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 1l0v_1_D DATA FIRST_RESID 0 DATA SEQUENCE MINPNPKRSD EPVFWGLFGA GGMWSAIIAP VMILLVGILL PLGLFPGDAL DATA SEQUENCE SYERVLAFAQ SFIGRVFLFL MIVLPLWCGL HRMHHAMHDL KIHVPAGKWV DATA SEQUENCE FYGLAAILTV VTLIGVVTI 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.301 176.300 0.002 0.000 1.140 0 M CA 0.000 55.301 55.300 0.002 0.000 0.988 0 M CB 0.000 32.601 32.600 0.002 0.000 1.302 1 I N 2.845 123.416 120.570 0.001 0.000 2.533 1 I HA 0.070 4.240 4.170 0.000 0.000 0.284 1 I C 0.762 176.879 176.117 0.000 0.000 1.109 1 I CA -0.196 61.104 61.300 0.000 0.000 1.412 1 I CB 0.404 38.403 38.000 -0.001 0.000 1.396 1 I HN 0.713 nan 8.210 nan 0.000 0.543 2 N N 9.804 128.505 118.700 0.001 0.000 2.217 2 N HA -0.080 4.660 4.740 0.000 0.000 0.268 2 N C -1.305 174.205 175.510 -0.000 0.000 1.290 2 N CA -0.570 52.481 53.050 0.001 0.000 0.831 2 N CB 0.948 39.436 38.487 0.002 0.000 1.057 2 N HN 0.424 nan 8.380 nan 0.000 0.481 3 P HA -0.016 nan 4.420 nan 0.000 0.231 3 P C -0.299 177.000 177.300 -0.001 0.000 1.168 3 P CA 0.766 63.866 63.100 -0.001 0.000 0.779 3 P CB 0.357 32.057 31.700 -0.000 0.000 0.844 4 N N 0.507 119.206 118.700 -0.000 0.000 2.726 4 N HA 0.207 4.948 4.740 0.000 0.000 0.253 4 N C -2.670 172.840 175.510 0.000 0.000 1.530 4 N CA -1.737 51.313 53.050 -0.001 0.000 0.772 4 N CB 0.668 39.155 38.487 0.000 0.000 1.220 4 N HN -0.099 nan 8.380 nan 0.000 0.508 5 P HA 0.094 nan 4.420 nan 0.000 0.273 5 P C -0.754 176.546 177.300 0.001 0.000 1.250 5 P CA -0.280 62.820 63.100 0.000 0.000 0.793 5 P CB 1.001 32.699 31.700 -0.003 0.000 1.011 6 K N 1.454 121.856 120.400 0.004 0.000 2.205 6 K HA 0.139 4.459 4.320 0.000 0.000 0.279 6 K C 0.384 176.985 176.600 0.001 0.000 1.027 6 K CA -0.616 55.675 56.287 0.005 0.000 0.932 6 K CB 0.725 33.232 32.500 0.012 0.000 1.032 6 K HN 0.416 nan 8.250 nan 0.000 0.466 7 R N 2.457 122.955 120.500 -0.002 0.000 2.623 7 R HA -0.019 4.322 4.340 0.000 0.000 0.271 7 R C -0.323 175.974 176.300 -0.005 0.000 1.043 7 R CA 0.164 56.259 56.100 -0.008 0.000 1.083 7 R CB 0.692 30.985 30.300 -0.012 0.000 0.974 7 R HN 0.614 nan 8.270 nan 0.000 0.436 8 S N 0.549 116.244 115.700 -0.008 0.000 2.672 8 S HA 0.098 4.568 4.470 0.000 0.000 0.276 8 S C 0.349 174.942 174.600 -0.010 0.000 1.207 8 S CA -0.582 57.621 58.200 0.004 0.000 1.002 8 S CB 1.043 64.251 63.200 0.012 0.000 0.998 8 S HN 0.809 nan 8.310 nan 0.000 0.542 9 D N 0.798 121.195 120.400 -0.005 0.000 2.369 9 D HA 0.070 4.711 4.640 0.000 0.000 0.211 9 D C 0.902 177.153 176.300 -0.082 0.000 1.077 9 D CA -0.109 53.850 54.000 -0.068 0.000 0.842 9 D CB -0.072 40.672 40.800 -0.094 0.000 0.947 9 D HN 0.471 nan 8.370 nan 0.000 0.509 10 E N 1.502 121.731 120.200 0.049 0.000 2.147 10 E HA -0.147 4.203 4.350 0.000 0.000 0.199 10 E C -0.587 176.093 176.600 0.133 0.000 1.005 10 E CA 1.150 57.651 56.400 0.170 0.000 0.810 10 E CB -1.288 28.517 29.700 0.174 0.000 0.736 10 E HN 0.418 nan 8.360 nan 0.000 0.460 11 P HA -0.110 nan 4.420 nan 0.000 0.220 11 P C 1.711 179.046 177.300 0.058 0.000 1.144 11 P CA 0.851 64.016 63.100 0.109 0.000 0.800 11 P CB 0.051 31.772 31.700 0.035 0.000 0.772 12 V N -0.877 118.943 119.914 -0.158 0.000 2.273 12 V HA -0.183 3.937 4.120 0.000 0.000 0.242 12 V C 2.414 178.362 176.094 -0.243 0.000 1.035 12 V CA 1.702 63.817 62.300 -0.309 0.000 1.013 12 V CB -1.359 30.111 31.823 -0.587 0.000 0.652 12 V HN -0.096 nan 8.190 nan 0.000 0.452 13 F N -0.937 119.017 119.950 0.006 0.000 2.126 13 F HA -0.198 4.329 4.527 0.000 0.000 0.299 13 F C 2.175 178.050 175.800 0.124 0.000 1.096 13 F CA 1.328 59.366 58.000 0.063 0.000 1.255 13 F CB -1.176 37.897 39.000 0.121 0.000 0.997 13 F HN 0.270 nan 8.300 nan 0.000 0.479 14 W N 1.476 122.870 121.300 0.157 0.000 2.335 14 W HA -0.081 4.579 4.660 0.001 0.000 0.311 14 W C 2.528 179.116 176.519 0.115 0.000 1.213 14 W CA 2.135 59.541 57.345 0.101 0.000 1.274 14 W CB -1.044 28.496 29.460 0.133 0.000 1.148 14 W HN 0.057 nan 8.180 nan 0.000 0.498 15 G N 0.902 109.778 108.800 0.127 0.000 2.586 15 G HA2 -0.339 3.621 3.960 0.000 0.000 0.218 15 G HA3 -0.339 3.621 3.960 0.000 0.000 0.218 15 G C 1.573 176.361 174.900 -0.186 0.000 1.216 15 G CA 1.851 46.888 45.100 -0.105 0.000 0.786 15 G HN 0.341 nan 8.290 nan 0.000 0.583 16 L N -0.428 120.732 121.223 -0.105 0.000 1.956 16 L HA -0.108 4.232 4.340 0.000 0.000 0.216 16 L C 2.652 179.498 176.870 -0.041 0.000 1.073 16 L CA 1.876 56.653 54.840 -0.106 0.000 0.762 16 L CB -0.860 41.131 42.059 -0.114 0.000 0.889 16 L HN 0.292 nan 8.230 nan 0.000 0.433 17 F N 1.168 121.042 119.950 -0.127 0.000 2.176 17 F HA -0.230 4.297 4.527 0.000 0.000 0.301 17 F C 2.003 177.647 175.800 -0.261 0.000 1.071 17 F CA 1.559 59.452 58.000 -0.180 0.000 1.289 17 F CB -0.749 37.959 39.000 -0.486 0.000 1.028 17 F HN 0.002 nan 8.300 nan 0.000 0.494 18 G N -0.132 108.264 108.800 -0.674 0.000 2.434 18 G HA2 -0.150 3.810 3.960 0.000 0.000 0.214 18 G HA3 -0.150 3.810 3.960 0.000 0.000 0.214 18 G C 1.848 176.451 174.900 -0.494 0.000 1.202 18 G CA 0.970 45.571 45.100 -0.830 0.000 0.788 18 G HN 0.648 nan 8.290 nan 0.000 0.539 19 A N 0.778 123.404 122.820 -0.324 0.000 1.940 19 A HA 0.127 4.447 4.320 0.000 0.000 0.219 19 A C 2.653 180.169 177.584 -0.114 0.000 1.176 19 A CA 2.193 54.120 52.037 -0.182 0.000 0.631 19 A CB -1.021 17.890 19.000 -0.149 0.000 0.814 19 A HN 0.553 nan 8.150 nan 0.000 0.446 20 G N -0.605 108.115 108.800 -0.134 0.000 2.404 20 G HA2 0.054 4.014 3.960 0.000 0.000 0.215 20 G HA3 0.054 4.014 3.960 0.000 0.000 0.215 20 G C 1.549 176.417 174.900 -0.054 0.000 1.174 20 G CA 1.142 46.215 45.100 -0.044 0.000 0.780 20 G HN 0.709 nan 8.290 nan 0.000 0.537 21 G N 0.413 109.067 108.800 -0.243 0.000 2.450 21 G HA2 -0.195 3.765 3.960 0.000 0.000 0.220 21 G HA3 -0.195 3.765 3.960 0.000 0.000 0.220 21 G C 1.731 176.543 174.900 -0.147 0.000 1.130 21 G CA 1.385 46.337 45.100 -0.246 0.000 0.760 21 G HN 0.402 nan 8.290 nan 0.000 0.557 22 M N -0.554 118.960 119.600 -0.144 0.000 2.288 22 M HA 0.184 4.664 4.480 0.000 0.000 0.266 22 M C 2.052 178.340 176.300 -0.020 0.000 1.072 22 M CA 0.711 55.956 55.300 -0.093 0.000 1.132 22 M CB -0.436 32.102 32.600 -0.103 0.000 1.386 22 M HN 0.461 nan 8.290 nan 0.000 0.432 23 W N 0.491 121.710 121.300 -0.135 0.000 2.379 23 W HA -0.108 4.552 4.660 0.000 0.000 0.307 23 W C 1.986 178.448 176.519 -0.095 0.000 1.200 23 W CA 2.062 59.339 57.345 -0.114 0.000 1.297 23 W CB -0.954 28.427 29.460 -0.133 0.000 1.140 23 W HN 0.454 nan 8.180 nan 0.000 0.507 24 S N 0.473 116.278 115.700 0.175 0.000 2.555 24 S HA 0.103 4.573 4.470 0.000 0.000 0.230 24 S C 1.736 176.324 174.600 -0.021 0.000 0.978 24 S CA 0.818 59.074 58.200 0.092 0.000 0.934 24 S CB -0.323 62.949 63.200 0.120 0.000 0.766 24 S HN 0.213 nan 8.310 nan 0.000 0.533 25 A N 1.512 124.295 122.820 -0.062 0.000 1.956 25 A HA 0.424 4.744 4.320 0.000 0.000 0.212 25 A C 2.009 179.531 177.584 -0.103 0.000 1.188 25 A CA 0.459 52.454 52.037 -0.070 0.000 0.675 25 A CB -0.335 18.623 19.000 -0.070 0.000 0.845 25 A HN 0.529 nan 8.150 nan 0.000 0.455 26 I N -0.840 119.631 120.570 -0.165 0.000 2.494 26 I HA 0.026 4.197 4.170 0.000 0.000 0.250 26 I C 1.747 177.718 176.117 -0.244 0.000 1.112 26 I CA 1.018 62.201 61.300 -0.195 0.000 1.438 26 I CB 0.024 37.884 38.000 -0.233 0.000 1.111 26 I HN 0.171 nan 8.210 nan 0.000 0.431 27 I N 0.339 120.675 120.570 -0.390 0.000 3.941 27 I HA 0.112 4.282 4.170 0.000 0.000 0.321 27 I C 2.389 178.411 176.117 -0.159 0.000 1.284 27 I CA 0.218 61.299 61.300 -0.365 0.000 1.226 27 I CB 0.016 37.554 38.000 -0.770 0.000 1.045 27 I HN 0.046 nan 8.210 nan 0.000 0.420 28 A N 1.764 124.524 122.820 -0.100 0.000 1.968 28 A HA 0.053 4.373 4.320 0.000 0.000 0.217 28 A C -0.225 177.364 177.584 0.009 0.000 1.169 28 A CA 1.078 53.118 52.037 0.005 0.000 0.638 28 A CB -1.378 17.644 19.000 0.036 0.000 0.812 28 A HN 0.223 nan 8.150 nan 0.000 0.446 29 P HA -0.130 nan 4.420 nan 0.000 0.213 29 P C 1.833 179.134 177.300 0.001 0.000 1.170 29 P CA 1.242 64.339 63.100 -0.006 0.000 0.893 29 P CB -0.165 31.523 31.700 -0.019 0.000 0.784 30 V N -0.673 119.236 119.914 -0.009 0.000 2.282 30 V HA -0.301 3.820 4.120 0.000 0.000 0.249 30 V C 2.154 178.258 176.094 0.017 0.000 1.057 30 V CA 2.092 64.390 62.300 -0.003 0.000 1.032 30 V CB -1.023 30.790 31.823 -0.016 0.000 0.645 30 V HN 0.004 nan 8.190 nan 0.000 0.447 31 M N -0.733 118.896 119.600 0.048 0.000 2.117 31 M HA -0.132 4.348 4.480 0.000 0.000 0.262 31 M C 2.125 178.459 176.300 0.058 0.000 1.065 31 M CA 2.031 57.381 55.300 0.083 0.000 1.114 31 M CB -1.085 31.607 32.600 0.154 0.000 1.361 31 M HN 0.365 nan 8.290 nan 0.000 0.408 32 I N -0.253 120.345 120.570 0.047 0.000 2.493 32 I HA -0.263 3.907 4.170 0.000 0.000 0.254 32 I C 2.328 178.460 176.117 0.026 0.000 1.160 32 I CA 0.397 61.719 61.300 0.038 0.000 1.445 32 I CB -0.420 37.600 38.000 0.033 0.000 1.086 32 I HN 0.194 nan 8.210 nan 0.000 0.433 33 L N 0.927 122.162 121.223 0.019 0.000 1.988 33 L HA -0.159 4.181 4.340 0.000 0.000 0.207 33 L C 2.316 179.192 176.870 0.009 0.000 1.071 33 L CA 1.879 56.727 54.840 0.014 0.000 0.744 33 L CB -0.680 41.384 42.059 0.008 0.000 0.893 33 L HN 0.088 nan 8.230 nan 0.000 0.433 34 L N -1.398 119.824 121.223 -0.002 0.000 1.971 34 L HA -0.262 4.078 4.340 0.000 0.000 0.215 34 L C 2.373 179.223 176.870 -0.033 0.000 1.072 34 L CA 1.720 56.544 54.840 -0.027 0.000 0.758 34 L CB -0.734 41.296 42.059 -0.048 0.000 0.889 34 L HN 0.152 nan 8.230 nan 0.000 0.433 35 V N -0.594 119.315 119.914 -0.008 0.000 2.407 35 V HA -0.094 4.027 4.120 0.000 0.000 0.245 35 V C 2.354 178.454 176.094 0.010 0.000 1.041 35 V CA 1.817 64.116 62.300 -0.002 0.000 1.040 35 V CB -0.932 30.909 31.823 0.029 0.000 0.671 35 V HN 0.565 nan 8.190 nan 0.000 0.455 36 G N -1.256 107.556 108.800 0.020 0.000 2.683 36 G HA2 0.105 4.065 3.960 0.000 0.000 0.213 36 G HA3 0.105 4.065 3.960 0.000 0.000 0.213 36 G C 1.295 176.210 174.900 0.026 0.000 1.142 36 G CA 0.567 45.681 45.100 0.024 0.000 0.793 36 G HN 0.501 nan 8.290 nan 0.000 0.534 37 I N -1.107 119.479 120.570 0.025 0.000 3.746 37 I HA 0.225 4.396 4.170 0.000 0.000 0.262 37 I C 2.229 178.376 176.117 0.049 0.000 1.153 37 I CA -0.094 61.226 61.300 0.034 0.000 1.395 37 I CB -0.140 37.877 38.000 0.030 0.000 1.589 37 I HN -0.072 nan 8.210 nan 0.000 0.441 38 L N 0.734 121.986 121.223 0.048 0.000 1.989 38 L HA -0.224 4.116 4.340 0.000 0.000 0.211 38 L C 2.611 179.558 176.870 0.129 0.000 1.071 38 L CA 1.355 56.249 54.840 0.090 0.000 0.749 38 L CB -0.701 41.399 42.059 0.068 0.000 0.890 38 L HN 0.320 nan 8.230 nan 0.000 0.431 39 L N 1.566 122.792 121.223 0.005 0.000 1.944 39 L HA -0.127 4.214 4.340 0.000 0.000 0.218 39 L C -0.449 176.474 176.870 0.088 0.000 1.075 39 L CA 2.218 57.014 54.840 -0.075 0.000 0.767 39 L CB -1.926 40.056 42.059 -0.128 0.000 0.890 39 L HN 0.104 nan 8.230 nan 0.000 0.434 40 P HA -0.132 nan 4.420 nan 0.000 0.236 40 P C 1.119 178.482 177.300 0.104 0.000 1.172 40 P CA 1.296 64.447 63.100 0.085 0.000 0.759 40 P CB -0.043 31.690 31.700 0.054 0.000 0.843 41 L N -1.974 119.326 121.223 0.129 0.000 2.959 41 L HA 0.353 4.693 4.340 0.000 0.000 0.259 41 L C 1.578 178.523 176.870 0.125 0.000 1.185 41 L CA 0.312 55.215 54.840 0.104 0.000 0.998 41 L CB -0.452 41.652 42.059 0.076 0.000 1.337 41 L HN 0.024 nan 8.230 nan 0.000 0.555 42 G N 1.180 110.127 108.800 0.246 0.000 2.205 42 G HA2 -0.333 3.627 3.960 0.000 0.000 0.269 42 G HA3 -0.333 3.627 3.960 0.000 0.000 0.269 42 G C 0.657 175.548 174.900 -0.016 0.000 0.977 42 G CA 0.341 45.533 45.100 0.153 0.000 0.652 42 G HN 0.375 nan 8.290 nan 0.000 0.539 43 L N 0.574 121.903 121.223 0.177 0.000 3.461 43 L HA 0.374 4.714 4.340 0.000 0.000 0.246 43 L C 0.646 177.643 176.870 0.211 0.000 1.454 43 L CA 0.100 55.007 54.840 0.112 0.000 1.091 43 L CB -1.248 40.872 42.059 0.101 0.000 1.512 43 L HN 0.416 nan 8.230 nan 0.000 0.444 44 F N -1.349 118.597 119.950 -0.005 0.000 2.613 44 F HA 0.734 5.261 4.527 0.000 0.000 0.310 44 F C -2.616 173.178 175.800 -0.010 0.000 1.085 44 F CA -2.807 55.187 58.000 -0.011 0.000 0.945 44 F CB 0.472 39.463 39.000 -0.014 0.000 1.298 44 F HN -0.192 nan 8.300 nan 0.000 0.455 45 P HA 0.268 nan 4.420 nan 0.000 0.271 45 P C 0.658 177.957 177.300 -0.001 0.000 1.233 45 P CA 0.923 64.013 63.100 -0.017 0.000 0.764 45 P CB 0.817 32.532 31.700 0.024 0.000 0.825 46 G N 4.922 113.666 108.800 -0.094 0.000 2.665 46 G HA2 -0.301 3.659 3.960 0.000 0.000 0.326 46 G HA3 -0.301 3.659 3.960 0.000 0.000 0.326 46 G C 0.142 175.064 174.900 0.036 0.000 1.231 46 G CA 0.576 45.649 45.100 -0.044 0.000 0.992 46 G HN 0.562 nan 8.290 nan 0.000 0.549 47 D N 1.764 122.246 120.400 0.136 0.000 2.755 47 D HA 0.546 5.186 4.640 0.000 0.000 0.257 47 D C 1.763 178.201 176.300 0.229 0.000 1.291 47 D CA 0.723 54.861 54.000 0.230 0.000 0.836 47 D CB 0.197 41.078 40.800 0.134 0.000 1.059 47 D HN 0.618 nan 8.370 nan 0.000 0.486 48 A N -0.005 122.998 122.820 0.305 0.000 1.902 48 A HA -0.060 4.260 4.320 0.000 0.000 0.217 48 A C 1.504 179.057 177.584 -0.051 0.000 1.181 48 A CA 0.833 52.949 52.037 0.132 0.000 0.623 48 A CB -0.091 19.006 19.000 0.161 0.000 0.818 48 A HN 0.321 nan 8.150 nan 0.000 0.443 49 L N 1.200 122.259 121.223 -0.274 0.000 3.108 49 L HA 0.206 4.546 4.340 0.000 0.000 0.251 49 L C 0.096 176.800 176.870 -0.277 0.000 1.315 49 L CA -0.311 54.200 54.840 -0.548 0.000 1.048 49 L CB -0.083 41.272 42.059 -1.174 0.000 1.432 49 L HN 0.360 nan 8.230 nan 0.000 0.543 50 S N -2.386 113.310 115.700 -0.006 0.000 2.578 50 S HA 0.197 4.667 4.470 0.000 0.000 0.283 50 S C 0.913 175.564 174.600 0.086 0.000 1.195 50 S CA -0.634 57.631 58.200 0.109 0.000 1.050 50 S CB 1.555 64.858 63.200 0.171 0.000 1.012 50 S HN 0.330 nan 8.310 nan 0.000 0.511 51 Y N 2.324 122.642 120.300 0.030 0.000 2.073 51 Y HA -0.366 4.184 4.550 0.000 0.000 0.270 51 Y C 1.943 177.865 175.900 0.037 0.000 1.226 51 Y CA 2.785 60.904 58.100 0.030 0.000 1.117 51 Y CB -0.700 37.781 38.460 0.034 0.000 0.939 51 Y HN 0.841 nan 8.280 nan 0.000 0.504 52 E N -0.111 120.127 120.200 0.063 0.000 2.058 52 E HA -0.223 4.127 4.350 0.000 0.000 0.194 52 E C 2.417 178.969 176.600 -0.080 0.000 0.997 52 E CA 1.805 58.195 56.400 -0.017 0.000 0.801 52 E CB -0.376 29.394 29.700 0.116 0.000 0.746 52 E HN 0.484 nan 8.360 nan 0.000 0.450 53 R N 0.145 120.629 120.500 -0.027 0.000 2.075 53 R HA -0.094 4.247 4.340 0.000 0.000 0.232 53 R C 2.111 178.392 176.300 -0.032 0.000 1.126 53 R CA 1.066 57.153 56.100 -0.021 0.000 0.963 53 R CB -0.154 30.142 30.300 -0.007 0.000 0.858 53 R HN 0.070 nan 8.270 nan 0.000 0.435 54 V N 1.270 121.142 119.914 -0.070 0.000 2.261 54 V HA -0.261 3.859 4.120 0.000 0.000 0.246 54 V C 2.266 178.350 176.094 -0.017 0.000 1.047 54 V CA 1.684 63.969 62.300 -0.025 0.000 1.015 54 V CB -0.577 31.211 31.823 -0.059 0.000 0.642 54 V HN 0.326 nan 8.190 nan 0.000 0.446 55 L N 0.853 121.952 121.223 -0.205 0.000 2.013 55 L HA -0.187 4.153 4.340 0.000 0.000 0.212 55 L C 2.507 179.320 176.870 -0.095 0.000 1.073 55 L CA 2.441 57.137 54.840 -0.241 0.000 0.753 55 L CB -0.949 40.796 42.059 -0.524 0.000 0.890 55 L HN 0.256 nan 8.230 nan 0.000 0.432 56 A N -1.110 121.675 122.820 -0.058 0.000 1.917 56 A HA -0.302 4.019 4.320 0.000 0.000 0.219 56 A C 2.235 179.859 177.584 0.066 0.000 1.182 56 A CA 2.150 54.191 52.037 0.007 0.000 0.633 56 A CB -1.143 17.871 19.000 0.024 0.000 0.819 56 A HN 0.566 nan 8.150 nan 0.000 0.448 57 F N 0.784 120.696 119.950 -0.064 0.000 2.053 57 F HA 0.067 4.594 4.527 0.000 0.000 0.292 57 F C 2.586 178.368 175.800 -0.030 0.000 1.125 57 F CA 1.068 59.038 58.000 -0.051 0.000 1.193 57 F CB -0.951 38.007 39.000 -0.071 0.000 0.996 57 F HN 0.251 nan 8.300 nan 0.000 0.470 58 A N 0.198 122.940 122.820 -0.130 0.000 1.940 58 A HA -0.332 3.988 4.320 0.000 0.000 0.221 58 A C 2.093 179.550 177.584 -0.211 0.000 1.190 58 A CA 2.330 54.225 52.037 -0.236 0.000 0.647 58 A CB -1.171 17.793 19.000 -0.060 0.000 0.821 58 A HN 0.690 nan 8.150 nan 0.000 0.457 59 Q N 0.482 120.211 119.800 -0.118 0.000 2.488 59 Q HA 0.014 4.354 4.340 0.000 0.000 0.211 59 Q C 0.977 176.940 176.000 -0.061 0.000 0.967 59 Q CA 0.470 56.230 55.803 -0.071 0.000 0.926 59 Q CB -0.175 28.542 28.738 -0.034 0.000 0.992 59 Q HN 0.826 nan 8.270 nan 0.000 0.506 60 S N -0.871 114.762 115.700 -0.111 0.000 2.624 60 S HA 0.075 4.546 4.470 0.000 0.000 0.263 60 S C 0.598 175.187 174.600 -0.018 0.000 1.287 60 S CA -0.812 57.361 58.200 -0.045 0.000 0.990 60 S CB 0.590 63.766 63.200 -0.042 0.000 0.950 60 S HN 0.227 nan 8.310 nan 0.000 0.561 61 F N 0.950 120.853 119.950 -0.079 0.000 2.084 61 F HA 0.032 4.559 4.527 0.000 0.000 0.296 61 F C 1.985 177.747 175.800 -0.063 0.000 1.111 61 F CA 1.129 59.092 58.000 -0.063 0.000 1.224 61 F CB -0.564 38.417 39.000 -0.032 0.000 0.991 61 F HN 0.710 nan 8.300 nan 0.000 0.471 62 I N -0.024 120.466 120.570 -0.134 0.000 2.264 62 I HA -0.217 3.954 4.170 0.000 0.000 0.248 62 I C 2.386 178.357 176.117 -0.244 0.000 1.111 62 I CA 1.822 63.009 61.300 -0.189 0.000 1.382 62 I CB -0.935 37.077 38.000 0.019 0.000 1.060 62 I HN 0.284 nan 8.210 nan 0.000 0.418 63 G N 0.321 108.849 108.800 -0.454 0.000 2.422 63 G HA2 -0.247 3.713 3.960 0.000 0.000 0.218 63 G HA3 -0.247 3.713 3.960 0.000 0.000 0.218 63 G C 1.716 176.328 174.900 -0.479 0.000 1.146 63 G CA 0.565 45.058 45.100 -1.011 0.000 0.769 63 G HN 0.344 nan 8.290 nan 0.000 0.547 64 R N -0.351 119.955 120.500 -0.324 0.000 2.070 64 R HA 0.006 4.346 4.340 0.000 0.000 0.233 64 R C 2.709 178.925 176.300 -0.141 0.000 1.137 64 R CA 1.159 57.143 56.100 -0.194 0.000 0.945 64 R CB -0.684 29.523 30.300 -0.155 0.000 0.845 64 R HN 0.254 nan 8.270 nan 0.000 0.430 65 V N 0.784 120.547 119.914 -0.252 0.000 2.233 65 V HA -0.284 3.836 4.120 0.000 0.000 0.247 65 V C 1.960 178.059 176.094 0.009 0.000 1.050 65 V CA 2.037 64.236 62.300 -0.169 0.000 1.010 65 V CB -0.555 31.074 31.823 -0.324 0.000 0.637 65 V HN 0.235 nan 8.190 nan 0.000 0.444 66 F N -0.225 119.683 119.950 -0.069 0.000 2.091 66 F HA -0.245 4.282 4.527 0.000 0.000 0.299 66 F C 2.244 178.090 175.800 0.077 0.000 1.103 66 F CA 1.712 59.764 58.000 0.086 0.000 1.228 66 F CB -0.252 38.873 39.000 0.208 0.000 0.984 66 F HN -0.006 nan 8.300 nan 0.000 0.477 67 L N -0.556 120.828 121.223 0.268 0.000 2.013 67 L HA -0.286 4.054 4.340 0.000 0.000 0.212 67 L C 2.471 179.372 176.870 0.052 0.000 1.073 67 L CA 2.099 57.046 54.840 0.178 0.000 0.753 67 L CB -1.672 40.457 42.059 0.117 0.000 0.890 67 L HN 0.284 nan 8.230 nan 0.000 0.432 68 F N 0.675 120.553 119.950 -0.121 0.000 2.026 68 F HA -0.263 4.264 4.527 0.000 0.000 0.296 68 F C 2.488 178.134 175.800 -0.256 0.000 1.133 68 F CA 1.635 59.545 58.000 -0.150 0.000 1.188 68 F CB -0.604 38.308 39.000 -0.146 0.000 0.968 68 F HN -0.072 nan 8.300 nan 0.000 0.476 69 L N -0.509 120.434 121.223 -0.467 0.000 2.012 69 L HA -0.276 4.064 4.340 0.000 0.000 0.210 69 L C 2.528 178.783 176.870 -1.026 0.000 1.073 69 L CA 1.778 56.065 54.840 -0.921 0.000 0.748 69 L CB -0.772 40.577 42.059 -1.184 0.000 0.891 69 L HN 0.311 nan 8.230 nan 0.000 0.431 70 M N -0.288 118.863 119.600 -0.748 0.000 2.346 70 M HA -0.165 4.315 4.480 0.000 0.000 0.263 70 M C 1.807 177.983 176.300 -0.207 0.000 1.064 70 M CA 1.767 56.863 55.300 -0.340 0.000 1.083 70 M CB -0.245 32.231 32.600 -0.207 0.000 1.399 70 M HN 0.141 nan 8.290 nan 0.000 0.435 71 I N -2.506 117.911 120.570 -0.255 0.000 2.685 71 I HA -0.111 4.059 4.170 0.000 0.000 0.251 71 I C 1.969 177.954 176.117 -0.220 0.000 1.102 71 I CA 0.278 61.480 61.300 -0.163 0.000 1.442 71 I CB -0.454 37.486 38.000 -0.099 0.000 1.194 71 I HN -0.046 nan 8.210 nan 0.000 0.448 72 V N 1.697 121.376 119.914 -0.391 0.000 2.223 72 V HA -0.281 3.840 4.120 0.000 0.000 0.244 72 V C 2.504 178.517 176.094 -0.136 0.000 1.045 72 V CA 1.810 63.907 62.300 -0.339 0.000 1.000 72 V CB -0.626 30.725 31.823 -0.787 0.000 0.635 72 V HN 0.325 nan 8.190 nan 0.000 0.445 73 L N -0.250 120.791 121.223 -0.304 0.000 2.021 73 L HA -0.209 4.131 4.340 0.000 0.000 0.215 73 L C 0.200 177.062 176.870 -0.013 0.000 1.074 73 L CA 2.223 56.956 54.840 -0.177 0.000 0.760 73 L CB -2.070 39.736 42.059 -0.423 0.000 0.889 73 L HN 0.363 nan 8.230 nan 0.000 0.433 74 P HA -0.180 nan 4.420 nan 0.000 0.216 74 P C 1.999 179.330 177.300 0.052 0.000 1.150 74 P CA 1.306 64.431 63.100 0.041 0.000 0.837 74 P CB 0.086 31.810 31.700 0.040 0.000 0.786 75 L N -2.561 118.659 121.223 -0.005 0.000 2.012 75 L HA -0.172 4.168 4.340 0.000 0.000 0.210 75 L C 2.321 179.145 176.870 -0.076 0.000 1.073 75 L CA 1.702 56.498 54.840 -0.074 0.000 0.748 75 L CB -0.867 41.079 42.059 -0.187 0.000 0.891 75 L HN 0.061 nan 8.230 nan 0.000 0.431 76 W N -1.186 120.151 121.300 0.061 0.000 2.392 76 W HA -0.221 4.439 4.660 0.000 0.000 0.279 76 W C 2.779 179.441 176.519 0.237 0.000 1.225 76 W CA 0.918 58.352 57.345 0.148 0.000 1.233 76 W CB -0.617 28.896 29.460 0.087 0.000 1.122 76 W HN 0.318 nan 8.180 nan 0.000 0.561 77 C N -0.050 119.462 119.300 0.354 0.000 2.675 77 C HA 0.070 4.530 4.460 0.000 0.000 0.285 77 C C 3.012 178.242 174.990 0.399 0.000 1.282 77 C CA 1.832 61.109 59.018 0.431 0.000 1.708 77 C CB -1.301 26.582 27.740 0.239 0.000 2.134 77 C HN 0.391 nan 8.230 nan 0.000 0.494 78 G N 0.530 109.467 108.800 0.229 0.000 2.450 78 G HA2 -0.152 3.808 3.960 0.000 0.000 0.220 78 G HA3 -0.152 3.808 3.960 0.000 0.000 0.220 78 G C 1.632 176.598 174.900 0.111 0.000 1.130 78 G CA 1.119 46.314 45.100 0.158 0.000 0.760 78 G HN 0.637 nan 8.290 nan 0.000 0.557 79 L N -0.786 120.492 121.223 0.091 0.000 2.109 79 L HA 0.007 4.347 4.340 0.000 0.000 0.207 79 L C 2.545 179.389 176.870 -0.043 0.000 1.086 79 L CA 1.160 56.022 54.840 0.036 0.000 0.760 79 L CB -0.443 41.592 42.059 -0.041 0.000 0.910 79 L HN 0.319 nan 8.230 nan 0.000 0.437 80 H N 0.473 119.563 119.070 0.034 0.000 2.290 80 H HA -0.173 4.383 4.556 0.000 0.000 0.298 80 H C 2.475 177.784 175.328 -0.032 0.000 1.087 80 H CA 1.918 58.017 56.048 0.084 0.000 1.291 80 H CB 0.128 30.005 29.762 0.192 0.000 1.369 80 H HN 0.031 nan 8.280 nan 0.000 0.492 81 R N -0.584 119.952 120.500 0.061 0.000 2.081 81 R HA -0.123 4.217 4.340 0.000 0.000 0.235 81 R C 2.456 178.678 176.300 -0.130 0.000 1.131 81 R CA 1.917 57.996 56.100 -0.036 0.000 0.960 81 R CB -0.105 30.245 30.300 0.083 0.000 0.856 81 R HN 0.441 nan 8.270 nan 0.000 0.436 82 M N -1.291 118.197 119.600 -0.187 0.000 2.319 82 M HA -0.127 4.354 4.480 0.000 0.000 0.265 82 M C 2.078 177.947 176.300 -0.719 0.000 1.068 82 M CA 1.271 56.387 55.300 -0.307 0.000 1.118 82 M CB -0.337 32.173 32.600 -0.150 0.000 1.395 82 M HN 0.193 nan 8.290 nan 0.000 0.435 83 H N 0.236 118.645 119.070 -1.102 0.000 2.290 83 H HA -0.171 4.385 4.556 0.000 0.000 0.298 83 H C 1.710 176.611 175.328 -0.711 0.000 1.087 83 H CA 2.346 57.613 56.048 -1.302 0.000 1.291 83 H CB -0.309 28.787 29.762 -1.111 0.000 1.369 83 H HN 0.390 nan 8.280 nan 0.000 0.492 84 H N -0.496 118.145 119.070 -0.714 0.000 2.389 84 H HA 0.148 4.704 4.556 0.000 0.000 0.299 84 H C 2.286 177.426 175.328 -0.313 0.000 1.081 84 H CA 1.290 57.008 56.048 -0.551 0.000 1.345 84 H CB -0.449 29.057 29.762 -0.426 0.000 1.393 84 H HN 0.527 nan 8.280 nan 0.000 0.520 85 A N 0.428 123.154 122.820 -0.157 0.000 1.986 85 A HA -0.260 4.061 4.320 0.000 0.000 0.220 85 A C 2.102 179.630 177.584 -0.094 0.000 1.171 85 A CA 1.814 53.795 52.037 -0.094 0.000 0.640 85 A CB -0.495 18.453 19.000 -0.086 0.000 0.811 85 A HN 0.224 nan 8.150 nan 0.000 0.451 86 M N -1.135 118.364 119.600 -0.168 0.000 2.065 86 M HA -0.128 4.352 4.480 0.000 0.000 0.259 86 M C 2.089 178.358 176.300 -0.052 0.000 1.071 86 M CA 1.946 57.189 55.300 -0.095 0.000 1.109 86 M CB -1.154 31.380 32.600 -0.111 0.000 1.313 86 M HN 0.684 nan 8.290 nan 0.000 0.408 87 H N 0.110 119.063 119.070 -0.195 0.000 2.289 87 H HA -0.179 4.377 4.556 0.000 0.000 0.296 87 H C 1.332 176.615 175.328 -0.075 0.000 1.091 87 H CA 2.229 58.194 56.048 -0.139 0.000 1.274 87 H CB -0.221 29.409 29.762 -0.220 0.000 1.364 87 H HN 0.293 nan 8.280 nan 0.000 0.490 88 D N 0.598 121.048 120.400 0.084 0.000 2.190 88 D HA -0.137 4.503 4.640 0.000 0.000 0.200 88 D C 2.312 178.596 176.300 -0.026 0.000 0.992 88 D CA 0.782 54.809 54.000 0.046 0.000 0.854 88 D CB -0.228 40.596 40.800 0.039 0.000 0.936 88 D HN 0.412 nan 8.370 nan 0.000 0.462 89 L N -0.267 120.932 121.223 -0.040 0.000 2.567 89 L HA 0.098 4.438 4.340 0.000 0.000 0.225 89 L C 0.308 177.140 176.870 -0.064 0.000 1.119 89 L CA 0.058 54.873 54.840 -0.043 0.000 0.871 89 L CB 0.002 42.044 42.059 -0.029 0.000 1.036 89 L HN -0.071 nan 8.230 nan 0.000 0.459 90 K N 0.976 121.320 120.400 -0.093 0.000 3.162 90 K HA -0.155 4.165 4.320 0.000 0.000 0.268 90 K C -0.440 176.122 176.600 -0.063 0.000 1.062 90 K CA 0.516 56.748 56.287 -0.091 0.000 0.769 90 K CB -1.820 30.620 32.500 -0.101 0.000 1.274 90 K HN 0.296 nan 8.250 nan 0.000 0.478 91 I N 1.688 122.256 120.570 -0.002 0.000 2.354 91 I HA 0.132 4.302 4.170 0.000 0.000 0.286 91 I C 0.663 176.869 176.117 0.147 0.000 1.007 91 I CA -0.677 60.630 61.300 0.013 0.000 1.167 91 I CB 0.780 38.790 38.000 0.016 0.000 1.320 91 I HN 0.134 nan 8.210 nan 0.000 0.458 92 H N 5.555 124.617 119.070 -0.013 0.000 2.955 92 H HA 0.229 4.786 4.556 0.000 0.000 0.290 92 H C -0.565 174.781 175.328 0.031 0.000 1.047 92 H CA -0.564 55.487 56.048 0.005 0.000 1.484 92 H CB 1.004 30.765 29.762 -0.001 0.000 1.501 92 H HN 0.242 nan 8.280 nan 0.000 0.521 93 V N 7.114 127.127 119.914 0.163 0.000 2.349 93 V HA 0.137 4.257 4.120 0.000 0.000 0.284 93 V C -1.836 174.330 176.094 0.119 0.000 1.014 93 V CA -1.756 60.629 62.300 0.142 0.000 0.826 93 V CB 1.303 33.250 31.823 0.206 0.000 1.009 93 V HN 0.748 nan 8.190 nan 0.000 0.431 94 P HA 0.136 nan 4.420 nan 0.000 0.262 94 P C 0.474 177.831 177.300 0.095 0.000 1.199 94 P CA 0.819 63.963 63.100 0.074 0.000 0.763 94 P CB 0.919 32.647 31.700 0.047 0.000 0.790 95 A N 3.329 126.231 122.820 0.137 0.000 2.872 95 A HA -0.175 4.145 4.320 0.000 0.000 0.273 95 A C 1.790 179.505 177.584 0.218 0.000 1.442 95 A CA 1.121 53.302 52.037 0.241 0.000 0.801 95 A CB -2.388 16.736 19.000 0.207 0.000 1.031 95 A HN 0.694 nan 8.150 nan 0.000 0.582 96 G N -0.449 108.454 108.800 0.172 0.000 2.556 96 G HA2 -0.375 3.585 3.960 0.000 0.000 0.220 96 G HA3 -0.375 3.585 3.960 0.000 0.000 0.220 96 G C 1.349 176.242 174.900 -0.011 0.000 1.156 96 G CA 1.776 46.993 45.100 0.195 0.000 0.766 96 G HN 0.851 nan 8.290 nan 0.000 0.583 97 K N -0.614 119.698 120.400 -0.145 0.000 2.044 97 K HA -0.163 4.157 4.320 0.000 0.000 0.210 97 K C 2.267 178.698 176.600 -0.280 0.000 1.049 97 K CA 1.755 57.793 56.287 -0.415 0.000 0.927 97 K CB -0.299 32.047 32.500 -0.256 0.000 0.713 97 K HN 0.547 nan 8.250 nan 0.000 0.443 98 W N 0.190 121.477 121.300 -0.021 0.000 2.355 98 W HA -0.177 4.483 4.660 0.000 0.000 0.309 98 W C 1.980 178.458 176.519 -0.068 0.000 1.206 98 W CA 0.587 57.937 57.345 0.008 0.000 1.284 98 W CB -0.854 28.615 29.460 0.015 0.000 1.145 98 W HN -0.123 nan 8.180 nan 0.000 0.502 99 V N 0.635 120.595 119.914 0.077 0.000 2.235 99 V HA -0.375 3.745 4.120 0.000 0.000 0.244 99 V C 1.923 177.850 176.094 -0.279 0.000 1.036 99 V CA 2.100 64.312 62.300 -0.146 0.000 1.001 99 V CB -1.395 30.246 31.823 -0.304 0.000 0.643 99 V HN 0.050 nan 8.190 nan 0.000 0.463 100 F N -0.621 119.146 119.950 -0.304 0.000 2.063 100 F HA -0.265 4.262 4.527 0.000 0.000 0.298 100 F C 2.370 177.892 175.800 -0.463 0.000 1.109 100 F CA 2.395 60.137 58.000 -0.431 0.000 1.212 100 F CB -1.015 37.617 39.000 -0.612 0.000 0.973 100 F HN 0.133 nan 8.300 nan 0.000 0.480 101 Y N -0.488 119.687 120.300 -0.210 0.000 2.352 101 Y HA -0.093 4.457 4.550 0.000 0.000 0.292 101 Y C 2.571 178.371 175.900 -0.168 0.000 1.136 101 Y CA 0.318 58.240 58.100 -0.297 0.000 1.227 101 Y CB -0.833 37.392 38.460 -0.392 0.000 0.991 101 Y HN 0.089 nan 8.280 nan 0.000 0.545 102 G N -0.025 108.807 108.800 0.053 0.000 2.403 102 G HA2 -0.230 3.730 3.960 0.000 0.000 0.216 102 G HA3 -0.230 3.730 3.960 0.000 0.000 0.216 102 G C 1.505 176.403 174.900 -0.003 0.000 1.154 102 G CA 0.626 45.786 45.100 0.100 0.000 0.784 102 G HN 0.288 nan 8.290 nan 0.000 0.538 103 L N 1.553 122.717 121.223 -0.099 0.000 2.079 103 L HA 0.092 4.432 4.340 0.000 0.000 0.210 103 L C 2.963 179.728 176.870 -0.174 0.000 1.081 103 L CA 2.000 56.759 54.840 -0.135 0.000 0.752 103 L CB -0.761 41.181 42.059 -0.195 0.000 0.896 103 L HN 0.239 nan 8.230 nan 0.000 0.433 104 A N -0.453 122.179 122.820 -0.314 0.000 1.858 104 A HA -0.097 4.224 4.320 0.000 0.000 0.216 104 A C 2.487 179.909 177.584 -0.270 0.000 1.190 104 A CA 2.020 53.686 52.037 -0.618 0.000 0.617 104 A CB -1.310 16.756 19.000 -1.556 0.000 0.827 104 A HN 0.562 nan 8.150 nan 0.000 0.443 105 A N -0.030 122.795 122.820 0.008 0.000 1.892 105 A HA -0.159 4.161 4.320 0.000 0.000 0.218 105 A C 2.161 179.848 177.584 0.173 0.000 1.188 105 A CA 1.710 53.923 52.037 0.295 0.000 0.631 105 A CB -0.745 18.446 19.000 0.319 0.000 0.822 105 A HN 0.516 nan 8.150 nan 0.000 0.447 106 I N -0.377 120.247 120.570 0.090 0.000 2.069 106 I HA -0.316 3.854 4.170 0.000 0.000 0.237 106 I C 2.517 178.670 176.117 0.059 0.000 1.053 106 I CA 1.642 62.981 61.300 0.066 0.000 1.311 106 I CB -0.458 37.558 38.000 0.027 0.000 1.030 106 I HN 0.327 nan 8.210 nan 0.000 0.398 107 L N -0.024 121.208 121.223 0.015 0.000 2.043 107 L HA -0.262 4.078 4.340 0.000 0.000 0.212 107 L C 2.659 179.569 176.870 0.068 0.000 1.075 107 L CA 1.792 56.639 54.840 0.011 0.000 0.752 107 L CB -1.117 40.912 42.059 -0.051 0.000 0.891 107 L HN 0.359 nan 8.230 nan 0.000 0.432 108 T N -0.330 114.292 114.554 0.113 0.000 2.607 108 T HA -0.232 4.119 4.350 0.000 0.000 0.267 108 T C 1.978 176.841 174.700 0.272 0.000 1.049 108 T CA 1.733 63.975 62.100 0.235 0.000 1.162 108 T CB -0.474 68.637 68.868 0.405 0.000 0.863 108 T HN 0.054 nan 8.240 nan 0.000 0.424 109 V N 1.086 121.125 119.914 0.208 0.000 2.231 109 V HA -0.225 3.896 4.120 0.000 0.000 0.250 109 V C 2.691 178.860 176.094 0.125 0.000 1.058 109 V CA 1.828 64.220 62.300 0.154 0.000 1.022 109 V CB -0.852 31.041 31.823 0.116 0.000 0.640 109 V HN 0.331 nan 8.190 nan 0.000 0.445 110 V N -0.421 119.554 119.914 0.101 0.000 2.250 110 V HA -0.390 3.730 4.120 0.000 0.000 0.253 110 V C 2.524 178.677 176.094 0.097 0.000 1.065 110 V CA 2.906 65.253 62.300 0.077 0.000 1.039 110 V CB -1.165 30.692 31.823 0.058 0.000 0.647 110 V HN 0.661 nan 8.190 nan 0.000 0.446 111 T N -0.007 114.630 114.554 0.138 0.000 2.720 111 T HA -0.218 4.133 4.350 0.000 0.000 0.268 111 T C 1.838 176.666 174.700 0.213 0.000 1.037 111 T CA 1.952 64.163 62.100 0.186 0.000 1.144 111 T CB -0.379 68.625 68.868 0.227 0.000 0.864 111 T HN 0.309 nan 8.240 nan 0.000 0.444 112 L N 0.907 122.258 121.223 0.213 0.000 2.046 112 L HA 0.014 4.354 4.340 0.000 0.000 0.208 112 L C 2.108 178.964 176.870 -0.023 0.000 1.077 112 L CA 1.479 56.314 54.840 -0.008 0.000 0.747 112 L CB -0.672 41.361 42.059 -0.044 0.000 0.896 112 L HN 0.299 nan 8.230 nan 0.000 0.432 113 I N -0.595 119.989 120.570 0.023 0.000 2.099 113 I HA -0.269 3.901 4.170 0.000 0.000 0.239 113 I C 2.546 178.670 176.117 0.013 0.000 1.066 113 I CA 1.505 62.812 61.300 0.013 0.000 1.324 113 I CB -1.299 36.717 38.000 0.027 0.000 1.037 113 I HN 0.416 nan 8.210 nan 0.000 0.401 114 G N 0.886 109.706 108.800 0.034 0.000 2.505 114 G HA2 -0.280 3.681 3.960 0.000 0.000 0.220 114 G HA3 -0.280 3.681 3.960 0.000 0.000 0.220 114 G C 1.661 176.573 174.900 0.020 0.000 1.145 114 G CA 1.570 46.690 45.100 0.034 0.000 0.761 114 G HN 0.437 nan 8.290 nan 0.000 0.571 115 V N -0.019 119.902 119.914 0.012 0.000 3.217 115 V HA 0.066 4.186 4.120 0.000 0.000 0.264 115 V C 2.300 178.370 176.094 -0.040 0.000 1.135 115 V CA 1.342 63.632 62.300 -0.017 0.000 1.142 115 V CB -0.238 31.570 31.823 -0.025 0.000 0.754 115 V HN 0.390 nan 8.190 nan 0.000 0.484 116 V N -3.073 116.818 119.914 -0.039 0.000 3.633 116 V HA 0.340 4.460 4.120 0.000 0.000 0.283 116 V C 0.808 176.895 176.094 -0.011 0.000 1.305 116 V CA 0.347 62.629 62.300 -0.030 0.000 1.153 116 V CB -1.900 29.900 31.823 -0.037 0.000 0.950 116 V HN 0.622 nan 8.190 nan 0.000 0.432 117 T N 1.360 115.910 114.554 -0.006 0.000 0.543 117 T HA -0.153 4.197 4.350 0.000 0.000 0.774 117 T C -0.330 174.377 174.700 0.011 0.000 0.992 117 T CA 0.449 62.552 62.100 0.004 0.000 4.075 117 T CB -0.343 68.527 68.868 0.003 0.000 2.302 117 T HN 0.443 nan 8.240 nan 0.000 0.398 118 I N 0.000 120.581 120.570 0.019 0.000 2.984 118 I HA 0.000 4.170 4.170 0.000 0.000 0.288 118 I CA 0.000 61.314 61.300 0.023 0.000 1.566 118 I CB 0.000 38.018 38.000 0.030 0.000 1.214 118 I HN 0.000 nan 8.210 nan 0.000 0.494