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 2b4b_1_B DATA FIRST_RESID 2 DATA SEQUENCE AKFVIRPATA ADCSDILRLI KELARYEYXE EQVILTEKDL LEDGFGEHPF DATA SEQUENCE YHCLVAEVPK EHWTPEGHSI VGFAXYYFTY DPWIGKLLYL EDFFVXSDYR DATA SEQUENCE GFGIGSEILK NLSQVAXRCR CSSXHFLVAE WNEPSINFYK RRGASDLSSE DATA SEQUENCE EGWRLFKIDK EYLLKXATEE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.388 177.584 -0.327 0.000 1.274 2 A CA 0.000 51.598 52.037 -0.732 0.000 0.836 2 A CB 0.000 18.549 19.000 -0.752 0.000 0.831 3 K N 0.586 120.782 120.400 -0.340 0.000 2.270 3 K HA 0.593 4.915 4.320 0.002 0.000 0.276 3 K C -1.188 175.408 176.600 -0.008 0.000 1.023 3 K CA 0.188 56.371 56.287 -0.172 0.000 0.955 3 K CB 0.152 32.569 32.500 -0.137 0.000 0.975 3 K HN 1.142 nan 8.250 nan 0.000 0.471 4 F N 0.499 120.441 119.950 -0.014 0.000 2.668 4 F HA 0.544 5.072 4.527 0.002 0.000 0.309 4 F C -1.399 174.425 175.800 0.041 0.000 1.117 4 F CA -1.296 56.721 58.000 0.029 0.000 0.951 4 F CB 0.777 39.804 39.000 0.044 0.000 1.323 4 F HN 0.145 nan 8.300 nan 0.000 0.451 5 V N 0.701 120.801 119.914 0.311 0.000 2.876 5 V HA 0.724 4.845 4.120 0.002 0.000 0.312 5 V C -1.031 175.255 176.094 0.321 0.000 1.085 5 V CA -0.850 61.585 62.300 0.224 0.000 0.945 5 V CB 1.812 33.698 31.823 0.105 0.000 1.017 5 V HN 0.806 nan 8.190 nan 0.000 0.428 6 I N 3.971 124.706 120.570 0.275 0.000 2.354 6 I HA 0.749 4.921 4.170 0.002 0.000 0.292 6 I C 0.215 176.429 176.117 0.162 0.000 0.989 6 I CA -0.199 61.234 61.300 0.222 0.000 1.188 6 I CB 1.389 39.518 38.000 0.214 0.000 1.342 6 I HN 1.070 nan 8.210 nan 0.000 0.457 7 R N 5.374 125.968 120.500 0.156 0.000 2.752 7 R HA 0.751 5.093 4.340 0.002 0.000 0.271 7 R C -3.242 173.156 176.300 0.163 0.000 1.026 7 R CA -1.800 54.385 56.100 0.141 0.000 0.901 7 R CB 1.117 31.490 30.300 0.122 0.000 1.243 7 R HN 0.124 nan 8.270 nan 0.000 0.463 8 P HA 0.165 nan 4.420 nan 0.000 0.275 8 P C -0.864 176.557 177.300 0.203 0.000 1.228 8 P CA -0.245 62.975 63.100 0.199 0.000 0.786 8 P CB 1.156 32.968 31.700 0.187 0.000 0.927 9 A N 2.337 125.310 122.820 0.255 0.000 2.388 9 A HA 0.537 4.859 4.320 0.002 0.000 0.257 9 A C 0.529 178.301 177.584 0.312 0.000 1.095 9 A CA 0.185 52.383 52.037 0.268 0.000 0.791 9 A CB -0.362 18.848 19.000 0.350 0.000 1.029 9 A HN 0.603 nan 8.150 nan 0.000 0.489 10 T N -1.580 113.027 114.554 0.087 0.000 2.940 10 T HA 0.610 4.962 4.350 0.002 0.000 0.288 10 T C 1.248 175.479 174.700 -0.783 0.000 1.045 10 T CA -0.055 61.953 62.100 -0.153 0.000 1.018 10 T CB 1.368 70.173 68.868 -0.104 0.000 1.151 10 T HN 1.373 nan 8.240 nan 0.000 0.529 11 A N 1.025 123.082 122.820 -1.272 0.000 1.940 11 A HA -0.015 4.307 4.320 0.002 0.000 0.221 11 A C 2.581 179.821 177.584 -0.573 0.000 1.190 11 A CA 2.516 53.775 52.037 -1.297 0.000 0.647 11 A CB -1.663 16.949 19.000 -0.646 0.000 0.821 11 A HN 1.466 nan 8.150 nan 0.000 0.457 12 A N -0.553 122.057 122.820 -0.349 0.000 2.131 12 A HA -0.154 4.168 4.320 0.002 0.000 0.220 12 A C 1.369 178.864 177.584 -0.149 0.000 1.158 12 A CA 1.707 53.632 52.037 -0.188 0.000 0.665 12 A CB -0.399 18.530 19.000 -0.119 0.000 0.795 12 A HN 0.543 nan 8.150 nan 0.000 0.460 13 D N -1.241 119.063 120.400 -0.161 0.000 2.349 13 D HA 0.063 4.704 4.640 0.002 0.000 0.214 13 D C 1.443 177.711 176.300 -0.054 0.000 1.063 13 D CA 0.180 54.131 54.000 -0.082 0.000 0.847 13 D CB -0.389 40.400 40.800 -0.019 0.000 0.933 13 D HN 0.428 nan 8.370 nan 0.000 0.513 14 C N 1.256 120.525 119.300 -0.051 0.000 2.401 14 C HA -0.173 4.288 4.460 0.002 0.000 0.276 14 C C 2.993 177.958 174.990 -0.042 0.000 1.233 14 C CA 1.538 60.567 59.018 0.018 0.000 1.753 14 C CB -0.991 26.783 27.740 0.057 0.000 2.029 14 C HN 0.432 nan 8.230 nan 0.000 0.478 15 S N 0.803 116.459 115.700 -0.072 0.000 2.399 15 S HA -0.182 4.289 4.470 0.002 0.000 0.231 15 S C 1.277 175.778 174.600 -0.165 0.000 1.022 15 S CA 1.760 59.900 58.200 -0.101 0.000 0.983 15 S CB -0.511 62.635 63.200 -0.090 0.000 0.803 15 S HN 0.652 nan 8.310 nan 0.000 0.480 16 D N 1.401 121.693 120.400 -0.180 0.000 2.194 16 D HA 0.105 4.746 4.640 0.002 0.000 0.204 16 D C 1.961 178.105 176.300 -0.260 0.000 0.964 16 D CA 0.924 54.775 54.000 -0.249 0.000 0.846 16 D CB -0.097 40.574 40.800 -0.216 0.000 0.962 16 D HN 0.434 nan 8.370 nan 0.000 0.490 17 I N 0.875 121.324 120.570 -0.202 0.000 2.142 17 I HA -0.252 3.920 4.170 0.002 0.000 0.240 17 I C 2.498 178.404 176.117 -0.352 0.000 1.078 17 I CA 0.598 61.722 61.300 -0.294 0.000 1.343 17 I CB -0.149 37.784 38.000 -0.111 0.000 1.046 17 I HN -0.006 nan 8.210 nan 0.000 0.405 18 L N 1.213 122.308 121.223 -0.213 0.000 2.042 18 L HA -0.227 4.114 4.340 0.002 0.000 0.210 18 L C 2.685 179.432 176.870 -0.204 0.000 1.076 18 L CA 1.792 56.524 54.840 -0.181 0.000 0.749 18 L CB -0.717 41.274 42.059 -0.113 0.000 0.893 18 L HN 0.121 nan 8.230 nan 0.000 0.432 19 R N -0.722 119.647 120.500 -0.219 0.000 2.083 19 R HA -0.180 4.161 4.340 0.002 0.000 0.237 19 R C 2.234 178.406 176.300 -0.213 0.000 1.137 19 R CA 2.054 58.029 56.100 -0.208 0.000 0.951 19 R CB -0.405 29.727 30.300 -0.279 0.000 0.851 19 R HN 0.459 nan 8.270 nan 0.000 0.434 20 L N 0.213 121.245 121.223 -0.319 0.000 2.156 20 L HA -0.101 4.240 4.340 0.002 0.000 0.208 20 L C 2.455 179.123 176.870 -0.338 0.000 1.095 20 L CA 0.819 55.466 54.840 -0.322 0.000 0.770 20 L CB -0.287 41.438 42.059 -0.558 0.000 0.914 20 L HN 0.264 nan 8.230 nan 0.000 0.439 21 I N 0.063 120.387 120.570 -0.410 0.000 2.163 21 I HA -0.322 3.849 4.170 0.002 0.000 0.243 21 I C 2.527 178.563 176.117 -0.135 0.000 1.085 21 I CA 1.526 62.720 61.300 -0.177 0.000 1.347 21 I CB -0.191 37.723 38.000 -0.142 0.000 1.044 21 I HN 0.215 nan 8.210 nan 0.000 0.408 22 K N 0.343 120.659 120.400 -0.140 0.000 2.097 22 K HA -0.155 4.166 4.320 0.002 0.000 0.205 22 K C 1.991 178.530 176.600 -0.101 0.000 1.050 22 K CA 1.100 57.328 56.287 -0.098 0.000 0.938 22 K CB -0.078 32.376 32.500 -0.077 0.000 0.718 22 K HN 0.346 nan 8.250 nan 0.000 0.442 23 E N 0.827 120.955 120.200 -0.121 0.000 2.110 23 E HA -0.201 4.150 4.350 0.002 0.000 0.193 23 E C 2.041 178.431 176.600 -0.350 0.000 0.988 23 E CA 0.859 57.198 56.400 -0.102 0.000 0.804 23 E CB -0.115 29.613 29.700 0.047 0.000 0.745 23 E HN 0.141 nan 8.360 nan 0.000 0.458 24 L N 1.045 121.901 121.223 -0.612 0.000 2.093 24 L HA -0.058 4.284 4.340 0.002 0.000 0.208 24 L C 2.187 178.920 176.870 -0.229 0.000 1.085 24 L CA 1.930 56.287 54.840 -0.805 0.000 0.755 24 L CB -0.646 41.096 42.059 -0.529 0.000 0.904 24 L HN -0.011 nan 8.230 nan 0.000 0.435 25 A N -0.270 122.468 122.820 -0.135 0.000 1.872 25 A HA -0.196 4.125 4.320 0.002 0.000 0.214 25 A C 2.552 180.119 177.584 -0.027 0.000 1.187 25 A CA 1.490 53.487 52.037 -0.065 0.000 0.614 25 A CB -0.660 18.299 19.000 -0.068 0.000 0.826 25 A HN 0.495 nan 8.150 nan 0.000 0.442 26 R N -1.746 118.746 120.500 -0.014 0.000 2.105 26 R HA -0.206 4.135 4.340 0.002 0.000 0.239 26 R C 1.942 178.306 176.300 0.106 0.000 1.135 26 R CA 1.947 58.072 56.100 0.042 0.000 0.967 26 R CB -0.463 29.862 30.300 0.042 0.000 0.861 26 R HN 0.632 nan 8.270 nan 0.000 0.442 27 Y N 0.874 121.148 120.300 -0.043 0.000 2.571 27 Y HA -0.040 4.511 4.550 0.002 0.000 0.294 27 Y C 0.364 176.310 175.900 0.077 0.000 1.141 27 Y CA 1.275 59.387 58.100 0.020 0.000 1.308 27 Y CB 0.355 38.787 38.460 -0.047 0.000 1.002 27 Y HN 0.148 nan 8.280 nan 0.000 0.551 28 E N -0.069 120.185 120.200 0.090 0.000 2.812 28 E HA 0.095 4.447 4.350 0.002 0.000 0.211 28 E C -0.805 175.849 176.600 0.089 0.000 0.986 28 E CA 0.001 56.461 56.400 0.099 0.000 1.119 28 E CB -0.102 29.652 29.700 0.090 0.000 1.046 28 E HN 0.461 nan 8.360 nan 0.000 0.474 32 E N 1.516 121.694 120.200 -0.036 0.000 2.274 32 E HA -0.159 4.192 4.350 0.002 0.000 0.194 32 E C 1.347 177.926 176.600 -0.035 0.000 0.996 32 E CA 0.883 57.267 56.400 -0.027 0.000 0.840 32 E CB -0.075 29.615 29.700 -0.016 0.000 0.772 32 E HN 0.380 nan 8.360 nan 0.000 0.491 33 Q N 0.860 120.630 119.800 -0.051 0.000 2.230 33 Q HA 0.057 4.398 4.340 0.002 0.000 0.202 33 Q C 0.745 176.720 176.000 -0.041 0.000 0.963 33 Q CA 0.393 56.166 55.803 -0.049 0.000 0.866 33 Q CB -0.122 28.576 28.738 -0.065 0.000 0.931 33 Q HN 0.148 nan 8.270 nan 0.000 0.452 34 V N 3.054 122.942 119.914 -0.043 0.000 2.400 34 V HA -0.048 4.073 4.120 0.002 0.000 0.263 34 V C 1.527 177.600 176.094 -0.036 0.000 1.026 34 V CA 0.447 62.722 62.300 -0.041 0.000 1.077 34 V CB -0.432 31.363 31.823 -0.047 0.000 1.054 34 V HN 0.222 nan 8.190 nan 0.000 0.477 35 I N 3.916 124.466 120.570 -0.034 0.000 3.228 35 I HA 0.045 4.216 4.170 0.002 0.000 0.279 35 I C 1.198 177.297 176.117 -0.031 0.000 1.221 35 I CA 0.195 61.477 61.300 -0.030 0.000 1.458 35 I CB 0.289 38.271 38.000 -0.029 0.000 1.105 35 I HN 0.434 nan 8.210 nan 0.000 0.445 36 L N 1.896 123.098 121.223 -0.035 0.000 2.543 36 L HA -0.017 4.325 4.340 0.002 0.000 0.285 36 L C 0.629 177.481 176.870 -0.031 0.000 1.236 36 L CA 0.962 55.781 54.840 -0.035 0.000 0.871 36 L CB 0.308 42.339 42.059 -0.047 0.000 1.121 36 L HN 0.213 nan 8.230 nan 0.000 0.501 37 T N -0.104 114.438 114.554 -0.019 0.000 2.940 37 T HA 0.404 4.756 4.350 0.002 0.000 0.288 37 T C 0.757 175.455 174.700 -0.002 0.000 1.045 37 T CA -0.606 61.486 62.100 -0.014 0.000 1.018 37 T CB 1.059 69.922 68.868 -0.008 0.000 1.151 37 T HN 0.668 nan 8.240 nan 0.000 0.529 38 E N 0.115 120.314 120.200 -0.003 0.000 2.110 38 E HA -0.168 4.184 4.350 0.002 0.000 0.193 38 E C 2.001 178.625 176.600 0.040 0.000 0.988 38 E CA 1.052 57.458 56.400 0.011 0.000 0.804 38 E CB -0.067 29.631 29.700 -0.004 0.000 0.745 38 E HN 0.718 nan 8.360 nan 0.000 0.458 39 K N 1.044 121.462 120.400 0.030 0.000 2.044 39 K HA -0.226 4.095 4.320 0.002 0.000 0.210 39 K C 1.583 178.223 176.600 0.066 0.000 1.049 39 K CA 1.963 58.274 56.287 0.041 0.000 0.927 39 K CB 0.032 32.546 32.500 0.024 0.000 0.713 39 K HN 0.015 nan 8.250 nan 0.000 0.443 40 D N 0.984 121.417 120.400 0.055 0.000 2.084 40 D HA -0.184 4.457 4.640 0.002 0.000 0.194 40 D C 2.141 178.527 176.300 0.144 0.000 0.990 40 D CA 1.238 55.280 54.000 0.070 0.000 0.826 40 D CB -0.310 40.509 40.800 0.032 0.000 0.971 40 D HN 0.255 nan 8.370 nan 0.000 0.453 41 L N 0.395 121.708 121.223 0.150 0.000 2.043 41 L HA -0.213 4.128 4.340 0.002 0.000 0.212 41 L C 2.582 179.690 176.870 0.396 0.000 1.075 41 L CA 0.646 55.654 54.840 0.280 0.000 0.752 41 L CB -0.369 41.799 42.059 0.181 0.000 0.891 41 L HN 0.080 nan 8.230 nan 0.000 0.432 42 L N -0.161 121.232 121.223 0.283 0.000 2.005 42 L HA -0.200 4.141 4.340 0.002 0.000 0.207 42 L C 2.365 179.406 176.870 0.283 0.000 1.072 42 L CA 1.798 56.828 54.840 0.316 0.000 0.744 42 L CB -0.377 41.772 42.059 0.151 0.000 0.895 42 L HN 0.160 nan 8.230 nan 0.000 0.433 43 E N -0.568 119.742 120.200 0.183 0.000 2.072 43 E HA -0.193 4.159 4.350 0.002 0.000 0.191 43 E C 1.689 178.386 176.600 0.162 0.000 0.985 43 E CA 1.285 57.774 56.400 0.148 0.000 0.801 43 E CB -0.106 29.658 29.700 0.107 0.000 0.750 43 E HN 0.548 nan 8.360 nan 0.000 0.452 44 D N -0.653 119.863 120.400 0.194 0.000 2.269 44 D HA -0.048 4.593 4.640 0.002 0.000 0.208 44 D C 1.640 177.928 176.300 -0.021 0.000 0.963 44 D CA 1.021 55.182 54.000 0.268 0.000 0.864 44 D CB 0.066 41.052 40.800 0.311 0.000 0.936 44 D HN 0.263 nan 8.370 nan 0.000 0.505 45 G N -1.534 107.073 108.800 -0.322 0.000 3.062 45 G HA2 0.091 4.052 3.960 0.002 0.000 0.228 45 G HA3 0.091 4.052 3.960 0.002 0.000 0.228 45 G C 0.577 174.660 174.900 -1.362 0.000 1.094 45 G CA -0.235 44.118 45.100 -1.246 0.000 0.782 45 G HN 0.128 nan 8.290 nan 0.000 0.541 46 F N 0.595 120.444 119.950 -0.167 0.000 2.825 46 F HA 0.385 4.914 4.527 0.003 0.000 0.322 46 F C 1.593 177.347 175.800 -0.077 0.000 1.127 46 F CA -0.746 57.184 58.000 -0.117 0.000 1.164 46 F CB 0.845 39.809 39.000 -0.060 0.000 1.101 46 F HN 0.124 nan 8.300 nan 0.000 0.529 47 G N 0.092 108.892 108.800 0.001 0.000 2.531 47 G HA2 0.129 4.090 3.960 0.002 0.000 0.253 47 G HA3 0.129 4.090 3.960 0.002 0.000 0.253 47 G C 0.821 175.696 174.900 -0.041 0.000 1.439 47 G CA 0.052 45.161 45.100 0.016 0.000 1.056 47 G HN 0.164 nan 8.290 nan 0.000 0.555 48 E N -0.889 119.297 120.200 -0.024 0.000 2.017 48 E HA -0.184 4.167 4.350 0.002 0.000 0.193 48 E C 0.824 177.365 176.600 -0.098 0.000 0.997 48 E CA 1.026 57.404 56.400 -0.037 0.000 0.804 48 E CB -0.171 29.527 29.700 -0.003 0.000 0.757 48 E HN 0.382 nan 8.360 nan 0.000 0.448 49 H N 0.447 119.365 119.070 -0.254 0.000 2.661 49 H HA 0.341 4.899 4.556 0.003 0.000 0.290 49 H C -2.467 172.422 175.328 -0.731 0.000 1.082 49 H CA -2.748 53.032 56.048 -0.446 0.000 1.234 49 H CB 0.643 30.106 29.762 -0.497 0.000 1.387 49 H HN 0.041 nan 8.280 nan 0.000 0.476 50 P HA 0.038 nan 4.420 nan 0.000 0.276 50 P C -0.016 176.798 177.300 -0.810 0.000 1.235 50 P CA -0.042 62.596 63.100 -0.771 0.000 0.772 50 P CB 0.340 31.548 31.700 -0.821 0.000 0.871 51 F N 1.972 121.729 119.950 -0.322 0.000 2.776 51 F HA 0.174 4.703 4.527 0.002 0.000 0.300 51 F C 0.715 176.428 175.800 -0.145 0.000 1.116 51 F CA 0.249 58.173 58.000 -0.127 0.000 1.375 51 F CB -0.159 38.828 39.000 -0.021 0.000 1.109 51 F HN 0.304 nan 8.300 nan 0.000 0.585 52 Y N -3.148 117.023 120.300 -0.214 0.000 2.638 52 Y HA 0.632 5.184 4.550 0.002 0.000 0.335 52 Y C -1.125 174.399 175.900 -0.626 0.000 1.155 52 Y CA -2.006 55.969 58.100 -0.209 0.000 1.046 52 Y CB 0.795 39.237 38.460 -0.029 0.000 1.303 52 Y HN -0.189 nan 8.280 nan 0.000 0.460 53 H N 0.585 119.481 119.070 -0.291 0.000 2.797 53 H HA 0.704 5.261 4.556 0.002 0.000 0.372 53 H C -1.303 173.768 175.328 -0.427 0.000 1.168 53 H CA -0.779 54.927 56.048 -0.571 0.000 1.163 53 H CB 2.388 31.550 29.762 -1.000 0.000 1.778 53 H HN 0.991 nan 8.280 nan 0.000 0.551 54 C N 3.600 122.893 119.300 -0.012 0.000 2.752 54 C HA 0.465 4.927 4.460 0.002 0.000 0.360 54 C C -1.122 174.058 174.990 0.317 0.000 1.081 54 C CA -0.569 58.584 59.018 0.226 0.000 1.272 54 C CB -0.230 27.735 27.740 0.375 0.000 1.754 54 C HN 0.645 nan 8.230 nan 0.000 0.483 55 L N 6.192 127.643 121.223 0.380 0.000 2.309 55 L HA 0.796 5.137 4.340 0.002 0.000 0.282 55 L C 0.155 177.195 176.870 0.283 0.000 1.036 55 L CA -0.414 54.608 54.840 0.303 0.000 0.806 55 L CB 1.690 43.901 42.059 0.253 0.000 1.220 55 L HN 0.661 nan 8.230 nan 0.000 0.429 56 V N 0.037 120.091 119.914 0.233 0.000 2.960 56 V HA 0.914 5.035 4.120 0.002 0.000 0.315 56 V C -0.237 175.954 176.094 0.162 0.000 1.087 56 V CA -0.820 61.606 62.300 0.210 0.000 0.982 56 V CB 1.770 33.692 31.823 0.166 0.000 1.039 56 V HN 0.785 nan 8.190 nan 0.000 0.437 57 A N 1.933 124.829 122.820 0.125 0.000 2.271 57 A HA 0.737 5.058 4.320 0.002 0.000 0.317 57 A C -0.265 177.374 177.584 0.091 0.000 1.245 57 A CA -0.480 51.618 52.037 0.102 0.000 0.857 57 A CB 0.642 19.635 19.000 -0.010 0.000 1.175 57 A HN 1.007 nan 8.150 nan 0.000 0.512 58 E N 1.820 122.110 120.200 0.149 0.000 2.195 58 E HA 0.616 4.968 4.350 0.002 0.000 0.271 58 E C -0.798 175.915 176.600 0.189 0.000 0.923 58 E CA -0.661 55.818 56.400 0.132 0.000 0.790 58 E CB 1.788 31.565 29.700 0.129 0.000 1.155 58 E HN 0.659 nan 8.360 nan 0.000 0.402 59 V N 0.720 120.754 119.914 0.199 0.000 2.960 59 V HA 0.688 4.809 4.120 0.002 0.000 0.315 59 V C -2.624 173.670 176.094 0.333 0.000 1.087 59 V CA -2.405 60.052 62.300 0.261 0.000 0.982 59 V CB 1.158 33.154 31.823 0.289 0.000 1.039 59 V HN 0.607 nan 8.190 nan 0.000 0.437 60 P HA 0.217 nan 4.420 nan 0.000 0.272 60 P C 0.475 177.824 177.300 0.081 0.000 1.240 60 P CA -0.335 62.884 63.100 0.198 0.000 0.791 60 P CB 0.598 32.390 31.700 0.153 0.000 0.978 61 K N 1.589 121.817 120.400 -0.287 0.000 2.160 61 K HA -0.178 4.143 4.320 0.002 0.000 0.206 61 K C 1.530 177.658 176.600 -0.788 0.000 1.047 61 K CA 1.622 57.204 56.287 -1.174 0.000 0.930 61 K CB -0.342 31.578 32.500 -0.967 0.000 0.720 61 K HN 0.565 nan 8.250 nan 0.000 0.450 62 E N -1.017 118.964 120.200 -0.365 0.000 2.418 62 E HA -0.159 4.192 4.350 0.002 0.000 0.197 62 E C 0.369 176.724 176.600 -0.407 0.000 1.026 62 E CA 1.103 57.291 56.400 -0.354 0.000 0.862 62 E CB -0.345 29.151 29.700 -0.341 0.000 0.799 62 E HN 0.455 nan 8.360 nan 0.000 0.518 63 H N -1.117 117.982 119.070 0.049 0.000 2.581 63 H HA 0.179 4.737 4.556 0.002 0.000 0.275 63 H C -0.408 175.169 175.328 0.415 0.000 1.126 63 H CA -0.810 55.363 56.048 0.209 0.000 1.097 63 H CB -0.039 29.858 29.762 0.225 0.000 1.626 63 H HN 0.024 nan 8.280 nan 0.000 0.565 64 W N 2.544 123.951 121.300 0.177 0.000 2.124 64 W HA 0.023 4.685 4.660 0.003 0.000 0.356 64 W C 1.074 177.703 176.519 0.184 0.000 1.302 64 W CA -0.331 57.101 57.345 0.145 0.000 1.293 64 W CB 0.125 29.626 29.460 0.067 0.000 1.199 64 W HN 0.073 nan 8.180 nan 0.000 0.606 65 T N 0.101 114.862 114.554 0.345 0.000 2.860 65 T HA 0.126 4.478 4.350 0.002 0.000 0.299 65 T C -1.286 173.522 174.700 0.181 0.000 1.045 65 T CA -1.201 61.065 62.100 0.277 0.000 1.071 65 T CB 1.154 70.144 68.868 0.202 0.000 0.985 65 T HN 0.231 nan 8.240 nan 0.000 0.537 66 P HA -0.164 nan 4.420 nan 0.000 0.218 66 P C 0.998 178.313 177.300 0.025 0.000 1.146 66 P CA 1.211 64.365 63.100 0.090 0.000 0.820 66 P CB 0.057 31.806 31.700 0.083 0.000 0.778 67 E N -0.807 119.363 120.200 -0.050 0.000 2.494 67 E HA 0.150 4.502 4.350 0.002 0.000 0.193 67 E C 1.171 177.518 176.600 -0.422 0.000 1.074 67 E CA 0.516 56.784 56.400 -0.221 0.000 0.867 67 E CB -0.902 28.632 29.700 -0.277 0.000 0.924 67 E HN 0.255 nan 8.360 nan 0.000 0.502 68 G N 1.765 110.445 108.800 -0.199 0.000 2.326 68 G HA2 -0.257 3.704 3.960 0.002 0.000 0.286 68 G HA3 -0.257 3.704 3.960 0.002 0.000 0.286 68 G C -0.720 173.814 174.900 -0.611 0.000 1.096 68 G CA 0.158 45.190 45.100 -0.114 0.000 1.003 68 G HN 0.542 nan 8.290 nan 0.000 0.503 69 H N -0.595 118.274 119.070 -0.335 0.000 2.495 69 H HA 0.534 5.091 4.556 0.002 0.000 0.348 69 H C 1.246 176.238 175.328 -0.559 0.000 1.113 69 H CA -0.347 55.401 56.048 -0.500 0.000 1.195 69 H CB 1.722 31.337 29.762 -0.245 0.000 1.521 69 H HN 0.289 nan 8.280 nan 0.000 0.509 70 S N 2.590 117.993 115.700 -0.496 0.000 2.556 70 S HA 0.198 4.670 4.470 0.002 0.000 0.216 70 S C 0.395 174.952 174.600 -0.072 0.000 0.970 70 S CA -0.155 57.915 58.200 -0.217 0.000 0.912 70 S CB 0.016 63.159 63.200 -0.094 0.000 0.790 70 S HN 0.386 nan 8.310 nan 0.000 0.504 71 I N 2.202 122.697 120.570 -0.125 0.000 2.362 71 I HA 0.301 4.472 4.170 0.002 0.000 0.289 71 I C 0.477 176.493 176.117 -0.168 0.000 0.994 71 I CA -0.787 60.449 61.300 -0.105 0.000 1.158 71 I CB 2.225 40.169 38.000 -0.094 0.000 1.315 71 I HN 0.092 nan 8.210 nan 0.000 0.451 72 V N 1.950 121.735 119.914 -0.215 0.000 3.477 72 V HA 0.673 4.794 4.120 0.002 0.000 0.297 72 V C 0.445 176.434 176.094 -0.176 0.000 1.433 72 V CA 0.094 62.195 62.300 -0.332 0.000 1.052 72 V CB 0.171 31.488 31.823 -0.843 0.000 0.895 72 V HN 0.772 nan 8.190 nan 0.000 0.438 73 G N 0.528 109.303 108.800 -0.041 0.000 2.623 73 G HA2 0.690 4.651 3.960 0.002 0.000 0.290 73 G HA3 0.690 4.651 3.960 0.002 0.000 0.290 73 G C -1.589 173.495 174.900 0.308 0.000 1.437 73 G CA -0.172 44.969 45.100 0.070 0.000 0.798 73 G HN 0.971 nan 8.290 nan 0.000 0.488 74 F N -1.508 118.495 119.950 0.089 0.000 2.807 74 F HA 0.933 5.462 4.527 0.002 0.000 0.316 74 F C -0.615 175.335 175.800 0.251 0.000 1.162 74 F CA -1.152 56.940 58.000 0.153 0.000 0.910 74 F CB 0.962 40.039 39.000 0.129 0.000 1.314 74 F HN 1.390 nan 8.300 nan 0.000 0.454 78 Y N -1.315 119.006 120.300 0.035 0.000 2.750 78 Y HA 0.809 5.360 4.550 0.002 0.000 0.335 78 Y C -2.133 173.642 175.900 -0.208 0.000 1.252 78 Y CA -2.590 55.457 58.100 -0.089 0.000 1.064 78 Y CB 0.848 39.345 38.460 0.062 0.000 1.321 78 Y HN 0.537 nan 8.280 nan 0.000 0.451 79 F N 1.105 121.328 119.950 0.455 0.000 2.422 79 F HA 0.772 5.300 4.527 0.002 0.000 0.333 79 F C 0.548 176.527 175.800 0.299 0.000 1.095 79 F CA -0.248 57.928 58.000 0.293 0.000 1.038 79 F CB 2.210 41.315 39.000 0.175 0.000 1.156 79 F HN 0.755 nan 8.300 nan 0.000 0.483 80 T N -0.939 113.857 114.554 0.402 0.000 2.742 80 T HA 0.672 5.024 4.350 0.002 0.000 0.282 80 T C -1.863 172.984 174.700 0.244 0.000 1.025 80 T CA -0.897 61.369 62.100 0.277 0.000 1.020 80 T CB 2.020 71.019 68.868 0.218 0.000 1.317 80 T HN 0.529 nan 8.240 nan 0.000 0.538 81 Y N -0.127 120.171 120.300 -0.002 0.000 2.513 81 Y HA 0.585 5.136 4.550 0.002 0.000 0.340 81 Y C -2.097 173.709 175.900 -0.155 0.000 1.055 81 Y CA -0.998 57.062 58.100 -0.065 0.000 1.020 81 Y CB 2.169 40.600 38.460 -0.049 0.000 1.301 81 Y HN 0.870 nan 8.280 nan 0.000 0.453 82 D N 7.196 126.957 120.400 -1.065 0.000 2.696 82 D HA 0.328 4.970 4.640 0.002 0.000 0.251 82 D C -2.199 173.357 176.300 -1.241 0.000 1.188 82 D CA -2.156 51.259 54.000 -0.975 0.000 0.876 82 D CB 3.076 43.477 40.800 -0.666 0.000 1.334 82 D HN 0.346 nan 8.370 nan 0.000 0.540 83 P HA -0.079 nan 4.420 nan 0.000 0.219 83 P C 0.628 177.788 177.300 -0.234 0.000 1.146 83 P CA 0.938 63.730 63.100 -0.514 0.000 0.808 83 P CB -0.086 31.458 31.700 -0.260 0.000 0.779 84 W N -1.345 119.855 121.300 -0.166 0.000 2.862 84 W HA 0.590 5.250 4.660 0.001 0.000 0.426 84 W C 0.860 177.321 176.519 -0.096 0.000 0.950 84 W CA -0.591 56.703 57.345 -0.084 0.000 2.150 84 W CB -1.078 28.367 29.460 -0.025 0.000 1.161 84 W HN -0.170 nan 8.180 nan 0.000 0.696 85 I N -0.210 120.316 120.570 -0.073 0.000 3.888 85 I HA 0.610 4.781 4.170 0.002 0.000 0.268 85 I C 1.226 177.277 176.117 -0.109 0.000 1.118 85 I CA 0.338 61.607 61.300 -0.052 0.000 1.352 85 I CB 0.405 38.346 38.000 -0.098 0.000 1.742 85 I HN 0.045 nan 8.210 nan 0.000 0.415 86 G N 1.614 110.247 108.800 -0.279 0.000 2.302 86 G HA2 -0.016 3.946 3.960 0.002 0.000 0.276 86 G HA3 -0.016 3.946 3.960 0.002 0.000 0.276 86 G C -1.370 173.488 174.900 -0.070 0.000 1.316 86 G CA -0.731 44.304 45.100 -0.108 0.000 0.988 86 G HN 0.122 nan 8.290 nan 0.000 0.479 87 K N 0.026 120.542 120.400 0.192 0.000 2.270 87 K HA 0.637 4.959 4.320 0.002 0.000 0.276 87 K C -0.255 176.402 176.600 0.095 0.000 1.023 87 K CA -0.280 56.153 56.287 0.244 0.000 0.955 87 K CB 0.198 32.799 32.500 0.168 0.000 0.975 87 K HN 0.453 nan 8.250 nan 0.000 0.471 88 L N 4.502 125.793 121.223 0.112 0.000 2.354 88 L HA 0.509 4.850 4.340 0.002 0.000 0.264 88 L C -0.682 176.308 176.870 0.199 0.000 1.008 88 L CA -1.175 53.692 54.840 0.044 0.000 0.819 88 L CB 1.642 43.593 42.059 -0.179 0.000 1.339 88 L HN 0.570 nan 8.230 nan 0.000 0.420 89 L N 1.861 123.156 121.223 0.121 0.000 2.275 89 L HA 0.431 4.773 4.340 0.002 0.000 0.288 89 L C -1.437 175.413 176.870 -0.033 0.000 1.046 89 L CA -0.381 54.496 54.840 0.062 0.000 0.805 89 L CB 1.028 43.083 42.059 -0.007 0.000 1.193 89 L HN 0.551 nan 8.230 nan 0.000 0.426 90 Y N 5.817 125.989 120.300 -0.213 0.000 2.334 90 Y HA 0.396 4.948 4.550 0.002 0.000 0.336 90 Y C -0.789 174.881 175.900 -0.383 0.000 0.960 90 Y CA -0.875 57.066 58.100 -0.266 0.000 1.164 90 Y CB 1.567 39.822 38.460 -0.341 0.000 1.155 90 Y HN 0.564 nan 8.280 nan 0.000 0.478 91 L N 6.430 127.404 121.223 -0.414 0.000 2.312 91 L HA 0.288 4.630 4.340 0.002 0.000 0.287 91 L C 0.812 177.591 176.870 -0.151 0.000 1.091 91 L CA 0.348 55.041 54.840 -0.245 0.000 0.846 91 L CB 0.687 42.579 42.059 -0.278 0.000 1.219 91 L HN 0.829 nan 8.230 nan 0.000 0.439 92 E N 2.432 122.637 120.200 0.008 0.000 2.051 92 E HA 0.010 4.362 4.350 0.002 0.000 0.189 92 E C -0.397 176.272 176.600 0.115 0.000 0.979 92 E CA 1.241 57.754 56.400 0.188 0.000 0.803 92 E CB 0.349 30.217 29.700 0.280 0.000 0.761 92 E HN 0.690 nan 8.360 nan 0.000 0.451 93 D N -1.426 118.988 120.400 0.023 0.000 2.819 93 D HA 0.284 4.926 4.640 0.002 0.000 0.232 93 D C -1.684 174.511 176.300 -0.175 0.000 1.160 93 D CA -0.490 53.470 54.000 -0.066 0.000 0.858 93 D CB 1.444 42.172 40.800 -0.120 0.000 1.610 93 D HN -0.006 nan 8.370 nan 0.000 0.481 94 F N 3.504 123.254 119.950 -0.335 0.000 2.730 94 F HA 0.610 5.139 4.527 0.002 0.000 0.335 94 F C -2.271 173.415 175.800 -0.189 0.000 1.212 94 F CA -1.343 56.460 58.000 -0.329 0.000 1.016 94 F CB 0.704 39.580 39.000 -0.207 0.000 1.290 94 F HN 0.221 nan 8.300 nan 0.000 0.495 95 F N 5.928 125.652 119.950 -0.377 0.000 2.650 95 F HA 0.744 5.273 4.527 0.002 0.000 0.310 95 F C -1.965 173.727 175.800 -0.180 0.000 1.112 95 F CA -0.549 57.248 58.000 -0.339 0.000 0.986 95 F CB 1.434 40.366 39.000 -0.114 0.000 1.285 95 F HN 0.274 nan 8.300 nan 0.000 0.440 99 D N 0.903 121.349 120.400 0.078 0.000 2.368 99 D HA 0.083 4.724 4.640 0.002 0.000 0.250 99 D C -0.068 176.033 176.300 -0.331 0.000 1.142 99 D CA 0.781 54.711 54.000 -0.117 0.000 0.925 99 D CB -0.169 40.500 40.800 -0.217 0.000 0.896 99 D HN 0.543 nan 8.370 nan 0.000 0.525 100 Y N -0.607 119.775 120.300 0.136 0.000 2.610 100 Y HA 0.233 4.784 4.550 0.002 0.000 0.254 100 Y C 0.929 176.919 175.900 0.150 0.000 1.110 100 Y CA -0.605 57.621 58.100 0.211 0.000 1.238 100 Y CB 0.597 39.096 38.460 0.064 0.000 1.322 100 Y HN -0.258 nan 8.280 nan 0.000 0.547 101 R N -0.141 120.387 120.500 0.047 0.000 2.546 101 R HA 0.511 4.852 4.340 0.002 0.000 0.266 101 R C 1.156 177.215 176.300 -0.401 0.000 1.086 101 R CA 0.276 56.279 56.100 -0.162 0.000 1.160 101 R CB 0.345 30.514 30.300 -0.218 0.000 1.138 101 R HN 0.314 nan 8.270 nan 0.000 0.567 102 G N 0.371 108.952 108.800 -0.364 0.000 2.155 102 G HA2 -0.262 3.700 3.960 0.002 0.000 0.257 102 G HA3 -0.262 3.700 3.960 0.002 0.000 0.257 102 G C 0.070 174.632 174.900 -0.563 0.000 0.983 102 G CA 0.157 44.975 45.100 -0.470 0.000 0.676 102 G HN 0.506 nan 8.290 nan 0.000 0.528 103 F N 0.188 120.134 119.950 -0.006 0.000 2.683 103 F HA 0.480 5.008 4.527 0.002 0.000 0.306 103 F C 1.860 177.738 175.800 0.130 0.000 1.102 103 F CA 0.021 58.059 58.000 0.063 0.000 1.244 103 F CB 0.784 39.838 39.000 0.091 0.000 1.029 103 F HN 0.743 nan 8.300 nan 0.000 0.545 104 G N 0.308 109.200 108.800 0.154 0.000 2.175 104 G HA2 -0.297 3.665 3.960 0.002 0.000 0.244 104 G HA3 -0.297 3.665 3.960 0.002 0.000 0.244 104 G C 1.324 176.232 174.900 0.013 0.000 0.982 104 G CA 0.442 45.638 45.100 0.160 0.000 0.641 104 G HN 0.365 nan 8.290 nan 0.000 0.527 105 I N 1.089 121.473 120.570 -0.308 0.000 2.163 105 I HA -0.095 4.077 4.170 0.002 0.000 0.243 105 I C 2.992 178.984 176.117 -0.207 0.000 1.085 105 I CA 1.931 62.836 61.300 -0.659 0.000 1.347 105 I CB -0.535 37.069 38.000 -0.660 0.000 1.044 105 I HN 0.292 nan 8.210 nan 0.000 0.408 106 G N -0.145 108.599 108.800 -0.094 0.000 2.418 106 G HA2 -0.212 3.749 3.960 0.002 0.000 0.217 106 G HA3 -0.212 3.749 3.960 0.002 0.000 0.217 106 G C 1.754 176.799 174.900 0.241 0.000 1.158 106 G CA 0.894 46.056 45.100 0.103 0.000 0.771 106 G HN 0.357 nan 8.290 nan 0.000 0.545 107 S N 0.433 116.218 115.700 0.142 0.000 2.370 107 S HA -0.125 4.346 4.470 0.002 0.000 0.226 107 S C 2.139 176.801 174.600 0.103 0.000 1.033 107 S CA 1.620 59.894 58.200 0.123 0.000 1.011 107 S CB -0.197 63.056 63.200 0.088 0.000 0.852 107 S HN 0.620 nan 8.310 nan 0.000 0.457 108 E N 1.216 121.488 120.200 0.120 0.000 2.077 108 E HA -0.084 4.268 4.350 0.002 0.000 0.193 108 E C 1.855 178.508 176.600 0.089 0.000 0.989 108 E CA 1.049 57.534 56.400 0.140 0.000 0.800 108 E CB -0.273 29.588 29.700 0.268 0.000 0.746 108 E HN 0.504 nan 8.360 nan 0.000 0.452 109 I N 0.354 120.971 120.570 0.078 0.000 2.179 109 I HA -0.278 3.894 4.170 0.002 0.000 0.242 109 I C 2.344 178.395 176.117 -0.109 0.000 1.088 109 I CA 0.981 62.289 61.300 0.013 0.000 1.357 109 I CB -0.261 37.783 38.000 0.073 0.000 1.051 109 I HN 0.221 nan 8.210 nan 0.000 0.409 110 L N 0.650 121.810 121.223 -0.106 0.000 2.131 110 L HA -0.244 4.097 4.340 0.002 0.000 0.210 110 L C 2.652 179.463 176.870 -0.098 0.000 1.092 110 L CA 1.362 56.104 54.840 -0.164 0.000 0.759 110 L CB -0.487 41.537 42.059 -0.057 0.000 0.903 110 L HN 0.267 nan 8.230 nan 0.000 0.435 111 K N 0.155 120.534 120.400 -0.035 0.000 2.026 111 K HA -0.180 4.141 4.320 0.002 0.000 0.208 111 K C 1.857 178.436 176.600 -0.035 0.000 1.048 111 K CA 1.588 57.863 56.287 -0.020 0.000 0.929 111 K CB 0.029 32.539 32.500 0.017 0.000 0.713 111 K HN 0.285 nan 8.250 nan 0.000 0.439 112 N N 1.073 119.755 118.700 -0.030 0.000 2.244 112 N HA -0.122 4.620 4.740 0.002 0.000 0.183 112 N C 1.906 177.359 175.510 -0.096 0.000 1.016 112 N CA 0.896 53.927 53.050 -0.032 0.000 0.866 112 N CB -0.179 38.312 38.487 0.006 0.000 0.980 112 N HN 0.219 nan 8.380 nan 0.000 0.430 113 L N 0.525 121.641 121.223 -0.178 0.000 2.083 113 L HA -0.090 4.252 4.340 0.002 0.000 0.209 113 L C 2.160 178.908 176.870 -0.203 0.000 1.083 113 L CA 0.797 55.453 54.840 -0.306 0.000 0.752 113 L CB -0.266 41.535 42.059 -0.429 0.000 0.899 113 L HN 0.076 nan 8.230 nan 0.000 0.433 114 S N -0.696 114.924 115.700 -0.133 0.000 2.383 114 S HA -0.199 4.272 4.470 0.002 0.000 0.227 114 S C 1.900 176.470 174.600 -0.050 0.000 1.026 114 S CA 1.114 59.267 58.200 -0.079 0.000 0.981 114 S CB -0.127 63.041 63.200 -0.054 0.000 0.818 114 S HN 0.478 nan 8.310 nan 0.000 0.472 115 Q N 0.322 120.095 119.800 -0.045 0.000 2.123 115 Q HA -0.006 4.336 4.340 0.002 0.000 0.199 115 Q C 2.250 178.239 176.000 -0.018 0.000 0.966 115 Q CA 1.061 56.850 55.803 -0.023 0.000 0.845 115 Q CB -0.315 28.415 28.738 -0.013 0.000 0.907 115 Q HN 0.335 nan 8.270 nan 0.000 0.439 116 V N 1.523 121.419 119.914 -0.030 0.000 2.343 116 V HA -0.210 3.911 4.120 0.002 0.000 0.247 116 V C 1.376 177.493 176.094 0.039 0.000 1.051 116 V CA 1.199 63.503 62.300 0.007 0.000 1.036 116 V CB -0.897 30.919 31.823 -0.012 0.000 0.654 116 V HN 0.354 nan 8.190 nan 0.000 0.451 120 C N 2.510 121.757 119.300 -0.088 0.000 2.576 120 C HA 0.213 4.675 4.460 0.002 0.000 0.267 120 C C 0.335 175.253 174.990 -0.120 0.000 1.364 120 C CA 0.019 58.928 59.018 -0.181 0.000 1.723 120 C CB -0.869 26.648 27.740 -0.372 0.000 1.778 120 C HN 0.324 nan 8.230 nan 0.000 0.572 121 R N -0.792 119.674 120.500 -0.057 0.000 3.261 121 R HA -0.169 4.173 4.340 0.002 0.000 0.257 121 R C -0.535 175.763 176.300 -0.005 0.000 1.014 121 R CA 0.359 56.442 56.100 -0.028 0.000 0.681 121 R CB -2.802 27.477 30.300 -0.035 0.000 1.155 121 R HN 0.523 nan 8.270 nan 0.000 0.424 122 C N -0.142 119.167 119.300 0.015 0.000 2.388 122 C HA 0.304 4.765 4.460 0.002 0.000 0.362 122 C C 2.173 177.179 174.990 0.027 0.000 1.266 122 C CA -0.408 58.636 59.018 0.043 0.000 2.028 122 C CB 1.694 29.488 27.740 0.090 0.000 2.440 122 C HN 0.568 nan 8.230 nan 0.000 0.547 123 S N 0.961 116.673 115.700 0.020 0.000 2.436 123 S HA 0.013 4.484 4.470 0.002 0.000 0.228 123 S C 0.810 175.419 174.600 0.015 0.000 1.014 123 S CA 0.987 59.195 58.200 0.014 0.000 0.950 123 S CB -0.064 63.139 63.200 0.005 0.000 0.784 123 S HN 1.012 nan 8.310 nan 0.000 0.504 127 F N -0.610 119.021 119.950 -0.532 0.000 2.770 127 F HA 0.630 5.159 4.527 0.003 0.000 0.313 127 F C -2.091 173.517 175.800 -0.320 0.000 1.154 127 F CA -1.205 56.451 58.000 -0.574 0.000 0.923 127 F CB 1.000 39.699 39.000 -0.503 0.000 1.301 127 F HN 0.311 nan 8.300 nan 0.000 0.449 128 L N 2.528 123.757 121.223 0.010 0.000 2.322 128 L HA 0.895 5.237 4.340 0.002 0.000 0.279 128 L C -0.820 176.111 176.870 0.103 0.000 1.036 128 L CA -1.327 53.532 54.840 0.032 0.000 0.807 128 L CB 1.788 43.909 42.059 0.103 0.000 1.226 128 L HN 0.594 nan 8.230 nan 0.000 0.433 129 V N 1.265 121.206 119.914 0.046 0.000 2.760 129 V HA 0.521 4.643 4.120 0.002 0.000 0.309 129 V C 0.065 176.123 176.094 -0.060 0.000 1.077 129 V CA -0.872 61.455 62.300 0.044 0.000 0.910 129 V CB 1.887 33.777 31.823 0.113 0.000 1.008 129 V HN 0.877 nan 8.190 nan 0.000 0.424 130 A N 2.341 125.048 122.820 -0.188 0.000 2.477 130 A HA 0.409 4.730 4.320 0.002 0.000 0.246 130 A C 1.228 178.587 177.584 -0.375 0.000 1.078 130 A CA 0.372 52.206 52.037 -0.337 0.000 0.770 130 A CB 0.204 18.764 19.000 -0.732 0.000 1.011 130 A HN 1.200 nan 8.150 nan 0.000 0.494 131 E N 2.214 122.314 120.200 -0.166 0.000 2.160 131 E HA -0.228 4.123 4.350 0.002 0.000 0.195 131 E C 1.342 177.925 176.600 -0.028 0.000 0.991 131 E CA 1.963 58.338 56.400 -0.041 0.000 0.810 131 E CB -0.349 29.400 29.700 0.081 0.000 0.742 131 E HN 0.885 nan 8.360 nan 0.000 0.466 132 W N 0.719 122.054 121.300 0.058 0.000 3.256 132 W HA 0.245 4.906 4.660 0.002 0.000 0.269 132 W C 0.118 176.672 176.519 0.059 0.000 1.310 132 W CA -0.117 57.259 57.345 0.051 0.000 1.673 132 W CB -1.017 28.467 29.460 0.041 0.000 1.115 132 W HN 0.019 nan 8.180 nan 0.000 0.686 133 N N 2.626 120.965 118.700 -0.601 0.000 3.124 133 N HA -0.032 4.709 4.740 0.002 0.000 0.284 133 N C 1.166 176.608 175.510 -0.112 0.000 1.209 133 N CA -0.051 52.740 53.050 -0.430 0.000 1.149 133 N CB 0.312 38.408 38.487 -0.650 0.000 1.434 133 N HN -0.143 nan 8.380 nan 0.000 0.529 134 E N 1.949 122.157 120.200 0.012 0.000 2.118 134 E HA -0.123 4.229 4.350 0.002 0.000 0.195 134 E C -1.045 175.586 176.600 0.051 0.000 0.992 134 E CA 1.515 57.943 56.400 0.047 0.000 0.804 134 E CB -0.459 29.286 29.700 0.075 0.000 0.741 134 E HN 0.544 nan 8.360 nan 0.000 0.458 135 P HA -0.108 nan 4.420 nan 0.000 0.216 135 P C 1.421 178.747 177.300 0.043 0.000 1.153 135 P CA 1.620 64.746 63.100 0.043 0.000 0.848 135 P CB -0.084 31.635 31.700 0.032 0.000 0.787 136 S N -1.212 114.494 115.700 0.009 0.000 2.371 136 S HA -0.085 4.387 4.470 0.002 0.000 0.224 136 S C 1.859 176.567 174.600 0.180 0.000 1.029 136 S CA 0.796 58.996 58.200 0.001 0.000 0.978 136 S CB -1.012 62.175 63.200 -0.022 0.000 0.833 136 S HN -0.059 nan 8.310 nan 0.000 0.466 137 I N 2.127 122.792 120.570 0.159 0.000 2.248 137 I HA -0.215 3.956 4.170 0.002 0.000 0.248 137 I C 2.082 178.325 176.117 0.211 0.000 1.107 137 I CA 1.119 62.542 61.300 0.204 0.000 1.373 137 I CB -0.372 37.691 38.000 0.104 0.000 1.055 137 I HN 0.359 nan 8.210 nan 0.000 0.418 138 N N 0.287 119.077 118.700 0.151 0.000 2.333 138 N HA -0.128 4.614 4.740 0.002 0.000 0.178 138 N C 1.782 177.364 175.510 0.121 0.000 1.018 138 N CA 0.892 54.013 53.050 0.119 0.000 0.882 138 N CB -0.237 38.297 38.487 0.079 0.000 0.984 138 N HN 0.288 nan 8.380 nan 0.000 0.434 139 F N 1.270 121.191 119.950 -0.048 0.000 2.126 139 F HA -0.217 4.312 4.527 0.002 0.000 0.299 139 F C 1.791 177.528 175.800 -0.105 0.000 1.096 139 F CA 1.459 59.369 58.000 -0.151 0.000 1.255 139 F CB -0.308 38.497 39.000 -0.326 0.000 0.997 139 F HN -0.069 nan 8.300 nan 0.000 0.479 140 Y N 0.470 120.928 120.300 0.264 0.000 2.286 140 Y HA 0.012 4.564 4.550 0.003 0.000 0.293 140 Y C 2.375 178.329 175.900 0.090 0.000 1.124 140 Y CA 1.111 59.321 58.100 0.182 0.000 1.178 140 Y CB -0.730 37.951 38.460 0.369 0.000 1.010 140 Y HN -0.017 nan 8.280 nan 0.000 0.536 141 K N 0.043 120.587 120.400 0.241 0.000 2.097 141 K HA -0.148 4.174 4.320 0.002 0.000 0.206 141 K C 2.087 178.721 176.600 0.055 0.000 1.049 141 K CA 1.093 57.458 56.287 0.129 0.000 0.933 141 K CB -0.160 32.400 32.500 0.099 0.000 0.717 141 K HN 0.206 nan 8.250 nan 0.000 0.442 142 R N 0.475 120.978 120.500 0.005 0.000 2.249 142 R HA -0.086 4.255 4.340 0.002 0.000 0.230 142 R C 1.310 177.565 176.300 -0.075 0.000 1.121 142 R CA 1.028 57.095 56.100 -0.055 0.000 0.997 142 R CB 0.009 30.239 30.300 -0.116 0.000 0.867 142 R HN 0.085 nan 8.270 nan 0.000 0.465 143 R N -0.943 119.520 120.500 -0.062 0.000 2.466 143 R HA 0.127 4.469 4.340 0.002 0.000 0.279 143 R C 0.570 176.886 176.300 0.026 0.000 0.976 143 R CA 0.434 56.506 56.100 -0.047 0.000 1.081 143 R CB 1.101 31.352 30.300 -0.083 0.000 1.215 143 R HN 0.295 nan 8.270 nan 0.000 0.546 144 G N 0.168 108.991 108.800 0.038 0.000 2.141 144 G HA2 -0.293 3.668 3.960 0.002 0.000 0.242 144 G HA3 -0.293 3.668 3.960 0.002 0.000 0.242 144 G C 0.191 175.132 174.900 0.068 0.000 0.982 144 G CA -0.015 45.112 45.100 0.045 0.000 0.662 144 G HN 0.479 nan 8.290 nan 0.000 0.527 145 A N -0.092 122.797 122.820 0.116 0.000 2.351 145 A HA 0.852 5.173 4.320 0.002 0.000 0.257 145 A C 0.748 178.354 177.584 0.038 0.000 1.087 145 A CA 0.867 52.968 52.037 0.107 0.000 0.798 145 A CB 0.804 19.957 19.000 0.255 0.000 1.033 145 A HN 2.015 nan 8.150 nan 0.000 0.488 146 S N 0.411 116.089 115.700 -0.037 0.000 2.568 146 S HA 0.485 4.957 4.470 0.002 0.000 0.293 146 S C -1.004 173.538 174.600 -0.096 0.000 1.089 146 S CA -0.695 57.482 58.200 -0.038 0.000 0.945 146 S CB 1.759 64.943 63.200 -0.027 0.000 1.077 146 S HN 0.634 nan 8.310 nan 0.000 0.485 147 D N 1.924 122.290 120.400 -0.057 0.000 2.453 147 D HA 0.129 4.770 4.640 0.002 0.000 0.223 147 D C 0.840 177.110 176.300 -0.050 0.000 1.183 147 D CA -0.559 53.399 54.000 -0.069 0.000 0.933 147 D CB 0.605 41.392 40.800 -0.022 0.000 1.038 147 D HN 0.494 nan 8.370 nan 0.000 0.513 148 L N 3.451 124.618 121.223 -0.093 0.000 2.141 148 L HA -0.100 4.241 4.340 0.002 0.000 0.209 148 L C 2.019 178.958 176.870 0.115 0.000 1.094 148 L CA 1.473 56.308 54.840 -0.008 0.000 0.763 148 L CB -0.564 41.429 42.059 -0.110 0.000 0.908 148 L HN 0.245 nan 8.230 nan 0.000 0.437 149 S N -0.844 114.901 115.700 0.075 0.000 2.359 149 S HA -0.169 4.302 4.470 0.002 0.000 0.224 149 S C 1.935 176.592 174.600 0.094 0.000 1.035 149 S CA 1.677 59.965 58.200 0.147 0.000 1.018 149 S CB -0.226 63.031 63.200 0.095 0.000 0.876 149 S HN 0.634 nan 8.310 nan 0.000 0.448 150 S N 0.865 116.593 115.700 0.047 0.000 2.425 150 S HA 0.067 4.539 4.470 0.002 0.000 0.225 150 S C 1.702 176.307 174.600 0.008 0.000 1.024 150 S CA 0.347 58.561 58.200 0.023 0.000 0.951 150 S CB -0.116 63.096 63.200 0.019 0.000 0.796 150 S HN 0.510 nan 8.310 nan 0.000 0.498 151 E N 1.182 121.393 120.200 0.018 0.000 2.107 151 E HA -0.050 4.302 4.350 0.002 0.000 0.191 151 E C 1.338 177.935 176.600 -0.005 0.000 0.982 151 E CA 0.801 57.206 56.400 0.008 0.000 0.809 151 E CB 0.016 29.726 29.700 0.016 0.000 0.756 151 E HN 0.527 nan 8.360 nan 0.000 0.459 152 E N -0.604 119.607 120.200 0.018 0.000 2.498 152 E HA 0.127 4.479 4.350 0.002 0.000 0.203 152 E C 0.132 176.536 176.600 -0.326 0.000 1.013 152 E CA 0.090 56.450 56.400 -0.068 0.000 0.927 152 E CB 1.221 31.006 29.700 0.143 0.000 1.012 152 E HN 0.257 nan 8.360 nan 0.000 0.482 153 G N 1.918 110.594 108.800 -0.208 0.000 2.324 153 G HA2 -0.242 3.719 3.960 0.002 0.000 0.292 153 G HA3 -0.242 3.719 3.960 0.002 0.000 0.292 153 G C -0.771 173.891 174.900 -0.395 0.000 1.079 153 G CA -0.014 44.928 45.100 -0.263 0.000 1.026 153 G HN 0.165 nan 8.290 nan 0.000 0.506 154 W N -0.568 120.754 121.300 0.037 0.000 2.573 154 W HA 0.761 5.421 4.660 0.001 0.000 0.326 154 W C 0.668 177.241 176.519 0.090 0.000 1.049 154 W CA -1.176 56.207 57.345 0.063 0.000 1.220 154 W CB 1.465 30.964 29.460 0.065 0.000 1.373 154 W HN 0.205 nan 8.180 nan 0.000 0.507 155 R N 2.421 123.163 120.500 0.403 0.000 2.599 155 R HA 0.496 4.837 4.340 0.002 0.000 0.295 155 R C -1.192 175.382 176.300 0.457 0.000 0.963 155 R CA -1.361 54.965 56.100 0.375 0.000 0.883 155 R CB 2.003 32.566 30.300 0.439 0.000 1.171 155 R HN 0.350 nan 8.270 nan 0.000 0.450 156 L N 3.436 124.860 121.223 0.336 0.000 2.319 156 L HA 0.430 4.771 4.340 0.002 0.000 0.280 156 L C -1.320 175.766 176.870 0.360 0.000 1.099 156 L CA 0.382 55.406 54.840 0.307 0.000 0.828 156 L CB 0.219 42.387 42.059 0.181 0.000 1.150 156 L HN 0.400 nan 8.230 nan 0.000 0.442 157 F N 4.070 124.065 119.950 0.077 0.000 2.598 157 F HA 0.703 5.232 4.527 0.002 0.000 0.327 157 F C -0.198 175.630 175.800 0.046 0.000 1.057 157 F CA -0.656 57.379 58.000 0.058 0.000 0.957 157 F CB 1.825 40.857 39.000 0.054 0.000 1.278 157 F HN 0.506 nan 8.300 nan 0.000 0.484 158 K N 1.031 121.545 120.400 0.190 0.000 2.532 158 K HA 0.808 5.129 4.320 0.002 0.000 0.265 158 K C -1.989 174.682 176.600 0.118 0.000 0.948 158 K CA -0.697 55.666 56.287 0.127 0.000 0.842 158 K CB 2.409 34.956 32.500 0.078 0.000 1.392 158 K HN 0.582 nan 8.250 nan 0.000 0.436 159 I N 2.438 123.075 120.570 0.112 0.000 2.439 159 I HA 0.206 4.377 4.170 0.002 0.000 0.283 159 I C -0.794 175.418 176.117 0.159 0.000 1.023 159 I CA -0.939 60.441 61.300 0.133 0.000 1.100 159 I CB 1.696 39.762 38.000 0.110 0.000 1.238 159 I HN 0.640 nan 8.210 nan 0.000 0.445 160 D N 4.817 125.353 120.400 0.226 0.000 2.360 160 D HA 0.044 4.685 4.640 0.002 0.000 0.242 160 D C 1.162 177.516 176.300 0.090 0.000 1.184 160 D CA -0.087 53.997 54.000 0.140 0.000 0.930 160 D CB 1.198 42.069 40.800 0.119 0.000 1.161 160 D HN 0.427 nan 8.370 nan 0.000 0.447 161 K N 0.758 121.164 120.400 0.010 0.000 2.059 161 K HA -0.268 4.053 4.320 0.002 0.000 0.212 161 K C 1.765 178.322 176.600 -0.072 0.000 1.050 161 K CA 2.018 58.290 56.287 -0.026 0.000 0.927 161 K CB 0.017 32.492 32.500 -0.043 0.000 0.714 161 K HN 0.554 nan 8.250 nan 0.000 0.447 162 E N -0.817 119.278 120.200 -0.175 0.000 2.130 162 E HA -0.251 4.100 4.350 0.002 0.000 0.196 162 E C 1.671 178.099 176.600 -0.287 0.000 0.998 162 E CA 1.572 57.800 56.400 -0.287 0.000 0.806 162 E CB -0.502 28.924 29.700 -0.456 0.000 0.738 162 E HN 0.460 nan 8.360 nan 0.000 0.459 163 Y N 0.852 121.154 120.300 0.003 0.000 2.337 163 Y HA 0.095 4.646 4.550 0.003 0.000 0.293 163 Y C 2.235 178.138 175.900 0.005 0.000 1.123 163 Y CA 0.527 58.632 58.100 0.007 0.000 1.201 163 Y CB -0.192 38.277 38.460 0.015 0.000 1.011 163 Y HN -0.028 nan 8.280 nan 0.000 0.545 164 L N -0.897 120.400 121.223 0.123 0.000 2.093 164 L HA -0.198 4.143 4.340 0.002 0.000 0.208 164 L C 2.300 179.190 176.870 0.034 0.000 1.085 164 L CA 1.011 55.893 54.840 0.070 0.000 0.755 164 L CB -0.574 41.510 42.059 0.041 0.000 0.904 164 L HN 0.235 nan 8.230 nan 0.000 0.435 165 L N 0.270 121.497 121.223 0.006 0.000 2.056 165 L HA -0.144 4.197 4.340 0.002 0.000 0.207 165 L C 1.907 178.779 176.870 0.003 0.000 1.078 165 L CA 1.175 56.009 54.840 -0.009 0.000 0.749 165 L CB -0.249 41.790 42.059 -0.033 0.000 0.901 165 L HN 0.187 nan 8.230 nan 0.000 0.433 169 T N -1.204 113.353 114.554 0.006 0.000 3.040 169 T HA 0.218 4.569 4.350 0.002 0.000 0.250 169 T C 0.153 174.857 174.700 0.007 0.000 1.058 169 T CA 0.106 62.209 62.100 0.004 0.000 0.988 169 T CB -0.100 68.767 68.868 -0.000 0.000 0.993 169 T HN 0.263 nan 8.240 nan 0.000 0.519 170 E N 3.512 123.720 120.200 0.012 0.000 2.694 170 E HA 0.039 4.390 4.350 0.002 0.000 0.250 170 E C 0.603 177.210 176.600 0.011 0.000 0.963 170 E CA 0.909 57.317 56.400 0.015 0.000 0.949 170 E CB 0.057 29.768 29.700 0.019 0.000 0.911 170 E HN 0.708 nan 8.360 nan 0.000 0.500 171 E N 0.000 120.205 120.200 0.009 0.000 2.725 171 E HA 0.000 4.351 4.350 0.002 0.000 0.291 171 E CA 0.000 56.405 56.400 0.008 0.000 0.976 171 E CB 0.000 29.705 29.700 0.009 0.000 0.812 171 E HN 0.000 nan 8.360 nan 0.000 0.440