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 1snm_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTVKLM YKGQPMTFRL LLVDTPDTKH PKKGVEKYGP DATA SEQUENCE EASAFTKKMV ENAKKIEVEF DKGQRTDKYG RGLAYIYADG KMVNEALVRQ DATA SEQUENCE GLAKVAYVYK PNNTHEQHLR KSEAQAKKEK LNIWSE 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.984 176.870 0.189 0.000 1.165 7 L CA 0.000 54.933 54.840 0.155 0.000 0.813 7 L CB 0.000 42.139 42.059 0.134 0.000 0.961 8 H N -0.361 118.788 119.070 0.132 0.000 2.894 8 H HA 0.474 5.014 4.556 -0.027 0.000 0.367 8 H C -1.693 173.696 175.328 0.102 0.000 1.144 8 H CA -1.016 55.086 56.048 0.090 0.000 1.180 8 H CB 2.036 31.844 29.762 0.075 0.000 1.758 8 H HN 0.459 nan 8.280 nan 0.000 0.541 9 K N 2.493 122.899 120.400 0.011 0.000 2.322 9 K HA 0.204 4.508 4.320 -0.027 0.000 0.283 9 K C -0.271 176.381 176.600 0.086 0.000 1.042 9 K CA -0.030 56.242 56.287 -0.026 0.000 0.958 9 K CB 1.128 33.554 32.500 -0.123 0.000 0.984 9 K HN 0.603 nan 8.250 nan 0.000 0.473 10 E N 3.064 123.324 120.200 0.099 0.000 2.277 10 E HA 0.324 4.658 4.350 -0.027 0.000 0.266 10 E C -2.512 174.165 176.600 0.127 0.000 0.901 10 E CA -2.316 54.191 56.400 0.179 0.000 0.782 10 E CB 1.955 31.848 29.700 0.320 0.000 1.228 10 E HN 0.303 nan 8.360 nan 0.000 0.424 11 P HA 0.303 nan 4.420 nan 0.000 0.276 11 P C -1.370 175.988 177.300 0.097 0.000 1.244 11 P CA -0.263 62.879 63.100 0.070 0.000 0.801 11 P CB 0.984 32.712 31.700 0.045 0.000 1.006 12 A N 0.583 123.442 122.820 0.064 0.000 2.602 12 A HA 0.764 5.067 4.320 -0.027 0.000 0.290 12 A C -1.196 176.412 177.584 0.040 0.000 1.114 12 A CA -0.404 51.683 52.037 0.083 0.000 0.683 12 A CB 0.927 19.960 19.000 0.054 0.000 1.281 12 A HN 0.397 nan 8.150 nan 0.000 0.416 13 T N 1.113 115.697 114.554 0.051 0.000 2.841 13 T HA 0.501 4.834 4.350 -0.027 0.000 0.283 13 T C -0.495 174.228 174.700 0.038 0.000 1.000 13 T CA -0.361 61.761 62.100 0.036 0.000 0.977 13 T CB 1.200 70.091 68.868 0.039 0.000 0.979 13 T HN 0.787 nan 8.240 nan 0.000 0.446 14 L N 3.980 125.217 121.223 0.024 0.000 2.490 14 L HA 0.319 4.643 4.340 -0.027 0.000 0.274 14 L C 0.403 177.296 176.870 0.038 0.000 1.201 14 L CA 0.657 55.513 54.840 0.026 0.000 0.869 14 L CB -0.147 41.919 42.059 0.013 0.000 1.123 14 L HN 0.762 nan 8.230 nan 0.000 0.484 15 I N 2.461 123.061 120.570 0.049 0.000 3.393 15 I HA 0.220 4.374 4.170 -0.027 0.000 0.250 15 I C 0.242 176.382 176.117 0.040 0.000 1.122 15 I CA -0.153 61.176 61.300 0.049 0.000 1.484 15 I CB 0.257 38.297 38.000 0.066 0.000 1.468 15 I HN 0.589 nan 8.210 nan 0.000 0.461 16 K N 0.756 121.183 120.400 0.045 0.000 2.589 16 K HA 0.512 4.816 4.320 -0.027 0.000 0.265 16 K C -1.576 175.045 176.600 0.036 0.000 0.935 16 K CA -0.566 55.741 56.287 0.034 0.000 0.850 16 K CB 1.892 34.412 32.500 0.033 0.000 1.372 16 K HN 0.064 nan 8.250 nan 0.000 0.420 17 A N 4.303 127.140 122.820 0.027 0.000 2.454 17 A HA 0.332 4.635 4.320 -0.027 0.000 0.260 17 A C 0.631 178.231 177.584 0.027 0.000 1.106 17 A CA -0.215 51.839 52.037 0.028 0.000 0.780 17 A CB -0.181 18.833 19.000 0.023 0.000 1.044 17 A HN 0.736 nan 8.150 nan 0.000 0.498 18 I N 0.755 121.341 120.570 0.027 0.000 2.499 18 I HA 0.137 4.291 4.170 -0.027 0.000 0.243 18 I C 0.815 176.943 176.117 0.019 0.000 1.085 18 I CA 0.930 62.242 61.300 0.019 0.000 1.422 18 I CB 0.067 38.074 38.000 0.012 0.000 1.165 18 I HN 0.874 nan 8.210 nan 0.000 0.440 19 D N -1.283 119.131 120.400 0.023 0.000 3.103 19 D HA 0.103 4.727 4.640 -0.027 0.000 0.337 19 D C 0.989 177.313 176.300 0.040 0.000 1.356 19 D CA 0.162 54.178 54.000 0.028 0.000 0.951 19 D CB 0.109 40.919 40.800 0.018 0.000 1.438 19 D HN -0.028 nan 8.370 nan 0.000 0.562 20 G N -0.590 108.236 108.800 0.044 0.000 2.450 20 G HA2 -0.135 3.809 3.960 -0.027 0.000 0.220 20 G HA3 -0.135 3.809 3.960 -0.027 0.000 0.220 20 G C 0.629 175.558 174.900 0.048 0.000 1.130 20 G CA 1.722 46.854 45.100 0.055 0.000 0.760 20 G HN 0.713 nan 8.290 nan 0.000 0.557 21 D N -1.785 118.636 120.400 0.036 0.000 2.563 21 D HA 0.196 4.820 4.640 -0.027 0.000 0.237 21 D C 0.111 176.429 176.300 0.029 0.000 1.282 21 D CA -0.236 53.784 54.000 0.033 0.000 0.816 21 D CB 0.054 40.875 40.800 0.035 0.000 1.066 21 D HN -0.022 nan 8.370 nan 0.000 0.501 22 T N 0.362 114.934 114.554 0.029 0.000 2.928 22 T HA 0.593 4.927 4.350 -0.027 0.000 0.296 22 T C -0.704 174.024 174.700 0.048 0.000 1.000 22 T CA -0.673 61.446 62.100 0.032 0.000 0.989 22 T CB 2.072 70.942 68.868 0.002 0.000 1.005 22 T HN 0.142 nan 8.240 nan 0.000 0.442 23 V N 0.665 120.628 119.914 0.081 0.000 2.925 23 V HA 0.715 4.818 4.120 -0.027 0.000 0.311 23 V C -0.959 175.215 176.094 0.134 0.000 1.104 23 V CA -1.220 61.130 62.300 0.082 0.000 0.954 23 V CB 2.193 34.050 31.823 0.057 0.000 1.022 23 V HN 0.644 nan 8.190 nan 0.000 0.427 24 K N 3.179 123.645 120.400 0.110 0.000 2.156 24 K HA 0.780 5.084 4.320 -0.027 0.000 0.271 24 K C -1.241 175.459 176.600 0.165 0.000 0.995 24 K CA -0.444 55.930 56.287 0.145 0.000 0.890 24 K CB 1.943 34.499 32.500 0.094 0.000 1.073 24 K HN 0.658 nan 8.250 nan 0.000 0.454 25 L N 1.932 123.309 121.223 0.258 0.000 2.350 25 L HA 0.513 4.836 4.340 -0.027 0.000 0.260 25 L C -0.572 176.441 176.870 0.239 0.000 1.015 25 L CA -1.320 53.637 54.840 0.195 0.000 0.821 25 L CB 1.797 43.923 42.059 0.112 0.000 1.370 25 L HN 0.468 nan 8.230 nan 0.000 0.416 26 M N 2.190 121.897 119.600 0.178 0.000 2.084 26 M HA 0.315 4.779 4.480 -0.027 0.000 0.351 26 M C -1.539 174.900 176.300 0.232 0.000 1.240 26 M CA -0.015 55.389 55.300 0.173 0.000 1.083 26 M CB 0.331 32.991 32.600 0.099 0.000 1.593 26 M HN 0.374 nan 8.290 nan 0.000 0.463 27 Y N 5.226 125.624 120.300 0.163 0.000 2.326 27 Y HA 0.396 4.930 4.550 -0.027 0.000 0.331 27 Y C -0.197 175.796 175.900 0.155 0.000 0.962 27 Y CA -0.678 57.535 58.100 0.187 0.000 1.167 27 Y CB 0.900 39.577 38.460 0.361 0.000 1.148 27 Y HN 0.830 nan 8.280 nan 0.000 0.463 28 K N 4.795 124.938 120.400 -0.429 0.000 3.096 28 K HA -0.216 4.087 4.320 -0.027 0.000 0.266 28 K C 0.786 177.318 176.600 -0.114 0.000 1.043 28 K CA 0.954 57.047 56.287 -0.324 0.000 0.758 28 K CB -1.632 30.621 32.500 -0.412 0.000 1.260 28 K HN 1.388 nan 8.250 nan 0.000 0.481 29 G N 0.494 109.262 108.800 -0.053 0.000 2.179 29 G HA2 -0.362 3.582 3.960 -0.027 0.000 0.257 29 G HA3 -0.362 3.582 3.960 -0.027 0.000 0.257 29 G C -0.176 174.743 174.900 0.032 0.000 1.010 29 G CA 1.111 46.211 45.100 -0.001 0.000 0.736 29 G HN 0.666 nan 8.290 nan 0.000 0.513 30 Q N -0.702 119.140 119.800 0.070 0.000 2.372 30 Q HA 0.751 5.075 4.340 -0.027 0.000 0.273 30 Q C -3.097 172.989 176.000 0.144 0.000 1.078 30 Q CA -2.610 53.248 55.803 0.093 0.000 0.806 30 Q CB 3.106 31.899 28.738 0.091 0.000 1.332 30 Q HN 0.168 nan 8.270 nan 0.000 0.435 31 P HA 0.197 nan 4.420 nan 0.000 0.281 31 P C -1.096 176.282 177.300 0.129 0.000 1.252 31 P CA 0.030 63.208 63.100 0.130 0.000 0.778 31 P CB 0.738 32.489 31.700 0.086 0.000 0.895 32 M N 0.936 120.637 119.600 0.167 0.000 2.520 32 M HA 0.336 4.800 4.480 -0.027 0.000 0.283 32 M C -0.297 176.033 176.300 0.050 0.000 1.237 32 M CA -0.481 54.853 55.300 0.056 0.000 0.885 32 M CB 2.605 35.182 32.600 -0.038 0.000 1.727 32 M HN 0.047 nan 8.290 nan 0.000 0.468 33 T N 1.589 116.102 114.554 -0.068 0.000 2.845 33 T HA 0.633 4.967 4.350 -0.027 0.000 0.288 33 T C -1.099 173.487 174.700 -0.190 0.000 0.980 33 T CA -0.049 62.036 62.100 -0.026 0.000 1.071 33 T CB 0.329 69.176 68.868 -0.034 0.000 0.941 33 T HN 0.244 nan 8.240 nan 0.000 0.487 34 F N 1.865 121.807 119.950 -0.014 0.000 2.492 34 F HA 0.701 5.211 4.527 -0.028 0.000 0.327 34 F C 0.383 176.156 175.800 -0.044 0.000 1.079 34 F CA -1.112 56.863 58.000 -0.041 0.000 0.967 34 F CB 1.730 40.679 39.000 -0.085 0.000 1.169 34 F HN 0.256 nan 8.300 nan 0.000 0.472 35 R N 2.469 123.026 120.500 0.096 0.000 2.534 35 R HA 0.574 4.898 4.340 -0.027 0.000 0.301 35 R C -1.855 174.465 176.300 0.034 0.000 0.961 35 R CA -0.814 55.310 56.100 0.039 0.000 0.871 35 R CB 0.870 31.164 30.300 -0.010 0.000 1.170 35 R HN 0.546 nan 8.270 nan 0.000 0.446 36 L N 4.910 126.144 121.223 0.018 0.000 2.534 36 L HA 0.175 4.499 4.340 -0.027 0.000 0.271 36 L C 0.189 177.037 176.870 -0.037 0.000 1.178 36 L CA 0.624 55.455 54.840 -0.015 0.000 0.907 36 L CB 0.102 42.166 42.059 0.008 0.000 1.164 36 L HN 0.596 nan 8.230 nan 0.000 0.482 37 L N 5.539 126.681 121.223 -0.136 0.000 2.483 37 L HA 0.019 4.342 4.340 -0.027 0.000 0.276 37 L C 1.034 177.894 176.870 -0.016 0.000 1.213 37 L CA -0.088 54.652 54.840 -0.167 0.000 0.843 37 L CB 0.199 41.914 42.059 -0.573 0.000 1.107 37 L HN 0.618 nan 8.230 nan 0.000 0.487 38 L N 1.400 122.646 121.223 0.038 0.000 4.884 38 L HA -0.229 4.095 4.340 -0.027 0.000 0.430 38 L C -0.139 176.779 176.870 0.079 0.000 1.087 38 L CA 0.460 55.346 54.840 0.077 0.000 1.033 38 L CB -2.087 40.059 42.059 0.145 0.000 2.030 38 L HN 0.570 nan 8.230 nan 0.000 0.762 39 V N -5.027 114.942 119.914 0.092 0.000 3.158 39 V HA 0.955 5.059 4.120 -0.027 0.000 0.311 39 V C -1.023 175.144 176.094 0.121 0.000 1.181 39 V CA -0.518 61.827 62.300 0.073 0.000 1.054 39 V CB 2.706 34.558 31.823 0.049 0.000 1.085 39 V HN 0.085 nan 8.190 nan 0.000 0.446 40 D N 0.899 121.344 120.400 0.074 0.000 2.616 40 D HA 0.569 5.192 4.640 -0.027 0.000 0.238 40 D C -0.336 175.981 176.300 0.029 0.000 1.354 40 D CA 0.253 54.312 54.000 0.099 0.000 0.970 40 D CB 1.881 42.740 40.800 0.097 0.000 1.369 40 D HN 1.194 nan 8.370 nan 0.000 0.585 41 T N 1.004 115.576 114.554 0.031 0.000 2.918 41 T HA 0.734 5.067 4.350 -0.027 0.000 0.283 41 T C -2.408 172.306 174.700 0.022 0.000 1.001 41 T CA -1.895 60.207 62.100 0.004 0.000 1.041 41 T CB 1.379 70.253 68.868 0.009 0.000 1.028 41 T HN 0.066 nan 8.240 nan 0.000 0.511 42 P HA 0.204 nan 4.420 nan 0.000 0.268 42 P C -0.491 176.843 177.300 0.056 0.000 1.204 42 P CA -0.190 62.935 63.100 0.043 0.000 0.768 42 P CB 0.294 32.023 31.700 0.049 0.000 0.842 43 D N 1.148 121.599 120.400 0.086 0.000 2.350 43 D HA 0.072 4.696 4.640 -0.027 0.000 0.249 43 D C 0.912 177.263 176.300 0.085 0.000 1.119 43 D CA 0.234 54.287 54.000 0.089 0.000 0.886 43 D CB 0.743 41.643 40.800 0.167 0.000 1.195 43 D HN 0.335 nan 8.370 nan 0.000 0.437 44 T N -0.192 114.395 114.554 0.055 0.000 2.990 44 T HA 0.031 4.365 4.350 -0.027 0.000 0.249 44 T C 0.942 175.668 174.700 0.045 0.000 1.039 44 T CA -0.126 62.000 62.100 0.042 0.000 1.036 44 T CB 0.070 68.954 68.868 0.026 0.000 0.994 44 T HN 0.464 nan 8.240 nan 0.000 0.489 45 K N 0.990 121.419 120.400 0.047 0.000 3.082 45 K HA 0.288 4.592 4.320 -0.027 0.000 0.203 45 K C -1.106 175.531 176.600 0.062 0.000 1.177 45 K CA -0.646 55.664 56.287 0.038 0.000 1.041 45 K CB -0.188 32.317 32.500 0.009 0.000 1.312 45 K HN 0.400 nan 8.250 nan 0.000 0.526 46 H N 2.399 121.459 119.070 -0.016 0.000 2.610 46 H HA 0.154 4.696 4.556 -0.023 0.000 0.336 46 H C -1.956 173.364 175.328 -0.013 0.000 1.087 46 H CA -1.620 54.419 56.048 -0.014 0.000 1.405 46 H CB 1.139 30.895 29.762 -0.011 0.000 1.460 46 H HN 0.291 nan 8.280 nan 0.000 0.538 47 P HA -0.101 nan 4.420 nan 0.000 0.247 47 P C 0.059 177.404 177.300 0.075 0.000 1.147 47 P CA 0.470 63.616 63.100 0.078 0.000 0.964 47 P CB 0.384 32.112 31.700 0.046 0.000 0.944 48 K N 3.098 123.526 120.400 0.046 0.000 3.154 48 K HA -0.233 4.070 4.320 -0.027 0.000 0.381 48 K C 1.487 178.095 176.600 0.014 0.000 0.570 48 K CA 2.076 58.378 56.287 0.025 0.000 1.679 48 K CB -2.002 30.510 32.500 0.021 0.000 1.050 48 K HN 0.229 nan 8.250 nan 0.000 0.446 49 K N -0.750 119.659 120.400 0.016 0.000 2.015 49 K HA -0.113 4.191 4.320 -0.027 0.000 0.216 49 K C 1.341 177.930 176.600 -0.019 0.000 1.052 49 K CA 2.481 58.750 56.287 -0.030 0.000 0.937 49 K CB -0.589 31.855 32.500 -0.093 0.000 0.719 49 K HN 0.634 nan 8.250 nan 0.000 0.446 50 G N -0.611 108.199 108.800 0.017 0.000 2.162 50 G HA2 -0.253 3.691 3.960 -0.027 0.000 0.260 50 G HA3 -0.253 3.691 3.960 -0.027 0.000 0.260 50 G C -0.310 174.594 174.900 0.006 0.000 0.976 50 G CA 0.323 45.431 45.100 0.013 0.000 0.655 50 G HN 1.053 nan 8.290 nan 0.000 0.533 51 V N -4.682 115.231 119.914 -0.001 0.000 2.567 51 V HA 0.400 4.504 4.120 -0.027 0.000 0.248 51 V C -0.634 175.435 176.094 -0.040 0.000 1.849 51 V CA -0.751 61.544 62.300 -0.008 0.000 0.767 51 V CB -0.222 31.589 31.823 -0.019 0.000 1.318 51 V HN 0.594 nan 8.190 nan 0.000 0.499 52 E N 3.927 124.114 120.200 -0.020 0.000 2.283 52 E HA 0.520 4.854 4.350 -0.027 0.000 0.267 52 E C -0.501 176.066 176.600 -0.056 0.000 1.045 52 E CA -1.147 55.226 56.400 -0.044 0.000 0.884 52 E CB 1.338 31.035 29.700 -0.004 0.000 1.106 52 E HN 0.809 nan 8.360 nan 0.000 0.408 53 K N 1.835 122.180 120.400 -0.092 0.000 2.484 53 K HA -0.095 4.209 4.320 -0.027 0.000 0.280 53 K C -0.442 176.111 176.600 -0.079 0.000 1.013 53 K CA 0.066 56.226 56.287 -0.212 0.000 1.029 53 K CB -0.027 32.293 32.500 -0.300 0.000 0.902 53 K HN 0.764 nan 8.250 nan 0.000 0.481 54 Y N 0.009 120.271 120.300 -0.065 0.000 4.936 54 Y HA -0.272 4.270 4.550 -0.013 0.000 0.266 54 Y C 1.628 177.499 175.900 -0.048 0.000 0.909 54 Y CA 1.351 59.410 58.100 -0.068 0.000 1.828 54 Y CB -2.103 36.290 38.460 -0.112 0.000 1.283 54 Y HN 0.821 nan 8.280 nan 0.000 0.511 55 G N 0.486 109.327 108.800 0.068 0.000 2.587 55 G HA2 -0.242 3.701 3.960 -0.027 0.000 0.217 55 G HA3 -0.242 3.701 3.960 -0.027 0.000 0.217 55 G C -0.409 174.519 174.900 0.048 0.000 1.240 55 G CA 1.802 46.931 45.100 0.048 0.000 0.794 55 G HN 0.389 nan 8.290 nan 0.000 0.580 56 P HA -0.036 nan 4.420 nan 0.000 0.215 56 P C 1.481 178.817 177.300 0.061 0.000 1.153 56 P CA 1.468 64.588 63.100 0.033 0.000 0.853 56 P CB 0.003 31.708 31.700 0.009 0.000 0.788 57 E N -0.205 120.044 120.200 0.082 0.000 2.038 57 E HA -0.149 4.185 4.350 -0.027 0.000 0.195 57 E C 2.216 178.891 176.600 0.125 0.000 1.000 57 E CA 1.683 58.155 56.400 0.120 0.000 0.803 57 E CB -1.190 28.621 29.700 0.185 0.000 0.750 57 E HN 0.110 nan 8.360 nan 0.000 0.448 58 A N 0.360 123.235 122.820 0.091 0.000 1.883 58 A HA -0.230 4.073 4.320 -0.027 0.000 0.217 58 A C 2.335 179.988 177.584 0.115 0.000 1.186 58 A CA 2.069 54.144 52.037 0.063 0.000 0.624 58 A CB -0.753 18.258 19.000 0.018 0.000 0.822 58 A HN 0.230 nan 8.150 nan 0.000 0.444 59 S N 0.062 115.816 115.700 0.090 0.000 2.368 59 S HA -0.059 4.395 4.470 -0.027 0.000 0.225 59 S C 2.232 176.889 174.600 0.094 0.000 1.030 59 S CA 1.284 59.532 58.200 0.080 0.000 0.999 59 S CB -0.480 62.752 63.200 0.053 0.000 0.844 59 S HN 0.821 nan 8.310 nan 0.000 0.459 60 A N 0.553 123.436 122.820 0.105 0.000 2.014 60 A HA 0.107 4.411 4.320 -0.027 0.000 0.218 60 A C 1.817 179.466 177.584 0.108 0.000 1.163 60 A CA 0.709 52.798 52.037 0.087 0.000 0.652 60 A CB -0.691 18.356 19.000 0.077 0.000 0.808 60 A HN 0.479 nan 8.150 nan 0.000 0.449 61 F N 1.288 121.246 119.950 0.012 0.000 2.051 61 F HA -0.178 4.334 4.527 -0.026 0.000 0.296 61 F C 2.522 178.323 175.800 0.003 0.000 1.122 61 F CA 2.422 60.427 58.000 0.008 0.000 1.201 61 F CB -0.504 38.500 39.000 0.007 0.000 0.978 61 F HN 0.207 nan 8.300 nan 0.000 0.472 62 T N 0.636 115.355 114.554 0.277 0.000 2.684 62 T HA -0.285 4.048 4.350 -0.027 0.000 0.267 62 T C 1.962 176.677 174.700 0.024 0.000 1.036 62 T CA 1.873 64.057 62.100 0.140 0.000 1.148 62 T CB -0.436 68.508 68.868 0.127 0.000 0.863 62 T HN 0.276 nan 8.240 nan 0.000 0.436 63 K N 1.371 121.788 120.400 0.029 0.000 2.103 63 K HA -0.179 4.125 4.320 -0.027 0.000 0.207 63 K C 2.409 178.988 176.600 -0.035 0.000 1.048 63 K CA 1.299 57.587 56.287 0.001 0.000 0.930 63 K CB -0.093 32.415 32.500 0.014 0.000 0.716 63 K HN 0.224 nan 8.250 nan 0.000 0.444 64 K N 1.252 121.609 120.400 -0.072 0.000 2.025 64 K HA -0.190 4.114 4.320 -0.027 0.000 0.207 64 K C 2.060 178.568 176.600 -0.155 0.000 1.049 64 K CA 1.771 57.987 56.287 -0.117 0.000 0.933 64 K CB -0.457 31.950 32.500 -0.156 0.000 0.714 64 K HN 0.297 nan 8.250 nan 0.000 0.438 65 M N 1.816 121.283 119.600 -0.223 0.000 2.117 65 M HA -0.166 4.298 4.480 -0.027 0.000 0.262 65 M C 2.173 178.416 176.300 -0.094 0.000 1.065 65 M CA 2.072 57.257 55.300 -0.191 0.000 1.114 65 M CB -0.028 32.431 32.600 -0.234 0.000 1.361 65 M HN 0.134 nan 8.290 nan 0.000 0.408 66 V N -2.585 117.292 119.914 -0.062 0.000 2.591 66 V HA -0.100 4.003 4.120 -0.027 0.000 0.249 66 V C 1.579 177.656 176.094 -0.028 0.000 1.053 66 V CA 1.726 64.006 62.300 -0.034 0.000 1.068 66 V CB -1.040 30.772 31.823 -0.019 0.000 0.689 66 V HN 0.508 nan 8.190 nan 0.000 0.462 67 E N 0.955 121.136 120.200 -0.032 0.000 2.208 67 E HA -0.080 4.254 4.350 -0.027 0.000 0.193 67 E C 1.421 178.005 176.600 -0.026 0.000 0.988 67 E CA 1.068 57.454 56.400 -0.022 0.000 0.828 67 E CB -0.132 29.556 29.700 -0.020 0.000 0.763 67 E HN 0.596 nan 8.360 nan 0.000 0.478 68 N N 0.312 118.989 118.700 -0.039 0.000 2.336 68 N HA 0.074 4.798 4.740 -0.027 0.000 0.189 68 N C -0.262 175.231 175.510 -0.029 0.000 1.113 68 N CA 0.104 53.133 53.050 -0.036 0.000 0.858 68 N CB 0.468 38.924 38.487 -0.052 0.000 0.970 68 N HN 0.019 nan 8.380 nan 0.000 0.471 69 A N 0.582 123.387 122.820 -0.025 0.000 2.371 69 A HA 0.220 4.523 4.320 -0.027 0.000 0.257 69 A C 1.168 178.747 177.584 -0.008 0.000 1.089 69 A CA -0.224 51.804 52.037 -0.016 0.000 0.794 69 A CB 0.873 19.867 19.000 -0.011 0.000 1.029 69 A HN 0.084 nan 8.150 nan 0.000 0.488 70 K N 0.580 120.977 120.400 -0.005 0.000 2.067 70 K HA 0.009 4.313 4.320 -0.027 0.000 0.203 70 K C -0.023 176.577 176.600 0.002 0.000 1.048 70 K CA 1.098 57.384 56.287 -0.002 0.000 0.954 70 K CB -0.009 32.490 32.500 -0.002 0.000 0.737 70 K HN 0.646 nan 8.250 nan 0.000 0.444 71 K N 1.003 121.406 120.400 0.005 0.000 2.324 71 K HA 0.426 4.729 4.320 -0.027 0.000 0.253 71 K C -0.799 175.809 176.600 0.015 0.000 0.932 71 K CA -0.379 55.913 56.287 0.009 0.000 0.799 71 K CB 2.460 34.965 32.500 0.008 0.000 1.154 71 K HN -0.054 nan 8.250 nan 0.000 0.425 72 I N 2.109 122.687 120.570 0.012 0.000 2.441 72 I HA 0.290 4.444 4.170 -0.027 0.000 0.295 72 I C -0.394 175.731 176.117 0.013 0.000 0.994 72 I CA -0.645 60.662 61.300 0.011 0.000 1.144 72 I CB 1.936 39.928 38.000 -0.014 0.000 1.314 72 I HN 0.535 nan 8.210 nan 0.000 0.445 73 E N 4.443 124.664 120.200 0.035 0.000 2.293 73 E HA 0.539 4.873 4.350 -0.027 0.000 0.270 73 E C -1.352 175.257 176.600 0.015 0.000 0.879 73 E CA -0.796 55.624 56.400 0.033 0.000 0.756 73 E CB 3.258 32.977 29.700 0.032 0.000 1.208 73 E HN 0.403 nan 8.360 nan 0.000 0.428 74 V N -0.618 119.241 119.914 -0.092 0.000 2.628 74 V HA 0.629 4.733 4.120 -0.027 0.000 0.306 74 V C -0.527 175.455 176.094 -0.185 0.000 1.045 74 V CA -0.638 61.492 62.300 -0.284 0.000 0.905 74 V CB 1.745 33.139 31.823 -0.714 0.000 0.997 74 V HN 0.800 nan 8.190 nan 0.000 0.436 75 E N 3.539 123.670 120.200 -0.115 0.000 2.255 75 E HA 0.462 4.796 4.350 -0.027 0.000 0.256 75 E C -1.441 175.139 176.600 -0.034 0.000 0.887 75 E CA -0.672 55.742 56.400 0.023 0.000 0.782 75 E CB 1.306 31.230 29.700 0.374 0.000 1.214 75 E HN 0.699 nan 8.360 nan 0.000 0.417 76 F N 2.347 122.327 119.950 0.050 0.000 2.444 76 F HA 0.105 4.616 4.527 -0.027 0.000 0.331 76 F C 1.417 177.277 175.800 0.099 0.000 1.167 76 F CA 0.186 58.208 58.000 0.037 0.000 1.262 76 F CB 0.655 39.659 39.000 0.007 0.000 1.196 76 F HN 0.533 nan 8.300 nan 0.000 0.583 77 D N 0.676 121.237 120.400 0.269 0.000 2.511 77 D HA 0.189 4.813 4.640 -0.027 0.000 0.283 77 D C 0.776 177.182 176.300 0.176 0.000 1.198 77 D CA -0.161 53.980 54.000 0.235 0.000 1.097 77 D CB 0.870 41.780 40.800 0.184 0.000 1.160 77 D HN 0.393 nan 8.370 nan 0.000 0.589 78 K N -0.694 119.782 120.400 0.128 0.000 2.361 78 K HA 0.200 4.504 4.320 -0.027 0.000 0.196 78 K C 1.113 177.757 176.600 0.072 0.000 1.039 78 K CA 0.147 56.491 56.287 0.095 0.000 1.001 78 K CB 0.460 33.004 32.500 0.074 0.000 0.795 78 K HN 0.278 nan 8.250 nan 0.000 0.495 79 G N 0.625 109.468 108.800 0.072 0.000 3.227 79 G HA2 0.069 4.013 3.960 -0.027 0.000 0.171 79 G HA3 0.069 4.013 3.960 -0.027 0.000 0.171 79 G C -0.876 174.041 174.900 0.028 0.000 1.463 79 G CA -0.578 44.550 45.100 0.046 0.000 1.016 79 G HN 0.040 nan 8.290 nan 0.000 0.594 80 Q N 0.306 120.115 119.800 0.015 0.000 2.269 80 Q HA 0.210 4.534 4.340 -0.027 0.000 0.300 80 Q C 0.807 176.810 176.000 0.005 0.000 1.070 80 Q CA 0.537 56.335 55.803 -0.009 0.000 0.957 80 Q CB 0.547 29.274 28.738 -0.018 0.000 1.131 80 Q HN 0.496 nan 8.270 nan 0.000 0.377 81 R N 0.746 121.217 120.500 -0.049 0.000 2.334 81 R HA 0.110 4.434 4.340 -0.027 0.000 0.216 81 R C 0.023 176.324 176.300 0.002 0.000 0.905 81 R CA 0.659 56.732 56.100 -0.044 0.000 1.064 81 R CB 0.473 30.523 30.300 -0.416 0.000 1.046 81 R HN 0.823 nan 8.270 nan 0.000 0.508 82 T N -1.429 113.103 114.554 -0.037 0.000 2.903 82 T HA 0.281 4.615 4.350 -0.027 0.000 0.299 82 T C -0.805 173.870 174.700 -0.042 0.000 1.093 82 T CA -1.211 60.860 62.100 -0.049 0.000 1.002 82 T CB 2.385 71.205 68.868 -0.079 0.000 1.127 82 T HN -0.008 nan 8.240 nan 0.000 0.488 83 D N 0.307 120.685 120.400 -0.036 0.000 2.466 83 D HA 0.223 4.847 4.640 -0.027 0.000 0.262 83 D C 1.225 177.469 176.300 -0.094 0.000 1.177 83 D CA -1.053 52.923 54.000 -0.041 0.000 1.035 83 D CB 0.878 41.688 40.800 0.017 0.000 1.105 83 D HN 0.797 nan 8.370 nan 0.000 0.551 84 K N -0.774 119.509 120.400 -0.195 0.000 2.519 84 K HA -0.145 4.158 4.320 -0.027 0.000 0.196 84 K C 0.641 176.993 176.600 -0.414 0.000 1.041 84 K CA 0.947 57.034 56.287 -0.333 0.000 0.954 84 K CB -0.501 31.721 32.500 -0.463 0.000 0.774 84 K HN 0.457 nan 8.250 nan 0.000 0.480 85 Y N 0.322 120.578 120.300 -0.072 0.000 2.457 85 Y HA 0.221 4.755 4.550 -0.026 0.000 0.263 85 Y C 1.498 177.355 175.900 -0.071 0.000 1.164 85 Y CA 0.138 58.198 58.100 -0.067 0.000 1.274 85 Y CB 0.968 39.386 38.460 -0.070 0.000 1.097 85 Y HN 0.352 nan 8.280 nan 0.000 0.523 86 G N 0.874 109.683 108.800 0.014 0.000 2.179 86 G HA2 -0.295 3.649 3.960 -0.027 0.000 0.260 86 G HA3 -0.295 3.649 3.960 -0.027 0.000 0.260 86 G C 0.323 175.189 174.900 -0.057 0.000 0.977 86 G CA -0.312 44.773 45.100 -0.024 0.000 0.641 86 G HN 0.315 nan 8.290 nan 0.000 0.533 87 R N 0.486 120.963 120.500 -0.038 0.000 2.539 87 R HA 0.486 4.810 4.340 -0.027 0.000 0.275 87 R C 1.109 177.284 176.300 -0.208 0.000 1.077 87 R CA 0.206 56.230 56.100 -0.127 0.000 1.097 87 R CB 0.693 30.958 30.300 -0.059 0.000 1.018 87 R HN 0.274 nan 8.270 nan 0.000 0.483 88 G N 2.191 110.697 108.800 -0.489 0.000 2.467 88 G HA2 0.319 4.263 3.960 -0.027 0.000 0.257 88 G HA3 0.319 4.263 3.960 -0.027 0.000 0.257 88 G C -0.396 174.455 174.900 -0.082 0.000 1.227 88 G CA -0.637 44.204 45.100 -0.432 0.000 0.835 88 G HN 0.351 nan 8.290 nan 0.000 0.556 89 L N 1.808 123.109 121.223 0.130 0.000 2.276 89 L HA 0.653 4.977 4.340 -0.027 0.000 0.286 89 L C 0.443 177.346 176.870 0.056 0.000 1.024 89 L CA -0.378 54.513 54.840 0.085 0.000 0.826 89 L CB 1.138 43.234 42.059 0.061 0.000 1.211 89 L HN 0.698 nan 8.230 nan 0.000 0.422 90 A N 2.653 125.429 122.820 -0.074 0.000 2.583 90 A HA 0.756 5.059 4.320 -0.027 0.000 0.289 90 A C -1.892 175.478 177.584 -0.356 0.000 1.151 90 A CA -0.513 51.345 52.037 -0.298 0.000 0.695 90 A CB 1.054 19.765 19.000 -0.481 0.000 1.290 90 A HN 0.420 nan 8.150 nan 0.000 0.419 91 Y N 0.488 120.739 120.300 -0.082 0.000 2.326 91 Y HA 0.561 5.095 4.550 -0.028 0.000 0.337 91 Y C 0.368 176.117 175.900 -0.251 0.000 1.023 91 Y CA -0.320 57.704 58.100 -0.128 0.000 1.143 91 Y CB 0.945 39.399 38.460 -0.010 0.000 1.183 91 Y HN 0.349 nan 8.280 nan 0.000 0.485 92 I N 4.203 124.653 120.570 -0.199 0.000 2.412 92 I HA 0.278 4.432 4.170 -0.027 0.000 0.296 92 I C -1.053 174.880 176.117 -0.305 0.000 0.987 92 I CA -1.067 60.118 61.300 -0.193 0.000 1.180 92 I CB 1.507 39.412 38.000 -0.160 0.000 1.340 92 I HN 0.532 nan 8.210 nan 0.000 0.455 93 Y N 3.396 123.668 120.300 -0.046 0.000 2.376 93 Y HA 0.591 5.125 4.550 -0.026 0.000 0.340 93 Y C 0.226 176.107 175.900 -0.032 0.000 0.965 93 Y CA -0.776 57.309 58.100 -0.025 0.000 1.078 93 Y CB 2.148 40.591 38.460 -0.028 0.000 1.193 93 Y HN 0.600 nan 8.280 nan 0.000 0.452 94 A N 2.689 125.569 122.820 0.100 0.000 2.285 94 A HA 0.527 4.831 4.320 -0.027 0.000 0.310 94 A C -0.512 177.102 177.584 0.051 0.000 1.266 94 A CA -0.675 51.389 52.037 0.045 0.000 0.832 94 A CB 0.099 19.099 19.000 0.002 0.000 1.163 94 A HN 0.902 nan 8.150 nan 0.000 0.499 95 D N 2.131 122.557 120.400 0.043 0.000 2.689 95 D HA -0.206 4.418 4.640 -0.027 0.000 0.237 95 D C 1.192 177.520 176.300 0.047 0.000 1.148 95 D CA 2.366 56.384 54.000 0.030 0.000 0.656 95 D CB -1.257 39.550 40.800 0.013 0.000 1.050 95 D HN 1.892 nan 8.370 nan 0.000 0.426 96 G N -0.299 108.547 108.800 0.075 0.000 2.189 96 G HA2 -0.396 3.548 3.960 -0.027 0.000 0.267 96 G HA3 -0.396 3.548 3.960 -0.027 0.000 0.267 96 G C 0.393 175.399 174.900 0.178 0.000 0.975 96 G CA 0.867 46.018 45.100 0.085 0.000 0.644 96 G HN 0.512 nan 8.290 nan 0.000 0.537 97 K N 0.334 120.835 120.400 0.168 0.000 2.248 97 K HA 0.519 4.822 4.320 -0.027 0.000 0.281 97 K C 0.648 177.313 176.600 0.109 0.000 1.054 97 K CA -0.701 55.668 56.287 0.137 0.000 0.903 97 K CB 0.561 33.103 32.500 0.070 0.000 1.077 97 K HN 0.255 nan 8.250 nan 0.000 0.474 98 M N 5.271 124.872 119.600 0.002 0.000 2.251 98 M HA -0.020 4.444 4.480 -0.027 0.000 0.346 98 M C 0.663 176.876 176.300 -0.145 0.000 1.499 98 M CA -0.134 54.952 55.300 -0.357 0.000 1.128 98 M CB 0.866 33.221 32.600 -0.409 0.000 1.809 98 M HN 0.513 nan 8.290 nan 0.000 0.464 99 V N 4.900 124.731 119.914 -0.138 0.000 2.343 99 V HA -0.317 3.787 4.120 -0.027 0.000 0.247 99 V C 1.663 177.761 176.094 0.006 0.000 1.051 99 V CA 2.291 64.585 62.300 -0.009 0.000 1.036 99 V CB -1.074 30.743 31.823 -0.010 0.000 0.654 99 V HN 0.851 nan 8.190 nan 0.000 0.451 100 N N 0.331 119.010 118.700 -0.035 0.000 2.094 100 N HA -0.217 4.507 4.740 -0.027 0.000 0.191 100 N C 1.877 177.384 175.510 -0.005 0.000 1.023 100 N CA 1.647 54.704 53.050 0.011 0.000 0.857 100 N CB -0.386 38.148 38.487 0.079 0.000 1.013 100 N HN 0.514 nan 8.380 nan 0.000 0.426 101 E N 0.623 120.804 120.200 -0.031 0.000 2.107 101 E HA 0.008 4.342 4.350 -0.027 0.000 0.191 101 E C 1.815 178.388 176.600 -0.045 0.000 0.982 101 E CA 0.772 57.130 56.400 -0.070 0.000 0.809 101 E CB -0.106 29.543 29.700 -0.084 0.000 0.756 101 E HN 0.307 nan 8.360 nan 0.000 0.459 102 A N 1.587 124.420 122.820 0.021 0.000 1.892 102 A HA -0.191 4.113 4.320 -0.027 0.000 0.218 102 A C 2.428 179.989 177.584 -0.038 0.000 1.188 102 A CA 1.472 53.566 52.037 0.096 0.000 0.631 102 A CB -0.850 18.312 19.000 0.270 0.000 0.822 102 A HN 0.299 nan 8.150 nan 0.000 0.447 103 L N -0.803 120.375 121.223 -0.075 0.000 2.017 103 L HA -0.175 4.148 4.340 -0.027 0.000 0.208 103 L C 2.580 179.328 176.870 -0.203 0.000 1.073 103 L CA 1.252 55.934 54.840 -0.263 0.000 0.745 103 L CB -0.556 41.435 42.059 -0.113 0.000 0.894 103 L HN 0.264 nan 8.230 nan 0.000 0.432 104 V N -0.266 119.588 119.914 -0.100 0.000 2.295 104 V HA -0.280 3.824 4.120 -0.027 0.000 0.246 104 V C 2.673 178.738 176.094 -0.048 0.000 1.049 104 V CA 1.799 64.070 62.300 -0.047 0.000 1.024 104 V CB -0.549 31.252 31.823 -0.037 0.000 0.648 104 V HN 0.405 nan 8.190 nan 0.000 0.447 105 R N 0.441 120.893 120.500 -0.080 0.000 2.127 105 R HA -0.132 4.191 4.340 -0.027 0.000 0.238 105 R C 2.070 178.328 176.300 -0.069 0.000 1.134 105 R CA 1.466 57.527 56.100 -0.066 0.000 0.975 105 R CB -0.448 29.823 30.300 -0.048 0.000 0.865 105 R HN 0.463 nan 8.270 nan 0.000 0.447 106 Q N -0.642 119.072 119.800 -0.144 0.000 2.444 106 Q HA 0.161 4.485 4.340 -0.027 0.000 0.206 106 Q C 0.644 176.545 176.000 -0.164 0.000 0.948 106 Q CA 0.859 56.548 55.803 -0.189 0.000 0.946 106 Q CB 0.439 28.927 28.738 -0.417 0.000 1.027 106 Q HN 0.596 nan 8.270 nan 0.000 0.513 107 G N 1.209 109.961 108.800 -0.080 0.000 2.176 107 G HA2 -0.257 3.686 3.960 -0.027 0.000 0.252 107 G HA3 -0.257 3.686 3.960 -0.027 0.000 0.252 107 G C 0.503 175.205 174.900 -0.330 0.000 1.024 107 G CA 0.402 45.459 45.100 -0.071 0.000 0.755 107 G HN 0.412 nan 8.290 nan 0.000 0.507 108 L N -0.725 120.317 121.223 -0.302 0.000 2.693 108 L HA 0.652 4.975 4.340 -0.027 0.000 0.235 108 L C 1.171 177.910 176.870 -0.218 0.000 1.127 108 L CA 0.632 55.281 54.840 -0.317 0.000 0.914 108 L CB 0.267 42.129 42.059 -0.329 0.000 1.193 108 L HN 0.576 nan 8.230 nan 0.000 0.502 109 A N 0.336 123.052 122.820 -0.173 0.000 2.587 109 A HA 0.736 5.040 4.320 -0.027 0.000 0.293 109 A C -1.237 176.321 177.584 -0.044 0.000 1.087 109 A CA -0.735 51.243 52.037 -0.099 0.000 0.692 109 A CB 1.683 20.651 19.000 -0.053 0.000 1.291 109 A HN -0.016 nan 8.150 nan 0.000 0.407 110 K N 0.752 121.143 120.400 -0.015 0.000 2.281 110 K HA 0.651 4.955 4.320 -0.027 0.000 0.242 110 K C -0.750 175.875 176.600 0.041 0.000 0.971 110 K CA -0.757 55.584 56.287 0.090 0.000 0.834 110 K CB 1.712 34.284 32.500 0.121 0.000 1.181 110 K HN 0.316 nan 8.250 nan 0.000 0.435 111 V N 1.326 121.274 119.914 0.056 0.000 2.485 111 V HA 0.275 4.378 4.120 -0.027 0.000 0.287 111 V C 0.219 176.288 176.094 -0.041 0.000 1.022 111 V CA 0.320 62.629 62.300 0.015 0.000 1.067 111 V CB 0.121 31.951 31.823 0.013 0.000 0.967 111 V HN 0.950 nan 8.190 nan 0.000 0.479 112 A N 4.218 126.994 122.820 -0.075 0.000 2.593 112 A HA 0.770 5.074 4.320 -0.027 0.000 0.290 112 A C -0.706 176.761 177.584 -0.194 0.000 1.126 112 A CA -0.786 51.103 52.037 -0.246 0.000 0.695 112 A CB 0.732 19.494 19.000 -0.396 0.000 1.290 112 A HN 0.922 nan 8.150 nan 0.000 0.414 113 Y N -1.464 118.685 120.300 -0.252 0.000 3.027 113 Y HA -0.165 4.369 4.550 -0.027 0.000 0.195 113 Y C 0.144 175.570 175.900 -0.790 0.000 1.381 113 Y CA 0.285 58.014 58.100 -0.619 0.000 1.015 113 Y CB -1.793 36.457 38.460 -0.349 0.000 1.329 113 Y HN 0.384 nan 8.280 nan 0.000 0.462 114 V N 1.728 121.356 119.914 -0.476 0.000 2.372 114 V HA 0.096 4.199 4.120 -0.027 0.000 0.261 114 V C 0.094 176.029 176.094 -0.265 0.000 1.055 114 V CA -0.047 62.099 62.300 -0.256 0.000 0.930 114 V CB -0.116 31.651 31.823 -0.094 0.000 1.031 114 V HN 0.293 nan 8.190 nan 0.000 0.479 115 Y N 3.927 124.279 120.300 0.087 0.000 2.478 115 Y HA 0.407 4.941 4.550 -0.027 0.000 0.329 115 Y C 0.810 176.742 175.900 0.052 0.000 0.967 115 Y CA -1.149 56.990 58.100 0.065 0.000 1.255 115 Y CB 0.988 39.485 38.460 0.061 0.000 1.103 115 Y HN 0.507 nan 8.280 nan 0.000 0.497 116 K N 4.325 124.833 120.400 0.180 0.000 2.527 116 K HA -0.021 4.283 4.320 -0.027 0.000 0.278 116 K C -1.689 174.975 176.600 0.108 0.000 0.981 116 K CA -0.879 55.478 56.287 0.117 0.000 1.009 116 K CB 0.378 32.930 32.500 0.087 0.000 0.895 116 K HN 0.398 nan 8.250 nan 0.000 0.493 117 P HA 0.039 nan 4.420 nan 0.000 0.257 117 P C -0.685 176.668 177.300 0.088 0.000 1.325 117 P CA 0.188 63.333 63.100 0.075 0.000 0.850 117 P CB 0.266 32.001 31.700 0.059 0.000 1.324 118 N N 2.590 121.355 118.700 0.108 0.000 3.303 118 N HA 0.030 4.753 4.740 -0.027 0.000 0.304 118 N C 0.333 175.919 175.510 0.127 0.000 1.302 118 N CA 0.121 53.238 53.050 0.111 0.000 1.213 118 N CB -0.638 37.910 38.487 0.102 0.000 1.481 118 N HN 0.279 nan 8.380 nan 0.000 0.546 119 N N -1.732 117.041 118.700 0.122 0.000 2.390 119 N HA 0.038 4.762 4.740 -0.027 0.000 0.259 119 N C 0.521 176.089 175.510 0.098 0.000 1.395 119 N CA -0.252 52.876 53.050 0.129 0.000 0.852 119 N CB -0.264 38.279 38.487 0.092 0.000 1.371 119 N HN -0.187 nan 8.380 nan 0.000 0.491 120 T N 0.128 114.713 114.554 0.051 0.000 2.685 120 T HA -0.156 4.178 4.350 -0.027 0.000 0.268 120 T C 0.611 175.185 174.700 -0.210 0.000 1.034 120 T CA 1.480 63.493 62.100 -0.145 0.000 1.149 120 T CB -0.281 68.405 68.868 -0.303 0.000 0.860 120 T HN 0.436 nan 8.240 nan 0.000 0.449 121 H N 0.385 119.477 119.070 0.035 0.000 2.505 121 H HA 0.294 4.833 4.556 -0.027 0.000 0.289 121 H C 1.847 177.228 175.328 0.088 0.000 1.052 121 H CA -0.145 55.891 56.048 -0.020 0.000 1.156 121 H CB -0.104 29.501 29.762 -0.262 0.000 1.507 121 H HN 0.571 nan 8.280 nan 0.000 0.548 122 E N 0.976 121.285 120.200 0.180 0.000 2.118 122 E HA -0.199 4.135 4.350 -0.027 0.000 0.195 122 E C 1.607 178.264 176.600 0.094 0.000 0.992 122 E CA 0.984 57.461 56.400 0.127 0.000 0.804 122 E CB 0.328 30.080 29.700 0.086 0.000 0.741 122 E HN 0.453 nan 8.360 nan 0.000 0.458 123 Q N -0.661 119.201 119.800 0.103 0.000 2.046 123 Q HA -0.208 4.116 4.340 -0.027 0.000 0.200 123 Q C 2.177 178.233 176.000 0.093 0.000 0.975 123 Q CA 1.704 57.556 55.803 0.081 0.000 0.836 123 Q CB -0.235 28.550 28.738 0.077 0.000 0.896 123 Q HN 0.442 nan 8.270 nan 0.000 0.428 124 H N 0.417 119.507 119.070 0.034 0.000 2.290 124 H HA -0.144 4.397 4.556 -0.026 0.000 0.298 124 H C 1.779 177.107 175.328 0.001 0.000 1.087 124 H CA 1.531 57.585 56.048 0.009 0.000 1.291 124 H CB -0.178 29.582 29.762 -0.004 0.000 1.369 124 H HN 0.090 nan 8.280 nan 0.000 0.492 125 L N 0.807 121.963 121.223 -0.111 0.000 2.093 125 L HA -0.072 4.251 4.340 -0.027 0.000 0.208 125 L C 2.509 179.318 176.870 -0.103 0.000 1.085 125 L CA 1.534 56.282 54.840 -0.153 0.000 0.755 125 L CB -0.706 41.351 42.059 -0.003 0.000 0.904 125 L HN 0.323 nan 8.230 nan 0.000 0.435 126 R N -0.489 119.982 120.500 -0.048 0.000 2.081 126 R HA -0.160 4.164 4.340 -0.027 0.000 0.235 126 R C 2.132 178.385 176.300 -0.079 0.000 1.131 126 R CA 1.151 57.220 56.100 -0.051 0.000 0.960 126 R CB -0.406 29.877 30.300 -0.027 0.000 0.856 126 R HN 0.372 nan 8.270 nan 0.000 0.436 127 K N 0.423 120.780 120.400 -0.072 0.000 2.097 127 K HA -0.036 4.267 4.320 -0.027 0.000 0.206 127 K C 2.233 178.769 176.600 -0.106 0.000 1.049 127 K CA 1.401 57.644 56.287 -0.074 0.000 0.933 127 K CB 0.001 32.482 32.500 -0.032 0.000 0.717 127 K HN 0.018 nan 8.250 nan 0.000 0.442 128 S N 0.907 116.519 115.700 -0.147 0.000 2.387 128 S HA -0.129 4.325 4.470 -0.027 0.000 0.226 128 S C 1.854 176.383 174.600 -0.119 0.000 1.026 128 S CA 0.879 58.993 58.200 -0.144 0.000 0.972 128 S CB -0.011 63.072 63.200 -0.195 0.000 0.814 128 S HN 0.335 nan 8.310 nan 0.000 0.477 129 E N 1.235 121.365 120.200 -0.116 0.000 2.110 129 E HA -0.122 4.212 4.350 -0.027 0.000 0.193 129 E C 2.111 178.545 176.600 -0.277 0.000 0.988 129 E CA 0.913 57.239 56.400 -0.123 0.000 0.804 129 E CB -0.189 29.462 29.700 -0.082 0.000 0.745 129 E HN 0.475 nan 8.360 nan 0.000 0.458 130 A N 0.756 123.437 122.820 -0.232 0.000 1.908 130 A HA -0.274 4.030 4.320 -0.027 0.000 0.218 130 A C 2.122 179.572 177.584 -0.223 0.000 1.181 130 A CA 1.853 53.743 52.037 -0.245 0.000 0.627 130 A CB -0.653 18.251 19.000 -0.159 0.000 0.818 130 A HN 0.287 nan 8.150 nan 0.000 0.445 131 Q N -0.233 119.471 119.800 -0.161 0.000 2.084 131 Q HA -0.024 4.299 4.340 -0.027 0.000 0.202 131 Q C 2.050 177.974 176.000 -0.126 0.000 0.978 131 Q CA 2.189 57.920 55.803 -0.120 0.000 0.844 131 Q CB -0.591 28.098 28.738 -0.082 0.000 0.898 131 Q HN 0.557 nan 8.270 nan 0.000 0.426 132 A N 0.283 123.022 122.820 -0.134 0.000 1.933 132 A HA -0.199 4.104 4.320 -0.027 0.000 0.218 132 A C 1.925 179.391 177.584 -0.197 0.000 1.175 132 A CA 1.692 53.684 52.037 -0.076 0.000 0.628 132 A CB -0.389 18.646 19.000 0.058 0.000 0.814 132 A HN 0.402 nan 8.150 nan 0.000 0.444 133 K N -0.109 119.964 120.400 -0.545 0.000 2.001 133 K HA -0.157 4.147 4.320 -0.027 0.000 0.208 133 K C 2.140 178.577 176.600 -0.271 0.000 1.048 133 K CA 1.554 57.430 56.287 -0.686 0.000 0.932 133 K CB -0.168 31.800 32.500 -0.887 0.000 0.715 133 K HN 0.370 nan 8.250 nan 0.000 0.437 134 K N 2.277 122.549 120.400 -0.214 0.000 2.152 134 K HA -0.179 4.125 4.320 -0.027 0.000 0.206 134 K C 1.075 177.630 176.600 -0.077 0.000 1.048 134 K CA 1.772 57.985 56.287 -0.123 0.000 0.933 134 K CB -0.145 32.294 32.500 -0.102 0.000 0.721 134 K HN 0.230 nan 8.250 nan 0.000 0.447 135 E N 0.618 120.778 120.200 -0.067 0.000 2.489 135 E HA 0.085 4.418 4.350 -0.027 0.000 0.193 135 E C -0.494 176.111 176.600 0.008 0.000 1.057 135 E CA -0.058 56.328 56.400 -0.024 0.000 0.866 135 E CB 0.073 29.764 29.700 -0.015 0.000 0.916 135 E HN 0.234 nan 8.360 nan 0.000 0.500 136 K N 0.773 121.190 120.400 0.028 0.000 3.071 136 K HA -0.193 4.111 4.320 -0.027 0.000 0.265 136 K C -0.668 175.994 176.600 0.102 0.000 1.060 136 K CA 0.252 56.595 56.287 0.092 0.000 0.767 136 K CB -1.635 30.900 32.500 0.057 0.000 1.241 136 K HN 0.233 nan 8.250 nan 0.000 0.486 137 L N 0.874 122.171 121.223 0.123 0.000 2.334 137 L HA 0.239 4.563 4.340 -0.027 0.000 0.277 137 L C 1.458 178.280 176.870 -0.080 0.000 1.075 137 L CA -0.687 54.176 54.840 0.039 0.000 0.804 137 L CB 0.794 42.868 42.059 0.025 0.000 1.174 137 L HN 0.272 nan 8.230 nan 0.000 0.438 138 N N 2.080 120.657 118.700 -0.206 0.000 1.211 138 N HA -0.368 4.355 4.740 -0.027 0.000 0.135 138 N C 1.322 176.333 175.510 -0.832 0.000 0.603 138 N CA 2.380 55.024 53.050 -0.677 0.000 0.964 138 N CB -0.678 37.347 38.487 -0.769 0.000 1.307 138 N HN 0.896 nan 8.380 nan 0.000 0.501 139 I N -1.593 118.244 120.570 -1.222 0.000 2.300 139 I HA -0.197 3.957 4.170 -0.027 0.000 0.252 139 I C 1.431 177.142 176.117 -0.676 0.000 1.119 139 I CA 2.108 62.864 61.300 -0.906 0.000 1.384 139 I CB -0.602 36.842 38.000 -0.928 0.000 1.062 139 I HN 0.500 nan 8.210 nan 0.000 0.426 140 W N 0.958 122.156 121.300 -0.170 0.000 3.330 140 W HA 0.280 4.926 4.660 -0.022 0.000 0.348 140 W C 2.497 178.983 176.519 -0.055 0.000 1.205 140 W CA -0.303 56.989 57.345 -0.090 0.000 1.841 140 W CB -0.085 29.319 29.460 -0.094 0.000 1.084 140 W HN 0.000 nan 8.180 nan 0.000 0.665 141 S N 0.660 116.415 115.700 0.091 0.000 2.355 141 S HA 0.040 4.494 4.470 -0.027 0.000 0.222 141 S C 1.062 175.717 174.600 0.092 0.000 1.031 141 S CA 1.839 60.094 58.200 0.091 0.000 0.993 141 S CB -0.071 63.188 63.200 0.098 0.000 0.859 141 S HN 0.377 nan 8.310 nan 0.000 0.453 142 E N 0.000 120.252 120.200 0.087 0.000 2.725 142 E HA 0.000 4.334 4.350 -0.027 0.000 0.291 142 E CA 0.000 nan 56.400 nan 0.000 0.976 142 E CB 0.000 nan 29.700 nan 0.000 0.812 142 E HN 0.000 nan 8.360 nan 0.000 0.440