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 2rcy_1_D DATA FIRST_RESID 5 DATA SEQUENCE IKLGFXGLGQ XGSALAHGIA NANIIXXXXL FYYGPSKKXT TLNYXSSNEE DATA SEQUENCE LXXXXXIIVC AVKPDIAGSV LNNIKPYLSS KLLISICGGL NIGKLEEXVG DATA SEQUENCE SENKIVWVXP NTPCLVGEGS FIYCSNKNVN STDKKYVNDI FNSCGIIHEI DATA SEQUENCE KEKDXDIATA ISGCGPAYVY LFIESLIDAG VKNGLSRELS KNLVLQTIKG DATA SEQUENCE SVEXVKKSDQ PVQQLKDNIV SPGGITAVGL YSLEKNSFKY TVXNAVEAAC DATA SEQUENCE EKSKAXGS 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.119 176.117 0.003 0.000 1.063 5 I CA 0.000 61.270 61.300 -0.050 0.000 1.566 5 I CB 0.000 37.857 38.000 -0.238 0.000 1.214 6 K N 3.624 124.028 120.400 0.007 0.000 2.367 6 K HA 0.882 5.202 4.320 0.000 0.000 0.263 6 K C -0.873 175.778 176.600 0.086 0.000 1.000 6 K CA -0.375 55.982 56.287 0.117 0.000 0.891 6 K CB 1.193 33.817 32.500 0.206 0.000 1.117 6 K HN 1.220 nan 8.250 nan 0.000 0.443 7 L N 1.502 122.777 121.223 0.087 0.000 2.350 7 L HA 0.674 5.014 4.340 0.000 0.000 0.275 7 L C 0.906 177.842 176.870 0.110 0.000 1.099 7 L CA -0.649 54.186 54.840 -0.007 0.000 0.808 7 L CB 2.044 44.068 42.059 -0.058 0.000 1.149 7 L HN 0.859 nan 8.230 nan 0.000 0.442 8 G N 2.681 111.447 108.800 -0.057 0.000 2.760 8 G HA2 0.537 4.497 3.960 0.000 0.000 0.285 8 G HA3 0.537 4.497 3.960 0.000 0.000 0.285 8 G C -1.053 173.817 174.900 -0.050 0.000 1.496 8 G CA -0.297 44.846 45.100 0.072 0.000 1.026 8 G HN 0.235 nan 8.290 nan 0.000 0.536 12 L N 3.292 124.581 121.223 0.111 0.000 3.059 12 L HA 0.394 4.734 4.340 0.000 0.000 0.298 12 L C 1.099 177.935 176.870 -0.056 0.000 1.304 12 L CA 0.374 55.212 54.840 -0.003 0.000 0.855 12 L CB 0.228 42.227 42.059 -0.099 0.000 1.266 12 L HN 0.754 nan 8.230 nan 0.000 0.572 13 G N -0.070 108.719 108.800 -0.018 0.000 3.022 13 G HA2 0.125 4.085 3.960 0.000 0.000 0.157 13 G HA3 0.125 4.085 3.960 0.000 0.000 0.157 13 G C 0.247 175.110 174.900 -0.061 0.000 1.691 13 G CA -0.124 44.959 45.100 -0.029 0.000 1.079 13 G HN 0.307 nan 8.290 nan 0.000 0.549 17 S N 1.713 117.253 115.700 -0.267 0.000 2.355 17 S HA 0.242 4.713 4.470 0.000 0.000 0.222 17 S C 2.600 176.900 174.600 -0.500 0.000 1.031 17 S CA 1.944 59.838 58.200 -0.511 0.000 0.993 17 S CB -0.565 62.314 63.200 -0.534 0.000 0.859 17 S HN 1.238 nan 8.310 nan 0.000 0.453 18 A N 1.673 124.336 122.820 -0.262 0.000 1.908 18 A HA 0.033 4.353 4.320 0.000 0.000 0.218 18 A C 2.263 179.825 177.584 -0.036 0.000 1.181 18 A CA 1.685 53.648 52.037 -0.123 0.000 0.627 18 A CB -0.873 18.101 19.000 -0.043 0.000 0.818 18 A HN 0.505 nan 8.150 nan 0.000 0.445 19 L N -0.634 120.575 121.223 -0.023 0.000 2.044 19 L HA 0.072 4.413 4.340 0.000 0.000 0.205 19 L C 2.737 179.548 176.870 -0.099 0.000 1.075 19 L CA 1.996 56.891 54.840 0.091 0.000 0.747 19 L CB -0.771 41.456 42.059 0.279 0.000 0.903 19 L HN 0.326 nan 8.230 nan 0.000 0.435 20 A N -1.473 121.026 122.820 -0.536 0.000 1.902 20 A HA -0.241 4.079 4.320 0.000 0.000 0.217 20 A C 2.181 179.680 177.584 -0.142 0.000 1.181 20 A CA 1.833 53.410 52.037 -0.767 0.000 0.623 20 A CB -1.054 17.292 19.000 -1.091 0.000 0.818 20 A HN 0.702 nan 8.150 nan 0.000 0.443 21 H N -1.405 117.522 119.070 -0.239 0.000 2.495 21 H HA -0.024 4.533 4.556 0.000 0.000 0.287 21 H C 2.323 177.611 175.328 -0.067 0.000 1.033 21 H CA 0.228 56.197 56.048 -0.133 0.000 1.307 21 H CB 0.101 29.794 29.762 -0.114 0.000 1.401 21 H HN 0.567 nan 8.280 nan 0.000 0.555 22 G N 0.974 109.827 108.800 0.087 0.000 2.394 22 G HA2 -0.154 3.806 3.960 0.000 0.000 0.215 22 G HA3 -0.154 3.806 3.960 0.000 0.000 0.215 22 G C 1.616 176.553 174.900 0.061 0.000 1.165 22 G CA 0.384 45.538 45.100 0.090 0.000 0.784 22 G HN 0.238 nan 8.290 nan 0.000 0.535 23 I N 1.273 121.869 120.570 0.042 0.000 2.500 23 I HA 0.014 4.185 4.170 0.000 0.000 0.252 23 I C 3.161 179.276 176.117 -0.002 0.000 1.142 23 I CA 0.725 62.030 61.300 0.010 0.000 1.451 23 I CB -0.069 37.941 38.000 0.016 0.000 1.093 23 I HN 0.197 nan 8.210 nan 0.000 0.430 24 A N 1.231 124.044 122.820 -0.012 0.000 1.902 24 A HA -0.176 4.144 4.320 0.000 0.000 0.217 24 A C 1.982 179.539 177.584 -0.044 0.000 1.181 24 A CA 1.746 53.756 52.037 -0.044 0.000 0.623 24 A CB -0.563 18.378 19.000 -0.098 0.000 0.818 24 A HN 0.387 nan 8.150 nan 0.000 0.443 25 N N 0.187 118.869 118.700 -0.030 0.000 2.512 25 N HA 0.046 4.787 4.740 0.000 0.000 0.183 25 N C 1.503 177.007 175.510 -0.009 0.000 1.073 25 N CA 1.073 54.110 53.050 -0.021 0.000 0.911 25 N CB -0.303 38.180 38.487 -0.006 0.000 0.964 25 N HN 0.492 nan 8.380 nan 0.000 0.447 26 A N 0.523 123.340 122.820 -0.005 0.000 2.072 26 A HA 0.044 4.364 4.320 0.000 0.000 0.216 26 A C 0.251 177.827 177.584 -0.014 0.000 1.156 26 A CA 0.060 52.094 52.037 -0.004 0.000 0.701 26 A CB -0.460 18.538 19.000 -0.004 0.000 0.816 26 A HN 0.375 nan 8.150 nan 0.000 0.458 27 N N -1.139 117.549 118.700 -0.020 0.000 2.608 27 N HA -0.183 4.557 4.740 0.000 0.000 0.273 27 N C 0.348 175.846 175.510 -0.021 0.000 1.133 27 N CA 0.877 53.914 53.050 -0.021 0.000 0.726 27 N CB -0.974 37.501 38.487 -0.020 0.000 0.890 27 N HN 0.769 nan 8.380 nan 0.000 0.548 28 I N -4.998 115.558 120.570 -0.022 0.000 4.706 28 I HA 0.519 4.689 4.170 0.000 0.000 0.321 28 I C 0.786 176.899 176.117 -0.008 0.000 1.249 28 I CA -0.152 61.134 61.300 -0.023 0.000 1.321 28 I CB 0.392 38.369 38.000 -0.038 0.000 1.342 28 I HN 0.162 nan 8.210 nan 0.000 0.463 35 F N 2.208 122.294 119.950 0.228 0.000 2.611 35 F HA 0.985 5.512 4.527 0.000 0.000 0.324 35 F C 0.016 176.034 175.800 0.364 0.000 1.061 35 F CA -0.761 57.372 58.000 0.221 0.000 0.954 35 F CB 2.225 41.273 39.000 0.080 0.000 1.301 35 F HN 0.934 nan 8.300 nan 0.000 0.482 36 Y N 0.181 120.678 120.300 0.328 0.000 2.609 36 Y HA 0.688 5.238 4.550 0.000 0.000 0.336 36 Y C -2.365 173.621 175.900 0.143 0.000 1.129 36 Y CA -1.998 56.256 58.100 0.258 0.000 1.040 36 Y CB 1.237 39.840 38.460 0.239 0.000 1.310 36 Y HN 0.639 nan 8.280 nan 0.000 0.460 37 Y N 1.685 121.937 120.300 -0.081 0.000 2.492 37 Y HA 0.871 5.421 4.550 0.000 0.000 0.346 37 Y C -0.780 175.175 175.900 0.092 0.000 0.997 37 Y CA -0.752 57.176 58.100 -0.286 0.000 1.025 37 Y CB 2.297 40.588 38.460 -0.282 0.000 1.263 37 Y HN 1.127 nan 8.280 nan 0.000 0.454 38 G N 4.368 112.673 108.800 -0.825 0.000 2.690 38 G HA2 0.421 4.381 3.960 0.000 0.000 0.291 38 G HA3 0.421 4.381 3.960 0.000 0.000 0.291 38 G C -2.694 171.739 174.900 -0.778 0.000 1.403 38 G CA -1.600 43.125 45.100 -0.626 0.000 0.864 38 G HN 0.356 nan 8.290 nan 0.000 0.480 39 P HA 0.045 nan 4.420 nan 0.000 0.225 39 P C 0.404 177.680 177.300 -0.039 0.000 1.148 39 P CA 0.656 63.677 63.100 -0.132 0.000 0.779 39 P CB 0.427 32.111 31.700 -0.027 0.000 0.780 40 S N -1.340 114.340 115.700 -0.033 0.000 2.547 40 S HA 0.554 5.025 4.470 0.000 0.000 0.281 40 S C -0.083 174.546 174.600 0.049 0.000 1.118 40 S CA -0.705 57.495 58.200 0.000 0.000 0.947 40 S CB 1.749 64.949 63.200 0.000 0.000 1.053 40 S HN 0.113 nan 8.310 nan 0.000 0.482 41 K N 1.835 122.223 120.400 -0.019 0.000 2.382 41 K HA 0.461 4.782 4.320 0.000 0.000 0.275 41 K C -0.152 176.507 176.600 0.100 0.000 1.009 41 K CA 0.128 56.425 56.287 0.017 0.000 0.970 41 K CB 0.061 32.432 32.500 -0.215 0.000 0.934 41 K HN 0.530 nan 8.250 nan 0.000 0.479 45 T N 1.224 115.681 114.554 -0.162 0.000 3.067 45 T HA 0.587 4.937 4.350 0.000 0.000 0.261 45 T C 1.426 176.092 174.700 -0.056 0.000 1.110 45 T CA 1.554 63.579 62.100 -0.125 0.000 1.113 45 T CB -0.718 68.029 68.868 -0.202 0.000 0.917 45 T HN 1.246 nan 8.240 nan 0.000 0.499 46 L N 1.598 122.802 121.223 -0.031 0.000 2.439 46 L HA 0.509 4.850 4.340 0.000 0.000 0.269 46 L C 0.234 177.268 176.870 0.272 0.000 1.179 46 L CA -0.987 53.900 54.840 0.078 0.000 0.828 46 L CB -0.295 41.832 42.059 0.113 0.000 1.106 46 L HN 0.398 nan 8.230 nan 0.000 0.467 47 N N 1.351 120.164 118.700 0.190 0.000 2.442 47 N HA 0.238 4.978 4.740 0.000 0.000 0.265 47 N C -0.390 175.336 175.510 0.360 0.000 1.138 47 N CA 0.093 53.293 53.050 0.250 0.000 0.956 47 N CB 1.156 39.708 38.487 0.109 0.000 1.067 47 N HN 0.826 nan 8.380 nan 0.000 0.474 51 S N 0.364 115.680 115.700 -0.640 0.000 2.625 51 S HA 0.529 4.999 4.470 0.000 0.000 0.271 51 S C -0.009 174.090 174.600 -0.835 0.000 1.161 51 S CA -0.373 57.185 58.200 -1.070 0.000 0.820 51 S CB 0.737 63.568 63.200 -0.615 0.000 1.137 51 S HN 0.288 nan 8.310 nan 0.000 0.470 52 N N 0.480 118.728 118.700 -0.753 0.000 2.244 52 N HA -0.063 4.677 4.740 0.000 0.000 0.183 52 N C 1.129 176.465 175.510 -0.291 0.000 1.016 52 N CA 1.329 54.188 53.050 -0.318 0.000 0.866 52 N CB -0.161 38.246 38.487 -0.133 0.000 0.980 52 N HN 0.660 nan 8.380 nan 0.000 0.430 53 E N 1.178 121.154 120.200 -0.374 0.000 2.106 53 E HA -0.045 4.305 4.350 0.000 0.000 0.192 53 E C -0.033 176.243 176.600 -0.539 0.000 0.984 53 E CA 0.577 56.667 56.400 -0.515 0.000 0.806 53 E CB 0.024 29.356 29.700 -0.614 0.000 0.750 53 E HN 0.325 nan 8.360 nan 0.000 0.458 54 E N 1.150 121.092 120.200 -0.430 0.000 2.606 54 E HA -0.043 4.307 4.350 0.000 0.000 0.248 54 E C -0.153 176.259 176.600 -0.314 0.000 1.005 54 E CA 0.050 56.235 56.400 -0.358 0.000 0.946 54 E CB 0.305 29.811 29.700 -0.325 0.000 0.928 54 E HN 0.163 nan 8.360 nan 0.000 0.494 62 I N 6.295 126.798 120.570 -0.111 0.000 2.378 62 I HA 0.463 4.633 4.170 0.000 0.000 0.291 62 I C -0.350 175.700 176.117 -0.113 0.000 0.992 62 I CA -0.694 60.542 61.300 -0.107 0.000 1.154 62 I CB 1.882 39.849 38.000 -0.055 0.000 1.315 62 I HN 0.111 nan 8.210 nan 0.000 0.448 63 V N 5.197 124.998 119.914 -0.188 0.000 2.370 63 V HA 0.209 4.329 4.120 0.000 0.000 0.283 63 V C -0.184 175.922 176.094 0.019 0.000 1.023 63 V CA -0.676 61.547 62.300 -0.129 0.000 0.857 63 V CB 1.423 33.013 31.823 -0.388 0.000 0.985 63 V HN 0.896 nan 8.190 nan 0.000 0.443 64 C N 5.865 125.210 119.300 0.075 0.000 2.192 64 C HA 0.691 5.151 4.460 0.000 0.000 0.337 64 C C 1.173 176.251 174.990 0.146 0.000 1.103 64 C CA -0.061 59.019 59.018 0.103 0.000 1.581 64 C CB -0.807 26.980 27.740 0.077 0.000 2.070 64 C HN 1.008 nan 8.230 nan 0.000 0.485 65 A N 5.486 128.412 122.820 0.177 0.000 2.630 65 A HA 0.473 4.793 4.320 0.000 0.000 0.290 65 A C 0.430 178.101 177.584 0.145 0.000 1.267 65 A CA 0.084 52.236 52.037 0.193 0.000 0.950 65 A CB -0.334 18.827 19.000 0.269 0.000 1.144 65 A HN 1.191 nan 8.150 nan 0.000 0.527 66 V N -3.213 116.774 119.914 0.121 0.000 2.973 66 V HA 0.477 4.597 4.120 0.000 0.000 0.314 66 V C 0.119 176.260 176.094 0.079 0.000 1.066 66 V CA -1.332 61.025 62.300 0.095 0.000 1.021 66 V CB 0.714 32.590 31.823 0.089 0.000 1.076 66 V HN 0.305 nan 8.190 nan 0.000 0.462 67 K N 2.372 122.811 120.400 0.064 0.000 2.436 67 K HA 0.200 4.521 4.320 0.000 0.000 0.275 67 K C -1.777 174.850 176.600 0.045 0.000 0.999 67 K CA -0.771 55.548 56.287 0.053 0.000 0.980 67 K CB 0.642 33.168 32.500 0.043 0.000 0.919 67 K HN 0.536 nan 8.250 nan 0.000 0.484 68 P HA -0.189 nan 4.420 nan 0.000 0.222 68 P C 0.429 177.738 177.300 0.014 0.000 1.147 68 P CA 1.127 64.241 63.100 0.023 0.000 0.790 68 P CB 0.124 31.837 31.700 0.022 0.000 0.780 69 D N 0.250 120.662 120.400 0.020 0.000 2.269 69 D HA -0.118 4.522 4.640 0.000 0.000 0.208 69 D C 1.560 177.871 176.300 0.019 0.000 0.963 69 D CA 0.935 54.945 54.000 0.017 0.000 0.864 69 D CB -0.721 40.090 40.800 0.019 0.000 0.936 69 D HN 0.331 nan 8.370 nan 0.000 0.505 70 I N -3.947 116.639 120.570 0.026 0.000 4.057 70 I HA 0.469 4.639 4.170 0.000 0.000 0.334 70 I C 2.044 178.180 176.117 0.032 0.000 1.308 70 I CA -0.211 61.108 61.300 0.031 0.000 1.125 70 I CB 0.274 38.298 38.000 0.040 0.000 1.034 70 I HN -0.085 nan 8.210 nan 0.000 0.401 71 A N 2.017 124.853 122.820 0.027 0.000 2.070 71 A HA 0.055 4.375 4.320 0.000 0.000 0.220 71 A C 2.300 179.890 177.584 0.011 0.000 1.159 71 A CA 1.616 53.667 52.037 0.024 0.000 0.656 71 A CB -1.302 17.707 19.000 0.014 0.000 0.800 71 A HN 0.538 nan 8.150 nan 0.000 0.453 72 G N 0.186 108.989 108.800 0.005 0.000 2.421 72 G HA2 -0.203 3.757 3.960 0.000 0.000 0.216 72 G HA3 -0.203 3.757 3.960 0.000 0.000 0.216 72 G C 1.993 176.897 174.900 0.007 0.000 1.171 72 G CA 1.721 46.820 45.100 -0.002 0.000 0.775 72 G HN 0.824 nan 8.290 nan 0.000 0.543 73 S N 0.037 115.746 115.700 0.015 0.000 2.395 73 S HA -0.003 4.467 4.470 0.000 0.000 0.225 73 S C 2.282 176.898 174.600 0.027 0.000 1.027 73 S CA 1.122 59.334 58.200 0.020 0.000 0.965 73 S CB -0.277 62.937 63.200 0.023 0.000 0.812 73 S HN 0.084 nan 8.310 nan 0.000 0.482 74 V N 2.142 122.077 119.914 0.035 0.000 2.343 74 V HA -0.077 4.044 4.120 0.000 0.000 0.247 74 V C 2.480 178.596 176.094 0.037 0.000 1.051 74 V CA 1.681 64.008 62.300 0.045 0.000 1.036 74 V CB -0.783 31.078 31.823 0.063 0.000 0.654 74 V HN 0.450 nan 8.190 nan 0.000 0.451 75 L N 0.059 121.299 121.223 0.029 0.000 2.240 75 L HA -0.111 4.229 4.340 0.000 0.000 0.211 75 L C 2.495 179.379 176.870 0.023 0.000 1.106 75 L CA 1.325 56.179 54.840 0.024 0.000 0.793 75 L CB -0.633 41.433 42.059 0.011 0.000 0.927 75 L HN 0.400 nan 8.230 nan 0.000 0.446 76 N N -0.147 118.565 118.700 0.019 0.000 2.396 76 N HA -0.116 4.624 4.740 0.000 0.000 0.180 76 N C 1.524 177.053 175.510 0.032 0.000 1.028 76 N CA 0.937 53.996 53.050 0.016 0.000 0.893 76 N CB -0.256 38.237 38.487 0.009 0.000 0.967 76 N HN 0.439 nan 8.380 nan 0.000 0.440 77 N N 0.764 119.492 118.700 0.045 0.000 2.300 77 N HA 0.055 4.796 4.740 0.000 0.000 0.179 77 N C 1.579 177.182 175.510 0.155 0.000 1.016 77 N CA 1.157 54.251 53.050 0.073 0.000 0.876 77 N CB -0.308 38.201 38.487 0.038 0.000 0.979 77 N HN 0.761 nan 8.380 nan 0.000 0.432 78 I N -1.877 118.771 120.570 0.129 0.000 3.812 78 I HA 0.195 4.365 4.170 0.000 0.000 0.320 78 I C 1.810 178.036 176.117 0.182 0.000 1.276 78 I CA 0.122 61.552 61.300 0.217 0.000 1.164 78 I CB 0.082 38.131 38.000 0.083 0.000 1.009 78 I HN -0.154 nan 8.210 nan 0.000 0.431 79 K N 2.421 122.868 120.400 0.079 0.000 2.032 79 K HA -0.080 4.240 4.320 0.000 0.000 0.209 79 K C -0.648 175.904 176.600 -0.079 0.000 1.048 79 K CA 1.864 58.149 56.287 -0.003 0.000 0.927 79 K CB -0.800 31.688 32.500 -0.021 0.000 0.712 79 K HN 0.359 nan 8.250 nan 0.000 0.441 80 P HA -0.014 nan 4.420 nan 0.000 0.249 80 P C -0.244 176.772 177.300 -0.474 0.000 1.229 80 P CA 0.743 63.609 63.100 -0.389 0.000 0.788 80 P CB 0.071 31.439 31.700 -0.553 0.000 1.072 81 Y N -1.393 118.882 120.300 -0.043 0.000 2.467 81 Y HA 0.328 4.878 4.550 0.000 0.000 0.250 81 Y C 2.147 178.017 175.900 -0.050 0.000 1.155 81 Y CA -0.215 57.854 58.100 -0.051 0.000 1.249 81 Y CB -0.358 38.065 38.460 -0.063 0.000 1.146 81 Y HN -0.194 nan 8.280 nan 0.000 0.524 82 L N -0.471 120.785 121.223 0.056 0.000 2.848 82 L HA 0.648 4.988 4.340 0.000 0.000 0.240 82 L C 1.077 177.946 176.870 -0.002 0.000 1.232 82 L CA 0.341 55.196 54.840 0.025 0.000 1.031 82 L CB -1.409 40.662 42.059 0.019 0.000 1.338 82 L HN 0.305 nan 8.230 nan 0.000 0.509 83 S N -0.282 115.412 115.700 -0.010 0.000 2.488 83 S HA 0.588 5.058 4.470 0.000 0.000 0.278 83 S C 1.422 176.012 174.600 -0.016 0.000 1.259 83 S CA 0.445 58.633 58.200 -0.019 0.000 1.061 83 S CB -0.354 62.828 63.200 -0.030 0.000 0.910 83 S HN 2.306 nan 8.310 nan 0.000 0.491 84 S N -0.474 115.217 115.700 -0.016 0.000 3.476 84 S HA 0.122 4.592 4.470 0.000 0.000 0.309 84 S C 0.504 175.089 174.600 -0.026 0.000 1.222 84 S CA 1.898 60.088 58.200 -0.017 0.000 0.922 84 S CB -2.504 60.686 63.200 -0.017 0.000 1.023 84 S HN 2.054 nan 8.310 nan 0.000 0.591 85 K N -0.130 120.255 120.400 -0.024 0.000 2.270 85 K HA 0.878 5.199 4.320 0.000 0.000 0.255 85 K C -0.421 176.159 176.600 -0.033 0.000 0.936 85 K CA -0.272 55.993 56.287 -0.036 0.000 0.809 85 K CB 1.301 33.783 32.500 -0.031 0.000 1.131 85 K HN 1.323 nan 8.250 nan 0.000 0.427 86 L N 2.571 123.763 121.223 -0.051 0.000 2.325 86 L HA 0.446 4.787 4.340 0.000 0.000 0.284 86 L C -0.440 176.413 176.870 -0.028 0.000 1.089 86 L CA -0.811 54.007 54.840 -0.037 0.000 0.836 86 L CB 0.680 42.703 42.059 -0.059 0.000 1.184 86 L HN 0.684 nan 8.230 nan 0.000 0.444 87 L N 7.342 128.565 121.223 -0.001 0.000 2.257 87 L HA 0.542 4.882 4.340 0.000 0.000 0.290 87 L C -0.484 176.410 176.870 0.041 0.000 1.044 87 L CA -0.272 54.574 54.840 0.010 0.000 0.810 87 L CB 1.017 43.085 42.059 0.016 0.000 1.193 87 L HN 0.643 nan 8.230 nan 0.000 0.425 88 I N 2.483 123.080 120.570 0.045 0.000 2.339 88 I HA 0.629 4.799 4.170 0.000 0.000 0.290 88 I C -0.351 175.839 176.117 0.123 0.000 0.994 88 I CA 0.080 61.441 61.300 0.100 0.000 1.191 88 I CB 1.779 39.854 38.000 0.125 0.000 1.343 88 I HN 0.561 nan 8.210 nan 0.000 0.458 89 S N 6.030 121.836 115.700 0.177 0.000 2.475 89 S HA 0.605 5.075 4.470 0.000 0.000 0.298 89 S C 0.536 175.333 174.600 0.328 0.000 1.119 89 S CA -0.830 57.488 58.200 0.196 0.000 1.085 89 S CB 1.033 64.300 63.200 0.113 0.000 1.028 89 S HN 0.776 nan 8.310 nan 0.000 0.489 90 I N 1.237 121.972 120.570 0.275 0.000 4.025 90 I HA 0.457 4.627 4.170 0.000 0.000 0.336 90 I C -0.073 176.226 176.117 0.303 0.000 1.390 90 I CA -0.460 61.015 61.300 0.292 0.000 1.099 90 I CB -0.218 37.922 38.000 0.232 0.000 1.049 90 I HN 0.338 nan 8.210 nan 0.000 0.394 91 C N 3.442 122.900 119.300 0.264 0.000 2.633 91 C HA 0.436 4.896 4.460 0.000 0.000 0.415 91 C C 1.512 176.682 174.990 0.300 0.000 1.393 91 C CA -0.242 58.890 59.018 0.190 0.000 1.700 91 C CB -0.698 27.081 27.740 0.066 0.000 2.541 91 C HN 0.638 nan 8.230 nan 0.000 0.603 92 G N 2.161 111.104 108.800 0.238 0.000 2.380 92 G HA2 0.464 4.425 3.960 0.000 0.000 0.262 92 G HA3 0.464 4.425 3.960 0.000 0.000 0.262 92 G C 0.950 175.975 174.900 0.208 0.000 1.243 92 G CA 0.549 45.816 45.100 0.277 0.000 0.865 92 G HN 1.691 nan 8.290 nan 0.000 0.513 93 G N 1.536 110.523 108.800 0.311 0.000 2.454 93 G HA2 -0.272 3.688 3.960 0.000 0.000 0.225 93 G HA3 -0.272 3.688 3.960 0.000 0.000 0.225 93 G C 0.675 175.512 174.900 -0.106 0.000 1.138 93 G CA 0.184 45.370 45.100 0.144 0.000 0.667 93 G HN 0.921 nan 8.290 nan 0.000 0.512 94 L N 3.231 124.302 121.223 -0.253 0.000 2.536 94 L HA 0.288 4.628 4.340 0.000 0.000 0.282 94 L C 0.930 177.168 176.870 -1.054 0.000 1.147 94 L CA -0.189 54.378 54.840 -0.454 0.000 0.936 94 L CB -0.430 41.449 42.059 -0.300 0.000 1.279 94 L HN 0.629 nan 8.230 nan 0.000 0.461 95 N N 2.663 120.830 118.700 -0.890 0.000 2.327 95 N HA 0.206 4.946 4.740 0.000 0.000 0.257 95 N C 1.002 176.213 175.510 -0.500 0.000 1.281 95 N CA -0.655 51.815 53.050 -0.967 0.000 0.942 95 N CB 0.831 39.125 38.487 -0.322 0.000 1.199 95 N HN 0.320 nan 8.380 nan 0.000 0.532 96 I N -0.925 119.520 120.570 -0.209 0.000 2.264 96 I HA -0.216 3.955 4.170 0.000 0.000 0.248 96 I C 2.319 178.391 176.117 -0.074 0.000 1.111 96 I CA 1.723 62.980 61.300 -0.072 0.000 1.382 96 I CB -0.880 37.153 38.000 0.056 0.000 1.060 96 I HN 0.854 nan 8.210 nan 0.000 0.418 97 G N 0.778 109.537 108.800 -0.068 0.000 2.440 97 G HA2 -0.223 3.737 3.960 0.000 0.000 0.218 97 G HA3 -0.223 3.737 3.960 0.000 0.000 0.218 97 G C 1.771 176.625 174.900 -0.077 0.000 1.154 97 G CA 0.556 45.624 45.100 -0.054 0.000 0.767 97 G HN 0.189 nan 8.290 nan 0.000 0.552 98 K N -0.015 120.312 120.400 -0.123 0.000 2.155 98 K HA 0.161 4.481 4.320 0.000 0.000 0.203 98 K C 2.526 179.055 176.600 -0.120 0.000 1.052 98 K CA 0.383 56.596 56.287 -0.124 0.000 0.948 98 K CB -0.263 32.139 32.500 -0.164 0.000 0.728 98 K HN 0.350 nan 8.250 nan 0.000 0.448 99 L N 0.485 121.621 121.223 -0.145 0.000 2.131 99 L HA -0.090 4.250 4.340 0.000 0.000 0.206 99 L C 2.016 178.849 176.870 -0.061 0.000 1.087 99 L CA 1.016 55.789 54.840 -0.112 0.000 0.767 99 L CB -0.223 41.757 42.059 -0.132 0.000 0.917 99 L HN 0.142 nan 8.230 nan 0.000 0.441 100 E N -0.238 119.931 120.200 -0.051 0.000 2.274 100 E HA -0.126 4.224 4.350 0.000 0.000 0.194 100 E C 0.925 177.507 176.600 -0.029 0.000 0.996 100 E CA 0.151 56.533 56.400 -0.029 0.000 0.840 100 E CB 0.208 29.896 29.700 -0.020 0.000 0.772 100 E HN 0.402 nan 8.360 nan 0.000 0.491 104 G N 0.694 109.483 108.800 -0.018 0.000 2.576 104 G HA2 0.163 4.123 3.960 0.000 0.000 0.686 104 G HA3 0.163 4.123 3.960 0.000 0.000 0.686 104 G C 0.078 174.970 174.900 -0.013 0.000 1.242 104 G CA 0.076 45.165 45.100 -0.018 0.000 0.819 104 G HN 0.753 nan 8.290 nan 0.000 0.655 105 S N 0.277 115.971 115.700 -0.011 0.000 2.447 105 S HA -0.075 4.395 4.470 0.000 0.000 0.233 105 S C 2.163 176.762 174.600 -0.002 0.000 1.006 105 S CA 1.669 59.866 58.200 -0.005 0.000 0.957 105 S CB -0.072 63.125 63.200 -0.005 0.000 0.773 105 S HN 0.881 nan 8.310 nan 0.000 0.507 106 E N 1.802 121.999 120.200 -0.006 0.000 2.347 106 E HA -0.031 4.319 4.350 0.000 0.000 0.196 106 E C -0.095 176.504 176.600 -0.003 0.000 1.008 106 E CA 0.403 56.800 56.400 -0.006 0.000 0.852 106 E CB -0.384 29.309 29.700 -0.012 0.000 0.783 106 E HN 0.356 nan 8.360 nan 0.000 0.505 107 N N 1.416 120.114 118.700 -0.003 0.000 2.530 107 N HA 0.036 4.777 4.740 0.000 0.000 0.277 107 N C -0.733 174.784 175.510 0.011 0.000 1.168 107 N CA -0.189 52.861 53.050 0.001 0.000 0.979 107 N CB 1.216 39.702 38.487 -0.002 0.000 1.141 107 N HN -0.104 nan 8.380 nan 0.000 0.459 108 K N 1.967 122.375 120.400 0.013 0.000 2.315 108 K HA 0.342 4.662 4.320 0.000 0.000 0.291 108 K C 0.167 176.788 176.600 0.035 0.000 1.074 108 K CA -0.193 56.109 56.287 0.026 0.000 0.936 108 K CB -0.792 31.720 32.500 0.020 0.000 1.049 108 K HN 0.390 nan 8.250 nan 0.000 0.471 109 I N 1.553 122.154 120.570 0.052 0.000 2.465 109 I HA 0.483 4.653 4.170 0.000 0.000 0.291 109 I C -0.462 175.724 176.117 0.115 0.000 1.014 109 I CA -1.209 60.131 61.300 0.068 0.000 1.093 109 I CB 2.130 40.159 38.000 0.049 0.000 1.267 109 I HN 0.297 nan 8.210 nan 0.000 0.431 110 V N 6.366 126.366 119.914 0.145 0.000 2.577 110 V HA 0.463 4.583 4.120 0.000 0.000 0.303 110 V C -1.860 174.407 176.094 0.288 0.000 1.042 110 V CA -0.304 62.127 62.300 0.217 0.000 0.872 110 V CB 1.923 33.861 31.823 0.192 0.000 0.998 110 V HN 0.777 nan 8.190 nan 0.000 0.423 111 W N 7.999 129.362 121.300 0.104 0.000 2.317 111 W HA 0.688 5.348 4.660 0.000 0.000 0.327 111 W C -0.736 175.838 176.519 0.093 0.000 1.036 111 W CA -0.735 56.657 57.345 0.079 0.000 1.419 111 W CB 0.839 30.335 29.460 0.060 0.000 1.253 111 W HN 0.521 nan 8.180 nan 0.000 0.392 115 N N -2.369 116.196 118.700 -0.224 0.000 2.357 115 N HA 0.420 5.160 4.740 0.000 0.000 0.284 115 N C 0.752 176.210 175.510 -0.087 0.000 1.236 115 N CA -0.071 52.888 53.050 -0.152 0.000 0.774 115 N CB 0.742 39.106 38.487 -0.204 0.000 1.534 115 N HN 0.480 nan 8.380 nan 0.000 0.478 116 T N -3.554 110.982 114.554 -0.031 0.000 2.803 116 T HA -0.043 4.307 4.350 0.000 0.000 0.269 116 T C -1.082 173.631 174.700 0.022 0.000 1.052 116 T CA 1.188 63.297 62.100 0.015 0.000 1.136 116 T CB -1.421 67.474 68.868 0.045 0.000 0.864 116 T HN 0.410 nan 8.240 nan 0.000 0.467 117 P HA -0.041 nan 4.420 nan 0.000 0.223 117 P C 1.804 179.113 177.300 0.016 0.000 1.140 117 P CA 0.921 64.025 63.100 0.007 0.000 0.783 117 P CB -0.782 30.892 31.700 -0.044 0.000 0.759 118 C N -3.308 116.008 119.300 0.026 0.000 2.437 118 C HA 0.052 4.512 4.460 0.000 0.000 0.283 118 C C 2.343 177.409 174.990 0.127 0.000 1.424 118 C CA -0.358 58.742 59.018 0.136 0.000 1.782 118 C CB -2.207 25.726 27.740 0.321 0.000 1.833 118 C HN 0.127 nan 8.230 nan 0.000 0.532 119 L N 2.757 124.028 121.223 0.081 0.000 2.083 119 L HA -0.019 4.321 4.340 0.000 0.000 0.209 119 L C 2.315 179.223 176.870 0.063 0.000 1.083 119 L CA 2.379 57.258 54.840 0.065 0.000 0.752 119 L CB -0.326 41.753 42.059 0.034 0.000 0.899 119 L HN 0.461 nan 8.230 nan 0.000 0.433 120 V N -2.798 117.151 119.914 0.057 0.000 3.331 120 V HA 0.532 4.652 4.120 0.000 0.000 0.332 120 V C 1.282 177.409 176.094 0.055 0.000 1.341 120 V CA 0.110 62.439 62.300 0.050 0.000 1.218 120 V CB -0.930 30.919 31.823 0.043 0.000 1.152 120 V HN 0.551 nan 8.190 nan 0.000 0.445 121 G N 1.023 109.868 108.800 0.075 0.000 2.176 121 G HA2 -0.289 3.671 3.960 0.000 0.000 0.252 121 G HA3 -0.289 3.671 3.960 0.000 0.000 0.252 121 G C 0.119 175.073 174.900 0.090 0.000 1.024 121 G CA 0.589 45.742 45.100 0.089 0.000 0.755 121 G HN 0.724 nan 8.290 nan 0.000 0.507 122 E N -0.091 120.152 120.200 0.073 0.000 3.575 122 E HA 0.479 4.829 4.350 0.000 0.000 0.201 122 E C 1.158 177.753 176.600 -0.010 0.000 0.999 122 E CA 0.387 56.813 56.400 0.044 0.000 1.315 122 E CB -0.136 29.581 29.700 0.029 0.000 1.146 122 E HN 0.643 nan 8.360 nan 0.000 0.453 123 G N -0.275 108.516 108.800 -0.016 0.000 2.599 123 G HA2 0.355 4.315 3.960 0.000 0.000 0.264 123 G HA3 0.355 4.315 3.960 0.000 0.000 0.264 123 G C -0.563 174.055 174.900 -0.471 0.000 1.200 123 G CA -0.377 44.538 45.100 -0.309 0.000 0.896 123 G HN 0.175 nan 8.290 nan 0.000 0.536 124 S N -0.665 114.590 115.700 -0.741 0.000 2.561 124 S HA 0.732 5.202 4.470 0.000 0.000 0.303 124 S C -1.267 172.915 174.600 -0.697 0.000 1.110 124 S CA -0.741 57.162 58.200 -0.496 0.000 1.034 124 S CB 0.297 63.360 63.200 -0.229 0.000 1.010 124 S HN 0.345 nan 8.310 nan 0.000 0.482 125 F N 4.931 124.878 119.950 -0.005 0.000 2.563 125 F HA 0.672 5.199 4.527 0.000 0.000 0.316 125 F C 0.101 175.889 175.800 -0.020 0.000 1.076 125 F CA -1.131 56.823 58.000 -0.077 0.000 0.921 125 F CB 1.757 40.649 39.000 -0.180 0.000 1.209 125 F HN 0.410 nan 8.300 nan 0.000 0.462 126 I N 1.309 121.939 120.570 0.100 0.000 2.647 126 I HA 0.672 4.842 4.170 0.000 0.000 0.295 126 I C -1.722 174.404 176.117 0.016 0.000 1.078 126 I CA -1.113 60.217 61.300 0.051 0.000 1.048 126 I CB 1.729 39.690 38.000 -0.066 0.000 1.239 126 I HN 0.795 nan 8.210 nan 0.000 0.421 127 Y N 3.951 124.177 120.300 -0.123 0.000 2.588 127 Y HA 0.815 5.365 4.550 0.000 0.000 0.343 127 Y C -0.829 175.031 175.900 -0.067 0.000 1.065 127 Y CA -1.066 56.954 58.100 -0.135 0.000 1.038 127 Y CB 1.532 39.928 38.460 -0.106 0.000 1.297 127 Y HN 0.993 nan 8.280 nan 0.000 0.467 128 C N 0.833 120.136 119.300 0.005 0.000 3.090 128 C HA 0.973 5.433 4.460 0.000 0.000 0.305 128 C C -0.717 174.394 174.990 0.200 0.000 1.292 128 C CA -0.306 58.709 59.018 -0.006 0.000 1.482 128 C CB 1.184 28.938 27.740 0.023 0.000 1.897 128 C HN 1.291 nan 8.230 nan 0.000 0.469 129 S N 0.961 116.755 115.700 0.156 0.000 2.595 129 S HA 0.746 5.217 4.470 0.000 0.000 0.281 129 S C -0.721 173.951 174.600 0.120 0.000 1.117 129 S CA -0.582 57.727 58.200 0.182 0.000 0.873 129 S CB 1.340 64.672 63.200 0.220 0.000 1.108 129 S HN 1.270 nan 8.310 nan 0.000 0.477 130 N N 0.747 119.510 118.700 0.106 0.000 2.322 130 N HA 0.332 5.072 4.740 0.000 0.000 0.270 130 N C 1.258 176.804 175.510 0.060 0.000 1.286 130 N CA -0.026 53.067 53.050 0.072 0.000 0.948 130 N CB -0.388 38.133 38.487 0.057 0.000 1.164 130 N HN 0.859 nan 8.380 nan 0.000 0.551 131 K N -0.381 120.046 120.400 0.044 0.000 2.103 131 K HA -0.121 4.199 4.320 0.000 0.000 0.207 131 K C 1.534 178.156 176.600 0.038 0.000 1.048 131 K CA 1.685 57.994 56.287 0.037 0.000 0.930 131 K CB -1.140 31.376 32.500 0.027 0.000 0.716 131 K HN 0.667 nan 8.250 nan 0.000 0.444 132 N N 0.262 118.984 118.700 0.037 0.000 2.457 132 N HA -0.009 4.731 4.740 0.000 0.000 0.180 132 N C -0.017 175.518 175.510 0.042 0.000 1.050 132 N CA 0.467 53.536 53.050 0.033 0.000 0.906 132 N CB 0.087 38.589 38.487 0.025 0.000 0.968 132 N HN 0.271 nan 8.380 nan 0.000 0.445 133 V N 3.446 123.395 119.914 0.058 0.000 2.427 133 V HA 0.050 4.171 4.120 0.000 0.000 0.268 133 V C 0.318 176.457 176.094 0.074 0.000 1.046 133 V CA -0.645 61.698 62.300 0.073 0.000 0.970 133 V CB 0.423 32.308 31.823 0.103 0.000 1.001 133 V HN 0.341 nan 8.190 nan 0.000 0.476 134 N N 4.136 122.877 118.700 0.068 0.000 2.643 134 N HA 0.484 5.224 4.740 0.000 0.000 0.305 134 N C 1.326 176.883 175.510 0.078 0.000 1.283 134 N CA -0.148 52.941 53.050 0.065 0.000 0.946 134 N CB 0.383 38.901 38.487 0.051 0.000 1.149 134 N HN 0.417 nan 8.380 nan 0.000 0.600 135 S N -1.087 114.654 115.700 0.067 0.000 2.382 135 S HA -0.155 4.315 4.470 0.000 0.000 0.228 135 S C 1.786 176.430 174.600 0.073 0.000 1.027 135 S CA 2.170 60.411 58.200 0.069 0.000 0.991 135 S CB -1.598 61.632 63.200 0.051 0.000 0.823 135 S HN 0.825 nan 8.310 nan 0.000 0.469 136 T N -1.096 113.502 114.554 0.075 0.000 2.904 136 T HA -0.054 4.296 4.350 0.000 0.000 0.267 136 T C 1.269 176.062 174.700 0.154 0.000 1.059 136 T CA 1.226 63.384 62.100 0.096 0.000 1.137 136 T CB -0.349 68.576 68.868 0.096 0.000 0.879 136 T HN 0.341 nan 8.240 nan 0.000 0.467 137 D N 1.674 122.149 120.400 0.124 0.000 2.117 137 D HA -0.003 4.637 4.640 0.000 0.000 0.198 137 D C 2.176 178.549 176.300 0.121 0.000 0.982 137 D CA 0.989 55.062 54.000 0.121 0.000 0.828 137 D CB -0.096 40.750 40.800 0.077 0.000 0.967 137 D HN 0.474 nan 8.370 nan 0.000 0.464 138 K N 0.841 121.309 120.400 0.113 0.000 2.148 138 K HA -0.096 4.224 4.320 0.000 0.000 0.204 138 K C 2.395 179.036 176.600 0.067 0.000 1.050 138 K CA 1.365 57.719 56.287 0.111 0.000 0.942 138 K CB -0.019 32.595 32.500 0.191 0.000 0.724 138 K HN 0.065 nan 8.250 nan 0.000 0.446 139 K N 0.694 121.133 120.400 0.064 0.000 2.057 139 K HA -0.177 4.143 4.320 0.000 0.000 0.207 139 K C 1.881 178.450 176.600 -0.052 0.000 1.049 139 K CA 1.556 57.841 56.287 -0.002 0.000 0.931 139 K CB -1.099 31.381 32.500 -0.032 0.000 0.714 139 K HN 0.162 nan 8.250 nan 0.000 0.440 140 Y N 0.683 120.957 120.300 -0.043 0.000 2.163 140 Y HA -0.139 4.411 4.550 0.000 0.000 0.288 140 Y C 2.610 178.442 175.900 -0.113 0.000 1.136 140 Y CA 1.379 59.436 58.100 -0.073 0.000 1.147 140 Y CB -0.324 38.098 38.460 -0.064 0.000 0.987 140 Y HN 0.005 nan 8.280 nan 0.000 0.509 141 V N 0.515 120.466 119.914 0.060 0.000 2.287 141 V HA -0.367 3.753 4.120 0.000 0.000 0.248 141 V C 2.263 178.336 176.094 -0.034 0.000 1.053 141 V CA 2.244 64.528 62.300 -0.028 0.000 1.027 141 V CB -0.713 30.977 31.823 -0.222 0.000 0.646 141 V HN 0.520 nan 8.190 nan 0.000 0.447 142 N N -0.128 118.522 118.700 -0.084 0.000 2.120 142 N HA -0.198 4.542 4.740 0.000 0.000 0.188 142 N C 1.523 177.009 175.510 -0.041 0.000 1.024 142 N CA 1.788 54.817 53.050 -0.035 0.000 0.852 142 N CB -0.080 38.413 38.487 0.011 0.000 1.003 142 N HN 0.481 nan 8.380 nan 0.000 0.424 143 D N 0.721 121.072 120.400 -0.081 0.000 2.183 143 D HA -0.019 4.622 4.640 0.000 0.000 0.203 143 D C 2.022 178.234 176.300 -0.147 0.000 0.969 143 D CA 0.385 54.319 54.000 -0.110 0.000 0.842 143 D CB -0.131 40.573 40.800 -0.161 0.000 0.957 143 D HN 0.353 nan 8.370 nan 0.000 0.484 144 I N -0.303 120.132 120.570 -0.224 0.000 2.226 144 I HA -0.242 3.928 4.170 0.000 0.000 0.245 144 I C 1.573 177.344 176.117 -0.578 0.000 1.100 144 I CA 0.983 62.023 61.300 -0.433 0.000 1.374 144 I CB -0.052 37.552 38.000 -0.659 0.000 1.057 144 I HN -0.082 nan 8.210 nan 0.000 0.413 145 F N -0.405 119.362 119.950 -0.306 0.000 2.656 145 F HA 0.080 4.607 4.527 0.000 0.000 0.291 145 F C 2.101 177.728 175.800 -0.288 0.000 1.122 145 F CA 0.247 57.901 58.000 -0.576 0.000 1.427 145 F CB -0.511 37.851 39.000 -1.063 0.000 1.125 145 F HN -0.013 nan 8.300 nan 0.000 0.583 146 N N 0.186 118.887 118.700 0.001 0.000 2.459 146 N HA -0.117 4.623 4.740 0.000 0.000 0.181 146 N C 1.995 177.530 175.510 0.041 0.000 1.046 146 N CA 1.300 54.378 53.050 0.046 0.000 0.904 146 N CB -0.251 38.244 38.487 0.015 0.000 0.964 146 N HN 0.289 nan 8.380 nan 0.000 0.444 147 S N -0.302 115.396 115.700 -0.003 0.000 2.428 147 S HA -0.074 4.396 4.470 0.000 0.000 0.230 147 S C 1.752 176.381 174.600 0.049 0.000 1.014 147 S CA 0.710 58.911 58.200 0.001 0.000 0.957 147 S CB -0.477 62.698 63.200 -0.042 0.000 0.784 147 S HN 0.439 nan 8.310 nan 0.000 0.499 148 C N -0.519 118.844 119.300 0.105 0.000 2.778 148 C HA 0.877 5.337 4.460 0.000 0.000 0.252 148 C C 0.910 176.106 174.990 0.344 0.000 1.693 148 C CA -0.597 58.532 59.018 0.185 0.000 1.724 148 C CB -0.624 27.225 27.740 0.182 0.000 3.153 148 C HN 0.842 nan 8.230 nan 0.000 0.493 149 G N 0.944 109.932 108.800 0.313 0.000 2.332 149 G HA2 0.316 4.276 3.960 0.000 0.000 0.265 149 G HA3 0.316 4.276 3.960 0.000 0.000 0.265 149 G C -1.832 173.245 174.900 0.295 0.000 1.329 149 G CA -0.558 44.748 45.100 0.345 0.000 0.949 149 G HN 0.418 nan 8.290 nan 0.000 0.476 150 I N 0.826 121.567 120.570 0.285 0.000 2.466 150 I HA 0.619 4.790 4.170 0.000 0.000 0.289 150 I C -0.531 175.719 176.117 0.221 0.000 1.026 150 I CA -0.725 60.668 61.300 0.156 0.000 1.078 150 I CB 2.058 40.087 38.000 0.048 0.000 1.249 150 I HN 0.582 nan 8.210 nan 0.000 0.429 151 I N 5.435 126.050 120.570 0.074 0.000 2.474 151 I HA 0.457 4.627 4.170 0.000 0.000 0.294 151 I C -1.005 175.020 176.117 -0.154 0.000 1.005 151 I CA -0.248 61.116 61.300 0.107 0.000 1.113 151 I CB 1.178 39.258 38.000 0.133 0.000 1.289 151 I HN 0.549 nan 8.210 nan 0.000 0.436 152 H N 5.824 125.005 119.070 0.185 0.000 2.600 152 H HA 0.308 4.865 4.556 0.000 0.000 0.357 152 H C -1.189 174.130 175.328 -0.014 0.000 1.106 152 H CA -0.673 55.427 56.048 0.087 0.000 1.193 152 H CB 2.102 31.875 29.762 0.019 0.000 1.594 152 H HN 0.572 nan 8.280 nan 0.000 0.526 153 E N 3.898 124.062 120.200 -0.060 0.000 2.167 153 E HA 0.319 4.669 4.350 0.000 0.000 0.284 153 E C -0.411 176.037 176.600 -0.253 0.000 1.016 153 E CA -0.440 55.654 56.400 -0.510 0.000 0.817 153 E CB 0.518 29.839 29.700 -0.631 0.000 1.080 153 E HN 0.518 nan 8.360 nan 0.000 0.397 154 I N 0.384 120.796 120.570 -0.263 0.000 3.206 154 I HA 0.511 4.682 4.170 0.000 0.000 0.313 154 I C -0.448 175.583 176.117 -0.143 0.000 1.103 154 I CA -1.345 59.861 61.300 -0.157 0.000 0.985 154 I CB 1.513 39.437 38.000 -0.127 0.000 1.240 154 I HN 0.163 nan 8.210 nan 0.000 0.464 155 K N 1.236 121.582 120.400 -0.091 0.000 2.380 155 K HA 0.031 4.351 4.320 0.000 0.000 0.267 155 K C 0.736 177.314 176.600 -0.038 0.000 0.990 155 K CA 0.047 56.303 56.287 -0.053 0.000 0.946 155 K CB 0.745 33.226 32.500 -0.033 0.000 0.937 155 K HN 0.694 nan 8.250 nan 0.000 0.491 156 E N 2.412 122.621 120.200 0.015 0.000 2.106 156 E HA -0.224 4.126 4.350 0.000 0.000 0.192 156 E C 1.445 178.101 176.600 0.093 0.000 0.984 156 E CA 1.419 57.872 56.400 0.089 0.000 0.806 156 E CB 0.188 29.973 29.700 0.142 0.000 0.750 156 E HN 0.521 nan 8.360 nan 0.000 0.458 157 K N 0.248 120.681 120.400 0.055 0.000 2.209 157 K HA -0.091 4.229 4.320 0.000 0.000 0.204 157 K C 0.376 176.989 176.600 0.022 0.000 1.048 157 K CA 1.041 57.356 56.287 0.047 0.000 0.940 157 K CB 0.008 32.524 32.500 0.027 0.000 0.729 157 K HN -0.025 nan 8.250 nan 0.000 0.451 161 I N 2.580 123.139 120.570 -0.019 0.000 2.353 161 I HA 0.034 4.204 4.170 0.000 0.000 0.248 161 I C 2.219 178.308 176.117 -0.047 0.000 1.119 161 I CA 1.837 63.120 61.300 -0.028 0.000 1.417 161 I CB -0.186 37.795 38.000 -0.031 0.000 1.078 161 I HN 0.058 nan 8.210 nan 0.000 0.421 162 A N -0.644 122.130 122.820 -0.077 0.000 1.933 162 A HA -0.175 4.145 4.320 0.000 0.000 0.218 162 A C 2.307 179.832 177.584 -0.098 0.000 1.175 162 A CA 2.301 54.279 52.037 -0.098 0.000 0.628 162 A CB -1.357 17.563 19.000 -0.132 0.000 0.814 162 A HN 0.469 nan 8.150 nan 0.000 0.444 163 T N 0.366 114.859 114.554 -0.103 0.000 2.708 163 T HA -0.023 4.327 4.350 0.000 0.000 0.266 163 T C 2.224 176.903 174.700 -0.035 0.000 1.037 163 T CA 1.559 63.613 62.100 -0.077 0.000 1.146 163 T CB -0.469 68.374 68.868 -0.041 0.000 0.865 163 T HN 0.593 nan 8.240 nan 0.000 0.435 164 A N 0.453 123.273 122.820 -0.001 0.000 2.024 164 A HA 0.000 4.321 4.320 0.000 0.000 0.220 164 A C 2.171 179.818 177.584 0.105 0.000 1.164 164 A CA 1.206 53.277 52.037 0.057 0.000 0.643 164 A CB -0.610 18.420 19.000 0.050 0.000 0.806 164 A HN 0.551 nan 8.150 nan 0.000 0.451 165 I N -2.434 118.155 120.570 0.032 0.000 2.681 165 I HA -0.043 4.127 4.170 0.000 0.000 0.247 165 I C 2.689 178.780 176.117 -0.043 0.000 1.091 165 I CA 1.107 62.427 61.300 0.033 0.000 1.442 165 I CB -0.214 37.777 38.000 -0.015 0.000 1.219 165 I HN 0.321 nan 8.210 nan 0.000 0.451 166 S N 0.506 116.159 115.700 -0.080 0.000 2.377 166 S HA -0.019 4.452 4.470 0.000 0.000 0.223 166 S C 1.972 176.480 174.600 -0.153 0.000 1.030 166 S CA 1.385 59.513 58.200 -0.120 0.000 0.970 166 S CB -0.424 62.707 63.200 -0.114 0.000 0.830 166 S HN 0.488 nan 8.310 nan 0.000 0.473 167 G N 0.010 108.731 108.800 -0.132 0.000 2.404 167 G HA2 -0.129 3.832 3.960 0.000 0.000 0.213 167 G HA3 -0.129 3.832 3.960 0.000 0.000 0.213 167 G C 1.545 176.346 174.900 -0.165 0.000 1.189 167 G CA 1.066 46.090 45.100 -0.126 0.000 0.796 167 G HN 0.630 nan 8.290 nan 0.000 0.532 168 C N 1.039 120.220 119.300 -0.197 0.000 2.533 168 C HA 0.283 4.743 4.460 0.000 0.000 0.272 168 C C 3.085 177.622 174.990 -0.756 0.000 1.371 168 C CA -0.300 58.499 59.018 -0.365 0.000 1.758 168 C CB -0.750 26.841 27.740 -0.248 0.000 1.972 168 C HN 0.484 nan 8.230 nan 0.000 0.522 169 G N 2.836 111.318 108.800 -0.530 0.000 2.574 169 G HA2 -0.259 3.702 3.960 0.000 0.000 0.220 169 G HA3 -0.259 3.702 3.960 0.000 0.000 0.220 169 G C -0.428 174.166 174.900 -0.510 0.000 1.173 169 G CA 1.447 46.270 45.100 -0.461 0.000 0.772 169 G HN 0.382 nan 8.290 nan 0.000 0.585 170 P HA -0.121 nan 4.420 nan 0.000 0.217 170 P C 2.155 179.012 177.300 -0.738 0.000 1.151 170 P CA 2.087 64.785 63.100 -0.669 0.000 0.849 170 P CB -0.218 31.161 31.700 -0.536 0.000 0.787 171 A N -1.457 121.095 122.820 -0.447 0.000 1.933 171 A HA -0.215 4.105 4.320 0.000 0.000 0.218 171 A C 2.052 179.596 177.584 -0.067 0.000 1.175 171 A CA 1.430 53.364 52.037 -0.172 0.000 0.628 171 A CB -1.856 17.028 19.000 -0.192 0.000 0.814 171 A HN 0.258 nan 8.150 nan 0.000 0.444 172 Y N -0.571 119.691 120.300 -0.063 0.000 2.242 172 Y HA -0.117 4.433 4.550 0.000 0.000 0.291 172 Y C 2.428 178.327 175.900 -0.001 0.000 1.137 172 Y CA 0.645 58.720 58.100 -0.041 0.000 1.181 172 Y CB -0.356 38.043 38.460 -0.102 0.000 0.989 172 Y HN 0.115 nan 8.280 nan 0.000 0.527 173 V N -1.057 118.868 119.914 0.019 0.000 2.379 173 V HA -0.267 3.853 4.120 0.000 0.000 0.245 173 V C 1.787 177.964 176.094 0.138 0.000 1.044 173 V CA 1.409 63.728 62.300 0.031 0.000 1.036 173 V CB -0.880 30.859 31.823 -0.139 0.000 0.664 173 V HN 0.312 nan 8.190 nan 0.000 0.453 174 Y N -0.180 120.180 120.300 0.101 0.000 2.181 174 Y HA -0.175 4.375 4.550 0.000 0.000 0.288 174 Y C 2.236 178.198 175.900 0.104 0.000 1.146 174 Y CA 1.054 59.201 58.100 0.078 0.000 1.164 174 Y CB -0.945 37.532 38.460 0.029 0.000 0.982 174 Y HN 0.187 nan 8.280 nan 0.000 0.515 175 L N -1.089 120.304 121.223 0.282 0.000 2.141 175 L HA -0.172 4.169 4.340 0.000 0.000 0.209 175 L C 2.181 179.197 176.870 0.243 0.000 1.094 175 L CA 1.343 56.316 54.840 0.222 0.000 0.763 175 L CB -0.993 41.188 42.059 0.204 0.000 0.908 175 L HN 0.149 nan 8.230 nan 0.000 0.437 176 F N 0.087 120.112 119.950 0.125 0.000 2.075 176 F HA -0.222 4.305 4.527 0.000 0.000 0.297 176 F C 2.240 178.101 175.800 0.103 0.000 1.113 176 F CA 1.898 59.972 58.000 0.124 0.000 1.218 176 F CB -0.348 38.728 39.000 0.127 0.000 0.984 176 F HN 0.049 nan 8.300 nan 0.000 0.472 177 I N 0.189 120.851 120.570 0.154 0.000 2.163 177 I HA -0.321 3.849 4.170 0.000 0.000 0.243 177 I C 2.519 178.638 176.117 0.002 0.000 1.085 177 I CA 1.917 63.244 61.300 0.046 0.000 1.347 177 I CB -0.696 37.393 38.000 0.149 0.000 1.044 177 I HN 0.252 nan 8.210 nan 0.000 0.408 178 E N 0.856 121.091 120.200 0.059 0.000 2.070 178 E HA -0.235 4.115 4.350 0.000 0.000 0.197 178 E C 2.216 178.814 176.600 -0.002 0.000 1.004 178 E CA 1.940 58.361 56.400 0.035 0.000 0.805 178 E CB 0.078 29.819 29.700 0.067 0.000 0.744 178 E HN 0.431 nan 8.360 nan 0.000 0.451 179 S N 0.475 116.167 115.700 -0.014 0.000 2.387 179 S HA -0.070 4.401 4.470 0.000 0.000 0.226 179 S C 1.982 176.522 174.600 -0.099 0.000 1.026 179 S CA 0.696 58.875 58.200 -0.036 0.000 0.972 179 S CB -0.144 63.056 63.200 -0.001 0.000 0.814 179 S HN 0.239 nan 8.310 nan 0.000 0.477 180 L N 1.010 122.119 121.223 -0.190 0.000 2.056 180 L HA -0.050 4.290 4.340 0.000 0.000 0.207 180 L C 2.191 178.995 176.870 -0.110 0.000 1.078 180 L CA 1.066 55.784 54.840 -0.203 0.000 0.749 180 L CB -0.546 41.325 42.059 -0.315 0.000 0.901 180 L HN 0.275 nan 8.230 nan 0.000 0.433 181 I N -0.221 120.302 120.570 -0.079 0.000 2.179 181 I HA -0.302 3.868 4.170 0.000 0.000 0.242 181 I C 2.084 178.180 176.117 -0.036 0.000 1.088 181 I CA 1.242 62.515 61.300 -0.045 0.000 1.357 181 I CB -0.407 37.577 38.000 -0.026 0.000 1.051 181 I HN 0.258 nan 8.210 nan 0.000 0.409 182 D N 1.034 121.415 120.400 -0.032 0.000 2.149 182 D HA -0.164 4.476 4.640 0.000 0.000 0.198 182 D C 2.226 178.511 176.300 -0.025 0.000 0.990 182 D CA 1.564 55.551 54.000 -0.022 0.000 0.839 182 D CB -0.179 40.613 40.800 -0.013 0.000 0.948 182 D HN 0.369 nan 8.370 nan 0.000 0.460 183 A N 0.572 123.370 122.820 -0.037 0.000 1.898 183 A HA 0.009 4.330 4.320 0.000 0.000 0.216 183 A C 2.375 179.940 177.584 -0.032 0.000 1.181 183 A CA 1.986 54.002 52.037 -0.036 0.000 0.620 183 A CB -1.004 17.965 19.000 -0.053 0.000 0.819 183 A HN 0.303 nan 8.150 nan 0.000 0.442 184 G N -0.479 108.299 108.800 -0.037 0.000 2.421 184 G HA2 -0.106 3.854 3.960 0.000 0.000 0.216 184 G HA3 -0.106 3.854 3.960 0.000 0.000 0.216 184 G C 1.509 176.397 174.900 -0.021 0.000 1.171 184 G CA 1.256 46.339 45.100 -0.029 0.000 0.775 184 G HN 0.309 nan 8.290 nan 0.000 0.543 185 V N 0.941 120.844 119.914 -0.019 0.000 2.343 185 V HA -0.176 3.944 4.120 0.000 0.000 0.247 185 V C 2.660 178.747 176.094 -0.012 0.000 1.051 185 V CA 2.254 64.545 62.300 -0.014 0.000 1.036 185 V CB -0.463 31.352 31.823 -0.013 0.000 0.654 185 V HN 0.433 nan 8.190 nan 0.000 0.451 186 K N 0.331 120.724 120.400 -0.012 0.000 2.103 186 K HA -0.184 4.136 4.320 0.000 0.000 0.207 186 K C 1.308 177.903 176.600 -0.009 0.000 1.048 186 K CA 1.674 57.956 56.287 -0.009 0.000 0.930 186 K CB -0.106 32.388 32.500 -0.009 0.000 0.716 186 K HN 0.474 nan 8.250 nan 0.000 0.444 187 N N -0.806 117.888 118.700 -0.011 0.000 2.279 187 N HA 0.076 4.816 4.740 0.000 0.000 0.226 187 N C 0.366 175.871 175.510 -0.009 0.000 1.126 187 N CA 0.791 53.835 53.050 -0.010 0.000 0.846 187 N CB 1.522 40.002 38.487 -0.012 0.000 1.050 187 N HN 0.471 nan 8.380 nan 0.000 0.502 188 G N 0.263 109.058 108.800 -0.009 0.000 2.284 188 G HA2 -0.195 3.765 3.960 0.000 0.000 0.201 188 G HA3 -0.195 3.765 3.960 0.000 0.000 0.201 188 G C -0.002 174.893 174.900 -0.008 0.000 0.998 188 G CA -0.521 44.574 45.100 -0.008 0.000 0.651 188 G HN 0.202 nan 8.290 nan 0.000 0.489 189 L N 2.467 123.684 121.223 -0.010 0.000 2.417 189 L HA 0.527 4.867 4.340 0.000 0.000 0.268 189 L C 1.508 178.372 176.870 -0.010 0.000 1.158 189 L CA 0.048 54.882 54.840 -0.011 0.000 0.819 189 L CB 1.266 43.317 42.059 -0.013 0.000 1.112 189 L HN 0.468 nan 8.230 nan 0.000 0.458 190 S N 1.853 117.548 115.700 -0.009 0.000 2.585 190 S HA 0.136 4.606 4.470 0.000 0.000 0.273 190 S C 0.957 175.551 174.600 -0.010 0.000 1.339 190 S CA -0.539 57.656 58.200 -0.008 0.000 1.028 190 S CB 1.282 64.478 63.200 -0.007 0.000 0.906 190 S HN 0.712 nan 8.310 nan 0.000 0.528 191 R N 0.984 121.478 120.500 -0.009 0.000 2.096 191 R HA -0.138 4.202 4.340 0.000 0.000 0.235 191 R C 2.249 178.544 176.300 -0.009 0.000 1.127 191 R CA 1.877 57.970 56.100 -0.010 0.000 0.968 191 R CB -0.360 29.934 30.300 -0.010 0.000 0.861 191 R HN 0.942 nan 8.270 nan 0.000 0.440 192 E N -0.046 120.149 120.200 -0.008 0.000 2.072 192 E HA -0.206 4.145 4.350 0.000 0.000 0.191 192 E C 1.891 178.488 176.600 -0.005 0.000 0.985 192 E CA 1.125 57.522 56.400 -0.006 0.000 0.801 192 E CB -0.013 29.684 29.700 -0.005 0.000 0.750 192 E HN 0.272 nan 8.360 nan 0.000 0.452 193 L N 0.530 121.749 121.223 -0.006 0.000 2.072 193 L HA -0.092 4.248 4.340 0.000 0.000 0.205 193 L C 2.218 179.084 176.870 -0.008 0.000 1.079 193 L CA 1.704 56.540 54.840 -0.006 0.000 0.752 193 L CB -0.491 41.564 42.059 -0.006 0.000 0.906 193 L HN -0.025 nan 8.230 nan 0.000 0.436 194 S N -0.179 115.514 115.700 -0.011 0.000 2.365 194 S HA -0.281 4.189 4.470 0.000 0.000 0.225 194 S C 1.975 176.566 174.600 -0.015 0.000 1.039 194 S CA 1.847 60.037 58.200 -0.017 0.000 1.033 194 S CB -0.425 62.762 63.200 -0.021 0.000 0.887 194 S HN 0.469 nan 8.310 nan 0.000 0.447 195 K N 1.265 121.659 120.400 -0.010 0.000 2.026 195 K HA -0.121 4.199 4.320 0.000 0.000 0.208 195 K C 1.835 178.437 176.600 0.003 0.000 1.048 195 K CA 1.400 57.685 56.287 -0.002 0.000 0.929 195 K CB -0.160 32.340 32.500 -0.000 0.000 0.713 195 K HN 0.176 nan 8.250 nan 0.000 0.439 196 N N 1.032 119.734 118.700 0.002 0.000 2.069 196 N HA -0.181 4.559 4.740 0.000 0.000 0.191 196 N C 1.907 177.421 175.510 0.006 0.000 1.031 196 N CA 1.276 54.329 53.050 0.006 0.000 0.852 196 N CB -0.325 38.164 38.487 0.003 0.000 1.018 196 N HN 0.203 nan 8.380 nan 0.000 0.423 197 L N 0.305 121.528 121.223 0.000 0.000 2.056 197 L HA -0.096 4.244 4.340 0.000 0.000 0.207 197 L C 2.301 179.172 176.870 0.000 0.000 1.078 197 L CA 0.628 55.467 54.840 -0.001 0.000 0.749 197 L CB -0.404 41.651 42.059 -0.008 0.000 0.901 197 L HN -0.034 nan 8.230 nan 0.000 0.433 198 V N 0.177 120.087 119.914 -0.006 0.000 2.261 198 V HA -0.292 3.829 4.120 0.000 0.000 0.246 198 V C 2.376 178.485 176.094 0.024 0.000 1.047 198 V CA 1.745 64.041 62.300 -0.008 0.000 1.015 198 V CB -0.357 31.448 31.823 -0.029 0.000 0.642 198 V HN 0.336 nan 8.190 nan 0.000 0.446 199 L N -0.456 120.785 121.223 0.030 0.000 2.083 199 L HA -0.212 4.128 4.340 0.000 0.000 0.209 199 L C 2.600 179.496 176.870 0.043 0.000 1.083 199 L CA 1.640 56.508 54.840 0.046 0.000 0.752 199 L CB -0.539 41.545 42.059 0.043 0.000 0.899 199 L HN 0.370 nan 8.230 nan 0.000 0.433 200 Q N -0.108 119.711 119.800 0.031 0.000 2.083 200 Q HA -0.138 4.202 4.340 0.000 0.000 0.198 200 Q C 2.071 178.090 176.000 0.031 0.000 0.969 200 Q CA 2.150 57.969 55.803 0.027 0.000 0.838 200 Q CB -0.268 28.482 28.738 0.019 0.000 0.900 200 Q HN 0.316 nan 8.270 nan 0.000 0.436 201 T N 0.826 115.399 114.554 0.031 0.000 2.720 201 T HA -0.121 4.229 4.350 0.000 0.000 0.268 201 T C 1.700 176.433 174.700 0.056 0.000 1.037 201 T CA 1.621 63.743 62.100 0.036 0.000 1.144 201 T CB -0.244 68.640 68.868 0.027 0.000 0.864 201 T HN 0.285 nan 8.240 nan 0.000 0.444 202 I N 0.555 121.169 120.570 0.074 0.000 2.286 202 I HA -0.102 4.068 4.170 0.000 0.000 0.245 202 I C 2.623 178.781 176.117 0.067 0.000 1.104 202 I CA 1.091 62.450 61.300 0.098 0.000 1.397 202 I CB -0.316 37.766 38.000 0.137 0.000 1.072 202 I HN 0.159 nan 8.210 nan 0.000 0.417 203 K N 1.280 121.713 120.400 0.054 0.000 2.057 203 K HA -0.161 4.159 4.320 0.000 0.000 0.207 203 K C 2.116 178.736 176.600 0.034 0.000 1.049 203 K CA 1.670 57.981 56.287 0.041 0.000 0.931 203 K CB -0.327 32.194 32.500 0.036 0.000 0.714 203 K HN 0.386 nan 8.250 nan 0.000 0.440 204 G N -0.204 108.616 108.800 0.033 0.000 2.408 204 G HA2 -0.176 3.784 3.960 0.000 0.000 0.217 204 G HA3 -0.176 3.784 3.960 0.000 0.000 0.217 204 G C 1.435 176.352 174.900 0.029 0.000 1.150 204 G CA 0.814 45.931 45.100 0.028 0.000 0.776 204 G HN 0.295 nan 8.290 nan 0.000 0.542 205 S N 0.152 115.874 115.700 0.037 0.000 2.368 205 S HA -0.090 4.380 4.470 0.000 0.000 0.224 205 S C 2.483 177.100 174.600 0.029 0.000 1.029 205 S CA 1.067 59.289 58.200 0.037 0.000 0.988 205 S CB -0.258 62.974 63.200 0.053 0.000 0.838 205 S HN 0.166 nan 8.310 nan 0.000 0.462 206 V N 1.422 121.354 119.914 0.030 0.000 2.343 206 V HA -0.098 4.022 4.120 0.000 0.000 0.247 206 V C 1.463 177.568 176.094 0.018 0.000 1.051 206 V CA 1.311 63.624 62.300 0.021 0.000 1.036 206 V CB -0.519 31.317 31.823 0.021 0.000 0.654 206 V HN 0.353 nan 8.190 nan 0.000 0.451 210 K N 1.289 121.695 120.400 0.010 0.000 2.366 210 K HA 0.076 4.396 4.320 0.000 0.000 0.198 210 K C 1.643 178.250 176.600 0.012 0.000 1.044 210 K CA 1.335 57.629 56.287 0.011 0.000 0.973 210 K CB 0.046 32.555 32.500 0.015 0.000 0.767 210 K HN 0.410 nan 8.250 nan 0.000 0.475 211 K N 0.900 121.307 120.400 0.012 0.000 2.244 211 K HA 0.087 4.407 4.320 0.000 0.000 0.200 211 K C 0.693 177.299 176.600 0.010 0.000 1.052 211 K CA 0.042 56.336 56.287 0.011 0.000 0.980 211 K CB 0.568 33.075 32.500 0.012 0.000 0.838 211 K HN 0.048 nan 8.250 nan 0.000 0.481 212 S N 1.943 117.649 115.700 0.009 0.000 2.564 212 S HA -0.026 4.445 4.470 0.000 0.000 0.278 212 S C 0.707 175.311 174.600 0.007 0.000 1.333 212 S CA -0.539 57.666 58.200 0.008 0.000 1.048 212 S CB 0.757 63.962 63.200 0.008 0.000 0.900 212 S HN 0.292 nan 8.310 nan 0.000 0.505 213 D N 2.985 123.389 120.400 0.006 0.000 2.323 213 D HA -0.054 4.586 4.640 0.000 0.000 0.209 213 D C 0.200 176.502 176.300 0.004 0.000 0.973 213 D CA 0.463 54.466 54.000 0.005 0.000 0.874 213 D CB -0.189 40.614 40.800 0.005 0.000 0.930 213 D HN 0.630 nan 8.370 nan 0.000 0.521 214 Q N 1.893 121.696 119.800 0.005 0.000 2.373 214 Q HA 0.266 4.607 4.340 0.000 0.000 0.255 214 Q C -2.044 173.958 176.000 0.004 0.000 0.980 214 Q CA -1.577 54.229 55.803 0.005 0.000 0.882 214 Q CB 0.594 29.336 28.738 0.006 0.000 1.249 214 Q HN 0.192 nan 8.270 nan 0.000 0.438 215 P HA -0.081 nan 4.420 nan 0.000 0.273 215 P C 0.536 177.839 177.300 0.005 0.000 1.250 215 P CA -0.136 62.965 63.100 0.003 0.000 0.793 215 P CB 0.744 32.446 31.700 0.002 0.000 1.011 216 V N 1.118 121.035 119.914 0.004 0.000 2.490 216 V HA -0.270 3.850 4.120 0.000 0.000 0.250 216 V C 2.272 178.373 176.094 0.011 0.000 1.061 216 V CA 2.150 64.454 62.300 0.007 0.000 1.064 216 V CB -0.978 30.847 31.823 0.003 0.000 0.670 216 V HN 0.458 nan 8.190 nan 0.000 0.461 217 Q N -0.595 119.212 119.800 0.011 0.000 2.172 217 Q HA -0.177 4.163 4.340 0.000 0.000 0.200 217 Q C 2.195 178.203 176.000 0.014 0.000 0.964 217 Q CA 1.757 57.569 55.803 0.015 0.000 0.855 217 Q CB -0.275 28.471 28.738 0.014 0.000 0.918 217 Q HN 0.717 nan 8.270 nan 0.000 0.444 218 Q N 0.235 120.041 119.800 0.011 0.000 2.123 218 Q HA -0.077 4.263 4.340 0.000 0.000 0.199 218 Q C 1.814 177.821 176.000 0.010 0.000 0.966 218 Q CA 0.780 56.589 55.803 0.010 0.000 0.845 218 Q CB 0.062 28.805 28.738 0.007 0.000 0.907 218 Q HN 0.399 nan 8.270 nan 0.000 0.439 219 L N 0.595 121.824 121.223 0.011 0.000 2.131 219 L HA -0.187 4.153 4.340 0.000 0.000 0.210 219 L C 2.559 179.437 176.870 0.014 0.000 1.092 219 L CA 1.200 56.047 54.840 0.012 0.000 0.759 219 L CB -0.357 41.710 42.059 0.013 0.000 0.903 219 L HN 0.165 nan 8.230 nan 0.000 0.435 220 K N -0.028 120.381 120.400 0.016 0.000 2.155 220 K HA -0.160 4.160 4.320 0.000 0.000 0.203 220 K C 1.470 178.079 176.600 0.015 0.000 1.052 220 K CA 1.305 57.602 56.287 0.017 0.000 0.948 220 K CB 0.115 32.628 32.500 0.021 0.000 0.728 220 K HN 0.205 nan 8.250 nan 0.000 0.448 221 D N 0.818 121.227 120.400 0.014 0.000 2.183 221 D HA -0.103 4.538 4.640 0.000 0.000 0.203 221 D C 1.439 177.745 176.300 0.009 0.000 0.969 221 D CA 0.738 54.745 54.000 0.012 0.000 0.842 221 D CB -0.222 40.585 40.800 0.011 0.000 0.957 221 D HN 0.214 nan 8.370 nan 0.000 0.484 222 N N 0.634 119.339 118.700 0.009 0.000 2.289 222 N HA -0.100 4.640 4.740 0.000 0.000 0.184 222 N C 1.836 177.350 175.510 0.007 0.000 1.016 222 N CA 0.246 53.301 53.050 0.007 0.000 0.872 222 N CB -0.051 38.441 38.487 0.008 0.000 0.973 222 N HN 0.340 nan 8.380 nan 0.000 0.433 223 I N 0.259 120.834 120.570 0.008 0.000 3.226 223 I HA 0.009 4.179 4.170 0.000 0.000 0.277 223 I C -0.420 175.700 176.117 0.005 0.000 1.243 223 I CA 0.298 61.602 61.300 0.007 0.000 1.459 223 I CB 0.378 38.384 38.000 0.009 0.000 1.093 223 I HN -0.276 nan 8.210 nan 0.000 0.453 224 V N 2.970 122.887 119.914 0.006 0.000 2.352 224 V HA 0.145 4.265 4.120 0.000 0.000 0.253 224 V C 0.447 176.541 176.094 0.000 0.000 1.083 224 V CA -0.183 62.119 62.300 0.004 0.000 0.993 224 V CB 0.010 31.837 31.823 0.007 0.000 1.111 224 V HN 0.236 nan 8.190 nan 0.000 0.490 225 S N 7.438 123.137 115.700 -0.002 0.000 2.528 225 S HA 0.276 4.747 4.470 0.000 0.000 0.277 225 S C -2.137 172.457 174.600 -0.009 0.000 1.297 225 S CA -0.722 57.474 58.200 -0.005 0.000 1.052 225 S CB 0.629 63.825 63.200 -0.005 0.000 0.917 225 S HN 0.559 nan 8.310 nan 0.000 0.492 226 P HA 0.123 nan 4.420 nan 0.000 0.260 226 P C 0.918 178.207 177.300 -0.019 0.000 1.185 226 P CA 0.907 63.998 63.100 -0.014 0.000 0.763 226 P CB -0.023 31.670 31.700 -0.012 0.000 0.776 227 G N 2.375 111.158 108.800 -0.027 0.000 2.155 227 G HA2 -0.182 3.778 3.960 0.000 0.000 0.257 227 G HA3 -0.182 3.778 3.960 0.000 0.000 0.257 227 G C 0.652 175.536 174.900 -0.027 0.000 0.983 227 G CA -0.001 45.080 45.100 -0.032 0.000 0.676 227 G HN 0.860 nan 8.290 nan 0.000 0.528 228 G N -0.890 107.896 108.800 -0.022 0.000 2.543 228 G HA2 0.633 4.594 3.960 0.000 0.000 0.267 228 G HA3 0.633 4.594 3.960 0.000 0.000 0.267 228 G C 1.196 176.087 174.900 -0.015 0.000 1.406 228 G CA -0.168 44.922 45.100 -0.016 0.000 1.048 228 G HN 0.324 nan 8.290 nan 0.000 0.548 229 I N -0.767 119.797 120.570 -0.010 0.000 2.339 229 I HA -0.046 4.124 4.170 0.000 0.000 0.245 229 I C 2.978 179.093 176.117 -0.003 0.000 1.096 229 I CA 1.038 62.333 61.300 -0.007 0.000 1.408 229 I CB -0.346 37.651 38.000 -0.006 0.000 1.092 229 I HN 0.384 nan 8.210 nan 0.000 0.423 230 T N 1.174 115.726 114.554 -0.002 0.000 2.720 230 T HA -0.215 4.135 4.350 0.000 0.000 0.268 230 T C 2.070 176.776 174.700 0.010 0.000 1.037 230 T CA 1.598 63.698 62.100 0.001 0.000 1.144 230 T CB -0.379 68.490 68.868 0.001 0.000 0.864 230 T HN 0.464 nan 8.240 nan 0.000 0.444 231 A N 0.699 123.523 122.820 0.007 0.000 2.024 231 A HA -0.066 4.254 4.320 0.000 0.000 0.220 231 A C 2.532 180.138 177.584 0.037 0.000 1.164 231 A CA 1.357 53.402 52.037 0.013 0.000 0.643 231 A CB -0.824 18.167 19.000 -0.014 0.000 0.806 231 A HN 0.402 nan 8.150 nan 0.000 0.451 232 V N -0.669 119.261 119.914 0.027 0.000 2.407 232 V HA -0.067 4.053 4.120 0.000 0.000 0.245 232 V C 2.771 178.927 176.094 0.103 0.000 1.041 232 V CA 1.671 64.008 62.300 0.062 0.000 1.040 232 V CB -1.160 30.678 31.823 0.025 0.000 0.671 232 V HN 0.583 nan 8.190 nan 0.000 0.455 233 G N -0.286 108.542 108.800 0.048 0.000 2.402 233 G HA2 -0.201 3.760 3.960 0.000 0.000 0.216 233 G HA3 -0.201 3.760 3.960 0.000 0.000 0.216 233 G C 1.523 176.430 174.900 0.011 0.000 1.162 233 G CA 0.720 45.831 45.100 0.019 0.000 0.777 233 G HN 0.385 nan 8.290 nan 0.000 0.539 234 L N -0.645 120.595 121.223 0.029 0.000 2.141 234 L HA 0.101 4.442 4.340 0.000 0.000 0.209 234 L C 2.405 179.322 176.870 0.078 0.000 1.094 234 L CA 1.021 55.874 54.840 0.023 0.000 0.763 234 L CB -0.663 41.415 42.059 0.032 0.000 0.908 234 L HN 0.369 nan 8.230 nan 0.000 0.437 235 Y N -1.186 119.105 120.300 -0.015 0.000 2.242 235 Y HA -0.221 4.329 4.550 0.000 0.000 0.291 235 Y C 2.858 178.759 175.900 0.002 0.000 1.137 235 Y CA 1.657 59.755 58.100 -0.003 0.000 1.181 235 Y CB -0.355 38.103 38.460 -0.003 0.000 0.989 235 Y HN 0.207 nan 8.280 nan 0.000 0.527 236 S N -0.264 115.443 115.700 0.012 0.000 2.382 236 S HA -0.155 4.315 4.470 0.000 0.000 0.228 236 S C 2.038 176.597 174.600 -0.069 0.000 1.027 236 S CA 1.485 59.649 58.200 -0.060 0.000 0.991 236 S CB -0.526 62.675 63.200 0.003 0.000 0.823 236 S HN 0.532 nan 8.310 nan 0.000 0.469 237 L N 1.082 122.272 121.223 -0.055 0.000 2.083 237 L HA -0.051 4.289 4.340 0.000 0.000 0.209 237 L C 2.745 179.641 176.870 0.042 0.000 1.083 237 L CA 1.101 55.925 54.840 -0.027 0.000 0.752 237 L CB -0.505 41.453 42.059 -0.170 0.000 0.899 237 L HN 0.267 nan 8.230 nan 0.000 0.433 238 E N 0.261 120.449 120.200 -0.020 0.000 2.106 238 E HA -0.224 4.126 4.350 0.000 0.000 0.192 238 E C 2.020 178.567 176.600 -0.088 0.000 0.984 238 E CA 0.898 57.281 56.400 -0.029 0.000 0.806 238 E CB -0.115 29.558 29.700 -0.044 0.000 0.750 238 E HN 0.402 nan 8.360 nan 0.000 0.458 239 K N 0.809 121.093 120.400 -0.192 0.000 2.063 239 K HA -0.095 4.225 4.320 0.000 0.000 0.208 239 K C 1.086 177.645 176.600 -0.069 0.000 1.048 239 K CA 1.151 57.323 56.287 -0.191 0.000 0.928 239 K CB 0.112 32.453 32.500 -0.265 0.000 0.713 239 K HN -0.037 nan 8.250 nan 0.000 0.442 240 N N 0.857 119.549 118.700 -0.014 0.000 2.295 240 N HA 0.028 4.768 4.740 0.000 0.000 0.221 240 N C -0.875 174.693 175.510 0.097 0.000 1.129 240 N CA 0.315 53.391 53.050 0.043 0.000 0.836 240 N CB 0.847 39.371 38.487 0.062 0.000 1.040 240 N HN 0.038 nan 8.380 nan 0.000 0.494 241 S N 0.381 116.135 115.700 0.090 0.000 3.628 241 S HA -0.216 4.254 4.470 0.000 0.000 0.373 241 S C 0.828 175.535 174.600 0.178 0.000 0.968 241 S CA 0.109 58.387 58.200 0.131 0.000 1.215 241 S CB -2.083 61.199 63.200 0.138 0.000 0.912 241 S HN 0.518 nan 8.310 nan 0.000 0.495 242 F N 1.767 121.741 119.950 0.040 0.000 2.095 242 F HA -0.151 4.376 4.527 0.000 0.000 0.298 242 F C 2.169 177.974 175.800 0.009 0.000 1.104 242 F CA 2.257 60.275 58.000 0.029 0.000 1.232 242 F CB -0.196 38.824 39.000 0.034 0.000 0.987 242 F HN 0.405 nan 8.300 nan 0.000 0.475 243 K N -0.960 119.486 120.400 0.076 0.000 2.026 243 K HA -0.283 4.037 4.320 0.000 0.000 0.208 243 K C 2.300 178.847 176.600 -0.088 0.000 1.048 243 K CA 1.796 58.061 56.287 -0.037 0.000 0.929 243 K CB -0.858 31.683 32.500 0.068 0.000 0.713 243 K HN 0.410 nan 8.250 nan 0.000 0.439 244 Y N 1.977 122.214 120.300 -0.105 0.000 2.165 244 Y HA -0.239 4.311 4.550 0.000 0.000 0.286 244 Y C 2.097 177.904 175.900 -0.155 0.000 1.155 244 Y CA 2.330 60.366 58.100 -0.107 0.000 1.164 244 Y CB -0.711 37.709 38.460 -0.065 0.000 0.978 244 Y HN 0.090 nan 8.280 nan 0.000 0.513 245 T N 0.504 114.879 114.554 -0.297 0.000 2.684 245 T HA -0.136 4.214 4.350 0.000 0.000 0.267 245 T C 1.101 175.509 174.700 -0.486 0.000 1.036 245 T CA 1.272 63.133 62.100 -0.397 0.000 1.148 245 T CB -0.813 67.915 68.868 -0.233 0.000 0.863 245 T HN 0.050 nan 8.240 nan 0.000 0.436 249 A N 0.749 123.337 122.820 -0.388 0.000 1.877 249 A HA 0.037 4.357 4.320 0.000 0.000 0.216 249 A C 1.978 179.377 177.584 -0.309 0.000 1.186 249 A CA 2.075 53.899 52.037 -0.355 0.000 0.620 249 A CB -0.847 17.841 19.000 -0.520 0.000 0.822 249 A HN 0.125 nan 8.150 nan 0.000 0.443 250 V N -0.084 119.612 119.914 -0.364 0.000 2.358 250 V HA -0.253 3.867 4.120 0.000 0.000 0.246 250 V C 2.518 178.552 176.094 -0.101 0.000 1.047 250 V CA 2.361 64.541 62.300 -0.200 0.000 1.035 250 V CB -0.677 31.027 31.823 -0.197 0.000 0.658 250 V HN 0.786 nan 8.190 nan 0.000 0.452 251 E N 0.234 120.359 120.200 -0.126 0.000 2.106 251 E HA -0.168 4.182 4.350 0.000 0.000 0.192 251 E C 2.208 178.776 176.600 -0.053 0.000 0.984 251 E CA 1.224 57.577 56.400 -0.078 0.000 0.806 251 E CB -0.272 29.378 29.700 -0.083 0.000 0.750 251 E HN 0.551 nan 8.360 nan 0.000 0.458 252 A N 1.090 123.867 122.820 -0.072 0.000 1.902 252 A HA -0.122 4.198 4.320 0.000 0.000 0.217 252 A C 2.417 179.998 177.584 -0.005 0.000 1.181 252 A CA 1.848 53.861 52.037 -0.040 0.000 0.623 252 A CB -0.916 18.050 19.000 -0.056 0.000 0.818 252 A HN 0.416 nan 8.150 nan 0.000 0.443 253 A N -1.217 121.609 122.820 0.011 0.000 1.902 253 A HA -0.207 4.113 4.320 0.000 0.000 0.217 253 A C 2.398 180.006 177.584 0.040 0.000 1.181 253 A CA 1.678 53.745 52.037 0.050 0.000 0.623 253 A CB -1.411 17.656 19.000 0.112 0.000 0.818 253 A HN 0.775 nan 8.150 nan 0.000 0.443 254 C N -0.750 118.564 119.300 0.023 0.000 2.429 254 C HA -0.085 4.375 4.460 0.000 0.000 0.277 254 C C 2.883 177.889 174.990 0.027 0.000 1.262 254 C CA 1.701 60.732 59.018 0.022 0.000 1.733 254 C CB -1.038 26.703 27.740 0.003 0.000 2.010 254 C HN 0.692 nan 8.230 nan 0.000 0.483 255 E N 0.311 120.520 120.200 0.016 0.000 2.077 255 E HA -0.234 4.116 4.350 0.000 0.000 0.193 255 E C 2.095 178.711 176.600 0.027 0.000 0.989 255 E CA 1.885 58.296 56.400 0.018 0.000 0.800 255 E CB -0.425 29.280 29.700 0.008 0.000 0.746 255 E HN 0.756 nan 8.360 nan 0.000 0.452 256 K N 0.526 120.944 120.400 0.030 0.000 2.057 256 K HA 0.011 4.331 4.320 0.000 0.000 0.206 256 K C 2.382 179.012 176.600 0.050 0.000 1.050 256 K CA 1.791 58.100 56.287 0.036 0.000 0.935 256 K CB -0.963 31.560 32.500 0.037 0.000 0.715 256 K HN 0.218 nan 8.250 nan 0.000 0.439 257 S N 0.021 115.760 115.700 0.065 0.000 2.368 257 S HA -0.100 4.370 4.470 0.000 0.000 0.225 257 S C 1.716 176.374 174.600 0.096 0.000 1.030 257 S CA 1.408 59.666 58.200 0.098 0.000 0.999 257 S CB -0.155 63.117 63.200 0.119 0.000 0.844 257 S HN 0.361 nan 8.310 nan 0.000 0.459 258 K N 0.899 121.344 120.400 0.074 0.000 2.148 258 K HA 0.137 4.457 4.320 0.000 0.000 0.204 258 K C 1.169 177.792 176.600 0.039 0.000 1.050 258 K CA 0.663 56.986 56.287 0.061 0.000 0.942 258 K CB -0.255 32.274 32.500 0.048 0.000 0.724 258 K HN 0.443 nan 8.250 nan 0.000 0.446 262 S N 0.000 115.695 115.700 -0.009 0.000 2.498 262 S HA 0.000 4.470 4.470 0.000 0.000 0.327 262 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 262 S CB 0.000 63.201 63.200 0.002 0.000 0.593 262 S HN 0.000 nan 8.310 nan 0.000 0.517