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 3fn1_1_B DATA FIRST_RESID 26 DATA SEQUENCE STRRVSVRDK LLVKEVAELE ANLPCTCKVH FPDPNKLHCF QLTVTPDEGY DATA SEQUENCE YQGGKFQFET EVPDAYNMVP PKVKCLTKIW HPNITETGEI CLSLLREHSI DATA SEQUENCE DGTGWAPTRT LKDVVWGLNS LFTDLLNFDD PLNIEAAEHH LRDKEDFRNK DATA SEQUENCE VDDYIKRYAR 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 26 S HA 0.000 nan 4.470 nan 0.000 0.327 26 S C 0.000 174.603 174.600 0.004 0.000 1.055 26 S CA 0.000 58.202 58.200 0.004 0.000 1.107 26 S CB 0.000 63.202 63.200 0.004 0.000 0.593 27 T N -0.440 114.116 114.554 0.004 0.000 3.235 27 T HA 0.503 4.854 4.350 0.003 0.000 0.251 27 T C 0.844 175.547 174.700 0.005 0.000 1.060 27 T CA 0.829 62.932 62.100 0.004 0.000 0.949 27 T CB -0.568 68.302 68.868 0.004 0.000 1.020 27 T HN 0.793 nan 8.240 nan 0.000 0.564 28 R N 0.447 120.950 120.500 0.006 0.000 2.767 28 R HA 0.687 5.029 4.340 0.003 0.000 0.377 28 R C 0.496 176.800 176.300 0.007 0.000 1.151 28 R CA 0.206 56.310 56.100 0.006 0.000 1.046 28 R CB -0.982 29.321 30.300 0.005 0.000 1.404 28 R HN 0.758 nan 8.270 nan 0.000 0.580 29 R N 0.133 120.638 120.500 0.008 0.000 2.562 29 R HA 0.725 5.066 4.340 0.003 0.000 0.298 29 R C -0.362 175.944 176.300 0.011 0.000 0.961 29 R CA -0.299 55.806 56.100 0.009 0.000 0.881 29 R CB 0.891 31.195 30.300 0.008 0.000 1.159 29 R HN 0.315 nan 8.270 nan 0.000 0.450 30 V N 3.044 122.966 119.914 0.013 0.000 2.470 30 V HA 0.251 4.372 4.120 0.003 0.000 0.276 30 V C 1.327 177.434 176.094 0.022 0.000 1.040 30 V CA -0.059 62.252 62.300 0.018 0.000 1.008 30 V CB 0.760 32.594 31.823 0.019 0.000 0.990 30 V HN 1.123 nan 8.190 nan 0.000 0.477 31 S N 4.440 120.155 115.700 0.024 0.000 2.606 31 S HA 0.144 4.615 4.470 0.003 0.000 0.257 31 S C 1.195 175.820 174.600 0.042 0.000 1.327 31 S CA 0.365 58.582 58.200 0.028 0.000 0.984 31 S CB 1.295 64.510 63.200 0.024 0.000 0.941 31 S HN 0.607 nan 8.310 nan 0.000 0.576 32 V N 1.245 121.188 119.914 0.048 0.000 2.323 32 V HA -0.083 4.039 4.120 0.003 0.000 0.244 32 V C 2.859 179.014 176.094 0.101 0.000 1.041 32 V CA 2.244 64.581 62.300 0.061 0.000 1.025 32 V CB -0.894 30.959 31.823 0.050 0.000 0.656 32 V HN 0.975 nan 8.190 nan 0.000 0.451 33 R N -0.393 120.180 120.500 0.121 0.000 2.080 33 R HA -0.189 4.153 4.340 0.003 0.000 0.236 33 R C 2.078 178.476 176.300 0.164 0.000 1.137 33 R CA 2.414 58.633 56.100 0.197 0.000 0.943 33 R CB -0.559 29.837 30.300 0.160 0.000 0.846 33 R HN 0.579 nan 8.270 nan 0.000 0.431 34 D N 0.430 120.890 120.400 0.100 0.000 2.097 34 D HA -0.144 4.498 4.640 0.003 0.000 0.195 34 D C 1.810 178.157 176.300 0.078 0.000 0.989 34 D CA 1.166 55.214 54.000 0.081 0.000 0.827 34 D CB -0.144 40.688 40.800 0.054 0.000 0.966 34 D HN 0.244 nan 8.370 nan 0.000 0.456 35 K N 0.209 120.652 120.400 0.072 0.000 2.074 35 K HA -0.125 4.197 4.320 0.003 0.000 0.209 35 K C 2.308 178.957 176.600 0.081 0.000 1.048 35 K CA 0.681 57.006 56.287 0.062 0.000 0.926 35 K CB -0.220 32.311 32.500 0.052 0.000 0.713 35 K HN 0.183 nan 8.250 nan 0.000 0.444 36 L N 0.638 121.935 121.223 0.123 0.000 2.027 36 L HA -0.182 4.159 4.340 0.003 0.000 0.206 36 L C 2.371 179.339 176.870 0.164 0.000 1.074 36 L CA 1.006 55.946 54.840 0.166 0.000 0.745 36 L CB -0.369 41.848 42.059 0.265 0.000 0.898 36 L HN 0.165 nan 8.230 nan 0.000 0.433 37 L N -0.923 120.392 121.223 0.154 0.000 2.093 37 L HA -0.178 4.164 4.340 0.003 0.000 0.208 37 L C 2.532 179.433 176.870 0.051 0.000 1.085 37 L CA 0.682 55.585 54.840 0.105 0.000 0.755 37 L CB -0.497 41.617 42.059 0.091 0.000 0.904 37 L HN 0.096 nan 8.230 nan 0.000 0.435 38 V N 0.228 120.165 119.914 0.038 0.000 2.287 38 V HA -0.320 3.802 4.120 0.003 0.000 0.248 38 V C 2.571 178.664 176.094 -0.001 0.000 1.053 38 V CA 2.156 64.456 62.300 -0.001 0.000 1.027 38 V CB -0.598 31.227 31.823 0.003 0.000 0.646 38 V HN 0.396 nan 8.190 nan 0.000 0.447 39 K N 0.609 121.026 120.400 0.028 0.000 2.057 39 K HA -0.159 4.163 4.320 0.003 0.000 0.206 39 K C 2.023 178.645 176.600 0.036 0.000 1.050 39 K CA 1.739 58.044 56.287 0.029 0.000 0.935 39 K CB -0.344 32.182 32.500 0.044 0.000 0.715 39 K HN 0.574 nan 8.250 nan 0.000 0.439 40 E N -0.417 119.821 120.200 0.064 0.000 2.072 40 E HA -0.096 4.256 4.350 0.003 0.000 0.190 40 E C 1.931 178.553 176.600 0.036 0.000 0.982 40 E CA 1.181 57.630 56.400 0.081 0.000 0.803 40 E CB 0.078 29.868 29.700 0.151 0.000 0.755 40 E HN 0.063 nan 8.360 nan 0.000 0.453 41 V N 1.421 121.335 119.914 -0.000 0.000 2.358 41 V HA -0.221 3.900 4.120 0.003 0.000 0.246 41 V C 2.339 178.378 176.094 -0.093 0.000 1.047 41 V CA 1.705 63.965 62.300 -0.068 0.000 1.035 41 V CB -0.593 31.130 31.823 -0.167 0.000 0.658 41 V HN 0.284 nan 8.190 nan 0.000 0.452 42 A N 0.852 123.628 122.820 -0.074 0.000 1.940 42 A HA -0.260 4.062 4.320 0.003 0.000 0.219 42 A C 2.153 179.720 177.584 -0.029 0.000 1.176 42 A CA 2.007 54.007 52.037 -0.062 0.000 0.631 42 A CB -0.418 18.556 19.000 -0.043 0.000 0.814 42 A HN 0.810 nan 8.150 nan 0.000 0.446 43 E N -0.836 119.361 120.200 -0.005 0.000 2.474 43 E HA 0.095 4.447 4.350 0.003 0.000 0.194 43 E C 1.602 178.220 176.600 0.030 0.000 1.041 43 E CA 0.250 56.660 56.400 0.017 0.000 0.874 43 E CB -0.204 29.514 29.700 0.030 0.000 0.914 43 E HN 0.374 nan 8.360 nan 0.000 0.498 44 L N 1.654 122.885 121.223 0.013 0.000 2.027 44 L HA -0.100 4.242 4.340 0.003 0.000 0.206 44 L C 2.291 179.175 176.870 0.024 0.000 1.074 44 L CA 2.018 56.868 54.840 0.015 0.000 0.745 44 L CB -0.261 41.772 42.059 -0.044 0.000 0.898 44 L HN 0.141 nan 8.230 nan 0.000 0.433 45 E N -0.980 119.227 120.200 0.012 0.000 2.106 45 E HA -0.151 4.201 4.350 0.003 0.000 0.192 45 E C 2.061 178.682 176.600 0.035 0.000 0.984 45 E CA 0.846 57.258 56.400 0.020 0.000 0.806 45 E CB -0.142 29.568 29.700 0.017 0.000 0.750 45 E HN 0.605 nan 8.360 nan 0.000 0.458 46 A N 0.507 123.350 122.820 0.038 0.000 2.121 46 A HA -0.102 4.220 4.320 0.003 0.000 0.218 46 A C 1.125 178.760 177.584 0.084 0.000 1.154 46 A CA 1.153 53.220 52.037 0.050 0.000 0.679 46 A CB -0.203 18.819 19.000 0.037 0.000 0.795 46 A HN 0.220 nan 8.150 nan 0.000 0.458 47 N N -1.021 117.747 118.700 0.113 0.000 2.291 47 N HA 0.348 5.090 4.740 0.003 0.000 0.244 47 N C -0.641 175.058 175.510 0.314 0.000 1.216 47 N CA -0.212 52.962 53.050 0.206 0.000 0.879 47 N CB 0.586 39.186 38.487 0.188 0.000 1.167 47 N HN 0.313 nan 8.380 nan 0.000 0.515 48 L N 1.292 122.598 121.223 0.138 0.000 2.436 48 L HA 0.350 4.692 4.340 0.003 0.000 0.265 48 L C -1.874 174.902 176.870 -0.156 0.000 1.168 48 L CA -1.707 53.115 54.840 -0.030 0.000 0.815 48 L CB 0.259 42.282 42.059 -0.061 0.000 1.109 48 L HN -0.120 nan 8.230 nan 0.000 0.462 49 P HA -0.047 nan 4.420 nan 0.000 0.266 49 P C 0.457 177.599 177.300 -0.264 0.000 1.195 49 P CA -0.212 62.461 63.100 -0.712 0.000 0.768 49 P CB 0.538 31.610 31.700 -1.046 0.000 0.838 50 C N 2.230 121.456 119.300 -0.123 0.000 2.398 50 C HA -0.161 4.301 4.460 0.003 0.000 0.279 50 C C 2.342 177.292 174.990 -0.066 0.000 1.250 50 C CA 2.148 61.135 59.018 -0.052 0.000 1.786 50 C CB -1.891 25.845 27.740 -0.006 0.000 2.018 50 C HN 0.734 nan 8.230 nan 0.000 0.494 51 T N -2.726 111.767 114.554 -0.101 0.000 3.160 51 T HA 0.153 4.505 4.350 0.003 0.000 0.257 51 T C 0.472 175.125 174.700 -0.077 0.000 1.147 51 T CA 0.316 62.371 62.100 -0.075 0.000 1.064 51 T CB -0.792 68.038 68.868 -0.064 0.000 0.949 51 T HN 0.615 nan 8.240 nan 0.000 0.526 52 C N 1.460 120.698 119.300 -0.103 0.000 2.614 52 C HA 0.830 5.292 4.460 0.003 0.000 0.320 52 C C -0.125 174.844 174.990 -0.035 0.000 1.200 52 C CA -1.112 57.861 59.018 -0.076 0.000 1.700 52 C CB 1.791 29.445 27.740 -0.143 0.000 2.275 52 C HN 0.351 nan 8.230 nan 0.000 0.492 53 K N 1.039 121.443 120.400 0.007 0.000 2.512 53 K HA 0.777 5.098 4.320 0.003 0.000 0.263 53 K C -1.708 174.933 176.600 0.068 0.000 0.966 53 K CA -0.547 55.758 56.287 0.031 0.000 0.851 53 K CB 2.202 34.722 32.500 0.034 0.000 1.395 53 K HN 0.402 nan 8.250 nan 0.000 0.440 54 V N 1.486 121.450 119.914 0.083 0.000 2.709 54 V HA 0.374 4.496 4.120 0.003 0.000 0.308 54 V C -1.023 175.173 176.094 0.170 0.000 1.062 54 V CA -0.661 61.694 62.300 0.092 0.000 0.901 54 V CB 1.987 33.807 31.823 -0.006 0.000 1.003 54 V HN 0.715 nan 8.190 nan 0.000 0.425 55 H N 4.473 123.561 119.070 0.029 0.000 2.759 55 H HA 0.456 5.012 4.556 0.001 0.000 0.354 55 H C -2.010 173.297 175.328 -0.033 0.000 1.074 55 H CA -0.525 55.559 56.048 0.060 0.000 1.226 55 H CB 1.709 31.500 29.762 0.047 0.000 1.648 55 H HN 0.508 nan 8.280 nan 0.000 0.529 56 F N 6.683 126.287 119.950 -0.578 0.000 2.311 56 F HA 0.274 4.800 4.527 -0.002 0.000 0.371 56 F C -1.561 173.950 175.800 -0.482 0.000 1.083 56 F CA -1.995 55.798 58.000 -0.345 0.000 1.113 56 F CB 1.398 40.279 39.000 -0.198 0.000 1.349 56 F HN 0.499 nan 8.300 nan 0.000 0.470 57 P HA -0.159 nan 4.420 nan 0.000 0.219 57 P C -0.152 177.166 177.300 0.030 0.000 1.146 57 P CA 1.379 64.497 63.100 0.030 0.000 0.808 57 P CB 0.293 32.047 31.700 0.089 0.000 0.779 58 D N -1.826 118.594 120.400 0.033 0.000 2.620 58 D HA 0.128 4.770 4.640 0.003 0.000 0.252 58 D C -1.932 174.397 176.300 0.049 0.000 1.207 58 D CA -2.291 51.730 54.000 0.034 0.000 0.884 58 D CB 1.753 42.566 40.800 0.022 0.000 1.262 58 D HN -0.079 nan 8.370 nan 0.000 0.552 59 P HA -0.046 nan 4.420 nan 0.000 0.226 59 P C 0.706 177.983 177.300 -0.038 0.000 1.153 59 P CA 0.517 63.594 63.100 -0.038 0.000 0.777 59 P CB 0.726 32.398 31.700 -0.048 0.000 0.794 60 N N 0.608 119.310 118.700 0.003 0.000 2.290 60 N HA -0.034 4.708 4.740 0.003 0.000 0.179 60 N C 0.729 176.276 175.510 0.063 0.000 1.016 60 N CA 0.708 53.772 53.050 0.023 0.000 0.871 60 N CB -0.245 38.263 38.487 0.035 0.000 0.987 60 N HN 0.280 nan 8.380 nan 0.000 0.431 61 K N 1.972 122.407 120.400 0.057 0.000 2.121 61 K HA 0.175 4.497 4.320 0.003 0.000 0.235 61 K C 0.886 177.512 176.600 0.044 0.000 1.200 61 K CA -0.111 56.180 56.287 0.006 0.000 1.115 61 K CB 0.024 32.421 32.500 -0.171 0.000 1.474 61 K HN 0.128 nan 8.250 nan 0.000 0.295 62 L N 1.612 122.924 121.223 0.149 0.000 2.456 62 L HA -0.136 4.206 4.340 0.003 0.000 0.224 62 L C 2.004 179.063 176.870 0.315 0.000 1.148 62 L CA 0.731 55.691 54.840 0.200 0.000 0.825 62 L CB -0.516 41.584 42.059 0.068 0.000 0.937 62 L HN 0.659 nan 8.230 nan 0.000 0.450 63 H N -2.470 116.701 119.070 0.169 0.000 2.592 63 H HA 0.189 4.747 4.556 0.004 0.000 0.291 63 H C -0.419 174.956 175.328 0.079 0.000 1.052 63 H CA -0.331 55.772 56.048 0.092 0.000 1.175 63 H CB -0.270 29.506 29.762 0.024 0.000 1.378 63 H HN 0.171 nan 8.280 nan 0.000 0.576 64 C N 1.929 121.178 119.300 -0.085 0.000 2.817 64 C HA 0.493 4.954 4.460 0.003 0.000 0.385 64 C C -1.229 173.669 174.990 -0.153 0.000 1.050 64 C CA -0.791 58.099 59.018 -0.214 0.000 1.245 64 C CB -0.230 27.286 27.740 -0.373 0.000 1.706 64 C HN 0.646 nan 8.230 nan 0.000 0.488 65 F N 2.576 122.262 119.950 -0.440 0.000 2.741 65 F HA 0.758 5.286 4.527 0.003 0.000 0.313 65 F C -1.152 174.436 175.800 -0.354 0.000 1.153 65 F CA -0.872 56.709 58.000 -0.698 0.000 0.931 65 F CB 1.071 39.154 39.000 -1.529 0.000 1.335 65 F HN 0.388 nan 8.300 nan 0.000 0.460 66 Q N 1.617 121.374 119.800 -0.071 0.000 2.342 66 Q HA 0.694 5.035 4.340 0.003 0.000 0.267 66 Q C -1.871 174.245 176.000 0.193 0.000 1.038 66 Q CA -1.202 54.604 55.803 0.006 0.000 0.832 66 Q CB 3.139 31.903 28.738 0.043 0.000 1.323 66 Q HN 0.746 nan 8.270 nan 0.000 0.448 67 L N 0.789 122.129 121.223 0.196 0.000 2.362 67 L HA 0.555 4.896 4.340 0.003 0.000 0.275 67 L C -1.168 175.860 176.870 0.263 0.000 0.998 67 L CA 0.066 55.056 54.840 0.250 0.000 0.820 67 L CB 2.370 44.586 42.059 0.260 0.000 1.270 67 L HN 0.509 nan 8.230 nan 0.000 0.415 68 T N 4.364 119.026 114.554 0.180 0.000 2.770 68 T HA 0.570 4.922 4.350 0.003 0.000 0.283 68 T C -0.680 174.103 174.700 0.137 0.000 0.988 68 T CA -0.361 61.831 62.100 0.153 0.000 0.957 68 T CB 1.308 70.208 68.868 0.054 0.000 0.930 68 T HN 0.352 nan 8.240 nan 0.000 0.443 69 V N 4.043 124.083 119.914 0.209 0.000 2.394 69 V HA 0.442 4.564 4.120 0.003 0.000 0.282 69 V C 0.289 176.391 176.094 0.014 0.000 1.031 69 V CA -0.656 61.706 62.300 0.102 0.000 0.881 69 V CB 1.552 33.468 31.823 0.155 0.000 0.982 69 V HN 0.963 nan 8.190 nan 0.000 0.451 70 T N 6.996 121.530 114.554 -0.032 0.000 3.060 70 T HA 0.354 4.706 4.350 0.003 0.000 0.367 70 T C -2.597 172.090 174.700 -0.022 0.000 1.229 70 T CA -1.162 60.910 62.100 -0.048 0.000 1.104 70 T CB 1.136 69.973 68.868 -0.051 0.000 1.083 70 T HN 0.406 nan 8.240 nan 0.000 0.524 71 P HA 0.132 nan 4.420 nan 0.000 0.267 71 P C 0.248 177.589 177.300 0.068 0.000 1.200 71 P CA -0.182 62.945 63.100 0.045 0.000 0.772 71 P CB 0.573 32.342 31.700 0.114 0.000 0.855 72 D N 0.414 120.854 120.400 0.067 0.000 2.395 72 D HA 0.043 4.685 4.640 0.003 0.000 0.213 72 D C 0.162 176.507 176.300 0.075 0.000 1.110 72 D CA 0.056 54.092 54.000 0.061 0.000 0.835 72 D CB 0.048 40.874 40.800 0.044 0.000 0.965 72 D HN 0.584 nan 8.370 nan 0.000 0.505 73 E N -1.553 118.707 120.200 0.100 0.000 2.447 73 E HA 0.483 4.835 4.350 0.003 0.000 0.279 73 E C 0.097 176.774 176.600 0.128 0.000 1.053 73 E CA -1.006 55.452 56.400 0.096 0.000 0.840 73 E CB 1.032 30.778 29.700 0.076 0.000 1.409 73 E HN 0.119 nan 8.360 nan 0.000 0.461 74 G N -0.202 108.648 108.800 0.084 0.000 2.741 74 G HA2 -0.317 3.645 3.960 0.003 0.000 0.222 74 G HA3 -0.317 3.645 3.960 0.003 0.000 0.222 74 G C 0.034 175.003 174.900 0.115 0.000 1.364 74 G CA 0.114 45.238 45.100 0.040 0.000 0.866 74 G HN 0.504 nan 8.290 nan 0.000 0.555 75 Y N -0.422 119.926 120.300 0.080 0.000 2.315 75 Y HA 0.011 4.562 4.550 0.002 0.000 0.288 75 Y C 2.452 178.215 175.900 -0.229 0.000 1.154 75 Y CA 2.091 60.107 58.100 -0.140 0.000 1.229 75 Y CB -0.453 37.791 38.460 -0.360 0.000 0.980 75 Y HN 0.504 nan 8.280 nan 0.000 0.540 76 Y N -0.458 120.077 120.300 0.392 0.000 2.555 76 Y HA 0.195 4.746 4.550 0.001 0.000 0.259 76 Y C 0.987 177.087 175.900 0.332 0.000 1.179 76 Y CA -0.847 57.504 58.100 0.419 0.000 1.230 76 Y CB -0.387 38.339 38.460 0.444 0.000 1.146 76 Y HN -0.028 nan 8.280 nan 0.000 0.526 77 Q N 0.894 120.878 119.800 0.307 0.000 2.269 77 Q HA 0.190 4.532 4.340 0.003 0.000 0.300 77 Q C 1.269 177.363 176.000 0.156 0.000 1.070 77 Q CA 1.480 57.402 55.803 0.197 0.000 0.957 77 Q CB 0.231 29.052 28.738 0.138 0.000 1.131 77 Q HN 0.770 nan 8.270 nan 0.000 0.377 78 G N 2.677 111.538 108.800 0.102 0.000 2.299 78 G HA2 -0.280 3.681 3.960 0.003 0.000 0.237 78 G HA3 -0.280 3.681 3.960 0.003 0.000 0.237 78 G C 0.456 175.336 174.900 -0.033 0.000 1.027 78 G CA -0.132 44.988 45.100 0.034 0.000 0.619 78 G HN 1.020 nan 8.290 nan 0.000 0.513 79 G N 0.424 109.221 108.800 -0.004 0.000 2.647 79 G HA2 0.412 4.374 3.960 0.003 0.000 0.234 79 G HA3 0.412 4.374 3.960 0.003 0.000 0.234 79 G C -0.045 174.455 174.900 -0.667 0.000 1.252 79 G CA 0.512 45.390 45.100 -0.370 0.000 0.846 79 G HN 0.609 nan 8.290 nan 0.000 0.589 80 K N 0.199 120.075 120.400 -0.873 0.000 2.323 80 K HA 0.446 4.768 4.320 0.003 0.000 0.259 80 K C -1.444 174.637 176.600 -0.865 0.000 0.947 80 K CA -0.336 55.571 56.287 -0.633 0.000 0.819 80 K CB 1.899 34.212 32.500 -0.311 0.000 1.109 80 K HN 0.328 nan 8.250 nan 0.000 0.429 81 F N 1.832 121.722 119.950 -0.100 0.000 2.499 81 F HA 0.286 4.816 4.527 0.005 0.000 0.333 81 F C 0.067 175.771 175.800 -0.160 0.000 1.138 81 F CA -0.823 57.093 58.000 -0.140 0.000 0.945 81 F CB 1.738 40.675 39.000 -0.105 0.000 1.181 81 F HN 0.257 nan 8.300 nan 0.000 0.435 82 Q N 3.114 122.828 119.800 -0.144 0.000 2.243 82 Q HA 0.604 4.945 4.340 0.003 0.000 0.252 82 Q C -1.416 174.375 176.000 -0.348 0.000 0.909 82 Q CA -0.476 55.260 55.803 -0.111 0.000 0.922 82 Q CB 1.803 30.492 28.738 -0.082 0.000 1.215 82 Q HN 0.495 nan 8.270 nan 0.000 0.427 83 F N 0.562 120.521 119.950 0.014 0.000 2.540 83 F HA 0.308 4.835 4.527 -0.000 0.000 0.317 83 F C 0.017 175.746 175.800 -0.118 0.000 1.104 83 F CA -0.844 57.135 58.000 -0.036 0.000 0.913 83 F CB 1.953 40.939 39.000 -0.023 0.000 1.170 83 F HN 0.438 nan 8.300 nan 0.000 0.450 84 E N 1.385 121.591 120.200 0.010 0.000 2.151 84 E HA 0.496 4.848 4.350 0.003 0.000 0.275 84 E C -0.929 175.540 176.600 -0.218 0.000 0.936 84 E CA -0.507 55.810 56.400 -0.138 0.000 0.777 84 E CB 1.363 30.994 29.700 -0.116 0.000 1.108 84 E HN 0.655 nan 8.360 nan 0.000 0.401 85 T N 1.387 115.656 114.554 -0.475 0.000 2.841 85 T HA 0.423 4.775 4.350 0.003 0.000 0.283 85 T C -0.749 173.672 174.700 -0.464 0.000 1.000 85 T CA -0.857 60.943 62.100 -0.500 0.000 0.977 85 T CB 1.514 69.966 68.868 -0.694 0.000 0.979 85 T HN 0.493 nan 8.240 nan 0.000 0.446 86 E N 2.886 122.931 120.200 -0.258 0.000 2.224 86 E HA 0.520 4.872 4.350 0.003 0.000 0.265 86 E C -0.756 175.784 176.600 -0.099 0.000 0.878 86 E CA -1.145 55.167 56.400 -0.146 0.000 0.759 86 E CB 1.985 31.641 29.700 -0.073 0.000 1.164 86 E HN 0.759 nan 8.360 nan 0.000 0.414 87 V N 3.190 123.073 119.914 -0.051 0.000 2.364 87 V HA 0.570 4.692 4.120 0.003 0.000 0.272 87 V C -2.382 173.711 176.094 -0.002 0.000 1.036 87 V CA -1.893 60.349 62.300 -0.097 0.000 0.880 87 V CB 0.671 32.289 31.823 -0.342 0.000 0.991 87 V HN 0.567 nan 8.190 nan 0.000 0.460 88 P HA 0.190 nan 4.420 nan 0.000 0.270 88 P C 0.091 177.414 177.300 0.039 0.000 1.223 88 P CA -0.000 63.108 63.100 0.014 0.000 0.785 88 P CB 0.875 32.575 31.700 0.001 0.000 0.923 89 D N 1.302 121.701 120.400 -0.002 0.000 2.228 89 D HA -0.133 4.509 4.640 0.003 0.000 0.203 89 D C 1.202 177.530 176.300 0.047 0.000 0.988 89 D CA 1.523 55.522 54.000 -0.002 0.000 0.864 89 D CB -0.452 40.331 40.800 -0.027 0.000 0.928 89 D HN 0.443 nan 8.370 nan 0.000 0.469 90 A N 0.251 123.102 122.820 0.052 0.000 3.163 90 A HA 0.100 4.422 4.320 0.003 0.000 0.283 90 A C -0.232 177.408 177.584 0.094 0.000 1.412 90 A CA -0.520 51.551 52.037 0.058 0.000 1.053 90 A CB -0.962 18.056 19.000 0.029 0.000 1.082 90 A HN 0.123 nan 8.150 nan 0.000 0.639 91 Y N 2.121 122.432 120.300 0.018 0.000 2.425 91 Y HA 0.252 4.805 4.550 0.004 0.000 0.331 91 Y C 1.173 177.150 175.900 0.127 0.000 1.157 91 Y CA 0.548 58.671 58.100 0.038 0.000 1.372 91 Y CB 0.538 39.028 38.460 0.050 0.000 1.253 91 Y HN 0.731 nan 8.280 nan 0.000 0.536 92 N N 3.153 121.428 118.700 -0.709 0.000 2.955 92 N HA -0.232 4.510 4.740 0.003 0.000 0.199 92 N C -0.100 175.505 175.510 0.159 0.000 0.939 92 N CA 1.695 54.499 53.050 -0.409 0.000 1.028 92 N CB -1.252 36.835 38.487 -0.666 0.000 1.000 92 N HN 0.673 nan 8.380 nan 0.000 0.577 93 M N 0.439 120.090 119.600 0.084 0.000 2.486 93 M HA 0.341 4.823 4.480 0.003 0.000 0.264 93 M C 0.536 176.939 176.300 0.172 0.000 1.125 93 M CA 0.577 55.959 55.300 0.136 0.000 1.144 93 M CB 0.206 32.840 32.600 0.057 0.000 1.353 93 M HN 0.132 nan 8.290 nan 0.000 0.466 94 V N 2.533 122.458 119.914 0.018 0.000 2.656 94 V HA 0.399 4.520 4.120 0.003 0.000 0.307 94 V C -2.234 173.492 176.094 -0.612 0.000 1.051 94 V CA -1.675 60.522 62.300 -0.172 0.000 0.893 94 V CB 2.393 34.166 31.823 -0.082 0.000 0.999 94 V HN 0.055 nan 8.190 nan 0.000 0.426 95 P HA 0.272 nan 4.420 nan 0.000 0.272 95 P C -2.832 174.107 177.300 -0.602 0.000 1.230 95 P CA -1.721 60.450 63.100 -1.548 0.000 0.788 95 P CB -0.084 30.987 31.700 -1.048 0.000 0.949 96 P HA 0.078 nan 4.420 nan 0.000 0.269 96 P C -0.060 177.124 177.300 -0.193 0.000 1.209 96 P CA 0.354 63.322 63.100 -0.221 0.000 0.776 96 P CB 0.181 31.777 31.700 -0.174 0.000 0.876 97 K N 1.866 122.180 120.400 -0.144 0.000 2.339 97 K HA 0.305 4.627 4.320 0.003 0.000 0.286 97 K C -0.496 176.031 176.600 -0.121 0.000 1.050 97 K CA -0.276 55.943 56.287 -0.115 0.000 0.956 97 K CB 0.571 33.019 32.500 -0.087 0.000 0.990 97 K HN 0.215 nan 8.250 nan 0.000 0.475 98 V N 3.383 123.242 119.914 -0.092 0.000 2.531 98 V HA 0.342 4.464 4.120 0.003 0.000 0.301 98 V C -0.153 175.931 176.094 -0.017 0.000 1.034 98 V CA -0.946 61.311 62.300 -0.071 0.000 0.865 98 V CB 1.893 33.678 31.823 -0.064 0.000 0.995 98 V HN 0.650 nan 8.190 nan 0.000 0.424 99 K N 2.989 123.387 120.400 -0.002 0.000 2.259 99 K HA 0.664 4.986 4.320 0.003 0.000 0.252 99 K C -0.987 175.643 176.600 0.050 0.000 0.936 99 K CA -0.436 55.856 56.287 0.009 0.000 0.810 99 K CB 1.948 34.427 32.500 -0.034 0.000 1.143 99 K HN 0.795 nan 8.250 nan 0.000 0.427 100 C N 5.379 124.673 119.300 -0.009 0.000 2.350 100 C HA 0.457 4.918 4.460 0.003 0.000 0.348 100 C C 1.006 175.870 174.990 -0.210 0.000 1.260 100 C CA -0.636 58.240 59.018 -0.236 0.000 1.966 100 C CB -0.713 26.836 27.740 -0.318 0.000 2.380 100 C HN 0.985 nan 8.230 nan 0.000 0.535 101 L N 3.705 124.775 121.223 -0.256 0.000 2.616 101 L HA 0.199 4.541 4.340 0.003 0.000 0.229 101 L C 0.955 177.749 176.870 -0.127 0.000 1.110 101 L CA 0.392 55.141 54.840 -0.152 0.000 0.884 101 L CB -0.181 41.807 42.059 -0.119 0.000 1.115 101 L HN 0.677 nan 8.230 nan 0.000 0.481 102 T N 1.231 115.703 114.554 -0.136 0.000 2.743 102 T HA 0.155 4.507 4.350 0.003 0.000 0.292 102 T C 0.081 174.806 174.700 0.043 0.000 0.972 102 T CA -0.449 61.643 62.100 -0.014 0.000 0.967 102 T CB 1.370 70.290 68.868 0.086 0.000 0.926 102 T HN 0.015 nan 8.240 nan 0.000 0.459 103 K N 3.906 124.291 120.400 -0.027 0.000 2.484 103 K HA 0.333 4.654 4.320 0.003 0.000 0.280 103 K C -0.616 176.140 176.600 0.259 0.000 1.013 103 K CA 0.120 56.370 56.287 -0.062 0.000 1.029 103 K CB 0.328 32.493 32.500 -0.558 0.000 0.902 103 K HN 0.625 nan 8.250 nan 0.000 0.481 104 I N 3.611 124.442 120.570 0.435 0.000 2.918 104 I HA 0.222 4.394 4.170 0.003 0.000 0.301 104 I C -1.730 174.788 176.117 0.668 0.000 1.312 104 I CA -0.882 60.792 61.300 0.624 0.000 1.007 104 I CB 1.573 39.780 38.000 0.346 0.000 1.281 104 I HN 0.802 nan 8.210 nan 0.000 0.440 105 W N 7.549 129.017 121.300 0.280 0.000 2.295 105 W HA 0.440 5.101 4.660 0.002 0.000 0.333 105 W C -1.541 175.142 176.519 0.273 0.000 0.990 105 W CA -0.389 56.990 57.345 0.055 0.000 1.453 105 W CB 0.603 29.819 29.460 -0.406 0.000 1.263 105 W HN 0.603 nan 8.180 nan 0.000 0.380 106 H N 5.908 124.915 119.070 -0.104 0.000 3.029 106 H HA 0.208 4.766 4.556 0.003 0.000 0.358 106 H C -1.810 173.379 175.328 -0.233 0.000 1.129 106 H CA -1.335 54.668 56.048 -0.076 0.000 1.230 106 H CB 2.900 32.531 29.762 -0.218 0.000 1.827 106 H HN 0.007 nan 8.280 nan 0.000 0.530 107 P HA -0.051 nan 4.420 nan 0.000 0.223 107 P C -0.200 177.034 177.300 -0.111 0.000 1.151 107 P CA 1.120 64.066 63.100 -0.256 0.000 0.787 107 P CB 0.494 31.862 31.700 -0.553 0.000 0.788 108 N N -1.113 117.653 118.700 0.110 0.000 2.197 108 N HA 0.221 4.963 4.740 0.003 0.000 0.201 108 N C 0.189 175.638 175.510 -0.102 0.000 1.148 108 N CA -0.093 52.951 53.050 -0.009 0.000 0.883 108 N CB 0.509 38.963 38.487 -0.054 0.000 1.012 108 N HN 0.112 nan 8.380 nan 0.000 0.507 109 I N 1.146 121.639 120.570 -0.128 0.000 2.447 109 I HA 0.205 4.377 4.170 0.003 0.000 0.287 109 I C 0.095 176.166 176.117 -0.077 0.000 1.023 109 I CA -0.909 60.268 61.300 -0.204 0.000 1.083 109 I CB 1.805 39.535 38.000 -0.449 0.000 1.245 109 I HN 0.002 nan 8.210 nan 0.000 0.434 110 T N 0.431 114.960 114.554 -0.043 0.000 2.849 110 T HA 0.240 4.592 4.350 0.003 0.000 0.284 110 T C 0.925 175.656 174.700 0.051 0.000 1.004 110 T CA -0.484 61.619 62.100 0.005 0.000 1.021 110 T CB 1.341 70.213 68.868 0.006 0.000 1.013 110 T HN 0.632 nan 8.240 nan 0.000 0.527 111 E N 0.479 120.753 120.200 0.123 0.000 2.130 111 E HA -0.151 4.201 4.350 0.003 0.000 0.196 111 E C 2.048 178.677 176.600 0.049 0.000 0.998 111 E CA 1.780 58.278 56.400 0.164 0.000 0.806 111 E CB -0.299 29.551 29.700 0.250 0.000 0.738 111 E HN 0.930 nan 8.360 nan 0.000 0.459 112 T N -3.383 111.187 114.554 0.027 0.000 3.129 112 T HA 0.271 4.623 4.350 0.003 0.000 0.251 112 T C 1.332 176.016 174.700 -0.026 0.000 1.117 112 T CA 0.367 62.461 62.100 -0.011 0.000 1.034 112 T CB 0.756 69.621 68.868 -0.005 0.000 0.968 112 T HN 0.274 nan 8.240 nan 0.000 0.526 113 G N 0.724 109.509 108.800 -0.025 0.000 2.144 113 G HA2 -0.181 3.781 3.960 0.003 0.000 0.218 113 G HA3 -0.181 3.781 3.960 0.003 0.000 0.218 113 G C -0.255 174.625 174.900 -0.033 0.000 0.988 113 G CA -0.078 44.995 45.100 -0.046 0.000 0.659 113 G HN 0.726 nan 8.290 nan 0.000 0.522 114 E N 0.133 120.318 120.200 -0.026 0.000 2.319 114 E HA 0.719 5.071 4.350 0.003 0.000 0.268 114 E C 0.232 176.812 176.600 -0.033 0.000 1.050 114 E CA -0.573 55.813 56.400 -0.023 0.000 0.878 114 E CB 0.585 30.272 29.700 -0.020 0.000 1.066 114 E HN 0.341 nan 8.360 nan 0.000 0.406 115 I N 2.430 122.982 120.570 -0.030 0.000 2.474 115 I HA 0.263 4.435 4.170 0.003 0.000 0.294 115 I C -0.719 175.367 176.117 -0.052 0.000 1.005 115 I CA -0.900 60.372 61.300 -0.048 0.000 1.113 115 I CB 1.865 39.852 38.000 -0.021 0.000 1.289 115 I HN 0.475 nan 8.210 nan 0.000 0.436 116 C N 7.826 127.084 119.300 -0.071 0.000 2.146 116 C HA 0.636 5.098 4.460 0.003 0.000 0.338 116 C C -0.692 174.260 174.990 -0.063 0.000 1.074 116 C CA -0.395 58.589 59.018 -0.057 0.000 1.527 116 C CB -1.042 26.664 27.740 -0.057 0.000 1.915 116 C HN 0.588 nan 8.230 nan 0.000 0.453 117 L N 5.819 127.017 121.223 -0.043 0.000 2.372 117 L HA 0.418 4.760 4.340 0.003 0.000 0.273 117 L C 1.329 178.204 176.870 0.008 0.000 0.989 117 L CA 0.420 55.242 54.840 -0.030 0.000 0.841 117 L CB 1.711 43.748 42.059 -0.037 0.000 1.225 117 L HN 0.741 nan 8.230 nan 0.000 0.414 118 S N 4.326 120.035 115.700 0.014 0.000 2.382 118 S HA -0.216 4.256 4.470 0.003 0.000 0.228 118 S C 1.758 176.402 174.600 0.073 0.000 1.027 118 S CA 1.404 59.623 58.200 0.033 0.000 0.991 118 S CB -0.724 62.489 63.200 0.021 0.000 0.823 118 S HN 0.736 nan 8.310 nan 0.000 0.469 119 L N 0.152 121.429 121.223 0.090 0.000 2.351 119 L HA 0.079 4.421 4.340 0.003 0.000 0.220 119 L C 1.694 178.731 176.870 0.279 0.000 1.127 119 L CA 1.350 56.289 54.840 0.165 0.000 0.786 119 L CB -0.236 41.915 42.059 0.152 0.000 0.914 119 L HN 0.330 nan 8.230 nan 0.000 0.443 120 L N -0.573 120.748 121.223 0.163 0.000 2.607 120 L HA 0.189 4.531 4.340 0.003 0.000 0.228 120 L C 1.296 178.208 176.870 0.070 0.000 1.123 120 L CA -0.269 54.635 54.840 0.106 0.000 0.890 120 L CB -0.037 42.035 42.059 0.022 0.000 1.103 120 L HN 0.218 nan 8.230 nan 0.000 0.468 121 R N 0.101 120.660 120.500 0.099 0.000 2.531 121 R HA 0.296 4.638 4.340 0.003 0.000 0.260 121 R C -0.397 175.977 176.300 0.124 0.000 1.144 121 R CA -0.639 55.506 56.100 0.075 0.000 1.171 121 R CB 0.461 30.794 30.300 0.056 0.000 1.199 121 R HN -0.125 nan 8.270 nan 0.000 0.594 122 E N 0.797 121.051 120.200 0.089 0.000 2.055 122 E HA 0.159 4.510 4.350 0.003 0.000 0.274 122 E C -0.460 176.188 176.600 0.080 0.000 0.949 122 E CA 0.055 56.519 56.400 0.107 0.000 0.775 122 E CB 0.699 30.442 29.700 0.073 0.000 1.097 122 E HN 0.639 nan 8.360 nan 0.000 0.404 123 H N 2.033 121.155 119.070 0.087 0.000 3.217 123 H HA 0.381 4.938 4.556 0.003 0.000 0.272 123 H C 0.998 176.346 175.328 0.033 0.000 0.929 123 H CA 0.457 56.536 56.048 0.050 0.000 1.425 123 H CB -0.275 29.507 29.762 0.034 0.000 1.505 123 H HN 0.749 nan 8.280 nan 0.000 0.542 124 S N 2.040 117.755 115.700 0.025 0.000 3.145 124 S HA 0.477 4.949 4.470 0.003 0.000 0.174 124 S C 2.819 177.425 174.600 0.010 0.000 0.981 124 S CA 1.363 59.573 58.200 0.017 0.000 1.620 124 S CB -0.831 62.379 63.200 0.015 0.000 0.569 124 S HN 1.615 nan 8.310 nan 0.000 0.523 125 I N 1.297 121.872 120.570 0.008 0.000 2.202 125 I HA 0.223 4.395 4.170 0.003 0.000 0.242 125 I C 1.762 177.881 176.117 0.003 0.000 1.091 125 I CA 2.061 63.364 61.300 0.004 0.000 1.368 125 I CB -2.289 35.713 38.000 0.004 0.000 1.058 125 I HN 0.688 nan 8.210 nan 0.000 0.410 126 D N 1.435 121.839 120.400 0.006 0.000 2.482 126 D HA 0.426 5.068 4.640 0.003 0.000 0.244 126 D C 1.424 177.728 176.300 0.007 0.000 1.242 126 D CA 0.204 54.207 54.000 0.006 0.000 1.097 126 D CB -0.928 39.877 40.800 0.009 0.000 1.109 126 D HN 0.993 nan 8.370 nan 0.000 0.510 127 G N 0.807 109.606 108.800 -0.001 0.000 2.894 127 G HA2 0.029 3.991 3.960 0.003 0.000 0.203 127 G HA3 0.029 3.991 3.960 0.003 0.000 0.203 127 G C 1.502 176.396 174.900 -0.010 0.000 1.173 127 G CA 1.237 46.332 45.100 -0.007 0.000 0.854 127 G HN 0.731 nan 8.290 nan 0.000 0.510 128 T N -2.927 111.628 114.554 0.001 0.000 3.107 128 T HA 0.395 4.747 4.350 0.003 0.000 0.249 128 T C 1.438 176.154 174.700 0.026 0.000 1.096 128 T CA 0.185 62.287 62.100 0.004 0.000 1.012 128 T CB 0.787 69.658 68.868 0.006 0.000 0.977 128 T HN 0.192 nan 8.240 nan 0.000 0.527 129 G N 0.205 109.029 108.800 0.041 0.000 2.489 129 G HA2 0.341 4.303 3.960 0.003 0.000 0.271 129 G HA3 0.341 4.303 3.960 0.003 0.000 0.271 129 G C -0.476 174.503 174.900 0.133 0.000 1.427 129 G CA -1.083 44.074 45.100 0.095 0.000 1.057 129 G HN 0.466 nan 8.290 nan 0.000 0.532 130 W N 0.271 121.571 121.300 0.001 0.000 2.137 130 W HA 0.477 5.138 4.660 0.001 0.000 0.344 130 W C -0.192 176.320 176.519 -0.012 0.000 1.286 130 W CA 0.109 57.455 57.345 0.002 0.000 1.240 130 W CB 0.685 30.150 29.460 0.008 0.000 1.141 130 W HN 0.579 nan 8.180 nan 0.000 0.579 131 A N 5.981 128.205 122.820 -0.995 0.000 2.574 131 A HA 0.445 4.767 4.320 0.003 0.000 0.297 131 A C -2.178 174.826 177.584 -0.967 0.000 1.062 131 A CA -1.147 50.475 52.037 -0.691 0.000 0.686 131 A CB 1.612 20.373 19.000 -0.398 0.000 1.285 131 A HN 0.326 nan 8.150 nan 0.000 0.403 132 P HA -0.156 nan 4.420 nan 0.000 0.218 132 P C 1.507 178.621 177.300 -0.310 0.000 1.146 132 P CA 2.331 65.257 63.100 -0.291 0.000 0.813 132 P CB -0.022 31.596 31.700 -0.138 0.000 0.778 133 T N -4.108 110.251 114.554 -0.325 0.000 3.113 133 T HA 0.020 4.372 4.350 0.003 0.000 0.263 133 T C 0.913 175.442 174.700 -0.285 0.000 1.143 133 T CA 0.163 62.118 62.100 -0.242 0.000 1.090 133 T CB -0.429 68.324 68.868 -0.192 0.000 0.922 133 T HN -0.058 nan 8.240 nan 0.000 0.521 134 R N 2.668 122.853 120.500 -0.526 0.000 2.410 134 R HA 0.496 4.838 4.340 0.003 0.000 0.288 134 R C 0.584 176.795 176.300 -0.148 0.000 1.051 134 R CA -0.079 55.722 56.100 -0.498 0.000 1.021 134 R CB 1.063 30.727 30.300 -1.059 0.000 1.032 134 R HN 0.563 nan 8.270 nan 0.000 0.481 135 T N -2.180 112.434 114.554 0.099 0.000 2.905 135 T HA 0.372 4.724 4.350 0.003 0.000 0.283 135 T C 1.635 176.565 174.700 0.383 0.000 1.031 135 T CA -0.961 61.313 62.100 0.291 0.000 1.002 135 T CB 0.888 69.863 68.868 0.178 0.000 1.200 135 T HN 0.395 nan 8.240 nan 0.000 0.560 136 L N 0.430 121.867 121.223 0.356 0.000 2.079 136 L HA -0.062 4.280 4.340 0.003 0.000 0.210 136 L C 2.999 180.017 176.870 0.247 0.000 1.081 136 L CA 1.582 56.598 54.840 0.294 0.000 0.752 136 L CB -0.581 41.594 42.059 0.193 0.000 0.896 136 L HN 0.825 nan 8.230 nan 0.000 0.433 137 K N 0.397 120.927 120.400 0.216 0.000 2.074 137 K HA -0.249 4.073 4.320 0.003 0.000 0.209 137 K C 1.563 178.366 176.600 0.339 0.000 1.048 137 K CA 2.156 58.599 56.287 0.260 0.000 0.926 137 K CB -0.061 32.564 32.500 0.209 0.000 0.713 137 K HN 0.275 nan 8.250 nan 0.000 0.444 138 D N 0.299 120.848 120.400 0.248 0.000 2.117 138 D HA -0.144 4.498 4.640 0.003 0.000 0.197 138 D C 1.978 178.435 176.300 0.261 0.000 0.987 138 D CA 1.179 55.310 54.000 0.219 0.000 0.829 138 D CB -0.292 40.590 40.800 0.136 0.000 0.961 138 D HN 0.053 nan 8.370 nan 0.000 0.460 139 V N 0.572 120.652 119.914 0.277 0.000 2.295 139 V HA -0.215 3.907 4.120 0.003 0.000 0.246 139 V C 2.613 178.789 176.094 0.136 0.000 1.049 139 V CA 1.121 63.554 62.300 0.221 0.000 1.024 139 V CB -0.586 31.378 31.823 0.236 0.000 0.648 139 V HN 0.076 nan 8.190 nan 0.000 0.447 140 V N -1.439 118.567 119.914 0.154 0.000 2.295 140 V HA -0.267 3.855 4.120 0.003 0.000 0.246 140 V C 2.135 178.220 176.094 -0.015 0.000 1.049 140 V CA 2.163 64.486 62.300 0.038 0.000 1.024 140 V CB -0.800 31.037 31.823 0.024 0.000 0.648 140 V HN 0.630 nan 8.190 nan 0.000 0.447 141 W N 0.666 121.982 121.300 0.027 0.000 2.374 141 W HA -0.030 4.635 4.660 0.007 0.000 0.288 141 W C 2.496 179.019 176.519 0.006 0.000 1.218 141 W CA 1.490 58.848 57.345 0.022 0.000 1.245 141 W CB -0.925 28.551 29.460 0.026 0.000 1.126 141 W HN 0.290 nan 8.180 nan 0.000 0.545 142 G N 0.223 109.142 108.800 0.198 0.000 2.433 142 G HA2 -0.240 3.722 3.960 0.003 0.000 0.216 142 G HA3 -0.240 3.722 3.960 0.003 0.000 0.216 142 G C 1.457 176.343 174.900 -0.024 0.000 1.186 142 G CA 1.130 46.282 45.100 0.086 0.000 0.779 142 G HN 0.185 nan 8.290 nan 0.000 0.543 143 L N 0.589 121.745 121.223 -0.112 0.000 2.046 143 L HA -0.122 4.220 4.340 0.003 0.000 0.208 143 L C 2.721 179.504 176.870 -0.145 0.000 1.077 143 L CA 1.243 55.907 54.840 -0.294 0.000 0.747 143 L CB -0.542 41.149 42.059 -0.614 0.000 0.896 143 L HN 0.310 nan 8.230 nan 0.000 0.432 144 N N -0.018 118.647 118.700 -0.060 0.000 2.104 144 N HA -0.195 4.547 4.740 0.003 0.000 0.190 144 N C 1.791 177.397 175.510 0.160 0.000 1.024 144 N CA 1.711 54.795 53.050 0.058 0.000 0.853 144 N CB 0.110 38.523 38.487 -0.124 0.000 1.008 144 N HN 0.215 nan 8.380 nan 0.000 0.424 145 S N 0.848 116.603 115.700 0.090 0.000 2.474 145 S HA 0.049 4.520 4.470 0.003 0.000 0.235 145 S C 1.856 176.459 174.600 0.005 0.000 0.997 145 S CA 0.182 58.434 58.200 0.087 0.000 0.949 145 S CB -0.075 63.178 63.200 0.089 0.000 0.766 145 S HN 0.333 nan 8.310 nan 0.000 0.517 146 L N -0.176 120.964 121.223 -0.139 0.000 2.353 146 L HA -0.071 4.271 4.340 0.003 0.000 0.220 146 L C 1.145 177.748 176.870 -0.445 0.000 1.133 146 L CA 1.068 55.682 54.840 -0.377 0.000 0.798 146 L CB -0.376 41.273 42.059 -0.684 0.000 0.922 146 L HN 0.354 nan 8.230 nan 0.000 0.445 147 F N -1.945 118.007 119.950 0.003 0.000 2.721 147 F HA 0.040 4.572 4.527 0.009 0.000 0.301 147 F C 1.935 177.805 175.800 0.117 0.000 1.096 147 F CA 0.455 58.498 58.000 0.071 0.000 1.308 147 F CB -0.074 38.943 39.000 0.029 0.000 1.086 147 F HN 0.060 nan 8.300 nan 0.000 0.587 148 T N -3.113 111.558 114.554 0.196 0.000 2.995 148 T HA 0.009 4.361 4.350 0.003 0.000 0.170 148 T C 1.525 176.264 174.700 0.064 0.000 0.844 148 T CA 0.421 62.599 62.100 0.131 0.000 1.137 148 T CB -0.731 68.218 68.868 0.135 0.000 2.193 148 T HN 0.124 nan 8.240 nan 0.000 0.384 149 D N 1.077 121.515 120.400 0.062 0.000 2.277 149 D HA -0.014 4.627 4.640 0.003 0.000 0.208 149 D C 1.614 177.922 176.300 0.013 0.000 0.962 149 D CA 0.602 54.626 54.000 0.039 0.000 0.865 149 D CB -0.104 40.727 40.800 0.052 0.000 0.939 149 D HN 0.399 nan 8.370 nan 0.000 0.510 150 L N 0.700 121.923 121.223 -0.000 0.000 2.741 150 L HA 0.240 4.582 4.340 0.003 0.000 0.237 150 L C 0.368 177.189 176.870 -0.083 0.000 1.178 150 L CA -0.499 54.320 54.840 -0.035 0.000 0.973 150 L CB 0.254 42.293 42.059 -0.033 0.000 1.255 150 L HN -0.004 nan 8.230 nan 0.000 0.498 151 L N 2.471 123.639 121.223 -0.090 0.000 2.342 151 L HA 0.301 4.643 4.340 0.003 0.000 0.285 151 L C -0.116 176.592 176.870 -0.271 0.000 1.095 151 L CA 0.239 54.961 54.840 -0.197 0.000 0.843 151 L CB 0.081 42.049 42.059 -0.151 0.000 1.201 151 L HN 0.185 nan 8.230 nan 0.000 0.445 152 N N 3.652 122.140 118.700 -0.354 0.000 2.260 152 N HA 0.223 4.964 4.740 0.003 0.000 0.293 152 N C -0.510 174.770 175.510 -0.385 0.000 1.058 152 N CA -0.680 52.201 53.050 -0.281 0.000 0.824 152 N CB 0.918 39.349 38.487 -0.092 0.000 1.551 152 N HN 0.400 nan 8.380 nan 0.000 0.475 153 F N -0.226 119.685 119.950 -0.065 0.000 2.765 153 F HA 0.255 4.784 4.527 0.003 0.000 0.302 153 F C -0.097 175.681 175.800 -0.037 0.000 1.111 153 F CA -0.255 57.706 58.000 -0.065 0.000 1.359 153 F CB 0.298 39.270 39.000 -0.045 0.000 1.097 153 F HN 0.231 nan 8.300 nan 0.000 0.577 154 D N 1.004 121.465 120.400 0.100 0.000 2.280 154 D HA 0.045 4.687 4.640 0.003 0.000 0.243 154 D C 0.307 176.616 176.300 0.016 0.000 1.129 154 D CA -0.008 54.027 54.000 0.057 0.000 0.848 154 D CB 0.561 41.389 40.800 0.047 0.000 1.107 154 D HN 0.068 nan 8.370 nan 0.000 0.471 155 D N 1.357 121.767 120.400 0.016 0.000 2.705 155 D HA -0.113 4.529 4.640 0.003 0.000 0.240 155 D C -2.102 174.188 176.300 -0.017 0.000 1.137 155 D CA -0.141 53.859 54.000 0.001 0.000 0.677 155 D CB 0.032 40.831 40.800 -0.002 0.000 1.049 155 D HN 0.261 nan 8.370 nan 0.000 0.427 156 P HA 0.097 nan 4.420 nan 0.000 0.277 156 P C 0.803 178.080 177.300 -0.038 0.000 1.271 156 P CA -0.656 62.414 63.100 -0.050 0.000 0.795 156 P CB 0.909 32.580 31.700 -0.049 0.000 1.101 157 L N -0.146 121.047 121.223 -0.051 0.000 2.316 157 L HA 0.285 4.627 4.340 0.003 0.000 0.207 157 L C 0.603 177.450 176.870 -0.038 0.000 1.070 157 L CA 1.124 55.941 54.840 -0.038 0.000 0.820 157 L CB -0.784 41.250 42.059 -0.041 0.000 0.992 157 L HN 0.301 nan 8.230 nan 0.000 0.466 158 N N 0.329 118.991 118.700 -0.064 0.000 2.645 158 N HA 0.120 4.862 4.740 0.003 0.000 0.233 158 N C 0.830 176.292 175.510 -0.080 0.000 1.058 158 N CA 0.077 53.074 53.050 -0.090 0.000 0.942 158 N CB 0.356 38.736 38.487 -0.178 0.000 1.210 158 N HN 0.158 nan 8.380 nan 0.000 0.512 159 I N 1.698 122.254 120.570 -0.023 0.000 2.394 159 I HA -0.153 4.019 4.170 0.003 0.000 0.251 159 I C 2.203 178.341 176.117 0.036 0.000 1.136 159 I CA 0.877 62.184 61.300 0.012 0.000 1.425 159 I CB -0.065 37.951 38.000 0.027 0.000 1.079 159 I HN 0.585 nan 8.210 nan 0.000 0.425 160 E N 0.877 121.102 120.200 0.042 0.000 2.077 160 E HA -0.258 4.094 4.350 0.003 0.000 0.193 160 E C 2.346 179.046 176.600 0.167 0.000 0.989 160 E CA 1.308 57.795 56.400 0.144 0.000 0.800 160 E CB -0.044 29.813 29.700 0.262 0.000 0.746 160 E HN 0.535 nan 8.360 nan 0.000 0.452 161 A N 1.098 123.800 122.820 -0.198 0.000 1.898 161 A HA -0.065 4.257 4.320 0.003 0.000 0.216 161 A C 2.359 180.018 177.584 0.125 0.000 1.181 161 A CA 1.631 53.478 52.037 -0.317 0.000 0.620 161 A CB -0.625 17.817 19.000 -0.931 0.000 0.819 161 A HN 0.362 nan 8.150 nan 0.000 0.442 162 A N -0.218 122.669 122.820 0.111 0.000 1.908 162 A HA -0.205 4.116 4.320 0.003 0.000 0.218 162 A C 1.928 179.562 177.584 0.084 0.000 1.181 162 A CA 1.780 53.941 52.037 0.207 0.000 0.627 162 A CB -0.599 18.529 19.000 0.214 0.000 0.818 162 A HN 0.629 nan 8.150 nan 0.000 0.445 163 E N -1.469 118.800 120.200 0.115 0.000 2.058 163 E HA -0.253 4.099 4.350 0.003 0.000 0.194 163 E C 1.966 178.670 176.600 0.173 0.000 0.997 163 E CA 1.340 57.808 56.400 0.113 0.000 0.801 163 E CB -0.328 29.448 29.700 0.127 0.000 0.746 163 E HN 0.885 nan 8.360 nan 0.000 0.450 164 H N -0.448 118.733 119.070 0.186 0.000 2.321 164 H HA -0.173 4.385 4.556 0.003 0.000 0.300 164 H C 2.396 177.801 175.328 0.129 0.000 1.087 164 H CA 1.542 57.762 56.048 0.288 0.000 1.319 164 H CB 0.024 30.197 29.762 0.685 0.000 1.379 164 H HN 0.266 nan 8.280 nan 0.000 0.501 165 H N 0.008 118.901 119.070 -0.294 0.000 2.387 165 H HA -0.136 4.422 4.556 0.004 0.000 0.299 165 H C 2.357 177.372 175.328 -0.521 0.000 1.090 165 H CA 1.201 56.706 56.048 -0.905 0.000 1.332 165 H CB 0.166 28.887 29.762 -1.736 0.000 1.386 165 H HN 0.336 nan 8.280 nan 0.000 0.516 166 L N 0.860 121.850 121.223 -0.387 0.000 1.994 166 L HA -0.135 4.207 4.340 0.003 0.000 0.208 166 L C 2.712 179.458 176.870 -0.207 0.000 1.071 166 L CA 1.486 56.138 54.840 -0.313 0.000 0.745 166 L CB -0.314 41.655 42.059 -0.150 0.000 0.892 166 L HN 0.059 nan 8.230 nan 0.000 0.431 167 R N -0.662 119.788 120.500 -0.082 0.000 2.073 167 R HA 0.018 4.360 4.340 0.003 0.000 0.229 167 R C 0.049 176.330 176.300 -0.031 0.000 1.120 167 R CA 1.148 57.234 56.100 -0.023 0.000 0.967 167 R CB -0.128 30.205 30.300 0.056 0.000 0.862 167 R HN 0.221 nan 8.270 nan 0.000 0.436 168 D N -0.906 119.482 120.400 -0.020 0.000 2.381 168 D HA 0.133 4.775 4.640 0.003 0.000 0.245 168 D C -0.211 176.035 176.300 -0.090 0.000 1.297 168 D CA -0.125 53.860 54.000 -0.024 0.000 0.931 168 D CB 0.542 41.385 40.800 0.071 0.000 1.334 168 D HN -0.121 nan 8.370 nan 0.000 0.535 169 K N 1.001 121.297 120.400 -0.172 0.000 2.074 169 K HA -0.193 4.129 4.320 0.003 0.000 0.209 169 K C 1.570 178.153 176.600 -0.028 0.000 1.048 169 K CA 1.102 57.291 56.287 -0.163 0.000 0.926 169 K CB 0.368 32.737 32.500 -0.218 0.000 0.713 169 K HN 0.419 nan 8.250 nan 0.000 0.444 170 E N 1.145 121.326 120.200 -0.031 0.000 2.077 170 E HA -0.238 4.114 4.350 0.003 0.000 0.193 170 E C 1.721 178.311 176.600 -0.016 0.000 0.989 170 E CA 1.614 58.006 56.400 -0.013 0.000 0.800 170 E CB 0.016 29.712 29.700 -0.006 0.000 0.746 170 E HN 0.221 nan 8.360 nan 0.000 0.452 171 D N -0.725 119.676 120.400 0.001 0.000 2.183 171 D HA -0.160 4.482 4.640 0.003 0.000 0.203 171 D C 1.744 178.009 176.300 -0.059 0.000 0.969 171 D CA 0.676 54.698 54.000 0.038 0.000 0.842 171 D CB -0.219 40.681 40.800 0.166 0.000 0.957 171 D HN 0.222 nan 8.370 nan 0.000 0.484 172 F N 1.385 121.058 119.950 -0.461 0.000 2.095 172 F HA -0.117 4.412 4.527 0.003 0.000 0.298 172 F C 2.197 177.837 175.800 -0.266 0.000 1.104 172 F CA 1.570 59.193 58.000 -0.628 0.000 1.232 172 F CB -0.140 38.558 39.000 -0.504 0.000 0.987 172 F HN -0.152 nan 8.300 nan 0.000 0.475 173 R N 0.266 120.634 120.500 -0.220 0.000 2.091 173 R HA -0.178 4.164 4.340 0.003 0.000 0.238 173 R C 1.958 178.116 176.300 -0.236 0.000 1.136 173 R CA 1.480 57.394 56.100 -0.309 0.000 0.959 173 R CB -0.780 29.419 30.300 -0.169 0.000 0.856 173 R HN 0.398 nan 8.270 nan 0.000 0.437 174 N N 1.030 119.642 118.700 -0.147 0.000 2.166 174 N HA -0.176 4.566 4.740 0.003 0.000 0.186 174 N C 1.669 177.110 175.510 -0.114 0.000 1.019 174 N CA 1.138 54.132 53.050 -0.093 0.000 0.856 174 N CB -0.108 38.352 38.487 -0.045 0.000 0.993 174 N HN 0.239 nan 8.380 nan 0.000 0.426 175 K N 1.088 121.377 120.400 -0.185 0.000 2.025 175 K HA -0.025 4.297 4.320 0.003 0.000 0.207 175 K C 1.941 178.356 176.600 -0.309 0.000 1.049 175 K CA 0.722 56.834 56.287 -0.293 0.000 0.933 175 K CB -0.068 32.153 32.500 -0.465 0.000 0.714 175 K HN -0.153 nan 8.250 nan 0.000 0.438 176 V N 1.928 121.638 119.914 -0.340 0.000 2.282 176 V HA -0.293 3.828 4.120 0.003 0.000 0.249 176 V C 1.652 177.760 176.094 0.023 0.000 1.057 176 V CA 2.293 64.488 62.300 -0.176 0.000 1.032 176 V CB -0.539 31.022 31.823 -0.436 0.000 0.645 176 V HN 0.425 nan 8.190 nan 0.000 0.447 177 D N -0.493 119.884 120.400 -0.038 0.000 2.144 177 D HA -0.160 4.482 4.640 0.003 0.000 0.200 177 D C 1.924 178.259 176.300 0.059 0.000 0.978 177 D CA 1.520 55.534 54.000 0.023 0.000 0.833 177 D CB -0.351 40.441 40.800 -0.013 0.000 0.961 177 D HN 0.551 nan 8.370 nan 0.000 0.470 178 D N -1.023 119.413 120.400 0.060 0.000 2.117 178 D HA -0.190 4.452 4.640 0.003 0.000 0.198 178 D C 1.720 178.117 176.300 0.162 0.000 0.982 178 D CA 0.954 55.004 54.000 0.082 0.000 0.828 178 D CB -0.059 40.793 40.800 0.085 0.000 0.967 178 D HN 0.115 nan 8.370 nan 0.000 0.464 179 Y N 0.441 120.772 120.300 0.051 0.000 2.200 179 Y HA -0.007 4.544 4.550 0.002 0.000 0.290 179 Y C 2.327 178.331 175.900 0.173 0.000 1.137 179 Y CA 0.541 58.763 58.100 0.203 0.000 1.163 179 Y CB -0.572 38.108 38.460 0.366 0.000 0.988 179 Y HN 0.084 nan 8.280 nan 0.000 0.518 180 I N -0.143 120.626 120.570 0.331 0.000 2.179 180 I HA -0.339 3.832 4.170 0.003 0.000 0.242 180 I C 2.528 178.660 176.117 0.026 0.000 1.088 180 I CA 1.588 63.007 61.300 0.199 0.000 1.357 180 I CB -0.321 37.804 38.000 0.209 0.000 1.051 180 I HN 0.073 nan 8.210 nan 0.000 0.409 181 K N 0.667 121.062 120.400 -0.008 0.000 2.209 181 K HA -0.145 4.177 4.320 0.003 0.000 0.204 181 K C 2.213 178.705 176.600 -0.180 0.000 1.048 181 K CA 1.256 57.496 56.287 -0.078 0.000 0.940 181 K CB 0.104 32.568 32.500 -0.060 0.000 0.729 181 K HN 0.272 nan 8.250 nan 0.000 0.451 182 R N -1.509 118.788 120.500 -0.340 0.000 2.128 182 R HA -0.003 4.339 4.340 0.003 0.000 0.211 182 R C 1.173 177.083 176.300 -0.650 0.000 1.067 182 R CA 1.062 56.754 56.100 -0.679 0.000 1.010 182 R CB 0.205 29.731 30.300 -1.289 0.000 0.922 182 R HN 0.265 nan 8.270 nan 0.000 0.457 183 Y N -2.189 118.081 120.300 -0.051 0.000 2.471 183 Y HA 0.445 4.996 4.550 0.002 0.000 0.249 183 Y C 0.949 176.803 175.900 -0.076 0.000 1.116 183 Y CA -0.291 57.770 58.100 -0.064 0.000 1.240 183 Y CB 1.149 39.566 38.460 -0.071 0.000 1.251 183 Y HN -0.039 nan 8.280 nan 0.000 0.527 184 A N 0.048 122.866 122.820 -0.003 0.000 2.610 184 A HA 0.538 4.860 4.320 0.003 0.000 0.290 184 A C 0.108 177.571 177.584 -0.201 0.000 1.001 184 A CA -0.239 51.701 52.037 -0.161 0.000 1.004 184 A CB 0.070 18.888 19.000 -0.303 0.000 1.220 184 A HN 0.132 nan 8.150 nan 0.000 0.507 185 R N 0.000 120.424 120.500 -0.127 0.000 2.786 185 R HA 0.000 4.342 4.340 0.003 0.000 0.208 185 R CA 0.000 56.033 56.100 -0.111 0.000 0.921 185 R CB 0.000 30.247 30.300 -0.089 0.000 0.687 185 R HN 0.000 nan 8.270 nan 0.000 0.535