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 1cvj_1_F DATA FIRST_RESID 11 DATA SEQUENCE ASLYVGDLHP DVTEAMLYEK FSPAGPILSI RVCRDMITRR SLGYAYVNFQ DATA SEQUENCE QPADAERALD TMNFDVIKGK PVRIMWSQRD PSLRKSGVGN IXXXXXXXXX DATA SEQUENCE XNKALYDTFS AFGNILSCKV VCXXXXSKGY GFVHFETQEX XXXXXXXXXX DATA SEQUENCE XXXXXXXVFV GRF 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.799 177.584 0.358 0.000 1.274 11 A CA 0.000 52.245 52.037 0.347 0.000 0.836 11 A CB 0.000 19.147 19.000 0.246 0.000 0.831 12 S N 0.401 116.328 115.700 0.380 0.000 2.473 12 S HA 0.801 5.271 4.470 -0.000 0.000 0.307 12 S C -0.444 174.347 174.600 0.318 0.000 1.094 12 S CA -0.368 58.003 58.200 0.285 0.000 1.070 12 S CB 1.280 64.604 63.200 0.206 0.000 1.019 12 S HN 0.454 nan 8.310 nan 0.000 0.480 13 L N 3.076 124.399 121.223 0.167 0.000 2.346 13 L HA 0.552 4.892 4.340 -0.000 0.000 0.274 13 L C -0.891 176.019 176.870 0.065 0.000 1.007 13 L CA -1.003 53.857 54.840 0.033 0.000 0.818 13 L CB 1.274 43.209 42.059 -0.208 0.000 1.284 13 L HN 0.690 nan 8.230 nan 0.000 0.424 14 Y N 2.921 123.183 120.300 -0.064 0.000 2.320 14 Y HA 0.583 5.133 4.550 -0.000 0.000 0.334 14 Y C -0.817 174.983 175.900 -0.167 0.000 1.055 14 Y CA -0.702 57.315 58.100 -0.137 0.000 1.143 14 Y CB 1.708 40.103 38.460 -0.109 0.000 1.193 14 Y HN 0.236 nan 8.280 nan 0.000 0.477 15 V N 7.793 127.200 119.914 -0.845 0.000 2.385 15 V HA 0.738 4.858 4.120 -0.000 0.000 0.277 15 V C -0.192 175.472 176.094 -0.718 0.000 1.012 15 V CA 0.179 62.134 62.300 -0.575 0.000 0.832 15 V CB 0.333 31.994 31.823 -0.270 0.000 1.028 15 V HN 1.071 nan 8.190 nan 0.000 0.436 16 G N 3.333 111.703 108.800 -0.718 0.000 2.613 16 G HA2 0.584 4.544 3.960 -0.000 0.000 0.303 16 G HA3 0.584 4.544 3.960 -0.000 0.000 0.303 16 G C -0.333 174.525 174.900 -0.070 0.000 1.312 16 G CA -0.067 44.837 45.100 -0.327 0.000 1.036 16 G HN 0.820 nan 8.290 nan 0.000 0.513 17 D N -1.791 118.616 120.400 0.012 0.000 2.746 17 D HA -0.119 4.521 4.640 -0.000 0.000 0.236 17 D C -0.328 175.988 176.300 0.026 0.000 1.129 17 D CA 0.431 54.450 54.000 0.030 0.000 0.691 17 D CB -1.099 39.727 40.800 0.044 0.000 1.077 17 D HN 0.078 nan 8.370 nan 0.000 0.432 18 L N 1.035 122.266 121.223 0.015 0.000 2.289 18 L HA 0.265 4.605 4.340 -0.000 0.000 0.285 18 L C 1.079 177.975 176.870 0.043 0.000 1.049 18 L CA -0.534 54.322 54.840 0.027 0.000 0.804 18 L CB 1.067 43.122 42.059 -0.007 0.000 1.195 18 L HN 0.209 nan 8.230 nan 0.000 0.428 19 H N 6.142 125.208 119.070 -0.005 0.000 2.998 19 H HA 0.009 4.565 4.556 -0.000 0.000 0.353 19 H C -1.618 173.707 175.328 -0.005 0.000 1.099 19 H CA -0.615 55.432 56.048 -0.003 0.000 1.393 19 H CB 1.226 30.985 29.762 -0.005 0.000 1.343 19 H HN 0.427 nan 8.280 nan 0.000 0.609 20 P HA -0.037 nan 4.420 nan 0.000 0.239 20 P C -0.164 177.069 177.300 -0.112 0.000 1.184 20 P CA 0.783 63.708 63.100 -0.291 0.000 0.760 20 P CB 0.398 31.905 31.700 -0.322 0.000 0.884 21 D N -0.827 119.636 120.400 0.105 0.000 2.513 21 D HA 0.098 4.738 4.640 -0.000 0.000 0.222 21 D C 0.261 176.649 176.300 0.146 0.000 1.210 21 D CA -0.156 53.954 54.000 0.184 0.000 0.825 21 D CB 0.991 41.959 40.800 0.279 0.000 1.037 21 D HN -0.003 nan 8.370 nan 0.000 0.506 22 V N 2.096 122.086 119.914 0.126 0.000 2.637 22 V HA 0.187 4.307 4.120 -0.000 0.000 0.296 22 V C 1.092 177.204 176.094 0.030 0.000 1.046 22 V CA 0.066 62.407 62.300 0.068 0.000 1.066 22 V CB 1.173 33.030 31.823 0.057 0.000 0.968 22 V HN 0.212 nan 8.190 nan 0.000 0.483 23 T N 0.709 115.278 114.554 0.025 0.000 2.948 23 T HA 0.422 4.772 4.350 -0.000 0.000 0.285 23 T C 0.767 175.482 174.700 0.024 0.000 1.019 23 T CA -0.721 61.388 62.100 0.015 0.000 1.013 23 T CB 1.614 70.490 68.868 0.013 0.000 1.117 23 T HN 0.625 nan 8.240 nan 0.000 0.533 24 E N 0.335 120.544 120.200 0.015 0.000 2.150 24 E HA -0.015 4.335 4.350 -0.000 0.000 0.193 24 E C 2.373 179.019 176.600 0.076 0.000 0.985 24 E CA 0.899 57.319 56.400 0.034 0.000 0.814 24 E CB -0.350 29.353 29.700 0.004 0.000 0.752 24 E HN 0.755 nan 8.360 nan 0.000 0.466 25 A N 1.285 124.135 122.820 0.049 0.000 1.865 25 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 25 A C 2.183 179.836 177.584 0.114 0.000 1.191 25 A CA 1.665 53.744 52.037 0.070 0.000 0.623 25 A CB -0.503 18.514 19.000 0.027 0.000 0.826 25 A HN 0.145 nan 8.150 nan 0.000 0.444 26 M N -0.909 118.731 119.600 0.067 0.000 2.159 26 M HA -0.063 4.417 4.480 -0.000 0.000 0.263 26 M C 2.126 178.455 176.300 0.048 0.000 1.063 26 M CA 1.241 56.567 55.300 0.043 0.000 1.110 26 M CB -0.403 32.208 32.600 0.019 0.000 1.374 26 M HN 0.366 nan 8.290 nan 0.000 0.411 27 L N -1.422 119.855 121.223 0.090 0.000 2.093 27 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 27 L C 2.548 179.536 176.870 0.197 0.000 1.085 27 L CA 1.219 56.151 54.840 0.155 0.000 0.755 27 L CB -0.644 41.522 42.059 0.179 0.000 0.904 27 L HN 0.262 nan 8.230 nan 0.000 0.435 28 Y N 1.170 121.505 120.300 0.059 0.000 2.145 28 Y HA -0.290 4.260 4.550 -0.000 0.000 0.286 28 Y C 2.435 178.351 175.900 0.028 0.000 1.145 28 Y CA 1.842 59.966 58.100 0.040 0.000 1.148 28 Y CB -0.181 38.279 38.460 0.001 0.000 0.981 28 Y HN 0.194 nan 8.280 nan 0.000 0.507 29 E N -0.275 119.914 120.200 -0.019 0.000 2.153 29 E HA -0.238 4.111 4.350 -0.000 0.000 0.194 29 E C 2.012 178.499 176.600 -0.188 0.000 0.988 29 E CA 1.247 57.574 56.400 -0.121 0.000 0.811 29 E CB -0.114 29.580 29.700 -0.011 0.000 0.746 29 E HN 0.243 nan 8.360 nan 0.000 0.466 30 K N 0.656 120.934 120.400 -0.203 0.000 2.007 30 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 30 K C 1.423 177.736 176.600 -0.478 0.000 1.047 30 K CA 1.348 57.404 56.287 -0.386 0.000 0.937 30 K CB -0.198 31.962 32.500 -0.566 0.000 0.718 30 K HN 0.023 nan 8.250 nan 0.000 0.438 31 F N 0.201 120.097 119.950 -0.090 0.000 2.664 31 F HA 0.195 4.722 4.527 -0.000 0.000 0.296 31 F C 2.385 178.158 175.800 -0.045 0.000 1.125 31 F CA 0.520 58.523 58.000 0.005 0.000 1.444 31 F CB -0.518 38.508 39.000 0.042 0.000 1.114 31 F HN 0.044 nan 8.300 nan 0.000 0.576 32 S N 0.995 116.578 115.700 -0.195 0.000 2.392 32 S HA -0.161 4.309 4.470 -0.000 0.000 0.232 32 S C -0.347 174.196 174.600 -0.095 0.000 1.041 32 S CA 1.703 59.675 58.200 -0.379 0.000 1.026 32 S CB -1.027 61.652 63.200 -0.868 0.000 0.845 32 S HN 0.149 nan 8.310 nan 0.000 0.465 33 P HA 0.058 nan 4.420 nan 0.000 0.217 33 P C 1.366 178.695 177.300 0.048 0.000 1.150 33 P CA 1.385 64.477 63.100 -0.014 0.000 0.832 33 P CB -0.227 31.446 31.700 -0.045 0.000 0.787 34 A N -1.128 121.764 122.820 0.120 0.000 2.172 34 A HA 0.355 4.675 4.320 -0.000 0.000 0.216 34 A C 1.160 178.800 177.584 0.092 0.000 1.154 34 A CA 1.398 53.478 52.037 0.072 0.000 0.701 34 A CB -0.925 18.074 19.000 -0.002 0.000 0.789 34 A HN 0.352 nan 8.150 nan 0.000 0.465 35 G N -1.858 107.094 108.800 0.254 0.000 2.353 35 G HA2 0.341 4.301 3.960 -0.000 0.000 0.308 35 G HA3 0.341 4.301 3.960 -0.000 0.000 0.308 35 G C -3.468 171.614 174.900 0.304 0.000 1.418 35 G CA -0.503 44.741 45.100 0.240 0.000 0.966 35 G HN -0.008 nan 8.290 nan 0.000 0.638 36 P HA 0.220 nan 4.420 nan 0.000 0.261 36 P C -0.048 177.345 177.300 0.154 0.000 1.183 36 P CA 0.370 63.564 63.100 0.156 0.000 0.761 36 P CB 0.530 32.301 31.700 0.118 0.000 0.785 37 I N 3.812 124.415 120.570 0.056 0.000 2.385 37 I HA 0.084 4.254 4.170 -0.000 0.000 0.294 37 I C 1.779 177.880 176.117 -0.026 0.000 0.988 37 I CA -0.723 60.517 61.300 -0.100 0.000 1.265 37 I CB 1.611 39.540 38.000 -0.119 0.000 1.388 37 I HN 0.254 nan 8.210 nan 0.000 0.480 38 L N 5.088 126.274 121.223 -0.062 0.000 2.071 38 L HA 0.075 4.415 4.340 -0.000 0.000 0.201 38 L C 0.764 177.612 176.870 -0.037 0.000 1.076 38 L CA 1.399 56.226 54.840 -0.023 0.000 0.755 38 L CB 0.080 42.134 42.059 -0.009 0.000 0.915 38 L HN 0.841 nan 8.230 nan 0.000 0.445 39 S N -2.000 113.662 115.700 -0.064 0.000 2.587 39 S HA 0.575 5.045 4.470 -0.000 0.000 0.269 39 S C -1.147 173.415 174.600 -0.063 0.000 1.154 39 S CA -0.919 57.249 58.200 -0.053 0.000 0.824 39 S CB 1.409 64.584 63.200 -0.042 0.000 1.118 39 S HN -0.051 nan 8.310 nan 0.000 0.462 40 I N 1.380 121.929 120.570 -0.036 0.000 2.569 40 I HA 0.585 4.755 4.170 -0.000 0.000 0.290 40 I C -0.503 175.608 176.117 -0.011 0.000 1.088 40 I CA -0.338 60.947 61.300 -0.025 0.000 1.047 40 I CB 2.106 40.115 38.000 0.016 0.000 1.237 40 I HN 0.893 nan 8.210 nan 0.000 0.421 41 R N 5.770 126.275 120.500 0.008 0.000 2.515 41 R HA 0.542 4.882 4.340 -0.000 0.000 0.291 41 R C -2.129 174.154 176.300 -0.028 0.000 1.046 41 R CA -0.406 55.698 56.100 0.007 0.000 0.914 41 R CB 2.279 32.601 30.300 0.037 0.000 1.191 41 R HN 0.392 nan 8.270 nan 0.000 0.435 42 V N 4.808 124.675 119.914 -0.077 0.000 2.406 42 V HA 0.240 4.360 4.120 -0.000 0.000 0.272 42 V C 0.321 176.300 176.094 -0.191 0.000 1.043 42 V CA -0.575 61.628 62.300 -0.160 0.000 0.915 42 V CB 1.183 32.937 31.823 -0.114 0.000 0.988 42 V HN 0.786 nan 8.190 nan 0.000 0.466 43 C N 6.984 126.064 119.300 -0.366 0.000 2.585 43 C HA 0.507 4.967 4.460 -0.000 0.000 0.406 43 C C 0.752 175.612 174.990 -0.216 0.000 1.312 43 C CA -0.668 58.154 59.018 -0.327 0.000 1.924 43 C CB -0.946 26.416 27.740 -0.630 0.000 2.578 43 C HN 0.834 nan 8.230 nan 0.000 0.580 44 R N 1.116 121.554 120.500 -0.104 0.000 2.854 44 R HA 0.405 4.745 4.340 -0.000 0.000 0.271 44 R C -0.886 175.401 176.300 -0.022 0.000 0.994 44 R CA -0.808 55.257 56.100 -0.059 0.000 0.945 44 R CB 1.453 31.724 30.300 -0.048 0.000 1.194 44 R HN 0.752 nan 8.270 nan 0.000 0.476 45 D N 0.746 121.141 120.400 -0.008 0.000 2.400 45 D HA -0.053 4.587 4.640 -0.000 0.000 0.238 45 D C 1.175 177.476 176.300 0.002 0.000 1.157 45 D CA 0.180 54.184 54.000 0.007 0.000 0.889 45 D CB 0.891 41.696 40.800 0.008 0.000 1.199 45 D HN 0.373 nan 8.370 nan 0.000 0.436 46 M N 2.403 122.008 119.600 0.008 0.000 2.286 46 M HA -0.145 4.335 4.480 -0.000 0.000 0.262 46 M C 1.730 178.030 176.300 0.001 0.000 1.071 46 M CA 1.752 57.055 55.300 0.005 0.000 1.091 46 M CB -0.203 32.402 32.600 0.009 0.000 1.260 46 M HN 0.680 nan 8.290 nan 0.000 0.442 47 I N -2.181 118.390 120.570 0.002 0.000 2.716 47 I HA -0.036 4.134 4.170 -0.000 0.000 0.259 47 I C 2.077 178.192 176.117 -0.002 0.000 1.172 47 I CA 1.704 63.004 61.300 -0.000 0.000 1.478 47 I CB -2.346 35.654 38.000 0.001 0.000 1.104 47 I HN 0.465 nan 8.210 nan 0.000 0.439 48 T N -1.387 113.166 114.554 -0.002 0.000 3.014 48 T HA 0.064 4.414 4.350 -0.000 0.000 0.263 48 T C 1.299 175.995 174.700 -0.007 0.000 1.078 48 T CA 0.447 62.544 62.100 -0.003 0.000 1.135 48 T CB -0.036 68.831 68.868 -0.002 0.000 0.895 48 T HN 0.365 nan 8.240 nan 0.000 0.480 49 R N -0.109 120.385 120.500 -0.009 0.000 3.922 49 R HA -0.146 4.194 4.340 -0.000 0.000 0.447 49 R C 0.494 176.783 176.300 -0.019 0.000 1.035 49 R CA 0.961 57.052 56.100 -0.015 0.000 1.289 49 R CB -2.095 28.196 30.300 -0.014 0.000 1.906 49 R HN 0.651 nan 8.270 nan 0.000 0.540 50 R N 2.563 123.054 120.500 -0.015 0.000 2.523 50 R HA 0.032 4.372 4.340 -0.000 0.000 0.281 50 R C 0.166 176.449 176.300 -0.027 0.000 0.969 50 R CA 0.961 57.049 56.100 -0.020 0.000 1.093 50 R CB 0.425 30.717 30.300 -0.014 0.000 0.917 50 R HN 0.177 nan 8.270 nan 0.000 0.408 51 S N 3.787 119.464 115.700 -0.039 0.000 2.552 51 S HA -0.025 4.445 4.470 -0.000 0.000 0.289 51 S C 1.367 175.945 174.600 -0.036 0.000 1.304 51 S CA -0.342 57.826 58.200 -0.053 0.000 1.063 51 S CB 0.406 63.571 63.200 -0.058 0.000 0.848 51 S HN 0.663 nan 8.310 nan 0.000 0.499 52 L N 4.504 125.698 121.223 -0.048 0.000 2.599 52 L HA 0.209 4.549 4.340 -0.000 0.000 0.230 52 L C 1.947 178.892 176.870 0.124 0.000 1.141 52 L CA 0.539 55.404 54.840 0.042 0.000 0.877 52 L CB -0.943 41.161 42.059 0.076 0.000 1.009 52 L HN 1.106 nan 8.230 nan 0.000 0.447 53 G N 0.043 108.862 108.800 0.031 0.000 2.176 53 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.253 53 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.253 53 G C 0.067 175.029 174.900 0.104 0.000 0.979 53 G CA 0.432 45.571 45.100 0.066 0.000 0.641 53 G HN 0.506 nan 8.290 nan 0.000 0.530 54 Y N -2.305 117.909 120.300 -0.142 0.000 2.655 54 Y HA 0.858 5.408 4.550 -0.000 0.000 0.336 54 Y C -0.168 175.537 175.900 -0.325 0.000 1.154 54 Y CA -0.971 56.946 58.100 -0.306 0.000 1.055 54 Y CB 0.881 39.124 38.460 -0.361 0.000 1.295 54 Y HN 1.077 nan 8.280 nan 0.000 0.465 55 A N 0.559 123.101 122.820 -0.464 0.000 2.593 55 A HA 0.780 5.100 4.320 -0.000 0.000 0.290 55 A C -2.555 174.745 177.584 -0.473 0.000 1.126 55 A CA -0.951 50.822 52.037 -0.439 0.000 0.695 55 A CB 1.183 20.043 19.000 -0.233 0.000 1.290 55 A HN 0.717 nan 8.150 nan 0.000 0.414 56 Y N -0.288 119.935 120.300 -0.129 0.000 2.341 56 Y HA 0.553 5.103 4.550 -0.000 0.000 0.338 56 Y C -0.178 175.629 175.900 -0.155 0.000 0.965 56 Y CA -0.610 57.438 58.100 -0.086 0.000 1.108 56 Y CB 2.258 40.707 38.460 -0.018 0.000 1.180 56 Y HN 0.369 nan 8.280 nan 0.000 0.458 57 V N 4.216 124.076 119.914 -0.090 0.000 2.407 57 V HA 0.391 4.510 4.120 -0.000 0.000 0.291 57 V C -0.997 174.989 176.094 -0.181 0.000 1.018 57 V CA -1.112 61.032 62.300 -0.260 0.000 0.842 57 V CB 1.407 32.848 31.823 -0.636 0.000 0.996 57 V HN 0.769 nan 8.190 nan 0.000 0.426 58 N N 4.403 122.998 118.700 -0.176 0.000 2.392 58 N HA 0.673 5.413 4.740 -0.000 0.000 0.283 58 N C -1.101 174.299 175.510 -0.183 0.000 1.003 58 N CA -0.439 52.569 53.050 -0.070 0.000 0.892 58 N CB 1.665 40.146 38.487 -0.010 0.000 1.193 58 N HN 0.449 nan 8.380 nan 0.000 0.487 59 F N 0.761 120.723 119.950 0.020 0.000 2.403 59 F HA 0.267 4.794 4.527 -0.000 0.000 0.326 59 F C 1.879 177.706 175.800 0.045 0.000 1.081 59 F CA -0.446 57.574 58.000 0.033 0.000 1.041 59 F CB 1.311 40.330 39.000 0.032 0.000 1.234 59 F HN 0.467 nan 8.300 nan 0.000 0.503 60 Q N -0.064 119.873 119.800 0.229 0.000 2.224 60 Q HA -0.065 4.275 4.340 -0.000 0.000 0.203 60 Q C -0.256 175.833 176.000 0.148 0.000 0.970 60 Q CA 0.916 56.806 55.803 0.145 0.000 0.865 60 Q CB 0.197 29.005 28.738 0.117 0.000 0.922 60 Q HN 0.454 nan 8.270 nan 0.000 0.445 61 Q N -0.748 119.166 119.800 0.191 0.000 2.356 61 Q HA 0.197 4.537 4.340 -0.000 0.000 0.270 61 Q C -2.008 174.075 176.000 0.138 0.000 1.058 61 Q CA -1.998 53.883 55.803 0.130 0.000 0.802 61 Q CB 1.647 30.439 28.738 0.090 0.000 1.303 61 Q HN -0.059 nan 8.270 nan 0.000 0.444 62 P HA -0.203 nan 4.420 nan 0.000 0.215 62 P C 0.957 178.332 177.300 0.125 0.000 1.157 62 P CA 1.782 64.978 63.100 0.160 0.000 0.863 62 P CB 0.221 31.983 31.700 0.102 0.000 0.787 63 A N 0.813 123.671 122.820 0.063 0.000 1.927 63 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 63 A C 2.057 179.597 177.584 -0.073 0.000 1.185 63 A CA 2.378 54.428 52.037 0.023 0.000 0.639 63 A CB -1.390 17.618 19.000 0.015 0.000 0.820 63 A HN 0.147 nan 8.150 nan 0.000 0.451 64 D N -0.195 120.114 120.400 -0.151 0.000 2.144 64 D HA 0.001 4.641 4.640 -0.000 0.000 0.200 64 D C 2.218 178.022 176.300 -0.826 0.000 0.978 64 D CA 1.367 55.117 54.000 -0.417 0.000 0.833 64 D CB -0.457 40.113 40.800 -0.383 0.000 0.961 64 D HN 0.460 nan 8.370 nan 0.000 0.470 65 A N 1.005 123.455 122.820 -0.616 0.000 1.972 65 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 65 A C 2.064 179.410 177.584 -0.398 0.000 1.169 65 A CA 1.605 53.342 52.037 -0.501 0.000 0.635 65 A CB -0.450 18.612 19.000 0.103 0.000 0.810 65 A HN 0.274 nan 8.150 nan 0.000 0.446 66 E N -0.522 119.591 120.200 -0.145 0.000 2.230 66 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 66 E C 2.133 178.658 176.600 -0.124 0.000 0.987 66 E CA 0.563 56.932 56.400 -0.052 0.000 0.841 66 E CB -0.079 29.751 29.700 0.217 0.000 0.783 66 E HN 0.628 nan 8.360 nan 0.000 0.481 67 R N 0.422 120.818 120.500 -0.172 0.000 2.062 67 R HA -0.052 4.288 4.340 -0.000 0.000 0.231 67 R C 2.231 178.441 176.300 -0.150 0.000 1.136 67 R CA 1.520 57.537 56.100 -0.139 0.000 0.948 67 R CB -0.388 29.825 30.300 -0.146 0.000 0.845 67 R HN 0.149 nan 8.270 nan 0.000 0.430 68 A N 1.413 124.101 122.820 -0.220 0.000 1.972 68 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 68 A C 2.198 179.739 177.584 -0.071 0.000 1.169 68 A CA 1.147 53.138 52.037 -0.077 0.000 0.635 68 A CB -0.638 18.409 19.000 0.078 0.000 0.810 68 A HN 0.485 nan 8.150 nan 0.000 0.446 69 L N -0.761 120.333 121.223 -0.215 0.000 2.093 69 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 69 L C 0.785 177.514 176.870 -0.236 0.000 1.085 69 L CA 2.059 56.719 54.840 -0.300 0.000 0.755 69 L CB -0.197 41.525 42.059 -0.562 0.000 0.904 69 L HN 0.375 nan 8.230 nan 0.000 0.435 70 D N -1.258 119.047 120.400 -0.158 0.000 2.894 70 D HA 0.099 4.739 4.640 -0.000 0.000 0.248 70 D C 0.466 176.735 176.300 -0.052 0.000 1.291 70 D CA 0.182 54.130 54.000 -0.087 0.000 0.840 70 D CB 0.349 41.136 40.800 -0.021 0.000 1.044 70 D HN 0.103 nan 8.370 nan 0.000 0.484 71 T N -1.137 113.376 114.554 -0.068 0.000 3.285 71 T HA 0.081 4.431 4.350 -0.000 0.000 0.263 71 T C 1.128 175.801 174.700 -0.045 0.000 0.836 71 T CA -0.052 62.025 62.100 -0.038 0.000 0.849 71 T CB 0.110 68.955 68.868 -0.039 0.000 1.252 71 T HN 0.085 nan 8.240 nan 0.000 0.617 72 M N 0.920 120.482 119.600 -0.063 0.000 2.306 72 M HA 0.366 4.845 4.480 -0.000 0.000 0.292 72 M C 0.211 176.454 176.300 -0.094 0.000 1.018 72 M CA -0.214 55.038 55.300 -0.081 0.000 1.007 72 M CB 0.452 32.976 32.600 -0.128 0.000 1.510 72 M HN -0.026 nan 8.290 nan 0.000 0.537 73 N N 0.879 119.475 118.700 -0.173 0.000 2.454 73 N HA 0.031 4.771 4.740 -0.000 0.000 0.260 73 N C 0.237 175.561 175.510 -0.310 0.000 1.218 73 N CA 1.218 54.032 53.050 -0.393 0.000 0.904 73 N CB 0.121 38.191 38.487 -0.695 0.000 1.065 73 N HN 0.339 nan 8.380 nan 0.000 0.462 74 F N -1.766 118.148 119.950 -0.060 0.000 2.507 74 F HA -0.405 4.122 4.527 -0.000 0.000 0.690 74 F C 0.492 176.266 175.800 -0.043 0.000 0.489 74 F CA 0.928 58.899 58.000 -0.049 0.000 0.920 74 F CB -1.502 37.469 39.000 -0.048 0.000 1.747 74 F HN 0.511 nan 8.300 nan 0.000 0.267 75 D N 3.168 123.645 120.400 0.129 0.000 2.478 75 D HA 0.356 4.996 4.640 -0.000 0.000 0.234 75 D C 0.194 176.502 176.300 0.013 0.000 1.154 75 D CA -0.131 53.898 54.000 0.048 0.000 0.874 75 D CB 0.634 41.431 40.800 -0.005 0.000 1.198 75 D HN 0.124 nan 8.370 nan 0.000 0.455 76 V N 1.611 121.526 119.914 0.002 0.000 3.096 76 V HA 0.200 4.320 4.120 -0.000 0.000 0.306 76 V C 0.683 176.754 176.094 -0.039 0.000 1.088 76 V CA 0.000 62.294 62.300 -0.010 0.000 1.129 76 V CB 0.195 32.011 31.823 -0.012 0.000 1.014 76 V HN 0.523 nan 8.190 nan 0.000 0.486 77 I N 2.297 122.848 120.570 -0.031 0.000 2.627 77 I HA 0.271 4.441 4.170 -0.000 0.000 0.288 77 I C 0.041 176.134 176.117 -0.041 0.000 1.202 77 I CA -0.811 60.464 61.300 -0.042 0.000 1.050 77 I CB 1.863 39.844 38.000 -0.033 0.000 1.264 77 I HN 0.608 nan 8.210 nan 0.000 0.429 78 K N 4.482 124.836 120.400 -0.077 0.000 3.356 78 K HA -0.276 4.044 4.320 -0.000 0.000 0.270 78 K C 0.985 177.488 176.600 -0.162 0.000 0.901 78 K CA 0.935 57.130 56.287 -0.154 0.000 0.688 78 K CB -1.034 31.326 32.500 -0.233 0.000 1.460 78 K HN 1.212 nan 8.250 nan 0.000 0.458 79 G N -0.844 107.907 108.800 -0.082 0.000 2.253 79 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.251 79 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.251 79 G C -0.097 174.809 174.900 0.011 0.000 0.998 79 G CA 0.814 45.890 45.100 -0.040 0.000 0.621 79 G HN 0.311 nan 8.290 nan 0.000 0.524 80 K N 0.756 121.175 120.400 0.031 0.000 2.328 80 K HA 0.704 5.024 4.320 -0.000 0.000 0.246 80 K C -2.866 173.760 176.600 0.043 0.000 0.955 80 K CA -2.217 54.101 56.287 0.051 0.000 0.817 80 K CB 2.152 34.701 32.500 0.082 0.000 1.208 80 K HN 0.012 nan 8.250 nan 0.000 0.432 81 P HA 0.153 nan 4.420 nan 0.000 0.292 81 P C -0.914 176.431 177.300 0.076 0.000 1.287 81 P CA -0.851 62.297 63.100 0.081 0.000 0.800 81 P CB 0.963 32.737 31.700 0.123 0.000 0.945 82 V N 1.722 121.665 119.914 0.048 0.000 2.583 82 V HA 0.429 4.549 4.120 -0.000 0.000 0.287 82 V C 0.290 176.374 176.094 -0.015 0.000 1.051 82 V CA -0.544 61.766 62.300 0.016 0.000 1.010 82 V CB 0.902 32.736 31.823 0.019 0.000 0.988 82 V HN 0.425 nan 8.190 nan 0.000 0.478 83 R N 4.944 125.429 120.500 -0.024 0.000 2.233 83 R HA 0.568 4.908 4.340 -0.000 0.000 0.334 83 R C -0.770 175.485 176.300 -0.074 0.000 1.037 83 R CA -0.525 55.542 56.100 -0.056 0.000 0.920 83 R CB 0.417 30.740 30.300 0.039 0.000 1.137 83 R HN 0.889 nan 8.270 nan 0.000 0.492 84 I N 6.558 127.024 120.570 -0.174 0.000 2.396 84 I HA 0.342 4.512 4.170 -0.000 0.000 0.292 84 I C 0.298 176.317 176.117 -0.163 0.000 0.999 84 I CA -0.513 60.694 61.300 -0.156 0.000 1.310 84 I CB 1.404 39.297 38.000 -0.180 0.000 1.404 84 I HN 0.598 nan 8.210 nan 0.000 0.496 85 M N 3.374 122.942 119.600 -0.053 0.000 2.578 85 M HA 0.448 4.928 4.480 -0.000 0.000 0.276 85 M C -1.952 174.329 176.300 -0.033 0.000 1.245 85 M CA -0.849 54.394 55.300 -0.095 0.000 0.871 85 M CB 1.538 34.118 32.600 -0.032 0.000 1.722 85 M HN 0.350 nan 8.290 nan 0.000 0.473 86 W N 1.804 123.107 121.300 0.005 0.000 2.347 86 W HA 0.258 4.918 4.660 -0.000 0.000 0.333 86 W C 0.926 177.468 176.519 0.038 0.000 1.383 86 W CA 0.370 57.728 57.345 0.021 0.000 1.283 86 W CB 0.512 29.970 29.460 -0.003 0.000 1.253 86 W HN 0.719 nan 8.180 nan 0.000 0.563 87 S N 3.208 119.139 115.700 0.385 0.000 2.575 87 S HA -0.051 4.419 4.470 -0.000 0.000 0.295 87 S C -0.215 174.501 174.600 0.193 0.000 1.267 87 S CA 0.095 58.484 58.200 0.315 0.000 1.074 87 S CB 0.366 63.804 63.200 0.397 0.000 0.829 87 S HN 0.396 nan 8.310 nan 0.000 0.497 88 Q N 4.091 123.948 119.800 0.095 0.000 2.483 88 Q HA 0.369 4.709 4.340 -0.000 0.000 0.245 88 Q C 0.138 176.137 176.000 -0.003 0.000 0.902 88 Q CA -0.311 55.506 55.803 0.023 0.000 0.767 88 Q CB 0.643 29.360 28.738 -0.035 0.000 1.341 88 Q HN 0.771 nan 8.270 nan 0.000 0.453 89 R N 1.300 121.824 120.500 0.040 0.000 2.236 89 R HA 0.068 4.408 4.340 -0.000 0.000 0.208 89 R C -0.127 176.167 176.300 -0.010 0.000 1.036 89 R CA 0.485 56.609 56.100 0.040 0.000 1.001 89 R CB 0.400 30.748 30.300 0.079 0.000 0.896 89 R HN 0.463 nan 8.270 nan 0.000 0.464 90 D N 1.385 121.772 120.400 -0.023 0.000 2.317 90 D HA 0.035 4.675 4.640 -0.000 0.000 0.252 90 D C -1.422 174.843 176.300 -0.058 0.000 1.174 90 D CA -2.289 51.692 54.000 -0.031 0.000 0.866 90 D CB 1.446 42.231 40.800 -0.024 0.000 1.127 90 D HN -0.032 nan 8.370 nan 0.000 0.467 91 P HA -0.088 nan 4.420 nan 0.000 0.236 91 P C 1.222 178.490 177.300 -0.054 0.000 1.177 91 P CA 0.317 63.370 63.100 -0.078 0.000 0.773 91 P CB 0.132 31.789 31.700 -0.071 0.000 0.878 92 S N 0.611 116.290 115.700 -0.034 0.000 2.414 92 S HA -0.249 4.221 4.470 -0.000 0.000 0.241 92 S C 1.951 176.545 174.600 -0.009 0.000 1.079 92 S CA 1.391 59.581 58.200 -0.016 0.000 1.087 92 S CB -1.747 61.447 63.200 -0.011 0.000 0.927 92 S HN 0.150 nan 8.310 nan 0.000 0.456 93 L N 0.941 122.148 121.223 -0.027 0.000 2.034 93 L HA 0.061 4.401 4.340 -0.000 0.000 0.203 93 L C 3.071 179.955 176.870 0.024 0.000 1.074 93 L CA 1.245 56.080 54.840 -0.009 0.000 0.748 93 L CB -0.344 41.675 42.059 -0.066 0.000 0.905 93 L HN 0.303 nan 8.230 nan 0.000 0.439 94 R N -0.021 120.448 120.500 -0.052 0.000 2.139 94 R HA -0.267 4.073 4.340 -0.000 0.000 0.243 94 R C 2.203 178.495 176.300 -0.014 0.000 1.145 94 R CA 1.750 57.832 56.100 -0.030 0.000 0.976 94 R CB -0.246 29.969 30.300 -0.142 0.000 0.866 94 R HN 0.346 nan 8.270 nan 0.000 0.449 95 K N 0.718 121.114 120.400 -0.008 0.000 2.103 95 K HA -0.064 4.256 4.320 -0.000 0.000 0.204 95 K C 1.394 178.025 176.600 0.051 0.000 1.052 95 K CA 1.568 57.865 56.287 0.016 0.000 0.945 95 K CB 0.138 32.644 32.500 0.010 0.000 0.722 95 K HN 0.136 nan 8.250 nan 0.000 0.443 96 S N -0.340 115.393 115.700 0.055 0.000 2.618 96 S HA 0.160 4.630 4.470 -0.000 0.000 0.242 96 S C 0.914 175.557 174.600 0.071 0.000 0.972 96 S CA -0.046 58.198 58.200 0.073 0.000 1.004 96 S CB 0.201 63.440 63.200 0.065 0.000 0.778 96 S HN 0.397 nan 8.310 nan 0.000 0.459 97 G N 2.087 110.898 108.800 0.017 0.000 2.176 97 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.273 97 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.273 97 G C 1.033 175.863 174.900 -0.117 0.000 0.730 97 G CA 0.716 45.686 45.100 -0.216 0.000 0.879 97 G HN 1.243 nan 8.290 nan 0.000 0.454 98 V N -1.961 117.990 119.914 0.061 0.000 2.255 98 V HA -0.015 4.105 4.120 -0.000 0.000 0.247 98 V C 2.301 178.436 176.094 0.068 0.000 1.051 98 V CA 2.256 64.603 62.300 0.079 0.000 1.018 98 V CB -0.861 31.026 31.823 0.105 0.000 0.641 98 V HN 0.652 nan 8.190 nan 0.000 0.445 99 G N 0.995 109.861 108.800 0.109 0.000 3.591 99 G HA2 0.198 4.158 3.960 -0.000 0.000 0.282 99 G HA3 0.198 4.158 3.960 -0.000 0.000 0.282 99 G C 0.049 174.936 174.900 -0.022 0.000 1.238 99 G CA -0.096 45.105 45.100 0.167 0.000 0.993 99 G HN 0.537 nan 8.290 nan 0.000 0.542 100 N N 1.029 119.520 118.700 -0.350 0.000 2.444 100 N HA 0.461 5.201 4.740 -0.000 0.000 0.262 100 N C 0.184 175.611 175.510 -0.138 0.000 0.974 100 N CA -0.705 52.010 53.050 -0.557 0.000 0.933 100 N CB 0.885 38.701 38.487 -1.118 0.000 1.137 100 N HN 0.314 nan 8.380 nan 0.000 0.498 113 K N 1.546 121.359 120.400 -0.979 0.000 2.293 113 K HA -0.023 4.297 4.320 -0.000 0.000 0.204 113 K C 1.566 178.051 176.600 -0.193 0.000 1.045 113 K CA 1.782 57.712 56.287 -0.595 0.000 0.933 113 K CB 0.047 32.411 32.500 -0.226 0.000 0.736 113 K HN 0.274 nan 8.250 nan 0.000 0.463 114 A N 1.059 123.781 122.820 -0.163 0.000 1.984 114 A HA 0.046 4.366 4.320 -0.000 0.000 0.203 114 A C 1.957 179.563 177.584 0.036 0.000 1.292 114 A CA -0.077 51.947 52.037 -0.022 0.000 0.782 114 A CB -0.246 18.741 19.000 -0.021 0.000 0.924 114 A HN 0.182 nan 8.150 nan 0.000 0.475 115 L N -0.811 120.401 121.223 -0.018 0.000 2.129 115 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 115 L C 2.008 178.976 176.870 0.165 0.000 1.087 115 L CA 2.323 57.196 54.840 0.055 0.000 0.757 115 L CB -1.008 41.009 42.059 -0.070 0.000 0.896 115 L HN 0.515 nan 8.230 nan 0.000 0.434 116 Y N 0.905 121.217 120.300 0.020 0.000 2.090 116 Y HA -0.221 4.329 4.550 -0.000 0.000 0.274 116 Y C 2.395 178.440 175.900 0.241 0.000 1.110 116 Y CA 1.995 60.188 58.100 0.155 0.000 1.092 116 Y CB -0.846 37.780 38.460 0.277 0.000 0.992 116 Y HN 0.317 nan 8.280 nan 0.000 0.479 117 D N -0.648 119.798 120.400 0.077 0.000 2.244 117 D HA -0.277 4.363 4.640 -0.000 0.000 0.197 117 D C 2.028 178.337 176.300 0.014 0.000 1.006 117 D CA 2.198 56.188 54.000 -0.017 0.000 0.888 117 D CB -0.701 40.151 40.800 0.087 0.000 0.912 117 D HN 0.491 nan 8.370 nan 0.000 0.452 118 T N -1.606 113.017 114.554 0.115 0.000 3.072 118 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 118 T C 1.140 175.784 174.700 -0.093 0.000 1.127 118 T CA 0.590 62.713 62.100 0.038 0.000 1.107 118 T CB -0.132 68.765 68.868 0.049 0.000 0.910 118 T HN 0.022 nan 8.240 nan 0.000 0.513 119 F N 0.058 119.985 119.950 -0.039 0.000 2.767 119 F HA 0.460 4.987 4.527 -0.000 0.000 0.323 119 F C 2.357 178.238 175.800 0.134 0.000 1.091 119 F CA -0.489 57.523 58.000 0.020 0.000 1.192 119 F CB -0.123 38.847 39.000 -0.051 0.000 1.056 119 F HN 0.027 nan 8.300 nan 0.000 0.571 120 S N 0.896 116.627 115.700 0.051 0.000 2.407 120 S HA -0.293 4.177 4.470 -0.000 0.000 0.235 120 S C 2.417 177.088 174.600 0.119 0.000 1.036 120 S CA 1.298 59.449 58.200 -0.082 0.000 1.013 120 S CB -0.582 62.470 63.200 -0.246 0.000 0.820 120 S HN 0.413 nan 8.310 nan 0.000 0.476 121 A N 1.925 124.849 122.820 0.173 0.000 1.837 121 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 121 A C 1.688 179.366 177.584 0.156 0.000 1.210 121 A CA 1.852 53.971 52.037 0.137 0.000 0.632 121 A CB -1.358 17.714 19.000 0.119 0.000 0.843 121 A HN 0.426 nan 8.150 nan 0.000 0.448 122 F N -0.155 119.769 119.950 -0.043 0.000 2.229 122 F HA 0.023 4.550 4.527 -0.000 0.000 0.300 122 F C 1.758 177.448 175.800 -0.182 0.000 1.043 122 F CA 1.329 59.227 58.000 -0.171 0.000 1.339 122 F CB -1.019 37.775 39.000 -0.344 0.000 1.076 122 F HN 0.714 nan 8.300 nan 0.000 0.518 123 G N -1.052 107.849 108.800 0.168 0.000 2.240 123 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.199 123 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.199 123 G C -1.280 173.782 174.900 0.270 0.000 1.342 123 G CA -0.509 44.678 45.100 0.145 0.000 1.145 123 G HN 0.226 nan 8.290 nan 0.000 0.477 124 N N 0.753 119.619 118.700 0.276 0.000 2.422 124 N HA 0.567 5.307 4.740 -0.000 0.000 0.264 124 N C 0.092 175.869 175.510 0.444 0.000 1.063 124 N CA -0.261 52.983 53.050 0.323 0.000 0.959 124 N CB 0.689 39.314 38.487 0.230 0.000 1.087 124 N HN 0.851 nan 8.380 nan 0.000 0.483 125 I N 1.733 122.559 120.570 0.427 0.000 2.441 125 I HA 0.297 4.467 4.170 -0.000 0.000 0.295 125 I C -0.258 175.966 176.117 0.178 0.000 0.994 125 I CA -0.812 60.666 61.300 0.297 0.000 1.144 125 I CB 1.136 39.248 38.000 0.187 0.000 1.314 125 I HN 0.322 nan 8.210 nan 0.000 0.445 126 L N 4.108 125.380 121.223 0.082 0.000 2.179 126 L HA 0.228 4.567 4.340 -0.000 0.000 0.208 126 L C 1.024 177.865 176.870 -0.048 0.000 1.096 126 L CA 1.020 55.865 54.840 0.008 0.000 0.779 126 L CB -1.038 40.954 42.059 -0.111 0.000 0.922 126 L HN 0.885 nan 8.230 nan 0.000 0.443 127 S N -1.728 113.943 115.700 -0.048 0.000 2.586 127 S HA 0.541 5.011 4.470 -0.000 0.000 0.277 127 S C -1.529 173.052 174.600 -0.032 0.000 1.131 127 S CA -0.763 57.401 58.200 -0.059 0.000 0.848 127 S CB 0.888 64.032 63.200 -0.094 0.000 1.091 127 S HN 0.236 nan 8.310 nan 0.000 0.453 128 C N 2.857 122.177 119.300 0.032 0.000 2.832 128 C HA 0.853 5.312 4.460 -0.000 0.000 0.383 128 C C -1.144 173.937 174.990 0.151 0.000 1.046 128 C CA -0.829 58.223 59.018 0.057 0.000 1.242 128 C CB 0.429 28.194 27.740 0.041 0.000 1.693 128 C HN 1.072 nan 8.230 nan 0.000 0.497 129 K N 2.595 123.081 120.400 0.144 0.000 2.375 129 K HA 0.787 5.107 4.320 -0.000 0.000 0.249 129 K C -1.474 175.218 176.600 0.154 0.000 0.942 129 K CA -0.576 55.806 56.287 0.158 0.000 0.806 129 K CB 2.420 34.998 32.500 0.130 0.000 1.227 129 K HN 0.681 nan 8.250 nan 0.000 0.430 130 V N 3.983 123.924 119.914 0.046 0.000 2.275 130 V HA 0.100 4.220 4.120 -0.000 0.000 0.272 130 V C 0.148 176.198 176.094 -0.073 0.000 1.028 130 V CA -0.872 61.399 62.300 -0.048 0.000 0.810 130 V CB 1.016 32.790 31.823 -0.083 0.000 1.043 130 V HN 0.632 nan 8.190 nan 0.000 0.453 131 V N 6.311 126.149 119.914 -0.127 0.000 2.742 131 V HA -0.060 4.060 4.120 -0.000 0.000 0.302 131 V C 0.237 176.218 176.094 -0.188 0.000 1.133 131 V CA 1.107 63.297 62.300 -0.183 0.000 1.284 131 V CB -0.205 31.290 31.823 -0.548 0.000 0.850 131 V HN 1.063 nan 8.190 nan 0.000 0.494 138 K N 0.668 121.045 120.400 -0.037 0.000 2.728 138 K HA -0.182 4.138 4.320 -0.000 0.000 0.241 138 K C 2.236 178.839 176.600 0.005 0.000 0.930 138 K CA 2.869 59.135 56.287 -0.034 0.000 0.715 138 K CB -2.768 29.670 32.500 -0.103 0.000 1.226 138 K HN 2.298 nan 8.250 nan 0.000 0.469 139 G N -2.149 106.661 108.800 0.017 0.000 5.219 139 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.267 139 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.267 139 G C 0.624 175.583 174.900 0.098 0.000 1.495 139 G CA 0.852 46.010 45.100 0.097 0.000 0.988 139 G HN 2.110 nan 8.290 nan 0.000 0.707 140 Y N 0.483 120.731 120.300 -0.085 0.000 2.486 140 Y HA 0.752 5.302 4.550 -0.000 0.000 0.356 140 Y C 0.824 176.581 175.900 -0.237 0.000 1.330 140 Y CA -0.935 57.067 58.100 -0.163 0.000 1.557 140 Y CB 0.152 38.479 38.460 -0.222 0.000 1.647 140 Y HN 1.465 nan 8.280 nan 0.000 0.585 141 G N -1.081 107.539 108.800 -0.300 0.000 2.523 141 G HA2 0.521 4.480 3.960 -0.000 0.000 0.291 141 G HA3 0.521 4.480 3.960 -0.000 0.000 0.291 141 G C -2.218 172.350 174.900 -0.553 0.000 1.450 141 G CA -1.158 43.678 45.100 -0.441 0.000 0.790 141 G HN 0.533 nan 8.290 nan 0.000 0.496 142 F N -1.073 118.842 119.950 -0.059 0.000 2.654 142 F HA 0.886 5.413 4.527 -0.000 0.000 0.334 142 F C -0.008 175.635 175.800 -0.262 0.000 1.078 142 F CA -1.567 56.366 58.000 -0.111 0.000 0.986 142 F CB 2.151 41.112 39.000 -0.065 0.000 1.362 142 F HN 0.583 nan 8.300 nan 0.000 0.498 143 V N 0.247 120.078 119.914 -0.137 0.000 2.739 143 V HA 0.365 4.484 4.120 -0.000 0.000 0.293 143 V C -1.969 173.842 176.094 -0.472 0.000 1.199 143 V CA -0.214 61.852 62.300 -0.390 0.000 0.931 143 V CB 1.295 32.674 31.823 -0.741 0.000 1.052 143 V HN 0.932 nan 8.190 nan 0.000 0.441 144 H N 5.772 124.585 119.070 -0.428 0.000 2.489 144 H HA 0.701 5.257 4.556 -0.000 0.000 0.322 144 H C -1.090 174.026 175.328 -0.353 0.000 1.091 144 H CA -0.370 55.480 56.048 -0.330 0.000 1.291 144 H CB 1.219 30.846 29.762 -0.224 0.000 1.436 144 H HN 0.620 nan 8.280 nan 0.000 0.480 145 F N 1.418 121.525 119.950 0.261 0.000 2.523 145 F HA 0.142 4.669 4.527 -0.000 0.000 0.329 145 F C 1.534 177.442 175.800 0.180 0.000 1.061 145 F CA -0.726 57.386 58.000 0.186 0.000 0.967 145 F CB 1.650 40.740 39.000 0.151 0.000 1.218 145 F HN 0.640 nan 8.300 nan 0.000 0.480 146 E N 0.120 120.532 120.200 0.354 0.000 2.046 146 E HA -0.044 4.306 4.350 -0.000 0.000 0.190 146 E C -0.121 176.578 176.600 0.165 0.000 0.982 146 E CA 1.008 57.525 56.400 0.194 0.000 0.800 146 E CB 0.210 30.001 29.700 0.152 0.000 0.756 146 E HN 0.626 nan 8.360 nan 0.000 0.449 147 T N 0.490 115.142 114.554 0.163 0.000 2.907 147 T HA 0.059 4.409 4.350 -0.000 0.000 0.284 147 T C 0.434 175.207 174.700 0.122 0.000 1.004 147 T CA -0.518 61.646 62.100 0.107 0.000 1.063 147 T CB 1.642 70.545 68.868 0.059 0.000 0.992 147 T HN 0.100 nan 8.240 nan 0.000 0.483 148 Q N 0.984 120.843 119.800 0.098 0.000 2.443 148 Q HA -0.031 4.309 4.340 -0.000 0.000 0.213 148 Q C 1.053 177.099 176.000 0.078 0.000 0.982 148 Q CA 1.367 57.231 55.803 0.101 0.000 0.894 148 Q CB -0.154 28.630 28.738 0.077 0.000 0.947 148 Q HN 0.865 nan 8.270 nan 0.000 0.480 169 F N 5.540 125.509 119.950 0.033 0.000 2.421 169 F HA 0.939 5.466 4.527 -0.000 0.000 0.337 169 F C -0.478 175.352 175.800 0.050 0.000 1.105 169 F CA -0.752 57.267 58.000 0.031 0.000 1.049 169 F CB 1.814 40.817 39.000 0.005 0.000 1.139 169 F HN 0.590 nan 8.300 nan 0.000 0.479 170 V N 4.074 123.469 119.914 -0.865 0.000 3.040 170 V HA 1.011 5.131 4.120 -0.000 0.000 0.312 170 V C 0.015 175.584 176.094 -0.874 0.000 1.115 170 V CA -0.238 61.633 62.300 -0.714 0.000 0.998 170 V CB 1.353 33.071 31.823 -0.175 0.000 1.042 170 V HN 1.239 nan 8.190 nan 0.000 0.433 171 G N 1.296 109.823 108.800 -0.455 0.000 2.369 171 G HA2 0.280 4.240 3.960 -0.000 0.000 0.293 171 G HA3 0.280 4.240 3.960 -0.000 0.000 0.293 171 G C -0.826 174.051 174.900 -0.039 0.000 1.301 171 G CA -0.572 44.412 45.100 -0.193 0.000 0.913 171 G HN 0.845 nan 8.290 nan 0.000 0.540 172 R N -1.147 119.389 120.500 0.061 0.000 2.709 172 R HA 0.124 4.464 4.340 -0.000 0.000 0.272 172 R C -0.100 176.298 176.300 0.164 0.000 0.977 172 R CA 0.361 56.529 56.100 0.114 0.000 1.105 172 R CB -0.041 30.325 30.300 0.111 0.000 0.956 172 R HN 0.566 nan 8.270 nan 0.000 0.437 173 F N 0.000 119.962 119.950 0.021 0.000 2.286 173 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 173 F CA 0.000 58.023 58.000 0.039 0.000 1.383 173 F CB 0.000 39.003 39.000 0.005 0.000 1.145 173 F HN 0.000 nan 8.300 nan 0.000 0.574