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 3p4q_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 0.000 176.303 176.300 0.005 0.000 1.140 0 M CA 0.000 55.302 55.300 0.004 0.000 0.988 0 M CB 0.000 32.602 32.600 0.003 0.000 1.302 1 I N 1.448 122.020 120.570 0.004 0.000 2.676 1 I HA 0.279 4.449 4.170 0.000 0.000 0.309 1 I C -0.142 175.978 176.117 0.004 0.000 0.990 1 I CA -0.657 60.646 61.300 0.004 0.000 1.168 1 I CB 1.391 39.393 38.000 0.003 0.000 1.343 1 I HN 0.532 nan 8.210 nan 0.000 0.482 2 N N 5.820 124.523 118.700 0.005 0.000 2.423 2 N HA 0.055 4.795 4.740 0.000 0.000 0.275 2 N C -1.774 173.738 175.510 0.003 0.000 1.283 2 N CA -1.194 51.859 53.050 0.005 0.000 0.932 2 N CB 0.794 39.285 38.487 0.008 0.000 1.185 2 N HN 0.246 nan 8.380 nan 0.000 0.483 3 P HA -0.112 nan 4.420 nan 0.000 0.215 3 P C -0.086 177.215 177.300 0.001 0.000 1.153 3 P CA 1.209 64.310 63.100 0.002 0.000 0.853 3 P CB 0.214 31.916 31.700 0.002 0.000 0.788 4 N N -0.346 118.355 118.700 0.003 0.000 2.898 4 N HA 0.166 4.906 4.740 0.000 0.000 0.245 4 N C -2.704 172.809 175.510 0.004 0.000 1.185 4 N CA -1.917 51.134 53.050 0.003 0.000 0.879 4 N CB 0.460 38.949 38.487 0.004 0.000 1.157 4 N HN 0.014 nan 8.380 nan 0.000 0.503 5 P HA 0.201 nan 4.420 nan 0.000 0.282 5 P C -0.288 177.015 177.300 0.005 0.000 1.249 5 P CA -0.411 62.692 63.100 0.005 0.000 0.806 5 P CB 1.540 33.241 31.700 0.002 0.000 0.984 6 K N 2.553 122.959 120.400 0.010 0.000 2.448 6 K HA -0.001 4.319 4.320 0.000 0.000 0.278 6 K C 0.477 177.079 176.600 0.005 0.000 1.009 6 K CA -0.289 56.005 56.287 0.011 0.000 0.995 6 K CB 0.441 32.953 32.500 0.020 0.000 0.917 6 K HN 0.435 nan 8.250 nan 0.000 0.481 7 R N 3.066 123.566 120.500 -0.001 0.000 2.421 7 R HA -0.023 4.317 4.340 0.000 0.000 0.305 7 R C -0.382 175.914 176.300 -0.007 0.000 1.039 7 R CA 0.032 56.126 56.100 -0.009 0.000 1.003 7 R CB 0.612 30.902 30.300 -0.016 0.000 0.959 7 R HN 0.594 nan 8.270 nan 0.000 0.427 8 S N 2.454 118.150 115.700 -0.008 0.000 2.562 8 S HA -0.015 4.455 4.470 0.000 0.000 0.281 8 S C 0.109 174.697 174.600 -0.019 0.000 1.333 8 S CA -0.465 57.736 58.200 0.003 0.000 1.052 8 S CB 0.627 63.833 63.200 0.009 0.000 0.884 8 S HN 0.719 nan 8.310 nan 0.000 0.506 9 D N 2.745 123.133 120.400 -0.021 0.000 2.328 9 D HA 0.093 4.733 4.640 0.000 0.000 0.226 9 D C 1.178 177.379 176.300 -0.166 0.000 1.066 9 D CA -0.086 53.852 54.000 -0.103 0.000 0.861 9 D CB 0.105 40.838 40.800 -0.112 0.000 0.912 9 D HN 0.516 nan 8.370 nan 0.000 0.521 10 E N 0.773 120.963 120.200 -0.016 0.000 2.153 10 E HA -0.089 4.261 4.350 0.000 0.000 0.194 10 E C -0.567 176.081 176.600 0.080 0.000 0.988 10 E CA 0.859 57.324 56.400 0.108 0.000 0.811 10 E CB -1.094 28.724 29.700 0.197 0.000 0.746 10 E HN 0.312 nan 8.360 nan 0.000 0.466 11 P HA -0.174 nan 4.420 nan 0.000 0.218 11 P C 1.721 179.059 177.300 0.064 0.000 1.154 11 P CA 1.159 64.313 63.100 0.089 0.000 0.872 11 P CB -0.057 31.651 31.700 0.014 0.000 0.790 12 V N -1.599 118.208 119.914 -0.177 0.000 2.287 12 V HA -0.254 3.866 4.120 0.000 0.000 0.248 12 V C 2.196 178.174 176.094 -0.192 0.000 1.053 12 V CA 1.938 64.062 62.300 -0.294 0.000 1.027 12 V CB -1.482 30.001 31.823 -0.566 0.000 0.646 12 V HN -0.031 nan 8.190 nan 0.000 0.447 13 F N -1.234 118.695 119.950 -0.035 0.000 2.186 13 F HA -0.080 4.447 4.527 0.000 0.000 0.299 13 F C 2.172 177.998 175.800 0.043 0.000 1.090 13 F CA 0.710 58.713 58.000 0.005 0.000 1.307 13 F CB -1.094 37.914 39.000 0.013 0.000 1.019 13 F HN 0.258 nan 8.300 nan 0.000 0.489 14 W N 1.344 122.699 121.300 0.092 0.000 2.388 14 W HA 0.039 4.700 4.660 0.001 0.000 0.294 14 W C 2.418 178.992 176.519 0.091 0.000 1.212 14 W CA 1.727 59.081 57.345 0.015 0.000 1.271 14 W CB -0.824 28.688 29.460 0.086 0.000 1.126 14 W HN 0.031 nan 8.180 nan 0.000 0.535 15 G N 1.054 109.888 108.800 0.057 0.000 2.459 15 G HA2 -0.309 3.652 3.960 0.000 0.000 0.217 15 G HA3 -0.309 3.652 3.960 0.000 0.000 0.217 15 G C 1.512 176.281 174.900 -0.217 0.000 1.183 15 G CA 1.556 46.566 45.100 -0.150 0.000 0.776 15 G HN 0.324 nan 8.290 nan 0.000 0.552 16 L N -0.557 120.589 121.223 -0.127 0.000 2.017 16 L HA -0.022 4.318 4.340 0.000 0.000 0.208 16 L C 2.605 179.446 176.870 -0.049 0.000 1.073 16 L CA 1.340 56.103 54.840 -0.129 0.000 0.745 16 L CB -0.618 41.328 42.059 -0.187 0.000 0.894 16 L HN 0.263 nan 8.230 nan 0.000 0.432 17 F N 1.293 121.139 119.950 -0.174 0.000 2.154 17 F HA -0.177 4.350 4.527 0.000 0.000 0.301 17 F C 2.138 177.761 175.800 -0.295 0.000 1.087 17 F CA 1.571 59.442 58.000 -0.215 0.000 1.274 17 F CB -0.718 38.011 39.000 -0.451 0.000 1.009 17 F HN -0.022 nan 8.300 nan 0.000 0.485 18 G N -0.395 107.983 108.800 -0.703 0.000 2.402 18 G HA2 -0.143 3.818 3.960 0.000 0.000 0.216 18 G HA3 -0.143 3.818 3.960 0.000 0.000 0.216 18 G C 1.768 176.379 174.900 -0.482 0.000 1.162 18 G CA 0.772 45.388 45.100 -0.808 0.000 0.777 18 G HN 0.645 nan 8.290 nan 0.000 0.539 19 A N 0.731 123.360 122.820 -0.319 0.000 1.898 19 A HA 0.296 4.616 4.320 0.000 0.000 0.214 19 A C 2.690 180.214 177.584 -0.101 0.000 1.183 19 A CA 1.788 53.723 52.037 -0.170 0.000 0.622 19 A CB -0.961 17.960 19.000 -0.133 0.000 0.824 19 A HN 0.461 nan 8.150 nan 0.000 0.444 20 G N -0.299 108.432 108.800 -0.114 0.000 2.418 20 G HA2 0.013 3.973 3.960 0.000 0.000 0.217 20 G HA3 0.013 3.973 3.960 0.000 0.000 0.217 20 G C 1.528 176.395 174.900 -0.056 0.000 1.158 20 G CA 1.296 46.375 45.100 -0.035 0.000 0.771 20 G HN 0.684 nan 8.290 nan 0.000 0.545 21 G N 0.516 109.167 108.800 -0.248 0.000 2.446 21 G HA2 -0.228 3.733 3.960 0.000 0.000 0.217 21 G HA3 -0.228 3.733 3.960 0.000 0.000 0.217 21 G C 1.759 176.565 174.900 -0.157 0.000 1.168 21 G CA 1.459 46.389 45.100 -0.284 0.000 0.771 21 G HN 0.375 nan 8.290 nan 0.000 0.551 22 M N -0.337 119.169 119.600 -0.156 0.000 2.099 22 M HA 0.100 4.580 4.480 0.000 0.000 0.262 22 M C 2.120 178.415 176.300 -0.008 0.000 1.067 22 M CA 0.965 56.212 55.300 -0.089 0.000 1.124 22 M CB -0.634 31.909 32.600 -0.096 0.000 1.353 22 M HN 0.485 nan 8.290 nan 0.000 0.410 23 W N 0.713 121.937 121.300 -0.125 0.000 2.329 23 W HA -0.275 4.386 4.660 0.000 0.000 0.324 23 W C 2.464 178.931 176.519 -0.087 0.000 1.222 23 W CA 2.948 60.232 57.345 -0.101 0.000 1.270 23 W CB -1.367 28.023 29.460 -0.117 0.000 1.167 23 W HN 0.495 nan 8.180 nan 0.000 0.467 24 S N 1.390 117.232 115.700 0.237 0.000 2.372 24 S HA -0.284 4.186 4.470 0.000 0.000 0.227 24 S C 2.144 176.742 174.600 -0.004 0.000 1.044 24 S CA 2.386 60.660 58.200 0.124 0.000 1.050 24 S CB -1.349 61.908 63.200 0.096 0.000 0.901 24 S HN 0.363 nan 8.310 nan 0.000 0.447 25 A N 2.152 124.952 122.820 -0.033 0.000 1.884 25 A HA -0.070 4.250 4.320 0.000 0.000 0.219 25 A C 2.307 179.841 177.584 -0.084 0.000 1.197 25 A CA 1.964 53.967 52.037 -0.056 0.000 0.637 25 A CB -0.938 18.021 19.000 -0.068 0.000 0.827 25 A HN 0.635 nan 8.150 nan 0.000 0.450 26 I N -1.135 119.352 120.570 -0.138 0.000 2.235 26 I HA -0.095 4.076 4.170 0.000 0.000 0.241 26 I C 1.858 177.859 176.117 -0.194 0.000 1.085 26 I CA 1.264 62.461 61.300 -0.172 0.000 1.378 26 I CB -0.151 37.718 38.000 -0.219 0.000 1.076 26 I HN 0.220 nan 8.210 nan 0.000 0.415 27 I N 0.236 120.627 120.570 -0.298 0.000 3.956 27 I HA 0.131 4.301 4.170 0.000 0.000 0.333 27 I C 2.346 178.410 176.117 -0.089 0.000 1.302 27 I CA 0.149 61.291 61.300 -0.264 0.000 1.122 27 I CB -0.042 37.627 38.000 -0.552 0.000 1.013 27 I HN 0.066 nan 8.210 nan 0.000 0.405 28 A N 2.070 124.860 122.820 -0.050 0.000 1.897 28 A HA 0.017 4.338 4.320 0.000 0.000 0.215 28 A C -0.104 177.489 177.584 0.015 0.000 1.181 28 A CA 1.355 53.405 52.037 0.022 0.000 0.620 28 A CB -1.589 17.432 19.000 0.035 0.000 0.821 28 A HN 0.217 nan 8.150 nan 0.000 0.443 29 P HA -0.152 nan 4.420 nan 0.000 0.213 29 P C 1.832 179.132 177.300 -0.000 0.000 1.170 29 P CA 1.488 64.585 63.100 -0.004 0.000 0.898 29 P CB -0.279 31.411 31.700 -0.016 0.000 0.787 30 V N -0.973 118.936 119.914 -0.008 0.000 2.324 30 V HA -0.293 3.827 4.120 0.000 0.000 0.250 30 V C 2.105 178.205 176.094 0.008 0.000 1.060 30 V CA 2.095 64.390 62.300 -0.007 0.000 1.042 30 V CB -1.017 30.794 31.823 -0.021 0.000 0.650 30 V HN -0.012 nan 8.190 nan 0.000 0.450 31 M N -0.594 119.028 119.600 0.038 0.000 2.099 31 M HA -0.061 4.420 4.480 0.000 0.000 0.262 31 M C 2.165 178.489 176.300 0.041 0.000 1.067 31 M CA 1.969 57.309 55.300 0.065 0.000 1.124 31 M CB -1.019 31.658 32.600 0.129 0.000 1.353 31 M HN 0.366 nan 8.290 nan 0.000 0.410 32 I N -0.062 120.528 120.570 0.034 0.000 2.335 32 I HA -0.293 3.877 4.170 0.000 0.000 0.251 32 I C 2.363 178.488 176.117 0.013 0.000 1.129 32 I CA 0.720 62.034 61.300 0.024 0.000 1.402 32 I CB -0.527 37.486 38.000 0.021 0.000 1.069 32 I HN 0.208 nan 8.210 nan 0.000 0.424 33 L N 0.679 121.906 121.223 0.008 0.000 2.005 33 L HA -0.137 4.203 4.340 0.000 0.000 0.207 33 L C 2.288 179.152 176.870 -0.010 0.000 1.072 33 L CA 1.770 56.611 54.840 0.001 0.000 0.744 33 L CB -0.459 41.599 42.059 -0.002 0.000 0.895 33 L HN 0.088 nan 8.230 nan 0.000 0.433 34 L N -1.644 119.566 121.223 -0.021 0.000 1.961 34 L HA -0.211 4.129 4.340 0.000 0.000 0.210 34 L C 2.334 179.164 176.870 -0.066 0.000 1.072 34 L CA 1.498 56.305 54.840 -0.056 0.000 0.749 34 L CB -0.578 41.442 42.059 -0.065 0.000 0.889 34 L HN 0.106 nan 8.230 nan 0.000 0.432 35 V N -0.535 119.362 119.914 -0.029 0.000 2.407 35 V HA -0.090 4.031 4.120 0.000 0.000 0.245 35 V C 2.483 178.571 176.094 -0.009 0.000 1.041 35 V CA 1.740 64.028 62.300 -0.020 0.000 1.040 35 V CB -1.069 30.763 31.823 0.016 0.000 0.671 35 V HN 0.558 nan 8.190 nan 0.000 0.455 36 G N -0.538 108.263 108.800 0.003 0.000 2.394 36 G HA2 -0.107 3.853 3.960 0.000 0.000 0.215 36 G HA3 -0.107 3.853 3.960 0.000 0.000 0.215 36 G C 1.389 176.296 174.900 0.011 0.000 1.165 36 G CA 1.069 46.175 45.100 0.010 0.000 0.784 36 G HN 0.423 nan 8.290 nan 0.000 0.535 37 I N -0.594 119.982 120.570 0.009 0.000 3.570 37 I HA 0.304 4.474 4.170 0.000 0.000 0.270 37 I C 2.474 178.610 176.117 0.032 0.000 1.162 37 I CA 0.114 61.427 61.300 0.021 0.000 1.413 37 I CB -0.347 37.665 38.000 0.020 0.000 1.437 37 I HN 0.005 nan 8.210 nan 0.000 0.457 38 L N -0.210 121.025 121.223 0.019 0.000 2.005 38 L HA -0.186 4.154 4.340 0.000 0.000 0.207 38 L C 2.482 179.385 176.870 0.057 0.000 1.072 38 L CA 1.192 56.063 54.840 0.051 0.000 0.744 38 L CB -0.712 41.357 42.059 0.016 0.000 0.895 38 L HN 0.278 nan 8.230 nan 0.000 0.433 39 L N 1.345 122.504 121.223 -0.107 0.000 1.970 39 L HA -0.118 4.222 4.340 0.000 0.000 0.212 39 L C -0.353 176.546 176.870 0.048 0.000 1.071 39 L CA 2.210 56.932 54.840 -0.198 0.000 0.751 39 L CB -1.849 40.084 42.059 -0.211 0.000 0.889 39 L HN 0.092 nan 8.230 nan 0.000 0.432 40 P HA -0.141 nan 4.420 nan 0.000 0.221 40 P C 1.879 179.238 177.300 0.100 0.000 1.150 40 P CA 1.476 64.620 63.100 0.073 0.000 0.800 40 P CB -0.011 31.716 31.700 0.045 0.000 0.787 41 L N -1.581 119.708 121.223 0.110 0.000 2.567 41 L HA 0.267 4.607 4.340 0.000 0.000 0.225 41 L C 1.610 178.558 176.870 0.130 0.000 1.119 41 L CA 0.682 55.582 54.840 0.100 0.000 0.871 41 L CB -0.862 41.243 42.059 0.076 0.000 1.036 41 L HN 0.082 nan 8.230 nan 0.000 0.459 42 G N 0.758 109.706 108.800 0.247 0.000 2.148 42 G HA2 -0.294 3.666 3.960 0.000 0.000 0.254 42 G HA3 -0.294 3.666 3.960 0.000 0.000 0.254 42 G C 0.327 175.276 174.900 0.082 0.000 0.981 42 G CA -0.054 45.177 45.100 0.219 0.000 0.670 42 G HN 0.293 nan 8.290 nan 0.000 0.528 43 L N 0.578 121.946 121.223 0.241 0.000 2.423 43 L HA 0.620 4.960 4.340 0.000 0.000 0.249 43 L C 0.314 177.346 176.870 0.270 0.000 1.276 43 L CA -0.523 54.404 54.840 0.146 0.000 1.199 43 L CB -0.795 41.328 42.059 0.107 0.000 1.407 43 L HN 0.385 nan 8.230 nan 0.000 0.410 44 F N 0.339 120.287 119.950 -0.003 0.000 2.708 44 F HA 0.628 5.156 4.527 0.000 0.000 0.309 44 F C -2.896 172.900 175.800 -0.006 0.000 1.120 44 F CA -2.148 55.847 58.000 -0.008 0.000 0.978 44 F CB 0.544 39.538 39.000 -0.010 0.000 1.283 44 F HN -0.105 nan 8.300 nan 0.000 0.439 45 P HA 0.361 nan 4.420 nan 0.000 0.276 45 P C 0.657 177.912 177.300 -0.075 0.000 1.253 45 P CA 1.035 64.094 63.100 -0.068 0.000 0.766 45 P CB 0.856 32.561 31.700 0.008 0.000 0.845 46 G N 5.296 113.991 108.800 -0.175 0.000 2.629 46 G HA2 -0.332 3.628 3.960 0.000 0.000 0.313 46 G HA3 -0.332 3.628 3.960 0.000 0.000 0.313 46 G C 0.196 175.088 174.900 -0.013 0.000 1.217 46 G CA 0.735 45.777 45.100 -0.097 0.000 0.994 46 G HN 0.501 nan 8.290 nan 0.000 0.549 47 D N 1.615 122.065 120.400 0.084 0.000 2.427 47 D HA 0.588 5.228 4.640 0.000 0.000 0.224 47 D C 1.888 178.308 176.300 0.199 0.000 1.157 47 D CA 1.016 55.110 54.000 0.157 0.000 0.828 47 D CB 0.124 40.984 40.800 0.099 0.000 0.974 47 D HN 0.690 nan 8.370 nan 0.000 0.498 48 A N -0.056 122.923 122.820 0.265 0.000 1.930 48 A HA -0.008 4.312 4.320 0.000 0.000 0.217 48 A C 1.442 179.059 177.584 0.055 0.000 1.175 48 A CA 0.831 52.969 52.037 0.168 0.000 0.627 48 A CB -0.073 19.036 19.000 0.183 0.000 0.815 48 A HN 0.313 nan 8.150 nan 0.000 0.443 49 L N 0.763 121.994 121.223 0.014 0.000 3.110 49 L HA 0.166 4.506 4.340 0.000 0.000 0.266 49 L C 0.356 177.169 176.870 -0.094 0.000 1.257 49 L CA -0.253 54.400 54.840 -0.312 0.000 1.038 49 L CB 0.285 41.779 42.059 -0.941 0.000 1.395 49 L HN 0.349 nan 8.230 nan 0.000 0.566 50 S N -1.876 113.911 115.700 0.146 0.000 2.580 50 S HA 0.060 4.530 4.470 0.000 0.000 0.274 50 S C 1.058 175.748 174.600 0.150 0.000 1.329 50 S CA -0.462 57.857 58.200 0.197 0.000 1.036 50 S CB 1.030 64.359 63.200 0.215 0.000 0.919 50 S HN 0.331 nan 8.310 nan 0.000 0.515 51 Y N 2.114 122.452 120.300 0.064 0.000 2.038 51 Y HA -0.345 4.205 4.550 0.000 0.000 0.266 51 Y C 2.265 178.198 175.900 0.054 0.000 1.220 51 Y CA 2.724 60.855 58.100 0.052 0.000 1.107 51 Y CB -0.462 38.027 38.460 0.049 0.000 0.932 51 Y HN 0.791 nan 8.280 nan 0.000 0.500 52 E N 0.178 120.480 120.200 0.169 0.000 2.070 52 E HA -0.282 4.068 4.350 0.000 0.000 0.197 52 E C 2.412 178.992 176.600 -0.034 0.000 1.004 52 E CA 1.791 58.233 56.400 0.069 0.000 0.805 52 E CB -0.482 29.314 29.700 0.159 0.000 0.744 52 E HN 0.556 nan 8.360 nan 0.000 0.451 53 R N 0.426 120.932 120.500 0.011 0.000 2.093 53 R HA -0.057 4.284 4.340 0.000 0.000 0.224 53 R C 2.444 178.752 176.300 0.014 0.000 1.101 53 R CA 0.708 56.818 56.100 0.018 0.000 0.979 53 R CB 0.042 30.361 30.300 0.032 0.000 0.877 53 R HN -0.001 nan 8.270 nan 0.000 0.441 54 V N 1.536 121.437 119.914 -0.021 0.000 2.237 54 V HA -0.283 3.837 4.120 0.000 0.000 0.245 54 V C 2.312 178.412 176.094 0.010 0.000 1.046 54 V CA 1.696 64.007 62.300 0.018 0.000 1.007 54 V CB -0.632 31.174 31.823 -0.028 0.000 0.638 54 V HN 0.298 nan 8.190 nan 0.000 0.445 55 L N 0.849 121.968 121.223 -0.172 0.000 1.997 55 L HA -0.252 4.088 4.340 0.000 0.000 0.216 55 L C 2.519 179.343 176.870 -0.077 0.000 1.074 55 L CA 2.582 57.303 54.840 -0.199 0.000 0.763 55 L CB -1.119 40.691 42.059 -0.414 0.000 0.890 55 L HN 0.285 nan 8.230 nan 0.000 0.434 56 A N -1.148 121.650 122.820 -0.038 0.000 1.903 56 A HA -0.331 3.989 4.320 0.000 0.000 0.219 56 A C 2.281 179.902 177.584 0.062 0.000 1.191 56 A CA 2.334 54.382 52.037 0.018 0.000 0.638 56 A CB -1.247 17.776 19.000 0.038 0.000 0.823 56 A HN 0.615 nan 8.150 nan 0.000 0.451 57 F N 0.679 120.601 119.950 -0.046 0.000 2.128 57 F HA 0.139 4.666 4.527 0.000 0.000 0.295 57 F C 2.448 178.236 175.800 -0.020 0.000 1.100 57 F CA 1.084 59.062 58.000 -0.037 0.000 1.260 57 F CB -0.618 38.348 39.000 -0.056 0.000 1.009 57 F HN 0.226 nan 8.300 nan 0.000 0.476 58 A N 0.279 122.932 122.820 -0.278 0.000 1.933 58 A HA -0.215 4.105 4.320 0.000 0.000 0.218 58 A C 2.163 179.593 177.584 -0.257 0.000 1.175 58 A CA 1.849 53.670 52.037 -0.360 0.000 0.628 58 A CB -0.859 18.074 19.000 -0.111 0.000 0.814 58 A HN 0.642 nan 8.150 nan 0.000 0.444 59 Q N 0.577 120.288 119.800 -0.148 0.000 2.172 59 Q HA -0.036 4.304 4.340 0.000 0.000 0.200 59 Q C 1.100 177.060 176.000 -0.066 0.000 0.964 59 Q CA 0.714 56.469 55.803 -0.081 0.000 0.855 59 Q CB -0.243 28.470 28.738 -0.041 0.000 0.918 59 Q HN 0.766 nan 8.270 nan 0.000 0.444 60 S N -0.244 115.402 115.700 -0.089 0.000 2.568 60 S HA -0.032 4.438 4.470 0.000 0.000 0.282 60 S C 0.670 175.256 174.600 -0.023 0.000 1.338 60 S CA -0.661 57.523 58.200 -0.026 0.000 1.045 60 S CB 0.544 63.737 63.200 -0.012 0.000 0.873 60 S HN 0.286 nan 8.310 nan 0.000 0.516 61 F N 3.325 123.236 119.950 -0.066 0.000 2.091 61 F HA -0.153 4.374 4.527 0.000 0.000 0.299 61 F C 1.836 177.612 175.800 -0.041 0.000 1.103 61 F CA 1.655 59.624 58.000 -0.052 0.000 1.228 61 F CB -0.404 38.579 39.000 -0.028 0.000 0.984 61 F HN 0.613 nan 8.300 nan 0.000 0.477 62 I N 0.787 121.306 120.570 -0.086 0.000 2.118 62 I HA -0.257 3.913 4.170 0.000 0.000 0.241 62 I C 2.830 178.842 176.117 -0.174 0.000 1.070 62 I CA 1.653 62.880 61.300 -0.121 0.000 1.327 62 I CB -2.502 35.533 38.000 0.059 0.000 1.034 62 I HN 0.315 nan 8.210 nan 0.000 0.405 63 G N 0.861 109.458 108.800 -0.337 0.000 2.418 63 G HA2 -0.231 3.729 3.960 0.000 0.000 0.217 63 G HA3 -0.231 3.729 3.960 0.000 0.000 0.217 63 G C 1.905 176.576 174.900 -0.383 0.000 1.158 63 G CA 0.403 45.049 45.100 -0.756 0.000 0.771 63 G HN 0.329 nan 8.290 nan 0.000 0.545 64 R N -0.294 120.021 120.500 -0.307 0.000 2.091 64 R HA -0.060 4.280 4.340 0.000 0.000 0.238 64 R C 2.658 178.854 176.300 -0.174 0.000 1.136 64 R CA 1.349 57.326 56.100 -0.204 0.000 0.959 64 R CB -0.589 29.613 30.300 -0.163 0.000 0.856 64 R HN 0.332 nan 8.270 nan 0.000 0.437 65 V N 0.544 120.279 119.914 -0.298 0.000 2.323 65 V HA -0.226 3.894 4.120 0.000 0.000 0.244 65 V C 1.933 178.025 176.094 -0.003 0.000 1.041 65 V CA 1.643 63.814 62.300 -0.215 0.000 1.025 65 V CB -0.552 31.044 31.823 -0.378 0.000 0.656 65 V HN 0.198 nan 8.190 nan 0.000 0.451 66 F N 0.093 120.003 119.950 -0.067 0.000 2.069 66 F HA -0.213 4.314 4.527 0.000 0.000 0.298 66 F C 2.206 178.054 175.800 0.079 0.000 1.113 66 F CA 1.726 59.784 58.000 0.097 0.000 1.214 66 F CB -0.240 38.886 39.000 0.211 0.000 0.978 66 F HN -0.019 nan 8.300 nan 0.000 0.474 67 L N -0.534 120.805 121.223 0.193 0.000 2.079 67 L HA -0.255 4.085 4.340 0.000 0.000 0.210 67 L C 2.441 179.288 176.870 -0.039 0.000 1.081 67 L CA 1.847 56.743 54.840 0.092 0.000 0.752 67 L CB -1.634 40.486 42.059 0.101 0.000 0.896 67 L HN 0.287 nan 8.230 nan 0.000 0.433 68 F N 1.002 120.853 119.950 -0.165 0.000 2.026 68 F HA -0.272 4.255 4.527 0.000 0.000 0.296 68 F C 2.438 178.058 175.800 -0.299 0.000 1.133 68 F CA 1.734 59.623 58.000 -0.185 0.000 1.188 68 F CB -0.477 38.424 39.000 -0.165 0.000 0.968 68 F HN -0.082 nan 8.300 nan 0.000 0.476 69 L N -0.453 120.489 121.223 -0.469 0.000 2.042 69 L HA -0.255 4.085 4.340 0.000 0.000 0.210 69 L C 2.492 178.699 176.870 -1.105 0.000 1.076 69 L CA 1.711 56.000 54.840 -0.918 0.000 0.749 69 L CB -0.790 40.545 42.059 -1.207 0.000 0.893 69 L HN 0.330 nan 8.230 nan 0.000 0.432 70 M N -0.320 118.768 119.600 -0.855 0.000 2.374 70 M HA -0.107 4.373 4.480 0.000 0.000 0.264 70 M C 1.774 177.908 176.300 -0.277 0.000 1.067 70 M CA 1.734 56.765 55.300 -0.449 0.000 1.103 70 M CB -0.142 32.288 32.600 -0.284 0.000 1.402 70 M HN 0.133 nan 8.290 nan 0.000 0.444 71 I N -2.525 117.850 120.570 -0.326 0.000 2.810 71 I HA -0.073 4.097 4.170 0.000 0.000 0.262 71 I C 1.894 177.838 176.117 -0.289 0.000 1.131 71 I CA 0.095 61.255 61.300 -0.232 0.000 1.453 71 I CB -0.225 37.671 38.000 -0.173 0.000 1.161 71 I HN -0.051 nan 8.210 nan 0.000 0.444 72 V N 1.467 121.103 119.914 -0.462 0.000 2.244 72 V HA -0.239 3.881 4.120 0.000 0.000 0.244 72 V C 2.432 178.432 176.094 -0.156 0.000 1.042 72 V CA 1.755 63.816 62.300 -0.398 0.000 1.006 72 V CB -0.505 30.836 31.823 -0.803 0.000 0.641 72 V HN 0.308 nan 8.190 nan 0.000 0.446 73 L N -0.107 120.946 121.223 -0.283 0.000 2.012 73 L HA -0.148 4.193 4.340 0.000 0.000 0.210 73 L C -0.010 176.848 176.870 -0.020 0.000 1.073 73 L CA 1.864 56.618 54.840 -0.143 0.000 0.748 73 L CB -1.859 39.986 42.059 -0.357 0.000 0.891 73 L HN 0.368 nan 8.230 nan 0.000 0.431 74 P HA -0.151 nan 4.420 nan 0.000 0.222 74 P C 1.837 179.141 177.300 0.007 0.000 1.147 74 P CA 1.216 64.320 63.100 0.007 0.000 0.790 74 P CB 0.115 31.817 31.700 0.003 0.000 0.780 75 L N -2.703 118.488 121.223 -0.053 0.000 2.005 75 L HA -0.108 4.233 4.340 0.000 0.000 0.207 75 L C 2.357 179.174 176.870 -0.089 0.000 1.072 75 L CA 1.563 56.324 54.840 -0.132 0.000 0.744 75 L CB -0.940 40.948 42.059 -0.286 0.000 0.895 75 L HN 0.023 nan 8.230 nan 0.000 0.433 76 W N -0.819 120.494 121.300 0.021 0.000 2.338 76 W HA -0.265 4.395 4.660 0.000 0.000 0.304 76 W C 2.930 179.563 176.519 0.191 0.000 1.212 76 W CA 1.099 58.510 57.345 0.109 0.000 1.264 76 W CB -0.879 28.628 29.460 0.078 0.000 1.142 76 W HN 0.313 nan 8.180 nan 0.000 0.512 77 C N 0.545 120.060 119.300 0.358 0.000 2.436 77 C HA -0.061 4.399 4.460 0.000 0.000 0.277 77 C C 2.911 178.133 174.990 0.386 0.000 1.241 77 C CA 2.021 61.278 59.018 0.399 0.000 1.721 77 C CB -1.423 26.415 27.740 0.164 0.000 2.043 77 C HN 0.420 nan 8.230 nan 0.000 0.472 78 G N 0.396 109.310 108.800 0.189 0.000 2.433 78 G HA2 -0.091 3.869 3.960 0.000 0.000 0.216 78 G HA3 -0.091 3.869 3.960 0.000 0.000 0.216 78 G C 1.663 176.578 174.900 0.025 0.000 1.186 78 G CA 1.040 46.200 45.100 0.100 0.000 0.779 78 G HN 0.601 nan 8.290 nan 0.000 0.543 79 L N -0.377 120.829 121.223 -0.029 0.000 2.093 79 L HA -0.068 4.272 4.340 0.000 0.000 0.208 79 L C 2.608 179.312 176.870 -0.276 0.000 1.085 79 L CA 1.465 56.195 54.840 -0.183 0.000 0.755 79 L CB -0.566 41.379 42.059 -0.189 0.000 0.904 79 L HN 0.362 nan 8.230 nan 0.000 0.435 80 H N 0.363 119.366 119.070 -0.110 0.000 2.319 80 H HA -0.175 4.381 4.556 0.000 0.000 0.299 80 H C 2.498 177.806 175.328 -0.034 0.000 1.092 80 H CA 1.860 57.903 56.048 -0.009 0.000 1.302 80 H CB 0.121 30.023 29.762 0.234 0.000 1.373 80 H HN 0.048 nan 8.280 nan 0.000 0.497 81 R N -0.530 120.000 120.500 0.049 0.000 2.091 81 R HA -0.139 4.201 4.340 0.000 0.000 0.238 81 R C 2.484 178.704 176.300 -0.133 0.000 1.136 81 R CA 1.926 58.008 56.100 -0.030 0.000 0.959 81 R CB -0.127 30.221 30.300 0.080 0.000 0.856 81 R HN 0.441 nan 8.270 nan 0.000 0.437 82 M N -1.257 118.191 119.600 -0.254 0.000 2.175 82 M HA -0.166 4.314 4.480 0.000 0.000 0.264 82 M C 2.148 178.079 176.300 -0.615 0.000 1.063 82 M CA 1.381 56.439 55.300 -0.402 0.000 1.119 82 M CB -0.382 31.924 32.600 -0.489 0.000 1.377 82 M HN 0.210 nan 8.290 nan 0.000 0.415 83 H N 0.086 118.581 119.070 -0.957 0.000 2.319 83 H HA -0.174 4.383 4.556 0.000 0.000 0.299 83 H C 1.576 176.601 175.328 -0.505 0.000 1.092 83 H CA 2.263 57.768 56.048 -0.905 0.000 1.302 83 H CB -0.269 28.976 29.762 -0.862 0.000 1.373 83 H HN 0.431 nan 8.280 nan 0.000 0.497 84 H N -0.962 117.819 119.070 -0.482 0.000 2.502 84 H HA 0.273 4.829 4.556 0.000 0.000 0.283 84 H C 2.137 177.345 175.328 -0.201 0.000 1.015 84 H CA 0.833 56.655 56.048 -0.377 0.000 1.298 84 H CB -0.028 29.537 29.762 -0.328 0.000 1.411 84 H HN 0.492 nan 8.280 nan 0.000 0.556 85 A N 0.804 123.567 122.820 -0.096 0.000 1.969 85 A HA -0.146 4.174 4.320 0.000 0.000 0.218 85 A C 1.925 179.471 177.584 -0.063 0.000 1.169 85 A CA 1.240 53.237 52.037 -0.066 0.000 0.635 85 A CB -0.252 18.698 19.000 -0.082 0.000 0.810 85 A HN 0.176 nan 8.150 nan 0.000 0.445 86 M N -0.814 118.734 119.600 -0.086 0.000 2.086 86 M HA -0.125 4.355 4.480 0.000 0.000 0.261 86 M C 2.096 178.358 176.300 -0.063 0.000 1.067 86 M CA 1.688 56.963 55.300 -0.042 0.000 1.116 86 M CB -1.785 30.840 32.600 0.042 0.000 1.348 86 M HN 0.670 nan 8.290 nan 0.000 0.407 87 H N 0.259 119.234 119.070 -0.158 0.000 2.387 87 H HA -0.138 4.418 4.556 0.000 0.000 0.299 87 H C 1.135 176.405 175.328 -0.097 0.000 1.090 87 H CA 1.731 57.700 56.048 -0.132 0.000 1.332 87 H CB 0.089 29.756 29.762 -0.158 0.000 1.386 87 H HN 0.261 nan 8.280 nan 0.000 0.516 88 D N 0.379 120.811 120.400 0.054 0.000 2.178 88 D HA -0.074 4.567 4.640 0.000 0.000 0.202 88 D C 2.153 178.420 176.300 -0.055 0.000 0.974 88 D CA 0.518 54.531 54.000 0.021 0.000 0.841 88 D CB -0.106 40.710 40.800 0.026 0.000 0.953 88 D HN 0.341 nan 8.370 nan 0.000 0.478 89 L N -0.027 121.148 121.223 -0.079 0.000 2.599 89 L HA 0.113 4.453 4.340 0.000 0.000 0.230 89 L C 0.893 177.671 176.870 -0.152 0.000 1.141 89 L CA 0.228 55.013 54.840 -0.092 0.000 0.877 89 L CB -0.011 42.006 42.059 -0.071 0.000 1.009 89 L HN -0.048 nan 8.230 nan 0.000 0.447 90 K N -0.306 119.954 120.400 -0.233 0.000 3.274 90 K HA -0.197 4.123 4.320 0.000 0.000 0.300 90 K C -0.068 176.205 176.600 -0.546 0.000 1.230 90 K CA 0.476 56.543 56.287 -0.366 0.000 0.884 90 K CB -0.899 31.455 32.500 -0.244 0.000 1.242 90 K HN 0.131 nan 8.250 nan 0.000 0.467 91 I N 1.898 122.243 120.570 -0.375 0.000 2.371 91 I HA 0.095 4.265 4.170 0.000 0.000 0.290 91 I C 0.609 176.553 176.117 -0.289 0.000 1.028 91 I CA 0.027 61.139 61.300 -0.312 0.000 1.345 91 I CB 0.632 38.559 38.000 -0.122 0.000 1.407 91 I HN 0.046 nan 8.210 nan 0.000 0.501 92 H N 4.788 123.855 119.070 -0.004 0.000 2.594 92 H HA 0.495 5.051 4.556 0.000 0.000 0.304 92 H C -0.193 175.154 175.328 0.031 0.000 1.068 92 H CA -0.623 55.433 56.048 0.013 0.000 1.308 92 H CB 1.218 30.981 29.762 0.003 0.000 1.409 92 H HN 0.387 nan 8.280 nan 0.000 0.460 93 V N 1.968 121.981 119.914 0.164 0.000 2.444 93 V HA 0.452 4.572 4.120 0.000 0.000 0.294 93 V C -2.575 173.579 176.094 0.100 0.000 1.022 93 V CA -2.670 59.695 62.300 0.109 0.000 0.850 93 V CB 1.255 33.136 31.823 0.097 0.000 0.992 93 V HN 0.538 nan 8.190 nan 0.000 0.426 94 P HA 0.357 nan 4.420 nan 0.000 0.263 94 P C 0.689 178.023 177.300 0.056 0.000 1.195 94 P CA 0.976 64.106 63.100 0.051 0.000 0.762 94 P CB 0.897 32.606 31.700 0.015 0.000 0.799 95 A N 3.417 126.302 122.820 0.108 0.000 2.783 95 A HA -0.200 4.121 4.320 0.000 0.000 0.292 95 A C 1.924 179.601 177.584 0.154 0.000 1.495 95 A CA 1.199 53.343 52.037 0.179 0.000 0.787 95 A CB -2.145 16.942 19.000 0.144 0.000 1.017 95 A HN 0.720 nan 8.150 nan 0.000 0.516 96 G N -0.347 108.535 108.800 0.137 0.000 2.574 96 G HA2 -0.394 3.566 3.960 0.000 0.000 0.220 96 G HA3 -0.394 3.566 3.960 0.000 0.000 0.220 96 G C 1.365 176.155 174.900 -0.184 0.000 1.173 96 G CA 1.718 46.862 45.100 0.073 0.000 0.772 96 G HN 0.887 nan 8.290 nan 0.000 0.585 97 K N -0.699 119.610 120.400 -0.152 0.000 2.077 97 K HA -0.231 4.090 4.320 0.000 0.000 0.213 97 K C 2.254 178.774 176.600 -0.134 0.000 1.051 97 K CA 2.111 58.276 56.287 -0.203 0.000 0.929 97 K CB -0.312 32.217 32.500 0.049 0.000 0.715 97 K HN 0.563 nan 8.250 nan 0.000 0.451 98 W N -0.282 121.005 121.300 -0.022 0.000 2.453 98 W HA -0.071 4.589 4.660 0.000 0.000 0.289 98 W C 2.003 178.460 176.519 -0.103 0.000 1.215 98 W CA 0.274 57.615 57.345 -0.006 0.000 1.297 98 W CB -0.547 28.916 29.460 0.005 0.000 1.113 98 W HN -0.131 nan 8.180 nan 0.000 0.551 99 V N 0.200 120.104 119.914 -0.018 0.000 2.220 99 V HA -0.334 3.786 4.120 0.000 0.000 0.246 99 V C 1.902 177.777 176.094 -0.365 0.000 1.049 99 V CA 1.923 64.070 62.300 -0.256 0.000 1.003 99 V CB -1.180 30.345 31.823 -0.497 0.000 0.634 99 V HN 0.062 nan 8.190 nan 0.000 0.444 100 F N -1.101 118.639 119.950 -0.350 0.000 2.084 100 F HA -0.150 4.378 4.527 0.000 0.000 0.296 100 F C 2.383 177.869 175.800 -0.523 0.000 1.111 100 F CA 1.954 59.660 58.000 -0.490 0.000 1.224 100 F CB -0.707 37.880 39.000 -0.689 0.000 0.991 100 F HN 0.091 nan 8.300 nan 0.000 0.471 101 Y N -0.038 120.148 120.300 -0.190 0.000 2.352 101 Y HA -0.110 4.440 4.550 0.000 0.000 0.292 101 Y C 2.562 178.372 175.900 -0.149 0.000 1.136 101 Y CA 0.494 58.452 58.100 -0.237 0.000 1.227 101 Y CB -1.072 37.180 38.460 -0.346 0.000 0.991 101 Y HN 0.064 nan 8.280 nan 0.000 0.545 102 G N 0.518 109.336 108.800 0.031 0.000 2.453 102 G HA2 -0.302 3.658 3.960 0.000 0.000 0.215 102 G HA3 -0.302 3.658 3.960 0.000 0.000 0.215 102 G C 1.574 176.446 174.900 -0.046 0.000 1.201 102 G CA 1.129 46.261 45.100 0.053 0.000 0.784 102 G HN 0.322 nan 8.290 nan 0.000 0.545 103 L N 1.570 122.722 121.223 -0.118 0.000 2.051 103 L HA -0.082 4.258 4.340 0.000 0.000 0.214 103 L C 3.069 179.806 176.870 -0.222 0.000 1.076 103 L CA 2.471 57.223 54.840 -0.148 0.000 0.758 103 L CB -0.771 41.195 42.059 -0.156 0.000 0.890 103 L HN 0.276 nan 8.230 nan 0.000 0.433 104 A N -0.685 121.902 122.820 -0.388 0.000 1.877 104 A HA -0.109 4.211 4.320 0.000 0.000 0.216 104 A C 2.466 179.719 177.584 -0.552 0.000 1.186 104 A CA 2.073 53.636 52.037 -0.790 0.000 0.620 104 A CB -1.273 16.763 19.000 -1.608 0.000 0.822 104 A HN 0.613 nan 8.150 nan 0.000 0.443 105 A N -0.034 122.665 122.820 -0.203 0.000 1.877 105 A HA -0.112 4.208 4.320 0.000 0.000 0.216 105 A C 2.136 179.771 177.584 0.086 0.000 1.186 105 A CA 1.561 53.698 52.037 0.167 0.000 0.620 105 A CB -0.697 18.458 19.000 0.259 0.000 0.822 105 A HN 0.499 nan 8.150 nan 0.000 0.443 106 I N -0.380 120.201 120.570 0.019 0.000 2.068 106 I HA -0.342 3.828 4.170 0.000 0.000 0.238 106 I C 2.509 178.627 176.117 0.002 0.000 1.046 106 I CA 1.771 63.080 61.300 0.014 0.000 1.306 106 I CB -0.456 37.535 38.000 -0.014 0.000 1.023 106 I HN 0.320 nan 8.210 nan 0.000 0.399 107 L N -0.182 121.008 121.223 -0.056 0.000 2.042 107 L HA -0.233 4.107 4.340 0.000 0.000 0.210 107 L C 2.644 179.502 176.870 -0.020 0.000 1.076 107 L CA 1.740 56.543 54.840 -0.061 0.000 0.749 107 L CB -1.069 40.915 42.059 -0.126 0.000 0.893 107 L HN 0.318 nan 8.230 nan 0.000 0.432 108 T N -0.458 114.095 114.554 -0.002 0.000 2.624 108 T HA -0.242 4.109 4.350 0.000 0.000 0.268 108 T C 1.976 176.793 174.700 0.195 0.000 1.041 108 T CA 1.777 63.951 62.100 0.123 0.000 1.159 108 T CB -0.514 68.549 68.868 0.325 0.000 0.863 108 T HN 0.064 nan 8.240 nan 0.000 0.434 109 V N 1.111 121.121 119.914 0.159 0.000 2.255 109 V HA -0.196 3.925 4.120 0.000 0.000 0.247 109 V C 2.722 178.882 176.094 0.110 0.000 1.051 109 V CA 1.634 64.016 62.300 0.138 0.000 1.018 109 V CB -0.767 31.119 31.823 0.105 0.000 0.641 109 V HN 0.342 nan 8.190 nan 0.000 0.445 110 V N -0.216 119.743 119.914 0.074 0.000 2.324 110 V HA -0.323 3.797 4.120 0.000 0.000 0.250 110 V C 2.508 178.647 176.094 0.074 0.000 1.060 110 V CA 2.725 65.058 62.300 0.055 0.000 1.042 110 V CB -1.172 30.666 31.823 0.026 0.000 0.650 110 V HN 0.650 nan 8.190 nan 0.000 0.450 111 T N 0.304 114.914 114.554 0.093 0.000 2.708 111 T HA -0.180 4.170 4.350 0.000 0.000 0.266 111 T C 1.905 176.749 174.700 0.241 0.000 1.037 111 T CA 1.797 63.975 62.100 0.130 0.000 1.146 111 T CB -0.387 68.515 68.868 0.056 0.000 0.865 111 T HN 0.325 nan 8.240 nan 0.000 0.435 112 L N 0.712 122.130 121.223 0.325 0.000 2.079 112 L HA 0.026 4.366 4.340 0.000 0.000 0.210 112 L C 2.121 179.028 176.870 0.061 0.000 1.081 112 L CA 1.428 56.380 54.840 0.187 0.000 0.752 112 L CB -0.522 41.620 42.059 0.139 0.000 0.896 112 L HN 0.265 nan 8.230 nan 0.000 0.433 113 I N -0.919 119.695 120.570 0.074 0.000 2.202 113 I HA -0.205 3.965 4.170 0.000 0.000 0.242 113 I C 2.421 178.561 176.117 0.039 0.000 1.091 113 I CA 1.299 62.625 61.300 0.043 0.000 1.368 113 I CB -0.826 37.200 38.000 0.043 0.000 1.058 113 I HN 0.411 nan 8.210 nan 0.000 0.410 114 G N 0.526 109.358 108.800 0.053 0.000 2.446 114 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 114 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 114 G C 1.607 176.527 174.900 0.034 0.000 1.168 114 G CA 1.336 46.463 45.100 0.044 0.000 0.771 114 G HN 0.410 nan 8.290 nan 0.000 0.551 115 V N -0.008 119.932 119.914 0.044 0.000 3.305 115 V HA 0.088 4.208 4.120 0.000 0.000 0.269 115 V C 1.954 178.041 176.094 -0.011 0.000 1.157 115 V CA 1.283 63.591 62.300 0.013 0.000 1.157 115 V CB -0.384 31.452 31.823 0.022 0.000 0.772 115 V HN 0.455 nan 8.190 nan 0.000 0.498 116 V N -1.343 118.568 119.914 -0.005 0.000 3.177 116 V HA 0.475 4.596 4.120 0.000 0.000 0.342 116 V C 1.096 177.193 176.094 0.005 0.000 1.379 116 V CA 0.778 63.075 62.300 -0.005 0.000 1.191 116 V CB -1.219 30.596 31.823 -0.013 0.000 1.167 116 V HN 0.999 nan 8.190 nan 0.000 0.471 117 T N -3.148 111.412 114.554 0.009 0.000 5.506 117 T HA -0.234 4.117 4.350 0.000 0.000 0.269 117 T C 0.351 175.061 174.700 0.018 0.000 2.212 117 T CA 0.270 62.378 62.100 0.013 0.000 3.781 117 T CB -2.220 66.655 68.868 0.011 0.000 0.479 117 T HN 1.558 nan 8.240 nan 0.000 0.969 118 I N 0.000 120.582 120.570 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 61.313 61.300 0.021 0.000 1.566 118 I CB 0.000 38.015 38.000 0.025 0.000 1.214 118 I HN 0.000 nan 8.210 nan 0.000 0.494