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 1am1_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASETFEFQAE ITQLMSLIIN TVYSNKEIFL RELISNASDA LDKIRYKSLS DATA SEQUENCE DPKQLETEPD LFIRITPKPE QKVLEIRDSG IGMTKAELIN NLGTIAKSGT DATA SEQUENCE KAFMEALSAG ADVSMIGQFG VGFYSLFLVA DRVQVISKSN DDEQYIWESN DATA SEQUENCE AGGSFTVTLD EVNERIGRGT ILRLFLKDDQ LEYLEEKRIK EVIKRHSEFV DATA SEQUENCE AYPIQLVVTK EVE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.606 177.584 0.037 0.000 1.274 2 A CA 0.000 52.049 52.037 0.020 0.000 0.836 2 A CB 0.000 19.004 19.000 0.007 0.000 0.831 3 S N 0.488 116.202 115.700 0.024 0.000 2.632 3 S HA 0.554 5.072 4.470 0.080 0.000 0.271 3 S C -0.250 174.345 174.600 -0.008 0.000 1.260 3 S CA -0.425 57.797 58.200 0.037 0.000 1.010 3 S CB 0.908 64.121 63.200 0.020 0.000 0.965 3 S HN 0.591 nan 8.310 nan 0.000 0.534 4 E N 0.820 121.021 120.200 0.003 0.000 2.199 4 E HA 0.405 4.803 4.350 0.080 0.000 0.269 4 E C -1.016 175.373 176.600 -0.352 0.000 0.899 4 E CA -0.582 55.710 56.400 -0.181 0.000 0.772 4 E CB 1.846 31.492 29.700 -0.089 0.000 1.155 4 E HN 0.406 nan 8.360 nan 0.000 0.408 5 T N 2.616 116.808 114.554 -0.604 0.000 2.859 5 T HA 0.552 4.949 4.350 0.080 0.000 0.281 5 T C -0.832 173.241 174.700 -1.046 0.000 1.005 5 T CA -0.437 61.303 62.100 -0.600 0.000 1.025 5 T CB 0.356 69.010 68.868 -0.356 0.000 0.977 5 T HN 0.207 nan 8.240 nan 0.000 0.458 6 F N 0.689 120.206 119.950 -0.722 0.000 2.603 6 F HA 0.588 5.163 4.527 0.081 0.000 0.317 6 F C 0.297 175.654 175.800 -0.739 0.000 1.066 6 F CA -1.290 56.223 58.000 -0.812 0.000 0.941 6 F CB 1.570 39.828 39.000 -1.238 0.000 1.291 6 F HN 0.284 nan 8.300 nan 0.000 0.472 7 E N 0.927 121.013 120.200 -0.190 0.000 2.216 7 E HA 0.416 4.814 4.350 0.080 0.000 0.279 7 E C -1.175 175.495 176.600 0.116 0.000 0.997 7 E CA -0.489 55.890 56.400 -0.036 0.000 0.817 7 E CB 0.713 30.428 29.700 0.025 0.000 1.096 7 E HN 0.249 nan 8.360 nan 0.000 0.393 8 F N 1.741 121.835 119.950 0.240 0.000 2.410 8 F HA 0.119 4.691 4.527 0.074 0.000 0.334 8 F C 1.220 177.128 175.800 0.181 0.000 1.134 8 F CA 0.026 58.218 58.000 0.320 0.000 1.227 8 F CB 0.724 39.888 39.000 0.273 0.000 1.194 8 F HN 0.203 nan 8.300 nan 0.000 0.571 9 Q N 2.233 122.274 119.800 0.401 0.000 2.311 9 Q HA 0.128 4.516 4.340 0.080 0.000 0.272 9 Q C 0.987 177.087 176.000 0.168 0.000 1.012 9 Q CA 0.300 56.236 55.803 0.221 0.000 0.891 9 Q CB 1.402 30.244 28.738 0.175 0.000 1.201 9 Q HN 0.939 nan 8.270 nan 0.000 0.391 10 A N 4.903 127.789 122.820 0.109 0.000 1.915 10 A HA -0.295 4.073 4.320 0.080 0.000 0.220 10 A C 1.683 179.277 177.584 0.016 0.000 1.198 10 A CA 2.365 54.439 52.037 0.061 0.000 0.647 10 A CB -0.372 18.652 19.000 0.041 0.000 0.825 10 A HN 0.894 nan 8.150 nan 0.000 0.456 11 E N -0.521 119.685 120.200 0.010 0.000 2.150 11 E HA -0.067 4.331 4.350 0.080 0.000 0.193 11 E C 1.805 178.355 176.600 -0.083 0.000 0.985 11 E CA 1.012 57.396 56.400 -0.028 0.000 0.814 11 E CB -0.231 29.462 29.700 -0.011 0.000 0.752 11 E HN 0.748 nan 8.360 nan 0.000 0.466 12 I N 0.289 120.807 120.570 -0.087 0.000 2.252 12 I HA -0.240 3.978 4.170 0.080 0.000 0.245 12 I C 2.042 177.959 176.117 -0.333 0.000 1.102 12 I CA 1.078 62.229 61.300 -0.250 0.000 1.385 12 I CB -0.347 37.568 38.000 -0.143 0.000 1.064 12 I HN 0.110 nan 8.210 nan 0.000 0.414 13 T N 0.395 114.820 114.554 -0.215 0.000 2.720 13 T HA -0.224 4.174 4.350 0.080 0.000 0.268 13 T C 1.870 176.449 174.700 -0.203 0.000 1.037 13 T CA 1.405 63.361 62.100 -0.240 0.000 1.144 13 T CB -0.227 68.597 68.868 -0.074 0.000 0.864 13 T HN 0.423 nan 8.240 nan 0.000 0.444 14 Q N 0.186 119.902 119.800 -0.140 0.000 2.050 14 Q HA -0.032 4.356 4.340 0.080 0.000 0.202 14 Q C 2.367 178.286 176.000 -0.135 0.000 0.980 14 Q CA 1.051 56.785 55.803 -0.116 0.000 0.840 14 Q CB -0.388 28.301 28.738 -0.082 0.000 0.898 14 Q HN 0.317 nan 8.270 nan 0.000 0.424 15 L N 0.481 121.611 121.223 -0.155 0.000 2.042 15 L HA -0.185 4.203 4.340 0.080 0.000 0.210 15 L C 2.117 178.902 176.870 -0.142 0.000 1.076 15 L CA 1.790 56.554 54.840 -0.126 0.000 0.749 15 L CB -0.352 41.618 42.059 -0.148 0.000 0.893 15 L HN 0.253 nan 8.230 nan 0.000 0.432 16 M N -1.613 117.830 119.600 -0.262 0.000 2.086 16 M HA -0.221 4.307 4.480 0.080 0.000 0.261 16 M C 2.522 178.656 176.300 -0.277 0.000 1.067 16 M CA 1.984 57.080 55.300 -0.340 0.000 1.116 16 M CB -0.516 31.720 32.600 -0.606 0.000 1.348 16 M HN 0.427 nan 8.290 nan 0.000 0.407 17 S N 0.804 116.370 115.700 -0.225 0.000 2.370 17 S HA -0.149 4.369 4.470 0.080 0.000 0.226 17 S C 1.814 176.356 174.600 -0.097 0.000 1.033 17 S CA 1.158 59.266 58.200 -0.153 0.000 1.011 17 S CB -0.307 62.821 63.200 -0.121 0.000 0.852 17 S HN 0.463 nan 8.310 nan 0.000 0.457 18 L N 0.795 121.966 121.223 -0.087 0.000 2.046 18 L HA -0.086 4.302 4.340 0.080 0.000 0.208 18 L C 2.093 178.949 176.870 -0.023 0.000 1.077 18 L CA 1.303 56.108 54.840 -0.058 0.000 0.747 18 L CB -0.285 41.731 42.059 -0.073 0.000 0.896 18 L HN 0.354 nan 8.230 nan 0.000 0.432 19 I N -0.220 120.351 120.570 0.001 0.000 2.233 19 I HA -0.293 3.925 4.170 0.080 0.000 0.243 19 I C 2.509 178.672 176.117 0.077 0.000 1.093 19 I CA 1.517 62.856 61.300 0.066 0.000 1.380 19 I CB -0.799 37.286 38.000 0.143 0.000 1.067 19 I HN 0.319 nan 8.210 nan 0.000 0.413 20 I N 1.107 121.705 120.570 0.047 0.000 2.567 20 I HA -0.276 3.942 4.170 0.080 0.000 0.257 20 I C 1.834 177.978 176.117 0.045 0.000 1.184 20 I CA 1.218 62.558 61.300 0.067 0.000 1.451 20 I CB -0.080 37.926 38.000 0.010 0.000 1.089 20 I HN 0.282 nan 8.210 nan 0.000 0.441 21 N N -0.188 118.524 118.700 0.020 0.000 2.356 21 N HA -0.002 4.786 4.740 0.080 0.000 0.178 21 N C 0.719 176.251 175.510 0.035 0.000 1.075 21 N CA 0.212 53.273 53.050 0.019 0.000 0.889 21 N CB 0.088 38.572 38.487 -0.004 0.000 0.999 21 N HN 0.180 nan 8.380 nan 0.000 0.464 22 T N 1.074 115.656 114.554 0.047 0.000 2.934 22 T HA 0.076 4.474 4.350 0.080 0.000 0.306 22 T C 1.434 176.198 174.700 0.106 0.000 1.042 22 T CA -0.143 61.998 62.100 0.070 0.000 1.145 22 T CB 0.651 69.564 68.868 0.075 0.000 0.982 22 T HN 0.028 nan 8.240 nan 0.000 0.544 23 V N 4.290 124.266 119.914 0.103 0.000 3.577 23 V HA 0.294 4.461 4.120 0.080 0.000 0.294 23 V C 0.726 176.904 176.094 0.139 0.000 1.317 23 V CA -0.713 61.646 62.300 0.099 0.000 1.169 23 V CB -2.022 29.838 31.823 0.062 0.000 1.011 23 V HN 0.836 nan 8.190 nan 0.000 0.426 24 Y N 2.521 122.845 120.300 0.039 0.000 2.986 24 Y HA 0.001 4.603 4.550 0.087 0.000 0.342 24 Y C 1.844 177.779 175.900 0.058 0.000 1.275 24 Y CA 0.789 58.917 58.100 0.048 0.000 1.527 24 Y CB 1.023 39.518 38.460 0.059 0.000 1.296 24 Y HN 0.407 nan 8.280 nan 0.000 0.628 25 S N 1.861 117.238 115.700 -0.538 0.000 2.503 25 S HA -0.010 4.507 4.470 0.080 0.000 0.217 25 S C 0.732 175.046 174.600 -0.477 0.000 0.999 25 S CA 0.436 58.397 58.200 -0.399 0.000 0.914 25 S CB -0.127 62.922 63.200 -0.251 0.000 0.782 25 S HN 0.693 nan 8.310 nan 0.000 0.520 26 N N 1.600 119.678 118.700 -1.037 0.000 2.920 26 N HA 0.341 5.129 4.740 0.080 0.000 0.310 26 N C 0.610 176.154 175.510 0.057 0.000 1.384 26 N CA -0.216 52.590 53.050 -0.406 0.000 1.083 26 N CB -0.004 38.308 38.487 -0.292 0.000 1.389 26 N HN 0.356 nan 8.380 nan 0.000 0.521 27 K N -0.063 120.413 120.400 0.127 0.000 2.211 27 K HA -0.193 4.175 4.320 0.080 0.000 0.204 27 K C 1.333 178.099 176.600 0.277 0.000 1.047 27 K CA 1.282 57.732 56.287 0.271 0.000 0.935 27 K CB 0.169 32.804 32.500 0.226 0.000 0.728 27 K HN 0.589 nan 8.250 nan 0.000 0.452 28 E N 1.433 121.781 120.200 0.247 0.000 2.331 28 E HA -0.217 4.181 4.350 0.080 0.000 0.199 28 E C 1.707 178.275 176.600 -0.053 0.000 1.008 28 E CA 1.283 57.775 56.400 0.154 0.000 0.843 28 E CB -0.790 29.060 29.700 0.250 0.000 0.761 28 E HN 0.542 nan 8.360 nan 0.000 0.507 29 I N -0.281 120.298 120.570 0.014 0.000 2.700 29 I HA -0.152 4.066 4.170 0.080 0.000 0.261 29 I C 2.262 178.299 176.117 -0.133 0.000 1.219 29 I CA 0.843 62.079 61.300 -0.107 0.000 1.463 29 I CB -0.830 37.166 38.000 -0.008 0.000 1.092 29 I HN 0.163 nan 8.210 nan 0.000 0.452 30 F N 0.802 120.682 119.950 -0.117 0.000 2.171 30 F HA -0.117 4.456 4.527 0.077 0.000 0.300 30 F C 1.924 177.634 175.800 -0.149 0.000 1.090 30 F CA 1.175 59.085 58.000 -0.150 0.000 1.293 30 F CB -0.984 37.895 39.000 -0.202 0.000 1.013 30 F HN 0.120 nan 8.300 nan 0.000 0.486 31 L N 1.473 121.771 121.223 -1.541 0.000 2.046 31 L HA -0.087 4.301 4.340 0.080 0.000 0.208 31 L C 2.860 179.477 176.870 -0.422 0.000 1.077 31 L CA 1.975 56.177 54.840 -1.063 0.000 0.747 31 L CB -1.037 40.425 42.059 -0.995 0.000 0.896 31 L HN 0.374 nan 8.230 nan 0.000 0.432 32 R N -0.823 119.489 120.500 -0.313 0.000 2.081 32 R HA -0.157 4.231 4.340 0.080 0.000 0.235 32 R C 1.897 178.130 176.300 -0.111 0.000 1.131 32 R CA 1.475 57.487 56.100 -0.147 0.000 0.960 32 R CB -0.205 30.023 30.300 -0.120 0.000 0.856 32 R HN 0.348 nan 8.270 nan 0.000 0.436 33 E N 1.006 121.131 120.200 -0.125 0.000 2.072 33 E HA -0.145 4.253 4.350 0.080 0.000 0.191 33 E C 2.155 178.719 176.600 -0.059 0.000 0.985 33 E CA 1.100 57.456 56.400 -0.074 0.000 0.801 33 E CB -0.173 29.492 29.700 -0.059 0.000 0.750 33 E HN 0.456 nan 8.360 nan 0.000 0.452 34 L N 0.205 121.380 121.223 -0.080 0.000 2.156 34 L HA -0.029 4.359 4.340 0.080 0.000 0.208 34 L C 2.502 179.344 176.870 -0.046 0.000 1.095 34 L CA 0.607 55.417 54.840 -0.049 0.000 0.770 34 L CB -0.319 41.718 42.059 -0.037 0.000 0.914 34 L HN 0.047 nan 8.230 nan 0.000 0.439 35 I N -0.606 119.926 120.570 -0.062 0.000 2.353 35 I HA -0.250 3.968 4.170 0.080 0.000 0.248 35 I C 2.850 178.962 176.117 -0.008 0.000 1.119 35 I CA 1.165 62.446 61.300 -0.032 0.000 1.417 35 I CB -0.104 37.877 38.000 -0.032 0.000 1.078 35 I HN 0.237 nan 8.210 nan 0.000 0.421 36 S N 1.242 116.934 115.700 -0.013 0.000 2.368 36 S HA -0.189 4.329 4.470 0.080 0.000 0.225 36 S C 1.877 176.473 174.600 -0.007 0.000 1.030 36 S CA 1.707 59.909 58.200 0.003 0.000 0.999 36 S CB -0.258 62.939 63.200 -0.005 0.000 0.844 36 S HN 0.386 nan 8.310 nan 0.000 0.459 37 N N 1.789 120.476 118.700 -0.022 0.000 2.188 37 N HA 0.092 4.880 4.740 0.080 0.000 0.184 37 N C 1.886 177.364 175.510 -0.054 0.000 1.018 37 N CA 1.326 54.355 53.050 -0.036 0.000 0.858 37 N CB -0.896 37.577 38.487 -0.025 0.000 0.989 37 N HN 0.554 nan 8.380 nan 0.000 0.426 38 A N 0.017 122.806 122.820 -0.052 0.000 1.873 38 A HA -0.118 4.250 4.320 0.080 0.000 0.215 38 A C 2.419 179.938 177.584 -0.107 0.000 1.186 38 A CA 1.931 53.916 52.037 -0.087 0.000 0.616 38 A CB -1.026 17.931 19.000 -0.072 0.000 0.823 38 A HN 0.319 nan 8.150 nan 0.000 0.442 39 S N -0.219 115.467 115.700 -0.025 0.000 2.383 39 S HA -0.203 4.315 4.470 0.080 0.000 0.229 39 S C 1.633 176.259 174.600 0.043 0.000 1.030 39 S CA 1.834 60.075 58.200 0.067 0.000 1.002 39 S CB -0.555 62.751 63.200 0.176 0.000 0.829 39 S HN 0.554 nan 8.310 nan 0.000 0.467 40 D N 1.333 121.734 120.400 0.002 0.000 2.117 40 D HA 0.030 4.718 4.640 0.080 0.000 0.197 40 D C 2.227 178.494 176.300 -0.056 0.000 0.987 40 D CA 1.305 55.296 54.000 -0.015 0.000 0.829 40 D CB -0.679 40.100 40.800 -0.035 0.000 0.961 40 D HN 0.501 nan 8.370 nan 0.000 0.460 41 A N 0.366 123.127 122.820 -0.098 0.000 1.933 41 A HA -0.093 4.275 4.320 0.080 0.000 0.218 41 A C 2.327 179.815 177.584 -0.159 0.000 1.175 41 A CA 0.823 52.784 52.037 -0.126 0.000 0.628 41 A CB -0.669 18.244 19.000 -0.146 0.000 0.814 41 A HN 0.199 nan 8.150 nan 0.000 0.444 42 L N -0.639 120.435 121.223 -0.248 0.000 2.109 42 L HA -0.145 4.243 4.340 0.080 0.000 0.207 42 L C 1.982 178.759 176.870 -0.155 0.000 1.086 42 L CA 1.170 55.772 54.840 -0.398 0.000 0.760 42 L CB -0.444 40.992 42.059 -1.038 0.000 0.910 42 L HN 0.263 nan 8.230 nan 0.000 0.437 43 D N 0.193 120.597 120.400 0.007 0.000 2.117 43 D HA -0.173 4.515 4.640 0.080 0.000 0.197 43 D C 2.185 178.537 176.300 0.087 0.000 0.987 43 D CA 1.153 55.233 54.000 0.133 0.000 0.829 43 D CB 0.002 40.868 40.800 0.110 0.000 0.961 43 D HN 0.237 nan 8.370 nan 0.000 0.460 44 K N -0.044 120.367 120.400 0.019 0.000 2.057 44 K HA -0.113 4.255 4.320 0.080 0.000 0.207 44 K C 2.088 178.721 176.600 0.055 0.000 1.049 44 K CA 0.486 56.788 56.287 0.025 0.000 0.931 44 K CB -0.106 32.377 32.500 -0.029 0.000 0.714 44 K HN 0.064 nan 8.250 nan 0.000 0.440 45 I N 1.499 122.070 120.570 0.001 0.000 2.315 45 I HA -0.198 4.020 4.170 0.080 0.000 0.248 45 I C 2.120 178.256 176.117 0.031 0.000 1.117 45 I CA 1.253 62.552 61.300 -0.002 0.000 1.404 45 I CB -0.079 37.889 38.000 -0.053 0.000 1.071 45 I HN 0.044 nan 8.210 nan 0.000 0.419 46 R N -1.091 119.442 120.500 0.055 0.000 2.081 46 R HA -0.228 4.160 4.340 0.080 0.000 0.235 46 R C 2.362 178.714 176.300 0.087 0.000 1.131 46 R CA 1.993 58.141 56.100 0.080 0.000 0.960 46 R CB -0.690 29.693 30.300 0.138 0.000 0.856 46 R HN 0.417 nan 8.270 nan 0.000 0.436 47 Y N 1.643 121.951 120.300 0.013 0.000 2.145 47 Y HA -0.234 4.366 4.550 0.084 0.000 0.286 47 Y C 2.465 178.364 175.900 -0.002 0.000 1.145 47 Y CA 1.683 59.786 58.100 0.007 0.000 1.148 47 Y CB -0.045 38.417 38.460 0.003 0.000 0.981 47 Y HN -0.122 nan 8.280 nan 0.000 0.507 48 K N -0.479 120.013 120.400 0.152 0.000 2.103 48 K HA -0.172 4.196 4.320 0.080 0.000 0.207 48 K C 2.113 178.696 176.600 -0.028 0.000 1.048 48 K CA 1.662 57.988 56.287 0.065 0.000 0.930 48 K CB -0.293 32.246 32.500 0.065 0.000 0.716 48 K HN 0.255 nan 8.250 nan 0.000 0.444 49 S N 1.288 116.973 115.700 -0.025 0.000 2.469 49 S HA -0.041 4.477 4.470 0.080 0.000 0.238 49 S C 1.674 176.232 174.600 -0.070 0.000 0.998 49 S CA 0.569 58.747 58.200 -0.036 0.000 0.957 49 S CB -0.130 63.061 63.200 -0.016 0.000 0.764 49 S HN 0.275 nan 8.310 nan 0.000 0.514 50 L N 0.439 121.581 121.223 -0.136 0.000 2.079 50 L HA -0.078 4.310 4.340 0.080 0.000 0.210 50 L C 1.874 178.666 176.870 -0.130 0.000 1.081 50 L CA 1.010 55.749 54.840 -0.169 0.000 0.752 50 L CB -0.247 41.615 42.059 -0.328 0.000 0.896 50 L HN 0.227 nan 8.230 nan 0.000 0.433 51 S N -2.529 113.099 115.700 -0.121 0.000 2.603 51 S HA 0.072 4.590 4.470 0.080 0.000 0.232 51 S C 0.021 174.593 174.600 -0.048 0.000 1.016 51 S CA -0.173 57.980 58.200 -0.078 0.000 0.976 51 S CB 0.433 63.588 63.200 -0.077 0.000 0.921 51 S HN 0.234 nan 8.310 nan 0.000 0.516 52 D N 1.274 121.648 120.400 -0.043 0.000 2.846 52 D HA 0.235 4.923 4.640 0.080 0.000 0.279 52 D C -2.099 174.188 176.300 -0.022 0.000 1.222 52 D CA -1.668 52.317 54.000 -0.025 0.000 0.769 52 D CB 1.075 41.865 40.800 -0.017 0.000 1.299 52 D HN -0.030 nan 8.370 nan 0.000 0.537 53 P HA -0.196 nan 4.420 nan 0.000 0.217 53 P C 1.368 178.663 177.300 -0.009 0.000 1.148 53 P CA 0.847 63.937 63.100 -0.016 0.000 0.828 53 P CB 0.617 32.308 31.700 -0.015 0.000 0.783 54 K N -0.196 120.200 120.400 -0.007 0.000 2.211 54 K HA -0.157 4.211 4.320 0.080 0.000 0.204 54 K C 2.374 178.972 176.600 -0.002 0.000 1.047 54 K CA 1.131 57.416 56.287 -0.003 0.000 0.935 54 K CB -0.312 32.186 32.500 -0.002 0.000 0.728 54 K HN 0.118 nan 8.250 nan 0.000 0.452 55 Q N -0.256 119.541 119.800 -0.005 0.000 2.368 55 Q HA -0.163 4.225 4.340 0.080 0.000 0.210 55 Q C 1.531 177.527 176.000 -0.007 0.000 0.982 55 Q CA 0.817 56.617 55.803 -0.006 0.000 0.884 55 Q CB 0.019 28.753 28.738 -0.007 0.000 0.933 55 Q HN 0.240 nan 8.270 nan 0.000 0.460 56 L N 0.759 121.979 121.223 -0.004 0.000 2.270 56 L HA -0.039 4.349 4.340 0.080 0.000 0.210 56 L C 1.863 178.736 176.870 0.005 0.000 1.104 56 L CA 1.279 56.118 54.840 -0.001 0.000 0.804 56 L CB -0.412 41.650 42.059 0.005 0.000 0.937 56 L HN 0.157 nan 8.230 nan 0.000 0.450 57 E N -0.898 119.306 120.200 0.006 0.000 2.267 57 E HA -0.214 4.184 4.350 0.080 0.000 0.197 57 E C 1.761 178.369 176.600 0.013 0.000 0.998 57 E CA 1.580 57.986 56.400 0.011 0.000 0.830 57 E CB -0.134 29.571 29.700 0.008 0.000 0.751 57 E HN 0.603 nan 8.360 nan 0.000 0.491 58 T N -1.014 113.546 114.554 0.009 0.000 3.007 58 T HA -0.115 4.283 4.350 0.080 0.000 0.270 58 T C 0.774 175.486 174.700 0.019 0.000 1.107 58 T CA 0.983 63.090 62.100 0.011 0.000 1.118 58 T CB 0.146 69.017 68.868 0.005 0.000 0.889 58 T HN -0.013 nan 8.240 nan 0.000 0.506 59 E N 0.563 120.775 120.200 0.021 0.000 2.665 59 E HA 0.270 4.668 4.350 0.080 0.000 0.396 59 E C -2.750 173.876 176.600 0.043 0.000 1.050 59 E CA -1.384 55.041 56.400 0.042 0.000 0.731 59 E CB 0.592 30.309 29.700 0.028 0.000 1.568 59 E HN -0.032 nan 8.360 nan 0.000 0.385 60 P HA -0.027 nan 4.420 nan 0.000 0.219 60 P C -0.355 176.993 177.300 0.082 0.000 1.146 60 P CA 0.820 63.952 63.100 0.053 0.000 0.808 60 P CB 0.236 31.964 31.700 0.047 0.000 0.779 61 D N 0.087 120.570 120.400 0.138 0.000 2.317 61 D HA 0.180 4.868 4.640 0.080 0.000 0.252 61 D C 0.149 176.590 176.300 0.235 0.000 1.174 61 D CA 0.101 54.238 54.000 0.228 0.000 0.866 61 D CB 0.459 41.446 40.800 0.311 0.000 1.127 61 D HN 0.059 nan 8.370 nan 0.000 0.467 62 L N 4.376 125.703 121.223 0.173 0.000 2.255 62 L HA 0.483 4.871 4.340 0.080 0.000 0.289 62 L C -0.341 176.603 176.870 0.123 0.000 1.046 62 L CA -0.757 54.082 54.840 -0.001 0.000 0.816 62 L CB -0.283 41.803 42.059 0.044 0.000 1.197 62 L HN 0.313 nan 8.230 nan 0.000 0.427 63 F N 2.079 121.996 119.950 -0.055 0.000 2.779 63 F HA 0.747 5.323 4.527 0.081 0.000 0.316 63 F C -1.284 174.489 175.800 -0.046 0.000 1.164 63 F CA -1.269 56.728 58.000 -0.004 0.000 0.924 63 F CB 1.352 40.360 39.000 0.013 0.000 1.348 63 F HN 0.044 nan 8.300 nan 0.000 0.467 64 I N 1.920 122.639 120.570 0.248 0.000 2.498 64 I HA 0.551 4.769 4.170 0.080 0.000 0.290 64 I C -0.853 175.432 176.117 0.279 0.000 1.032 64 I CA -0.685 60.700 61.300 0.142 0.000 1.073 64 I CB 2.231 40.280 38.000 0.081 0.000 1.251 64 I HN 0.721 nan 8.210 nan 0.000 0.426 65 R N 6.670 127.326 120.500 0.261 0.000 2.575 65 R HA 0.698 5.086 4.340 0.080 0.000 0.293 65 R C -1.725 174.639 176.300 0.106 0.000 0.983 65 R CA -0.578 55.638 56.100 0.194 0.000 0.887 65 R CB 1.726 32.169 30.300 0.238 0.000 1.184 65 R HN 0.591 nan 8.270 nan 0.000 0.445 66 I N 3.187 123.798 120.570 0.068 0.000 2.362 66 I HA 0.305 4.523 4.170 0.080 0.000 0.289 66 I C -0.545 175.596 176.117 0.039 0.000 0.994 66 I CA -0.488 60.843 61.300 0.051 0.000 1.158 66 I CB 2.337 40.364 38.000 0.045 0.000 1.315 66 I HN 0.531 nan 8.210 nan 0.000 0.451 67 T N 6.920 121.494 114.554 0.033 0.000 2.892 67 T HA 0.374 4.772 4.350 0.080 0.000 0.311 67 T C -2.629 172.078 174.700 0.012 0.000 1.033 67 T CA -1.418 60.694 62.100 0.020 0.000 0.991 67 T CB 1.287 70.163 68.868 0.013 0.000 0.981 67 T HN 0.211 nan 8.240 nan 0.000 0.457 68 P HA 0.399 nan 4.420 nan 0.000 0.279 68 P C -0.645 176.654 177.300 -0.002 0.000 1.239 68 P CA -0.697 62.412 63.100 0.015 0.000 0.789 68 P CB 0.750 32.468 31.700 0.030 0.000 0.933 69 K N 4.159 124.549 120.400 -0.017 0.000 2.679 69 K HA 0.245 4.613 4.320 0.080 0.000 0.188 69 K C -2.085 174.507 176.600 -0.013 0.000 1.055 69 K CA -1.699 54.575 56.287 -0.020 0.000 1.006 69 K CB 1.206 33.680 32.500 -0.043 0.000 1.317 69 K HN 0.212 nan 8.250 nan 0.000 0.584 70 P HA -0.320 nan 4.420 nan 0.000 0.216 70 P C 1.259 178.566 177.300 0.011 0.000 1.167 70 P CA 1.525 64.629 63.100 0.007 0.000 0.914 70 P CB 0.241 31.946 31.700 0.008 0.000 0.793 71 E N 0.491 120.698 120.200 0.012 0.000 2.097 71 E HA -0.259 4.139 4.350 0.080 0.000 0.196 71 E C 1.594 178.211 176.600 0.029 0.000 1.000 71 E CA 1.684 58.095 56.400 0.020 0.000 0.804 71 E CB -1.335 28.376 29.700 0.018 0.000 0.740 71 E HN 0.391 nan 8.360 nan 0.000 0.454 72 Q N 0.401 120.215 119.800 0.024 0.000 2.360 72 Q HA 0.165 4.553 4.340 0.080 0.000 0.202 72 Q C -0.181 175.844 176.000 0.041 0.000 0.915 72 Q CA 0.178 56.007 55.803 0.044 0.000 0.943 72 Q CB 0.218 28.972 28.738 0.027 0.000 1.064 72 Q HN 0.191 nan 8.270 nan 0.000 0.511 73 K N -0.420 119.992 120.400 0.020 0.000 3.150 73 K HA -0.163 4.205 4.320 0.080 0.000 0.267 73 K C -1.276 175.308 176.600 -0.027 0.000 1.028 73 K CA 0.138 56.438 56.287 0.021 0.000 0.753 73 K CB -1.515 31.021 32.500 0.059 0.000 1.288 73 K HN 0.020 nan 8.250 nan 0.000 0.473 74 V N 0.798 120.655 119.914 -0.096 0.000 2.769 74 V HA 0.645 4.813 4.120 0.080 0.000 0.312 74 V C -0.770 175.244 176.094 -0.133 0.000 1.061 74 V CA -0.952 61.211 62.300 -0.228 0.000 0.931 74 V CB 1.891 33.474 31.823 -0.399 0.000 1.010 74 V HN 0.218 nan 8.190 nan 0.000 0.433 75 L N 3.850 124.993 121.223 -0.134 0.000 2.381 75 L HA 0.632 5.019 4.340 0.080 0.000 0.274 75 L C -0.507 176.328 176.870 -0.058 0.000 0.988 75 L CA 0.146 54.960 54.840 -0.043 0.000 0.824 75 L CB 1.892 43.971 42.059 0.033 0.000 1.263 75 L HN 0.695 nan 8.230 nan 0.000 0.410 76 E N 5.215 125.398 120.200 -0.028 0.000 2.183 76 E HA 0.530 4.928 4.350 0.080 0.000 0.271 76 E C -1.244 175.369 176.600 0.021 0.000 0.919 76 E CA -0.614 55.776 56.400 -0.016 0.000 0.781 76 E CB 2.403 32.092 29.700 -0.017 0.000 1.140 76 E HN 0.459 nan 8.360 nan 0.000 0.402 77 I N 2.979 123.563 120.570 0.024 0.000 2.411 77 I HA 0.287 4.505 4.170 0.080 0.000 0.284 77 I C -0.276 175.856 176.117 0.024 0.000 1.012 77 I CA -0.465 60.854 61.300 0.031 0.000 1.119 77 I CB 1.213 39.228 38.000 0.026 0.000 1.261 77 I HN 0.311 nan 8.210 nan 0.000 0.448 78 R N 4.908 125.433 120.500 0.042 0.000 2.732 78 R HA 0.816 5.204 4.340 0.080 0.000 0.278 78 R C -1.626 174.658 176.300 -0.027 0.000 0.976 78 R CA -0.437 55.682 56.100 0.032 0.000 0.963 78 R CB 1.462 31.823 30.300 0.101 0.000 1.150 78 R HN 0.701 nan 8.270 nan 0.000 0.478 79 D N -0.196 120.117 120.400 -0.144 0.000 2.661 79 D HA 0.243 4.931 4.640 0.080 0.000 0.228 79 D C -1.136 174.887 176.300 -0.463 0.000 1.183 79 D CA -0.841 52.959 54.000 -0.332 0.000 0.844 79 D CB 1.854 42.503 40.800 -0.253 0.000 1.555 79 D HN 0.425 nan 8.370 nan 0.000 0.453 80 S N -0.161 115.102 115.700 -0.729 0.000 2.481 80 S HA 0.531 5.049 4.470 0.080 0.000 0.243 80 S C 0.854 175.230 174.600 -0.373 0.000 1.152 80 S CA -0.557 57.303 58.200 -0.567 0.000 1.168 80 S CB -0.050 62.697 63.200 -0.756 0.000 0.835 80 S HN 0.687 nan 8.310 nan 0.000 0.474 81 G N 1.270 109.881 108.800 -0.316 0.000 2.504 81 G HA2 0.433 4.441 3.960 0.080 0.000 0.257 81 G HA3 0.433 4.441 3.960 0.080 0.000 0.257 81 G C 0.736 175.539 174.900 -0.161 0.000 1.451 81 G CA -0.668 44.285 45.100 -0.246 0.000 1.059 81 G HN 0.408 nan 8.290 nan 0.000 0.550 82 I N -0.085 120.409 120.570 -0.126 0.000 2.454 82 I HA 0.132 4.350 4.170 0.080 0.000 0.254 82 I C 1.444 177.512 176.117 -0.082 0.000 1.156 82 I CA 1.610 62.857 61.300 -0.088 0.000 1.433 82 I CB -0.492 37.465 38.000 -0.071 0.000 1.082 82 I HN 0.954 nan 8.210 nan 0.000 0.432 83 G N 0.784 109.526 108.800 -0.098 0.000 2.855 83 G HA2 -0.266 3.742 3.960 0.080 0.000 0.352 83 G HA3 -0.266 3.742 3.960 0.080 0.000 0.352 83 G C -0.486 174.363 174.900 -0.086 0.000 1.415 83 G CA -0.182 44.869 45.100 -0.082 0.000 0.871 83 G HN 0.240 nan 8.290 nan 0.000 0.543 84 M N 1.246 120.800 119.600 -0.077 0.000 2.263 84 M HA 0.431 4.958 4.480 0.080 0.000 0.295 84 M C 0.795 177.060 176.300 -0.059 0.000 1.028 84 M CA -0.373 54.870 55.300 -0.096 0.000 0.921 84 M CB 2.474 34.979 32.600 -0.158 0.000 1.601 84 M HN 1.092 nan 8.290 nan 0.000 0.440 85 T N -1.441 113.071 114.554 -0.070 0.000 2.726 85 T HA 0.229 4.627 4.350 0.080 0.000 0.294 85 T C 1.036 175.638 174.700 -0.163 0.000 1.013 85 T CA -0.471 61.590 62.100 -0.065 0.000 0.996 85 T CB 1.161 69.990 68.868 -0.065 0.000 1.016 85 T HN 0.832 nan 8.240 nan 0.000 0.529 86 K N 0.238 120.443 120.400 -0.325 0.000 2.032 86 K HA -0.135 4.233 4.320 0.080 0.000 0.209 86 K C 2.468 178.882 176.600 -0.311 0.000 1.048 86 K CA 1.394 57.343 56.287 -0.564 0.000 0.927 86 K CB -0.951 30.943 32.500 -1.010 0.000 0.712 86 K HN 0.712 nan 8.250 nan 0.000 0.441 87 A N 1.304 123.990 122.820 -0.223 0.000 1.908 87 A HA -0.208 4.160 4.320 0.080 0.000 0.218 87 A C 1.873 179.363 177.584 -0.157 0.000 1.181 87 A CA 1.852 53.793 52.037 -0.161 0.000 0.627 87 A CB -0.512 18.424 19.000 -0.106 0.000 0.818 87 A HN 0.523 nan 8.150 nan 0.000 0.445 88 E N -0.320 119.788 120.200 -0.153 0.000 2.106 88 E HA -0.125 4.273 4.350 0.080 0.000 0.192 88 E C 1.963 178.433 176.600 -0.217 0.000 0.984 88 E CA 0.995 57.298 56.400 -0.161 0.000 0.806 88 E CB -0.261 29.352 29.700 -0.145 0.000 0.750 88 E HN 0.630 nan 8.360 nan 0.000 0.458 89 L N 0.547 121.634 121.223 -0.226 0.000 2.017 89 L HA -0.216 4.172 4.340 0.080 0.000 0.208 89 L C 2.437 179.144 176.870 -0.271 0.000 1.073 89 L CA 1.075 55.740 54.840 -0.293 0.000 0.745 89 L CB -0.340 41.636 42.059 -0.139 0.000 0.894 89 L HN 0.165 nan 8.230 nan 0.000 0.432 90 I N -0.379 120.086 120.570 -0.176 0.000 2.179 90 I HA -0.321 3.897 4.170 0.080 0.000 0.242 90 I C 2.514 178.575 176.117 -0.095 0.000 1.088 90 I CA 1.350 62.563 61.300 -0.144 0.000 1.357 90 I CB -0.434 37.326 38.000 -0.400 0.000 1.051 90 I HN 0.391 nan 8.210 nan 0.000 0.409 91 N N 1.206 119.829 118.700 -0.127 0.000 2.062 91 N HA -0.163 4.625 4.740 0.080 0.000 0.191 91 N C 1.530 176.978 175.510 -0.102 0.000 1.042 91 N CA 1.774 54.772 53.050 -0.086 0.000 0.845 91 N CB -0.226 38.209 38.487 -0.088 0.000 1.024 91 N HN 0.430 nan 8.380 nan 0.000 0.424 92 N N 0.105 118.698 118.700 -0.180 0.000 2.309 92 N HA -0.030 4.758 4.740 0.080 0.000 0.182 92 N C 0.532 175.863 175.510 -0.300 0.000 1.018 92 N CA 0.432 53.349 53.050 -0.222 0.000 0.876 92 N CB 0.225 38.544 38.487 -0.280 0.000 0.972 92 N HN 0.241 nan 8.380 nan 0.000 0.434 93 L N -0.333 120.636 121.223 -0.423 0.000 3.094 93 L HA 0.396 4.784 4.340 0.080 0.000 0.254 93 L C 0.941 177.774 176.870 -0.061 0.000 1.298 93 L CA -0.356 54.168 54.840 -0.526 0.000 1.050 93 L CB 0.705 41.924 42.059 -1.400 0.000 1.420 93 L HN 0.198 nan 8.230 nan 0.000 0.548 94 G N -0.391 108.481 108.800 0.120 0.000 4.366 94 G HA2 -0.213 3.795 3.960 0.080 0.000 0.194 94 G HA3 -0.213 3.795 3.960 0.080 0.000 0.194 94 G C 1.051 176.184 174.900 0.389 0.000 1.275 94 G CA 0.463 45.785 45.100 0.369 0.000 0.847 94 G HN 0.199 nan 8.290 nan 0.000 0.299 95 T N -0.075 114.656 114.554 0.294 0.000 2.951 95 T HA 0.270 4.668 4.350 0.080 0.000 0.268 95 T C 1.147 175.941 174.700 0.157 0.000 1.073 95 T CA 0.746 62.988 62.100 0.236 0.000 1.134 95 T CB 0.050 69.026 68.868 0.181 0.000 0.884 95 T HN 0.178 nan 8.240 nan 0.000 0.479 96 I N 2.308 122.948 120.570 0.117 0.000 2.440 96 I HA 0.555 4.773 4.170 0.080 0.000 0.294 96 I C 0.867 177.039 176.117 0.091 0.000 0.995 96 I CA -1.749 59.600 61.300 0.082 0.000 1.306 96 I CB 0.445 38.470 38.000 0.042 0.000 1.407 96 I HN 0.272 nan 8.210 nan 0.000 0.501 97 A N 6.952 129.817 122.820 0.075 0.000 2.488 97 A HA 0.161 4.529 4.320 0.080 0.000 0.249 97 A C 0.359 177.980 177.584 0.061 0.000 1.083 97 A CA -0.121 51.958 52.037 0.068 0.000 0.768 97 A CB 0.065 19.098 19.000 0.055 0.000 1.017 97 A HN 0.607 nan 8.150 nan 0.000 0.496 98 K N 2.153 122.592 120.400 0.066 0.000 2.213 98 K HA 0.235 4.603 4.320 0.080 0.000 0.270 98 K C 1.400 178.042 176.600 0.070 0.000 1.002 98 K CA 0.404 56.732 56.287 0.068 0.000 0.868 98 K CB 1.533 34.088 32.500 0.092 0.000 1.093 98 K HN 0.921 nan 8.250 nan 0.000 0.454 99 S N 2.297 118.035 115.700 0.065 0.000 2.393 99 S HA -0.233 4.285 4.470 0.080 0.000 0.235 99 S C 1.835 176.503 174.600 0.114 0.000 1.061 99 S CA 1.772 60.015 58.200 0.073 0.000 1.129 99 S CB -0.642 62.591 63.200 0.056 0.000 1.011 99 S HN 0.789 nan 8.310 nan 0.000 0.436 100 G N 0.935 109.826 108.800 0.153 0.000 2.534 100 G HA2 0.031 4.039 3.960 0.080 0.000 0.217 100 G HA3 0.031 4.039 3.960 0.080 0.000 0.217 100 G C 1.283 176.323 174.900 0.235 0.000 1.128 100 G CA 1.064 46.330 45.100 0.276 0.000 0.784 100 G HN 0.552 nan 8.290 nan 0.000 0.542 101 T N 1.079 115.715 114.554 0.136 0.000 2.565 101 T HA -0.263 4.134 4.350 0.080 0.000 0.265 101 T C 2.259 176.999 174.700 0.067 0.000 1.082 101 T CA 1.948 64.098 62.100 0.084 0.000 1.173 101 T CB -0.180 68.701 68.868 0.021 0.000 0.864 101 T HN 0.396 nan 8.240 nan 0.000 0.425 102 K N 1.180 121.608 120.400 0.046 0.000 2.057 102 K HA 0.092 4.460 4.320 0.080 0.000 0.206 102 K C 2.371 178.971 176.600 -0.000 0.000 1.050 102 K CA 1.219 57.512 56.287 0.011 0.000 0.935 102 K CB -0.617 31.894 32.500 0.017 0.000 0.715 102 K HN 0.297 nan 8.250 nan 0.000 0.439 103 A N 0.227 123.090 122.820 0.071 0.000 1.908 103 A HA -0.171 4.197 4.320 0.080 0.000 0.218 103 A C 2.115 179.596 177.584 -0.172 0.000 1.181 103 A CA 1.643 53.743 52.037 0.105 0.000 0.627 103 A CB -0.921 18.295 19.000 0.360 0.000 0.818 103 A HN 0.510 nan 8.150 nan 0.000 0.445 104 F N 0.149 119.767 119.950 -0.553 0.000 2.146 104 F HA -0.113 4.448 4.527 0.057 0.000 0.298 104 F C 2.268 177.749 175.800 -0.532 0.000 1.096 104 F CA 1.818 59.178 58.000 -1.066 0.000 1.275 104 F CB -0.338 38.226 39.000 -0.726 0.000 1.008 104 F HN 0.146 nan 8.300 nan 0.000 0.480 105 M N -0.041 119.309 119.600 -0.416 0.000 2.159 105 M HA -0.197 4.331 4.480 0.080 0.000 0.263 105 M C 2.025 178.114 176.300 -0.352 0.000 1.063 105 M CA 1.809 56.865 55.300 -0.407 0.000 1.110 105 M CB -0.518 31.967 32.600 -0.192 0.000 1.374 105 M HN 0.207 nan 8.290 nan 0.000 0.411 106 E N 0.407 120.454 120.200 -0.255 0.000 2.072 106 E HA -0.131 4.267 4.350 0.080 0.000 0.191 106 E C 2.132 178.609 176.600 -0.206 0.000 0.985 106 E CA 1.204 57.499 56.400 -0.174 0.000 0.801 106 E CB -0.177 29.470 29.700 -0.089 0.000 0.750 106 E HN 0.499 nan 8.360 nan 0.000 0.452 107 A N 1.685 124.331 122.820 -0.289 0.000 1.902 107 A HA -0.164 4.204 4.320 0.080 0.000 0.217 107 A C 2.243 179.642 177.584 -0.308 0.000 1.181 107 A CA 1.013 52.904 52.037 -0.244 0.000 0.623 107 A CB -0.710 18.117 19.000 -0.287 0.000 0.818 107 A HN 0.131 nan 8.150 nan 0.000 0.443 108 L N -0.563 120.339 121.223 -0.534 0.000 2.012 108 L HA -0.201 4.187 4.340 0.080 0.000 0.210 108 L C 2.855 179.565 176.870 -0.266 0.000 1.073 108 L CA 1.670 56.222 54.840 -0.481 0.000 0.748 108 L CB -0.440 41.214 42.059 -0.674 0.000 0.891 108 L HN 0.352 nan 8.230 nan 0.000 0.431 109 S N -0.552 115.010 115.700 -0.231 0.000 2.419 109 S HA -0.138 4.380 4.470 0.080 0.000 0.233 109 S C 1.923 176.463 174.600 -0.100 0.000 1.016 109 S CA 1.125 59.240 58.200 -0.142 0.000 0.974 109 S CB -0.143 62.984 63.200 -0.122 0.000 0.786 109 S HN 0.513 nan 8.310 nan 0.000 0.492 110 A N -0.067 122.693 122.820 -0.100 0.000 2.167 110 A HA 0.454 4.822 4.320 0.080 0.000 0.214 110 A C 1.610 179.167 177.584 -0.044 0.000 1.151 110 A CA 1.069 53.071 52.037 -0.058 0.000 0.735 110 A CB -0.426 18.549 19.000 -0.042 0.000 0.802 110 A HN 0.830 nan 8.150 nan 0.000 0.467 111 G N -2.533 106.229 108.800 -0.062 0.000 2.183 111 G HA2 0.217 4.225 3.960 0.080 0.000 0.168 111 G HA3 0.217 4.225 3.960 0.080 0.000 0.168 111 G C 0.363 175.248 174.900 -0.025 0.000 1.008 111 G CA 0.022 45.102 45.100 -0.033 0.000 0.677 111 G HN 1.409 nan 8.290 nan 0.000 0.498 112 A N 0.365 123.152 122.820 -0.055 0.000 2.483 112 A HA 0.461 4.829 4.320 0.080 0.000 0.238 112 A C 0.507 178.076 177.584 -0.024 0.000 1.070 112 A CA 0.590 52.614 52.037 -0.022 0.000 0.770 112 A CB 0.290 19.261 19.000 -0.047 0.000 1.008 112 A HN 0.367 nan 8.150 nan 0.000 0.497 113 D N 1.633 122.065 120.400 0.053 0.000 2.389 113 D HA 0.122 4.810 4.640 0.080 0.000 0.247 113 D C 1.278 177.587 176.300 0.014 0.000 1.128 113 D CA -0.163 53.879 54.000 0.070 0.000 0.884 113 D CB 1.202 42.087 40.800 0.143 0.000 1.194 113 D HN 0.177 nan 8.370 nan 0.000 0.441 114 V N 3.408 123.180 119.914 -0.237 0.000 2.568 114 V HA -0.278 3.890 4.120 0.080 0.000 0.253 114 V C 2.491 178.560 176.094 -0.041 0.000 1.072 114 V CA 2.102 64.242 62.300 -0.268 0.000 1.084 114 V CB -0.770 30.439 31.823 -1.024 0.000 0.676 114 V HN 0.708 nan 8.190 nan 0.000 0.469 115 S N -0.499 115.191 115.700 -0.017 0.000 2.465 115 S HA -0.186 4.332 4.470 0.080 0.000 0.241 115 S C 1.760 176.410 174.600 0.084 0.000 1.000 115 S CA 1.436 59.674 58.200 0.063 0.000 0.964 115 S CB -0.579 62.689 63.200 0.115 0.000 0.763 115 S HN 0.584 nan 8.310 nan 0.000 0.512 116 M N 0.525 120.234 119.600 0.182 0.000 2.630 116 M HA 0.185 4.713 4.480 0.080 0.000 0.254 116 M C 1.926 178.341 176.300 0.192 0.000 1.092 116 M CA 0.463 55.919 55.300 0.260 0.000 1.087 116 M CB -0.502 32.361 32.600 0.440 0.000 1.453 116 M HN 0.416 nan 8.290 nan 0.000 0.509 117 I N 0.516 121.017 120.570 -0.115 0.000 2.181 117 I HA -0.297 3.921 4.170 0.080 0.000 0.247 117 I C 2.127 178.070 176.117 -0.291 0.000 1.081 117 I CA 1.906 62.758 61.300 -0.746 0.000 1.340 117 I CB -0.252 37.354 38.000 -0.656 0.000 1.036 117 I HN 0.318 nan 8.210 nan 0.000 0.417 118 G N -0.750 107.982 108.800 -0.112 0.000 2.422 118 G HA2 -0.250 3.758 3.960 0.080 0.000 0.218 118 G HA3 -0.250 3.758 3.960 0.080 0.000 0.218 118 G C 1.490 176.371 174.900 -0.030 0.000 1.140 118 G CA 0.506 45.572 45.100 -0.056 0.000 0.775 118 G HN 0.515 nan 8.290 nan 0.000 0.545 119 Q N -0.977 118.818 119.800 -0.009 0.000 2.369 119 Q HA 0.082 4.470 4.340 0.080 0.000 0.206 119 Q C 1.410 177.298 176.000 -0.185 0.000 0.963 119 Q CA 0.456 56.209 55.803 -0.084 0.000 0.894 119 Q CB -0.057 28.624 28.738 -0.095 0.000 0.965 119 Q HN 0.584 nan 8.270 nan 0.000 0.475 120 F N -0.902 119.003 119.950 -0.076 0.000 2.765 120 F HA 0.221 4.764 4.527 0.026 0.000 0.302 120 F C 1.383 177.151 175.800 -0.053 0.000 1.111 120 F CA 0.487 58.461 58.000 -0.043 0.000 1.359 120 F CB 0.812 39.796 39.000 -0.026 0.000 1.097 120 F HN 0.085 nan 8.300 nan 0.000 0.577 121 G N 0.664 109.494 108.800 0.050 0.000 2.147 121 G HA2 -0.261 3.747 3.960 0.080 0.000 0.244 121 G HA3 -0.261 3.747 3.960 0.080 0.000 0.244 121 G C 0.433 175.373 174.900 0.066 0.000 1.005 121 G CA 0.486 45.607 45.100 0.035 0.000 0.713 121 G HN 0.584 nan 8.290 nan 0.000 0.515 122 V N -3.043 116.902 119.914 0.050 0.000 2.991 122 V HA 0.682 4.850 4.120 0.080 0.000 0.355 122 V C 1.853 178.024 176.094 0.128 0.000 1.384 122 V CA 0.874 63.269 62.300 0.159 0.000 1.171 122 V CB 0.047 31.956 31.823 0.143 0.000 1.190 122 V HN 0.789 nan 8.190 nan 0.000 0.540 123 G N 0.741 109.556 108.800 0.024 0.000 2.479 123 G HA2 -0.283 3.725 3.960 0.080 0.000 0.220 123 G HA3 -0.283 3.725 3.960 0.080 0.000 0.220 123 G C 1.122 176.031 174.900 0.015 0.000 1.115 123 G CA 1.279 46.372 45.100 -0.012 0.000 0.757 123 G HN 0.630 nan 8.290 nan 0.000 0.560 124 F N 1.030 120.887 119.950 -0.155 0.000 2.095 124 F HA -0.144 4.428 4.527 0.075 0.000 0.298 124 F C 2.206 177.821 175.800 -0.308 0.000 1.104 124 F CA 1.218 59.033 58.000 -0.308 0.000 1.232 124 F CB -0.254 38.428 39.000 -0.529 0.000 0.987 124 F HN 0.215 nan 8.300 nan 0.000 0.475 125 Y N 0.674 120.995 120.300 0.035 0.000 2.639 125 Y HA -0.104 4.495 4.550 0.081 0.000 0.297 125 Y C 2.747 178.662 175.900 0.025 0.000 1.151 125 Y CA 0.826 58.961 58.100 0.058 0.000 1.335 125 Y CB -1.261 37.339 38.460 0.234 0.000 0.994 125 Y HN 0.251 nan 8.280 nan 0.000 0.548 126 S N 0.361 116.078 115.700 0.028 0.000 2.507 126 S HA -0.163 4.355 4.470 0.080 0.000 0.235 126 S C 1.819 176.409 174.600 -0.018 0.000 0.988 126 S CA 1.036 59.262 58.200 0.043 0.000 0.944 126 S CB -0.924 62.292 63.200 0.027 0.000 0.762 126 S HN 0.554 nan 8.310 nan 0.000 0.526 127 L N -1.868 119.219 121.223 -0.226 0.000 2.191 127 L HA 0.296 4.684 4.340 0.080 0.000 0.212 127 L C 1.715 178.326 176.870 -0.431 0.000 1.103 127 L CA 1.332 55.928 54.840 -0.406 0.000 0.769 127 L CB -1.474 40.183 42.059 -0.669 0.000 0.908 127 L HN 0.136 nan 8.230 nan 0.000 0.438 128 F N -0.081 119.794 119.950 -0.125 0.000 2.771 128 F HA 0.116 4.689 4.527 0.076 0.000 0.299 128 F C 1.919 177.684 175.800 -0.058 0.000 1.177 128 F CA 0.493 58.452 58.000 -0.068 0.000 1.450 128 F CB -0.583 38.414 39.000 -0.005 0.000 1.114 128 F HN 0.087 nan 8.300 nan 0.000 0.587 129 L N -0.588 120.661 121.223 0.044 0.000 2.156 129 L HA -0.102 4.286 4.340 0.080 0.000 0.208 129 L C 2.053 178.900 176.870 -0.037 0.000 1.095 129 L CA 1.032 55.902 54.840 0.050 0.000 0.770 129 L CB -0.290 41.822 42.059 0.088 0.000 0.914 129 L HN 0.183 nan 8.230 nan 0.000 0.439 130 V N -5.199 114.574 119.914 -0.234 0.000 3.556 130 V HA 0.542 4.710 4.120 0.080 0.000 0.287 130 V C 0.488 176.461 176.094 -0.202 0.000 1.422 130 V CA -0.006 62.131 62.300 -0.271 0.000 1.038 130 V CB 0.112 31.551 31.823 -0.640 0.000 0.850 130 V HN 0.102 nan 8.190 nan 0.000 0.437 131 A N 1.303 124.015 122.820 -0.180 0.000 2.401 131 A HA 0.748 5.116 4.320 0.080 0.000 0.310 131 A C -0.046 177.592 177.584 0.090 0.000 1.075 131 A CA 0.170 52.161 52.037 -0.076 0.000 0.746 131 A CB 1.672 20.566 19.000 -0.177 0.000 1.277 131 A HN 0.380 nan 8.150 nan 0.000 0.425 132 D N 0.071 120.562 120.400 0.152 0.000 2.369 132 D HA 0.201 4.889 4.640 0.080 0.000 0.211 132 D C 0.503 176.966 176.300 0.270 0.000 1.077 132 D CA 0.168 54.304 54.000 0.226 0.000 0.842 132 D CB 0.351 41.230 40.800 0.131 0.000 0.947 132 D HN 0.481 nan 8.370 nan 0.000 0.509 133 R N -0.294 120.350 120.500 0.239 0.000 2.643 133 R HA 0.622 5.010 4.340 0.080 0.000 0.269 133 R C -2.376 174.096 176.300 0.287 0.000 1.037 133 R CA -0.955 55.277 56.100 0.219 0.000 0.894 133 R CB 2.436 32.725 30.300 -0.018 0.000 1.238 133 R HN -0.042 nan 8.270 nan 0.000 0.459 134 V N 2.990 123.079 119.914 0.292 0.000 2.932 134 V HA 0.443 4.611 4.120 0.080 0.000 0.307 134 V C -1.733 174.612 176.094 0.418 0.000 1.147 134 V CA -0.436 62.061 62.300 0.329 0.000 0.951 134 V CB 2.475 34.353 31.823 0.092 0.000 1.031 134 V HN 0.885 nan 8.190 nan 0.000 0.426 135 Q N 3.743 123.812 119.800 0.447 0.000 2.330 135 Q HA 0.648 5.036 4.340 0.080 0.000 0.269 135 Q C -1.415 174.812 176.000 0.379 0.000 1.022 135 Q CA -0.636 55.421 55.803 0.423 0.000 0.796 135 Q CB 2.545 31.526 28.738 0.405 0.000 1.271 135 Q HN 0.647 nan 8.270 nan 0.000 0.450 136 V N 5.185 125.381 119.914 0.470 0.000 2.311 136 V HA 0.365 4.533 4.120 0.080 0.000 0.275 136 V C -0.342 175.891 176.094 0.232 0.000 1.022 136 V CA -0.392 62.084 62.300 0.293 0.000 0.830 136 V CB 0.801 32.724 31.823 0.168 0.000 1.012 136 V HN 0.648 nan 8.190 nan 0.000 0.452 137 I N 4.317 124.981 120.570 0.156 0.000 2.315 137 I HA 0.489 4.707 4.170 0.080 0.000 0.291 137 I C 0.324 176.490 176.117 0.082 0.000 1.006 137 I CA 0.413 61.792 61.300 0.132 0.000 1.265 137 I CB 1.532 39.597 38.000 0.108 0.000 1.387 137 I HN 0.563 nan 8.210 nan 0.000 0.475 138 S N 5.147 120.901 115.700 0.090 0.000 2.549 138 S HA 0.677 5.195 4.470 0.080 0.000 0.280 138 S C -1.011 173.629 174.600 0.067 0.000 1.109 138 S CA -0.701 57.527 58.200 0.046 0.000 0.905 138 S CB 1.411 64.613 63.200 0.003 0.000 1.081 138 S HN 0.492 nan 8.310 nan 0.000 0.477 139 K N 2.014 122.433 120.400 0.031 0.000 2.579 139 K HA 0.532 4.900 4.320 0.080 0.000 0.250 139 K C -0.904 175.703 176.600 0.011 0.000 0.952 139 K CA -0.290 56.020 56.287 0.038 0.000 0.857 139 K CB 1.504 34.020 32.500 0.027 0.000 1.123 139 K HN 0.469 nan 8.250 nan 0.000 0.433 140 S N 3.193 118.905 115.700 0.021 0.000 2.565 140 S HA 0.328 4.846 4.470 0.080 0.000 0.290 140 S C 0.542 175.147 174.600 0.009 0.000 1.150 140 S CA -0.574 57.624 58.200 -0.002 0.000 1.058 140 S CB 0.800 63.994 63.200 -0.011 0.000 1.032 140 S HN 0.626 nan 8.310 nan 0.000 0.510 141 N N 2.471 121.170 118.700 -0.002 0.000 2.348 141 N HA -0.079 4.709 4.740 0.080 0.000 0.185 141 N C 0.377 175.894 175.510 0.012 0.000 1.019 141 N CA 1.052 54.105 53.050 0.005 0.000 0.880 141 N CB -0.232 38.254 38.487 -0.002 0.000 0.965 141 N HN 0.636 nan 8.380 nan 0.000 0.437 142 D N -0.231 120.175 120.400 0.011 0.000 2.340 142 D HA 0.051 4.739 4.640 0.080 0.000 0.220 142 D C 0.008 176.327 176.300 0.032 0.000 1.039 142 D CA 0.561 54.570 54.000 0.014 0.000 0.866 142 D CB 0.423 41.224 40.800 0.001 0.000 0.913 142 D HN 0.183 nan 8.370 nan 0.000 0.523 143 D N -0.634 119.798 120.400 0.053 0.000 2.768 143 D HA 0.118 4.806 4.640 0.080 0.000 0.327 143 D C -0.507 175.871 176.300 0.130 0.000 1.302 143 D CA -0.474 53.588 54.000 0.103 0.000 0.897 143 D CB 1.386 42.255 40.800 0.114 0.000 1.420 143 D HN -0.296 nan 8.370 nan 0.000 0.494 144 E N 0.145 120.468 120.200 0.205 0.000 2.385 144 E HA 0.159 4.557 4.350 0.080 0.000 0.254 144 E C -0.178 176.495 176.600 0.122 0.000 1.228 144 E CA -0.464 55.996 56.400 0.101 0.000 0.956 144 E CB 0.576 30.268 29.700 -0.013 0.000 1.116 144 E HN 0.295 nan 8.360 nan 0.000 0.507 145 Q N 0.507 120.297 119.800 -0.017 0.000 2.286 145 Q HA 0.191 4.579 4.340 0.080 0.000 0.257 145 Q C -1.588 174.349 176.000 -0.105 0.000 0.941 145 Q CA 0.060 55.869 55.803 0.010 0.000 0.912 145 Q CB 0.384 29.116 28.738 -0.010 0.000 1.192 145 Q HN 0.359 nan 8.270 nan 0.000 0.410 146 Y N 2.520 122.855 120.300 0.059 0.000 2.536 146 Y HA 0.514 5.113 4.550 0.082 0.000 0.347 146 Y C -0.539 175.432 175.900 0.118 0.000 1.000 146 Y CA -0.881 57.272 58.100 0.087 0.000 1.051 146 Y CB 1.713 40.227 38.460 0.090 0.000 1.259 146 Y HN 0.488 nan 8.280 nan 0.000 0.468 147 I N 1.700 122.463 120.570 0.322 0.000 2.389 147 I HA 0.204 4.421 4.170 0.080 0.000 0.288 147 I C -1.281 175.062 176.117 0.377 0.000 0.999 147 I CA -0.492 60.984 61.300 0.293 0.000 1.129 147 I CB 1.188 39.314 38.000 0.210 0.000 1.288 147 I HN 0.562 nan 8.210 nan 0.000 0.444 148 W N 7.556 128.957 121.300 0.168 0.000 2.478 148 W HA 0.568 5.275 4.660 0.078 0.000 0.318 148 W C -0.595 176.045 176.519 0.201 0.000 1.062 148 W CA -0.299 57.148 57.345 0.170 0.000 1.210 148 W CB 1.146 30.630 29.460 0.040 0.000 1.325 148 W HN 0.468 nan 8.180 nan 0.000 0.496 149 E N 4.436 124.533 120.200 -0.171 0.000 2.292 149 E HA 0.512 4.910 4.350 0.080 0.000 0.272 149 E C -1.630 174.728 176.600 -0.404 0.000 0.881 149 E CA -0.670 55.645 56.400 -0.141 0.000 0.754 149 E CB 2.087 31.799 29.700 0.021 0.000 1.201 149 E HN 0.300 nan 8.360 nan 0.000 0.425 150 S N 2.405 118.004 115.700 -0.168 0.000 2.546 150 S HA 0.380 4.898 4.470 0.080 0.000 0.274 150 S C -1.077 173.684 174.600 0.267 0.000 1.121 150 S CA -0.719 57.525 58.200 0.074 0.000 0.887 150 S CB 0.879 64.238 63.200 0.264 0.000 1.094 150 S HN 0.630 nan 8.310 nan 0.000 0.474 151 N N 2.130 120.965 118.700 0.225 0.000 2.351 151 N HA 0.399 5.187 4.740 0.080 0.000 0.254 151 N C 0.519 176.081 175.510 0.086 0.000 1.241 151 N CA 0.208 53.372 53.050 0.190 0.000 0.883 151 N CB 0.386 38.919 38.487 0.077 0.000 1.202 151 N HN 1.312 nan 8.380 nan 0.000 0.512 152 A N -1.873 120.923 122.820 -0.041 0.000 3.153 152 A HA -0.098 4.269 4.320 0.080 0.000 0.265 152 A C 0.985 178.413 177.584 -0.259 0.000 1.212 152 A CA 1.049 52.775 52.037 -0.518 0.000 1.018 152 A CB -2.159 16.407 19.000 -0.723 0.000 1.130 152 A HN 0.777 nan 8.150 nan 0.000 0.873 153 G N -1.892 106.882 108.800 -0.044 0.000 2.563 153 G HA2 0.521 4.529 3.960 0.080 0.000 0.283 153 G HA3 0.521 4.529 3.960 0.080 0.000 0.283 153 G C 1.159 176.122 174.900 0.104 0.000 1.309 153 G CA 0.046 45.154 45.100 0.013 0.000 1.022 153 G HN 1.399 nan 8.290 nan 0.000 0.501 154 G N -1.136 107.747 108.800 0.139 0.000 2.848 154 G HA2 0.312 4.320 3.960 0.080 0.000 0.208 154 G HA3 0.312 4.320 3.960 0.080 0.000 0.208 154 G C 0.741 175.910 174.900 0.450 0.000 1.152 154 G CA 1.203 46.456 45.100 0.254 0.000 0.789 154 G HN 1.081 nan 8.290 nan 0.000 0.531 155 S N -0.589 115.337 115.700 0.378 0.000 2.595 155 S HA 0.808 5.326 4.470 0.080 0.000 0.281 155 S C -0.837 173.843 174.600 0.133 0.000 1.117 155 S CA -1.090 57.200 58.200 0.151 0.000 0.873 155 S CB 2.119 65.304 63.200 -0.026 0.000 1.108 155 S HN 0.550 nan 8.310 nan 0.000 0.477 156 F N -0.785 119.021 119.950 -0.239 0.000 2.620 156 F HA 0.906 5.480 4.527 0.079 0.000 0.320 156 F C -0.387 175.290 175.800 -0.206 0.000 1.069 156 F CA -0.650 57.132 58.000 -0.364 0.000 0.953 156 F CB 1.333 39.812 39.000 -0.868 0.000 1.322 156 F HN 0.811 nan 8.300 nan 0.000 0.479 157 T N -0.562 113.987 114.554 -0.009 0.000 2.924 157 T HA 0.821 5.219 4.350 0.080 0.000 0.291 157 T C -1.447 173.394 174.700 0.234 0.000 1.045 157 T CA -0.806 61.334 62.100 0.066 0.000 1.015 157 T CB 1.674 70.548 68.868 0.010 0.000 1.103 157 T HN 0.759 nan 8.240 nan 0.000 0.496 158 V N 2.003 122.123 119.914 0.343 0.000 2.577 158 V HA 0.666 4.834 4.120 0.080 0.000 0.303 158 V C -0.448 175.857 176.094 0.352 0.000 1.042 158 V CA -0.630 61.907 62.300 0.394 0.000 0.872 158 V CB 2.049 34.128 31.823 0.427 0.000 0.998 158 V HN 1.224 nan 8.190 nan 0.000 0.423 159 T N 4.977 119.739 114.554 0.346 0.000 2.916 159 T HA 0.488 4.886 4.350 0.080 0.000 0.298 159 T C -0.638 174.180 174.700 0.197 0.000 1.031 159 T CA -0.523 61.731 62.100 0.257 0.000 0.993 159 T CB 1.814 70.767 68.868 0.142 0.000 1.045 159 T HN 0.495 nan 8.240 nan 0.000 0.454 160 L N 3.098 124.329 121.223 0.013 0.000 2.540 160 L HA 0.198 4.585 4.340 0.080 0.000 0.276 160 L C 0.197 176.933 176.870 -0.224 0.000 1.212 160 L CA 0.180 54.737 54.840 -0.472 0.000 0.893 160 L CB 0.106 41.959 42.059 -0.343 0.000 1.138 160 L HN 0.561 nan 8.230 nan 0.000 0.491 161 D N 4.654 124.905 120.400 -0.247 0.000 2.339 161 D HA 0.064 4.752 4.640 0.080 0.000 0.256 161 D C 0.361 176.618 176.300 -0.072 0.000 1.214 161 D CA 0.142 54.090 54.000 -0.087 0.000 0.877 161 D CB 0.752 41.528 40.800 -0.040 0.000 1.111 161 D HN 0.738 nan 8.370 nan 0.000 0.478 162 E N 2.857 123.038 120.200 -0.032 0.000 2.759 162 E HA 0.012 4.410 4.350 0.080 0.000 0.220 162 E C 0.489 177.090 176.600 0.001 0.000 0.974 162 E CA -0.021 56.366 56.400 -0.021 0.000 1.148 162 E CB -0.223 29.464 29.700 -0.021 0.000 1.059 162 E HN 0.250 nan 8.360 nan 0.000 0.493 163 V N -2.858 117.064 119.914 0.014 0.000 3.426 163 V HA 0.417 4.585 4.120 0.080 0.000 0.279 163 V C 0.177 176.292 176.094 0.035 0.000 1.544 163 V CA -0.432 61.884 62.300 0.027 0.000 1.017 163 V CB -0.064 31.782 31.823 0.038 0.000 0.821 163 V HN -0.028 nan 8.190 nan 0.000 0.432 164 N N 2.224 120.944 118.700 0.035 0.000 2.459 164 N HA 0.349 5.137 4.740 0.080 0.000 0.288 164 N C -0.439 175.089 175.510 0.030 0.000 1.186 164 N CA -0.356 52.718 53.050 0.040 0.000 0.917 164 N CB 1.519 40.038 38.487 0.054 0.000 1.219 164 N HN 0.698 nan 8.380 nan 0.000 0.525 165 E N 0.485 120.704 120.200 0.031 0.000 2.437 165 E HA 0.025 4.423 4.350 0.080 0.000 0.263 165 E C -0.421 176.196 176.600 0.028 0.000 1.030 165 E CA -0.163 56.254 56.400 0.028 0.000 0.934 165 E CB 0.583 30.301 29.700 0.030 0.000 0.943 165 E HN 0.124 nan 8.360 nan 0.000 0.444 166 R N 2.086 122.601 120.500 0.024 0.000 2.442 166 R HA 0.212 4.600 4.340 0.080 0.000 0.291 166 R C -0.164 176.156 176.300 0.034 0.000 1.069 166 R CA -0.464 55.650 56.100 0.024 0.000 1.022 166 R CB 0.174 30.485 30.300 0.018 0.000 0.976 166 R HN 0.559 nan 8.270 nan 0.000 0.443 167 I N 2.296 122.887 120.570 0.034 0.000 2.331 167 I HA 0.139 4.357 4.170 0.080 0.000 0.292 167 I C 1.715 177.851 176.117 0.032 0.000 0.998 167 I CA -0.178 61.147 61.300 0.041 0.000 1.267 167 I CB 1.054 39.073 38.000 0.033 0.000 1.386 167 I HN 0.699 nan 8.210 nan 0.000 0.476 168 G N 6.596 115.421 108.800 0.042 0.000 2.446 168 G HA2 -0.142 3.866 3.960 0.080 0.000 0.217 168 G HA3 -0.142 3.866 3.960 0.080 0.000 0.217 168 G C 0.831 175.738 174.900 0.012 0.000 1.168 168 G CA 0.442 45.560 45.100 0.031 0.000 0.771 168 G HN 0.578 nan 8.290 nan 0.000 0.551 169 R N -1.950 118.547 120.500 -0.004 0.000 2.644 169 R HA 0.506 4.894 4.340 0.080 0.000 0.257 169 R C -0.427 175.830 176.300 -0.072 0.000 1.082 169 R CA 0.259 56.340 56.100 -0.032 0.000 0.927 169 R CB 0.760 31.037 30.300 -0.040 0.000 1.258 169 R HN 0.900 nan 8.270 nan 0.000 0.459 170 G N 0.867 109.622 108.800 -0.075 0.000 2.298 170 G HA2 0.035 4.043 3.960 0.080 0.000 0.309 170 G HA3 0.035 4.043 3.960 0.080 0.000 0.309 170 G C -1.503 173.352 174.900 -0.076 0.000 1.279 170 G CA -0.390 44.643 45.100 -0.113 0.000 1.042 170 G HN 0.613 nan 8.290 nan 0.000 0.480 171 T N 0.061 114.563 114.554 -0.086 0.000 2.909 171 T HA 0.688 5.086 4.350 0.080 0.000 0.299 171 T C -0.530 174.154 174.700 -0.026 0.000 1.073 171 T CA -0.363 61.706 62.100 -0.051 0.000 0.999 171 T CB 1.753 70.576 68.868 -0.076 0.000 1.098 171 T HN 0.657 nan 8.240 nan 0.000 0.477 172 I N 2.611 123.187 120.570 0.011 0.000 2.418 172 I HA 0.362 4.580 4.170 0.080 0.000 0.287 172 I C -1.190 174.954 176.117 0.046 0.000 1.008 172 I CA -0.870 60.447 61.300 0.029 0.000 1.104 172 I CB 1.732 39.758 38.000 0.044 0.000 1.264 172 I HN 0.301 nan 8.210 nan 0.000 0.438 173 L N 6.982 128.226 121.223 0.036 0.000 2.259 173 L HA 0.367 4.755 4.340 0.080 0.000 0.288 173 L C 0.323 177.203 176.870 0.017 0.000 1.051 173 L CA -0.009 54.860 54.840 0.048 0.000 0.824 173 L CB 0.676 42.751 42.059 0.027 0.000 1.206 173 L HN 0.446 nan 8.230 nan 0.000 0.429 174 R N 5.082 125.602 120.500 0.033 0.000 2.287 174 R HA 0.425 4.813 4.340 0.080 0.000 0.327 174 R C -1.168 175.062 176.300 -0.117 0.000 1.109 174 R CA -0.449 55.610 56.100 -0.068 0.000 1.013 174 R CB 0.164 30.436 30.300 -0.047 0.000 1.126 174 R HN 0.558 nan 8.270 nan 0.000 0.503 175 L N 5.422 126.540 121.223 -0.175 0.000 2.276 175 L HA 0.344 4.732 4.340 0.080 0.000 0.286 175 L C -0.526 176.201 176.870 -0.240 0.000 1.061 175 L CA -0.531 54.217 54.840 -0.153 0.000 0.807 175 L CB 0.761 42.711 42.059 -0.182 0.000 1.177 175 L HN 0.520 nan 8.230 nan 0.000 0.429 176 F N 3.994 123.920 119.950 -0.040 0.000 2.351 176 F HA 0.322 4.897 4.527 0.078 0.000 0.362 176 F C 0.541 176.324 175.800 -0.027 0.000 1.131 176 F CA -0.465 57.529 58.000 -0.010 0.000 1.187 176 F CB 0.277 39.288 39.000 0.018 0.000 1.434 176 F HN 0.289 nan 8.300 nan 0.000 0.553 177 L N 3.358 124.611 121.223 0.049 0.000 2.506 177 L HA 0.015 4.403 4.340 0.080 0.000 0.281 177 L C 0.706 177.613 176.870 0.063 0.000 1.228 177 L CA 0.008 54.861 54.840 0.021 0.000 0.850 177 L CB 0.232 42.301 42.059 0.018 0.000 1.110 177 L HN 0.491 nan 8.230 nan 0.000 0.496 178 K N 1.437 121.864 120.400 0.046 0.000 2.219 178 K HA -0.003 4.365 4.320 0.080 0.000 0.258 178 K C 0.570 177.204 176.600 0.056 0.000 1.008 178 K CA -0.607 55.715 56.287 0.058 0.000 0.928 178 K CB 0.581 33.112 32.500 0.052 0.000 0.983 178 K HN 0.460 nan 8.250 nan 0.000 0.484 179 D N 1.467 121.898 120.400 0.051 0.000 2.221 179 D HA -0.156 4.532 4.640 0.080 0.000 0.204 179 D C 0.915 177.237 176.300 0.037 0.000 0.982 179 D CA 1.331 55.356 54.000 0.043 0.000 0.857 179 D CB 0.003 40.825 40.800 0.037 0.000 0.934 179 D HN 0.586 nan 8.370 nan 0.000 0.475 180 D N -0.586 119.838 120.400 0.041 0.000 2.340 180 D HA -0.051 4.637 4.640 0.080 0.000 0.217 180 D C 0.712 177.041 176.300 0.048 0.000 1.081 180 D CA 0.147 54.169 54.000 0.036 0.000 0.842 180 D CB 0.073 40.895 40.800 0.036 0.000 0.934 180 D HN 0.038 nan 8.370 nan 0.000 0.511 181 Q N 0.375 120.216 119.800 0.069 0.000 2.157 181 Q HA 0.276 4.664 4.340 0.080 0.000 0.229 181 Q C 1.615 177.686 176.000 0.118 0.000 0.827 181 Q CA -0.133 55.748 55.803 0.130 0.000 1.055 181 Q CB 0.949 29.790 28.738 0.172 0.000 1.157 181 Q HN 0.366 nan 8.270 nan 0.000 0.482 182 L N 0.837 122.084 121.223 0.039 0.000 2.622 182 L HA -0.101 4.287 4.340 0.080 0.000 0.233 182 L C 2.122 178.973 176.870 -0.032 0.000 1.156 182 L CA 0.818 55.673 54.840 0.024 0.000 0.866 182 L CB -0.299 41.769 42.059 0.015 0.000 0.980 182 L HN 0.331 nan 8.230 nan 0.000 0.448 183 E N -0.120 119.991 120.200 -0.149 0.000 2.338 183 E HA -0.227 4.171 4.350 0.080 0.000 0.197 183 E C 1.116 177.533 176.600 -0.305 0.000 1.007 183 E CA 1.009 57.249 56.400 -0.268 0.000 0.849 183 E CB -0.246 29.210 29.700 -0.406 0.000 0.774 183 E HN 0.490 nan 8.360 nan 0.000 0.506 184 Y N 0.697 121.036 120.300 0.066 0.000 2.477 184 Y HA 0.198 4.798 4.550 0.082 0.000 0.303 184 Y C 1.535 177.478 175.900 0.072 0.000 1.202 184 Y CA 0.251 58.414 58.100 0.104 0.000 1.282 184 Y CB 0.133 38.704 38.460 0.184 0.000 1.071 184 Y HN 0.058 nan 8.280 nan 0.000 0.510 185 L N -0.786 120.500 121.223 0.104 0.000 2.556 185 L HA 0.123 4.511 4.340 0.080 0.000 0.226 185 L C 0.341 177.236 176.870 0.041 0.000 1.089 185 L CA 0.228 55.109 54.840 0.069 0.000 0.864 185 L CB 0.182 42.264 42.059 0.039 0.000 1.067 185 L HN 0.044 nan 8.230 nan 0.000 0.477 186 E N 0.815 121.026 120.200 0.019 0.000 2.259 186 E HA -0.042 4.356 4.350 0.080 0.000 0.281 186 E C 0.581 177.190 176.600 0.016 0.000 1.037 186 E CA -0.108 56.294 56.400 0.003 0.000 0.854 186 E CB 1.319 31.003 29.700 -0.026 0.000 1.051 186 E HN 0.104 nan 8.360 nan 0.000 0.409 187 E N 3.611 123.819 120.200 0.013 0.000 2.070 187 E HA -0.347 4.051 4.350 0.080 0.000 0.197 187 E C 2.186 178.794 176.600 0.013 0.000 1.004 187 E CA 2.195 58.604 56.400 0.016 0.000 0.805 187 E CB 0.064 29.769 29.700 0.008 0.000 0.744 187 E HN 0.489 nan 8.360 nan 0.000 0.451 188 K N 1.112 121.514 120.400 0.003 0.000 2.032 188 K HA -0.193 4.175 4.320 0.080 0.000 0.209 188 K C 2.031 178.633 176.600 0.005 0.000 1.048 188 K CA 1.802 58.089 56.287 -0.001 0.000 0.927 188 K CB -0.824 31.671 32.500 -0.009 0.000 0.712 188 K HN 0.079 nan 8.250 nan 0.000 0.441 189 R N 0.567 121.066 120.500 -0.002 0.000 2.083 189 R HA 0.049 4.437 4.340 0.080 0.000 0.237 189 R C 2.226 178.565 176.300 0.066 0.000 1.137 189 R CA 1.892 57.993 56.100 0.003 0.000 0.951 189 R CB -0.760 29.498 30.300 -0.069 0.000 0.851 189 R HN 0.560 nan 8.270 nan 0.000 0.434 190 I N 0.483 121.104 120.570 0.085 0.000 2.208 190 I HA -0.308 3.909 4.170 0.080 0.000 0.245 190 I C 2.263 178.417 176.117 0.062 0.000 1.097 190 I CA 1.617 62.985 61.300 0.112 0.000 1.363 190 I CB -0.282 37.778 38.000 0.099 0.000 1.051 190 I HN 0.201 nan 8.210 nan 0.000 0.413 191 K N 0.747 121.168 120.400 0.036 0.000 2.057 191 K HA -0.226 4.142 4.320 0.080 0.000 0.207 191 K C 2.012 178.617 176.600 0.009 0.000 1.049 191 K CA 1.951 58.248 56.287 0.016 0.000 0.931 191 K CB -0.148 32.355 32.500 0.006 0.000 0.714 191 K HN 0.536 nan 8.250 nan 0.000 0.440 192 E N 0.399 120.609 120.200 0.016 0.000 2.107 192 E HA -0.122 4.276 4.350 0.080 0.000 0.191 192 E C 1.911 178.521 176.600 0.016 0.000 0.982 192 E CA 1.055 57.459 56.400 0.006 0.000 0.809 192 E CB -0.304 29.401 29.700 0.008 0.000 0.756 192 E HN -0.041 nan 8.360 nan 0.000 0.459 193 V N 1.675 121.625 119.914 0.059 0.000 2.343 193 V HA -0.244 3.924 4.120 0.080 0.000 0.247 193 V C 2.393 178.519 176.094 0.052 0.000 1.051 193 V CA 1.636 63.992 62.300 0.092 0.000 1.036 193 V CB -0.447 31.453 31.823 0.129 0.000 0.654 193 V HN 0.275 nan 8.190 nan 0.000 0.451 194 I N -0.343 120.238 120.570 0.017 0.000 2.142 194 I HA -0.252 3.965 4.170 0.080 0.000 0.240 194 I C 2.547 178.652 176.117 -0.019 0.000 1.078 194 I CA 1.681 62.980 61.300 -0.003 0.000 1.343 194 I CB -0.409 37.588 38.000 -0.006 0.000 1.046 194 I HN 0.245 nan 8.210 nan 0.000 0.405 195 K N 0.243 120.622 120.400 -0.035 0.000 2.103 195 K HA -0.221 4.147 4.320 0.080 0.000 0.207 195 K C 2.255 178.795 176.600 -0.101 0.000 1.048 195 K CA 1.251 57.499 56.287 -0.065 0.000 0.930 195 K CB -0.246 32.218 32.500 -0.059 0.000 0.716 195 K HN 0.242 nan 8.250 nan 0.000 0.444 196 R N 0.497 120.919 120.500 -0.130 0.000 2.066 196 R HA -0.108 4.280 4.340 0.080 0.000 0.232 196 R C 1.040 177.108 176.300 -0.387 0.000 1.131 196 R CA 1.369 57.294 56.100 -0.292 0.000 0.955 196 R CB 0.105 30.165 30.300 -0.401 0.000 0.851 196 R HN 0.347 nan 8.270 nan 0.000 0.432 197 H N -1.419 117.642 119.070 -0.014 0.000 2.486 197 H HA 0.312 4.917 4.556 0.082 0.000 0.284 197 H C -0.477 174.848 175.328 -0.006 0.000 1.103 197 H CA -0.044 56.003 56.048 -0.003 0.000 1.089 197 H CB 1.059 30.817 29.762 -0.006 0.000 1.603 197 H HN 0.029 nan 8.280 nan 0.000 0.557 198 S N 0.820 116.549 115.700 0.048 0.000 2.606 198 S HA 0.006 4.524 4.470 0.080 0.000 0.156 198 S C 1.061 175.633 174.600 -0.047 0.000 1.308 198 S CA -0.493 57.723 58.200 0.027 0.000 1.228 198 S CB 1.062 64.275 63.200 0.021 0.000 1.568 198 S HN 0.573 nan 8.310 nan 0.000 0.397 199 E N 0.803 120.929 120.200 -0.124 0.000 2.340 199 E HA 0.099 4.497 4.350 0.080 0.000 0.194 199 E C -0.409 175.897 176.600 -0.490 0.000 0.996 199 E CA 0.553 56.741 56.400 -0.354 0.000 0.869 199 E CB 0.161 29.529 29.700 -0.552 0.000 0.835 199 E HN 0.483 nan 8.360 nan 0.000 0.493 200 F N 1.665 121.611 119.950 -0.007 0.000 2.883 200 F HA 0.294 4.869 4.527 0.079 0.000 0.312 200 F C -0.565 175.223 175.800 -0.021 0.000 1.246 200 F CA -0.504 57.486 58.000 -0.017 0.000 1.238 200 F CB 1.130 40.122 39.000 -0.015 0.000 1.195 200 F HN -0.205 nan 8.300 nan 0.000 0.526 201 V N 1.052 121.007 119.914 0.069 0.000 2.394 201 V HA 0.406 4.574 4.120 0.080 0.000 0.282 201 V C 1.025 177.099 176.094 -0.033 0.000 1.031 201 V CA -0.359 61.971 62.300 0.052 0.000 0.881 201 V CB 1.343 33.206 31.823 0.068 0.000 0.982 201 V HN 0.497 nan 8.190 nan 0.000 0.451 202 A N 4.389 127.107 122.820 -0.171 0.000 2.209 202 A HA 0.103 4.471 4.320 0.080 0.000 0.212 202 A C 0.438 177.677 177.584 -0.574 0.000 1.158 202 A CA 0.927 52.715 52.037 -0.413 0.000 0.742 202 A CB -0.239 18.399 19.000 -0.603 0.000 0.790 202 A HN 0.709 nan 8.150 nan 0.000 0.472 203 Y N -0.403 119.917 120.300 0.033 0.000 2.487 203 Y HA 0.490 5.087 4.550 0.079 0.000 0.337 203 Y C -2.210 173.719 175.900 0.048 0.000 1.076 203 Y CA -3.268 54.856 58.100 0.041 0.000 1.115 203 Y CB 0.699 39.179 38.460 0.033 0.000 1.235 203 Y HN -0.030 nan 8.280 nan 0.000 0.468 204 P HA 0.180 nan 4.420 nan 0.000 0.271 204 P C -0.678 176.719 177.300 0.162 0.000 1.216 204 P CA 0.328 63.516 63.100 0.147 0.000 0.771 204 P CB 0.890 32.670 31.700 0.133 0.000 0.864 205 I N 3.452 124.084 120.570 0.103 0.000 2.330 205 I HA 0.180 4.398 4.170 0.080 0.000 0.286 205 I C 0.555 176.711 176.117 0.066 0.000 1.025 205 I CA -0.456 60.900 61.300 0.093 0.000 1.197 205 I CB 0.758 38.794 38.000 0.060 0.000 1.358 205 I HN 0.190 nan 8.210 nan 0.000 0.467 206 Q N 5.743 125.588 119.800 0.075 0.000 2.257 206 Q HA 0.522 4.910 4.340 0.080 0.000 0.255 206 Q C -0.941 175.074 176.000 0.025 0.000 0.920 206 Q CA -0.801 55.019 55.803 0.029 0.000 0.927 206 Q CB 2.577 31.305 28.738 -0.016 0.000 1.229 206 Q HN 0.418 nan 8.270 nan 0.000 0.433 207 L N 3.076 124.305 121.223 0.011 0.000 2.296 207 L HA 0.409 4.797 4.340 0.080 0.000 0.286 207 L C -1.219 175.652 176.870 0.001 0.000 1.023 207 L CA -0.617 54.231 54.840 0.013 0.000 0.812 207 L CB 1.744 43.812 42.059 0.014 0.000 1.223 207 L HN 0.436 nan 8.230 nan 0.000 0.421 208 V N 6.305 126.221 119.914 0.003 0.000 2.364 208 V HA 0.454 4.622 4.120 0.080 0.000 0.272 208 V C -0.169 175.924 176.094 -0.001 0.000 1.036 208 V CA -0.489 61.807 62.300 -0.006 0.000 0.880 208 V CB 1.339 33.157 31.823 -0.008 0.000 0.991 208 V HN 0.561 nan 8.190 nan 0.000 0.460 209 V N 3.926 123.837 119.914 -0.005 0.000 2.555 209 V HA 0.509 4.677 4.120 0.080 0.000 0.302 209 V C 0.210 176.302 176.094 -0.004 0.000 1.038 209 V CA -0.482 61.817 62.300 -0.002 0.000 0.887 209 V CB 2.243 34.064 31.823 -0.002 0.000 0.991 209 V HN 0.850 nan 8.190 nan 0.000 0.434 210 T N 4.745 119.298 114.554 -0.002 0.000 2.756 210 T HA 0.575 4.973 4.350 0.080 0.000 0.290 210 T C -0.510 174.189 174.700 -0.002 0.000 0.985 210 T CA -0.740 61.358 62.100 -0.003 0.000 0.955 210 T CB 0.770 69.637 68.868 -0.001 0.000 0.930 210 T HN 0.676 nan 8.240 nan 0.000 0.451 211 K N 1.932 122.330 120.400 -0.004 0.000 2.345 211 K HA 0.475 4.843 4.320 0.080 0.000 0.255 211 K C -0.335 176.263 176.600 -0.003 0.000 0.934 211 K CA -0.956 55.329 56.287 -0.003 0.000 0.801 211 K CB 1.929 34.427 32.500 -0.004 0.000 1.137 211 K HN 0.572 nan 8.250 nan 0.000 0.424 212 E N 2.407 122.605 120.200 -0.002 0.000 2.344 212 E HA 0.098 4.496 4.350 0.080 0.000 0.270 212 E C -0.726 175.873 176.600 -0.003 0.000 1.021 212 E CA -0.615 55.784 56.400 -0.002 0.000 0.887 212 E CB 0.688 30.387 29.700 -0.001 0.000 0.997 212 E HN 0.334 nan 8.360 nan 0.000 0.429 213 V N 5.164 125.077 119.914 -0.003 0.000 2.508 213 V HA 0.024 4.192 4.120 0.080 0.000 0.281 213 V C 0.058 176.151 176.094 -0.002 0.000 1.041 213 V CA -0.304 61.995 62.300 -0.003 0.000 1.016 213 V CB 0.735 32.556 31.823 -0.003 0.000 0.984 213 V HN 0.781 nan 8.190 nan 0.000 0.478 214 E N 0.000 120.198 120.200 -0.003 0.000 2.725 214 E HA 0.000 4.398 4.350 0.080 0.000 0.291 214 E CA 0.000 56.398 56.400 -0.002 0.000 0.976 214 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 214 E HN 0.000 nan 8.360 nan 0.000 0.440