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 3el2_1_A DATA FIRST_RESID 4 DATA SEQUENCE EVAALVVDNG SGMCKAGFAG DDAPRAVFPS IVGRPRXXXX XXXXXXKDSY DATA SEQUENCE VGDEAQSKRG ILTLKYPIEH GIVTNWDDME KIWHHTFYNE LRVAPEEHPV DATA SEQUENCE LLTEAPLNPK ANREKMTQIM FETFNTPAMY VAIQAVLSLY ASGRTTGIVL DATA SEQUENCE DSGDGVSHTV PIYEGYALPH AILRLDLAGR DLTDYLMKIL TERGYSFTTT DATA SEQUENCE EEREIVRDIK EKLCYVALDF EQEMATAASS SSLEKSYELK DGQVITIGNE DATA SEQUENCE RFRCPEALFQ PSFLGMEACG IHETTYNSIM KCDVDIRKDL YANTVLSGGT DATA SEQUENCE TMYPGIADRM QKEITALAPS TMKIKIIAPP ERKYSVWIGG SILASLSTFQ DATA SEQUENCE QMWISKQEYD ESGPSIVHRK CF 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.597 176.600 -0.005 0.000 1.382 4 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 4 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 5 V N 0.587 120.480 119.914 -0.035 0.000 3.489 5 V HA 0.494 4.613 4.120 -0.001 0.000 0.297 5 V C 0.561 176.697 176.094 0.070 0.000 1.071 5 V CA 0.016 62.301 62.300 -0.025 0.000 1.074 5 V CB 0.902 32.626 31.823 -0.165 0.000 1.188 5 V HN 0.757 nan 8.190 nan 0.000 0.458 6 A N 0.831 123.773 122.820 0.202 0.000 2.366 6 A HA 0.680 4.999 4.320 -0.001 0.000 0.272 6 A C 0.328 178.104 177.584 0.320 0.000 1.135 6 A CA 0.092 52.309 52.037 0.300 0.000 0.804 6 A CB -0.007 19.230 19.000 0.395 0.000 1.064 6 A HN 1.329 nan 8.150 nan 0.000 0.499 7 A N 2.663 125.623 122.820 0.232 0.000 2.316 7 A HA 0.639 4.958 4.320 -0.001 0.000 0.284 7 A C -0.151 177.519 177.584 0.142 0.000 1.115 7 A CA -0.372 51.772 52.037 0.178 0.000 0.812 7 A CB 0.181 19.382 19.000 0.336 0.000 1.064 7 A HN 0.831 nan 8.150 nan 0.000 0.489 8 L N 2.055 123.304 121.223 0.044 0.000 2.325 8 L HA 0.535 4.874 4.340 -0.001 0.000 0.278 8 L C -0.782 176.085 176.870 -0.006 0.000 1.023 8 L CA -0.895 53.900 54.840 -0.075 0.000 0.811 8 L CB 1.778 43.742 42.059 -0.158 0.000 1.249 8 L HN 0.383 nan 8.230 nan 0.000 0.431 9 V N 3.783 123.672 119.914 -0.042 0.000 2.357 9 V HA 0.343 4.462 4.120 -0.001 0.000 0.284 9 V C -0.157 175.967 176.094 0.051 0.000 1.018 9 V CA -0.550 61.669 62.300 -0.135 0.000 0.841 9 V CB 1.933 33.362 31.823 -0.657 0.000 0.991 9 V HN 0.431 nan 8.190 nan 0.000 0.437 10 V N 3.831 123.774 119.914 0.048 0.000 2.378 10 V HA 0.424 4.544 4.120 -0.001 0.000 0.288 10 V C -0.535 175.643 176.094 0.140 0.000 1.016 10 V CA -0.483 61.891 62.300 0.124 0.000 0.840 10 V CB 1.794 33.665 31.823 0.080 0.000 0.994 10 V HN 0.892 nan 8.190 nan 0.000 0.431 11 D N 4.441 124.956 120.400 0.192 0.000 2.460 11 D HA 0.254 4.894 4.640 -0.001 0.000 0.232 11 D C -0.362 175.993 176.300 0.091 0.000 1.079 11 D CA -0.337 53.755 54.000 0.153 0.000 0.864 11 D CB 0.605 41.540 40.800 0.225 0.000 1.048 11 D HN 0.448 nan 8.370 nan 0.000 0.523 12 N N 2.532 121.281 118.700 0.083 0.000 2.434 12 N HA 0.479 5.219 4.740 -0.001 0.000 0.272 12 N C 0.228 175.730 175.510 -0.013 0.000 1.040 12 N CA -0.328 52.726 53.050 0.006 0.000 0.956 12 N CB 1.922 40.422 38.487 0.022 0.000 1.108 12 N HN 0.448 nan 8.380 nan 0.000 0.481 13 G N -0.117 108.651 108.800 -0.053 0.000 2.667 13 G HA2 0.252 4.211 3.960 -0.001 0.000 0.310 13 G HA3 0.252 4.211 3.960 -0.001 0.000 0.310 13 G C 0.455 175.324 174.900 -0.052 0.000 1.259 13 G CA -0.445 44.634 45.100 -0.035 0.000 1.019 13 G HN 0.396 nan 8.290 nan 0.000 0.496 14 S N -1.014 114.662 115.700 -0.040 0.000 2.481 14 S HA 0.053 4.522 4.470 -0.001 0.000 0.231 14 S C 1.838 176.411 174.600 -0.045 0.000 0.996 14 S CA 1.178 59.345 58.200 -0.054 0.000 0.942 14 S CB 0.224 63.380 63.200 -0.074 0.000 0.768 14 S HN 0.859 nan 8.310 nan 0.000 0.520 15 G N -0.565 108.209 108.800 -0.043 0.000 2.633 15 G HA2 0.336 4.296 3.960 -0.001 0.000 0.198 15 G HA3 0.336 4.296 3.960 -0.001 0.000 0.198 15 G C 0.124 174.999 174.900 -0.043 0.000 1.198 15 G CA -0.127 44.957 45.100 -0.026 0.000 0.685 15 G HN 0.186 nan 8.290 nan 0.000 0.868 16 M N 0.717 120.273 119.600 -0.074 0.000 2.464 16 M HA 0.482 4.961 4.480 -0.001 0.000 0.308 16 M C -1.411 174.766 176.300 -0.205 0.000 1.127 16 M CA -0.711 54.514 55.300 -0.126 0.000 0.913 16 M CB 1.655 34.211 32.600 -0.073 0.000 1.689 16 M HN -0.064 nan 8.290 nan 0.000 0.445 17 C N 2.624 121.662 119.300 -0.438 0.000 2.322 17 C HA 0.587 5.047 4.460 -0.001 0.000 0.324 17 C C 0.138 174.831 174.990 -0.495 0.000 1.284 17 C CA -0.736 57.955 59.018 -0.544 0.000 1.606 17 C CB 0.872 28.034 27.740 -0.965 0.000 2.251 17 C HN 0.721 nan 8.230 nan 0.000 0.502 18 K N 2.202 122.484 120.400 -0.197 0.000 2.221 18 K HA 0.829 5.148 4.320 -0.001 0.000 0.258 18 K C -0.620 175.980 176.600 -0.000 0.000 0.944 18 K CA 0.048 56.252 56.287 -0.138 0.000 0.823 18 K CB 1.726 34.201 32.500 -0.041 0.000 1.113 18 K HN 0.801 nan 8.250 nan 0.000 0.431 19 A N 1.383 124.150 122.820 -0.089 0.000 2.574 19 A HA 0.894 5.213 4.320 -0.001 0.000 0.297 19 A C -0.708 176.873 177.584 -0.006 0.000 1.062 19 A CA -0.207 51.897 52.037 0.112 0.000 0.686 19 A CB 1.816 20.851 19.000 0.058 0.000 1.285 19 A HN 0.753 nan 8.150 nan 0.000 0.403 20 G N -0.408 108.555 108.800 0.272 0.000 2.588 20 G HA2 0.616 4.576 3.960 -0.001 0.000 0.281 20 G HA3 0.616 4.576 3.960 -0.001 0.000 0.281 20 G C -1.810 173.137 174.900 0.079 0.000 1.223 20 G CA -0.491 44.713 45.100 0.174 0.000 0.871 20 G HN 0.665 nan 8.290 nan 0.000 0.492 21 F N 1.144 121.350 119.950 0.427 0.000 2.495 21 F HA 0.733 5.259 4.527 -0.001 0.000 0.327 21 F C 0.840 176.782 175.800 0.237 0.000 1.103 21 F CA -0.565 57.581 58.000 0.243 0.000 0.949 21 F CB 2.083 41.160 39.000 0.129 0.000 1.142 21 F HN 0.641 nan 8.300 nan 0.000 0.457 22 A N 1.434 124.392 122.820 0.231 0.000 2.498 22 A HA 0.456 4.776 4.320 -0.001 0.000 0.239 22 A C 1.201 178.880 177.584 0.158 0.000 1.068 22 A CA 0.864 52.947 52.037 0.077 0.000 0.766 22 A CB -0.620 18.417 19.000 0.063 0.000 1.003 22 A HN 1.652 nan 8.150 nan 0.000 0.497 23 G N 1.757 110.624 108.800 0.111 0.000 2.259 23 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.217 23 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.217 23 G C -0.072 174.920 174.900 0.154 0.000 1.001 23 G CA 0.275 45.444 45.100 0.115 0.000 0.627 23 G HN 0.785 nan 8.290 nan 0.000 0.501 24 D N 0.921 121.480 120.400 0.265 0.000 2.294 24 D HA 0.499 5.139 4.640 -0.001 0.000 0.250 24 D C 0.609 177.112 176.300 0.338 0.000 1.058 24 D CA 0.243 54.407 54.000 0.273 0.000 0.950 24 D CB 1.122 42.115 40.800 0.321 0.000 1.158 24 D HN 0.383 nan 8.370 nan 0.000 0.453 25 D N -1.159 119.369 120.400 0.213 0.000 2.388 25 D HA 0.441 5.081 4.640 -0.001 0.000 0.221 25 D C -0.374 176.015 176.300 0.149 0.000 1.133 25 D CA -0.545 53.585 54.000 0.215 0.000 0.831 25 D CB 0.299 41.172 40.800 0.121 0.000 0.962 25 D HN 0.338 nan 8.370 nan 0.000 0.502 26 A N 0.788 123.597 122.820 -0.019 0.000 2.594 26 A HA 0.560 4.879 4.320 -0.001 0.000 0.296 26 A C -3.005 173.942 177.584 -1.061 0.000 1.056 26 A CA -1.407 50.365 52.037 -0.441 0.000 0.693 26 A CB 1.172 19.999 19.000 -0.287 0.000 1.278 26 A HN -0.030 nan 8.150 nan 0.000 0.408 27 P HA 0.203 nan 4.420 nan 0.000 0.271 27 P C 0.202 177.076 177.300 -0.710 0.000 1.216 27 P CA -0.056 62.073 63.100 -1.619 0.000 0.776 27 P CB 1.163 31.916 31.700 -1.579 0.000 0.881 28 R N 2.518 122.787 120.500 -0.386 0.000 2.153 28 R HA 0.189 4.529 4.340 -0.001 0.000 0.218 28 R C 0.387 176.619 176.300 -0.113 0.000 1.072 28 R CA 1.041 57.063 56.100 -0.130 0.000 0.990 28 R CB -0.357 30.007 30.300 0.107 0.000 0.889 28 R HN 0.647 nan 8.270 nan 0.000 0.452 29 A N -0.558 122.176 122.820 -0.143 0.000 2.515 29 A HA 0.619 4.938 4.320 -0.001 0.000 0.298 29 A C -1.472 176.079 177.584 -0.055 0.000 1.059 29 A CA -0.359 51.660 52.037 -0.029 0.000 0.698 29 A CB 1.957 21.003 19.000 0.078 0.000 1.289 29 A HN 0.243 nan 8.150 nan 0.000 0.404 30 V N -0.121 119.815 119.914 0.035 0.000 2.624 30 V HA 0.853 4.972 4.120 -0.001 0.000 0.294 30 V C -1.014 175.142 176.094 0.103 0.000 1.077 30 V CA -0.733 61.545 62.300 -0.037 0.000 0.905 30 V CB 0.197 31.990 31.823 -0.050 0.000 1.025 30 V HN 1.458 nan 8.190 nan 0.000 0.440 31 F N 3.031 122.993 119.950 0.021 0.000 2.640 31 F HA 1.066 5.593 4.527 -0.001 0.000 0.324 31 F C -3.068 172.744 175.800 0.019 0.000 1.077 31 F CA -3.204 54.817 58.000 0.035 0.000 0.965 31 F CB 1.207 40.254 39.000 0.078 0.000 1.351 31 F HN 0.276 nan 8.300 nan 0.000 0.487 32 P HA 0.163 nan 4.420 nan 0.000 0.271 32 P C -0.550 176.816 177.300 0.110 0.000 1.216 32 P CA -0.123 63.035 63.100 0.097 0.000 0.776 32 P CB 0.962 32.726 31.700 0.106 0.000 0.881 33 S N 2.884 118.590 115.700 0.009 0.000 3.513 33 S HA 0.231 4.701 4.470 -0.001 0.000 0.209 33 S C 0.395 174.975 174.600 -0.032 0.000 1.446 33 S CA -0.290 57.902 58.200 -0.014 0.000 1.150 33 S CB -1.116 62.040 63.200 -0.073 0.000 1.266 33 S HN 0.310 nan 8.310 nan 0.000 0.502 34 I N -1.335 119.196 120.570 -0.064 0.000 2.689 34 I HA 0.748 4.917 4.170 -0.001 0.000 0.299 34 I C -0.930 175.063 176.117 -0.207 0.000 1.059 34 I CA -1.014 60.129 61.300 -0.262 0.000 1.055 34 I CB 1.474 39.282 38.000 -0.319 0.000 1.243 34 I HN -0.132 nan 8.210 nan 0.000 0.425 35 V N 3.844 123.603 119.914 -0.260 0.000 2.864 35 V HA 0.951 5.071 4.120 -0.001 0.000 0.314 35 V C 0.311 176.321 176.094 -0.142 0.000 1.073 35 V CA -0.340 61.864 62.300 -0.160 0.000 0.956 35 V CB 1.943 33.689 31.823 -0.129 0.000 1.023 35 V HN 1.136 nan 8.190 nan 0.000 0.435 36 G N 2.466 111.242 108.800 -0.040 0.000 2.731 36 G HA2 0.727 4.687 3.960 -0.001 0.000 0.298 36 G HA3 0.727 4.687 3.960 -0.001 0.000 0.298 36 G C -1.369 173.594 174.900 0.104 0.000 1.424 36 G CA -0.764 44.334 45.100 -0.002 0.000 1.029 36 G HN 0.577 nan 8.290 nan 0.000 0.518 37 R N 1.807 122.343 120.500 0.060 0.000 2.803 37 R HA 0.506 4.845 4.340 -0.001 0.000 0.276 37 R C -2.687 173.652 176.300 0.065 0.000 0.978 37 R CA -1.800 54.353 56.100 0.089 0.000 0.939 37 R CB 2.418 32.740 30.300 0.037 0.000 1.179 37 R HN 0.290 nan 8.270 nan 0.000 0.472 38 P HA -0.100 nan 4.420 nan 0.000 0.267 38 P C -0.647 176.665 177.300 0.019 0.000 1.195 38 P CA 0.307 63.435 63.100 0.046 0.000 0.773 38 P CB 0.602 32.340 31.700 0.063 0.000 0.837 51 D N 0.309 120.573 120.400 -0.226 0.000 2.301 51 D HA 0.072 4.711 4.640 -0.001 0.000 0.206 51 D C -0.353 175.879 176.300 -0.113 0.000 0.979 51 D CA 0.832 54.765 54.000 -0.112 0.000 0.874 51 D CB 0.538 41.288 40.800 -0.082 0.000 0.968 51 D HN 0.387 nan 8.370 nan 0.000 0.510 52 S N -1.230 114.316 115.700 -0.257 0.000 2.632 52 S HA 0.640 5.109 4.470 -0.001 0.000 0.289 52 S C -1.137 173.222 174.600 -0.402 0.000 1.115 52 S CA -0.826 57.274 58.200 -0.168 0.000 0.889 52 S CB 1.752 64.886 63.200 -0.110 0.000 1.116 52 S HN 0.070 nan 8.310 nan 0.000 0.486 53 Y N -0.680 119.572 120.300 -0.082 0.000 2.470 53 Y HA 0.683 5.233 4.550 -0.001 0.000 0.341 53 Y C -0.676 175.120 175.900 -0.173 0.000 1.021 53 Y CA -0.988 57.047 58.100 -0.107 0.000 1.025 53 Y CB 2.342 40.751 38.460 -0.085 0.000 1.266 53 Y HN 0.642 nan 8.280 nan 0.000 0.448 54 V N 2.058 121.881 119.914 -0.151 0.000 2.876 54 V HA 0.886 5.006 4.120 -0.001 0.000 0.312 54 V C 0.335 176.188 176.094 -0.401 0.000 1.085 54 V CA -0.156 61.941 62.300 -0.338 0.000 0.945 54 V CB 1.357 32.832 31.823 -0.580 0.000 1.017 54 V HN 1.126 nan 8.190 nan 0.000 0.428 55 G N 3.297 111.986 108.800 -0.184 0.000 2.512 55 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.240 55 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.240 55 G C 0.334 175.239 174.900 0.008 0.000 1.246 55 G CA 0.383 45.469 45.100 -0.024 0.000 0.919 55 G HN 0.624 nan 8.290 nan 0.000 0.577 56 D N 1.317 121.744 120.400 0.045 0.000 2.117 56 D HA -0.089 4.550 4.640 -0.001 0.000 0.197 56 D C 2.351 178.660 176.300 0.015 0.000 0.987 56 D CA 1.845 55.868 54.000 0.038 0.000 0.829 56 D CB -0.317 40.516 40.800 0.055 0.000 0.961 56 D HN 0.839 nan 8.370 nan 0.000 0.460 57 E N 1.344 121.557 120.200 0.021 0.000 2.209 57 E HA -0.130 4.220 4.350 -0.001 0.000 0.196 57 E C 1.986 178.575 176.600 -0.018 0.000 0.993 57 E CA 1.226 57.644 56.400 0.030 0.000 0.819 57 E CB -0.181 29.580 29.700 0.101 0.000 0.745 57 E HN 0.196 nan 8.360 nan 0.000 0.477 58 A N 1.049 123.860 122.820 -0.015 0.000 1.970 58 A HA -0.129 4.191 4.320 -0.001 0.000 0.216 58 A C 2.152 179.687 177.584 -0.083 0.000 1.170 58 A CA 1.131 53.133 52.037 -0.059 0.000 0.645 58 A CB -0.307 18.676 19.000 -0.028 0.000 0.816 58 A HN 0.293 nan 8.150 nan 0.000 0.447 59 Q N 0.355 120.129 119.800 -0.043 0.000 2.245 59 Q HA -0.091 4.248 4.340 -0.001 0.000 0.201 59 Q C 1.748 177.729 176.000 -0.031 0.000 0.955 59 Q CA 1.420 57.210 55.803 -0.023 0.000 0.870 59 Q CB -0.081 28.663 28.738 0.009 0.000 0.945 59 Q HN 0.728 nan 8.270 nan 0.000 0.461 60 S N -1.087 114.586 115.700 -0.044 0.000 2.631 60 S HA 0.105 4.574 4.470 -0.001 0.000 0.217 60 S C 0.723 175.275 174.600 -0.080 0.000 0.958 60 S CA -0.100 58.073 58.200 -0.045 0.000 0.920 60 S CB 0.262 63.443 63.200 -0.032 0.000 0.776 60 S HN 0.234 nan 8.310 nan 0.000 0.517 61 K N 0.246 120.575 120.400 -0.119 0.000 2.564 61 K HA 0.342 4.661 4.320 -0.001 0.000 0.201 61 K C 1.197 177.722 176.600 -0.125 0.000 1.086 61 K CA -0.400 55.791 56.287 -0.159 0.000 1.062 61 K CB 0.354 32.668 32.500 -0.310 0.000 0.849 61 K HN 0.115 nan 8.250 nan 0.000 0.529 62 R N 0.583 121.036 120.500 -0.078 0.000 2.174 62 R HA -0.198 4.142 4.340 -0.001 0.000 0.253 62 R C 2.028 178.303 176.300 -0.041 0.000 1.165 62 R CA 1.885 57.957 56.100 -0.046 0.000 0.984 62 R CB -0.342 29.951 30.300 -0.012 0.000 0.873 62 R HN 0.354 nan 8.270 nan 0.000 0.456 63 G N 1.685 110.459 108.800 -0.045 0.000 2.464 63 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.214 63 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.214 63 G C 1.454 176.329 174.900 -0.043 0.000 1.218 63 G CA 0.866 45.945 45.100 -0.035 0.000 0.794 63 G HN 0.440 nan 8.290 nan 0.000 0.542 64 I N -1.346 119.185 120.570 -0.065 0.000 2.676 64 I HA 0.273 4.442 4.170 -0.001 0.000 0.259 64 I C 0.537 176.612 176.117 -0.070 0.000 1.194 64 I CA 0.322 61.582 61.300 -0.066 0.000 1.473 64 I CB -0.195 37.755 38.000 -0.083 0.000 1.096 64 I HN -0.045 nan 8.210 nan 0.000 0.443 65 L N 1.167 122.334 121.223 -0.093 0.000 2.334 65 L HA 0.409 4.748 4.340 -0.001 0.000 0.272 65 L C 0.304 177.147 176.870 -0.045 0.000 1.020 65 L CA -0.705 54.089 54.840 -0.076 0.000 0.812 65 L CB 1.779 43.761 42.059 -0.128 0.000 1.264 65 L HN 0.047 nan 8.230 nan 0.000 0.439 66 T N 2.150 116.688 114.554 -0.027 0.000 2.781 66 T HA 0.503 4.853 4.350 -0.001 0.000 0.305 66 T C -0.291 174.386 174.700 -0.038 0.000 1.001 66 T CA -0.595 61.494 62.100 -0.017 0.000 0.950 66 T CB -0.150 68.716 68.868 -0.004 0.000 0.955 66 T HN 0.327 nan 8.240 nan 0.000 0.471 67 L N 4.240 125.432 121.223 -0.051 0.000 2.417 67 L HA 0.560 4.899 4.340 -0.001 0.000 0.268 67 L C 0.805 177.550 176.870 -0.209 0.000 1.158 67 L CA -0.653 54.098 54.840 -0.148 0.000 0.819 67 L CB 0.669 42.633 42.059 -0.159 0.000 1.112 67 L HN 0.522 nan 8.230 nan 0.000 0.458 68 K N 2.100 122.246 120.400 -0.424 0.000 2.443 68 K HA 0.457 4.776 4.320 -0.001 0.000 0.251 68 K C -1.589 174.524 176.600 -0.811 0.000 0.972 68 K CA -0.722 55.331 56.287 -0.390 0.000 0.833 68 K CB 2.405 34.795 32.500 -0.182 0.000 1.317 68 K HN 0.315 nan 8.250 nan 0.000 0.441 69 Y N 1.452 121.711 120.300 -0.068 0.000 2.749 69 Y HA 0.173 4.722 4.550 -0.001 0.000 0.343 69 Y C -1.523 174.305 175.900 -0.119 0.000 1.015 69 Y CA -1.736 56.311 58.100 -0.089 0.000 1.270 69 Y CB 0.990 39.398 38.460 -0.088 0.000 1.097 69 Y HN 0.429 nan 8.280 nan 0.000 0.571 70 P HA -0.203 nan 4.420 nan 0.000 0.217 70 P C 0.240 177.427 177.300 -0.188 0.000 1.151 70 P CA 1.549 64.543 63.100 -0.177 0.000 0.849 70 P CB 0.892 32.444 31.700 -0.247 0.000 0.787 71 I N 0.594 121.083 120.570 -0.134 0.000 2.312 71 I HA 0.206 4.375 4.170 -0.001 0.000 0.290 71 I C 0.304 176.378 176.117 -0.073 0.000 1.008 71 I CA -0.423 60.804 61.300 -0.123 0.000 1.226 71 I CB 1.046 38.977 38.000 -0.114 0.000 1.371 71 I HN -0.172 nan 8.210 nan 0.000 0.468 72 E N 5.652 125.813 120.200 -0.064 0.000 2.165 72 E HA 0.321 4.670 4.350 -0.001 0.000 0.266 72 E C -0.352 176.257 176.600 0.014 0.000 0.889 72 E CA -0.655 55.703 56.400 -0.070 0.000 0.756 72 E CB 0.918 30.602 29.700 -0.027 0.000 1.131 72 E HN 0.534 nan 8.360 nan 0.000 0.411 73 H N 1.994 121.049 119.070 -0.024 0.000 3.010 73 H HA -0.260 4.296 4.556 -0.001 0.000 0.272 73 H C 1.023 176.368 175.328 0.029 0.000 1.151 73 H CA 1.484 57.523 56.048 -0.015 0.000 1.159 73 H CB -1.032 28.718 29.762 -0.021 0.000 1.295 73 H HN 1.046 nan 8.280 nan 0.000 0.344 74 G N -0.872 107.981 108.800 0.089 0.000 2.238 74 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.217 74 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.217 74 G C 0.101 175.035 174.900 0.057 0.000 0.996 74 G CA 0.099 45.255 45.100 0.093 0.000 0.632 74 G HN 0.300 nan 8.290 nan 0.000 0.503 75 I N 1.788 122.387 120.570 0.049 0.000 2.392 75 I HA 0.497 4.667 4.170 -0.001 0.000 0.295 75 I C 0.874 176.937 176.117 -0.090 0.000 0.985 75 I CA -0.951 60.355 61.300 0.010 0.000 1.221 75 I CB 1.929 39.956 38.000 0.045 0.000 1.366 75 I HN -0.056 nan 8.210 nan 0.000 0.467 76 V N 5.432 125.229 119.914 -0.195 0.000 2.493 76 V HA -0.038 4.082 4.120 -0.001 0.000 0.292 76 V C 1.205 177.032 176.094 -0.445 0.000 1.016 76 V CA 0.574 62.599 62.300 -0.459 0.000 1.097 76 V CB 0.506 31.774 31.823 -0.925 0.000 0.947 76 V HN 0.973 nan 8.190 nan 0.000 0.479 77 T N 3.420 117.769 114.554 -0.342 0.000 3.040 77 T HA 0.059 4.408 4.350 -0.001 0.000 0.252 77 T C 0.768 175.318 174.700 -0.250 0.000 1.064 77 T CA 0.368 62.341 62.100 -0.212 0.000 1.110 77 T CB -0.116 68.694 68.868 -0.097 0.000 0.921 77 T HN 0.652 nan 8.240 nan 0.000 0.480 78 N N -0.481 118.006 118.700 -0.354 0.000 2.410 78 N HA 0.147 4.886 4.740 -0.001 0.000 0.287 78 N C -0.443 174.860 175.510 -0.345 0.000 1.044 78 N CA -0.405 52.499 53.050 -0.243 0.000 0.881 78 N CB 1.159 39.578 38.487 -0.114 0.000 1.405 78 N HN 0.174 nan 8.380 nan 0.000 0.490 79 W N 1.875 123.184 121.300 0.014 0.000 2.443 79 W HA 0.094 4.753 4.660 -0.001 0.000 0.296 79 W C 1.688 178.224 176.519 0.029 0.000 1.202 79 W CA 0.259 57.621 57.345 0.029 0.000 1.312 79 W CB 0.189 29.697 29.460 0.080 0.000 1.120 79 W HN 0.506 nan 8.180 nan 0.000 0.536 80 D N 0.254 120.795 120.400 0.235 0.000 2.263 80 D HA -0.154 4.486 4.640 -0.001 0.000 0.208 80 D C 1.312 177.660 176.300 0.079 0.000 0.971 80 D CA 1.269 55.364 54.000 0.158 0.000 0.867 80 D CB -0.250 40.617 40.800 0.110 0.000 0.929 80 D HN 0.165 nan 8.370 nan 0.000 0.492 81 D N 0.050 120.454 120.400 0.006 0.000 2.103 81 D HA -0.107 4.533 4.640 -0.001 0.000 0.199 81 D C 1.980 178.205 176.300 -0.125 0.000 0.978 81 D CA 0.543 54.502 54.000 -0.069 0.000 0.829 81 D CB -0.103 40.626 40.800 -0.119 0.000 0.981 81 D HN 0.121 nan 8.370 nan 0.000 0.464 82 M N 1.066 120.535 119.600 -0.219 0.000 2.132 82 M HA -0.121 4.359 4.480 -0.001 0.000 0.263 82 M C 1.751 177.841 176.300 -0.350 0.000 1.065 82 M CA 1.355 56.353 55.300 -0.504 0.000 1.122 82 M CB -0.321 31.839 32.600 -0.735 0.000 1.365 82 M HN -0.175 nan 8.290 nan 0.000 0.411 83 E N 0.168 120.435 120.200 0.112 0.000 2.171 83 E HA -0.262 4.087 4.350 -0.001 0.000 0.197 83 E C 1.817 178.719 176.600 0.504 0.000 0.997 83 E CA 1.243 57.966 56.400 0.538 0.000 0.810 83 E CB -0.200 29.756 29.700 0.426 0.000 0.738 83 E HN 0.365 nan 8.360 nan 0.000 0.467 84 K N 0.485 121.022 120.400 0.229 0.000 2.137 84 K HA 0.045 4.365 4.320 -0.001 0.000 0.202 84 K C 2.361 179.072 176.600 0.184 0.000 1.052 84 K CA 0.316 56.723 56.287 0.200 0.000 0.961 84 K CB -0.290 32.245 32.500 0.058 0.000 0.741 84 K HN 0.230 nan 8.250 nan 0.000 0.452 85 I N -0.301 120.291 120.570 0.036 0.000 2.226 85 I HA -0.288 3.881 4.170 -0.001 0.000 0.245 85 I C 2.064 178.246 176.117 0.108 0.000 1.100 85 I CA 0.920 62.243 61.300 0.037 0.000 1.374 85 I CB -0.223 37.705 38.000 -0.120 0.000 1.057 85 I HN 0.240 nan 8.210 nan 0.000 0.413 86 W N 0.468 121.779 121.300 0.019 0.000 2.381 86 W HA -0.204 4.455 4.660 -0.001 0.000 0.301 86 W C 2.632 178.870 176.519 -0.467 0.000 1.205 86 W CA 1.482 58.595 57.345 -0.387 0.000 1.285 86 W CB -1.374 27.868 29.460 -0.363 0.000 1.133 86 W HN 0.333 nan 8.180 nan 0.000 0.521 87 H N -1.400 117.830 119.070 0.266 0.000 2.387 87 H HA -0.231 4.324 4.556 -0.001 0.000 0.299 87 H C 2.261 177.754 175.328 0.274 0.000 1.099 87 H CA 2.611 58.931 56.048 0.453 0.000 1.315 87 H CB -0.302 29.800 29.762 0.567 0.000 1.380 87 H HN 0.053 nan 8.280 nan 0.000 0.513 88 H N -0.649 118.525 119.070 0.172 0.000 2.321 88 H HA -0.091 4.464 4.556 -0.001 0.000 0.300 88 H C 2.122 177.337 175.328 -0.189 0.000 1.087 88 H CA 2.264 58.293 56.048 -0.031 0.000 1.319 88 H CB -0.406 29.221 29.762 -0.225 0.000 1.379 88 H HN 0.334 nan 8.280 nan 0.000 0.501 89 T N 0.593 115.018 114.554 -0.216 0.000 2.607 89 T HA -0.184 4.165 4.350 -0.001 0.000 0.267 89 T C 1.697 176.208 174.700 -0.315 0.000 1.049 89 T CA 1.812 63.762 62.100 -0.250 0.000 1.162 89 T CB -0.550 68.170 68.868 -0.247 0.000 0.863 89 T HN 0.173 nan 8.240 nan 0.000 0.424 90 F N 0.399 120.154 119.950 -0.325 0.000 2.051 90 F HA 0.002 4.529 4.527 -0.001 0.000 0.296 90 F C 2.256 177.727 175.800 -0.547 0.000 1.122 90 F CA 0.724 58.389 58.000 -0.558 0.000 1.201 90 F CB -1.304 37.140 39.000 -0.927 0.000 0.978 90 F HN 0.215 nan 8.300 nan 0.000 0.472 91 Y N -0.529 119.743 120.300 -0.046 0.000 2.420 91 Y HA 0.010 4.559 4.550 -0.001 0.000 0.292 91 Y C 2.125 177.961 175.900 -0.107 0.000 1.119 91 Y CA 0.601 58.648 58.100 -0.089 0.000 1.229 91 Y CB -0.687 37.679 38.460 -0.156 0.000 1.026 91 Y HN 0.070 nan 8.280 nan 0.000 0.554 92 N N -0.445 118.197 118.700 -0.096 0.000 2.414 92 N HA -0.061 4.679 4.740 -0.001 0.000 0.189 92 N C 1.545 176.898 175.510 -0.262 0.000 1.039 92 N CA 0.736 53.651 53.050 -0.226 0.000 0.889 92 N CB -0.030 38.148 38.487 -0.516 0.000 1.085 92 N HN 0.240 nan 8.380 nan 0.000 0.442 93 E N 1.691 121.655 120.200 -0.393 0.000 2.001 93 E HA -0.016 4.333 4.350 -0.001 0.000 0.193 93 E C 2.282 178.831 176.600 -0.085 0.000 0.994 93 E CA 0.715 56.979 56.400 -0.227 0.000 0.815 93 E CB -0.517 29.060 29.700 -0.205 0.000 0.770 93 E HN 0.253 nan 8.360 nan 0.000 0.453 94 L N -0.074 121.103 121.223 -0.077 0.000 2.179 94 L HA 0.052 4.392 4.340 -0.001 0.000 0.208 94 L C 0.385 177.286 176.870 0.052 0.000 1.096 94 L CA 0.220 55.062 54.840 0.004 0.000 0.779 94 L CB -0.171 41.820 42.059 -0.113 0.000 0.922 94 L HN 0.121 nan 8.230 nan 0.000 0.443 95 R N 0.431 120.930 120.500 -0.002 0.000 3.084 95 R HA -0.111 4.229 4.340 -0.001 0.000 0.258 95 R C -1.079 175.249 176.300 0.045 0.000 0.914 95 R CA 0.523 56.643 56.100 0.034 0.000 0.646 95 R CB -1.858 28.471 30.300 0.048 0.000 1.330 95 R HN 0.315 nan 8.270 nan 0.000 0.465 96 V N -3.276 116.625 119.914 -0.021 0.000 3.178 96 V HA 0.897 5.016 4.120 -0.001 0.000 0.302 96 V C -0.413 175.614 176.094 -0.112 0.000 1.262 96 V CA -0.646 61.640 62.300 -0.022 0.000 1.030 96 V CB 2.440 34.161 31.823 -0.170 0.000 1.074 96 V HN 0.366 nan 8.190 nan 0.000 0.438 97 A N 3.542 126.368 122.820 0.009 0.000 2.269 97 A HA 0.774 5.094 4.320 -0.001 0.000 0.302 97 A C -1.048 176.443 177.584 -0.155 0.000 1.266 97 A CA -1.462 50.545 52.037 -0.051 0.000 0.894 97 A CB 0.499 19.534 19.000 0.059 0.000 1.147 97 A HN 0.823 nan 8.150 nan 0.000 0.537 98 P HA -0.273 nan 4.420 nan 0.000 0.216 98 P C 0.985 178.096 177.300 -0.316 0.000 1.153 98 P CA 1.649 64.333 63.100 -0.693 0.000 0.858 98 P CB 0.085 31.047 31.700 -1.231 0.000 0.789 99 E N 0.710 120.805 120.200 -0.175 0.000 2.510 99 E HA -0.177 4.172 4.350 -0.001 0.000 0.202 99 E C 0.793 177.316 176.600 -0.129 0.000 1.072 99 E CA 0.953 57.290 56.400 -0.105 0.000 0.883 99 E CB -0.604 29.076 29.700 -0.034 0.000 0.818 99 E HN 0.457 nan 8.360 nan 0.000 0.548 100 E N 0.111 120.216 120.200 -0.159 0.000 2.538 100 E HA 0.147 4.497 4.350 -0.001 0.000 0.207 100 E C -0.352 175.889 176.600 -0.598 0.000 1.002 100 E CA -0.097 56.118 56.400 -0.309 0.000 0.952 100 E CB 0.408 29.925 29.700 -0.305 0.000 1.031 100 E HN 0.304 nan 8.360 nan 0.000 0.476 101 H N 0.153 119.104 119.070 -0.199 0.000 2.947 101 H HA 0.264 4.820 4.556 -0.001 0.000 0.354 101 H C -2.760 172.391 175.328 -0.295 0.000 1.085 101 H CA -2.094 53.831 56.048 -0.205 0.000 1.253 101 H CB 1.996 31.662 29.762 -0.160 0.000 1.757 101 H HN -0.109 nan 8.280 nan 0.000 0.523 102 P HA 0.052 nan 4.420 nan 0.000 0.271 102 P C -0.412 176.681 177.300 -0.345 0.000 1.216 102 P CA -0.212 62.541 63.100 -0.578 0.000 0.771 102 P CB 0.931 31.910 31.700 -1.203 0.000 0.864 103 V N 4.670 124.445 119.914 -0.232 0.000 2.555 103 V HA 0.370 4.489 4.120 -0.001 0.000 0.302 103 V C -0.237 176.003 176.094 0.244 0.000 1.038 103 V CA -0.644 61.647 62.300 -0.015 0.000 0.887 103 V CB 1.727 33.491 31.823 -0.098 0.000 0.991 103 V HN 0.328 nan 8.190 nan 0.000 0.434 104 L N 6.665 128.058 121.223 0.284 0.000 2.298 104 L HA 0.627 4.967 4.340 -0.001 0.000 0.284 104 L C -0.690 176.249 176.870 0.115 0.000 1.013 104 L CA 0.237 55.258 54.840 0.302 0.000 0.824 104 L CB 0.900 43.081 42.059 0.204 0.000 1.221 104 L HN 0.516 nan 8.230 nan 0.000 0.418 105 L N 3.437 124.726 121.223 0.110 0.000 2.387 105 L HA 0.732 5.071 4.340 -0.001 0.000 0.266 105 L C 0.334 177.254 176.870 0.084 0.000 1.059 105 L CA -0.698 54.188 54.840 0.077 0.000 0.801 105 L CB 1.808 43.898 42.059 0.052 0.000 1.223 105 L HN 0.719 nan 8.230 nan 0.000 0.456 106 T N -1.643 112.966 114.554 0.091 0.000 2.863 106 T HA 0.584 4.933 4.350 -0.001 0.000 0.285 106 T C -0.770 173.979 174.700 0.082 0.000 1.009 106 T CA -0.748 61.389 62.100 0.062 0.000 0.989 106 T CB 2.321 71.211 68.868 0.037 0.000 1.004 106 T HN 0.745 nan 8.240 nan 0.000 0.455 107 E N 2.135 122.366 120.200 0.053 0.000 2.369 107 E HA 0.620 4.970 4.350 -0.001 0.000 0.270 107 E C -0.789 175.816 176.600 0.008 0.000 0.909 107 E CA -1.228 55.206 56.400 0.057 0.000 0.775 107 E CB 2.164 31.912 29.700 0.080 0.000 1.270 107 E HN 0.922 nan 8.360 nan 0.000 0.445 108 A N 2.623 125.445 122.820 0.003 0.000 2.425 108 A HA 0.440 4.759 4.320 -0.001 0.000 0.242 108 A C -2.269 175.229 177.584 -0.144 0.000 1.077 108 A CA -1.084 50.912 52.037 -0.069 0.000 0.781 108 A CB -0.427 18.571 19.000 -0.004 0.000 1.020 108 A HN 0.472 nan 8.150 nan 0.000 0.494 109 P HA 0.197 nan 4.420 nan 0.000 0.266 109 P C 0.282 177.470 177.300 -0.186 0.000 1.195 109 P CA 0.248 63.180 63.100 -0.281 0.000 0.768 109 P CB 0.230 31.669 31.700 -0.434 0.000 0.838 110 L N -1.199 119.975 121.223 -0.082 0.000 4.429 110 L HA -0.291 4.048 4.340 -0.001 0.000 0.422 110 L C 0.521 177.401 176.870 0.017 0.000 1.149 110 L CA 0.384 55.212 54.840 -0.020 0.000 0.972 110 L CB -2.251 39.807 42.059 -0.001 0.000 2.059 110 L HN 0.616 nan 8.230 nan 0.000 0.870 111 N N 0.843 119.555 118.700 0.020 0.000 2.483 111 N HA 0.354 5.093 4.740 -0.001 0.000 0.264 111 N C -2.167 173.399 175.510 0.092 0.000 1.197 111 N CA -1.153 51.936 53.050 0.065 0.000 0.927 111 N CB 0.665 39.199 38.487 0.078 0.000 1.065 111 N HN -0.087 nan 8.380 nan 0.000 0.461 112 P HA -0.154 nan 4.420 nan 0.000 0.267 112 P C 0.205 177.594 177.300 0.149 0.000 1.175 112 P CA 0.069 63.238 63.100 0.116 0.000 0.763 112 P CB 0.465 32.242 31.700 0.129 0.000 0.795 113 K N 2.295 122.779 120.400 0.140 0.000 2.280 113 K HA -0.098 4.221 4.320 -0.001 0.000 0.202 113 K C 1.725 178.479 176.600 0.256 0.000 1.047 113 K CA 1.636 58.059 56.287 0.227 0.000 0.942 113 K CB -0.966 31.578 32.500 0.073 0.000 0.739 113 K HN 0.473 nan 8.250 nan 0.000 0.457 114 A N 1.914 124.842 122.820 0.179 0.000 1.930 114 A HA -0.113 4.206 4.320 -0.001 0.000 0.215 114 A C 1.873 179.549 177.584 0.153 0.000 1.176 114 A CA 1.080 53.208 52.037 0.151 0.000 0.632 114 A CB -0.319 18.758 19.000 0.127 0.000 0.819 114 A HN 0.231 nan 8.150 nan 0.000 0.445 115 N N -0.042 118.810 118.700 0.254 0.000 2.120 115 N HA -0.140 4.599 4.740 -0.001 0.000 0.188 115 N C 1.749 177.435 175.510 0.293 0.000 1.024 115 N CA 1.327 54.638 53.050 0.435 0.000 0.852 115 N CB -0.480 38.307 38.487 0.499 0.000 1.003 115 N HN 0.537 nan 8.380 nan 0.000 0.424 116 R N 1.098 121.721 120.500 0.205 0.000 2.117 116 R HA -0.106 4.233 4.340 -0.001 0.000 0.243 116 R C 1.575 177.884 176.300 0.015 0.000 1.143 116 R CA 1.422 57.588 56.100 0.110 0.000 0.968 116 R CB 0.041 30.391 30.300 0.084 0.000 0.863 116 R HN 0.424 nan 8.270 nan 0.000 0.444 117 E N -0.310 119.891 120.200 0.002 0.000 2.107 117 E HA -0.146 4.203 4.350 -0.001 0.000 0.191 117 E C 1.904 178.467 176.600 -0.061 0.000 0.982 117 E CA 0.856 57.239 56.400 -0.028 0.000 0.809 117 E CB 0.098 29.808 29.700 0.017 0.000 0.756 117 E HN 0.294 nan 8.360 nan 0.000 0.459 118 K N 0.373 120.659 120.400 -0.190 0.000 2.148 118 K HA -0.025 4.294 4.320 -0.001 0.000 0.204 118 K C 2.158 178.594 176.600 -0.274 0.000 1.050 118 K CA 0.899 56.930 56.287 -0.426 0.000 0.942 118 K CB 0.002 31.818 32.500 -1.140 0.000 0.724 118 K HN 0.117 nan 8.250 nan 0.000 0.446 119 M N 0.108 119.673 119.600 -0.059 0.000 2.086 119 M HA -0.158 4.321 4.480 -0.001 0.000 0.261 119 M C 2.119 178.383 176.300 -0.060 0.000 1.067 119 M CA 1.671 57.059 55.300 0.147 0.000 1.116 119 M CB -0.550 32.208 32.600 0.262 0.000 1.348 119 M HN 0.115 nan 8.290 nan 0.000 0.407 120 T N -0.043 114.474 114.554 -0.062 0.000 2.674 120 T HA -0.239 4.110 4.350 -0.001 0.000 0.265 120 T C 1.719 176.336 174.700 -0.139 0.000 1.039 120 T CA 1.651 63.695 62.100 -0.094 0.000 1.150 120 T CB -0.411 68.488 68.868 0.052 0.000 0.864 120 T HN 0.463 nan 8.240 nan 0.000 0.427 121 Q N 0.468 120.249 119.800 -0.033 0.000 2.077 121 Q HA -0.128 4.211 4.340 -0.001 0.000 0.206 121 Q C 2.337 178.316 176.000 -0.035 0.000 0.989 121 Q CA 1.585 57.402 55.803 0.022 0.000 0.853 121 Q CB -0.370 28.418 28.738 0.083 0.000 0.907 121 Q HN 0.538 nan 8.270 nan 0.000 0.418 122 I N 0.203 120.752 120.570 -0.036 0.000 2.286 122 I HA -0.289 3.881 4.170 -0.001 0.000 0.248 122 I C 2.352 178.473 176.117 0.007 0.000 1.115 122 I CA 0.808 62.124 61.300 0.027 0.000 1.392 122 I CB -0.240 37.890 38.000 0.217 0.000 1.065 122 I HN 0.397 nan 8.210 nan 0.000 0.418 123 M N -0.489 119.036 119.600 -0.125 0.000 2.229 123 M HA -0.146 4.333 4.480 -0.001 0.000 0.264 123 M C 2.155 178.271 176.300 -0.308 0.000 1.063 123 M CA 1.893 57.060 55.300 -0.222 0.000 1.114 123 M CB -0.843 31.416 32.600 -0.567 0.000 1.387 123 M HN 0.149 nan 8.290 nan 0.000 0.420 124 F N 0.230 120.038 119.950 -0.237 0.000 2.317 124 F HA 0.012 4.539 4.527 -0.001 0.000 0.293 124 F C 2.262 177.995 175.800 -0.112 0.000 1.085 124 F CA 0.801 58.644 58.000 -0.261 0.000 1.390 124 F CB -0.335 38.263 39.000 -0.671 0.000 1.077 124 F HN 0.224 nan 8.300 nan 0.000 0.517 125 E N -1.132 119.123 120.200 0.091 0.000 2.307 125 E HA 0.001 4.350 4.350 -0.001 0.000 0.195 125 E C 1.646 178.237 176.600 -0.015 0.000 0.975 125 E CA 1.097 57.543 56.400 0.077 0.000 0.878 125 E CB -0.002 29.764 29.700 0.110 0.000 0.845 125 E HN 0.233 nan 8.360 nan 0.000 0.488 126 T N -0.022 114.465 114.554 -0.112 0.000 3.033 126 T HA 0.066 4.415 4.350 -0.001 0.000 0.248 126 T C 0.927 175.368 174.700 -0.430 0.000 1.040 126 T CA 0.513 62.422 62.100 -0.318 0.000 1.133 126 T CB 0.063 68.615 68.868 -0.525 0.000 0.895 126 T HN 0.032 nan 8.240 nan 0.000 0.465 127 F N 1.103 121.077 119.950 0.039 0.000 2.706 127 F HA 0.412 4.938 4.527 -0.001 0.000 0.308 127 F C 0.740 176.487 175.800 -0.090 0.000 1.095 127 F CA -0.800 57.188 58.000 -0.019 0.000 1.244 127 F CB -0.222 38.719 39.000 -0.099 0.000 1.063 127 F HN -0.040 nan 8.300 nan 0.000 0.582 128 N N 1.153 119.898 118.700 0.074 0.000 2.740 128 N HA -0.157 4.583 4.740 -0.001 0.000 0.248 128 N C -0.145 175.369 175.510 0.006 0.000 1.062 128 N CA 1.176 54.262 53.050 0.060 0.000 0.704 128 N CB -1.783 36.734 38.487 0.051 0.000 0.968 128 N HN 0.370 nan 8.380 nan 0.000 0.547 129 T N -1.492 113.010 114.554 -0.088 0.000 2.888 129 T HA 0.218 4.568 4.350 -0.001 0.000 0.301 129 T C -0.707 173.973 174.700 -0.032 0.000 1.001 129 T CA -1.118 60.866 62.100 -0.193 0.000 1.147 129 T CB 1.763 70.385 68.868 -0.410 0.000 0.931 129 T HN 0.017 nan 8.240 nan 0.000 0.541 130 P HA 0.150 nan 4.420 nan 0.000 0.226 130 P C 0.224 177.538 177.300 0.024 0.000 1.153 130 P CA 0.587 63.675 63.100 -0.019 0.000 0.777 130 P CB 0.086 31.717 31.700 -0.116 0.000 0.794 131 A N -0.923 121.867 122.820 -0.050 0.000 2.569 131 A HA 0.708 5.028 4.320 -0.001 0.000 0.292 131 A C -1.199 176.285 177.584 -0.166 0.000 1.032 131 A CA -0.549 51.473 52.037 -0.025 0.000 0.669 131 A CB 0.777 19.592 19.000 -0.308 0.000 1.290 131 A HN 0.108 nan 8.150 nan 0.000 0.422 132 M N -0.417 119.253 119.600 0.116 0.000 2.895 132 M HA 0.857 5.336 4.480 -0.001 0.000 0.271 132 M C -1.480 175.156 176.300 0.560 0.000 1.174 132 M CA -0.527 54.888 55.300 0.192 0.000 0.816 132 M CB 1.127 33.564 32.600 -0.272 0.000 1.647 132 M HN 1.580 nan 8.290 nan 0.000 0.506 133 Y N -0.166 120.340 120.300 0.343 0.000 2.521 133 Y HA 0.735 5.284 4.550 -0.001 0.000 0.332 133 Y C -2.132 173.850 175.900 0.136 0.000 1.121 133 Y CA -0.903 57.346 58.100 0.249 0.000 1.037 133 Y CB 1.985 40.618 38.460 0.288 0.000 1.330 133 Y HN 0.778 nan 8.280 nan 0.000 0.452 134 V N 5.241 124.987 119.914 -0.280 0.000 2.357 134 V HA 0.850 4.969 4.120 -0.001 0.000 0.284 134 V C -0.180 175.841 176.094 -0.122 0.000 1.018 134 V CA -0.242 61.987 62.300 -0.119 0.000 0.841 134 V CB 0.820 32.574 31.823 -0.116 0.000 0.991 134 V HN 0.847 nan 8.190 nan 0.000 0.437 135 A N 5.525 128.403 122.820 0.097 0.000 2.355 135 A HA 0.853 5.173 4.320 -0.001 0.000 0.324 135 A C -0.434 177.163 177.584 0.021 0.000 1.117 135 A CA -0.769 51.345 52.037 0.127 0.000 0.785 135 A CB 0.865 19.965 19.000 0.167 0.000 1.254 135 A HN 0.776 nan 8.150 nan 0.000 0.453 136 I N 2.327 122.888 120.570 -0.015 0.000 2.533 136 I HA -0.025 4.144 4.170 -0.001 0.000 0.284 136 I C 1.411 177.475 176.117 -0.089 0.000 1.109 136 I CA 0.069 61.335 61.300 -0.057 0.000 1.412 136 I CB 0.921 38.876 38.000 -0.077 0.000 1.396 136 I HN 0.903 nan 8.210 nan 0.000 0.543 137 Q N 5.017 124.777 119.800 -0.067 0.000 1.998 137 Q HA -0.279 4.061 4.340 -0.001 0.000 0.209 137 Q C 2.340 178.287 176.000 -0.088 0.000 1.002 137 Q CA 2.332 58.100 55.803 -0.059 0.000 0.858 137 Q CB -0.275 28.449 28.738 -0.024 0.000 0.932 137 Q HN 0.914 nan 8.270 nan 0.000 0.416 138 A N 0.397 123.163 122.820 -0.090 0.000 1.927 138 A HA -0.225 4.094 4.320 -0.001 0.000 0.220 138 A C 2.378 179.868 177.584 -0.156 0.000 1.185 138 A CA 1.995 53.978 52.037 -0.090 0.000 0.639 138 A CB -1.021 17.933 19.000 -0.076 0.000 0.820 138 A HN 0.260 nan 8.150 nan 0.000 0.451 139 V N -0.138 119.638 119.914 -0.231 0.000 2.490 139 V HA -0.232 3.887 4.120 -0.001 0.000 0.250 139 V C 2.473 178.170 176.094 -0.661 0.000 1.061 139 V CA 1.792 63.825 62.300 -0.445 0.000 1.064 139 V CB -0.734 30.812 31.823 -0.461 0.000 0.670 139 V HN 0.571 nan 8.190 nan 0.000 0.461 140 L N -0.288 120.699 121.223 -0.393 0.000 2.201 140 L HA -0.123 4.216 4.340 -0.001 0.000 0.212 140 L C 2.533 179.316 176.870 -0.144 0.000 1.105 140 L CA 1.322 56.001 54.840 -0.268 0.000 0.775 140 L CB -0.475 41.495 42.059 -0.147 0.000 0.913 140 L HN 0.303 nan 8.230 nan 0.000 0.440 141 S N -0.185 115.445 115.700 -0.118 0.000 2.387 141 S HA -0.109 4.360 4.470 -0.001 0.000 0.226 141 S C 1.807 176.392 174.600 -0.026 0.000 1.026 141 S CA 0.729 58.908 58.200 -0.036 0.000 0.972 141 S CB -0.148 63.041 63.200 -0.018 0.000 0.814 141 S HN 0.207 nan 8.310 nan 0.000 0.477 142 L N 0.975 122.146 121.223 -0.088 0.000 2.017 142 L HA -0.057 4.282 4.340 -0.001 0.000 0.208 142 L C 1.937 178.862 176.870 0.091 0.000 1.073 142 L CA 1.804 56.630 54.840 -0.024 0.000 0.745 142 L CB -0.887 41.127 42.059 -0.074 0.000 0.894 142 L HN 0.230 nan 8.230 nan 0.000 0.432 143 Y N -0.071 120.207 120.300 -0.037 0.000 2.207 143 Y HA -0.177 4.372 4.550 -0.001 0.000 0.287 143 Y C 2.593 178.468 175.900 -0.042 0.000 1.156 143 Y CA 0.712 58.779 58.100 -0.056 0.000 1.182 143 Y CB -1.604 36.796 38.460 -0.101 0.000 0.979 143 Y HN 0.311 nan 8.280 nan 0.000 0.521 144 A N -0.534 122.363 122.820 0.129 0.000 2.066 144 A HA -0.097 4.222 4.320 -0.001 0.000 0.218 144 A C 2.271 179.897 177.584 0.071 0.000 1.157 144 A CA 1.529 53.615 52.037 0.081 0.000 0.670 144 A CB -0.779 18.263 19.000 0.071 0.000 0.804 144 A HN 0.436 nan 8.150 nan 0.000 0.453 145 S N -2.289 113.454 115.700 0.071 0.000 2.575 145 S HA 0.396 4.866 4.470 -0.001 0.000 0.215 145 S C 1.313 175.948 174.600 0.058 0.000 0.966 145 S CA 0.986 59.223 58.200 0.061 0.000 0.911 145 S CB -0.118 63.116 63.200 0.056 0.000 0.780 145 S HN 1.831 nan 8.310 nan 0.000 0.514 146 G N 1.053 109.892 108.800 0.064 0.000 2.141 146 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.231 146 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.231 146 G C 0.004 174.936 174.900 0.052 0.000 0.984 146 G CA -0.103 45.025 45.100 0.047 0.000 0.660 146 G HN 0.635 nan 8.290 nan 0.000 0.525 147 R N -0.973 119.576 120.500 0.082 0.000 2.873 147 R HA 0.757 5.096 4.340 -0.001 0.000 0.264 147 R C 1.215 177.599 176.300 0.139 0.000 1.026 147 R CA -0.166 55.985 56.100 0.084 0.000 1.002 147 R CB 1.222 31.567 30.300 0.076 0.000 1.174 147 R HN 0.293 nan 8.270 nan 0.000 0.488 148 T N -3.904 110.715 114.554 0.108 0.000 2.975 148 T HA 0.163 4.512 4.350 -0.001 0.000 0.261 148 T C 0.288 175.047 174.700 0.099 0.000 0.984 148 T CA -0.024 62.167 62.100 0.152 0.000 0.911 148 T CB 0.582 69.493 68.868 0.072 0.000 1.127 148 T HN 0.395 nan 8.240 nan 0.000 0.514 149 T N 1.153 115.751 114.554 0.073 0.000 2.881 149 T HA 0.741 5.091 4.350 -0.001 0.000 0.290 149 T C -0.235 174.530 174.700 0.108 0.000 1.000 149 T CA -0.138 62.021 62.100 0.098 0.000 0.978 149 T CB 1.556 70.479 68.868 0.091 0.000 0.997 149 T HN 0.807 nan 8.240 nan 0.000 0.443 150 G N 1.603 110.470 108.800 0.112 0.000 2.350 150 G HA2 0.362 4.321 3.960 -0.001 0.000 0.304 150 G HA3 0.362 4.321 3.960 -0.001 0.000 0.304 150 G C -2.001 172.927 174.900 0.046 0.000 1.421 150 G CA -0.960 44.186 45.100 0.076 0.000 0.934 150 G HN 0.849 nan 8.290 nan 0.000 0.632 151 I N 0.757 121.341 120.570 0.023 0.000 2.377 151 I HA 0.672 4.842 4.170 -0.001 0.000 0.293 151 I C -0.316 175.810 176.117 0.014 0.000 0.987 151 I CA -1.022 60.280 61.300 0.004 0.000 1.185 151 I CB 1.406 39.387 38.000 -0.031 0.000 1.341 151 I HN 0.346 nan 8.210 nan 0.000 0.455 152 V N 7.782 127.702 119.914 0.010 0.000 2.547 152 V HA 0.352 4.471 4.120 -0.001 0.000 0.299 152 V C -0.410 175.699 176.094 0.026 0.000 1.040 152 V CA -0.723 61.586 62.300 0.016 0.000 0.913 152 V CB 1.741 33.563 31.823 -0.001 0.000 0.992 152 V HN 0.562 nan 8.190 nan 0.000 0.449 153 L N 3.932 125.176 121.223 0.033 0.000 2.324 153 L HA 0.625 4.964 4.340 -0.001 0.000 0.274 153 L C -0.758 176.135 176.870 0.038 0.000 1.012 153 L CA 0.051 54.913 54.840 0.036 0.000 0.859 153 L CB 1.096 43.176 42.059 0.035 0.000 1.224 153 L HN 0.663 nan 8.230 nan 0.000 0.429 154 D N 2.596 123.027 120.400 0.052 0.000 2.233 154 D HA 0.474 5.113 4.640 -0.001 0.000 0.240 154 D C -1.202 175.130 176.300 0.053 0.000 1.074 154 D CA 0.169 54.201 54.000 0.053 0.000 0.838 154 D CB 1.673 42.513 40.800 0.067 0.000 1.124 154 D HN 0.415 nan 8.370 nan 0.000 0.475 155 S N 2.494 118.212 115.700 0.030 0.000 2.779 155 S HA 0.700 5.170 4.470 -0.001 0.000 0.293 155 S C 0.156 174.762 174.600 0.009 0.000 1.150 155 S CA -0.425 57.784 58.200 0.015 0.000 1.057 155 S CB 0.692 63.896 63.200 0.007 0.000 1.021 155 S HN 0.525 nan 8.310 nan 0.000 0.485 156 G N 2.373 111.178 108.800 0.008 0.000 3.227 156 G HA2 0.253 4.212 3.960 -0.001 0.000 0.171 156 G HA3 0.253 4.212 3.960 -0.001 0.000 0.171 156 G C 0.142 175.031 174.900 -0.019 0.000 1.463 156 G CA 0.040 45.136 45.100 -0.007 0.000 1.016 156 G HN 0.628 nan 8.290 nan 0.000 0.594 157 D N -1.841 118.541 120.400 -0.031 0.000 2.389 157 D HA 0.212 4.852 4.640 -0.001 0.000 0.206 157 D C 1.593 177.855 176.300 -0.063 0.000 1.055 157 D CA 0.969 54.942 54.000 -0.044 0.000 0.856 157 D CB 0.257 41.026 40.800 -0.052 0.000 0.957 157 D HN 0.418 nan 8.370 nan 0.000 0.509 158 G N -0.221 108.541 108.800 -0.064 0.000 4.000 158 G HA2 0.417 4.377 3.960 -0.001 0.000 0.260 158 G HA3 0.417 4.377 3.960 -0.001 0.000 0.260 158 G C -0.620 174.272 174.900 -0.013 0.000 1.047 158 G CA 0.170 45.200 45.100 -0.116 0.000 0.860 158 G HN 0.222 nan 8.290 nan 0.000 0.464 159 V N -0.253 119.671 119.914 0.017 0.000 3.088 159 V HA 0.636 4.756 4.120 -0.001 0.000 0.272 159 V C -1.782 174.274 176.094 -0.064 0.000 1.611 159 V CA -0.506 61.801 62.300 0.011 0.000 0.990 159 V CB 1.838 33.691 31.823 0.050 0.000 1.234 159 V HN 0.147 nan 8.190 nan 0.000 0.453 160 S N 3.419 119.011 115.700 -0.180 0.000 2.536 160 S HA 0.890 5.360 4.470 -0.001 0.000 0.298 160 S C -1.367 173.040 174.600 -0.321 0.000 1.083 160 S CA -0.477 57.633 58.200 -0.149 0.000 0.995 160 S CB 1.680 64.821 63.200 -0.098 0.000 1.058 160 S HN 0.905 nan 8.310 nan 0.000 0.488 161 H N 0.200 119.265 119.070 -0.007 0.000 2.894 161 H HA 0.496 5.051 4.556 -0.001 0.000 0.367 161 H C -0.664 174.656 175.328 -0.014 0.000 1.144 161 H CA -0.720 55.322 56.048 -0.011 0.000 1.180 161 H CB 1.671 31.429 29.762 -0.007 0.000 1.758 161 H HN 0.590 nan 8.280 nan 0.000 0.541 162 T N 0.500 115.121 114.554 0.112 0.000 2.758 162 T HA 0.548 4.897 4.350 -0.001 0.000 0.285 162 T C -0.583 174.147 174.700 0.049 0.000 0.981 162 T CA -0.832 61.300 62.100 0.052 0.000 0.965 162 T CB 0.720 69.599 68.868 0.018 0.000 0.927 162 T HN 0.241 nan 8.240 nan 0.000 0.448 163 V N 5.239 125.169 119.914 0.026 0.000 2.325 163 V HA 0.378 4.497 4.120 -0.001 0.000 0.280 163 V C -2.576 173.515 176.094 -0.004 0.000 1.016 163 V CA -2.107 60.196 62.300 0.004 0.000 0.818 163 V CB 1.203 33.015 31.823 -0.018 0.000 1.019 163 V HN 0.725 nan 8.190 nan 0.000 0.434 164 P HA 0.455 nan 4.420 nan 0.000 0.276 164 P C -0.654 176.666 177.300 0.033 0.000 1.230 164 P CA 0.090 63.190 63.100 0.001 0.000 0.776 164 P CB 0.766 32.454 31.700 -0.020 0.000 0.888 165 I N 3.077 123.686 120.570 0.065 0.000 2.647 165 I HA 0.420 4.589 4.170 -0.001 0.000 0.295 165 I C -1.137 175.109 176.117 0.214 0.000 1.078 165 I CA -0.909 60.457 61.300 0.109 0.000 1.048 165 I CB 2.213 40.243 38.000 0.049 0.000 1.239 165 I HN 0.273 nan 8.210 nan 0.000 0.421 166 Y N 4.678 125.031 120.300 0.089 0.000 2.322 166 Y HA 0.272 4.821 4.550 -0.001 0.000 0.324 166 Y C -0.062 175.933 175.900 0.158 0.000 1.027 166 Y CA -0.937 57.215 58.100 0.087 0.000 1.179 166 Y CB 1.056 39.538 38.460 0.037 0.000 1.136 166 Y HN 0.740 nan 8.280 nan 0.000 0.449 167 E N 3.891 123.922 120.200 -0.282 0.000 2.476 167 E HA -0.262 4.087 4.350 -0.001 0.000 0.251 167 E C 1.031 177.749 176.600 0.196 0.000 1.130 167 E CA 0.889 57.196 56.400 -0.156 0.000 0.736 167 E CB -1.472 28.033 29.700 -0.325 0.000 1.298 167 E HN 1.314 nan 8.360 nan 0.000 0.400 168 G N -1.054 107.865 108.800 0.197 0.000 2.176 168 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.253 168 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.253 168 G C -0.212 174.749 174.900 0.103 0.000 0.979 168 G CA 0.533 45.759 45.100 0.209 0.000 0.641 168 G HN 0.279 nan 8.290 nan 0.000 0.530 169 Y N 1.074 121.411 120.300 0.063 0.000 2.341 169 Y HA 0.726 5.275 4.550 -0.001 0.000 0.337 169 Y C 0.683 176.606 175.900 0.038 0.000 1.014 169 Y CA -0.844 57.289 58.100 0.054 0.000 1.111 169 Y CB 1.626 40.123 38.460 0.062 0.000 1.194 169 Y HN 0.449 nan 8.280 nan 0.000 0.462 170 A N 3.814 126.717 122.820 0.138 0.000 2.371 170 A HA 0.531 4.851 4.320 -0.001 0.000 0.257 170 A C -0.473 177.151 177.584 0.067 0.000 1.089 170 A CA -0.576 51.499 52.037 0.064 0.000 0.794 170 A CB 0.084 19.083 19.000 -0.001 0.000 1.029 170 A HN 0.844 nan 8.150 nan 0.000 0.488 171 L N 3.800 125.045 121.223 0.036 0.000 2.352 171 L HA 0.211 4.550 4.340 -0.001 0.000 0.272 171 L C -1.687 175.154 176.870 -0.048 0.000 1.109 171 L CA -1.541 53.301 54.840 0.003 0.000 0.952 171 L CB 0.914 42.983 42.059 0.016 0.000 1.314 171 L HN 0.558 nan 8.230 nan 0.000 0.427 172 P HA -0.248 nan 4.420 nan 0.000 0.219 172 P C 1.209 178.431 177.300 -0.131 0.000 1.158 172 P CA 1.555 64.554 63.100 -0.169 0.000 0.895 172 P CB 0.054 31.584 31.700 -0.284 0.000 0.792 173 H N -1.847 117.224 119.070 0.001 0.000 2.546 173 H HA 0.215 4.770 4.556 -0.001 0.000 0.277 173 H C 1.589 176.907 175.328 -0.017 0.000 1.004 173 H CA 1.228 57.271 56.048 -0.008 0.000 1.231 173 H CB -0.400 29.354 29.762 -0.014 0.000 1.382 173 H HN 0.158 nan 8.280 nan 0.000 0.580 174 A N 0.469 123.331 122.820 0.070 0.000 2.390 174 A HA 0.221 4.540 4.320 -0.001 0.000 0.232 174 A C 0.941 178.530 177.584 0.008 0.000 1.233 174 A CA -0.349 51.701 52.037 0.022 0.000 0.907 174 A CB 0.164 19.161 19.000 -0.006 0.000 0.967 174 A HN 0.097 nan 8.150 nan 0.000 0.512 175 I N 1.541 122.121 120.570 0.016 0.000 2.556 175 I HA 0.154 4.324 4.170 -0.001 0.000 0.284 175 I C -0.406 175.742 176.117 0.053 0.000 1.114 175 I CA 0.438 61.754 61.300 0.026 0.000 1.418 175 I CB 0.736 38.741 38.000 0.008 0.000 1.394 175 I HN 0.155 nan 8.210 nan 0.000 0.552 176 L N 6.833 128.097 121.223 0.067 0.000 2.342 176 L HA 0.588 4.927 4.340 -0.001 0.000 0.271 176 L C -0.119 176.803 176.870 0.087 0.000 1.008 176 L CA -0.824 54.050 54.840 0.056 0.000 0.818 176 L CB 2.095 44.159 42.059 0.008 0.000 1.296 176 L HN 0.566 nan 8.230 nan 0.000 0.427 177 R N 2.739 123.248 120.500 0.014 0.000 2.393 177 R HA 0.560 4.900 4.340 -0.001 0.000 0.315 177 R C -1.743 174.459 176.300 -0.164 0.000 0.952 177 R CA -0.701 55.314 56.100 -0.141 0.000 0.842 177 R CB 1.549 31.800 30.300 -0.083 0.000 1.163 177 R HN 0.437 nan 8.270 nan 0.000 0.450 178 L N 4.638 125.733 121.223 -0.212 0.000 2.353 178 L HA 0.385 4.724 4.340 -0.001 0.000 0.270 178 L C -1.139 175.639 176.870 -0.154 0.000 1.003 178 L CA -0.314 54.436 54.840 -0.149 0.000 0.862 178 L CB 1.537 43.529 42.059 -0.113 0.000 1.221 178 L HN 0.592 nan 8.230 nan 0.000 0.430 179 D N 6.085 126.398 120.400 -0.145 0.000 2.662 179 D HA 0.195 4.835 4.640 -0.001 0.000 0.228 179 D C -0.610 175.678 176.300 -0.020 0.000 1.093 179 D CA 0.865 54.808 54.000 -0.095 0.000 1.075 179 D CB -0.180 40.481 40.800 -0.232 0.000 1.122 179 D HN 0.475 nan 8.370 nan 0.000 0.475 180 L N 0.731 121.937 121.223 -0.029 0.000 2.680 180 L HA 0.553 4.893 4.340 -0.001 0.000 0.260 180 L C -1.204 175.649 176.870 -0.028 0.000 0.975 180 L CA -0.266 54.557 54.840 -0.028 0.000 0.920 180 L CB 0.866 42.891 42.059 -0.056 0.000 1.234 180 L HN 0.193 nan 8.230 nan 0.000 0.429 181 A N 2.566 125.380 122.820 -0.011 0.000 2.686 181 A HA 0.738 5.058 4.320 -0.001 0.000 0.263 181 A C 1.035 178.626 177.584 0.011 0.000 1.264 181 A CA 0.130 52.164 52.037 -0.005 0.000 0.799 181 A CB 0.400 19.394 19.000 -0.011 0.000 1.363 181 A HN 0.728 nan 8.150 nan 0.000 0.507 182 G N -0.574 108.236 108.800 0.016 0.000 2.479 182 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.220 182 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.220 182 G C 1.429 176.332 174.900 0.005 0.000 1.115 182 G CA 1.230 46.347 45.100 0.029 0.000 0.757 182 G HN 0.462 nan 8.290 nan 0.000 0.560 183 R N 0.890 121.376 120.500 -0.024 0.000 2.062 183 R HA -0.032 4.308 4.340 -0.001 0.000 0.229 183 R C 2.039 178.329 176.300 -0.018 0.000 1.128 183 R CA 1.284 57.360 56.100 -0.041 0.000 0.960 183 R CB -0.726 29.522 30.300 -0.085 0.000 0.855 183 R HN 0.230 nan 8.270 nan 0.000 0.432 184 D N 0.880 121.273 120.400 -0.011 0.000 2.123 184 D HA -0.167 4.473 4.640 -0.001 0.000 0.196 184 D C 2.014 178.343 176.300 0.049 0.000 0.992 184 D CA 1.005 55.008 54.000 0.005 0.000 0.833 184 D CB -0.119 40.674 40.800 -0.012 0.000 0.954 184 D HN 0.240 nan 8.370 nan 0.000 0.455 185 L N 0.560 121.817 121.223 0.056 0.000 2.141 185 L HA -0.131 4.208 4.340 -0.001 0.000 0.209 185 L C 2.479 179.399 176.870 0.083 0.000 1.094 185 L CA 1.018 55.920 54.840 0.103 0.000 0.763 185 L CB -0.635 41.495 42.059 0.118 0.000 0.908 185 L HN 0.021 nan 8.230 nan 0.000 0.437 186 T N -0.923 113.653 114.554 0.036 0.000 2.777 186 T HA -0.139 4.210 4.350 -0.001 0.000 0.266 186 T C 1.423 176.118 174.700 -0.008 0.000 1.040 186 T CA 1.345 63.439 62.100 -0.010 0.000 1.141 186 T CB -0.156 68.693 68.868 -0.031 0.000 0.868 186 T HN 0.301 nan 8.240 nan 0.000 0.444 187 D N 0.157 120.572 120.400 0.024 0.000 2.144 187 D HA -0.057 4.582 4.640 -0.001 0.000 0.200 187 D C 1.696 178.055 176.300 0.097 0.000 0.978 187 D CA 0.764 54.789 54.000 0.042 0.000 0.833 187 D CB -0.398 40.425 40.800 0.039 0.000 0.961 187 D HN 0.337 nan 8.370 nan 0.000 0.470 188 Y N 1.490 121.769 120.300 -0.034 0.000 2.181 188 Y HA -0.089 4.460 4.550 -0.001 0.000 0.288 188 Y C 2.114 177.984 175.900 -0.050 0.000 1.146 188 Y CA 0.869 58.947 58.100 -0.036 0.000 1.164 188 Y CB -0.595 37.838 38.460 -0.046 0.000 0.982 188 Y HN -0.057 nan 8.280 nan 0.000 0.515 189 L N -0.635 120.498 121.223 -0.149 0.000 2.131 189 L HA -0.270 4.069 4.340 -0.001 0.000 0.210 189 L C 2.240 178.999 176.870 -0.186 0.000 1.092 189 L CA 1.653 56.337 54.840 -0.260 0.000 0.759 189 L CB -0.266 41.674 42.059 -0.199 0.000 0.903 189 L HN 0.358 nan 8.230 nan 0.000 0.435 190 M N -0.727 118.815 119.600 -0.096 0.000 2.086 190 M HA -0.257 4.222 4.480 -0.001 0.000 0.261 190 M C 2.301 178.633 176.300 0.054 0.000 1.067 190 M CA 1.661 56.962 55.300 0.002 0.000 1.116 190 M CB -0.416 32.207 32.600 0.040 0.000 1.348 190 M HN 0.095 nan 8.290 nan 0.000 0.407 191 K N 1.442 121.853 120.400 0.018 0.000 2.063 191 K HA -0.183 4.136 4.320 -0.001 0.000 0.208 191 K C 1.729 178.318 176.600 -0.018 0.000 1.048 191 K CA 1.770 58.077 56.287 0.033 0.000 0.928 191 K CB -0.357 32.200 32.500 0.095 0.000 0.713 191 K HN 0.566 nan 8.250 nan 0.000 0.442 192 I N -1.829 118.652 120.570 -0.149 0.000 2.761 192 I HA -0.107 4.063 4.170 -0.001 0.000 0.261 192 I C 1.864 177.942 176.117 -0.064 0.000 1.198 192 I CA 0.667 61.866 61.300 -0.170 0.000 1.482 192 I CB -0.146 37.618 38.000 -0.393 0.000 1.100 192 I HN -0.000 nan 8.210 nan 0.000 0.445 193 L N 0.941 122.176 121.223 0.019 0.000 2.240 193 L HA -0.048 4.292 4.340 -0.001 0.000 0.211 193 L C 2.564 179.589 176.870 0.258 0.000 1.106 193 L CA 1.146 56.111 54.840 0.208 0.000 0.793 193 L CB -0.532 41.716 42.059 0.315 0.000 0.927 193 L HN 0.273 nan 8.230 nan 0.000 0.446 194 T N -0.659 114.003 114.554 0.181 0.000 2.701 194 T HA -0.176 4.174 4.350 -0.001 0.000 0.263 194 T C 1.659 176.373 174.700 0.022 0.000 1.040 194 T CA 1.218 63.381 62.100 0.104 0.000 1.147 194 T CB -0.119 68.799 68.868 0.084 0.000 0.865 194 T HN 0.332 nan 8.240 nan 0.000 0.426 195 E N 0.595 120.802 120.200 0.013 0.000 2.160 195 E HA -0.175 4.174 4.350 -0.001 0.000 0.195 195 E C 2.300 178.871 176.600 -0.047 0.000 0.991 195 E CA 0.798 57.190 56.400 -0.013 0.000 0.810 195 E CB -0.095 29.602 29.700 -0.006 0.000 0.742 195 E HN 0.129 nan 8.360 nan 0.000 0.466 196 R N -0.268 120.198 120.500 -0.057 0.000 2.237 196 R HA -0.072 4.268 4.340 -0.001 0.000 0.219 196 R C 1.187 177.336 176.300 -0.253 0.000 1.080 196 R CA 1.562 57.587 56.100 -0.125 0.000 0.995 196 R CB 0.026 30.270 30.300 -0.092 0.000 0.875 196 R HN 0.235 nan 8.270 nan 0.000 0.462 197 G N -3.228 105.430 108.800 -0.237 0.000 2.318 197 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.172 197 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.172 197 G C -0.375 174.343 174.900 -0.302 0.000 1.002 197 G CA -0.128 44.796 45.100 -0.293 0.000 0.697 197 G HN 0.172 nan 8.290 nan 0.000 0.483 198 Y N 0.787 121.049 120.300 -0.063 0.000 2.453 198 Y HA 0.791 5.340 4.550 -0.001 0.000 0.344 198 Y C 0.954 176.699 175.900 -0.259 0.000 1.323 198 Y CA -0.743 57.249 58.100 -0.179 0.000 1.526 198 Y CB 1.258 39.632 38.460 -0.143 0.000 1.603 198 Y HN 0.117 nan 8.280 nan 0.000 0.563 199 S N 0.544 116.039 115.700 -0.342 0.000 2.673 199 S HA 0.548 5.018 4.470 -0.001 0.000 0.256 199 S C -2.024 172.262 174.600 -0.524 0.000 1.141 199 S CA -0.453 57.570 58.200 -0.296 0.000 1.109 199 S CB -0.675 62.417 63.200 -0.179 0.000 1.101 199 S HN 0.374 nan 8.310 nan 0.000 0.471 200 F N 3.101 123.072 119.950 0.035 0.000 2.513 200 F HA 0.388 4.915 4.527 -0.001 0.000 0.358 200 F C 1.272 177.074 175.800 0.003 0.000 1.118 200 F CA -0.630 57.374 58.000 0.007 0.000 1.037 200 F CB 1.911 40.903 39.000 -0.014 0.000 1.276 200 F HN 0.587 nan 8.300 nan 0.000 0.446 201 T N -3.553 111.084 114.554 0.138 0.000 3.028 201 T HA 0.113 4.462 4.350 -0.001 0.000 0.262 201 T C 0.753 175.492 174.700 0.064 0.000 0.916 201 T CA 0.382 62.532 62.100 0.085 0.000 0.873 201 T CB -0.051 68.845 68.868 0.047 0.000 1.232 201 T HN 0.416 nan 8.240 nan 0.000 0.529 202 T N 1.125 115.720 114.554 0.069 0.000 2.816 202 T HA 0.377 4.726 4.350 -0.001 0.000 0.282 202 T C 1.744 176.474 174.700 0.049 0.000 0.993 202 T CA 0.396 62.526 62.100 0.050 0.000 0.994 202 T CB 1.202 70.096 68.868 0.043 0.000 1.025 202 T HN 0.249 nan 8.240 nan 0.000 0.529 203 T N -1.306 113.269 114.554 0.035 0.000 2.821 203 T HA -0.075 4.274 4.350 -0.001 0.000 0.267 203 T C 1.561 176.282 174.700 0.034 0.000 1.046 203 T CA 1.258 63.377 62.100 0.031 0.000 1.139 203 T CB -0.622 68.263 68.868 0.030 0.000 0.871 203 T HN 0.765 nan 8.240 nan 0.000 0.454 204 E N 1.136 121.359 120.200 0.039 0.000 2.150 204 E HA -0.073 4.276 4.350 -0.001 0.000 0.193 204 E C 2.319 178.954 176.600 0.058 0.000 0.985 204 E CA 1.047 57.472 56.400 0.042 0.000 0.814 204 E CB -0.045 29.679 29.700 0.041 0.000 0.752 204 E HN 0.688 nan 8.360 nan 0.000 0.466 205 E N 0.354 120.603 120.200 0.083 0.000 2.170 205 E HA -0.090 4.260 4.350 -0.001 0.000 0.191 205 E C 2.038 178.670 176.600 0.053 0.000 0.981 205 E CA 0.169 56.650 56.400 0.134 0.000 0.830 205 E CB 0.070 29.919 29.700 0.249 0.000 0.775 205 E HN 0.058 nan 8.360 nan 0.000 0.470 206 R N 1.276 121.795 120.500 0.032 0.000 2.105 206 R HA -0.180 4.160 4.340 -0.001 0.000 0.239 206 R C 1.852 178.128 176.300 -0.040 0.000 1.135 206 R CA 1.290 57.381 56.100 -0.014 0.000 0.967 206 R CB 0.075 30.372 30.300 -0.005 0.000 0.861 206 R HN 0.031 nan 8.270 nan 0.000 0.442 207 E N 0.519 120.712 120.200 -0.012 0.000 2.153 207 E HA -0.185 4.164 4.350 -0.001 0.000 0.194 207 E C 1.977 178.559 176.600 -0.031 0.000 0.988 207 E CA 1.226 57.619 56.400 -0.012 0.000 0.811 207 E CB -0.066 29.642 29.700 0.013 0.000 0.746 207 E HN 0.516 nan 8.360 nan 0.000 0.466 208 I N 0.065 120.613 120.570 -0.037 0.000 2.333 208 I HA -0.174 3.995 4.170 -0.001 0.000 0.246 208 I C 2.275 178.247 176.117 -0.243 0.000 1.106 208 I CA 0.430 61.693 61.300 -0.061 0.000 1.411 208 I CB -0.046 37.961 38.000 0.012 0.000 1.082 208 I HN -0.092 nan 8.210 nan 0.000 0.420 209 V N 0.939 120.656 119.914 -0.328 0.000 2.626 209 V HA -0.229 3.890 4.120 -0.001 0.000 0.252 209 V C 2.565 178.481 176.094 -0.296 0.000 1.067 209 V CA 1.572 63.599 62.300 -0.454 0.000 1.081 209 V CB -0.818 30.739 31.823 -0.443 0.000 0.686 209 V HN 0.400 nan 8.190 nan 0.000 0.468 210 R N 0.236 120.625 120.500 -0.185 0.000 2.096 210 R HA -0.213 4.126 4.340 -0.001 0.000 0.235 210 R C 2.075 178.295 176.300 -0.133 0.000 1.127 210 R CA 2.072 58.096 56.100 -0.126 0.000 0.968 210 R CB -0.283 29.970 30.300 -0.079 0.000 0.861 210 R HN 0.587 nan 8.270 nan 0.000 0.440 211 D N 0.025 120.343 120.400 -0.137 0.000 2.117 211 D HA -0.097 4.542 4.640 -0.001 0.000 0.198 211 D C 1.868 178.053 176.300 -0.191 0.000 0.982 211 D CA 1.102 55.046 54.000 -0.094 0.000 0.828 211 D CB 0.059 40.868 40.800 0.014 0.000 0.967 211 D HN 0.257 nan 8.370 nan 0.000 0.464 212 I N 0.419 120.723 120.570 -0.443 0.000 2.099 212 I HA -0.273 3.896 4.170 -0.001 0.000 0.239 212 I C 2.542 178.494 176.117 -0.276 0.000 1.066 212 I CA 1.192 62.123 61.300 -0.614 0.000 1.324 212 I CB -0.420 37.101 38.000 -0.798 0.000 1.037 212 I HN 0.059 nan 8.210 nan 0.000 0.401 213 K N 1.180 121.453 120.400 -0.213 0.000 2.089 213 K HA -0.265 4.055 4.320 -0.001 0.000 0.210 213 K C 1.904 178.481 176.600 -0.038 0.000 1.048 213 K CA 2.005 58.247 56.287 -0.075 0.000 0.926 213 K CB -0.080 32.397 32.500 -0.039 0.000 0.714 213 K HN 0.369 nan 8.250 nan 0.000 0.448 214 E N -0.497 119.647 120.200 -0.093 0.000 2.208 214 E HA -0.090 4.260 4.350 -0.001 0.000 0.193 214 E C 1.614 178.178 176.600 -0.060 0.000 0.988 214 E CA 0.758 57.092 56.400 -0.110 0.000 0.828 214 E CB 0.327 29.964 29.700 -0.105 0.000 0.763 214 E HN 0.187 nan 8.360 nan 0.000 0.478 215 K N -0.376 120.011 120.400 -0.022 0.000 2.348 215 K HA 0.151 4.471 4.320 -0.001 0.000 0.194 215 K C 1.637 178.270 176.600 0.055 0.000 1.052 215 K CA 0.386 56.689 56.287 0.026 0.000 1.004 215 K CB 0.706 33.253 32.500 0.078 0.000 0.873 215 K HN 0.151 nan 8.250 nan 0.000 0.523 216 L N -0.136 121.116 121.223 0.048 0.000 2.749 216 L HA 0.213 4.552 4.340 -0.001 0.000 0.242 216 L C 0.606 177.583 176.870 0.179 0.000 1.103 216 L CA -0.254 54.642 54.840 0.095 0.000 0.906 216 L CB 0.520 42.611 42.059 0.053 0.000 1.228 216 L HN -0.095 nan 8.230 nan 0.000 0.517 217 C N 0.685 120.092 119.300 0.179 0.000 2.604 217 C HA 0.404 4.863 4.460 -0.001 0.000 0.396 217 C C 0.030 175.296 174.990 0.460 0.000 1.282 217 C CA -0.343 58.835 59.018 0.267 0.000 2.292 217 C CB -0.204 27.718 27.740 0.302 0.000 2.633 217 C HN 0.406 nan 8.230 nan 0.000 0.620 218 Y N -1.260 119.189 120.300 0.248 0.000 2.689 218 Y HA 0.689 5.238 4.550 -0.001 0.000 0.333 218 Y C -1.315 174.685 175.900 0.166 0.000 1.208 218 Y CA -1.303 56.944 58.100 0.245 0.000 1.055 218 Y CB 0.465 39.029 38.460 0.174 0.000 1.304 218 Y HN 0.270 nan 8.280 nan 0.000 0.455 219 V N 2.672 122.717 119.914 0.218 0.000 2.394 219 V HA 0.741 4.860 4.120 -0.001 0.000 0.282 219 V C 0.325 176.495 176.094 0.126 0.000 1.031 219 V CA -0.306 62.035 62.300 0.068 0.000 0.881 219 V CB 0.837 32.748 31.823 0.146 0.000 0.982 219 V HN 1.025 nan 8.190 nan 0.000 0.451 220 A N 4.136 126.934 122.820 -0.036 0.000 2.388 220 A HA 0.451 4.770 4.320 -0.001 0.000 0.257 220 A C 0.864 178.406 177.584 -0.071 0.000 1.095 220 A CA -0.286 51.727 52.037 -0.040 0.000 0.791 220 A CB 0.418 19.219 19.000 -0.332 0.000 1.029 220 A HN 0.879 nan 8.150 nan 0.000 0.489 221 L N 0.662 121.855 121.223 -0.050 0.000 2.141 221 L HA 0.058 4.398 4.340 -0.001 0.000 0.209 221 L C 0.347 177.146 176.870 -0.118 0.000 1.094 221 L CA 2.209 56.999 54.840 -0.083 0.000 0.763 221 L CB -0.187 41.842 42.059 -0.050 0.000 0.908 221 L HN 0.799 nan 8.230 nan 0.000 0.437 222 D N -2.287 118.044 120.400 -0.114 0.000 2.575 222 D HA 0.094 4.733 4.640 -0.001 0.000 0.250 222 D C 0.607 176.847 176.300 -0.100 0.000 1.279 222 D CA -0.547 53.398 54.000 -0.092 0.000 0.925 222 D CB 0.596 41.345 40.800 -0.085 0.000 1.261 222 D HN 0.002 nan 8.370 nan 0.000 0.567 223 F N 3.495 123.341 119.950 -0.174 0.000 2.011 223 F HA -0.148 4.378 4.527 -0.001 0.000 0.296 223 F C 1.977 177.705 175.800 -0.121 0.000 1.144 223 F CA 2.347 60.262 58.000 -0.141 0.000 1.185 223 F CB -0.196 38.796 39.000 -0.014 0.000 0.961 223 F HN 0.620 nan 8.300 nan 0.000 0.485 224 E N -0.491 119.596 120.200 -0.187 0.000 2.070 224 E HA -0.369 3.980 4.350 -0.001 0.000 0.197 224 E C 2.265 178.711 176.600 -0.257 0.000 1.004 224 E CA 1.616 57.859 56.400 -0.261 0.000 0.805 224 E CB -0.381 29.287 29.700 -0.053 0.000 0.744 224 E HN 0.479 nan 8.360 nan 0.000 0.451 225 Q N 0.913 120.599 119.800 -0.190 0.000 2.096 225 Q HA -0.228 4.111 4.340 -0.001 0.000 0.204 225 Q C 1.828 177.686 176.000 -0.237 0.000 0.982 225 Q CA 2.130 57.832 55.803 -0.168 0.000 0.850 225 Q CB -0.300 28.364 28.738 -0.124 0.000 0.901 225 Q HN 0.213 nan 8.270 nan 0.000 0.422 226 E N -0.862 119.102 120.200 -0.392 0.000 2.077 226 E HA -0.128 4.221 4.350 -0.001 0.000 0.193 226 E C 1.774 178.111 176.600 -0.438 0.000 0.989 226 E CA 1.482 57.526 56.400 -0.594 0.000 0.800 226 E CB -0.152 28.794 29.700 -1.257 0.000 0.746 226 E HN 0.362 nan 8.360 nan 0.000 0.452 227 M N -0.340 119.009 119.600 -0.418 0.000 2.117 227 M HA -0.101 4.379 4.480 -0.001 0.000 0.262 227 M C 2.263 178.521 176.300 -0.071 0.000 1.065 227 M CA 1.576 56.805 55.300 -0.120 0.000 1.114 227 M CB -1.034 31.342 32.600 -0.372 0.000 1.361 227 M HN 0.217 nan 8.290 nan 0.000 0.408 228 A N -0.351 122.398 122.820 -0.118 0.000 1.930 228 A HA -0.115 4.205 4.320 -0.001 0.000 0.217 228 A C 2.272 179.834 177.584 -0.037 0.000 1.175 228 A CA 2.067 54.064 52.037 -0.066 0.000 0.627 228 A CB -0.971 17.986 19.000 -0.071 0.000 0.815 228 A HN 0.478 nan 8.150 nan 0.000 0.443 229 T N 0.176 114.704 114.554 -0.044 0.000 2.777 229 T HA 0.048 4.397 4.350 -0.001 0.000 0.266 229 T C 2.154 176.871 174.700 0.028 0.000 1.040 229 T CA 1.350 63.441 62.100 -0.013 0.000 1.141 229 T CB -0.331 68.523 68.868 -0.023 0.000 0.868 229 T HN 0.561 nan 8.240 nan 0.000 0.444 230 A N 1.019 123.881 122.820 0.070 0.000 2.066 230 A HA 0.351 4.671 4.320 -0.001 0.000 0.218 230 A C 2.443 180.061 177.584 0.057 0.000 1.157 230 A CA 1.396 53.499 52.037 0.109 0.000 0.670 230 A CB -0.638 18.498 19.000 0.226 0.000 0.804 230 A HN 0.486 nan 8.150 nan 0.000 0.453 231 A N -0.191 122.648 122.820 0.033 0.000 2.072 231 A HA 0.129 4.448 4.320 -0.001 0.000 0.216 231 A C 2.153 179.742 177.584 0.009 0.000 1.156 231 A CA 1.626 53.671 52.037 0.014 0.000 0.701 231 A CB -0.321 18.681 19.000 0.003 0.000 0.816 231 A HN 0.871 nan 8.150 nan 0.000 0.458 232 S N -2.620 113.085 115.700 0.009 0.000 2.540 232 S HA 0.397 4.867 4.470 -0.001 0.000 0.222 232 S C 0.518 175.124 174.600 0.009 0.000 1.008 232 S CA 0.376 58.579 58.200 0.005 0.000 0.939 232 S CB 0.071 63.270 63.200 -0.001 0.000 0.865 232 S HN 0.260 nan 8.310 nan 0.000 0.499 233 S N 0.515 116.225 115.700 0.016 0.000 2.697 233 S HA 0.643 5.113 4.470 -0.001 0.000 0.289 233 S C 0.294 174.912 174.600 0.030 0.000 1.149 233 S CA 0.014 58.226 58.200 0.019 0.000 0.850 233 S CB 1.805 65.016 63.200 0.017 0.000 1.151 233 S HN 0.390 nan 8.310 nan 0.000 0.491 234 S N 0.129 115.847 115.700 0.029 0.000 2.603 234 S HA 0.079 4.548 4.470 -0.001 0.000 0.232 234 S C 1.601 176.227 174.600 0.043 0.000 1.016 234 S CA 0.610 58.832 58.200 0.037 0.000 0.976 234 S CB -0.129 63.089 63.200 0.029 0.000 0.921 234 S HN 0.764 nan 8.310 nan 0.000 0.516 235 S N 2.537 118.259 115.700 0.037 0.000 2.420 235 S HA -0.006 4.464 4.470 -0.001 0.000 0.237 235 S C 1.477 176.107 174.600 0.049 0.000 1.023 235 S CA 0.904 59.124 58.200 0.033 0.000 0.991 235 S CB -0.891 62.321 63.200 0.020 0.000 0.792 235 S HN 0.611 nan 8.310 nan 0.000 0.488 236 L N 0.741 122.015 121.223 0.085 0.000 2.592 236 L HA 0.315 4.655 4.340 -0.001 0.000 0.227 236 L C 0.484 177.439 176.870 0.140 0.000 1.127 236 L CA 0.051 54.974 54.840 0.138 0.000 0.884 236 L CB -0.328 41.881 42.059 0.250 0.000 1.065 236 L HN 0.309 nan 8.230 nan 0.000 0.457 237 E N 1.085 121.342 120.200 0.095 0.000 2.331 237 E HA 0.312 4.661 4.350 -0.001 0.000 0.272 237 E C -0.343 176.303 176.600 0.076 0.000 1.036 237 E CA -0.274 56.177 56.400 0.085 0.000 0.864 237 E CB 1.137 30.879 29.700 0.069 0.000 1.035 237 E HN -0.062 nan 8.360 nan 0.000 0.408 238 K N 0.994 121.443 120.400 0.082 0.000 2.443 238 K HA 0.506 4.825 4.320 -0.001 0.000 0.251 238 K C -0.810 175.842 176.600 0.087 0.000 0.972 238 K CA -0.821 55.513 56.287 0.078 0.000 0.833 238 K CB 2.231 34.783 32.500 0.087 0.000 1.317 238 K HN 0.320 nan 8.250 nan 0.000 0.441 239 S N 0.520 116.270 115.700 0.084 0.000 2.593 239 S HA 0.549 5.019 4.470 -0.001 0.000 0.297 239 S C -1.408 173.272 174.600 0.133 0.000 1.112 239 S CA -0.595 57.660 58.200 0.093 0.000 1.043 239 S CB 0.858 64.092 63.200 0.056 0.000 1.054 239 S HN 0.489 nan 8.310 nan 0.000 0.516 240 Y N 1.454 121.743 120.300 -0.018 0.000 2.421 240 Y HA 0.447 4.996 4.550 -0.001 0.000 0.339 240 Y C -0.645 175.235 175.900 -0.033 0.000 0.996 240 Y CA -0.669 57.411 58.100 -0.034 0.000 1.046 240 Y CB 1.292 39.713 38.460 -0.065 0.000 1.226 240 Y HN 0.702 nan 8.280 nan 0.000 0.445 241 E N 6.204 126.067 120.200 -0.561 0.000 2.151 241 E HA 0.451 4.801 4.350 -0.001 0.000 0.275 241 E C -1.292 175.058 176.600 -0.416 0.000 0.936 241 E CA -0.584 55.605 56.400 -0.351 0.000 0.777 241 E CB 0.936 30.488 29.700 -0.247 0.000 1.108 241 E HN 0.769 nan 8.360 nan 0.000 0.401 242 L N 3.698 124.840 121.223 -0.134 0.000 2.453 242 L HA 0.194 4.533 4.340 -0.001 0.000 0.261 242 L C 1.974 178.811 176.870 -0.054 0.000 1.179 242 L CA 0.266 55.089 54.840 -0.028 0.000 0.813 242 L CB 0.546 42.641 42.059 0.060 0.000 1.110 242 L HN 0.778 nan 8.230 nan 0.000 0.466 243 K N 1.279 121.668 120.400 -0.018 0.000 2.152 243 K HA -0.198 4.121 4.320 -0.001 0.000 0.206 243 K C 1.291 177.882 176.600 -0.015 0.000 1.048 243 K CA 1.825 58.100 56.287 -0.021 0.000 0.933 243 K CB -0.941 31.561 32.500 0.002 0.000 0.721 243 K HN 0.905 nan 8.250 nan 0.000 0.447 244 D N -1.824 118.575 120.400 -0.001 0.000 2.378 244 D HA 0.127 4.766 4.640 -0.001 0.000 0.227 244 D C 1.268 177.564 176.300 -0.008 0.000 1.012 244 D CA 1.165 55.165 54.000 0.000 0.000 0.905 244 D CB -0.300 40.506 40.800 0.010 0.000 0.895 244 D HN 0.685 nan 8.370 nan 0.000 0.532 245 G N -0.062 108.726 108.800 -0.021 0.000 2.284 245 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.230 245 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.230 245 G C 0.174 175.060 174.900 -0.022 0.000 1.021 245 G CA 0.182 45.266 45.100 -0.026 0.000 0.619 245 G HN 0.616 nan 8.290 nan 0.000 0.510 246 Q N 0.998 120.793 119.800 -0.007 0.000 2.311 246 Q HA 0.442 4.781 4.340 -0.001 0.000 0.272 246 Q C -0.001 175.999 176.000 -0.000 0.000 1.012 246 Q CA -0.044 55.762 55.803 0.005 0.000 0.891 246 Q CB 0.829 29.579 28.738 0.020 0.000 1.201 246 Q HN 0.277 nan 8.270 nan 0.000 0.391 247 V N 6.749 126.669 119.914 0.010 0.000 2.465 247 V HA 0.366 4.485 4.120 -0.001 0.000 0.279 247 V C 0.203 176.327 176.094 0.049 0.000 1.045 247 V CA -0.368 61.941 62.300 0.014 0.000 0.938 247 V CB 0.938 32.771 31.823 0.016 0.000 0.986 247 V HN 0.694 nan 8.190 nan 0.000 0.467 248 I N 1.725 122.326 120.570 0.050 0.000 2.608 248 I HA 0.724 4.893 4.170 -0.001 0.000 0.295 248 I C -0.328 175.846 176.117 0.094 0.000 1.049 248 I CA -0.354 60.966 61.300 0.032 0.000 1.063 248 I CB 2.407 40.236 38.000 -0.286 0.000 1.248 248 I HN 0.539 nan 8.210 nan 0.000 0.424 249 T N 6.309 120.982 114.554 0.198 0.000 2.867 249 T HA 0.606 4.955 4.350 -0.001 0.000 0.282 249 T C -0.743 174.069 174.700 0.187 0.000 1.000 249 T CA -0.588 61.613 62.100 0.168 0.000 1.042 249 T CB 1.087 70.043 68.868 0.146 0.000 0.973 249 T HN 0.646 nan 8.240 nan 0.000 0.465 250 I N 4.160 124.796 120.570 0.110 0.000 2.468 250 I HA 0.622 4.791 4.170 -0.001 0.000 0.285 250 I C 0.532 176.671 176.117 0.037 0.000 1.039 250 I CA -0.424 60.917 61.300 0.068 0.000 1.074 250 I CB 1.039 39.038 38.000 -0.000 0.000 1.228 250 I HN 0.822 nan 8.210 nan 0.000 0.436 251 G N 4.905 113.710 108.800 0.007 0.000 2.756 251 G HA2 -0.043 3.917 3.960 -0.001 0.000 0.203 251 G HA3 -0.043 3.917 3.960 -0.001 0.000 0.203 251 G C 0.787 175.609 174.900 -0.130 0.000 2.015 251 G CA 0.530 45.629 45.100 -0.003 0.000 0.835 251 G HN 0.687 nan 8.290 nan 0.000 0.648 252 N N 1.089 119.641 118.700 -0.247 0.000 2.519 252 N HA -0.021 4.718 4.740 -0.001 0.000 0.186 252 N C 1.426 176.373 175.510 -0.939 0.000 1.062 252 N CA 1.348 53.935 53.050 -0.772 0.000 0.910 252 N CB -0.202 37.987 38.487 -0.497 0.000 0.958 252 N HN 0.397 nan 8.380 nan 0.000 0.445 253 E N 0.532 120.441 120.200 -0.484 0.000 2.204 253 E HA -0.014 4.335 4.350 -0.001 0.000 0.194 253 E C 1.828 178.174 176.600 -0.423 0.000 0.989 253 E CA 0.639 56.788 56.400 -0.418 0.000 0.824 253 E CB -0.063 29.485 29.700 -0.252 0.000 0.756 253 E HN 0.446 nan 8.360 nan 0.000 0.477 254 R N -0.152 120.123 120.500 -0.376 0.000 2.080 254 R HA -0.162 4.178 4.340 -0.001 0.000 0.236 254 R C 2.167 178.244 176.300 -0.373 0.000 1.137 254 R CA 1.962 57.928 56.100 -0.223 0.000 0.943 254 R CB -0.518 29.808 30.300 0.042 0.000 0.846 254 R HN 0.386 nan 8.270 nan 0.000 0.431 255 F N -0.692 118.984 119.950 -0.457 0.000 2.619 255 F HA 0.291 4.817 4.527 -0.001 0.000 0.293 255 F C 1.855 177.495 175.800 -0.267 0.000 1.119 255 F CA -0.145 57.509 58.000 -0.577 0.000 1.445 255 F CB -0.348 38.184 39.000 -0.779 0.000 1.119 255 F HN -0.290 nan 8.300 nan 0.000 0.573 256 R N 0.147 120.344 120.500 -0.506 0.000 2.152 256 R HA -0.127 4.213 4.340 -0.001 0.000 0.232 256 R C 2.367 178.532 176.300 -0.224 0.000 1.117 256 R CA 1.292 57.240 56.100 -0.253 0.000 0.981 256 R CB -0.950 29.116 30.300 -0.390 0.000 0.870 256 R HN 0.589 nan 8.270 nan 0.000 0.451 257 C N 1.493 120.631 119.300 -0.270 0.000 2.473 257 C HA 0.051 4.511 4.460 -0.001 0.000 0.279 257 C C -0.543 174.404 174.990 -0.072 0.000 1.250 257 C CA 0.477 59.402 59.018 -0.155 0.000 1.713 257 C CB -0.890 26.733 27.740 -0.195 0.000 2.066 257 C HN 0.284 nan 8.230 nan 0.000 0.474 258 P HA -0.033 nan 4.420 nan 0.000 0.237 258 P C 0.963 178.170 177.300 -0.154 0.000 1.178 258 P CA 1.313 64.146 63.100 -0.445 0.000 0.766 258 P CB -0.264 30.753 31.700 -1.137 0.000 0.876 259 E N 1.378 121.538 120.200 -0.067 0.000 2.268 259 E HA -0.078 4.271 4.350 -0.001 0.000 0.195 259 E C 1.989 178.628 176.600 0.065 0.000 0.995 259 E CA 0.965 57.376 56.400 0.018 0.000 0.836 259 E CB -1.077 28.524 29.700 -0.165 0.000 0.763 259 E HN 0.125 nan 8.360 nan 0.000 0.491 260 A N 0.040 122.858 122.820 -0.003 0.000 2.178 260 A HA -0.082 4.238 4.320 -0.001 0.000 0.218 260 A C 1.999 179.568 177.584 -0.025 0.000 1.157 260 A CA 0.752 52.790 52.037 0.001 0.000 0.689 260 A CB -0.491 18.417 19.000 -0.154 0.000 0.787 260 A HN 0.350 nan 8.150 nan 0.000 0.465 261 L N -2.443 118.742 121.223 -0.063 0.000 2.179 261 L HA -0.036 4.303 4.340 -0.001 0.000 0.208 261 L C 1.904 178.600 176.870 -0.289 0.000 1.096 261 L CA 0.980 55.689 54.840 -0.218 0.000 0.779 261 L CB -0.250 41.587 42.059 -0.370 0.000 0.922 261 L HN 0.453 nan 8.230 nan 0.000 0.443 262 F N -1.272 118.670 119.950 -0.012 0.000 2.698 262 F HA 0.076 4.603 4.527 -0.001 0.000 0.295 262 F C 1.111 176.936 175.800 0.042 0.000 1.124 262 F CA 0.005 58.001 58.000 -0.007 0.000 1.426 262 F CB 0.280 39.168 39.000 -0.185 0.000 1.120 262 F HN -0.003 nan 8.300 nan 0.000 0.583 263 Q N 0.173 120.079 119.800 0.177 0.000 3.255 263 Q HA 0.322 4.662 4.340 -0.001 0.000 0.231 263 Q C -2.420 173.608 176.000 0.046 0.000 0.935 263 Q CA -2.096 53.760 55.803 0.088 0.000 0.714 263 Q CB 1.196 29.972 28.738 0.063 0.000 1.345 263 Q HN -0.096 nan 8.270 nan 0.000 0.463 264 P HA -0.057 nan 4.420 nan 0.000 0.225 264 P C 0.578 177.821 177.300 -0.096 0.000 1.148 264 P CA 0.937 64.002 63.100 -0.057 0.000 0.779 264 P CB 0.453 32.117 31.700 -0.059 0.000 0.780 265 S N -1.705 113.910 115.700 -0.142 0.000 2.507 265 S HA -0.041 4.429 4.470 -0.001 0.000 0.235 265 S C 1.274 175.735 174.600 -0.232 0.000 0.988 265 S CA 0.710 58.793 58.200 -0.195 0.000 0.944 265 S CB -1.096 61.959 63.200 -0.242 0.000 0.762 265 S HN 0.206 nan 8.310 nan 0.000 0.526 266 F N 0.901 120.734 119.950 -0.195 0.000 2.502 266 F HA 0.138 4.664 4.527 -0.001 0.000 0.298 266 F C 1.289 176.871 175.800 -0.363 0.000 1.111 266 F CA 0.669 58.521 58.000 -0.246 0.000 1.445 266 F CB 0.023 38.833 39.000 -0.317 0.000 1.081 266 F HN 0.156 nan 8.300 nan 0.000 0.558 267 L N -0.877 120.240 121.223 -0.177 0.000 2.910 267 L HA 0.375 4.714 4.340 -0.001 0.000 0.252 267 L C 1.383 178.192 176.870 -0.102 0.000 1.195 267 L CA 0.219 54.939 54.840 -0.200 0.000 1.003 267 L CB -0.218 41.701 42.059 -0.233 0.000 1.328 267 L HN 0.194 nan 8.230 nan 0.000 0.540 268 G N 0.855 109.603 108.800 -0.087 0.000 2.179 268 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.257 268 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.257 268 G C 0.187 175.047 174.900 -0.067 0.000 1.010 268 G CA 0.298 45.358 45.100 -0.067 0.000 0.736 268 G HN 0.324 nan 8.290 nan 0.000 0.513 269 M N -0.514 119.039 119.600 -0.079 0.000 2.318 269 M HA 0.396 4.875 4.480 -0.001 0.000 0.347 269 M C 0.986 177.244 176.300 -0.070 0.000 1.175 269 M CA -0.724 54.534 55.300 -0.070 0.000 1.075 269 M CB 1.293 33.850 32.600 -0.072 0.000 1.614 269 M HN -0.060 nan 8.290 nan 0.000 0.456 270 E N 1.193 121.357 120.200 -0.059 0.000 2.340 270 E HA 0.158 4.507 4.350 -0.001 0.000 0.194 270 E C 0.509 177.079 176.600 -0.050 0.000 0.996 270 E CA 0.116 56.483 56.400 -0.055 0.000 0.869 270 E CB 0.088 29.760 29.700 -0.046 0.000 0.835 270 E HN 0.801 nan 8.360 nan 0.000 0.493 271 A N 1.580 124.369 122.820 -0.052 0.000 2.586 271 A HA -0.006 4.313 4.320 -0.001 0.000 0.231 271 A C 0.941 178.500 177.584 -0.043 0.000 1.055 271 A CA 0.141 52.148 52.037 -0.050 0.000 0.756 271 A CB -0.313 18.652 19.000 -0.060 0.000 0.988 271 A HN 0.400 nan 8.150 nan 0.000 0.509 272 C N 1.509 120.786 119.300 -0.039 0.000 2.520 272 C HA 0.728 5.187 4.460 -0.001 0.000 0.376 272 C C 1.274 176.249 174.990 -0.024 0.000 1.268 272 C CA -0.656 58.343 59.018 -0.030 0.000 2.414 272 C CB -0.468 27.245 27.740 -0.046 0.000 2.521 272 C HN 1.285 nan 8.230 nan 0.000 0.618 273 G N 0.355 109.178 108.800 0.038 0.000 2.785 273 G HA2 0.262 4.221 3.960 -0.001 0.000 0.256 273 G HA3 0.262 4.221 3.960 -0.001 0.000 0.256 273 G C 0.790 175.703 174.900 0.022 0.000 1.248 273 G CA -0.003 45.161 45.100 0.106 0.000 0.914 273 G HN 1.222 nan 8.290 nan 0.000 0.580 274 I N -2.014 118.539 120.570 -0.028 0.000 2.353 274 I HA -0.121 4.049 4.170 -0.001 0.000 0.248 274 I C 2.329 178.472 176.117 0.043 0.000 1.119 274 I CA 1.717 62.970 61.300 -0.078 0.000 1.417 274 I CB -0.627 37.233 38.000 -0.234 0.000 1.078 274 I HN 0.648 nan 8.210 nan 0.000 0.421 275 H N 1.484 120.543 119.070 -0.018 0.000 2.357 275 H HA -0.131 4.424 4.556 -0.001 0.000 0.301 275 H C 1.795 177.208 175.328 0.141 0.000 1.082 275 H CA 1.929 58.060 56.048 0.139 0.000 1.342 275 H CB -0.878 29.063 29.762 0.299 0.000 1.389 275 H HN 0.572 nan 8.280 nan 0.000 0.511 276 E N 0.576 120.350 120.200 -0.711 0.000 2.208 276 E HA -0.071 4.279 4.350 -0.001 0.000 0.193 276 E C 1.507 178.060 176.600 -0.078 0.000 0.988 276 E CA 1.071 57.224 56.400 -0.412 0.000 0.828 276 E CB 0.240 29.631 29.700 -0.516 0.000 0.763 276 E HN 0.494 nan 8.360 nan 0.000 0.478 277 T N -0.354 114.157 114.554 -0.073 0.000 2.942 277 T HA -0.063 4.286 4.350 -0.001 0.000 0.265 277 T C 1.728 176.425 174.700 -0.005 0.000 1.062 277 T CA 1.354 63.435 62.100 -0.031 0.000 1.139 277 T CB -0.123 68.720 68.868 -0.041 0.000 0.883 277 T HN 0.178 nan 8.240 nan 0.000 0.468 278 T N 1.073 115.641 114.554 0.024 0.000 2.737 278 T HA -0.074 4.276 4.350 -0.001 0.000 0.265 278 T C 1.626 176.343 174.700 0.028 0.000 1.038 278 T CA 0.973 63.092 62.100 0.032 0.000 1.144 278 T CB -0.475 68.438 68.868 0.076 0.000 0.866 278 T HN 0.450 nan 8.240 nan 0.000 0.434 279 Y N 2.437 122.720 120.300 -0.028 0.000 2.181 279 Y HA -0.139 4.410 4.550 -0.001 0.000 0.288 279 Y C 1.971 177.852 175.900 -0.033 0.000 1.146 279 Y CA 1.270 59.364 58.100 -0.009 0.000 1.164 279 Y CB -0.757 37.720 38.460 0.029 0.000 0.982 279 Y HN 0.273 nan 8.280 nan 0.000 0.515 280 N N -0.962 117.677 118.700 -0.102 0.000 2.244 280 N HA -0.160 4.580 4.740 -0.001 0.000 0.183 280 N C 1.856 177.257 175.510 -0.181 0.000 1.016 280 N CA 1.082 54.028 53.050 -0.174 0.000 0.866 280 N CB -0.144 38.315 38.487 -0.046 0.000 0.980 280 N HN 0.214 nan 8.380 nan 0.000 0.430 281 S N 0.887 116.509 115.700 -0.131 0.000 2.371 281 S HA 0.024 4.494 4.470 -0.001 0.000 0.224 281 S C 1.957 176.462 174.600 -0.158 0.000 1.029 281 S CA 0.548 58.683 58.200 -0.108 0.000 0.978 281 S CB -0.084 63.078 63.200 -0.064 0.000 0.833 281 S HN 0.235 nan 8.310 nan 0.000 0.466 282 I N 1.617 122.051 120.570 -0.227 0.000 2.163 282 I HA -0.233 3.937 4.170 -0.001 0.000 0.243 282 I C 2.213 178.167 176.117 -0.271 0.000 1.085 282 I CA 1.078 62.203 61.300 -0.291 0.000 1.347 282 I CB -0.303 37.415 38.000 -0.470 0.000 1.044 282 I HN 0.300 nan 8.210 nan 0.000 0.408 283 M N 0.189 119.583 119.600 -0.344 0.000 2.279 283 M HA -0.163 4.317 4.480 -0.001 0.000 0.264 283 M C 1.840 178.041 176.300 -0.166 0.000 1.062 283 M CA 1.511 56.646 55.300 -0.276 0.000 1.099 283 M CB -1.045 31.323 32.600 -0.387 0.000 1.394 283 M HN 0.180 nan 8.290 nan 0.000 0.426 284 K N -0.568 119.746 120.400 -0.144 0.000 2.525 284 K HA 0.045 4.364 4.320 -0.001 0.000 0.192 284 K C 0.298 176.857 176.600 -0.068 0.000 1.029 284 K CA -0.070 56.166 56.287 -0.085 0.000 1.029 284 K CB -0.081 32.384 32.500 -0.057 0.000 0.814 284 K HN 0.295 nan 8.250 nan 0.000 0.503 285 C N 1.007 120.250 119.300 -0.095 0.000 2.349 285 C HA 0.178 4.637 4.460 -0.001 0.000 0.361 285 C C 0.394 175.328 174.990 -0.093 0.000 1.189 285 C CA -1.392 57.572 59.018 -0.091 0.000 2.155 285 C CB 1.142 28.812 27.740 -0.116 0.000 2.336 285 C HN 0.405 nan 8.230 nan 0.000 0.540 286 D N 1.036 121.375 120.400 -0.102 0.000 2.472 286 D HA -0.060 4.580 4.640 -0.001 0.000 0.248 286 D C 1.070 177.312 176.300 -0.098 0.000 1.174 286 D CA 0.380 54.320 54.000 -0.099 0.000 0.883 286 D CB 0.892 41.616 40.800 -0.127 0.000 1.149 286 D HN 0.404 nan 8.370 nan 0.000 0.488 287 V N 3.723 123.598 119.914 -0.063 0.000 2.636 287 V HA -0.277 3.843 4.120 -0.001 0.000 0.258 287 V C 1.459 177.530 176.094 -0.038 0.000 1.092 287 V CA 2.448 64.725 62.300 -0.038 0.000 1.110 287 V CB -0.374 31.439 31.823 -0.017 0.000 0.685 287 V HN 0.603 nan 8.190 nan 0.000 0.481 288 D N -0.944 119.416 120.400 -0.067 0.000 2.349 288 D HA 0.023 4.663 4.640 -0.001 0.000 0.224 288 D C 1.450 177.689 176.300 -0.102 0.000 1.029 288 D CA 1.094 55.055 54.000 -0.066 0.000 0.879 288 D CB -0.019 40.740 40.800 -0.068 0.000 0.906 288 D HN 0.757 nan 8.370 nan 0.000 0.528 289 I N -4.409 116.071 120.570 -0.150 0.000 4.338 289 I HA 0.288 4.458 4.170 -0.001 0.000 0.329 289 I C 1.389 177.453 176.117 -0.089 0.000 1.378 289 I CA -0.467 60.719 61.300 -0.190 0.000 1.170 289 I CB 0.262 37.966 38.000 -0.493 0.000 1.206 289 I HN -0.246 nan 8.210 nan 0.000 0.432 290 R N 1.853 122.317 120.500 -0.060 0.000 2.091 290 R HA -0.115 4.225 4.340 -0.001 0.000 0.238 290 R C 1.879 178.225 176.300 0.078 0.000 1.136 290 R CA 1.633 57.701 56.100 -0.054 0.000 0.959 290 R CB -0.313 29.987 30.300 -0.000 0.000 0.856 290 R HN 0.241 nan 8.270 nan 0.000 0.437 291 K N 0.643 121.145 120.400 0.169 0.000 2.063 291 K HA -0.136 4.183 4.320 -0.001 0.000 0.208 291 K C 1.567 178.273 176.600 0.177 0.000 1.048 291 K CA 1.625 58.053 56.287 0.236 0.000 0.928 291 K CB -0.165 32.422 32.500 0.145 0.000 0.713 291 K HN 0.113 nan 8.250 nan 0.000 0.442 292 D N 0.177 120.645 120.400 0.114 0.000 2.144 292 D HA -0.144 4.496 4.640 -0.001 0.000 0.199 292 D C 1.773 178.132 176.300 0.098 0.000 0.984 292 D CA 1.013 55.084 54.000 0.119 0.000 0.834 292 D CB -0.072 40.820 40.800 0.154 0.000 0.955 292 D HN 0.172 nan 8.370 nan 0.000 0.465 293 L N -0.623 120.622 121.223 0.038 0.000 2.044 293 L HA -0.149 4.190 4.340 -0.001 0.000 0.205 293 L C 2.415 179.282 176.870 -0.005 0.000 1.075 293 L CA 0.818 55.642 54.840 -0.026 0.000 0.747 293 L CB -0.595 41.374 42.059 -0.150 0.000 0.903 293 L HN -0.000 nan 8.230 nan 0.000 0.435 294 Y N 0.614 120.951 120.300 0.061 0.000 2.165 294 Y HA -0.220 4.329 4.550 -0.001 0.000 0.286 294 Y C 2.622 178.562 175.900 0.067 0.000 1.155 294 Y CA 1.272 59.415 58.100 0.070 0.000 1.164 294 Y CB -0.650 37.852 38.460 0.070 0.000 0.978 294 Y HN 0.121 nan 8.280 nan 0.000 0.513 295 A N -0.808 122.149 122.820 0.228 0.000 2.235 295 A HA 0.003 4.322 4.320 -0.001 0.000 0.208 295 A C 0.738 178.392 177.584 0.116 0.000 1.172 295 A CA 0.653 52.780 52.037 0.150 0.000 0.786 295 A CB -0.329 18.745 19.000 0.124 0.000 0.804 295 A HN 0.413 nan 8.150 nan 0.000 0.479 296 N N 0.467 119.233 118.700 0.109 0.000 2.672 296 N HA 0.085 4.824 4.740 -0.001 0.000 0.295 296 N C -1.214 174.339 175.510 0.072 0.000 1.924 296 N CA 0.017 53.118 53.050 0.085 0.000 0.851 296 N CB 1.041 39.577 38.487 0.082 0.000 1.281 296 N HN 0.030 nan 8.380 nan 0.000 0.494 297 T N 0.907 115.511 114.554 0.082 0.000 2.747 297 T HA 0.262 4.611 4.350 -0.001 0.000 0.301 297 T C 0.518 175.260 174.700 0.070 0.000 0.952 297 T CA -0.130 62.014 62.100 0.073 0.000 0.983 297 T CB 1.359 70.287 68.868 0.100 0.000 0.930 297 T HN -0.127 nan 8.240 nan 0.000 0.494 298 V N 5.726 125.673 119.914 0.056 0.000 2.394 298 V HA 0.364 4.484 4.120 -0.001 0.000 0.282 298 V C 0.260 176.384 176.094 0.050 0.000 1.031 298 V CA -0.874 61.457 62.300 0.052 0.000 0.881 298 V CB 1.351 33.199 31.823 0.042 0.000 0.982 298 V HN 0.751 nan 8.190 nan 0.000 0.451 299 L N 4.297 125.553 121.223 0.055 0.000 2.290 299 L HA 0.532 4.871 4.340 -0.001 0.000 0.284 299 L C 0.349 177.243 176.870 0.039 0.000 1.078 299 L CA 0.425 55.296 54.840 0.053 0.000 0.815 299 L CB 1.457 43.555 42.059 0.066 0.000 1.162 299 L HN 0.729 nan 8.230 nan 0.000 0.435 300 S N 2.194 117.913 115.700 0.032 0.000 2.541 300 S HA 0.909 5.378 4.470 -0.001 0.000 0.280 300 S C -0.436 174.173 174.600 0.014 0.000 1.112 300 S CA 0.193 58.407 58.200 0.023 0.000 0.925 300 S CB 1.813 65.027 63.200 0.023 0.000 1.067 300 S HN 1.058 nan 8.310 nan 0.000 0.479 301 G N 1.904 110.701 108.800 -0.005 0.000 2.570 301 G HA2 0.193 4.152 3.960 -0.001 0.000 0.686 301 G HA3 0.193 4.152 3.960 -0.001 0.000 0.686 301 G C 0.619 175.477 174.900 -0.069 0.000 1.257 301 G CA -0.050 45.034 45.100 -0.026 0.000 0.846 301 G HN 1.440 nan 8.290 nan 0.000 0.627 302 G N -1.020 107.719 108.800 -0.102 0.000 2.408 302 G HA2 0.075 4.034 3.960 -0.001 0.000 0.217 302 G HA3 0.075 4.034 3.960 -0.001 0.000 0.217 302 G C 1.794 176.607 174.900 -0.145 0.000 1.150 302 G CA 2.349 47.356 45.100 -0.154 0.000 0.776 302 G HN 1.265 nan 8.290 nan 0.000 0.542 303 T N 0.969 115.484 114.554 -0.064 0.000 2.929 303 T HA -0.098 4.251 4.350 -0.001 0.000 0.271 303 T C 2.405 177.160 174.700 0.092 0.000 1.085 303 T CA 1.698 63.811 62.100 0.022 0.000 1.125 303 T CB -0.340 68.579 68.868 0.085 0.000 0.874 303 T HN 0.546 nan 8.240 nan 0.000 0.494 304 T N -0.505 114.071 114.554 0.037 0.000 3.324 304 T HA 0.243 4.592 4.350 -0.001 0.000 0.250 304 T C 1.339 176.065 174.700 0.043 0.000 1.059 304 T CA -0.090 62.060 62.100 0.083 0.000 0.951 304 T CB -0.315 68.586 68.868 0.055 0.000 1.030 304 T HN 0.151 nan 8.240 nan 0.000 0.576 305 M N 0.227 119.780 119.600 -0.079 0.000 2.428 305 M HA 0.253 4.733 4.480 -0.001 0.000 0.239 305 M C -0.444 175.799 176.300 -0.093 0.000 1.121 305 M CA -0.140 55.091 55.300 -0.115 0.000 1.019 305 M CB -0.335 32.145 32.600 -0.200 0.000 1.485 305 M HN 0.334 nan 8.290 nan 0.000 0.484 306 Y N 2.184 122.517 120.300 0.055 0.000 2.721 306 Y HA 0.024 4.573 4.550 -0.001 0.000 0.329 306 Y C -1.793 174.178 175.900 0.118 0.000 1.211 306 Y CA -1.506 56.650 58.100 0.093 0.000 1.512 306 Y CB -0.644 37.884 38.460 0.112 0.000 1.249 306 Y HN 0.075 nan 8.280 nan 0.000 0.549 307 P HA 0.054 nan 4.420 nan 0.000 0.263 307 P C 0.705 178.155 177.300 0.250 0.000 1.195 307 P CA 1.417 64.636 63.100 0.198 0.000 0.762 307 P CB 0.583 32.376 31.700 0.155 0.000 0.799 308 G N 3.140 112.048 108.800 0.179 0.000 2.175 308 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.244 308 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.244 308 G C 0.787 175.790 174.900 0.173 0.000 0.982 308 G CA 0.137 45.339 45.100 0.170 0.000 0.641 308 G HN 0.562 nan 8.290 nan 0.000 0.527 309 I N 0.518 121.216 120.570 0.214 0.000 2.439 309 I HA 0.208 4.378 4.170 -0.001 0.000 0.251 309 I C 2.770 179.013 176.117 0.210 0.000 1.139 309 I CA 1.875 63.326 61.300 0.253 0.000 1.438 309 I CB -0.152 38.022 38.000 0.290 0.000 1.085 309 I HN 0.324 nan 8.210 nan 0.000 0.427 310 A N 0.447 123.360 122.820 0.154 0.000 1.855 310 A HA -0.238 4.081 4.320 -0.001 0.000 0.215 310 A C 1.888 179.536 177.584 0.106 0.000 1.191 310 A CA 2.094 54.206 52.037 0.126 0.000 0.613 310 A CB -0.762 18.297 19.000 0.098 0.000 0.829 310 A HN 0.414 nan 8.150 nan 0.000 0.442 311 D N -0.900 119.549 120.400 0.082 0.000 2.144 311 D HA -0.136 4.503 4.640 -0.001 0.000 0.199 311 D C 2.090 178.409 176.300 0.032 0.000 0.984 311 D CA 1.385 55.416 54.000 0.051 0.000 0.834 311 D CB -0.217 40.604 40.800 0.036 0.000 0.955 311 D HN 0.352 nan 8.370 nan 0.000 0.465 312 R N 0.205 120.720 120.500 0.026 0.000 2.062 312 R HA -0.004 4.336 4.340 -0.001 0.000 0.231 312 R C 2.050 178.349 176.300 -0.001 0.000 1.136 312 R CA 1.070 57.126 56.100 -0.074 0.000 0.948 312 R CB -0.551 29.632 30.300 -0.195 0.000 0.845 312 R HN 0.032 nan 8.270 nan 0.000 0.430 313 M N 0.597 120.299 119.600 0.169 0.000 2.106 313 M HA -0.199 4.280 4.480 -0.001 0.000 0.259 313 M C 2.153 178.557 176.300 0.172 0.000 1.068 313 M CA 1.869 57.324 55.300 0.259 0.000 1.100 313 M CB -0.995 31.758 32.600 0.256 0.000 1.351 313 M HN 0.262 nan 8.290 nan 0.000 0.404 314 Q N 0.809 120.679 119.800 0.118 0.000 2.030 314 Q HA -0.191 4.148 4.340 -0.001 0.000 0.204 314 Q C 2.022 178.062 176.000 0.067 0.000 0.986 314 Q CA 2.254 58.113 55.803 0.093 0.000 0.843 314 Q CB -0.337 28.441 28.738 0.067 0.000 0.904 314 Q HN 0.469 nan 8.270 nan 0.000 0.420 315 K N -0.572 119.847 120.400 0.032 0.000 2.057 315 K HA -0.195 4.124 4.320 -0.001 0.000 0.207 315 K C 1.740 178.347 176.600 0.012 0.000 1.049 315 K CA 1.571 57.859 56.287 0.002 0.000 0.931 315 K CB -0.024 32.454 32.500 -0.037 0.000 0.714 315 K HN 0.215 nan 8.250 nan 0.000 0.440 316 E N 0.817 121.034 120.200 0.029 0.000 2.107 316 E HA -0.127 4.223 4.350 -0.001 0.000 0.191 316 E C 2.138 178.840 176.600 0.169 0.000 0.982 316 E CA 0.670 57.124 56.400 0.090 0.000 0.809 316 E CB -0.069 29.675 29.700 0.073 0.000 0.756 316 E HN 0.355 nan 8.360 nan 0.000 0.459 317 I N 1.283 121.961 120.570 0.181 0.000 2.163 317 I HA -0.192 3.978 4.170 -0.001 0.000 0.240 317 I C 2.236 178.407 176.117 0.091 0.000 1.081 317 I CA 1.195 62.607 61.300 0.187 0.000 1.353 317 I CB -1.550 36.596 38.000 0.243 0.000 1.054 317 I HN 0.073 nan 8.210 nan 0.000 0.407 318 T N 1.626 116.216 114.554 0.059 0.000 2.680 318 T HA -0.240 4.110 4.350 -0.001 0.000 0.268 318 T C 1.923 176.606 174.700 -0.028 0.000 1.033 318 T CA 1.965 64.064 62.100 -0.001 0.000 1.152 318 T CB -0.341 68.529 68.868 0.002 0.000 0.859 318 T HN 0.504 nan 8.240 nan 0.000 0.452 319 A N 0.366 123.178 122.820 -0.014 0.000 2.014 319 A HA 0.171 4.490 4.320 -0.001 0.000 0.218 319 A C 2.229 179.766 177.584 -0.078 0.000 1.163 319 A CA 0.855 52.872 52.037 -0.033 0.000 0.652 319 A CB -0.478 18.514 19.000 -0.014 0.000 0.808 319 A HN 0.499 nan 8.150 nan 0.000 0.449 320 L N -1.155 119.997 121.223 -0.117 0.000 2.270 320 L HA 0.157 4.496 4.340 -0.001 0.000 0.210 320 L C 1.453 178.105 176.870 -0.364 0.000 1.104 320 L CA 0.287 54.931 54.840 -0.326 0.000 0.804 320 L CB -0.301 41.456 42.059 -0.503 0.000 0.937 320 L HN 0.406 nan 8.230 nan 0.000 0.450 321 A N -0.282 122.447 122.820 -0.151 0.000 2.269 321 A HA 0.569 4.888 4.320 -0.001 0.000 0.319 321 A C -2.277 175.242 177.584 -0.108 0.000 1.110 321 A CA -1.405 50.586 52.037 -0.077 0.000 0.847 321 A CB -0.079 18.762 19.000 -0.266 0.000 1.161 321 A HN -0.094 nan 8.150 nan 0.000 0.497 322 P HA -0.012 nan 4.420 nan 0.000 0.264 322 P C 0.951 178.196 177.300 -0.092 0.000 1.179 322 P CA 0.765 63.825 63.100 -0.067 0.000 0.763 322 P CB 0.596 32.268 31.700 -0.047 0.000 0.806 323 S N 0.391 116.056 115.700 -0.058 0.000 2.419 323 S HA -0.147 4.322 4.470 -0.001 0.000 0.233 323 S C 1.316 175.884 174.600 -0.053 0.000 1.016 323 S CA 1.616 59.785 58.200 -0.052 0.000 0.974 323 S CB -1.344 61.836 63.200 -0.033 0.000 0.786 323 S HN 0.602 nan 8.310 nan 0.000 0.492 324 T N -1.348 113.175 114.554 -0.051 0.000 3.272 324 T HA 0.433 4.783 4.350 -0.001 0.000 0.250 324 T C 0.073 174.736 174.700 -0.061 0.000 1.082 324 T CA -0.369 61.706 62.100 -0.042 0.000 0.968 324 T CB -0.437 68.417 68.868 -0.024 0.000 1.015 324 T HN 0.257 nan 8.240 nan 0.000 0.563 325 M N 2.475 122.008 119.600 -0.110 0.000 2.157 325 M HA 0.502 4.982 4.480 -0.001 0.000 0.354 325 M C -0.344 175.883 176.300 -0.122 0.000 1.170 325 M CA -1.148 54.050 55.300 -0.171 0.000 1.060 325 M CB 1.310 33.665 32.600 -0.407 0.000 1.615 325 M HN -0.138 nan 8.290 nan 0.000 0.460 326 K N 5.348 125.716 120.400 -0.055 0.000 2.292 326 K HA 0.344 4.664 4.320 -0.001 0.000 0.290 326 K C -1.287 175.330 176.600 0.029 0.000 1.083 326 K CA 0.073 56.358 56.287 -0.002 0.000 0.918 326 K CB -0.091 32.426 32.500 0.029 0.000 1.089 326 K HN 0.600 nan 8.250 nan 0.000 0.473 327 I N 4.061 124.648 120.570 0.029 0.000 2.392 327 I HA 0.372 4.542 4.170 -0.001 0.000 0.295 327 I C -0.202 175.973 176.117 0.096 0.000 0.985 327 I CA -0.526 60.828 61.300 0.090 0.000 1.221 327 I CB 1.315 39.359 38.000 0.073 0.000 1.366 327 I HN 0.605 nan 8.210 nan 0.000 0.467 328 K N 6.536 127.009 120.400 0.123 0.000 2.615 328 K HA 0.458 4.778 4.320 -0.001 0.000 0.249 328 K C -1.662 175.001 176.600 0.106 0.000 0.977 328 K CA -0.542 55.805 56.287 0.099 0.000 0.833 328 K CB 1.747 34.299 32.500 0.086 0.000 1.208 328 K HN 0.371 nan 8.250 nan 0.000 0.443 329 I N 5.526 126.154 120.570 0.097 0.000 2.315 329 I HA 0.279 4.448 4.170 -0.001 0.000 0.291 329 I C -0.164 176.002 176.117 0.081 0.000 1.006 329 I CA -0.861 60.497 61.300 0.098 0.000 1.265 329 I CB 0.893 38.956 38.000 0.106 0.000 1.387 329 I HN 0.536 nan 8.210 nan 0.000 0.475 330 I N 5.827 126.443 120.570 0.076 0.000 2.312 330 I HA 0.398 4.567 4.170 -0.001 0.000 0.290 330 I C 0.496 176.651 176.117 0.063 0.000 1.008 330 I CA -0.043 61.297 61.300 0.066 0.000 1.226 330 I CB 1.560 39.597 38.000 0.061 0.000 1.371 330 I HN 0.647 nan 8.210 nan 0.000 0.468 331 A N 8.132 130.988 122.820 0.060 0.000 2.802 331 A HA 0.717 5.037 4.320 -0.001 0.000 0.344 331 A C -2.475 175.138 177.584 0.049 0.000 1.215 331 A CA -1.358 50.714 52.037 0.057 0.000 0.821 331 A CB -0.401 18.639 19.000 0.065 0.000 1.099 331 A HN 0.435 nan 8.150 nan 0.000 0.479 332 P HA 0.116 nan 4.420 nan 0.000 0.264 332 P C -1.955 175.368 177.300 0.039 0.000 1.183 332 P CA -0.644 62.483 63.100 0.045 0.000 0.763 332 P CB 0.544 32.275 31.700 0.051 0.000 0.807 333 P HA -0.169 nan 4.420 nan 0.000 0.221 333 P C 0.710 178.027 177.300 0.028 0.000 1.145 333 P CA 1.337 64.456 63.100 0.031 0.000 0.795 333 P CB -0.018 31.702 31.700 0.034 0.000 0.775 334 E N -0.149 120.078 120.200 0.046 0.000 2.585 334 E HA 0.043 4.392 4.350 -0.001 0.000 0.206 334 E C 1.067 177.696 176.600 0.047 0.000 1.007 334 E CA -0.270 56.165 56.400 0.060 0.000 1.028 334 E CB -0.292 29.479 29.700 0.118 0.000 1.087 334 E HN 0.309 nan 8.360 nan 0.000 0.455 335 R N 1.349 121.860 120.500 0.018 0.000 2.303 335 R HA -0.124 4.216 4.340 -0.001 0.000 0.225 335 R C 1.960 178.232 176.300 -0.045 0.000 1.114 335 R CA 1.195 57.302 56.100 0.011 0.000 1.007 335 R CB -0.565 29.742 30.300 0.011 0.000 0.861 335 R HN 0.043 nan 8.270 nan 0.000 0.471 336 K N 0.429 120.738 120.400 -0.152 0.000 2.280 336 K HA -0.155 4.165 4.320 -0.001 0.000 0.202 336 K C 0.078 176.443 176.600 -0.393 0.000 1.047 336 K CA 1.137 57.214 56.287 -0.351 0.000 0.942 336 K CB 0.140 32.284 32.500 -0.592 0.000 0.739 336 K HN 0.352 nan 8.250 nan 0.000 0.457 337 Y N -0.375 119.946 120.300 0.035 0.000 2.707 337 Y HA 0.127 4.676 4.550 -0.001 0.000 0.249 337 Y C 1.680 177.657 175.900 0.129 0.000 1.166 337 Y CA -0.197 57.950 58.100 0.079 0.000 1.184 337 Y CB 0.375 38.868 38.460 0.055 0.000 1.240 337 Y HN 0.098 nan 8.280 nan 0.000 0.547 338 S N -1.274 114.543 115.700 0.194 0.000 2.387 338 S HA -0.190 4.279 4.470 -0.001 0.000 0.230 338 S C 1.884 176.566 174.600 0.137 0.000 1.035 338 S CA 1.696 59.984 58.200 0.147 0.000 1.014 338 S CB -0.977 62.272 63.200 0.082 0.000 0.836 338 S HN 0.179 nan 8.310 nan 0.000 0.466 339 V N 0.392 120.386 119.914 0.133 0.000 2.255 339 V HA -0.183 3.936 4.120 -0.001 0.000 0.247 339 V C 2.202 178.360 176.094 0.107 0.000 1.051 339 V CA 2.159 64.513 62.300 0.090 0.000 1.018 339 V CB -1.195 30.683 31.823 0.091 0.000 0.641 339 V HN 0.756 nan 8.190 nan 0.000 0.445 340 W N 0.381 121.710 121.300 0.049 0.000 2.358 340 W HA -0.164 4.495 4.660 -0.001 0.000 0.303 340 W C 2.258 178.783 176.519 0.009 0.000 1.208 340 W CA 1.779 59.136 57.345 0.021 0.000 1.274 340 W CB -0.166 29.298 29.460 0.006 0.000 1.138 340 W HN 0.182 nan 8.180 nan 0.000 0.515 341 I N 0.471 121.259 120.570 0.363 0.000 2.361 341 I HA -0.206 3.964 4.170 -0.001 0.000 0.251 341 I C 2.601 178.696 176.117 -0.036 0.000 1.133 341 I CA 1.443 62.878 61.300 0.225 0.000 1.413 341 I CB -1.216 36.944 38.000 0.268 0.000 1.073 341 I HN 0.177 nan 8.210 nan 0.000 0.424 342 G N 0.476 109.257 108.800 -0.031 0.000 2.432 342 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.219 342 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.219 342 G C 1.689 176.486 174.900 -0.172 0.000 1.135 342 G CA 0.796 45.865 45.100 -0.052 0.000 0.767 342 G HN 0.501 nan 8.290 nan 0.000 0.550 343 G N 0.083 108.698 108.800 -0.309 0.000 2.430 343 G HA2 -0.082 3.878 3.960 -0.001 0.000 0.216 343 G HA3 -0.082 3.878 3.960 -0.001 0.000 0.216 343 G C 1.994 176.580 174.900 -0.522 0.000 1.146 343 G CA 1.329 46.171 45.100 -0.430 0.000 0.793 343 G HN 0.466 nan 8.290 nan 0.000 0.537 344 S N 0.001 115.310 115.700 -0.651 0.000 2.383 344 S HA 0.021 4.491 4.470 -0.001 0.000 0.227 344 S C 2.355 176.798 174.600 -0.262 0.000 1.026 344 S CA 0.651 58.529 58.200 -0.537 0.000 0.981 344 S CB -0.220 62.629 63.200 -0.585 0.000 0.818 344 S HN 0.357 nan 8.310 nan 0.000 0.472 345 I N 0.906 121.348 120.570 -0.215 0.000 2.286 345 I HA -0.097 4.072 4.170 -0.001 0.000 0.245 345 I C 2.283 178.265 176.117 -0.224 0.000 1.104 345 I CA 0.701 61.911 61.300 -0.150 0.000 1.397 345 I CB -0.283 37.663 38.000 -0.091 0.000 1.072 345 I HN 0.332 nan 8.210 nan 0.000 0.417 346 L N 1.464 122.490 121.223 -0.329 0.000 2.005 346 L HA -0.034 4.305 4.340 -0.001 0.000 0.207 346 L C 2.438 178.867 176.870 -0.734 0.000 1.072 346 L CA 2.077 56.590 54.840 -0.544 0.000 0.744 346 L CB -0.805 40.866 42.059 -0.647 0.000 0.895 346 L HN 0.144 nan 8.230 nan 0.000 0.433 347 A N -1.757 120.656 122.820 -0.679 0.000 2.216 347 A HA -0.064 4.255 4.320 -0.001 0.000 0.214 347 A C 2.216 179.787 177.584 -0.023 0.000 1.160 347 A CA 1.485 53.279 52.037 -0.404 0.000 0.725 347 A CB -0.605 18.315 19.000 -0.133 0.000 0.784 347 A HN 0.550 nan 8.150 nan 0.000 0.472 348 S N -0.650 114.997 115.700 -0.089 0.000 2.470 348 S HA 0.225 4.695 4.470 -0.001 0.000 0.222 348 S C 0.601 175.203 174.600 0.003 0.000 1.024 348 S CA -0.361 57.839 58.200 0.001 0.000 0.931 348 S CB -0.223 62.964 63.200 -0.021 0.000 0.791 348 S HN 0.512 nan 8.310 nan 0.000 0.513 349 L N 2.365 123.556 121.223 -0.053 0.000 2.540 349 L HA 0.033 4.372 4.340 -0.001 0.000 0.276 349 L C 1.751 178.630 176.870 0.016 0.000 1.212 349 L CA -0.195 54.620 54.840 -0.041 0.000 0.893 349 L CB 0.354 42.353 42.059 -0.099 0.000 1.138 349 L HN 0.206 nan 8.230 nan 0.000 0.491 350 S N 1.368 117.070 115.700 0.003 0.000 2.399 350 S HA -0.168 4.301 4.470 -0.001 0.000 0.231 350 S C 1.774 176.372 174.600 -0.004 0.000 1.022 350 S CA 1.786 59.993 58.200 0.012 0.000 0.983 350 S CB -0.152 63.050 63.200 0.002 0.000 0.803 350 S HN 0.912 nan 8.310 nan 0.000 0.480 351 T N -2.082 112.458 114.554 -0.023 0.000 3.088 351 T HA 0.110 4.459 4.350 -0.001 0.000 0.259 351 T C 1.311 175.970 174.700 -0.068 0.000 1.122 351 T CA 0.426 62.499 62.100 -0.045 0.000 1.095 351 T CB -0.509 68.326 68.868 -0.055 0.000 0.930 351 T HN 0.476 nan 8.240 nan 0.000 0.508 352 F N 1.685 121.498 119.950 -0.228 0.000 2.664 352 F HA 0.202 4.729 4.527 -0.001 0.000 0.296 352 F C 2.158 177.713 175.800 -0.408 0.000 1.125 352 F CA -0.024 57.753 58.000 -0.372 0.000 1.444 352 F CB -0.069 38.642 39.000 -0.483 0.000 1.114 352 F HN -0.055 nan 8.300 nan 0.000 0.576 353 Q N 1.017 120.658 119.800 -0.265 0.000 2.308 353 Q HA -0.250 4.089 4.340 -0.001 0.000 0.209 353 Q C 1.684 177.603 176.000 -0.136 0.000 0.985 353 Q CA 1.797 57.532 55.803 -0.114 0.000 0.881 353 Q CB -0.763 28.033 28.738 0.096 0.000 0.917 353 Q HN 0.698 nan 8.270 nan 0.000 0.443 354 Q N -1.469 118.188 119.800 -0.238 0.000 2.425 354 Q HA 0.129 4.468 4.340 -0.001 0.000 0.204 354 Q C 1.499 177.357 176.000 -0.237 0.000 0.933 354 Q CA 0.193 55.902 55.803 -0.155 0.000 0.939 354 Q CB 0.093 28.769 28.738 -0.104 0.000 1.044 354 Q HN 0.201 nan 8.270 nan 0.000 0.513 355 M N -0.295 118.955 119.600 -0.583 0.000 2.334 355 M HA 0.043 4.522 4.480 -0.001 0.000 0.266 355 M C 0.201 176.310 176.300 -0.318 0.000 1.082 355 M CA 0.283 55.230 55.300 -0.589 0.000 1.141 355 M CB -0.777 31.088 32.600 -1.224 0.000 1.380 355 M HN 0.198 nan 8.290 nan 0.000 0.440 356 W N 1.773 122.785 121.300 -0.480 0.000 2.477 356 W HA -0.043 4.616 4.660 -0.001 0.000 0.339 356 W C 0.210 176.756 176.519 0.045 0.000 1.195 356 W CA -0.267 56.999 57.345 -0.132 0.000 1.324 356 W CB 0.073 29.461 29.460 -0.119 0.000 1.170 356 W HN 0.045 nan 8.180 nan 0.000 0.570 357 I N 4.023 124.881 120.570 0.480 0.000 2.304 357 I HA 0.089 4.258 4.170 -0.001 0.000 0.291 357 I C 0.596 176.931 176.117 0.362 0.000 1.018 357 I CA -0.515 60.998 61.300 0.355 0.000 1.260 357 I CB 0.572 38.811 38.000 0.399 0.000 1.390 357 I HN 0.343 nan 8.210 nan 0.000 0.475 358 S N 4.970 120.782 115.700 0.187 0.000 2.632 358 S HA 0.222 4.692 4.470 -0.001 0.000 0.267 358 S C 0.980 175.577 174.600 -0.005 0.000 1.276 358 S CA -0.692 57.578 58.200 0.118 0.000 0.998 358 S CB 1.909 65.137 63.200 0.046 0.000 0.953 358 S HN 0.661 nan 8.310 nan 0.000 0.547 359 K N 0.898 121.311 120.400 0.022 0.000 2.032 359 K HA -0.205 4.114 4.320 -0.001 0.000 0.209 359 K C 2.250 178.756 176.600 -0.155 0.000 1.048 359 K CA 2.176 58.387 56.287 -0.127 0.000 0.927 359 K CB -0.767 31.759 32.500 0.044 0.000 0.712 359 K HN 0.797 nan 8.250 nan 0.000 0.441 360 Q N 0.496 120.251 119.800 -0.075 0.000 2.030 360 Q HA -0.239 4.101 4.340 -0.001 0.000 0.204 360 Q C 1.881 177.826 176.000 -0.091 0.000 0.986 360 Q CA 2.211 57.973 55.803 -0.068 0.000 0.843 360 Q CB -0.178 28.536 28.738 -0.040 0.000 0.904 360 Q HN 0.535 nan 8.270 nan 0.000 0.420 361 E N -0.785 119.370 120.200 -0.075 0.000 2.160 361 E HA -0.226 4.123 4.350 -0.001 0.000 0.195 361 E C 1.716 178.245 176.600 -0.118 0.000 0.991 361 E CA 1.239 57.600 56.400 -0.066 0.000 0.810 361 E CB -0.170 29.524 29.700 -0.010 0.000 0.742 361 E HN 0.434 nan 8.360 nan 0.000 0.466 362 Y N 1.966 122.043 120.300 -0.372 0.000 2.153 362 Y HA -0.182 4.367 4.550 -0.001 0.000 0.289 362 Y C 1.737 177.458 175.900 -0.299 0.000 1.127 362 Y CA 1.630 59.441 58.100 -0.482 0.000 1.131 362 Y CB -0.171 37.582 38.460 -1.178 0.000 0.995 362 Y HN -0.068 nan 8.280 nan 0.000 0.505 363 D N 0.351 120.554 120.400 -0.327 0.000 2.133 363 D HA -0.218 4.421 4.640 -0.001 0.000 0.192 363 D C 1.925 178.064 176.300 -0.268 0.000 1.001 363 D CA 2.131 55.961 54.000 -0.283 0.000 0.844 363 D CB -0.275 40.445 40.800 -0.132 0.000 0.944 363 D HN 0.616 nan 8.370 nan 0.000 0.447 364 E N -0.279 119.799 120.200 -0.203 0.000 2.158 364 E HA -0.018 4.332 4.350 -0.001 0.000 0.191 364 E C 1.713 178.216 176.600 -0.162 0.000 0.982 364 E CA 0.725 57.034 56.400 -0.151 0.000 0.823 364 E CB 0.071 29.711 29.700 -0.101 0.000 0.766 364 E HN 0.023 nan 8.360 nan 0.000 0.468 365 S N -0.682 114.900 115.700 -0.196 0.000 2.512 365 S HA 0.278 4.748 4.470 -0.001 0.000 0.216 365 S C 0.605 175.074 174.600 -0.219 0.000 1.006 365 S CA 0.564 58.669 58.200 -0.158 0.000 0.915 365 S CB 0.203 63.349 63.200 -0.091 0.000 0.824 365 S HN 0.422 nan 8.310 nan 0.000 0.497 366 G N 1.470 110.005 108.800 -0.443 0.000 2.855 366 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.352 366 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.352 366 G C -1.952 172.772 174.900 -0.293 0.000 1.415 366 G CA -0.362 44.392 45.100 -0.577 0.000 0.871 366 G HN 0.233 nan 8.290 nan 0.000 0.543 367 P HA -0.136 nan 4.420 nan 0.000 0.217 367 P C 2.156 179.508 177.300 0.087 0.000 1.148 367 P CA 2.555 65.818 63.100 0.271 0.000 0.834 367 P CB -0.149 31.669 31.700 0.197 0.000 0.783 368 S N -1.350 114.375 115.700 0.042 0.000 2.584 368 S HA -0.111 4.358 4.470 -0.001 0.000 0.240 368 S C 1.693 176.322 174.600 0.049 0.000 0.975 368 S CA 0.402 58.645 58.200 0.072 0.000 0.949 368 S CB -1.454 61.803 63.200 0.094 0.000 0.761 368 S HN 0.190 nan 8.310 nan 0.000 0.536 369 I N 0.644 121.229 120.570 0.025 0.000 3.428 369 I HA 0.088 4.258 4.170 -0.001 0.000 0.286 369 I C 1.904 178.025 176.117 0.006 0.000 1.287 369 I CA 0.285 61.604 61.300 0.032 0.000 1.396 369 I CB 0.044 38.069 38.000 0.041 0.000 1.062 369 I HN 0.297 nan 8.210 nan 0.000 0.471 370 V N 1.102 120.962 119.914 -0.091 0.000 2.970 370 V HA -0.224 3.895 4.120 -0.001 0.000 0.260 370 V C 2.152 178.117 176.094 -0.216 0.000 1.100 370 V CA 1.746 63.940 62.300 -0.177 0.000 1.122 370 V CB -0.804 30.869 31.823 -0.251 0.000 0.721 370 V HN 0.510 nan 8.190 nan 0.000 0.483 371 H N -0.281 118.800 119.070 0.019 0.000 2.497 371 H HA 0.151 4.707 4.556 -0.001 0.000 0.282 371 H C 2.366 177.707 175.328 0.022 0.000 1.003 371 H CA 0.901 56.958 56.048 0.014 0.000 1.307 371 H CB 0.102 29.878 29.762 0.023 0.000 1.437 371 H HN 0.398 nan 8.280 nan 0.000 0.544 372 R N 0.631 121.205 120.500 0.124 0.000 2.200 372 R HA 0.035 4.374 4.340 -0.001 0.000 0.208 372 R C 1.453 177.798 176.300 0.076 0.000 1.033 372 R CA 0.609 56.763 56.100 0.091 0.000 1.000 372 R CB 0.392 30.735 30.300 0.073 0.000 0.906 372 R HN 0.194 nan 8.270 nan 0.000 0.462 373 K N -1.455 118.983 120.400 0.063 0.000 2.380 373 K HA 0.163 4.482 4.320 -0.001 0.000 0.198 373 K C 1.122 177.792 176.600 0.118 0.000 1.070 373 K CA -0.041 56.303 56.287 0.096 0.000 1.040 373 K CB 0.873 33.443 32.500 0.118 0.000 0.903 373 K HN 0.072 nan 8.250 nan 0.000 0.549 374 C N -0.316 118.967 119.300 -0.029 0.000 4.006 374 C HA 0.656 5.115 4.460 -0.001 0.000 0.146 374 C C 0.881 175.878 174.990 0.013 0.000 2.288 374 C CA 0.334 59.248 59.018 -0.173 0.000 1.236 374 C CB -0.046 27.454 27.740 -0.399 0.000 1.909 374 C HN 0.357 nan 8.230 nan 0.000 0.523 375 F N 0.000 119.957 119.950 0.012 0.000 2.286 375 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 375 F CA 0.000 58.037 58.000 0.062 0.000 1.383 375 F CB 0.000 nan 39.000 nan 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574