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 3l6p_1_A DATA FIRST_RESID 3 DATA SEQUENCE HMADLSLEKA AEVSWEEEAE HSGASHNILV EVQDDGTMKI KXXXXXXXXX DATA SEQUENCE XXXXXXXXXX VLWDTPSPGI YRILQRGLLG RSQVGVGVFQ EGVFHTMWHV DATA SEQUENCE TRGAVLMYQG KRLEPSWASV KKDLISYGGG WRFQGSWNAG EEVQVIAVEP DATA SEQUENCE GKNPKNVQTA PGTFKTXXGE VGAIALDFKP GTSGSPIVNR EGKIVGLYGN DATA SEQUENCE GVVXXXXTYV SAIAQAKASQ E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.331 175.328 0.005 0.000 0.993 3 H CA 0.000 56.050 56.048 0.003 0.000 1.023 3 H CB 0.000 29.764 29.762 0.003 0.000 1.292 4 M N 2.289 121.636 119.600 -0.420 0.000 2.325 4 M HA 0.829 5.312 4.480 0.005 0.000 0.220 4 M C 1.549 177.801 176.300 -0.081 0.000 0.728 4 M CA 0.113 55.241 55.300 -0.286 0.000 1.790 4 M CB -0.849 31.526 32.600 -0.376 0.000 1.150 4 M HN 1.859 nan 8.290 nan 0.000 0.887 5 A N 1.571 124.363 122.820 -0.047 0.000 2.791 5 A HA -0.111 4.212 4.320 0.005 0.000 0.292 5 A C 0.636 178.220 177.584 0.000 0.000 1.487 5 A CA 1.309 53.335 52.037 -0.019 0.000 0.760 5 A CB -2.658 16.325 19.000 -0.027 0.000 1.031 5 A HN 1.701 nan 8.150 nan 0.000 0.503 6 D N -0.838 119.574 120.400 0.019 0.000 2.363 6 D HA 0.121 4.764 4.640 0.005 0.000 0.220 6 D C 0.565 176.870 176.300 0.008 0.000 0.994 6 D CA 0.580 54.594 54.000 0.023 0.000 0.890 6 D CB -0.077 40.749 40.800 0.043 0.000 0.906 6 D HN 0.698 nan 8.370 nan 0.000 0.530 7 L N 0.774 121.994 121.223 -0.006 0.000 2.334 7 L HA 0.430 4.773 4.340 0.005 0.000 0.276 7 L C 0.058 176.907 176.870 -0.035 0.000 1.014 7 L CA -0.723 54.103 54.840 -0.023 0.000 0.815 7 L CB 2.013 44.047 42.059 -0.040 0.000 1.268 7 L HN -0.029 nan 8.230 nan 0.000 0.428 8 S N 2.469 118.152 115.700 -0.028 0.000 2.618 8 S HA 0.809 5.282 4.470 0.005 0.000 0.277 8 S C -1.011 173.574 174.600 -0.025 0.000 1.138 8 S CA -0.950 57.241 58.200 -0.015 0.000 0.844 8 S CB 1.835 65.053 63.200 0.030 0.000 1.127 8 S HN 0.445 nan 8.310 nan 0.000 0.474 9 L N 0.972 122.190 121.223 -0.007 0.000 2.334 9 L HA 0.735 5.078 4.340 0.005 0.000 0.273 9 L C -0.159 176.798 176.870 0.146 0.000 1.013 9 L CA -0.555 54.263 54.840 -0.037 0.000 0.816 9 L CB 1.753 43.577 42.059 -0.391 0.000 1.278 9 L HN 0.876 nan 8.230 nan 0.000 0.431 10 E N 2.563 122.864 120.200 0.169 0.000 2.263 10 E HA 0.235 4.588 4.350 0.005 0.000 0.268 10 E C -1.299 175.312 176.600 0.020 0.000 0.884 10 E CA -0.802 55.697 56.400 0.166 0.000 0.766 10 E CB 2.192 31.950 29.700 0.096 0.000 1.196 10 E HN 0.439 nan 8.360 nan 0.000 0.416 11 K N 2.445 122.723 120.400 -0.203 0.000 2.382 11 K HA 0.250 4.573 4.320 0.005 0.000 0.275 11 K C -0.042 176.372 176.600 -0.309 0.000 1.009 11 K CA 0.826 56.693 56.287 -0.702 0.000 0.970 11 K CB 0.894 33.010 32.500 -0.640 0.000 0.934 11 K HN 0.588 nan 8.250 nan 0.000 0.479 12 A N 2.609 125.255 122.820 -0.290 0.000 2.140 12 A HA 0.453 4.776 4.320 0.005 0.000 0.199 12 A C -0.207 177.309 177.584 -0.114 0.000 1.416 12 A CA 0.630 52.582 52.037 -0.141 0.000 1.018 12 A CB 0.592 19.539 19.000 -0.088 0.000 1.117 12 A HN 0.718 nan 8.150 nan 0.000 0.480 13 A N -0.586 122.159 122.820 -0.124 0.000 2.540 13 A HA 0.628 4.951 4.320 0.005 0.000 0.291 13 A C -1.763 175.792 177.584 -0.048 0.000 1.083 13 A CA -0.622 51.371 52.037 -0.073 0.000 0.650 13 A CB 0.513 19.476 19.000 -0.061 0.000 1.292 13 A HN 0.033 nan 8.150 nan 0.000 0.435 14 E N -0.116 120.072 120.200 -0.021 0.000 2.222 14 E HA 0.530 4.883 4.350 0.005 0.000 0.267 14 E C -0.892 175.710 176.600 0.004 0.000 0.963 14 E CA -0.758 55.648 56.400 0.009 0.000 0.837 14 E CB 2.007 31.718 29.700 0.019 0.000 1.183 14 E HN 0.383 nan 8.360 nan 0.000 0.403 15 V N 1.833 121.756 119.914 0.016 0.000 2.432 15 V HA 0.340 4.463 4.120 0.005 0.000 0.271 15 V C 0.177 176.283 176.094 0.020 0.000 1.046 15 V CA -0.040 62.261 62.300 0.001 0.000 0.945 15 V CB 0.530 32.344 31.823 -0.014 0.000 0.992 15 V HN 0.787 nan 8.190 nan 0.000 0.471 16 S N 4.403 120.120 115.700 0.028 0.000 2.578 16 S HA 0.416 4.889 4.470 0.005 0.000 0.272 16 S C -1.369 173.303 174.600 0.120 0.000 1.145 16 S CA -0.908 57.339 58.200 0.078 0.000 0.835 16 S CB 1.455 64.697 63.200 0.069 0.000 1.104 16 S HN 0.797 nan 8.310 nan 0.000 0.458 17 W N 2.283 123.568 121.300 -0.024 0.000 2.287 17 W HA 0.421 5.082 4.660 0.001 0.000 0.313 17 W C -0.954 175.559 176.519 -0.011 0.000 1.267 17 W CA -0.019 57.315 57.345 -0.019 0.000 1.201 17 W CB 0.973 30.428 29.460 -0.009 0.000 1.196 17 W HN 0.750 nan 8.180 nan 0.000 0.536 18 E N 4.032 124.067 120.200 -0.274 0.000 2.092 18 E HA 0.182 4.535 4.350 0.005 0.000 0.271 18 E C 0.230 176.680 176.600 -0.249 0.000 0.919 18 E CA -0.125 56.170 56.400 -0.175 0.000 0.760 18 E CB 1.071 30.667 29.700 -0.175 0.000 1.106 18 E HN 0.639 nan 8.360 nan 0.000 0.408 19 E N 1.451 121.678 120.200 0.045 0.000 2.414 19 E HA 0.343 4.696 4.350 0.005 0.000 0.263 19 E C 0.817 177.431 176.600 0.024 0.000 1.000 19 E CA 0.414 56.887 56.400 0.120 0.000 0.914 19 E CB -0.538 29.279 29.700 0.194 0.000 0.948 19 E HN 0.616 nan 8.360 nan 0.000 0.444 20 E N -1.664 118.558 120.200 0.036 0.000 3.303 20 E HA 0.073 4.426 4.350 0.005 0.000 0.302 20 E C 0.496 177.085 176.600 -0.019 0.000 0.902 20 E CA 1.475 57.889 56.400 0.024 0.000 1.042 20 E CB -2.500 27.214 29.700 0.024 0.000 1.528 20 E HN 2.301 nan 8.360 nan 0.000 0.424 21 A N -0.280 122.486 122.820 -0.089 0.000 2.332 21 A HA 0.579 4.902 4.320 0.005 0.000 0.258 21 A C 0.442 178.013 177.584 -0.020 0.000 1.087 21 A CA 0.506 52.473 52.037 -0.117 0.000 0.802 21 A CB 0.498 19.337 19.000 -0.268 0.000 1.042 21 A HN 0.685 nan 8.150 nan 0.000 0.489 22 E N 0.471 120.661 120.200 -0.016 0.000 2.414 22 E HA 0.039 4.392 4.350 0.005 0.000 0.263 22 E C -0.549 176.098 176.600 0.077 0.000 1.000 22 E CA 0.174 56.604 56.400 0.051 0.000 0.914 22 E CB 0.193 29.907 29.700 0.024 0.000 0.948 22 E HN 0.711 nan 8.360 nan 0.000 0.444 23 H N 1.786 120.860 119.070 0.008 0.000 2.467 23 H HA 0.281 4.839 4.556 0.004 0.000 0.331 23 H C -0.485 174.889 175.328 0.077 0.000 1.120 23 H CA -0.504 55.585 56.048 0.069 0.000 1.270 23 H CB 1.865 31.734 29.762 0.180 0.000 1.466 23 H HN 0.309 nan 8.280 nan 0.000 0.504 24 S N 1.822 117.605 115.700 0.139 0.000 2.541 24 S HA 0.680 5.153 4.470 0.005 0.000 0.271 24 S C -0.684 173.918 174.600 0.002 0.000 1.133 24 S CA 0.140 58.380 58.200 0.066 0.000 0.876 24 S CB 1.930 65.136 63.200 0.010 0.000 1.105 24 S HN 1.112 nan 8.310 nan 0.000 0.470 25 G N 1.083 109.859 108.800 -0.039 0.000 2.333 25 G HA2 0.496 4.459 3.960 0.005 0.000 0.330 25 G HA3 0.496 4.459 3.960 0.005 0.000 0.330 25 G C 0.447 175.275 174.900 -0.119 0.000 1.465 25 G CA -0.057 44.990 45.100 -0.088 0.000 0.996 25 G HN 1.389 nan 8.290 nan 0.000 0.655 26 A N -0.384 122.379 122.820 -0.095 0.000 1.972 26 A HA 0.455 4.778 4.320 0.005 0.000 0.219 26 A C 1.697 179.206 177.584 -0.126 0.000 1.169 26 A CA 2.797 54.787 52.037 -0.079 0.000 0.635 26 A CB -0.483 18.494 19.000 -0.039 0.000 0.810 26 A HN 2.522 nan 8.150 nan 0.000 0.446 27 S N -1.952 113.618 115.700 -0.216 0.000 2.607 27 S HA 0.630 5.103 4.470 0.005 0.000 0.273 27 S C -1.081 173.264 174.600 -0.425 0.000 1.148 27 S CA -0.931 57.139 58.200 -0.217 0.000 0.833 27 S CB 1.076 64.243 63.200 -0.055 0.000 1.130 27 S HN 0.344 nan 8.310 nan 0.000 0.470 28 H N 1.108 120.233 119.070 0.091 0.000 2.572 28 H HA 0.525 5.085 4.556 0.006 0.000 0.359 28 H C -0.980 174.415 175.328 0.112 0.000 1.134 28 H CA -0.810 55.313 56.048 0.124 0.000 1.187 28 H CB 1.603 31.439 29.762 0.123 0.000 1.597 28 H HN 0.564 nan 8.280 nan 0.000 0.524 29 N N 2.568 121.417 118.700 0.248 0.000 2.444 29 N HA 0.348 5.091 4.740 0.005 0.000 0.262 29 N C -0.518 175.101 175.510 0.183 0.000 0.974 29 N CA -0.296 52.865 53.050 0.184 0.000 0.933 29 N CB 1.408 40.000 38.487 0.175 0.000 1.137 29 N HN 0.464 nan 8.380 nan 0.000 0.498 30 I N 2.248 122.899 120.570 0.137 0.000 2.447 30 I HA 0.227 4.400 4.170 0.005 0.000 0.287 30 I C -0.652 175.511 176.117 0.076 0.000 1.023 30 I CA -0.951 60.416 61.300 0.112 0.000 1.083 30 I CB 2.031 40.087 38.000 0.094 0.000 1.245 30 I HN 0.137 nan 8.210 nan 0.000 0.434 31 L N 8.520 129.784 121.223 0.068 0.000 2.281 31 L HA 0.440 4.783 4.340 0.005 0.000 0.285 31 L C -0.598 176.292 176.870 0.033 0.000 1.074 31 L CA 0.069 54.934 54.840 0.043 0.000 0.817 31 L CB 1.107 43.186 42.059 0.033 0.000 1.168 31 L HN 0.310 nan 8.230 nan 0.000 0.434 32 V N 5.409 125.338 119.914 0.025 0.000 2.417 32 V HA 0.358 4.481 4.120 0.005 0.000 0.291 32 V C -0.082 176.019 176.094 0.012 0.000 1.024 32 V CA -0.737 61.575 62.300 0.019 0.000 0.861 32 V CB 1.679 33.514 31.823 0.019 0.000 0.985 32 V HN 0.766 nan 8.190 nan 0.000 0.436 33 E N 3.938 124.144 120.200 0.010 0.000 2.130 33 E HA 0.475 4.828 4.350 0.005 0.000 0.284 33 E C -1.298 175.305 176.600 0.005 0.000 1.018 33 E CA -0.357 56.046 56.400 0.005 0.000 0.817 33 E CB 1.579 31.282 29.700 0.004 0.000 1.078 33 E HN 0.474 nan 8.360 nan 0.000 0.396 34 V N 4.865 124.781 119.914 0.004 0.000 2.427 34 V HA 0.221 4.344 4.120 0.005 0.000 0.286 34 V C -0.143 175.952 176.094 0.001 0.000 1.034 34 V CA -0.514 61.787 62.300 0.003 0.000 0.893 34 V CB 1.619 33.444 31.823 0.003 0.000 0.982 34 V HN 0.766 nan 8.190 nan 0.000 0.452 35 Q N 1.929 121.730 119.800 0.001 0.000 2.306 35 Q HA 0.316 4.659 4.340 0.005 0.000 0.265 35 Q C 0.238 176.238 176.000 0.001 0.000 1.022 35 Q CA -0.717 55.087 55.803 0.001 0.000 0.853 35 Q CB 1.764 30.502 28.738 0.001 0.000 1.327 35 Q HN 0.698 nan 8.270 nan 0.000 0.449 36 D N 0.789 121.189 120.400 -0.000 0.000 2.228 36 D HA -0.183 4.460 4.640 0.005 0.000 0.203 36 D C 0.740 177.040 176.300 0.000 0.000 0.988 36 D CA 1.251 55.251 54.000 -0.000 0.000 0.864 36 D CB -0.000 40.799 40.800 -0.000 0.000 0.928 36 D HN 0.600 nan 8.370 nan 0.000 0.469 37 D N -0.857 119.543 120.400 0.000 0.000 2.338 37 D HA 0.087 4.730 4.640 0.005 0.000 0.239 37 D C 1.448 177.749 176.300 0.001 0.000 1.095 37 D CA 0.693 54.693 54.000 0.000 0.000 0.888 37 D CB -0.343 40.458 40.800 0.000 0.000 0.899 37 D HN 0.241 nan 8.370 nan 0.000 0.525 38 G N -0.045 108.755 108.800 0.001 0.000 2.176 38 G HA2 -0.254 3.709 3.960 0.005 0.000 0.253 38 G HA3 -0.254 3.709 3.960 0.005 0.000 0.253 38 G C 0.387 175.289 174.900 0.002 0.000 0.979 38 G CA 0.379 45.479 45.100 0.001 0.000 0.641 38 G HN 0.691 nan 8.290 nan 0.000 0.530 39 T N -1.129 113.426 114.554 0.002 0.000 2.882 39 T HA 0.714 5.067 4.350 0.005 0.000 0.287 39 T C 0.049 174.751 174.700 0.003 0.000 0.992 39 T CA -0.364 61.737 62.100 0.002 0.000 1.076 39 T CB 2.389 71.259 68.868 0.002 0.000 0.961 39 T HN 0.426 nan 8.240 nan 0.000 0.490 40 M N 2.201 121.803 119.600 0.004 0.000 2.263 40 M HA 0.553 5.036 4.480 0.005 0.000 0.295 40 M C -1.420 174.883 176.300 0.006 0.000 1.028 40 M CA -0.796 54.506 55.300 0.005 0.000 0.921 40 M CB 1.946 34.549 32.600 0.005 0.000 1.601 40 M HN 0.620 nan 8.290 nan 0.000 0.440 41 K N 3.966 124.370 120.400 0.007 0.000 2.378 41 K HA 0.561 4.884 4.320 0.005 0.000 0.252 41 K C -1.069 175.538 176.600 0.012 0.000 0.931 41 K CA -0.532 55.760 56.287 0.008 0.000 0.794 41 K CB 1.606 34.110 32.500 0.007 0.000 1.181 41 K HN 0.559 nan 8.250 nan 0.000 0.425 42 I N 3.695 124.273 120.570 0.014 0.000 2.363 42 I HA 0.170 4.343 4.170 0.005 0.000 0.292 42 I C 1.107 177.238 176.117 0.024 0.000 1.075 42 I CA -0.163 61.150 61.300 0.021 0.000 1.333 42 I CB -0.120 37.894 38.000 0.023 0.000 1.415 42 I HN 0.630 nan 8.210 nan 0.000 0.502 64 L N 5.044 125.973 121.223 -0.490 0.000 2.361 64 L HA 0.526 4.869 4.340 0.005 0.000 0.278 64 L C -0.357 176.205 176.870 -0.514 0.000 1.113 64 L CA 0.415 55.025 54.840 -0.385 0.000 0.849 64 L CB 0.256 42.205 42.059 -0.183 0.000 1.155 64 L HN 0.644 nan 8.230 nan 0.000 0.452 65 W N 3.574 124.873 121.300 -0.002 0.000 2.251 65 W HA 0.212 4.874 4.660 0.004 0.000 0.329 65 W C 0.464 176.975 176.519 -0.015 0.000 1.234 65 W CA -0.565 56.776 57.345 -0.006 0.000 1.228 65 W CB 0.425 29.884 29.460 -0.003 0.000 1.135 65 W HN 0.524 nan 8.180 nan 0.000 0.576 66 D N 1.726 122.272 120.400 0.243 0.000 2.713 66 D HA 0.137 4.780 4.640 0.005 0.000 0.229 66 D C -0.548 175.815 176.300 0.105 0.000 1.136 66 D CA 0.346 54.419 54.000 0.122 0.000 1.010 66 D CB -0.010 40.847 40.800 0.095 0.000 1.084 66 D HN 0.210 nan 8.370 nan 0.000 0.495 67 T N 0.678 115.286 114.554 0.090 0.000 2.868 67 T HA 0.531 4.884 4.350 0.005 0.000 0.306 67 T C -2.730 171.925 174.700 -0.075 0.000 1.224 67 T CA -1.706 60.398 62.100 0.006 0.000 1.012 67 T CB 1.155 70.034 68.868 0.018 0.000 1.221 67 T HN -0.110 nan 8.240 nan 0.000 0.499 68 P HA 0.250 nan 4.420 nan 0.000 0.268 68 P C -0.825 176.300 177.300 -0.292 0.000 1.204 68 P CA -0.131 62.690 63.100 -0.465 0.000 0.768 68 P CB 0.500 31.218 31.700 -1.637 0.000 0.842 69 S N 4.075 119.771 115.700 -0.008 0.000 2.515 69 S HA 0.162 4.635 4.470 0.005 0.000 0.285 69 S C -2.160 172.568 174.600 0.214 0.000 1.265 69 S CA -1.159 57.116 58.200 0.125 0.000 1.079 69 S CB -0.614 62.697 63.200 0.185 0.000 0.877 69 S HN 0.189 nan 8.310 nan 0.000 0.493 70 P HA 0.377 nan 4.420 nan 0.000 0.265 70 P C 0.322 177.806 177.300 0.307 0.000 1.193 70 P CA 0.384 63.647 63.100 0.270 0.000 0.765 70 P CB 0.495 32.300 31.700 0.175 0.000 0.823 71 G N 1.853 110.900 108.800 0.412 0.000 2.333 71 G HA2 0.302 4.265 3.960 0.005 0.000 0.288 71 G HA3 0.302 4.265 3.960 0.005 0.000 0.288 71 G C -1.751 173.375 174.900 0.376 0.000 1.286 71 G CA -0.767 44.508 45.100 0.292 0.000 0.865 71 G HN 0.380 nan 8.290 nan 0.000 0.506 72 I N 0.528 121.191 120.570 0.157 0.000 2.377 72 I HA 0.540 4.713 4.170 0.005 0.000 0.293 72 I C -0.932 175.234 176.117 0.082 0.000 0.987 72 I CA -0.676 60.728 61.300 0.173 0.000 1.185 72 I CB 1.478 39.501 38.000 0.038 0.000 1.341 72 I HN 0.445 nan 8.210 nan 0.000 0.455 73 Y N 4.136 124.507 120.300 0.119 0.000 2.499 73 Y HA 0.523 5.076 4.550 0.005 0.000 0.347 73 Y C 0.007 175.956 175.900 0.083 0.000 0.987 73 Y CA -1.076 57.080 58.100 0.094 0.000 1.044 73 Y CB 1.891 40.407 38.460 0.094 0.000 1.245 73 Y HN 0.403 nan 8.280 nan 0.000 0.461 74 R N 2.518 123.119 120.500 0.167 0.000 2.410 74 R HA 0.521 4.864 4.340 0.005 0.000 0.288 74 R C -1.117 175.246 176.300 0.106 0.000 1.051 74 R CA -0.480 55.682 56.100 0.104 0.000 1.021 74 R CB 0.926 31.258 30.300 0.052 0.000 1.032 74 R HN 0.558 nan 8.270 nan 0.000 0.481 75 I N 4.335 124.956 120.570 0.084 0.000 2.354 75 I HA 0.304 4.477 4.170 0.005 0.000 0.292 75 I C -0.418 175.714 176.117 0.026 0.000 0.989 75 I CA -0.458 60.869 61.300 0.046 0.000 1.188 75 I CB 1.062 39.096 38.000 0.056 0.000 1.342 75 I HN 0.300 nan 8.210 nan 0.000 0.457 76 L N 6.294 127.524 121.223 0.012 0.000 2.386 76 L HA 0.533 4.876 4.340 0.005 0.000 0.271 76 L C -0.580 176.295 176.870 0.008 0.000 0.993 76 L CA -0.596 54.254 54.840 0.016 0.000 0.819 76 L CB 2.116 44.190 42.059 0.024 0.000 1.294 76 L HN 0.556 nan 8.230 nan 0.000 0.414 77 Q N 2.800 122.606 119.800 0.011 0.000 2.333 77 Q HA 0.386 4.729 4.340 0.005 0.000 0.267 77 Q C -0.758 175.250 176.000 0.013 0.000 1.012 77 Q CA -0.858 54.950 55.803 0.009 0.000 0.824 77 Q CB 2.150 30.892 28.738 0.008 0.000 1.290 77 Q HN 0.489 nan 8.270 nan 0.000 0.449 78 R N 2.411 122.920 120.500 0.014 0.000 2.296 78 R HA 0.372 4.715 4.340 0.005 0.000 0.323 78 R C -0.272 176.036 176.300 0.014 0.000 1.067 78 R CA 0.339 56.448 56.100 0.014 0.000 0.946 78 R CB 0.341 30.650 30.300 0.015 0.000 0.991 78 R HN 0.769 nan 8.270 nan 0.000 0.448 79 G N 2.388 111.195 108.800 0.012 0.000 3.107 79 G HA2 0.260 4.223 3.960 0.005 0.000 0.232 79 G HA3 0.260 4.223 3.960 0.005 0.000 0.232 79 G C 0.391 175.297 174.900 0.010 0.000 1.339 79 G CA -0.669 44.438 45.100 0.011 0.000 1.033 79 G HN 0.550 nan 8.290 nan 0.000 0.567 80 L N -1.011 120.217 121.223 0.009 0.000 2.249 80 L HA 0.184 4.527 4.340 0.005 0.000 0.207 80 L C 2.080 178.955 176.870 0.008 0.000 1.090 80 L CA 0.308 55.153 54.840 0.008 0.000 0.802 80 L CB -0.018 42.045 42.059 0.006 0.000 0.947 80 L HN 0.193 nan 8.230 nan 0.000 0.453 81 L N -0.242 120.986 121.223 0.008 0.000 2.627 81 L HA 0.333 4.676 4.340 0.005 0.000 0.232 81 L C 0.774 177.649 176.870 0.009 0.000 1.150 81 L CA 0.374 55.219 54.840 0.008 0.000 0.917 81 L CB -0.441 41.623 42.059 0.008 0.000 1.104 81 L HN 0.248 nan 8.230 nan 0.000 0.445 82 G N -0.588 108.217 108.800 0.010 0.000 2.462 82 G HA2 -0.136 3.827 3.960 0.005 0.000 0.685 82 G HA3 -0.136 3.827 3.960 0.005 0.000 0.685 82 G C -0.603 174.304 174.900 0.012 0.000 1.295 82 G CA -1.078 44.028 45.100 0.011 0.000 0.941 82 G HN -0.007 nan 8.290 nan 0.000 0.554 83 R N 0.542 121.050 120.500 0.014 0.000 2.370 83 R HA 0.450 4.793 4.340 0.005 0.000 0.309 83 R C 0.839 177.149 176.300 0.016 0.000 1.059 83 R CA 0.556 56.666 56.100 0.016 0.000 0.981 83 R CB 0.769 31.079 30.300 0.018 0.000 0.972 83 R HN 0.845 nan 8.270 nan 0.000 0.437 84 S N 2.284 117.994 115.700 0.016 0.000 2.565 84 S HA 0.119 4.592 4.470 0.005 0.000 0.290 84 S C -0.176 174.436 174.600 0.021 0.000 1.150 84 S CA -0.951 57.260 58.200 0.018 0.000 1.058 84 S CB 1.937 65.148 63.200 0.018 0.000 1.032 84 S HN 0.629 nan 8.310 nan 0.000 0.510 85 Q N 1.751 121.566 119.800 0.025 0.000 2.307 85 Q HA 0.326 4.669 4.340 0.005 0.000 0.259 85 Q C 0.644 176.663 176.000 0.033 0.000 0.998 85 Q CA -0.508 55.312 55.803 0.029 0.000 0.923 85 Q CB 0.789 29.545 28.738 0.030 0.000 1.196 85 Q HN 0.822 nan 8.270 nan 0.000 0.416 86 V N 0.976 120.907 119.914 0.028 0.000 3.650 86 V HA 0.568 4.691 4.120 0.005 0.000 0.271 86 V C 0.557 176.670 176.094 0.032 0.000 1.281 86 V CA 0.661 62.978 62.300 0.029 0.000 1.120 86 V CB -0.010 31.819 31.823 0.011 0.000 0.856 86 V HN 0.728 nan 8.190 nan 0.000 0.443 87 G N -1.000 107.821 108.800 0.036 0.000 2.321 87 G HA2 0.514 4.477 3.960 0.005 0.000 0.296 87 G HA3 0.514 4.477 3.960 0.005 0.000 0.296 87 G C -1.842 173.093 174.900 0.058 0.000 1.287 87 G CA 0.083 45.207 45.100 0.039 0.000 0.846 87 G HN 0.324 nan 8.290 nan 0.000 0.508 88 V N -0.611 119.340 119.914 0.063 0.000 3.007 88 V HA 0.986 5.109 4.120 0.005 0.000 0.311 88 V C 0.649 176.772 176.094 0.048 0.000 1.120 88 V CA 0.374 62.722 62.300 0.080 0.000 0.980 88 V CB 1.867 33.720 31.823 0.051 0.000 1.033 88 V HN 1.836 nan 8.190 nan 0.000 0.429 89 G N 1.082 109.912 108.800 0.051 0.000 2.749 89 G HA2 0.689 4.652 3.960 0.005 0.000 0.300 89 G HA3 0.689 4.652 3.960 0.005 0.000 0.300 89 G C -2.062 172.698 174.900 -0.234 0.000 1.352 89 G CA -0.534 44.367 45.100 -0.332 0.000 0.789 89 G HN 0.619 nan 8.290 nan 0.000 0.509 90 V N 0.391 120.020 119.914 -0.477 0.000 2.525 90 V HA 0.425 4.548 4.120 0.005 0.000 0.299 90 V C -1.077 175.002 176.094 -0.025 0.000 1.034 90 V CA -0.560 61.720 62.300 -0.034 0.000 0.863 90 V CB 1.464 33.325 31.823 0.062 0.000 0.999 90 V HN 0.590 nan 8.190 nan 0.000 0.423 91 F N 3.670 123.774 119.950 0.255 0.000 2.456 91 F HA 0.498 5.028 4.527 0.005 0.000 0.358 91 F C 0.482 176.393 175.800 0.185 0.000 1.095 91 F CA 0.364 58.501 58.000 0.228 0.000 1.216 91 F CB 0.967 40.048 39.000 0.135 0.000 1.125 91 F HN 0.493 nan 8.300 nan 0.000 0.549 92 Q N 3.345 123.384 119.800 0.399 0.000 2.289 92 Q HA 0.228 4.571 4.340 0.005 0.000 0.270 92 Q C -0.700 175.417 176.000 0.194 0.000 1.038 92 Q CA -0.641 55.306 55.803 0.240 0.000 0.812 92 Q CB 1.370 30.207 28.738 0.166 0.000 1.300 92 Q HN 0.757 nan 8.270 nan 0.000 0.427 93 E N 2.527 122.792 120.200 0.109 0.000 2.328 93 E HA -0.310 4.043 4.350 0.005 0.000 0.233 93 E C 0.484 177.124 176.600 0.066 0.000 1.219 93 E CA 0.758 57.181 56.400 0.040 0.000 0.717 93 E CB -1.591 28.116 29.700 0.011 0.000 1.210 93 E HN 1.140 nan 8.360 nan 0.000 0.381 94 G N -1.692 107.177 108.800 0.116 0.000 2.184 94 G HA2 -0.348 3.615 3.960 0.005 0.000 0.264 94 G HA3 -0.348 3.615 3.960 0.005 0.000 0.264 94 G C 0.304 175.372 174.900 0.281 0.000 0.975 94 G CA 0.250 45.420 45.100 0.117 0.000 0.642 94 G HN 0.407 nan 8.290 nan 0.000 0.536 95 V N 0.807 120.905 119.914 0.305 0.000 2.459 95 V HA 0.678 4.801 4.120 0.005 0.000 0.295 95 V C -0.150 176.033 176.094 0.147 0.000 1.029 95 V CA -0.952 61.447 62.300 0.166 0.000 0.874 95 V CB 1.657 33.391 31.823 -0.148 0.000 0.985 95 V HN 0.294 nan 8.190 nan 0.000 0.438 96 F N 4.555 124.340 119.950 -0.275 0.000 2.410 96 F HA 0.599 5.129 4.527 0.005 0.000 0.349 96 F C 0.040 175.602 175.800 -0.396 0.000 1.117 96 F CA -0.342 57.254 58.000 -0.673 0.000 1.104 96 F CB 0.593 38.923 39.000 -1.117 0.000 1.122 96 F HN 0.556 nan 8.300 nan 0.000 0.483 97 H N 3.100 121.625 119.070 -0.908 0.000 2.505 97 H HA 0.558 5.117 4.556 0.006 0.000 0.338 97 H C 0.149 175.135 175.328 -0.570 0.000 1.057 97 H CA -0.528 55.130 56.048 -0.650 0.000 1.202 97 H CB 1.815 30.960 29.762 -1.029 0.000 1.466 97 H HN 0.663 nan 8.280 nan 0.000 0.499 98 T N 1.371 115.906 114.554 -0.031 0.000 2.618 98 T HA 0.461 4.814 4.350 0.005 0.000 0.293 98 T C -0.950 173.887 174.700 0.228 0.000 1.093 98 T CA -0.883 61.223 62.100 0.010 0.000 1.061 98 T CB 0.832 69.629 68.868 -0.118 0.000 1.498 98 T HN 0.391 nan 8.240 nan 0.000 0.494 99 M N 1.862 121.526 119.600 0.108 0.000 2.318 99 M HA 0.218 4.701 4.480 0.005 0.000 0.347 99 M C 0.997 177.333 176.300 0.060 0.000 1.175 99 M CA -0.672 54.680 55.300 0.087 0.000 1.075 99 M CB 1.280 33.828 32.600 -0.087 0.000 1.614 99 M HN 0.845 nan 8.290 nan 0.000 0.456 100 W N 4.737 126.034 121.300 -0.005 0.000 2.342 100 W HA -0.216 4.447 4.660 0.005 0.000 0.297 100 W C 1.911 178.424 176.519 -0.010 0.000 1.213 100 W CA 2.303 59.642 57.345 -0.009 0.000 1.251 100 W CB -0.297 29.143 29.460 -0.032 0.000 1.136 100 W HN 0.873 nan 8.180 nan 0.000 0.526 101 H N -0.385 118.644 119.070 -0.069 0.000 2.524 101 H HA -0.070 4.489 4.556 0.005 0.000 0.282 101 H C 2.072 177.289 175.328 -0.185 0.000 1.016 101 H CA 1.346 57.276 56.048 -0.197 0.000 1.270 101 H CB -1.017 28.722 29.762 -0.038 0.000 1.394 101 H HN 0.092 nan 8.280 nan 0.000 0.568 102 V N 1.659 121.215 119.914 -0.597 0.000 2.346 102 V HA -0.173 3.950 4.120 0.005 0.000 0.244 102 V C 2.766 178.733 176.094 -0.212 0.000 1.037 102 V CA 2.440 64.530 62.300 -0.349 0.000 1.029 102 V CB -0.336 31.314 31.823 -0.288 0.000 0.663 102 V HN 0.736 nan 8.190 nan 0.000 0.454 103 T N -3.812 110.608 114.554 -0.223 0.000 2.969 103 T HA 0.109 4.462 4.350 0.005 0.000 0.250 103 T C 0.999 175.502 174.700 -0.329 0.000 1.021 103 T CA -0.056 61.943 62.100 -0.168 0.000 1.003 103 T CB 0.004 68.888 68.868 0.026 0.000 1.040 103 T HN 0.376 nan 8.240 nan 0.000 0.492 104 R N 1.157 121.199 120.500 -0.764 0.000 3.516 104 R HA -0.177 4.166 4.340 0.005 0.000 0.271 104 R C 1.189 177.052 176.300 -0.728 0.000 1.098 104 R CA 0.431 55.688 56.100 -1.405 0.000 0.732 104 R CB -2.406 27.372 30.300 -0.871 0.000 1.152 104 R HN 0.981 nan 8.270 nan 0.000 0.455 105 G N -1.778 106.865 108.800 -0.263 0.000 2.157 105 G HA2 -0.300 3.663 3.960 0.005 0.000 0.248 105 G HA3 -0.300 3.663 3.960 0.005 0.000 0.248 105 G C 0.328 175.293 174.900 0.108 0.000 0.979 105 G CA 0.286 45.430 45.100 0.073 0.000 0.650 105 G HN 0.906 nan 8.290 nan 0.000 0.529 106 A N 0.083 122.957 122.820 0.089 0.000 2.483 106 A HA 0.616 4.939 4.320 0.005 0.000 0.238 106 A C 1.304 179.019 177.584 0.218 0.000 1.070 106 A CA 0.417 52.518 52.037 0.107 0.000 0.770 106 A CB 0.321 19.345 19.000 0.040 0.000 1.008 106 A HN 1.972 nan 8.150 nan 0.000 0.497 107 V N 1.042 121.047 119.914 0.153 0.000 2.763 107 V HA 0.400 4.523 4.120 0.005 0.000 0.306 107 V C -0.017 176.102 176.094 0.043 0.000 1.059 107 V CA -0.001 62.388 62.300 0.148 0.000 1.138 107 V CB -0.326 31.544 31.823 0.079 0.000 0.940 107 V HN 0.578 nan 8.190 nan 0.000 0.489 108 L N 5.285 126.483 121.223 -0.042 0.000 2.322 108 L HA 0.567 4.910 4.340 0.005 0.000 0.281 108 L C -0.131 176.685 176.870 -0.091 0.000 1.014 108 L CA -0.703 54.034 54.840 -0.171 0.000 0.815 108 L CB 1.901 43.677 42.059 -0.473 0.000 1.247 108 L HN 0.538 nan 8.230 nan 0.000 0.421 109 M N 3.500 123.069 119.600 -0.052 0.000 2.108 109 M HA 0.312 4.795 4.480 0.005 0.000 0.354 109 M C -0.998 175.352 176.300 0.084 0.000 1.229 109 M CA -0.292 55.013 55.300 0.009 0.000 1.081 109 M CB 0.497 33.103 32.600 0.010 0.000 1.606 109 M HN 0.307 nan 8.290 nan 0.000 0.467 110 Y N 3.135 123.389 120.300 -0.076 0.000 2.373 110 Y HA 0.274 4.827 4.550 0.005 0.000 0.336 110 Y C -0.140 175.744 175.900 -0.027 0.000 0.979 110 Y CA -0.871 57.197 58.100 -0.052 0.000 1.080 110 Y CB 1.170 39.593 38.460 -0.061 0.000 1.190 110 Y HN 0.831 nan 8.280 nan 0.000 0.446 111 Q N 4.360 123.878 119.800 -0.469 0.000 2.439 111 Q HA -0.268 4.075 4.340 0.005 0.000 0.325 111 Q C 1.126 177.018 176.000 -0.180 0.000 1.372 111 Q CA 1.151 56.725 55.803 -0.383 0.000 0.909 111 Q CB -1.815 26.607 28.738 -0.527 0.000 1.167 111 Q HN 1.372 nan 8.270 nan 0.000 0.418 112 G N -0.554 108.186 108.800 -0.100 0.000 2.284 112 G HA2 -0.379 3.584 3.960 0.005 0.000 0.261 112 G HA3 -0.379 3.584 3.960 0.005 0.000 0.261 112 G C 0.189 175.067 174.900 -0.036 0.000 0.997 112 G CA 0.852 45.918 45.100 -0.057 0.000 0.621 112 G HN 0.371 nan 8.290 nan 0.000 0.534 113 K N 0.732 121.109 120.400 -0.038 0.000 2.218 113 K HA 0.544 4.867 4.320 0.005 0.000 0.276 113 K C 0.604 177.217 176.600 0.021 0.000 1.022 113 K CA -0.474 55.810 56.287 -0.005 0.000 0.946 113 K CB 0.747 33.246 32.500 -0.002 0.000 1.000 113 K HN 0.240 nan 8.250 nan 0.000 0.468 114 R N 2.640 123.157 120.500 0.028 0.000 2.234 114 R HA 0.256 4.599 4.340 0.005 0.000 0.324 114 R C -0.582 175.762 176.300 0.073 0.000 1.054 114 R CA -0.382 55.742 56.100 0.040 0.000 0.912 114 R CB 0.382 30.702 30.300 0.033 0.000 1.030 114 R HN 0.345 nan 8.270 nan 0.000 0.455 115 L N 3.474 124.747 121.223 0.084 0.000 2.272 115 L HA 0.336 4.679 4.340 0.005 0.000 0.289 115 L C 0.292 177.343 176.870 0.302 0.000 1.032 115 L CA -0.491 54.447 54.840 0.163 0.000 0.810 115 L CB 1.201 43.313 42.059 0.089 0.000 1.205 115 L HN 0.412 nan 8.230 nan 0.000 0.422 116 E N 4.607 124.978 120.200 0.285 0.000 2.214 116 E HA 0.385 4.738 4.350 0.005 0.000 0.274 116 E C -2.392 174.275 176.600 0.111 0.000 0.977 116 E CA -1.844 54.689 56.400 0.223 0.000 0.827 116 E CB 1.724 31.488 29.700 0.107 0.000 1.130 116 E HN 0.285 nan 8.360 nan 0.000 0.394 117 P HA 0.077 nan 4.420 nan 0.000 0.271 117 P C -0.143 177.011 177.300 -0.244 0.000 1.218 117 P CA 0.053 62.719 63.100 -0.723 0.000 0.780 117 P CB 1.055 32.403 31.700 -0.588 0.000 0.901 118 S N 0.263 115.864 115.700 -0.165 0.000 2.665 118 S HA 0.171 4.644 4.470 0.005 0.000 0.240 118 S C -0.203 174.471 174.600 0.124 0.000 1.081 118 S CA 0.034 58.242 58.200 0.013 0.000 0.887 118 S CB 0.081 63.318 63.200 0.062 0.000 0.805 118 S HN 0.686 nan 8.310 nan 0.000 0.486 119 W N 0.685 121.930 121.300 -0.092 0.000 3.217 119 W HA 0.680 5.343 4.660 0.005 0.000 0.323 119 W C -1.839 174.651 176.519 -0.048 0.000 1.216 119 W CA -0.626 56.685 57.345 -0.056 0.000 1.194 119 W CB 1.109 30.561 29.460 -0.013 0.000 1.397 119 W HN 0.058 nan 8.180 nan 0.000 0.537 120 A N 2.745 124.907 122.820 -1.097 0.000 2.572 120 A HA 0.710 5.033 4.320 0.005 0.000 0.295 120 A C -1.558 175.081 177.584 -1.575 0.000 1.072 120 A CA -0.540 50.815 52.037 -1.136 0.000 0.691 120 A CB 1.851 20.489 19.000 -0.603 0.000 1.291 120 A HN 0.805 nan 8.150 nan 0.000 0.404 121 S N 1.428 116.378 115.700 -1.249 0.000 2.745 121 S HA 0.408 4.881 4.470 0.005 0.000 0.283 121 S C 0.633 174.878 174.600 -0.591 0.000 1.170 121 S CA -0.311 57.397 58.200 -0.819 0.000 1.119 121 S CB 0.675 63.516 63.200 -0.598 0.000 1.035 121 S HN 0.962 nan 8.310 nan 0.000 0.483 122 V N 5.181 124.682 119.914 -0.688 0.000 2.343 122 V HA -0.090 4.033 4.120 0.005 0.000 0.247 122 V C 3.128 179.044 176.094 -0.297 0.000 1.051 122 V CA 2.566 64.466 62.300 -0.666 0.000 1.036 122 V CB -1.236 30.179 31.823 -0.680 0.000 0.654 122 V HN 0.901 nan 8.190 nan 0.000 0.451 123 K N 0.419 120.669 120.400 -0.250 0.000 2.057 123 K HA -0.175 4.148 4.320 0.005 0.000 0.207 123 K C 1.995 178.535 176.600 -0.101 0.000 1.049 123 K CA 1.778 57.980 56.287 -0.142 0.000 0.931 123 K CB -0.592 31.835 32.500 -0.121 0.000 0.714 123 K HN 0.597 nan 8.250 nan 0.000 0.440 124 K N -0.304 120.023 120.400 -0.122 0.000 2.444 124 K HA 0.024 4.347 4.320 0.005 0.000 0.193 124 K C -0.126 176.453 176.600 -0.034 0.000 1.024 124 K CA 0.404 56.647 56.287 -0.073 0.000 1.077 124 K CB 0.324 32.773 32.500 -0.085 0.000 0.833 124 K HN 0.459 nan 8.250 nan 0.000 0.517 125 D N 0.888 121.274 120.400 -0.022 0.000 2.746 125 D HA -0.158 4.485 4.640 0.005 0.000 0.236 125 D C -1.228 175.167 176.300 0.157 0.000 1.129 125 D CA 0.710 54.790 54.000 0.134 0.000 0.691 125 D CB -1.140 39.773 40.800 0.188 0.000 1.077 125 D HN 0.150 nan 8.370 nan 0.000 0.432 126 L N 0.039 121.286 121.223 0.040 0.000 2.333 126 L HA 0.781 5.124 4.340 0.005 0.000 0.263 126 L C 0.143 177.093 176.870 0.132 0.000 1.014 126 L CA -1.120 53.769 54.840 0.080 0.000 0.820 126 L CB 2.321 44.260 42.059 -0.200 0.000 1.352 126 L HN 0.139 nan 8.230 nan 0.000 0.421 127 I N 0.735 121.549 120.570 0.407 0.000 2.841 127 I HA 0.488 4.661 4.170 0.005 0.000 0.298 127 I C -1.104 175.354 176.117 0.568 0.000 1.304 127 I CA -0.016 61.519 61.300 0.392 0.000 1.019 127 I CB 2.438 40.637 38.000 0.332 0.000 1.282 127 I HN 0.759 nan 8.210 nan 0.000 0.432 128 S N 4.712 120.690 115.700 0.464 0.000 2.568 128 S HA 0.687 5.160 4.470 0.005 0.000 0.293 128 S C -1.496 173.154 174.600 0.082 0.000 1.089 128 S CA -0.571 57.758 58.200 0.216 0.000 0.945 128 S CB 1.642 64.847 63.200 0.009 0.000 1.077 128 S HN 0.529 nan 8.310 nan 0.000 0.485 129 Y N 0.099 120.410 120.300 0.018 0.000 2.361 129 Y HA 0.615 5.168 4.550 0.005 0.000 0.337 129 Y C 1.107 177.042 175.900 0.058 0.000 0.965 129 Y CA -0.025 58.122 58.100 0.078 0.000 1.091 129 Y CB 2.298 40.825 38.460 0.112 0.000 1.182 129 Y HN 1.270 nan 8.280 nan 0.000 0.450 130 G N 1.511 110.419 108.800 0.180 0.000 2.134 130 G HA2 0.203 4.166 3.960 0.005 0.000 0.209 130 G HA3 0.203 4.166 3.960 0.005 0.000 0.209 130 G C 0.144 175.089 174.900 0.074 0.000 0.993 130 G CA -0.056 45.131 45.100 0.144 0.000 0.669 130 G HN 1.617 nan 8.290 nan 0.000 0.519 131 G N -2.056 106.768 108.800 0.040 0.000 2.369 131 G HA2 0.613 4.576 3.960 0.005 0.000 0.295 131 G HA3 0.613 4.576 3.960 0.005 0.000 0.295 131 G C 0.252 175.132 174.900 -0.033 0.000 1.298 131 G CA 0.603 45.703 45.100 0.000 0.000 0.940 131 G HN 1.863 nan 8.290 nan 0.000 0.536 132 G N -1.323 107.433 108.800 -0.073 0.000 2.504 132 G HA2 0.476 4.439 3.960 0.005 0.000 0.288 132 G HA3 0.476 4.439 3.960 0.005 0.000 0.288 132 G C 0.187 174.963 174.900 -0.207 0.000 1.182 132 G CA -0.374 44.637 45.100 -0.148 0.000 0.894 132 G HN 0.828 nan 8.290 nan 0.000 0.521 133 W N 1.363 122.330 121.300 -0.555 0.000 2.476 133 W HA 0.018 4.681 4.660 0.005 0.000 0.338 133 W C 0.514 176.899 176.519 -0.223 0.000 1.328 133 W CA -0.207 56.865 57.345 -0.455 0.000 1.300 133 W CB 0.511 29.566 29.460 -0.676 0.000 1.252 133 W HN 0.449 nan 8.180 nan 0.000 0.568 134 R N 4.295 124.595 120.500 -0.334 0.000 2.265 134 R HA 0.007 4.350 4.340 0.005 0.000 0.194 134 R C 0.194 176.394 176.300 -0.167 0.000 0.931 134 R CA 0.163 56.145 56.100 -0.197 0.000 1.032 134 R CB -0.304 29.944 30.300 -0.087 0.000 0.980 134 R HN 0.170 nan 8.270 nan 0.000 0.497 135 F N 1.538 121.288 119.950 -0.332 0.000 2.484 135 F HA 0.116 4.647 4.527 0.006 0.000 0.360 135 F C 1.753 177.586 175.800 0.055 0.000 1.101 135 F CA -0.252 57.655 58.000 -0.154 0.000 1.251 135 F CB 0.508 39.438 39.000 -0.116 0.000 1.132 135 F HN -0.194 nan 8.300 nan 0.000 0.570 136 Q N 1.856 121.792 119.800 0.226 0.000 2.353 136 Q HA 0.162 4.505 4.340 0.005 0.000 0.240 136 Q C 1.084 177.161 176.000 0.129 0.000 0.868 136 Q CA 0.203 56.094 55.803 0.146 0.000 0.944 136 Q CB 0.553 29.342 28.738 0.085 0.000 1.104 136 Q HN 0.850 nan 8.270 nan 0.000 0.531 137 G N 1.360 110.233 108.800 0.122 0.000 2.321 137 G HA2 0.128 4.091 3.960 0.005 0.000 0.237 137 G HA3 0.128 4.091 3.960 0.005 0.000 0.237 137 G C -0.528 174.457 174.900 0.142 0.000 1.282 137 G CA 0.239 45.401 45.100 0.102 0.000 0.886 137 G HN 0.026 nan 8.290 nan 0.000 0.528 138 S N 1.320 117.094 115.700 0.123 0.000 2.521 138 S HA 0.470 4.943 4.470 0.005 0.000 0.295 138 S C -0.956 173.747 174.600 0.172 0.000 1.098 138 S CA -0.716 57.570 58.200 0.144 0.000 0.999 138 S CB 0.829 64.080 63.200 0.085 0.000 1.034 138 S HN 0.619 nan 8.310 nan 0.000 0.483 139 W N 4.661 125.994 121.300 0.054 0.000 2.313 139 W HA 0.559 5.221 4.660 0.004 0.000 0.328 139 W C -0.669 175.876 176.519 0.044 0.000 1.197 139 W CA -0.485 56.891 57.345 0.052 0.000 1.235 139 W CB 0.626 30.129 29.460 0.071 0.000 1.158 139 W HN 0.498 nan 8.180 nan 0.000 0.578 140 N N 4.211 122.290 118.700 -1.035 0.000 2.372 140 N HA 0.432 5.175 4.740 0.005 0.000 0.285 140 N C -0.571 173.999 175.510 -1.567 0.000 1.008 140 N CA -0.440 52.023 53.050 -0.979 0.000 0.880 140 N CB 1.803 40.010 38.487 -0.468 0.000 1.239 140 N HN 0.637 nan 8.380 nan 0.000 0.484 141 A N 0.848 122.881 122.820 -1.311 0.000 2.609 141 A HA 0.322 4.645 4.320 0.005 0.000 0.232 141 A C 1.468 178.809 177.584 -0.406 0.000 1.041 141 A CA 1.253 52.755 52.037 -0.892 0.000 0.753 141 A CB -0.536 18.253 19.000 -0.351 0.000 0.966 141 A HN 1.067 nan 8.150 nan 0.000 0.510 142 G N 1.289 110.054 108.800 -0.058 0.000 2.284 142 G HA2 -0.254 3.709 3.960 0.005 0.000 0.261 142 G HA3 -0.254 3.709 3.960 0.005 0.000 0.261 142 G C 0.149 175.129 174.900 0.133 0.000 0.997 142 G CA 0.810 45.950 45.100 0.066 0.000 0.621 142 G HN 0.964 nan 8.290 nan 0.000 0.534 143 E N 0.813 121.083 120.200 0.118 0.000 2.319 143 E HA 0.514 4.867 4.350 0.005 0.000 0.268 143 E C 0.086 176.997 176.600 0.518 0.000 1.050 143 E CA -0.423 56.123 56.400 0.242 0.000 0.878 143 E CB 0.960 30.731 29.700 0.119 0.000 1.066 143 E HN 0.509 nan 8.360 nan 0.000 0.406 144 E N 0.687 121.121 120.200 0.389 0.000 2.250 144 E HA 0.404 4.757 4.350 0.005 0.000 0.269 144 E C -0.589 176.265 176.600 0.423 0.000 1.018 144 E CA -0.679 55.936 56.400 0.359 0.000 0.873 144 E CB 1.838 31.712 29.700 0.289 0.000 1.134 144 E HN 0.283 nan 8.360 nan 0.000 0.403 145 V N -1.339 118.752 119.914 0.294 0.000 3.158 145 V HA 0.492 4.615 4.120 0.005 0.000 0.311 145 V C -1.117 175.037 176.094 0.099 0.000 1.181 145 V CA -1.037 61.468 62.300 0.343 0.000 1.054 145 V CB 1.890 33.811 31.823 0.163 0.000 1.085 145 V HN 0.594 nan 8.190 nan 0.000 0.446 146 Q N 0.638 120.468 119.800 0.050 0.000 2.333 146 Q HA 0.683 5.026 4.340 0.005 0.000 0.267 146 Q C -1.241 174.708 176.000 -0.084 0.000 1.012 146 Q CA -0.809 54.889 55.803 -0.175 0.000 0.824 146 Q CB 2.519 30.989 28.738 -0.445 0.000 1.290 146 Q HN 0.713 nan 8.270 nan 0.000 0.449 147 V N 4.107 123.958 119.914 -0.106 0.000 2.461 147 V HA 0.214 4.337 4.120 0.005 0.000 0.275 147 V C 0.200 176.169 176.094 -0.208 0.000 1.047 147 V CA -0.258 61.960 62.300 -0.137 0.000 0.955 147 V CB 0.618 32.349 31.823 -0.154 0.000 0.988 147 V HN 0.682 nan 8.190 nan 0.000 0.471 148 I N 4.834 125.287 120.570 -0.195 0.000 2.206 148 I HA 0.335 4.508 4.170 0.005 0.000 0.292 148 I C 0.995 176.945 176.117 -0.278 0.000 1.156 148 I CA 0.015 61.196 61.300 -0.199 0.000 1.356 148 I CB 0.346 38.269 38.000 -0.130 0.000 1.494 148 I HN 0.680 nan 8.210 nan 0.000 0.601 149 A N 5.197 127.756 122.820 -0.436 0.000 2.491 149 A HA 0.385 4.708 4.320 0.005 0.000 0.261 149 A C 0.160 177.522 177.584 -0.369 0.000 1.101 149 A CA -0.055 51.591 52.037 -0.652 0.000 0.772 149 A CB 0.194 18.468 19.000 -1.210 0.000 1.043 149 A HN 0.413 nan 8.150 nan 0.000 0.501 150 V N 5.245 124.995 119.914 -0.272 0.000 2.235 150 V HA 0.139 4.262 4.120 0.005 0.000 0.266 150 V C 0.195 176.219 176.094 -0.117 0.000 1.055 150 V CA -0.327 61.883 62.300 -0.150 0.000 0.844 150 V CB 0.200 31.969 31.823 -0.090 0.000 1.097 150 V HN 0.986 nan 8.190 nan 0.000 0.453 151 E N 4.551 124.682 120.200 -0.115 0.000 2.354 151 E HA 0.239 4.592 4.350 0.005 0.000 0.269 151 E C -2.386 174.206 176.600 -0.014 0.000 1.036 151 E CA -1.789 54.583 56.400 -0.046 0.000 0.876 151 E CB 0.725 30.416 29.700 -0.016 0.000 1.009 151 E HN 0.364 nan 8.360 nan 0.000 0.416 152 P HA -0.119 nan 4.420 nan 0.000 0.261 152 P C 0.503 177.808 177.300 0.009 0.000 1.165 152 P CA 1.131 64.240 63.100 0.014 0.000 0.759 152 P CB 0.273 31.989 31.700 0.026 0.000 0.772 153 G N 1.394 110.197 108.800 0.005 0.000 2.200 153 G HA2 -0.262 3.701 3.960 0.005 0.000 0.267 153 G HA3 -0.262 3.701 3.960 0.005 0.000 0.267 153 G C 0.146 175.044 174.900 -0.002 0.000 0.993 153 G CA 0.322 45.424 45.100 0.003 0.000 0.701 153 G HN 0.492 nan 8.290 nan 0.000 0.524 154 K N -0.066 120.328 120.400 -0.009 0.000 2.340 154 K HA 0.330 4.653 4.320 0.005 0.000 0.244 154 K C 0.307 176.890 176.600 -0.028 0.000 0.973 154 K CA -0.949 55.329 56.287 -0.015 0.000 0.828 154 K CB 1.029 33.520 32.500 -0.015 0.000 1.226 154 K HN 0.294 nan 8.250 nan 0.000 0.437 155 N N 1.769 120.452 118.700 -0.029 0.000 2.482 155 N HA 0.147 4.890 4.740 0.005 0.000 0.260 155 N C -2.347 173.129 175.510 -0.057 0.000 1.236 155 N CA -1.153 51.873 53.050 -0.038 0.000 0.938 155 N CB 0.211 38.678 38.487 -0.032 0.000 1.128 155 N HN 0.115 nan 8.380 nan 0.000 0.448 156 P HA -0.018 nan 4.420 nan 0.000 0.266 156 P C -0.962 176.281 177.300 -0.095 0.000 1.193 156 P CA 0.541 63.586 63.100 -0.093 0.000 0.770 156 P CB 0.523 32.173 31.700 -0.083 0.000 0.836 157 K N 2.441 122.763 120.400 -0.129 0.000 2.535 157 K HA 0.245 4.568 4.320 0.005 0.000 0.250 157 K C -0.898 175.613 176.600 -0.149 0.000 0.948 157 K CA -0.537 55.681 56.287 -0.115 0.000 0.796 157 K CB 1.216 33.663 32.500 -0.088 0.000 1.216 157 K HN 0.381 nan 8.250 nan 0.000 0.432 158 N N 2.873 121.490 118.700 -0.139 0.000 2.430 158 N HA 0.139 4.882 4.740 0.005 0.000 0.265 158 N C -1.030 174.382 175.510 -0.164 0.000 1.100 158 N CA -0.076 52.867 53.050 -0.178 0.000 0.961 158 N CB 1.434 39.792 38.487 -0.214 0.000 1.075 158 N HN 0.171 nan 8.380 nan 0.000 0.478 159 V N 3.104 122.925 119.914 -0.156 0.000 2.376 159 V HA 0.167 4.290 4.120 0.005 0.000 0.287 159 V C 0.179 176.171 176.094 -0.170 0.000 1.015 159 V CA -0.728 61.514 62.300 -0.096 0.000 0.834 159 V CB 1.498 33.359 31.823 0.064 0.000 1.001 159 V HN 0.600 nan 8.190 nan 0.000 0.428 160 Q N 2.692 122.330 119.800 -0.270 0.000 2.288 160 Q HA 0.544 4.887 4.340 0.005 0.000 0.258 160 Q C -0.256 175.593 176.000 -0.251 0.000 0.957 160 Q CA 0.246 55.809 55.803 -0.400 0.000 0.919 160 Q CB 1.222 29.486 28.738 -0.791 0.000 1.185 160 Q HN 0.834 nan 8.270 nan 0.000 0.408 161 T N 1.541 116.018 114.554 -0.128 0.000 2.868 161 T HA 0.705 5.058 4.350 0.005 0.000 0.306 161 T C -1.916 172.798 174.700 0.024 0.000 1.224 161 T CA -0.359 61.720 62.100 -0.036 0.000 1.012 161 T CB 1.435 70.287 68.868 -0.027 0.000 1.221 161 T HN 0.587 nan 8.240 nan 0.000 0.499 162 A N 4.220 127.064 122.820 0.041 0.000 2.316 162 A HA 0.733 5.056 4.320 0.005 0.000 0.324 162 A C -2.699 174.921 177.584 0.059 0.000 1.375 162 A CA -1.416 50.681 52.037 0.100 0.000 0.882 162 A CB 0.070 19.140 19.000 0.117 0.000 1.152 162 A HN 0.588 nan 8.150 nan 0.000 0.512 163 P HA 0.383 nan 4.420 nan 0.000 0.274 163 P C 0.683 178.018 177.300 0.059 0.000 1.237 163 P CA 0.079 63.094 63.100 -0.143 0.000 0.793 163 P CB 1.046 32.303 31.700 -0.739 0.000 0.977 164 G N -0.139 108.727 108.800 0.110 0.000 2.537 164 G HA2 0.581 4.544 3.960 0.005 0.000 0.297 164 G HA3 0.581 4.544 3.960 0.005 0.000 0.297 164 G C -0.741 174.296 174.900 0.228 0.000 1.310 164 G CA -0.361 44.835 45.100 0.161 0.000 1.027 164 G HN 0.598 nan 8.290 nan 0.000 0.505 165 T N -2.438 112.173 114.554 0.096 0.000 2.908 165 T HA 0.763 5.116 4.350 0.005 0.000 0.290 165 T C -1.173 173.439 174.700 -0.147 0.000 1.034 165 T CA -0.729 61.489 62.100 0.197 0.000 1.010 165 T CB 1.454 70.469 68.868 0.246 0.000 1.068 165 T HN 0.280 nan 8.240 nan 0.000 0.481 166 F N -0.178 119.826 119.950 0.091 0.000 2.588 166 F HA 0.703 5.232 4.527 0.005 0.000 0.310 166 F C 0.497 176.329 175.800 0.053 0.000 1.082 166 F CA -1.150 56.883 58.000 0.055 0.000 0.929 166 F CB 1.925 40.944 39.000 0.031 0.000 1.254 166 F HN 0.893 nan 8.300 nan 0.000 0.455 167 K N 0.257 120.771 120.400 0.191 0.000 2.130 167 K HA 0.894 5.217 4.320 0.005 0.000 0.268 167 K C -0.327 176.333 176.600 0.101 0.000 0.983 167 K CA -0.160 56.195 56.287 0.112 0.000 0.893 167 K CB 1.288 nan 32.500 nan 0.000 1.066 167 K HN 0.853 nan 8.250 nan 0.000 0.450 172 E N 0.231 120.481 120.200 0.083 0.000 2.227 172 E HA 0.730 5.083 4.350 0.005 0.000 0.282 172 E C -0.467 176.231 176.600 0.163 0.000 1.015 172 E CA -0.740 55.727 56.400 0.113 0.000 0.823 172 E CB 2.315 32.072 29.700 0.095 0.000 1.081 172 E HN 1.627 nan 8.360 nan 0.000 0.396 173 V N 2.485 122.519 119.914 0.200 0.000 2.555 173 V HA 0.779 4.902 4.120 0.005 0.000 0.302 173 V C 0.829 177.098 176.094 0.293 0.000 1.038 173 V CA -0.057 62.373 62.300 0.218 0.000 0.887 173 V CB 1.627 33.533 31.823 0.138 0.000 0.991 173 V HN 1.042 nan 8.190 nan 0.000 0.434 174 G N 4.575 113.543 108.800 0.280 0.000 2.491 174 G HA2 0.558 4.521 3.960 0.005 0.000 0.238 174 G HA3 0.558 4.521 3.960 0.005 0.000 0.238 174 G C -0.249 174.636 174.900 -0.026 0.000 1.277 174 G CA 0.378 45.465 45.100 -0.021 0.000 0.851 174 G HN 1.506 nan 8.290 nan 0.000 0.573 175 A N 1.363 124.182 122.820 -0.003 0.000 2.449 175 A HA 0.754 5.077 4.320 0.005 0.000 0.302 175 A C -0.779 176.788 177.584 -0.028 0.000 1.048 175 A CA -0.609 51.413 52.037 -0.024 0.000 0.708 175 A CB 1.401 20.343 19.000 -0.097 0.000 1.274 175 A HN 0.656 nan 8.150 nan 0.000 0.410 176 I N 1.307 121.849 120.570 -0.046 0.000 2.465 176 I HA 0.534 4.707 4.170 0.005 0.000 0.291 176 I C 0.501 176.633 176.117 0.025 0.000 1.014 176 I CA -0.522 60.781 61.300 0.005 0.000 1.093 176 I CB 2.280 40.317 38.000 0.062 0.000 1.267 176 I HN 0.741 nan 8.210 nan 0.000 0.431 177 A N 8.298 131.127 122.820 0.016 0.000 3.016 177 A HA 0.720 5.043 4.320 0.005 0.000 0.303 177 A C -0.573 176.982 177.584 -0.049 0.000 1.507 177 A CA -0.112 51.920 52.037 -0.009 0.000 1.196 177 A CB -0.326 18.673 19.000 -0.002 0.000 1.169 177 A HN 0.627 nan 8.150 nan 0.000 0.544 178 L N 0.560 121.747 121.223 -0.060 0.000 2.393 178 L HA 0.528 4.871 4.340 0.005 0.000 0.260 178 L C -1.206 175.462 176.870 -0.337 0.000 1.002 178 L CA -0.952 53.729 54.840 -0.265 0.000 0.818 178 L CB 2.611 44.455 42.059 -0.359 0.000 1.369 178 L HN 0.323 nan 8.230 nan 0.000 0.412 179 D N 1.645 121.708 120.400 -0.561 0.000 2.481 179 D HA 0.509 5.152 4.640 0.005 0.000 0.246 179 D C -1.088 174.852 176.300 -0.600 0.000 1.109 179 D CA -0.010 53.770 54.000 -0.367 0.000 0.845 179 D CB 1.913 42.596 40.800 -0.195 0.000 1.160 179 D HN 0.019 nan 8.370 nan 0.000 0.534 180 F N 0.969 120.943 119.950 0.039 0.000 2.575 180 F HA 0.326 4.855 4.527 0.005 0.000 0.330 180 F C 0.990 176.815 175.800 0.040 0.000 1.056 180 F CA -1.060 56.938 58.000 -0.005 0.000 0.964 180 F CB 0.854 39.800 39.000 -0.090 0.000 1.258 180 F HN -0.215 nan 8.300 nan 0.000 0.484 181 K N 1.426 121.971 120.400 0.241 0.000 2.440 181 K HA 0.130 4.453 4.320 0.005 0.000 0.270 181 K C -2.479 174.211 176.600 0.151 0.000 0.980 181 K CA -1.618 54.756 56.287 0.144 0.000 0.953 181 K CB -0.394 32.167 32.500 0.102 0.000 0.925 181 K HN 0.188 nan 8.250 nan 0.000 0.497 182 P HA -0.013 nan 4.420 nan 0.000 0.264 182 P C 0.637 177.998 177.300 0.101 0.000 1.183 182 P CA 0.875 64.038 63.100 0.104 0.000 0.763 182 P CB 0.348 32.090 31.700 0.070 0.000 0.807 183 G N 1.911 110.781 108.800 0.118 0.000 2.184 183 G HA2 -0.231 3.732 3.960 0.005 0.000 0.206 183 G HA3 -0.231 3.732 3.960 0.005 0.000 0.206 183 G C 0.885 175.844 174.900 0.099 0.000 0.995 183 G CA 0.348 45.505 45.100 0.096 0.000 0.651 183 G HN 0.477 nan 8.290 nan 0.000 0.511 184 T N 0.569 115.205 114.554 0.136 0.000 3.067 184 T HA 0.345 4.698 4.350 0.005 0.000 0.257 184 T C 1.374 176.190 174.700 0.194 0.000 1.105 184 T CA 0.951 63.113 62.100 0.103 0.000 1.104 184 T CB 0.316 69.230 68.868 0.078 0.000 0.925 184 T HN 0.545 nan 8.240 nan 0.000 0.498 185 S N 0.416 116.280 115.700 0.274 0.000 2.549 185 S HA 0.398 4.871 4.470 0.005 0.000 0.286 185 S C 1.516 176.223 174.600 0.179 0.000 1.314 185 S CA 0.765 59.143 58.200 0.297 0.000 1.062 185 S CB -0.023 63.358 63.200 0.302 0.000 0.865 185 S HN 0.724 nan 8.310 nan 0.000 0.498 186 G N 3.155 112.067 108.800 0.187 0.000 2.195 186 G HA2 -0.218 3.745 3.960 0.005 0.000 0.224 186 G HA3 -0.218 3.745 3.960 0.005 0.000 0.224 186 G C 0.188 175.154 174.900 0.110 0.000 0.990 186 G CA 0.103 45.280 45.100 0.129 0.000 0.639 186 G HN 0.894 nan 8.290 nan 0.000 0.514 187 S N 3.251 119.022 115.700 0.118 0.000 2.560 187 S HA 0.474 4.947 4.470 0.005 0.000 0.284 187 S C -1.740 172.881 174.600 0.033 0.000 1.327 187 S CA -0.098 58.111 58.200 0.015 0.000 1.055 187 S CB 1.494 64.616 63.200 -0.129 0.000 0.868 187 S HN 0.474 nan 8.310 nan 0.000 0.506 188 P HA 0.438 nan 4.420 nan 0.000 0.284 188 P C -0.978 176.285 177.300 -0.061 0.000 1.258 188 P CA -0.560 62.499 63.100 -0.068 0.000 0.824 188 P CB 0.608 32.207 31.700 -0.168 0.000 1.038 189 I N 2.118 122.662 120.570 -0.043 0.000 2.382 189 I HA 0.315 4.488 4.170 0.005 0.000 0.286 189 I C 0.415 176.531 176.117 -0.001 0.000 1.002 189 I CA -1.080 60.217 61.300 -0.004 0.000 1.135 189 I CB 1.747 39.767 38.000 0.034 0.000 1.288 189 I HN 0.108 nan 8.210 nan 0.000 0.448 190 V N 2.648 122.597 119.914 0.058 0.000 2.769 190 V HA 0.649 4.772 4.120 0.005 0.000 0.312 190 V C -0.356 175.903 176.094 0.275 0.000 1.058 190 V CA -0.721 61.648 62.300 0.114 0.000 0.952 190 V CB 1.658 33.558 31.823 0.128 0.000 1.019 190 V HN 0.819 nan 8.190 nan 0.000 0.445 191 N N 2.290 121.099 118.700 0.181 0.000 2.448 191 N HA 0.325 5.068 4.740 0.005 0.000 0.274 191 N C 0.806 176.185 175.510 -0.218 0.000 1.239 191 N CA -0.673 52.434 53.050 0.095 0.000 0.982 191 N CB 0.351 38.854 38.487 0.027 0.000 1.199 191 N HN 0.703 nan 8.380 nan 0.000 0.576 192 R N -0.129 119.838 120.500 -0.890 0.000 2.154 192 R HA -0.173 4.171 4.340 0.005 0.000 0.248 192 R C 0.635 176.516 176.300 -0.698 0.000 1.155 192 R CA 1.717 56.915 56.100 -1.504 0.000 0.979 192 R CB -0.676 28.956 30.300 -1.113 0.000 0.869 192 R HN 0.796 nan 8.270 nan 0.000 0.452 193 E N -1.149 118.847 120.200 -0.340 0.000 2.511 193 E HA 0.170 4.523 4.350 0.005 0.000 0.196 193 E C 0.989 177.544 176.600 -0.074 0.000 1.066 193 E CA 0.738 57.037 56.400 -0.168 0.000 0.871 193 E CB 0.080 29.715 29.700 -0.109 0.000 0.863 193 E HN 0.533 nan 8.360 nan 0.000 0.520 194 G N 0.848 109.631 108.800 -0.027 0.000 2.148 194 G HA2 -0.275 3.688 3.960 0.005 0.000 0.254 194 G HA3 -0.275 3.688 3.960 0.005 0.000 0.254 194 G C -0.032 174.875 174.900 0.012 0.000 0.981 194 G CA 0.029 45.164 45.100 0.058 0.000 0.670 194 G HN 0.026 nan 8.290 nan 0.000 0.528 195 K N 0.231 120.625 120.400 -0.010 0.000 2.143 195 K HA 0.548 4.871 4.320 0.005 0.000 0.272 195 K C 0.779 177.341 176.600 -0.064 0.000 1.001 195 K CA -0.926 55.341 56.287 -0.034 0.000 0.915 195 K CB 1.400 33.891 32.500 -0.014 0.000 1.047 195 K HN 0.279 nan 8.250 nan 0.000 0.458 196 I N 2.841 123.300 120.570 -0.185 0.000 2.436 196 I HA -0.078 4.095 4.170 0.005 0.000 0.289 196 I C 1.573 177.601 176.117 -0.148 0.000 1.083 196 I CA -0.194 60.910 61.300 -0.326 0.000 1.372 196 I CB 0.585 38.011 38.000 -0.957 0.000 1.408 196 I HN 0.370 nan 8.210 nan 0.000 0.516 197 V N 3.106 123.009 119.914 -0.019 0.000 3.608 197 V HA 0.553 4.676 4.120 0.005 0.000 0.269 197 V C 0.773 176.961 176.094 0.157 0.000 1.245 197 V CA 0.618 62.986 62.300 0.113 0.000 1.138 197 V CB -0.758 31.182 31.823 0.195 0.000 0.841 197 V HN 0.956 nan 8.190 nan 0.000 0.451 198 G N -0.496 108.368 108.800 0.106 0.000 2.341 198 G HA2 0.378 4.341 3.960 0.005 0.000 0.293 198 G HA3 0.378 4.341 3.960 0.005 0.000 0.293 198 G C -1.819 173.183 174.900 0.171 0.000 1.298 198 G CA -0.784 44.449 45.100 0.222 0.000 0.868 198 G HN 0.222 nan 8.290 nan 0.000 0.540 199 L N 0.051 121.424 121.223 0.251 0.000 2.362 199 L HA 0.480 4.823 4.340 0.005 0.000 0.271 199 L C -0.583 176.406 176.870 0.199 0.000 1.002 199 L CA -1.096 53.883 54.840 0.232 0.000 0.818 199 L CB 2.250 44.509 42.059 0.334 0.000 1.298 199 L HN 0.705 nan 8.230 nan 0.000 0.420 200 Y N 1.827 122.173 120.300 0.076 0.000 2.587 200 Y HA 0.372 4.925 4.550 0.006 0.000 0.344 200 Y C 0.590 176.555 175.900 0.109 0.000 1.061 200 Y CA -0.256 57.889 58.100 0.075 0.000 1.370 200 Y CB 0.675 39.172 38.460 0.061 0.000 1.163 200 Y HN 0.571 nan 8.280 nan 0.000 0.527 201 G N 4.747 113.304 108.800 -0.406 0.000 2.537 201 G HA2 0.116 4.079 3.960 0.005 0.000 0.297 201 G HA3 0.116 4.079 3.960 0.005 0.000 0.297 201 G C -0.703 173.977 174.900 -0.366 0.000 1.310 201 G CA -1.027 43.940 45.100 -0.223 0.000 1.027 201 G HN 0.631 nan 8.290 nan 0.000 0.505 202 N N -0.881 117.707 118.700 -0.188 0.000 2.482 202 N HA 0.468 5.211 4.740 0.005 0.000 0.260 202 N C 0.496 175.868 175.510 -0.231 0.000 1.236 202 N CA 0.288 53.189 53.050 -0.248 0.000 0.938 202 N CB 1.323 39.602 38.487 -0.347 0.000 1.128 202 N HN 0.632 nan 8.380 nan 0.000 0.448 203 G N -0.704 107.974 108.800 -0.204 0.000 2.537 203 G HA2 0.568 4.531 3.960 0.005 0.000 0.323 203 G HA3 0.568 4.531 3.960 0.005 0.000 0.323 203 G C -0.234 174.575 174.900 -0.152 0.000 1.207 203 G CA -0.568 44.421 45.100 -0.184 0.000 0.976 203 G HN 0.432 nan 8.290 nan 0.000 0.487 204 V N -1.994 117.825 119.914 -0.159 0.000 3.211 204 V HA 0.893 5.016 4.120 0.005 0.000 0.319 204 V C -0.035 175.986 176.094 -0.121 0.000 1.096 204 V CA -0.677 61.545 62.300 -0.130 0.000 1.029 204 V CB 1.326 33.068 31.823 -0.135 0.000 1.137 204 V HN 0.624 nan 8.190 nan 0.000 0.453 211 Y N 1.384 121.657 120.300 -0.046 0.000 2.624 211 Y HA 0.594 5.147 4.550 0.005 0.000 0.354 211 Y C 0.354 176.207 175.900 -0.079 0.000 1.051 211 Y CA -0.440 57.621 58.100 -0.065 0.000 1.377 211 Y CB -0.538 37.892 38.460 -0.050 0.000 1.168 211 Y HN 0.714 nan 8.280 nan 0.000 0.525 212 V N 2.097 121.930 119.914 -0.134 0.000 2.555 212 V HA 0.812 4.935 4.120 0.005 0.000 0.302 212 V C -0.027 175.947 176.094 -0.199 0.000 1.038 212 V CA -0.738 61.462 62.300 -0.167 0.000 0.887 212 V CB 1.420 33.065 31.823 -0.296 0.000 0.991 212 V HN 1.167 nan 8.190 nan 0.000 0.434 213 S N 3.581 119.177 115.700 -0.172 0.000 2.475 213 S HA 0.805 5.278 4.470 0.005 0.000 0.298 213 S C 0.293 174.777 174.600 -0.194 0.000 1.119 213 S CA 0.006 58.058 58.200 -0.247 0.000 1.085 213 S CB 1.247 64.165 63.200 -0.471 0.000 1.028 213 S HN 1.997 nan 8.310 nan 0.000 0.489 214 A N 4.418 127.131 122.820 -0.179 0.000 2.498 214 A HA 0.361 4.684 4.320 0.005 0.000 0.239 214 A C 0.373 177.913 177.584 -0.073 0.000 1.068 214 A CA -0.248 51.723 52.037 -0.110 0.000 0.766 214 A CB -0.365 18.589 19.000 -0.077 0.000 1.003 214 A HN 0.923 nan 8.150 nan 0.000 0.497 215 I N 2.338 122.882 120.570 -0.043 0.000 2.372 215 I HA 0.142 4.315 4.170 0.005 0.000 0.298 215 I C 0.953 177.104 176.117 0.057 0.000 1.137 215 I CA 0.259 61.559 61.300 -0.001 0.000 1.314 215 I CB 0.205 38.175 38.000 -0.050 0.000 1.444 215 I HN 0.655 nan 8.210 nan 0.000 0.541 216 A N 6.560 129.426 122.820 0.077 0.000 2.310 216 A HA 0.493 4.816 4.320 0.005 0.000 0.300 216 A C -0.202 177.470 177.584 0.146 0.000 1.269 216 A CA -0.194 51.894 52.037 0.085 0.000 0.909 216 A CB 0.536 19.585 19.000 0.083 0.000 1.144 216 A HN 0.661 nan 8.150 nan 0.000 0.540 217 Q N 1.368 121.227 119.800 0.099 0.000 2.421 217 Q HA 0.767 5.110 4.340 0.005 0.000 0.280 217 Q C -0.942 175.024 176.000 -0.057 0.000 1.085 217 Q CA 0.010 55.895 55.803 0.136 0.000 0.807 217 Q CB 2.166 31.038 28.738 0.223 0.000 1.405 217 Q HN 1.132 nan 8.270 nan 0.000 0.419 218 A N 2.235 124.922 122.820 -0.221 0.000 2.469 218 A HA 0.701 5.024 4.320 0.005 0.000 0.299 218 A C -1.306 176.212 177.584 -0.110 0.000 1.098 218 A CA -0.802 51.034 52.037 -0.334 0.000 0.737 218 A CB 1.369 19.879 19.000 -0.817 0.000 1.312 218 A HN 0.695 nan 8.150 nan 0.000 0.414 219 K N 1.184 121.540 120.400 -0.073 0.000 2.326 219 K HA 0.483 4.806 4.320 0.005 0.000 0.275 219 K C 0.411 177.022 176.600 0.018 0.000 1.018 219 K CA 0.102 56.394 56.287 0.009 0.000 0.962 219 K CB 0.659 33.151 32.500 -0.014 0.000 0.953 219 K HN 0.902 nan 8.250 nan 0.000 0.475 220 A N 2.708 125.589 122.820 0.101 0.000 2.448 220 A HA 0.158 4.481 4.320 0.005 0.000 0.239 220 A C -0.032 177.530 177.584 -0.035 0.000 1.080 220 A CA 0.052 52.132 52.037 0.072 0.000 0.779 220 A CB 0.124 19.166 19.000 0.071 0.000 1.026 220 A HN 0.872 nan 8.150 nan 0.000 0.499 221 S N 0.536 116.190 115.700 -0.076 0.000 2.687 221 S HA 0.678 5.151 4.470 0.005 0.000 0.283 221 S C -0.492 174.071 174.600 -0.062 0.000 1.170 221 S CA -0.537 57.597 58.200 -0.109 0.000 1.008 221 S CB 1.091 64.188 63.200 -0.173 0.000 1.026 221 S HN 0.887 nan 8.310 nan 0.000 0.541 222 Q N -1.096 118.673 119.800 -0.052 0.000 2.456 222 Q HA 0.699 5.042 4.340 0.005 0.000 0.284 222 Q C -0.227 175.759 176.000 -0.024 0.000 1.061 222 Q CA -1.182 54.602 55.803 -0.031 0.000 0.799 222 Q CB 0.699 29.424 28.738 -0.022 0.000 1.445 222 Q HN 0.826 nan 8.270 nan 0.000 0.411 223 E N 0.000 120.190 120.200 -0.017 0.000 2.725 223 E HA 0.000 4.353 4.350 0.005 0.000 0.291 223 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 223 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 223 E HN 0.000 nan 8.360 nan 0.000 0.440