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 2yvl_1_D DATA FIRST_RESID 2 DATA SEQUENCE NSFKEGEYVL IRFGEKKFLR KLLPKQSLSV KKSVLKFDEV IGKPEGVKIN DATA SEQUENCE GFEVYRPTLE EIILLGFERK TQIIYPKDSF YIALKLNLNK EKRVLEFGTG DATA SEQUENCE SGALLAVLSE VAGEVWTFEA VEEFYKTAQK NLKKFNLGKN VKFFNVDFKD DATA SEQUENCE AEVPEGIFHA AFVDVREPWH YLEKVHKSLM EGAPVGFLLP TANQVIKLLE DATA SEQUENCE SIENYFGNLE VVEILHRHYK TISERFRPED QMVAHTAYLV FGRKLKT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.438 175.510 -0.120 0.000 1.280 2 N CA 0.000 53.014 53.050 -0.060 0.000 0.885 2 N CB 0.000 38.465 38.487 -0.036 0.000 1.341 3 S N 1.243 116.880 115.700 -0.105 0.000 2.707 3 S HA 0.546 5.006 4.470 -0.016 0.000 0.276 3 S C -0.543 173.990 174.600 -0.112 0.000 1.179 3 S CA -0.808 57.295 58.200 -0.162 0.000 0.992 3 S CB 0.323 63.481 63.200 -0.069 0.000 1.030 3 S HN 0.399 nan 8.310 nan 0.000 0.554 4 F N 2.370 122.325 119.950 0.007 0.000 2.519 4 F HA 0.182 4.695 4.527 -0.024 0.000 0.375 4 F C 0.864 176.658 175.800 -0.010 0.000 1.084 4 F CA -0.221 57.779 58.000 -0.001 0.000 1.147 4 F CB 0.363 39.358 39.000 -0.008 0.000 1.088 4 F HN 0.400 nan 8.300 nan 0.000 0.555 5 K N 2.885 123.396 120.400 0.185 0.000 2.098 5 K HA 0.194 4.505 4.320 -0.016 0.000 0.257 5 K C -0.136 176.492 176.600 0.047 0.000 0.999 5 K CA -0.786 55.554 56.287 0.088 0.000 0.924 5 K CB 0.690 33.224 32.500 0.057 0.000 1.028 5 K HN 0.595 nan 8.250 nan 0.000 0.466 6 E N -0.037 120.167 120.200 0.006 0.000 2.373 6 E HA 0.297 4.638 4.350 -0.016 0.000 0.263 6 E C 0.477 177.035 176.600 -0.070 0.000 1.073 6 E CA -0.235 56.140 56.400 -0.042 0.000 0.894 6 E CB 0.614 30.294 29.700 -0.033 0.000 1.008 6 E HN 0.605 nan 8.360 nan 0.000 0.420 7 G N 1.499 110.219 108.800 -0.133 0.000 2.205 7 G HA2 -0.371 3.579 3.960 -0.016 0.000 0.261 7 G HA3 -0.371 3.579 3.960 -0.016 0.000 0.261 7 G C 0.018 174.798 174.900 -0.200 0.000 0.980 7 G CA 0.636 45.636 45.100 -0.166 0.000 0.632 7 G HN 0.876 nan 8.290 nan 0.000 0.533 8 E N -0.167 119.945 120.200 -0.147 0.000 2.277 8 E HA 0.601 4.942 4.350 -0.016 0.000 0.274 8 E C -0.631 175.879 176.600 -0.150 0.000 1.022 8 E CA -1.194 55.167 56.400 -0.065 0.000 0.853 8 E CB 0.867 30.605 29.700 0.062 0.000 1.086 8 E HN 0.282 nan 8.360 nan 0.000 0.397 9 Y N 1.405 121.716 120.300 0.020 0.000 2.335 9 Y HA 0.276 4.820 4.550 -0.010 0.000 0.331 9 Y C 0.335 176.267 175.900 0.054 0.000 1.094 9 Y CA -0.369 57.759 58.100 0.048 0.000 1.253 9 Y CB 1.425 40.016 38.460 0.217 0.000 1.203 9 Y HN 0.439 nan 8.280 nan 0.000 0.508 10 V N 2.741 122.703 119.914 0.081 0.000 2.864 10 V HA 0.623 4.734 4.120 -0.016 0.000 0.314 10 V C -1.149 175.011 176.094 0.109 0.000 1.073 10 V CA -1.365 60.950 62.300 0.025 0.000 0.956 10 V CB 1.968 33.600 31.823 -0.318 0.000 1.023 10 V HN 0.617 nan 8.190 nan 0.000 0.435 11 L N 3.877 125.205 121.223 0.176 0.000 2.264 11 L HA 0.656 4.987 4.340 -0.016 0.000 0.289 11 L C -0.579 176.452 176.870 0.269 0.000 1.044 11 L CA -0.009 54.969 54.840 0.229 0.000 0.807 11 L CB 0.662 42.868 42.059 0.245 0.000 1.192 11 L HN 0.690 nan 8.230 nan 0.000 0.425 12 I N 4.823 125.575 120.570 0.303 0.000 2.354 12 I HA 0.453 4.613 4.170 -0.016 0.000 0.292 12 I C -0.285 176.123 176.117 0.484 0.000 0.989 12 I CA -0.625 60.898 61.300 0.371 0.000 1.188 12 I CB 1.546 39.768 38.000 0.370 0.000 1.342 12 I HN 0.522 nan 8.210 nan 0.000 0.457 13 R N 6.403 127.174 120.500 0.451 0.000 2.338 13 R HA 0.538 4.868 4.340 -0.016 0.000 0.317 13 R C -1.887 174.660 176.300 0.412 0.000 0.968 13 R CA -0.363 55.977 56.100 0.400 0.000 0.849 13 R CB 0.714 31.215 30.300 0.335 0.000 1.128 13 R HN 0.483 nan 8.270 nan 0.000 0.448 14 F N 5.505 125.591 119.950 0.227 0.000 2.579 14 F HA 0.530 5.048 4.527 -0.015 0.000 0.325 14 F C 0.658 176.480 175.800 0.037 0.000 1.162 14 F CA 0.603 58.608 58.000 0.007 0.000 0.946 14 F CB 1.546 40.450 39.000 -0.160 0.000 1.211 14 F HN 0.830 nan 8.300 nan 0.000 0.447 15 G N 5.191 113.686 108.800 -0.507 0.000 2.565 15 G HA2 -0.346 3.604 3.960 -0.016 0.000 0.295 15 G HA3 -0.346 3.604 3.960 -0.016 0.000 0.295 15 G C 0.761 175.599 174.900 -0.103 0.000 1.165 15 G CA 0.630 45.531 45.100 -0.332 0.000 0.977 15 G HN 0.661 nan 8.290 nan 0.000 0.546 16 E N 0.922 121.094 120.200 -0.046 0.000 2.474 16 E HA 0.174 4.515 4.350 -0.016 0.000 0.194 16 E C 1.054 177.637 176.600 -0.029 0.000 1.041 16 E CA 0.369 56.753 56.400 -0.028 0.000 0.874 16 E CB 0.354 30.036 29.700 -0.030 0.000 0.914 16 E HN 0.388 nan 8.360 nan 0.000 0.498 17 K N 1.468 121.872 120.400 0.007 0.000 2.164 17 K HA 0.269 4.579 4.320 -0.016 0.000 0.258 17 K C -0.804 175.717 176.600 -0.133 0.000 0.951 17 K CA -0.510 55.711 56.287 -0.110 0.000 0.844 17 K CB 1.109 33.515 32.500 -0.158 0.000 1.099 17 K HN -0.228 nan 8.250 nan 0.000 0.435 18 K N 2.683 122.908 120.400 -0.293 0.000 2.138 18 K HA 0.406 4.716 4.320 -0.016 0.000 0.263 18 K C -1.130 175.197 176.600 -0.455 0.000 0.965 18 K CA -0.605 55.579 56.287 -0.172 0.000 0.868 18 K CB 1.037 33.494 32.500 -0.072 0.000 1.083 18 K HN 0.318 nan 8.250 nan 0.000 0.443 19 F N 1.739 121.779 119.950 0.149 0.000 2.556 19 F HA 0.371 4.888 4.527 -0.017 0.000 0.314 19 F C -0.685 175.196 175.800 0.136 0.000 1.106 19 F CA -1.082 57.004 58.000 0.144 0.000 0.911 19 F CB 1.308 40.412 39.000 0.173 0.000 1.190 19 F HN 0.176 nan 8.300 nan 0.000 0.448 20 L N 4.907 126.307 121.223 0.294 0.000 2.287 20 L HA 0.666 4.997 4.340 -0.016 0.000 0.287 20 L C -0.898 176.135 176.870 0.271 0.000 1.022 20 L CA -0.298 54.694 54.840 0.255 0.000 0.814 20 L CB 0.423 42.607 42.059 0.208 0.000 1.217 20 L HN 0.485 nan 8.230 nan 0.000 0.420 21 R N 4.093 124.695 120.500 0.169 0.000 2.621 21 R HA 0.360 4.691 4.340 -0.016 0.000 0.284 21 R C -1.007 175.106 176.300 -0.311 0.000 0.998 21 R CA -0.927 55.157 56.100 -0.028 0.000 0.895 21 R CB 1.926 32.137 30.300 -0.148 0.000 1.195 21 R HN 0.540 nan 8.270 nan 0.000 0.450 22 K N 2.799 122.889 120.400 -0.516 0.000 2.322 22 K HA 0.213 4.523 4.320 -0.016 0.000 0.283 22 K C -0.129 176.028 176.600 -0.738 0.000 1.042 22 K CA -0.309 55.473 56.287 -0.842 0.000 0.958 22 K CB 0.629 32.543 32.500 -0.976 0.000 0.984 22 K HN 0.498 nan 8.250 nan 0.000 0.473 23 L N 6.957 127.808 121.223 -0.621 0.000 2.415 23 L HA 0.131 4.462 4.340 -0.016 0.000 0.269 23 L C -0.362 176.344 176.870 -0.272 0.000 1.244 23 L CA -0.139 54.379 54.840 -0.537 0.000 1.113 23 L CB -0.347 41.497 42.059 -0.358 0.000 1.352 23 L HN 0.450 nan 8.230 nan 0.000 0.433 24 L N 4.141 125.258 121.223 -0.177 0.000 2.289 24 L HA 0.442 4.773 4.340 -0.016 0.000 0.285 24 L C -2.031 174.888 176.870 0.081 0.000 1.049 24 L CA -2.072 52.751 54.840 -0.029 0.000 0.804 24 L CB 1.299 43.349 42.059 -0.016 0.000 1.195 24 L HN 0.200 nan 8.230 nan 0.000 0.428 25 P HA 0.049 nan 4.420 nan 0.000 0.266 25 P C -0.289 177.024 177.300 0.022 0.000 1.195 25 P CA -0.077 63.042 63.100 0.031 0.000 0.768 25 P CB 0.395 32.097 31.700 0.004 0.000 0.838 26 K N -1.419 118.981 120.400 0.000 0.000 3.426 26 K HA -0.254 4.057 4.320 -0.016 0.000 0.315 26 K C 0.249 176.806 176.600 -0.073 0.000 1.293 26 K CA 1.091 57.353 56.287 -0.041 0.000 0.955 26 K CB -1.350 31.129 32.500 -0.035 0.000 1.238 26 K HN 0.600 nan 8.250 nan 0.000 0.441 27 Q N 0.170 119.941 119.800 -0.047 0.000 2.193 27 Q HA 0.550 4.881 4.340 -0.016 0.000 0.246 27 Q C -0.083 175.581 176.000 -0.561 0.000 0.959 27 Q CA -0.303 55.421 55.803 -0.132 0.000 0.904 27 Q CB 1.948 30.734 28.738 0.081 0.000 1.238 27 Q HN 0.274 nan 8.270 nan 0.000 0.469 28 S N 0.113 115.338 115.700 -0.792 0.000 2.607 28 S HA 0.669 5.129 4.470 -0.016 0.000 0.273 28 S C -1.681 172.308 174.600 -1.019 0.000 1.148 28 S CA -0.903 56.600 58.200 -1.161 0.000 0.833 28 S CB 1.246 64.075 63.200 -0.618 0.000 1.130 28 S HN 0.430 nan 8.310 nan 0.000 0.470 29 L N 1.597 122.261 121.223 -0.931 0.000 2.305 29 L HA 0.773 5.103 4.340 -0.016 0.000 0.284 29 L C -0.899 175.670 176.870 -0.501 0.000 1.013 29 L CA 0.097 54.622 54.840 -0.526 0.000 0.819 29 L CB 1.732 43.572 42.059 -0.365 0.000 1.227 29 L HN 0.823 nan 8.230 nan 0.000 0.417 30 S N 4.073 119.564 115.700 -0.348 0.000 2.478 30 S HA 0.740 5.200 4.470 -0.016 0.000 0.312 30 S C -1.106 173.360 174.600 -0.223 0.000 1.094 30 S CA -0.575 57.468 58.200 -0.263 0.000 1.081 30 S CB 1.750 64.837 63.200 -0.189 0.000 1.007 30 S HN 0.581 nan 8.310 nan 0.000 0.475 31 V N 5.694 125.480 119.914 -0.213 0.000 2.524 31 V HA 0.510 4.621 4.120 -0.016 0.000 0.297 31 V C -0.777 175.255 176.094 -0.104 0.000 1.035 31 V CA -1.117 61.085 62.300 -0.163 0.000 0.867 31 V CB 1.092 32.788 31.823 -0.212 0.000 1.004 31 V HN 0.977 nan 8.190 nan 0.000 0.426 32 K N 6.049 126.448 120.400 -0.003 0.000 4.430 32 K HA -0.261 4.049 4.320 -0.016 0.000 0.283 32 K C 0.526 177.139 176.600 0.023 0.000 0.845 32 K CA 1.386 57.695 56.287 0.036 0.000 0.819 32 K CB -1.663 30.894 32.500 0.096 0.000 1.735 32 K HN 0.970 nan 8.250 nan 0.000 0.429 33 K N -1.717 118.681 120.400 -0.004 0.000 3.595 33 K HA -0.214 4.097 4.320 -0.016 0.000 0.284 33 K C -0.364 176.233 176.600 -0.005 0.000 1.150 33 K CA 1.876 58.161 56.287 -0.003 0.000 1.056 33 K CB -1.216 31.296 32.500 0.019 0.000 1.354 33 K HN 0.650 nan 8.250 nan 0.000 0.448 34 S N 0.885 116.576 115.700 -0.016 0.000 2.513 34 S HA 0.403 4.864 4.470 -0.016 0.000 0.276 34 S C -0.177 174.419 174.600 -0.007 0.000 1.254 34 S CA -0.644 57.565 58.200 0.015 0.000 1.053 34 S CB 1.712 64.872 63.200 -0.066 0.000 0.958 34 S HN 0.151 nan 8.310 nan 0.000 0.491 35 V N 4.674 124.569 119.914 -0.033 0.000 2.487 35 V HA 0.483 4.593 4.120 -0.016 0.000 0.298 35 V C -0.680 175.141 176.094 -0.456 0.000 1.028 35 V CA -0.775 61.377 62.300 -0.247 0.000 0.860 35 V CB 1.617 33.321 31.823 -0.198 0.000 0.991 35 V HN 0.693 nan 8.190 nan 0.000 0.427 36 L N 5.664 126.369 121.223 -0.864 0.000 2.305 36 L HA 0.587 4.917 4.340 -0.016 0.000 0.284 36 L C -0.193 176.290 176.870 -0.645 0.000 1.013 36 L CA -0.088 54.221 54.840 -0.886 0.000 0.819 36 L CB 1.214 42.402 42.059 -1.452 0.000 1.227 36 L HN 0.556 nan 8.230 nan 0.000 0.417 37 K N 5.041 125.185 120.400 -0.427 0.000 2.227 37 K HA 0.262 4.572 4.320 -0.016 0.000 0.280 37 K C 0.217 176.682 176.600 -0.225 0.000 1.041 37 K CA -0.422 55.634 56.287 -0.385 0.000 0.905 37 K CB 0.857 33.218 32.500 -0.232 0.000 1.068 37 K HN 0.437 nan 8.250 nan 0.000 0.470 38 F N 1.353 121.195 119.950 -0.180 0.000 2.333 38 F HA -0.161 4.357 4.527 -0.014 0.000 0.300 38 F C 1.450 177.177 175.800 -0.122 0.000 1.083 38 F CA 0.946 58.846 58.000 -0.166 0.000 1.395 38 F CB -0.326 38.578 39.000 -0.159 0.000 1.056 38 F HN 0.615 nan 8.300 nan 0.000 0.529 39 D N 0.034 120.466 120.400 0.053 0.000 2.178 39 D HA -0.137 4.493 4.640 -0.016 0.000 0.202 39 D C 2.052 178.360 176.300 0.014 0.000 0.974 39 D CA 0.850 54.863 54.000 0.021 0.000 0.841 39 D CB -0.201 40.593 40.800 -0.009 0.000 0.953 39 D HN 0.395 nan 8.370 nan 0.000 0.478 40 E N 0.152 120.351 120.200 -0.002 0.000 2.274 40 E HA -0.065 4.275 4.350 -0.016 0.000 0.194 40 E C 2.042 178.662 176.600 0.032 0.000 0.996 40 E CA 0.180 56.584 56.400 0.006 0.000 0.840 40 E CB 0.530 30.220 29.700 -0.016 0.000 0.772 40 E HN 0.110 nan 8.360 nan 0.000 0.491 41 V N 1.189 121.122 119.914 0.031 0.000 2.331 41 V HA -0.094 4.017 4.120 -0.016 0.000 0.242 41 V C 1.313 177.465 176.094 0.096 0.000 1.034 41 V CA 0.563 62.880 62.300 0.029 0.000 1.027 41 V CB -0.148 31.618 31.823 -0.095 0.000 0.667 41 V HN 0.157 nan 8.190 nan 0.000 0.457 42 I N 1.859 122.464 120.570 0.058 0.000 2.872 42 I HA 0.253 4.413 4.170 -0.016 0.000 0.287 42 I C 1.370 177.549 176.117 0.104 0.000 1.197 42 I CA 1.425 62.779 61.300 0.089 0.000 1.390 42 I CB -0.350 37.674 38.000 0.041 0.000 1.400 42 I HN 0.461 nan 8.210 nan 0.000 0.544 43 G N 4.313 113.197 108.800 0.141 0.000 2.253 43 G HA2 -0.175 3.776 3.960 -0.016 0.000 0.209 43 G HA3 -0.175 3.776 3.960 -0.016 0.000 0.209 43 G C 0.266 175.218 174.900 0.087 0.000 0.997 43 G CA -0.636 44.517 45.100 0.089 0.000 0.640 43 G HN 0.425 nan 8.290 nan 0.000 0.496 44 K N 1.614 122.110 120.400 0.160 0.000 2.087 44 K HA 0.549 4.859 4.320 -0.016 0.000 0.255 44 K C -2.249 174.349 176.600 -0.004 0.000 0.988 44 K CA -1.976 54.388 56.287 0.128 0.000 0.915 44 K CB 1.660 34.277 32.500 0.194 0.000 1.043 44 K HN 0.207 nan 8.250 nan 0.000 0.457 45 P HA 0.119 nan 4.420 nan 0.000 0.274 45 P C -0.510 176.560 177.300 -0.384 0.000 1.256 45 P CA -0.331 62.608 63.100 -0.269 0.000 0.795 45 P CB 0.624 32.251 31.700 -0.122 0.000 1.038 46 E N -0.387 119.524 120.200 -0.482 0.000 2.384 46 E HA 0.268 4.608 4.350 -0.016 0.000 0.266 46 E C 0.889 177.481 176.600 -0.013 0.000 1.012 46 E CA 0.691 56.958 56.400 -0.222 0.000 0.901 46 E CB -0.264 29.389 29.700 -0.079 0.000 0.967 46 E HN 0.824 nan 8.360 nan 0.000 0.435 47 G N 1.661 110.421 108.800 -0.067 0.000 2.132 47 G HA2 -0.261 3.690 3.960 -0.016 0.000 0.228 47 G HA3 -0.261 3.690 3.960 -0.016 0.000 0.228 47 G C 0.242 175.094 174.900 -0.080 0.000 1.000 47 G CA 0.147 45.168 45.100 -0.132 0.000 0.693 47 G HN 0.500 nan 8.290 nan 0.000 0.515 48 V N -2.587 117.301 119.914 -0.043 0.000 2.649 48 V HA 0.743 4.854 4.120 -0.016 0.000 0.292 48 V C 0.507 176.608 176.094 0.012 0.000 1.055 48 V CA -1.182 61.132 62.300 0.023 0.000 1.023 48 V CB 1.868 33.745 31.823 0.091 0.000 0.992 48 V HN 0.148 nan 8.190 nan 0.000 0.480 49 K N 4.451 124.880 120.400 0.048 0.000 2.316 49 K HA 0.608 4.919 4.320 -0.016 0.000 0.267 49 K C -1.202 175.461 176.600 0.105 0.000 1.025 49 K CA -0.420 55.915 56.287 0.079 0.000 0.896 49 K CB 1.172 33.714 32.500 0.070 0.000 1.124 49 K HN 0.838 nan 8.250 nan 0.000 0.451 50 I N 3.263 123.928 120.570 0.159 0.000 2.448 50 I HA 0.161 4.321 4.170 -0.016 0.000 0.281 50 I C 0.676 176.960 176.117 0.278 0.000 1.027 50 I CA -0.407 60.990 61.300 0.161 0.000 1.111 50 I CB 1.150 39.212 38.000 0.104 0.000 1.236 50 I HN 0.694 nan 8.210 nan 0.000 0.452 51 N N 4.951 123.787 118.700 0.227 0.000 2.735 51 N HA -0.229 4.502 4.740 -0.016 0.000 0.248 51 N C 0.954 176.684 175.510 0.367 0.000 1.083 51 N CA 0.729 53.948 53.050 0.281 0.000 0.703 51 N CB -0.266 38.387 38.487 0.276 0.000 1.005 51 N HN 1.202 nan 8.380 nan 0.000 0.550 52 G N -1.297 107.644 108.800 0.235 0.000 2.199 52 G HA2 -0.308 3.642 3.960 -0.016 0.000 0.254 52 G HA3 -0.308 3.642 3.960 -0.016 0.000 0.254 52 G C -0.086 174.867 174.900 0.089 0.000 0.982 52 G CA 0.358 45.519 45.100 0.102 0.000 0.632 52 G HN 0.362 nan 8.290 nan 0.000 0.529 53 F N 2.231 122.341 119.950 0.267 0.000 2.391 53 F HA 0.558 5.078 4.527 -0.012 0.000 0.359 53 F C 0.705 176.581 175.800 0.127 0.000 1.122 53 F CA -0.733 57.420 58.000 0.256 0.000 1.120 53 F CB 1.112 40.206 39.000 0.156 0.000 1.142 53 F HN 0.066 nan 8.300 nan 0.000 0.483 54 E N 2.477 122.831 120.200 0.257 0.000 2.283 54 E HA 0.536 4.876 4.350 -0.016 0.000 0.278 54 E C -1.038 175.557 176.600 -0.008 0.000 1.027 54 E CA -0.635 55.809 56.400 0.073 0.000 0.843 54 E CB 1.823 31.605 29.700 0.136 0.000 1.062 54 E HN 0.283 nan 8.360 nan 0.000 0.401 55 V N 3.887 123.643 119.914 -0.263 0.000 2.531 55 V HA 0.420 4.531 4.120 -0.016 0.000 0.301 55 V C -1.092 174.845 176.094 -0.262 0.000 1.034 55 V CA -0.862 61.336 62.300 -0.170 0.000 0.865 55 V CB 0.258 32.002 31.823 -0.131 0.000 0.995 55 V HN 0.583 nan 8.190 nan 0.000 0.424 56 Y N 1.676 122.157 120.300 0.301 0.000 2.669 56 Y HA 0.657 5.197 4.550 -0.016 0.000 0.335 56 Y C 0.380 176.502 175.900 0.369 0.000 1.116 56 Y CA -1.309 57.019 58.100 0.380 0.000 1.081 56 Y CB 1.454 40.045 38.460 0.217 0.000 1.297 56 Y HN 0.393 nan 8.280 nan 0.000 0.484 57 R N 2.235 123.055 120.500 0.533 0.000 2.441 57 R HA 0.336 4.666 4.340 -0.016 0.000 0.284 57 R C -2.521 173.938 176.300 0.266 0.000 1.070 57 R CA -1.636 54.692 56.100 0.380 0.000 1.047 57 R CB 0.306 30.794 30.300 0.313 0.000 1.016 57 R HN 0.332 nan 8.270 nan 0.000 0.477 58 P HA 0.015 nan 4.420 nan 0.000 0.275 58 P C -0.326 177.020 177.300 0.076 0.000 1.228 58 P CA -0.287 62.889 63.100 0.125 0.000 0.786 58 P CB 0.887 32.637 31.700 0.084 0.000 0.927 59 T N -0.526 114.049 114.554 0.036 0.000 2.824 59 T HA 0.122 4.462 4.350 -0.016 0.000 0.277 59 T C 1.334 176.024 174.700 -0.016 0.000 0.975 59 T CA -0.731 61.381 62.100 0.020 0.000 0.966 59 T CB 0.272 69.155 68.868 0.026 0.000 1.054 59 T HN 0.186 nan 8.240 nan 0.000 0.533 60 L N 0.458 121.678 121.223 -0.005 0.000 2.021 60 L HA -0.115 4.215 4.340 -0.016 0.000 0.215 60 L C 2.651 179.514 176.870 -0.011 0.000 1.074 60 L CA 2.259 57.086 54.840 -0.021 0.000 0.760 60 L CB -1.032 41.030 42.059 0.005 0.000 0.889 60 L HN 0.973 nan 8.230 nan 0.000 0.433 61 E N -0.653 119.623 120.200 0.127 0.000 2.051 61 E HA -0.266 4.074 4.350 -0.016 0.000 0.192 61 E C 2.013 178.556 176.600 -0.095 0.000 0.991 61 E CA 1.648 58.077 56.400 0.048 0.000 0.799 61 E CB -0.111 29.654 29.700 0.110 0.000 0.748 61 E HN 0.688 nan 8.360 nan 0.000 0.449 62 E N 0.307 120.465 120.200 -0.070 0.000 2.110 62 E HA -0.170 4.170 4.350 -0.016 0.000 0.193 62 E C 2.191 178.680 176.600 -0.185 0.000 0.988 62 E CA 1.049 57.394 56.400 -0.091 0.000 0.804 62 E CB -0.068 29.613 29.700 -0.030 0.000 0.745 62 E HN 0.339 nan 8.360 nan 0.000 0.458 63 I N 0.805 121.203 120.570 -0.286 0.000 2.163 63 I HA -0.303 3.858 4.170 -0.016 0.000 0.243 63 I C 2.253 177.995 176.117 -0.625 0.000 1.085 63 I CA 1.192 62.146 61.300 -0.577 0.000 1.347 63 I CB -0.162 37.433 38.000 -0.676 0.000 1.044 63 I HN 0.111 nan 8.210 nan 0.000 0.408 64 I N 0.127 120.316 120.570 -0.636 0.000 2.202 64 I HA -0.297 3.863 4.170 -0.016 0.000 0.242 64 I C 2.329 178.217 176.117 -0.381 0.000 1.091 64 I CA 1.482 62.311 61.300 -0.785 0.000 1.368 64 I CB -0.250 37.360 38.000 -0.650 0.000 1.058 64 I HN 0.173 nan 8.210 nan 0.000 0.410 65 L N -0.272 120.806 121.223 -0.243 0.000 2.217 65 L HA -0.106 4.224 4.340 -0.016 0.000 0.211 65 L C 2.014 178.843 176.870 -0.068 0.000 1.107 65 L CA 1.078 55.850 54.840 -0.113 0.000 0.783 65 L CB -0.094 41.918 42.059 -0.078 0.000 0.919 65 L HN 0.293 nan 8.230 nan 0.000 0.442 66 L N -2.456 118.714 121.223 -0.088 0.000 2.749 66 L HA 0.251 4.582 4.340 -0.016 0.000 0.242 66 L C 2.145 179.018 176.870 0.006 0.000 1.103 66 L CA 0.391 55.216 54.840 -0.025 0.000 0.906 66 L CB 0.068 42.121 42.059 -0.010 0.000 1.228 66 L HN 0.106 nan 8.230 nan 0.000 0.517 67 G N -0.216 108.544 108.800 -0.067 0.000 2.559 67 G HA2 0.019 3.970 3.960 -0.016 0.000 0.209 67 G HA3 0.019 3.970 3.960 -0.016 0.000 0.209 67 G C 0.308 175.364 174.900 0.260 0.000 1.151 67 G CA -0.124 44.981 45.100 0.007 0.000 0.824 67 G HN -0.053 nan 8.290 nan 0.000 0.543 68 F N 2.173 122.073 119.950 -0.083 0.000 2.543 68 F HA 0.264 4.780 4.527 -0.017 0.000 0.375 68 F C 0.904 176.702 175.800 -0.003 0.000 1.075 68 F CA -1.469 56.527 58.000 -0.005 0.000 1.225 68 F CB 0.555 39.517 39.000 -0.063 0.000 1.099 68 F HN 0.118 nan 8.300 nan 0.000 0.561 69 E N 4.323 124.579 120.200 0.093 0.000 2.376 69 E HA 0.098 4.438 4.350 -0.016 0.000 0.266 69 E C -0.496 176.124 176.600 0.034 0.000 1.009 69 E CA -0.396 56.032 56.400 0.046 0.000 0.902 69 E CB 0.498 30.200 29.700 0.003 0.000 0.972 69 E HN 0.495 nan 8.360 nan 0.000 0.439 70 R N 4.500 125.013 120.500 0.023 0.000 2.239 70 R HA 0.200 4.531 4.340 -0.016 0.000 0.332 70 R C 0.289 176.566 176.300 -0.038 0.000 0.988 70 R CA -0.370 55.719 56.100 -0.018 0.000 0.859 70 R CB 0.983 31.270 30.300 -0.022 0.000 1.148 70 R HN 0.425 nan 8.270 nan 0.000 0.482 71 K N 0.688 121.037 120.400 -0.085 0.000 2.358 71 K HA 0.055 4.366 4.320 -0.016 0.000 0.197 71 K C 0.512 176.907 176.600 -0.342 0.000 1.025 71 K CA 0.285 56.514 56.287 -0.096 0.000 1.104 71 K CB 1.000 33.540 32.500 0.067 0.000 0.855 71 K HN 0.475 nan 8.250 nan 0.000 0.531 72 T N -1.115 113.235 114.554 -0.341 0.000 2.769 72 T HA 0.095 4.435 4.350 -0.016 0.000 0.306 72 T C -1.774 172.801 174.700 -0.207 0.000 1.400 72 T CA -0.753 61.116 62.100 -0.384 0.000 1.007 72 T CB 1.672 70.151 68.868 -0.648 0.000 1.392 72 T HN -0.082 nan 8.240 nan 0.000 0.500 73 Q N 2.087 121.793 119.800 -0.157 0.000 2.289 73 Q HA 0.467 4.798 4.340 -0.016 0.000 0.273 73 Q C 0.037 175.933 176.000 -0.174 0.000 1.029 73 Q CA -0.072 55.660 55.803 -0.119 0.000 0.896 73 Q CB -0.207 28.495 28.738 -0.060 0.000 1.182 73 Q HN 0.658 nan 8.270 nan 0.000 0.385 74 I N 0.498 120.902 120.570 -0.277 0.000 2.783 74 I HA 0.510 4.671 4.170 -0.016 0.000 0.312 74 I C -0.403 175.420 176.117 -0.489 0.000 0.988 74 I CA -1.037 60.038 61.300 -0.375 0.000 1.182 74 I CB 1.101 38.840 38.000 -0.435 0.000 1.368 74 I HN 0.520 nan 8.210 nan 0.000 0.511 75 I N 3.919 124.272 120.570 -0.363 0.000 2.325 75 I HA 0.234 4.394 4.170 -0.016 0.000 0.291 75 I C -0.700 175.183 176.117 -0.390 0.000 1.019 75 I CA -0.342 60.779 61.300 -0.298 0.000 1.302 75 I CB 0.372 38.266 38.000 -0.177 0.000 1.401 75 I HN 0.500 nan 8.210 nan 0.000 0.485 76 Y N 7.640 127.829 120.300 -0.186 0.000 2.304 76 Y HA 0.166 4.706 4.550 -0.016 0.000 0.327 76 Y C -1.384 174.316 175.900 -0.333 0.000 1.209 76 Y CA -1.712 56.240 58.100 -0.246 0.000 1.299 76 Y CB 0.014 38.332 38.460 -0.237 0.000 1.249 76 Y HN 0.464 nan 8.280 nan 0.000 0.519 77 P HA -0.281 nan 4.420 nan 0.000 0.217 77 P C 1.453 178.336 177.300 -0.695 0.000 1.151 77 P CA 2.064 64.669 63.100 -0.824 0.000 0.849 77 P CB 0.194 31.208 31.700 -1.143 0.000 0.787 78 K N -0.313 119.808 120.400 -0.465 0.000 2.077 78 K HA -0.260 4.051 4.320 -0.016 0.000 0.213 78 K C 1.366 177.827 176.600 -0.232 0.000 1.051 78 K CA 2.323 58.311 56.287 -0.500 0.000 0.929 78 K CB -0.456 31.642 32.500 -0.670 0.000 0.715 78 K HN 0.073 nan 8.250 nan 0.000 0.451 79 D N -0.638 119.675 120.400 -0.144 0.000 2.197 79 D HA -0.061 4.569 4.640 -0.016 0.000 0.212 79 D C 2.119 178.450 176.300 0.051 0.000 0.963 79 D CA 1.483 55.480 54.000 -0.005 0.000 0.864 79 D CB -0.189 40.603 40.800 -0.013 0.000 1.009 79 D HN 0.382 nan 8.370 nan 0.000 0.479 80 S N 0.048 115.721 115.700 -0.044 0.000 2.402 80 S HA -0.070 4.391 4.470 -0.016 0.000 0.229 80 S C 2.163 176.880 174.600 0.194 0.000 1.021 80 S CA 0.463 58.652 58.200 -0.017 0.000 0.974 80 S CB -0.959 62.197 63.200 -0.073 0.000 0.800 80 S HN 0.256 nan 8.310 nan 0.000 0.484 81 F N 0.065 120.010 119.950 -0.009 0.000 2.146 81 F HA -0.045 4.472 4.527 -0.017 0.000 0.298 81 F C 2.593 178.420 175.800 0.046 0.000 1.096 81 F CA 1.116 59.123 58.000 0.012 0.000 1.275 81 F CB -0.364 38.661 39.000 0.042 0.000 1.008 81 F HN 0.222 nan 8.300 nan 0.000 0.480 82 Y N 1.283 121.692 120.300 0.182 0.000 2.133 82 Y HA -0.221 4.319 4.550 -0.016 0.000 0.287 82 Y C 2.199 178.130 175.900 0.052 0.000 1.134 82 Y CA 1.321 59.478 58.100 0.094 0.000 1.133 82 Y CB -0.674 37.846 38.460 0.100 0.000 0.987 82 Y HN -0.080 nan 8.280 nan 0.000 0.502 83 I N 0.188 120.812 120.570 0.089 0.000 2.118 83 I HA -0.430 3.730 4.170 -0.016 0.000 0.241 83 I C 2.685 178.743 176.117 -0.097 0.000 1.070 83 I CA 1.602 62.927 61.300 0.042 0.000 1.327 83 I CB -0.864 37.087 38.000 -0.080 0.000 1.034 83 I HN 0.353 nan 8.210 nan 0.000 0.405 84 A N 0.240 123.007 122.820 -0.089 0.000 1.908 84 A HA -0.198 4.112 4.320 -0.016 0.000 0.218 84 A C 2.126 179.641 177.584 -0.115 0.000 1.181 84 A CA 1.692 53.678 52.037 -0.085 0.000 0.627 84 A CB -0.631 18.332 19.000 -0.061 0.000 0.818 84 A HN 0.341 nan 8.150 nan 0.000 0.445 85 L N -0.960 120.165 121.223 -0.164 0.000 2.270 85 L HA 0.068 4.398 4.340 -0.016 0.000 0.210 85 L C 2.191 178.890 176.870 -0.286 0.000 1.104 85 L CA 1.882 56.610 54.840 -0.187 0.000 0.804 85 L CB -0.786 41.179 42.059 -0.157 0.000 0.937 85 L HN 0.442 nan 8.230 nan 0.000 0.450 86 K N 0.328 120.434 120.400 -0.490 0.000 2.097 86 K HA -0.085 4.226 4.320 -0.016 0.000 0.205 86 K C 1.795 178.168 176.600 -0.378 0.000 1.050 86 K CA 1.377 57.273 56.287 -0.653 0.000 0.938 86 K CB -0.390 31.337 32.500 -1.289 0.000 0.718 86 K HN 0.249 nan 8.250 nan 0.000 0.442 87 L N 0.794 121.893 121.223 -0.206 0.000 2.633 87 L HA -0.031 4.299 4.340 -0.016 0.000 0.235 87 L C 0.319 177.166 176.870 -0.038 0.000 1.163 87 L CA 0.466 55.281 54.840 -0.041 0.000 0.859 87 L CB -0.786 41.305 42.059 0.054 0.000 0.973 87 L HN 0.429 nan 8.230 nan 0.000 0.451 88 N N -0.224 118.422 118.700 -0.091 0.000 2.747 88 N HA -0.179 4.552 4.740 -0.016 0.000 0.249 88 N C -0.475 175.004 175.510 -0.052 0.000 1.107 88 N CA 0.338 53.347 53.050 -0.067 0.000 0.707 88 N CB -0.891 37.574 38.487 -0.037 0.000 1.054 88 N HN 0.006 nan 8.380 nan 0.000 0.555 89 L N 0.842 122.032 121.223 -0.054 0.000 2.395 89 L HA 0.460 4.791 4.340 -0.016 0.000 0.269 89 L C 0.933 177.764 176.870 -0.064 0.000 1.133 89 L CA 0.206 55.018 54.840 -0.047 0.000 0.812 89 L CB 1.101 43.145 42.059 -0.026 0.000 1.125 89 L HN 0.598 nan 8.230 nan 0.000 0.452 90 N N 0.514 119.170 118.700 -0.073 0.000 3.344 90 N HA 0.269 4.999 4.740 -0.016 0.000 0.296 90 N C -0.110 175.361 175.510 -0.065 0.000 1.571 90 N CA -0.644 52.365 53.050 -0.069 0.000 0.844 90 N CB 0.529 38.973 38.487 -0.071 0.000 1.718 90 N HN 0.078 nan 8.380 nan 0.000 0.589 91 K N 0.079 120.448 120.400 -0.052 0.000 2.504 91 K HA 0.047 4.358 4.320 -0.016 0.000 0.195 91 K C 0.126 176.699 176.600 -0.045 0.000 1.036 91 K CA 0.687 56.952 56.287 -0.036 0.000 0.984 91 K CB -0.180 32.305 32.500 -0.025 0.000 0.788 91 K HN 0.647 nan 8.250 nan 0.000 0.488 92 E N 0.360 120.509 120.200 -0.084 0.000 2.479 92 E HA 0.024 4.365 4.350 -0.016 0.000 0.193 92 E C -0.280 176.192 176.600 -0.214 0.000 1.049 92 E CA 0.254 56.587 56.400 -0.112 0.000 0.870 92 E CB 0.381 30.011 29.700 -0.117 0.000 0.944 92 E HN 0.119 nan 8.360 nan 0.000 0.492 93 K N 0.756 121.030 120.400 -0.210 0.000 2.259 93 K HA 0.434 4.744 4.320 -0.016 0.000 0.249 93 K C -0.486 176.144 176.600 0.050 0.000 0.942 93 K CA -0.633 55.466 56.287 -0.314 0.000 0.816 93 K CB 2.033 34.320 32.500 -0.356 0.000 1.155 93 K HN -0.160 nan 8.250 nan 0.000 0.428 94 R N 1.067 121.769 120.500 0.337 0.000 2.407 94 R HA 0.493 4.824 4.340 -0.016 0.000 0.303 94 R C -1.037 175.513 176.300 0.416 0.000 0.981 94 R CA -0.780 55.499 56.100 0.299 0.000 0.905 94 R CB 1.795 32.139 30.300 0.074 0.000 1.099 94 R HN 0.236 nan 8.270 nan 0.000 0.459 95 V N 4.896 125.061 119.914 0.417 0.000 2.735 95 V HA 0.473 4.584 4.120 -0.016 0.000 0.310 95 V C -1.078 175.176 176.094 0.267 0.000 1.061 95 V CA -0.983 61.521 62.300 0.340 0.000 0.913 95 V CB 2.060 33.996 31.823 0.187 0.000 1.005 95 V HN 0.658 nan 8.190 nan 0.000 0.428 96 L N 5.336 126.551 121.223 -0.013 0.000 2.295 96 L HA 0.727 5.057 4.340 -0.016 0.000 0.285 96 L C -0.516 176.382 176.870 0.046 0.000 1.035 96 L CA -0.111 54.614 54.840 -0.191 0.000 0.806 96 L CB 1.315 42.983 42.059 -0.652 0.000 1.214 96 L HN 0.855 nan 8.230 nan 0.000 0.426 97 E N 4.990 125.309 120.200 0.198 0.000 2.292 97 E HA 0.495 4.835 4.350 -0.016 0.000 0.272 97 E C -2.002 174.813 176.600 0.358 0.000 0.881 97 E CA -0.631 55.877 56.400 0.180 0.000 0.754 97 E CB 2.250 32.029 29.700 0.132 0.000 1.201 97 E HN 0.522 nan 8.360 nan 0.000 0.425 98 F N 0.253 120.184 119.950 -0.031 0.000 2.688 98 F HA 0.636 5.153 4.527 -0.016 0.000 0.308 98 F C -0.612 175.126 175.800 -0.104 0.000 1.117 98 F CA -0.830 57.154 58.000 -0.027 0.000 0.976 98 F CB 0.665 39.608 39.000 -0.097 0.000 1.291 98 F HN 0.393 nan 8.300 nan 0.000 0.439 99 G N 0.925 109.704 108.800 -0.035 0.000 2.476 99 G HA2 0.446 4.397 3.960 -0.016 0.000 0.286 99 G HA3 0.446 4.397 3.960 -0.016 0.000 0.286 99 G C 0.264 175.266 174.900 0.170 0.000 1.177 99 G CA -0.183 45.044 45.100 0.212 0.000 0.870 99 G HN 0.902 nan 8.290 nan 0.000 0.528 100 T N 0.680 115.376 114.554 0.237 0.000 2.746 100 T HA 0.108 4.448 4.350 -0.016 0.000 0.267 100 T C 2.105 176.895 174.700 0.150 0.000 1.039 100 T CA 1.720 63.941 62.100 0.203 0.000 1.142 100 T CB -0.801 68.234 68.868 0.278 0.000 0.866 100 T HN 1.671 nan 8.240 nan 0.000 0.444 101 G N 1.087 109.981 108.800 0.157 0.000 2.596 101 G HA2 -0.345 3.606 3.960 -0.016 0.000 0.304 101 G HA3 -0.345 3.606 3.960 -0.016 0.000 0.304 101 G C 1.160 176.081 174.900 0.036 0.000 1.189 101 G CA 0.520 45.638 45.100 0.030 0.000 0.986 101 G HN 0.472 nan 8.290 nan 0.000 0.548 102 S N 1.376 117.064 115.700 -0.019 0.000 2.575 102 S HA 0.407 4.868 4.470 -0.016 0.000 0.215 102 S C 1.807 176.464 174.600 0.094 0.000 0.966 102 S CA 1.425 59.631 58.200 0.010 0.000 0.911 102 S CB 0.348 63.539 63.200 -0.016 0.000 0.780 102 S HN 2.474 nan 8.310 nan 0.000 0.514 103 G N 1.153 110.041 108.800 0.146 0.000 2.132 103 G HA2 -0.272 3.678 3.960 -0.016 0.000 0.234 103 G HA3 -0.272 3.678 3.960 -0.016 0.000 0.234 103 G C 0.843 175.964 174.900 0.369 0.000 0.989 103 G CA 0.402 45.644 45.100 0.237 0.000 0.676 103 G HN 0.599 nan 8.290 nan 0.000 0.522 104 A N -0.392 122.565 122.820 0.228 0.000 1.873 104 A HA 0.274 4.584 4.320 -0.016 0.000 0.215 104 A C 2.357 179.904 177.584 -0.062 0.000 1.186 104 A CA 2.233 54.280 52.037 0.017 0.000 0.616 104 A CB -0.267 18.654 19.000 -0.131 0.000 0.823 104 A HN 1.358 nan 8.150 nan 0.000 0.442 105 L N -0.765 120.422 121.223 -0.060 0.000 2.056 105 L HA -0.052 4.278 4.340 -0.016 0.000 0.207 105 L C 2.224 179.074 176.870 -0.033 0.000 1.078 105 L CA 1.888 56.671 54.840 -0.094 0.000 0.749 105 L CB -0.554 41.404 42.059 -0.168 0.000 0.901 105 L HN 0.338 nan 8.230 nan 0.000 0.433 106 L N 0.323 121.563 121.223 0.028 0.000 2.043 106 L HA -0.196 4.134 4.340 -0.016 0.000 0.212 106 L C 2.518 179.429 176.870 0.068 0.000 1.075 106 L CA 2.183 57.052 54.840 0.047 0.000 0.752 106 L CB -1.051 41.054 42.059 0.077 0.000 0.891 106 L HN 0.321 nan 8.230 nan 0.000 0.432 107 A N -1.331 121.564 122.820 0.125 0.000 1.940 107 A HA -0.154 4.156 4.320 -0.016 0.000 0.219 107 A C 2.195 179.807 177.584 0.048 0.000 1.176 107 A CA 2.115 54.228 52.037 0.125 0.000 0.631 107 A CB -1.007 18.067 19.000 0.124 0.000 0.814 107 A HN 0.358 nan 8.150 nan 0.000 0.446 108 V N -0.122 119.807 119.914 0.025 0.000 2.407 108 V HA -0.172 3.938 4.120 -0.016 0.000 0.245 108 V C 2.493 178.579 176.094 -0.012 0.000 1.041 108 V CA 1.546 63.856 62.300 0.017 0.000 1.040 108 V CB -0.833 31.041 31.823 0.084 0.000 0.671 108 V HN 0.547 nan 8.190 nan 0.000 0.455 109 L N 0.306 121.522 121.223 -0.013 0.000 2.042 109 L HA -0.194 4.137 4.340 -0.016 0.000 0.210 109 L C 2.746 179.621 176.870 0.008 0.000 1.076 109 L CA 1.929 56.764 54.840 -0.009 0.000 0.749 109 L CB -0.720 41.338 42.059 -0.002 0.000 0.893 109 L HN 0.417 nan 8.230 nan 0.000 0.432 110 S N -0.523 115.186 115.700 0.015 0.000 2.368 110 S HA -0.178 4.282 4.470 -0.016 0.000 0.225 110 S C 1.938 176.548 174.600 0.016 0.000 1.030 110 S CA 1.191 59.405 58.200 0.023 0.000 0.999 110 S CB -0.092 63.131 63.200 0.038 0.000 0.844 110 S HN 0.359 nan 8.310 nan 0.000 0.459 111 E N 0.390 120.592 120.200 0.003 0.000 2.150 111 E HA -0.025 4.316 4.350 -0.016 0.000 0.193 111 E C 2.137 178.716 176.600 -0.035 0.000 0.985 111 E CA 0.907 57.297 56.400 -0.018 0.000 0.814 111 E CB -0.201 29.474 29.700 -0.042 0.000 0.752 111 E HN 0.480 nan 8.360 nan 0.000 0.466 112 V N 0.614 120.504 119.914 -0.039 0.000 2.575 112 V HA 0.120 4.230 4.120 -0.016 0.000 0.242 112 V C 1.169 177.246 176.094 -0.029 0.000 1.045 112 V CA 0.826 63.097 62.300 -0.049 0.000 1.065 112 V CB -0.145 31.638 31.823 -0.065 0.000 0.717 112 V HN 0.093 nan 8.190 nan 0.000 0.467 113 A N 0.176 122.993 122.820 -0.006 0.000 2.264 113 A HA 0.622 4.932 4.320 -0.016 0.000 0.304 113 A C 1.528 179.126 177.584 0.023 0.000 1.100 113 A CA 0.315 52.359 52.037 0.011 0.000 0.839 113 A CB 0.699 19.728 19.000 0.047 0.000 1.121 113 A HN 0.318 nan 8.150 nan 0.000 0.496 114 G N -0.844 107.971 108.800 0.025 0.000 2.394 114 G HA2 0.183 4.134 3.960 -0.016 0.000 0.215 114 G HA3 0.183 4.134 3.960 -0.016 0.000 0.215 114 G C 0.506 175.453 174.900 0.078 0.000 1.165 114 G CA 1.148 46.270 45.100 0.037 0.000 0.784 114 G HN 0.820 nan 8.290 nan 0.000 0.535 115 E N -0.753 119.521 120.200 0.122 0.000 2.321 115 E HA 0.482 4.822 4.350 -0.016 0.000 0.278 115 E C -1.777 174.984 176.600 0.268 0.000 0.902 115 E CA -0.622 55.895 56.400 0.195 0.000 0.758 115 E CB 2.524 32.366 29.700 0.237 0.000 1.213 115 E HN -0.065 nan 8.360 nan 0.000 0.426 116 V N 3.439 123.518 119.914 0.274 0.000 2.540 116 V HA 0.467 4.578 4.120 -0.016 0.000 0.302 116 V C -1.129 175.226 176.094 0.435 0.000 1.035 116 V CA -0.749 61.725 62.300 0.291 0.000 0.873 116 V CB 1.185 33.062 31.823 0.089 0.000 0.992 116 V HN 0.623 nan 8.190 nan 0.000 0.428 117 W N 2.612 124.013 121.300 0.169 0.000 2.361 117 W HA 0.682 5.333 4.660 -0.015 0.000 0.314 117 W C 0.257 176.741 176.519 -0.059 0.000 1.041 117 W CA -0.685 56.732 57.345 0.120 0.000 1.241 117 W CB 1.666 31.380 29.460 0.423 0.000 1.279 117 W HN 0.547 nan 8.180 nan 0.000 0.436 118 T N 2.125 116.605 114.554 -0.124 0.000 2.855 118 T HA 0.738 5.078 4.350 -0.016 0.000 0.281 118 T C -1.054 173.515 174.700 -0.219 0.000 1.007 118 T CA -0.653 61.403 62.100 -0.074 0.000 1.009 118 T CB 1.370 70.173 68.868 -0.109 0.000 0.983 118 T HN -0.001 nan 8.240 nan 0.000 0.455 119 F N 1.180 121.339 119.950 0.349 0.000 2.518 119 F HA 0.633 5.152 4.527 -0.014 0.000 0.323 119 F C 0.160 176.136 175.800 0.295 0.000 1.129 119 F CA -0.901 57.303 58.000 0.340 0.000 0.920 119 F CB 2.005 41.177 39.000 0.288 0.000 1.160 119 F HN 0.474 nan 8.300 nan 0.000 0.440 120 E N 1.658 122.099 120.200 0.401 0.000 2.265 120 E HA 0.662 5.002 4.350 -0.016 0.000 0.262 120 E C -0.150 176.581 176.600 0.219 0.000 0.889 120 E CA -0.439 56.161 56.400 0.333 0.000 0.789 120 E CB 1.772 31.703 29.700 0.385 0.000 1.221 120 E HN 0.576 nan 8.360 nan 0.000 0.414 121 A N 3.881 126.816 122.820 0.192 0.000 1.930 121 A HA 0.065 4.376 4.320 -0.016 0.000 0.217 121 A C 0.576 178.182 177.584 0.037 0.000 1.175 121 A CA 0.867 52.967 52.037 0.105 0.000 0.627 121 A CB 0.014 19.081 19.000 0.111 0.000 0.815 121 A HN 0.388 nan 8.150 nan 0.000 0.443 122 V N 1.109 121.045 119.914 0.037 0.000 2.432 122 V HA 0.065 4.175 4.120 -0.016 0.000 0.271 122 V C 1.290 177.315 176.094 -0.115 0.000 1.046 122 V CA 0.038 62.248 62.300 -0.149 0.000 0.945 122 V CB 1.072 32.603 31.823 -0.486 0.000 0.992 122 V HN 0.700 nan 8.190 nan 0.000 0.471 123 E N 3.398 123.535 120.200 -0.105 0.000 2.110 123 E HA -0.233 4.107 4.350 -0.016 0.000 0.193 123 E C 1.905 178.536 176.600 0.053 0.000 0.988 123 E CA 1.583 57.992 56.400 0.015 0.000 0.804 123 E CB 0.232 29.926 29.700 -0.009 0.000 0.745 123 E HN 0.874 nan 8.360 nan 0.000 0.458 124 E N -0.305 119.817 120.200 -0.130 0.000 2.085 124 E HA -0.193 4.148 4.350 -0.016 0.000 0.194 124 E C 1.845 178.495 176.600 0.084 0.000 0.994 124 E CA 1.345 57.691 56.400 -0.091 0.000 0.801 124 E CB -0.203 29.371 29.700 -0.210 0.000 0.743 124 E HN 0.386 nan 8.360 nan 0.000 0.453 125 F N -0.721 119.281 119.950 0.086 0.000 2.206 125 F HA -0.142 4.375 4.527 -0.017 0.000 0.298 125 F C 2.394 178.254 175.800 0.100 0.000 1.090 125 F CA 0.397 58.444 58.000 0.079 0.000 1.323 125 F CB -0.409 38.648 39.000 0.095 0.000 1.028 125 F HN 0.149 nan 8.300 nan 0.000 0.492 126 Y N 1.979 122.379 120.300 0.167 0.000 2.128 126 Y HA -0.246 4.296 4.550 -0.013 0.000 0.284 126 Y C 2.251 178.129 175.900 -0.038 0.000 1.154 126 Y CA 1.566 59.718 58.100 0.087 0.000 1.149 126 Y CB -0.362 38.133 38.460 0.060 0.000 0.976 126 Y HN -0.221 nan 8.280 nan 0.000 0.505 127 K N -0.397 119.909 120.400 -0.158 0.000 2.097 127 K HA -0.081 4.230 4.320 -0.016 0.000 0.205 127 K C 2.076 178.536 176.600 -0.233 0.000 1.050 127 K CA 1.651 57.762 56.287 -0.294 0.000 0.938 127 K CB -0.851 31.575 32.500 -0.124 0.000 0.718 127 K HN 0.373 nan 8.250 nan 0.000 0.442 128 T N 1.551 116.054 114.554 -0.084 0.000 2.737 128 T HA -0.105 4.235 4.350 -0.016 0.000 0.265 128 T C 2.010 176.618 174.700 -0.154 0.000 1.038 128 T CA 1.528 63.583 62.100 -0.075 0.000 1.144 128 T CB -0.258 68.636 68.868 0.043 0.000 0.866 128 T HN 0.312 nan 8.240 nan 0.000 0.434 129 A N 1.424 124.187 122.820 -0.095 0.000 1.883 129 A HA -0.224 4.087 4.320 -0.016 0.000 0.217 129 A C 2.296 179.757 177.584 -0.205 0.000 1.186 129 A CA 1.824 53.814 52.037 -0.079 0.000 0.624 129 A CB -0.787 18.293 19.000 0.133 0.000 0.822 129 A HN 0.553 nan 8.150 nan 0.000 0.444 130 Q N -0.826 118.695 119.800 -0.465 0.000 2.061 130 Q HA -0.216 4.115 4.340 -0.016 0.000 0.204 130 Q C 2.305 178.048 176.000 -0.428 0.000 0.984 130 Q CA 1.665 57.023 55.803 -0.743 0.000 0.846 130 Q CB -0.216 27.899 28.738 -1.037 0.000 0.902 130 Q HN 0.536 nan 8.270 nan 0.000 0.421 131 K N 0.939 121.126 120.400 -0.356 0.000 2.032 131 K HA -0.187 4.123 4.320 -0.016 0.000 0.209 131 K C 1.596 178.019 176.600 -0.294 0.000 1.048 131 K CA 1.419 57.539 56.287 -0.277 0.000 0.927 131 K CB -0.269 32.098 32.500 -0.221 0.000 0.712 131 K HN 0.167 nan 8.250 nan 0.000 0.441 132 N N 0.957 119.424 118.700 -0.389 0.000 2.061 132 N HA -0.180 4.551 4.740 -0.016 0.000 0.193 132 N C 1.950 177.170 175.510 -0.484 0.000 1.030 132 N CA 1.279 53.929 53.050 -0.667 0.000 0.856 132 N CB -0.379 37.324 38.487 -1.306 0.000 1.023 132 N HN 0.093 nan 8.380 nan 0.000 0.424 133 L N 1.277 122.332 121.223 -0.281 0.000 2.072 133 L HA -0.034 4.296 4.340 -0.016 0.000 0.205 133 L C 2.147 179.049 176.870 0.053 0.000 1.079 133 L CA 1.177 56.049 54.840 0.053 0.000 0.752 133 L CB -0.341 41.825 42.059 0.179 0.000 0.906 133 L HN -0.026 nan 8.230 nan 0.000 0.436 134 K N 0.104 120.465 120.400 -0.065 0.000 2.103 134 K HA -0.223 4.088 4.320 -0.016 0.000 0.207 134 K C 2.096 178.632 176.600 -0.107 0.000 1.048 134 K CA 1.215 57.454 56.287 -0.080 0.000 0.930 134 K CB -0.367 32.047 32.500 -0.142 0.000 0.716 134 K HN 0.262 nan 8.250 nan 0.000 0.444 135 K N -0.174 120.104 120.400 -0.202 0.000 2.103 135 K HA -0.110 4.201 4.320 -0.016 0.000 0.207 135 K C 0.863 177.149 176.600 -0.523 0.000 1.048 135 K CA 1.293 57.329 56.287 -0.419 0.000 0.930 135 K CB -0.004 32.111 32.500 -0.642 0.000 0.716 135 K HN 0.019 nan 8.250 nan 0.000 0.444 136 F N 0.524 120.484 119.950 0.015 0.000 2.708 136 F HA 0.258 4.781 4.527 -0.007 0.000 0.300 136 F C 0.074 175.919 175.800 0.075 0.000 1.118 136 F CA -0.360 57.680 58.000 0.068 0.000 1.307 136 F CB -0.182 38.894 39.000 0.127 0.000 0.986 136 F HN 0.113 nan 8.300 nan 0.000 0.522 137 N N 1.637 120.424 118.700 0.145 0.000 2.758 137 N HA -0.190 4.540 4.740 -0.016 0.000 0.248 137 N C -0.926 174.660 175.510 0.127 0.000 1.076 137 N CA 0.007 53.121 53.050 0.108 0.000 0.696 137 N CB -0.829 37.715 38.487 0.096 0.000 0.979 137 N HN 0.279 nan 8.380 nan 0.000 0.550 138 L N -0.881 120.435 121.223 0.154 0.000 2.303 138 L HA 0.625 4.956 4.340 -0.016 0.000 0.266 138 L C 1.556 178.511 176.870 0.142 0.000 1.011 138 L CA -0.149 54.784 54.840 0.156 0.000 0.818 138 L CB 1.677 43.870 42.059 0.222 0.000 1.326 138 L HN 0.122 nan 8.230 nan 0.000 0.435 139 G N 0.581 109.456 108.800 0.126 0.000 2.149 139 G HA2 -0.266 3.685 3.960 -0.016 0.000 0.235 139 G HA3 -0.266 3.685 3.960 -0.016 0.000 0.235 139 G C 0.559 175.522 174.900 0.105 0.000 1.018 139 G CA 0.360 45.535 45.100 0.125 0.000 0.728 139 G HN 0.665 nan 8.290 nan 0.000 0.508 140 K N 0.433 120.878 120.400 0.075 0.000 2.432 140 K HA 0.041 4.352 4.320 -0.016 0.000 0.196 140 K C 1.797 178.423 176.600 0.043 0.000 1.038 140 K CA 1.150 57.471 56.287 0.057 0.000 0.986 140 K CB 0.010 32.537 32.500 0.045 0.000 0.782 140 K HN 0.596 nan 8.250 nan 0.000 0.485 141 N N -0.392 118.331 118.700 0.038 0.000 2.273 141 N HA 0.022 4.752 4.740 -0.016 0.000 0.231 141 N C -0.792 174.730 175.510 0.021 0.000 1.134 141 N CA -0.172 52.902 53.050 0.041 0.000 0.856 141 N CB 0.364 38.883 38.487 0.052 0.000 1.068 141 N HN -0.219 nan 8.380 nan 0.000 0.510 142 V N 0.643 120.528 119.914 -0.049 0.000 2.459 142 V HA 0.316 4.427 4.120 -0.016 0.000 0.295 142 V C -0.031 175.872 176.094 -0.318 0.000 1.029 142 V CA -0.901 61.265 62.300 -0.223 0.000 0.874 142 V CB 1.837 33.369 31.823 -0.485 0.000 0.985 142 V HN 0.076 nan 8.190 nan 0.000 0.438 143 K N 4.649 124.794 120.400 -0.424 0.000 2.253 143 K HA 0.519 4.830 4.320 -0.016 0.000 0.277 143 K C -1.208 174.863 176.600 -0.882 0.000 1.053 143 K CA -0.190 55.688 56.287 -0.682 0.000 0.892 143 K CB 1.016 32.916 32.500 -0.999 0.000 1.102 143 K HN 0.433 nan 8.250 nan 0.000 0.469 144 F N 2.983 122.529 119.950 -0.673 0.000 2.404 144 F HA 0.373 4.891 4.527 -0.015 0.000 0.345 144 F C -0.016 175.388 175.800 -0.660 0.000 1.110 144 F CA -0.491 57.251 58.000 -0.430 0.000 1.130 144 F CB 0.593 39.502 39.000 -0.152 0.000 1.129 144 F HN 0.317 nan 8.300 nan 0.000 0.500 145 F N 1.613 121.595 119.950 0.054 0.000 2.507 145 F HA 0.271 4.789 4.527 -0.014 0.000 0.328 145 F C 0.119 175.843 175.800 -0.126 0.000 1.136 145 F CA -1.091 56.865 58.000 -0.075 0.000 0.930 145 F CB 1.358 40.233 39.000 -0.208 0.000 1.166 145 F HN 0.315 nan 8.300 nan 0.000 0.436 146 N N 3.472 121.952 118.700 -0.366 0.000 3.034 146 N HA 0.364 5.095 4.740 -0.016 0.000 0.265 146 N C -1.535 173.887 175.510 -0.146 0.000 1.166 146 N CA 0.093 52.801 53.050 -0.568 0.000 1.081 146 N CB 0.456 38.188 38.487 -1.259 0.000 1.378 146 N HN 0.487 nan 8.380 nan 0.000 0.520 147 V N 1.166 121.114 119.914 0.056 0.000 3.147 147 V HA 0.269 4.379 4.120 -0.016 0.000 0.299 147 V C -1.356 174.815 176.094 0.128 0.000 1.302 147 V CA -1.063 61.289 62.300 0.086 0.000 1.015 147 V CB 2.096 33.985 31.823 0.111 0.000 1.086 147 V HN 0.391 nan 8.190 nan 0.000 0.437 148 D N 3.044 123.480 120.400 0.060 0.000 2.417 148 D HA 0.028 4.658 4.640 -0.016 0.000 0.250 148 D C 0.848 177.116 176.300 -0.053 0.000 1.166 148 D CA 0.294 54.320 54.000 0.043 0.000 0.881 148 D CB 0.885 41.709 40.800 0.041 0.000 1.164 148 D HN 0.532 nan 8.370 nan 0.000 0.467 149 F N 4.741 124.483 119.950 -0.346 0.000 2.154 149 F HA -0.264 4.254 4.527 -0.016 0.000 0.301 149 F C 2.239 177.736 175.800 -0.504 0.000 1.087 149 F CA 2.030 59.583 58.000 -0.745 0.000 1.274 149 F CB 0.111 38.166 39.000 -1.575 0.000 1.009 149 F HN 0.518 nan 8.300 nan 0.000 0.485 150 K N -0.808 119.457 120.400 -0.224 0.000 2.283 150 K HA -0.147 4.164 4.320 -0.016 0.000 0.202 150 K C 1.112 177.582 176.600 -0.216 0.000 1.048 150 K CA 1.810 58.010 56.287 -0.145 0.000 0.948 150 K CB -0.370 32.207 32.500 0.128 0.000 0.742 150 K HN 0.259 nan 8.250 nan 0.000 0.458 151 D N 1.123 121.407 120.400 -0.193 0.000 2.355 151 D HA 0.111 4.742 4.640 -0.016 0.000 0.206 151 D C 0.450 176.634 176.300 -0.193 0.000 1.010 151 D CA 0.357 54.268 54.000 -0.149 0.000 0.875 151 D CB 0.267 41.021 40.800 -0.076 0.000 0.966 151 D HN 0.352 nan 8.370 nan 0.000 0.512 152 A N 1.124 123.767 122.820 -0.295 0.000 2.483 152 A HA 0.007 4.318 4.320 -0.016 0.000 0.238 152 A C 0.482 177.890 177.584 -0.294 0.000 1.070 152 A CA 0.058 51.926 52.037 -0.282 0.000 0.770 152 A CB 0.317 19.082 19.000 -0.393 0.000 1.008 152 A HN -0.030 nan 8.150 nan 0.000 0.497 153 E N 1.652 121.754 120.200 -0.164 0.000 1.996 153 E HA 0.388 4.729 4.350 -0.016 0.000 0.280 153 E C -1.290 175.283 176.600 -0.046 0.000 1.092 153 E CA -0.177 56.159 56.400 -0.106 0.000 0.862 153 E CB 0.459 30.138 29.700 -0.035 0.000 1.066 153 E HN 0.380 nan 8.360 nan 0.000 0.396 154 V N 6.682 126.524 119.914 -0.119 0.000 2.357 154 V HA 0.249 4.359 4.120 -0.016 0.000 0.284 154 V C -2.112 174.005 176.094 0.038 0.000 1.018 154 V CA -2.008 60.285 62.300 -0.011 0.000 0.841 154 V CB 1.215 32.886 31.823 -0.253 0.000 0.991 154 V HN 0.649 nan 8.190 nan 0.000 0.437 155 P HA 0.089 nan 4.420 nan 0.000 0.261 155 P C -0.078 177.229 177.300 0.011 0.000 1.183 155 P CA 0.202 63.291 63.100 -0.017 0.000 0.761 155 P CB 0.360 31.948 31.700 -0.187 0.000 0.785 156 E N 1.807 122.001 120.200 -0.010 0.000 2.338 156 E HA 0.307 4.647 4.350 -0.016 0.000 0.272 156 E C 1.185 177.769 176.600 -0.026 0.000 1.029 156 E CA 0.178 56.581 56.400 0.005 0.000 0.872 156 E CB 0.205 29.904 29.700 -0.001 0.000 1.015 156 E HN 0.720 nan 8.360 nan 0.000 0.417 157 G N 2.900 111.698 108.800 -0.005 0.000 2.168 157 G HA2 -0.291 3.659 3.960 -0.016 0.000 0.257 157 G HA3 -0.291 3.659 3.960 -0.016 0.000 0.257 157 G C 0.621 175.455 174.900 -0.111 0.000 0.997 157 G CA 0.940 46.013 45.100 -0.045 0.000 0.708 157 G HN 0.645 nan 8.290 nan 0.000 0.520 158 I N -4.385 116.083 120.570 -0.170 0.000 4.181 158 I HA 0.589 4.749 4.170 -0.016 0.000 0.331 158 I C 0.607 176.408 176.117 -0.526 0.000 1.312 158 I CA -0.648 60.426 61.300 -0.376 0.000 1.146 158 I CB 0.207 37.912 38.000 -0.491 0.000 1.074 158 I HN -0.054 nan 8.210 nan 0.000 0.402 159 F N 1.611 121.438 119.950 -0.204 0.000 2.410 159 F HA 0.334 4.851 4.527 -0.017 0.000 0.348 159 F C 1.390 177.100 175.800 -0.150 0.000 1.106 159 F CA 0.007 57.916 58.000 -0.153 0.000 1.163 159 F CB 0.522 39.494 39.000 -0.047 0.000 1.129 159 F HN -0.049 nan 8.300 nan 0.000 0.516 160 H N 1.349 120.510 119.070 0.151 0.000 2.529 160 H HA 0.398 4.944 4.556 -0.016 0.000 0.277 160 H C 0.396 175.794 175.328 0.115 0.000 0.999 160 H CA 0.778 56.885 56.048 0.098 0.000 1.256 160 H CB 0.245 30.042 29.762 0.059 0.000 1.402 160 H HN 0.574 nan 8.280 nan 0.000 0.566 161 A N -0.291 122.683 122.820 0.256 0.000 2.601 161 A HA 0.776 5.087 4.320 -0.016 0.000 0.291 161 A C -1.524 176.134 177.584 0.123 0.000 1.075 161 A CA -0.185 51.951 52.037 0.166 0.000 0.671 161 A CB 0.837 19.922 19.000 0.142 0.000 1.277 161 A HN 0.232 nan 8.150 nan 0.000 0.417 162 A N 0.019 122.857 122.820 0.029 0.000 2.515 162 A HA 0.847 5.157 4.320 -0.016 0.000 0.298 162 A C -1.593 175.922 177.584 -0.115 0.000 1.059 162 A CA -0.371 51.628 52.037 -0.064 0.000 0.698 162 A CB 1.110 20.031 19.000 -0.132 0.000 1.289 162 A HN 1.792 nan 8.150 nan 0.000 0.404 163 F N 1.904 121.685 119.950 -0.281 0.000 2.547 163 F HA 0.623 5.141 4.527 -0.015 0.000 0.316 163 F C -0.966 174.514 175.800 -0.534 0.000 1.121 163 F CA -0.514 57.254 58.000 -0.386 0.000 0.911 163 F CB 2.142 41.011 39.000 -0.219 0.000 1.179 163 F HN 0.385 nan 8.300 nan 0.000 0.443 164 V N 4.662 123.813 119.914 -1.271 0.000 2.384 164 V HA 0.321 4.431 4.120 -0.016 0.000 0.287 164 V C -1.113 174.476 176.094 -0.841 0.000 1.020 164 V CA -0.595 61.015 62.300 -1.150 0.000 0.850 164 V CB 1.452 32.622 31.823 -1.089 0.000 0.987 164 V HN 0.638 nan 8.190 nan 0.000 0.436 165 D N 4.492 124.559 120.400 -0.554 0.000 2.432 165 D HA 0.565 5.196 4.640 -0.016 0.000 0.265 165 D C -0.924 175.234 176.300 -0.238 0.000 1.160 165 D CA 0.064 53.914 54.000 -0.249 0.000 0.911 165 D CB 1.330 42.123 40.800 -0.011 0.000 1.052 165 D HN 0.274 nan 8.370 nan 0.000 0.508 166 V N 3.325 123.100 119.914 -0.231 0.000 3.159 166 V HA 0.386 4.496 4.120 -0.016 0.000 0.308 166 V C 1.555 177.585 176.094 -0.107 0.000 1.190 166 V CA -0.860 61.358 62.300 -0.136 0.000 1.037 166 V CB 2.303 34.039 31.823 -0.144 0.000 1.060 166 V HN 0.294 nan 8.190 nan 0.000 0.437 167 R N 0.447 120.911 120.500 -0.059 0.000 2.081 167 R HA -0.014 4.316 4.340 -0.016 0.000 0.235 167 R C 0.051 176.175 176.300 -0.294 0.000 1.131 167 R CA 1.343 57.395 56.100 -0.079 0.000 0.960 167 R CB 0.175 30.474 30.300 -0.002 0.000 0.856 167 R HN 0.694 nan 8.270 nan 0.000 0.436 168 E N -0.023 119.902 120.200 -0.459 0.000 3.108 168 E HA 0.126 4.466 4.350 -0.016 0.000 0.228 168 E C -2.101 173.839 176.600 -1.100 0.000 1.176 168 E CA -1.415 54.186 56.400 -1.330 0.000 0.881 168 E CB 1.558 30.649 29.700 -1.015 0.000 1.354 168 E HN 0.117 nan 8.360 nan 0.000 0.400 169 P HA -0.159 nan 4.420 nan 0.000 0.222 169 P C 0.925 178.180 177.300 -0.076 0.000 1.147 169 P CA 0.782 63.808 63.100 -0.124 0.000 0.790 169 P CB -0.137 31.568 31.700 0.008 0.000 0.780 170 W N -0.370 120.855 121.300 -0.124 0.000 2.468 170 W HA -0.075 4.576 4.660 -0.015 0.000 0.262 170 W C 1.504 177.919 176.519 -0.174 0.000 1.241 170 W CA 0.532 57.770 57.345 -0.177 0.000 1.232 170 W CB -2.329 26.985 29.460 -0.243 0.000 1.124 170 W HN 0.029 nan 8.180 nan 0.000 0.597 171 H N -1.099 117.811 119.070 -0.265 0.000 2.547 171 H HA 0.053 4.599 4.556 -0.016 0.000 0.266 171 H C 0.225 175.234 175.328 -0.531 0.000 0.988 171 H CA 0.671 56.465 56.048 -0.425 0.000 1.147 171 H CB -0.478 28.849 29.762 -0.725 0.000 1.365 171 H HN 0.414 nan 8.280 nan 0.000 0.589 172 Y N -1.353 119.051 120.300 0.174 0.000 2.563 172 Y HA 0.059 4.600 4.550 -0.015 0.000 0.250 172 Y C 1.588 177.599 175.900 0.186 0.000 1.126 172 Y CA -0.296 57.943 58.100 0.231 0.000 1.231 172 Y CB 0.565 39.246 38.460 0.369 0.000 1.288 172 Y HN -0.039 nan 8.280 nan 0.000 0.537 173 L N 0.978 122.294 121.223 0.155 0.000 2.042 173 L HA -0.210 4.121 4.340 -0.016 0.000 0.210 173 L C 2.418 179.097 176.870 -0.319 0.000 1.076 173 L CA 1.814 56.637 54.840 -0.029 0.000 0.749 173 L CB -0.767 41.124 42.059 -0.280 0.000 0.893 173 L HN 0.348 nan 8.230 nan 0.000 0.432 174 E N -0.469 119.505 120.200 -0.378 0.000 2.051 174 E HA -0.282 4.059 4.350 -0.016 0.000 0.192 174 E C 2.271 178.925 176.600 0.089 0.000 0.991 174 E CA 1.425 57.713 56.400 -0.187 0.000 0.799 174 E CB 0.035 29.735 29.700 -0.001 0.000 0.748 174 E HN 0.379 nan 8.360 nan 0.000 0.449 175 K N 0.007 120.494 120.400 0.145 0.000 2.057 175 K HA -0.096 4.214 4.320 -0.016 0.000 0.206 175 K C 2.071 178.849 176.600 0.296 0.000 1.050 175 K CA 1.074 57.465 56.287 0.172 0.000 0.935 175 K CB 0.086 32.648 32.500 0.103 0.000 0.715 175 K HN 0.015 nan 8.250 nan 0.000 0.439 176 V N 1.378 121.542 119.914 0.418 0.000 2.287 176 V HA -0.304 3.806 4.120 -0.016 0.000 0.248 176 V C 2.456 178.787 176.094 0.395 0.000 1.053 176 V CA 2.187 64.727 62.300 0.399 0.000 1.027 176 V CB -0.788 31.243 31.823 0.347 0.000 0.646 176 V HN 0.540 nan 8.190 nan 0.000 0.447 177 H N 0.741 119.993 119.070 0.303 0.000 2.319 177 H HA -0.197 4.350 4.556 -0.016 0.000 0.297 177 H C 2.394 177.816 175.328 0.157 0.000 1.097 177 H CA 2.199 58.363 56.048 0.192 0.000 1.285 177 H CB 0.087 29.860 29.762 0.018 0.000 1.368 177 H HN 0.376 nan 8.280 nan 0.000 0.495 178 K N 0.077 120.595 120.400 0.198 0.000 2.148 178 K HA -0.045 4.265 4.320 -0.016 0.000 0.204 178 K C 2.269 178.918 176.600 0.081 0.000 1.050 178 K CA 1.117 57.469 56.287 0.108 0.000 0.942 178 K CB 0.152 32.723 32.500 0.118 0.000 0.724 178 K HN 0.195 nan 8.250 nan 0.000 0.446 179 S N 0.842 116.626 115.700 0.140 0.000 2.481 179 S HA 0.027 4.487 4.470 -0.016 0.000 0.231 179 S C 0.801 175.543 174.600 0.236 0.000 0.996 179 S CA 0.483 58.803 58.200 0.200 0.000 0.942 179 S CB 0.009 63.339 63.200 0.216 0.000 0.768 179 S HN 0.135 nan 8.310 nan 0.000 0.520 180 L N 1.296 122.604 121.223 0.142 0.000 2.360 180 L HA 0.423 4.753 4.340 -0.016 0.000 0.271 180 L C 0.258 177.134 176.870 0.012 0.000 1.057 180 L CA -0.591 54.320 54.840 0.117 0.000 0.803 180 L CB 0.872 43.019 42.059 0.146 0.000 1.207 180 L HN 0.117 nan 8.230 nan 0.000 0.445 181 M N 0.977 120.566 119.600 -0.018 0.000 2.207 181 M HA 0.099 4.569 4.480 -0.016 0.000 0.311 181 M C 0.110 176.399 176.300 -0.018 0.000 1.127 181 M CA -0.392 54.874 55.300 -0.057 0.000 1.181 181 M CB 0.305 32.835 32.600 -0.117 0.000 1.409 181 M HN 0.396 nan 8.290 nan 0.000 0.461 182 E N 1.035 121.224 120.200 -0.018 0.000 2.414 182 E HA 0.120 4.460 4.350 -0.016 0.000 0.263 182 E C 0.999 177.623 176.600 0.041 0.000 1.000 182 E CA 0.796 57.197 56.400 0.003 0.000 0.914 182 E CB 0.082 29.784 29.700 0.004 0.000 0.948 182 E HN 0.896 nan 8.360 nan 0.000 0.444 183 G N 1.815 110.655 108.800 0.067 0.000 2.175 183 G HA2 -0.320 3.630 3.960 -0.016 0.000 0.265 183 G HA3 -0.320 3.630 3.960 -0.016 0.000 0.265 183 G C 0.538 175.513 174.900 0.126 0.000 0.979 183 G CA 0.379 45.538 45.100 0.099 0.000 0.663 183 G HN 0.814 nan 8.290 nan 0.000 0.533 184 A N 0.570 123.470 122.820 0.132 0.000 2.477 184 A HA 0.626 4.937 4.320 -0.016 0.000 0.246 184 A C -1.418 176.272 177.584 0.176 0.000 1.078 184 A CA -0.640 51.485 52.037 0.146 0.000 0.770 184 A CB 0.359 19.441 19.000 0.136 0.000 1.011 184 A HN 0.204 nan 8.150 nan 0.000 0.494 185 P HA 0.301 nan 4.420 nan 0.000 0.271 185 P C -0.565 176.772 177.300 0.063 0.000 1.216 185 P CA 0.014 63.187 63.100 0.122 0.000 0.776 185 P CB 0.812 32.572 31.700 0.099 0.000 0.881 186 V N 0.207 120.101 119.914 -0.034 0.000 2.914 186 V HA 0.989 5.100 4.120 -0.016 0.000 0.314 186 V C 0.064 176.037 176.094 -0.202 0.000 1.084 186 V CA -0.915 61.210 62.300 -0.292 0.000 0.963 186 V CB 1.926 33.257 31.823 -0.820 0.000 1.025 186 V HN 0.654 nan 8.190 nan 0.000 0.432 187 G N 0.942 109.463 108.800 -0.466 0.000 2.571 187 G HA2 0.785 4.736 3.960 -0.016 0.000 0.304 187 G HA3 0.785 4.736 3.960 -0.016 0.000 0.304 187 G C -1.854 172.099 174.900 -1.577 0.000 1.314 187 G CA -0.617 44.130 45.100 -0.590 0.000 0.975 187 G HN 0.538 nan 8.290 nan 0.000 0.485 188 F N 0.004 119.343 119.950 -1.019 0.000 2.540 188 F HA 0.539 5.056 4.527 -0.015 0.000 0.317 188 F C -0.169 175.253 175.800 -0.631 0.000 1.104 188 F CA -0.837 56.597 58.000 -0.944 0.000 0.913 188 F CB 2.690 41.390 39.000 -0.501 0.000 1.170 188 F HN 0.365 nan 8.300 nan 0.000 0.450 189 L N 4.703 125.748 121.223 -0.297 0.000 2.280 189 L HA 0.659 4.989 4.340 -0.016 0.000 0.287 189 L C -1.506 175.389 176.870 0.040 0.000 1.023 189 L CA -0.181 54.687 54.840 0.048 0.000 0.819 189 L CB 0.536 42.731 42.059 0.227 0.000 1.212 189 L HN 0.566 nan 8.230 nan 0.000 0.420 190 L N 7.692 128.977 121.223 0.104 0.000 2.406 190 L HA 0.449 4.779 4.340 -0.016 0.000 0.270 190 L C -1.675 175.347 176.870 0.253 0.000 0.982 190 L CA -1.348 53.583 54.840 0.150 0.000 0.843 190 L CB 2.013 44.161 42.059 0.148 0.000 1.225 190 L HN 0.439 nan 8.230 nan 0.000 0.412 191 P HA -0.052 nan 4.420 nan 0.000 0.223 191 P C 0.567 178.134 177.300 0.445 0.000 1.151 191 P CA 0.888 64.151 63.100 0.270 0.000 0.787 191 P CB 0.369 32.172 31.700 0.173 0.000 0.788 192 T N -0.625 114.148 114.554 0.365 0.000 2.855 192 T HA 0.513 4.854 4.350 -0.016 0.000 0.281 192 T C 1.267 176.112 174.700 0.242 0.000 1.007 192 T CA -0.151 62.128 62.100 0.298 0.000 1.009 192 T CB 1.730 70.704 68.868 0.176 0.000 0.983 192 T HN -0.166 nan 8.240 nan 0.000 0.455 193 A N 3.395 126.295 122.820 0.133 0.000 1.972 193 A HA -0.102 4.209 4.320 -0.016 0.000 0.219 193 A C 1.951 179.464 177.584 -0.118 0.000 1.169 193 A CA 1.778 53.705 52.037 -0.182 0.000 0.635 193 A CB -0.687 18.218 19.000 -0.158 0.000 0.810 193 A HN 0.851 nan 8.150 nan 0.000 0.446 194 N N 0.156 118.838 118.700 -0.029 0.000 2.104 194 N HA -0.189 4.541 4.740 -0.016 0.000 0.190 194 N C 1.836 177.322 175.510 -0.040 0.000 1.024 194 N CA 1.786 54.814 53.050 -0.037 0.000 0.853 194 N CB -0.396 38.093 38.487 0.004 0.000 1.008 194 N HN 0.667 nan 8.380 nan 0.000 0.424 195 Q N 0.078 119.918 119.800 0.066 0.000 2.084 195 Q HA -0.069 4.261 4.340 -0.016 0.000 0.202 195 Q C 1.975 178.023 176.000 0.080 0.000 0.978 195 Q CA 1.163 57.084 55.803 0.195 0.000 0.844 195 Q CB -0.057 28.843 28.738 0.271 0.000 0.898 195 Q HN 0.217 nan 8.270 nan 0.000 0.426 196 V N 0.907 120.803 119.914 -0.031 0.000 2.261 196 V HA -0.277 3.834 4.120 -0.016 0.000 0.246 196 V C 2.143 178.145 176.094 -0.153 0.000 1.047 196 V CA 1.700 63.931 62.300 -0.114 0.000 1.015 196 V CB -0.536 31.145 31.823 -0.237 0.000 0.642 196 V HN 0.345 nan 8.190 nan 0.000 0.446 197 I N -0.326 120.139 120.570 -0.174 0.000 2.145 197 I HA -0.288 3.873 4.170 -0.016 0.000 0.244 197 I C 2.712 178.690 176.117 -0.230 0.000 1.075 197 I CA 1.667 62.861 61.300 -0.177 0.000 1.332 197 I CB -0.493 37.412 38.000 -0.160 0.000 1.033 197 I HN 0.215 nan 8.210 nan 0.000 0.410 198 K N 0.701 120.905 120.400 -0.326 0.000 2.057 198 K HA -0.184 4.126 4.320 -0.016 0.000 0.207 198 K C 2.132 178.406 176.600 -0.543 0.000 1.049 198 K CA 1.557 57.484 56.287 -0.600 0.000 0.931 198 K CB -0.507 31.337 32.500 -1.093 0.000 0.714 198 K HN 0.173 nan 8.250 nan 0.000 0.440 199 L N 1.235 122.292 121.223 -0.277 0.000 2.056 199 L HA -0.085 4.245 4.340 -0.016 0.000 0.207 199 L C 2.143 178.927 176.870 -0.143 0.000 1.078 199 L CA 1.331 56.105 54.840 -0.110 0.000 0.749 199 L CB -0.372 41.621 42.059 -0.110 0.000 0.901 199 L HN 0.105 nan 8.230 nan 0.000 0.433 200 L N -0.830 120.306 121.223 -0.145 0.000 2.131 200 L HA -0.197 4.133 4.340 -0.016 0.000 0.210 200 L C 2.397 179.215 176.870 -0.086 0.000 1.092 200 L CA 1.163 55.945 54.840 -0.097 0.000 0.759 200 L CB -0.493 41.512 42.059 -0.090 0.000 0.903 200 L HN 0.345 nan 8.230 nan 0.000 0.435 201 E N -0.528 119.592 120.200 -0.134 0.000 2.204 201 E HA -0.136 4.205 4.350 -0.016 0.000 0.194 201 E C 1.991 178.538 176.600 -0.088 0.000 0.989 201 E CA 1.328 57.652 56.400 -0.127 0.000 0.824 201 E CB 0.170 29.758 29.700 -0.187 0.000 0.756 201 E HN 0.384 nan 8.360 nan 0.000 0.477 202 S N -0.151 115.506 115.700 -0.072 0.000 2.497 202 S HA 0.143 4.603 4.470 -0.016 0.000 0.218 202 S C 1.702 176.387 174.600 0.143 0.000 1.023 202 S CA -0.251 57.962 58.200 0.022 0.000 0.913 202 S CB 0.387 63.604 63.200 0.028 0.000 0.800 202 S HN 0.177 nan 8.310 nan 0.000 0.505 203 I N 2.742 123.383 120.570 0.118 0.000 2.928 203 I HA -0.101 4.059 4.170 -0.016 0.000 0.266 203 I C 2.383 178.629 176.117 0.215 0.000 1.234 203 I CA 0.701 62.145 61.300 0.241 0.000 1.483 203 I CB -0.062 38.033 38.000 0.157 0.000 1.097 203 I HN 0.379 nan 8.210 nan 0.000 0.455 204 E N 0.097 120.344 120.200 0.079 0.000 2.209 204 E HA -0.261 4.080 4.350 -0.016 0.000 0.196 204 E C 1.313 177.857 176.600 -0.094 0.000 0.993 204 E CA 1.290 57.695 56.400 0.008 0.000 0.819 204 E CB -0.384 29.304 29.700 -0.020 0.000 0.745 204 E HN 0.439 nan 8.360 nan 0.000 0.477 205 N N -0.378 118.173 118.700 -0.248 0.000 2.409 205 N HA -0.056 4.675 4.740 -0.016 0.000 0.179 205 N C 0.671 175.728 175.510 -0.756 0.000 1.032 205 N CA 1.014 53.718 53.050 -0.577 0.000 0.898 205 N CB -0.021 37.928 38.487 -0.897 0.000 0.971 205 N HN 0.444 nan 8.380 nan 0.000 0.441 206 Y N -1.716 118.415 120.300 -0.282 0.000 2.607 206 Y HA 0.338 4.879 4.550 -0.016 0.000 0.276 206 Y C -0.001 175.509 175.900 -0.651 0.000 1.117 206 Y CA -0.246 57.461 58.100 -0.655 0.000 1.273 206 Y CB 0.476 38.461 38.460 -0.792 0.000 1.282 206 Y HN -0.209 nan 8.280 nan 0.000 0.514 207 F N -0.164 119.958 119.950 0.286 0.000 2.556 207 F HA 0.675 5.193 4.527 -0.016 0.000 0.314 207 F C 0.504 176.404 175.800 0.166 0.000 1.106 207 F CA -1.177 56.976 58.000 0.255 0.000 0.911 207 F CB 1.747 40.928 39.000 0.300 0.000 1.190 207 F HN -0.090 nan 8.300 nan 0.000 0.448 208 G N 0.238 109.228 108.800 0.318 0.000 3.075 208 G HA2 0.330 4.280 3.960 -0.016 0.000 0.253 208 G HA3 0.330 4.280 3.960 -0.016 0.000 0.253 208 G C -0.337 174.687 174.900 0.207 0.000 1.353 208 G CA -1.026 44.198 45.100 0.205 0.000 1.051 208 G HN 0.672 nan 8.290 nan 0.000 0.553 209 N N -1.110 117.681 118.700 0.151 0.000 2.714 209 N HA -0.150 4.581 4.740 -0.016 0.000 0.252 209 N C -0.036 175.573 175.510 0.164 0.000 1.014 209 N CA 0.289 53.423 53.050 0.140 0.000 0.735 209 N CB -1.303 37.264 38.487 0.134 0.000 0.924 209 N HN 0.460 nan 8.380 nan 0.000 0.540 210 L N 0.145 121.463 121.223 0.158 0.000 2.439 210 L HA 0.286 4.616 4.340 -0.016 0.000 0.269 210 L C 0.766 177.736 176.870 0.167 0.000 1.179 210 L CA 0.234 55.177 54.840 0.170 0.000 0.828 210 L CB 0.619 42.758 42.059 0.135 0.000 1.106 210 L HN 0.231 nan 8.230 nan 0.000 0.467 211 E N 1.770 122.099 120.200 0.214 0.000 2.321 211 E HA 0.526 4.866 4.350 -0.016 0.000 0.278 211 E C -1.599 175.150 176.600 0.249 0.000 0.902 211 E CA -0.635 55.906 56.400 0.235 0.000 0.758 211 E CB 3.010 32.890 29.700 0.299 0.000 1.213 211 E HN 0.179 nan 8.360 nan 0.000 0.426 212 V N 2.671 122.703 119.914 0.198 0.000 2.531 212 V HA 0.521 4.632 4.120 -0.016 0.000 0.301 212 V C -0.815 175.406 176.094 0.212 0.000 1.034 212 V CA -0.765 61.646 62.300 0.185 0.000 0.865 212 V CB 1.854 33.739 31.823 0.103 0.000 0.995 212 V HN 0.450 nan 8.190 nan 0.000 0.424 213 V N 5.086 125.152 119.914 0.254 0.000 2.925 213 V HA 0.716 4.826 4.120 -0.016 0.000 0.311 213 V C -0.922 175.284 176.094 0.187 0.000 1.104 213 V CA -0.362 62.063 62.300 0.209 0.000 0.954 213 V CB 2.365 34.311 31.823 0.206 0.000 1.022 213 V HN 1.066 nan 8.190 nan 0.000 0.427 214 E N 5.883 126.156 120.200 0.122 0.000 2.212 214 E HA 0.662 5.002 4.350 -0.016 0.000 0.268 214 E C -1.390 175.206 176.600 -0.006 0.000 0.902 214 E CA -0.890 55.541 56.400 0.053 0.000 0.779 214 E CB 2.550 32.276 29.700 0.043 0.000 1.172 214 E HN 0.599 nan 8.360 nan 0.000 0.409 215 I N 3.049 123.591 120.570 -0.047 0.000 2.378 215 I HA 0.264 4.425 4.170 -0.016 0.000 0.291 215 I C -0.721 175.366 176.117 -0.051 0.000 0.992 215 I CA -1.107 60.155 61.300 -0.063 0.000 1.154 215 I CB 1.287 39.228 38.000 -0.097 0.000 1.315 215 I HN 0.413 nan 8.210 nan 0.000 0.448 216 L N 6.288 127.518 121.223 0.011 0.000 2.333 216 L HA 0.460 4.791 4.340 -0.016 0.000 0.280 216 L C -0.608 176.362 176.870 0.166 0.000 1.004 216 L CA -0.607 54.253 54.840 0.032 0.000 0.820 216 L CB 1.281 43.347 42.059 0.011 0.000 1.247 216 L HN 0.505 nan 8.230 nan 0.000 0.416 217 H N 3.233 122.248 119.070 -0.092 0.000 2.459 217 H HA 0.514 5.060 4.556 -0.016 0.000 0.332 217 H C -0.302 174.954 175.328 -0.120 0.000 1.094 217 H CA -0.306 55.665 56.048 -0.129 0.000 1.224 217 H CB 1.770 31.447 29.762 -0.143 0.000 1.449 217 H HN 0.333 nan 8.280 nan 0.000 0.484 218 R N 3.085 123.544 120.500 -0.068 0.000 2.476 218 R HA 0.273 4.604 4.340 -0.016 0.000 0.305 218 R C -0.961 175.285 176.300 -0.090 0.000 0.965 218 R CA -0.633 55.435 56.100 -0.053 0.000 0.867 218 R CB 0.723 31.002 30.300 -0.035 0.000 1.176 218 R HN 0.724 nan 8.270 nan 0.000 0.447 219 H N 2.657 121.744 119.070 0.029 0.000 2.488 219 H HA 0.261 4.808 4.556 -0.016 0.000 0.347 219 H C -0.784 174.558 175.328 0.022 0.000 1.174 219 H CA 0.057 56.162 56.048 0.096 0.000 1.307 219 H CB 1.233 31.017 29.762 0.037 0.000 1.517 219 H HN 0.452 nan 8.280 nan 0.000 0.554 220 Y N 0.325 120.668 120.300 0.072 0.000 2.524 220 Y HA 0.148 4.688 4.550 -0.016 0.000 0.344 220 Y C 0.384 176.300 175.900 0.027 0.000 1.012 220 Y CA -1.072 57.002 58.100 -0.043 0.000 1.068 220 Y CB 1.128 39.528 38.460 -0.100 0.000 1.249 220 Y HN 0.295 nan 8.280 nan 0.000 0.468 221 K N 0.909 121.359 120.400 0.083 0.000 2.448 221 K HA 0.081 4.392 4.320 -0.016 0.000 0.278 221 K C 0.628 177.375 176.600 0.245 0.000 1.009 221 K CA 0.197 56.548 56.287 0.107 0.000 0.995 221 K CB 0.248 32.774 32.500 0.043 0.000 0.917 221 K HN 0.820 nan 8.250 nan 0.000 0.481 222 T N -0.730 113.930 114.554 0.177 0.000 3.287 222 T HA 0.183 4.523 4.350 -0.016 0.000 0.253 222 T C 0.672 175.446 174.700 0.123 0.000 0.975 222 T CA -0.502 61.703 62.100 0.174 0.000 0.912 222 T CB -0.202 68.732 68.868 0.110 0.000 1.071 222 T HN 0.407 nan 8.240 nan 0.000 0.578 223 I N 1.666 122.321 120.570 0.141 0.000 2.321 223 I HA 0.380 4.541 4.170 -0.016 0.000 0.291 223 I C 1.224 177.415 176.117 0.123 0.000 0.998 223 I CA -0.201 61.156 61.300 0.096 0.000 1.227 223 I CB 1.613 39.650 38.000 0.061 0.000 1.368 223 I HN 0.275 nan 8.210 nan 0.000 0.466 224 S N 5.436 121.175 115.700 0.066 0.000 2.365 224 S HA -0.197 4.263 4.470 -0.016 0.000 0.225 224 S C 1.287 175.928 174.600 0.068 0.000 1.039 224 S CA 2.186 60.408 58.200 0.038 0.000 1.033 224 S CB 0.072 63.271 63.200 -0.003 0.000 0.887 224 S HN 0.804 nan 8.310 nan 0.000 0.447 225 E N 0.296 120.532 120.200 0.061 0.000 2.358 225 E HA 0.120 4.460 4.350 -0.016 0.000 0.195 225 E C 0.878 177.525 176.600 0.078 0.000 1.010 225 E CA 0.512 56.946 56.400 0.057 0.000 0.856 225 E CB 0.123 29.844 29.700 0.034 0.000 0.795 225 E HN 0.395 nan 8.360 nan 0.000 0.504 226 R N 0.351 120.913 120.500 0.104 0.000 2.782 226 R HA 0.191 4.521 4.340 -0.016 0.000 0.293 226 R C -0.966 175.423 176.300 0.149 0.000 1.333 226 R CA -0.434 55.725 56.100 0.097 0.000 1.479 226 R CB 0.177 30.508 30.300 0.051 0.000 1.306 226 R HN 0.007 nan 8.270 nan 0.000 0.654 227 F N 3.263 123.240 119.950 0.044 0.000 2.472 227 F HA 0.259 4.777 4.527 -0.016 0.000 0.364 227 F C 0.388 176.258 175.800 0.117 0.000 1.090 227 F CA -0.176 57.874 58.000 0.083 0.000 1.188 227 F CB 0.307 39.348 39.000 0.069 0.000 1.105 227 F HN 0.250 nan 8.300 nan 0.000 0.536 228 R N 4.971 125.192 120.500 -0.465 0.000 2.728 228 R HA 0.553 4.883 4.340 -0.016 0.000 0.274 228 R C -3.390 172.544 176.300 -0.609 0.000 1.032 228 R CA -2.072 53.767 56.100 -0.436 0.000 0.866 228 R CB 0.699 30.868 30.300 -0.218 0.000 1.263 228 R HN 0.240 nan 8.270 nan 0.000 0.475 229 P HA 0.033 nan 4.420 nan 0.000 0.269 229 P C -0.607 176.414 177.300 -0.466 0.000 1.209 229 P CA -0.098 62.377 63.100 -1.041 0.000 0.776 229 P CB 0.488 31.653 31.700 -0.891 0.000 0.876 230 E N 1.882 121.883 120.200 -0.332 0.000 2.442 230 E HA -0.071 4.269 4.350 -0.016 0.000 0.260 230 E C 0.727 177.232 176.600 -0.157 0.000 1.148 230 E CA 0.414 56.712 56.400 -0.171 0.000 0.976 230 E CB 0.260 29.903 29.700 -0.094 0.000 0.967 230 E HN 0.440 nan 8.360 nan 0.000 0.454 231 D N 0.568 120.903 120.400 -0.108 0.000 2.144 231 D HA -0.097 4.533 4.640 -0.016 0.000 0.200 231 D C 0.387 176.638 176.300 -0.081 0.000 0.978 231 D CA 1.423 55.370 54.000 -0.090 0.000 0.833 231 D CB 0.334 41.095 40.800 -0.065 0.000 0.961 231 D HN 0.315 nan 8.370 nan 0.000 0.470 232 Q N -0.524 119.233 119.800 -0.073 0.000 2.458 232 Q HA 0.627 4.958 4.340 -0.016 0.000 0.282 232 Q C -0.268 175.699 176.000 -0.056 0.000 1.106 232 Q CA -0.619 55.147 55.803 -0.061 0.000 0.814 232 Q CB 3.121 31.828 28.738 -0.052 0.000 1.425 232 Q HN 0.078 nan 8.270 nan 0.000 0.437 233 M N -2.067 117.503 119.600 -0.050 0.000 2.569 233 M HA 0.510 4.981 4.480 -0.016 0.000 0.279 233 M C -1.085 175.183 176.300 -0.053 0.000 1.253 233 M CA -1.119 54.160 55.300 -0.035 0.000 0.867 233 M CB 1.482 34.066 32.600 -0.027 0.000 1.727 233 M HN 0.208 nan 8.290 nan 0.000 0.467 234 V N 2.566 122.437 119.914 -0.071 0.000 2.540 234 V HA 0.189 4.300 4.120 -0.016 0.000 0.297 234 V C 1.175 177.221 176.094 -0.080 0.000 1.024 234 V CA 0.973 63.205 62.300 -0.114 0.000 1.105 234 V CB 0.530 32.229 31.823 -0.207 0.000 0.938 234 V HN 1.044 nan 8.190 nan 0.000 0.482 235 A N 4.172 126.958 122.820 -0.056 0.000 1.997 235 A HA 0.160 4.470 4.320 -0.016 0.000 0.212 235 A C 0.808 178.404 177.584 0.020 0.000 1.178 235 A CA 0.845 52.870 52.037 -0.021 0.000 0.698 235 A CB -0.032 18.961 19.000 -0.012 0.000 0.842 235 A HN 0.973 nan 8.150 nan 0.000 0.458 236 H N -2.045 116.946 119.070 -0.131 0.000 3.087 236 H HA 0.404 4.951 4.556 -0.015 0.000 0.348 236 H C 0.487 175.727 175.328 -0.147 0.000 1.092 236 H CA 0.193 56.146 56.048 -0.158 0.000 1.285 236 H CB 1.239 30.902 29.762 -0.165 0.000 1.875 236 H HN 0.060 nan 8.280 nan 0.000 0.512 237 T N 1.702 115.858 114.554 -0.664 0.000 3.151 237 T HA 0.732 5.073 4.350 -0.016 0.000 0.239 237 T C 0.536 174.812 174.700 -0.706 0.000 0.979 237 T CA 0.385 62.195 62.100 -0.483 0.000 1.194 237 T CB 0.177 68.917 68.868 -0.213 0.000 0.982 237 T HN 0.820 nan 8.240 nan 0.000 0.428 238 A N -0.179 122.178 122.820 -0.772 0.000 2.597 238 A HA 0.614 4.925 4.320 -0.016 0.000 0.292 238 A C -1.941 175.491 177.584 -0.254 0.000 1.057 238 A CA -1.147 50.621 52.037 -0.448 0.000 0.674 238 A CB 0.157 19.097 19.000 -0.100 0.000 1.278 238 A HN 0.352 nan 8.150 nan 0.000 0.416 239 Y N 0.672 121.040 120.300 0.113 0.000 2.425 239 Y HA 0.467 5.008 4.550 -0.016 0.000 0.331 239 Y C 0.387 176.316 175.900 0.048 0.000 1.157 239 Y CA 0.318 58.480 58.100 0.104 0.000 1.372 239 Y CB 0.652 39.178 38.460 0.110 0.000 1.253 239 Y HN 0.451 nan 8.280 nan 0.000 0.536 240 L N 4.544 125.880 121.223 0.188 0.000 2.287 240 L HA 0.529 4.859 4.340 -0.016 0.000 0.287 240 L C -0.910 175.914 176.870 -0.077 0.000 1.022 240 L CA -0.959 53.902 54.840 0.035 0.000 0.814 240 L CB 1.099 43.240 42.059 0.137 0.000 1.217 240 L HN 0.337 nan 8.230 nan 0.000 0.420 241 V N 3.714 123.487 119.914 -0.236 0.000 2.417 241 V HA 0.478 4.589 4.120 -0.016 0.000 0.291 241 V C -0.438 175.467 176.094 -0.315 0.000 1.024 241 V CA -0.351 61.868 62.300 -0.135 0.000 0.861 241 V CB 1.398 33.206 31.823 -0.024 0.000 0.985 241 V HN 0.403 nan 8.190 nan 0.000 0.436 242 F N 2.280 122.347 119.950 0.195 0.000 2.532 242 F HA 0.895 5.412 4.527 -0.016 0.000 0.321 242 F C 0.717 176.602 175.800 0.140 0.000 1.089 242 F CA -0.360 57.731 58.000 0.152 0.000 0.926 242 F CB 2.537 41.625 39.000 0.146 0.000 1.168 242 F HN 0.674 nan 8.300 nan 0.000 0.459 243 G N 1.445 110.424 108.800 0.298 0.000 2.749 243 G HA2 0.745 4.695 3.960 -0.016 0.000 0.300 243 G HA3 0.745 4.695 3.960 -0.016 0.000 0.300 243 G C -1.810 173.240 174.900 0.250 0.000 1.352 243 G CA -0.999 44.260 45.100 0.265 0.000 0.789 243 G HN 0.351 nan 8.290 nan 0.000 0.509 244 R N 0.338 121.036 120.500 0.330 0.000 2.628 244 R HA 0.367 4.697 4.340 -0.016 0.000 0.288 244 R C -0.565 176.020 176.300 0.475 0.000 0.980 244 R CA -0.966 55.330 56.100 0.326 0.000 0.891 244 R CB 2.302 32.730 30.300 0.213 0.000 1.188 244 R HN 0.660 nan 8.270 nan 0.000 0.450 245 K N 3.115 123.798 120.400 0.471 0.000 2.472 245 K HA 0.070 4.381 4.320 -0.016 0.000 0.280 245 K C -0.414 176.307 176.600 0.203 0.000 1.028 245 K CA 0.114 56.622 56.287 0.368 0.000 1.045 245 K CB 0.403 33.016 32.500 0.188 0.000 0.902 245 K HN 0.453 nan 8.250 nan 0.000 0.478 246 L N 5.203 126.534 121.223 0.179 0.000 2.326 246 L HA 0.126 4.457 4.340 -0.016 0.000 0.278 246 L C 1.667 178.634 176.870 0.161 0.000 1.092 246 L CA -0.197 54.725 54.840 0.136 0.000 0.810 246 L CB 1.306 43.408 42.059 0.072 0.000 1.153 246 L HN 0.803 nan 8.230 nan 0.000 0.439 247 K N 1.826 122.280 120.400 0.091 0.000 2.015 247 K HA -0.165 4.146 4.320 -0.016 0.000 0.216 247 K C 0.653 177.312 176.600 0.099 0.000 1.052 247 K CA 1.608 57.938 56.287 0.071 0.000 0.937 247 K CB -0.085 32.440 32.500 0.042 0.000 0.719 247 K HN 0.997 nan 8.250 nan 0.000 0.446 248 T N 0.000 114.590 114.554 0.061 0.000 3.816 248 T HA 0.000 4.340 4.350 -0.016 0.000 0.228 248 T CA 0.000 62.115 62.100 0.026 0.000 1.349 248 T CB 0.000 68.876 68.868 0.013 0.000 0.612 248 T HN 0.000 nan 8.240 nan 0.000 0.658