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 1ey6_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTVKLM YKGQPMTFRL LLVDIPETKH PKKGVEKYGP DATA SEQUENCE EASAFTKKMV ENAKKIEVEF DKGQRTDKYG RGLAYIYADG KMVNEALVRQ DATA SEQUENCE GLAKVAYVYK PNNTHEQHLR KSEAQAKKEK LNIWS 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 0.000 176.959 176.870 0.148 0.000 1.165 7 L CA 0.000 54.888 54.840 0.079 0.000 0.813 7 L CB 0.000 42.101 42.059 0.070 0.000 0.961 8 H N -0.730 118.412 119.070 0.121 0.000 2.895 8 H HA 0.563 5.112 4.556 -0.012 0.000 0.373 8 H C -1.648 173.739 175.328 0.097 0.000 1.174 8 H CA -1.089 55.011 56.048 0.086 0.000 1.144 8 H CB 1.995 31.805 29.762 0.079 0.000 1.793 8 H HN 0.426 nan 8.280 nan 0.000 0.551 9 K N 1.162 121.641 120.400 0.132 0.000 2.185 9 K HA 0.327 4.639 4.320 -0.013 0.000 0.271 9 K C -0.287 176.402 176.600 0.148 0.000 1.013 9 K CA -0.321 56.005 56.287 0.064 0.000 0.943 9 K CB 1.121 33.575 32.500 -0.076 0.000 0.998 9 K HN 0.596 nan 8.250 nan 0.000 0.468 10 E N 1.733 122.022 120.200 0.148 0.000 2.393 10 E HA 0.327 4.669 4.350 -0.013 0.000 0.273 10 E C -2.660 174.032 176.600 0.154 0.000 0.918 10 E CA -2.349 54.173 56.400 0.203 0.000 0.773 10 E CB 1.930 31.849 29.700 0.364 0.000 1.275 10 E HN 0.289 nan 8.360 nan 0.000 0.451 11 P HA 0.340 nan 4.420 nan 0.000 0.277 11 P C -1.384 175.996 177.300 0.132 0.000 1.240 11 P CA -0.275 62.880 63.100 0.092 0.000 0.798 11 P CB 0.984 32.721 31.700 0.061 0.000 0.979 12 A N 0.910 123.780 122.820 0.085 0.000 2.602 12 A HA 0.773 5.085 4.320 -0.013 0.000 0.290 12 A C -1.173 176.441 177.584 0.050 0.000 1.114 12 A CA -0.417 51.679 52.037 0.098 0.000 0.683 12 A CB 0.964 19.993 19.000 0.047 0.000 1.281 12 A HN 0.396 nan 8.150 nan 0.000 0.416 13 T N 1.297 115.887 114.554 0.060 0.000 2.824 13 T HA 0.488 4.830 4.350 -0.013 0.000 0.282 13 T C -0.413 174.311 174.700 0.040 0.000 0.993 13 T CA -0.363 61.762 62.100 0.041 0.000 0.967 13 T CB 1.144 70.038 68.868 0.044 0.000 0.960 13 T HN 0.819 nan 8.240 nan 0.000 0.441 14 L N 4.036 125.272 121.223 0.023 0.000 2.490 14 L HA 0.286 4.618 4.340 -0.013 0.000 0.274 14 L C 0.477 177.369 176.870 0.036 0.000 1.201 14 L CA 0.642 55.496 54.840 0.023 0.000 0.869 14 L CB -0.119 41.946 42.059 0.010 0.000 1.123 14 L HN 0.759 nan 8.230 nan 0.000 0.484 15 I N 2.495 123.094 120.570 0.048 0.000 3.136 15 I HA 0.202 4.365 4.170 -0.013 0.000 0.262 15 I C 0.451 176.589 176.117 0.035 0.000 1.132 15 I CA 0.037 61.364 61.300 0.046 0.000 1.450 15 I CB 0.085 38.120 38.000 0.059 0.000 1.315 15 I HN 0.543 nan 8.210 nan 0.000 0.460 16 K N 1.036 121.459 120.400 0.039 0.000 2.561 16 K HA 0.565 4.877 4.320 -0.013 0.000 0.254 16 K C -1.547 175.071 176.600 0.030 0.000 0.942 16 K CA -0.554 55.750 56.287 0.029 0.000 0.818 16 K CB 2.189 34.705 32.500 0.027 0.000 1.306 16 K HN 0.051 nan 8.250 nan 0.000 0.435 17 A N 4.503 127.336 122.820 0.022 0.000 2.362 17 A HA 0.330 4.643 4.320 -0.013 0.000 0.276 17 A C 0.648 178.245 177.584 0.022 0.000 1.153 17 A CA -0.352 51.699 52.037 0.023 0.000 0.813 17 A CB 0.063 19.073 19.000 0.017 0.000 1.081 17 A HN 0.614 nan 8.150 nan 0.000 0.507 18 I N 0.686 121.270 120.570 0.024 0.000 2.810 18 I HA 0.190 4.353 4.170 -0.013 0.000 0.262 18 I C 0.635 176.759 176.117 0.013 0.000 1.131 18 I CA 1.037 62.346 61.300 0.015 0.000 1.453 18 I CB -0.886 37.120 38.000 0.010 0.000 1.161 18 I HN 0.643 nan 8.210 nan 0.000 0.444 19 D N -1.594 118.818 120.400 0.020 0.000 2.759 19 D HA 0.444 5.076 4.640 -0.013 0.000 0.321 19 D C 1.046 177.368 176.300 0.037 0.000 1.267 19 D CA 0.192 54.206 54.000 0.023 0.000 0.933 19 D CB 1.009 41.816 40.800 0.013 0.000 1.431 19 D HN -0.022 nan 8.370 nan 0.000 0.504 20 G N -0.228 108.597 108.800 0.042 0.000 2.469 20 G HA2 -0.202 3.750 3.960 -0.013 0.000 0.220 20 G HA3 -0.202 3.750 3.960 -0.013 0.000 0.220 20 G C 0.680 175.609 174.900 0.048 0.000 1.136 20 G CA 1.702 46.834 45.100 0.054 0.000 0.759 20 G HN 0.583 nan 8.290 nan 0.000 0.562 21 D N -1.404 119.018 120.400 0.037 0.000 2.479 21 D HA 0.159 4.792 4.640 -0.013 0.000 0.218 21 D C 0.146 176.469 176.300 0.038 0.000 1.177 21 D CA -0.115 53.907 54.000 0.036 0.000 0.830 21 D CB 0.032 40.852 40.800 0.033 0.000 1.014 21 D HN 0.016 nan 8.370 nan 0.000 0.503 22 T N 0.158 114.735 114.554 0.038 0.000 2.881 22 T HA 0.555 4.897 4.350 -0.013 0.000 0.290 22 T C -0.884 173.849 174.700 0.054 0.000 1.000 22 T CA -0.538 61.589 62.100 0.045 0.000 0.978 22 T CB 2.402 71.283 68.868 0.021 0.000 0.997 22 T HN -0.139 nan 8.240 nan 0.000 0.443 23 V N 3.178 123.144 119.914 0.086 0.000 2.709 23 V HA 0.512 4.624 4.120 -0.013 0.000 0.308 23 V C -0.229 175.950 176.094 0.142 0.000 1.062 23 V CA -1.099 61.251 62.300 0.083 0.000 0.901 23 V CB 2.267 34.119 31.823 0.048 0.000 1.003 23 V HN 0.734 nan 8.190 nan 0.000 0.425 24 K N 4.325 124.791 120.400 0.111 0.000 2.227 24 K HA 0.740 5.053 4.320 -0.013 0.000 0.280 24 K C -1.325 175.365 176.600 0.150 0.000 1.041 24 K CA -0.285 56.085 56.287 0.139 0.000 0.905 24 K CB 0.650 33.201 32.500 0.085 0.000 1.068 24 K HN 0.605 nan 8.250 nan 0.000 0.470 25 L N 3.627 124.994 121.223 0.239 0.000 2.371 25 L HA 0.488 4.821 4.340 -0.013 0.000 0.262 25 L C -0.646 176.370 176.870 0.244 0.000 1.006 25 L CA -1.410 53.551 54.840 0.201 0.000 0.818 25 L CB 1.865 44.001 42.059 0.128 0.000 1.354 25 L HN 0.601 nan 8.230 nan 0.000 0.415 26 M N 2.620 122.330 119.600 0.183 0.000 2.108 26 M HA 0.268 4.740 4.480 -0.013 0.000 0.347 26 M C -1.410 175.043 176.300 0.255 0.000 1.326 26 M CA -0.054 55.356 55.300 0.184 0.000 1.126 26 M CB -0.002 32.663 32.600 0.108 0.000 1.606 26 M HN 0.339 nan 8.290 nan 0.000 0.462 27 Y N 4.797 125.202 120.300 0.174 0.000 2.326 27 Y HA 0.397 4.940 4.550 -0.012 0.000 0.331 27 Y C -0.111 175.885 175.900 0.160 0.000 0.962 27 Y CA -0.944 57.275 58.100 0.198 0.000 1.167 27 Y CB 0.820 39.507 38.460 0.377 0.000 1.148 27 Y HN 0.798 nan 8.280 nan 0.000 0.463 28 K N 4.841 124.998 120.400 -0.404 0.000 3.257 28 K HA -0.209 4.103 4.320 -0.013 0.000 0.270 28 K C 0.884 177.414 176.600 -0.117 0.000 0.984 28 K CA 0.962 57.046 56.287 -0.338 0.000 0.739 28 K CB -1.499 30.693 32.500 -0.514 0.000 1.351 28 K HN 1.325 nan 8.250 nan 0.000 0.463 29 G N -0.000 108.775 108.800 -0.041 0.000 2.180 29 G HA2 -0.392 3.561 3.960 -0.013 0.000 0.263 29 G HA3 -0.392 3.561 3.960 -0.013 0.000 0.263 29 G C -0.107 174.813 174.900 0.032 0.000 0.989 29 G CA 1.043 46.145 45.100 0.003 0.000 0.692 29 G HN 0.544 nan 8.290 nan 0.000 0.526 30 Q N 0.288 120.127 119.800 0.065 0.000 2.365 30 Q HA 0.675 5.008 4.340 -0.013 0.000 0.269 30 Q C -2.694 173.389 176.000 0.138 0.000 1.061 30 Q CA -2.353 53.504 55.803 0.091 0.000 0.816 30 Q CB 2.911 31.706 28.738 0.095 0.000 1.325 30 Q HN 0.155 nan 8.270 nan 0.000 0.446 31 P HA 0.231 nan 4.420 nan 0.000 0.280 31 P C -1.317 176.055 177.300 0.119 0.000 1.244 31 P CA -0.164 63.008 63.100 0.119 0.000 0.784 31 P CB 0.863 32.610 31.700 0.078 0.000 0.913 32 M N 1.389 121.077 119.600 0.147 0.000 2.465 32 M HA 0.298 4.770 4.480 -0.013 0.000 0.284 32 M C -1.102 175.223 176.300 0.041 0.000 1.212 32 M CA -0.283 55.047 55.300 0.050 0.000 0.910 32 M CB 2.373 34.977 32.600 0.007 0.000 1.725 32 M HN 0.093 nan 8.290 nan 0.000 0.477 33 T N 3.467 117.983 114.554 -0.063 0.000 2.780 33 T HA 0.511 4.853 4.350 -0.013 0.000 0.294 33 T C -1.081 173.524 174.700 -0.157 0.000 0.949 33 T CA 0.096 62.182 62.100 -0.024 0.000 1.074 33 T CB 0.049 68.904 68.868 -0.022 0.000 0.910 33 T HN 0.308 nan 8.240 nan 0.000 0.501 34 F N 2.287 122.231 119.950 -0.010 0.000 2.436 34 F HA 0.566 5.085 4.527 -0.013 0.000 0.340 34 F C 0.526 176.307 175.800 -0.031 0.000 1.113 34 F CA -1.162 56.816 58.000 -0.037 0.000 1.022 34 F CB 1.525 40.474 39.000 -0.084 0.000 1.128 34 F HN 0.301 nan 8.300 nan 0.000 0.466 35 R N 3.691 124.255 120.500 0.107 0.000 2.265 35 R HA 0.422 4.754 4.340 -0.013 0.000 0.319 35 R C -1.327 175.011 176.300 0.063 0.000 1.006 35 R CA -0.470 55.672 56.100 0.071 0.000 0.880 35 R CB 0.477 30.805 30.300 0.045 0.000 1.077 35 R HN 0.557 nan 8.270 nan 0.000 0.454 36 L N 6.150 127.398 121.223 0.041 0.000 2.477 36 L HA 0.112 4.445 4.340 -0.013 0.000 0.272 36 L C 0.298 177.159 176.870 -0.016 0.000 1.157 36 L CA 0.312 55.154 54.840 0.005 0.000 0.889 36 L CB -0.108 41.961 42.059 0.017 0.000 1.158 36 L HN 0.723 nan 8.230 nan 0.000 0.473 37 L N 5.417 126.574 121.223 -0.110 0.000 2.485 37 L HA -0.028 4.305 4.340 -0.013 0.000 0.275 37 L C 1.214 178.096 176.870 0.021 0.000 1.207 37 L CA 0.063 54.827 54.840 -0.127 0.000 0.855 37 L CB 0.296 42.068 42.059 -0.479 0.000 1.114 37 L HN 0.618 nan 8.230 nan 0.000 0.485 38 L N 1.706 122.974 121.223 0.075 0.000 4.950 38 L HA -0.175 4.158 4.340 -0.013 0.000 0.413 38 L C -0.302 176.627 176.870 0.097 0.000 1.020 38 L CA 0.278 55.188 54.840 0.116 0.000 1.239 38 L CB -1.847 40.328 42.059 0.194 0.000 2.004 38 L HN 0.546 nan 8.230 nan 0.000 0.658 39 V N -4.075 115.886 119.914 0.079 0.000 2.735 39 V HA 0.806 4.919 4.120 -0.013 0.000 0.310 39 V C -0.449 175.678 176.094 0.055 0.000 1.061 39 V CA -0.708 61.628 62.300 0.061 0.000 0.913 39 V CB 2.677 34.527 31.823 0.045 0.000 1.005 39 V HN 0.063 nan 8.190 nan 0.000 0.428 40 D N 4.201 124.628 120.400 0.045 0.000 2.344 40 D HA 0.631 5.263 4.640 -0.013 0.000 0.239 40 D C -0.285 176.017 176.300 0.004 0.000 1.064 40 D CA 0.133 54.153 54.000 0.034 0.000 0.829 40 D CB 1.931 42.754 40.800 0.040 0.000 1.129 40 D HN 0.837 nan 8.370 nan 0.000 0.506 41 I N -0.577 119.996 120.570 0.005 0.000 2.607 41 I HA 0.540 4.702 4.170 -0.013 0.000 0.305 41 I C -2.483 173.630 176.117 -0.005 0.000 0.995 41 I CA -2.385 58.908 61.300 -0.013 0.000 1.148 41 I CB 0.928 38.928 38.000 0.001 0.000 1.323 41 I HN -0.019 nan 8.210 nan 0.000 0.461 42 P HA 0.102 nan 4.420 nan 0.000 0.266 42 P C -0.842 176.471 177.300 0.021 0.000 1.195 42 P CA 0.162 63.267 63.100 0.008 0.000 0.768 42 P CB 0.449 32.170 31.700 0.035 0.000 0.838 43 E N 0.360 120.575 120.200 0.025 0.000 2.227 43 E HA 0.251 4.593 4.350 -0.013 0.000 0.268 43 E C 0.903 177.520 176.600 0.029 0.000 0.990 43 E CA -0.523 55.897 56.400 0.033 0.000 0.856 43 E CB 1.024 30.756 29.700 0.053 0.000 1.159 43 E HN 0.447 nan 8.360 nan 0.000 0.401 44 T N -1.365 113.203 114.554 0.023 0.000 3.037 44 T HA 0.134 4.477 4.350 -0.013 0.000 0.252 44 T C 0.460 175.170 174.700 0.017 0.000 1.073 44 T CA 0.113 62.222 62.100 0.015 0.000 1.091 44 T CB 0.159 69.033 68.868 0.010 0.000 0.935 44 T HN 0.095 nan 8.240 nan 0.000 0.488 45 K N 1.895 122.305 120.400 0.018 0.000 2.425 45 K HA 0.523 4.835 4.320 -0.013 0.000 0.259 45 K C -1.360 175.263 176.600 0.038 0.000 0.978 45 K CA -0.632 55.654 56.287 -0.002 0.000 0.883 45 K CB 0.724 33.196 32.500 -0.047 0.000 1.110 45 K HN 0.209 nan 8.250 nan 0.000 0.436 46 H N 2.818 121.873 119.070 -0.025 0.000 4.894 46 H HA -0.007 4.541 4.556 -0.013 0.000 0.697 46 H C -2.487 172.830 175.328 -0.020 0.000 1.953 46 H CA -1.180 54.853 56.048 -0.025 0.000 1.574 46 H CB 0.803 30.550 29.762 -0.026 0.000 3.678 46 H HN 0.349 nan 8.280 nan 0.000 0.498 47 P HA -0.203 nan 4.420 nan 0.000 0.218 47 P C 1.453 178.800 177.300 0.079 0.000 1.146 47 P CA 1.073 64.244 63.100 0.118 0.000 0.813 47 P CB 0.496 32.255 31.700 0.099 0.000 0.778 48 K N 0.632 121.076 120.400 0.073 0.000 2.052 48 K HA -0.184 4.129 4.320 -0.013 0.000 0.215 48 K C 1.758 178.329 176.600 -0.048 0.000 1.053 48 K CA 1.764 58.011 56.287 -0.066 0.000 0.934 48 K CB -0.290 32.029 32.500 -0.301 0.000 0.717 48 K HN 0.413 nan 8.250 nan 0.000 0.450 49 K N -1.553 118.830 120.400 -0.028 0.000 2.529 49 K HA 0.174 4.486 4.320 -0.013 0.000 0.215 49 K C 1.243 177.843 176.600 0.001 0.000 1.286 49 K CA 0.701 56.975 56.287 -0.021 0.000 0.997 49 K CB 0.923 33.400 32.500 -0.038 0.000 1.063 49 K HN 0.206 nan 8.250 nan 0.000 0.590 50 G N 1.956 110.772 108.800 0.027 0.000 2.574 50 G HA2 -0.328 3.625 3.960 -0.013 0.000 0.301 50 G HA3 -0.328 3.625 3.960 -0.013 0.000 0.301 50 G C -0.348 174.567 174.900 0.025 0.000 1.166 50 G CA 0.225 45.342 45.100 0.028 0.000 0.971 50 G HN 0.102 nan 8.290 nan 0.000 0.542 51 V N 3.113 123.030 119.914 0.006 0.000 2.304 51 V HA 0.360 4.472 4.120 -0.013 0.000 0.262 51 V C 0.654 176.739 176.094 -0.014 0.000 1.061 51 V CA -0.004 62.294 62.300 -0.002 0.000 0.872 51 V CB 0.462 32.278 31.823 -0.012 0.000 1.077 51 V HN 0.565 nan 8.190 nan 0.000 0.480 52 E N 2.868 123.064 120.200 -0.007 0.000 2.408 52 E HA 0.149 4.491 4.350 -0.013 0.000 0.259 52 E C -0.050 176.529 176.600 -0.034 0.000 1.110 52 E CA -0.538 55.852 56.400 -0.017 0.000 0.929 52 E CB 0.911 30.609 29.700 -0.003 0.000 0.971 52 E HN 0.374 nan 8.360 nan 0.000 0.438 53 K N 1.100 121.465 120.400 -0.058 0.000 2.447 53 K HA -0.080 4.233 4.320 -0.013 0.000 0.281 53 K C -0.937 175.624 176.600 -0.066 0.000 1.031 53 K CA 0.625 56.818 56.287 -0.156 0.000 1.019 53 K CB -0.063 32.324 32.500 -0.189 0.000 0.918 53 K HN 0.532 nan 8.250 nan 0.000 0.476 54 Y N 0.012 120.279 120.300 -0.055 0.000 4.936 54 Y HA -0.283 4.262 4.550 -0.007 0.000 0.266 54 Y C 1.413 177.285 175.900 -0.047 0.000 0.909 54 Y CA 1.082 59.145 58.100 -0.062 0.000 1.828 54 Y CB -1.971 36.428 38.460 -0.102 0.000 1.283 54 Y HN 0.825 nan 8.280 nan 0.000 0.511 55 G N 0.129 108.965 108.800 0.061 0.000 2.453 55 G HA2 -0.188 3.765 3.960 -0.013 0.000 0.215 55 G HA3 -0.188 3.765 3.960 -0.013 0.000 0.215 55 G C -0.513 174.411 174.900 0.039 0.000 1.201 55 G CA 1.656 46.780 45.100 0.040 0.000 0.784 55 G HN 0.390 nan 8.290 nan 0.000 0.545 56 P HA -0.031 nan 4.420 nan 0.000 0.216 56 P C 1.482 178.814 177.300 0.054 0.000 1.150 56 P CA 1.333 64.448 63.100 0.026 0.000 0.837 56 P CB 0.075 31.776 31.700 0.002 0.000 0.786 57 E N -0.391 119.852 120.200 0.072 0.000 2.047 57 E HA -0.114 4.229 4.350 -0.013 0.000 0.191 57 E C 2.167 178.848 176.600 0.135 0.000 0.987 57 E CA 1.541 58.009 56.400 0.114 0.000 0.799 57 E CB -1.245 28.551 29.700 0.160 0.000 0.752 57 E HN 0.108 nan 8.360 nan 0.000 0.449 58 A N 0.272 123.154 122.820 0.102 0.000 1.902 58 A HA -0.202 4.111 4.320 -0.013 0.000 0.217 58 A C 2.325 179.985 177.584 0.126 0.000 1.181 58 A CA 1.929 54.016 52.037 0.084 0.000 0.623 58 A CB -0.875 18.143 19.000 0.030 0.000 0.818 58 A HN 0.262 nan 8.150 nan 0.000 0.443 59 S N -0.441 115.313 115.700 0.090 0.000 2.382 59 S HA -0.018 4.445 4.470 -0.013 0.000 0.228 59 S C 2.099 176.752 174.600 0.088 0.000 1.027 59 S CA 1.537 59.784 58.200 0.077 0.000 0.991 59 S CB -0.415 62.814 63.200 0.048 0.000 0.823 59 S HN 0.792 nan 8.310 nan 0.000 0.469 60 A N 0.170 123.050 122.820 0.099 0.000 1.929 60 A HA 0.109 4.422 4.320 -0.013 0.000 0.216 60 A C 1.906 179.547 177.584 0.095 0.000 1.176 60 A CA 1.088 53.173 52.037 0.080 0.000 0.628 60 A CB -0.930 18.113 19.000 0.072 0.000 0.816 60 A HN 0.649 nan 8.150 nan 0.000 0.444 61 F N 1.258 121.215 119.950 0.012 0.000 2.051 61 F HA -0.185 4.335 4.527 -0.011 0.000 0.296 61 F C 2.569 178.371 175.800 0.003 0.000 1.122 61 F CA 2.459 60.464 58.000 0.008 0.000 1.201 61 F CB -0.556 38.449 39.000 0.009 0.000 0.978 61 F HN 0.204 nan 8.300 nan 0.000 0.472 62 T N 0.187 114.882 114.554 0.235 0.000 2.720 62 T HA -0.276 4.067 4.350 -0.013 0.000 0.268 62 T C 1.878 176.580 174.700 0.004 0.000 1.037 62 T CA 1.863 64.030 62.100 0.112 0.000 1.144 62 T CB -0.351 68.588 68.868 0.118 0.000 0.864 62 T HN 0.181 nan 8.240 nan 0.000 0.444 63 K N 0.893 121.299 120.400 0.010 0.000 2.032 63 K HA -0.124 4.189 4.320 -0.013 0.000 0.209 63 K C 2.252 178.823 176.600 -0.048 0.000 1.048 63 K CA 1.174 57.455 56.287 -0.010 0.000 0.927 63 K CB 0.051 32.553 32.500 0.004 0.000 0.712 63 K HN -0.012 nan 8.250 nan 0.000 0.441 64 K N 0.439 120.788 120.400 -0.084 0.000 2.057 64 K HA -0.162 4.150 4.320 -0.013 0.000 0.207 64 K C 2.103 178.616 176.600 -0.145 0.000 1.049 64 K CA 1.746 57.964 56.287 -0.116 0.000 0.931 64 K CB -0.398 32.009 32.500 -0.155 0.000 0.714 64 K HN 0.363 nan 8.250 nan 0.000 0.440 65 M N 1.010 120.483 119.600 -0.211 0.000 2.132 65 M HA -0.155 4.318 4.480 -0.013 0.000 0.263 65 M C 1.914 178.155 176.300 -0.099 0.000 1.065 65 M CA 1.509 56.692 55.300 -0.195 0.000 1.122 65 M CB 0.089 32.530 32.600 -0.264 0.000 1.365 65 M HN -0.009 nan 8.290 nan 0.000 0.411 66 V N -2.649 117.223 119.914 -0.069 0.000 2.788 66 V HA -0.047 4.065 4.120 -0.013 0.000 0.251 66 V C 1.568 177.642 176.094 -0.033 0.000 1.068 66 V CA 1.472 63.748 62.300 -0.040 0.000 1.090 66 V CB -1.060 30.746 31.823 -0.028 0.000 0.710 66 V HN 0.491 nan 8.190 nan 0.000 0.467 67 E N 1.207 121.386 120.200 -0.036 0.000 2.208 67 E HA -0.068 4.274 4.350 -0.013 0.000 0.193 67 E C 1.237 177.821 176.600 -0.027 0.000 0.988 67 E CA 1.078 57.463 56.400 -0.025 0.000 0.828 67 E CB -0.164 29.522 29.700 -0.023 0.000 0.763 67 E HN 0.624 nan 8.360 nan 0.000 0.478 68 N N 0.506 119.182 118.700 -0.039 0.000 2.270 68 N HA 0.097 4.829 4.740 -0.013 0.000 0.198 68 N C -0.149 175.343 175.510 -0.030 0.000 1.117 68 N CA 0.060 53.088 53.050 -0.036 0.000 0.845 68 N CB 0.622 39.079 38.487 -0.050 0.000 0.980 68 N HN 0.000 nan 8.380 nan 0.000 0.486 69 A N 1.048 123.852 122.820 -0.027 0.000 2.407 69 A HA 0.171 4.483 4.320 -0.013 0.000 0.248 69 A C 1.278 178.856 177.584 -0.009 0.000 1.082 69 A CA -0.269 51.758 52.037 -0.017 0.000 0.785 69 A CB 0.802 19.794 19.000 -0.012 0.000 1.020 69 A HN 0.062 nan 8.150 nan 0.000 0.489 70 K N 0.765 121.162 120.400 -0.005 0.000 2.103 70 K HA -0.055 4.258 4.320 -0.013 0.000 0.204 70 K C 0.203 176.804 176.600 0.002 0.000 1.052 70 K CA 1.536 57.822 56.287 -0.002 0.000 0.945 70 K CB -0.282 32.217 32.500 -0.001 0.000 0.722 70 K HN 0.803 nan 8.250 nan 0.000 0.443 71 K N -0.113 120.290 120.400 0.005 0.000 2.532 71 K HA 0.438 4.751 4.320 -0.013 0.000 0.265 71 K C -1.149 175.460 176.600 0.015 0.000 0.948 71 K CA -0.786 55.506 56.287 0.009 0.000 0.842 71 K CB 1.804 34.310 32.500 0.009 0.000 1.392 71 K HN -0.255 nan 8.250 nan 0.000 0.436 72 I N 1.860 122.438 120.570 0.013 0.000 2.465 72 I HA 0.364 4.527 4.170 -0.013 0.000 0.291 72 I C -0.716 175.410 176.117 0.015 0.000 1.014 72 I CA -0.513 60.793 61.300 0.010 0.000 1.093 72 I CB 1.666 39.657 38.000 -0.016 0.000 1.267 72 I HN 0.805 nan 8.210 nan 0.000 0.431 73 E N 3.758 123.982 120.200 0.040 0.000 2.288 73 E HA 0.590 4.932 4.350 -0.013 0.000 0.268 73 E C -1.328 175.287 176.600 0.026 0.000 0.885 73 E CA -0.696 55.728 56.400 0.040 0.000 0.767 73 E CB 3.612 33.331 29.700 0.032 0.000 1.220 73 E HN 0.268 nan 8.360 nan 0.000 0.427 74 V N 1.724 121.597 119.914 -0.068 0.000 2.667 74 V HA 0.382 4.494 4.120 -0.013 0.000 0.308 74 V C -1.091 174.930 176.094 -0.122 0.000 1.048 74 V CA -0.308 61.844 62.300 -0.247 0.000 0.928 74 V CB 1.821 33.242 31.823 -0.670 0.000 1.004 74 V HN 0.743 nan 8.190 nan 0.000 0.444 75 E N 4.621 124.767 120.200 -0.090 0.000 2.316 75 E HA 0.371 4.714 4.350 -0.013 0.000 0.254 75 E C -1.472 175.133 176.600 0.008 0.000 0.902 75 E CA -0.496 55.952 56.400 0.080 0.000 0.801 75 E CB 1.012 30.958 29.700 0.409 0.000 1.270 75 E HN 0.563 nan 8.360 nan 0.000 0.414 76 F N 1.998 121.979 119.950 0.052 0.000 2.406 76 F HA 0.142 4.661 4.527 -0.012 0.000 0.327 76 F C 1.405 177.239 175.800 0.056 0.000 1.153 76 F CA 0.071 58.081 58.000 0.016 0.000 1.218 76 F CB 0.626 39.617 39.000 -0.015 0.000 1.215 76 F HN 0.473 nan 8.300 nan 0.000 0.570 77 D N 0.594 121.139 120.400 0.241 0.000 2.507 77 D HA 0.166 4.799 4.640 -0.013 0.000 0.280 77 D C 0.659 177.035 176.300 0.128 0.000 1.219 77 D CA -0.208 53.907 54.000 0.192 0.000 1.085 77 D CB 0.902 41.791 40.800 0.148 0.000 1.134 77 D HN 0.424 nan 8.370 nan 0.000 0.583 78 K N -0.548 119.905 120.400 0.089 0.000 2.459 78 K HA 0.195 4.507 4.320 -0.013 0.000 0.193 78 K C 1.020 177.646 176.600 0.044 0.000 1.030 78 K CA -0.055 56.267 56.287 0.059 0.000 1.026 78 K CB 0.527 33.056 32.500 0.047 0.000 0.809 78 K HN 0.263 nan 8.250 nan 0.000 0.504 79 G N 0.761 109.589 108.800 0.047 0.000 3.019 79 G HA2 0.017 3.969 3.960 -0.013 0.000 0.152 79 G HA3 0.017 3.969 3.960 -0.013 0.000 0.152 79 G C -1.020 173.885 174.900 0.008 0.000 1.320 79 G CA -0.492 44.625 45.100 0.029 0.000 1.013 79 G HN 0.112 nan 8.290 nan 0.000 0.593 80 Q N -0.176 119.624 119.800 -0.001 0.000 2.283 80 Q HA 0.060 4.393 4.340 -0.013 0.000 0.301 80 Q C 0.803 176.794 176.000 -0.014 0.000 1.063 80 Q CA 0.398 56.187 55.803 -0.024 0.000 0.952 80 Q CB 0.429 29.149 28.738 -0.030 0.000 1.166 80 Q HN 0.463 nan 8.270 nan 0.000 0.381 81 R N 1.882 122.346 120.500 -0.061 0.000 2.362 81 R HA 0.164 4.497 4.340 -0.013 0.000 0.227 81 R C -0.225 176.082 176.300 0.012 0.000 0.905 81 R CA 0.329 56.399 56.100 -0.049 0.000 1.067 81 R CB 0.872 30.912 30.300 -0.434 0.000 1.078 81 R HN 0.477 nan 8.270 nan 0.000 0.516 82 T N 0.571 115.106 114.554 -0.032 0.000 2.909 82 T HA 0.173 4.515 4.350 -0.013 0.000 0.299 82 T C -0.966 173.710 174.700 -0.039 0.000 1.073 82 T CA -1.019 61.058 62.100 -0.038 0.000 0.999 82 T CB 2.159 70.989 68.868 -0.063 0.000 1.098 82 T HN 0.108 nan 8.240 nan 0.000 0.477 83 D N 0.513 120.895 120.400 -0.029 0.000 2.539 83 D HA 0.241 4.873 4.640 -0.013 0.000 0.276 83 D C 1.195 177.446 176.300 -0.081 0.000 1.206 83 D CA -0.848 53.128 54.000 -0.041 0.000 1.081 83 D CB 0.552 41.361 40.800 0.015 0.000 1.142 83 D HN 0.559 nan 8.370 nan 0.000 0.595 84 K N -1.011 119.292 120.400 -0.163 0.000 2.439 84 K HA -0.115 4.198 4.320 -0.013 0.000 0.197 84 K C 0.621 176.983 176.600 -0.397 0.000 1.041 84 K CA 0.809 56.917 56.287 -0.298 0.000 0.970 84 K CB -0.422 31.838 32.500 -0.400 0.000 0.773 84 K HN 0.459 nan 8.250 nan 0.000 0.479 85 Y N 0.432 120.706 120.300 -0.043 0.000 2.468 85 Y HA 0.238 4.781 4.550 -0.012 0.000 0.268 85 Y C 1.346 177.217 175.900 -0.048 0.000 1.177 85 Y CA 0.188 58.264 58.100 -0.040 0.000 1.265 85 Y CB 0.965 39.404 38.460 -0.035 0.000 1.103 85 Y HN 0.358 nan 8.280 nan 0.000 0.522 86 G N 0.906 109.725 108.800 0.031 0.000 2.159 86 G HA2 -0.288 3.664 3.960 -0.013 0.000 0.256 86 G HA3 -0.288 3.664 3.960 -0.013 0.000 0.256 86 G C 0.163 175.042 174.900 -0.036 0.000 0.977 86 G CA -0.406 44.690 45.100 -0.007 0.000 0.652 86 G HN 0.336 nan 8.290 nan 0.000 0.531 87 R N 0.438 120.927 120.500 -0.018 0.000 2.357 87 R HA 0.524 4.857 4.340 -0.013 0.000 0.296 87 R C 1.063 177.267 176.300 -0.160 0.000 1.052 87 R CA -0.024 56.019 56.100 -0.096 0.000 0.988 87 R CB 0.933 31.218 30.300 -0.026 0.000 1.025 87 R HN 0.283 nan 8.270 nan 0.000 0.469 88 G N 2.402 110.960 108.800 -0.404 0.000 2.491 88 G HA2 0.236 4.188 3.960 -0.013 0.000 0.242 88 G HA3 0.236 4.188 3.960 -0.013 0.000 0.242 88 G C -0.329 174.540 174.900 -0.052 0.000 1.266 88 G CA -0.577 44.309 45.100 -0.356 0.000 0.844 88 G HN 0.372 nan 8.290 nan 0.000 0.571 89 L N 1.867 123.169 121.223 0.132 0.000 2.295 89 L HA 0.645 4.978 4.340 -0.013 0.000 0.281 89 L C 0.354 177.248 176.870 0.041 0.000 1.018 89 L CA -0.374 54.517 54.840 0.085 0.000 0.841 89 L CB 1.091 43.185 42.059 0.058 0.000 1.218 89 L HN 0.713 nan 8.230 nan 0.000 0.424 90 A N 2.613 125.377 122.820 -0.094 0.000 2.610 90 A HA 0.717 5.029 4.320 -0.013 0.000 0.291 90 A C -1.854 175.511 177.584 -0.365 0.000 1.086 90 A CA -0.540 51.318 52.037 -0.298 0.000 0.677 90 A CB 1.041 19.789 19.000 -0.420 0.000 1.278 90 A HN 0.411 nan 8.150 nan 0.000 0.414 91 Y N 1.101 121.368 120.300 -0.056 0.000 2.336 91 Y HA 0.503 5.045 4.550 -0.013 0.000 0.335 91 Y C 0.404 176.174 175.900 -0.217 0.000 1.046 91 Y CA -0.564 57.472 58.100 -0.107 0.000 1.198 91 Y CB 0.713 39.177 38.460 0.007 0.000 1.182 91 Y HN 0.322 nan 8.280 nan 0.000 0.502 92 I N 4.602 125.069 120.570 -0.172 0.000 2.377 92 I HA 0.251 4.414 4.170 -0.013 0.000 0.293 92 I C -0.763 175.198 176.117 -0.260 0.000 0.987 92 I CA -1.500 59.692 61.300 -0.182 0.000 1.185 92 I CB 0.710 38.612 38.000 -0.164 0.000 1.341 92 I HN 0.558 nan 8.210 nan 0.000 0.455 93 Y N 3.635 123.908 120.300 -0.045 0.000 2.393 93 Y HA 0.655 5.198 4.550 -0.011 0.000 0.341 93 Y C 0.341 176.221 175.900 -0.034 0.000 0.988 93 Y CA -0.950 57.135 58.100 -0.025 0.000 1.078 93 Y CB 2.073 40.520 38.460 -0.022 0.000 1.203 93 Y HN 0.635 nan 8.280 nan 0.000 0.453 94 A N 2.316 125.202 122.820 0.110 0.000 2.291 94 A HA 0.499 4.812 4.320 -0.013 0.000 0.311 94 A C -0.400 177.219 177.584 0.058 0.000 1.224 94 A CA -0.720 51.347 52.037 0.050 0.000 0.821 94 A CB 0.113 19.115 19.000 0.002 0.000 1.172 94 A HN 0.916 nan 8.150 nan 0.000 0.494 95 D N 1.996 122.422 120.400 0.043 0.000 2.701 95 D HA -0.227 4.405 4.640 -0.013 0.000 0.235 95 D C 1.214 177.542 176.300 0.048 0.000 1.155 95 D CA 2.614 56.633 54.000 0.032 0.000 0.649 95 D CB -1.229 39.580 40.800 0.015 0.000 1.050 95 D HN 1.878 nan 8.370 nan 0.000 0.425 96 G N -0.976 107.870 108.800 0.078 0.000 2.225 96 G HA2 -0.368 3.585 3.960 -0.013 0.000 0.254 96 G HA3 -0.368 3.585 3.960 -0.013 0.000 0.254 96 G C 0.211 175.224 174.900 0.188 0.000 0.988 96 G CA 0.646 45.788 45.100 0.071 0.000 0.625 96 G HN 0.491 nan 8.290 nan 0.000 0.527 97 K N 0.519 121.029 120.400 0.184 0.000 2.213 97 K HA 0.658 4.971 4.320 -0.013 0.000 0.270 97 K C 0.374 177.046 176.600 0.120 0.000 1.002 97 K CA -0.662 55.722 56.287 0.162 0.000 0.868 97 K CB 1.778 34.328 32.500 0.082 0.000 1.093 97 K HN 0.206 nan 8.250 nan 0.000 0.454 98 M N 4.419 124.022 119.600 0.005 0.000 2.307 98 M HA -0.035 4.437 4.480 -0.013 0.000 0.346 98 M C 0.554 176.752 176.300 -0.170 0.000 1.552 98 M CA 0.028 55.090 55.300 -0.397 0.000 1.116 98 M CB 0.661 32.970 32.600 -0.484 0.000 1.889 98 M HN 0.576 nan 8.290 nan 0.000 0.460 99 V N 4.867 124.688 119.914 -0.155 0.000 2.407 99 V HA -0.299 3.813 4.120 -0.013 0.000 0.248 99 V C 1.634 177.732 176.094 0.008 0.000 1.055 99 V CA 2.178 64.469 62.300 -0.016 0.000 1.049 99 V CB -1.052 30.761 31.823 -0.016 0.000 0.662 99 V HN 0.833 nan 8.190 nan 0.000 0.455 100 N N 0.306 118.982 118.700 -0.040 0.000 2.069 100 N HA -0.193 4.539 4.740 -0.013 0.000 0.191 100 N C 1.904 177.410 175.510 -0.007 0.000 1.031 100 N CA 1.468 54.523 53.050 0.008 0.000 0.852 100 N CB -0.383 38.148 38.487 0.073 0.000 1.018 100 N HN 0.491 nan 8.380 nan 0.000 0.423 101 E N 0.774 120.948 120.200 -0.043 0.000 2.072 101 E HA -0.052 4.290 4.350 -0.013 0.000 0.191 101 E C 1.763 178.335 176.600 -0.046 0.000 0.985 101 E CA 0.938 57.292 56.400 -0.075 0.000 0.801 101 E CB -0.117 29.520 29.700 -0.105 0.000 0.750 101 E HN 0.335 nan 8.360 nan 0.000 0.452 102 A N 1.178 124.009 122.820 0.019 0.000 1.933 102 A HA -0.141 4.172 4.320 -0.013 0.000 0.218 102 A C 2.403 179.956 177.584 -0.052 0.000 1.175 102 A CA 1.131 53.222 52.037 0.090 0.000 0.628 102 A CB -0.669 18.498 19.000 0.279 0.000 0.814 102 A HN 0.284 nan 8.150 nan 0.000 0.444 103 L N -0.770 120.414 121.223 -0.066 0.000 2.046 103 L HA -0.155 4.177 4.340 -0.013 0.000 0.208 103 L C 2.472 179.216 176.870 -0.211 0.000 1.077 103 L CA 1.037 55.722 54.840 -0.259 0.000 0.747 103 L CB -0.404 41.591 42.059 -0.108 0.000 0.896 103 L HN 0.248 nan 8.230 nan 0.000 0.432 104 V N -0.573 119.280 119.914 -0.103 0.000 2.488 104 V HA -0.189 3.924 4.120 -0.013 0.000 0.246 104 V C 2.604 178.669 176.094 -0.048 0.000 1.046 104 V CA 1.331 63.601 62.300 -0.050 0.000 1.053 104 V CB -0.453 31.353 31.823 -0.028 0.000 0.679 104 V HN 0.376 nan 8.190 nan 0.000 0.458 105 R N 0.712 121.163 120.500 -0.082 0.000 2.120 105 R HA -0.107 4.226 4.340 -0.013 0.000 0.234 105 R C 1.992 178.251 176.300 -0.068 0.000 1.123 105 R CA 1.459 57.519 56.100 -0.067 0.000 0.975 105 R CB -0.411 29.857 30.300 -0.055 0.000 0.866 105 R HN 0.436 nan 8.270 nan 0.000 0.446 106 Q N -0.510 119.201 119.800 -0.148 0.000 2.365 106 Q HA 0.183 4.515 4.340 -0.013 0.000 0.203 106 Q C 0.527 176.432 176.000 -0.158 0.000 0.929 106 Q CA 0.744 56.439 55.803 -0.180 0.000 0.948 106 Q CB 0.514 29.014 28.738 -0.398 0.000 1.043 106 Q HN 0.592 nan 8.270 nan 0.000 0.505 107 G N 1.381 110.134 108.800 -0.079 0.000 2.198 107 G HA2 -0.263 3.690 3.960 -0.013 0.000 0.260 107 G HA3 -0.263 3.690 3.960 -0.013 0.000 0.260 107 G C 0.513 175.216 174.900 -0.330 0.000 1.025 107 G CA 0.353 45.404 45.100 -0.082 0.000 0.769 107 G HN 0.425 nan 8.290 nan 0.000 0.507 108 L N -0.658 120.383 121.223 -0.303 0.000 2.667 108 L HA 0.628 4.961 4.340 -0.013 0.000 0.232 108 L C 1.117 177.858 176.870 -0.214 0.000 1.138 108 L CA 0.614 55.272 54.840 -0.302 0.000 0.921 108 L CB 0.131 41.986 42.059 -0.340 0.000 1.180 108 L HN 0.626 nan 8.230 nan 0.000 0.487 109 A N -0.243 122.468 122.820 -0.181 0.000 2.605 109 A HA 0.634 4.946 4.320 -0.013 0.000 0.294 109 A C -1.231 176.325 177.584 -0.046 0.000 1.062 109 A CA -0.655 51.320 52.037 -0.104 0.000 0.682 109 A CB 1.552 20.518 19.000 -0.057 0.000 1.278 109 A HN -0.003 nan 8.150 nan 0.000 0.410 110 K N 0.272 120.664 120.400 -0.014 0.000 2.166 110 K HA 0.638 4.951 4.320 -0.013 0.000 0.245 110 K C -0.689 175.961 176.600 0.083 0.000 0.967 110 K CA -0.670 55.669 56.287 0.086 0.000 0.863 110 K CB 1.968 34.506 32.500 0.063 0.000 1.107 110 K HN 0.464 nan 8.250 nan 0.000 0.436 111 V N 3.124 123.100 119.914 0.103 0.000 2.479 111 V HA 0.102 4.214 4.120 -0.013 0.000 0.281 111 V C 0.553 176.690 176.094 0.072 0.000 1.031 111 V CA -0.361 61.982 62.300 0.072 0.000 1.038 111 V CB 0.527 32.380 31.823 0.051 0.000 0.981 111 V HN 0.911 nan 8.190 nan 0.000 0.478 112 A N 4.873 127.737 122.820 0.074 0.000 2.409 112 A HA 0.254 4.567 4.320 -0.013 0.000 0.246 112 A C -0.228 177.404 177.584 0.080 0.000 1.099 112 A CA -0.125 51.970 52.037 0.096 0.000 0.789 112 A CB -0.076 18.993 19.000 0.114 0.000 1.053 112 A HN 0.784 nan 8.150 nan 0.000 0.503 113 Y N 0.475 120.756 120.300 -0.032 0.000 2.526 113 Y HA 0.330 4.872 4.550 -0.014 0.000 0.330 113 Y C 0.201 175.936 175.900 -0.274 0.000 1.156 113 Y CA 0.609 58.618 58.100 -0.150 0.000 1.419 113 Y CB 0.415 38.767 38.460 -0.181 0.000 1.250 113 Y HN 0.367 nan 8.280 nan 0.000 0.540 114 V N 7.575 127.095 119.914 -0.658 0.000 2.481 114 V HA 0.150 4.263 4.120 -0.013 0.000 0.286 114 V C -1.027 174.731 176.094 -0.561 0.000 1.042 114 V CA -0.677 61.374 62.300 -0.416 0.000 0.928 114 V CB 0.877 32.540 31.823 -0.267 0.000 0.986 114 V HN 0.607 nan 8.190 nan 0.000 0.462 115 Y N 4.425 124.721 120.300 -0.006 0.000 2.464 115 Y HA 0.387 4.929 4.550 -0.013 0.000 0.326 115 Y C 0.749 176.658 175.900 0.016 0.000 0.969 115 Y CA -1.093 57.024 58.100 0.029 0.000 1.270 115 Y CB 1.005 39.505 38.460 0.067 0.000 1.103 115 Y HN 0.497 nan 8.280 nan 0.000 0.491 116 K N 3.426 123.889 120.400 0.106 0.000 2.414 116 K HA 0.112 4.424 4.320 -0.013 0.000 0.272 116 K C -2.081 174.578 176.600 0.100 0.000 0.993 116 K CA -1.259 55.074 56.287 0.078 0.000 0.964 116 K CB 0.583 33.107 32.500 0.039 0.000 0.925 116 K HN 0.370 nan 8.250 nan 0.000 0.487 117 P HA 0.098 nan 4.420 nan 0.000 0.254 117 P C -0.702 176.640 177.300 0.069 0.000 1.494 117 P CA -0.143 62.992 63.100 0.058 0.000 0.961 117 P CB 0.081 31.808 31.700 0.045 0.000 1.493 118 N N 2.566 121.322 118.700 0.093 0.000 3.298 118 N HA 0.045 4.777 4.740 -0.013 0.000 0.292 118 N C 0.427 176.008 175.510 0.118 0.000 1.271 118 N CA 0.068 53.178 53.050 0.101 0.000 1.184 118 N CB -0.360 38.183 38.487 0.094 0.000 1.452 118 N HN 0.283 nan 8.380 nan 0.000 0.534 119 N N -1.882 116.880 118.700 0.104 0.000 2.193 119 N HA 0.022 4.754 4.740 -0.013 0.000 0.236 119 N C 0.612 176.160 175.510 0.062 0.000 1.347 119 N CA -0.223 52.882 53.050 0.092 0.000 0.812 119 N CB -0.237 38.272 38.487 0.037 0.000 1.297 119 N HN -0.177 nan 8.380 nan 0.000 0.499 120 T N 0.116 114.685 114.554 0.025 0.000 2.699 120 T HA -0.139 4.204 4.350 -0.013 0.000 0.268 120 T C 0.565 175.137 174.700 -0.212 0.000 1.036 120 T CA 1.474 63.493 62.100 -0.137 0.000 1.147 120 T CB -0.312 68.393 68.868 -0.272 0.000 0.862 120 T HN 0.418 nan 8.240 nan 0.000 0.446 121 H N 0.459 119.520 119.070 -0.016 0.000 2.519 121 H HA 0.301 4.850 4.556 -0.013 0.000 0.289 121 H C 1.844 177.200 175.328 0.046 0.000 1.040 121 H CA -0.123 55.883 56.048 -0.070 0.000 1.165 121 H CB -0.065 29.508 29.762 -0.315 0.000 1.462 121 H HN 0.557 nan 8.280 nan 0.000 0.555 122 E N 0.895 121.177 120.200 0.136 0.000 2.058 122 E HA -0.192 4.150 4.350 -0.013 0.000 0.194 122 E C 1.276 177.920 176.600 0.073 0.000 0.997 122 E CA 0.988 57.446 56.400 0.097 0.000 0.801 122 E CB 0.506 30.233 29.700 0.045 0.000 0.746 122 E HN 0.221 nan 8.360 nan 0.000 0.450 123 Q N -0.334 119.510 119.800 0.074 0.000 2.079 123 Q HA -0.173 4.159 4.340 -0.013 0.000 0.200 123 Q C 2.000 178.050 176.000 0.084 0.000 0.974 123 Q CA 1.683 57.521 55.803 0.058 0.000 0.840 123 Q CB -0.833 27.936 28.738 0.052 0.000 0.898 123 Q HN 0.476 nan 8.270 nan 0.000 0.430 124 H N 0.772 119.853 119.070 0.017 0.000 2.290 124 H HA -0.041 4.509 4.556 -0.011 0.000 0.298 124 H C 1.930 177.254 175.328 -0.007 0.000 1.087 124 H CA 1.698 57.745 56.048 0.000 0.000 1.291 124 H CB -0.344 29.413 29.762 -0.008 0.000 1.369 124 H HN 0.125 nan 8.280 nan 0.000 0.492 125 L N -0.159 121.018 121.223 -0.077 0.000 2.042 125 L HA -0.194 4.139 4.340 -0.013 0.000 0.210 125 L C 2.781 179.599 176.870 -0.087 0.000 1.076 125 L CA 1.669 56.436 54.840 -0.121 0.000 0.749 125 L CB -0.423 41.639 42.059 0.004 0.000 0.893 125 L HN 0.302 nan 8.230 nan 0.000 0.432 126 R N -0.089 120.388 120.500 -0.039 0.000 2.148 126 R HA -0.132 4.201 4.340 -0.013 0.000 0.227 126 R C 2.298 178.556 176.300 -0.070 0.000 1.103 126 R CA 0.949 57.024 56.100 -0.043 0.000 0.983 126 R CB -0.046 30.238 30.300 -0.028 0.000 0.874 126 R HN 0.367 nan 8.270 nan 0.000 0.451 127 K N -0.231 120.126 120.400 -0.072 0.000 2.025 127 K HA -0.040 4.273 4.320 -0.013 0.000 0.207 127 K C 2.155 178.691 176.600 -0.108 0.000 1.049 127 K CA 1.490 57.732 56.287 -0.075 0.000 0.933 127 K CB -0.013 32.464 32.500 -0.039 0.000 0.714 127 K HN -0.006 nan 8.250 nan 0.000 0.438 128 S N 1.034 116.642 115.700 -0.153 0.000 2.382 128 S HA -0.173 4.290 4.470 -0.013 0.000 0.228 128 S C 1.868 176.403 174.600 -0.108 0.000 1.027 128 S CA 1.139 59.251 58.200 -0.145 0.000 0.991 128 S CB -0.107 62.969 63.200 -0.206 0.000 0.823 128 S HN 0.336 nan 8.310 nan 0.000 0.469 129 E N 1.027 121.170 120.200 -0.094 0.000 2.077 129 E HA -0.131 4.212 4.350 -0.013 0.000 0.193 129 E C 2.157 178.625 176.600 -0.221 0.000 0.989 129 E CA 0.940 57.292 56.400 -0.080 0.000 0.800 129 E CB -0.200 29.484 29.700 -0.027 0.000 0.746 129 E HN 0.486 nan 8.360 nan 0.000 0.452 130 A N 0.689 123.388 122.820 -0.203 0.000 1.902 130 A HA -0.249 4.063 4.320 -0.013 0.000 0.217 130 A C 2.104 179.548 177.584 -0.233 0.000 1.181 130 A CA 1.724 53.615 52.037 -0.244 0.000 0.623 130 A CB -0.571 18.331 19.000 -0.164 0.000 0.818 130 A HN 0.244 nan 8.150 nan 0.000 0.443 131 Q N -0.153 119.550 119.800 -0.162 0.000 2.050 131 Q HA -0.047 4.285 4.340 -0.013 0.000 0.202 131 Q C 2.118 178.040 176.000 -0.130 0.000 0.980 131 Q CA 2.223 57.952 55.803 -0.123 0.000 0.840 131 Q CB -0.660 28.027 28.738 -0.085 0.000 0.898 131 Q HN 0.564 nan 8.270 nan 0.000 0.424 132 A N 0.421 123.164 122.820 -0.129 0.000 1.933 132 A HA -0.219 4.094 4.320 -0.013 0.000 0.218 132 A C 2.061 179.539 177.584 -0.177 0.000 1.175 132 A CA 1.828 53.827 52.037 -0.063 0.000 0.628 132 A CB -0.602 18.442 19.000 0.073 0.000 0.814 132 A HN 0.403 nan 8.150 nan 0.000 0.444 133 K N -0.269 119.789 120.400 -0.571 0.000 2.057 133 K HA -0.127 4.186 4.320 -0.013 0.000 0.206 133 K C 2.084 178.494 176.600 -0.317 0.000 1.050 133 K CA 1.410 57.221 56.287 -0.794 0.000 0.935 133 K CB -0.174 31.633 32.500 -1.155 0.000 0.715 133 K HN 0.325 nan 8.250 nan 0.000 0.439 134 K N 0.754 121.005 120.400 -0.249 0.000 2.063 134 K HA -0.173 4.140 4.320 -0.013 0.000 0.208 134 K C 1.637 178.188 176.600 -0.082 0.000 1.048 134 K CA 1.722 57.924 56.287 -0.141 0.000 0.928 134 K CB 0.005 32.433 32.500 -0.120 0.000 0.713 134 K HN 0.332 nan 8.250 nan 0.000 0.442 135 E N 0.522 120.681 120.200 -0.067 0.000 2.502 135 E HA -0.029 4.313 4.350 -0.013 0.000 0.194 135 E C -0.524 176.081 176.600 0.009 0.000 1.062 135 E CA 0.015 56.401 56.400 -0.023 0.000 0.867 135 E CB 0.165 29.855 29.700 -0.016 0.000 0.888 135 E HN 0.144 nan 8.360 nan 0.000 0.510 136 K N 0.765 121.178 120.400 0.022 0.000 3.278 136 K HA -0.205 4.107 4.320 -0.013 0.000 0.270 136 K C -0.600 176.068 176.600 0.113 0.000 0.955 136 K CA 0.406 56.749 56.287 0.095 0.000 0.723 136 K CB -1.820 30.718 32.500 0.064 0.000 1.382 136 K HN 0.266 nan 8.250 nan 0.000 0.461 137 L N 1.297 122.606 121.223 0.143 0.000 2.292 137 L HA 0.158 4.491 4.340 -0.013 0.000 0.284 137 L C 1.504 178.345 176.870 -0.048 0.000 1.065 137 L CA -0.306 54.570 54.840 0.059 0.000 0.806 137 L CB 0.778 42.862 42.059 0.043 0.000 1.175 137 L HN 0.371 nan 8.230 nan 0.000 0.431 138 N N 1.975 120.584 118.700 -0.151 0.000 2.057 138 N HA -0.380 4.352 4.740 -0.013 0.000 0.158 138 N C 1.197 176.194 175.510 -0.856 0.000 0.489 138 N CA 2.398 55.148 53.050 -0.501 0.000 1.377 138 N CB -0.702 37.446 38.487 -0.566 0.000 1.348 138 N HN 0.614 nan 8.380 nan 0.000 0.413 139 I N 0.112 119.999 120.570 -1.138 0.000 2.399 139 I HA -0.216 3.947 4.170 -0.013 0.000 0.254 139 I C 1.541 177.217 176.117 -0.736 0.000 1.146 139 I CA 1.548 62.237 61.300 -1.018 0.000 1.412 139 I CB -0.243 37.106 38.000 -1.085 0.000 1.076 139 I HN 0.413 nan 8.210 nan 0.000 0.432 140 W N 0.422 121.600 121.300 -0.203 0.000 3.290 140 W HA 0.118 4.773 4.660 -0.008 0.000 0.287 140 W C 1.672 178.151 176.519 -0.067 0.000 1.288 140 W CA -0.353 56.928 57.345 -0.106 0.000 1.725 140 W CB -0.285 29.118 29.460 -0.096 0.000 1.103 140 W HN 0.016 nan 8.180 nan 0.000 0.670 141 S N 0.000 115.745 115.700 0.075 0.000 2.498 141 S HA 0.000 4.462 4.470 -0.013 0.000 0.327 141 S CA 0.000 58.253 58.200 0.089 0.000 1.107 141 S CB 0.000 63.246 63.200 0.077 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517