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 2wdy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSIIGVGIDV AEVERFGAAL ERTPALAGRL FLESELLLPG GERRGVASLA DATA SEQUENCE ARFAAKEALA KALGAPAGLL WTDAEVWVEA GGRPRLRVTG TVAARAAELG DATA SEQUENCE VASWHVSLSH AAGIASAVVI AEG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 S N -0.202 115.478 115.700 -0.033 0.000 2.776 2 S HA 0.798 5.262 4.470 -0.009 0.000 0.292 2 S C -0.898 173.675 174.600 -0.046 0.000 1.187 2 S CA -1.027 57.152 58.200 -0.035 0.000 0.834 2 S CB 1.230 64.412 63.200 -0.030 0.000 1.199 2 S HN 0.637 nan 8.310 nan 0.000 0.514 3 I N 1.888 122.432 120.570 -0.043 0.000 2.496 3 I HA 0.121 4.286 4.170 -0.009 0.000 0.285 3 I C 0.586 176.669 176.117 -0.056 0.000 1.080 3 I CA -0.464 60.806 61.300 -0.050 0.000 1.404 3 I CB 0.436 38.413 38.000 -0.039 0.000 1.403 3 I HN 0.566 nan 8.210 nan 0.000 0.539 4 I N 4.123 124.644 120.570 -0.082 0.000 2.927 4 I HA 0.281 4.446 4.170 -0.009 0.000 0.268 4 I C 1.058 177.141 176.117 -0.057 0.000 1.153 4 I CA 0.522 61.775 61.300 -0.079 0.000 1.459 4 I CB -0.658 37.269 38.000 -0.123 0.000 1.149 4 I HN 0.661 nan 8.210 nan 0.000 0.443 5 G N 0.221 108.986 108.800 -0.059 0.000 2.632 5 G HA2 0.508 4.462 3.960 -0.009 0.000 0.292 5 G HA3 0.508 4.462 3.960 -0.009 0.000 0.292 5 G C -2.002 172.901 174.900 0.004 0.000 1.465 5 G CA -0.281 44.809 45.100 -0.016 0.000 0.824 5 G HN -0.167 nan 8.290 nan 0.000 0.509 6 V N -0.224 119.705 119.914 0.025 0.000 2.823 6 V HA 0.980 5.094 4.120 -0.009 0.000 0.312 6 V C 0.137 176.262 176.094 0.053 0.000 1.072 6 V CA 0.274 62.599 62.300 0.041 0.000 0.937 6 V CB 2.080 33.916 31.823 0.021 0.000 1.013 6 V HN 1.603 nan 8.190 nan 0.000 0.430 7 G N 4.724 113.563 108.800 0.065 0.000 2.591 7 G HA2 0.732 4.687 3.960 -0.009 0.000 0.306 7 G HA3 0.732 4.687 3.960 -0.009 0.000 0.306 7 G C -1.793 173.125 174.900 0.030 0.000 1.334 7 G CA -0.544 44.587 45.100 0.052 0.000 0.981 7 G HN 0.906 nan 8.290 nan 0.000 0.491 8 I N 0.567 121.143 120.570 0.010 0.000 2.689 8 I HA 0.705 4.870 4.170 -0.009 0.000 0.299 8 I C -1.815 174.287 176.117 -0.025 0.000 1.059 8 I CA -0.836 60.460 61.300 -0.007 0.000 1.055 8 I CB 2.668 40.666 38.000 -0.005 0.000 1.243 8 I HN 0.494 nan 8.210 nan 0.000 0.425 9 D N 4.558 124.931 120.400 -0.046 0.000 2.837 9 D HA 0.549 5.184 4.640 -0.009 0.000 0.220 9 D C -1.789 174.476 176.300 -0.058 0.000 1.236 9 D CA -0.128 53.831 54.000 -0.068 0.000 0.838 9 D CB 2.496 43.211 40.800 -0.141 0.000 1.647 9 D HN 0.198 nan 8.370 nan 0.000 0.486 10 V N 1.740 121.633 119.914 -0.035 0.000 2.540 10 V HA 0.893 5.008 4.120 -0.009 0.000 0.302 10 V C -0.242 175.859 176.094 0.011 0.000 1.035 10 V CA -0.708 61.584 62.300 -0.012 0.000 0.873 10 V CB 1.369 33.193 31.823 0.001 0.000 0.992 10 V HN 0.758 nan 8.190 nan 0.000 0.428 11 A N 3.194 126.027 122.820 0.022 0.000 2.355 11 A HA 0.708 5.023 4.320 -0.009 0.000 0.317 11 A C -0.357 177.263 177.584 0.060 0.000 1.094 11 A CA -0.621 51.456 52.037 0.066 0.000 0.764 11 A CB 1.120 20.163 19.000 0.071 0.000 1.230 11 A HN 0.859 nan 8.150 nan 0.000 0.448 12 E N 2.355 122.604 120.200 0.082 0.000 2.217 12 E HA 0.281 4.626 4.350 -0.009 0.000 0.279 12 E C 0.554 177.213 176.600 0.098 0.000 1.068 12 E CA -0.424 56.021 56.400 0.074 0.000 0.882 12 E CB 0.725 30.465 29.700 0.067 0.000 1.039 12 E HN 0.439 nan 8.360 nan 0.000 0.418 13 V N 4.868 124.829 119.914 0.078 0.000 2.287 13 V HA -0.286 3.829 4.120 -0.009 0.000 0.248 13 V C 2.194 178.356 176.094 0.114 0.000 1.053 13 V CA 2.321 64.679 62.300 0.096 0.000 1.027 13 V CB -0.550 31.302 31.823 0.048 0.000 0.646 13 V HN 0.804 nan 8.190 nan 0.000 0.447 14 E N 0.039 120.280 120.200 0.069 0.000 2.077 14 E HA -0.269 4.076 4.350 -0.009 0.000 0.193 14 E C 2.468 179.096 176.600 0.046 0.000 0.989 14 E CA 1.382 57.810 56.400 0.046 0.000 0.800 14 E CB -0.091 29.625 29.700 0.027 0.000 0.746 14 E HN 0.476 nan 8.360 nan 0.000 0.452 15 R N -0.540 119.998 120.500 0.062 0.000 2.081 15 R HA -0.165 4.170 4.340 -0.009 0.000 0.235 15 R C 2.226 178.555 176.300 0.049 0.000 1.131 15 R CA 1.488 57.617 56.100 0.049 0.000 0.960 15 R CB -0.350 29.988 30.300 0.063 0.000 0.856 15 R HN 0.213 nan 8.270 nan 0.000 0.436 16 F N 0.398 120.313 119.950 -0.058 0.000 2.146 16 F HA 0.037 4.560 4.527 -0.007 0.000 0.298 16 F C 2.029 177.775 175.800 -0.091 0.000 1.096 16 F CA 1.809 59.742 58.000 -0.111 0.000 1.275 16 F CB -0.690 38.252 39.000 -0.096 0.000 1.008 16 F HN 0.094 nan 8.300 nan 0.000 0.480 17 G N -0.305 108.495 108.800 -0.001 0.000 2.418 17 G HA2 -0.237 3.718 3.960 -0.009 0.000 0.217 17 G HA3 -0.237 3.718 3.960 -0.009 0.000 0.217 17 G C 1.839 176.657 174.900 -0.136 0.000 1.158 17 G CA 0.788 45.839 45.100 -0.080 0.000 0.771 17 G HN 0.581 nan 8.290 nan 0.000 0.545 18 A N 1.145 123.907 122.820 -0.096 0.000 1.933 18 A HA 0.243 4.557 4.320 -0.009 0.000 0.218 18 A C 2.802 180.303 177.584 -0.140 0.000 1.175 18 A CA 2.266 54.248 52.037 -0.092 0.000 0.628 18 A CB -0.727 18.240 19.000 -0.055 0.000 0.814 18 A HN 0.775 nan 8.150 nan 0.000 0.444 19 A N -0.260 122.435 122.820 -0.209 0.000 1.898 19 A HA -0.013 4.302 4.320 -0.009 0.000 0.216 19 A C 2.159 179.570 177.584 -0.288 0.000 1.181 19 A CA 1.424 53.309 52.037 -0.254 0.000 0.620 19 A CB -0.569 18.232 19.000 -0.332 0.000 0.819 19 A HN 0.471 nan 8.150 nan 0.000 0.442 20 L N -0.676 120.316 121.223 -0.385 0.000 2.046 20 L HA -0.163 4.171 4.340 -0.009 0.000 0.208 20 L C 2.644 179.413 176.870 -0.168 0.000 1.077 20 L CA 1.240 55.898 54.840 -0.302 0.000 0.747 20 L CB -0.535 41.329 42.059 -0.325 0.000 0.896 20 L HN 0.350 nan 8.230 nan 0.000 0.432 21 E N -0.074 120.041 120.200 -0.142 0.000 2.106 21 E HA -0.198 4.147 4.350 -0.009 0.000 0.192 21 E C 2.186 178.739 176.600 -0.078 0.000 0.984 21 E CA 0.788 57.133 56.400 -0.090 0.000 0.806 21 E CB -0.144 29.512 29.700 -0.074 0.000 0.750 21 E HN 0.365 nan 8.360 nan 0.000 0.458 22 R N 0.436 120.882 120.500 -0.089 0.000 2.081 22 R HA -0.048 4.287 4.340 -0.009 0.000 0.235 22 R C 0.102 176.365 176.300 -0.063 0.000 1.131 22 R CA 1.192 57.250 56.100 -0.069 0.000 0.960 22 R CB 0.187 30.444 30.300 -0.071 0.000 0.856 22 R HN -0.055 nan 8.270 nan 0.000 0.436 23 T N 1.699 116.206 114.554 -0.078 0.000 2.912 23 T HA 0.247 4.592 4.350 -0.009 0.000 0.326 23 T C -2.246 172.417 174.700 -0.061 0.000 1.080 23 T CA -1.475 60.587 62.100 -0.063 0.000 1.000 23 T CB 1.984 70.812 68.868 -0.066 0.000 1.008 23 T HN 0.051 nan 8.240 nan 0.000 0.473 24 P HA -0.135 nan 4.420 nan 0.000 0.216 24 P C 1.469 178.755 177.300 -0.023 0.000 1.150 24 P CA 0.756 63.836 63.100 -0.032 0.000 0.843 24 P CB 0.149 31.836 31.700 -0.021 0.000 0.787 25 A N -1.295 121.513 122.820 -0.021 0.000 2.172 25 A HA -0.111 4.204 4.320 -0.009 0.000 0.216 25 A C 2.010 179.586 177.584 -0.013 0.000 1.154 25 A CA 0.803 52.835 52.037 -0.009 0.000 0.701 25 A CB -1.382 17.615 19.000 -0.006 0.000 0.789 25 A HN 0.146 nan 8.150 nan 0.000 0.465 26 L N -0.229 120.969 121.223 -0.042 0.000 2.027 26 L HA -0.036 4.298 4.340 -0.009 0.000 0.206 26 L C 2.645 179.486 176.870 -0.050 0.000 1.074 26 L CA 2.100 56.897 54.840 -0.071 0.000 0.745 26 L CB -0.845 41.129 42.059 -0.143 0.000 0.898 26 L HN 0.322 nan 8.230 nan 0.000 0.433 27 A N -0.435 122.385 122.820 0.001 0.000 1.917 27 A HA -0.160 4.154 4.320 -0.009 0.000 0.219 27 A C 2.295 179.984 177.584 0.175 0.000 1.182 27 A CA 1.779 53.908 52.037 0.153 0.000 0.633 27 A CB -1.636 17.457 19.000 0.156 0.000 0.819 27 A HN 0.543 nan 8.150 nan 0.000 0.448 28 G N -1.392 107.467 108.800 0.099 0.000 2.534 28 G HA2 -0.106 3.849 3.960 -0.009 0.000 0.217 28 G HA3 -0.106 3.849 3.960 -0.009 0.000 0.217 28 G C 1.682 176.625 174.900 0.072 0.000 1.128 28 G CA 0.658 45.816 45.100 0.095 0.000 0.784 28 G HN 0.565 nan 8.290 nan 0.000 0.542 29 R N -0.626 119.899 120.500 0.041 0.000 2.127 29 R HA 0.238 4.573 4.340 -0.009 0.000 0.217 29 R C 2.212 178.543 176.300 0.052 0.000 1.074 29 R CA 0.400 56.531 56.100 0.053 0.000 0.991 29 R CB -0.118 30.212 30.300 0.050 0.000 0.895 29 R HN 0.335 nan 8.270 nan 0.000 0.450 30 L N -0.907 120.254 121.223 -0.103 0.000 2.298 30 L HA 0.186 4.521 4.340 -0.009 0.000 0.209 30 L C -0.111 176.496 176.870 -0.437 0.000 1.084 30 L CA 0.342 54.955 54.840 -0.379 0.000 0.816 30 L CB 0.211 41.747 42.059 -0.871 0.000 0.967 30 L HN -0.048 nan 8.230 nan 0.000 0.460 31 F N -0.277 119.752 119.950 0.133 0.000 2.551 31 F HA 0.466 4.988 4.527 -0.009 0.000 0.316 31 F C 0.041 175.895 175.800 0.091 0.000 1.089 31 F CA -1.104 56.965 58.000 0.114 0.000 0.915 31 F CB 1.233 40.292 39.000 0.099 0.000 1.186 31 F HN -0.284 nan 8.300 nan 0.000 0.456 32 L N 2.139 123.534 121.223 0.286 0.000 2.464 32 L HA 0.181 4.516 4.340 -0.009 0.000 0.264 32 L C 1.296 178.259 176.870 0.155 0.000 1.199 32 L CA -0.221 54.726 54.840 0.177 0.000 0.818 32 L CB 0.546 42.688 42.059 0.137 0.000 1.102 32 L HN 0.640 nan 8.230 nan 0.000 0.473 33 E N 0.580 120.842 120.200 0.103 0.000 2.097 33 E HA -0.230 4.115 4.350 -0.009 0.000 0.196 33 E C 2.107 178.744 176.600 0.060 0.000 1.000 33 E CA 1.820 58.264 56.400 0.074 0.000 0.804 33 E CB -0.100 29.631 29.700 0.051 0.000 0.740 33 E HN 0.773 nan 8.360 nan 0.000 0.454 34 S N 0.421 116.160 115.700 0.065 0.000 2.399 34 S HA -0.195 4.270 4.470 -0.009 0.000 0.231 34 S C 1.751 176.385 174.600 0.057 0.000 1.022 34 S CA 1.202 59.437 58.200 0.058 0.000 0.983 34 S CB -0.275 62.964 63.200 0.065 0.000 0.803 34 S HN 0.276 nan 8.310 nan 0.000 0.480 35 E N 1.042 121.286 120.200 0.073 0.000 2.274 35 E HA 0.105 4.450 4.350 -0.009 0.000 0.194 35 E C 1.619 178.168 176.600 -0.085 0.000 0.996 35 E CA 0.677 57.096 56.400 0.032 0.000 0.840 35 E CB -0.282 29.489 29.700 0.118 0.000 0.772 35 E HN 0.541 nan 8.360 nan 0.000 0.491 36 L N 0.752 121.942 121.223 -0.055 0.000 2.599 36 L HA 0.111 4.445 4.340 -0.009 0.000 0.230 36 L C 0.492 177.325 176.870 -0.062 0.000 1.141 36 L CA 0.130 54.910 54.840 -0.100 0.000 0.877 36 L CB 0.108 42.149 42.059 -0.030 0.000 1.009 36 L HN 0.019 nan 8.230 nan 0.000 0.447 37 L N -0.199 121.005 121.223 -0.031 0.000 2.342 37 L HA 0.440 4.775 4.340 -0.009 0.000 0.271 37 L C -0.276 176.588 176.870 -0.011 0.000 1.008 37 L CA -0.751 54.079 54.840 -0.016 0.000 0.818 37 L CB 2.147 44.207 42.059 0.002 0.000 1.296 37 L HN -0.095 nan 8.230 nan 0.000 0.427 38 L N 2.597 123.815 121.223 -0.009 0.000 2.439 38 L HA 0.253 4.588 4.340 -0.009 0.000 0.261 38 L C -1.109 175.768 176.870 0.012 0.000 1.153 38 L CA -1.507 53.333 54.840 -0.000 0.000 0.808 38 L CB 0.502 42.558 42.059 -0.005 0.000 1.126 38 L HN 0.441 nan 8.230 nan 0.000 0.460 39 P HA -0.193 nan 4.420 nan 0.000 0.217 39 P C 1.271 178.583 177.300 0.020 0.000 1.151 39 P CA 1.665 64.781 63.100 0.028 0.000 0.849 39 P CB 0.040 31.758 31.700 0.030 0.000 0.787 40 G N -1.451 107.358 108.800 0.014 0.000 2.448 40 G HA2 0.118 4.073 3.960 -0.009 0.000 0.218 40 G HA3 0.118 4.073 3.960 -0.009 0.000 0.218 40 G C 1.250 176.155 174.900 0.008 0.000 1.135 40 G CA 1.004 46.110 45.100 0.010 0.000 0.784 40 G HN 0.518 nan 8.290 nan 0.000 0.543 41 G N -0.869 107.935 108.800 0.007 0.000 2.296 41 G HA2 -0.177 3.778 3.960 -0.009 0.000 0.188 41 G HA3 -0.177 3.778 3.960 -0.009 0.000 0.188 41 G C 0.144 175.044 174.900 0.000 0.000 1.000 41 G CA 0.096 45.199 45.100 0.005 0.000 0.672 41 G HN 0.495 nan 8.290 nan 0.000 0.483 42 E N 0.892 121.091 120.200 -0.002 0.000 2.408 42 E HA 0.352 4.697 4.350 -0.009 0.000 0.259 42 E C 0.292 176.884 176.600 -0.013 0.000 1.110 42 E CA -0.536 55.859 56.400 -0.007 0.000 0.929 42 E CB 0.428 30.123 29.700 -0.008 0.000 0.971 42 E HN 0.084 nan 8.360 nan 0.000 0.438 43 R N 2.344 122.834 120.500 -0.017 0.000 2.401 43 R HA 0.092 4.426 4.340 -0.009 0.000 0.299 43 R C 0.236 176.515 176.300 -0.036 0.000 1.064 43 R CA -0.001 56.084 56.100 -0.026 0.000 1.000 43 R CB 0.129 30.415 30.300 -0.024 0.000 0.973 43 R HN 0.468 nan 8.270 nan 0.000 0.438 44 R N 1.045 121.514 120.500 -0.053 0.000 2.570 44 R HA 0.100 4.435 4.340 -0.009 0.000 0.277 44 R C 0.393 176.650 176.300 -0.071 0.000 1.039 44 R CA 0.335 56.394 56.100 -0.068 0.000 1.065 44 R CB 0.491 30.729 30.300 -0.103 0.000 0.964 44 R HN 0.758 nan 8.270 nan 0.000 0.428 45 G N 1.338 110.098 108.800 -0.066 0.000 2.599 45 G HA2 0.145 4.100 3.960 -0.009 0.000 0.264 45 G HA3 0.145 4.100 3.960 -0.009 0.000 0.264 45 G C 0.878 175.745 174.900 -0.055 0.000 1.200 45 G CA -0.769 44.294 45.100 -0.061 0.000 0.896 45 G HN 0.495 nan 8.290 nan 0.000 0.536 46 V N 1.250 121.148 119.914 -0.027 0.000 2.358 46 V HA -0.182 3.933 4.120 -0.009 0.000 0.246 46 V C 3.230 179.344 176.094 0.033 0.000 1.047 46 V CA 2.510 64.835 62.300 0.042 0.000 1.035 46 V CB -0.922 30.932 31.823 0.052 0.000 0.658 46 V HN 0.833 nan 8.190 nan 0.000 0.452 47 A N -0.867 121.907 122.820 -0.076 0.000 1.902 47 A HA -0.236 4.079 4.320 -0.009 0.000 0.217 47 A C 2.551 180.040 177.584 -0.158 0.000 1.181 47 A CA 2.262 54.199 52.037 -0.166 0.000 0.623 47 A CB -0.750 18.031 19.000 -0.365 0.000 0.818 47 A HN 0.471 nan 8.150 nan 0.000 0.443 48 S N -0.700 114.897 115.700 -0.173 0.000 2.383 48 S HA -0.038 4.427 4.470 -0.009 0.000 0.227 48 S C 1.900 176.489 174.600 -0.017 0.000 1.026 48 S CA 1.216 59.408 58.200 -0.014 0.000 0.981 48 S CB -0.445 62.740 63.200 -0.025 0.000 0.818 48 S HN 0.494 nan 8.310 nan 0.000 0.472 49 L N 0.960 122.141 121.223 -0.070 0.000 2.093 49 L HA -0.026 4.308 4.340 -0.009 0.000 0.208 49 L C 2.899 179.752 176.870 -0.027 0.000 1.085 49 L CA 1.138 55.903 54.840 -0.125 0.000 0.755 49 L CB -0.658 41.350 42.059 -0.084 0.000 0.904 49 L HN 0.382 nan 8.230 nan 0.000 0.435 50 A N 0.096 122.823 122.820 -0.154 0.000 1.933 50 A HA -0.170 4.145 4.320 -0.009 0.000 0.218 50 A C 2.517 179.985 177.584 -0.194 0.000 1.175 50 A CA 1.705 53.421 52.037 -0.536 0.000 0.628 50 A CB -0.616 18.206 19.000 -0.295 0.000 0.814 50 A HN 0.403 nan 8.150 nan 0.000 0.444 51 A N -0.307 122.504 122.820 -0.016 0.000 1.930 51 A HA -0.123 4.192 4.320 -0.009 0.000 0.217 51 A C 2.219 179.804 177.584 0.001 0.000 1.175 51 A CA 1.529 53.577 52.037 0.019 0.000 0.627 51 A CB -0.387 18.674 19.000 0.102 0.000 0.815 51 A HN 0.537 nan 8.150 nan 0.000 0.443 52 R N -1.819 118.712 120.500 0.052 0.000 2.075 52 R HA -0.059 4.276 4.340 -0.009 0.000 0.232 52 R C 1.939 178.344 176.300 0.174 0.000 1.126 52 R CA 1.483 57.660 56.100 0.127 0.000 0.963 52 R CB -0.490 29.916 30.300 0.177 0.000 0.858 52 R HN 0.600 nan 8.270 nan 0.000 0.435 53 F N 1.399 121.359 119.950 0.017 0.000 2.095 53 F HA -0.172 4.352 4.527 -0.006 0.000 0.298 53 F C 2.157 177.801 175.800 -0.260 0.000 1.104 53 F CA 1.414 59.283 58.000 -0.219 0.000 1.232 53 F CB -0.491 38.237 39.000 -0.454 0.000 0.987 53 F HN -0.005 nan 8.300 nan 0.000 0.475 54 A N 0.585 123.204 122.820 -0.335 0.000 1.940 54 A HA -0.095 4.220 4.320 -0.009 0.000 0.219 54 A C 2.437 179.864 177.584 -0.262 0.000 1.176 54 A CA 1.947 53.774 52.037 -0.350 0.000 0.631 54 A CB -1.615 17.288 19.000 -0.162 0.000 0.814 54 A HN 0.563 nan 8.150 nan 0.000 0.446 55 A N -0.193 122.533 122.820 -0.157 0.000 1.902 55 A HA -0.156 4.159 4.320 -0.009 0.000 0.217 55 A C 2.114 179.640 177.584 -0.097 0.000 1.181 55 A CA 1.753 53.734 52.037 -0.093 0.000 0.623 55 A CB -0.397 18.576 19.000 -0.046 0.000 0.818 55 A HN 0.558 nan 8.150 nan 0.000 0.443 56 K N -0.442 119.876 120.400 -0.137 0.000 2.097 56 K HA -0.095 4.220 4.320 -0.009 0.000 0.205 56 K C 1.880 178.481 176.600 0.002 0.000 1.050 56 K CA 1.192 57.456 56.287 -0.039 0.000 0.938 56 K CB -0.121 32.365 32.500 -0.023 0.000 0.718 56 K HN 0.436 nan 8.250 nan 0.000 0.442 57 E N 0.830 120.826 120.200 -0.340 0.000 2.077 57 E HA -0.155 4.190 4.350 -0.009 0.000 0.193 57 E C 2.093 178.662 176.600 -0.052 0.000 0.989 57 E CA 1.112 57.374 56.400 -0.230 0.000 0.800 57 E CB -0.129 29.257 29.700 -0.524 0.000 0.746 57 E HN 0.296 nan 8.360 nan 0.000 0.452 58 A N 1.589 124.362 122.820 -0.078 0.000 1.933 58 A HA -0.131 4.183 4.320 -0.009 0.000 0.218 58 A C 2.291 179.917 177.584 0.069 0.000 1.175 58 A CA 1.125 53.159 52.037 -0.004 0.000 0.628 58 A CB -0.687 18.305 19.000 -0.014 0.000 0.814 58 A HN 0.272 nan 8.150 nan 0.000 0.444 59 L N -0.611 120.653 121.223 0.068 0.000 2.017 59 L HA -0.131 4.204 4.340 -0.009 0.000 0.208 59 L C 2.726 179.682 176.870 0.143 0.000 1.073 59 L CA 1.786 56.691 54.840 0.108 0.000 0.745 59 L CB -0.404 41.606 42.059 -0.083 0.000 0.894 59 L HN 0.356 nan 8.230 nan 0.000 0.432 60 A N 0.087 122.986 122.820 0.132 0.000 1.883 60 A HA -0.263 4.051 4.320 -0.009 0.000 0.217 60 A C 2.282 179.928 177.584 0.104 0.000 1.186 60 A CA 2.164 54.270 52.037 0.115 0.000 0.624 60 A CB -0.544 18.566 19.000 0.183 0.000 0.822 60 A HN 0.528 nan 8.150 nan 0.000 0.444 61 K N -0.364 120.094 120.400 0.097 0.000 2.063 61 K HA -0.082 4.233 4.320 -0.009 0.000 0.208 61 K C 2.231 178.882 176.600 0.085 0.000 1.048 61 K CA 1.153 57.485 56.287 0.075 0.000 0.928 61 K CB -0.364 32.168 32.500 0.053 0.000 0.713 61 K HN 0.446 nan 8.250 nan 0.000 0.442 62 A N 1.080 123.973 122.820 0.123 0.000 2.024 62 A HA -0.107 4.208 4.320 -0.009 0.000 0.220 62 A C 1.823 179.481 177.584 0.124 0.000 1.164 62 A CA 1.223 53.340 52.037 0.133 0.000 0.643 62 A CB -0.406 18.722 19.000 0.213 0.000 0.806 62 A HN 0.200 nan 8.150 nan 0.000 0.451 63 L N -1.432 119.882 121.223 0.152 0.000 2.628 63 L HA 0.251 4.586 4.340 -0.009 0.000 0.229 63 L C 1.520 178.430 176.870 0.067 0.000 1.137 63 L CA 0.409 55.323 54.840 0.123 0.000 0.909 63 L CB -0.085 42.072 42.059 0.163 0.000 1.137 63 L HN 0.539 nan 8.230 nan 0.000 0.470 64 G N 0.362 109.196 108.800 0.056 0.000 2.143 64 G HA2 -0.299 3.656 3.960 -0.009 0.000 0.248 64 G HA3 -0.299 3.656 3.960 -0.009 0.000 0.248 64 G C 0.715 175.633 174.900 0.029 0.000 0.991 64 G CA 0.299 45.420 45.100 0.036 0.000 0.689 64 G HN 0.649 nan 8.290 nan 0.000 0.522 65 A N -0.605 122.235 122.820 0.033 0.000 2.208 65 A HA 0.065 4.380 4.320 -0.009 0.000 0.277 65 A C -0.112 177.468 177.584 -0.007 0.000 1.377 65 A CA 1.354 53.400 52.037 0.015 0.000 0.758 65 A CB -1.154 17.871 19.000 0.041 0.000 1.122 65 A HN 1.358 nan 8.150 nan 0.000 0.350 66 P HA 0.512 nan 4.420 nan 0.000 0.274 66 P C 0.357 177.625 177.300 -0.053 0.000 1.246 66 P CA 0.207 63.291 63.100 -0.026 0.000 0.795 66 P CB 0.681 32.368 31.700 -0.022 0.000 1.006 67 A N 0.127 122.921 122.820 -0.044 0.000 2.466 67 A HA 0.440 4.755 4.320 -0.009 0.000 0.238 67 A C 1.367 178.904 177.584 -0.080 0.000 1.074 67 A CA 0.680 52.683 52.037 -0.058 0.000 0.774 67 A CB -1.213 17.766 19.000 -0.036 0.000 1.015 67 A HN 0.961 nan 8.150 nan 0.000 0.498 68 G N -0.211 108.526 108.800 -0.105 0.000 2.176 68 G HA2 -0.172 3.783 3.960 -0.009 0.000 0.232 68 G HA3 -0.172 3.783 3.960 -0.009 0.000 0.232 68 G C 0.091 174.895 174.900 -0.160 0.000 0.986 68 G CA 0.150 45.184 45.100 -0.110 0.000 0.643 68 G HN 0.782 nan 8.290 nan 0.000 0.522 69 L N 1.289 122.371 121.223 -0.235 0.000 2.367 69 L HA 0.483 4.818 4.340 -0.009 0.000 0.275 69 L C 0.887 177.483 176.870 -0.456 0.000 1.129 69 L CA -0.364 54.283 54.840 -0.322 0.000 0.839 69 L CB 0.857 42.678 42.059 -0.397 0.000 1.133 69 L HN 0.057 nan 8.230 nan 0.000 0.453 70 L N 2.284 123.303 121.223 -0.339 0.000 2.307 70 L HA 0.170 4.504 4.340 -0.009 0.000 0.282 70 L C 0.393 177.099 176.870 -0.272 0.000 1.051 70 L CA -0.374 54.285 54.840 -0.302 0.000 0.804 70 L CB 1.458 43.441 42.059 -0.126 0.000 1.197 70 L HN 0.719 nan 8.230 nan 0.000 0.431 71 W N 0.341 121.624 121.300 -0.027 0.000 2.425 71 W HA -0.150 4.505 4.660 -0.007 0.000 0.277 71 W C 2.368 178.867 176.519 -0.033 0.000 1.231 71 W CA 0.836 58.157 57.345 -0.041 0.000 1.248 71 W CB -0.157 29.272 29.460 -0.052 0.000 1.117 71 W HN 0.663 nan 8.180 nan 0.000 0.568 72 T N -3.555 111.094 114.554 0.157 0.000 3.160 72 T HA -0.056 4.289 4.350 -0.009 0.000 0.257 72 T C 0.837 175.574 174.700 0.061 0.000 1.147 72 T CA 0.826 62.992 62.100 0.109 0.000 1.064 72 T CB -0.199 68.719 68.868 0.084 0.000 0.949 72 T HN -0.062 nan 8.240 nan 0.000 0.526 73 D N 1.588 122.002 120.400 0.024 0.000 2.349 73 D HA 0.409 5.043 4.640 -0.009 0.000 0.214 73 D C 0.339 176.625 176.300 -0.023 0.000 1.063 73 D CA 0.019 54.013 54.000 -0.011 0.000 0.847 73 D CB 0.453 41.225 40.800 -0.046 0.000 0.933 73 D HN 0.595 nan 8.370 nan 0.000 0.513 74 A N 0.716 123.545 122.820 0.015 0.000 2.330 74 A HA 0.505 4.820 4.320 -0.009 0.000 0.313 74 A C -0.468 177.149 177.584 0.055 0.000 1.124 74 A CA -0.608 51.420 52.037 -0.015 0.000 0.774 74 A CB 1.588 20.578 19.000 -0.016 0.000 1.198 74 A HN -0.021 nan 8.150 nan 0.000 0.465 75 E N 2.589 122.819 120.200 0.050 0.000 2.199 75 E HA 0.523 4.868 4.350 -0.009 0.000 0.265 75 E C -1.539 175.151 176.600 0.150 0.000 0.882 75 E CA -0.545 55.931 56.400 0.126 0.000 0.759 75 E CB 1.760 31.541 29.700 0.135 0.000 1.148 75 E HN 0.390 nan 8.360 nan 0.000 0.412 76 V N 6.669 126.671 119.914 0.147 0.000 2.385 76 V HA 0.295 4.410 4.120 -0.009 0.000 0.269 76 V C 0.072 176.274 176.094 0.180 0.000 1.043 76 V CA -0.434 61.925 62.300 0.099 0.000 0.906 76 V CB -0.111 31.746 31.823 0.057 0.000 0.995 76 V HN 0.537 nan 8.190 nan 0.000 0.467 77 W N 4.446 125.751 121.300 0.009 0.000 2.804 77 W HA 0.895 5.549 4.660 -0.010 0.000 0.352 77 W C -1.540 174.984 176.519 0.009 0.000 1.153 77 W CA -1.322 56.029 57.345 0.010 0.000 1.119 77 W CB 1.231 30.696 29.460 0.008 0.000 1.448 77 W HN 0.240 nan 8.180 nan 0.000 0.600 78 V N 1.695 121.727 119.914 0.197 0.000 2.525 78 V HA 0.162 4.276 4.120 -0.009 0.000 0.299 78 V C -0.021 176.133 176.094 0.100 0.000 1.034 78 V CA -0.883 61.414 62.300 -0.006 0.000 0.863 78 V CB 1.397 33.243 31.823 0.039 0.000 0.999 78 V HN 0.537 nan 8.190 nan 0.000 0.423 79 E N 2.266 122.416 120.200 -0.083 0.000 2.408 79 E HA 0.301 4.646 4.350 -0.009 0.000 0.259 79 E C 1.362 178.004 176.600 0.070 0.000 1.110 79 E CA 0.300 56.734 56.400 0.058 0.000 0.929 79 E CB 1.005 30.682 29.700 -0.038 0.000 0.971 79 E HN 0.800 nan 8.360 nan 0.000 0.438 80 A N 2.466 125.342 122.820 0.093 0.000 1.903 80 A HA -0.226 4.088 4.320 -0.009 0.000 0.219 80 A C 2.093 179.697 177.584 0.034 0.000 1.191 80 A CA 2.199 54.273 52.037 0.062 0.000 0.638 80 A CB -1.247 17.789 19.000 0.060 0.000 0.823 80 A HN 0.785 nan 8.150 nan 0.000 0.451 81 G N -2.410 106.404 108.800 0.022 0.000 2.625 81 G HA2 0.285 4.239 3.960 -0.009 0.000 0.214 81 G HA3 0.285 4.239 3.960 -0.009 0.000 0.214 81 G C 1.245 176.142 174.900 -0.004 0.000 1.132 81 G CA 1.019 46.123 45.100 0.008 0.000 0.782 81 G HN 1.807 nan 8.290 nan 0.000 0.538 82 G N -0.808 107.986 108.800 -0.009 0.000 2.201 82 G HA2 -0.238 3.717 3.960 -0.009 0.000 0.212 82 G HA3 -0.238 3.717 3.960 -0.009 0.000 0.212 82 G C 0.475 175.345 174.900 -0.050 0.000 0.994 82 G CA 0.202 45.291 45.100 -0.019 0.000 0.644 82 G HN 0.730 nan 8.290 nan 0.000 0.508 83 R N 1.978 122.434 120.500 -0.074 0.000 2.442 83 R HA 0.432 4.767 4.340 -0.009 0.000 0.291 83 R C -2.125 174.057 176.300 -0.197 0.000 1.069 83 R CA -0.922 55.108 56.100 -0.116 0.000 1.022 83 R CB 0.623 30.855 30.300 -0.112 0.000 0.976 83 R HN 0.176 nan 8.270 nan 0.000 0.443 84 P HA 0.247 nan 4.420 nan 0.000 0.278 84 P C -1.186 175.900 177.300 -0.358 0.000 1.238 84 P CA -0.309 62.646 63.100 -0.243 0.000 0.794 84 P CB 1.214 32.828 31.700 -0.144 0.000 0.955 85 R N 1.718 121.883 120.500 -0.557 0.000 2.771 85 R HA 0.574 4.908 4.340 -0.009 0.000 0.274 85 R C -0.539 175.514 176.300 -0.412 0.000 0.987 85 R CA -1.057 54.653 56.100 -0.649 0.000 0.908 85 R CB 1.558 30.998 30.300 -1.432 0.000 1.213 85 R HN 0.496 nan 8.270 nan 0.000 0.468 86 L N 1.681 122.808 121.223 -0.159 0.000 2.309 86 L HA 0.580 4.915 4.340 -0.009 0.000 0.282 86 L C 0.309 177.235 176.870 0.092 0.000 1.036 86 L CA -0.633 54.168 54.840 -0.066 0.000 0.806 86 L CB 1.520 43.455 42.059 -0.206 0.000 1.220 86 L HN 0.310 nan 8.230 nan 0.000 0.429 87 R N 2.755 123.337 120.500 0.138 0.000 2.561 87 R HA 0.698 5.033 4.340 -0.009 0.000 0.297 87 R C -1.396 174.880 176.300 -0.040 0.000 0.969 87 R CA -0.584 55.591 56.100 0.125 0.000 0.879 87 R CB 2.001 32.411 30.300 0.183 0.000 1.178 87 R HN 0.481 nan 8.270 nan 0.000 0.445 88 V N 0.650 120.515 119.914 -0.082 0.000 2.628 88 V HA 0.816 4.930 4.120 -0.009 0.000 0.306 88 V C -0.386 175.694 176.094 -0.023 0.000 1.045 88 V CA -0.374 61.861 62.300 -0.109 0.000 0.905 88 V CB 1.638 33.337 31.823 -0.206 0.000 0.997 88 V HN 0.965 nan 8.190 nan 0.000 0.436 89 T N 0.294 114.833 114.554 -0.024 0.000 2.838 89 T HA 0.864 5.209 4.350 -0.009 0.000 0.292 89 T C 0.808 175.501 174.700 -0.011 0.000 1.113 89 T CA 0.230 62.326 62.100 -0.007 0.000 1.008 89 T CB 1.091 69.954 68.868 -0.007 0.000 1.259 89 T HN 2.439 nan 8.240 nan 0.000 0.520 90 G N 1.522 110.318 108.800 -0.006 0.000 2.685 90 G HA2 -0.410 3.545 3.960 -0.009 0.000 0.329 90 G HA3 -0.410 3.545 3.960 -0.009 0.000 0.329 90 G C 1.320 176.209 174.900 -0.017 0.000 1.271 90 G CA 2.598 47.690 45.100 -0.012 0.000 1.003 90 G HN 2.068 nan 8.290 nan 0.000 0.549 91 T N -1.454 113.079 114.554 -0.035 0.000 2.788 91 T HA 0.007 4.351 4.350 -0.009 0.000 0.268 91 T C 2.341 177.017 174.700 -0.041 0.000 1.044 91 T CA 2.886 64.959 62.100 -0.046 0.000 1.139 91 T CB -0.446 68.374 68.868 -0.080 0.000 0.867 91 T HN 0.799 nan 8.240 nan 0.000 0.454 92 V N 2.047 121.932 119.914 -0.049 0.000 2.379 92 V HA 0.054 4.169 4.120 -0.009 0.000 0.245 92 V C 3.264 179.376 176.094 0.030 0.000 1.044 92 V CA 1.325 63.602 62.300 -0.038 0.000 1.036 92 V CB -1.376 30.392 31.823 -0.092 0.000 0.664 92 V HN 0.668 nan 8.190 nan 0.000 0.453 93 A N 0.213 123.050 122.820 0.029 0.000 1.940 93 A HA -0.139 4.176 4.320 -0.009 0.000 0.219 93 A C 2.413 180.040 177.584 0.072 0.000 1.176 93 A CA 2.143 54.225 52.037 0.076 0.000 0.631 93 A CB -0.728 18.304 19.000 0.052 0.000 0.814 93 A HN 0.559 nan 8.150 nan 0.000 0.446 94 A N -0.266 122.576 122.820 0.037 0.000 1.898 94 A HA -0.122 4.193 4.320 -0.009 0.000 0.216 94 A C 2.180 179.786 177.584 0.036 0.000 1.181 94 A CA 2.065 54.119 52.037 0.029 0.000 0.620 94 A CB -0.417 18.588 19.000 0.009 0.000 0.819 94 A HN 0.460 nan 8.150 nan 0.000 0.442 95 R N 0.358 120.881 120.500 0.038 0.000 2.075 95 R HA 0.013 4.348 4.340 -0.009 0.000 0.232 95 R C 2.093 178.441 176.300 0.081 0.000 1.126 95 R CA 1.923 58.050 56.100 0.046 0.000 0.963 95 R CB -0.986 29.335 30.300 0.035 0.000 0.858 95 R HN 0.369 nan 8.270 nan 0.000 0.435 96 A N 0.338 123.241 122.820 0.139 0.000 1.908 96 A HA -0.052 4.263 4.320 -0.009 0.000 0.218 96 A C 2.384 180.018 177.584 0.083 0.000 1.181 96 A CA 1.856 53.999 52.037 0.177 0.000 0.627 96 A CB -1.077 18.138 19.000 0.359 0.000 0.818 96 A HN 0.490 nan 8.150 nan 0.000 0.445 97 A N -0.514 122.350 122.820 0.073 0.000 1.933 97 A HA -0.178 4.137 4.320 -0.009 0.000 0.218 97 A C 2.005 179.603 177.584 0.022 0.000 1.175 97 A CA 1.727 53.788 52.037 0.040 0.000 0.628 97 A CB -0.535 18.488 19.000 0.037 0.000 0.814 97 A HN 0.671 nan 8.150 nan 0.000 0.444 98 E N -0.215 120.000 120.200 0.024 0.000 2.118 98 E HA -0.159 4.185 4.350 -0.009 0.000 0.195 98 E C 1.501 178.105 176.600 0.007 0.000 0.992 98 E CA 1.160 57.568 56.400 0.014 0.000 0.804 98 E CB -0.138 29.571 29.700 0.014 0.000 0.741 98 E HN 0.660 nan 8.360 nan 0.000 0.458 99 L N -1.064 120.163 121.223 0.007 0.000 2.585 99 L HA 0.238 4.573 4.340 -0.009 0.000 0.226 99 L C 1.281 178.134 176.870 -0.027 0.000 1.113 99 L CA 0.351 55.186 54.840 -0.009 0.000 0.876 99 L CB 0.444 42.498 42.059 -0.008 0.000 1.072 99 L HN 0.337 nan 8.230 nan 0.000 0.468 100 G N 0.827 109.614 108.800 -0.023 0.000 2.149 100 G HA2 -0.229 3.726 3.960 -0.009 0.000 0.235 100 G HA3 -0.229 3.726 3.960 -0.009 0.000 0.235 100 G C 0.085 174.943 174.900 -0.070 0.000 1.018 100 G CA -0.075 45.004 45.100 -0.035 0.000 0.728 100 G HN 0.084 nan 8.290 nan 0.000 0.508 101 V N 0.247 120.105 119.914 -0.094 0.000 2.470 101 V HA 0.530 4.645 4.120 -0.009 0.000 0.276 101 V C 1.350 177.346 176.094 -0.164 0.000 1.040 101 V CA 0.904 63.076 62.300 -0.213 0.000 1.008 101 V CB 1.109 32.713 31.823 -0.366 0.000 0.990 101 V HN 0.878 nan 8.190 nan 0.000 0.477 102 A N 3.950 126.660 122.820 -0.184 0.000 2.108 102 A HA 0.402 4.716 4.320 -0.009 0.000 0.206 102 A C 1.045 178.555 177.584 -0.124 0.000 1.212 102 A CA 0.440 52.417 52.037 -0.100 0.000 0.843 102 A CB 0.417 19.383 19.000 -0.058 0.000 0.902 102 A HN 0.675 nan 8.150 nan 0.000 0.477 103 S N -1.501 114.033 115.700 -0.276 0.000 2.541 103 S HA 0.591 5.056 4.470 -0.009 0.000 0.280 103 S C -2.136 172.132 174.600 -0.554 0.000 1.112 103 S CA -0.495 57.539 58.200 -0.276 0.000 0.925 103 S CB 0.684 63.787 63.200 -0.162 0.000 1.067 103 S HN 0.322 nan 8.310 nan 0.000 0.479 104 W N 3.299 124.403 121.300 -0.327 0.000 2.632 104 W HA 0.573 5.228 4.660 -0.007 0.000 0.328 104 W C -0.093 176.093 176.519 -0.555 0.000 1.044 104 W CA -0.564 56.603 57.345 -0.296 0.000 1.225 104 W CB 1.245 30.633 29.460 -0.120 0.000 1.396 104 W HN 0.558 nan 8.180 nan 0.000 0.499 105 H N 2.069 121.275 119.070 0.228 0.000 2.667 105 H HA 0.649 5.199 4.556 -0.009 0.000 0.353 105 H C -1.114 174.277 175.328 0.105 0.000 1.072 105 H CA -0.784 55.330 56.048 0.110 0.000 1.214 105 H CB 2.215 32.004 29.762 0.045 0.000 1.600 105 H HN 0.290 nan 8.280 nan 0.000 0.527 106 V N 1.867 121.864 119.914 0.138 0.000 2.925 106 V HA 0.589 4.703 4.120 -0.009 0.000 0.311 106 V C -0.918 175.184 176.094 0.014 0.000 1.104 106 V CA -0.352 61.987 62.300 0.064 0.000 0.954 106 V CB 2.409 34.241 31.823 0.015 0.000 1.022 106 V HN 0.804 nan 8.190 nan 0.000 0.427 107 S N 5.132 120.829 115.700 -0.006 0.000 2.546 107 S HA 0.829 5.294 4.470 -0.009 0.000 0.274 107 S C -1.562 173.002 174.600 -0.061 0.000 1.121 107 S CA -0.618 57.559 58.200 -0.039 0.000 0.887 107 S CB 1.509 64.689 63.200 -0.033 0.000 1.094 107 S HN 0.733 nan 8.310 nan 0.000 0.474 108 L N 2.234 123.399 121.223 -0.096 0.000 2.354 108 L HA 0.823 5.157 4.340 -0.009 0.000 0.264 108 L C -0.309 176.435 176.870 -0.209 0.000 1.008 108 L CA -0.780 53.977 54.840 -0.138 0.000 0.819 108 L CB 2.160 44.130 42.059 -0.148 0.000 1.339 108 L HN 0.638 nan 8.230 nan 0.000 0.420 109 S N -0.102 115.447 115.700 -0.252 0.000 2.537 109 S HA 0.735 5.200 4.470 -0.009 0.000 0.270 109 S C -1.822 172.594 174.600 -0.306 0.000 1.142 109 S CA -0.605 57.414 58.200 -0.301 0.000 0.870 109 S CB 1.182 64.299 63.200 -0.139 0.000 1.112 109 S HN 0.766 nan 8.310 nan 0.000 0.466 110 H N 0.426 119.484 119.070 -0.020 0.000 3.017 110 H HA 0.879 5.432 4.556 -0.006 0.000 0.340 110 H C -0.570 174.752 175.328 -0.011 0.000 1.014 110 H CA -0.659 55.379 56.048 -0.017 0.000 1.341 110 H CB 0.794 30.545 29.762 -0.019 0.000 1.739 110 H HN 0.752 nan 8.280 nan 0.000 0.506 111 A N 1.786 124.679 122.820 0.120 0.000 2.612 111 A HA 0.772 5.087 4.320 -0.009 0.000 0.293 111 A C 0.279 177.892 177.584 0.047 0.000 1.075 111 A CA -0.615 51.466 52.037 0.073 0.000 0.680 111 A CB 0.683 19.710 19.000 0.046 0.000 1.279 111 A HN 1.981 nan 8.150 nan 0.000 0.411 112 A N -0.453 122.387 122.820 0.033 0.000 2.799 112 A HA 0.292 4.607 4.320 -0.009 0.000 0.287 112 A C 2.063 179.662 177.584 0.025 0.000 1.484 112 A CA 2.245 54.296 52.037 0.024 0.000 0.813 112 A CB -1.804 17.208 19.000 0.020 0.000 1.009 112 A HN 3.174 nan 8.150 nan 0.000 0.545 113 G N -2.240 106.576 108.800 0.028 0.000 2.179 113 G HA2 -0.150 3.805 3.960 -0.009 0.000 0.260 113 G HA3 -0.150 3.805 3.960 -0.009 0.000 0.260 113 G C 0.303 175.225 174.900 0.037 0.000 0.977 113 G CA 0.740 45.856 45.100 0.028 0.000 0.641 113 G HN 2.484 nan 8.290 nan 0.000 0.533 114 I N -2.216 118.380 120.570 0.044 0.000 2.530 114 I HA 0.905 5.070 4.170 -0.009 0.000 0.297 114 I C 0.026 176.181 176.117 0.064 0.000 1.011 114 I CA -1.043 60.284 61.300 0.045 0.000 1.107 114 I CB 2.331 40.351 38.000 0.032 0.000 1.285 114 I HN 0.441 nan 8.210 nan 0.000 0.436 115 A N 4.073 126.926 122.820 0.054 0.000 2.330 115 A HA 0.838 5.153 4.320 -0.009 0.000 0.327 115 A C -0.422 177.166 177.584 0.006 0.000 1.155 115 A CA -0.488 51.586 52.037 0.062 0.000 0.803 115 A CB 1.204 20.240 19.000 0.060 0.000 1.208 115 A HN 0.768 nan 8.150 nan 0.000 0.477 116 S N -0.092 115.596 115.700 -0.020 0.000 2.542 116 S HA 0.872 5.337 4.470 -0.009 0.000 0.293 116 S C -0.458 174.106 174.600 -0.060 0.000 1.089 116 S CA -0.110 58.066 58.200 -0.039 0.000 0.961 116 S CB 1.878 65.058 63.200 -0.033 0.000 1.062 116 S HN 1.648 nan 8.310 nan 0.000 0.483 117 A N 1.634 124.421 122.820 -0.056 0.000 2.486 117 A HA 0.827 5.141 4.320 -0.009 0.000 0.300 117 A C -1.451 176.113 177.584 -0.032 0.000 1.048 117 A CA -0.609 51.396 52.037 -0.053 0.000 0.696 117 A CB 1.307 20.269 19.000 -0.064 0.000 1.278 117 A HN 0.600 nan 8.150 nan 0.000 0.405 118 V N 1.523 121.428 119.914 -0.015 0.000 2.604 118 V HA 0.661 4.776 4.120 -0.009 0.000 0.305 118 V C -0.670 175.449 176.094 0.042 0.000 1.043 118 V CA -0.501 61.805 62.300 0.009 0.000 0.888 118 V CB 1.818 33.644 31.823 0.005 0.000 0.995 118 V HN 0.760 nan 8.190 nan 0.000 0.429 119 V N 5.794 125.754 119.914 0.077 0.000 2.638 119 V HA 0.574 4.688 4.120 -0.009 0.000 0.306 119 V C -0.589 175.605 176.094 0.166 0.000 1.052 119 V CA -0.418 61.973 62.300 0.152 0.000 0.885 119 V CB 2.024 33.961 31.823 0.190 0.000 0.999 119 V HN 0.694 nan 8.190 nan 0.000 0.424 120 I N 3.524 124.213 120.570 0.198 0.000 2.465 120 I HA 0.760 4.924 4.170 -0.009 0.000 0.291 120 I C 0.189 176.356 176.117 0.085 0.000 1.014 120 I CA -0.688 60.692 61.300 0.133 0.000 1.093 120 I CB 2.032 40.095 38.000 0.105 0.000 1.267 120 I HN 0.676 nan 8.210 nan 0.000 0.431 121 A N 5.640 128.389 122.820 -0.119 0.000 2.292 121 A HA 0.668 4.983 4.320 -0.009 0.000 0.319 121 A C -0.549 176.853 177.584 -0.304 0.000 1.206 121 A CA -0.356 51.369 52.037 -0.520 0.000 0.835 121 A CB 1.062 19.645 19.000 -0.695 0.000 1.164 121 A HN 0.796 nan 8.150 nan 0.000 0.505 122 E N 1.613 121.622 120.200 -0.319 0.000 2.317 122 E HA 0.685 5.030 4.350 -0.009 0.000 0.270 122 E C -0.217 176.276 176.600 -0.178 0.000 0.885 122 E CA -0.465 55.843 56.400 -0.153 0.000 0.760 122 E CB 2.223 31.922 29.700 -0.001 0.000 1.227 122 E HN 1.080 nan 8.360 nan 0.000 0.434 123 G N 0.000 108.733 108.800 -0.112 0.000 5.446 123 G HA2 0.000 3.955 3.960 -0.009 0.000 0.244 123 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 123 G CA 0.000 45.044 45.100 -0.093 0.000 0.502 123 G HN 0.000 nan 8.290 nan 0.000 0.925