0.000 1.092 237 F CA 1.778 59.807 58.000 0.049 0.000 1.245 237 F CB 0.170 39.192 39.000 0.037 0.000 0.995 237 F HN 0.091 nan 8.300 nan 0.000 0.481 238 K N -0.775 119.632 120.400 0.013 0.000 2.362 238 K HA -0.102 4.240 4.320 0.037 0.000 0.200 238 K C 1.011 177.302 176.600 -0.516 0.000 1.046 238 K CA 0.988 57.109 56.287 -0.277 0.000 0.952 238 K CB -0.284 32.049 32.500 -0.277 0.000 0.753 238 K HN 0.327 nan 8.250 nan 0.000 0.466 239 F N -0.294 119.572 119.950 -0.139 0.000 2.641 239 F HA 0.227 4.778 4.527 0.039 0.000 0.302 239 F C 1.187 176.883 175.800 -0.173 0.000 1.098 239 F CA -0.047 57.876 58.000 -0.127 0.000 1.318 239 F CB 0.836 39.789 39.000 -0.078 0.000 1.035 239 F HN 0.033 nan 8.300 nan 0.000 0.551 240 G N 0.940 109.640 108.800 -0.168 0.000 2.179 240 G HA2 -0.268 3.714 3.960 0.037 0.000 0.257 240 G HA3 -0.268 3.714 3.960 0.037 0.000 0.257 240 G C 0.215 175.064 174.900 -0.086 0.000 1.010 240 G CA 0.525 45.514 45.100 -0.185 0.000 0.736 240 G HN 0.481 nan 8.290 nan 0.000 0.513 241 S N -1.858 113.818 115.700 -0.040 0.000 2.638 241 S HA 0.670 5.162 4.470 0.037 0.000 0.302 241 S C 1.040 175.589 174.600 -0.084 0.000 1.096 241 S CA 0.339 58.509 58.200 -0.050 0.000 0.953 241 S CB 1.886 65.069 63.200 -0.028 0.000 1.107 241 S HN 0.182 nan 8.310 nan 0.000 0.503 242 E N 1.067 121.152 120.200 -0.192 0.000 2.028 242 E HA 0.269 4.642 4.350 0.037 0.000 0.190 242 E C -0.577 175.604 176.600 -0.699 0.000 0.984 242 E CA 1.360 57.480 56.400 -0.467 0.000 0.800 242 E CB 0.083 29.432 29.700 -0.585 0.000 0.758 242 E HN 0.604 nan 8.360 nan 0.000 0.448 243 F N -1.038 118.938 119.950 0.043 0.000 2.640 243 F HA 0.479 5.039 4.527 0.054 0.000 0.324 243 F C -0.144 175.631 175.800 -0.042 0.000 1.077 243 F CA -1.364 56.659 58.000 0.039 0.000 0.965 243 F CB 1.439 40.448 39.000 0.014 0.000 1.351 243 F HN -0.308 nan 8.300 nan 0.000 0.487 244 R N 0.745 121.339 120.500 0.156 0.000 2.561 244 R HA 0.826 5.188 4.340 0.037 0.000 0.297 244 R C -2.478 173.683 176.300 -0.230 0.000 0.969 244 R CA -0.635 55.396 56.100 -0.115 0.000 0.879 244 R CB 1.859 32.076 30.300 -0.139 0.000 1.178 244 R HN 0.523 nan 8.270 nan 0.000 0.445 245 V N 4.936 124.619 119.914 -0.385 0.000 2.407 245 V HA 0.371 4.514 4.120 0.037 0.000 0.291 245 V C -1.175 174.704 176.094 -0.358 0.000 1.018 245 V CA -0.688 61.409 62.300 -0.338 0.000 0.842 245 V CB 1.162 32.727 31.823 -0.430 0.000 0.996 245 V HN 0.658 nan 8.190 nan 0.000 0.426 246 Y N 3.555 123.895 120.300 0.067 0.000 2.334 246 Y HA 0.465 5.019 4.550 0.007 0.000 0.328 246 Y C 1.362 177.397 175.900 0.226 0.000 1.130 246 Y CA -0.580 57.563 58.100 0.071 0.000 1.163 246 Y CB 1.357 39.813 38.460 -0.007 0.000 1.207 246 Y HN 0.452 nan 8.280 nan 0.000 0.471 247 R N 1.229 121.909 120.500 0.299 0.000 2.090 247 R HA -0.035 4.328 4.340 0.037 0.000 0.228 247 R C -0.464 175.843 176.300 0.011 0.000 1.110 247 R CA 1.210 57.385 56.100 0.125 0.000 0.973 247 R CB 0.180 30.503 30.300 0.038 0.000 0.869 247 R HN 0.721 nan 8.270 nan 0.000 0.440 248 K N -1.991 118.438 120.400 0.049 0.000 2.578 248 K HA 0.359 4.701 4.320 0.037 0.000 0.269 248 K C -1.546 174.983 176.600 -0.120 0.000 0.941 248 K CA -0.841 55.425 56.287 -0.036 0.000 0.847 248 K CB 2.000 34.462 32.500 -0.064 0.000 1.397 248 K HN -0.228 nan 8.250 nan 0.000 0.422 249 V N 2.260 122.010 119.914 -0.274 0.000 2.531 249 V HA 0.295 4.437 4.120 0.037 0.000 0.301 249 V C 0.059 175.812 176.094 -0.568 0.000 1.034 249 V CA -0.447 61.525 62.300 -0.548 0.000 0.865 249 V CB 1.440 32.681 31.823 -0.970 0.000 0.995 249 V HN 1.018 nan 8.190 nan 0.000 0.424 250 E N 3.066 123.026 120.200 -0.399 0.000 2.451 250 E HA 0.402 4.774 4.350 0.037 0.000 0.194 250 E C -0.034 176.478 176.600 -0.147 0.000 1.027 250 E CA 0.246 56.515 56.400 -0.219 0.000 0.914 250 E CB 0.654 30.287 29.700 -0.111 0.000 1.054 250 E HN 0.721 nan 8.360 nan 0.000 0.461 251 S N -1.485 113.986 115.700 -0.382 0.000 2.798 251 S HA -0.074 4.418 4.470 0.037 0.000 0.277 251 S C 0.692 175.214 174.600 -0.131 0.000 0.840 251 S CA -0.424 57.750 58.200 -0.044 0.000 0.967 251 S CB -0.155 63.045 63.200 -0.001 0.000 1.219 251 S HN 0.358 nan 8.310 nan 0.000 0.481 252 V N -0.971 118.996 119.914 0.088 0.000 2.439 252 V HA -0.195 3.948 4.120 0.037 0.000 0.253 252 V C 1.668 177.783 176.094 0.035 0.000 1.074 252 V CA 2.216 64.558 62.300 0.071 0.000 1.076 252 V CB -1.183 30.737 31.823 0.162 0.000 0.664 252 V HN 0.888 nan 8.190 nan 0.000 0.461 253 D N 0.441 120.858 120.400 0.028 0.000 2.384 253 D HA -0.097 4.565 4.640 0.037 0.000 0.222 253 D C 1.421 177.766 176.300 0.074 0.000 0.976 253 D CA 1.334 55.367 54.000 0.056 0.000 0.915 253 D CB -0.236 40.584 40.800 0.033 0.000 0.896 253 D HN 0.582 nan 8.370 nan 0.000 0.523 254 D N -0.317 120.070 120.400 -0.022 0.000 2.367 254 D HA 0.076 4.738 4.640 0.037 0.000 0.207 254 D C 2.172 178.497 176.300 0.043 0.000 1.034 254 D CA -0.071 53.927 54.000 -0.003 0.000 0.861 254 D CB 0.327 41.005 40.800 -0.203 0.000 0.943 254 D HN 0.234 nan 8.370 nan 0.000 0.515 255 L N 0.811 122.016 121.223 -0.030 0.000 2.217 255 L HA -0.039 4.324 4.340 0.037 0.000 0.211 255 L C -0.663 176.346 176.870 0.231 0.000 1.107 255 L CA 0.856 55.681 54.840 -0.025 0.000 0.783 255 L CB -1.097 40.974 42.059 0.018 0.000 0.919 255 L HN -0.035 nan 8.230 nan 0.000 0.442 256 P HA -0.090 nan 4.420 nan 0.000 0.237 256 P C 0.107 177.262 177.300 -0.242 0.000 1.178 256 P CA 1.183 64.233 63.100 -0.083 0.000 0.766 256 P CB 0.001 31.520 31.700 -0.302 0.000 0.876 257 H N -1.846 117.359 119.070 0.225 0.000 2.481 257 H HA 0.217 4.792 4.556 0.031 0.000 0.273 257 H C 0.098 175.461 175.328 0.059 0.000 1.145 257 H CA -0.441 55.676 56.048 0.116 0.000 0.964 257 H CB -0.420 29.381 29.762 0.065 0.000 1.722 257 H HN -0.051 nan 8.280 nan 0.000 0.573 258 S N 1.391 117.062 115.700 -0.048 0.000 2.626 258 S HA -0.116 4.376 4.470 0.037 0.000 0.303 258 S C 1.306 175.666 174.600 -0.400 0.000 1.256 258 S CA -0.076 57.708 58.200 -0.693 0.000 1.069 258 S CB 0.845 63.526 63.200 -0.866 0.000 0.807 258 S HN 0.650 nan 8.310 nan 0.000 0.500 259 E N 1.749 121.702 120.200 -0.412 0.000 2.340 259 E HA 0.018 4.390 4.350 0.037 0.000 0.194 259 E C -0.451 175.798 176.600 -0.586 0.000 0.996 259 E CA 0.543 56.658 56.400 -0.476 0.000 0.869 259 E CB -0.002 29.356 29.700 -0.570 0.000 0.835 259 E HN 0.831 nan 8.360 nan 0.000 0.493 260 Y N 0.230 120.353 120.300 -0.294 0.000 2.477 260 Y HA 0.461 5.026 4.550 0.025 0.000 0.347 260 Y C -0.315 175.379 175.900 -0.343 0.000 0.981 260 Y CA -1.092 56.831 58.100 -0.295 0.000 1.033 260 Y CB 2.120 40.374 38.460 -0.342 0.000 1.245 260 Y HN -0.180 nan 8.280 nan 0.000 0.455 261 L N 3.808 124.964 121.223 -0.111 0.000 2.295 261 L HA 0.646 5.008 4.340 0.037 0.000 0.285 261 L C -1.040 175.720 176.870 -0.183 0.000 1.035 261 L CA -0.999 53.725 54.840 -0.192 0.000 0.806 261 L CB 1.398 43.328 42.059 -0.214 0.000 1.214 261 L HN 0.340 nan 8.230 nan 0.000 0.426 262 V N 2.214 122.050 119.914 -0.131 0.000 2.407 262 V HA 0.366 4.508 4.120 0.037 0.000 0.291 262 V C -0.693 175.351 176.094 -0.084 0.000 1.018 262 V CA -0.712 61.529 62.300 -0.098 0.000 0.842 262 V CB 1.752 33.584 31.823 0.015 0.000 0.996 262 V HN 0.607 nan 8.190 nan 0.000 0.426 263 D N 3.233 123.527 120.400 -0.177 0.000 2.326 263 D HA 0.670 5.333 4.640 0.037 0.000 0.251 263 D C -0.511 175.836 176.300 0.078 0.000 1.023 263 D CA -0.221 53.731 54.000 -0.080 0.000 0.966 263 D CB 2.280 43.010 40.800 -0.117 0.000 1.156 263 D HN 0.366 nan 8.370 nan 0.000 0.494 264 I N 1.052 121.691 120.570 0.115 0.000 2.389 264 I HA 0.399 4.591 4.170 0.037 0.000 0.288 264 I C 0.549 176.761 176.117 0.158 0.000 0.999 264 I CA -0.394 60.998 61.300 0.153 0.000 1.129 264 I CB 1.998 40.069 38.000 0.119 0.000 1.288 264 I HN 0.439 nan 8.210 nan 0.000 0.444 265 A N 3.063 125.994 122.820 0.185 0.000 2.127 265 A HA 0.228 4.571 4.320 0.037 0.000 0.204 265 A C 0.749 178.374 177.584 0.067 0.000 1.243 265 A CA 0.175 52.278 52.037 0.110 0.000 0.887 265 A CB -0.048 18.992 19.000 0.068 0.000 0.933 265 A HN 0.737 nan 8.150 nan 0.000 0.479 266 D N -0.228 120.236 120.400 0.107 0.000 3.215 266 D HA -0.195 4.467 4.640 0.037 0.000 0.194 266 D C 0.933 177.269 176.300 0.060 0.000 1.369 266 D CA 2.159 56.217 54.000 0.095 0.000 1.068 266 D CB -1.173 39.661 40.800 0.057 0.000 0.604 266 D HN 0.418 nan 8.370 nan 0.000 0.683 267 S N -0.082 115.639 115.700 0.034 0.000 2.754 267 S HA 0.140 4.632 4.470 0.037 0.000 0.223 267 S C 0.820 175.405 174.600 -0.024 0.000 0.951 267 S CA 0.086 58.287 58.200 0.002 0.000 0.954 267 S CB 0.027 63.232 63.200 0.009 0.000 0.780 267 S HN 0.246 nan 8.310 nan 0.000 0.509 268 R N 2.101 122.584 120.500 -0.028 0.000 2.491 268 R HA 0.175 4.537 4.340 0.037 0.000 0.283 268 R C -0.209 176.042 176.300 -0.080 0.000 1.072 268 R CA -0.020 56.054 56.100 -0.043 0.000 1.048 268 R CB 0.404 30.684 30.300 -0.033 0.000 0.983 268 R HN 0.404 nan 8.270 nan 0.000 0.450 269 E N 3.024 123.181 120.200 -0.072 0.000 2.159 269 E HA 0.012 4.385 4.350 0.037 0.000 0.272 269 E C -0.419 176.111 176.600 -0.117 0.000 1.138 269 E CA -0.142 56.200 56.400 -0.096 0.000 0.915 269 E CB 0.461 30.116 29.700 -0.075 0.000 1.028 269 E HN 0.176 nan 8.360 nan 0.000 0.423 270 I N 4.297 124.761 120.570 -0.177 0.000 2.337 270 I HA 0.073 4.265 4.170 0.037 0.000 0.291 270 I C 0.891 176.884 176.117 -0.207 0.000 1.046 270 I CA -0.402 60.764 61.300 -0.224 0.000 1.324 270 I CB 0.355 38.118 38.000 -0.396 0.000 1.409 270 I HN 0.305 nan 8.210 nan 0.000 0.494 271 R N 5.286 125.694 120.500 -0.154 0.000 2.585 271 R HA 0.038 4.400 4.340 0.037 0.000 0.275 271 R C 1.221 177.415 176.300 -0.178 0.000 1.018 271 R CA -0.191 55.829 56.100 -0.134 0.000 1.072 271 R CB 0.638 30.883 30.300 -0.092 0.000 0.953 271 R HN 0.579 nan 8.270 nan 0.000 0.419 272 L N 3.002 124.127 121.223 -0.163 0.000 2.046 272 L HA -0.241 4.121 4.340 0.037 0.000 0.208 272 L C 1.884 178.665 176.870 -0.148 0.000 1.077 272 L CA 1.079 55.803 54.840 -0.194 0.000 0.747 272 L CB -0.313 41.662 42.059 -0.139 0.000 0.896 272 L HN 0.646 nan 8.230 nan 0.000 0.432 273 I N 0.091 120.608 120.570 -0.088 0.000 2.247 273 I HA -0.459 3.733 4.170 0.037 0.000 0.249 273 I C 1.904 177.990 176.117 -0.053 0.000 1.027 273 I CA 1.922 63.192 61.300 -0.050 0.000 1.316 273 I CB -0.677 37.298 38.000 -0.043 0.000 1.007 273 I HN 0.318 nan 8.210 nan 0.000 0.430 274 D N -0.609 119.737 120.400 -0.089 0.000 2.262 274 D HA 0.034 4.697 4.640 0.037 0.000 0.212 274 D C 2.162 178.419 176.300 -0.071 0.000 0.964 274 D CA 0.664 54.623 54.000 -0.067 0.000 0.875 274 D CB -0.214 40.542 40.800 -0.073 0.000 0.996 274 D HN 0.361 nan 8.370 nan 0.000 0.497 275 L N 0.917 122.030 121.223 -0.183 0.000 2.046 275 L HA -0.098 4.264 4.340 0.037 0.000 0.208 275 L C 2.184 178.943 176.870 -0.185 0.000 1.077 275 L CA 1.797 56.475 54.840 -0.269 0.000 0.747 275 L CB -0.324 41.348 42.059 -0.644 0.000 0.896 275 L HN -0.056 nan 8.230 nan 0.000 0.432 276 A N 0.230 122.973 122.820 -0.128 0.000 1.869 276 A HA -0.344 3.998 4.320 0.037 0.000 0.218 276 A C 2.427 180.078 177.584 0.112 0.000 1.203 276 A CA 2.364 54.459 52.037 0.097 0.000 0.638 276 A CB -0.870 18.191 19.000 0.101 0.000 0.831 276 A HN 0.572 nan 8.150 nan 0.000 0.450 277 R N -0.742 119.789 120.500 0.051 0.000 2.113 277 R HA -0.155 4.207 4.340 0.037 0.000 0.231 277 R C 2.448 178.785 176.300 0.061 0.000 1.129 277 R CA 1.996 58.125 56.100 0.048 0.000 0.915 277 R CB -0.660 29.652 30.300 0.019 0.000 0.837 277 R HN 0.467 nan 8.270 nan 0.000 0.430 278 A N -0.159 122.692 122.820 0.052 0.000 1.940 278 A HA -0.207 4.136 4.320 0.037 0.000 0.221 278 A C 2.324 179.949 177.584 0.068 0.000 1.190 278 A CA 2.214 54.279 52.037 0.047 0.000 0.647 278 A CB -0.790 18.250 19.000 0.066 0.000 0.821 278 A HN 0.295 nan 8.150 nan 0.000 0.457 279 V N -0.545 119.446 119.914 0.129 0.000 2.407 279 V HA -0.155 3.988 4.120 0.037 0.000 0.245 279 V C 2.582 178.791 176.094 0.192 0.000 1.041 279 V CA 2.042 64.466 62.300 0.206 0.000 1.040 279 V CB -0.721 31.335 31.823 0.389 0.000 0.671 279 V HN 0.695 nan 8.190 nan 0.000 0.455 280 R N -0.127 120.484 120.500 0.185 0.000 2.189 280 R HA -0.125 4.237 4.340 0.037 0.000 0.223 280 R C 2.099 178.451 176.300 0.088 0.000 1.092 280 R CA 1.234 57.410 56.100 0.128 0.000 0.989 280 R CB -0.222 30.144 30.300 0.111 0.000 0.876 280 R HN 0.466 nan 8.270 nan 0.000 0.457 281 L N 0.223 121.494 121.223 0.080 0.000 2.023 281 L HA 0.077 4.440 4.340 0.037 0.000 0.205 281 L C 2.284 179.195 176.870 0.069 0.000 1.073 281 L CA 2.001 56.882 54.840 0.069 0.000 0.745 281 L CB -0.708 41.388 42.059 0.062 0.000 0.900 281 L HN 0.192 nan 8.230 nan 0.000 0.435 282 A N -0.665 122.186 122.820 0.051 0.000 1.884 282 A HA -0.324 4.018 4.320 0.037 0.000 0.219 282 A C 2.150 179.756 177.584 0.036 0.000 1.197 282 A CA 2.260 54.309 52.037 0.020 0.000 0.637 282 A CB -0.850 18.155 19.000 0.008 0.000 0.827 282 A HN 0.701 nan 8.150 nan 0.000 0.450 283 Q N -0.803 119.036 119.800 0.064 0.000 2.135 283 Q HA -0.235 4.128 4.340 0.037 0.000 0.204 283 Q C 1.778 177.807 176.000 0.048 0.000 0.981 283 Q CA 1.790 57.630 55.803 0.061 0.000 0.856 283 Q CB -0.423 28.358 28.738 0.072 0.000 0.902 283 Q HN 0.791 nan 8.270 nan 0.000 0.425 284 N N -0.305 118.427 118.700 0.053 0.000 2.396 284 N HA -0.074 4.688 4.740 0.037 0.000 0.180 284 N C 1.053 176.595 175.510 0.053 0.000 1.028 284 N CA 0.480 53.559 53.050 0.049 0.000 0.893 284 N CB 0.390 38.907 38.487 0.049 0.000 0.967 284 N HN -0.044 nan 8.380 nan 0.000 0.440 285 V N 0.416 120.364 119.914 0.058 0.000 3.376 285 V HA 0.173 4.315 4.120 0.037 0.000 0.313 285 V C -0.094 176.014 176.094 0.023 0.000 1.393 285 V CA -0.103 62.236 62.300 0.065 0.000 1.125 285 V CB -0.577 31.325 31.823 0.133 0.000 1.037 285 V HN 0.252 nan 8.190 nan 0.000 0.440 286 R N 0.648 121.160 120.500 0.019 0.000 3.188 286 R HA -0.217 4.145 4.340 0.037 0.000 0.247 286 R C -0.159 176.121 176.300 -0.033 0.000 0.918 286 R CA 0.770 56.874 56.100 0.006 0.000 0.629 286 R CB -1.639 28.673 30.300 0.021 0.000 1.087 286 R HN 0.503 nan 8.270 nan 0.000 0.462 287 K N -0.149 120.222 120.400 -0.048 0.000 2.480 287 K HA 0.588 4.931 4.320 0.037 0.000 0.258 287 K C -0.308 176.275 176.600 -0.029 0.000 0.990 287 K CA -1.242 54.986 56.287 -0.098 0.000 0.857 287 K CB 1.802 34.185 32.500 -0.195 0.000 1.384 287 K HN -0.026 nan 8.250 nan 0.000 0.446 288 R N 0.529 121.030 120.500 0.002 0.000 2.536 288 R HA 0.405 4.768 4.340 0.037 0.000 0.279 288 R C -0.707 175.637 176.300 0.073 0.000 1.001 288 R CA -0.718 55.455 56.100 0.123 0.000 1.027 288 R CB 0.779 31.270 30.300 0.319 0.000 1.096 288 R HN 0.355 nan 8.270 nan 0.000 0.502 289 M N 2.195 121.817 119.600 0.036 0.000 2.129 289 M HA 0.345 4.847 4.480 0.037 0.000 0.348 289 M C -1.562 174.638 176.300 -0.166 0.000 1.116 289 M CA -0.619 54.611 55.300 -0.117 0.000 1.022 289 M CB 1.582 34.128 32.600 -0.090 0.000 1.599 289 M HN 0.284 nan 8.290 nan 0.000 0.449 290 V N 6.417 126.139 119.914 -0.320 0.000 2.487 290 V HA 0.538 4.681 4.120 0.037 0.000 0.298 290 V C -1.043 174.862 176.094 -0.315 0.000 1.028 290 V CA -0.569 61.578 62.300 -0.254 0.000 0.860 290 V CB 1.598 33.219 31.823 -0.336 0.000 0.991 290 V HN 0.665 nan 8.190 nan 0.000 0.427 291 F N 2.809 122.835 119.950 0.127 0.000 2.436 291 F HA 0.755 5.307 4.527 0.042 0.000 0.340 291 F C 0.636 176.565 175.800 0.214 0.000 1.113 291 F CA -0.569 57.513 58.000 0.136 0.000 1.022 291 F CB 1.634 40.690 39.000 0.093 0.000 1.128 291 F HN 0.535 nan 8.300 nan 0.000 0.466 292 A N 3.873 126.883 122.820 0.317 0.000 2.301 292 A HA 0.645 4.987 4.320 0.037 0.000 0.298 292 A C -1.442 176.220 177.584 0.131 0.000 1.185 292 A CA -0.447 51.634 52.037 0.072 0.000 0.830 292 A CB -0.110 18.925 19.000 0.059 0.000 1.112 292 A HN 0.791 nan 8.150 nan 0.000 0.508 293 Y N 0.812 120.996 120.300 -0.192 0.000 2.373 293 Y HA 0.615 5.188 4.550 0.039 0.000 0.336 293 Y C 0.779 176.578 175.900 -0.168 0.000 0.979 293 Y CA -0.658 57.368 58.100 -0.124 0.000 1.080 293 Y CB 0.682 39.102 38.460 -0.068 0.000 1.190 293 Y HN 1.529 nan 8.280 nan 0.000 0.446 294 G N 3.462 112.194 108.800 -0.114 0.000 2.672 294 G HA2 -0.385 3.597 3.960 0.037 0.000 0.324 294 G HA3 -0.385 3.597 3.960 0.037 0.000 0.324 294 G C 0.558 175.261 174.900 -0.329 0.000 1.286 294 G CA 0.803 45.799 45.100 -0.173 0.000 1.004 294 G HN 0.807 nan 8.290 nan 0.000 0.548 295 K N 2.002 122.189 120.400 -0.355 0.000 2.437 295 K HA 0.127 4.470 4.320 0.037 0.000 0.198 295 K C 0.496 176.761 176.600 -0.559 0.000 1.024 295 K CA 0.062 56.129 56.287 -0.367 0.000 1.148 295 K CB -0.135 32.248 32.500 -0.196 0.000 0.860 295 K HN 0.457 nan 8.250 nan 0.000 0.515 296 N N -0.056 118.092 118.700 -0.920 0.000 2.531 296 N HA 0.340 5.102 4.740 0.037 0.000 0.290 296 N C -0.989 173.749 175.510 -1.286 0.000 1.257 296 N CA -0.519 51.914 53.050 -1.028 0.000 0.863 296 N CB 1.030 38.905 38.487 -1.020 0.000 1.320 296 N HN -0.162 nan 8.380 nan 0.000 0.538 297 Y N -0.164 120.001 120.300 -0.225 0.000 2.492 297 Y HA 0.518 5.098 4.550 0.050 0.000 0.346 297 Y C -0.377 175.614 175.900 0.152 0.000 0.997 297 Y CA -0.719 57.378 58.100 -0.004 0.000 1.025 297 Y CB 2.116 40.501 38.460 -0.126 0.000 1.263 297 Y HN 0.159 nan 8.280 nan 0.000 0.454 298 L N 2.673 124.121 121.223 0.374 0.000 2.341 298 L HA 0.751 5.113 4.340 0.037 0.000 0.267 298 L C -1.123 175.816 176.870 0.116 0.000 1.009 298 L CA -0.899 54.057 54.840 0.194 0.000 0.819 298 L CB 2.138 44.339 42.059 0.237 0.000 1.323 298 L HN 0.877 nan 8.230 nan 0.000 0.425 299 C N 2.066 121.230 119.300 -0.227 0.000 2.712 299 C HA 0.731 5.213 4.460 0.037 0.000 0.308 299 C C -1.273 173.478 174.990 -0.398 0.000 1.201 299 C CA -0.632 58.229 59.018 -0.261 0.000 1.554 299 C CB 1.339 28.711 27.740 -0.613 0.000 2.117 299 C HN 0.586 nan 8.230 nan 0.000 0.480 300 F N 2.660 122.611 119.950 0.001 0.000 2.547 300 F HA 0.603 5.151 4.527 0.035 0.000 0.316 300 F C -0.032 175.919 175.800 0.251 0.000 1.121 300 F CA -0.298 57.786 58.000 0.139 0.000 0.911 300 F CB 1.736 40.808 39.000 0.120 0.000 1.179 300 F HN 0.648 nan 8.300 nan 0.000 0.443 301 E N 2.679 123.154 120.200 0.458 0.000 2.265 301 E HA 0.294 4.666 4.350 0.037 0.000 0.262 301 E C -0.710 176.073 176.600 0.306 0.000 0.889 301 E CA -0.826 55.791 56.400 0.362 0.000 0.789 301 E CB 1.390 31.274 29.700 0.307 0.000 1.221 301 E HN 0.456 nan 8.360 nan 0.000 0.414 302 R N 2.326 122.949 120.500 0.204 0.000 2.590 302 R HA 0.290 4.653 4.340 0.037 0.000 0.274 302 R C -0.606 175.694 176.300 0.001 0.000 1.061 302 R CA 0.154 56.216 56.100 -0.063 0.000 1.081 302 R CB 0.667 30.890 30.300 -0.128 0.000 0.984 302 R HN 0.407 nan 8.270 nan 0.000 0.448 303 V N 0.086 119.990 119.914 -0.017 0.000 3.077 303 V HA 0.237 4.379 4.120 0.037 0.000 0.299 303 V C 0.671 176.786 176.094 0.034 0.000 1.276 303 V CA -1.056 61.255 62.300 0.018 0.000 0.993 303 V CB 2.147 33.985 31.823 0.026 0.000 1.076 303 V HN 0.756 nan 8.190 nan 0.000 0.434 304 K N 0.828 121.238 120.400 0.016 0.000 2.057 304 K HA 0.058 4.400 4.320 0.037 0.000 0.207 304 K C 0.504 177.108 176.600 0.007 0.000 1.049 304 K CA 2.300 58.605 56.287 0.030 0.000 0.931 304 K CB 0.068 32.572 32.500 0.005 0.000 0.714 304 K HN 0.908 nan 8.250 nan 0.000 0.440 305 V N 0.000 119.838 119.914 -0.127 0.000 2.409 305 V HA 0.000 4.142 4.120 0.037 0.000 0.244 305 V CA 0.000 62.059 62.300 -0.401 0.000 1.235 305 V CB 0.000 31.666 31.823 -0.263 0.000 1.184 305 V HN 0.000 nan 8.190 nan 0.000 0.556