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 1znx_1_A DATA FIRST_RESID 20 DATA SEQUENCE VGRVVVLSGP SAVGKSTVVR cLRERIPNLH FSVSATTRAP RPGEVDGVDY DATA SEQUENCE HFIDPTRFQQ LIDQGELLEW AEIHGGLHRS GTLAQPVRAA AATGVPVLIE DATA SEQUENCE VDLAGARAIK KTMPEAVTVF LAPPSWQDLQ ARLIGRGTET ADVIQRRLDT DATA SEQUENCE ARIELAAQGD FDKVVVNRRL ESAcAELVSL LV 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 20 V HA 0.000 nan 4.120 nan 0.000 0.244 20 V C 0.000 176.101 176.094 0.012 0.000 1.182 20 V CA 0.000 62.304 62.300 0.007 0.000 1.235 20 V CB 0.000 31.827 31.823 0.006 0.000 1.184 21 G N 2.313 111.122 108.800 0.015 0.000 2.467 21 G HA2 0.542 4.504 3.960 0.003 0.000 0.257 21 G HA3 0.542 4.504 3.960 0.003 0.000 0.257 21 G C -0.237 174.679 174.900 0.027 0.000 1.227 21 G CA -0.406 44.708 45.100 0.024 0.000 0.835 21 G HN 0.709 nan 8.290 nan 0.000 0.556 22 R N -0.201 120.318 120.500 0.032 0.000 2.490 22 R HA 0.346 4.687 4.340 0.003 0.000 0.280 22 R C -0.369 175.957 176.300 0.044 0.000 1.077 22 R CA -0.272 55.849 56.100 0.035 0.000 1.065 22 R CB 1.237 31.558 30.300 0.035 0.000 1.003 22 R HN 0.266 nan 8.270 nan 0.000 0.470 23 V N 4.018 123.956 119.914 0.041 0.000 2.370 23 V HA 0.302 4.423 4.120 0.003 0.000 0.283 23 V C -0.322 175.801 176.094 0.049 0.000 1.023 23 V CA -0.677 61.651 62.300 0.047 0.000 0.857 23 V CB 1.635 33.480 31.823 0.037 0.000 0.985 23 V HN 0.424 nan 8.190 nan 0.000 0.443 24 V N 5.677 125.628 119.914 0.060 0.000 2.495 24 V HA 0.474 4.596 4.120 0.003 0.000 0.298 24 V C -0.228 175.912 176.094 0.077 0.000 1.031 24 V CA -0.587 61.755 62.300 0.069 0.000 0.871 24 V CB 2.234 34.101 31.823 0.073 0.000 0.988 24 V HN 0.617 nan 8.190 nan 0.000 0.432 25 V N 6.199 126.164 119.914 0.086 0.000 2.347 25 V HA 0.417 4.539 4.120 0.003 0.000 0.280 25 V C -0.167 176.015 176.094 0.146 0.000 1.021 25 V CA -0.472 61.887 62.300 0.098 0.000 0.847 25 V CB 1.608 33.478 31.823 0.077 0.000 0.990 25 V HN 0.640 nan 8.190 nan 0.000 0.444 26 L N 4.543 125.842 121.223 0.127 0.000 2.287 26 L HA 0.697 5.038 4.340 0.003 0.000 0.287 26 L C -0.033 176.887 176.870 0.084 0.000 1.022 26 L CA 0.486 55.388 54.840 0.104 0.000 0.814 26 L CB 1.586 43.692 42.059 0.079 0.000 1.217 26 L HN 0.811 nan 8.230 nan 0.000 0.420 27 S N 2.652 118.379 115.700 0.044 0.000 2.840 27 S HA 1.021 5.492 4.470 0.003 0.000 0.307 27 S C -0.454 173.896 174.600 -0.416 0.000 1.180 27 S CA 0.133 58.294 58.200 -0.064 0.000 0.846 27 S CB 2.048 65.333 63.200 0.142 0.000 1.233 27 S HN 1.004 nan 8.310 nan 0.000 0.548 28 G N 0.681 109.138 108.800 -0.571 0.000 2.327 28 G HA2 0.399 4.361 3.960 0.003 0.000 0.291 28 G HA3 0.399 4.361 3.960 0.003 0.000 0.291 28 G C -3.526 171.050 174.900 -0.540 0.000 1.290 28 G CA -0.706 43.791 45.100 -1.006 0.000 0.857 28 G HN 0.564 nan 8.290 nan 0.000 0.520 29 P HA 0.222 nan 4.420 nan 0.000 0.267 29 P C 1.031 178.281 177.300 -0.083 0.000 1.200 29 P CA 0.195 63.223 63.100 -0.119 0.000 0.772 29 P CB 0.828 32.505 31.700 -0.037 0.000 0.855 30 S N 1.685 117.371 115.700 -0.023 0.000 2.461 30 S HA -0.126 4.345 4.470 0.003 0.000 0.249 30 S C 1.049 175.639 174.600 -0.016 0.000 1.012 30 S CA 1.701 59.896 58.200 -0.008 0.000 0.982 30 S CB -0.535 62.675 63.200 0.017 0.000 0.764 30 S HN 0.703 nan 8.310 nan 0.000 0.506 31 A N -0.279 122.523 122.820 -0.030 0.000 3.455 31 A HA 0.509 4.831 4.320 0.003 0.000 0.225 31 A C 0.265 177.817 177.584 -0.054 0.000 1.052 31 A CA -0.414 51.601 52.037 -0.036 0.000 1.005 31 A CB 0.142 19.128 19.000 -0.023 0.000 1.318 31 A HN 0.134 nan 8.150 nan 0.000 0.639 32 V N 0.433 120.301 119.914 -0.076 0.000 3.649 32 V HA 0.407 4.528 4.120 0.003 0.000 0.275 32 V C 1.146 177.196 176.094 -0.075 0.000 1.281 32 V CA 1.548 63.799 62.300 -0.081 0.000 1.143 32 V CB -0.207 31.555 31.823 -0.102 0.000 0.892 32 V HN 1.941 nan 8.190 nan 0.000 0.441 33 G N 1.009 109.769 108.800 -0.066 0.000 3.316 33 G HA2 -0.215 3.746 3.960 0.003 0.000 0.445 33 G HA3 -0.215 3.746 3.960 0.003 0.000 0.445 33 G C 0.052 174.916 174.900 -0.060 0.000 1.002 33 G CA 0.353 45.420 45.100 -0.055 0.000 0.818 33 G HN 0.446 nan 8.290 nan 0.000 0.404 34 K N 1.030 121.398 120.400 -0.053 0.000 2.435 34 K HA 0.222 4.544 4.320 0.003 0.000 0.199 34 K C 2.585 179.151 176.600 -0.056 0.000 1.153 34 K CA 0.639 56.894 56.287 -0.054 0.000 0.974 34 K CB 0.345 32.816 32.500 -0.049 0.000 0.997 34 K HN 0.606 nan 8.250 nan 0.000 0.547 35 S N 0.697 116.367 115.700 -0.051 0.000 2.399 35 S HA -0.147 4.325 4.470 0.003 0.000 0.231 35 S C 1.953 176.502 174.600 -0.085 0.000 1.022 35 S CA 2.105 60.264 58.200 -0.067 0.000 0.983 35 S CB -0.397 62.777 63.200 -0.042 0.000 0.803 35 S HN 0.400 nan 8.310 nan 0.000 0.480 36 T N -0.902 113.611 114.554 -0.067 0.000 2.985 36 T HA 0.119 4.471 4.350 0.003 0.000 0.266 36 T C 1.747 176.404 174.700 -0.072 0.000 1.076 36 T CA 0.969 63.029 62.100 -0.066 0.000 1.135 36 T CB -0.602 68.236 68.868 -0.050 0.000 0.890 36 T HN 0.210 nan 8.240 nan 0.000 0.480 37 V N 1.288 121.160 119.914 -0.070 0.000 2.323 37 V HA -0.105 4.017 4.120 0.003 0.000 0.244 37 V C 2.896 178.935 176.094 -0.090 0.000 1.041 37 V CA 1.227 63.487 62.300 -0.066 0.000 1.025 37 V CB -0.561 31.230 31.823 -0.054 0.000 0.656 37 V HN 0.366 nan 8.190 nan 0.000 0.451 38 V N 1.241 121.079 119.914 -0.126 0.000 2.332 38 V HA -0.323 3.799 4.120 0.003 0.000 0.248 38 V C 2.665 178.613 176.094 -0.243 0.000 1.055 38 V CA 2.670 64.838 62.300 -0.220 0.000 1.038 38 V CB -0.949 30.675 31.823 -0.331 0.000 0.651 38 V HN 0.693 nan 8.190 nan 0.000 0.450 39 R N -0.004 120.382 120.500 -0.190 0.000 2.081 39 R HA -0.205 4.136 4.340 0.003 0.000 0.235 39 R C 2.379 178.612 176.300 -0.112 0.000 1.131 39 R CA 2.130 58.135 56.100 -0.157 0.000 0.960 39 R CB -1.338 28.891 30.300 -0.117 0.000 0.856 39 R HN 0.517 nan 8.270 nan 0.000 0.436 40 c N 0.987 119.534 118.600 -0.088 0.000 2.413 40 c HA -0.033 4.539 4.570 0.003 0.000 0.276 40 c C 2.668 176.722 174.090 -0.060 0.000 1.248 40 c CA 0.808 57.099 56.329 -0.063 0.000 1.742 40 c CB -1.097 41.383 42.510 -0.049 0.000 2.017 40 c HN 0.656 nan 8.230 nan 0.000 0.481 41 L N 0.141 121.320 121.223 -0.072 0.000 2.046 41 L HA -0.110 4.232 4.340 0.003 0.000 0.208 41 L C 2.998 179.834 176.870 -0.057 0.000 1.077 41 L CA 1.701 56.507 54.840 -0.056 0.000 0.747 41 L CB -0.671 41.355 42.059 -0.056 0.000 0.896 41 L HN 0.364 nan 8.230 nan 0.000 0.432 42 R N -0.357 120.087 120.500 -0.094 0.000 2.193 42 R HA -0.153 4.189 4.340 0.003 0.000 0.213 42 R C 2.076 178.345 176.300 -0.051 0.000 1.055 42 R CA 0.896 56.947 56.100 -0.082 0.000 0.995 42 R CB -0.051 30.164 30.300 -0.142 0.000 0.893 42 R HN 0.284 nan 8.270 nan 0.000 0.459 43 E N 1.101 121.270 120.200 -0.053 0.000 2.112 43 E HA -0.105 4.246 4.350 0.003 0.000 0.190 43 E C 1.738 178.324 176.600 -0.023 0.000 0.979 43 E CA 1.152 57.531 56.400 -0.036 0.000 0.814 43 E CB 0.208 29.885 29.700 -0.039 0.000 0.762 43 E HN 0.073 nan 8.360 nan 0.000 0.460 44 R N -0.512 119.975 120.500 -0.022 0.000 2.127 44 R HA 0.259 4.601 4.340 0.003 0.000 0.217 44 R C 0.173 176.470 176.300 -0.004 0.000 1.074 44 R CA 0.682 56.774 56.100 -0.012 0.000 0.991 44 R CB 0.222 30.515 30.300 -0.013 0.000 0.895 44 R HN 0.167 nan 8.270 nan 0.000 0.450 45 I N 1.445 122.014 120.570 -0.003 0.000 2.388 45 I HA 0.212 4.383 4.170 0.003 0.000 0.281 45 I C -1.896 174.228 176.117 0.012 0.000 1.046 45 I CA -2.197 59.108 61.300 0.009 0.000 1.187 45 I CB 1.900 39.910 38.000 0.017 0.000 1.351 45 I HN -0.186 nan 8.210 nan 0.000 0.472 46 P HA -0.177 nan 4.420 nan 0.000 0.217 46 P C 0.651 177.966 177.300 0.025 0.000 1.148 46 P CA 1.395 64.503 63.100 0.014 0.000 0.828 46 P CB 0.038 31.746 31.700 0.013 0.000 0.783 47 N N -1.595 117.125 118.700 0.034 0.000 2.291 47 N HA 0.044 4.786 4.740 0.003 0.000 0.244 47 N C -0.086 175.468 175.510 0.074 0.000 1.216 47 N CA -0.365 52.715 53.050 0.050 0.000 0.879 47 N CB -0.607 37.904 38.487 0.041 0.000 1.167 47 N HN 0.003 nan 8.380 nan 0.000 0.515 48 L N 2.382 123.647 121.223 0.069 0.000 2.559 48 L HA 0.081 4.423 4.340 0.003 0.000 0.274 48 L C -0.141 176.816 176.870 0.144 0.000 1.205 48 L CA 0.279 55.174 54.840 0.092 0.000 0.907 48 L CB -0.143 41.952 42.059 0.060 0.000 1.153 48 L HN 0.303 nan 8.230 nan 0.000 0.490 49 H N 5.205 124.321 119.070 0.077 0.000 2.761 49 H HA 0.253 4.811 4.556 0.003 0.000 0.284 49 H C -1.137 174.275 175.328 0.140 0.000 1.105 49 H CA -0.445 55.655 56.048 0.086 0.000 1.352 49 H CB 0.234 30.024 29.762 0.048 0.000 1.423 49 H HN 0.528 nan 8.280 nan 0.000 0.464 50 F N 4.615 124.296 119.950 -0.449 0.000 2.421 50 F HA 0.216 4.745 4.527 0.003 0.000 0.358 50 F C 0.397 175.833 175.800 -0.607 0.000 1.115 50 F CA -0.366 57.404 58.000 -0.383 0.000 1.160 50 F CB 0.446 39.314 39.000 -0.220 0.000 1.123 50 F HN 0.517 nan 8.300 nan 0.000 0.508 51 S N 4.782 119.981 115.700 -0.836 0.000 2.626 51 S HA 0.158 4.630 4.470 0.003 0.000 0.303 51 S C -0.443 173.778 174.600 -0.631 0.000 1.256 51 S CA -0.472 57.368 58.200 -0.601 0.000 1.069 51 S CB -0.152 62.810 63.200 -0.396 0.000 0.807 51 S HN 0.444 nan 8.310 nan 0.000 0.500 52 V N 6.481 126.209 119.914 -0.310 0.000 2.333 52 V HA 0.289 4.411 4.120 0.003 0.000 0.274 52 V C 0.403 176.422 176.094 -0.124 0.000 1.028 52 V CA -0.612 61.518 62.300 -0.283 0.000 0.851 52 V CB 1.191 32.870 31.823 -0.239 0.000 1.000 52 V HN 0.924 nan 8.190 nan 0.000 0.456 53 S N 3.576 119.137 115.700 -0.231 0.000 2.580 53 S HA 0.618 5.090 4.470 0.003 0.000 0.274 53 S C 0.524 175.237 174.600 0.189 0.000 1.329 53 S CA -0.263 57.935 58.200 -0.004 0.000 1.036 53 S CB 1.330 64.536 63.200 0.010 0.000 0.919 53 S HN 1.002 nan 8.310 nan 0.000 0.515 54 A N 1.891 124.877 122.820 0.278 0.000 2.340 54 A HA 0.665 4.987 4.320 0.003 0.000 0.268 54 A C 0.346 178.172 177.584 0.404 0.000 1.100 54 A CA -0.308 51.934 52.037 0.341 0.000 0.803 54 A CB 0.617 19.800 19.000 0.305 0.000 1.043 54 A HN 0.679 nan 8.150 nan 0.000 0.488 55 T N -0.971 113.722 114.554 0.230 0.000 2.853 55 T HA 0.485 4.837 4.350 0.003 0.000 0.311 55 T C 0.523 175.226 174.700 0.005 0.000 1.307 55 T CA 0.303 62.418 62.100 0.025 0.000 1.019 55 T CB 1.302 69.999 68.868 -0.285 0.000 1.264 55 T HN 1.157 nan 8.240 nan 0.000 0.497 56 T N 0.227 114.719 114.554 -0.104 0.000 3.145 56 T HA 0.280 4.631 4.350 0.003 0.000 0.255 56 T C 0.721 175.368 174.700 -0.087 0.000 1.039 56 T CA -0.489 61.581 62.100 -0.050 0.000 0.928 56 T CB -0.308 68.499 68.868 -0.102 0.000 1.029 56 T HN 0.748 nan 8.240 nan 0.000 0.554 57 R N 0.882 121.221 120.500 -0.269 0.000 2.583 57 R HA 0.765 5.106 4.340 0.003 0.000 0.268 57 R C 0.047 176.270 176.300 -0.127 0.000 1.101 57 R CA -0.651 55.226 56.100 -0.372 0.000 1.180 57 R CB 0.330 30.117 30.300 -0.855 0.000 1.128 57 R HN 0.073 nan 8.270 nan 0.000 0.568 58 A N 1.732 124.450 122.820 -0.171 0.000 2.371 58 A HA 0.394 4.716 4.320 0.003 0.000 0.257 58 A C -2.042 175.309 177.584 -0.389 0.000 1.089 58 A CA -1.792 50.109 52.037 -0.227 0.000 0.794 58 A CB -0.240 18.655 19.000 -0.175 0.000 1.029 58 A HN 0.666 nan 8.150 nan 0.000 0.488 59 P HA 0.124 nan 4.420 nan 0.000 0.265 59 P C -0.474 176.632 177.300 -0.323 0.000 1.187 59 P CA 0.342 62.928 63.100 -0.856 0.000 0.766 59 P CB 0.370 31.503 31.700 -0.945 0.000 0.820 60 R N 3.410 123.816 120.500 -0.157 0.000 2.500 60 R HA 0.393 4.735 4.340 0.003 0.000 0.277 60 R C -2.099 174.164 176.300 -0.061 0.000 1.026 60 R CA -1.921 54.136 56.100 -0.071 0.000 1.058 60 R CB -0.497 29.801 30.300 -0.003 0.000 1.078 60 R HN 0.347 nan 8.270 nan 0.000 0.509 61 P HA -0.087 nan 4.420 nan 0.000 0.261 61 P C 0.519 177.818 177.300 -0.001 0.000 1.173 61 P CA 1.338 64.421 63.100 -0.028 0.000 0.760 61 P CB 0.481 32.168 31.700 -0.022 0.000 0.783 62 G N 1.931 110.734 108.800 0.006 0.000 2.199 62 G HA2 -0.243 3.719 3.960 0.003 0.000 0.254 62 G HA3 -0.243 3.719 3.960 0.003 0.000 0.254 62 G C 0.049 174.983 174.900 0.056 0.000 0.982 62 G CA -0.294 44.822 45.100 0.027 0.000 0.632 62 G HN 0.561 nan 8.290 nan 0.000 0.529 63 E N 0.094 120.335 120.200 0.069 0.000 2.313 63 E HA 0.487 4.839 4.350 0.003 0.000 0.276 63 E C -0.266 176.432 176.600 0.164 0.000 1.031 63 E CA -0.414 56.082 56.400 0.159 0.000 0.857 63 E CB 2.056 31.913 29.700 0.263 0.000 1.040 63 E HN 0.124 nan 8.360 nan 0.000 0.408 64 V N 3.211 123.251 119.914 0.209 0.000 2.409 64 V HA 0.050 4.172 4.120 0.003 0.000 0.291 64 V C -0.166 176.079 176.094 0.251 0.000 1.020 64 V CA -0.906 61.498 62.300 0.173 0.000 0.848 64 V CB 1.648 33.528 31.823 0.096 0.000 0.990 64 V HN 0.646 nan 8.190 nan 0.000 0.430 65 D N 3.585 124.164 120.400 0.298 0.000 2.487 65 D HA 0.383 5.024 4.640 0.003 0.000 0.243 65 D C 1.174 177.521 176.300 0.078 0.000 1.154 65 D CA 2.072 56.250 54.000 0.296 0.000 0.876 65 D CB 0.945 41.942 40.800 0.327 0.000 1.161 65 D HN 0.948 nan 8.370 nan 0.000 0.478 66 G N 1.711 110.424 108.800 -0.145 0.000 2.234 66 G HA2 -0.261 3.701 3.960 0.003 0.000 0.235 66 G HA3 -0.261 3.701 3.960 0.003 0.000 0.235 66 G C 0.885 175.649 174.900 -0.226 0.000 0.997 66 G CA 0.261 45.205 45.100 -0.260 0.000 0.623 66 G HN 0.505 nan 8.290 nan 0.000 0.514 67 V N 0.181 120.019 119.914 -0.127 0.000 2.840 67 V HA 0.195 4.316 4.120 0.003 0.000 0.234 67 V C 2.144 178.171 176.094 -0.112 0.000 1.159 67 V CA 2.174 64.431 62.300 -0.072 0.000 1.194 67 V CB -0.093 31.734 31.823 0.006 0.000 0.971 67 V HN 0.241 nan 8.190 nan 0.000 0.494 68 D N -1.726 118.643 120.400 -0.052 0.000 2.162 68 D HA 0.066 4.707 4.640 0.003 0.000 0.205 68 D C -0.239 175.841 176.300 -0.366 0.000 0.964 68 D CA 1.219 55.178 54.000 -0.070 0.000 0.847 68 D CB 0.224 41.133 40.800 0.181 0.000 0.988 68 D HN 0.433 nan 8.370 nan 0.000 0.480 69 Y N -1.494 118.564 120.300 -0.404 0.000 2.656 69 Y HA 0.239 4.791 4.550 0.003 0.000 0.334 69 Y C -0.684 174.755 175.900 -0.768 0.000 1.179 69 Y CA -1.117 56.582 58.100 -0.668 0.000 1.050 69 Y CB 1.392 39.172 38.460 -1.133 0.000 1.308 69 Y HN -0.109 nan 8.280 nan 0.000 0.456 70 H N 2.377 121.318 119.070 -0.214 0.000 2.761 70 H HA 0.250 4.808 4.556 0.003 0.000 0.284 70 H C -1.206 174.021 175.328 -0.167 0.000 1.105 70 H CA -0.336 55.636 56.048 -0.126 0.000 1.352 70 H CB 0.090 29.840 29.762 -0.019 0.000 1.423 70 H HN 0.331 nan 8.280 nan 0.000 0.464 71 F N 4.917 124.985 119.950 0.197 0.000 2.438 71 F HA 0.175 4.704 4.527 0.003 0.000 0.360 71 F C 1.165 177.032 175.800 0.113 0.000 1.118 71 F CA -0.445 57.624 58.000 0.116 0.000 1.164 71 F CB 0.111 39.142 39.000 0.051 0.000 1.131 71 F HN 0.395 nan 8.300 nan 0.000 0.527 72 I N -0.407 120.315 120.570 0.253 0.000 3.067 72 I HA 0.714 4.886 4.170 0.003 0.000 0.312 72 I C -1.003 175.210 176.117 0.160 0.000 1.073 72 I CA -1.324 60.093 61.300 0.195 0.000 1.016 72 I CB 2.196 40.308 38.000 0.187 0.000 1.227 72 I HN 0.359 nan 8.210 nan 0.000 0.456 73 D N 1.554 122.027 120.400 0.121 0.000 2.277 73 D HA 0.459 5.101 4.640 0.003 0.000 0.250 73 D C -2.240 174.118 176.300 0.096 0.000 1.032 73 D CA -2.249 51.803 54.000 0.086 0.000 0.947 73 D CB 1.204 42.038 40.800 0.056 0.000 1.159 73 D HN 0.250 nan 8.370 nan 0.000 0.460 74 P HA -0.196 nan 4.420 nan 0.000 0.216 74 P C 1.124 178.466 177.300 0.069 0.000 1.154 74 P CA 1.851 64.984 63.100 0.054 0.000 0.865 74 P CB 0.002 31.715 31.700 0.021 0.000 0.789 75 T N -0.810 113.771 114.554 0.046 0.000 2.674 75 T HA -0.135 4.216 4.350 0.003 0.000 0.265 75 T C 1.873 176.587 174.700 0.023 0.000 1.039 75 T CA 1.065 63.181 62.100 0.027 0.000 1.150 75 T CB -0.447 68.430 68.868 0.016 0.000 0.864 75 T HN 0.034 nan 8.240 nan 0.000 0.427 76 R N 0.246 120.768 120.500 0.037 0.000 2.083 76 R HA -0.011 4.331 4.340 0.003 0.000 0.237 76 R C 2.192 178.486 176.300 -0.011 0.000 1.137 76 R CA 1.221 57.328 56.100 0.012 0.000 0.951 76 R CB -1.157 29.162 30.300 0.031 0.000 0.851 76 R HN 0.412 nan 8.270 nan 0.000 0.434 77 F N 1.820 121.723 119.950 -0.078 0.000 2.091 77 F HA -0.313 4.215 4.527 0.002 0.000 0.299 77 F C 2.752 178.424 175.800 -0.212 0.000 1.103 77 F CA 2.089 60.012 58.000 -0.129 0.000 1.228 77 F CB -0.177 38.756 39.000 -0.112 0.000 0.984 77 F HN 0.053 nan 8.300 nan 0.000 0.477 78 Q N 0.454 120.259 119.800 0.009 0.000 2.084 78 Q HA -0.228 4.113 4.340 0.003 0.000 0.202 78 Q C 2.136 178.048 176.000 -0.146 0.000 0.978 78 Q CA 1.960 57.702 55.803 -0.102 0.000 0.844 78 Q CB -0.405 28.303 28.738 -0.050 0.000 0.898 78 Q HN 0.537 nan 8.270 nan 0.000 0.426 79 Q N -0.339 119.394 119.800 -0.111 0.000 2.045 79 Q HA -0.198 4.143 4.340 0.003 0.000 0.206 79 Q C 2.189 178.092 176.000 -0.163 0.000 0.991 79 Q CA 1.862 57.598 55.803 -0.111 0.000 0.851 79 Q CB -0.336 28.354 28.738 -0.081 0.000 0.911 79 Q HN 0.404 nan 8.270 nan 0.000 0.418 80 L N 0.248 121.329 121.223 -0.237 0.000 2.042 80 L HA -0.241 4.101 4.340 0.003 0.000 0.210 80 L C 2.391 179.067 176.870 -0.324 0.000 1.076 80 L CA 1.041 55.700 54.840 -0.301 0.000 0.749 80 L CB -0.535 41.265 42.059 -0.431 0.000 0.893 80 L HN 0.268 nan 8.230 nan 0.000 0.432 81 I N -0.035 120.275 120.570 -0.433 0.000 2.118 81 I HA -0.347 3.824 4.170 0.003 0.000 0.241 81 I C 2.124 178.138 176.117 -0.172 0.000 1.070 81 I CA 1.494 62.561 61.300 -0.388 0.000 1.327 81 I CB -0.447 37.202 38.000 -0.585 0.000 1.034 81 I HN 0.277 nan 8.210 nan 0.000 0.405 82 D N 0.261 120.574 120.400 -0.146 0.000 2.178 82 D HA -0.177 4.465 4.640 0.003 0.000 0.201 82 D C 2.053 178.318 176.300 -0.058 0.000 0.980 82 D CA 1.161 55.116 54.000 -0.075 0.000 0.842 82 D CB -0.191 40.569 40.800 -0.067 0.000 0.948 82 D HN 0.464 nan 8.370 nan 0.000 0.472 83 Q N -0.702 119.051 119.800 -0.080 0.000 2.360 83 Q HA 0.263 4.604 4.340 0.003 0.000 0.202 83 Q C 0.741 176.708 176.000 -0.056 0.000 0.915 83 Q CA 0.295 56.060 55.803 -0.063 0.000 0.943 83 Q CB 0.793 29.487 28.738 -0.074 0.000 1.064 83 Q HN 0.222 nan 8.270 nan 0.000 0.511 84 G N 1.471 110.239 108.800 -0.054 0.000 2.272 84 G HA2 -0.252 3.709 3.960 0.003 0.000 0.280 84 G HA3 -0.252 3.709 3.960 0.003 0.000 0.280 84 G C 0.335 175.206 174.900 -0.048 0.000 1.067 84 G CA 0.151 45.232 45.100 -0.031 0.000 0.902 84 G HN 0.312 nan 8.290 nan 0.000 0.500 85 E N -1.182 118.964 120.200 -0.090 0.000 2.481 85 E HA 0.159 4.511 4.350 0.003 0.000 0.198 85 E C 0.772 177.310 176.600 -0.104 0.000 1.027 85 E CA 0.030 56.368 56.400 -0.102 0.000 0.900 85 E CB 0.476 30.094 29.700 -0.137 0.000 0.993 85 E HN 0.376 nan 8.360 nan 0.000 0.482 86 L N 1.460 122.633 121.223 -0.083 0.000 2.295 86 L HA 0.274 4.616 4.340 0.003 0.000 0.285 86 L C 1.518 178.423 176.870 0.058 0.000 1.035 86 L CA -0.090 54.739 54.840 -0.019 0.000 0.806 86 L CB 1.379 43.443 42.059 0.007 0.000 1.214 86 L HN -0.004 nan 8.230 nan 0.000 0.426 87 L N 1.843 123.097 121.223 0.051 0.000 2.156 87 L HA -0.102 4.240 4.340 0.003 0.000 0.208 87 L C 0.206 177.120 176.870 0.074 0.000 1.095 87 L CA 0.867 55.735 54.840 0.048 0.000 0.770 87 L CB 0.059 42.133 42.059 0.025 0.000 0.914 87 L HN 0.719 nan 8.230 nan 0.000 0.439 88 E N -1.220 119.054 120.200 0.123 0.000 2.388 88 E HA 0.353 4.705 4.350 0.003 0.000 0.280 88 E C -1.425 175.343 176.600 0.279 0.000 1.019 88 E CA -0.955 55.517 56.400 0.120 0.000 0.806 88 E CB 0.733 30.455 29.700 0.037 0.000 1.246 88 E HN 0.117 nan 8.360 nan 0.000 0.443 89 W N 0.559 121.913 121.300 0.090 0.000 3.137 89 W HA 0.903 5.563 4.660 0.000 0.000 0.324 89 W C -1.768 174.813 176.519 0.104 0.000 1.253 89 W CA -0.959 56.487 57.345 0.169 0.000 1.183 89 W CB 0.811 30.469 29.460 0.329 0.000 1.424 89 W HN 0.979 nan 8.180 nan 0.000 0.566 90 A N 1.167 124.122 122.820 0.225 0.000 2.556 90 A HA 0.578 4.900 4.320 0.003 0.000 0.294 90 A C -0.643 177.008 177.584 0.111 0.000 1.091 90 A CA -0.757 51.267 52.037 -0.022 0.000 0.704 90 A CB 1.786 20.738 19.000 -0.079 0.000 1.300 90 A HN 0.485 nan 8.150 nan 0.000 0.406 91 E N 1.437 121.655 120.200 0.031 0.000 2.344 91 E HA 0.253 4.605 4.350 0.003 0.000 0.270 91 E C -0.433 176.067 176.600 -0.167 0.000 1.021 91 E CA 0.055 56.441 56.400 -0.023 0.000 0.887 91 E CB 0.702 30.404 29.700 0.003 0.000 0.997 91 E HN 0.409 nan 8.360 nan 0.000 0.429 92 I N 1.919 122.274 120.570 -0.359 0.000 2.412 92 I HA 0.130 4.302 4.170 0.003 0.000 0.296 92 I C 0.460 176.267 176.117 -0.516 0.000 0.987 92 I CA -0.622 60.325 61.300 -0.589 0.000 1.180 92 I CB 0.208 37.606 38.000 -1.003 0.000 1.340 92 I HN 0.698 nan 8.210 nan 0.000 0.455 93 H N 3.501 122.484 119.070 -0.146 0.000 2.692 93 H HA -0.152 4.406 4.556 0.003 0.000 0.316 93 H C 1.228 176.523 175.328 -0.055 0.000 1.176 93 H CA 0.525 56.529 56.048 -0.073 0.000 1.142 93 H CB -1.447 28.291 29.762 -0.042 0.000 1.475 93 H HN 1.166 nan 8.280 nan 0.000 0.423 94 G N -0.882 107.933 108.800 0.024 0.000 2.198 94 G HA2 -0.034 3.928 3.960 0.003 0.000 0.260 94 G HA3 -0.034 3.928 3.960 0.003 0.000 0.260 94 G C 1.076 175.978 174.900 0.004 0.000 1.025 94 G CA 1.032 46.142 45.100 0.015 0.000 0.769 94 G HN 1.824 nan 8.290 nan 0.000 0.507 95 G N -1.888 106.892 108.800 -0.034 0.000 2.130 95 G HA2 -0.061 3.901 3.960 0.003 0.000 0.216 95 G HA3 -0.061 3.901 3.960 0.003 0.000 0.216 95 G C 1.049 175.940 174.900 -0.015 0.000 0.999 95 G CA 0.816 45.898 45.100 -0.029 0.000 0.686 95 G HN 1.582 nan 8.290 nan 0.000 0.515 96 L N 0.635 121.855 121.223 -0.006 0.000 2.079 96 L HA 0.209 4.551 4.340 0.003 0.000 0.210 96 L C 1.181 178.114 176.870 0.105 0.000 1.081 96 L CA 3.176 58.059 54.840 0.073 0.000 0.752 96 L CB -0.213 41.960 42.059 0.191 0.000 0.896 96 L HN 0.992 nan 8.230 nan 0.000 0.433 97 H N -4.130 114.905 119.070 -0.058 0.000 2.863 97 H HA 0.681 5.239 4.556 0.003 0.000 0.274 97 H C -0.844 174.376 175.328 -0.181 0.000 1.457 97 H CA -1.375 54.600 56.048 -0.121 0.000 1.151 97 H CB 0.528 30.219 29.762 -0.119 0.000 1.844 97 H HN -0.085 nan 8.280 nan 0.000 0.562 98 R N 0.292 120.670 120.500 -0.204 0.000 2.744 98 R HA 0.782 5.124 4.340 0.003 0.000 0.279 98 R C -1.323 174.741 176.300 -0.394 0.000 0.977 98 R CA -0.990 54.867 56.100 -0.406 0.000 0.906 98 R CB 2.595 32.428 30.300 -0.778 0.000 1.197 98 R HN 0.691 nan 8.270 nan 0.000 0.463 99 S N -0.288 115.332 115.700 -0.133 0.000 2.595 99 S HA 0.917 5.389 4.470 0.003 0.000 0.281 99 S C -0.903 173.929 174.600 0.387 0.000 1.117 99 S CA -0.747 57.532 58.200 0.132 0.000 0.873 99 S CB 2.396 65.703 63.200 0.179 0.000 1.108 99 S HN 0.830 nan 8.310 nan 0.000 0.477 100 G N 0.260 109.342 108.800 0.471 0.000 2.441 100 G HA2 0.503 4.465 3.960 0.003 0.000 0.294 100 G HA3 0.503 4.465 3.960 0.003 0.000 0.294 100 G C -1.681 173.366 174.900 0.246 0.000 1.393 100 G CA -0.564 44.779 45.100 0.405 0.000 0.796 100 G HN 0.574 nan 8.290 nan 0.000 0.494 101 T N 1.409 116.057 114.554 0.156 0.000 2.749 101 T HA 0.517 4.869 4.350 0.003 0.000 0.287 101 T C 0.382 175.106 174.700 0.041 0.000 0.970 101 T CA -0.157 61.984 62.100 0.069 0.000 0.980 101 T CB 0.811 69.699 68.868 0.034 0.000 0.924 101 T HN 0.394 nan 8.240 nan 0.000 0.456 102 L N 2.628 123.858 121.223 0.012 0.000 2.331 102 L HA 0.366 4.708 4.340 0.003 0.000 0.278 102 L C 1.665 178.517 176.870 -0.029 0.000 1.106 102 L CA -0.563 54.253 54.840 -0.041 0.000 0.824 102 L CB 0.659 42.668 42.059 -0.084 0.000 1.142 102 L HN 0.797 nan 8.230 nan 0.000 0.443 103 A N 2.306 125.102 122.820 -0.040 0.000 1.898 103 A HA -0.136 4.186 4.320 0.003 0.000 0.216 103 A C 2.029 179.593 177.584 -0.034 0.000 1.181 103 A CA 1.013 53.033 52.037 -0.028 0.000 0.620 103 A CB -0.260 18.723 19.000 -0.029 0.000 0.819 103 A HN 0.853 nan 8.150 nan 0.000 0.442 104 Q N -0.553 119.215 119.800 -0.054 0.000 2.050 104 Q HA -0.112 4.230 4.340 0.003 0.000 0.202 104 Q C -0.278 175.689 176.000 -0.055 0.000 0.980 104 Q CA 2.048 57.817 55.803 -0.058 0.000 0.840 104 Q CB -1.368 27.325 28.738 -0.075 0.000 0.898 104 Q HN 0.467 nan 8.270 nan 0.000 0.424 105 P HA -0.091 nan 4.420 nan 0.000 0.217 105 P C 1.660 178.932 177.300 -0.047 0.000 1.150 105 P CA 0.904 63.972 63.100 -0.053 0.000 0.832 105 P CB -0.052 31.656 31.700 0.014 0.000 0.787 106 V N 0.157 120.074 119.914 0.005 0.000 2.295 106 V HA -0.230 3.892 4.120 0.003 0.000 0.246 106 V C 2.490 178.583 176.094 -0.001 0.000 1.049 106 V CA 1.845 64.164 62.300 0.031 0.000 1.024 106 V CB -0.922 30.921 31.823 0.032 0.000 0.648 106 V HN 0.075 nan 8.190 nan 0.000 0.447 107 R N -0.006 120.485 120.500 -0.015 0.000 2.090 107 R HA -0.027 4.315 4.340 0.003 0.000 0.228 107 R C 2.385 178.667 176.300 -0.030 0.000 1.110 107 R CA 1.295 57.384 56.100 -0.019 0.000 0.973 107 R CB -0.499 29.789 30.300 -0.020 0.000 0.869 107 R HN 0.531 nan 8.270 nan 0.000 0.440 108 A N 1.349 124.141 122.820 -0.047 0.000 1.897 108 A HA -0.029 4.293 4.320 0.003 0.000 0.215 108 A C 2.360 179.903 177.584 -0.069 0.000 1.181 108 A CA 1.439 53.442 52.037 -0.056 0.000 0.620 108 A CB -0.492 18.468 19.000 -0.066 0.000 0.821 108 A HN 0.358 nan 8.150 nan 0.000 0.443 109 A N 0.126 122.885 122.820 -0.101 0.000 1.858 109 A HA 0.141 4.463 4.320 0.003 0.000 0.216 109 A C 2.543 180.102 177.584 -0.041 0.000 1.190 109 A CA 2.225 54.194 52.037 -0.113 0.000 0.617 109 A CB -1.204 17.674 19.000 -0.204 0.000 0.827 109 A HN 1.102 nan 8.150 nan 0.000 0.443 110 A N -0.161 122.650 122.820 -0.016 0.000 1.917 110 A HA 0.066 4.388 4.320 0.003 0.000 0.219 110 A C 2.467 180.049 177.584 -0.005 0.000 1.182 110 A CA 2.384 54.422 52.037 0.002 0.000 0.633 110 A CB -1.028 17.978 19.000 0.009 0.000 0.819 110 A HN 1.180 nan 8.150 nan 0.000 0.448 111 A N -1.405 121.407 122.820 -0.014 0.000 2.067 111 A HA 0.003 4.324 4.320 0.003 0.000 0.219 111 A C 2.108 179.684 177.584 -0.013 0.000 1.158 111 A CA 1.954 53.983 52.037 -0.013 0.000 0.661 111 A CB -0.865 18.125 19.000 -0.017 0.000 0.801 111 A HN 0.432 nan 8.150 nan 0.000 0.452 112 T N -1.217 113.325 114.554 -0.019 0.000 3.088 112 T HA 0.336 4.687 4.350 0.003 0.000 0.259 112 T C 1.443 176.138 174.700 -0.008 0.000 1.122 112 T CA 1.124 63.213 62.100 -0.017 0.000 1.095 112 T CB 0.090 68.941 68.868 -0.029 0.000 0.930 112 T HN 1.359 nan 8.240 nan 0.000 0.508 113 G N 1.219 110.017 108.800 -0.003 0.000 2.176 113 G HA2 -0.212 3.750 3.960 0.003 0.000 0.232 113 G HA3 -0.212 3.750 3.960 0.003 0.000 0.232 113 G C 0.269 175.177 174.900 0.013 0.000 0.986 113 G CA 0.015 45.119 45.100 0.006 0.000 0.643 113 G HN 0.784 nan 8.290 nan 0.000 0.522 114 V N 1.221 121.142 119.914 0.013 0.000 2.546 114 V HA 0.751 4.873 4.120 0.003 0.000 0.284 114 V C -1.787 174.338 176.094 0.052 0.000 1.050 114 V CA -1.651 60.669 62.300 0.033 0.000 0.981 114 V CB 1.359 33.202 31.823 0.034 0.000 0.990 114 V HN 0.151 nan 8.190 nan 0.000 0.474 115 P HA 0.311 nan 4.420 nan 0.000 0.275 115 P C -1.000 176.367 177.300 0.111 0.000 1.228 115 P CA -0.119 63.024 63.100 0.072 0.000 0.786 115 P CB 1.329 33.066 31.700 0.060 0.000 0.927 116 V N 3.449 123.427 119.914 0.107 0.000 2.588 116 V HA 0.338 4.460 4.120 0.003 0.000 0.304 116 V C -0.126 176.030 176.094 0.104 0.000 1.042 116 V CA -0.725 61.657 62.300 0.137 0.000 0.877 116 V CB 1.761 33.671 31.823 0.145 0.000 0.996 116 V HN 0.394 nan 8.190 nan 0.000 0.425 117 L N 6.449 127.741 121.223 0.115 0.000 2.305 117 L HA 0.685 5.026 4.340 0.003 0.000 0.284 117 L C -0.708 176.200 176.870 0.062 0.000 1.013 117 L CA 0.114 55.041 54.840 0.145 0.000 0.819 117 L CB 1.246 43.458 42.059 0.255 0.000 1.227 117 L HN 0.560 nan 8.230 nan 0.000 0.417 118 I N 4.605 125.194 120.570 0.032 0.000 2.362 118 I HA 0.405 4.577 4.170 0.003 0.000 0.289 118 I C -0.223 175.919 176.117 0.043 0.000 0.994 118 I CA -0.427 60.838 61.300 -0.058 0.000 1.158 118 I CB 1.613 39.590 38.000 -0.038 0.000 1.315 118 I HN 0.581 nan 8.210 nan 0.000 0.451 119 E N 7.452 127.677 120.200 0.042 0.000 2.129 119 E HA 0.604 4.956 4.350 0.003 0.000 0.268 119 E C -1.503 175.133 176.600 0.060 0.000 0.900 119 E CA -0.517 55.962 56.400 0.132 0.000 0.755 119 E CB 1.709 31.600 29.700 0.319 0.000 1.117 119 E HN 0.496 nan 8.360 nan 0.000 0.410 120 V N 0.763 120.715 119.914 0.063 0.000 3.188 120 V HA 0.383 4.505 4.120 0.003 0.000 0.305 120 V C -0.400 175.731 176.094 0.061 0.000 1.232 120 V CA -1.293 61.040 62.300 0.054 0.000 1.043 120 V CB 1.588 33.440 31.823 0.048 0.000 1.068 120 V HN 0.738 nan 8.190 nan 0.000 0.439 121 D N 0.800 121.231 120.400 0.052 0.000 2.361 121 D HA 0.143 4.785 4.640 0.003 0.000 0.239 121 D C 1.100 177.457 176.300 0.095 0.000 1.200 121 D CA -0.224 53.808 54.000 0.052 0.000 0.915 121 D CB 0.682 41.505 40.800 0.038 0.000 1.170 121 D HN 0.500 nan 8.370 nan 0.000 0.444 122 L N 0.350 121.645 121.223 0.121 0.000 2.079 122 L HA -0.183 4.159 4.340 0.003 0.000 0.210 122 L C 2.559 179.530 176.870 0.169 0.000 1.081 122 L CA 1.821 56.802 54.840 0.235 0.000 0.752 122 L CB -0.615 41.589 42.059 0.242 0.000 0.896 122 L HN 0.628 nan 8.230 nan 0.000 0.433 123 A N 0.113 122.983 122.820 0.084 0.000 1.930 123 A HA -0.072 4.250 4.320 0.003 0.000 0.217 123 A C 2.421 180.004 177.584 -0.002 0.000 1.175 123 A CA 1.553 53.605 52.037 0.026 0.000 0.627 123 A CB -1.113 17.880 19.000 -0.011 0.000 0.815 123 A HN 0.428 nan 8.150 nan 0.000 0.443 124 G N -0.518 108.290 108.800 0.014 0.000 2.408 124 G HA2 0.060 4.022 3.960 0.003 0.000 0.217 124 G HA3 0.060 4.022 3.960 0.003 0.000 0.217 124 G C 1.728 176.636 174.900 0.014 0.000 1.150 124 G CA 1.296 46.401 45.100 0.008 0.000 0.776 124 G HN 0.733 nan 8.290 nan 0.000 0.542 125 A N 0.847 123.698 122.820 0.051 0.000 1.883 125 A HA -0.032 4.289 4.320 0.003 0.000 0.217 125 A C 2.399 179.914 177.584 -0.115 0.000 1.186 125 A CA 1.698 53.746 52.037 0.018 0.000 0.624 125 A CB -0.466 18.643 19.000 0.182 0.000 0.822 125 A HN 0.326 nan 8.150 nan 0.000 0.444 126 R N -0.762 119.675 120.500 -0.105 0.000 2.091 126 R HA -0.152 4.190 4.340 0.003 0.000 0.238 126 R C 2.480 178.725 176.300 -0.093 0.000 1.136 126 R CA 1.330 57.352 56.100 -0.131 0.000 0.959 126 R CB -0.442 29.820 30.300 -0.064 0.000 0.856 126 R HN 0.543 nan 8.270 nan 0.000 0.437 127 A N 0.921 123.702 122.820 -0.065 0.000 1.898 127 A HA -0.129 4.193 4.320 0.003 0.000 0.216 127 A C 2.099 179.658 177.584 -0.041 0.000 1.181 127 A CA 1.171 53.174 52.037 -0.056 0.000 0.620 127 A CB -0.426 18.535 19.000 -0.066 0.000 0.819 127 A HN 0.214 nan 8.150 nan 0.000 0.442 128 I N -0.816 119.732 120.570 -0.037 0.000 2.454 128 I HA -0.208 3.964 4.170 0.003 0.000 0.254 128 I C 2.382 178.475 176.117 -0.041 0.000 1.156 128 I CA 1.553 62.838 61.300 -0.026 0.000 1.433 128 I CB -0.077 37.914 38.000 -0.014 0.000 1.082 128 I HN 0.204 nan 8.210 nan 0.000 0.432 129 K N 1.333 121.690 120.400 -0.073 0.000 2.217 129 K HA -0.111 4.210 4.320 0.003 0.000 0.202 129 K C 1.867 178.434 176.600 -0.056 0.000 1.051 129 K CA 1.343 57.582 56.287 -0.079 0.000 0.952 129 K CB 0.045 32.465 32.500 -0.134 0.000 0.736 129 K HN 0.151 nan 8.250 nan 0.000 0.453 130 K N -0.962 119.409 120.400 -0.048 0.000 2.044 130 K HA -0.035 4.287 4.320 0.003 0.000 0.204 130 K C 1.905 178.493 176.600 -0.019 0.000 1.049 130 K CA 1.696 57.963 56.287 -0.033 0.000 0.945 130 K CB -0.034 32.448 32.500 -0.030 0.000 0.724 130 K HN 0.353 nan 8.250 nan 0.000 0.440 131 T N -1.385 113.161 114.554 -0.013 0.000 3.014 131 T HA 0.038 4.389 4.350 0.003 0.000 0.263 131 T C 0.947 175.644 174.700 -0.006 0.000 1.078 131 T CA 0.380 62.478 62.100 -0.003 0.000 1.135 131 T CB 0.136 69.010 68.868 0.009 0.000 0.895 131 T HN 0.024 nan 8.240 nan 0.000 0.480 132 M N 1.754 121.347 119.600 -0.011 0.000 1.949 132 M HA 0.379 4.861 4.480 0.003 0.000 0.234 132 M C -2.627 173.665 176.300 -0.014 0.000 0.855 132 M CA -2.230 53.064 55.300 -0.009 0.000 0.800 132 M CB 1.865 34.463 32.600 -0.004 0.000 1.697 132 M HN -0.166 nan 8.290 nan 0.000 0.357 133 P HA -0.151 nan 4.420 nan 0.000 0.222 133 P C 0.837 178.130 177.300 -0.012 0.000 1.147 133 P CA 1.050 64.139 63.100 -0.019 0.000 0.790 133 P CB -0.012 31.678 31.700 -0.016 0.000 0.780 134 E N -0.117 120.080 120.200 -0.006 0.000 2.481 134 E HA 0.047 4.398 4.350 0.003 0.000 0.195 134 E C 0.565 177.169 176.600 0.006 0.000 1.047 134 E CA -0.025 56.375 56.400 0.001 0.000 0.867 134 E CB -0.593 29.109 29.700 0.002 0.000 0.858 134 E HN 0.021 nan 8.360 nan 0.000 0.513 135 A N 1.506 124.329 122.820 0.004 0.000 2.511 135 A HA 0.282 4.604 4.320 0.003 0.000 0.242 135 A C 0.209 177.802 177.584 0.015 0.000 1.069 135 A CA -0.368 51.676 52.037 0.012 0.000 0.763 135 A CB 0.528 19.533 19.000 0.007 0.000 1.001 135 A HN 0.097 nan 8.150 nan 0.000 0.498 136 V N 3.458 123.391 119.914 0.032 0.000 2.406 136 V HA 0.332 4.454 4.120 0.003 0.000 0.272 136 V C 0.790 176.926 176.094 0.071 0.000 1.043 136 V CA -0.015 62.313 62.300 0.046 0.000 0.915 136 V CB 0.790 32.645 31.823 0.054 0.000 0.988 136 V HN 0.995 nan 8.190 nan 0.000 0.466 137 T N 2.806 117.406 114.554 0.077 0.000 2.771 137 T HA 0.665 5.017 4.350 0.003 0.000 0.291 137 T C -0.479 174.417 174.700 0.326 0.000 0.954 137 T CA -0.622 61.571 62.100 0.155 0.000 1.045 137 T CB 1.337 70.176 68.868 -0.049 0.000 0.917 137 T HN 0.300 nan 8.240 nan 0.000 0.484 138 V N 4.184 124.326 119.914 0.380 0.000 2.487 138 V HA 0.480 4.602 4.120 0.003 0.000 0.298 138 V C -0.758 175.485 176.094 0.248 0.000 1.028 138 V CA -1.088 61.389 62.300 0.295 0.000 0.860 138 V CB 1.462 33.378 31.823 0.154 0.000 0.991 138 V HN 0.956 nan 8.190 nan 0.000 0.427 139 F N 5.537 125.437 119.950 -0.082 0.000 2.404 139 F HA 0.633 5.161 4.527 0.002 0.000 0.354 139 F C -0.322 175.373 175.800 -0.176 0.000 1.122 139 F CA -0.705 57.053 58.000 -0.403 0.000 1.080 139 F CB 1.353 39.917 39.000 -0.727 0.000 1.131 139 F HN 0.440 nan 8.300 nan 0.000 0.471 140 L N 7.090 128.116 121.223 -0.328 0.000 2.295 140 L HA 0.586 4.928 4.340 0.003 0.000 0.288 140 L C -0.278 176.491 176.870 -0.169 0.000 1.079 140 L CA 0.042 54.780 54.840 -0.170 0.000 0.830 140 L CB 0.014 41.970 42.059 -0.172 0.000 1.200 140 L HN 0.681 nan 8.230 nan 0.000 0.438 141 A N 7.634 130.515 122.820 0.102 0.000 2.295 141 A HA 0.854 5.176 4.320 0.003 0.000 0.318 141 A C -2.532 175.104 177.584 0.086 0.000 1.134 141 A CA -1.448 50.717 52.037 0.214 0.000 0.827 141 A CB 0.194 19.353 19.000 0.265 0.000 1.136 141 A HN 0.587 nan 8.150 nan 0.000 0.493 142 P HA 0.235 nan 4.420 nan 0.000 0.276 142 P C -2.201 175.127 177.300 0.047 0.000 1.252 142 P CA -1.317 61.806 63.100 0.038 0.000 0.802 142 P CB 0.454 32.169 31.700 0.026 0.000 1.035 143 P HA -0.029 nan 4.420 nan 0.000 0.225 143 P C 0.207 177.531 177.300 0.040 0.000 1.156 143 P CA 1.000 64.116 63.100 0.027 0.000 0.787 143 P CB 0.203 31.909 31.700 0.010 0.000 0.802 144 S N -3.146 112.579 115.700 0.042 0.000 2.588 144 S HA 0.164 4.636 4.470 0.003 0.000 0.269 144 S C 0.331 174.991 174.600 0.101 0.000 1.157 144 S CA -0.953 57.295 58.200 0.080 0.000 0.824 144 S CB 0.233 63.469 63.200 0.061 0.000 1.126 144 S HN 0.134 nan 8.310 nan 0.000 0.464 145 W N 1.425 122.731 121.300 0.010 0.000 2.335 145 W HA -0.194 4.468 4.660 0.003 0.000 0.311 145 W C 1.532 178.055 176.519 0.008 0.000 1.213 145 W CA 2.277 59.628 57.345 0.011 0.000 1.274 145 W CB -0.416 29.049 29.460 0.008 0.000 1.148 145 W HN 0.913 nan 8.180 nan 0.000 0.498 146 Q N 0.035 119.747 119.800 -0.146 0.000 2.084 146 Q HA -0.246 4.095 4.340 0.003 0.000 0.202 146 Q C 2.126 177.973 176.000 -0.256 0.000 0.978 146 Q CA 1.911 57.575 55.803 -0.231 0.000 0.844 146 Q CB -0.676 28.046 28.738 -0.027 0.000 0.898 146 Q HN 0.325 nan 8.270 nan 0.000 0.426 147 D N 0.556 120.857 120.400 -0.166 0.000 2.103 147 D HA -0.208 4.433 4.640 0.003 0.000 0.190 147 D C 1.959 178.130 176.300 -0.215 0.000 0.997 147 D CA 1.181 55.094 54.000 -0.144 0.000 0.833 147 D CB 0.088 40.840 40.800 -0.079 0.000 0.961 147 D HN 0.133 nan 8.370 nan 0.000 0.447 148 L N 1.341 122.395 121.223 -0.282 0.000 2.012 148 L HA -0.187 4.154 4.340 0.003 0.000 0.210 148 L C 2.627 179.214 176.870 -0.472 0.000 1.073 148 L CA 1.888 56.529 54.840 -0.333 0.000 0.748 148 L CB -1.171 40.698 42.059 -0.316 0.000 0.891 148 L HN 0.149 nan 8.230 nan 0.000 0.431 149 Q N -0.844 118.475 119.800 -0.803 0.000 2.096 149 Q HA -0.252 4.090 4.340 0.003 0.000 0.204 149 Q C 2.101 177.908 176.000 -0.323 0.000 0.982 149 Q CA 2.049 57.445 55.803 -0.679 0.000 0.850 149 Q CB -0.222 28.012 28.738 -0.841 0.000 0.901 149 Q HN 0.656 nan 8.270 nan 0.000 0.422 150 A N 1.029 123.692 122.820 -0.263 0.000 1.883 150 A HA -0.219 4.103 4.320 0.003 0.000 0.217 150 A C 2.081 179.589 177.584 -0.126 0.000 1.186 150 A CA 1.664 53.610 52.037 -0.152 0.000 0.624 150 A CB -0.558 18.370 19.000 -0.121 0.000 0.822 150 A HN 0.391 nan 8.150 nan 0.000 0.444 151 R N -0.806 119.609 120.500 -0.140 0.000 2.115 151 R HA 0.006 4.348 4.340 0.003 0.000 0.230 151 R C 1.987 178.230 176.300 -0.095 0.000 1.111 151 R CA 1.277 57.314 56.100 -0.106 0.000 0.976 151 R CB -0.378 29.860 30.300 -0.104 0.000 0.870 151 R HN 0.535 nan 8.270 nan 0.000 0.445 152 L N 0.006 121.157 121.223 -0.120 0.000 2.131 152 L HA -0.092 4.249 4.340 0.003 0.000 0.206 152 L C 2.206 179.040 176.870 -0.059 0.000 1.087 152 L CA 0.920 55.709 54.840 -0.085 0.000 0.767 152 L CB -0.233 41.767 42.059 -0.099 0.000 0.917 152 L HN 0.161 nan 8.230 nan 0.000 0.441 153 I N -0.534 119.995 120.570 -0.068 0.000 2.252 153 I HA -0.136 4.036 4.170 0.003 0.000 0.245 153 I C 1.840 177.935 176.117 -0.036 0.000 1.102 153 I CA 0.918 62.192 61.300 -0.043 0.000 1.385 153 I CB -0.840 37.133 38.000 -0.044 0.000 1.064 153 I HN 0.429 nan 8.210 nan 0.000 0.414 154 G N 1.117 109.889 108.800 -0.046 0.000 2.596 154 G HA2 -0.338 3.624 3.960 0.003 0.000 0.295 154 G HA3 -0.338 3.624 3.960 0.003 0.000 0.295 154 G C 0.754 175.637 174.900 -0.028 0.000 1.240 154 G CA 0.280 45.358 45.100 -0.037 0.000 0.985 154 G HN 0.243 nan 8.290 nan 0.000 0.555 155 R N 2.210 122.696 120.500 -0.022 0.000 2.323 155 R HA 0.217 4.559 4.340 0.003 0.000 0.198 155 R C 2.067 178.359 176.300 -0.013 0.000 0.988 155 R CA 1.422 57.512 56.100 -0.017 0.000 1.041 155 R CB -0.678 29.613 30.300 -0.014 0.000 0.926 155 R HN 2.148 nan 8.270 nan 0.000 0.476 156 G N 1.176 109.968 108.800 -0.014 0.000 2.160 156 G HA2 -0.320 3.641 3.960 0.003 0.000 0.251 156 G HA3 -0.320 3.641 3.960 0.003 0.000 0.251 156 G C 0.801 175.697 174.900 -0.006 0.000 1.008 156 G CA 0.918 46.012 45.100 -0.009 0.000 0.724 156 G HN 0.427 nan 8.290 nan 0.000 0.514 157 T N -2.616 111.934 114.554 -0.007 0.000 3.129 157 T HA 0.396 4.748 4.350 0.003 0.000 0.251 157 T C 0.704 175.403 174.700 -0.003 0.000 1.117 157 T CA 0.944 63.041 62.100 -0.005 0.000 1.034 157 T CB 0.633 69.497 68.868 -0.006 0.000 0.968 157 T HN 0.582 nan 8.240 nan 0.000 0.526 158 E N 1.881 122.079 120.200 -0.002 0.000 2.232 158 E HA 0.452 4.803 4.350 0.003 0.000 0.265 158 E C 0.149 176.751 176.600 0.003 0.000 1.001 158 E CA -0.792 55.609 56.400 0.000 0.000 0.870 158 E CB 1.253 30.953 29.700 0.001 0.000 1.175 158 E HN 0.401 nan 8.360 nan 0.000 0.407 159 T N -1.690 112.867 114.554 0.005 0.000 2.828 159 T HA 0.290 4.642 4.350 0.003 0.000 0.290 159 T C 1.162 175.868 174.700 0.010 0.000 1.019 159 T CA -0.171 61.933 62.100 0.007 0.000 1.031 159 T CB 1.283 70.156 68.868 0.007 0.000 1.001 159 T HN 0.509 nan 8.240 nan 0.000 0.531 160 A N 1.028 123.855 122.820 0.011 0.000 1.908 160 A HA -0.131 4.191 4.320 0.003 0.000 0.218 160 A C 2.078 179.673 177.584 0.019 0.000 1.181 160 A CA 1.816 53.863 52.037 0.016 0.000 0.627 160 A CB -1.003 18.006 19.000 0.015 0.000 0.818 160 A HN 0.928 nan 8.150 nan 0.000 0.445 161 D N -0.353 120.057 120.400 0.017 0.000 2.117 161 D HA -0.094 4.548 4.640 0.003 0.000 0.197 161 D C 2.139 178.452 176.300 0.021 0.000 0.987 161 D CA 1.501 55.511 54.000 0.018 0.000 0.829 161 D CB -0.386 40.422 40.800 0.014 0.000 0.961 161 D HN 0.246 nan 8.370 nan 0.000 0.460 162 V N 1.521 121.446 119.914 0.017 0.000 2.261 162 V HA -0.218 3.904 4.120 0.003 0.000 0.246 162 V C 2.605 178.713 176.094 0.023 0.000 1.047 162 V CA 1.128 63.439 62.300 0.018 0.000 1.015 162 V CB -0.400 31.430 31.823 0.013 0.000 0.642 162 V HN 0.154 nan 8.190 nan 0.000 0.446 163 I N -0.139 120.444 120.570 0.021 0.000 2.151 163 I HA -0.337 3.835 4.170 0.003 0.000 0.243 163 I C 2.673 178.817 176.117 0.045 0.000 1.080 163 I CA 1.955 63.271 61.300 0.026 0.000 1.339 163 I CB -0.421 37.590 38.000 0.019 0.000 1.039 163 I HN 0.351 nan 8.210 nan 0.000 0.409 164 Q N 1.218 121.045 119.800 0.045 0.000 2.096 164 Q HA -0.241 4.100 4.340 0.003 0.000 0.204 164 Q C 2.250 178.286 176.000 0.061 0.000 0.982 164 Q CA 1.738 57.575 55.803 0.057 0.000 0.850 164 Q CB -0.286 28.478 28.738 0.043 0.000 0.901 164 Q HN 0.294 nan 8.270 nan 0.000 0.422 165 R N -0.472 120.056 120.500 0.047 0.000 2.081 165 R HA -0.106 4.235 4.340 0.003 0.000 0.235 165 R C 2.269 178.604 176.300 0.059 0.000 1.131 165 R CA 1.523 57.651 56.100 0.046 0.000 0.960 165 R CB -0.069 30.251 30.300 0.034 0.000 0.856 165 R HN 0.218 nan 8.270 nan 0.000 0.436 166 R N 0.202 120.737 120.500 0.057 0.000 2.083 166 R HA -0.122 4.220 4.340 0.003 0.000 0.237 166 R C 2.409 178.775 176.300 0.110 0.000 1.137 166 R CA 1.697 57.835 56.100 0.064 0.000 0.951 166 R CB -0.384 29.939 30.300 0.038 0.000 0.851 166 R HN 0.279 nan 8.270 nan 0.000 0.434 167 L N 0.454 121.764 121.223 0.144 0.000 2.046 167 L HA -0.193 4.149 4.340 0.003 0.000 0.208 167 L C 1.861 178.891 176.870 0.267 0.000 1.077 167 L CA 1.110 56.123 54.840 0.289 0.000 0.747 167 L CB -0.566 41.676 42.059 0.305 0.000 0.896 167 L HN 0.140 nan 8.230 nan 0.000 0.432 168 D N -0.198 120.287 120.400 0.141 0.000 2.104 168 D HA -0.159 4.483 4.640 0.003 0.000 0.194 168 D C 2.194 178.544 176.300 0.083 0.000 0.994 168 D CA 1.784 55.833 54.000 0.081 0.000 0.830 168 D CB -0.282 40.550 40.800 0.052 0.000 0.959 168 D HN 0.232 nan 8.370 nan 0.000 0.452 169 T N 0.663 115.271 114.554 0.091 0.000 2.720 169 T HA -0.142 4.210 4.350 0.003 0.000 0.268 169 T C 1.993 176.762 174.700 0.115 0.000 1.037 169 T CA 1.640 63.791 62.100 0.084 0.000 1.144 169 T CB -0.343 68.568 68.868 0.071 0.000 0.864 169 T HN 0.210 nan 8.240 nan 0.000 0.444 170 A N 1.769 124.692 122.820 0.171 0.000 1.902 170 A HA -0.121 4.201 4.320 0.003 0.000 0.217 170 A C 2.392 180.129 177.584 0.256 0.000 1.181 170 A CA 1.363 53.544 52.037 0.241 0.000 0.623 170 A CB -0.473 18.724 19.000 0.329 0.000 0.818 170 A HN 0.407 nan 8.150 nan 0.000 0.443 171 R N -0.673 119.934 120.500 0.179 0.000 2.092 171 R HA -0.002 4.340 4.340 0.003 0.000 0.231 171 R C 1.985 178.295 176.300 0.016 0.000 1.119 171 R CA 1.391 57.493 56.100 0.004 0.000 0.970 171 R CB -0.466 29.727 30.300 -0.179 0.000 0.864 171 R HN 0.574 nan 8.270 nan 0.000 0.440 172 I N 0.986 121.579 120.570 0.040 0.000 2.179 172 I HA -0.266 3.906 4.170 0.003 0.000 0.242 172 I C 2.101 178.259 176.117 0.068 0.000 1.088 172 I CA 1.515 62.837 61.300 0.038 0.000 1.357 172 I CB -0.254 37.771 38.000 0.041 0.000 1.051 172 I HN 0.218 nan 8.210 nan 0.000 0.409 173 E N 0.759 121.025 120.200 0.112 0.000 2.051 173 E HA -0.201 4.151 4.350 0.003 0.000 0.192 173 E C 2.363 179.084 176.600 0.202 0.000 0.991 173 E CA 1.103 57.605 56.400 0.170 0.000 0.799 173 E CB -0.157 29.650 29.700 0.178 0.000 0.748 173 E HN 0.448 nan 8.360 nan 0.000 0.449 174 L N 0.758 122.094 121.223 0.188 0.000 2.043 174 L HA -0.225 4.117 4.340 0.003 0.000 0.212 174 L C 2.588 179.421 176.870 -0.062 0.000 1.075 174 L CA 1.041 55.948 54.840 0.112 0.000 0.752 174 L CB -0.553 41.597 42.059 0.151 0.000 0.891 174 L HN 0.169 nan 8.230 nan 0.000 0.432 175 A N -0.344 122.459 122.820 -0.028 0.000 2.076 175 A HA -0.051 4.271 4.320 0.003 0.000 0.220 175 A C 1.825 179.367 177.584 -0.070 0.000 1.160 175 A CA 1.710 53.714 52.037 -0.055 0.000 0.653 175 A CB -0.428 18.552 19.000 -0.034 0.000 0.801 175 A HN 0.425 nan 8.150 nan 0.000 0.455 176 A N -0.339 122.441 122.820 -0.066 0.000 2.676 176 A HA 0.357 4.678 4.320 0.003 0.000 0.297 176 A C 1.273 178.805 177.584 -0.087 0.000 1.132 176 A CA 0.376 52.396 52.037 -0.029 0.000 0.972 176 A CB -0.360 18.674 19.000 0.057 0.000 1.197 176 A HN 0.631 nan 8.150 nan 0.000 0.524 177 Q N -0.954 118.576 119.800 -0.451 0.000 2.437 177 Q HA -0.036 4.305 4.340 0.003 0.000 0.210 177 Q C 1.447 177.294 176.000 -0.255 0.000 0.972 177 Q CA 1.250 56.525 55.803 -0.880 0.000 0.903 177 Q CB -0.427 27.296 28.738 -1.692 0.000 0.967 177 Q HN 0.420 nan 8.270 nan 0.000 0.486 178 G N 1.855 110.588 108.800 -0.112 0.000 2.443 178 G HA2 -0.218 3.743 3.960 0.003 0.000 0.219 178 G HA3 -0.218 3.743 3.960 0.003 0.000 0.219 178 G C 0.926 175.871 174.900 0.075 0.000 1.131 178 G CA 0.799 45.890 45.100 -0.015 0.000 0.775 178 G HN 0.350 nan 8.290 nan 0.000 0.547 179 D N -0.041 120.447 120.400 0.145 0.000 2.350 179 D HA -0.007 4.634 4.640 0.003 0.000 0.216 179 D C 0.235 176.567 176.300 0.053 0.000 0.968 179 D CA 0.401 54.461 54.000 0.100 0.000 0.894 179 D CB -0.002 40.844 40.800 0.077 0.000 0.909 179 D HN 0.224 nan 8.370 nan 0.000 0.520 180 F N 1.139 121.094 119.950 0.008 0.000 2.377 180 F HA 0.135 4.664 4.527 0.003 0.000 0.328 180 F C 1.678 177.497 175.800 0.033 0.000 1.094 180 F CA -0.992 57.038 58.000 0.049 0.000 1.093 180 F CB 0.923 39.994 39.000 0.118 0.000 1.214 180 F HN -0.317 nan 8.300 nan 0.000 0.518 181 D N 0.599 121.099 120.400 0.167 0.000 2.178 181 D HA -0.074 4.567 4.640 0.003 0.000 0.202 181 D C 0.307 176.683 176.300 0.127 0.000 0.974 181 D CA 1.563 55.628 54.000 0.108 0.000 0.841 181 D CB 0.241 41.084 40.800 0.072 0.000 0.953 181 D HN 0.288 nan 8.370 nan 0.000 0.478 182 K N 0.122 120.633 120.400 0.184 0.000 2.523 182 K HA 0.442 4.764 4.320 0.003 0.000 0.257 182 K C -1.172 175.525 176.600 0.162 0.000 0.932 182 K CA -0.659 55.712 56.287 0.141 0.000 0.812 182 K CB 3.484 36.055 32.500 0.117 0.000 1.326 182 K HN -0.281 nan 8.250 nan 0.000 0.433 183 V N 2.301 122.280 119.914 0.109 0.000 2.409 183 V HA 0.302 4.423 4.120 0.003 0.000 0.291 183 V C -0.289 175.860 176.094 0.092 0.000 1.020 183 V CA -0.945 61.422 62.300 0.112 0.000 0.848 183 V CB 1.753 33.610 31.823 0.057 0.000 0.990 183 V HN 0.430 nan 8.190 nan 0.000 0.430 184 V N 6.012 125.983 119.914 0.095 0.000 2.370 184 V HA 0.343 4.464 4.120 0.003 0.000 0.279 184 V C 0.072 176.202 176.094 0.060 0.000 1.029 184 V CA -0.539 61.797 62.300 0.061 0.000 0.870 184 V CB 1.834 33.683 31.823 0.043 0.000 0.984 184 V HN 0.625 nan 8.190 nan 0.000 0.451 185 V N 4.621 124.564 119.914 0.048 0.000 2.432 185 V HA 0.218 4.340 4.120 0.003 0.000 0.271 185 V C 0.737 176.845 176.094 0.024 0.000 1.046 185 V CA -0.500 61.826 62.300 0.045 0.000 0.945 185 V CB 1.225 33.072 31.823 0.040 0.000 0.992 185 V HN 0.853 nan 8.190 nan 0.000 0.471 186 N N 4.579 123.288 118.700 0.015 0.000 3.050 186 N HA 0.142 4.884 4.740 0.003 0.000 0.289 186 N C 1.241 176.749 175.510 -0.004 0.000 1.209 186 N CA 0.117 53.165 53.050 -0.002 0.000 1.154 186 N CB -0.066 38.410 38.487 -0.019 0.000 1.444 186 N HN 0.521 nan 8.380 nan 0.000 0.529 187 R N 0.521 121.021 120.500 0.001 0.000 2.153 187 R HA 0.089 4.431 4.340 0.003 0.000 0.218 187 R C 0.370 176.666 176.300 -0.006 0.000 1.072 187 R CA 0.653 56.753 56.100 -0.001 0.000 0.990 187 R CB 0.312 30.614 30.300 0.004 0.000 0.889 187 R HN 0.300 nan 8.270 nan 0.000 0.452 188 R N -0.396 120.100 120.500 -0.008 0.000 2.579 188 R HA 0.024 4.366 4.340 0.003 0.000 0.260 188 R C 0.132 176.424 176.300 -0.013 0.000 1.103 188 R CA -0.437 55.657 56.100 -0.011 0.000 0.942 188 R CB 0.711 31.006 30.300 -0.008 0.000 1.251 188 R HN -0.067 nan 8.270 nan 0.000 0.450 189 L N 2.909 124.121 121.223 -0.017 0.000 1.997 189 L HA -0.145 4.197 4.340 0.003 0.000 0.216 189 L C 1.255 178.115 176.870 -0.017 0.000 1.074 189 L CA 2.289 57.117 54.840 -0.020 0.000 0.763 189 L CB -0.261 41.784 42.059 -0.024 0.000 0.890 189 L HN 0.872 nan 8.230 nan 0.000 0.434 190 E N -0.555 119.637 120.200 -0.014 0.000 2.077 190 E HA -0.168 4.184 4.350 0.003 0.000 0.193 190 E C 2.300 178.895 176.600 -0.008 0.000 0.989 190 E CA 1.585 57.978 56.400 -0.011 0.000 0.800 190 E CB -0.390 29.304 29.700 -0.010 0.000 0.746 190 E HN 0.742 nan 8.360 nan 0.000 0.452 191 S N 0.210 115.907 115.700 -0.005 0.000 2.414 191 S HA 0.092 4.563 4.470 0.003 0.000 0.227 191 S C 2.186 176.787 174.600 0.001 0.000 1.022 191 S CA 0.527 58.726 58.200 -0.001 0.000 0.958 191 S CB -0.117 63.083 63.200 0.001 0.000 0.797 191 S HN 0.262 nan 8.310 nan 0.000 0.493 192 A N 1.122 123.941 122.820 -0.002 0.000 1.873 192 A HA -0.082 4.240 4.320 0.003 0.000 0.215 192 A C 2.554 180.136 177.584 -0.003 0.000 1.186 192 A CA 1.389 53.425 52.037 -0.001 0.000 0.616 192 A CB -1.597 17.398 19.000 -0.008 0.000 0.823 192 A HN 0.716 nan 8.150 nan 0.000 0.442 193 c N -0.527 118.067 118.600 -0.010 0.000 2.413 193 c HA 0.038 4.610 4.570 0.003 0.000 0.276 193 c C 3.151 177.239 174.090 -0.004 0.000 1.236 193 c CA 1.339 57.661 56.329 -0.012 0.000 1.735 193 c CB -1.392 41.106 42.510 -0.020 0.000 2.031 193 c HN 0.683 nan 8.230 nan 0.000 0.474 194 A N 0.112 122.931 122.820 -0.002 0.000 1.883 194 A HA -0.226 4.095 4.320 0.003 0.000 0.217 194 A C 2.115 179.704 177.584 0.008 0.000 1.186 194 A CA 2.052 54.090 52.037 0.002 0.000 0.624 194 A CB -0.843 18.158 19.000 0.002 0.000 0.822 194 A HN 0.794 nan 8.150 nan 0.000 0.444 195 E N -0.494 119.712 120.200 0.010 0.000 2.085 195 E HA -0.187 4.165 4.350 0.003 0.000 0.194 195 E C 2.012 178.625 176.600 0.021 0.000 0.994 195 E CA 1.312 57.723 56.400 0.017 0.000 0.801 195 E CB -0.285 29.427 29.700 0.020 0.000 0.743 195 E HN 0.649 nan 8.360 nan 0.000 0.453 196 L N 0.362 121.596 121.223 0.019 0.000 2.056 196 L HA -0.177 4.165 4.340 0.003 0.000 0.207 196 L C 2.497 179.381 176.870 0.023 0.000 1.078 196 L CA 0.604 55.458 54.840 0.024 0.000 0.749 196 L CB -0.316 41.753 42.059 0.018 0.000 0.901 196 L HN 0.020 nan 8.230 nan 0.000 0.433 197 V N -0.897 119.027 119.914 0.015 0.000 2.332 197 V HA -0.327 3.795 4.120 0.003 0.000 0.248 197 V C 2.567 178.672 176.094 0.019 0.000 1.055 197 V CA 2.156 64.465 62.300 0.015 0.000 1.038 197 V CB -0.516 31.312 31.823 0.009 0.000 0.651 197 V HN 0.402 nan 8.190 nan 0.000 0.450 198 S N -0.190 115.521 115.700 0.018 0.000 2.382 198 S HA -0.108 4.364 4.470 0.003 0.000 0.228 198 S C 1.877 176.491 174.600 0.024 0.000 1.027 198 S CA 1.458 59.670 58.200 0.019 0.000 0.991 198 S CB -0.334 62.877 63.200 0.018 0.000 0.823 198 S HN 0.470 nan 8.310 nan 0.000 0.469 199 L N 0.636 121.877 121.223 0.029 0.000 2.056 199 L HA -0.069 4.273 4.340 0.003 0.000 0.207 199 L C 2.233 179.125 176.870 0.036 0.000 1.078 199 L CA 1.034 55.895 54.840 0.035 0.000 0.749 199 L CB -0.444 41.641 42.059 0.043 0.000 0.901 199 L HN 0.272 nan 8.230 nan 0.000 0.433 200 L N -0.923 120.321 121.223 0.036 0.000 2.072 200 L HA -0.047 4.294 4.340 0.003 0.000 0.205 200 L C 0.920 177.811 176.870 0.034 0.000 1.079 200 L CA 0.468 55.332 54.840 0.039 0.000 0.752 200 L CB -0.082 42.003 42.059 0.042 0.000 0.906 200 L HN 0.161 nan 8.230 nan 0.000 0.436 201 V N 0.000 119.931 119.914 0.028 0.000 2.409 201 V HA 0.000 4.122 4.120 0.003 0.000 0.244 201 V CA 0.000 62.315 62.300 0.024 0.000 1.235 201 V CB 0.000 31.836 31.823 0.022 0.000 1.184 201 V HN 0.000 nan 8.190 nan 0.000 0.556