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 2d68_1_B DATA FIRST_RESID 59 DATA SEQUENCE NESLKKFLNT KDGRLVASLV AEFLQFFNLD FTLAVFQPET STLQGLEGRE DATA SEQUENCE NLARDLGIIE AEGTVGGPLL LEVIRRW 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 59 N HA 0.000 nan 4.740 nan 0.000 0.000 59 N C 0.000 175.503 175.510 -0.012 0.000 0.000 59 N CA 0.000 53.037 53.050 -0.022 0.000 0.000 59 N CB 0.000 38.465 38.487 -0.036 0.000 0.000 60 E N -0.061 120.135 120.200 -0.005 0.000 2.153 60 E HA -0.114 4.240 4.350 0.007 0.000 0.194 60 E C 1.631 178.241 176.600 0.016 0.000 0.988 60 E CA 1.418 57.821 56.400 0.005 0.000 0.811 60 E CB 0.212 29.914 29.700 0.005 0.000 0.746 60 E HN 0.694 nan 8.360 nan 0.000 0.466 61 S N 1.000 116.704 115.700 0.006 0.000 2.359 61 S HA -0.184 4.290 4.470 0.007 0.000 0.224 61 S C 2.110 176.732 174.600 0.037 0.000 1.035 61 S CA 1.168 59.375 58.200 0.012 0.000 1.018 61 S CB -0.542 62.644 63.200 -0.022 0.000 0.876 61 S HN 0.194 nan 8.310 nan 0.000 0.448 62 L N 1.940 123.169 121.223 0.009 0.000 2.093 62 L HA 0.120 4.464 4.340 0.007 0.000 0.208 62 L C 2.552 179.490 176.870 0.114 0.000 1.085 62 L CA 1.959 56.825 54.840 0.044 0.000 0.755 62 L CB -0.816 41.229 42.059 -0.023 0.000 0.904 62 L HN 0.397 nan 8.230 nan 0.000 0.435 63 K N -0.398 120.037 120.400 0.059 0.000 2.032 63 K HA -0.232 4.092 4.320 0.007 0.000 0.209 63 K C 2.148 178.788 176.600 0.067 0.000 1.048 63 K CA 1.753 58.070 56.287 0.050 0.000 0.927 63 K CB -0.070 32.444 32.500 0.023 0.000 0.712 63 K HN 0.303 nan 8.250 nan 0.000 0.441 64 K N -0.316 120.130 120.400 0.076 0.000 2.057 64 K HA -0.159 4.165 4.320 0.007 0.000 0.207 64 K C 2.018 178.681 176.600 0.104 0.000 1.049 64 K CA 1.541 57.871 56.287 0.072 0.000 0.931 64 K CB -0.263 32.277 32.500 0.066 0.000 0.714 64 K HN 0.147 nan 8.250 nan 0.000 0.440 65 F N 1.731 121.675 119.950 -0.010 0.000 2.102 65 F HA -0.147 4.383 4.527 0.006 0.000 0.298 65 F C 1.681 177.478 175.800 -0.004 0.000 1.105 65 F CA 1.340 59.335 58.000 -0.008 0.000 1.239 65 F CB -0.122 38.872 39.000 -0.009 0.000 0.991 65 F HN -0.113 nan 8.300 nan 0.000 0.474 66 L N 0.178 121.465 121.223 0.107 0.000 2.362 66 L HA -0.168 4.176 4.340 0.007 0.000 0.219 66 L C 1.435 178.272 176.870 -0.055 0.000 1.134 66 L CA 1.018 55.856 54.840 -0.003 0.000 0.807 66 L CB -0.770 41.332 42.059 0.073 0.000 0.927 66 L HN 0.195 nan 8.230 nan 0.000 0.447 67 N N -0.129 118.548 118.700 -0.038 0.000 2.383 67 N HA -0.044 4.700 4.740 0.007 0.000 0.192 67 N C 0.377 175.844 175.510 -0.070 0.000 1.141 67 N CA 0.151 53.177 53.050 -0.040 0.000 0.851 67 N CB 0.183 38.662 38.487 -0.013 0.000 0.976 67 N HN 0.250 nan 8.380 nan 0.000 0.465 68 T N -4.204 110.269 114.554 -0.134 0.000 2.895 68 T HA 0.190 4.544 4.350 0.007 0.000 0.283 68 T C 1.068 175.661 174.700 -0.178 0.000 1.014 68 T CA -0.766 61.242 62.100 -0.155 0.000 1.037 68 T CB 2.068 70.818 68.868 -0.197 0.000 1.006 68 T HN -0.105 nan 8.240 nan 0.000 0.468 69 K N 1.556 121.881 120.400 -0.126 0.000 2.032 69 K HA -0.144 4.180 4.320 0.007 0.000 0.209 69 K C 1.625 178.138 176.600 -0.145 0.000 1.048 69 K CA 2.177 58.399 56.287 -0.108 0.000 0.927 69 K CB -1.275 31.183 32.500 -0.070 0.000 0.712 69 K HN 0.819 nan 8.250 nan 0.000 0.441 70 D N -0.718 119.581 120.400 -0.168 0.000 2.144 70 D HA -0.018 4.626 4.640 0.007 0.000 0.199 70 D C 1.989 178.098 176.300 -0.318 0.000 0.984 70 D CA 1.596 55.489 54.000 -0.178 0.000 0.834 70 D CB -0.777 39.943 40.800 -0.133 0.000 0.955 70 D HN 0.547 nan 8.370 nan 0.000 0.465 71 G N 0.383 108.813 108.800 -0.618 0.000 2.402 71 G HA2 -0.283 3.681 3.960 0.007 0.000 0.216 71 G HA3 -0.283 3.681 3.960 0.007 0.000 0.216 71 G C 1.699 176.228 174.900 -0.618 0.000 1.162 71 G CA 0.477 44.741 45.100 -1.394 0.000 0.777 71 G HN 0.208 nan 8.290 nan 0.000 0.539 72 R N -0.578 119.724 120.500 -0.330 0.000 2.096 72 R HA -0.001 4.343 4.340 0.007 0.000 0.235 72 R C 2.433 178.707 176.300 -0.044 0.000 1.127 72 R CA 1.088 57.120 56.100 -0.112 0.000 0.968 72 R CB -0.320 29.933 30.300 -0.079 0.000 0.861 72 R HN 0.354 nan 8.270 nan 0.000 0.440 73 L N 0.400 121.578 121.223 -0.074 0.000 2.017 73 L HA -0.132 4.212 4.340 0.007 0.000 0.208 73 L C 2.033 178.910 176.870 0.012 0.000 1.073 73 L CA 1.556 56.379 54.840 -0.027 0.000 0.745 73 L CB -0.554 41.480 42.059 -0.042 0.000 0.894 73 L HN -0.029 nan 8.230 nan 0.000 0.432 74 V N 0.303 120.228 119.914 0.018 0.000 2.252 74 V HA -0.360 3.764 4.120 0.007 0.000 0.249 74 V C 2.817 179.012 176.094 0.169 0.000 1.056 74 V CA 1.962 64.329 62.300 0.112 0.000 1.022 74 V CB -1.469 30.512 31.823 0.263 0.000 0.641 74 V HN 0.631 nan 8.190 nan 0.000 0.445 75 A N -0.628 122.340 122.820 0.246 0.000 1.902 75 A HA -0.204 4.120 4.320 0.007 0.000 0.217 75 A C 2.461 180.179 177.584 0.225 0.000 1.181 75 A CA 2.193 54.411 52.037 0.301 0.000 0.623 75 A CB -0.710 18.499 19.000 0.349 0.000 0.818 75 A HN 0.523 nan 8.150 nan 0.000 0.443 76 S N -0.063 115.724 115.700 0.145 0.000 2.383 76 S HA -0.116 4.358 4.470 0.007 0.000 0.229 76 S C 1.791 176.434 174.600 0.072 0.000 1.030 76 S CA 1.489 59.750 58.200 0.102 0.000 1.002 76 S CB -0.453 62.785 63.200 0.064 0.000 0.829 76 S HN 0.510 nan 8.310 nan 0.000 0.467 77 L N 0.926 122.186 121.223 0.063 0.000 2.083 77 L HA -0.079 4.264 4.340 0.007 0.000 0.209 77 L C 2.321 179.227 176.870 0.059 0.000 1.083 77 L CA 0.749 55.617 54.840 0.048 0.000 0.752 77 L CB -0.617 41.458 42.059 0.026 0.000 0.899 77 L HN 0.193 nan 8.230 nan 0.000 0.433 78 V N 0.026 119.968 119.914 0.046 0.000 2.295 78 V HA -0.304 3.820 4.120 0.007 0.000 0.246 78 V C 2.760 178.803 176.094 -0.084 0.000 1.049 78 V CA 1.859 64.155 62.300 -0.006 0.000 1.024 78 V CB -0.934 30.890 31.823 0.002 0.000 0.648 78 V HN 0.489 nan 8.190 nan 0.000 0.447 79 A N -0.634 122.092 122.820 -0.156 0.000 1.940 79 A HA -0.265 4.059 4.320 0.007 0.000 0.219 79 A C 2.331 179.886 177.584 -0.049 0.000 1.176 79 A CA 1.929 53.833 52.037 -0.221 0.000 0.631 79 A CB -0.491 18.480 19.000 -0.048 0.000 0.814 79 A HN 0.532 nan 8.150 nan 0.000 0.446 80 E N -0.865 119.351 120.200 0.026 0.000 2.106 80 E HA -0.179 4.175 4.350 0.007 0.000 0.192 80 E C 1.768 178.424 176.600 0.094 0.000 0.984 80 E CA 1.194 57.624 56.400 0.050 0.000 0.806 80 E CB -0.298 29.430 29.700 0.046 0.000 0.750 80 E HN 0.624 nan 8.360 nan 0.000 0.458 81 F N 1.358 121.304 119.950 -0.005 0.000 2.095 81 F HA -0.195 4.338 4.527 0.011 0.000 0.298 81 F C 2.146 178.030 175.800 0.141 0.000 1.104 81 F CA 1.342 59.386 58.000 0.072 0.000 1.232 81 F CB -0.263 38.773 39.000 0.060 0.000 0.987 81 F HN -0.041 nan 8.300 nan 0.000 0.475 82 L N 0.029 121.326 121.223 0.124 0.000 2.046 82 L HA -0.247 4.097 4.340 0.007 0.000 0.208 82 L C 2.570 179.403 176.870 -0.060 0.000 1.077 82 L CA 1.557 56.401 54.840 0.007 0.000 0.747 82 L CB -0.984 41.046 42.059 -0.047 0.000 0.896 82 L HN 0.257 nan 8.230 nan 0.000 0.432 83 Q N -0.772 118.996 119.800 -0.053 0.000 2.079 83 Q HA -0.218 4.125 4.340 0.007 0.000 0.200 83 Q C 2.220 178.143 176.000 -0.127 0.000 0.974 83 Q CA 1.586 57.345 55.803 -0.072 0.000 0.840 83 Q CB -0.262 28.450 28.738 -0.043 0.000 0.898 83 Q HN 0.377 nan 8.270 nan 0.000 0.430 84 F N 0.294 120.069 119.950 -0.291 0.000 2.120 84 F HA -0.214 4.320 4.527 0.012 0.000 0.300 84 F C 1.139 176.573 175.800 -0.610 0.000 1.095 84 F CA 1.313 59.025 58.000 -0.480 0.000 1.249 84 F CB 0.057 38.672 39.000 -0.641 0.000 0.995 84 F HN -0.039 nan 8.300 nan 0.000 0.480 85 F N 0.809 120.630 119.950 -0.214 0.000 2.645 85 F HA 0.216 4.744 4.527 0.001 0.000 0.300 85 F C 0.583 176.259 175.800 -0.206 0.000 1.115 85 F CA -0.203 57.650 58.000 -0.245 0.000 1.355 85 F CB -1.389 37.433 39.000 -0.296 0.000 1.026 85 F HN -0.044 nan 8.300 nan 0.000 0.536 86 N N 0.491 119.131 118.700 -0.100 0.000 2.727 86 N HA -0.232 4.512 4.740 0.007 0.000 0.249 86 N C -0.582 174.894 175.510 -0.056 0.000 1.048 86 N CA 0.128 53.120 53.050 -0.096 0.000 0.714 86 N CB -1.460 36.965 38.487 -0.104 0.000 0.959 86 N HN 0.271 nan 8.380 nan 0.000 0.544 87 L N 0.146 121.352 121.223 -0.028 0.000 2.480 87 L HA 0.126 4.470 4.340 0.007 0.000 0.243 87 L C 0.862 177.716 176.870 -0.027 0.000 1.315 87 L CA -0.262 54.583 54.840 0.010 0.000 1.231 87 L CB 0.106 42.194 42.059 0.050 0.000 1.444 87 L HN 0.204 nan 8.230 nan 0.000 0.409 88 D N 0.838 121.158 120.400 -0.133 0.000 2.149 88 D HA -0.133 4.510 4.640 0.007 0.000 0.201 88 D C 1.856 178.014 176.300 -0.237 0.000 0.972 88 D CA 1.449 55.301 54.000 -0.246 0.000 0.835 88 D CB 0.157 40.715 40.800 -0.403 0.000 0.966 88 D HN 0.344 nan 8.370 nan 0.000 0.476 89 F N 1.468 121.436 119.950 0.030 0.000 2.206 89 F HA -0.074 4.450 4.527 -0.005 0.000 0.298 89 F C 2.645 178.479 175.800 0.058 0.000 1.090 89 F CA 0.810 58.833 58.000 0.039 0.000 1.323 89 F CB -1.083 37.935 39.000 0.031 0.000 1.028 89 F HN -0.131 nan 8.300 nan 0.000 0.492 90 T N 0.856 115.541 114.554 0.219 0.000 2.684 90 T HA -0.218 4.136 4.350 0.007 0.000 0.267 90 T C 2.046 176.847 174.700 0.170 0.000 1.036 90 T CA 1.388 63.592 62.100 0.173 0.000 1.148 90 T CB -0.662 68.289 68.868 0.137 0.000 0.863 90 T HN 0.103 nan 8.240 nan 0.000 0.436 91 L N 1.382 122.668 121.223 0.105 0.000 2.079 91 L HA 0.040 4.384 4.340 0.007 0.000 0.210 91 L C 2.613 179.585 176.870 0.171 0.000 1.081 91 L CA 1.734 56.645 54.840 0.119 0.000 0.752 91 L CB -0.937 41.141 42.059 0.031 0.000 0.896 91 L HN 0.248 nan 8.230 nan 0.000 0.433 92 A N -1.614 121.282 122.820 0.127 0.000 2.019 92 A HA -0.128 4.196 4.320 0.007 0.000 0.219 92 A C 2.170 179.838 177.584 0.141 0.000 1.164 92 A CA 1.992 54.103 52.037 0.124 0.000 0.644 92 A CB -0.730 18.351 19.000 0.135 0.000 0.805 92 A HN 0.324 nan 8.150 nan 0.000 0.449 93 V N -2.053 117.962 119.914 0.169 0.000 2.685 93 V HA -0.051 4.073 4.120 0.007 0.000 0.244 93 V C 2.090 178.277 176.094 0.156 0.000 1.054 93 V CA 1.142 63.527 62.300 0.142 0.000 1.076 93 V CB -0.865 31.038 31.823 0.134 0.000 0.725 93 V HN 0.590 nan 8.190 nan 0.000 0.467 94 F N 1.432 121.416 119.950 0.057 0.000 2.091 94 F HA -0.291 4.241 4.527 0.008 0.000 0.299 94 F C 2.521 178.348 175.800 0.044 0.000 1.103 94 F CA 2.203 60.234 58.000 0.052 0.000 1.228 94 F CB -0.176 38.862 39.000 0.063 0.000 0.984 94 F HN 0.156 nan 8.300 nan 0.000 0.477 95 Q N 0.261 120.180 119.800 0.199 0.000 2.020 95 Q HA -0.171 4.173 4.340 0.007 0.000 0.202 95 Q C -0.383 175.601 176.000 -0.027 0.000 0.982 95 Q CA 2.023 57.874 55.803 0.080 0.000 0.838 95 Q CB -1.663 27.161 28.738 0.143 0.000 0.899 95 Q HN 0.374 nan 8.270 nan 0.000 0.423 96 P HA -0.158 nan 4.420 nan 0.000 0.219 96 P C 0.799 178.064 177.300 -0.058 0.000 1.150 96 P CA 1.282 64.372 63.100 -0.018 0.000 0.814 96 P CB -0.020 31.686 31.700 0.009 0.000 0.787 97 E N -0.053 120.098 120.200 -0.082 0.000 2.204 97 E HA -0.097 4.257 4.350 0.007 0.000 0.194 97 E C 1.297 177.791 176.600 -0.176 0.000 0.989 97 E CA 1.531 57.867 56.400 -0.106 0.000 0.824 97 E CB -0.080 29.571 29.700 -0.082 0.000 0.756 97 E HN 0.281 nan 8.360 nan 0.000 0.477 98 T N -3.118 111.263 114.554 -0.288 0.000 3.069 98 T HA 0.138 4.492 4.350 0.007 0.000 0.252 98 T C 0.588 175.188 174.700 -0.166 0.000 1.053 98 T CA 0.301 62.217 62.100 -0.306 0.000 0.964 98 T CB 0.315 68.817 68.868 -0.610 0.000 1.005 98 T HN -0.015 nan 8.240 nan 0.000 0.532 99 S N 1.193 116.825 115.700 -0.114 0.000 3.682 99 S HA -0.143 4.331 4.470 0.007 0.000 0.354 99 S C 0.726 175.302 174.600 -0.040 0.000 1.034 99 S CA 0.957 59.123 58.200 -0.057 0.000 1.084 99 S CB -2.397 60.779 63.200 -0.040 0.000 0.903 99 S HN 1.082 nan 8.310 nan 0.000 0.470 100 T N -2.299 112.228 114.554 -0.044 0.000 3.374 100 T HA 0.499 4.853 4.350 0.007 0.000 0.267 100 T C 1.071 175.794 174.700 0.039 0.000 0.996 100 T CA -0.509 61.596 62.100 0.007 0.000 0.977 100 T CB -0.134 68.754 68.868 0.034 0.000 1.149 100 T HN 0.330 nan 8.240 nan 0.000 0.517 101 L N 0.244 121.481 121.223 0.024 0.000 2.187 101 L HA -0.087 4.257 4.340 0.007 0.000 0.213 101 L C 2.626 179.519 176.870 0.037 0.000 1.100 101 L CA 1.050 55.911 54.840 0.034 0.000 0.765 101 L CB -0.358 41.715 42.059 0.022 0.000 0.904 101 L HN 0.370 nan 8.230 nan 0.000 0.437 102 Q N 0.231 120.050 119.800 0.032 0.000 2.472 102 Q HA 0.148 4.492 4.340 0.007 0.000 0.208 102 Q C 0.918 176.942 176.000 0.039 0.000 0.958 102 Q CA 0.747 56.568 55.803 0.030 0.000 0.932 102 Q CB 0.144 28.895 28.738 0.022 0.000 1.007 102 Q HN 0.483 nan 8.270 nan 0.000 0.508 103 G N 0.527 109.362 108.800 0.058 0.000 2.777 103 G HA2 -0.203 3.761 3.960 0.007 0.000 0.686 103 G HA3 -0.203 3.761 3.960 0.007 0.000 0.686 103 G C -0.598 174.345 174.900 0.072 0.000 1.177 103 G CA -0.592 44.552 45.100 0.074 0.000 0.775 103 G HN 0.155 nan 8.290 nan 0.000 0.613 104 L N 0.693 121.974 121.223 0.097 0.000 2.600 104 L HA 0.564 4.907 4.340 0.007 0.000 0.221 104 L C 1.129 178.034 176.870 0.058 0.000 1.197 104 L CA -0.888 54.004 54.840 0.086 0.000 0.838 104 L CB 0.206 42.341 42.059 0.127 0.000 1.474 104 L HN 0.658 nan 8.230 nan 0.000 0.514 105 E N 0.239 120.467 120.200 0.046 0.000 2.392 105 E HA 0.224 4.578 4.350 0.007 0.000 0.264 105 E C 0.080 176.698 176.600 0.030 0.000 1.024 105 E CA 0.223 56.642 56.400 0.030 0.000 0.903 105 E CB 0.621 30.334 29.700 0.021 0.000 0.963 105 E HN 0.564 nan 8.360 nan 0.000 0.432 106 G N 1.439 110.252 108.800 0.022 0.000 2.606 106 G HA2 0.004 3.968 3.960 0.007 0.000 0.252 106 G HA3 0.004 3.968 3.960 0.007 0.000 0.252 106 G C 0.775 175.685 174.900 0.017 0.000 1.206 106 G CA -0.343 44.768 45.100 0.019 0.000 0.861 106 G HN 0.619 nan 8.290 nan 0.000 0.561 107 R N -0.136 120.374 120.500 0.017 0.000 2.133 107 R HA -0.160 4.184 4.340 0.007 0.000 0.245 107 R C 1.987 178.292 176.300 0.009 0.000 1.137 107 R CA 2.145 58.255 56.100 0.015 0.000 0.947 107 R CB -0.089 30.224 30.300 0.022 0.000 0.865 107 R HN 0.587 nan 8.270 nan 0.000 0.437 108 E N 0.118 120.323 120.200 0.009 0.000 2.208 108 E HA -0.150 4.204 4.350 0.007 0.000 0.193 108 E C 1.589 178.192 176.600 0.005 0.000 0.988 108 E CA 0.521 56.925 56.400 0.006 0.000 0.828 108 E CB -0.587 29.116 29.700 0.005 0.000 0.763 108 E HN 0.437 nan 8.360 nan 0.000 0.478 109 N N 1.592 120.296 118.700 0.006 0.000 2.084 109 N HA -0.139 4.605 4.740 0.007 0.000 0.190 109 N C 1.944 177.457 175.510 0.005 0.000 1.030 109 N CA 0.997 54.050 53.050 0.005 0.000 0.849 109 N CB -0.196 38.295 38.487 0.007 0.000 1.012 109 N HN 0.171 nan 8.380 nan 0.000 0.423 110 L N 0.533 121.760 121.223 0.007 0.000 2.046 110 L HA -0.095 4.248 4.340 0.007 0.000 0.208 110 L C 2.710 179.582 176.870 0.003 0.000 1.077 110 L CA 1.306 56.149 54.840 0.005 0.000 0.747 110 L CB -0.680 41.385 42.059 0.008 0.000 0.896 110 L HN 0.153 nan 8.230 nan 0.000 0.432 111 A N 0.151 122.973 122.820 0.002 0.000 1.902 111 A HA -0.252 4.072 4.320 0.007 0.000 0.217 111 A C 2.461 180.047 177.584 0.003 0.000 1.181 111 A CA 1.813 53.851 52.037 0.001 0.000 0.623 111 A CB -0.622 18.378 19.000 -0.001 0.000 0.818 111 A HN 0.335 nan 8.150 nan 0.000 0.443 112 R N -0.516 119.986 120.500 0.003 0.000 2.083 112 R HA -0.212 4.132 4.340 0.007 0.000 0.237 112 R C 1.673 177.975 176.300 0.003 0.000 1.137 112 R CA 2.040 58.142 56.100 0.003 0.000 0.951 112 R CB -0.419 29.882 30.300 0.002 0.000 0.851 112 R HN 0.467 nan 8.270 nan 0.000 0.434 113 D N 0.157 120.559 120.400 0.002 0.000 2.123 113 D HA -0.132 4.512 4.640 0.007 0.000 0.196 113 D C 1.710 178.011 176.300 0.003 0.000 0.992 113 D CA 1.104 55.104 54.000 0.000 0.000 0.833 113 D CB 0.030 40.828 40.800 -0.003 0.000 0.954 113 D HN 0.251 nan 8.370 nan 0.000 0.455 114 L N -1.268 119.958 121.223 0.005 0.000 2.554 114 L HA 0.191 4.535 4.340 0.007 0.000 0.226 114 L C 1.542 178.421 176.870 0.013 0.000 1.137 114 L CA 0.473 55.319 54.840 0.010 0.000 0.863 114 L CB 0.026 42.091 42.059 0.010 0.000 0.985 114 L HN 0.185 nan 8.230 nan 0.000 0.451 115 G N 0.821 109.626 108.800 0.010 0.000 2.143 115 G HA2 -0.284 3.680 3.960 0.007 0.000 0.248 115 G HA3 -0.284 3.680 3.960 0.007 0.000 0.248 115 G C 0.211 175.117 174.900 0.010 0.000 0.991 115 G CA -0.189 44.917 45.100 0.010 0.000 0.689 115 G HN 0.281 nan 8.290 nan 0.000 0.522 116 I N 0.959 121.534 120.570 0.008 0.000 2.441 116 I HA 0.358 4.532 4.170 0.007 0.000 0.287 116 I C 0.793 176.912 176.117 0.004 0.000 1.049 116 I CA -0.510 60.794 61.300 0.007 0.000 1.381 116 I CB 0.929 38.931 38.000 0.004 0.000 1.409 116 I HN 0.009 nan 8.210 nan 0.000 0.523 117 I N 6.416 126.989 120.570 0.004 0.000 2.304 117 I HA 0.148 4.322 4.170 0.007 0.000 0.291 117 I C 0.342 176.460 176.117 0.002 0.000 1.018 117 I CA -0.678 60.624 61.300 0.003 0.000 1.260 117 I CB 0.548 38.550 38.000 0.004 0.000 1.390 117 I HN 0.470 nan 8.210 nan 0.000 0.475 118 E N 5.552 125.753 120.200 0.002 0.000 2.465 118 E HA 0.351 4.705 4.350 0.007 0.000 0.260 118 E C -0.201 176.401 176.600 0.004 0.000 0.980 118 E CA 0.141 56.542 56.400 0.002 0.000 0.927 118 E CB 1.157 30.860 29.700 0.004 0.000 0.934 118 E HN 0.730 nan 8.360 nan 0.000 0.459 119 A N 2.089 124.912 122.820 0.005 0.000 2.568 119 A HA 0.237 4.561 4.320 0.007 0.000 0.291 119 A C 0.902 178.492 177.584 0.009 0.000 1.159 119 A CA -0.107 51.934 52.037 0.006 0.000 0.679 119 A CB 0.748 19.751 19.000 0.005 0.000 1.285 119 A HN 0.613 nan 8.150 nan 0.000 0.428 120 E N -0.301 119.905 120.200 0.010 0.000 2.160 120 E HA -0.109 4.245 4.350 0.007 0.000 0.195 120 E C 1.248 177.857 176.600 0.015 0.000 0.991 120 E CA 1.747 58.155 56.400 0.013 0.000 0.810 120 E CB -0.348 29.360 29.700 0.012 0.000 0.742 120 E HN 0.771 nan 8.360 nan 0.000 0.466 121 G N 0.388 109.195 108.800 0.011 0.000 2.744 121 G HA2 -0.137 3.827 3.960 0.007 0.000 0.211 121 G HA3 -0.137 3.827 3.960 0.007 0.000 0.211 121 G C 1.497 176.399 174.900 0.002 0.000 1.143 121 G CA 0.986 46.092 45.100 0.010 0.000 0.788 121 G HN 0.469 nan 8.290 nan 0.000 0.534 122 T N -2.210 112.342 114.554 -0.002 0.000 2.999 122 T HA 0.014 4.367 4.350 0.007 0.000 0.247 122 T C 2.359 177.044 174.700 -0.025 0.000 1.012 122 T CA 0.935 63.023 62.100 -0.021 0.000 1.048 122 T CB -0.155 68.701 68.868 -0.020 0.000 1.020 122 T HN 0.312 nan 8.240 nan 0.000 0.478 123 V N 0.482 120.402 119.914 0.010 0.000 2.720 123 V HA 0.233 4.357 4.120 0.007 0.000 0.256 123 V C 2.384 178.544 176.094 0.110 0.000 1.082 123 V CA 1.668 63.996 62.300 0.046 0.000 1.101 123 V CB -1.528 30.320 31.823 0.043 0.000 0.693 123 V HN 0.526 nan 8.190 nan 0.000 0.479 124 G N -0.142 108.708 108.800 0.082 0.000 2.985 124 G HA2 0.496 4.460 3.960 0.007 0.000 0.209 124 G HA3 0.496 4.460 3.960 0.007 0.000 0.209 124 G C 0.498 175.496 174.900 0.162 0.000 1.165 124 G CA 0.497 45.689 45.100 0.154 0.000 0.776 124 G HN 1.010 nan 8.290 nan 0.000 0.541 125 G N -0.412 108.292 108.800 -0.161 0.000 2.680 125 G HA2 0.668 4.632 3.960 0.007 0.000 0.290 125 G HA3 0.668 4.632 3.960 0.007 0.000 0.290 125 G C -3.102 170.958 174.900 -1.400 0.000 1.355 125 G CA -1.294 43.424 45.100 -0.636 0.000 0.903 125 G HN -0.062 nan 8.290 nan 0.000 0.474 126 P HA 0.105 nan 4.420 nan 0.000 0.272 126 P C 0.826 177.891 177.300 -0.392 0.000 1.230 126 P CA -0.519 61.980 63.100 -1.001 0.000 0.788 126 P CB 1.641 33.098 31.700 -0.404 0.000 0.949 127 L N 2.080 123.176 121.223 -0.212 0.000 2.131 127 L HA -0.132 4.212 4.340 0.007 0.000 0.210 127 L C 2.421 179.260 176.870 -0.052 0.000 1.092 127 L CA 1.541 56.320 54.840 -0.102 0.000 0.759 127 L CB -1.169 40.860 42.059 -0.050 0.000 0.903 127 L HN 0.335 nan 8.230 nan 0.000 0.435 128 L N -1.541 119.673 121.223 -0.016 0.000 2.187 128 L HA -0.232 4.112 4.340 0.007 0.000 0.213 128 L C 2.368 179.240 176.870 0.004 0.000 1.100 128 L CA 0.606 55.446 54.840 0.001 0.000 0.765 128 L CB -0.478 41.589 42.059 0.013 0.000 0.904 128 L HN 0.339 nan 8.230 nan 0.000 0.437 129 L N 0.172 121.395 121.223 -0.000 0.000 2.046 129 L HA -0.233 4.111 4.340 0.007 0.000 0.208 129 L C 2.412 179.286 176.870 0.006 0.000 1.077 129 L CA 1.888 56.733 54.840 0.009 0.000 0.747 129 L CB -0.409 41.642 42.059 -0.014 0.000 0.896 129 L HN 0.174 nan 8.230 nan 0.000 0.432 130 E N -0.994 119.197 120.200 -0.014 0.000 2.106 130 E HA -0.138 4.215 4.350 0.007 0.000 0.192 130 E C 2.084 178.702 176.600 0.030 0.000 0.984 130 E CA 1.430 57.832 56.400 0.003 0.000 0.806 130 E CB -0.264 29.429 29.700 -0.012 0.000 0.750 130 E HN 0.336 nan 8.360 nan 0.000 0.458 131 V N 0.919 120.848 119.914 0.025 0.000 2.287 131 V HA -0.263 3.861 4.120 0.007 0.000 0.248 131 V C 2.238 178.388 176.094 0.093 0.000 1.053 131 V CA 1.551 63.879 62.300 0.046 0.000 1.027 131 V CB -0.453 31.373 31.823 0.004 0.000 0.646 131 V HN 0.354 nan 8.190 nan 0.000 0.447 132 I N -0.240 120.371 120.570 0.068 0.000 2.353 132 I HA -0.139 4.035 4.170 0.007 0.000 0.248 132 I C 2.548 178.752 176.117 0.145 0.000 1.119 132 I CA 1.350 62.719 61.300 0.114 0.000 1.417 132 I CB -1.258 36.776 38.000 0.056 0.000 1.078 132 I HN 0.330 nan 8.210 nan 0.000 0.421 133 R N 1.234 121.789 120.500 0.092 0.000 2.105 133 R HA -0.140 4.204 4.340 0.007 0.000 0.239 133 R C 1.848 178.198 176.300 0.083 0.000 1.135 133 R CA 1.433 57.578 56.100 0.074 0.000 0.967 133 R CB 0.002 30.330 30.300 0.047 0.000 0.861 133 R HN 0.273 nan 8.270 nan 0.000 0.442 134 R N -0.903 119.660 120.500 0.105 0.000 2.359 134 R HA 0.051 4.395 4.340 0.007 0.000 0.231 134 R C 0.213 176.608 176.300 0.158 0.000 0.913 134 R CA -0.278 55.881 56.100 0.098 0.000 1.075 134 R CB 0.225 30.573 30.300 0.079 0.000 1.087 134 R HN 0.290 nan 8.270 nan 0.000 0.515 135 W N 0.000 121.299 121.300 -0.002 0.000 0.000 135 W HA 0.000 4.664 4.660 0.007 0.000 0.000 135 W CA 0.000 57.344 57.345 -0.001 0.000 0.000 135 W CB 0.000 29.459 29.460 -0.001 0.000 0.000 135 W HN 0.000 nan 8.180 nan 0.000 0.000