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 3b4r_1_B DATA FIRST_RESID 3 DATA SEQUENCE YSIRLFKIMG IPIELHITFI LFLVVIIGLS IMNNSIFWAV LFILLFVSVV DATA SEQUENCE LHELGHSYVA KKYGVKIEKI LLLPIGGVAM MDKIPKEGEL RIGIAGPLVS DATA SEQUENCE FIIGIVLLIV SQFFDINING YPLLYTLSLL NLMLGGFNLI PAFPMDGGRI DATA SEQUENCE LRAILSKKYG YLKSTKIAAN IGKSLALIML LFGLLSMNII LILVSLFVYF DATA SEQUENCE GAEQESRVVE VETIFK 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.769 175.900 -0.218 0.000 1.272 3 Y CA 0.000 57.992 58.100 -0.180 0.000 1.940 3 Y CB 0.000 38.403 38.460 -0.096 0.000 1.050 4 S N 1.174 116.712 115.700 -0.271 0.000 2.607 4 S HA 0.826 5.294 4.470 -0.002 0.000 0.272 4 S C -0.532 173.915 174.600 -0.255 0.000 1.166 4 S CA -0.623 57.406 58.200 -0.285 0.000 1.021 4 S CB 1.109 64.213 63.200 -0.161 0.000 1.113 4 S HN 0.671 nan 8.310 nan 0.000 0.531 5 I N 1.587 122.072 120.570 -0.142 0.000 2.478 5 I HA 0.348 4.517 4.170 -0.002 0.000 0.287 5 I C -0.125 175.959 176.117 -0.055 0.000 1.042 5 I CA -1.005 60.234 61.300 -0.103 0.000 1.067 5 I CB 1.715 39.650 38.000 -0.109 0.000 1.233 5 I HN 0.622 nan 8.210 nan 0.000 0.431 6 R N 4.870 125.357 120.500 -0.022 0.000 2.678 6 R HA 0.008 4.347 4.340 -0.002 0.000 0.264 6 R C -0.041 176.222 176.300 -0.062 0.000 0.995 6 R CA -0.061 56.027 56.100 -0.021 0.000 1.098 6 R CB 0.772 31.084 30.300 0.020 0.000 0.949 6 R HN 0.610 nan 8.270 nan 0.000 0.422 7 L N 0.855 122.006 121.223 -0.121 0.000 2.920 7 L HA 0.420 4.759 4.340 -0.002 0.000 0.168 7 L C -0.658 176.139 176.870 -0.121 0.000 1.141 7 L CA 0.829 55.522 54.840 -0.245 0.000 0.859 7 L CB 0.419 42.149 42.059 -0.548 0.000 1.398 7 L HN 0.740 nan 8.230 nan 0.000 0.517 8 F N -1.982 117.998 119.950 0.050 0.000 2.793 8 F HA 0.637 5.163 4.527 -0.002 0.000 0.316 8 F C -1.225 174.603 175.800 0.047 0.000 1.147 8 F CA -1.776 56.250 58.000 0.044 0.000 0.930 8 F CB 0.054 39.079 39.000 0.042 0.000 1.277 8 F HN -0.202 nan 8.300 nan 0.000 0.443 9 K N 1.692 122.330 120.400 0.396 0.000 2.185 9 K HA 0.895 5.214 4.320 -0.002 0.000 0.240 9 K C -1.142 175.581 176.600 0.205 0.000 0.983 9 K CA -0.565 55.879 56.287 0.262 0.000 0.873 9 K CB 1.902 34.490 32.500 0.147 0.000 1.118 9 K HN 0.748 nan 8.250 nan 0.000 0.441 10 I N 2.002 122.663 120.570 0.153 0.000 2.827 10 I HA 0.166 4.334 4.170 -0.002 0.000 0.298 10 I C -0.053 176.107 176.117 0.073 0.000 1.235 10 I CA -1.027 60.326 61.300 0.088 0.000 1.021 10 I CB 1.966 40.023 38.000 0.096 0.000 1.259 10 I HN 0.796 nan 8.210 nan 0.000 0.427 11 M N 2.914 122.544 119.600 0.050 0.000 2.375 11 M HA -0.208 4.270 4.480 -0.002 0.000 0.197 11 M C 0.629 176.960 176.300 0.052 0.000 0.414 11 M CA 1.358 56.687 55.300 0.048 0.000 0.442 11 M CB -2.515 30.117 32.600 0.054 0.000 1.527 11 M HN 1.178 nan 8.290 nan 0.000 0.864 12 G N 0.563 109.395 108.800 0.053 0.000 2.160 12 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.244 12 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.244 12 G C -0.154 174.781 174.900 0.057 0.000 1.022 12 G CA 0.300 45.431 45.100 0.052 0.000 0.741 12 G HN 0.847 nan 8.290 nan 0.000 0.508 13 I N -0.032 120.580 120.570 0.070 0.000 2.499 13 I HA 0.314 4.483 4.170 -0.002 0.000 0.288 13 I C -2.541 173.626 176.117 0.084 0.000 1.048 13 I CA -2.628 58.715 61.300 0.070 0.000 1.062 13 I CB 2.665 40.706 38.000 0.069 0.000 1.238 13 I HN -0.196 nan 8.210 nan 0.000 0.426 14 P HA 0.235 nan 4.420 nan 0.000 0.271 14 P C -0.682 176.653 177.300 0.059 0.000 1.233 14 P CA 0.233 63.376 63.100 0.072 0.000 0.764 14 P CB 0.445 32.180 31.700 0.058 0.000 0.825 15 I N 3.942 124.543 120.570 0.053 0.000 2.328 15 I HA 0.230 4.399 4.170 -0.002 0.000 0.287 15 I C 0.705 176.767 176.117 -0.092 0.000 1.012 15 I CA -0.304 60.990 61.300 -0.009 0.000 1.195 15 I CB 1.047 39.056 38.000 0.014 0.000 1.350 15 I HN 0.277 nan 8.210 nan 0.000 0.464 16 E N 5.416 125.581 120.200 -0.059 0.000 2.264 16 E HA 0.585 4.933 4.350 -0.002 0.000 0.260 16 E C -1.293 175.275 176.600 -0.054 0.000 0.961 16 E CA -1.053 55.312 56.400 -0.058 0.000 0.834 16 E CB 2.816 32.510 29.700 -0.010 0.000 1.230 16 E HN 0.249 nan 8.360 nan 0.000 0.412 17 L N 1.755 122.962 121.223 -0.028 0.000 2.377 17 L HA 0.210 4.549 4.340 -0.002 0.000 0.270 17 L C -0.652 176.288 176.870 0.117 0.000 0.991 17 L CA -0.459 54.403 54.840 0.035 0.000 0.851 17 L CB 0.864 42.928 42.059 0.008 0.000 1.218 17 L HN 0.515 nan 8.230 nan 0.000 0.420 18 H N 4.003 123.135 119.070 0.104 0.000 2.771 18 H HA 0.141 4.696 4.556 -0.002 0.000 0.364 18 H C 1.326 176.722 175.328 0.112 0.000 1.133 18 H CA 0.671 56.773 56.048 0.091 0.000 1.423 18 H CB 1.091 30.914 29.762 0.102 0.000 1.425 18 H HN 0.728 nan 8.280 nan 0.000 0.606 19 I N 2.342 123.147 120.570 0.392 0.000 2.229 19 I HA -0.375 3.794 4.170 -0.002 0.000 0.250 19 I C 2.193 178.510 176.117 0.335 0.000 1.096 19 I CA 1.565 63.031 61.300 0.277 0.000 1.358 19 I CB -0.597 37.508 38.000 0.174 0.000 1.047 19 I HN 0.585 nan 8.210 nan 0.000 0.422 20 T N 0.865 115.642 114.554 0.371 0.000 2.649 20 T HA -0.266 4.083 4.350 -0.002 0.000 0.268 20 T C 1.637 176.378 174.700 0.069 0.000 1.036 20 T CA 1.890 64.068 62.100 0.130 0.000 1.157 20 T CB -0.458 68.306 68.868 -0.173 0.000 0.861 20 T HN 0.216 nan 8.240 nan 0.000 0.445 21 F N 0.391 120.404 119.950 0.105 0.000 2.456 21 F HA 0.264 4.790 4.527 -0.002 0.000 0.298 21 F C 1.990 177.997 175.800 0.345 0.000 1.104 21 F CA -0.144 58.002 58.000 0.245 0.000 1.435 21 F CB -0.263 38.868 39.000 0.218 0.000 1.078 21 F HN 0.151 nan 8.300 nan 0.000 0.546 22 I N -0.966 119.855 120.570 0.417 0.000 2.277 22 I HA -0.242 3.927 4.170 -0.002 0.000 0.243 22 I C 2.374 178.613 176.117 0.203 0.000 1.094 22 I CA 0.842 62.291 61.300 0.247 0.000 1.393 22 I CB -0.612 37.468 38.000 0.135 0.000 1.078 22 I HN 0.106 nan 8.210 nan 0.000 0.417 23 L N 0.846 122.215 121.223 0.244 0.000 2.012 23 L HA -0.260 4.079 4.340 -0.002 0.000 0.210 23 L C 2.433 179.485 176.870 0.303 0.000 1.073 23 L CA 1.917 56.901 54.840 0.241 0.000 0.748 23 L CB -0.749 41.490 42.059 0.300 0.000 0.891 23 L HN 0.132 nan 8.230 nan 0.000 0.431 24 F N -0.251 119.863 119.950 0.273 0.000 2.171 24 F HA -0.186 4.340 4.527 -0.002 0.000 0.300 24 F C 2.051 178.005 175.800 0.258 0.000 1.090 24 F CA 1.745 59.942 58.000 0.329 0.000 1.293 24 F CB -0.558 38.586 39.000 0.240 0.000 1.013 24 F HN 0.259 nan 8.300 nan 0.000 0.486 25 L N 0.032 121.262 121.223 0.012 0.000 1.994 25 L HA -0.151 4.188 4.340 -0.002 0.000 0.208 25 L C 2.238 178.876 176.870 -0.386 0.000 1.071 25 L CA 2.003 56.479 54.840 -0.607 0.000 0.745 25 L CB -1.274 40.510 42.059 -0.459 0.000 0.892 25 L HN 0.008 nan 8.230 nan 0.000 0.431 26 V N -0.506 119.314 119.914 -0.157 0.000 2.282 26 V HA -0.342 3.776 4.120 -0.002 0.000 0.249 26 V C 2.586 178.612 176.094 -0.114 0.000 1.057 26 V CA 1.946 64.181 62.300 -0.109 0.000 1.032 26 V CB -0.890 30.916 31.823 -0.028 0.000 0.645 26 V HN 0.429 nan 8.190 nan 0.000 0.447 27 V N -0.317 119.555 119.914 -0.070 0.000 2.332 27 V HA -0.277 3.842 4.120 -0.002 0.000 0.248 27 V C 2.168 178.166 176.094 -0.160 0.000 1.055 27 V CA 2.253 64.513 62.300 -0.066 0.000 1.038 27 V CB -0.537 31.321 31.823 0.058 0.000 0.651 27 V HN 0.460 nan 8.190 nan 0.000 0.450 28 I N -0.673 119.755 120.570 -0.236 0.000 2.252 28 I HA -0.220 3.949 4.170 -0.002 0.000 0.245 28 I C 2.324 178.342 176.117 -0.165 0.000 1.102 28 I CA 1.661 62.852 61.300 -0.182 0.000 1.385 28 I CB -0.267 37.593 38.000 -0.233 0.000 1.064 28 I HN 0.246 nan 8.210 nan 0.000 0.414 29 I N 0.824 121.268 120.570 -0.210 0.000 2.163 29 I HA -0.246 3.922 4.170 -0.002 0.000 0.243 29 I C 2.660 178.697 176.117 -0.134 0.000 1.085 29 I CA 1.778 62.981 61.300 -0.163 0.000 1.347 29 I CB -0.774 37.126 38.000 -0.167 0.000 1.044 29 I HN 0.260 nan 8.210 nan 0.000 0.408 30 G N 0.703 109.419 108.800 -0.141 0.000 2.418 30 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.217 30 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.217 30 G C 1.670 176.469 174.900 -0.169 0.000 1.158 30 G CA 0.420 45.442 45.100 -0.131 0.000 0.771 30 G HN 0.289 nan 8.290 nan 0.000 0.545 31 L N 0.841 121.916 121.223 -0.246 0.000 2.362 31 L HA 0.018 4.357 4.340 -0.002 0.000 0.219 31 L C 2.358 179.071 176.870 -0.262 0.000 1.134 31 L CA 0.559 55.162 54.840 -0.396 0.000 0.807 31 L CB 0.097 41.667 42.059 -0.814 0.000 0.927 31 L HN 0.113 nan 8.230 nan 0.000 0.447 32 S N -0.836 114.787 115.700 -0.129 0.000 2.634 32 S HA 0.263 4.731 4.470 -0.002 0.000 0.221 32 S C 1.427 175.990 174.600 -0.061 0.000 0.952 32 S CA 0.170 58.344 58.200 -0.043 0.000 0.930 32 S CB 0.203 63.393 63.200 -0.017 0.000 0.780 32 S HN 0.316 nan 8.310 nan 0.000 0.498 33 I N -0.369 120.150 120.570 -0.084 0.000 4.592 33 I HA 0.110 4.279 4.170 -0.002 0.000 0.329 33 I C 1.521 177.596 176.117 -0.070 0.000 1.309 33 I CA 0.164 61.422 61.300 -0.070 0.000 1.243 33 I CB 0.177 38.134 38.000 -0.071 0.000 1.241 33 I HN 0.226 nan 8.210 nan 0.000 0.434 34 M N 0.560 120.101 119.600 -0.098 0.000 2.132 34 M HA -0.044 4.435 4.480 -0.002 0.000 0.263 34 M C 0.854 177.116 176.300 -0.063 0.000 1.065 34 M CA 1.583 56.825 55.300 -0.098 0.000 1.122 34 M CB -1.191 31.314 32.600 -0.158 0.000 1.365 34 M HN 0.235 nan 8.290 nan 0.000 0.411 35 N N -0.371 118.300 118.700 -0.049 0.000 2.831 35 N HA 0.204 4.943 4.740 -0.002 0.000 0.276 35 N C -1.032 174.483 175.510 0.008 0.000 1.416 35 N CA -0.608 52.441 53.050 -0.001 0.000 0.799 35 N CB 1.140 39.651 38.487 0.040 0.000 1.554 35 N HN -0.083 nan 8.380 nan 0.000 0.541 36 N N 0.809 119.524 118.700 0.025 0.000 3.050 36 N HA 0.107 4.846 4.740 -0.002 0.000 0.289 36 N C -0.630 174.873 175.510 -0.012 0.000 1.209 36 N CA 0.141 53.191 53.050 -0.000 0.000 1.154 36 N CB -0.151 38.337 38.487 0.002 0.000 1.444 36 N HN 0.330 nan 8.380 nan 0.000 0.529 37 S N 0.338 116.033 115.700 -0.009 0.000 2.617 37 S HA 0.400 4.869 4.470 -0.002 0.000 0.255 37 S C 1.585 176.034 174.600 -0.252 0.000 1.318 37 S CA -0.011 58.172 58.200 -0.029 0.000 0.978 37 S CB 0.981 64.239 63.200 0.096 0.000 0.961 37 S HN 0.459 nan 8.310 nan 0.000 0.582 38 I N -2.630 117.689 120.570 -0.417 0.000 4.955 38 I HA -0.053 4.116 4.170 -0.002 0.000 0.304 38 I C 0.669 176.498 176.117 -0.479 0.000 1.074 38 I CA 0.181 61.170 61.300 -0.518 0.000 1.521 38 I CB -0.360 37.118 38.000 -0.870 0.000 2.041 38 I HN 0.448 nan 8.210 nan 0.000 0.595 39 F N 1.488 121.261 119.950 -0.294 0.000 2.046 39 F HA -0.221 4.305 4.527 -0.002 0.000 0.297 39 F C 2.331 177.853 175.800 -0.465 0.000 1.123 39 F CA 1.775 59.342 58.000 -0.722 0.000 1.199 39 F CB -1.034 37.365 39.000 -1.002 0.000 0.972 39 F HN 0.198 nan 8.300 nan 0.000 0.474 40 W N 0.767 122.055 121.300 -0.020 0.000 2.350 40 W HA -0.182 4.478 4.660 -0.001 0.000 0.289 40 W C 2.503 179.030 176.519 0.013 0.000 1.215 40 W CA 1.960 59.319 57.345 0.023 0.000 1.236 40 W CB -0.795 28.668 29.460 0.006 0.000 1.130 40 W HN 0.081 nan 8.180 nan 0.000 0.541 41 A N -0.359 122.530 122.820 0.116 0.000 1.872 41 A HA -0.120 4.199 4.320 -0.002 0.000 0.214 41 A C 2.112 179.755 177.584 0.098 0.000 1.187 41 A CA 1.823 53.903 52.037 0.072 0.000 0.614 41 A CB -1.113 17.883 19.000 -0.007 0.000 0.826 41 A HN -0.013 nan 8.150 nan 0.000 0.442 42 V N 0.153 120.079 119.914 0.019 0.000 2.231 42 V HA -0.333 3.786 4.120 -0.002 0.000 0.250 42 V C 2.542 178.716 176.094 0.135 0.000 1.058 42 V CA 2.324 64.656 62.300 0.053 0.000 1.022 42 V CB -0.948 30.878 31.823 0.006 0.000 0.640 42 V HN 0.654 nan 8.190 nan 0.000 0.445 43 L N -0.795 120.502 121.223 0.124 0.000 1.971 43 L HA -0.257 4.081 4.340 -0.002 0.000 0.215 43 L C 2.300 179.326 176.870 0.260 0.000 1.072 43 L CA 2.401 57.349 54.840 0.179 0.000 0.758 43 L CB -0.577 41.536 42.059 0.090 0.000 0.889 43 L HN 0.326 nan 8.230 nan 0.000 0.433 44 F N 0.294 120.345 119.950 0.167 0.000 2.147 44 F HA -0.324 4.202 4.527 -0.002 0.000 0.301 44 F C 2.078 178.047 175.800 0.281 0.000 1.084 44 F CA 2.087 60.241 58.000 0.257 0.000 1.268 44 F CB -0.203 38.857 39.000 0.099 0.000 1.009 44 F HN 0.109 nan 8.300 nan 0.000 0.486 45 I N -0.599 120.135 120.570 0.272 0.000 2.193 45 I HA -0.309 3.860 4.170 -0.002 0.000 0.240 45 I C 2.383 178.597 176.117 0.162 0.000 1.084 45 I CA 1.172 62.568 61.300 0.159 0.000 1.365 45 I CB -0.735 37.337 38.000 0.120 0.000 1.064 45 I HN 0.135 nan 8.210 nan 0.000 0.410 46 L N 0.214 121.528 121.223 0.153 0.000 1.990 46 L HA -0.271 4.068 4.340 -0.002 0.000 0.213 46 L C 2.643 179.586 176.870 0.122 0.000 1.072 46 L CA 1.207 56.125 54.840 0.130 0.000 0.755 46 L CB -0.672 41.458 42.059 0.119 0.000 0.889 46 L HN 0.278 nan 8.230 nan 0.000 0.432 47 L N -0.337 120.963 121.223 0.128 0.000 1.956 47 L HA -0.294 4.045 4.340 -0.002 0.000 0.216 47 L C 2.422 179.366 176.870 0.125 0.000 1.073 47 L CA 1.901 56.802 54.840 0.102 0.000 0.762 47 L CB -0.949 41.192 42.059 0.136 0.000 0.889 47 L HN 0.139 nan 8.230 nan 0.000 0.433 48 F N -0.398 119.541 119.950 -0.019 0.000 2.063 48 F HA -0.332 4.193 4.527 -0.002 0.000 0.298 48 F C 2.266 178.039 175.800 -0.044 0.000 1.105 48 F CA 2.482 60.421 58.000 -0.101 0.000 1.215 48 F CB -0.844 37.968 39.000 -0.314 0.000 0.972 48 F HN 0.000 nan 8.300 nan 0.000 0.483 49 V N -0.331 119.779 119.914 0.326 0.000 2.287 49 V HA -0.342 3.776 4.120 -0.002 0.000 0.248 49 V C 2.442 178.578 176.094 0.070 0.000 1.053 49 V CA 2.212 64.646 62.300 0.223 0.000 1.027 49 V CB -1.096 30.839 31.823 0.187 0.000 0.646 49 V HN 0.427 nan 8.190 nan 0.000 0.447 50 S N -0.290 115.440 115.700 0.050 0.000 2.382 50 S HA -0.145 4.324 4.470 -0.002 0.000 0.228 50 S C 1.976 176.571 174.600 -0.008 0.000 1.027 50 S CA 1.398 59.607 58.200 0.014 0.000 0.991 50 S CB -0.190 63.011 63.200 0.002 0.000 0.823 50 S HN 0.397 nan 8.310 nan 0.000 0.469 51 V N 1.529 121.415 119.914 -0.046 0.000 2.358 51 V HA -0.116 4.003 4.120 -0.002 0.000 0.246 51 V C 2.328 178.390 176.094 -0.053 0.000 1.047 51 V CA 1.188 63.453 62.300 -0.058 0.000 1.035 51 V CB -0.739 31.035 31.823 -0.081 0.000 0.658 51 V HN 0.328 nan 8.190 nan 0.000 0.452 52 V N 0.310 120.134 119.914 -0.150 0.000 2.231 52 V HA -0.312 3.806 4.120 -0.002 0.000 0.248 52 V C 2.360 178.448 176.094 -0.011 0.000 1.054 52 V CA 2.378 64.614 62.300 -0.106 0.000 1.015 52 V CB -0.705 31.068 31.823 -0.084 0.000 0.638 52 V HN 0.457 nan 8.190 nan 0.000 0.444 53 L N -0.419 120.806 121.223 0.004 0.000 2.043 53 L HA -0.279 4.060 4.340 -0.002 0.000 0.212 53 L C 2.590 179.450 176.870 -0.017 0.000 1.075 53 L CA 2.448 57.290 54.840 0.003 0.000 0.752 53 L CB -1.085 40.979 42.059 0.008 0.000 0.891 53 L HN 0.486 nan 8.230 nan 0.000 0.432 54 H N 0.216 119.229 119.070 -0.094 0.000 2.352 54 H HA -0.160 4.395 4.556 -0.002 0.000 0.299 54 H C 2.046 177.278 175.328 -0.160 0.000 1.097 54 H CA 1.540 57.492 56.048 -0.159 0.000 1.311 54 H CB 0.186 29.855 29.762 -0.154 0.000 1.377 54 H HN 0.127 nan 8.280 nan 0.000 0.504 55 E N 0.016 120.237 120.200 0.035 0.000 2.511 55 E HA -0.014 4.335 4.350 -0.002 0.000 0.196 55 E C 1.844 178.469 176.600 0.041 0.000 1.066 55 E CA 0.167 56.618 56.400 0.085 0.000 0.871 55 E CB 0.187 29.964 29.700 0.128 0.000 0.863 55 E HN 0.593 nan 8.360 nan 0.000 0.520 56 L N -1.434 119.782 121.223 -0.012 0.000 2.221 56 L HA 0.128 4.467 4.340 -0.002 0.000 0.202 56 L C 2.325 179.209 176.870 0.022 0.000 1.074 56 L CA 0.780 55.632 54.840 0.020 0.000 0.795 56 L CB -0.517 41.548 42.059 0.010 0.000 0.960 56 L HN 0.111 nan 8.230 nan 0.000 0.458 57 G N -0.645 108.115 108.800 -0.066 0.000 2.446 57 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.217 57 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.217 57 G C 1.340 176.247 174.900 0.012 0.000 1.168 57 G CA 0.636 45.710 45.100 -0.043 0.000 0.771 57 G HN 0.291 nan 8.290 nan 0.000 0.551 58 H N 0.929 119.933 119.070 -0.110 0.000 2.321 58 H HA -0.071 4.484 4.556 -0.002 0.000 0.295 58 H C 3.046 178.358 175.328 -0.026 0.000 1.102 58 H CA 1.546 57.537 56.048 -0.094 0.000 1.266 58 H CB -0.521 29.176 29.762 -0.109 0.000 1.363 58 H HN 0.298 nan 8.280 nan 0.000 0.492 59 S N 0.200 115.987 115.700 0.145 0.000 2.344 59 S HA -0.190 4.279 4.470 -0.002 0.000 0.217 59 S C 1.982 176.661 174.600 0.132 0.000 1.033 59 S CA 1.300 59.569 58.200 0.115 0.000 1.017 59 S CB -0.710 62.556 63.200 0.110 0.000 0.941 59 S HN 0.469 nan 8.310 nan 0.000 0.430 60 Y N 3.031 123.349 120.300 0.030 0.000 1.977 60 Y HA -0.286 4.263 4.550 -0.001 0.000 0.264 60 Y C 2.242 178.171 175.900 0.049 0.000 1.167 60 Y CA 1.669 59.790 58.100 0.035 0.000 1.102 60 Y CB -1.107 37.367 38.460 0.022 0.000 0.948 60 Y HN 0.040 nan 8.280 nan 0.000 0.489 61 V N 0.784 120.622 119.914 -0.127 0.000 2.660 61 V HA -0.361 3.758 4.120 -0.002 0.000 0.257 61 V C 2.568 178.566 176.094 -0.160 0.000 1.088 61 V CA 1.722 63.883 62.300 -0.233 0.000 1.106 61 V CB -1.891 29.870 31.823 -0.105 0.000 0.686 61 V HN 0.642 nan 8.190 nan 0.000 0.481 62 A N -0.267 122.504 122.820 -0.081 0.000 1.898 62 A HA -0.119 4.200 4.320 -0.002 0.000 0.214 62 A C 2.305 179.908 177.584 0.031 0.000 1.183 62 A CA 1.359 53.369 52.037 -0.045 0.000 0.622 62 A CB -0.337 18.655 19.000 -0.012 0.000 0.824 62 A HN 0.490 nan 8.150 nan 0.000 0.444 63 K N -0.162 120.249 120.400 0.019 0.000 2.209 63 K HA -0.102 4.216 4.320 -0.002 0.000 0.204 63 K C 1.642 178.259 176.600 0.028 0.000 1.048 63 K CA 1.312 57.621 56.287 0.037 0.000 0.940 63 K CB -0.079 32.455 32.500 0.056 0.000 0.729 63 K HN 0.395 nan 8.250 nan 0.000 0.451 64 K N -0.172 120.220 120.400 -0.014 0.000 2.630 64 K HA -0.047 4.272 4.320 -0.002 0.000 0.204 64 K C -0.407 176.272 176.600 0.131 0.000 1.024 64 K CA 0.371 56.656 56.287 -0.003 0.000 1.157 64 K CB 0.225 32.651 32.500 -0.123 0.000 0.899 64 K HN 0.029 nan 8.250 nan 0.000 0.501 65 Y N -2.818 117.439 120.300 -0.072 0.000 2.613 65 Y HA 0.201 4.750 4.550 -0.002 0.000 0.204 65 Y C 1.826 177.709 175.900 -0.027 0.000 2.350 65 Y CA 0.027 58.100 58.100 -0.045 0.000 1.082 65 Y CB -0.247 38.189 38.460 -0.040 0.000 1.952 65 Y HN -0.109 nan 8.280 nan 0.000 0.363 66 G N 0.042 108.972 108.800 0.216 0.000 2.442 66 G HA2 -0.094 3.865 3.960 -0.002 0.000 0.219 66 G HA3 -0.094 3.865 3.960 -0.002 0.000 0.219 66 G C 0.748 175.689 174.900 0.069 0.000 1.141 66 G CA 2.129 47.290 45.100 0.103 0.000 0.763 66 G HN 0.680 nan 8.290 nan 0.000 0.554 67 V N -1.121 118.837 119.914 0.074 0.000 2.070 67 V HA -0.265 3.854 4.120 -0.002 0.000 0.100 67 V C 1.220 177.339 176.094 0.041 0.000 0.533 67 V CA 1.890 64.221 62.300 0.052 0.000 1.406 67 V CB -1.844 30.006 31.823 0.044 0.000 1.610 67 V HN 0.593 nan 8.190 nan 0.000 0.921 68 K N 0.999 121.421 120.400 0.037 0.000 2.979 68 K HA 0.198 4.517 4.320 -0.002 0.000 0.250 68 K C 0.124 176.741 176.600 0.028 0.000 1.038 68 K CA 0.334 56.638 56.287 0.029 0.000 1.121 68 K CB -0.439 32.075 32.500 0.024 0.000 1.173 68 K HN 0.606 nan 8.250 nan 0.000 0.271 69 I N 1.222 121.812 120.570 0.033 0.000 2.291 69 I HA 0.044 4.213 4.170 -0.002 0.000 0.290 69 I C 1.034 177.172 176.117 0.035 0.000 1.050 69 I CA -0.104 61.218 61.300 0.035 0.000 1.245 69 I CB 0.993 39.020 38.000 0.044 0.000 1.405 69 I HN 0.335 nan 8.210 nan 0.000 0.478 70 E N 4.622 124.841 120.200 0.032 0.000 2.290 70 E HA 0.145 4.494 4.350 -0.002 0.000 0.197 70 E C 0.502 177.124 176.600 0.036 0.000 0.948 70 E CA 0.330 56.748 56.400 0.031 0.000 0.895 70 E CB 0.999 30.714 29.700 0.024 0.000 0.865 70 E HN 0.469 nan 8.360 nan 0.000 0.486 71 K N 0.396 120.817 120.400 0.036 0.000 2.469 71 K HA 0.531 4.850 4.320 -0.002 0.000 0.268 71 K C -1.687 174.937 176.600 0.041 0.000 1.027 71 K CA -0.584 55.726 56.287 0.039 0.000 0.893 71 K CB 1.926 34.447 32.500 0.036 0.000 1.460 71 K HN -0.116 nan 8.250 nan 0.000 0.449 72 I N 3.303 123.898 120.570 0.041 0.000 2.599 72 I HA 0.223 4.391 4.170 -0.002 0.000 0.285 72 I C -1.171 174.966 176.117 0.033 0.000 1.168 72 I CA -0.582 60.742 61.300 0.041 0.000 1.060 72 I CB 1.663 39.689 38.000 0.043 0.000 1.249 72 I HN 0.396 nan 8.210 nan 0.000 0.442 73 L N 6.693 127.945 121.223 0.050 0.000 2.282 73 L HA 0.539 4.878 4.340 -0.002 0.000 0.288 73 L C -0.832 176.081 176.870 0.072 0.000 1.033 73 L CA -0.822 54.059 54.840 0.069 0.000 0.807 73 L CB 1.680 43.807 42.059 0.114 0.000 1.209 73 L HN 0.380 nan 8.230 nan 0.000 0.423 74 L N 4.816 126.073 121.223 0.057 0.000 2.307 74 L HA 0.553 4.892 4.340 -0.002 0.000 0.284 74 L C -0.311 176.717 176.870 0.264 0.000 1.023 74 L CA 0.113 54.989 54.840 0.060 0.000 0.810 74 L CB 1.614 43.575 42.059 -0.163 0.000 1.231 74 L HN 0.411 nan 8.230 nan 0.000 0.423 75 L N 4.556 125.905 121.223 0.210 0.000 2.323 75 L HA 0.553 4.892 4.340 -0.002 0.000 0.265 75 L C -1.527 175.186 176.870 -0.261 0.000 1.012 75 L CA -1.492 53.351 54.840 0.004 0.000 0.820 75 L CB 2.217 44.199 42.059 -0.129 0.000 1.334 75 L HN 0.374 nan 8.230 nan 0.000 0.427 76 P HA -0.077 nan 4.420 nan 0.000 0.223 76 P C 1.379 178.353 177.300 -0.544 0.000 1.151 76 P CA 1.247 63.665 63.100 -1.136 0.000 0.787 76 P CB 0.580 31.247 31.700 -1.721 0.000 0.788 77 I N -1.270 119.057 120.570 -0.405 0.000 2.277 77 I HA 0.054 4.223 4.170 -0.002 0.000 0.243 77 I C 1.658 177.700 176.117 -0.125 0.000 1.094 77 I CA 1.427 62.635 61.300 -0.154 0.000 1.393 77 I CB -0.411 37.608 38.000 0.031 0.000 1.078 77 I HN 0.099 nan 8.210 nan 0.000 0.417 78 G N -0.912 107.827 108.800 -0.102 0.000 2.450 78 G HA2 0.475 4.433 3.960 -0.002 0.000 0.273 78 G HA3 0.475 4.433 3.960 -0.002 0.000 0.273 78 G C -1.295 173.633 174.900 0.046 0.000 1.221 78 G CA 0.067 45.124 45.100 -0.073 0.000 0.900 78 G HN 0.261 nan 8.290 nan 0.000 0.483 79 G N -1.114 107.774 108.800 0.145 0.000 2.566 79 G HA2 0.573 4.532 3.960 -0.002 0.000 0.311 79 G HA3 0.573 4.532 3.960 -0.002 0.000 0.311 79 G C -0.681 174.282 174.900 0.105 0.000 1.322 79 G CA -0.342 44.837 45.100 0.132 0.000 0.969 79 G HN 1.074 nan 8.290 nan 0.000 0.490 80 V N 2.481 122.439 119.914 0.074 0.000 2.525 80 V HA 0.344 4.463 4.120 -0.002 0.000 0.326 80 V C 1.259 177.372 176.094 0.033 0.000 1.477 80 V CA -0.397 61.927 62.300 0.040 0.000 1.579 80 V CB -0.082 31.764 31.823 0.039 0.000 1.489 80 V HN 0.957 nan 8.190 nan 0.000 0.541 81 A N 3.486 126.325 122.820 0.032 0.000 2.517 81 A HA 0.144 4.463 4.320 -0.002 0.000 0.284 81 A C 0.692 178.283 177.584 0.013 0.000 1.195 81 A CA 0.338 52.391 52.037 0.027 0.000 0.873 81 A CB -0.414 18.601 19.000 0.025 0.000 1.055 81 A HN 0.501 nan 8.150 nan 0.000 0.538 82 M N 3.708 123.320 119.600 0.021 0.000 2.268 82 M HA 0.260 4.738 4.480 -0.002 0.000 0.349 82 M C 0.216 176.527 176.300 0.018 0.000 1.485 82 M CA 0.938 56.248 55.300 0.016 0.000 1.094 82 M CB -0.335 32.277 32.600 0.021 0.000 1.843 82 M HN 0.868 nan 8.290 nan 0.000 0.460 83 M N 2.135 121.745 119.600 0.017 0.000 2.948 83 M HA 0.633 5.112 4.480 -0.002 0.000 0.278 83 M C -1.297 175.018 176.300 0.024 0.000 1.293 83 M CA -0.883 54.429 55.300 0.020 0.000 0.777 83 M CB 2.087 34.697 32.600 0.017 0.000 1.713 83 M HN 0.381 nan 8.290 nan 0.000 0.444 84 D N 0.349 120.762 120.400 0.022 0.000 3.107 84 D HA 0.334 4.973 4.640 -0.002 0.000 0.197 84 D C -0.703 175.604 176.300 0.012 0.000 1.221 84 D CA -0.599 53.410 54.000 0.014 0.000 1.209 84 D CB -0.166 40.635 40.800 0.003 0.000 1.096 84 D HN 0.517 nan 8.370 nan 0.000 0.456 85 K N 0.403 120.797 120.400 -0.009 0.000 2.569 85 K HA 0.100 4.418 4.320 -0.002 0.000 0.280 85 K C -0.210 176.402 176.600 0.019 0.000 0.984 85 K CA 0.728 57.005 56.287 -0.017 0.000 1.064 85 K CB 0.257 32.749 32.500 -0.014 0.000 0.866 85 K HN 0.283 nan 8.250 nan 0.000 0.492 86 I N 5.082 125.671 120.570 0.032 0.000 2.448 86 I HA 0.197 4.366 4.170 -0.002 0.000 0.281 86 I C -2.121 174.042 176.117 0.076 0.000 1.027 86 I CA -2.420 58.915 61.300 0.058 0.000 1.111 86 I CB 1.436 39.483 38.000 0.079 0.000 1.236 86 I HN 0.364 nan 8.210 nan 0.000 0.452 87 P HA -0.016 nan 4.420 nan 0.000 0.269 87 P C -0.678 176.717 177.300 0.158 0.000 1.205 87 P CA -0.150 63.046 63.100 0.160 0.000 0.780 87 P CB 0.420 32.302 31.700 0.302 0.000 0.858 88 K N 2.702 123.183 120.400 0.135 0.000 2.351 88 K HA 0.022 4.341 4.320 -0.002 0.000 0.287 88 K C 0.439 177.134 176.600 0.158 0.000 1.068 88 K CA 0.417 56.773 56.287 0.115 0.000 0.998 88 K CB -0.044 32.505 32.500 0.081 0.000 0.968 88 K HN 0.492 nan 8.250 nan 0.000 0.464 89 E N 0.711 120.982 120.200 0.118 0.000 4.377 89 E HA -0.130 4.219 4.350 -0.002 0.000 0.393 89 E C 0.950 177.550 176.600 -0.000 0.000 0.583 89 E CA 0.455 56.923 56.400 0.114 0.000 1.506 89 E CB -1.055 28.762 29.700 0.194 0.000 1.881 89 E HN 0.865 nan 8.360 nan 0.000 0.344 90 G N 0.324 109.068 108.800 -0.094 0.000 2.595 90 G HA2 -0.086 3.873 3.960 -0.002 0.000 0.213 90 G HA3 -0.086 3.873 3.960 -0.002 0.000 0.213 90 G C 1.166 175.912 174.900 -0.256 0.000 1.141 90 G CA 0.423 45.219 45.100 -0.507 0.000 0.806 90 G HN 0.046 nan 8.290 nan 0.000 0.530 91 E N 0.426 120.569 120.200 -0.095 0.000 1.987 91 E HA -0.110 4.239 4.350 -0.002 0.000 0.200 91 E C 2.426 178.989 176.600 -0.061 0.000 0.990 91 E CA 0.646 57.017 56.400 -0.050 0.000 0.859 91 E CB -0.926 28.777 29.700 0.005 0.000 0.805 91 E HN 0.179 nan 8.360 nan 0.000 0.499 92 L N 1.468 122.671 121.223 -0.034 0.000 2.119 92 L HA -0.321 4.017 4.340 -0.002 0.000 0.226 92 L C 2.389 179.241 176.870 -0.030 0.000 1.093 92 L CA 2.095 56.921 54.840 -0.023 0.000 0.806 92 L CB -0.243 41.812 42.059 -0.006 0.000 0.902 92 L HN 0.134 nan 8.230 nan 0.000 0.444 93 R N -1.047 119.410 120.500 -0.071 0.000 2.052 93 R HA 0.028 4.367 4.340 -0.002 0.000 0.224 93 R C 2.329 178.582 176.300 -0.080 0.000 1.149 93 R CA 1.499 57.549 56.100 -0.082 0.000 0.962 93 R CB -0.466 29.750 30.300 -0.140 0.000 0.856 93 R HN 0.352 nan 8.270 nan 0.000 0.433 94 I N 0.836 121.312 120.570 -0.156 0.000 2.315 94 I HA -0.257 3.912 4.170 -0.002 0.000 0.251 94 I C 2.420 178.556 176.117 0.031 0.000 1.125 94 I CA 1.528 62.775 61.300 -0.089 0.000 1.392 94 I CB -0.548 37.357 38.000 -0.157 0.000 1.065 94 I HN 0.393 nan 8.210 nan 0.000 0.424 95 G N 0.582 109.380 108.800 -0.004 0.000 2.414 95 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.215 95 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.215 95 G C 1.687 176.703 174.900 0.193 0.000 1.188 95 G CA 0.433 45.563 45.100 0.049 0.000 0.783 95 G HN 0.386 nan 8.290 nan 0.000 0.537 96 I N 1.053 121.688 120.570 0.109 0.000 2.928 96 I HA 0.081 4.250 4.170 -0.002 0.000 0.266 96 I C 2.971 179.137 176.117 0.082 0.000 1.234 96 I CA 0.683 62.050 61.300 0.111 0.000 1.483 96 I CB 0.043 38.089 38.000 0.077 0.000 1.097 96 I HN 0.231 nan 8.210 nan 0.000 0.455 97 A N 0.808 123.671 122.820 0.071 0.000 1.884 97 A HA -0.243 4.076 4.320 -0.002 0.000 0.219 97 A C 2.338 179.827 177.584 -0.158 0.000 1.197 97 A CA 2.179 54.224 52.037 0.013 0.000 0.637 97 A CB -1.611 17.422 19.000 0.056 0.000 0.827 97 A HN 0.474 nan 8.150 nan 0.000 0.450 98 G N -0.396 108.103 108.800 -0.503 0.000 2.433 98 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.216 98 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.216 98 G C -0.238 174.314 174.900 -0.580 0.000 1.186 98 G CA 1.270 45.598 45.100 -1.286 0.000 0.779 98 G HN 0.489 nan 8.290 nan 0.000 0.543 99 P HA -0.066 nan 4.420 nan 0.000 0.217 99 P C 2.055 179.385 177.300 0.050 0.000 1.148 99 P CA 0.729 63.822 63.100 -0.012 0.000 0.828 99 P CB -0.069 31.708 31.700 0.127 0.000 0.783 100 L N -1.490 119.810 121.223 0.128 0.000 2.005 100 L HA -0.150 4.189 4.340 -0.002 0.000 0.207 100 L C 2.339 179.280 176.870 0.119 0.000 1.072 100 L CA 1.443 56.409 54.840 0.210 0.000 0.744 100 L CB -1.272 40.862 42.059 0.126 0.000 0.895 100 L HN -0.113 nan 8.230 nan 0.000 0.433 101 V N -0.028 119.886 119.914 -0.001 0.000 2.220 101 V HA -0.359 3.760 4.120 -0.002 0.000 0.250 101 V C 2.612 178.705 176.094 -0.001 0.000 1.056 101 V CA 2.367 64.655 62.300 -0.020 0.000 1.016 101 V CB -0.786 30.980 31.823 -0.096 0.000 0.639 101 V HN 0.447 nan 8.190 nan 0.000 0.446 102 S N -0.407 115.269 115.700 -0.040 0.000 2.387 102 S HA -0.215 4.253 4.470 -0.002 0.000 0.230 102 S C 1.764 176.317 174.600 -0.078 0.000 1.035 102 S CA 1.902 60.061 58.200 -0.069 0.000 1.014 102 S CB -0.504 62.635 63.200 -0.102 0.000 0.836 102 S HN 0.463 nan 8.310 nan 0.000 0.466 103 F N 1.486 121.453 119.950 0.028 0.000 2.098 103 F HA 0.095 4.621 4.527 -0.002 0.000 0.294 103 F C 2.163 177.969 175.800 0.009 0.000 1.107 103 F CA 0.140 58.150 58.000 0.017 0.000 1.234 103 F CB -0.809 38.200 39.000 0.016 0.000 1.002 103 F HN 0.132 nan 8.300 nan 0.000 0.472 104 I N -0.231 120.467 120.570 0.213 0.000 2.142 104 I HA -0.315 3.853 4.170 -0.002 0.000 0.240 104 I C 2.395 178.561 176.117 0.081 0.000 1.078 104 I CA 1.409 62.779 61.300 0.116 0.000 1.343 104 I CB -0.727 37.319 38.000 0.077 0.000 1.046 104 I HN 0.052 nan 8.210 nan 0.000 0.405 105 I N 1.299 121.905 120.570 0.060 0.000 2.185 105 I HA -0.283 3.886 4.170 -0.002 0.000 0.246 105 I C 2.685 178.829 176.117 0.045 0.000 1.088 105 I CA 1.883 63.207 61.300 0.040 0.000 1.347 105 I CB -0.984 37.029 38.000 0.022 0.000 1.041 105 I HN 0.337 nan 8.210 nan 0.000 0.415 106 G N 0.850 109.683 108.800 0.055 0.000 2.402 106 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.216 106 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.216 106 G C 1.644 176.583 174.900 0.066 0.000 1.162 106 G CA 0.522 45.651 45.100 0.050 0.000 0.777 106 G HN 0.311 nan 8.290 nan 0.000 0.539 107 I N 0.219 120.843 120.570 0.090 0.000 2.353 107 I HA -0.086 4.083 4.170 -0.002 0.000 0.248 107 I C 2.684 178.837 176.117 0.061 0.000 1.119 107 I CA 0.257 61.602 61.300 0.076 0.000 1.417 107 I CB -0.047 37.996 38.000 0.072 0.000 1.078 107 I HN 0.024 nan 8.210 nan 0.000 0.421 108 V N 0.653 120.600 119.914 0.054 0.000 2.221 108 V HA -0.272 3.846 4.120 -0.002 0.000 0.240 108 V C 2.327 178.456 176.094 0.058 0.000 1.041 108 V CA 1.799 64.125 62.300 0.043 0.000 0.991 108 V CB -0.619 31.226 31.823 0.035 0.000 0.634 108 V HN 0.310 nan 8.190 nan 0.000 0.450 109 L N -0.532 120.728 121.223 0.061 0.000 2.270 109 L HA -0.251 4.088 4.340 -0.002 0.000 0.217 109 L C 2.384 179.314 176.870 0.100 0.000 1.107 109 L CA 1.148 56.033 54.840 0.074 0.000 0.772 109 L CB -0.575 41.516 42.059 0.054 0.000 0.902 109 L HN 0.367 nan 8.230 nan 0.000 0.439 110 L N -0.260 121.021 121.223 0.096 0.000 2.044 110 L HA -0.156 4.183 4.340 -0.002 0.000 0.205 110 L C 2.277 179.248 176.870 0.168 0.000 1.075 110 L CA 1.594 56.518 54.840 0.140 0.000 0.747 110 L CB -0.199 41.925 42.059 0.108 0.000 0.903 110 L HN 0.057 nan 8.230 nan 0.000 0.435 111 I N -1.497 119.150 120.570 0.129 0.000 2.113 111 I HA -0.300 3.869 4.170 -0.002 0.000 0.238 111 I C 2.352 178.585 176.117 0.193 0.000 1.070 111 I CA 1.514 62.898 61.300 0.140 0.000 1.332 111 I CB -0.526 37.502 38.000 0.047 0.000 1.044 111 I HN 0.067 nan 8.210 nan 0.000 0.402 112 V N 0.932 120.921 119.914 0.125 0.000 2.278 112 V HA -0.292 3.827 4.120 -0.002 0.000 0.251 112 V C 1.914 178.167 176.094 0.265 0.000 1.062 112 V CA 2.154 64.556 62.300 0.171 0.000 1.038 112 V CB -1.162 30.754 31.823 0.155 0.000 0.646 112 V HN 0.635 nan 8.190 nan 0.000 0.447 113 S N -0.124 115.695 115.700 0.198 0.000 3.305 113 S HA 0.079 4.548 4.470 -0.002 0.000 0.248 113 S C 0.749 175.420 174.600 0.118 0.000 1.288 113 S CA 0.228 58.515 58.200 0.145 0.000 1.249 113 S CB -0.303 63.010 63.200 0.188 0.000 1.116 113 S HN 0.756 nan 8.310 nan 0.000 0.465 114 Q N -0.892 119.033 119.800 0.208 0.000 1.842 114 Q HA 0.219 4.558 4.340 -0.002 0.000 0.180 114 Q C -0.543 175.461 176.000 0.007 0.000 0.751 114 Q CA 0.100 55.958 55.803 0.092 0.000 0.861 114 Q CB 0.407 29.227 28.738 0.137 0.000 1.223 114 Q HN 0.687 nan 8.270 nan 0.000 0.401 115 F N -0.554 119.439 119.950 0.072 0.000 2.880 115 F HA 0.342 4.868 4.527 -0.002 0.000 0.346 115 F C -0.180 175.748 175.800 0.212 0.000 1.054 115 F CA -0.221 57.842 58.000 0.105 0.000 1.151 115 F CB 1.190 40.249 39.000 0.099 0.000 1.066 115 F HN -0.017 nan 8.300 nan 0.000 0.566 116 F N -0.038 120.017 119.950 0.175 0.000 2.740 116 F HA 0.490 5.018 4.527 0.001 0.000 0.312 116 F C -2.121 173.729 175.800 0.084 0.000 1.121 116 F CA -0.965 57.099 58.000 0.105 0.000 0.977 116 F CB 0.875 39.941 39.000 0.109 0.000 1.265 116 F HN -0.074 nan 8.300 nan 0.000 0.443 117 D N 2.877 122.750 120.400 -0.878 0.000 2.713 117 D HA 0.626 5.265 4.640 -0.002 0.000 0.306 117 D C -1.544 174.360 176.300 -0.660 0.000 1.299 117 D CA -0.401 53.157 54.000 -0.737 0.000 0.823 117 D CB 2.270 42.906 40.800 -0.272 0.000 1.353 117 D HN 0.547 nan 8.370 nan 0.000 0.447 118 I N 1.407 121.770 120.570 -0.345 0.000 2.418 118 I HA 0.384 4.553 4.170 -0.002 0.000 0.287 118 I C -0.986 175.105 176.117 -0.044 0.000 1.008 118 I CA -0.708 60.497 61.300 -0.158 0.000 1.104 118 I CB 1.541 39.486 38.000 -0.093 0.000 1.264 118 I HN 0.153 nan 8.210 nan 0.000 0.438 119 N N 6.914 125.612 118.700 -0.003 0.000 2.437 119 N HA 0.488 5.227 4.740 -0.002 0.000 0.259 119 N C -0.743 174.820 175.510 0.088 0.000 0.983 119 N CA -0.204 52.877 53.050 0.052 0.000 0.937 119 N CB 1.546 40.058 38.487 0.042 0.000 1.122 119 N HN 0.474 nan 8.380 nan 0.000 0.499 120 I N 2.620 123.277 120.570 0.146 0.000 2.337 120 I HA 0.168 4.337 4.170 -0.002 0.000 0.285 120 I C 0.045 176.281 176.117 0.198 0.000 1.041 120 I CA -0.380 61.002 61.300 0.135 0.000 1.199 120 I CB 0.340 38.415 38.000 0.124 0.000 1.370 120 I HN 0.490 nan 8.210 nan 0.000 0.470 121 N N 5.225 124.008 118.700 0.139 0.000 2.681 121 N HA -0.235 4.504 4.740 -0.002 0.000 0.250 121 N C 0.841 176.546 175.510 0.326 0.000 1.133 121 N CA 1.224 54.375 53.050 0.170 0.000 0.732 121 N CB -0.717 37.799 38.487 0.048 0.000 1.107 121 N HN 1.105 nan 8.380 nan 0.000 0.559 122 G N -0.931 108.026 108.800 0.261 0.000 2.659 122 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.202 122 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.202 122 G C -0.116 174.922 174.900 0.229 0.000 1.186 122 G CA -0.024 45.206 45.100 0.217 0.000 0.783 122 G HN 0.290 nan 8.290 nan 0.000 0.521 123 Y N 4.983 125.386 120.300 0.171 0.000 2.852 123 Y HA 0.320 4.869 4.550 -0.002 0.000 0.343 123 Y C -1.494 174.452 175.900 0.076 0.000 1.280 123 Y CA -0.141 58.015 58.100 0.093 0.000 1.604 123 Y CB 0.604 39.227 38.460 0.272 0.000 1.216 123 Y HN 0.148 nan 8.280 nan 0.000 0.541 124 P HA 0.065 nan 4.420 nan 0.000 0.266 124 P C 0.545 177.863 177.300 0.029 0.000 1.586 124 P CA 0.130 63.240 63.100 0.017 0.000 1.088 124 P CB 0.363 32.055 31.700 -0.013 0.000 1.584 125 L N 2.876 124.132 121.223 0.055 0.000 1.976 125 L HA -0.275 4.063 4.340 -0.002 0.000 0.223 125 L C 2.560 179.445 176.870 0.025 0.000 1.081 125 L CA 1.836 56.712 54.840 0.059 0.000 0.784 125 L CB -1.124 40.967 42.059 0.054 0.000 0.896 125 L HN 0.268 nan 8.230 nan 0.000 0.438 126 L N -1.665 119.557 121.223 -0.001 0.000 1.956 126 L HA -0.310 4.029 4.340 -0.002 0.000 0.216 126 L C 2.674 179.573 176.870 0.048 0.000 1.073 126 L CA 1.772 56.621 54.840 0.016 0.000 0.762 126 L CB -1.012 41.040 42.059 -0.012 0.000 0.889 126 L HN 0.202 nan 8.230 nan 0.000 0.433 127 Y N 1.284 121.543 120.300 -0.068 0.000 1.977 127 Y HA -0.381 4.167 4.550 -0.002 0.000 0.264 127 Y C 2.772 178.623 175.900 -0.082 0.000 1.167 127 Y CA 2.251 60.310 58.100 -0.069 0.000 1.102 127 Y CB -1.045 37.358 38.460 -0.097 0.000 0.948 127 Y HN 0.147 nan 8.280 nan 0.000 0.489 128 T N 1.838 116.278 114.554 -0.191 0.000 2.564 128 T HA -0.349 4.000 4.350 -0.002 0.000 0.264 128 T C 2.008 176.582 174.700 -0.210 0.000 1.100 128 T CA 2.202 64.131 62.100 -0.284 0.000 1.171 128 T CB -1.091 67.677 68.868 -0.167 0.000 0.863 128 T HN 0.411 nan 8.240 nan 0.000 0.430 129 L N 0.833 122.001 121.223 -0.093 0.000 1.957 129 L HA -0.303 4.036 4.340 -0.002 0.000 0.228 129 L C 2.893 179.712 176.870 -0.085 0.000 1.086 129 L CA 2.382 57.190 54.840 -0.053 0.000 0.796 129 L CB -0.841 41.215 42.059 -0.004 0.000 0.900 129 L HN 0.553 nan 8.230 nan 0.000 0.439 130 S N -0.147 115.506 115.700 -0.078 0.000 2.425 130 S HA -0.344 4.124 4.470 -0.002 0.000 0.256 130 S C 1.827 176.361 174.600 -0.109 0.000 1.101 130 S CA 2.177 60.337 58.200 -0.067 0.000 1.188 130 S CB -1.178 61.993 63.200 -0.048 0.000 1.085 130 S HN 0.268 nan 8.310 nan 0.000 0.439 131 L N 1.284 122.376 121.223 -0.219 0.000 2.051 131 L HA -0.052 4.287 4.340 -0.002 0.000 0.214 131 L C 2.630 179.419 176.870 -0.134 0.000 1.076 131 L CA 1.528 56.243 54.840 -0.208 0.000 0.758 131 L CB -1.311 40.547 42.059 -0.334 0.000 0.890 131 L HN 0.342 nan 8.230 nan 0.000 0.433 132 L N -0.916 120.233 121.223 -0.125 0.000 2.027 132 L HA -0.175 4.164 4.340 -0.002 0.000 0.206 132 L C 2.318 179.129 176.870 -0.098 0.000 1.074 132 L CA 1.391 56.172 54.840 -0.098 0.000 0.745 132 L CB -0.860 41.158 42.059 -0.068 0.000 0.898 132 L HN 0.323 nan 8.230 nan 0.000 0.433 133 N N -0.235 118.416 118.700 -0.082 0.000 2.166 133 N HA -0.129 4.610 4.740 -0.002 0.000 0.186 133 N C 1.933 177.368 175.510 -0.126 0.000 1.019 133 N CA 1.240 54.235 53.050 -0.092 0.000 0.856 133 N CB -0.155 38.303 38.487 -0.048 0.000 0.993 133 N HN 0.320 nan 8.380 nan 0.000 0.426 134 L N 0.476 121.666 121.223 -0.055 0.000 2.027 134 L HA -0.113 4.226 4.340 -0.002 0.000 0.206 134 L C 2.409 179.267 176.870 -0.019 0.000 1.074 134 L CA 0.879 55.735 54.840 0.026 0.000 0.745 134 L CB -0.335 41.768 42.059 0.074 0.000 0.898 134 L HN 0.105 nan 8.230 nan 0.000 0.433 135 M N -0.610 118.965 119.600 -0.041 0.000 2.067 135 M HA -0.190 4.289 4.480 -0.002 0.000 0.260 135 M C 2.403 178.667 176.300 -0.060 0.000 1.069 135 M CA 1.632 56.915 55.300 -0.027 0.000 1.117 135 M CB -1.330 31.229 32.600 -0.069 0.000 1.334 135 M HN 0.203 nan 8.290 nan 0.000 0.407 136 L N 0.657 121.799 121.223 -0.134 0.000 2.129 136 L HA -0.100 4.239 4.340 -0.002 0.000 0.212 136 L C 2.212 178.917 176.870 -0.275 0.000 1.087 136 L CA 2.056 56.787 54.840 -0.182 0.000 0.757 136 L CB -1.116 40.818 42.059 -0.209 0.000 0.896 136 L HN 0.312 nan 8.230 nan 0.000 0.434 137 G N -1.439 107.094 108.800 -0.444 0.000 2.496 137 G HA2 -0.108 3.851 3.960 -0.002 0.000 0.214 137 G HA3 -0.108 3.851 3.960 -0.002 0.000 0.214 137 G C 1.508 176.027 174.900 -0.635 0.000 1.234 137 G CA 0.435 44.961 45.100 -0.957 0.000 0.807 137 G HN 0.532 nan 8.290 nan 0.000 0.543 138 G N 0.360 109.014 108.800 -0.243 0.000 2.469 138 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.219 138 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.219 138 G C 1.673 176.655 174.900 0.137 0.000 1.150 138 G CA 1.071 46.329 45.100 0.263 0.000 0.763 138 G HN 0.297 nan 8.290 nan 0.000 0.561 139 F N 2.101 122.016 119.950 -0.059 0.000 2.095 139 F HA -0.063 4.462 4.527 -0.002 0.000 0.298 139 F C 2.143 177.910 175.800 -0.055 0.000 1.104 139 F CA 1.479 59.443 58.000 -0.061 0.000 1.232 139 F CB -0.412 38.533 39.000 -0.092 0.000 0.987 139 F HN 0.156 nan 8.300 nan 0.000 0.475 140 N N 0.744 119.419 118.700 -0.042 0.000 2.601 140 N HA -0.094 4.645 4.740 -0.002 0.000 0.201 140 N C 0.693 176.156 175.510 -0.079 0.000 1.355 140 N CA -0.034 52.960 53.050 -0.093 0.000 0.880 140 N CB -0.057 38.416 38.487 -0.023 0.000 1.071 140 N HN 0.227 nan 8.380 nan 0.000 0.454 141 L N 0.552 121.714 121.223 -0.103 0.000 2.728 141 L HA 0.324 4.663 4.340 -0.002 0.000 0.238 141 L C 0.233 177.027 176.870 -0.127 0.000 1.143 141 L CA -0.062 54.749 54.840 -0.049 0.000 0.937 141 L CB 0.253 42.342 42.059 0.051 0.000 1.225 141 L HN 0.073 nan 8.230 nan 0.000 0.507 142 I N 1.932 122.353 120.570 -0.248 0.000 2.363 142 I HA 0.108 4.277 4.170 -0.002 0.000 0.292 142 I C -1.615 174.365 176.117 -0.227 0.000 1.075 142 I CA -1.494 59.644 61.300 -0.270 0.000 1.333 142 I CB 0.738 38.470 38.000 -0.447 0.000 1.415 142 I HN -0.056 nan 8.210 nan 0.000 0.502 143 P HA 0.046 nan 4.420 nan 0.000 0.248 143 P C -0.466 176.692 177.300 -0.237 0.000 1.550 143 P CA 0.445 63.425 63.100 -0.200 0.000 1.252 143 P CB 0.104 31.706 31.700 -0.164 0.000 1.869 144 A N 1.498 124.155 122.820 -0.271 0.000 2.536 144 A HA 0.679 4.998 4.320 -0.002 0.000 0.293 144 A C -1.514 175.920 177.584 -0.250 0.000 1.119 144 A CA -0.480 51.396 52.037 -0.268 0.000 0.654 144 A CB 0.700 19.602 19.000 -0.162 0.000 1.291 144 A HN 0.032 nan 8.150 nan 0.000 0.439 145 F N 0.448 120.344 119.950 -0.091 0.000 2.432 145 F HA 0.613 5.139 4.527 -0.002 0.000 0.329 145 F C -1.295 174.478 175.800 -0.045 0.000 1.076 145 F CA -1.820 56.140 58.000 -0.067 0.000 1.018 145 F CB 1.814 40.776 39.000 -0.064 0.000 1.201 145 F HN 0.339 nan 8.300 nan 0.000 0.489 146 P HA 0.024 nan 4.420 nan 0.000 0.261 146 P C -0.038 177.400 177.300 0.229 0.000 1.268 146 P CA 0.398 63.672 63.100 0.290 0.000 0.833 146 P CB 0.112 31.880 31.700 0.113 0.000 1.231 147 M N -0.577 119.096 119.600 0.122 0.000 2.247 147 M HA 0.049 4.528 4.480 -0.002 0.000 0.318 147 M C 0.707 177.045 176.300 0.062 0.000 1.054 147 M CA 0.925 56.256 55.300 0.051 0.000 1.117 147 M CB -0.214 32.324 32.600 -0.103 0.000 1.515 147 M HN -0.224 nan 8.290 nan 0.000 0.442 148 D N 2.439 122.899 120.400 0.100 0.000 2.228 148 D HA -0.122 4.516 4.640 -0.002 0.000 0.203 148 D C 1.721 178.026 176.300 0.008 0.000 0.988 148 D CA 1.932 55.997 54.000 0.109 0.000 0.864 148 D CB -0.347 40.612 40.800 0.265 0.000 0.928 148 D HN 0.978 nan 8.370 nan 0.000 0.469 149 G N 0.297 109.068 108.800 -0.048 0.000 2.807 149 G HA2 -0.002 3.957 3.960 -0.002 0.000 0.207 149 G HA3 -0.002 3.957 3.960 -0.002 0.000 0.207 149 G C 1.376 176.156 174.900 -0.200 0.000 1.151 149 G CA 0.729 45.765 45.100 -0.106 0.000 0.800 149 G HN 0.364 nan 8.290 nan 0.000 0.523 150 G N -0.172 108.476 108.800 -0.254 0.000 2.727 150 G HA2 0.015 3.974 3.960 -0.002 0.000 0.203 150 G HA3 0.015 3.974 3.960 -0.002 0.000 0.203 150 G C 1.562 176.144 174.900 -0.529 0.000 1.117 150 G CA 0.189 44.935 45.100 -0.589 0.000 0.817 150 G HN 0.382 nan 8.290 nan 0.000 0.553 151 R N 0.036 120.437 120.500 -0.164 0.000 2.120 151 R HA 0.089 4.427 4.340 -0.002 0.000 0.234 151 R C 2.240 178.486 176.300 -0.091 0.000 1.123 151 R CA 1.027 57.122 56.100 -0.009 0.000 0.975 151 R CB -0.221 30.108 30.300 0.048 0.000 0.866 151 R HN 0.410 nan 8.270 nan 0.000 0.446 152 I N 0.029 120.534 120.570 -0.109 0.000 2.584 152 I HA -0.175 3.993 4.170 -0.002 0.000 0.255 152 I C 2.004 178.046 176.117 -0.125 0.000 1.145 152 I CA 0.212 61.458 61.300 -0.090 0.000 1.462 152 I CB -0.085 37.881 38.000 -0.057 0.000 1.102 152 I HN 0.197 nan 8.210 nan 0.000 0.433 153 L N 1.307 122.415 121.223 -0.191 0.000 2.109 153 L HA -0.101 4.238 4.340 -0.002 0.000 0.207 153 L C 2.557 179.300 176.870 -0.210 0.000 1.086 153 L CA 1.641 56.360 54.840 -0.202 0.000 0.760 153 L CB -0.717 41.187 42.059 -0.258 0.000 0.910 153 L HN 0.078 nan 8.230 nan 0.000 0.437 154 R N -0.307 120.038 120.500 -0.258 0.000 2.073 154 R HA -0.163 4.176 4.340 -0.002 0.000 0.234 154 R C 2.160 178.352 176.300 -0.180 0.000 1.134 154 R CA 1.526 57.480 56.100 -0.242 0.000 0.952 154 R CB -0.446 29.707 30.300 -0.244 0.000 0.850 154 R HN 0.503 nan 8.270 nan 0.000 0.433 155 A N 1.465 124.207 122.820 -0.131 0.000 1.841 155 A HA -0.192 4.127 4.320 -0.002 0.000 0.216 155 A C 2.215 179.778 177.584 -0.035 0.000 1.199 155 A CA 1.791 53.792 52.037 -0.060 0.000 0.621 155 A CB -0.821 18.160 19.000 -0.030 0.000 0.835 155 A HN 0.400 nan 8.150 nan 0.000 0.445 156 I N -0.732 119.811 120.570 -0.045 0.000 2.315 156 I HA -0.274 3.895 4.170 -0.002 0.000 0.251 156 I C 2.501 178.610 176.117 -0.013 0.000 1.125 156 I CA 1.397 62.682 61.300 -0.026 0.000 1.392 156 I CB -0.252 37.724 38.000 -0.039 0.000 1.065 156 I HN 0.402 nan 8.210 nan 0.000 0.424 157 L N -0.437 120.759 121.223 -0.045 0.000 2.084 157 L HA -0.129 4.209 4.340 -0.002 0.000 0.202 157 L C 2.614 179.520 176.870 0.060 0.000 1.074 157 L CA 0.826 55.652 54.840 -0.024 0.000 0.757 157 L CB -0.147 41.826 42.059 -0.143 0.000 0.918 157 L HN 0.117 nan 8.230 nan 0.000 0.444 158 S N 0.860 116.563 115.700 0.004 0.000 2.411 158 S HA -0.406 4.062 4.470 -0.002 0.000 0.293 158 S C 1.588 176.268 174.600 0.134 0.000 1.146 158 S CA 2.613 60.845 58.200 0.054 0.000 1.337 158 S CB -0.762 62.466 63.200 0.047 0.000 1.258 158 S HN 0.465 nan 8.310 nan 0.000 0.453 159 K N 1.130 121.596 120.400 0.111 0.000 2.366 159 K HA -0.141 4.178 4.320 -0.002 0.000 0.202 159 K C 1.844 178.492 176.600 0.079 0.000 1.045 159 K CA 1.514 57.856 56.287 0.092 0.000 0.934 159 K CB -0.153 32.387 32.500 0.067 0.000 0.746 159 K HN 0.350 nan 8.250 nan 0.000 0.470 160 K N -0.877 119.603 120.400 0.133 0.000 2.358 160 K HA 0.076 4.395 4.320 -0.002 0.000 0.200 160 K C 0.120 176.646 176.600 -0.123 0.000 1.030 160 K CA 0.060 56.374 56.287 0.046 0.000 1.097 160 K CB 0.592 33.166 32.500 0.123 0.000 0.862 160 K HN 0.104 nan 8.250 nan 0.000 0.534 161 Y N -1.137 119.171 120.300 0.013 0.000 2.563 161 Y HA 0.266 4.815 4.550 -0.002 0.000 0.273 161 Y C 0.244 176.166 175.900 0.036 0.000 1.034 161 Y CA -0.014 58.095 58.100 0.015 0.000 1.217 161 Y CB 1.556 40.016 38.460 -0.001 0.000 1.380 161 Y HN 0.069 nan 8.280 nan 0.000 0.568 162 G N 0.426 109.344 108.800 0.196 0.000 2.850 162 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.686 162 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.686 162 G C 0.071 175.102 174.900 0.219 0.000 1.164 162 G CA -0.198 45.018 45.100 0.194 0.000 0.826 162 G HN 0.131 nan 8.290 nan 0.000 0.586 163 Y N 1.702 122.041 120.300 0.066 0.000 1.911 163 Y HA -0.263 4.285 4.550 -0.002 0.000 0.244 163 Y C 3.150 179.087 175.900 0.062 0.000 1.139 163 Y CA 2.784 60.921 58.100 0.061 0.000 1.070 163 Y CB -0.910 37.578 38.460 0.048 0.000 0.919 163 Y HN 0.596 nan 8.280 nan 0.000 0.497 164 L N -0.018 121.351 121.223 0.243 0.000 2.077 164 L HA -0.367 3.972 4.340 -0.002 0.000 0.231 164 L C 2.406 179.336 176.870 0.101 0.000 1.100 164 L CA 2.639 57.566 54.840 0.144 0.000 0.819 164 L CB -0.848 41.276 42.059 0.108 0.000 0.913 164 L HN 0.292 nan 8.230 nan 0.000 0.446 165 K N -1.960 118.498 120.400 0.098 0.000 2.262 165 K HA -0.021 4.298 4.320 -0.002 0.000 0.200 165 K C 2.257 178.886 176.600 0.049 0.000 1.049 165 K CA 0.819 57.151 56.287 0.076 0.000 0.979 165 K CB 0.123 32.680 32.500 0.094 0.000 0.773 165 K HN 0.203 nan 8.250 nan 0.000 0.474 166 S N -0.004 115.727 115.700 0.052 0.000 2.474 166 S HA -0.080 4.388 4.470 -0.002 0.000 0.235 166 S C 1.498 176.057 174.600 -0.067 0.000 0.997 166 S CA 1.547 59.731 58.200 -0.027 0.000 0.949 166 S CB -0.125 63.063 63.200 -0.020 0.000 0.766 166 S HN 0.375 nan 8.310 nan 0.000 0.517 167 T N 1.750 116.297 114.554 -0.012 0.000 2.770 167 T HA 0.040 4.389 4.350 -0.002 0.000 0.258 167 T C 1.730 176.496 174.700 0.110 0.000 1.039 167 T CA 0.938 63.079 62.100 0.068 0.000 1.143 167 T CB -0.142 68.768 68.868 0.071 0.000 0.866 167 T HN 0.419 nan 8.240 nan 0.000 0.428 168 K N 0.868 121.303 120.400 0.058 0.000 2.077 168 K HA -0.155 4.164 4.320 -0.002 0.000 0.213 168 K C 2.120 178.730 176.600 0.016 0.000 1.051 168 K CA 1.582 57.893 56.287 0.040 0.000 0.929 168 K CB -0.567 31.948 32.500 0.025 0.000 0.715 168 K HN 0.344 nan 8.250 nan 0.000 0.451 169 I N 0.946 121.496 120.570 -0.033 0.000 2.069 169 I HA -0.370 3.799 4.170 -0.002 0.000 0.237 169 I C 2.636 178.690 176.117 -0.104 0.000 1.053 169 I CA 1.556 62.797 61.300 -0.098 0.000 1.311 169 I CB -0.698 37.188 38.000 -0.191 0.000 1.030 169 I HN 0.236 nan 8.210 nan 0.000 0.398 170 A N 0.842 123.576 122.820 -0.143 0.000 1.859 170 A HA -0.261 4.058 4.320 -0.002 0.000 0.217 170 A C 2.570 180.115 177.584 -0.064 0.000 1.198 170 A CA 2.523 54.389 52.037 -0.285 0.000 0.629 170 A CB -1.249 17.332 19.000 -0.699 0.000 0.830 170 A HN 0.504 nan 8.150 nan 0.000 0.446 171 A N -0.251 122.763 122.820 0.322 0.000 1.927 171 A HA -0.313 4.006 4.320 -0.002 0.000 0.220 171 A C 1.947 179.576 177.584 0.075 0.000 1.185 171 A CA 2.369 54.632 52.037 0.377 0.000 0.639 171 A CB -1.029 18.104 19.000 0.221 0.000 0.820 171 A HN 0.709 nan 8.150 nan 0.000 0.451 172 N N -0.542 118.166 118.700 0.013 0.000 2.120 172 N HA -0.081 4.658 4.740 -0.002 0.000 0.188 172 N C 1.575 177.052 175.510 -0.056 0.000 1.024 172 N CA 1.495 54.523 53.050 -0.037 0.000 0.852 172 N CB -0.296 38.169 38.487 -0.036 0.000 1.003 172 N HN 0.540 nan 8.380 nan 0.000 0.424 173 I N 0.065 120.596 120.570 -0.065 0.000 2.264 173 I HA -0.235 3.934 4.170 -0.002 0.000 0.248 173 I C 2.262 178.336 176.117 -0.071 0.000 1.111 173 I CA 1.178 62.428 61.300 -0.082 0.000 1.382 173 I CB -0.562 37.362 38.000 -0.127 0.000 1.060 173 I HN 0.283 nan 8.210 nan 0.000 0.418 174 G N 0.570 109.338 108.800 -0.053 0.000 2.464 174 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.214 174 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.214 174 G C 1.666 176.519 174.900 -0.078 0.000 1.218 174 G CA 0.387 45.464 45.100 -0.038 0.000 0.794 174 G HN 0.224 nan 8.290 nan 0.000 0.542 175 K N 0.913 121.218 120.400 -0.158 0.000 2.089 175 K HA -0.191 4.127 4.320 -0.002 0.000 0.210 175 K C 3.037 179.584 176.600 -0.089 0.000 1.048 175 K CA 1.890 58.022 56.287 -0.259 0.000 0.926 175 K CB -0.359 31.926 32.500 -0.358 0.000 0.714 175 K HN 0.492 nan 8.250 nan 0.000 0.448 176 S N 1.786 117.450 115.700 -0.059 0.000 2.348 176 S HA -0.183 4.286 4.470 -0.002 0.000 0.221 176 S C 2.100 176.702 174.600 0.003 0.000 1.033 176 S CA 1.244 59.433 58.200 -0.018 0.000 1.010 176 S CB -0.740 62.446 63.200 -0.023 0.000 0.891 176 S HN 0.304 nan 8.310 nan 0.000 0.442 177 L N 2.606 123.824 121.223 -0.009 0.000 1.990 177 L HA -0.041 4.298 4.340 -0.002 0.000 0.213 177 L C 2.614 179.506 176.870 0.037 0.000 1.072 177 L CA 2.089 56.933 54.840 0.007 0.000 0.755 177 L CB -1.344 40.702 42.059 -0.022 0.000 0.889 177 L HN 0.347 nan 8.230 nan 0.000 0.432 178 A N -0.020 122.818 122.820 0.030 0.000 1.852 178 A HA -0.313 4.006 4.320 -0.002 0.000 0.217 178 A C 2.381 180.008 177.584 0.071 0.000 1.215 178 A CA 2.531 54.601 52.037 0.055 0.000 0.641 178 A CB -1.452 17.594 19.000 0.076 0.000 0.838 178 A HN 0.616 nan 8.150 nan 0.000 0.450 179 L N -0.165 121.107 121.223 0.083 0.000 2.011 179 L HA -0.294 4.045 4.340 -0.002 0.000 0.225 179 L C 2.534 179.449 176.870 0.075 0.000 1.084 179 L CA 2.366 57.252 54.840 0.076 0.000 0.791 179 L CB -0.369 41.732 42.059 0.071 0.000 0.898 179 L HN 0.572 nan 8.230 nan 0.000 0.440 180 I N -1.028 119.599 120.570 0.095 0.000 2.118 180 I HA -0.424 3.745 4.170 -0.002 0.000 0.241 180 I C 2.646 178.952 176.117 0.316 0.000 1.070 180 I CA 2.147 63.541 61.300 0.157 0.000 1.327 180 I CB -0.532 37.585 38.000 0.194 0.000 1.034 180 I HN 0.479 nan 8.210 nan 0.000 0.405 181 M N 0.676 120.429 119.600 0.254 0.000 2.144 181 M HA -0.252 4.227 4.480 -0.002 0.000 0.260 181 M C 2.365 178.788 176.300 0.206 0.000 1.067 181 M CA 1.783 57.222 55.300 0.232 0.000 1.095 181 M CB -0.027 32.619 32.600 0.078 0.000 1.365 181 M HN 0.272 nan 8.290 nan 0.000 0.406 182 L N 0.232 121.522 121.223 0.112 0.000 1.994 182 L HA -0.257 4.081 4.340 -0.002 0.000 0.208 182 L C 2.214 179.118 176.870 0.056 0.000 1.071 182 L CA 1.504 56.373 54.840 0.049 0.000 0.745 182 L CB -0.420 41.642 42.059 0.006 0.000 0.892 182 L HN 0.381 nan 8.230 nan 0.000 0.431 183 L N -1.142 120.100 121.223 0.031 0.000 2.089 183 L HA -0.303 4.036 4.340 -0.002 0.000 0.213 183 L C 2.410 179.236 176.870 -0.074 0.000 1.079 183 L CA 1.523 56.326 54.840 -0.061 0.000 0.758 183 L CB -0.616 41.349 42.059 -0.155 0.000 0.891 183 L HN 0.183 nan 8.230 nan 0.000 0.433 184 F N -0.172 119.768 119.950 -0.017 0.000 2.098 184 F HA -0.082 4.444 4.527 -0.002 0.000 0.294 184 F C 2.549 178.337 175.800 -0.020 0.000 1.107 184 F CA 1.544 59.534 58.000 -0.015 0.000 1.234 184 F CB -1.143 37.849 39.000 -0.013 0.000 1.002 184 F HN -0.005 nan 8.300 nan 0.000 0.472 185 G N -0.407 108.508 108.800 0.191 0.000 2.422 185 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.218 185 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.218 185 G C 1.602 176.527 174.900 0.043 0.000 1.146 185 G CA 0.671 45.820 45.100 0.081 0.000 0.769 185 G HN 0.207 nan 8.290 nan 0.000 0.547 186 L N -0.421 120.819 121.223 0.030 0.000 2.072 186 L HA 0.218 4.556 4.340 -0.002 0.000 0.205 186 L C 2.506 179.376 176.870 -0.001 0.000 1.079 186 L CA 0.995 55.837 54.840 0.003 0.000 0.752 186 L CB -0.402 41.651 42.059 -0.011 0.000 0.906 186 L HN 0.179 nan 8.230 nan 0.000 0.436 187 L N -1.391 119.830 121.223 -0.003 0.000 2.313 187 L HA -0.014 4.325 4.340 -0.002 0.000 0.214 187 L C 2.018 178.893 176.870 0.010 0.000 1.119 187 L CA 1.366 56.196 54.840 -0.016 0.000 0.809 187 L CB -0.274 41.747 42.059 -0.064 0.000 0.933 187 L HN 0.413 nan 8.230 nan 0.000 0.449 188 S N -2.778 112.945 115.700 0.039 0.000 2.578 188 S HA 0.169 4.637 4.470 -0.002 0.000 0.231 188 S C 0.667 175.285 174.600 0.031 0.000 0.994 188 S CA -0.368 57.858 58.200 0.044 0.000 0.956 188 S CB 0.168 63.415 63.200 0.077 0.000 0.870 188 S HN 0.178 nan 8.310 nan 0.000 0.494 189 M N 1.542 121.155 119.600 0.021 0.000 2.206 189 M HA -0.191 4.288 4.480 -0.002 0.000 0.197 189 M C -0.222 176.086 176.300 0.013 0.000 0.375 189 M CA 0.594 55.901 55.300 0.011 0.000 0.410 189 M CB -2.842 29.762 32.600 0.006 0.000 1.204 189 M HN 0.709 nan 8.290 nan 0.000 0.932 190 N N 0.834 119.545 118.700 0.019 0.000 2.699 190 N HA 0.423 5.161 4.740 -0.002 0.000 0.232 190 N C 1.155 176.667 175.510 0.003 0.000 1.027 190 N CA -0.244 52.815 53.050 0.016 0.000 0.920 190 N CB 0.630 39.130 38.487 0.022 0.000 1.148 190 N HN 0.465 nan 8.380 nan 0.000 0.509 191 I N 3.813 124.383 120.570 0.001 0.000 2.121 191 I HA -0.407 3.762 4.170 -0.002 0.000 0.243 191 I C 1.373 177.473 176.117 -0.028 0.000 1.047 191 I CA 1.696 62.991 61.300 -0.009 0.000 1.308 191 I CB -0.047 37.954 38.000 0.002 0.000 1.015 191 I HN 0.635 nan 8.210 nan 0.000 0.410 192 I N 0.510 121.075 120.570 -0.008 0.000 2.068 192 I HA -0.409 3.759 4.170 -0.002 0.000 0.238 192 I C 2.592 178.641 176.117 -0.113 0.000 1.046 192 I CA 2.080 63.356 61.300 -0.040 0.000 1.306 192 I CB -0.604 37.391 38.000 -0.008 0.000 1.023 192 I HN 0.354 nan 8.210 nan 0.000 0.399 193 L N 0.373 121.550 121.223 -0.076 0.000 1.978 193 L HA -0.311 4.028 4.340 -0.002 0.000 0.218 193 L C 2.543 179.345 176.870 -0.112 0.000 1.075 193 L CA 1.848 56.641 54.840 -0.079 0.000 0.767 193 L CB -0.525 41.524 42.059 -0.018 0.000 0.890 193 L HN 0.226 nan 8.230 nan 0.000 0.434 194 I N -0.704 119.815 120.570 -0.084 0.000 2.091 194 I HA -0.421 3.748 4.170 -0.002 0.000 0.240 194 I C 2.501 178.493 176.117 -0.209 0.000 1.046 194 I CA 1.688 62.926 61.300 -0.103 0.000 1.306 194 I CB -0.338 37.623 38.000 -0.065 0.000 1.018 194 I HN 0.282 nan 8.210 nan 0.000 0.404 195 L N -0.104 120.958 121.223 -0.269 0.000 1.989 195 L HA -0.248 4.090 4.340 -0.002 0.000 0.211 195 L C 2.611 178.836 176.870 -1.074 0.000 1.071 195 L CA 1.534 56.056 54.840 -0.529 0.000 0.749 195 L CB -0.546 41.281 42.059 -0.386 0.000 0.890 195 L HN 0.143 nan 8.230 nan 0.000 0.431 196 V N -1.044 118.376 119.914 -0.822 0.000 2.343 196 V HA -0.313 3.805 4.120 -0.002 0.000 0.247 196 V C 2.695 178.558 176.094 -0.385 0.000 1.051 196 V CA 1.913 63.782 62.300 -0.717 0.000 1.036 196 V CB -0.403 31.198 31.823 -0.370 0.000 0.654 196 V HN 0.466 nan 8.190 nan 0.000 0.451 197 S N -0.418 115.129 115.700 -0.254 0.000 2.380 197 S HA -0.244 4.225 4.470 -0.002 0.000 0.229 197 S C 1.893 176.414 174.600 -0.132 0.000 1.043 197 S CA 2.130 60.258 58.200 -0.120 0.000 1.038 197 S CB -0.334 62.812 63.200 -0.090 0.000 0.872 197 S HN 0.506 nan 8.310 nan 0.000 0.456 198 L N -0.067 121.018 121.223 -0.230 0.000 2.044 198 L HA -0.018 4.321 4.340 -0.002 0.000 0.205 198 L C 2.369 179.267 176.870 0.046 0.000 1.075 198 L CA 1.097 55.829 54.840 -0.180 0.000 0.747 198 L CB -0.659 41.348 42.059 -0.086 0.000 0.903 198 L HN 0.284 nan 8.230 nan 0.000 0.435 199 F N -0.090 119.846 119.950 -0.024 0.000 2.043 199 F HA -0.257 4.269 4.527 -0.002 0.000 0.297 199 F C 2.530 178.330 175.800 0.000 0.000 1.118 199 F CA 1.075 59.058 58.000 -0.029 0.000 1.202 199 F CB -1.706 37.227 39.000 -0.110 0.000 0.965 199 F HN -0.187 nan 8.300 nan 0.000 0.482 200 V N -0.094 119.960 119.914 0.232 0.000 2.215 200 V HA -0.385 3.734 4.120 -0.002 0.000 0.249 200 V C 2.124 178.293 176.094 0.125 0.000 1.054 200 V CA 2.379 64.776 62.300 0.162 0.000 1.012 200 V CB -1.212 30.689 31.823 0.130 0.000 0.639 200 V HN 0.373 nan 8.190 nan 0.000 0.448 201 Y N 0.656 120.905 120.300 -0.084 0.000 2.014 201 Y HA -0.293 4.256 4.550 -0.002 0.000 0.272 201 Y C 2.195 178.027 175.900 -0.113 0.000 1.164 201 Y CA 1.895 59.891 58.100 -0.174 0.000 1.114 201 Y CB -0.909 37.309 38.460 -0.405 0.000 0.961 201 Y HN 0.237 nan 8.280 nan 0.000 0.489 202 F N 0.314 120.586 119.950 0.538 0.000 2.494 202 F HA 0.004 4.530 4.527 -0.002 0.000 0.298 202 F C 2.511 178.380 175.800 0.115 0.000 1.106 202 F CA 0.953 59.162 58.000 0.349 0.000 1.452 202 F CB -1.286 37.813 39.000 0.165 0.000 1.085 202 F HN 0.190 nan 8.300 nan 0.000 0.569 203 G N -0.686 108.231 108.800 0.195 0.000 2.430 203 G HA2 -0.018 3.941 3.960 -0.002 0.000 0.216 203 G HA3 -0.018 3.941 3.960 -0.002 0.000 0.216 203 G C 1.881 176.808 174.900 0.045 0.000 1.146 203 G CA 0.663 45.812 45.100 0.083 0.000 0.793 203 G HN 0.410 nan 8.290 nan 0.000 0.537 204 A N 0.812 123.649 122.820 0.029 0.000 1.930 204 A HA 0.121 4.440 4.320 -0.002 0.000 0.215 204 A C 2.095 179.641 177.584 -0.064 0.000 1.176 204 A CA 1.920 53.931 52.037 -0.043 0.000 0.632 204 A CB -0.300 18.649 19.000 -0.085 0.000 0.819 204 A HN 0.353 nan 8.150 nan 0.000 0.445 205 E N -0.171 120.043 120.200 0.023 0.000 2.160 205 E HA -0.252 4.097 4.350 -0.002 0.000 0.195 205 E C 1.985 178.653 176.600 0.113 0.000 0.991 205 E CA 1.769 58.244 56.400 0.125 0.000 0.810 205 E CB -0.167 29.784 29.700 0.419 0.000 0.742 205 E HN 0.589 nan 8.360 nan 0.000 0.466 206 Q N -0.496 119.377 119.800 0.121 0.000 2.424 206 Q HA 0.017 4.356 4.340 -0.002 0.000 0.204 206 Q C 1.422 177.405 176.000 -0.028 0.000 0.933 206 Q CA 1.060 56.924 55.803 0.102 0.000 0.929 206 Q CB 0.229 29.095 28.738 0.214 0.000 1.037 206 Q HN 0.235 nan 8.270 nan 0.000 0.511 207 E N -1.089 119.015 120.200 -0.160 0.000 2.244 207 E HA 0.028 4.377 4.350 -0.002 0.000 0.196 207 E C 1.300 177.686 176.600 -0.356 0.000 0.939 207 E CA 0.889 57.059 56.400 -0.384 0.000 0.884 207 E CB -0.005 29.182 29.700 -0.855 0.000 0.850 207 E HN 0.286 nan 8.360 nan 0.000 0.481 208 S N 0.772 116.325 115.700 -0.245 0.000 2.653 208 S HA 0.046 4.515 4.470 -0.002 0.000 0.233 208 S C 0.811 175.380 174.600 -0.052 0.000 0.970 208 S CA -0.226 57.901 58.200 -0.121 0.000 0.947 208 S CB -0.375 62.793 63.200 -0.054 0.000 0.771 208 S HN 0.002 nan 8.310 nan 0.000 0.538 209 R N 0.049 120.517 120.500 -0.052 0.000 2.652 209 R HA 0.451 4.790 4.340 -0.002 0.000 0.271 209 R C 0.810 177.109 176.300 -0.002 0.000 1.129 209 R CA -0.139 55.955 56.100 -0.009 0.000 1.200 209 R CB 0.401 30.700 30.300 -0.001 0.000 1.146 209 R HN 0.209 nan 8.270 nan 0.000 0.581 210 V N -0.726 119.197 119.914 0.015 0.000 3.157 210 V HA 0.079 4.198 4.120 -0.002 0.000 0.253 210 V C -0.412 175.696 176.094 0.022 0.000 1.637 210 V CA 0.025 62.342 62.300 0.028 0.000 1.058 210 V CB 1.177 33.024 31.823 0.040 0.000 0.917 210 V HN 0.343 nan 8.190 nan 0.000 0.417 211 V N 1.368 121.292 119.914 0.017 0.000 2.569 211 V HA 0.546 4.665 4.120 -0.002 0.000 0.301 211 V C -1.064 175.036 176.094 0.009 0.000 1.044 211 V CA -0.401 61.906 62.300 0.012 0.000 0.874 211 V CB 2.059 33.889 31.823 0.012 0.000 1.002 211 V HN 0.377 nan 8.190 nan 0.000 0.424 212 E N 3.299 123.502 120.200 0.006 0.000 2.241 212 E HA 0.519 4.868 4.350 -0.002 0.000 0.263 212 E C -1.393 175.205 176.600 -0.005 0.000 0.882 212 E CA -0.603 55.798 56.400 0.003 0.000 0.769 212 E CB 2.724 32.428 29.700 0.007 0.000 1.185 212 E HN 0.454 nan 8.360 nan 0.000 0.415 213 V N 3.735 123.642 119.914 -0.012 0.000 2.304 213 V HA 0.216 4.335 4.120 -0.002 0.000 0.269 213 V C 0.298 176.376 176.094 -0.028 0.000 1.036 213 V CA -0.378 61.911 62.300 -0.019 0.000 0.840 213 V CB 0.641 32.452 31.823 -0.021 0.000 1.036 213 V HN 0.639 nan 8.190 nan 0.000 0.466 214 E N 2.287 122.471 120.200 -0.026 0.000 2.803 214 E HA 0.694 5.042 4.350 -0.002 0.000 0.250 214 E C -0.520 176.057 176.600 -0.038 0.000 1.102 214 E CA -0.638 55.746 56.400 -0.027 0.000 1.017 214 E CB 1.618 31.313 29.700 -0.009 0.000 1.346 214 E HN 0.630 nan 8.360 nan 0.000 0.532 215 T N 0.235 114.772 114.554 -0.029 0.000 2.864 215 T HA 0.609 4.958 4.350 -0.002 0.000 0.299 215 T C -0.748 173.915 174.700 -0.061 0.000 1.166 215 T CA -0.611 61.445 62.100 -0.073 0.000 1.007 215 T CB 1.078 69.931 68.868 -0.025 0.000 1.219 215 T HN 0.268 nan 8.240 nan 0.000 0.506 216 I N 1.162 121.600 120.570 -0.221 0.000 2.752 216 I HA 0.500 4.669 4.170 -0.002 0.000 0.295 216 I C -1.725 174.175 176.117 -0.362 0.000 1.219 216 I CA -0.851 60.371 61.300 -0.130 0.000 1.030 216 I CB 2.406 40.359 38.000 -0.078 0.000 1.259 216 I HN 0.572 nan 8.210 nan 0.000 0.423 217 F N 4.415 124.371 119.950 0.009 0.000 2.810 217 F HA 0.439 4.965 4.527 -0.002 0.000 0.373 217 F C 0.099 175.907 175.800 0.014 0.000 1.174 217 F CA -0.637 57.369 58.000 0.009 0.000 1.141 217 F CB 1.127 40.133 39.000 0.010 0.000 1.420 217 F HN 0.187 nan 8.300 nan 0.000 0.518 218 K N 0.000 120.475 120.400 0.125 0.000 2.780 218 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 218 K CA 0.000 56.340 56.287 0.089 0.000 0.838 218 K CB 0.000 32.529 32.500 0.049 0.000 1.064 218 K HN 0.000 nan 8.250 nan 0.000 0.543