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 3g5j_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVIKIEKALK LDKVIFVDVR TEGEYEEDHI LNAINXPLFK NNEHNEVGTI DATA SEQUENCE YKXQGKHEAI QKGFDYVSYK LKDIYLQAAE LALNYDNIVI YCARGGXRSG DATA SEQUENCE SIVNLLSSLG VNVYQLEGGY KAYRNFVLEY 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.698 174.600 0.164 0.000 1.055 2 S CA 0.000 58.245 58.200 0.076 0.000 1.107 2 S CB 0.000 63.219 63.200 0.031 0.000 0.593 3 V N 2.645 122.667 119.914 0.180 0.000 2.769 3 V HA 0.736 4.856 4.120 -0.000 0.000 0.312 3 V C -0.593 175.561 176.094 0.100 0.000 1.061 3 V CA -0.633 61.745 62.300 0.130 0.000 0.931 3 V CB 1.839 33.708 31.823 0.077 0.000 1.010 3 V HN 0.500 nan 8.190 nan 0.000 0.433 4 I N 2.612 123.193 120.570 0.018 0.000 2.802 4 I HA 0.505 4.675 4.170 -0.000 0.000 0.298 4 I C -0.563 175.509 176.117 -0.074 0.000 1.176 4 I CA -0.748 60.484 61.300 -0.112 0.000 1.025 4 I CB 2.262 40.022 38.000 -0.401 0.000 1.243 4 I HN 0.564 nan 8.210 nan 0.000 0.424 5 K N 5.155 125.506 120.400 -0.083 0.000 2.185 5 K HA 0.192 4.512 4.320 -0.000 0.000 0.271 5 K C 0.770 177.307 176.600 -0.105 0.000 1.013 5 K CA -0.413 55.833 56.287 -0.068 0.000 0.943 5 K CB 1.632 34.096 32.500 -0.060 0.000 0.998 5 K HN 0.502 nan 8.250 nan 0.000 0.468 6 I N 3.043 123.542 120.570 -0.117 0.000 2.194 6 I HA -0.299 3.871 4.170 -0.000 0.000 0.246 6 I C 1.334 177.225 176.117 -0.377 0.000 1.093 6 I CA 1.897 63.079 61.300 -0.197 0.000 1.355 6 I CB -0.141 37.715 38.000 -0.239 0.000 1.046 6 I HN 0.637 nan 8.210 nan 0.000 0.413 7 E N 0.401 120.341 120.200 -0.433 0.000 2.085 7 E HA -0.287 4.062 4.350 -0.000 0.000 0.194 7 E C 2.199 178.679 176.600 -0.199 0.000 0.994 7 E CA 1.804 57.964 56.400 -0.401 0.000 0.801 7 E CB -0.457 29.148 29.700 -0.160 0.000 0.743 7 E HN 0.562 nan 8.360 nan 0.000 0.453 8 K N 0.367 120.679 120.400 -0.147 0.000 2.076 8 K HA 0.065 4.385 4.320 -0.000 0.000 0.204 8 K C 2.135 178.667 176.600 -0.113 0.000 1.051 8 K CA 0.907 57.126 56.287 -0.113 0.000 0.949 8 K CB -0.114 32.314 32.500 -0.119 0.000 0.726 8 K HN 0.138 nan 8.250 nan 0.000 0.443 9 A N 1.498 124.250 122.820 -0.113 0.000 1.908 9 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 9 A C 2.036 179.685 177.584 0.109 0.000 1.181 9 A CA 1.315 53.315 52.037 -0.062 0.000 0.627 9 A CB -0.697 18.314 19.000 0.019 0.000 0.818 9 A HN 0.343 nan 8.150 nan 0.000 0.445 10 L N -1.171 120.122 121.223 0.117 0.000 2.353 10 L HA -0.120 4.220 4.340 -0.000 0.000 0.220 10 L C 1.917 178.839 176.870 0.086 0.000 1.133 10 L CA 1.158 56.079 54.840 0.134 0.000 0.798 10 L CB -0.222 41.836 42.059 -0.002 0.000 0.922 10 L HN 0.335 nan 8.230 nan 0.000 0.445 11 K N -0.215 120.204 120.400 0.031 0.000 2.374 11 K HA 0.216 4.536 4.320 -0.000 0.000 0.196 11 K C 0.236 176.850 176.600 0.022 0.000 1.023 11 K CA -0.180 56.123 56.287 0.026 0.000 1.103 11 K CB 0.359 32.862 32.500 0.005 0.000 0.848 11 K HN 0.204 nan 8.250 nan 0.000 0.528 12 L N 1.651 122.884 121.223 0.016 0.000 2.426 12 L HA 0.060 4.400 4.340 -0.000 0.000 0.271 12 L C 0.354 177.250 176.870 0.044 0.000 1.169 12 L CA -0.405 54.440 54.840 0.007 0.000 0.836 12 L CB 0.310 42.348 42.059 -0.034 0.000 1.112 12 L HN 0.023 nan 8.230 nan 0.000 0.465 13 D N 3.251 123.679 120.400 0.046 0.000 2.389 13 D HA 0.052 4.692 4.640 -0.000 0.000 0.247 13 D C -0.139 176.212 176.300 0.085 0.000 1.128 13 D CA 0.115 54.151 54.000 0.060 0.000 0.884 13 D CB 0.483 41.310 40.800 0.045 0.000 1.194 13 D HN 0.353 nan 8.370 nan 0.000 0.441 14 K N 0.486 120.953 120.400 0.113 0.000 3.393 14 K HA -0.151 4.169 4.320 -0.000 0.000 0.272 14 K C -0.824 175.940 176.600 0.274 0.000 1.004 14 K CA 0.022 56.416 56.287 0.178 0.000 0.764 14 K CB -1.204 31.354 32.500 0.097 0.000 1.373 14 K HN 0.232 nan 8.250 nan 0.000 0.458 15 V N 1.556 121.595 119.914 0.209 0.000 2.547 15 V HA 0.688 4.808 4.120 -0.000 0.000 0.299 15 V C -0.523 175.528 176.094 -0.072 0.000 1.040 15 V CA -0.923 61.411 62.300 0.058 0.000 0.913 15 V CB 1.640 33.453 31.823 -0.017 0.000 0.992 15 V HN 0.327 nan 8.190 nan 0.000 0.449 16 I N 5.661 126.024 120.570 -0.345 0.000 2.498 16 I HA 0.562 4.732 4.170 -0.000 0.000 0.290 16 I C -1.221 174.709 176.117 -0.312 0.000 1.032 16 I CA -0.300 60.704 61.300 -0.492 0.000 1.073 16 I CB 1.714 39.018 38.000 -1.161 0.000 1.251 16 I HN 0.544 nan 8.210 nan 0.000 0.426 17 F N 6.318 126.204 119.950 -0.106 0.000 2.408 17 F HA 0.578 5.105 4.527 -0.000 0.000 0.344 17 F C -0.115 175.703 175.800 0.031 0.000 1.112 17 F CA -0.506 57.514 58.000 0.034 0.000 1.096 17 F CB 1.604 40.658 39.000 0.090 0.000 1.129 17 F HN 0.067 nan 8.300 nan 0.000 0.486 18 V N 3.030 123.026 119.914 0.137 0.000 2.378 18 V HA 0.201 4.321 4.120 -0.000 0.000 0.288 18 V C -0.663 175.275 176.094 -0.260 0.000 1.016 18 V CA -0.825 61.440 62.300 -0.059 0.000 0.840 18 V CB 1.503 33.251 31.823 -0.125 0.000 0.994 18 V HN 0.564 nan 8.190 nan 0.000 0.431 19 D N 3.758 123.875 120.400 -0.472 0.000 2.313 19 D HA 0.214 4.854 4.640 -0.000 0.000 0.239 19 D C 0.740 176.708 176.300 -0.554 0.000 1.142 19 D CA -0.224 53.214 54.000 -0.938 0.000 0.847 19 D CB 2.059 42.543 40.800 -0.526 0.000 1.082 19 D HN 0.444 nan 8.370 nan 0.000 0.480 20 V N 2.051 121.674 119.914 -0.484 0.000 3.514 20 V HA 0.296 4.416 4.120 -0.000 0.000 0.301 20 V C 0.984 176.909 176.094 -0.282 0.000 1.346 20 V CA -0.256 61.842 62.300 -0.336 0.000 1.156 20 V CB -0.684 30.974 31.823 -0.275 0.000 1.029 20 V HN 0.256 nan 8.190 nan 0.000 0.428 21 R N 1.615 121.955 120.500 -0.268 0.000 2.738 21 R HA 0.377 4.717 4.340 -0.000 0.000 0.275 21 R C 0.965 177.146 176.300 -0.198 0.000 1.121 21 R CA 0.452 56.434 56.100 -0.197 0.000 1.207 21 R CB 0.070 30.279 30.300 -0.152 0.000 1.141 21 R HN 0.567 nan 8.270 nan 0.000 0.571 22 T N -1.907 112.522 114.554 -0.208 0.000 2.802 22 T HA -0.010 4.340 4.350 -0.000 0.000 0.305 22 T C 1.089 175.729 174.700 -0.099 0.000 1.053 22 T CA -0.448 61.556 62.100 -0.160 0.000 1.058 22 T CB 0.680 69.436 68.868 -0.186 0.000 0.988 22 T HN 0.542 nan 8.240 nan 0.000 0.539 23 E N 1.301 121.456 120.200 -0.075 0.000 2.118 23 E HA -0.096 4.254 4.350 -0.000 0.000 0.195 23 E C 2.354 178.977 176.600 0.037 0.000 0.992 23 E CA 1.096 57.484 56.400 -0.019 0.000 0.804 23 E CB -0.717 28.965 29.700 -0.030 0.000 0.741 23 E HN 0.917 nan 8.360 nan 0.000 0.458 24 G N 1.311 110.109 108.800 -0.003 0.000 2.446 24 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.217 24 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.217 24 G C 1.326 176.227 174.900 0.002 0.000 1.168 24 G CA 0.840 45.942 45.100 0.003 0.000 0.771 24 G HN 0.237 nan 8.290 nan 0.000 0.551 25 E N -0.877 119.307 120.200 -0.027 0.000 2.072 25 E HA -0.066 4.284 4.350 -0.000 0.000 0.190 25 E C 2.086 178.674 176.600 -0.019 0.000 0.982 25 E CA 0.743 57.118 56.400 -0.041 0.000 0.803 25 E CB -0.270 29.378 29.700 -0.086 0.000 0.755 25 E HN 0.553 nan 8.360 nan 0.000 0.453 26 Y N 2.086 122.319 120.300 -0.112 0.000 2.181 26 Y HA -0.219 4.331 4.550 -0.000 0.000 0.288 26 Y C 1.829 177.769 175.900 0.068 0.000 1.146 26 Y CA 1.772 59.828 58.100 -0.074 0.000 1.164 26 Y CB 0.066 38.430 38.460 -0.160 0.000 0.982 26 Y HN -0.030 nan 8.280 nan 0.000 0.515 27 E N -0.039 120.214 120.200 0.089 0.000 2.153 27 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 27 E C 2.131 178.714 176.600 -0.028 0.000 0.988 27 E CA 1.235 57.652 56.400 0.028 0.000 0.811 27 E CB -0.154 29.587 29.700 0.069 0.000 0.746 27 E HN 0.670 nan 8.360 nan 0.000 0.466 28 E N 0.313 120.495 120.200 -0.030 0.000 2.047 28 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 28 E C -0.078 176.479 176.600 -0.072 0.000 0.987 28 E CA 0.969 57.348 56.400 -0.036 0.000 0.799 28 E CB 0.425 30.116 29.700 -0.015 0.000 0.752 28 E HN -0.005 nan 8.360 nan 0.000 0.449 29 D N -1.303 119.023 120.400 -0.123 0.000 2.769 29 D HA 0.190 4.830 4.640 -0.000 0.000 0.219 29 D C -1.408 174.721 176.300 -0.284 0.000 1.245 29 D CA -0.350 53.551 54.000 -0.165 0.000 0.801 29 D CB 1.493 42.314 40.800 0.035 0.000 1.598 29 D HN 0.313 nan 8.370 nan 0.000 0.485 30 H N -1.325 117.600 119.070 -0.241 0.000 2.990 30 H HA 0.602 5.158 4.556 -0.000 0.000 0.343 30 H C -0.398 174.879 175.328 -0.085 0.000 1.270 30 H CA -0.898 54.998 56.048 -0.253 0.000 1.118 30 H CB 0.687 30.215 29.762 -0.389 0.000 1.861 30 H HN 0.157 nan 8.280 nan 0.000 0.544 31 I N 1.619 122.164 120.570 -0.041 0.000 2.692 31 I HA -0.036 4.134 4.170 -0.000 0.000 0.284 31 I C 0.222 176.222 176.117 -0.196 0.000 1.159 31 I CA -0.511 60.415 61.300 -0.623 0.000 1.423 31 I CB 0.443 37.765 38.000 -1.129 0.000 1.380 31 I HN 0.489 nan 8.210 nan 0.000 0.580 32 L N 7.263 128.368 121.223 -0.198 0.000 2.559 32 L HA -0.006 4.334 4.340 -0.000 0.000 0.274 32 L C 0.698 177.585 176.870 0.029 0.000 1.205 32 L CA 0.662 55.490 54.840 -0.020 0.000 0.907 32 L CB -0.598 41.479 42.059 0.030 0.000 1.153 32 L HN 0.820 nan 8.230 nan 0.000 0.490 33 N N 1.191 119.968 118.700 0.129 0.000 2.909 33 N HA -0.218 4.522 4.740 -0.000 0.000 0.242 33 N C 0.152 175.768 175.510 0.176 0.000 0.975 33 N CA 0.601 53.742 53.050 0.152 0.000 0.921 33 N CB -1.160 37.403 38.487 0.126 0.000 1.112 33 N HN 0.931 nan 8.380 nan 0.000 0.581 34 A N 0.801 123.765 122.820 0.240 0.000 2.445 34 A HA 0.495 4.815 4.320 -0.000 0.000 0.242 34 A C 0.673 178.364 177.584 0.179 0.000 1.075 34 A CA -0.105 52.095 52.037 0.272 0.000 0.777 34 A CB 0.102 19.371 19.000 0.448 0.000 1.013 34 A HN 0.414 nan 8.150 nan 0.000 0.493 35 I N -0.353 120.243 120.570 0.045 0.000 2.577 35 I HA 0.630 4.799 4.170 -0.000 0.000 0.305 35 I C -0.010 175.853 176.117 -0.423 0.000 0.986 35 I CA -0.909 60.300 61.300 -0.151 0.000 1.189 35 I CB 1.521 39.442 38.000 -0.132 0.000 1.355 35 I HN 0.604 nan 8.210 nan 0.000 0.476 39 L N 0.256 121.252 121.223 -0.380 0.000 2.056 39 L HA 0.070 4.410 4.340 -0.000 0.000 0.207 39 L C 0.050 176.543 176.870 -0.628 0.000 1.078 39 L CA 1.554 56.037 54.840 -0.596 0.000 0.749 39 L CB -0.061 41.482 42.059 -0.861 0.000 0.901 39 L HN 0.322 nan 8.230 nan 0.000 0.433 40 F N -0.660 119.237 119.950 -0.088 0.000 2.532 40 F HA 0.382 4.909 4.527 0.000 0.000 0.321 40 F C 0.358 176.097 175.800 -0.101 0.000 1.089 40 F CA -1.380 56.576 58.000 -0.074 0.000 0.926 40 F CB 1.022 40.024 39.000 0.004 0.000 1.168 40 F HN -0.284 nan 8.300 nan 0.000 0.459 41 K N 1.255 121.707 120.400 0.087 0.000 2.230 41 K HA 0.082 4.402 4.320 -0.000 0.000 0.253 41 K C 0.738 177.354 176.600 0.026 0.000 1.008 41 K CA -0.371 55.921 56.287 0.007 0.000 0.910 41 K CB 0.462 32.938 32.500 -0.039 0.000 0.994 41 K HN 0.473 nan 8.250 nan 0.000 0.495 42 N N 2.035 120.739 118.700 0.006 0.000 2.061 42 N HA -0.228 4.512 4.740 -0.000 0.000 0.193 42 N C 1.321 176.858 175.510 0.045 0.000 1.030 42 N CA 1.783 54.849 53.050 0.027 0.000 0.856 42 N CB -0.553 37.941 38.487 0.011 0.000 1.023 42 N HN 0.639 nan 8.380 nan 0.000 0.424 43 N N 1.174 119.867 118.700 -0.012 0.000 2.188 43 N HA -0.151 4.589 4.740 -0.000 0.000 0.184 43 N C 1.268 176.714 175.510 -0.105 0.000 1.018 43 N CA 1.102 54.129 53.050 -0.039 0.000 0.858 43 N CB -0.624 37.833 38.487 -0.051 0.000 0.989 43 N HN 0.410 nan 8.380 nan 0.000 0.426 44 E N -0.203 119.863 120.200 -0.223 0.000 2.051 44 E HA -0.242 4.108 4.350 -0.000 0.000 0.192 44 E C 1.896 178.325 176.600 -0.285 0.000 0.991 44 E CA 1.315 57.423 56.400 -0.486 0.000 0.799 44 E CB -0.361 28.891 29.700 -0.746 0.000 0.748 44 E HN 0.572 nan 8.360 nan 0.000 0.449 45 H N 1.297 120.227 119.070 -0.234 0.000 2.319 45 H HA -0.123 4.433 4.556 0.000 0.000 0.297 45 H C 1.804 177.060 175.328 -0.121 0.000 1.097 45 H CA 2.091 58.032 56.048 -0.177 0.000 1.285 45 H CB 0.003 29.778 29.762 0.022 0.000 1.368 45 H HN 0.027 nan 8.280 nan 0.000 0.495 46 N N 0.384 119.034 118.700 -0.084 0.000 2.166 46 N HA -0.134 4.606 4.740 -0.000 0.000 0.186 46 N C 1.893 177.337 175.510 -0.111 0.000 1.019 46 N CA 1.158 54.140 53.050 -0.113 0.000 0.856 46 N CB -0.252 38.229 38.487 -0.010 0.000 0.993 46 N HN 0.563 nan 8.380 nan 0.000 0.426 47 E N 0.515 120.669 120.200 -0.077 0.000 2.072 47 E HA -0.064 4.286 4.350 -0.000 0.000 0.190 47 E C 1.797 178.364 176.600 -0.056 0.000 0.982 47 E CA 0.536 56.922 56.400 -0.025 0.000 0.803 47 E CB 0.204 29.942 29.700 0.063 0.000 0.755 47 E HN 0.038 nan 8.360 nan 0.000 0.453 48 V N 0.555 120.385 119.914 -0.141 0.000 2.343 48 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 48 V C 2.417 178.440 176.094 -0.118 0.000 1.051 48 V CA 1.958 64.145 62.300 -0.190 0.000 1.036 48 V CB -0.931 30.632 31.823 -0.433 0.000 0.654 48 V HN 0.383 nan 8.190 nan 0.000 0.451 49 G N -0.547 108.148 108.800 -0.175 0.000 2.418 49 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 49 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 49 G C 1.699 176.611 174.900 0.020 0.000 1.158 49 G CA 1.554 46.608 45.100 -0.078 0.000 0.771 49 G HN 0.474 nan 8.290 nan 0.000 0.545 50 T N 1.260 115.802 114.554 -0.019 0.000 2.777 50 T HA -0.018 4.332 4.350 -0.000 0.000 0.266 50 T C 2.397 177.104 174.700 0.012 0.000 1.040 50 T CA 0.891 62.989 62.100 -0.003 0.000 1.141 50 T CB -0.136 68.725 68.868 -0.012 0.000 0.868 50 T HN 0.238 nan 8.240 nan 0.000 0.444 51 I N 0.081 120.662 120.570 0.019 0.000 2.163 51 I HA -0.202 3.968 4.170 -0.000 0.000 0.243 51 I C 2.298 178.466 176.117 0.085 0.000 1.085 51 I CA 1.450 62.769 61.300 0.032 0.000 1.347 51 I CB -0.390 37.618 38.000 0.013 0.000 1.044 51 I HN 0.200 nan 8.210 nan 0.000 0.408 52 Y N 2.166 122.442 120.300 -0.039 0.000 2.128 52 Y HA -0.197 4.353 4.550 -0.000 0.000 0.284 52 Y C 1.794 177.689 175.900 -0.009 0.000 1.154 52 Y CA 1.203 59.291 58.100 -0.020 0.000 1.149 52 Y CB -0.434 38.010 38.460 -0.026 0.000 0.976 52 Y HN 0.012 nan 8.280 nan 0.000 0.505 56 G N 2.011 110.822 108.800 0.017 0.000 2.655 56 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.680 56 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.680 56 G C 0.163 175.217 174.900 0.257 0.000 1.302 56 G CA 0.131 45.269 45.100 0.063 0.000 0.872 56 G HN 0.098 nan 8.290 nan 0.000 0.540 57 K N -0.817 119.794 120.400 0.351 0.000 2.063 57 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 57 K C 2.169 178.908 176.600 0.232 0.000 1.048 57 K CA 2.285 58.790 56.287 0.363 0.000 0.928 57 K CB -0.299 32.388 32.500 0.312 0.000 0.713 57 K HN 0.703 nan 8.250 nan 0.000 0.442 58 H N 0.751 119.891 119.070 0.118 0.000 2.319 58 H HA -0.077 4.479 4.556 -0.000 0.000 0.299 58 H C 1.615 176.994 175.328 0.084 0.000 1.092 58 H CA 2.278 58.380 56.048 0.089 0.000 1.302 58 H CB 0.087 29.890 29.762 0.068 0.000 1.373 58 H HN 0.338 nan 8.280 nan 0.000 0.497 59 E N -0.700 119.510 120.200 0.017 0.000 2.208 59 E HA -0.050 4.300 4.350 -0.000 0.000 0.193 59 E C 2.214 178.796 176.600 -0.029 0.000 0.988 59 E CA 0.564 56.926 56.400 -0.063 0.000 0.828 59 E CB -0.042 29.661 29.700 0.005 0.000 0.763 59 E HN 0.611 nan 8.360 nan 0.000 0.478 60 A N 0.801 123.646 122.820 0.042 0.000 1.929 60 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 60 A C 2.060 179.629 177.584 -0.026 0.000 1.176 60 A CA 0.745 52.794 52.037 0.020 0.000 0.628 60 A CB -0.369 18.678 19.000 0.079 0.000 0.816 60 A HN 0.138 nan 8.150 nan 0.000 0.444 61 I N -0.401 120.167 120.570 -0.003 0.000 2.226 61 I HA -0.329 3.841 4.170 -0.000 0.000 0.245 61 I C 2.785 178.944 176.117 0.070 0.000 1.100 61 I CA 1.534 62.837 61.300 0.006 0.000 1.374 61 I CB -0.421 37.625 38.000 0.077 0.000 1.057 61 I HN 0.427 nan 8.210 nan 0.000 0.413 62 Q N 0.486 120.307 119.800 0.036 0.000 2.061 62 Q HA -0.300 4.040 4.340 -0.000 0.000 0.204 62 Q C 2.208 178.219 176.000 0.017 0.000 0.984 62 Q CA 1.862 57.700 55.803 0.058 0.000 0.846 62 Q CB -0.191 28.491 28.738 -0.093 0.000 0.902 62 Q HN 0.257 nan 8.270 nan 0.000 0.421 63 K N 0.362 120.715 120.400 -0.079 0.000 2.097 63 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 63 K C 1.952 178.427 176.600 -0.208 0.000 1.049 63 K CA 1.478 57.638 56.287 -0.211 0.000 0.933 63 K CB -0.709 31.665 32.500 -0.210 0.000 0.717 63 K HN 0.256 nan 8.250 nan 0.000 0.442 64 G N 0.065 108.832 108.800 -0.055 0.000 2.491 64 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.218 64 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.218 64 G C 1.293 176.247 174.900 0.089 0.000 1.180 64 G CA 1.122 46.293 45.100 0.117 0.000 0.774 64 G HN 0.311 nan 8.290 nan 0.000 0.562 65 F N 1.699 121.687 119.950 0.063 0.000 2.120 65 F HA -0.064 4.463 4.527 -0.000 0.000 0.300 65 F C 2.527 178.352 175.800 0.042 0.000 1.095 65 F CA 1.546 59.572 58.000 0.044 0.000 1.249 65 F CB -0.287 38.716 39.000 0.005 0.000 0.995 65 F HN 0.098 nan 8.300 nan 0.000 0.480 66 D N -1.142 119.325 120.400 0.111 0.000 2.123 66 D HA -0.208 4.432 4.640 -0.000 0.000 0.196 66 D C 1.982 178.358 176.300 0.127 0.000 0.992 66 D CA 1.531 55.524 54.000 -0.012 0.000 0.833 66 D CB -0.471 40.157 40.800 -0.287 0.000 0.954 66 D HN 0.292 nan 8.370 nan 0.000 0.455 67 Y N -0.320 120.118 120.300 0.230 0.000 2.510 67 Y HA 0.075 4.625 4.550 -0.000 0.000 0.273 67 Y C 2.118 178.146 175.900 0.215 0.000 1.119 67 Y CA 0.020 58.291 58.100 0.284 0.000 1.286 67 Y CB 0.025 38.661 38.460 0.293 0.000 1.061 67 Y HN -0.065 nan 8.280 nan 0.000 0.542 68 V N -3.444 116.625 119.914 0.259 0.000 3.548 68 V HA 0.122 4.242 4.120 -0.000 0.000 0.279 68 V C 1.849 177.903 176.094 -0.067 0.000 1.446 68 V CA 0.795 63.073 62.300 -0.036 0.000 1.023 68 V CB -0.052 31.699 31.823 -0.119 0.000 0.820 68 V HN 0.235 nan 8.190 nan 0.000 0.438 69 S N 1.794 117.575 115.700 0.135 0.000 2.399 69 S HA -0.256 4.214 4.470 -0.000 0.000 0.231 69 S C 2.012 176.687 174.600 0.124 0.000 1.022 69 S CA 1.713 60.020 58.200 0.177 0.000 0.983 69 S CB -1.119 62.251 63.200 0.284 0.000 0.803 69 S HN 1.010 nan 8.310 nan 0.000 0.480 70 Y N 1.310 121.661 120.300 0.085 0.000 2.457 70 Y HA 0.386 4.937 4.550 0.000 0.000 0.292 70 Y C 1.818 177.744 175.900 0.043 0.000 1.125 70 Y CA 0.440 58.576 58.100 0.059 0.000 1.254 70 Y CB -0.348 38.147 38.460 0.059 0.000 1.012 70 Y HN 0.115 nan 8.280 nan 0.000 0.555 71 K N 0.787 120.816 120.400 -0.617 0.000 2.418 71 K HA 0.107 4.427 4.320 -0.000 0.000 0.195 71 K C 1.636 178.122 176.600 -0.191 0.000 1.035 71 K CA 0.577 56.586 56.287 -0.463 0.000 1.003 71 K CB -0.003 32.174 32.500 -0.537 0.000 0.793 71 K HN 0.408 nan 8.250 nan 0.000 0.494 72 L N 1.046 122.201 121.223 -0.114 0.000 2.109 72 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 72 L C 2.552 179.429 176.870 0.010 0.000 1.086 72 L CA 1.133 55.943 54.840 -0.051 0.000 0.760 72 L CB -0.353 41.697 42.059 -0.015 0.000 0.910 72 L HN 0.154 nan 8.230 nan 0.000 0.437 73 K N 0.577 120.995 120.400 0.030 0.000 2.057 73 K HA -0.272 4.048 4.320 -0.000 0.000 0.207 73 K C 1.714 178.373 176.600 0.099 0.000 1.049 73 K CA 2.153 58.489 56.287 0.083 0.000 0.931 73 K CB -0.067 32.474 32.500 0.068 0.000 0.714 73 K HN 0.203 nan 8.250 nan 0.000 0.440 74 D N 0.285 120.703 120.400 0.031 0.000 2.144 74 D HA -0.133 4.507 4.640 -0.000 0.000 0.199 74 D C 1.834 178.117 176.300 -0.029 0.000 0.984 74 D CA 1.074 55.074 54.000 -0.000 0.000 0.834 74 D CB 0.058 40.842 40.800 -0.026 0.000 0.955 74 D HN 0.277 nan 8.370 nan 0.000 0.465 75 I N -0.355 120.193 120.570 -0.037 0.000 2.179 75 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 75 I C 2.029 178.132 176.117 -0.024 0.000 1.088 75 I CA 0.970 62.235 61.300 -0.059 0.000 1.357 75 I CB -0.441 37.510 38.000 -0.081 0.000 1.051 75 I HN 0.150 nan 8.210 nan 0.000 0.409 76 Y N 1.703 121.965 120.300 -0.063 0.000 2.128 76 Y HA -0.259 4.291 4.550 -0.000 0.000 0.284 76 Y C 2.239 178.115 175.900 -0.040 0.000 1.154 76 Y CA 1.694 59.765 58.100 -0.048 0.000 1.149 76 Y CB -0.396 38.042 38.460 -0.036 0.000 0.976 76 Y HN 0.018 nan 8.280 nan 0.000 0.505 77 L N -0.021 121.075 121.223 -0.211 0.000 2.093 77 L HA -0.230 4.109 4.340 -0.000 0.000 0.208 77 L C 2.580 179.311 176.870 -0.232 0.000 1.085 77 L CA 1.494 56.174 54.840 -0.266 0.000 0.755 77 L CB -0.569 41.459 42.059 -0.053 0.000 0.904 77 L HN 0.331 nan 8.230 nan 0.000 0.435 78 Q N -0.424 119.279 119.800 -0.162 0.000 2.079 78 Q HA -0.150 4.190 4.340 -0.000 0.000 0.200 78 Q C 2.459 178.370 176.000 -0.149 0.000 0.974 78 Q CA 1.449 57.173 55.803 -0.131 0.000 0.840 78 Q CB -0.171 28.500 28.738 -0.112 0.000 0.898 78 Q HN 0.555 nan 8.270 nan 0.000 0.430 79 A N 1.188 123.898 122.820 -0.183 0.000 1.898 79 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 79 A C 2.307 179.772 177.584 -0.198 0.000 1.181 79 A CA 1.531 53.468 52.037 -0.166 0.000 0.620 79 A CB -0.716 18.201 19.000 -0.139 0.000 0.819 79 A HN 0.386 nan 8.150 nan 0.000 0.442 80 A N -0.192 122.415 122.820 -0.355 0.000 1.908 80 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 80 A C 1.970 179.452 177.584 -0.171 0.000 1.181 80 A CA 2.193 54.031 52.037 -0.331 0.000 0.627 80 A CB -0.502 18.149 19.000 -0.581 0.000 0.818 80 A HN 0.576 nan 8.150 nan 0.000 0.445 81 E N 0.173 120.283 120.200 -0.150 0.000 2.077 81 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 81 E C 1.819 178.406 176.600 -0.022 0.000 0.989 81 E CA 1.287 57.641 56.400 -0.077 0.000 0.800 81 E CB -0.406 29.254 29.700 -0.067 0.000 0.746 81 E HN 0.591 nan 8.360 nan 0.000 0.452 82 L N -0.065 121.158 121.223 -0.001 0.000 2.083 82 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 82 L C 2.474 179.422 176.870 0.130 0.000 1.083 82 L CA 1.060 55.969 54.840 0.115 0.000 0.752 82 L CB -0.542 41.548 42.059 0.052 0.000 0.899 82 L HN 0.235 nan 8.230 nan 0.000 0.433 83 A N -0.053 122.783 122.820 0.026 0.000 2.070 83 A HA -0.127 4.193 4.320 -0.000 0.000 0.220 83 A C 2.192 179.778 177.584 0.004 0.000 1.159 83 A CA 1.158 53.205 52.037 0.017 0.000 0.656 83 A CB -0.588 18.395 19.000 -0.028 0.000 0.800 83 A HN 0.406 nan 8.150 nan 0.000 0.453 84 L N -0.659 120.555 121.223 -0.015 0.000 2.275 84 L HA -0.098 4.242 4.340 -0.000 0.000 0.215 84 L C 1.716 178.548 176.870 -0.064 0.000 1.119 84 L CA 0.832 55.651 54.840 -0.035 0.000 0.790 84 L CB -0.300 41.736 42.059 -0.040 0.000 0.919 84 L HN 0.396 nan 8.230 nan 0.000 0.443 85 N N -2.064 116.585 118.700 -0.084 0.000 2.317 85 N HA 0.094 4.834 4.740 -0.000 0.000 0.199 85 N C -0.466 174.745 175.510 -0.498 0.000 1.145 85 N CA 0.253 53.136 53.050 -0.279 0.000 0.882 85 N CB 0.913 39.208 38.487 -0.320 0.000 1.113 85 N HN 0.139 nan 8.380 nan 0.000 0.486 86 Y N 0.476 120.766 120.300 -0.017 0.000 2.462 86 Y HA 0.294 4.844 4.550 -0.000 0.000 0.346 86 Y C 0.643 176.536 175.900 -0.012 0.000 0.976 86 Y CA -0.974 57.120 58.100 -0.011 0.000 1.044 86 Y CB 1.677 40.129 38.460 -0.013 0.000 1.230 86 Y HN -0.233 nan 8.280 nan 0.000 0.455 87 D N 0.175 120.661 120.400 0.144 0.000 2.234 87 D HA -0.016 4.624 4.640 -0.000 0.000 0.205 87 D C -0.329 176.027 176.300 0.094 0.000 0.962 87 D CA 1.225 55.277 54.000 0.087 0.000 0.855 87 D CB 0.295 41.135 40.800 0.066 0.000 0.951 87 D HN 0.410 nan 8.370 nan 0.000 0.500 88 N N 0.219 118.989 118.700 0.115 0.000 2.310 88 N HA 0.358 5.098 4.740 -0.000 0.000 0.292 88 N C -0.943 174.574 175.510 0.011 0.000 1.049 88 N CA -0.366 52.742 53.050 0.095 0.000 0.849 88 N CB 2.662 41.207 38.487 0.097 0.000 1.532 88 N HN -0.098 nan 8.380 nan 0.000 0.479 89 I N 1.840 122.409 120.570 -0.001 0.000 2.410 89 I HA 0.340 4.510 4.170 -0.000 0.000 0.286 89 I C -0.533 175.535 176.117 -0.081 0.000 1.009 89 I CA -0.884 60.359 61.300 -0.094 0.000 1.111 89 I CB 1.970 39.925 38.000 -0.075 0.000 1.262 89 I HN 0.011 nan 8.210 nan 0.000 0.443 90 V N 7.296 127.065 119.914 -0.243 0.000 2.378 90 V HA 0.460 4.580 4.120 -0.000 0.000 0.288 90 V C 0.145 176.201 176.094 -0.063 0.000 1.016 90 V CA -0.470 61.696 62.300 -0.222 0.000 0.840 90 V CB 1.778 33.205 31.823 -0.661 0.000 0.994 90 V HN 0.483 nan 8.190 nan 0.000 0.431 91 I N 6.220 126.812 120.570 0.037 0.000 2.392 91 I HA 0.549 4.719 4.170 -0.000 0.000 0.295 91 I C -0.639 175.588 176.117 0.184 0.000 0.985 91 I CA -0.650 60.686 61.300 0.059 0.000 1.221 91 I CB 1.382 39.375 38.000 -0.012 0.000 1.366 91 I HN 0.780 nan 8.210 nan 0.000 0.467 92 Y N 5.077 125.407 120.300 0.051 0.000 2.534 92 Y HA 0.704 5.254 4.550 0.000 0.000 0.345 92 Y C -0.399 175.536 175.900 0.060 0.000 1.031 92 Y CA -1.195 56.956 58.100 0.086 0.000 1.022 92 Y CB 0.999 39.555 38.460 0.159 0.000 1.292 92 Y HN 0.739 nan 8.280 nan 0.000 0.459 93 C N 1.055 120.467 119.300 0.186 0.000 3.188 93 C HA 0.946 5.406 4.460 -0.000 0.000 0.379 93 C C 1.752 176.899 174.990 0.261 0.000 2.263 93 C CA 0.003 59.082 59.018 0.102 0.000 1.616 93 C CB 1.182 28.947 27.740 0.041 0.000 2.632 93 C HN 1.250 nan 8.230 nan 0.000 0.488 94 A N 0.307 123.246 122.820 0.200 0.000 1.898 94 A HA 0.082 4.402 4.320 -0.000 0.000 0.216 94 A C 2.112 179.843 177.584 0.245 0.000 1.181 94 A CA 1.383 53.570 52.037 0.249 0.000 0.620 94 A CB -0.466 18.651 19.000 0.195 0.000 0.819 94 A HN 0.856 nan 8.150 nan 0.000 0.442 95 R N -2.640 117.970 120.500 0.182 0.000 2.549 95 R HA 0.282 4.622 4.340 -0.000 0.000 0.361 95 R C 0.634 177.009 176.300 0.125 0.000 0.969 95 R CA 0.453 56.640 56.100 0.146 0.000 1.158 95 R CB 0.703 31.077 30.300 0.123 0.000 1.456 95 R HN 0.707 nan 8.270 nan 0.000 0.540 96 G N 1.102 109.982 108.800 0.133 0.000 2.212 96 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.255 96 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.255 96 G C 0.190 175.136 174.900 0.077 0.000 1.062 96 G CA -0.007 45.159 45.100 0.109 0.000 0.815 96 G HN 0.476 nan 8.290 nan 0.000 0.497 100 S N 0.197 115.872 115.700 -0.042 0.000 2.414 100 S HA 0.008 4.478 4.470 -0.000 0.000 0.227 100 S C 1.894 176.482 174.600 -0.019 0.000 1.022 100 S CA 1.036 59.217 58.200 -0.031 0.000 0.958 100 S CB -0.064 63.150 63.200 0.022 0.000 0.797 100 S HN 0.428 nan 8.310 nan 0.000 0.493 101 G N 2.244 111.039 108.800 -0.007 0.000 2.402 101 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.216 101 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.216 101 G C 1.776 176.667 174.900 -0.017 0.000 1.162 101 G CA 1.244 46.343 45.100 -0.000 0.000 0.777 101 G HN 0.740 nan 8.290 nan 0.000 0.539 102 S N 0.779 116.457 115.700 -0.037 0.000 2.368 102 S HA -0.065 4.405 4.470 -0.000 0.000 0.225 102 S C 2.274 176.844 174.600 -0.051 0.000 1.030 102 S CA 1.062 59.234 58.200 -0.047 0.000 0.999 102 S CB -0.272 62.878 63.200 -0.084 0.000 0.844 102 S HN 0.108 nan 8.310 nan 0.000 0.459 103 I N 1.819 122.347 120.570 -0.071 0.000 2.226 103 I HA -0.060 4.110 4.170 -0.000 0.000 0.245 103 I C 2.559 178.650 176.117 -0.044 0.000 1.100 103 I CA 0.691 61.949 61.300 -0.070 0.000 1.374 103 I CB -1.465 36.474 38.000 -0.100 0.000 1.057 103 I HN 0.231 nan 8.210 nan 0.000 0.413 104 V N 0.952 120.846 119.914 -0.034 0.000 2.358 104 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 104 V C 2.214 178.295 176.094 -0.023 0.000 1.047 104 V CA 1.721 64.005 62.300 -0.026 0.000 1.035 104 V CB -0.752 31.066 31.823 -0.007 0.000 0.658 104 V HN 0.459 nan 8.190 nan 0.000 0.452 105 N N -0.309 118.381 118.700 -0.015 0.000 2.120 105 N HA -0.170 4.570 4.740 -0.000 0.000 0.188 105 N C 1.793 177.298 175.510 -0.008 0.000 1.024 105 N CA 1.250 54.294 53.050 -0.010 0.000 0.852 105 N CB -0.067 38.419 38.487 -0.002 0.000 1.003 105 N HN 0.296 nan 8.380 nan 0.000 0.424 106 L N 1.653 122.871 121.223 -0.007 0.000 2.027 106 L HA -0.069 4.271 4.340 -0.000 0.000 0.206 106 L C 1.982 178.855 176.870 0.006 0.000 1.074 106 L CA 1.334 56.173 54.840 -0.002 0.000 0.745 106 L CB -0.604 41.455 42.059 -0.001 0.000 0.898 106 L HN 0.152 nan 8.230 nan 0.000 0.433 107 L N -1.067 120.163 121.223 0.012 0.000 2.042 107 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 107 L C 2.729 179.611 176.870 0.020 0.000 1.076 107 L CA 1.623 56.486 54.840 0.039 0.000 0.749 107 L CB -0.795 41.274 42.059 0.017 0.000 0.893 107 L HN 0.431 nan 8.230 nan 0.000 0.432 108 S N -0.409 115.282 115.700 -0.014 0.000 2.402 108 S HA -0.172 4.298 4.470 -0.000 0.000 0.229 108 S C 2.216 176.805 174.600 -0.018 0.000 1.021 108 S CA 1.518 59.699 58.200 -0.031 0.000 0.974 108 S CB -0.206 62.964 63.200 -0.051 0.000 0.800 108 S HN 0.593 nan 8.310 nan 0.000 0.484 109 S N 0.988 116.681 115.700 -0.012 0.000 2.453 109 S HA 0.135 4.605 4.470 -0.000 0.000 0.231 109 S C 1.572 176.163 174.600 -0.015 0.000 1.005 109 S CA 0.618 58.810 58.200 -0.014 0.000 0.949 109 S CB -0.611 62.581 63.200 -0.013 0.000 0.774 109 S HN 0.583 nan 8.310 nan 0.000 0.510 110 L N 0.927 122.148 121.223 -0.004 0.000 2.591 110 L HA 0.362 4.702 4.340 -0.000 0.000 0.228 110 L C 1.773 178.673 176.870 0.049 0.000 1.133 110 L CA 0.336 55.174 54.840 -0.004 0.000 0.880 110 L CB -0.506 41.538 42.059 -0.026 0.000 1.033 110 L HN 0.595 nan 8.230 nan 0.000 0.450 111 G N -0.000 108.819 108.800 0.032 0.000 2.157 111 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.239 111 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.239 111 G C 0.150 175.065 174.900 0.026 0.000 0.982 111 G CA -0.123 44.991 45.100 0.023 0.000 0.650 111 G HN 0.085 nan 8.290 nan 0.000 0.527 112 V N 1.399 121.336 119.914 0.038 0.000 2.389 112 V HA 0.356 4.476 4.120 -0.000 0.000 0.264 112 V C 0.766 176.830 176.094 -0.051 0.000 1.049 112 V CA -0.630 61.671 62.300 0.002 0.000 0.932 112 V CB 1.237 33.068 31.823 0.013 0.000 1.011 112 V HN 0.405 nan 8.190 nan 0.000 0.475 113 N N 5.344 123.997 118.700 -0.078 0.000 2.406 113 N HA 0.211 4.951 4.740 -0.000 0.000 0.274 113 N C -0.567 174.828 175.510 -0.193 0.000 1.249 113 N CA 0.109 53.068 53.050 -0.151 0.000 0.951 113 N CB 0.419 38.824 38.487 -0.137 0.000 1.241 113 N HN 0.642 nan 8.380 nan 0.000 0.485 114 V N 1.349 121.117 119.914 -0.244 0.000 3.078 114 V HA 0.685 4.805 4.120 -0.000 0.000 0.311 114 V C -1.182 174.737 176.094 -0.292 0.000 1.138 114 V CA -0.985 61.191 62.300 -0.206 0.000 1.007 114 V CB 1.296 33.062 31.823 -0.096 0.000 1.045 114 V HN 0.329 nan 8.190 nan 0.000 0.432 115 Y N 0.367 120.629 120.300 -0.064 0.000 2.536 115 Y HA 0.617 5.167 4.550 -0.000 0.000 0.347 115 Y C 0.123 176.001 175.900 -0.037 0.000 1.000 115 Y CA -0.540 57.531 58.100 -0.049 0.000 1.051 115 Y CB 2.079 40.500 38.460 -0.066 0.000 1.259 115 Y HN 0.810 nan 8.280 nan 0.000 0.468 116 Q N 2.468 122.367 119.800 0.166 0.000 2.256 116 Q HA 0.363 4.703 4.340 -0.000 0.000 0.254 116 Q C -1.316 174.753 176.000 0.116 0.000 0.916 116 Q CA -1.024 54.848 55.803 0.116 0.000 0.932 116 Q CB 1.187 29.975 28.738 0.083 0.000 1.207 116 Q HN 0.729 nan 8.270 nan 0.000 0.426 117 L N 4.204 125.507 121.223 0.133 0.000 2.433 117 L HA 0.125 4.465 4.340 -0.000 0.000 0.275 117 L C -0.150 176.781 176.870 0.103 0.000 1.128 117 L CA 0.622 55.534 54.840 0.121 0.000 0.875 117 L CB 0.712 42.885 42.059 0.190 0.000 1.171 117 L HN 0.669 nan 8.230 nan 0.000 0.463 118 E N 4.361 124.600 120.200 0.064 0.000 2.417 118 E HA 0.286 4.636 4.350 -0.000 0.000 0.261 118 E C 1.126 177.764 176.600 0.063 0.000 1.000 118 E CA 0.864 57.298 56.400 0.057 0.000 0.919 118 E CB 0.206 29.926 29.700 0.034 0.000 0.955 118 E HN 0.954 nan 8.360 nan 0.000 0.455 119 G N 3.050 111.895 108.800 0.075 0.000 2.184 119 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.264 119 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.264 119 G C 0.740 175.706 174.900 0.110 0.000 0.975 119 G CA 0.202 45.350 45.100 0.080 0.000 0.642 119 G HN 1.404 nan 8.290 nan 0.000 0.536 120 G N -1.053 107.834 108.800 0.145 0.000 2.601 120 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.252 120 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.252 120 G C 0.525 175.555 174.900 0.216 0.000 1.294 120 G CA 0.859 46.101 45.100 0.236 0.000 0.912 120 G HN 1.511 nan 8.290 nan 0.000 0.574 121 Y N 1.499 121.915 120.300 0.193 0.000 2.207 121 Y HA -0.143 4.407 4.550 -0.000 0.000 0.287 121 Y C 2.967 178.943 175.900 0.127 0.000 1.156 121 Y CA 2.919 61.083 58.100 0.106 0.000 1.182 121 Y CB -0.307 38.291 38.460 0.230 0.000 0.979 121 Y HN 0.682 nan 8.280 nan 0.000 0.521 122 K N -0.013 120.435 120.400 0.081 0.000 2.089 122 K HA -0.266 4.054 4.320 -0.000 0.000 0.210 122 K C 2.195 178.768 176.600 -0.045 0.000 1.048 122 K CA 1.542 57.830 56.287 0.001 0.000 0.926 122 K CB -0.450 32.095 32.500 0.076 0.000 0.714 122 K HN 0.392 nan 8.250 nan 0.000 0.448 123 A N 0.195 123.014 122.820 -0.000 0.000 1.933 123 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 123 A C 2.040 179.628 177.584 0.007 0.000 1.175 123 A CA 1.436 53.480 52.037 0.011 0.000 0.628 123 A CB -0.811 18.205 19.000 0.027 0.000 0.814 123 A HN 0.616 nan 8.150 nan 0.000 0.444 124 Y N 0.622 120.792 120.300 -0.216 0.000 2.163 124 Y HA -0.193 4.357 4.550 -0.000 0.000 0.288 124 Y C 2.494 178.257 175.900 -0.228 0.000 1.136 124 Y CA 2.010 59.963 58.100 -0.246 0.000 1.147 124 Y CB -0.289 37.922 38.460 -0.416 0.000 0.987 124 Y HN 0.259 nan 8.280 nan 0.000 0.509 125 R N 0.096 120.390 120.500 -0.344 0.000 2.096 125 R HA -0.206 4.134 4.340 -0.000 0.000 0.240 125 R C 1.864 178.037 176.300 -0.213 0.000 1.139 125 R CA 1.649 57.547 56.100 -0.335 0.000 0.952 125 R CB -0.497 29.636 30.300 -0.278 0.000 0.854 125 R HN 0.381 nan 8.270 nan 0.000 0.436 126 N N 0.203 118.829 118.700 -0.123 0.000 2.244 126 N HA -0.140 4.600 4.740 -0.000 0.000 0.183 126 N C 1.436 176.915 175.510 -0.053 0.000 1.016 126 N CA 0.898 53.909 53.050 -0.065 0.000 0.866 126 N CB -0.233 38.243 38.487 -0.017 0.000 0.980 126 N HN 0.145 nan 8.380 nan 0.000 0.430 127 F N 1.414 121.244 119.950 -0.199 0.000 2.146 127 F HA -0.073 4.454 4.527 -0.000 0.000 0.298 127 F C 2.038 177.682 175.800 -0.259 0.000 1.096 127 F CA 0.840 58.718 58.000 -0.204 0.000 1.275 127 F CB -0.243 38.636 39.000 -0.201 0.000 1.008 127 F HN -0.231 nan 8.300 nan 0.000 0.480 128 V N 0.787 120.449 119.914 -0.420 0.000 2.358 128 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 128 V C 2.139 178.020 176.094 -0.356 0.000 1.047 128 V CA 1.686 63.694 62.300 -0.487 0.000 1.035 128 V CB -0.553 30.974 31.823 -0.494 0.000 0.658 128 V HN 0.341 nan 8.190 nan 0.000 0.452 129 L N -0.207 120.863 121.223 -0.255 0.000 2.591 129 L HA 0.165 4.505 4.340 -0.000 0.000 0.228 129 L C 0.975 177.773 176.870 -0.120 0.000 1.133 129 L CA -0.010 54.735 54.840 -0.158 0.000 0.880 129 L CB -0.262 41.733 42.059 -0.107 0.000 1.033 129 L HN 0.320 nan 8.230 nan 0.000 0.450 130 E N 0.576 120.670 120.200 -0.176 0.000 2.558 130 E HA -0.144 4.206 4.350 -0.000 0.000 0.255 130 E C -0.295 176.267 176.600 -0.064 0.000 0.968 130 E CA 0.133 56.462 56.400 -0.118 0.000 0.939 130 E CB 0.365 29.951 29.700 -0.191 0.000 0.921 130 E HN 0.097 nan 8.360 nan 0.000 0.477 131 Y N 0.000 120.236 120.300 -0.107 0.000 2.660 131 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 131 Y CA 0.000 58.047 58.100 -0.089 0.000 1.940 131 Y CB 0.000 38.421 38.460 -0.065 0.000 1.050 131 Y HN 0.000 nan 8.280 nan 0.000 0.758