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 3nzg_1_D DATA FIRST_RESID 2 DATA SEQUENCE SLALNPAVAP IKSIEFIPVN YQXXXXSQNT VVVKVTDENG VYGLGEADGS DATA SEQUENCE PDAILAYANI ETEHKWLTNI TEKAIGRLPI EINAIWDAXY DATQWQGXRG DATA SEQUENCE LGXFALSGID XALYDLAGKQ LGVPAYQLLG GTNKDKVHPY LTLYPAIPXD DATA SEQUENCE ASLDVAIKGY APLLEKAKAH NIRAVKVCVP IKADWSTKEV AYYLRELRGI DATA SEQUENCE LGHDTDXXVD YLYRFTDWYE VARLLNSIED LELYFAEATL QHDDLSGHAK DATA SEQUENCE LVENTRSRIC GAEXSTTRFE AEEWITKGKV HLLQSDYNRC GGLTELRRIT DATA SEQUENCE EXATANNVQV XPHNWKTGIT SAAAIHYQFA VGNAPYFEYV HPEFCDGELR DATA SEQUENCE KYLVTPEAEL VDGGFAKPTA PGLGIDLNQE FLASL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.599 174.600 -0.001 0.000 1.055 2 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 2 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 3 L N 0.244 121.466 121.223 -0.002 0.000 2.041 3 L HA -0.034 4.306 4.340 0.000 0.000 0.469 3 L C 0.328 177.196 176.870 -0.003 0.000 1.003 3 L CA 0.049 54.887 54.840 -0.003 0.000 1.241 3 L CB -0.866 41.191 42.059 -0.003 0.000 1.215 3 L HN 0.948 nan 8.230 nan 0.000 0.624 4 A N 5.395 128.213 122.820 -0.004 0.000 2.302 4 A HA 0.800 5.120 4.320 0.000 0.000 0.285 4 A C 0.084 177.665 177.584 -0.005 0.000 1.105 4 A CA -0.544 51.491 52.037 -0.004 0.000 0.816 4 A CB 0.771 19.768 19.000 -0.004 0.000 1.067 4 A HN 0.565 nan 8.150 nan 0.000 0.489 5 L N 1.127 122.347 121.223 -0.005 0.000 2.475 5 L HA 0.167 4.507 4.340 0.000 0.000 0.253 5 L C 1.025 177.890 176.870 -0.008 0.000 1.198 5 L CA -0.806 54.030 54.840 -0.006 0.000 0.814 5 L CB 0.170 42.225 42.059 -0.006 0.000 1.134 5 L HN 0.756 nan 8.230 nan 0.000 0.478 6 N N 1.241 119.935 118.700 -0.011 0.000 2.447 6 N HA 0.017 4.757 4.740 0.000 0.000 0.263 6 N C -1.857 173.645 175.510 -0.013 0.000 1.226 6 N CA -0.857 52.185 53.050 -0.013 0.000 0.906 6 N CB 1.392 39.870 38.487 -0.016 0.000 1.060 6 N HN 0.301 nan 8.380 nan 0.000 0.468 7 P HA 0.096 nan 4.420 nan 0.000 0.224 7 P C 0.616 177.907 177.300 -0.015 0.000 1.157 7 P CA 0.524 63.616 63.100 -0.012 0.000 0.799 7 P CB 0.246 31.939 31.700 -0.012 0.000 0.809 8 A N -0.346 122.462 122.820 -0.019 0.000 2.119 8 A HA -0.015 4.305 4.320 0.000 0.000 0.217 8 A C 1.140 178.711 177.584 -0.022 0.000 1.153 8 A CA 0.611 52.634 52.037 -0.023 0.000 0.692 8 A CB -1.099 17.884 19.000 -0.028 0.000 0.799 8 A HN 0.057 nan 8.150 nan 0.000 0.458 9 V N 1.452 121.355 119.914 -0.019 0.000 2.242 9 V HA 0.404 4.524 4.120 0.000 0.000 0.242 9 V C 0.627 176.713 176.094 -0.013 0.000 1.240 9 V CA 0.072 62.361 62.300 -0.018 0.000 1.211 9 V CB -0.937 30.875 31.823 -0.017 0.000 1.338 9 V HN 0.506 nan 8.190 nan 0.000 0.499 10 A N 6.805 129.618 122.820 -0.012 0.000 2.320 10 A HA 0.888 5.208 4.320 0.000 0.000 0.334 10 A C -2.619 174.963 177.584 -0.002 0.000 1.147 10 A CA -2.110 49.923 52.037 -0.006 0.000 0.820 10 A CB 1.028 20.025 19.000 -0.006 0.000 1.218 10 A HN 0.520 nan 8.150 nan 0.000 0.482 11 P HA 0.117 nan 4.420 nan 0.000 0.268 11 P C -0.570 176.736 177.300 0.010 0.000 1.208 11 P CA 0.290 63.394 63.100 0.006 0.000 0.777 11 P CB 0.284 31.988 31.700 0.007 0.000 0.875 12 I N 2.544 123.122 120.570 0.013 0.000 2.529 12 I HA 0.048 4.218 4.170 0.000 0.000 0.284 12 I C 1.671 177.800 176.117 0.021 0.000 1.082 12 I CA 0.394 61.706 61.300 0.020 0.000 1.406 12 I CB 0.638 38.652 38.000 0.023 0.000 1.405 12 I HN 0.472 nan 8.210 nan 0.000 0.548 13 K N 3.739 124.154 120.400 0.026 0.000 2.313 13 K HA 0.110 4.430 4.320 0.000 0.000 0.197 13 K C 0.242 176.858 176.600 0.027 0.000 1.061 13 K CA 0.397 56.699 56.287 0.024 0.000 0.980 13 K CB 0.511 33.026 32.500 0.024 0.000 0.888 13 K HN 0.774 nan 8.250 nan 0.000 0.502 14 S N -0.505 115.214 115.700 0.033 0.000 2.565 14 S HA 0.529 4.999 4.470 0.000 0.000 0.269 14 S C -0.943 173.681 174.600 0.040 0.000 1.153 14 S CA -1.044 57.178 58.200 0.036 0.000 0.835 14 S CB 1.490 64.709 63.200 0.032 0.000 1.122 14 S HN 0.084 nan 8.310 nan 0.000 0.462 15 I N 1.102 121.706 120.570 0.056 0.000 2.534 15 I HA 0.508 4.678 4.170 0.000 0.000 0.288 15 I C -0.705 175.474 176.117 0.103 0.000 1.077 15 I CA -0.275 61.062 61.300 0.062 0.000 1.051 15 I CB 2.086 40.148 38.000 0.104 0.000 1.234 15 I HN 0.864 nan 8.210 nan 0.000 0.425 16 E N 6.131 126.357 120.200 0.042 0.000 2.248 16 E HA 0.514 4.864 4.350 0.000 0.000 0.267 16 E C -1.788 174.834 176.600 0.038 0.000 0.877 16 E CA -0.574 55.881 56.400 0.092 0.000 0.759 16 E CB 1.753 31.469 29.700 0.027 0.000 1.182 16 E HN 0.376 nan 8.360 nan 0.000 0.418 17 F N 4.542 124.503 119.950 0.018 0.000 2.404 17 F HA 0.444 4.971 4.527 -0.000 0.000 0.354 17 F C -0.008 175.806 175.800 0.023 0.000 1.122 17 F CA -0.662 57.357 58.000 0.032 0.000 1.080 17 F CB 1.105 40.136 39.000 0.052 0.000 1.131 17 F HN 0.337 nan 8.300 nan 0.000 0.471 18 I N 6.419 127.063 120.570 0.124 0.000 2.437 18 I HA 0.261 4.431 4.170 0.000 0.000 0.279 18 I C -2.336 173.835 176.117 0.090 0.000 1.028 18 I CA -2.220 59.130 61.300 0.084 0.000 1.142 18 I CB 1.451 39.465 38.000 0.023 0.000 1.266 18 I HN 0.265 nan 8.210 nan 0.000 0.461 19 P HA 0.122 nan 4.420 nan 0.000 0.271 19 P C -0.684 176.660 177.300 0.074 0.000 1.216 19 P CA -0.088 63.069 63.100 0.096 0.000 0.776 19 P CB 1.757 33.511 31.700 0.091 0.000 0.881 20 V N 3.891 123.854 119.914 0.081 0.000 2.445 20 V HA 0.277 4.397 4.120 0.000 0.000 0.283 20 V C 0.058 176.217 176.094 0.107 0.000 1.014 20 V CA -0.602 61.748 62.300 0.083 0.000 0.852 20 V CB 1.013 32.892 31.823 0.093 0.000 1.021 20 V HN 0.538 nan 8.190 nan 0.000 0.435 21 N N 2.570 121.328 118.700 0.097 0.000 2.466 21 N HA 0.545 5.285 4.740 0.000 0.000 0.294 21 N C -1.520 174.089 175.510 0.166 0.000 1.129 21 N CA -0.400 52.721 53.050 0.118 0.000 0.931 21 N CB 2.771 41.300 38.487 0.071 0.000 1.193 21 N HN 0.692 nan 8.380 nan 0.000 0.500 22 Y N 0.458 120.792 120.300 0.057 0.000 2.354 22 Y HA 0.380 4.930 4.550 -0.000 0.000 0.330 22 Y C -0.190 175.748 175.900 0.064 0.000 1.011 22 Y CA -0.363 57.775 58.100 0.063 0.000 1.099 22 Y CB 0.304 38.846 38.460 0.135 0.000 1.179 22 Y HN 0.565 nan 8.280 nan 0.000 0.442 29 Q N 1.261 121.172 119.800 0.186 0.000 2.296 29 Q HA 0.582 4.922 4.340 0.000 0.000 0.257 29 Q C -0.557 175.558 176.000 0.192 0.000 0.942 29 Q CA -0.579 55.351 55.803 0.212 0.000 0.939 29 Q CB 0.749 29.655 28.738 0.281 0.000 1.198 29 Q HN 0.734 nan 8.270 nan 0.000 0.429 30 N N 0.061 118.851 118.700 0.151 0.000 2.927 30 N HA 0.620 5.360 4.740 0.000 0.000 0.248 30 N C -1.264 174.312 175.510 0.110 0.000 1.443 30 N CA -0.716 52.412 53.050 0.130 0.000 0.870 30 N CB 2.263 40.816 38.487 0.110 0.000 1.444 30 N HN 0.438 nan 8.380 nan 0.000 0.519 31 T N -1.377 113.238 114.554 0.101 0.000 2.693 31 T HA 0.575 4.925 4.350 0.000 0.000 0.304 31 T C -2.141 172.617 174.700 0.095 0.000 1.471 31 T CA -0.543 61.609 62.100 0.087 0.000 0.993 31 T CB 1.002 69.909 68.868 0.065 0.000 1.554 31 T HN 0.438 nan 8.240 nan 0.000 0.496 32 V N 2.588 122.561 119.914 0.098 0.000 2.419 32 V HA 0.470 4.590 4.120 0.000 0.000 0.287 32 V C 0.013 176.143 176.094 0.060 0.000 1.017 32 V CA -0.765 61.608 62.300 0.122 0.000 0.844 32 V CB 1.331 33.284 31.823 0.216 0.000 1.011 32 V HN 0.768 nan 8.190 nan 0.000 0.429 33 V N 5.583 125.512 119.914 0.025 0.000 2.614 33 V HA 0.291 4.411 4.120 0.000 0.000 0.291 33 V C 0.159 176.172 176.094 -0.134 0.000 1.049 33 V CA -0.100 62.177 62.300 -0.039 0.000 1.038 33 V CB 1.681 33.486 31.823 -0.030 0.000 0.980 33 V HN 0.583 nan 8.190 nan 0.000 0.481 34 V N 5.580 125.366 119.914 -0.213 0.000 2.378 34 V HA 0.422 4.542 4.120 0.000 0.000 0.288 34 V C -0.037 175.917 176.094 -0.233 0.000 1.016 34 V CA -0.775 61.288 62.300 -0.394 0.000 0.840 34 V CB 1.548 33.039 31.823 -0.554 0.000 0.994 34 V HN 0.859 nan 8.190 nan 0.000 0.431 35 K N 4.389 124.665 120.400 -0.208 0.000 2.394 35 K HA 0.695 5.015 4.320 0.000 0.000 0.260 35 K C -1.457 175.092 176.600 -0.086 0.000 0.967 35 K CA -0.458 55.740 56.287 -0.149 0.000 0.855 35 K CB 1.820 34.194 32.500 -0.211 0.000 1.101 35 K HN 0.484 nan 8.250 nan 0.000 0.433 36 V N 3.778 123.680 119.914 -0.020 0.000 2.370 36 V HA 0.324 4.444 4.120 0.000 0.000 0.283 36 V C -0.388 175.755 176.094 0.082 0.000 1.023 36 V CA -0.613 61.699 62.300 0.020 0.000 0.857 36 V CB 1.570 33.403 31.823 0.018 0.000 0.985 36 V HN 0.818 nan 8.190 nan 0.000 0.443 37 T N 4.008 118.607 114.554 0.075 0.000 2.807 37 T HA 0.470 4.820 4.350 0.000 0.000 0.279 37 T C -0.393 174.346 174.700 0.065 0.000 0.993 37 T CA -0.641 61.524 62.100 0.108 0.000 0.970 37 T CB 1.510 70.443 68.868 0.108 0.000 0.950 37 T HN 0.886 nan 8.240 nan 0.000 0.441 38 D N 1.343 121.776 120.400 0.054 0.000 2.506 38 D HA 0.205 4.845 4.640 0.000 0.000 0.272 38 D C 1.171 177.486 176.300 0.025 0.000 1.214 38 D CA -0.660 53.357 54.000 0.029 0.000 1.067 38 D CB 0.625 41.432 40.800 0.012 0.000 1.117 38 D HN 0.268 nan 8.370 nan 0.000 0.578 39 E N -0.253 119.956 120.200 0.015 0.000 2.130 39 E HA -0.180 4.170 4.350 0.000 0.000 0.196 39 E C 0.879 177.485 176.600 0.011 0.000 0.998 39 E CA 1.120 57.527 56.400 0.012 0.000 0.806 39 E CB -0.342 29.361 29.700 0.006 0.000 0.738 39 E HN 0.476 nan 8.360 nan 0.000 0.459 40 N N -0.351 118.352 118.700 0.005 0.000 2.314 40 N HA 0.051 4.791 4.740 0.000 0.000 0.200 40 N C 1.023 176.535 175.510 0.003 0.000 1.135 40 N CA 0.807 53.857 53.050 -0.000 0.000 0.835 40 N CB 1.071 39.551 38.487 -0.011 0.000 0.989 40 N HN 0.308 nan 8.380 nan 0.000 0.478 41 G N -0.154 108.658 108.800 0.021 0.000 2.179 41 G HA2 -0.288 3.672 3.960 0.000 0.000 0.260 41 G HA3 -0.288 3.672 3.960 0.000 0.000 0.260 41 G C 0.120 175.036 174.900 0.027 0.000 0.977 41 G CA 0.227 45.352 45.100 0.043 0.000 0.641 41 G HN 0.211 nan 8.290 nan 0.000 0.533 42 V N 1.454 121.352 119.914 -0.026 0.000 2.686 42 V HA 0.595 4.715 4.120 0.000 0.000 0.295 42 V C 0.351 176.427 176.094 -0.030 0.000 1.055 42 V CA 0.306 62.535 62.300 -0.119 0.000 1.050 42 V CB 0.511 32.274 31.823 -0.099 0.000 0.984 42 V HN 0.719 nan 8.190 nan 0.000 0.482 43 Y N 1.561 121.854 120.300 -0.012 0.000 2.609 43 Y HA 0.927 5.477 4.550 0.000 0.000 0.342 43 Y C -0.018 175.872 175.900 -0.018 0.000 1.058 43 Y CA -1.660 56.431 58.100 -0.014 0.000 1.055 43 Y CB 1.613 40.066 38.460 -0.012 0.000 1.292 43 Y HN 0.721 nan 8.280 nan 0.000 0.476 44 G N 1.518 110.491 108.800 0.288 0.000 2.524 44 G HA2 0.654 4.614 3.960 0.000 0.000 0.310 44 G HA3 0.654 4.614 3.960 0.000 0.000 0.310 44 G C -1.962 173.018 174.900 0.133 0.000 1.279 44 G CA -1.154 44.051 45.100 0.175 0.000 0.974 44 G HN 0.740 nan 8.290 nan 0.000 0.484 45 L N 0.832 122.113 121.223 0.097 0.000 2.334 45 L HA 0.874 5.214 4.340 0.000 0.000 0.276 45 L C 0.655 177.529 176.870 0.007 0.000 1.014 45 L CA -0.627 54.228 54.840 0.025 0.000 0.815 45 L CB 2.272 44.349 42.059 0.030 0.000 1.268 45 L HN 0.775 nan 8.230 nan 0.000 0.428 46 G N 1.287 110.070 108.800 -0.027 0.000 2.645 46 G HA2 0.651 4.611 3.960 0.000 0.000 0.292 46 G HA3 0.651 4.611 3.960 0.000 0.000 0.292 46 G C -2.020 172.856 174.900 -0.039 0.000 1.415 46 G CA -0.394 44.697 45.100 -0.015 0.000 0.785 46 G HN 0.632 nan 8.290 nan 0.000 0.483 47 E N -1.340 118.854 120.200 -0.009 0.000 2.366 47 E HA 0.683 5.033 4.350 0.000 0.000 0.278 47 E C -0.972 175.657 176.600 0.048 0.000 0.923 47 E CA -1.159 55.241 56.400 0.000 0.000 0.761 47 E CB 2.140 31.842 29.700 0.002 0.000 1.231 47 E HN 0.962 nan 8.360 nan 0.000 0.443 48 A N 2.113 124.984 122.820 0.085 0.000 2.337 48 A HA 0.486 4.806 4.320 0.000 0.000 0.329 48 A C -0.779 176.864 177.584 0.099 0.000 1.146 48 A CA -0.683 51.442 52.037 0.147 0.000 0.800 48 A CB 1.517 20.693 19.000 0.293 0.000 1.220 48 A HN 0.726 nan 8.150 nan 0.000 0.472 49 D N 0.404 120.795 120.400 -0.016 0.000 2.411 49 D HA 0.559 5.199 4.640 0.000 0.000 0.251 49 D C 0.656 176.950 176.300 -0.010 0.000 1.201 49 D CA 1.418 55.317 54.000 -0.168 0.000 0.996 49 D CB 1.020 41.491 40.800 -0.549 0.000 1.101 49 D HN 1.515 nan 8.370 nan 0.000 0.504 50 G N -0.217 108.593 108.800 0.017 0.000 2.663 50 G HA2 -0.073 3.887 3.960 0.000 0.000 0.686 50 G HA3 -0.073 3.887 3.960 0.000 0.000 0.686 50 G C -0.540 174.458 174.900 0.163 0.000 1.246 50 G CA -0.249 44.997 45.100 0.243 0.000 0.795 50 G HN 0.515 nan 8.290 nan 0.000 0.627 51 S N 3.199 118.982 115.700 0.139 0.000 2.737 51 S HA 0.236 4.706 4.470 0.000 0.000 0.315 51 S C -0.127 174.537 174.600 0.107 0.000 1.236 51 S CA 0.196 58.456 58.200 0.099 0.000 1.093 51 S CB 1.104 64.349 63.200 0.075 0.000 0.832 51 S HN 0.645 nan 8.310 nan 0.000 0.507 52 P HA -0.210 nan 4.420 nan 0.000 0.217 52 P C 0.990 178.348 177.300 0.096 0.000 1.151 52 P CA 1.422 64.589 63.100 0.112 0.000 0.849 52 P CB 0.033 31.793 31.700 0.101 0.000 0.787 53 D N -0.042 120.401 120.400 0.073 0.000 2.234 53 D HA -0.028 4.612 4.640 0.000 0.000 0.205 53 D C 1.886 178.216 176.300 0.051 0.000 0.962 53 D CA 1.014 55.047 54.000 0.055 0.000 0.855 53 D CB -0.899 39.926 40.800 0.042 0.000 0.951 53 D HN 0.146 nan 8.370 nan 0.000 0.500 54 A N 1.138 123.993 122.820 0.058 0.000 1.897 54 A HA -0.003 4.317 4.320 0.000 0.000 0.215 54 A C 2.302 179.926 177.584 0.066 0.000 1.181 54 A CA 0.622 52.690 52.037 0.053 0.000 0.620 54 A CB -0.422 18.605 19.000 0.045 0.000 0.821 54 A HN 0.137 nan 8.150 nan 0.000 0.443 55 I N -0.356 120.264 120.570 0.083 0.000 2.252 55 I HA -0.176 3.994 4.170 0.000 0.000 0.245 55 I C 2.415 178.542 176.117 0.016 0.000 1.102 55 I CA 1.087 62.441 61.300 0.089 0.000 1.385 55 I CB -1.191 36.913 38.000 0.174 0.000 1.064 55 I HN 0.339 nan 8.210 nan 0.000 0.414 56 L N 1.610 122.854 121.223 0.035 0.000 2.012 56 L HA -0.134 4.206 4.340 0.000 0.000 0.210 56 L C 2.592 179.426 176.870 -0.061 0.000 1.073 56 L CA 2.299 57.134 54.840 -0.008 0.000 0.748 56 L CB -0.977 41.109 42.059 0.044 0.000 0.891 56 L HN 0.191 nan 8.230 nan 0.000 0.431 57 A N -1.640 121.170 122.820 -0.016 0.000 1.933 57 A HA -0.293 4.027 4.320 0.000 0.000 0.218 57 A C 2.319 179.868 177.584 -0.058 0.000 1.175 57 A CA 1.800 53.820 52.037 -0.028 0.000 0.628 57 A CB -1.203 17.799 19.000 0.003 0.000 0.814 57 A HN 0.648 nan 8.150 nan 0.000 0.444 58 Y N 0.560 120.776 120.300 -0.141 0.000 2.224 58 Y HA -0.041 4.510 4.550 0.000 0.000 0.289 58 Y C 2.459 178.213 175.900 -0.243 0.000 1.146 58 Y CA 1.176 59.178 58.100 -0.163 0.000 1.182 58 Y CB -0.349 38.019 38.460 -0.153 0.000 0.983 58 Y HN 0.286 nan 8.280 nan 0.000 0.524 59 A N -0.326 122.284 122.820 -0.349 0.000 2.209 59 A HA -0.071 4.249 4.320 0.000 0.000 0.212 59 A C 1.438 178.806 177.584 -0.360 0.000 1.158 59 A CA 1.266 52.950 52.037 -0.589 0.000 0.742 59 A CB -0.404 17.824 19.000 -1.286 0.000 0.790 59 A HN 0.577 nan 8.150 nan 0.000 0.472 60 N N -0.046 118.497 118.700 -0.262 0.000 2.200 60 N HA 0.187 4.927 4.740 0.000 0.000 0.224 60 N C 0.329 175.738 175.510 -0.168 0.000 1.179 60 N CA -0.096 52.852 53.050 -0.169 0.000 0.877 60 N CB 0.371 38.796 38.487 -0.103 0.000 1.072 60 N HN 0.714 nan 8.380 nan 0.000 0.519 61 I N -0.930 119.496 120.570 -0.240 0.000 3.246 61 I HA 0.156 4.326 4.170 0.000 0.000 0.280 61 I C 0.502 176.515 176.117 -0.174 0.000 1.239 61 I CA -0.325 60.849 61.300 -0.210 0.000 1.336 61 I CB 0.629 38.456 38.000 -0.288 0.000 1.383 61 I HN -0.133 nan 8.210 nan 0.000 0.617 62 E N 1.804 121.919 120.200 -0.141 0.000 2.175 62 E HA 0.282 4.632 4.350 0.000 0.000 0.278 62 E C -0.895 175.621 176.600 -0.141 0.000 0.969 62 E CA -0.726 55.601 56.400 -0.121 0.000 0.796 62 E CB 1.282 30.927 29.700 -0.091 0.000 1.104 62 E HN 0.719 nan 8.360 nan 0.000 0.395 63 T N 4.082 118.554 114.554 -0.137 0.000 2.902 63 T HA 0.004 4.354 4.350 0.000 0.000 0.301 63 T C 0.545 175.149 174.700 -0.160 0.000 1.012 63 T CA 0.378 62.384 62.100 -0.156 0.000 1.151 63 T CB 0.638 69.430 68.868 -0.127 0.000 0.946 63 T HN 0.581 nan 8.240 nan 0.000 0.542 64 E N 1.216 121.277 120.200 -0.232 0.000 2.367 64 E HA 0.112 4.462 4.350 0.000 0.000 0.204 64 E C 0.075 176.581 176.600 -0.157 0.000 0.840 64 E CA 0.102 56.378 56.400 -0.207 0.000 1.051 64 E CB 0.575 30.134 29.700 -0.236 0.000 1.051 64 E HN 0.911 nan 8.360 nan 0.000 0.509 65 H N -2.417 116.559 119.070 -0.155 0.000 2.902 65 H HA 0.303 4.859 4.556 -0.000 0.000 0.297 65 H C 0.224 175.408 175.328 -0.241 0.000 1.406 65 H CA -0.793 55.136 56.048 -0.198 0.000 1.134 65 H CB 0.761 30.393 29.762 -0.217 0.000 1.833 65 H HN -0.227 nan 8.280 nan 0.000 0.527 66 K N -0.437 119.873 120.400 -0.151 0.000 2.117 66 K HA -0.187 4.133 4.320 0.000 0.000 0.215 66 K C 0.220 176.599 176.600 -0.369 0.000 1.053 66 K CA 2.599 58.611 56.287 -0.458 0.000 0.935 66 K CB -0.135 31.733 32.500 -1.052 0.000 0.719 66 K HN 0.660 nan 8.250 nan 0.000 0.460 67 W N -0.217 121.261 121.300 0.296 0.000 3.278 67 W HA 0.168 4.828 4.660 0.000 0.000 0.308 67 W C 0.130 176.693 176.519 0.073 0.000 1.253 67 W CA -0.484 56.997 57.345 0.226 0.000 1.759 67 W CB 0.026 29.723 29.460 0.395 0.000 1.093 67 W HN 0.048 nan 8.180 nan 0.000 0.648 68 L N 1.785 122.892 121.223 -0.194 0.000 2.495 68 L HA 0.428 4.768 4.340 0.000 0.000 0.248 68 L C -0.304 176.394 176.870 -0.287 0.000 1.229 68 L CA 0.225 54.868 54.840 -0.328 0.000 0.942 68 L CB 0.303 41.868 42.059 -0.822 0.000 1.242 68 L HN -0.320 nan 8.230 nan 0.000 0.484 69 T N 1.245 115.707 114.554 -0.153 0.000 2.950 69 T HA 0.354 4.704 4.350 0.000 0.000 0.288 69 T C -0.220 174.383 174.700 -0.162 0.000 1.035 69 T CA -0.670 61.342 62.100 -0.147 0.000 1.028 69 T CB 1.610 70.420 68.868 -0.097 0.000 1.109 69 T HN 0.410 nan 8.240 nan 0.000 0.514 70 N N 1.281 119.884 118.700 -0.161 0.000 2.497 70 N HA 0.010 4.750 4.740 0.000 0.000 0.268 70 N C 1.039 176.470 175.510 -0.132 0.000 1.171 70 N CA -0.212 52.721 53.050 -0.195 0.000 0.948 70 N CB 0.712 39.107 38.487 -0.154 0.000 1.069 70 N HN 0.562 nan 8.380 nan 0.000 0.460 71 I N 4.080 124.561 120.570 -0.148 0.000 2.248 71 I HA -0.272 3.898 4.170 0.000 0.000 0.248 71 I C 2.313 178.451 176.117 0.036 0.000 1.107 71 I CA 1.952 63.240 61.300 -0.020 0.000 1.373 71 I CB -0.492 37.553 38.000 0.075 0.000 1.055 71 I HN 0.815 nan 8.210 nan 0.000 0.418 72 T N -2.915 111.663 114.554 0.040 0.000 2.985 72 T HA -0.134 4.216 4.350 0.000 0.000 0.266 72 T C 1.857 176.580 174.700 0.037 0.000 1.076 72 T CA 1.078 63.226 62.100 0.080 0.000 1.135 72 T CB -0.551 68.381 68.868 0.108 0.000 0.890 72 T HN 0.539 nan 8.240 nan 0.000 0.480 73 E N 1.060 121.262 120.200 0.003 0.000 2.086 73 E HA -0.220 4.130 4.350 0.000 0.000 0.200 73 E C 1.753 178.356 176.600 0.005 0.000 1.012 73 E CA 1.176 57.572 56.400 -0.007 0.000 0.812 73 E CB 0.006 29.686 29.700 -0.033 0.000 0.743 73 E HN 0.280 nan 8.360 nan 0.000 0.453 74 K N -0.567 119.839 120.400 0.011 0.000 2.504 74 K HA -0.006 4.314 4.320 0.000 0.000 0.195 74 K C 1.386 178.008 176.600 0.036 0.000 1.036 74 K CA 0.758 57.058 56.287 0.023 0.000 0.984 74 K CB 0.367 32.885 32.500 0.030 0.000 0.788 74 K HN 0.186 nan 8.250 nan 0.000 0.488 75 A N 0.856 123.699 122.820 0.040 0.000 1.973 75 A HA 0.111 4.431 4.320 0.000 0.000 0.210 75 A C 0.841 178.446 177.584 0.035 0.000 1.200 75 A CA -0.150 51.913 52.037 0.045 0.000 0.707 75 A CB 0.106 19.140 19.000 0.056 0.000 0.862 75 A HN 0.064 nan 8.150 nan 0.000 0.461 76 I N 0.838 121.427 120.570 0.032 0.000 2.821 76 I HA 0.192 4.362 4.170 0.000 0.000 0.294 76 I C 1.614 177.743 176.117 0.019 0.000 1.210 76 I CA 1.822 63.138 61.300 0.025 0.000 1.430 76 I CB -1.029 36.983 38.000 0.021 0.000 1.356 76 I HN 0.625 nan 8.210 nan 0.000 0.563 77 G N 5.784 114.594 108.800 0.017 0.000 2.195 77 G HA2 -0.213 3.747 3.960 0.000 0.000 0.246 77 G HA3 -0.213 3.747 3.960 0.000 0.000 0.246 77 G C 0.496 175.405 174.900 0.014 0.000 0.984 77 G CA -0.407 44.701 45.100 0.014 0.000 0.633 77 G HN 0.496 nan 8.290 nan 0.000 0.525 78 R N 0.019 120.530 120.500 0.018 0.000 2.500 78 R HA 0.603 4.943 4.340 0.000 0.000 0.277 78 R C 0.639 176.946 176.300 0.011 0.000 1.026 78 R CA -0.869 55.242 56.100 0.018 0.000 1.058 78 R CB 0.493 30.809 30.300 0.027 0.000 1.078 78 R HN 0.284 nan 8.270 nan 0.000 0.509 79 L N 4.079 125.307 121.223 0.007 0.000 2.315 79 L HA 0.177 4.517 4.340 0.000 0.000 0.283 79 L C -1.230 175.634 176.870 -0.009 0.000 1.089 79 L CA -1.629 53.211 54.840 -0.001 0.000 0.833 79 L CB 0.766 42.823 42.059 -0.003 0.000 1.170 79 L HN 0.225 nan 8.230 nan 0.000 0.442 80 P HA -0.227 nan 4.420 nan 0.000 0.219 80 P C 1.552 178.812 177.300 -0.067 0.000 1.144 80 P CA 1.269 64.346 63.100 -0.037 0.000 0.806 80 P CB 0.225 31.904 31.700 -0.035 0.000 0.771 81 I N -0.327 120.212 120.570 -0.051 0.000 2.676 81 I HA -0.126 4.045 4.170 0.000 0.000 0.259 81 I C 0.614 176.699 176.117 -0.053 0.000 1.194 81 I CA 1.087 62.351 61.300 -0.059 0.000 1.473 81 I CB -0.043 37.935 38.000 -0.037 0.000 1.096 81 I HN -0.084 nan 8.210 nan 0.000 0.443 82 E N 1.361 121.543 120.200 -0.029 0.000 2.325 82 E HA 0.094 4.444 4.350 0.000 0.000 0.295 82 E C 1.379 177.980 176.600 0.002 0.000 1.461 82 E CA -0.195 56.202 56.400 -0.005 0.000 1.698 82 E CB 0.146 29.855 29.700 0.015 0.000 1.496 82 E HN 0.562 nan 8.360 nan 0.000 0.474 83 I N 0.978 121.519 120.570 -0.048 0.000 2.208 83 I HA -0.347 3.823 4.170 0.000 0.000 0.245 83 I C 2.469 178.639 176.117 0.089 0.000 1.097 83 I CA 1.068 62.339 61.300 -0.048 0.000 1.363 83 I CB -0.365 37.468 38.000 -0.278 0.000 1.051 83 I HN 0.408 nan 8.210 nan 0.000 0.413 84 N N 1.327 120.070 118.700 0.071 0.000 2.142 84 N HA -0.157 4.583 4.740 0.000 0.000 0.186 84 N C 1.944 177.552 175.510 0.162 0.000 1.023 84 N CA 1.561 54.671 53.050 0.100 0.000 0.852 84 N CB 0.116 38.625 38.487 0.036 0.000 0.998 84 N HN 0.349 nan 8.380 nan 0.000 0.424 85 A N 1.354 124.247 122.820 0.122 0.000 1.898 85 A HA -0.030 4.290 4.320 0.000 0.000 0.216 85 A C 2.288 179.974 177.584 0.170 0.000 1.181 85 A CA 0.740 52.856 52.037 0.131 0.000 0.620 85 A CB -0.546 18.505 19.000 0.085 0.000 0.819 85 A HN 0.330 nan 8.150 nan 0.000 0.442 86 I N -2.643 118.021 120.570 0.156 0.000 2.286 86 I HA -0.265 3.905 4.170 0.000 0.000 0.248 86 I C 2.390 178.642 176.117 0.225 0.000 1.115 86 I CA 1.383 62.774 61.300 0.152 0.000 1.392 86 I CB -0.290 37.774 38.000 0.107 0.000 1.065 86 I HN 0.683 nan 8.210 nan 0.000 0.418 87 W N 2.396 123.753 121.300 0.095 0.000 2.335 87 W HA -0.255 4.405 4.660 -0.000 0.000 0.311 87 W C 2.184 178.808 176.519 0.175 0.000 1.213 87 W CA 1.734 59.161 57.345 0.136 0.000 1.274 87 W CB -0.037 29.495 29.460 0.120 0.000 1.148 87 W HN 0.106 nan 8.180 nan 0.000 0.498 88 D N 0.324 121.086 120.400 0.603 0.000 2.144 88 D HA -0.068 4.572 4.640 0.000 0.000 0.199 88 D C 1.375 177.869 176.300 0.324 0.000 0.984 88 D CA 1.424 55.721 54.000 0.495 0.000 0.834 88 D CB -1.009 39.995 40.800 0.339 0.000 0.955 88 D HN 0.115 nan 8.370 nan 0.000 0.465 92 D N 1.178 121.779 120.400 0.336 0.000 2.123 92 D HA -0.144 4.496 4.640 0.000 0.000 0.196 92 D C 1.943 178.374 176.300 0.219 0.000 0.992 92 D CA 1.924 56.110 54.000 0.310 0.000 0.833 92 D CB -0.060 40.917 40.800 0.296 0.000 0.954 92 D HN 0.453 nan 8.370 nan 0.000 0.455 93 A N -0.902 121.990 122.820 0.121 0.000 2.167 93 A HA 0.043 4.363 4.320 0.000 0.000 0.214 93 A C 1.843 179.465 177.584 0.065 0.000 1.151 93 A CA 1.621 53.697 52.037 0.065 0.000 0.735 93 A CB -0.397 18.613 19.000 0.017 0.000 0.802 93 A HN 0.404 nan 8.150 nan 0.000 0.467 94 T N -4.048 110.531 114.554 0.042 0.000 3.132 94 T HA 0.176 4.526 4.350 0.000 0.000 0.274 94 T C 1.192 175.909 174.700 0.028 0.000 1.011 94 T CA 0.098 62.217 62.100 0.033 0.000 0.899 94 T CB -0.003 68.865 68.868 -0.000 0.000 1.089 94 T HN 0.467 nan 8.240 nan 0.000 0.543 95 Q N 0.197 120.026 119.800 0.049 0.000 2.217 95 Q HA -0.156 4.184 4.340 0.000 0.000 0.209 95 Q C 1.635 177.679 176.000 0.073 0.000 0.988 95 Q CA 1.583 57.377 55.803 -0.015 0.000 0.878 95 Q CB -0.257 28.526 28.738 0.075 0.000 0.909 95 Q HN 0.704 nan 8.270 nan 0.000 0.424 96 W N 1.695 123.046 121.300 0.085 0.000 2.350 96 W HA -0.213 4.447 4.660 0.000 0.000 0.289 96 W C 1.168 177.706 176.519 0.031 0.000 1.215 96 W CA 2.040 59.438 57.345 0.088 0.000 1.236 96 W CB 0.279 29.871 29.460 0.220 0.000 1.130 96 W HN 0.366 nan 8.180 nan 0.000 0.541 97 Q N -1.397 118.476 119.800 0.123 0.000 2.028 97 Q HA 0.316 4.656 4.340 0.000 0.000 0.207 97 Q C 0.302 176.310 176.000 0.014 0.000 0.776 97 Q CA 0.125 55.956 55.803 0.047 0.000 1.015 97 Q CB 0.282 29.130 28.738 0.183 0.000 1.215 97 Q HN -0.016 nan 8.270 nan 0.000 0.445 101 G N 0.491 109.196 108.800 -0.159 0.000 2.601 101 G HA2 -0.331 3.629 3.960 0.000 0.000 0.252 101 G HA3 -0.331 3.629 3.960 0.000 0.000 0.252 101 G C 0.682 175.061 174.900 -0.869 0.000 1.294 101 G CA 0.382 45.258 45.100 -0.374 0.000 0.912 101 G HN 0.601 nan 8.290 nan 0.000 0.574 102 L N 1.375 121.989 121.223 -1.016 0.000 2.034 102 L HA 0.101 4.441 4.340 0.000 0.000 0.217 102 L C 2.453 178.732 176.870 -0.986 0.000 1.077 102 L CA 3.347 57.419 54.840 -1.280 0.000 0.769 102 L CB -0.956 40.730 42.059 -0.621 0.000 0.890 102 L HN 1.544 nan 8.230 nan 0.000 0.435 106 A N 1.078 124.069 122.820 0.285 0.000 1.902 106 A HA -0.084 4.236 4.320 0.000 0.000 0.217 106 A C 2.132 179.944 177.584 0.380 0.000 1.181 106 A CA 1.922 54.206 52.037 0.413 0.000 0.623 106 A CB -0.877 18.307 19.000 0.306 0.000 0.818 106 A HN 0.387 nan 8.150 nan 0.000 0.443 107 L N -0.394 120.961 121.223 0.221 0.000 2.083 107 L HA -0.152 4.188 4.340 0.000 0.000 0.209 107 L C 2.571 179.532 176.870 0.151 0.000 1.083 107 L CA 1.843 56.756 54.840 0.122 0.000 0.752 107 L CB -0.222 41.809 42.059 -0.047 0.000 0.899 107 L HN 0.347 nan 8.230 nan 0.000 0.433 108 S N 0.028 115.855 115.700 0.212 0.000 2.359 108 S HA -0.168 4.302 4.470 0.000 0.000 0.224 108 S C 1.868 176.590 174.600 0.204 0.000 1.035 108 S CA 1.269 59.616 58.200 0.244 0.000 1.018 108 S CB -0.942 62.410 63.200 0.252 0.000 0.876 108 S HN 0.727 nan 8.310 nan 0.000 0.448 109 G N 1.468 110.373 108.800 0.174 0.000 2.442 109 G HA2 -0.169 3.791 3.960 0.000 0.000 0.219 109 G HA3 -0.169 3.791 3.960 0.000 0.000 0.219 109 G C 1.335 176.248 174.900 0.022 0.000 1.141 109 G CA 0.787 45.932 45.100 0.075 0.000 0.763 109 G HN 0.496 nan 8.290 nan 0.000 0.554 110 I N 0.580 121.180 120.570 0.051 0.000 2.202 110 I HA -0.015 4.155 4.170 0.000 0.000 0.242 110 I C 1.622 177.800 176.117 0.102 0.000 1.091 110 I CA 0.383 61.706 61.300 0.038 0.000 1.368 110 I CB -0.313 37.740 38.000 0.089 0.000 1.058 110 I HN 0.167 nan 8.210 nan 0.000 0.410 114 L N -0.567 120.680 121.223 0.041 0.000 2.131 114 L HA -0.164 4.176 4.340 0.000 0.000 0.210 114 L C 2.393 179.182 176.870 -0.136 0.000 1.092 114 L CA 1.679 56.484 54.840 -0.058 0.000 0.759 114 L CB -0.512 41.481 42.059 -0.110 0.000 0.903 114 L HN 0.595 nan 8.230 nan 0.000 0.435 115 Y N -0.200 120.112 120.300 0.020 0.000 2.242 115 Y HA -0.257 4.293 4.550 0.000 0.000 0.291 115 Y C 2.432 178.299 175.900 -0.056 0.000 1.137 115 Y CA 1.632 59.724 58.100 -0.014 0.000 1.181 115 Y CB -0.275 38.177 38.460 -0.013 0.000 0.989 115 Y HN 0.220 nan 8.280 nan 0.000 0.527 116 D N -0.178 120.273 120.400 0.086 0.000 2.097 116 D HA -0.157 4.483 4.640 0.000 0.000 0.197 116 D C 2.091 178.392 176.300 0.001 0.000 0.984 116 D CA 0.883 54.895 54.000 0.019 0.000 0.826 116 D CB -0.273 40.547 40.800 0.034 0.000 0.973 116 D HN 0.188 nan 8.370 nan 0.000 0.460 117 L N 0.736 121.964 121.223 0.008 0.000 2.005 117 L HA 0.066 4.406 4.340 0.000 0.000 0.207 117 L C 2.240 179.089 176.870 -0.035 0.000 1.072 117 L CA 2.303 57.139 54.840 -0.007 0.000 0.744 117 L CB -1.263 40.801 42.059 0.009 0.000 0.895 117 L HN 0.065 nan 8.230 nan 0.000 0.433 118 A N -0.455 122.334 122.820 -0.052 0.000 1.948 118 A HA -0.134 4.186 4.320 0.000 0.000 0.220 118 A C 2.324 179.876 177.584 -0.053 0.000 1.177 118 A CA 1.742 53.739 52.037 -0.066 0.000 0.636 118 A CB -1.639 17.294 19.000 -0.113 0.000 0.815 118 A HN 0.577 nan 8.150 nan 0.000 0.449 119 G N -0.421 108.353 108.800 -0.044 0.000 2.421 119 G HA2 -0.220 3.740 3.960 0.000 0.000 0.216 119 G HA3 -0.220 3.740 3.960 0.000 0.000 0.216 119 G C 1.678 176.545 174.900 -0.054 0.000 1.171 119 G CA 1.048 46.118 45.100 -0.049 0.000 0.775 119 G HN 0.585 nan 8.290 nan 0.000 0.543 120 K N 0.160 120.527 120.400 -0.056 0.000 2.057 120 K HA -0.081 4.239 4.320 0.000 0.000 0.207 120 K C 2.741 179.305 176.600 -0.061 0.000 1.049 120 K CA 1.262 57.510 56.287 -0.066 0.000 0.931 120 K CB -0.182 32.265 32.500 -0.089 0.000 0.714 120 K HN 0.381 nan 8.250 nan 0.000 0.440 121 Q N 0.512 120.280 119.800 -0.054 0.000 2.084 121 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 121 Q C 1.990 177.965 176.000 -0.042 0.000 0.978 121 Q CA 1.160 56.935 55.803 -0.046 0.000 0.844 121 Q CB -0.046 28.668 28.738 -0.040 0.000 0.898 121 Q HN 0.309 nan 8.270 nan 0.000 0.426 122 L N -0.855 120.342 121.223 -0.044 0.000 2.509 122 L HA 0.170 4.510 4.340 0.000 0.000 0.222 122 L C 0.953 177.796 176.870 -0.045 0.000 1.123 122 L CA 0.250 55.065 54.840 -0.042 0.000 0.856 122 L CB 0.038 42.071 42.059 -0.043 0.000 0.985 122 L HN 0.357 nan 8.230 nan 0.000 0.456 123 G N 1.500 110.271 108.800 -0.049 0.000 2.272 123 G HA2 -0.196 3.764 3.960 0.000 0.000 0.280 123 G HA3 -0.196 3.764 3.960 0.000 0.000 0.280 123 G C -0.072 174.794 174.900 -0.057 0.000 1.067 123 G CA 0.340 45.411 45.100 -0.049 0.000 0.902 123 G HN 0.314 nan 8.290 nan 0.000 0.500 124 V N -3.534 116.339 119.914 -0.068 0.000 2.925 124 V HA 0.949 5.069 4.120 0.000 0.000 0.311 124 V C -2.326 173.702 176.094 -0.110 0.000 1.104 124 V CA -2.537 59.705 62.300 -0.098 0.000 0.954 124 V CB 2.572 34.325 31.823 -0.117 0.000 1.022 124 V HN 0.132 nan 8.190 nan 0.000 0.427 125 P HA 0.181 nan 4.420 nan 0.000 0.269 125 P C 0.833 178.045 177.300 -0.146 0.000 1.209 125 P CA 0.605 63.660 63.100 -0.074 0.000 0.776 125 P CB 1.344 33.025 31.700 -0.032 0.000 0.876 126 A N 3.549 126.272 122.820 -0.162 0.000 1.917 126 A HA -0.254 4.066 4.320 0.000 0.000 0.219 126 A C 2.070 179.684 177.584 0.051 0.000 1.182 126 A CA 2.168 54.114 52.037 -0.152 0.000 0.633 126 A CB -2.062 16.645 19.000 -0.488 0.000 0.819 126 A HN 0.742 nan 8.150 nan 0.000 0.448 127 Y N -0.623 119.858 120.300 0.302 0.000 2.403 127 Y HA -0.068 4.482 4.550 0.000 0.000 0.291 127 Y C 1.907 177.858 175.900 0.085 0.000 1.143 127 Y CA 1.495 59.706 58.100 0.184 0.000 1.257 127 Y CB -0.708 37.849 38.460 0.161 0.000 0.984 127 Y HN 0.385 nan 8.280 nan 0.000 0.550 128 Q N 0.279 119.774 119.800 -0.509 0.000 2.435 128 Q HA 0.124 4.464 4.340 0.000 0.000 0.207 128 Q C 1.540 177.484 176.000 -0.095 0.000 0.956 128 Q CA 0.521 56.112 55.803 -0.353 0.000 0.917 128 Q CB 0.074 28.529 28.738 -0.471 0.000 0.997 128 Q HN 0.605 nan 8.270 nan 0.000 0.497 129 L N -0.300 120.917 121.223 -0.011 0.000 2.592 129 L HA 0.082 4.422 4.340 0.000 0.000 0.227 129 L C 1.167 178.133 176.870 0.160 0.000 1.127 129 L CA 0.245 55.135 54.840 0.084 0.000 0.884 129 L CB 0.345 42.491 42.059 0.146 0.000 1.065 129 L HN 0.202 nan 8.230 nan 0.000 0.457 130 L N -0.814 120.485 121.223 0.127 0.000 2.728 130 L HA 0.341 4.681 4.340 0.000 0.000 0.238 130 L C 1.208 178.126 176.870 0.080 0.000 1.143 130 L CA 0.420 55.325 54.840 0.109 0.000 0.937 130 L CB 0.538 42.632 42.059 0.057 0.000 1.225 130 L HN 0.336 nan 8.230 nan 0.000 0.507 131 G N -1.086 107.760 108.800 0.076 0.000 2.229 131 G HA2 -0.007 3.953 3.960 0.000 0.000 0.189 131 G HA3 -0.007 3.953 3.960 0.000 0.000 0.189 131 G C 0.623 175.576 174.900 0.089 0.000 1.000 131 G CA -0.295 44.843 45.100 0.064 0.000 0.663 131 G HN 0.715 nan 8.290 nan 0.000 0.493 132 G N -1.727 107.167 108.800 0.158 0.000 2.725 132 G HA2 0.410 4.370 3.960 0.000 0.000 0.220 132 G HA3 0.410 4.370 3.960 0.000 0.000 0.220 132 G C -0.128 174.927 174.900 0.257 0.000 1.357 132 G CA 0.833 46.087 45.100 0.257 0.000 0.866 132 G HN 2.090 nan 8.290 nan 0.000 0.548 133 T N -1.238 113.443 114.554 0.210 0.000 2.843 133 T HA 0.648 4.998 4.350 0.000 0.000 0.302 133 T C 0.238 174.980 174.700 0.069 0.000 1.232 133 T CA 0.048 62.206 62.100 0.097 0.000 1.009 133 T CB 1.577 70.469 68.868 0.040 0.000 1.254 133 T HN 0.599 nan 8.240 nan 0.000 0.504 134 N N 1.085 119.815 118.700 0.051 0.000 2.171 134 N HA 0.229 4.969 4.740 0.000 0.000 0.212 134 N C -0.460 175.076 175.510 0.044 0.000 1.184 134 N CA 0.005 53.078 53.050 0.039 0.000 0.888 134 N CB 0.713 39.214 38.487 0.023 0.000 1.038 134 N HN 0.494 nan 8.380 nan 0.000 0.517 135 K N 1.003 121.446 120.400 0.072 0.000 2.118 135 K HA 0.124 4.444 4.320 0.000 0.000 0.267 135 K C 0.744 177.452 176.600 0.180 0.000 0.991 135 K CA -0.405 55.935 56.287 0.089 0.000 0.916 135 K CB 1.286 33.794 32.500 0.013 0.000 1.041 135 K HN 0.052 nan 8.250 nan 0.000 0.455 136 D N 1.224 121.714 120.400 0.149 0.000 2.380 136 D HA 0.001 4.641 4.640 0.000 0.000 0.212 136 D C -0.087 176.365 176.300 0.254 0.000 1.021 136 D CA 0.640 54.730 54.000 0.151 0.000 0.884 136 D CB 0.630 41.476 40.800 0.076 0.000 1.001 136 D HN 0.175 nan 8.370 nan 0.000 0.506 137 K N 0.567 121.069 120.400 0.171 0.000 2.536 137 K HA 0.464 4.784 4.320 0.000 0.000 0.269 137 K C -0.731 175.658 176.600 -0.351 0.000 0.965 137 K CA -0.858 55.443 56.287 0.024 0.000 0.860 137 K CB 3.259 35.723 32.500 -0.061 0.000 1.423 137 K HN 0.023 nan 8.250 nan 0.000 0.438 138 V N -1.258 118.306 119.914 -0.583 0.000 2.864 138 V HA 0.661 4.781 4.120 0.000 0.000 0.314 138 V C -1.190 174.629 176.094 -0.458 0.000 1.073 138 V CA -0.766 61.224 62.300 -0.517 0.000 0.956 138 V CB 1.742 33.126 31.823 -0.731 0.000 1.023 138 V HN 0.783 nan 8.190 nan 0.000 0.435 139 H N 3.327 122.464 119.070 0.112 0.000 2.658 139 H HA 0.713 5.269 4.556 0.000 0.000 0.337 139 H C -2.773 172.644 175.328 0.147 0.000 1.009 139 H CA -1.469 54.626 56.048 0.078 0.000 1.231 139 H CB 2.341 32.144 29.762 0.069 0.000 1.508 139 H HN 0.666 nan 8.280 nan 0.000 0.517 140 P HA 0.141 nan 4.420 nan 0.000 0.283 140 P C -1.152 175.957 177.300 -0.318 0.000 1.278 140 P CA -0.766 61.907 63.100 -0.712 0.000 0.834 140 P CB 1.611 32.633 31.700 -1.130 0.000 1.150 141 Y N -0.565 119.509 120.300 -0.377 0.000 2.420 141 Y HA 0.689 5.239 4.550 0.000 0.000 0.334 141 Y C -1.085 174.656 175.900 -0.266 0.000 1.094 141 Y CA -1.487 56.376 58.100 -0.396 0.000 1.126 141 Y CB 0.716 38.908 38.460 -0.446 0.000 1.217 141 Y HN 0.111 nan 8.280 nan 0.000 0.462 142 L N 3.777 124.976 121.223 -0.039 0.000 2.322 142 L HA 0.448 4.788 4.340 0.000 0.000 0.281 142 L C -0.331 176.617 176.870 0.131 0.000 1.014 142 L CA -0.895 53.908 54.840 -0.061 0.000 0.815 142 L CB 2.114 44.024 42.059 -0.248 0.000 1.247 142 L HN 0.774 nan 8.230 nan 0.000 0.421 143 T N 4.750 119.426 114.554 0.204 0.000 2.749 143 T HA 0.493 4.843 4.350 0.000 0.000 0.295 143 T C -0.023 174.891 174.700 0.357 0.000 0.936 143 T CA -0.219 62.089 62.100 0.346 0.000 1.060 143 T CB 0.293 69.443 68.868 0.469 0.000 0.904 143 T HN 0.256 nan 8.240 nan 0.000 0.500 144 L N 3.636 125.067 121.223 0.347 0.000 2.334 144 L HA 0.664 5.004 4.340 0.000 0.000 0.276 144 L C -1.008 176.115 176.870 0.422 0.000 1.014 144 L CA -1.167 53.889 54.840 0.361 0.000 0.815 144 L CB 1.397 43.657 42.059 0.334 0.000 1.268 144 L HN 0.609 nan 8.230 nan 0.000 0.428 145 Y N 3.938 124.254 120.300 0.028 0.000 2.275 145 Y HA 0.359 4.909 4.550 -0.000 0.000 0.319 145 Y C -2.548 173.209 175.900 -0.238 0.000 1.204 145 Y CA -1.480 56.511 58.100 -0.180 0.000 1.136 145 Y CB 1.726 40.173 38.460 -0.022 0.000 1.228 145 Y HN 0.361 nan 8.280 nan 0.000 0.413 146 P HA 0.398 nan 4.420 nan 0.000 0.276 146 P C -0.925 176.138 177.300 -0.396 0.000 1.252 146 P CA -0.469 62.329 63.100 -0.504 0.000 0.802 146 P CB 1.359 32.734 31.700 -0.542 0.000 1.035 147 A N 3.145 125.861 122.820 -0.174 0.000 2.666 147 A HA 0.448 4.768 4.320 0.000 0.000 0.301 147 A C 0.653 178.182 177.584 -0.092 0.000 1.470 147 A CA -0.452 51.539 52.037 -0.077 0.000 1.159 147 A CB -1.520 17.470 19.000 -0.016 0.000 1.116 147 A HN 0.539 nan 8.150 nan 0.000 0.548 148 I N 0.404 120.905 120.570 -0.115 0.000 2.534 148 I HA 0.686 4.856 4.170 0.000 0.000 0.288 148 I C -2.903 173.215 176.117 0.002 0.000 1.077 148 I CA -2.205 59.057 61.300 -0.064 0.000 1.051 148 I CB 1.921 39.862 38.000 -0.097 0.000 1.234 148 I HN 0.217 nan 8.210 nan 0.000 0.425 152 A N 0.247 123.099 122.820 0.053 0.000 2.407 152 A HA 0.676 4.996 4.320 0.000 0.000 0.257 152 A C 1.340 179.086 177.584 0.269 0.000 1.131 152 A CA 0.860 52.976 52.037 0.132 0.000 0.803 152 A CB -0.260 18.824 19.000 0.141 0.000 1.083 152 A HN 1.987 nan 8.150 nan 0.000 0.512 153 S N -1.308 114.584 115.700 0.320 0.000 2.758 153 S HA 0.554 5.024 4.470 0.000 0.000 0.292 153 S C 1.098 175.906 174.600 0.347 0.000 1.131 153 S CA -0.372 58.088 58.200 0.434 0.000 0.997 153 S CB 0.444 63.773 63.200 0.216 0.000 1.111 153 S HN 0.556 nan 8.310 nan 0.000 0.552 154 L N 0.561 121.745 121.223 -0.064 0.000 1.944 154 L HA -0.178 4.162 4.340 0.000 0.000 0.218 154 L C 2.712 179.581 176.870 -0.003 0.000 1.075 154 L CA 2.275 56.898 54.840 -0.361 0.000 0.767 154 L CB -0.725 41.088 42.059 -0.410 0.000 0.890 154 L HN 0.865 nan 8.230 nan 0.000 0.434 155 D N -0.217 120.203 120.400 0.034 0.000 2.149 155 D HA -0.153 4.487 4.640 0.000 0.000 0.198 155 D C 2.107 178.463 176.300 0.093 0.000 0.990 155 D CA 1.415 55.457 54.000 0.070 0.000 0.839 155 D CB 0.302 41.132 40.800 0.050 0.000 0.948 155 D HN 0.130 nan 8.370 nan 0.000 0.460 156 V N 1.518 121.498 119.914 0.110 0.000 2.295 156 V HA -0.225 3.895 4.120 0.000 0.000 0.246 156 V C 2.762 178.945 176.094 0.148 0.000 1.049 156 V CA 1.847 64.215 62.300 0.114 0.000 1.024 156 V CB -0.893 31.002 31.823 0.119 0.000 0.648 156 V HN 0.242 nan 8.190 nan 0.000 0.447 157 A N -0.094 122.875 122.820 0.248 0.000 1.902 157 A HA -0.149 4.171 4.320 0.000 0.000 0.217 157 A C 2.199 180.017 177.584 0.390 0.000 1.181 157 A CA 1.867 54.124 52.037 0.366 0.000 0.623 157 A CB -0.542 18.838 19.000 0.632 0.000 0.818 157 A HN 0.497 nan 8.150 nan 0.000 0.443 158 I N -0.025 120.731 120.570 0.309 0.000 2.179 158 I HA -0.262 3.908 4.170 0.000 0.000 0.242 158 I C 3.120 179.309 176.117 0.120 0.000 1.088 158 I CA 1.750 63.154 61.300 0.173 0.000 1.357 158 I CB -0.442 37.594 38.000 0.060 0.000 1.051 158 I HN 0.439 nan 8.210 nan 0.000 0.409 159 K N 1.082 121.539 120.400 0.094 0.000 2.097 159 K HA -0.098 4.222 4.320 0.000 0.000 0.206 159 K C 2.172 178.800 176.600 0.047 0.000 1.049 159 K CA 1.595 57.916 56.287 0.057 0.000 0.933 159 K CB -1.877 30.650 32.500 0.046 0.000 0.717 159 K HN 0.557 nan 8.250 nan 0.000 0.442 160 G N -1.261 107.567 108.800 0.046 0.000 2.422 160 G HA2 -0.123 3.837 3.960 0.000 0.000 0.218 160 G HA3 -0.123 3.837 3.960 0.000 0.000 0.218 160 G C 1.687 176.545 174.900 -0.070 0.000 1.140 160 G CA 0.934 46.013 45.100 -0.035 0.000 0.775 160 G HN 0.565 nan 8.290 nan 0.000 0.545 161 Y N 1.147 121.437 120.300 -0.017 0.000 2.337 161 Y HA 0.229 4.779 4.550 -0.000 0.000 0.293 161 Y C 3.015 178.898 175.900 -0.028 0.000 1.123 161 Y CA 0.336 58.421 58.100 -0.026 0.000 1.201 161 Y CB -0.193 38.245 38.460 -0.036 0.000 1.011 161 Y HN 0.253 nan 8.280 nan 0.000 0.545 162 A N 1.412 124.307 122.820 0.124 0.000 1.881 162 A HA -0.258 4.062 4.320 0.000 0.000 0.219 162 A C 0.075 177.689 177.584 0.051 0.000 1.215 162 A CA 2.367 54.440 52.037 0.059 0.000 0.648 162 A CB -2.069 16.949 19.000 0.030 0.000 0.832 162 A HN 0.333 nan 8.150 nan 0.000 0.455 163 P HA -0.122 nan 4.420 nan 0.000 0.218 163 P C 1.571 178.902 177.300 0.052 0.000 1.149 163 P CA 1.083 64.201 63.100 0.030 0.000 0.817 163 P CB -0.196 31.509 31.700 0.008 0.000 0.785 164 L N -1.030 120.234 121.223 0.068 0.000 2.056 164 L HA -0.114 4.226 4.340 0.000 0.000 0.207 164 L C 2.868 179.835 176.870 0.162 0.000 1.078 164 L CA 1.174 56.090 54.840 0.126 0.000 0.749 164 L CB -0.952 41.177 42.059 0.118 0.000 0.901 164 L HN -0.120 nan 8.230 nan 0.000 0.433 165 L N -0.779 120.519 121.223 0.125 0.000 2.083 165 L HA -0.165 4.175 4.340 0.000 0.000 0.209 165 L C 2.726 179.630 176.870 0.056 0.000 1.083 165 L CA 0.949 55.831 54.840 0.069 0.000 0.752 165 L CB -0.550 41.524 42.059 0.024 0.000 0.899 165 L HN 0.267 nan 8.230 nan 0.000 0.433 166 E N 0.400 120.637 120.200 0.061 0.000 2.072 166 E HA -0.234 4.116 4.350 0.000 0.000 0.191 166 E C 2.066 178.728 176.600 0.103 0.000 0.985 166 E CA 0.991 57.425 56.400 0.056 0.000 0.801 166 E CB -0.131 29.593 29.700 0.041 0.000 0.750 166 E HN 0.398 nan 8.360 nan 0.000 0.452 167 K N 0.877 121.361 120.400 0.141 0.000 2.063 167 K HA -0.137 4.183 4.320 0.000 0.000 0.208 167 K C 2.112 178.938 176.600 0.377 0.000 1.048 167 K CA 1.352 57.774 56.287 0.225 0.000 0.928 167 K CB -0.087 32.488 32.500 0.126 0.000 0.713 167 K HN 0.058 nan 8.250 nan 0.000 0.442 168 A N 1.453 124.460 122.820 0.311 0.000 1.902 168 A HA -0.189 4.131 4.320 0.000 0.000 0.217 168 A C 1.895 179.522 177.584 0.070 0.000 1.181 168 A CA 1.798 53.896 52.037 0.102 0.000 0.623 168 A CB -0.370 18.568 19.000 -0.102 0.000 0.818 168 A HN 0.352 nan 8.150 nan 0.000 0.443 169 K N -0.201 120.234 120.400 0.059 0.000 2.057 169 K HA -0.047 4.273 4.320 0.000 0.000 0.207 169 K C 2.271 178.903 176.600 0.054 0.000 1.049 169 K CA 1.131 57.434 56.287 0.026 0.000 0.931 169 K CB -0.344 32.162 32.500 0.010 0.000 0.714 169 K HN 0.435 nan 8.250 nan 0.000 0.440 170 A N 1.069 123.953 122.820 0.107 0.000 1.933 170 A HA -0.169 4.151 4.320 0.000 0.000 0.218 170 A C 1.352 178.952 177.584 0.026 0.000 1.175 170 A CA 1.490 53.569 52.037 0.069 0.000 0.628 170 A CB -0.599 18.459 19.000 0.097 0.000 0.814 170 A HN 0.306 nan 8.150 nan 0.000 0.444 171 H N -0.352 118.752 119.070 0.057 0.000 2.533 171 H HA 0.152 4.708 4.556 -0.000 0.000 0.271 171 H C 0.059 175.374 175.328 -0.021 0.000 1.000 171 H CA 0.390 56.465 56.048 0.045 0.000 1.149 171 H CB 0.047 29.905 29.762 0.161 0.000 1.375 171 H HN 0.459 nan 8.280 nan 0.000 0.582 172 N N 0.402 119.133 118.700 0.051 0.000 2.754 172 N HA -0.158 4.582 4.740 0.000 0.000 0.248 172 N C -0.889 174.592 175.510 -0.049 0.000 1.093 172 N CA 0.348 53.393 53.050 -0.009 0.000 0.699 172 N CB -1.332 37.146 38.487 -0.016 0.000 1.016 172 N HN 0.272 nan 8.380 nan 0.000 0.552 173 I N 1.097 121.611 120.570 -0.093 0.000 2.533 173 I HA -0.003 4.167 4.170 0.000 0.000 0.284 173 I C 2.018 178.037 176.117 -0.163 0.000 1.109 173 I CA 0.187 61.373 61.300 -0.190 0.000 1.412 173 I CB 0.729 38.525 38.000 -0.339 0.000 1.396 173 I HN -0.003 nan 8.210 nan 0.000 0.543 174 R N 4.439 124.855 120.500 -0.140 0.000 2.148 174 R HA 0.172 4.512 4.340 0.000 0.000 0.223 174 R C 0.366 176.486 176.300 -0.300 0.000 1.088 174 R CA 0.464 56.493 56.100 -0.118 0.000 0.985 174 R CB -0.176 30.158 30.300 0.056 0.000 0.880 174 R HN 0.714 nan 8.270 nan 0.000 0.451 175 A N 0.129 122.684 122.820 -0.442 0.000 2.589 175 A HA 0.537 4.857 4.320 0.000 0.000 0.296 175 A C -0.866 176.485 177.584 -0.389 0.000 1.062 175 A CA -0.642 51.043 52.037 -0.586 0.000 0.686 175 A CB 1.613 19.860 19.000 -1.254 0.000 1.282 175 A HN -0.021 nan 8.150 nan 0.000 0.404 176 V N -1.126 118.584 119.914 -0.341 0.000 3.078 176 V HA 0.886 5.006 4.120 0.000 0.000 0.311 176 V C -0.701 175.244 176.094 -0.248 0.000 1.138 176 V CA -0.901 61.277 62.300 -0.204 0.000 1.007 176 V CB 1.856 33.583 31.823 -0.160 0.000 1.045 176 V HN 1.122 nan 8.190 nan 0.000 0.432 177 K N 2.120 122.463 120.400 -0.095 0.000 2.292 177 K HA 0.809 5.129 4.320 0.000 0.000 0.257 177 K C -0.822 175.788 176.600 0.016 0.000 0.940 177 K CA -0.593 55.609 56.287 -0.140 0.000 0.811 177 K CB 2.107 34.573 32.500 -0.056 0.000 1.120 177 K HN 1.215 nan 8.250 nan 0.000 0.428 178 V N 0.158 120.021 119.914 -0.085 0.000 2.994 178 V HA 0.722 4.842 4.120 0.000 0.000 0.318 178 V C -0.620 175.485 176.094 0.018 0.000 1.085 178 V CA -0.766 61.490 62.300 -0.074 0.000 0.998 178 V CB 1.356 32.853 31.823 -0.542 0.000 1.063 178 V HN 0.896 nan 8.190 nan 0.000 0.447 179 C N 1.052 120.493 119.300 0.236 0.000 2.667 179 C HA 0.771 5.231 4.460 0.000 0.000 0.323 179 C C 0.015 175.162 174.990 0.262 0.000 1.214 179 C CA -0.655 58.483 59.018 0.200 0.000 1.721 179 C CB 1.564 29.443 27.740 0.232 0.000 2.275 179 C HN 0.811 nan 8.230 nan 0.000 0.491 180 V N 4.420 124.372 119.914 0.062 0.000 2.348 180 V HA 0.274 4.394 4.120 0.000 0.000 0.270 180 V C -1.841 174.162 176.094 -0.152 0.000 1.037 180 V CA -1.121 61.147 62.300 -0.054 0.000 0.872 180 V CB 1.078 32.855 31.823 -0.077 0.000 1.002 180 V HN 0.775 nan 8.190 nan 0.000 0.464 181 P HA 0.041 nan 4.420 nan 0.000 0.261 181 P C 1.188 178.316 177.300 -0.288 0.000 1.173 181 P CA 0.355 63.364 63.100 -0.152 0.000 0.760 181 P CB 1.017 32.612 31.700 -0.175 0.000 0.783 182 I N 3.193 123.655 120.570 -0.180 0.000 2.068 182 I HA -0.307 3.863 4.170 0.000 0.000 0.238 182 I C 2.099 178.096 176.117 -0.201 0.000 1.046 182 I CA 1.997 63.193 61.300 -0.173 0.000 1.306 182 I CB -0.673 37.258 38.000 -0.116 0.000 1.023 182 I HN 0.395 nan 8.210 nan 0.000 0.399 183 K N 1.093 121.391 120.400 -0.170 0.000 2.555 183 K HA 0.153 4.473 4.320 0.000 0.000 0.193 183 K C 0.557 177.017 176.600 -0.234 0.000 1.032 183 K CA -0.037 56.156 56.287 -0.157 0.000 1.004 183 K CB -0.109 32.335 32.500 -0.093 0.000 0.804 183 K HN 0.307 nan 8.250 nan 0.000 0.496 184 A N 2.518 125.086 122.820 -0.420 0.000 2.477 184 A HA 0.009 4.329 4.320 0.000 0.000 0.246 184 A C 0.058 177.325 177.584 -0.530 0.000 1.078 184 A CA -0.214 51.392 52.037 -0.719 0.000 0.770 184 A CB 0.072 18.087 19.000 -1.641 0.000 1.011 184 A HN 0.344 nan 8.150 nan 0.000 0.494 185 D N 0.814 121.038 120.400 -0.294 0.000 2.491 185 D HA 0.110 4.750 4.640 0.000 0.000 0.228 185 D C -0.523 175.839 176.300 0.104 0.000 1.183 185 D CA -0.527 53.428 54.000 -0.076 0.000 0.827 185 D CB -0.049 40.754 40.800 0.005 0.000 0.989 185 D HN 0.443 nan 8.370 nan 0.000 0.494 186 W N 2.261 123.554 121.300 -0.012 0.000 2.223 186 W HA 0.231 4.891 4.660 -0.000 0.000 0.334 186 W C 1.102 177.650 176.519 0.049 0.000 1.334 186 W CA -1.522 55.832 57.345 0.013 0.000 1.246 186 W CB -0.324 29.136 29.460 -0.000 0.000 1.184 186 W HN 0.024 nan 8.180 nan 0.000 0.563 187 S N 0.320 116.189 115.700 0.283 0.000 2.596 187 S HA 0.047 4.517 4.470 0.000 0.000 0.260 187 S C 1.453 176.207 174.600 0.258 0.000 1.336 187 S CA 0.291 58.616 58.200 0.208 0.000 0.993 187 S CB 0.787 64.071 63.200 0.140 0.000 0.923 187 S HN 0.530 nan 8.310 nan 0.000 0.567 188 T N -0.986 113.710 114.554 0.236 0.000 2.833 188 T HA -0.058 4.292 4.350 0.000 0.000 0.269 188 T C 1.479 176.305 174.700 0.209 0.000 1.054 188 T CA 0.770 63.026 62.100 0.260 0.000 1.135 188 T CB -0.362 68.603 68.868 0.161 0.000 0.869 188 T HN 0.488 nan 8.240 nan 0.000 0.466 189 K N 1.404 121.897 120.400 0.154 0.000 2.148 189 K HA 0.063 4.383 4.320 0.000 0.000 0.204 189 K C 2.298 178.996 176.600 0.162 0.000 1.050 189 K CA 1.111 57.475 56.287 0.128 0.000 0.942 189 K CB -0.304 32.243 32.500 0.077 0.000 0.724 189 K HN 0.643 nan 8.250 nan 0.000 0.446 190 E N 0.274 120.577 120.200 0.172 0.000 2.152 190 E HA -0.082 4.268 4.350 0.000 0.000 0.192 190 E C 1.939 178.699 176.600 0.267 0.000 0.983 190 E CA 0.627 57.118 56.400 0.153 0.000 0.818 190 E CB 0.077 29.826 29.700 0.081 0.000 0.758 190 E HN -0.063 nan 8.360 nan 0.000 0.467 191 V N 1.460 121.596 119.914 0.370 0.000 2.358 191 V HA -0.257 3.863 4.120 0.000 0.000 0.246 191 V C 2.344 178.678 176.094 0.400 0.000 1.047 191 V CA 1.815 64.405 62.300 0.482 0.000 1.035 191 V CB -0.658 31.482 31.823 0.527 0.000 0.658 191 V HN 0.304 nan 8.190 nan 0.000 0.452 192 A N -0.551 122.448 122.820 0.298 0.000 1.877 192 A HA -0.284 4.036 4.320 0.000 0.000 0.216 192 A C 2.178 179.871 177.584 0.181 0.000 1.186 192 A CA 2.223 54.388 52.037 0.213 0.000 0.620 192 A CB -0.822 18.273 19.000 0.158 0.000 0.822 192 A HN 0.669 nan 8.150 nan 0.000 0.443 193 Y N -1.034 119.314 120.300 0.080 0.000 2.097 193 Y HA -0.307 4.243 4.550 0.000 0.000 0.282 193 Y C 2.230 178.148 175.900 0.030 0.000 1.152 193 Y CA 2.126 60.242 58.100 0.027 0.000 1.136 193 Y CB -0.938 37.516 38.460 -0.010 0.000 0.975 193 Y HN 0.420 nan 8.280 nan 0.000 0.498 194 Y N 0.770 120.984 120.300 -0.144 0.000 2.069 194 Y HA -0.345 4.205 4.550 -0.000 0.000 0.278 194 Y C 2.123 177.883 175.900 -0.234 0.000 1.175 194 Y CA 2.458 60.398 58.100 -0.266 0.000 1.134 194 Y CB -0.812 37.588 38.460 -0.101 0.000 0.965 194 Y HN 0.236 nan 8.280 nan 0.000 0.498 195 L N -0.309 120.842 121.223 -0.120 0.000 2.141 195 L HA -0.186 4.154 4.340 0.000 0.000 0.209 195 L C 2.586 179.301 176.870 -0.259 0.000 1.094 195 L CA 1.318 56.013 54.840 -0.242 0.000 0.763 195 L CB -0.506 41.543 42.059 -0.017 0.000 0.908 195 L HN 0.191 nan 8.230 nan 0.000 0.437 196 R N -0.294 120.081 120.500 -0.208 0.000 2.092 196 R HA -0.114 4.226 4.340 0.000 0.000 0.231 196 R C 2.221 178.359 176.300 -0.270 0.000 1.119 196 R CA 0.877 56.865 56.100 -0.187 0.000 0.970 196 R CB -0.107 30.120 30.300 -0.123 0.000 0.864 196 R HN 0.337 nan 8.270 nan 0.000 0.440 197 E N 0.953 120.900 120.200 -0.423 0.000 2.047 197 E HA -0.148 4.202 4.350 0.000 0.000 0.191 197 E C 2.179 178.574 176.600 -0.341 0.000 0.987 197 E CA 0.994 57.146 56.400 -0.413 0.000 0.799 197 E CB -0.186 29.174 29.700 -0.567 0.000 0.752 197 E HN 0.334 nan 8.360 nan 0.000 0.449 198 L N 0.621 121.579 121.223 -0.442 0.000 2.017 198 L HA -0.171 4.169 4.340 0.000 0.000 0.208 198 L C 2.707 179.393 176.870 -0.306 0.000 1.073 198 L CA 1.107 55.700 54.840 -0.411 0.000 0.745 198 L CB -0.457 41.239 42.059 -0.605 0.000 0.894 198 L HN 0.065 nan 8.230 nan 0.000 0.432 199 R N 0.943 121.264 120.500 -0.298 0.000 2.105 199 R HA -0.118 4.222 4.340 0.000 0.000 0.239 199 R C 2.110 178.287 176.300 -0.205 0.000 1.135 199 R CA 1.702 57.640 56.100 -0.271 0.000 0.967 199 R CB -1.185 28.962 30.300 -0.255 0.000 0.861 199 R HN 0.304 nan 8.270 nan 0.000 0.442 200 G N 0.392 109.096 108.800 -0.160 0.000 2.418 200 G HA2 -0.196 3.764 3.960 0.000 0.000 0.217 200 G HA3 -0.196 3.764 3.960 0.000 0.000 0.217 200 G C 1.580 176.427 174.900 -0.088 0.000 1.158 200 G CA 0.996 46.040 45.100 -0.095 0.000 0.771 200 G HN 0.365 nan 8.290 nan 0.000 0.545 201 I N -0.082 120.418 120.570 -0.116 0.000 2.202 201 I HA -0.098 4.072 4.170 0.000 0.000 0.242 201 I C 2.545 178.614 176.117 -0.080 0.000 1.091 201 I CA 0.589 61.836 61.300 -0.087 0.000 1.368 201 I CB -0.164 37.781 38.000 -0.092 0.000 1.058 201 I HN 0.164 nan 8.210 nan 0.000 0.410 202 L N 0.680 121.834 121.223 -0.116 0.000 2.093 202 L HA 0.149 4.489 4.340 0.000 0.000 0.208 202 L C 1.045 177.855 176.870 -0.098 0.000 1.085 202 L CA 1.552 56.323 54.840 -0.114 0.000 0.755 202 L CB -0.780 41.179 42.059 -0.166 0.000 0.904 202 L HN 0.391 nan 8.230 nan 0.000 0.435 203 G N -1.786 106.954 108.800 -0.100 0.000 2.756 203 G HA2 -0.242 3.718 3.960 0.000 0.000 0.678 203 G HA3 -0.242 3.718 3.960 0.000 0.000 0.678 203 G C 0.115 174.956 174.900 -0.097 0.000 1.349 203 G CA 0.020 45.101 45.100 -0.032 0.000 0.847 203 G HN 0.376 nan 8.290 nan 0.000 0.548 204 H N -0.025 119.014 119.070 -0.052 0.000 2.549 204 H HA 0.117 4.673 4.556 -0.000 0.000 0.279 204 H C 0.946 176.250 175.328 -0.040 0.000 1.018 204 H CA 0.523 56.542 56.048 -0.048 0.000 1.175 204 H CB 0.639 30.378 29.762 -0.040 0.000 1.485 204 H HN 0.468 nan 8.280 nan 0.000 0.543 205 D N 0.699 121.120 120.400 0.035 0.000 2.354 205 D HA 0.011 4.651 4.640 0.000 0.000 0.209 205 D C 0.386 176.672 176.300 -0.024 0.000 1.015 205 D CA 0.531 54.538 54.000 0.012 0.000 0.867 205 D CB 0.651 41.452 40.800 0.002 0.000 0.933 205 D HN 0.121 nan 8.370 nan 0.000 0.520 206 T N 1.465 115.979 114.554 -0.065 0.000 2.794 206 T HA 0.195 4.545 4.350 0.000 0.000 0.280 206 T C 0.092 174.703 174.700 -0.148 0.000 0.987 206 T CA -0.800 61.232 62.100 -0.112 0.000 0.993 206 T CB 2.446 71.233 68.868 -0.135 0.000 0.939 206 T HN -0.162 nan 8.240 nan 0.000 0.449 211 D N 2.431 122.757 120.400 -0.124 0.000 2.349 211 D HA 0.425 5.065 4.640 0.000 0.000 0.232 211 D C -0.189 176.006 176.300 -0.175 0.000 1.071 211 D CA -0.214 53.775 54.000 -0.018 0.000 0.832 211 D CB 1.460 42.290 40.800 0.050 0.000 1.086 211 D HN 0.549 nan 8.370 nan 0.000 0.504 212 Y N 2.991 123.303 120.300 0.020 0.000 2.466 212 Y HA 0.226 4.776 4.550 -0.000 0.000 0.272 212 Y C 1.317 177.134 175.900 -0.138 0.000 1.169 212 Y CA -0.189 57.904 58.100 -0.012 0.000 1.285 212 Y CB 0.012 38.537 38.460 0.108 0.000 1.078 212 Y HN 0.395 nan 8.280 nan 0.000 0.523 213 L N 0.108 121.281 121.223 -0.084 0.000 3.739 213 L HA -0.369 3.971 4.340 0.000 0.000 0.442 213 L C -0.704 176.171 176.870 0.009 0.000 1.241 213 L CA 0.187 54.970 54.840 -0.096 0.000 0.819 213 L CB -2.411 39.609 42.059 -0.064 0.000 1.679 213 L HN 0.467 nan 8.230 nan 0.000 0.889 214 Y N -2.050 118.303 120.300 0.088 0.000 3.225 214 Y HA -0.308 4.242 4.550 -0.000 0.000 0.211 214 Y C 1.777 177.662 175.900 -0.025 0.000 1.223 214 Y CA 1.381 59.530 58.100 0.082 0.000 1.284 214 Y CB -1.430 37.085 38.460 0.092 0.000 1.367 214 Y HN 0.657 nan 8.280 nan 0.000 0.566 215 R N -1.422 119.008 120.500 -0.117 0.000 2.297 215 R HA 0.226 4.566 4.340 0.000 0.000 0.197 215 R C -0.269 175.801 176.300 -0.384 0.000 0.943 215 R CA 0.346 56.250 56.100 -0.326 0.000 1.038 215 R CB 0.212 30.179 30.300 -0.555 0.000 0.957 215 R HN 0.188 nan 8.270 nan 0.000 0.484 216 F N 0.457 120.461 119.950 0.090 0.000 2.523 216 F HA 0.373 4.900 4.527 -0.000 0.000 0.329 216 F C 1.212 177.061 175.800 0.082 0.000 1.061 216 F CA -0.938 57.097 58.000 0.059 0.000 0.967 216 F CB 2.158 41.163 39.000 0.009 0.000 1.218 216 F HN -0.042 nan 8.300 nan 0.000 0.480 217 T N -4.196 110.528 114.554 0.283 0.000 3.046 217 T HA 0.157 4.507 4.350 0.000 0.000 0.270 217 T C -0.541 174.252 174.700 0.155 0.000 0.920 217 T CA -0.104 62.110 62.100 0.191 0.000 0.874 217 T CB -0.059 68.894 68.868 0.141 0.000 1.214 217 T HN 0.373 nan 8.240 nan 0.000 0.536 218 D N 1.817 122.292 120.400 0.124 0.000 2.441 218 D HA 0.251 4.891 4.640 0.000 0.000 0.231 218 D C 1.194 177.480 176.300 -0.023 0.000 1.073 218 D CA -1.151 52.871 54.000 0.036 0.000 0.850 218 D CB 0.568 41.351 40.800 -0.028 0.000 1.062 218 D HN 0.372 nan 8.370 nan 0.000 0.524 219 W N 3.853 125.155 121.300 0.003 0.000 2.325 219 W HA -0.271 4.389 4.660 0.000 0.000 0.299 219 W C 0.751 177.239 176.519 -0.051 0.000 1.215 219 W CA 0.472 57.786 57.345 -0.051 0.000 1.244 219 W CB -1.084 28.358 29.460 -0.029 0.000 1.140 219 W HN 0.503 nan 8.180 nan 0.000 0.523 220 Y N 2.284 121.821 120.300 -1.272 0.000 2.145 220 Y HA -0.261 4.289 4.550 -0.000 0.000 0.286 220 Y C 2.972 178.548 175.900 -0.539 0.000 1.145 220 Y CA 3.113 60.466 58.100 -1.244 0.000 1.148 220 Y CB -0.769 36.958 38.460 -1.223 0.000 0.981 220 Y HN 0.097 nan 8.280 nan 0.000 0.507 221 E N -0.678 119.368 120.200 -0.258 0.000 2.077 221 E HA -0.193 4.157 4.350 0.000 0.000 0.193 221 E C 2.091 178.450 176.600 -0.402 0.000 0.989 221 E CA 1.765 58.026 56.400 -0.232 0.000 0.800 221 E CB -0.204 29.413 29.700 -0.138 0.000 0.746 221 E HN 0.358 nan 8.360 nan 0.000 0.452 222 V N 1.219 120.843 119.914 -0.483 0.000 2.343 222 V HA -0.259 3.861 4.120 0.000 0.000 0.247 222 V C 2.454 178.322 176.094 -0.378 0.000 1.051 222 V CA 1.742 63.669 62.300 -0.621 0.000 1.036 222 V CB -0.783 30.725 31.823 -0.525 0.000 0.654 222 V HN 0.445 nan 8.190 nan 0.000 0.451 223 A N 0.120 122.785 122.820 -0.258 0.000 1.902 223 A HA -0.271 4.049 4.320 0.000 0.000 0.217 223 A C 2.408 179.843 177.584 -0.249 0.000 1.181 223 A CA 2.117 54.047 52.037 -0.178 0.000 0.623 223 A CB -0.588 18.370 19.000 -0.071 0.000 0.818 223 A HN 0.490 nan 8.150 nan 0.000 0.443 224 R N -0.864 119.418 120.500 -0.363 0.000 2.105 224 R HA -0.149 4.191 4.340 0.000 0.000 0.239 224 R C 2.037 178.231 176.300 -0.177 0.000 1.135 224 R CA 1.675 57.603 56.100 -0.287 0.000 0.967 224 R CB -0.396 29.722 30.300 -0.302 0.000 0.861 224 R HN 0.457 nan 8.270 nan 0.000 0.442 225 L N 1.003 122.104 121.223 -0.203 0.000 1.961 225 L HA -0.133 4.207 4.340 0.000 0.000 0.210 225 L C 2.013 178.833 176.870 -0.083 0.000 1.072 225 L CA 1.748 56.508 54.840 -0.133 0.000 0.749 225 L CB -0.690 41.240 42.059 -0.214 0.000 0.889 225 L HN 0.229 nan 8.230 nan 0.000 0.432 226 L N -0.087 121.063 121.223 -0.122 0.000 2.042 226 L HA -0.245 4.095 4.340 0.000 0.000 0.210 226 L C 2.353 179.201 176.870 -0.037 0.000 1.076 226 L CA 1.396 56.200 54.840 -0.059 0.000 0.749 226 L CB -0.998 41.014 42.059 -0.077 0.000 0.893 226 L HN 0.409 nan 8.230 nan 0.000 0.432 227 N N -0.055 118.609 118.700 -0.060 0.000 2.223 227 N HA -0.147 4.593 4.740 0.000 0.000 0.185 227 N C 2.083 177.576 175.510 -0.028 0.000 1.016 227 N CA 1.659 54.682 53.050 -0.044 0.000 0.863 227 N CB -0.275 38.175 38.487 -0.062 0.000 0.983 227 N HN 0.393 nan 8.380 nan 0.000 0.429 228 S N 0.535 116.218 115.700 -0.029 0.000 2.481 228 S HA -0.038 4.432 4.470 0.000 0.000 0.231 228 S C 1.432 176.039 174.600 0.012 0.000 0.996 228 S CA 0.305 58.501 58.200 -0.007 0.000 0.942 228 S CB -0.509 62.690 63.200 -0.002 0.000 0.768 228 S HN 0.497 nan 8.310 nan 0.000 0.520 229 I N -2.488 118.092 120.570 0.016 0.000 3.654 229 I HA 0.463 4.633 4.170 0.000 0.000 0.337 229 I C 1.074 177.204 176.117 0.022 0.000 1.568 229 I CA -0.491 60.826 61.300 0.028 0.000 1.115 229 I CB 0.116 38.147 38.000 0.051 0.000 1.300 229 I HN -0.021 nan 8.210 nan 0.000 0.471 230 E N 2.577 122.783 120.200 0.011 0.000 2.110 230 E HA -0.226 4.124 4.350 0.000 0.000 0.193 230 E C 1.365 177.975 176.600 0.017 0.000 0.988 230 E CA 1.850 58.254 56.400 0.006 0.000 0.804 230 E CB -0.046 29.653 29.700 -0.002 0.000 0.745 230 E HN 0.745 nan 8.360 nan 0.000 0.458 231 D N 0.964 121.376 120.400 0.020 0.000 2.265 231 D HA -0.199 4.441 4.640 0.000 0.000 0.208 231 D C 1.837 178.188 176.300 0.085 0.000 0.977 231 D CA 0.762 54.781 54.000 0.031 0.000 0.871 231 D CB -0.285 40.525 40.800 0.017 0.000 0.925 231 D HN 0.276 nan 8.370 nan 0.000 0.485 232 L N 0.076 121.343 121.223 0.074 0.000 2.478 232 L HA -0.012 4.328 4.340 0.000 0.000 0.223 232 L C 0.409 177.322 176.870 0.070 0.000 1.140 232 L CA 0.434 55.323 54.840 0.082 0.000 0.842 232 L CB -0.672 41.383 42.059 -0.006 0.000 0.953 232 L HN -0.042 nan 8.230 nan 0.000 0.452 233 E N 0.505 120.742 120.200 0.061 0.000 2.360 233 E HA -0.222 4.128 4.350 0.000 0.000 0.238 233 E C -0.228 176.361 176.600 -0.018 0.000 1.186 233 E CA -0.013 56.407 56.400 0.034 0.000 0.719 233 E CB -1.891 27.870 29.700 0.102 0.000 1.236 233 E HN 0.462 nan 8.360 nan 0.000 0.386 234 L N 0.199 121.400 121.223 -0.037 0.000 2.483 234 L HA 0.005 4.345 4.340 0.000 0.000 0.276 234 L C 1.636 178.476 176.870 -0.051 0.000 1.213 234 L CA 0.169 54.971 54.840 -0.063 0.000 0.843 234 L CB 0.041 42.077 42.059 -0.039 0.000 1.107 234 L HN 0.161 nan 8.230 nan 0.000 0.487 235 Y N 3.302 123.484 120.300 -0.195 0.000 2.163 235 Y HA -0.144 4.406 4.550 -0.000 0.000 0.288 235 Y C 0.535 176.411 175.900 -0.040 0.000 1.136 235 Y CA 1.175 59.179 58.100 -0.159 0.000 1.147 235 Y CB 0.327 38.617 38.460 -0.284 0.000 0.987 235 Y HN 0.509 nan 8.280 nan 0.000 0.509 236 F N -1.889 118.134 119.950 0.122 0.000 2.741 236 F HA 0.751 5.278 4.527 -0.000 0.000 0.313 236 F C -1.592 174.272 175.800 0.108 0.000 1.153 236 F CA -2.264 55.779 58.000 0.071 0.000 0.931 236 F CB 0.601 39.692 39.000 0.151 0.000 1.335 236 F HN -0.214 nan 8.300 nan 0.000 0.460 237 A N 1.441 124.614 122.820 0.588 0.000 2.310 237 A HA 0.598 4.918 4.320 0.000 0.000 0.304 237 A C -0.866 176.957 177.584 0.398 0.000 1.231 237 A CA -0.440 51.928 52.037 0.551 0.000 0.799 237 A CB 0.614 19.793 19.000 0.299 0.000 1.162 237 A HN 0.871 nan 8.150 nan 0.000 0.486 238 E N 2.385 122.855 120.200 0.451 0.000 2.202 238 E HA 0.550 4.900 4.350 0.000 0.000 0.272 238 E C 0.347 177.027 176.600 0.133 0.000 0.951 238 E CA -0.115 56.371 56.400 0.143 0.000 0.813 238 E CB 1.302 31.050 29.700 0.080 0.000 1.151 238 E HN 1.818 nan 8.360 nan 0.000 0.398 239 A N 2.862 125.639 122.820 -0.070 0.000 2.560 239 A HA -0.229 4.091 4.320 0.000 0.000 0.299 239 A C 0.951 178.457 177.584 -0.131 0.000 1.484 239 A CA 1.416 53.175 52.037 -0.464 0.000 0.749 239 A CB -2.565 15.715 19.000 -1.201 0.000 1.072 239 A HN 0.853 nan 8.150 nan 0.000 0.426 240 T N -1.991 112.628 114.554 0.108 0.000 2.781 240 T HA 0.366 4.716 4.350 0.000 0.000 0.252 240 T C 1.061 175.913 174.700 0.254 0.000 1.039 240 T CA 1.127 63.325 62.100 0.163 0.000 1.147 240 T CB -0.122 68.730 68.868 -0.026 0.000 0.865 240 T HN 0.598 nan 8.240 nan 0.000 0.423 241 L N 1.235 122.554 121.223 0.160 0.000 2.365 241 L HA 0.439 4.779 4.340 0.000 0.000 0.267 241 L C 0.204 177.369 176.870 0.492 0.000 1.033 241 L CA -1.482 53.494 54.840 0.227 0.000 0.802 241 L CB 0.856 42.900 42.059 -0.026 0.000 1.267 241 L HN 0.120 nan 8.230 nan 0.000 0.457 242 Q N 0.399 120.445 119.800 0.411 0.000 2.349 242 Q HA -0.087 4.253 4.340 0.000 0.000 0.287 242 Q C 0.888 177.181 176.000 0.487 0.000 1.044 242 Q CA 0.417 56.457 55.803 0.395 0.000 0.918 242 Q CB 0.275 29.148 28.738 0.225 0.000 1.242 242 Q HN 0.499 nan 8.270 nan 0.000 0.405 243 H N 2.245 121.479 119.070 0.274 0.000 2.457 243 H HA -0.141 4.415 4.556 -0.000 0.000 0.297 243 H C 0.129 175.607 175.328 0.250 0.000 1.092 243 H CA 1.443 57.706 56.048 0.358 0.000 1.309 243 H CB 0.691 30.517 29.762 0.106 0.000 1.382 243 H HN 0.535 nan 8.280 nan 0.000 0.535 244 D N 0.176 120.698 120.400 0.204 0.000 2.323 244 D HA -0.088 4.552 4.640 0.000 0.000 0.209 244 D C 0.526 176.793 176.300 -0.055 0.000 0.973 244 D CA 0.333 54.359 54.000 0.044 0.000 0.874 244 D CB -0.254 40.580 40.800 0.055 0.000 0.930 244 D HN 0.270 nan 8.370 nan 0.000 0.521 245 D N 0.917 121.353 120.400 0.061 0.000 2.767 245 D HA -0.000 4.640 4.640 0.000 0.000 0.231 245 D C 1.298 177.639 176.300 0.068 0.000 1.105 245 D CA -0.137 53.916 54.000 0.087 0.000 1.024 245 D CB -0.121 40.795 40.800 0.193 0.000 1.123 245 D HN -0.086 nan 8.370 nan 0.000 0.470 246 L N 0.882 121.959 121.223 -0.245 0.000 2.046 246 L HA -0.174 4.166 4.340 0.000 0.000 0.208 246 L C 2.597 179.391 176.870 -0.125 0.000 1.077 246 L CA 1.500 56.100 54.840 -0.400 0.000 0.747 246 L CB -0.808 40.881 42.059 -0.616 0.000 0.896 246 L HN 0.315 nan 8.230 nan 0.000 0.432 247 S N -1.330 114.313 115.700 -0.097 0.000 2.399 247 S HA -0.104 4.366 4.470 0.000 0.000 0.231 247 S C 2.140 176.695 174.600 -0.076 0.000 1.022 247 S CA 0.855 59.005 58.200 -0.084 0.000 0.983 247 S CB -1.224 61.929 63.200 -0.077 0.000 0.803 247 S HN 0.409 nan 8.310 nan 0.000 0.480 248 G N 1.166 109.969 108.800 0.004 0.000 2.408 248 G HA2 -0.144 3.816 3.960 0.000 0.000 0.217 248 G HA3 -0.144 3.816 3.960 0.000 0.000 0.217 248 G C 1.172 176.053 174.900 -0.032 0.000 1.150 248 G CA 0.821 45.923 45.100 0.003 0.000 0.776 248 G HN 0.631 nan 8.290 nan 0.000 0.542 249 H N 0.778 119.849 119.070 0.002 0.000 2.389 249 H HA 0.171 4.727 4.556 0.000 0.000 0.299 249 H C 2.833 178.151 175.328 -0.017 0.000 1.081 249 H CA 1.242 57.324 56.048 0.056 0.000 1.345 249 H CB -0.193 29.660 29.762 0.151 0.000 1.393 249 H HN 0.379 nan 8.280 nan 0.000 0.520 250 A N 1.423 124.263 122.820 0.034 0.000 1.883 250 A HA -0.216 4.104 4.320 0.000 0.000 0.217 250 A C 2.153 179.638 177.584 -0.164 0.000 1.186 250 A CA 1.651 53.651 52.037 -0.062 0.000 0.624 250 A CB -0.211 18.730 19.000 -0.099 0.000 0.822 250 A HN 0.203 nan 8.150 nan 0.000 0.444 251 K N -0.248 119.960 120.400 -0.319 0.000 2.063 251 K HA -0.092 4.228 4.320 0.000 0.000 0.208 251 K C 1.954 178.331 176.600 -0.371 0.000 1.048 251 K CA 1.213 57.117 56.287 -0.639 0.000 0.928 251 K CB -0.723 30.939 32.500 -1.397 0.000 0.713 251 K HN 0.559 nan 8.250 nan 0.000 0.442 252 L N 0.661 121.804 121.223 -0.133 0.000 2.017 252 L HA -0.181 4.159 4.340 0.000 0.000 0.208 252 L C 2.459 179.348 176.870 0.032 0.000 1.073 252 L CA 0.889 55.740 54.840 0.020 0.000 0.745 252 L CB -0.466 41.609 42.059 0.027 0.000 0.894 252 L HN -0.089 nan 8.230 nan 0.000 0.432 253 V N -0.200 119.737 119.914 0.039 0.000 2.407 253 V HA -0.275 3.845 4.120 0.000 0.000 0.248 253 V C 2.198 178.309 176.094 0.029 0.000 1.055 253 V CA 1.793 64.144 62.300 0.085 0.000 1.049 253 V CB -0.466 31.374 31.823 0.028 0.000 0.662 253 V HN 0.475 nan 8.190 nan 0.000 0.455 254 E N -0.027 120.147 120.200 -0.043 0.000 2.285 254 E HA -0.054 4.296 4.350 0.000 0.000 0.194 254 E C 1.246 177.830 176.600 -0.026 0.000 0.997 254 E CA 0.654 57.020 56.400 -0.056 0.000 0.845 254 E CB 0.000 29.628 29.700 -0.119 0.000 0.782 254 E HN 0.577 nan 8.360 nan 0.000 0.491 255 N N 0.450 119.145 118.700 -0.008 0.000 2.200 255 N HA 0.032 4.772 4.740 0.000 0.000 0.224 255 N C -0.206 175.334 175.510 0.051 0.000 1.179 255 N CA 0.354 53.435 53.050 0.052 0.000 0.877 255 N CB 1.379 39.963 38.487 0.162 0.000 1.072 255 N HN 0.112 nan 8.380 nan 0.000 0.519 256 T N -2.739 111.839 114.554 0.040 0.000 2.812 256 T HA 0.474 4.824 4.350 0.000 0.000 0.294 256 T C 0.136 174.856 174.700 0.032 0.000 1.159 256 T CA -0.732 61.383 62.100 0.024 0.000 1.008 256 T CB 2.187 71.064 68.868 0.015 0.000 1.289 256 T HN -0.084 nan 8.240 nan 0.000 0.514 257 R N 0.159 120.665 120.500 0.010 0.000 2.596 257 R HA 0.386 4.726 4.340 0.000 0.000 0.369 257 R C -0.005 176.265 176.300 -0.051 0.000 1.042 257 R CA -0.393 55.707 56.100 0.000 0.000 1.120 257 R CB 0.791 31.089 30.300 -0.005 0.000 1.353 257 R HN 0.517 nan 8.270 nan 0.000 0.564 258 S N 0.900 116.567 115.700 -0.056 0.000 2.632 258 S HA 0.343 4.813 4.470 0.000 0.000 0.271 258 S C 0.283 174.720 174.600 -0.271 0.000 1.260 258 S CA -0.635 57.506 58.200 -0.100 0.000 1.010 258 S CB 1.512 64.700 63.200 -0.020 0.000 0.965 258 S HN 0.172 nan 8.310 nan 0.000 0.534 259 R N 1.273 121.577 120.500 -0.326 0.000 2.389 259 R HA 0.310 4.650 4.340 0.000 0.000 0.295 259 R C -0.654 175.581 176.300 -0.108 0.000 1.075 259 R CA -0.160 55.592 56.100 -0.580 0.000 1.005 259 R CB 0.245 30.395 30.300 -0.249 0.000 0.987 259 R HN 0.405 nan 8.270 nan 0.000 0.452 260 I N 3.410 124.062 120.570 0.136 0.000 2.378 260 I HA 0.224 4.394 4.170 0.000 0.000 0.291 260 I C 0.385 176.617 176.117 0.191 0.000 0.992 260 I CA -0.732 60.707 61.300 0.231 0.000 1.154 260 I CB 1.220 39.404 38.000 0.305 0.000 1.315 260 I HN 0.635 nan 8.210 nan 0.000 0.448 261 C N 4.245 123.569 119.300 0.040 0.000 2.335 261 C HA 0.972 5.432 4.460 0.000 0.000 0.363 261 C C 0.864 175.776 174.990 -0.130 0.000 1.198 261 C CA -0.238 58.700 59.018 -0.132 0.000 2.279 261 C CB 1.222 28.704 27.740 -0.429 0.000 2.334 261 C HN 1.013 nan 8.230 nan 0.000 0.559 262 G N -1.252 107.296 108.800 -0.420 0.000 2.608 262 G HA2 0.654 4.614 3.960 0.000 0.000 0.291 262 G HA3 0.654 4.614 3.960 0.000 0.000 0.291 262 G C -0.094 174.000 174.900 -1.343 0.000 1.425 262 G CA 0.115 44.529 45.100 -1.144 0.000 0.787 262 G HN 1.994 nan 8.290 nan 0.000 0.484 263 A N -0.992 120.537 122.820 -2.151 0.000 3.172 263 A HA -0.171 4.149 4.320 0.000 0.000 0.263 263 A C 0.868 178.325 177.584 -0.211 0.000 1.215 263 A CA 2.223 53.615 52.037 -1.076 0.000 1.065 263 A CB -2.217 16.199 19.000 -0.973 0.000 1.148 263 A HN 1.679 nan 8.150 nan 0.000 0.904 267 T N -1.266 113.424 114.554 0.227 0.000 2.912 267 T HA 0.823 5.173 4.350 0.000 0.000 0.299 267 T C -0.012 174.825 174.700 0.228 0.000 1.052 267 T CA 0.317 62.553 62.100 0.228 0.000 0.996 267 T CB 0.664 69.676 68.868 0.240 0.000 1.070 267 T HN 2.838 nan 8.240 nan 0.000 0.465 268 T N 0.370 115.052 114.554 0.213 0.000 0.541 268 T HA -0.196 4.154 4.350 0.000 0.000 0.774 268 T C 0.859 175.537 174.700 -0.036 0.000 0.992 268 T CA 0.589 62.772 62.100 0.138 0.000 4.077 268 T CB -0.913 68.116 68.868 0.267 0.000 2.303 268 T HN 1.437 nan 8.240 nan 0.000 0.398 269 R N 0.827 121.135 120.500 -0.320 0.000 2.235 269 R HA 0.100 4.440 4.340 0.000 0.000 0.213 269 R C 1.669 177.787 176.300 -0.303 0.000 1.059 269 R CA 1.607 57.497 56.100 -0.350 0.000 0.997 269 R CB -0.448 29.564 30.300 -0.481 0.000 0.884 269 R HN 0.615 nan 8.270 nan 0.000 0.462 270 F N 2.061 122.063 119.950 0.088 0.000 2.163 270 F HA 0.053 4.580 4.527 -0.000 0.000 0.297 270 F C 2.237 178.097 175.800 0.100 0.000 1.094 270 F CA 0.887 58.935 58.000 0.080 0.000 1.290 270 F CB -0.458 38.592 39.000 0.084 0.000 1.017 270 F HN 0.014 nan 8.300 nan 0.000 0.483 271 E N 0.282 120.649 120.200 0.278 0.000 2.107 271 E HA -0.110 4.240 4.350 0.000 0.000 0.191 271 E C 2.442 179.243 176.600 0.335 0.000 0.982 271 E CA 0.852 57.418 56.400 0.277 0.000 0.809 271 E CB -0.319 29.574 29.700 0.321 0.000 0.756 271 E HN 0.327 nan 8.360 nan 0.000 0.459 272 A N 1.704 124.666 122.820 0.236 0.000 1.908 272 A HA -0.288 4.032 4.320 0.000 0.000 0.218 272 A C 2.080 179.773 177.584 0.181 0.000 1.181 272 A CA 1.846 53.999 52.037 0.194 0.000 0.627 272 A CB -0.544 18.488 19.000 0.054 0.000 0.818 272 A HN 0.317 nan 8.150 nan 0.000 0.445 273 E N -0.340 119.933 120.200 0.122 0.000 2.110 273 E HA -0.257 4.093 4.350 0.000 0.000 0.193 273 E C 1.978 178.635 176.600 0.095 0.000 0.988 273 E CA 1.404 57.862 56.400 0.095 0.000 0.804 273 E CB -0.193 29.561 29.700 0.090 0.000 0.745 273 E HN 0.752 nan 8.360 nan 0.000 0.458 274 E N -0.529 119.729 120.200 0.095 0.000 2.106 274 E HA -0.176 4.174 4.350 0.000 0.000 0.192 274 E C 1.630 178.208 176.600 -0.038 0.000 0.984 274 E CA 1.156 57.556 56.400 -0.001 0.000 0.806 274 E CB -0.168 29.498 29.700 -0.057 0.000 0.750 274 E HN 0.412 nan 8.360 nan 0.000 0.458 275 W N 0.674 121.946 121.300 -0.046 0.000 2.358 275 W HA -0.116 4.544 4.660 -0.000 0.000 0.303 275 W C 2.067 178.547 176.519 -0.066 0.000 1.208 275 W CA 0.737 58.029 57.345 -0.087 0.000 1.274 275 W CB -0.145 29.252 29.460 -0.105 0.000 1.138 275 W HN 0.120 nan 8.180 nan 0.000 0.515 276 I N -0.234 120.450 120.570 0.190 0.000 2.133 276 I HA -0.324 3.846 4.170 0.000 0.000 0.238 276 I C 2.708 178.849 176.117 0.040 0.000 1.074 276 I CA 2.058 63.414 61.300 0.095 0.000 1.342 276 I CB -1.050 36.991 38.000 0.068 0.000 1.053 276 I HN 0.023 nan 8.210 nan 0.000 0.404 277 T N -1.594 112.975 114.554 0.024 0.000 2.851 277 T HA -0.153 4.197 4.350 0.000 0.000 0.262 277 T C 1.892 176.575 174.700 -0.029 0.000 1.043 277 T CA 1.022 63.120 62.100 -0.004 0.000 1.140 277 T CB -0.111 68.756 68.868 -0.002 0.000 0.872 277 T HN 0.231 nan 8.240 nan 0.000 0.446 278 K N 0.705 121.074 120.400 -0.052 0.000 2.168 278 K HA 0.234 4.554 4.320 0.000 0.000 0.201 278 K C 2.571 179.112 176.600 -0.097 0.000 1.049 278 K CA 0.760 56.994 56.287 -0.089 0.000 0.974 278 K CB -0.551 31.870 32.500 -0.131 0.000 0.792 278 K HN 0.394 nan 8.250 nan 0.000 0.463 279 G N 0.829 109.569 108.800 -0.100 0.000 2.484 279 G HA2 -0.159 3.801 3.960 0.000 0.000 0.218 279 G HA3 -0.159 3.801 3.960 0.000 0.000 0.218 279 G C 0.143 175.073 174.900 0.050 0.000 1.130 279 G CA 0.494 45.571 45.100 -0.038 0.000 0.784 279 G HN 0.380 nan 8.290 nan 0.000 0.543 280 K N -1.031 119.381 120.400 0.019 0.000 3.209 280 K HA -0.180 4.140 4.320 0.000 0.000 0.289 280 K C 0.678 177.254 176.600 -0.040 0.000 1.191 280 K CA 0.468 56.740 56.287 -0.024 0.000 0.851 280 K CB -2.499 29.968 32.500 -0.055 0.000 1.242 280 K HN 0.531 nan 8.250 nan 0.000 0.480 281 V N -1.723 118.234 119.914 0.072 0.000 2.999 281 V HA -0.005 4.115 4.120 0.000 0.000 0.307 281 V C 1.398 177.496 176.094 0.006 0.000 1.084 281 V CA 0.188 62.549 62.300 0.102 0.000 1.155 281 V CB 0.864 32.800 31.823 0.190 0.000 0.975 281 V HN 0.207 nan 8.190 nan 0.000 0.490 282 H N 2.454 121.560 119.070 0.060 0.000 2.544 282 H HA 0.527 5.083 4.556 -0.000 0.000 0.269 282 H C 0.317 175.674 175.328 0.049 0.000 0.970 282 H CA 0.903 56.980 56.048 0.049 0.000 1.219 282 H CB 0.234 30.024 29.762 0.047 0.000 1.421 282 H HN 0.615 nan 8.280 nan 0.000 0.555 283 L N 0.494 121.802 121.223 0.141 0.000 2.526 283 L HA 0.350 4.690 4.340 0.000 0.000 0.263 283 L C -1.728 175.113 176.870 -0.048 0.000 0.943 283 L CA -0.720 54.161 54.840 0.068 0.000 0.859 283 L CB 1.719 43.831 42.059 0.088 0.000 1.313 283 L HN -0.013 nan 8.230 nan 0.000 0.406 284 L N 4.249 125.442 121.223 -0.049 0.000 2.325 284 L HA 0.475 4.815 4.340 0.000 0.000 0.279 284 L C 0.185 176.977 176.870 -0.130 0.000 1.054 284 L CA -0.270 54.485 54.840 -0.142 0.000 0.804 284 L CB 1.679 43.681 42.059 -0.096 0.000 1.200 284 L HN 0.691 nan 8.230 nan 0.000 0.436 285 Q N 0.786 120.471 119.800 -0.193 0.000 2.157 285 Q HA 0.191 4.531 4.340 0.000 0.000 0.229 285 Q C -0.258 175.679 176.000 -0.104 0.000 0.827 285 Q CA -0.303 55.435 55.803 -0.108 0.000 1.055 285 Q CB 1.045 29.738 28.738 -0.076 0.000 1.157 285 Q HN 0.658 nan 8.270 nan 0.000 0.482 286 S N 2.192 117.804 115.700 -0.147 0.000 2.593 286 S HA -0.077 4.393 4.470 0.000 0.000 0.300 286 S C -0.022 174.472 174.600 -0.177 0.000 1.267 286 S CA 0.423 58.548 58.200 -0.124 0.000 1.065 286 S CB 0.338 63.472 63.200 -0.110 0.000 0.807 286 S HN 0.249 nan 8.310 nan 0.000 0.499 287 D N 0.767 121.108 120.400 -0.098 0.000 2.256 287 D HA 0.169 4.809 4.640 0.000 0.000 0.250 287 D C 0.703 176.941 176.300 -0.102 0.000 1.093 287 D CA -0.479 53.470 54.000 -0.084 0.000 0.882 287 D CB 0.514 41.361 40.800 0.080 0.000 1.185 287 D HN 0.514 nan 8.370 nan 0.000 0.437 288 Y N 2.368 122.663 120.300 -0.009 0.000 2.114 288 Y HA -0.280 4.270 4.550 0.000 0.000 0.282 288 Y C 1.848 177.775 175.900 0.045 0.000 1.165 288 Y CA 1.838 59.936 58.100 -0.004 0.000 1.148 288 Y CB -0.494 37.951 38.460 -0.025 0.000 0.972 288 Y HN 0.496 nan 8.280 nan 0.000 0.504 289 N N -0.552 118.266 118.700 0.197 0.000 2.313 289 N HA 0.127 4.867 4.740 0.000 0.000 0.207 289 N C 0.820 176.352 175.510 0.037 0.000 1.141 289 N CA 0.103 53.223 53.050 0.116 0.000 0.830 289 N CB 0.112 38.641 38.487 0.070 0.000 1.008 289 N HN 0.272 nan 8.380 nan 0.000 0.481 290 R N -0.753 119.780 120.500 0.055 0.000 2.493 290 R HA 0.166 4.506 4.340 0.000 0.000 0.177 290 R C 1.487 177.969 176.300 0.304 0.000 0.861 290 R CA 0.711 56.863 56.100 0.087 0.000 1.083 290 R CB -0.460 29.761 30.300 -0.130 0.000 1.328 290 R HN 0.401 nan 8.270 nan 0.000 0.615 291 C N -0.273 119.143 119.300 0.194 0.000 2.500 291 C HA 0.412 4.872 4.460 0.000 0.000 0.273 291 C C 1.396 176.554 174.990 0.279 0.000 1.428 291 C CA 0.458 59.599 59.018 0.205 0.000 1.766 291 C CB -0.397 27.404 27.740 0.101 0.000 1.817 291 C HN 0.684 nan 8.230 nan 0.000 0.543 292 G N -0.889 108.106 108.800 0.325 0.000 2.407 292 G HA2 0.458 4.418 3.960 0.000 0.000 0.210 292 G HA3 0.458 4.418 3.960 0.000 0.000 0.210 292 G C 0.696 175.911 174.900 0.525 0.000 1.015 292 G CA 0.331 45.740 45.100 0.516 0.000 0.807 292 G HN 2.096 nan 8.290 nan 0.000 0.539 293 G N -0.548 108.456 108.800 0.340 0.000 2.645 293 G HA2 -0.140 3.820 3.960 0.000 0.000 0.239 293 G HA3 -0.140 3.820 3.960 0.000 0.000 0.239 293 G C 1.031 176.083 174.900 0.254 0.000 1.331 293 G CA 0.091 45.382 45.100 0.318 0.000 0.890 293 G HN 1.066 nan 8.290 nan 0.000 0.572 294 L N -0.053 121.306 121.223 0.225 0.000 2.093 294 L HA -0.032 4.308 4.340 0.000 0.000 0.208 294 L C 3.311 180.229 176.870 0.081 0.000 1.085 294 L CA 2.159 57.045 54.840 0.076 0.000 0.755 294 L CB -0.800 41.070 42.059 -0.316 0.000 0.904 294 L HN 0.748 nan 8.230 nan 0.000 0.435 295 T N -0.998 113.691 114.554 0.224 0.000 2.746 295 T HA -0.231 4.119 4.350 0.000 0.000 0.267 295 T C 1.810 176.422 174.700 -0.147 0.000 1.039 295 T CA 1.653 63.810 62.100 0.096 0.000 1.142 295 T CB -0.088 68.818 68.868 0.064 0.000 0.866 295 T HN 0.229 nan 8.240 nan 0.000 0.444 296 E N 0.696 120.820 120.200 -0.127 0.000 2.158 296 E HA 0.081 4.431 4.350 0.000 0.000 0.191 296 E C 1.997 178.547 176.600 -0.082 0.000 0.982 296 E CA 0.548 56.829 56.400 -0.198 0.000 0.823 296 E CB -0.425 29.285 29.700 0.017 0.000 0.766 296 E HN 0.414 nan 8.360 nan 0.000 0.468 297 L N 0.114 121.337 121.223 -0.001 0.000 2.131 297 L HA -0.104 4.236 4.340 0.000 0.000 0.210 297 L C 2.689 179.616 176.870 0.095 0.000 1.092 297 L CA 1.164 56.013 54.840 0.015 0.000 0.759 297 L CB -0.293 41.747 42.059 -0.031 0.000 0.903 297 L HN 0.144 nan 8.230 nan 0.000 0.435 298 R N 0.220 120.759 120.500 0.065 0.000 2.066 298 R HA -0.140 4.200 4.340 0.000 0.000 0.232 298 R C 2.448 178.740 176.300 -0.013 0.000 1.131 298 R CA 1.259 57.385 56.100 0.043 0.000 0.955 298 R CB -0.027 30.283 30.300 0.017 0.000 0.851 298 R HN 0.250 nan 8.270 nan 0.000 0.432 299 R N 0.130 120.583 120.500 -0.078 0.000 2.075 299 R HA -0.065 4.275 4.340 0.000 0.000 0.232 299 R C 2.371 178.624 176.300 -0.078 0.000 1.126 299 R CA 1.631 57.666 56.100 -0.108 0.000 0.963 299 R CB -0.325 29.853 30.300 -0.204 0.000 0.858 299 R HN 0.301 nan 8.270 nan 0.000 0.435 300 I N 0.231 120.757 120.570 -0.072 0.000 2.226 300 I HA -0.261 3.909 4.170 0.000 0.000 0.245 300 I C 2.007 178.125 176.117 0.001 0.000 1.100 300 I CA 1.415 62.688 61.300 -0.044 0.000 1.374 300 I CB -0.386 37.588 38.000 -0.044 0.000 1.057 300 I HN 0.199 nan 8.210 nan 0.000 0.413 301 T N -0.037 114.540 114.554 0.038 0.000 2.812 301 T HA -0.069 4.281 4.350 0.000 0.000 0.264 301 T C 0.901 175.619 174.700 0.029 0.000 1.042 301 T CA 0.667 62.807 62.100 0.067 0.000 1.140 301 T CB -0.246 68.701 68.868 0.131 0.000 0.870 301 T HN 0.374 nan 8.240 nan 0.000 0.445 305 T N 1.097 115.668 114.554 0.028 0.000 2.720 305 T HA -0.006 4.344 4.350 0.000 0.000 0.268 305 T C 2.079 176.789 174.700 0.018 0.000 1.037 305 T CA 2.283 64.398 62.100 0.024 0.000 1.144 305 T CB -0.412 68.466 68.868 0.016 0.000 0.864 305 T HN 0.928 nan 8.240 nan 0.000 0.444 306 A N 1.819 124.647 122.820 0.013 0.000 2.070 306 A HA -0.058 4.262 4.320 0.000 0.000 0.220 306 A C 1.921 179.512 177.584 0.010 0.000 1.159 306 A CA 1.089 53.132 52.037 0.010 0.000 0.656 306 A CB -0.275 18.729 19.000 0.007 0.000 0.800 306 A HN 0.453 nan 8.150 nan 0.000 0.453 307 N N 0.355 119.063 118.700 0.013 0.000 2.238 307 N HA 0.019 4.759 4.740 0.000 0.000 0.222 307 N C -0.664 174.853 175.510 0.011 0.000 1.133 307 N CA 0.000 53.056 53.050 0.010 0.000 0.854 307 N CB 0.099 38.592 38.487 0.011 0.000 1.041 307 N HN 0.395 nan 8.380 nan 0.000 0.510 308 N N 0.410 119.122 118.700 0.019 0.000 2.740 308 N HA -0.138 4.602 4.740 0.000 0.000 0.248 308 N C -1.018 174.517 175.510 0.041 0.000 1.062 308 N CA 0.457 53.524 53.050 0.028 0.000 0.704 308 N CB -1.300 37.199 38.487 0.020 0.000 0.968 308 N HN 0.006 nan 8.380 nan 0.000 0.547 309 V N 1.012 120.955 119.914 0.047 0.000 2.448 309 V HA 0.225 4.345 4.120 0.000 0.000 0.295 309 V C 0.607 176.753 176.094 0.086 0.000 1.025 309 V CA -0.725 61.614 62.300 0.065 0.000 0.859 309 V CB 2.269 34.121 31.823 0.048 0.000 0.988 309 V HN 0.098 nan 8.190 nan 0.000 0.431 310 Q N 2.134 122.007 119.800 0.122 0.000 2.317 310 Q HA 0.694 5.034 4.340 0.000 0.000 0.229 310 Q C -0.778 175.305 176.000 0.138 0.000 0.984 310 Q CA -0.430 55.462 55.803 0.148 0.000 0.911 310 Q CB 2.026 30.893 28.738 0.216 0.000 1.217 310 Q HN 0.558 nan 8.270 nan 0.000 0.501 314 H N 2.888 121.898 119.070 -0.099 0.000 2.897 314 H HA 0.299 4.854 4.556 -0.000 0.000 0.347 314 H C -0.676 174.722 175.328 0.116 0.000 1.068 314 H CA 0.886 56.959 56.048 0.043 0.000 1.426 314 H CB 0.765 30.542 29.762 0.025 0.000 1.410 314 H HN 0.414 nan 8.280 nan 0.000 0.597 315 N N 5.768 124.263 118.700 -0.342 0.000 2.699 315 N HA 0.068 4.808 4.740 0.000 0.000 0.271 315 N C -2.125 173.266 175.510 -0.198 0.000 1.216 315 N CA -0.585 52.394 53.050 -0.119 0.000 0.844 315 N CB 0.530 39.074 38.487 0.095 0.000 1.462 315 N HN 0.644 nan 8.380 nan 0.000 0.555 316 W N 6.603 127.720 121.300 -0.304 0.000 1.982 316 W HA 0.380 5.041 4.660 0.000 0.000 0.299 316 W C -1.235 175.221 176.519 -0.105 0.000 1.011 316 W CA -0.254 56.968 57.345 -0.205 0.000 1.324 316 W CB 0.362 29.715 29.460 -0.178 0.000 1.372 316 W HN 0.413 nan 8.180 nan 0.000 0.323 317 K N 0.418 120.726 120.400 -0.153 0.000 2.366 317 K HA 0.441 4.761 4.320 0.000 0.000 0.312 317 K C 0.784 177.261 176.600 -0.204 0.000 0.967 317 K CA 0.543 56.786 56.287 -0.074 0.000 0.868 317 K CB 0.176 32.657 32.500 -0.032 0.000 3.506 317 K HN 0.148 nan 8.250 nan 0.000 1.211 318 T N -2.811 111.641 114.554 -0.170 0.000 2.819 318 T HA 0.435 4.785 4.350 0.000 0.000 0.271 318 T C 1.314 175.866 174.700 -0.247 0.000 0.986 318 T CA -0.028 61.949 62.100 -0.204 0.000 0.989 318 T CB 0.950 69.749 68.868 -0.115 0.000 1.396 318 T HN 0.393 nan 8.240 nan 0.000 0.597 319 G N -0.503 108.159 108.800 -0.231 0.000 2.625 319 G HA2 0.057 4.017 3.960 0.000 0.000 0.214 319 G HA3 0.057 4.017 3.960 0.000 0.000 0.214 319 G C 1.283 176.090 174.900 -0.154 0.000 1.132 319 G CA 0.260 45.227 45.100 -0.221 0.000 0.782 319 G HN 0.708 nan 8.290 nan 0.000 0.538 320 I N 0.674 121.170 120.570 -0.124 0.000 2.163 320 I HA -0.140 4.030 4.170 0.000 0.000 0.240 320 I C 2.894 178.941 176.117 -0.117 0.000 1.081 320 I CA 1.414 62.662 61.300 -0.087 0.000 1.353 320 I CB -0.538 37.428 38.000 -0.057 0.000 1.054 320 I HN 0.043 nan 8.210 nan 0.000 0.407 321 T N -0.064 114.401 114.554 -0.148 0.000 2.821 321 T HA -0.115 4.235 4.350 0.000 0.000 0.267 321 T C 2.119 176.638 174.700 -0.302 0.000 1.046 321 T CA 1.433 63.403 62.100 -0.217 0.000 1.139 321 T CB -0.131 68.649 68.868 -0.146 0.000 0.871 321 T HN 0.223 nan 8.240 nan 0.000 0.454 322 S N 1.282 116.824 115.700 -0.264 0.000 2.383 322 S HA -0.079 4.391 4.470 0.000 0.000 0.229 322 S C 2.527 177.121 174.600 -0.010 0.000 1.030 322 S CA 1.026 59.089 58.200 -0.228 0.000 1.002 322 S CB -0.467 62.451 63.200 -0.469 0.000 0.829 322 S HN 0.610 nan 8.310 nan 0.000 0.467 323 A N 1.417 124.202 122.820 -0.057 0.000 1.898 323 A HA 0.162 4.482 4.320 0.000 0.000 0.216 323 A C 2.362 179.986 177.584 0.067 0.000 1.181 323 A CA 1.621 53.673 52.037 0.024 0.000 0.620 323 A CB -1.091 17.924 19.000 0.025 0.000 0.819 323 A HN 0.512 nan 8.150 nan 0.000 0.442 324 A N -0.008 122.759 122.820 -0.088 0.000 1.908 324 A HA 0.119 4.439 4.320 0.000 0.000 0.218 324 A C 2.500 179.948 177.584 -0.226 0.000 1.181 324 A CA 2.180 54.124 52.037 -0.156 0.000 0.627 324 A CB -1.032 17.795 19.000 -0.287 0.000 0.818 324 A HN 1.073 nan 8.150 nan 0.000 0.445 325 A N -0.063 122.499 122.820 -0.431 0.000 1.908 325 A HA -0.117 4.203 4.320 0.000 0.000 0.218 325 A C 2.139 179.680 177.584 -0.071 0.000 1.181 325 A CA 1.597 53.493 52.037 -0.235 0.000 0.627 325 A CB -0.606 18.445 19.000 0.085 0.000 0.818 325 A HN 0.513 nan 8.150 nan 0.000 0.445 326 I N -1.326 119.217 120.570 -0.045 0.000 2.179 326 I HA -0.254 3.916 4.170 0.000 0.000 0.242 326 I C 2.501 178.559 176.117 -0.098 0.000 1.088 326 I CA 1.374 62.557 61.300 -0.195 0.000 1.357 326 I CB -0.585 37.283 38.000 -0.220 0.000 1.051 326 I HN 0.431 nan 8.210 nan 0.000 0.409 327 H N -0.593 118.491 119.070 0.024 0.000 2.387 327 H HA -0.242 4.314 4.556 0.000 0.000 0.299 327 H C 2.125 177.495 175.328 0.069 0.000 1.090 327 H CA 2.214 58.326 56.048 0.108 0.000 1.332 327 H CB -0.376 29.444 29.762 0.097 0.000 1.386 327 H HN 0.410 nan 8.280 nan 0.000 0.516 328 Y N 2.080 122.406 120.300 0.042 0.000 2.097 328 Y HA -0.300 4.250 4.550 0.000 0.000 0.282 328 Y C 2.824 178.672 175.900 -0.086 0.000 1.152 328 Y CA 2.095 60.208 58.100 0.022 0.000 1.136 328 Y CB -0.286 38.282 38.460 0.180 0.000 0.975 328 Y HN 0.039 nan 8.280 nan 0.000 0.498 329 Q N -0.167 119.452 119.800 -0.302 0.000 2.135 329 Q HA -0.182 4.158 4.340 0.000 0.000 0.204 329 Q C 1.891 177.582 176.000 -0.516 0.000 0.981 329 Q CA 2.184 57.643 55.803 -0.573 0.000 0.856 329 Q CB -0.707 27.366 28.738 -1.108 0.000 0.902 329 Q HN 0.573 nan 8.270 nan 0.000 0.425 330 F N -0.954 118.762 119.950 -0.391 0.000 2.146 330 F HA 0.003 4.530 4.527 0.000 0.000 0.298 330 F C 2.118 177.753 175.800 -0.275 0.000 1.096 330 F CA 1.303 59.080 58.000 -0.371 0.000 1.275 330 F CB -0.355 38.302 39.000 -0.572 0.000 1.008 330 F HN 0.206 nan 8.300 nan 0.000 0.480 331 A N -1.614 121.191 122.820 -0.025 0.000 2.085 331 A HA 0.242 4.562 4.320 0.000 0.000 0.208 331 A C 1.819 179.321 177.584 -0.137 0.000 1.191 331 A CA 0.954 52.988 52.037 -0.005 0.000 0.799 331 A CB -0.253 18.826 19.000 0.133 0.000 0.877 331 A HN 0.126 nan 8.150 nan 0.000 0.473 332 V N -0.727 118.973 119.914 -0.357 0.000 3.090 332 V HA 0.212 4.332 4.120 0.000 0.000 0.237 332 V C 1.603 177.360 176.094 -0.561 0.000 1.209 332 V CA 0.301 62.329 62.300 -0.453 0.000 1.209 332 V CB -0.825 30.689 31.823 -0.516 0.000 0.971 332 V HN 0.465 nan 8.190 nan 0.000 0.477 333 G N 2.901 111.160 108.800 -0.902 0.000 2.257 333 G HA2 -0.035 3.925 3.960 0.000 0.000 0.235 333 G HA3 -0.035 3.925 3.960 0.000 0.000 0.235 333 G C 0.508 175.309 174.900 -0.165 0.000 1.225 333 G CA 0.698 45.522 45.100 -0.461 0.000 0.878 333 G HN 0.631 nan 8.290 nan 0.000 0.505 334 N N 0.327 119.018 118.700 -0.016 0.000 2.177 334 N HA 0.365 5.105 4.740 0.000 0.000 0.218 334 N C 0.282 175.822 175.510 0.050 0.000 1.182 334 N CA 0.240 53.294 53.050 0.007 0.000 0.882 334 N CB 0.730 39.233 38.487 0.027 0.000 1.052 334 N HN 0.630 nan 8.380 nan 0.000 0.519 335 A N 0.661 123.533 122.820 0.086 0.000 2.350 335 A HA 0.726 5.046 4.320 0.000 0.000 0.318 335 A C -1.823 175.784 177.584 0.038 0.000 1.132 335 A CA -1.482 50.624 52.037 0.115 0.000 0.811 335 A CB 1.097 20.232 19.000 0.225 0.000 1.313 335 A HN -0.031 nan 8.150 nan 0.000 0.454 336 P HA -0.007 nan 4.420 nan 0.000 0.220 336 P C -0.623 176.381 177.300 -0.494 0.000 1.148 336 P CA 1.513 64.381 63.100 -0.387 0.000 0.803 336 P CB -0.054 31.265 31.700 -0.634 0.000 0.782 337 Y N -1.742 118.655 120.300 0.161 0.000 2.705 337 Y HA 0.602 5.152 4.550 0.000 0.000 0.332 337 Y C -0.101 176.053 175.900 0.423 0.000 1.157 337 Y CA -1.608 56.629 58.100 0.228 0.000 1.091 337 Y CB 0.953 39.461 38.460 0.082 0.000 1.301 337 Y HN -0.248 nan 8.280 nan 0.000 0.488 338 F N -1.803 118.348 119.950 0.335 0.000 2.665 338 F HA 0.553 5.080 4.527 0.000 0.000 0.308 338 F C -0.980 174.745 175.800 -0.124 0.000 1.112 338 F CA -1.340 56.789 58.000 0.215 0.000 0.972 338 F CB 1.509 40.654 39.000 0.243 0.000 1.295 338 F HN 0.488 nan 8.300 nan 0.000 0.440 339 E N 2.081 122.091 120.200 -0.316 0.000 2.384 339 E HA 0.283 4.633 4.350 0.000 0.000 0.266 339 E C -2.006 174.371 176.600 -0.370 0.000 1.012 339 E CA -0.135 55.751 56.400 -0.856 0.000 0.901 339 E CB 0.802 30.256 29.700 -0.409 0.000 0.967 339 E HN 0.680 nan 8.360 nan 0.000 0.435 340 Y N 3.093 123.023 120.300 -0.615 0.000 2.519 340 Y HA 0.325 4.875 4.550 -0.000 0.000 0.336 340 Y C -1.396 174.332 175.900 -0.286 0.000 1.089 340 Y CA -0.945 56.940 58.100 -0.359 0.000 1.025 340 Y CB 1.583 39.820 38.460 -0.371 0.000 1.318 340 Y HN 0.352 nan 8.280 nan 0.000 0.452 341 V N 3.205 122.736 119.914 -0.638 0.000 2.357 341 V HA 0.504 4.624 4.120 0.000 0.000 0.284 341 V C -0.711 175.100 176.094 -0.471 0.000 1.018 341 V CA -0.471 61.498 62.300 -0.551 0.000 0.841 341 V CB 1.140 32.399 31.823 -0.940 0.000 0.991 341 V HN 0.880 nan 8.190 nan 0.000 0.437 342 H N 6.115 125.094 119.070 -0.151 0.000 2.458 342 H HA 0.455 5.011 4.556 0.000 0.000 0.330 342 H C -2.194 173.122 175.328 -0.020 0.000 1.111 342 H CA -1.740 54.337 56.048 0.048 0.000 1.245 342 H CB 2.780 32.720 29.762 0.298 0.000 1.456 342 H HN 0.385 nan 8.280 nan 0.000 0.488 343 P HA -0.170 nan 4.420 nan 0.000 0.216 343 P C 0.621 177.924 177.300 0.005 0.000 1.157 343 P CA 1.612 64.609 63.100 -0.171 0.000 0.880 343 P CB 0.300 31.827 31.700 -0.289 0.000 0.791 344 E N -2.504 117.842 120.200 0.244 0.000 2.511 344 E HA -0.016 4.334 4.350 0.000 0.000 0.196 344 E C 0.249 176.568 176.600 -0.469 0.000 1.066 344 E CA 0.414 56.734 56.400 -0.133 0.000 0.871 344 E CB -0.258 29.284 29.700 -0.263 0.000 0.863 344 E HN 0.351 nan 8.360 nan 0.000 0.520 345 F N 0.038 119.999 119.950 0.019 0.000 2.835 345 F HA 0.217 4.744 4.527 -0.000 0.000 0.342 345 F C 0.130 175.932 175.800 0.003 0.000 1.202 345 F CA -0.744 57.242 58.000 -0.023 0.000 1.240 345 F CB 0.835 39.813 39.000 -0.037 0.000 1.005 345 F HN 0.024 nan 8.300 nan 0.000 0.507 346 C N -2.955 116.396 119.300 0.085 0.000 3.231 346 C HA 0.539 4.999 4.460 0.000 0.000 0.343 346 C C -1.702 173.301 174.990 0.022 0.000 1.349 346 C CA -1.037 58.030 59.018 0.082 0.000 1.209 346 C CB 1.444 29.176 27.740 -0.012 0.000 1.475 346 C HN 0.116 nan 8.230 nan 0.000 0.460 347 D N 0.377 120.827 120.400 0.084 0.000 2.192 347 D HA 0.655 5.295 4.640 0.000 0.000 0.246 347 D C 0.095 176.423 176.300 0.046 0.000 1.042 347 D CA 0.629 54.663 54.000 0.056 0.000 0.847 347 D CB 1.749 42.612 40.800 0.105 0.000 1.186 347 D HN 1.582 nan 8.370 nan 0.000 0.461 348 G N 2.013 110.789 108.800 -0.040 0.000 2.348 348 G HA2 0.007 3.967 3.960 0.000 0.000 0.196 348 G HA3 0.007 3.967 3.960 0.000 0.000 0.196 348 G C 0.403 175.147 174.900 -0.260 0.000 2.862 348 G CA -0.507 44.543 45.100 -0.082 0.000 0.802 348 G HN 0.180 nan 8.290 nan 0.000 0.500 349 E N 0.815 120.858 120.200 -0.261 0.000 2.085 349 E HA -0.099 4.251 4.350 0.000 0.000 0.194 349 E C 2.524 178.841 176.600 -0.472 0.000 0.994 349 E CA 1.015 57.180 56.400 -0.391 0.000 0.801 349 E CB 0.067 29.487 29.700 -0.467 0.000 0.743 349 E HN 0.492 nan 8.360 nan 0.000 0.453 350 L N 0.660 121.704 121.223 -0.298 0.000 2.012 350 L HA -0.164 4.176 4.340 0.000 0.000 0.210 350 L C 2.297 179.011 176.870 -0.261 0.000 1.073 350 L CA 1.735 56.502 54.840 -0.122 0.000 0.748 350 L CB -0.359 41.719 42.059 0.031 0.000 0.891 350 L HN -0.029 nan 8.230 nan 0.000 0.431 351 R N -0.114 120.204 120.500 -0.302 0.000 2.096 351 R HA -0.139 4.201 4.340 0.000 0.000 0.235 351 R C 2.122 178.137 176.300 -0.475 0.000 1.127 351 R CA 1.771 57.647 56.100 -0.373 0.000 0.968 351 R CB -0.232 29.818 30.300 -0.416 0.000 0.861 351 R HN 0.382 nan 8.270 nan 0.000 0.440 352 K N -1.523 118.486 120.400 -0.651 0.000 2.137 352 K HA -0.028 4.292 4.320 0.000 0.000 0.202 352 K C 1.357 177.418 176.600 -0.899 0.000 1.052 352 K CA 1.319 57.090 56.287 -0.859 0.000 0.961 352 K CB 0.040 31.794 32.500 -1.244 0.000 0.741 352 K HN 0.219 nan 8.250 nan 0.000 0.452 353 Y N -0.302 119.606 120.300 -0.653 0.000 2.498 353 Y HA 0.118 4.668 4.550 0.000 0.000 0.259 353 Y C 1.715 177.138 175.900 -0.794 0.000 1.086 353 Y CA -0.681 56.883 58.100 -0.895 0.000 1.287 353 Y CB -0.354 37.176 38.460 -1.551 0.000 1.146 353 Y HN -0.117 nan 8.280 nan 0.000 0.523 354 L N 0.711 121.648 121.223 -0.476 0.000 2.010 354 L HA -0.132 4.208 4.340 0.000 0.000 0.219 354 L C 0.786 177.660 176.870 0.007 0.000 1.077 354 L CA 1.579 56.404 54.840 -0.026 0.000 0.773 354 L CB -0.526 41.550 42.059 0.029 0.000 0.892 354 L HN 0.042 nan 8.230 nan 0.000 0.436 355 V N -4.776 115.097 119.914 -0.068 0.000 3.001 355 V HA 0.751 4.871 4.120 0.000 0.000 0.314 355 V C -0.261 175.805 176.094 -0.046 0.000 1.099 355 V CA -0.095 62.186 62.300 -0.031 0.000 0.989 355 V CB 1.501 33.305 31.823 -0.031 0.000 1.040 355 V HN 0.197 nan 8.190 nan 0.000 0.434 356 T N 2.553 117.100 114.554 -0.011 0.000 2.903 356 T HA 0.729 5.079 4.350 0.000 0.000 0.299 356 T C -2.920 171.783 174.700 0.005 0.000 1.093 356 T CA -1.385 60.709 62.100 -0.008 0.000 1.002 356 T CB 2.361 71.234 68.868 0.010 0.000 1.127 356 T HN 0.901 nan 8.240 nan 0.000 0.488 357 P HA 0.477 nan 4.420 nan 0.000 0.297 357 P C -1.081 176.207 177.300 -0.021 0.000 1.307 357 P CA -0.380 62.719 63.100 -0.003 0.000 0.773 357 P CB 0.764 32.470 31.700 0.010 0.000 1.265 358 E N -0.577 119.611 120.200 -0.020 0.000 2.179 358 E HA 0.530 4.880 4.350 0.000 0.000 0.275 358 E C -0.750 175.854 176.600 0.007 0.000 0.945 358 E CA -0.993 55.385 56.400 -0.035 0.000 0.792 358 E CB 0.997 30.660 29.700 -0.063 0.000 1.125 358 E HN 0.505 nan 8.360 nan 0.000 0.397 359 A N 4.004 126.815 122.820 -0.014 0.000 2.498 359 A HA 0.118 4.438 4.320 0.000 0.000 0.239 359 A C 0.093 177.807 177.584 0.216 0.000 1.068 359 A CA 0.024 52.055 52.037 -0.010 0.000 0.766 359 A CB 0.046 18.823 19.000 -0.372 0.000 1.003 359 A HN 0.737 nan 8.150 nan 0.000 0.497 360 E N 2.030 122.389 120.200 0.265 0.000 2.089 360 E HA 0.345 4.695 4.350 0.000 0.000 0.284 360 E C -1.015 175.801 176.600 0.361 0.000 1.023 360 E CA -0.647 55.930 56.400 0.295 0.000 0.819 360 E CB 0.498 30.299 29.700 0.168 0.000 1.076 360 E HN 0.545 nan 8.360 nan 0.000 0.396 361 L N 6.299 127.714 121.223 0.320 0.000 2.385 361 L HA 0.182 4.522 4.340 0.000 0.000 0.281 361 L C -1.249 175.574 176.870 -0.079 0.000 1.106 361 L CA -0.038 54.722 54.840 -0.134 0.000 0.856 361 L CB 0.939 42.884 42.059 -0.191 0.000 1.186 361 L HN 0.363 nan 8.230 nan 0.000 0.453 362 V N 5.605 125.446 119.914 -0.122 0.000 2.334 362 V HA 0.294 4.414 4.120 0.000 0.000 0.281 362 V C 0.415 176.466 176.094 -0.071 0.000 1.016 362 V CA -0.628 61.641 62.300 -0.052 0.000 0.832 362 V CB 0.965 32.782 31.823 -0.010 0.000 0.999 362 V HN 0.864 nan 8.190 nan 0.000 0.439 363 D N 4.210 124.583 120.400 -0.044 0.000 2.870 363 D HA -0.191 4.449 4.640 0.000 0.000 0.228 363 D C 1.181 177.465 176.300 -0.027 0.000 1.147 363 D CA 1.368 55.353 54.000 -0.024 0.000 0.757 363 D CB -0.777 40.024 40.800 0.001 0.000 1.091 363 D HN 1.422 nan 8.370 nan 0.000 0.429 364 G N -1.501 107.238 108.800 -0.102 0.000 2.143 364 G HA2 -0.099 3.861 3.960 0.000 0.000 0.248 364 G HA3 -0.099 3.861 3.960 0.000 0.000 0.248 364 G C 0.452 175.228 174.900 -0.206 0.000 0.991 364 G CA 0.581 45.594 45.100 -0.146 0.000 0.689 364 G HN 1.030 nan 8.290 nan 0.000 0.522 365 G N -1.383 107.198 108.800 -0.365 0.000 2.672 365 G HA2 0.743 4.703 3.960 0.000 0.000 0.292 365 G HA3 0.743 4.703 3.960 0.000 0.000 0.292 365 G C -1.162 173.362 174.900 -0.627 0.000 1.375 365 G CA -1.073 43.642 45.100 -0.641 0.000 0.890 365 G HN 0.342 nan 8.290 nan 0.000 0.476 366 F N 0.551 120.366 119.950 -0.226 0.000 2.495 366 F HA 0.727 5.254 4.527 0.000 0.000 0.327 366 F C 0.808 176.637 175.800 0.048 0.000 1.103 366 F CA -0.776 57.180 58.000 -0.073 0.000 0.949 366 F CB 2.153 41.124 39.000 -0.049 0.000 1.142 366 F HN 0.650 nan 8.300 nan 0.000 0.457 367 A N 2.794 125.772 122.820 0.264 0.000 2.257 367 A HA 0.481 4.801 4.320 0.000 0.000 0.289 367 A C -0.058 177.546 177.584 0.033 0.000 1.095 367 A CA -0.833 51.304 52.037 0.166 0.000 0.836 367 A CB 0.345 19.385 19.000 0.066 0.000 1.111 367 A HN 0.752 nan 8.150 nan 0.000 0.497 368 K N 0.988 121.213 120.400 -0.291 0.000 2.484 368 K HA 0.167 4.487 4.320 0.000 0.000 0.280 368 K C -2.390 173.967 176.600 -0.405 0.000 1.013 368 K CA -0.638 55.151 56.287 -0.830 0.000 1.029 368 K CB -0.202 31.910 32.500 -0.647 0.000 0.902 368 K HN 0.390 nan 8.250 nan 0.000 0.481 369 P HA -0.010 nan 4.420 nan 0.000 0.271 369 P C 0.383 177.688 177.300 0.008 0.000 1.218 369 P CA -0.063 62.946 63.100 -0.153 0.000 0.780 369 P CB 0.897 32.437 31.700 -0.267 0.000 0.901 370 T N -1.704 112.862 114.554 0.019 0.000 2.964 370 T HA 0.376 4.726 4.350 0.000 0.000 0.249 370 T C 0.825 175.541 174.700 0.026 0.000 1.000 370 T CA -0.070 62.044 62.100 0.023 0.000 0.992 370 T CB -0.155 68.715 68.868 0.003 0.000 1.087 370 T HN 0.394 nan 8.240 nan 0.000 0.489 371 A N 2.985 125.829 122.820 0.039 0.000 2.366 371 A HA 0.627 4.947 4.320 0.000 0.000 0.249 371 A C -2.498 175.103 177.584 0.027 0.000 1.084 371 A CA -1.375 50.678 52.037 0.027 0.000 0.794 371 A CB -0.288 18.730 19.000 0.030 0.000 1.034 371 A HN 0.242 nan 8.150 nan 0.000 0.491 372 P HA 0.337 nan 4.420 nan 0.000 0.269 372 P C 1.074 178.354 177.300 -0.034 0.000 1.215 372 P CA 1.543 64.626 63.100 -0.029 0.000 0.780 372 P CB 0.456 32.131 31.700 -0.043 0.000 0.898 373 G N 1.277 110.039 108.800 -0.062 0.000 2.594 373 G HA2 -0.315 3.645 3.960 0.000 0.000 0.297 373 G HA3 -0.315 3.645 3.960 0.000 0.000 0.297 373 G C 0.689 175.473 174.900 -0.194 0.000 1.273 373 G CA 0.243 45.286 45.100 -0.095 0.000 0.974 373 G HN 0.512 nan 8.290 nan 0.000 0.552 374 L N 2.281 123.404 121.223 -0.167 0.000 2.599 374 L HA 0.339 4.679 4.340 0.000 0.000 0.230 374 L C 2.140 179.031 176.870 0.034 0.000 1.141 374 L CA 0.727 55.456 54.840 -0.186 0.000 0.877 374 L CB -0.691 41.308 42.059 -0.100 0.000 1.009 374 L HN 1.791 nan 8.230 nan 0.000 0.447 375 G N 2.236 111.059 108.800 0.037 0.000 2.338 375 G HA2 -0.284 3.676 3.960 0.000 0.000 0.296 375 G HA3 -0.284 3.676 3.960 0.000 0.000 0.296 375 G C -0.014 174.910 174.900 0.041 0.000 1.040 375 G CA 0.852 45.987 45.100 0.058 0.000 1.004 375 G HN 0.557 nan 8.290 nan 0.000 0.509 376 I N -4.455 116.134 120.570 0.032 0.000 3.102 376 I HA 0.941 5.111 4.170 0.000 0.000 0.310 376 I C -1.195 174.957 176.117 0.057 0.000 1.246 376 I CA -1.407 59.911 61.300 0.031 0.000 0.979 376 I CB 2.709 40.718 38.000 0.014 0.000 1.267 376 I HN 0.023 nan 8.210 nan 0.000 0.451 377 D N 2.015 122.450 120.400 0.058 0.000 2.663 377 D HA 0.424 5.064 4.640 0.000 0.000 0.233 377 D C -1.278 175.063 176.300 0.069 0.000 1.240 377 D CA -0.411 53.647 54.000 0.096 0.000 0.774 377 D CB 2.840 43.712 40.800 0.119 0.000 1.443 377 D HN 0.667 nan 8.370 nan 0.000 0.441 378 L N 2.138 123.404 121.223 0.071 0.000 2.499 378 L HA 0.117 4.457 4.340 0.000 0.000 0.273 378 L C 0.808 177.725 176.870 0.079 0.000 1.195 378 L CA -0.077 54.799 54.840 0.060 0.000 0.882 378 L CB 0.042 42.117 42.059 0.028 0.000 1.133 378 L HN 0.252 nan 8.230 nan 0.000 0.483 379 N N 2.462 121.225 118.700 0.105 0.000 2.719 379 N HA 0.078 4.818 4.740 0.000 0.000 0.243 379 N C 0.830 176.430 175.510 0.149 0.000 1.104 379 N CA -0.087 53.035 53.050 0.120 0.000 0.981 379 N CB 0.596 39.158 38.487 0.125 0.000 1.290 379 N HN 0.514 nan 8.380 nan 0.000 0.513 380 Q N 1.077 120.934 119.800 0.095 0.000 2.217 380 Q HA -0.244 4.096 4.340 0.000 0.000 0.209 380 Q C 0.897 176.935 176.000 0.063 0.000 0.988 380 Q CA 1.605 57.449 55.803 0.068 0.000 0.878 380 Q CB 0.060 28.826 28.738 0.047 0.000 0.909 380 Q HN 0.712 nan 8.270 nan 0.000 0.424 381 E N 0.174 120.421 120.200 0.078 0.000 2.031 381 E HA -0.187 4.163 4.350 0.000 0.000 0.193 381 E C 1.734 178.380 176.600 0.077 0.000 0.994 381 E CA 1.072 57.510 56.400 0.062 0.000 0.800 381 E CB -0.219 29.516 29.700 0.058 0.000 0.752 381 E HN 0.286 nan 8.360 nan 0.000 0.447 382 F N 1.628 121.571 119.950 -0.012 0.000 2.102 382 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 382 F C 2.124 177.937 175.800 0.022 0.000 1.105 382 F CA 1.012 59.006 58.000 -0.009 0.000 1.239 382 F CB -0.294 38.711 39.000 0.007 0.000 0.991 382 F HN -0.008 nan 8.300 nan 0.000 0.474 383 L N 0.755 121.969 121.223 -0.016 0.000 2.131 383 L HA 0.001 4.341 4.340 0.000 0.000 0.210 383 L C 2.318 179.117 176.870 -0.118 0.000 1.092 383 L CA 2.032 56.813 54.840 -0.098 0.000 0.759 383 L CB -1.395 40.688 42.059 0.040 0.000 0.903 383 L HN 0.198 nan 8.230 nan 0.000 0.435 384 A N -1.239 121.540 122.820 -0.068 0.000 2.016 384 A HA -0.089 4.231 4.320 0.000 0.000 0.217 384 A C 2.186 179.723 177.584 -0.079 0.000 1.162 384 A CA 1.080 53.084 52.037 -0.054 0.000 0.662 384 A CB -0.876 18.111 19.000 -0.021 0.000 0.812 384 A HN 0.599 nan 8.150 nan 0.000 0.450 385 S N -0.815 114.815 115.700 -0.116 0.000 2.805 385 S HA 0.321 4.791 4.470 0.000 0.000 0.230 385 S C 0.496 175.014 174.600 -0.138 0.000 0.968 385 S CA 0.489 58.622 58.200 -0.112 0.000 0.976 385 S CB -1.002 62.131 63.200 -0.110 0.000 0.787 385 S HN 1.159 nan 8.310 nan 0.000 0.533 386 L N 0.000 121.138 121.223 -0.142 0.000 2.949 386 L HA 0.000 4.340 4.340 0.000 0.000 0.249 386 L CA 0.000 54.770 54.840 -0.116 0.000 0.813 386 L CB 0.000 42.012 42.059 -0.078 0.000 0.961 386 L HN 0.000 nan 8.230 nan 0.000 0.502