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 1vez_1_B DATA FIRST_RESID 1 DATA SEQUENCE SVRKILRMGD PILRKISEPV TEDEIQTKEF KKLIRDMFDT MRHAEGVGLA DATA SEQUENCE APQIGILKQI VVVGSEDNER YPGTPDVPER IILNPVITPL TKDTSGFWEG DATA SEQUENCE CLSVPGMRGY VERPNQIRMQ WMDEKGNQFD ETIDGYKAIV YQHECDHLQG DATA SEQUENCE ILYVDRLKDT KLFGFNETLD S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.588 174.600 -0.020 0.000 1.055 1 S CA 0.000 58.190 58.200 -0.016 0.000 1.107 1 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 2 V N 3.634 123.521 119.914 -0.046 0.000 2.488 2 V HA 0.395 4.515 4.120 -0.000 0.000 0.277 2 V C 0.396 176.472 176.094 -0.029 0.000 1.046 2 V CA -0.147 62.125 62.300 -0.046 0.000 0.986 2 V CB 0.443 32.187 31.823 -0.133 0.000 0.989 2 V HN 0.641 nan 8.190 nan 0.000 0.475 3 R N 3.287 123.781 120.500 -0.010 0.000 2.643 3 R HA 0.451 4.791 4.340 -0.000 0.000 0.272 3 R C -0.165 176.139 176.300 0.007 0.000 0.995 3 R CA -1.017 55.078 56.100 -0.007 0.000 1.032 3 R CB 1.496 31.788 30.300 -0.013 0.000 1.126 3 R HN 0.613 nan 8.270 nan 0.000 0.505 4 K N 1.913 122.318 120.400 0.008 0.000 2.350 4 K HA 0.183 4.503 4.320 -0.000 0.000 0.279 4 K C -0.311 176.299 176.600 0.018 0.000 1.027 4 K CA -0.145 56.154 56.287 0.020 0.000 0.969 4 K CB 0.454 32.965 32.500 0.017 0.000 0.954 4 K HN 0.435 nan 8.250 nan 0.000 0.474 5 I N 6.000 126.587 120.570 0.030 0.000 2.342 5 I HA 0.124 4.294 4.170 -0.000 0.000 0.291 5 I C 0.113 176.247 176.117 0.028 0.000 1.010 5 I CA -0.714 60.599 61.300 0.023 0.000 1.308 5 I CB 0.993 39.015 38.000 0.036 0.000 1.400 5 I HN 0.460 nan 8.210 nan 0.000 0.488 6 L N 6.697 127.930 121.223 0.018 0.000 2.397 6 L HA 0.336 4.676 4.340 -0.000 0.000 0.271 6 L C 0.446 177.344 176.870 0.046 0.000 1.148 6 L CA -0.524 54.332 54.840 0.027 0.000 0.825 6 L CB 0.101 42.170 42.059 0.017 0.000 1.117 6 L HN 0.531 nan 8.230 nan 0.000 0.456 7 R N 2.746 123.277 120.500 0.052 0.000 2.536 7 R HA 0.383 4.723 4.340 -0.000 0.000 0.279 7 R C -0.187 176.151 176.300 0.064 0.000 1.001 7 R CA -1.021 55.120 56.100 0.068 0.000 1.027 7 R CB 1.377 31.716 30.300 0.066 0.000 1.096 7 R HN 0.632 nan 8.270 nan 0.000 0.502 8 M N 1.063 120.707 119.600 0.073 0.000 2.261 8 M HA 0.013 4.493 4.480 -0.000 0.000 0.350 8 M C 0.687 177.012 176.300 0.042 0.000 1.343 8 M CA 2.208 57.539 55.300 0.053 0.000 1.003 8 M CB 0.196 32.822 32.600 0.042 0.000 1.848 8 M HN 0.952 nan 8.290 nan 0.000 0.456 9 G N 2.980 111.799 108.800 0.031 0.000 2.481 9 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.200 9 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.200 9 G C -0.217 174.698 174.900 0.024 0.000 1.012 9 G CA -0.015 45.101 45.100 0.027 0.000 0.676 9 G HN 0.733 nan 8.290 nan 0.000 0.488 10 D N 2.698 123.115 120.400 0.028 0.000 2.371 10 D HA 0.315 4.955 4.640 -0.000 0.000 0.256 10 D C -0.316 175.996 176.300 0.021 0.000 1.193 10 D CA -1.109 52.906 54.000 0.024 0.000 0.881 10 D CB 1.799 42.615 40.800 0.026 0.000 1.143 10 D HN 0.191 nan 8.370 nan 0.000 0.473 11 P HA -0.150 nan 4.420 nan 0.000 0.223 11 P C 1.732 179.040 177.300 0.014 0.000 1.144 11 P CA 0.330 63.438 63.100 0.013 0.000 0.783 11 P CB 0.444 32.150 31.700 0.010 0.000 0.771 12 I N -0.095 120.485 120.570 0.016 0.000 2.208 12 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 12 I C 2.465 178.596 176.117 0.023 0.000 1.097 12 I CA 1.164 62.474 61.300 0.016 0.000 1.363 12 I CB -1.477 36.531 38.000 0.014 0.000 1.051 12 I HN -0.005 nan 8.210 nan 0.000 0.413 13 L N -0.109 121.133 121.223 0.032 0.000 2.450 13 L HA -0.170 4.170 4.340 -0.000 0.000 0.224 13 L C 1.973 178.871 176.870 0.046 0.000 1.149 13 L CA 0.813 55.686 54.840 0.055 0.000 0.816 13 L CB -0.467 41.635 42.059 0.072 0.000 0.932 13 L HN 0.153 nan 8.230 nan 0.000 0.449 14 R N -0.578 119.936 120.500 0.022 0.000 2.397 14 R HA 0.168 4.508 4.340 -0.000 0.000 0.241 14 R C 0.129 176.432 176.300 0.005 0.000 0.914 14 R CA 0.101 56.206 56.100 0.007 0.000 1.071 14 R CB 0.207 30.506 30.300 -0.003 0.000 1.116 14 R HN 0.178 nan 8.270 nan 0.000 0.524 15 K N 0.049 120.456 120.400 0.012 0.000 2.090 15 K HA 0.288 4.608 4.320 -0.000 0.000 0.250 15 K C -0.228 176.379 176.600 0.012 0.000 1.004 15 K CA -0.615 55.678 56.287 0.010 0.000 0.919 15 K CB 1.466 33.972 32.500 0.011 0.000 1.045 15 K HN -0.026 nan 8.250 nan 0.000 0.471 16 I N 0.655 121.230 120.570 0.009 0.000 2.440 16 I HA 0.070 4.240 4.170 -0.000 0.000 0.294 16 I C -0.434 175.692 176.117 0.014 0.000 0.995 16 I CA -0.014 61.292 61.300 0.010 0.000 1.306 16 I CB 1.305 39.308 38.000 0.005 0.000 1.407 16 I HN 0.496 nan 8.210 nan 0.000 0.501 17 S N 5.907 121.617 115.700 0.018 0.000 2.562 17 S HA 0.272 4.742 4.470 -0.000 0.000 0.275 17 S C -0.495 174.118 174.600 0.021 0.000 1.281 17 S CA -0.738 57.475 58.200 0.022 0.000 1.045 17 S CB 0.878 64.094 63.200 0.027 0.000 0.962 17 S HN 0.507 nan 8.310 nan 0.000 0.503 18 E N 3.524 123.738 120.200 0.022 0.000 2.343 18 E HA 0.280 4.630 4.350 -0.000 0.000 0.269 18 E C -2.254 174.362 176.600 0.026 0.000 1.047 18 E CA -2.227 54.185 56.400 0.021 0.000 0.874 18 E CB 0.339 30.050 29.700 0.019 0.000 1.033 18 E HN 0.346 nan 8.360 nan 0.000 0.409 19 P HA 0.027 nan 4.420 nan 0.000 0.274 19 P C -0.083 177.227 177.300 0.018 0.000 1.237 19 P CA -0.315 62.798 63.100 0.023 0.000 0.793 19 P CB 0.739 32.448 31.700 0.015 0.000 0.977 20 V N -0.878 119.047 119.914 0.017 0.000 2.539 20 V HA 0.595 4.715 4.120 -0.000 0.000 0.292 20 V C 0.468 176.530 176.094 -0.054 0.000 1.045 20 V CA -0.472 61.820 62.300 -0.012 0.000 0.945 20 V CB 0.622 32.438 31.823 -0.011 0.000 0.993 20 V HN 0.735 nan 8.190 nan 0.000 0.464 21 T N 0.156 114.663 114.554 -0.078 0.000 2.902 21 T HA 0.449 4.799 4.350 -0.000 0.000 0.280 21 T C 0.707 175.331 174.700 -0.128 0.000 0.992 21 T CA -0.006 62.045 62.100 -0.081 0.000 1.015 21 T CB 1.639 70.472 68.868 -0.059 0.000 1.044 21 T HN 0.769 nan 8.240 nan 0.000 0.520 22 E N 0.237 120.376 120.200 -0.101 0.000 2.110 22 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 22 E C 1.573 178.102 176.600 -0.118 0.000 0.988 22 E CA 1.381 57.714 56.400 -0.111 0.000 0.804 22 E CB -0.027 29.626 29.700 -0.078 0.000 0.745 22 E HN 0.644 nan 8.360 nan 0.000 0.458 23 D N 0.140 120.486 120.400 -0.091 0.000 2.097 23 D HA -0.172 4.468 4.640 -0.000 0.000 0.195 23 D C 1.741 177.981 176.300 -0.100 0.000 0.989 23 D CA 0.827 54.783 54.000 -0.074 0.000 0.827 23 D CB -0.216 40.556 40.800 -0.048 0.000 0.966 23 D HN 0.252 nan 8.370 nan 0.000 0.456 24 E N 0.598 120.722 120.200 -0.128 0.000 2.070 24 E HA -0.182 4.168 4.350 -0.000 0.000 0.197 24 E C 2.282 178.689 176.600 -0.321 0.000 1.004 24 E CA 1.056 57.362 56.400 -0.158 0.000 0.805 24 E CB -0.188 29.419 29.700 -0.154 0.000 0.744 24 E HN 0.426 nan 8.360 nan 0.000 0.451 25 I N -1.503 118.715 120.570 -0.588 0.000 3.010 25 I HA -0.205 3.965 4.170 -0.000 0.000 0.271 25 I C 1.517 177.475 176.117 -0.266 0.000 1.293 25 I CA 1.101 61.816 61.300 -0.976 0.000 1.452 25 I CB -0.221 37.310 38.000 -0.781 0.000 1.082 25 I HN 0.074 nan 8.210 nan 0.000 0.484 26 Q N 1.423 121.151 119.800 -0.119 0.000 2.384 26 Q HA 0.087 4.427 4.340 -0.000 0.000 0.207 26 Q C 0.918 176.952 176.000 0.056 0.000 0.904 26 Q CA 0.572 56.374 55.803 -0.002 0.000 0.933 26 Q CB 0.387 29.113 28.738 -0.019 0.000 1.077 26 Q HN 0.728 nan 8.270 nan 0.000 0.522 27 T N -2.016 112.579 114.554 0.068 0.000 2.860 27 T HA 0.250 4.600 4.350 -0.000 0.000 0.299 27 T C 1.246 176.032 174.700 0.144 0.000 1.045 27 T CA 0.267 62.425 62.100 0.096 0.000 1.071 27 T CB 1.320 70.243 68.868 0.092 0.000 0.985 27 T HN 0.141 nan 8.240 nan 0.000 0.537 28 K N 0.721 121.181 120.400 0.099 0.000 2.097 28 K HA -0.035 4.285 4.320 -0.000 0.000 0.205 28 K C 2.097 178.751 176.600 0.090 0.000 1.050 28 K CA 1.869 58.208 56.287 0.087 0.000 0.938 28 K CB -1.231 31.302 32.500 0.055 0.000 0.718 28 K HN 0.932 nan 8.250 nan 0.000 0.442 29 E N -1.035 119.222 120.200 0.094 0.000 2.085 29 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 29 E C 1.875 178.534 176.600 0.099 0.000 0.994 29 E CA 1.426 57.874 56.400 0.081 0.000 0.801 29 E CB -0.253 29.495 29.700 0.080 0.000 0.743 29 E HN 0.605 nan 8.360 nan 0.000 0.453 30 F N 1.498 121.462 119.950 0.024 0.000 2.102 30 F HA -0.117 4.410 4.527 -0.000 0.000 0.298 30 F C 1.916 177.741 175.800 0.040 0.000 1.105 30 F CA 1.557 59.574 58.000 0.029 0.000 1.239 30 F CB 0.015 39.033 39.000 0.029 0.000 0.991 30 F HN -0.127 nan 8.300 nan 0.000 0.474 31 K N 0.081 120.520 120.400 0.066 0.000 2.097 31 K HA -0.213 4.107 4.320 -0.000 0.000 0.205 31 K C 2.045 178.603 176.600 -0.071 0.000 1.050 31 K CA 1.520 57.798 56.287 -0.015 0.000 0.938 31 K CB -0.239 32.322 32.500 0.102 0.000 0.718 31 K HN 0.145 nan 8.250 nan 0.000 0.442 32 K N 1.829 122.207 120.400 -0.036 0.000 2.026 32 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 32 K C 1.975 178.533 176.600 -0.071 0.000 1.048 32 K CA 1.052 57.321 56.287 -0.030 0.000 0.929 32 K CB -0.485 32.011 32.500 -0.006 0.000 0.713 32 K HN 0.013 nan 8.250 nan 0.000 0.439 33 L N 0.775 121.922 121.223 -0.126 0.000 1.989 33 L HA -0.131 4.209 4.340 -0.000 0.000 0.211 33 L C 2.066 178.818 176.870 -0.197 0.000 1.071 33 L CA 1.722 56.466 54.840 -0.159 0.000 0.749 33 L CB -0.616 41.326 42.059 -0.194 0.000 0.890 33 L HN 0.282 nan 8.230 nan 0.000 0.431 34 I N -0.063 120.315 120.570 -0.320 0.000 2.208 34 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 34 I C 2.715 178.860 176.117 0.047 0.000 1.097 34 I CA 1.513 62.686 61.300 -0.211 0.000 1.363 34 I CB -1.401 36.461 38.000 -0.229 0.000 1.051 34 I HN 0.501 nan 8.210 nan 0.000 0.413 35 R N 1.228 121.753 120.500 0.042 0.000 2.073 35 R HA -0.197 4.143 4.340 -0.000 0.000 0.234 35 R C 1.708 178.063 176.300 0.092 0.000 1.134 35 R CA 1.999 58.162 56.100 0.105 0.000 0.952 35 R CB -0.303 30.020 30.300 0.039 0.000 0.850 35 R HN 0.294 nan 8.270 nan 0.000 0.433 36 D N 0.551 120.962 120.400 0.018 0.000 2.117 36 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 36 D C 2.076 178.375 176.300 -0.002 0.000 0.987 36 D CA 1.401 55.404 54.000 0.005 0.000 0.829 36 D CB -0.250 40.536 40.800 -0.022 0.000 0.961 36 D HN 0.295 nan 8.370 nan 0.000 0.460 37 M N -0.644 118.922 119.600 -0.057 0.000 2.108 37 M HA -0.144 4.336 4.480 -0.000 0.000 0.261 37 M C 2.041 178.268 176.300 -0.121 0.000 1.066 37 M CA 1.288 56.509 55.300 -0.133 0.000 1.107 37 M CB -0.332 32.117 32.600 -0.252 0.000 1.356 37 M HN -0.024 nan 8.290 nan 0.000 0.406 38 F N 0.671 120.605 119.950 -0.027 0.000 2.186 38 F HA -0.233 4.294 4.527 -0.000 0.000 0.299 38 F C 2.165 177.971 175.800 0.011 0.000 1.090 38 F CA 1.028 59.023 58.000 -0.007 0.000 1.307 38 F CB -0.297 38.697 39.000 -0.011 0.000 1.019 38 F HN 0.162 nan 8.300 nan 0.000 0.489 39 D N -0.414 120.100 120.400 0.189 0.000 2.084 39 D HA -0.139 4.501 4.640 -0.000 0.000 0.194 39 D C 2.289 178.659 176.300 0.116 0.000 0.990 39 D CA 1.870 55.943 54.000 0.122 0.000 0.826 39 D CB -0.828 40.011 40.800 0.065 0.000 0.971 39 D HN 0.146 nan 8.370 nan 0.000 0.453 40 T N 1.129 115.730 114.554 0.077 0.000 2.652 40 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 40 T C 1.975 176.734 174.700 0.098 0.000 1.039 40 T CA 1.363 63.511 62.100 0.079 0.000 1.153 40 T CB -0.282 68.601 68.868 0.025 0.000 0.863 40 T HN 0.168 nan 8.240 nan 0.000 0.428 41 M N 0.667 120.301 119.600 0.056 0.000 2.117 41 M HA -0.136 4.344 4.480 -0.000 0.000 0.262 41 M C 2.380 178.736 176.300 0.094 0.000 1.065 41 M CA 1.677 57.008 55.300 0.051 0.000 1.114 41 M CB -0.084 32.515 32.600 -0.001 0.000 1.361 41 M HN 0.085 nan 8.290 nan 0.000 0.408 42 R N -1.101 119.478 120.500 0.132 0.000 2.073 42 R HA -0.183 4.157 4.340 -0.000 0.000 0.234 42 R C 2.518 178.889 176.300 0.117 0.000 1.134 42 R CA 1.718 57.895 56.100 0.129 0.000 0.952 42 R CB -0.956 29.430 30.300 0.143 0.000 0.850 42 R HN 0.606 nan 8.270 nan 0.000 0.433 43 H N 0.335 119.436 119.070 0.051 0.000 2.387 43 H HA -0.032 4.524 4.556 -0.000 0.000 0.299 43 H C 1.274 176.625 175.328 0.037 0.000 1.090 43 H CA 1.554 57.626 56.048 0.039 0.000 1.332 43 H CB 0.219 30.000 29.762 0.033 0.000 1.386 43 H HN 0.254 nan 8.280 nan 0.000 0.516 44 A N 0.605 123.404 122.820 -0.035 0.000 2.251 44 A HA 0.015 4.335 4.320 -0.000 0.000 0.209 44 A C 0.888 178.451 177.584 -0.035 0.000 1.187 44 A CA 0.806 52.800 52.037 -0.071 0.000 0.823 44 A CB -0.157 18.860 19.000 0.029 0.000 0.846 44 A HN 0.577 nan 8.150 nan 0.000 0.486 45 E N -1.489 118.703 120.200 -0.014 0.000 2.476 45 E HA -0.159 4.191 4.350 -0.000 0.000 0.251 45 E C 0.469 177.115 176.600 0.076 0.000 1.130 45 E CA 0.727 57.140 56.400 0.022 0.000 0.736 45 E CB -1.848 27.846 29.700 -0.011 0.000 1.298 45 E HN 0.741 nan 8.360 nan 0.000 0.400 46 G N -0.906 107.945 108.800 0.086 0.000 2.528 46 G HA2 0.422 4.382 3.960 -0.000 0.000 0.289 46 G HA3 0.422 4.382 3.960 -0.000 0.000 0.289 46 G C 0.594 175.560 174.900 0.111 0.000 1.192 46 G CA -0.170 44.999 45.100 0.116 0.000 0.921 46 G HN 0.484 nan 8.290 nan 0.000 0.512 47 V N -0.009 119.958 119.914 0.088 0.000 3.661 47 V HA 0.571 4.691 4.120 -0.000 0.000 0.271 47 V C 0.975 177.050 176.094 -0.031 0.000 1.315 47 V CA 1.266 63.587 62.300 0.036 0.000 1.072 47 V CB -0.149 31.671 31.823 -0.005 0.000 0.830 47 V HN 1.113 nan 8.190 nan 0.000 0.443 48 G N -0.029 108.747 108.800 -0.040 0.000 2.646 48 G HA2 0.591 4.551 3.960 -0.000 0.000 0.291 48 G HA3 0.591 4.551 3.960 -0.000 0.000 0.291 48 G C -2.349 172.527 174.900 -0.040 0.000 1.445 48 G CA -0.392 44.677 45.100 -0.053 0.000 0.814 48 G HN 0.326 nan 8.290 nan 0.000 0.495 49 L N 0.214 121.393 121.223 -0.074 0.000 2.565 49 L HA 0.820 5.160 4.340 -0.000 0.000 0.261 49 L C -0.457 176.338 176.870 -0.125 0.000 0.932 49 L CA -0.342 54.440 54.840 -0.098 0.000 0.878 49 L CB 1.792 43.779 42.059 -0.121 0.000 1.333 49 L HN 1.310 nan 8.230 nan 0.000 0.409 50 A N 3.227 125.954 122.820 -0.156 0.000 2.324 50 A HA 0.791 5.111 4.320 -0.000 0.000 0.330 50 A C 1.065 178.569 177.584 -0.133 0.000 1.165 50 A CA -0.018 51.944 52.037 -0.124 0.000 0.813 50 A CB 1.402 20.356 19.000 -0.077 0.000 1.197 50 A HN 1.402 nan 8.150 nan 0.000 0.484 51 A N 2.772 125.541 122.820 -0.084 0.000 1.927 51 A HA -0.092 4.228 4.320 -0.000 0.000 0.220 51 A C -0.345 177.204 177.584 -0.059 0.000 1.185 51 A CA 2.430 54.428 52.037 -0.065 0.000 0.639 51 A CB -1.721 17.262 19.000 -0.027 0.000 0.820 51 A HN 0.608 nan 8.150 nan 0.000 0.451 52 P HA -0.199 nan 4.420 nan 0.000 0.216 52 P C 1.310 178.571 177.300 -0.064 0.000 1.150 52 P CA 1.572 64.650 63.100 -0.037 0.000 0.843 52 P CB -0.191 31.504 31.700 -0.008 0.000 0.787 53 Q N -0.865 118.852 119.800 -0.139 0.000 2.297 53 Q HA -0.138 4.202 4.340 -0.000 0.000 0.208 53 Q C 1.208 177.168 176.000 -0.067 0.000 0.981 53 Q CA 1.072 56.793 55.803 -0.136 0.000 0.876 53 Q CB -0.568 28.031 28.738 -0.231 0.000 0.921 53 Q HN 0.427 nan 8.270 nan 0.000 0.446 54 I N -5.013 115.522 120.570 -0.059 0.000 3.927 54 I HA 0.490 4.660 4.170 -0.000 0.000 0.332 54 I C 0.827 176.930 176.117 -0.022 0.000 1.485 54 I CA 0.224 61.503 61.300 -0.035 0.000 1.131 54 I CB 0.742 38.718 38.000 -0.040 0.000 1.092 54 I HN 0.035 nan 8.210 nan 0.000 0.410 55 G N 1.281 110.070 108.800 -0.019 0.000 2.157 55 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.239 55 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.239 55 G C -0.092 174.805 174.900 -0.004 0.000 0.982 55 G CA 0.033 45.129 45.100 -0.007 0.000 0.650 55 G HN 0.284 nan 8.290 nan 0.000 0.527 56 I N 1.434 121.998 120.570 -0.009 0.000 2.355 56 I HA 0.353 4.523 4.170 -0.000 0.000 0.288 56 I C 0.881 177.003 176.117 0.007 0.000 0.999 56 I CA -1.023 60.278 61.300 0.002 0.000 1.163 56 I CB 1.232 39.233 38.000 0.001 0.000 1.316 56 I HN -0.013 nan 8.210 nan 0.000 0.454 57 L N 7.024 128.256 121.223 0.014 0.000 2.533 57 L HA 0.182 4.522 4.340 -0.000 0.000 0.239 57 L C 0.418 177.304 176.870 0.026 0.000 1.376 57 L CA 0.101 54.952 54.840 0.018 0.000 1.240 57 L CB -0.600 41.469 42.059 0.017 0.000 1.487 57 L HN 0.450 nan 8.230 nan 0.000 0.419 58 K N 1.005 121.424 120.400 0.032 0.000 2.426 58 K HA 0.317 4.637 4.320 -0.000 0.000 0.251 58 K C -0.496 176.133 176.600 0.048 0.000 0.941 58 K CA -0.752 55.564 56.287 0.048 0.000 0.808 58 K CB 2.333 34.878 32.500 0.075 0.000 1.265 58 K HN 0.197 nan 8.250 nan 0.000 0.432 59 Q N 2.165 121.996 119.800 0.053 0.000 3.107 59 Q HA 0.202 4.542 4.340 -0.000 0.000 0.268 59 Q C -0.327 175.714 176.000 0.067 0.000 1.382 59 Q CA 0.375 56.207 55.803 0.050 0.000 0.927 59 Q CB -0.589 28.176 28.738 0.045 0.000 1.755 59 Q HN 0.303 nan 8.270 nan 0.000 0.545 60 I N 0.775 121.379 120.570 0.056 0.000 2.436 60 I HA 0.441 4.611 4.170 -0.000 0.000 0.289 60 I C -0.534 175.572 176.117 -0.018 0.000 1.010 60 I CA -1.026 60.309 61.300 0.058 0.000 1.098 60 I CB 1.866 39.912 38.000 0.077 0.000 1.266 60 I HN -0.008 nan 8.210 nan 0.000 0.434 61 V N 6.355 126.241 119.914 -0.046 0.000 2.841 61 V HA 0.555 4.675 4.120 -0.000 0.000 0.310 61 V C -0.524 175.469 176.094 -0.169 0.000 1.090 61 V CA -0.725 61.511 62.300 -0.106 0.000 0.930 61 V CB 2.727 34.488 31.823 -0.103 0.000 1.014 61 V HN 0.509 nan 8.190 nan 0.000 0.425 62 V N 2.891 122.653 119.914 -0.253 0.000 2.735 62 V HA 0.998 5.118 4.120 -0.000 0.000 0.310 62 V C -0.537 175.418 176.094 -0.232 0.000 1.061 62 V CA -0.698 61.365 62.300 -0.393 0.000 0.913 62 V CB 1.647 32.855 31.823 -1.025 0.000 1.005 62 V HN 1.013 nan 8.190 nan 0.000 0.428 63 V N -0.166 119.700 119.914 -0.080 0.000 3.102 63 V HA 1.139 5.258 4.120 -0.000 0.000 0.312 63 V C 0.109 176.288 176.094 0.142 0.000 1.135 63 V CA -0.279 62.035 62.300 0.024 0.000 1.022 63 V CB 1.411 33.286 31.823 0.086 0.000 1.056 63 V HN 2.380 nan 8.190 nan 0.000 0.436 64 G N 0.482 109.350 108.800 0.114 0.000 2.158 64 G HA2 0.531 4.491 3.960 -0.000 0.000 0.238 64 G HA3 0.531 4.491 3.960 -0.000 0.000 0.238 64 G C -0.473 174.493 174.900 0.111 0.000 1.723 64 G CA 0.313 45.500 45.100 0.145 0.000 0.911 64 G HN 1.713 nan 8.290 nan 0.000 0.741 65 S N 1.225 116.980 115.700 0.091 0.000 2.967 65 S HA 0.761 5.231 4.470 -0.000 0.000 0.167 65 S C 0.591 175.236 174.600 0.076 0.000 0.696 65 S CA 1.372 59.627 58.200 0.092 0.000 0.874 65 S CB 0.326 63.584 63.200 0.097 0.000 0.718 65 S HN 2.299 nan 8.310 nan 0.000 0.634 66 E N 1.421 121.656 120.200 0.058 0.000 4.670 66 E HA -0.066 4.284 4.350 -0.000 0.000 0.176 66 E C -1.438 175.185 176.600 0.039 0.000 1.332 66 E CA 0.729 57.154 56.400 0.042 0.000 1.078 66 E CB -2.518 27.207 29.700 0.041 0.000 1.040 66 E HN 0.514 nan 8.360 nan 0.000 0.376 67 D N 1.159 121.577 120.400 0.030 0.000 2.740 67 D HA -0.259 4.381 4.640 -0.000 0.000 0.231 67 D C -0.182 176.139 176.300 0.035 0.000 1.194 67 D CA 1.364 55.378 54.000 0.023 0.000 0.673 67 D CB -1.108 39.701 40.800 0.015 0.000 0.995 67 D HN 0.613 nan 8.370 nan 0.000 0.411 68 N N 0.421 119.155 118.700 0.056 0.000 2.454 68 N HA 0.002 4.742 4.740 -0.000 0.000 0.260 68 N C 1.095 176.642 175.510 0.062 0.000 1.218 68 N CA 0.490 53.592 53.050 0.086 0.000 0.904 68 N CB 0.587 39.172 38.487 0.165 0.000 1.065 68 N HN 0.179 nan 8.380 nan 0.000 0.462 69 E N 1.960 122.179 120.200 0.033 0.000 2.400 69 E HA 0.047 4.397 4.350 -0.000 0.000 0.195 69 E C 1.190 177.759 176.600 -0.051 0.000 1.012 69 E CA 0.308 56.704 56.400 -0.007 0.000 0.875 69 E CB 0.332 30.022 29.700 -0.017 0.000 0.859 69 E HN 0.541 nan 8.360 nan 0.000 0.498 70 R N -0.285 120.173 120.500 -0.070 0.000 2.200 70 R HA 0.016 4.356 4.340 -0.000 0.000 0.208 70 R C 0.083 176.066 176.300 -0.530 0.000 1.033 70 R CA 0.746 56.676 56.100 -0.284 0.000 1.000 70 R CB 0.348 30.466 30.300 -0.304 0.000 0.906 70 R HN 0.139 nan 8.270 nan 0.000 0.462 71 Y N -0.889 119.439 120.300 0.048 0.000 2.511 71 Y HA 0.267 4.817 4.550 -0.000 0.000 0.356 71 Y C -1.972 173.930 175.900 0.002 0.000 1.002 71 Y CA -2.387 55.757 58.100 0.073 0.000 1.127 71 Y CB 1.206 39.777 38.460 0.185 0.000 1.137 71 Y HN -0.074 nan 8.280 nan 0.000 0.652 72 P HA -0.268 nan 4.420 nan 0.000 0.224 72 P C 1.508 178.810 177.300 0.005 0.000 1.153 72 P CA 2.510 65.617 63.100 0.011 0.000 0.947 72 P CB 0.229 31.917 31.700 -0.021 0.000 0.790 73 G N -1.749 107.056 108.800 0.008 0.000 3.440 73 G HA2 0.177 4.137 3.960 -0.000 0.000 0.263 73 G HA3 0.177 4.137 3.960 -0.000 0.000 0.263 73 G C -0.007 174.854 174.900 -0.066 0.000 1.236 73 G CA 0.108 45.199 45.100 -0.015 0.000 0.927 73 G HN 0.355 nan 8.290 nan 0.000 0.530 74 T N -0.550 113.920 114.554 -0.139 0.000 2.902 74 T HA 0.651 5.001 4.350 -0.000 0.000 0.283 74 T C -2.345 172.196 174.700 -0.266 0.000 1.009 74 T CA -1.867 59.993 62.100 -0.400 0.000 1.051 74 T CB 2.557 70.868 68.868 -0.928 0.000 0.999 74 T HN -0.016 nan 8.240 nan 0.000 0.474 75 P HA 0.273 nan 4.420 nan 0.000 0.275 75 P C -0.691 176.599 177.300 -0.016 0.000 1.228 75 P CA -0.406 62.646 63.100 -0.079 0.000 0.786 75 P CB 0.558 32.236 31.700 -0.036 0.000 0.927 76 D N 0.553 120.958 120.400 0.009 0.000 2.400 76 D HA 0.119 4.759 4.640 -0.000 0.000 0.238 76 D C -0.097 176.235 176.300 0.053 0.000 1.157 76 D CA 0.278 54.301 54.000 0.038 0.000 0.889 76 D CB 0.601 41.418 40.800 0.028 0.000 1.199 76 D HN 0.014 nan 8.370 nan 0.000 0.436 77 V N 3.975 123.925 119.914 0.060 0.000 2.378 77 V HA 0.254 4.374 4.120 -0.000 0.000 0.288 77 V C -2.077 174.043 176.094 0.042 0.000 1.016 77 V CA -1.545 60.772 62.300 0.029 0.000 0.840 77 V CB 1.834 33.653 31.823 -0.007 0.000 0.994 77 V HN 0.447 nan 8.190 nan 0.000 0.431 78 P HA 0.121 nan 4.420 nan 0.000 0.268 78 P C -0.216 177.132 177.300 0.079 0.000 1.205 78 P CA -0.153 62.977 63.100 0.049 0.000 0.771 78 P CB 0.766 32.490 31.700 0.040 0.000 0.858 79 E N 2.941 123.194 120.200 0.087 0.000 2.415 79 E HA 0.115 4.465 4.350 -0.000 0.000 0.263 79 E C 0.352 177.049 176.600 0.161 0.000 0.995 79 E CA 0.369 56.864 56.400 0.157 0.000 0.915 79 E CB 0.477 30.213 29.700 0.061 0.000 0.951 79 E HN 0.332 nan 8.360 nan 0.000 0.449 80 R N 2.195 122.836 120.500 0.235 0.000 2.710 80 R HA 0.489 4.829 4.340 -0.000 0.000 0.270 80 R C -0.882 175.543 176.300 0.209 0.000 1.021 80 R CA -0.854 55.352 56.100 0.176 0.000 0.889 80 R CB 1.524 31.855 30.300 0.051 0.000 1.243 80 R HN 0.430 nan 8.270 nan 0.000 0.464 81 I N 3.016 123.701 120.570 0.192 0.000 2.389 81 I HA 0.407 4.577 4.170 -0.000 0.000 0.288 81 I C -0.413 175.784 176.117 0.134 0.000 0.999 81 I CA -0.521 60.877 61.300 0.163 0.000 1.129 81 I CB 1.538 39.693 38.000 0.258 0.000 1.288 81 I HN 0.326 nan 8.210 nan 0.000 0.444 82 I N 7.523 128.094 120.570 0.001 0.000 2.355 82 I HA 0.414 4.584 4.170 -0.000 0.000 0.288 82 I C -0.550 175.612 176.117 0.075 0.000 0.999 82 I CA -0.415 60.856 61.300 -0.048 0.000 1.163 82 I CB 1.132 38.855 38.000 -0.462 0.000 1.316 82 I HN 0.314 nan 8.210 nan 0.000 0.454 83 L N 5.555 126.913 121.223 0.224 0.000 2.342 83 L HA 0.475 4.815 4.340 -0.000 0.000 0.271 83 L C 0.459 177.426 176.870 0.161 0.000 1.008 83 L CA -0.848 54.098 54.840 0.177 0.000 0.818 83 L CB 1.352 43.523 42.059 0.187 0.000 1.296 83 L HN 0.635 nan 8.230 nan 0.000 0.427 84 N N 0.402 119.164 118.700 0.103 0.000 2.707 84 N HA -0.151 4.589 4.740 -0.000 0.000 0.253 84 N C -2.423 173.148 175.510 0.103 0.000 0.998 84 N CA -0.331 52.769 53.050 0.082 0.000 0.751 84 N CB -1.137 37.391 38.487 0.067 0.000 0.920 84 N HN 0.454 nan 8.380 nan 0.000 0.539 85 P HA 0.153 nan 4.420 nan 0.000 0.271 85 P C -0.404 176.933 177.300 0.061 0.000 1.218 85 P CA 0.095 63.248 63.100 0.089 0.000 0.780 85 P CB 1.436 33.116 31.700 -0.033 0.000 0.901 86 V N 4.760 124.724 119.914 0.082 0.000 2.524 86 V HA 0.352 4.472 4.120 -0.000 0.000 0.297 86 V C 0.301 176.430 176.094 0.059 0.000 1.035 86 V CA -0.462 61.872 62.300 0.057 0.000 0.867 86 V CB 1.545 33.403 31.823 0.058 0.000 1.004 86 V HN 0.433 nan 8.190 nan 0.000 0.426 87 I N 3.574 124.162 120.570 0.031 0.000 2.412 87 I HA 0.589 4.759 4.170 -0.000 0.000 0.296 87 I C -0.031 176.099 176.117 0.022 0.000 0.987 87 I CA -0.143 61.175 61.300 0.029 0.000 1.180 87 I CB 2.263 40.269 38.000 0.009 0.000 1.340 87 I HN 0.505 nan 8.210 nan 0.000 0.455 88 T N 6.287 120.858 114.554 0.028 0.000 2.890 88 T HA 0.346 4.696 4.350 -0.000 0.000 0.295 88 T C -2.582 172.127 174.700 0.015 0.000 0.993 88 T CA -1.286 60.825 62.100 0.019 0.000 0.979 88 T CB 1.815 70.698 68.868 0.024 0.000 0.967 88 T HN 0.211 nan 8.240 nan 0.000 0.441 89 P HA 0.225 nan 4.420 nan 0.000 0.268 89 P C 0.225 177.528 177.300 0.004 0.000 1.204 89 P CA -0.140 62.959 63.100 -0.001 0.000 0.768 89 P CB 0.611 32.304 31.700 -0.010 0.000 0.842 90 L N 0.842 122.068 121.223 0.006 0.000 2.693 90 L HA 0.232 4.572 4.340 -0.000 0.000 0.235 90 L C 0.976 177.849 176.870 0.004 0.000 1.127 90 L CA 0.443 55.289 54.840 0.009 0.000 0.914 90 L CB 0.358 42.426 42.059 0.016 0.000 1.193 90 L HN 0.415 nan 8.230 nan 0.000 0.502 91 T N -1.638 112.915 114.554 -0.001 0.000 2.821 91 T HA 0.286 4.636 4.350 -0.000 0.000 0.306 91 T C 0.022 174.718 174.700 -0.007 0.000 1.313 91 T CA -0.536 61.563 62.100 -0.002 0.000 1.012 91 T CB 1.700 70.567 68.868 -0.002 0.000 1.298 91 T HN -0.217 nan 8.240 nan 0.000 0.502 92 K N 1.115 121.512 120.400 -0.005 0.000 2.361 92 K HA 0.219 4.539 4.320 -0.000 0.000 0.194 92 K C -0.210 176.385 176.600 -0.007 0.000 1.032 92 K CA 0.107 56.390 56.287 -0.007 0.000 1.048 92 K CB -0.008 32.490 32.500 -0.004 0.000 0.842 92 K HN 0.538 nan 8.250 nan 0.000 0.526 93 D N 2.094 122.492 120.400 -0.004 0.000 2.414 93 D HA 0.054 4.693 4.640 -0.000 0.000 0.242 93 D C 0.531 176.825 176.300 -0.009 0.000 1.129 93 D CA 0.537 54.536 54.000 -0.002 0.000 0.885 93 D CB 1.006 41.808 40.800 0.002 0.000 1.198 93 D HN 0.131 nan 8.370 nan 0.000 0.437 94 T N -2.142 112.408 114.554 -0.006 0.000 2.906 94 T HA 0.640 4.990 4.350 -0.000 0.000 0.295 94 T C -0.488 174.211 174.700 -0.002 0.000 1.075 94 T CA -0.940 61.148 62.100 -0.019 0.000 1.005 94 T CB 1.329 70.176 68.868 -0.035 0.000 1.136 94 T HN 0.015 nan 8.240 nan 0.000 0.498 95 S N 1.310 117.004 115.700 -0.010 0.000 2.542 95 S HA 0.606 5.076 4.470 -0.000 0.000 0.245 95 S C 0.749 175.363 174.600 0.024 0.000 1.325 95 S CA -0.821 57.399 58.200 0.033 0.000 1.176 95 S CB 0.431 63.654 63.200 0.039 0.000 1.045 95 S HN 1.196 nan 8.310 nan 0.000 0.481 96 G N 1.719 110.524 108.800 0.009 0.000 2.464 96 G HA2 0.317 4.277 3.960 -0.000 0.000 0.231 96 G HA3 0.317 4.277 3.960 -0.000 0.000 0.231 96 G C -0.791 174.105 174.900 -0.008 0.000 1.267 96 G CA 0.427 45.383 45.100 -0.240 0.000 0.863 96 G HN 0.520 nan 8.290 nan 0.000 0.559 97 F N 0.683 120.366 119.950 -0.446 0.000 2.628 97 F HA 0.487 5.014 4.527 -0.000 0.000 0.309 97 F C -1.511 174.235 175.800 -0.089 0.000 1.108 97 F CA -1.660 56.299 58.000 -0.068 0.000 0.971 97 F CB 1.368 40.353 39.000 -0.025 0.000 1.279 97 F HN 0.488 nan 8.300 nan 0.000 0.441 98 W N 5.362 126.361 121.300 -0.501 0.000 2.365 98 W HA 0.372 5.032 4.660 -0.000 0.000 0.371 98 W C 0.015 176.443 176.519 -0.151 0.000 1.006 98 W CA -0.161 57.069 57.345 -0.192 0.000 1.528 98 W CB 0.332 29.695 29.460 -0.163 0.000 1.497 98 W HN 0.386 nan 8.180 nan 0.000 0.367 99 E N 1.173 121.478 120.200 0.175 0.000 2.374 99 E HA 0.503 4.853 4.350 -0.000 0.000 0.260 99 E C 0.639 177.136 176.600 -0.171 0.000 1.101 99 E CA -0.142 56.336 56.400 0.130 0.000 0.907 99 E CB 1.048 30.675 29.700 -0.121 0.000 1.014 99 E HN 0.484 nan 8.360 nan 0.000 0.427 100 G N -0.124 108.695 108.800 0.031 0.000 2.730 100 G HA2 0.545 4.505 3.960 -0.000 0.000 0.289 100 G HA3 0.545 4.505 3.960 -0.000 0.000 0.289 100 G C -1.627 173.354 174.900 0.135 0.000 1.341 100 G CA -0.398 44.735 45.100 0.055 0.000 0.932 100 G HN 0.619 nan 8.290 nan 0.000 0.481 101 C N 0.687 120.192 119.300 0.343 0.000 2.931 101 C HA 0.422 4.882 4.460 -0.000 0.000 0.370 101 C C 1.438 176.628 174.990 0.334 0.000 1.071 101 C CA -0.658 58.630 59.018 0.451 0.000 1.266 101 C CB 0.158 28.343 27.740 0.741 0.000 1.691 101 C HN 0.756 nan 8.230 nan 0.000 0.511 102 L N 3.169 124.548 121.223 0.260 0.000 2.261 102 L HA -0.043 4.297 4.340 -0.000 0.000 0.216 102 L C 2.151 179.119 176.870 0.163 0.000 1.114 102 L CA 1.406 56.347 54.840 0.169 0.000 0.777 102 L CB -0.287 41.839 42.059 0.113 0.000 0.910 102 L HN 0.794 nan 8.230 nan 0.000 0.440 103 S N -1.163 114.665 115.700 0.213 0.000 2.575 103 S HA 0.101 4.571 4.470 -0.000 0.000 0.215 103 S C 0.736 175.447 174.600 0.184 0.000 0.966 103 S CA 0.067 58.372 58.200 0.176 0.000 0.911 103 S CB 0.455 63.768 63.200 0.187 0.000 0.780 103 S HN 0.111 nan 8.310 nan 0.000 0.514 104 V N 3.826 123.883 119.914 0.239 0.000 2.468 104 V HA 0.252 4.371 4.120 -0.000 0.000 0.256 104 V C -2.578 173.646 176.094 0.216 0.000 0.998 104 V CA -1.881 60.556 62.300 0.227 0.000 1.114 104 V CB 0.479 32.486 31.823 0.307 0.000 1.378 104 V HN 0.151 nan 8.190 nan 0.000 0.573 105 P HA 0.144 nan 4.420 nan 0.000 0.266 105 P C 1.032 178.405 177.300 0.121 0.000 1.195 105 P CA 1.511 64.688 63.100 0.128 0.000 0.768 105 P CB 1.105 32.867 31.700 0.104 0.000 0.838 106 G N 1.558 110.420 108.800 0.105 0.000 2.159 106 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.256 106 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.256 106 G C 0.025 174.966 174.900 0.068 0.000 0.977 106 G CA 0.316 45.487 45.100 0.117 0.000 0.652 106 G HN 0.532 nan 8.290 nan 0.000 0.531 107 M N -1.028 118.603 119.600 0.052 0.000 2.691 107 M HA 0.818 5.298 4.480 -0.000 0.000 0.293 107 M C -0.180 176.249 176.300 0.214 0.000 1.259 107 M CA -1.001 54.306 55.300 0.012 0.000 0.827 107 M CB 2.206 34.742 32.600 -0.107 0.000 1.753 107 M HN -0.035 nan 8.290 nan 0.000 0.465 108 R N 0.131 120.814 120.500 0.304 0.000 2.626 108 R HA 0.790 5.130 4.340 -0.000 0.000 0.274 108 R C -1.129 175.636 176.300 0.775 0.000 1.031 108 R CA -0.861 55.506 56.100 0.445 0.000 0.898 108 R CB 2.128 32.632 30.300 0.340 0.000 1.222 108 R HN 0.985 nan 8.270 nan 0.000 0.455 109 G N 0.883 110.091 108.800 0.679 0.000 2.682 109 G HA2 0.371 4.331 3.960 -0.000 0.000 0.300 109 G HA3 0.371 4.331 3.960 -0.000 0.000 0.300 109 G C -1.819 173.074 174.900 -0.011 0.000 1.391 109 G CA -0.446 44.971 45.100 0.529 0.000 0.990 109 G HN 0.377 nan 8.290 nan 0.000 0.501 110 Y N 2.204 122.066 120.300 -0.729 0.000 2.436 110 Y HA 0.483 5.033 4.550 -0.000 0.000 0.336 110 Y C -0.193 175.488 175.900 -0.365 0.000 1.049 110 Y CA 0.002 57.545 58.100 -0.929 0.000 1.294 110 Y CB 0.923 38.632 38.460 -1.252 0.000 1.179 110 Y HN 0.301 nan 8.280 nan 0.000 0.520 111 V N 6.359 125.881 119.914 -0.653 0.000 2.709 111 V HA 0.339 4.459 4.120 -0.000 0.000 0.308 111 V C -0.952 174.826 176.094 -0.527 0.000 1.062 111 V CA -1.200 60.851 62.300 -0.416 0.000 0.901 111 V CB 2.039 33.773 31.823 -0.148 0.000 1.003 111 V HN 0.662 nan 8.190 nan 0.000 0.425 112 E N 4.115 124.096 120.200 -0.365 0.000 2.114 112 E HA 0.580 4.930 4.350 -0.000 0.000 0.266 112 E C -0.820 175.691 176.600 -0.149 0.000 0.896 112 E CA -0.598 55.643 56.400 -0.264 0.000 0.750 112 E CB 1.962 31.553 29.700 -0.183 0.000 1.121 112 E HN 0.524 nan 8.360 nan 0.000 0.413 113 R N 2.881 123.306 120.500 -0.126 0.000 2.832 113 R HA 0.445 4.785 4.340 -0.000 0.000 0.271 113 R C -2.594 173.661 176.300 -0.075 0.000 0.996 113 R CA -2.427 53.616 56.100 -0.095 0.000 0.977 113 R CB 1.083 31.322 30.300 -0.102 0.000 1.168 113 R HN 0.242 nan 8.270 nan 0.000 0.482 114 P HA -0.049 nan 4.420 nan 0.000 0.264 114 P C -0.339 176.930 177.300 -0.051 0.000 1.183 114 P CA 0.249 63.323 63.100 -0.044 0.000 0.763 114 P CB 0.466 32.146 31.700 -0.034 0.000 0.807 115 N N 1.675 120.352 118.700 -0.040 0.000 2.336 115 N HA -0.046 4.694 4.740 -0.000 0.000 0.189 115 N C -0.002 175.485 175.510 -0.039 0.000 1.113 115 N CA 0.276 53.299 53.050 -0.045 0.000 0.858 115 N CB 0.102 38.573 38.487 -0.028 0.000 0.970 115 N HN 0.441 nan 8.380 nan 0.000 0.471 116 Q N 0.578 120.362 119.800 -0.027 0.000 2.274 116 Q HA 0.524 4.864 4.340 -0.000 0.000 0.268 116 Q C -1.426 174.570 176.000 -0.006 0.000 1.015 116 Q CA -0.856 54.938 55.803 -0.014 0.000 0.775 116 Q CB 1.394 30.130 28.738 -0.003 0.000 1.256 116 Q HN 0.398 nan 8.270 nan 0.000 0.442 117 I N -0.580 119.992 120.570 0.005 0.000 3.074 117 I HA 0.700 4.870 4.170 -0.000 0.000 0.310 117 I C -1.388 174.759 176.117 0.050 0.000 1.153 117 I CA -1.381 59.931 61.300 0.020 0.000 0.993 117 I CB 2.376 40.384 38.000 0.014 0.000 1.237 117 I HN 0.598 nan 8.210 nan 0.000 0.443 118 R N 3.790 124.326 120.500 0.060 0.000 2.445 118 R HA 0.722 5.062 4.340 -0.000 0.000 0.308 118 R C -1.507 174.863 176.300 0.115 0.000 0.961 118 R CA -0.669 55.486 56.100 0.093 0.000 0.862 118 R CB 1.726 32.071 30.300 0.076 0.000 1.144 118 R HN 0.923 nan 8.270 nan 0.000 0.447 119 M N 3.813 123.527 119.600 0.190 0.000 2.326 119 M HA 0.315 4.795 4.480 -0.000 0.000 0.306 119 M C -1.519 175.044 176.300 0.439 0.000 1.054 119 M CA -0.466 54.969 55.300 0.226 0.000 0.922 119 M CB 2.195 34.843 32.600 0.081 0.000 1.632 119 M HN 0.648 nan 8.290 nan 0.000 0.436 120 Q N 4.665 124.670 119.800 0.342 0.000 2.293 120 Q HA 0.662 5.002 4.340 -0.000 0.000 0.261 120 Q C -1.613 174.648 176.000 0.436 0.000 0.960 120 Q CA -0.475 55.511 55.803 0.305 0.000 0.882 120 Q CB 1.866 30.686 28.738 0.137 0.000 1.275 120 Q HN 0.778 nan 8.270 nan 0.000 0.445 121 W N 1.571 122.915 121.300 0.072 0.000 2.895 121 W HA 0.660 5.320 4.660 -0.000 0.000 0.377 121 W C -2.100 174.507 176.519 0.147 0.000 1.191 121 W CA -1.108 56.277 57.345 0.066 0.000 1.179 121 W CB 1.163 30.623 29.460 0.000 0.000 1.469 121 W HN 0.506 nan 8.180 nan 0.000 0.577 122 M N 3.417 123.173 119.600 0.259 0.000 2.464 122 M HA 0.309 4.789 4.480 -0.000 0.000 0.308 122 M C -1.079 175.414 176.300 0.320 0.000 1.127 122 M CA -0.551 54.828 55.300 0.130 0.000 0.913 122 M CB 1.712 34.349 32.600 0.062 0.000 1.689 122 M HN 0.670 nan 8.290 nan 0.000 0.445 123 D N 2.657 123.246 120.400 0.315 0.000 2.511 123 D HA 0.139 4.779 4.640 -0.000 0.000 0.276 123 D C 0.769 177.218 176.300 0.248 0.000 1.220 123 D CA -0.199 54.013 54.000 0.354 0.000 1.077 123 D CB 0.232 41.276 40.800 0.408 0.000 1.126 123 D HN 0.641 nan 8.370 nan 0.000 0.583 124 E N 0.099 120.461 120.200 0.270 0.000 2.333 124 E HA -0.227 4.123 4.350 -0.000 0.000 0.198 124 E C 0.737 177.437 176.600 0.166 0.000 1.007 124 E CA 1.113 57.681 56.400 0.280 0.000 0.845 124 E CB -0.347 29.551 29.700 0.330 0.000 0.766 124 E HN 0.553 nan 8.360 nan 0.000 0.507 125 K N -0.207 120.273 120.400 0.133 0.000 2.374 125 K HA 0.197 4.517 4.320 -0.000 0.000 0.196 125 K C 0.783 177.396 176.600 0.021 0.000 1.023 125 K CA 0.400 56.731 56.287 0.073 0.000 1.103 125 K CB 0.550 33.096 32.500 0.077 0.000 0.848 125 K HN 0.295 nan 8.250 nan 0.000 0.528 126 G N 1.836 110.646 108.800 0.017 0.000 2.157 126 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.248 126 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.248 126 G C -0.338 174.515 174.900 -0.080 0.000 0.979 126 G CA -0.382 44.697 45.100 -0.036 0.000 0.650 126 G HN 0.263 nan 8.290 nan 0.000 0.529 127 N N 1.051 119.702 118.700 -0.081 0.000 2.520 127 N HA 0.304 5.044 4.740 -0.000 0.000 0.273 127 N C 0.080 175.315 175.510 -0.458 0.000 1.155 127 N CA 0.191 53.074 53.050 -0.279 0.000 0.967 127 N CB 0.725 39.038 38.487 -0.288 0.000 1.092 127 N HN 0.287 nan 8.380 nan 0.000 0.457 128 Q N 1.745 121.180 119.800 -0.608 0.000 2.241 128 Q HA 0.450 4.790 4.340 -0.000 0.000 0.254 128 Q C -0.723 174.690 176.000 -0.979 0.000 0.917 128 Q CA -0.171 55.284 55.803 -0.579 0.000 0.919 128 Q CB 1.059 29.595 28.738 -0.337 0.000 1.237 128 Q HN 0.415 nan 8.270 nan 0.000 0.434 129 F N 0.517 120.049 119.950 -0.696 0.000 2.577 129 F HA 0.352 4.879 4.527 -0.000 0.000 0.318 129 F C 0.209 175.668 175.800 -0.568 0.000 1.065 129 F CA -0.861 56.611 58.000 -0.879 0.000 0.929 129 F CB 1.961 39.800 39.000 -1.936 0.000 1.237 129 F HN 0.295 nan 8.300 nan 0.000 0.468 130 D N 1.872 122.201 120.400 -0.119 0.000 2.411 130 D HA 0.179 4.819 4.640 -0.000 0.000 0.239 130 D C -1.118 175.261 176.300 0.132 0.000 1.307 130 D CA -0.127 53.901 54.000 0.046 0.000 0.930 130 D CB 0.527 41.327 40.800 0.001 0.000 1.395 130 D HN 0.413 nan 8.370 nan 0.000 0.536 131 E N 0.475 120.851 120.200 0.294 0.000 2.320 131 E HA 0.445 4.795 4.350 -0.000 0.000 0.264 131 E C -0.378 176.359 176.600 0.229 0.000 0.923 131 E CA -0.715 55.849 56.400 0.274 0.000 0.796 131 E CB 1.733 31.657 29.700 0.372 0.000 1.262 131 E HN 0.123 nan 8.360 nan 0.000 0.428 132 T N 1.593 116.241 114.554 0.156 0.000 2.806 132 T HA 0.550 4.900 4.350 -0.000 0.000 0.290 132 T C 0.232 174.995 174.700 0.104 0.000 0.966 132 T CA -0.217 61.949 62.100 0.109 0.000 1.060 132 T CB 0.123 69.035 68.868 0.073 0.000 0.927 132 T HN 0.192 nan 8.240 nan 0.000 0.485 133 I N 3.717 124.334 120.570 0.079 0.000 2.608 133 I HA 0.496 4.666 4.170 -0.000 0.000 0.295 133 I C -0.614 175.494 176.117 -0.015 0.000 1.049 133 I CA -0.942 60.382 61.300 0.040 0.000 1.063 133 I CB 2.254 40.296 38.000 0.071 0.000 1.248 133 I HN 0.655 nan 8.210 nan 0.000 0.424 134 D N 3.285 123.656 120.400 -0.048 0.000 2.798 134 D HA 0.738 5.378 4.640 -0.000 0.000 0.308 134 D C 0.234 176.476 176.300 -0.096 0.000 1.187 134 D CA -0.106 53.857 54.000 -0.061 0.000 1.033 134 D CB 0.672 41.456 40.800 -0.026 0.000 1.445 134 D HN 0.820 nan 8.370 nan 0.000 0.550 135 G N -0.650 108.107 108.800 -0.072 0.000 2.601 135 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.252 135 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.252 135 G C 0.499 175.334 174.900 -0.109 0.000 1.294 135 G CA 0.563 45.627 45.100 -0.060 0.000 0.912 135 G HN 0.757 nan 8.290 nan 0.000 0.574 136 Y N 1.425 121.583 120.300 -0.236 0.000 2.165 136 Y HA -0.100 4.450 4.550 -0.000 0.000 0.286 136 Y C 2.947 178.588 175.900 -0.431 0.000 1.155 136 Y CA 2.863 60.751 58.100 -0.354 0.000 1.164 136 Y CB -0.498 37.776 38.460 -0.310 0.000 0.978 136 Y HN 0.620 nan 8.280 nan 0.000 0.513 137 K N -0.068 120.034 120.400 -0.496 0.000 2.074 137 K HA -0.196 4.124 4.320 -0.000 0.000 0.209 137 K C 2.277 178.324 176.600 -0.922 0.000 1.048 137 K CA 1.430 57.229 56.287 -0.813 0.000 0.926 137 K CB -0.506 31.616 32.500 -0.630 0.000 0.713 137 K HN 0.399 nan 8.250 nan 0.000 0.444 138 A N 0.577 123.078 122.820 -0.531 0.000 1.972 138 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 138 A C 2.060 179.443 177.584 -0.335 0.000 1.169 138 A CA 1.421 53.253 52.037 -0.342 0.000 0.635 138 A CB -0.538 18.350 19.000 -0.187 0.000 0.810 138 A HN 0.309 nan 8.150 nan 0.000 0.446 139 I N -0.666 119.642 120.570 -0.435 0.000 2.202 139 I HA -0.189 3.981 4.170 -0.000 0.000 0.242 139 I C 2.351 178.199 176.117 -0.449 0.000 1.091 139 I CA 1.035 62.085 61.300 -0.418 0.000 1.368 139 I CB -0.398 37.280 38.000 -0.537 0.000 1.058 139 I HN 0.142 nan 8.210 nan 0.000 0.410 140 V N 0.528 120.013 119.914 -0.715 0.000 2.287 140 V HA -0.346 3.774 4.120 -0.000 0.000 0.248 140 V C 2.240 178.217 176.094 -0.194 0.000 1.053 140 V CA 2.095 64.042 62.300 -0.589 0.000 1.027 140 V CB -0.911 30.435 31.823 -0.796 0.000 0.646 140 V HN 0.382 nan 8.190 nan 0.000 0.447 141 Y N 0.050 120.174 120.300 -0.292 0.000 2.145 141 Y HA -0.280 4.270 4.550 -0.000 0.000 0.286 141 Y C 2.876 178.686 175.900 -0.150 0.000 1.145 141 Y CA 1.272 59.236 58.100 -0.227 0.000 1.148 141 Y CB -0.217 38.082 38.460 -0.268 0.000 0.981 141 Y HN 0.299 nan 8.280 nan 0.000 0.507 142 Q N -0.667 119.142 119.800 0.015 0.000 2.084 142 Q HA -0.271 4.069 4.340 -0.000 0.000 0.202 142 Q C 1.948 177.934 176.000 -0.024 0.000 0.978 142 Q CA 1.881 57.670 55.803 -0.023 0.000 0.844 142 Q CB -0.381 28.321 28.738 -0.060 0.000 0.898 142 Q HN 0.617 nan 8.270 nan 0.000 0.426 143 H N 0.669 119.665 119.070 -0.123 0.000 2.290 143 H HA -0.131 4.425 4.556 -0.000 0.000 0.298 143 H C 1.876 177.156 175.328 -0.080 0.000 1.087 143 H CA 1.643 57.615 56.048 -0.126 0.000 1.291 143 H CB 0.357 30.030 29.762 -0.149 0.000 1.369 143 H HN 0.115 nan 8.280 nan 0.000 0.492 144 E N -0.014 120.325 120.200 0.232 0.000 2.077 144 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 144 E C 2.629 179.300 176.600 0.120 0.000 0.989 144 E CA 1.089 57.637 56.400 0.247 0.000 0.800 144 E CB -0.800 28.980 29.700 0.133 0.000 0.746 144 E HN 0.540 nan 8.360 nan 0.000 0.452 145 C N 1.318 120.636 119.300 0.029 0.000 2.435 145 C HA -0.072 4.388 4.460 -0.000 0.000 0.279 145 C C 2.219 177.197 174.990 -0.020 0.000 1.321 145 C CA 0.203 59.220 59.018 -0.003 0.000 1.752 145 C CB -0.724 27.000 27.740 -0.026 0.000 1.959 145 C HN 0.363 nan 8.230 nan 0.000 0.500 146 D N 0.028 120.377 120.400 -0.085 0.000 2.123 146 D HA -0.130 4.510 4.640 -0.000 0.000 0.196 146 D C 1.971 178.197 176.300 -0.123 0.000 0.992 146 D CA 1.198 55.108 54.000 -0.150 0.000 0.833 146 D CB -0.518 40.117 40.800 -0.275 0.000 0.954 146 D HN 0.565 nan 8.370 nan 0.000 0.455 147 H N 0.077 119.101 119.070 -0.077 0.000 2.390 147 H HA -0.063 4.493 4.556 -0.000 0.000 0.298 147 H C 2.195 177.504 175.328 -0.030 0.000 1.106 147 H CA 0.715 56.734 56.048 -0.049 0.000 1.297 147 H CB -0.203 29.549 29.762 -0.017 0.000 1.375 147 H HN 0.240 nan 8.280 nan 0.000 0.509 148 L N 0.237 121.518 121.223 0.097 0.000 2.376 148 L HA -0.095 4.245 4.340 -0.000 0.000 0.219 148 L C 1.579 178.464 176.870 0.025 0.000 1.133 148 L CA 0.659 55.530 54.840 0.051 0.000 0.816 148 L CB -0.071 42.009 42.059 0.035 0.000 0.933 148 L HN 0.114 nan 8.230 nan 0.000 0.449 149 Q N 0.114 119.919 119.800 0.008 0.000 2.198 149 Q HA 0.186 4.526 4.340 -0.000 0.000 0.209 149 Q C 1.177 177.169 176.000 -0.014 0.000 0.848 149 Q CA 0.529 56.327 55.803 -0.009 0.000 0.974 149 Q CB 1.029 29.751 28.738 -0.026 0.000 1.115 149 Q HN 0.478 nan 8.270 nan 0.000 0.494 150 G N 1.613 110.414 108.800 0.002 0.000 2.198 150 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.260 150 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.260 150 G C 0.109 174.987 174.900 -0.036 0.000 1.025 150 G CA 0.156 45.257 45.100 0.001 0.000 0.769 150 G HN 0.347 nan 8.290 nan 0.000 0.507 151 I N 0.246 120.769 120.570 -0.079 0.000 2.404 151 I HA 0.543 4.713 4.170 -0.000 0.000 0.293 151 I C 0.607 176.571 176.117 -0.255 0.000 0.992 151 I CA -0.959 60.256 61.300 -0.143 0.000 1.149 151 I CB 1.521 39.435 38.000 -0.144 0.000 1.315 151 I HN -0.061 nan 8.210 nan 0.000 0.446 152 L N 4.921 126.001 121.223 -0.237 0.000 2.322 152 L HA 0.305 4.645 4.340 -0.000 0.000 0.269 152 L C 0.738 177.435 176.870 -0.289 0.000 1.012 152 L CA -0.808 53.855 54.840 -0.296 0.000 0.815 152 L CB 1.384 43.326 42.059 -0.196 0.000 1.295 152 L HN 0.641 nan 8.230 nan 0.000 0.438 153 Y N 1.053 121.165 120.300 -0.313 0.000 2.403 153 Y HA -0.129 4.421 4.550 -0.000 0.000 0.291 153 Y C 1.770 177.543 175.900 -0.211 0.000 1.143 153 Y CA 1.191 59.155 58.100 -0.226 0.000 1.257 153 Y CB -0.968 37.442 38.460 -0.083 0.000 0.984 153 Y HN 0.335 nan 8.280 nan 0.000 0.550 154 V N -1.463 117.939 119.914 -0.854 0.000 2.720 154 V HA -0.199 3.921 4.120 -0.000 0.000 0.256 154 V C 1.335 177.174 176.094 -0.425 0.000 1.082 154 V CA 1.999 63.832 62.300 -0.779 0.000 1.101 154 V CB -0.606 30.788 31.823 -0.715 0.000 0.693 154 V HN 0.342 nan 8.190 nan 0.000 0.479 155 D N 0.855 121.075 120.400 -0.300 0.000 2.347 155 D HA 0.014 4.654 4.640 -0.000 0.000 0.215 155 D C 1.908 178.110 176.300 -0.163 0.000 0.976 155 D CA 0.816 54.696 54.000 -0.199 0.000 0.884 155 D CB -0.053 40.651 40.800 -0.160 0.000 0.915 155 D HN 0.543 nan 8.370 nan 0.000 0.526 156 R N 0.023 120.425 120.500 -0.162 0.000 2.577 156 R HA 0.273 4.613 4.340 -0.000 0.000 0.344 156 R C 0.194 176.423 176.300 -0.118 0.000 1.037 156 R CA -0.299 55.729 56.100 -0.120 0.000 1.102 156 R CB 0.759 31.000 30.300 -0.098 0.000 1.313 156 R HN 0.037 nan 8.270 nan 0.000 0.561 157 L N 1.928 123.055 121.223 -0.161 0.000 2.540 157 L HA -0.039 4.301 4.340 -0.000 0.000 0.276 157 L C 1.802 178.612 176.870 -0.101 0.000 1.212 157 L CA 0.392 55.139 54.840 -0.156 0.000 0.893 157 L CB 0.483 42.385 42.059 -0.261 0.000 1.138 157 L HN 0.135 nan 8.230 nan 0.000 0.491 158 K N 1.539 121.898 120.400 -0.068 0.000 2.148 158 K HA -0.104 4.216 4.320 -0.000 0.000 0.204 158 K C 0.160 176.761 176.600 0.001 0.000 1.050 158 K CA 1.189 57.467 56.287 -0.015 0.000 0.942 158 K CB 0.314 32.858 32.500 0.074 0.000 0.724 158 K HN 0.644 nan 8.250 nan 0.000 0.446 159 D N -0.962 119.439 120.400 0.002 0.000 2.861 159 D HA -0.004 4.636 4.640 -0.000 0.000 0.216 159 D C 0.210 176.534 176.300 0.040 0.000 1.323 159 D CA -0.120 53.891 54.000 0.018 0.000 0.917 159 D CB 1.751 42.571 40.800 0.034 0.000 1.582 159 D HN 0.148 nan 8.370 nan 0.000 0.576 160 T N 0.948 115.529 114.554 0.045 0.000 2.946 160 T HA -0.143 4.207 4.350 -0.000 0.000 0.271 160 T C 1.418 176.240 174.700 0.204 0.000 1.104 160 T CA 0.954 63.124 62.100 0.117 0.000 1.114 160 T CB 0.061 68.990 68.868 0.102 0.000 0.867 160 T HN 0.352 nan 8.240 nan 0.000 0.513 161 K N 0.612 121.099 120.400 0.145 0.000 2.217 161 K HA 0.194 4.514 4.320 -0.000 0.000 0.202 161 K C 0.749 177.479 176.600 0.216 0.000 1.051 161 K CA 0.526 56.905 56.287 0.153 0.000 0.952 161 K CB -0.097 32.464 32.500 0.102 0.000 0.736 161 K HN 0.399 nan 8.250 nan 0.000 0.453 162 L N 1.877 123.225 121.223 0.208 0.000 2.598 162 L HA 0.280 4.620 4.340 -0.000 0.000 0.241 162 L C -0.849 176.244 176.870 0.371 0.000 1.244 162 L CA -0.601 54.397 54.840 0.262 0.000 1.198 162 L CB -0.129 41.896 42.059 -0.057 0.000 1.448 162 L HN -0.022 nan 8.230 nan 0.000 0.406 163 F N 0.316 120.443 119.950 0.294 0.000 2.654 163 F HA 0.771 5.298 4.527 -0.000 0.000 0.314 163 F C -0.209 175.711 175.800 0.199 0.000 1.116 163 F CA -0.707 57.449 58.000 0.259 0.000 1.017 163 F CB 1.635 40.703 39.000 0.113 0.000 1.285 163 F HN 0.114 nan 8.300 nan 0.000 0.448 164 G N 2.795 111.469 108.800 -0.209 0.000 2.340 164 G HA2 0.418 4.378 3.960 -0.000 0.000 0.299 164 G HA3 0.418 4.378 3.960 -0.000 0.000 0.299 164 G C -2.166 172.490 174.900 -0.407 0.000 1.291 164 G CA -0.862 44.018 45.100 -0.366 0.000 0.841 164 G HN 0.436 nan 8.290 nan 0.000 0.500 165 F N 1.237 121.109 119.950 -0.130 0.000 2.396 165 F HA 0.309 4.836 4.527 -0.000 0.000 0.343 165 F C 1.807 177.569 175.800 -0.063 0.000 1.104 165 F CA -0.219 57.732 58.000 -0.082 0.000 1.161 165 F CB 1.143 40.096 39.000 -0.078 0.000 1.146 165 F HN 0.573 nan 8.300 nan 0.000 0.522 166 N N 1.623 120.380 118.700 0.095 0.000 2.027 166 N HA -0.314 4.426 4.740 -0.000 0.000 0.200 166 N C 2.121 177.629 175.510 -0.004 0.000 1.042 166 N CA 1.728 54.786 53.050 0.014 0.000 0.871 166 N CB -0.267 38.222 38.487 0.003 0.000 1.063 166 N HN 0.806 nan 8.380 nan 0.000 0.438 167 E N 0.667 120.882 120.200 0.025 0.000 2.097 167 E HA -0.250 4.100 4.350 -0.000 0.000 0.196 167 E C 1.996 178.585 176.600 -0.019 0.000 1.000 167 E CA 1.995 58.391 56.400 -0.008 0.000 0.804 167 E CB -1.508 28.187 29.700 -0.008 0.000 0.740 167 E HN 0.480 nan 8.360 nan 0.000 0.454 168 T N -0.745 113.815 114.554 0.010 0.000 2.857 168 T HA 0.022 4.372 4.350 -0.000 0.000 0.266 168 T C 2.134 176.809 174.700 -0.041 0.000 1.048 168 T CA 1.051 63.147 62.100 -0.006 0.000 1.139 168 T CB -0.328 68.558 68.868 0.030 0.000 0.874 168 T HN 0.370 nan 8.240 nan 0.000 0.455 169 L N 1.093 122.280 121.223 -0.059 0.000 2.131 169 L HA 0.026 4.366 4.340 -0.000 0.000 0.210 169 L C 3.028 179.779 176.870 -0.198 0.000 1.092 169 L CA 1.849 56.591 54.840 -0.162 0.000 0.759 169 L CB -0.896 41.024 42.059 -0.230 0.000 0.903 169 L HN 0.529 nan 8.230 nan 0.000 0.435 170 D N -1.093 119.220 120.400 -0.145 0.000 2.348 170 D HA 0.132 4.772 4.640 -0.000 0.000 0.216 170 D C 1.005 177.239 176.300 -0.110 0.000 0.970 170 D CA 0.860 54.778 54.000 -0.137 0.000 0.889 170 D CB 0.080 40.817 40.800 -0.104 0.000 0.912 170 D HN 0.379 nan 8.370 nan 0.000 0.524 171 S N 0.000 115.644 115.700 -0.093 0.000 2.498 171 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 171 S CA 0.000 58.157 58.200 -0.071 0.000 1.107 171 S CB 0.000 63.154 63.200 -0.077 0.000 0.593 171 S HN 0.000 nan 8.310 nan 0.000 0.517