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 2ntp_1_B DATA FIRST_RESID 25 DATA SEQUENCE ATTYNAVVSK SSSDGKTFKT IADAIASAPA GSTPFVILIK NGVYNERLTI DATA SEQUENCE TRNNLHLKGE SRNGAVIAAA TAAGTLKSDG SKWGTAGSST ITISAKDFSA DATA SEQUENCE QSLTIRNDFD FPANQAKSDS DSSKIKDTQA VALYVTKSGD RAYFKDVSLV DATA SEQUENCE GYQDTLYVSG GRSFFSDcRI SGTVDFIFGD GTALFNNcDL VSRYRADVKS DATA SEQUENCE GNVSGYLTAP STNINQKYGL VITNSRVIRE SDSVPAKSYG LGRPWHPTTT DATA SEQUENCE FSDGRYADPN AIGQTVFLNT SMDNHIYGWD KMSGKDKNGN TIWFNPEDSR DATA SEQUENCE FFEYKSYGAG ATVSKDRRQL TDAQAAEYTQ SKVLGDWTPT LP 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.511 177.584 -0.121 0.000 1.274 25 A CA 0.000 51.987 52.037 -0.084 0.000 0.836 25 A CB 0.000 18.957 19.000 -0.071 0.000 0.831 26 T N -0.550 113.907 114.554 -0.162 0.000 2.879 26 T HA 0.817 5.168 4.350 0.002 0.000 0.290 26 T C -0.397 174.079 174.700 -0.372 0.000 0.993 26 T CA -0.399 61.544 62.100 -0.260 0.000 0.975 26 T CB 1.804 70.508 68.868 -0.273 0.000 0.981 26 T HN 1.396 nan 8.240 nan 0.000 0.439 27 T N 1.649 115.947 114.554 -0.427 0.000 2.906 27 T HA 0.664 5.015 4.350 0.002 0.000 0.295 27 T C -1.739 172.632 174.700 -0.547 0.000 1.075 27 T CA -0.613 61.226 62.100 -0.434 0.000 1.005 27 T CB 0.977 69.724 68.868 -0.202 0.000 1.136 27 T HN 0.540 nan 8.240 nan 0.000 0.498 28 Y N 2.620 122.862 120.300 -0.098 0.000 2.352 28 Y HA 0.396 4.947 4.550 0.001 0.000 0.339 28 Y C 1.335 177.126 175.900 -0.181 0.000 0.992 28 Y CA -0.895 57.120 58.100 -0.141 0.000 1.100 28 Y CB 1.335 39.735 38.460 -0.100 0.000 1.192 28 Y HN 0.683 nan 8.280 nan 0.000 0.458 29 N N 1.498 120.080 118.700 -0.198 0.000 2.300 29 N HA 0.201 4.942 4.740 0.002 0.000 0.179 29 N C -0.197 175.195 175.510 -0.197 0.000 1.016 29 N CA 0.940 53.766 53.050 -0.373 0.000 0.876 29 N CB 0.333 38.164 38.487 -1.094 0.000 0.979 29 N HN 0.637 nan 8.380 nan 0.000 0.432 30 A N -0.337 122.396 122.820 -0.145 0.000 2.572 30 A HA 0.685 5.006 4.320 0.002 0.000 0.295 30 A C -1.485 176.148 177.584 0.082 0.000 1.072 30 A CA -0.557 51.548 52.037 0.114 0.000 0.691 30 A CB 1.422 20.518 19.000 0.160 0.000 1.291 30 A HN -0.128 nan 8.150 nan 0.000 0.404 31 V N 1.098 121.120 119.914 0.180 0.000 2.588 31 V HA 0.571 4.692 4.120 0.002 0.000 0.304 31 V C -0.551 175.636 176.094 0.154 0.000 1.042 31 V CA -0.600 61.735 62.300 0.059 0.000 0.877 31 V CB 1.697 33.522 31.823 0.004 0.000 0.996 31 V HN 0.737 nan 8.190 nan 0.000 0.425 32 V N 3.834 123.777 119.914 0.048 0.000 2.435 32 V HA 0.845 4.965 4.120 0.002 0.000 0.290 32 V C 0.071 176.220 176.094 0.092 0.000 1.030 32 V CA -0.194 62.151 62.300 0.075 0.000 0.881 32 V CB 1.758 33.524 31.823 -0.095 0.000 0.983 32 V HN 1.074 nan 8.190 nan 0.000 0.445 33 S N 3.670 119.478 115.700 0.179 0.000 2.579 33 S HA 0.541 5.012 4.470 0.002 0.000 0.272 33 S C 0.036 174.762 174.600 0.211 0.000 1.141 33 S CA -0.920 57.398 58.200 0.198 0.000 0.843 33 S CB 2.274 65.534 63.200 0.099 0.000 1.122 33 S HN 0.412 nan 8.310 nan 0.000 0.468 34 K N 0.924 121.411 120.400 0.144 0.000 2.296 34 K HA 0.238 4.559 4.320 0.002 0.000 0.200 34 K C 0.249 176.869 176.600 0.034 0.000 1.048 34 K CA 0.483 56.796 56.287 0.044 0.000 0.966 34 K CB -0.208 32.258 32.500 -0.056 0.000 0.754 34 K HN 0.620 nan 8.250 nan 0.000 0.466 35 S N 0.909 116.632 115.700 0.039 0.000 2.508 35 S HA 0.095 4.566 4.470 0.002 0.000 0.284 35 S C 1.038 175.652 174.600 0.024 0.000 1.192 35 S CA -0.497 57.717 58.200 0.023 0.000 1.070 35 S CB 1.701 64.911 63.200 0.017 0.000 1.004 35 S HN 0.268 nan 8.310 nan 0.000 0.493 36 S N 1.357 117.066 115.700 0.014 0.000 2.527 36 S HA -0.035 4.436 4.470 0.002 0.000 0.222 36 S C 1.680 176.282 174.600 0.003 0.000 0.985 36 S CA 0.618 58.822 58.200 0.008 0.000 0.921 36 S CB -0.128 63.075 63.200 0.005 0.000 0.772 36 S HN 0.558 nan 8.310 nan 0.000 0.529 37 S N 1.451 117.154 115.700 0.005 0.000 2.481 37 S HA -0.044 4.427 4.470 0.002 0.000 0.231 37 S C 1.055 175.657 174.600 0.004 0.000 0.996 37 S CA 0.847 59.049 58.200 0.004 0.000 0.942 37 S CB -0.576 62.626 63.200 0.004 0.000 0.768 37 S HN 0.524 nan 8.310 nan 0.000 0.520 38 D N 0.566 120.971 120.400 0.007 0.000 2.144 38 D HA 0.227 4.868 4.640 0.002 0.000 0.200 38 D C 1.568 177.868 176.300 0.001 0.000 0.978 38 D CA 1.376 55.380 54.000 0.008 0.000 0.833 38 D CB -0.134 40.675 40.800 0.015 0.000 0.961 38 D HN 0.551 nan 8.370 nan 0.000 0.470 39 G N 0.341 109.138 108.800 -0.006 0.000 2.952 39 G HA2 -0.225 3.736 3.960 0.002 0.000 0.226 39 G HA3 -0.225 3.736 3.960 0.002 0.000 0.226 39 G C -0.691 174.187 174.900 -0.036 0.000 1.462 39 G CA -0.121 44.970 45.100 -0.016 0.000 1.157 39 G HN 0.298 nan 8.290 nan 0.000 0.544 40 K N 1.932 122.308 120.400 -0.040 0.000 2.751 40 K HA 0.475 4.796 4.320 0.002 0.000 0.252 40 K C 0.058 176.599 176.600 -0.099 0.000 1.277 40 K CA 0.509 56.750 56.287 -0.077 0.000 1.226 40 K CB -0.045 32.423 32.500 -0.054 0.000 1.658 40 K HN 0.780 nan 8.250 nan 0.000 0.303 41 T N -2.086 112.406 114.554 -0.103 0.000 2.908 41 T HA 0.498 4.848 4.350 0.002 0.000 0.290 41 T C -0.323 174.306 174.700 -0.118 0.000 1.034 41 T CA -0.859 61.210 62.100 -0.052 0.000 1.010 41 T CB 0.762 69.648 68.868 0.030 0.000 1.068 41 T HN 0.158 nan 8.240 nan 0.000 0.481 42 F N 1.134 121.107 119.950 0.038 0.000 2.389 42 F HA 0.439 4.967 4.527 0.001 0.000 0.337 42 F C 1.870 177.709 175.800 0.067 0.000 1.112 42 F CA -0.611 57.418 58.000 0.048 0.000 1.192 42 F CB 1.213 40.241 39.000 0.047 0.000 1.185 42 F HN 0.624 nan 8.300 nan 0.000 0.552 43 K N -0.079 120.474 120.400 0.256 0.000 2.186 43 K HA 0.018 4.339 4.320 0.002 0.000 0.202 43 K C 0.552 177.307 176.600 0.257 0.000 1.052 43 K CA 1.031 57.443 56.287 0.209 0.000 0.965 43 K CB 0.077 32.663 32.500 0.143 0.000 0.746 43 K HN 0.747 nan 8.250 nan 0.000 0.457 44 T N -2.719 111.974 114.554 0.233 0.000 2.908 44 T HA 0.382 4.732 4.350 0.002 0.000 0.290 44 T C 1.074 175.814 174.700 0.067 0.000 1.034 44 T CA -0.820 61.389 62.100 0.182 0.000 1.010 44 T CB 1.533 70.487 68.868 0.144 0.000 1.068 44 T HN -0.100 nan 8.240 nan 0.000 0.481 45 I N 1.474 122.029 120.570 -0.026 0.000 2.252 45 I HA -0.039 4.132 4.170 0.002 0.000 0.245 45 I C 3.016 179.085 176.117 -0.080 0.000 1.102 45 I CA 1.424 62.659 61.300 -0.109 0.000 1.385 45 I CB -0.711 37.199 38.000 -0.150 0.000 1.064 45 I HN 0.881 nan 8.210 nan 0.000 0.414 46 A N 0.787 123.589 122.820 -0.031 0.000 1.908 46 A HA -0.265 4.056 4.320 0.002 0.000 0.218 46 A C 1.965 179.508 177.584 -0.068 0.000 1.181 46 A CA 2.280 54.297 52.037 -0.033 0.000 0.627 46 A CB -0.637 18.366 19.000 0.005 0.000 0.818 46 A HN 0.354 nan 8.150 nan 0.000 0.445 47 D N -0.109 120.265 120.400 -0.044 0.000 2.117 47 D HA -0.021 4.620 4.640 0.002 0.000 0.198 47 D C 2.248 178.303 176.300 -0.408 0.000 0.982 47 D CA 1.487 55.456 54.000 -0.052 0.000 0.828 47 D CB -0.473 40.432 40.800 0.176 0.000 0.967 47 D HN 0.431 nan 8.370 nan 0.000 0.464 48 A N 0.681 123.109 122.820 -0.653 0.000 1.902 48 A HA -0.131 4.190 4.320 0.002 0.000 0.217 48 A C 2.371 179.692 177.584 -0.438 0.000 1.181 48 A CA 0.887 52.286 52.037 -1.064 0.000 0.623 48 A CB -0.686 17.948 19.000 -0.610 0.000 0.818 48 A HN 0.186 nan 8.150 nan 0.000 0.443 49 I N -0.236 120.192 120.570 -0.236 0.000 2.179 49 I HA -0.270 3.901 4.170 0.002 0.000 0.242 49 I C 2.957 178.924 176.117 -0.250 0.000 1.088 49 I CA 1.088 62.292 61.300 -0.160 0.000 1.357 49 I CB -0.358 37.592 38.000 -0.084 0.000 1.051 49 I HN 0.343 nan 8.210 nan 0.000 0.409 50 A N 0.623 123.323 122.820 -0.200 0.000 1.978 50 A HA -0.237 4.084 4.320 0.002 0.000 0.220 50 A C 2.449 179.920 177.584 -0.189 0.000 1.170 50 A CA 2.082 54.023 52.037 -0.161 0.000 0.636 50 A CB -0.838 18.110 19.000 -0.087 0.000 0.810 50 A HN 0.544 nan 8.150 nan 0.000 0.448 51 S N 0.111 115.676 115.700 -0.226 0.000 2.469 51 S HA 0.275 4.746 4.470 0.002 0.000 0.238 51 S C 1.056 175.505 174.600 -0.251 0.000 0.998 51 S CA 0.560 58.683 58.200 -0.128 0.000 0.957 51 S CB -0.840 62.342 63.200 -0.030 0.000 0.764 51 S HN 1.043 nan 8.310 nan 0.000 0.514 52 A N 3.722 126.146 122.820 -0.659 0.000 2.511 52 A HA 0.473 4.794 4.320 0.002 0.000 0.242 52 A C -1.723 175.592 177.584 -0.449 0.000 1.069 52 A CA -1.227 50.141 52.037 -1.116 0.000 0.763 52 A CB -0.346 17.709 19.000 -1.576 0.000 1.001 52 A HN 0.489 nan 8.150 nan 0.000 0.498 53 P HA 0.272 nan 4.420 nan 0.000 0.269 53 P C -0.032 177.199 177.300 -0.116 0.000 1.209 53 P CA 0.091 63.126 63.100 -0.108 0.000 0.776 53 P CB 0.594 32.285 31.700 -0.015 0.000 0.876 54 A N 1.951 124.725 122.820 -0.078 0.000 2.498 54 A HA 0.508 4.829 4.320 0.002 0.000 0.239 54 A C 0.970 178.528 177.584 -0.044 0.000 1.068 54 A CA 1.096 53.094 52.037 -0.065 0.000 0.766 54 A CB -1.046 17.926 19.000 -0.046 0.000 1.003 54 A HN 0.951 nan 8.150 nan 0.000 0.497 55 G N 0.115 108.890 108.800 -0.042 0.000 2.280 55 G HA2 0.321 4.282 3.960 0.002 0.000 0.277 55 G HA3 0.321 4.282 3.960 0.002 0.000 0.277 55 G C 0.195 175.085 174.900 -0.017 0.000 1.288 55 G CA 0.447 45.533 45.100 -0.023 0.000 1.075 55 G HN 2.055 nan 8.290 nan 0.000 0.480 56 S N -1.156 114.545 115.700 0.003 0.000 2.960 56 S HA 0.436 4.907 4.470 0.002 0.000 0.256 56 S C 0.668 175.294 174.600 0.045 0.000 1.017 56 S CA 1.036 59.245 58.200 0.015 0.000 1.144 56 S CB -0.023 63.179 63.200 0.003 0.000 1.109 56 S HN 1.963 nan 8.310 nan 0.000 0.638 57 T N 2.276 116.864 114.554 0.057 0.000 2.926 57 T HA 0.380 4.731 4.350 0.002 0.000 0.307 57 T C -2.687 172.094 174.700 0.136 0.000 1.059 57 T CA -1.280 60.869 62.100 0.082 0.000 1.122 57 T CB -0.117 68.800 68.868 0.082 0.000 0.972 57 T HN 0.109 nan 8.240 nan 0.000 0.545 58 P HA 0.223 nan 4.420 nan 0.000 0.268 58 P C -1.187 176.270 177.300 0.262 0.000 1.204 58 P CA -0.227 62.999 63.100 0.210 0.000 0.768 58 P CB 0.138 31.901 31.700 0.104 0.000 0.842 59 F N 3.708 123.746 119.950 0.148 0.000 2.539 59 F HA 0.353 4.881 4.527 0.002 0.000 0.328 59 F C -1.033 174.844 175.800 0.130 0.000 1.148 59 F CA -0.740 57.316 58.000 0.094 0.000 0.940 59 F CB 1.490 40.515 39.000 0.041 0.000 1.194 59 F HN -0.009 nan 8.300 nan 0.000 0.438 60 V N 7.409 127.177 119.914 -0.244 0.000 2.409 60 V HA 0.475 4.596 4.120 0.002 0.000 0.291 60 V C -0.171 175.860 176.094 -0.106 0.000 1.020 60 V CA -0.697 61.566 62.300 -0.061 0.000 0.848 60 V CB 1.607 33.411 31.823 -0.032 0.000 0.990 60 V HN 0.563 nan 8.190 nan 0.000 0.430 61 I N 5.460 126.028 120.570 -0.003 0.000 2.389 61 I HA 0.397 4.568 4.170 0.002 0.000 0.288 61 I C -0.598 175.455 176.117 -0.106 0.000 0.999 61 I CA -0.723 60.550 61.300 -0.045 0.000 1.129 61 I CB 1.861 39.859 38.000 -0.003 0.000 1.288 61 I HN 0.437 nan 8.210 nan 0.000 0.444 62 L N 8.414 129.458 121.223 -0.299 0.000 2.305 62 L HA 0.506 4.846 4.340 0.002 0.000 0.281 62 L C -0.631 176.077 176.870 -0.270 0.000 1.085 62 L CA 0.257 54.798 54.840 -0.500 0.000 0.813 62 L CB 0.629 42.026 42.059 -1.102 0.000 1.157 62 L HN 0.406 nan 8.230 nan 0.000 0.436 63 I N 6.067 126.513 120.570 -0.208 0.000 2.359 63 I HA 0.313 4.484 4.170 0.002 0.000 0.284 63 I C -0.042 176.029 176.117 -0.076 0.000 1.018 63 I CA -0.829 60.364 61.300 -0.178 0.000 1.173 63 I CB 0.772 38.631 38.000 -0.236 0.000 1.326 63 I HN 0.488 nan 8.210 nan 0.000 0.462 64 K N 4.099 124.496 120.400 -0.005 0.000 2.276 64 K HA 0.187 4.508 4.320 0.002 0.000 0.259 64 K C -0.050 176.651 176.600 0.168 0.000 1.001 64 K CA -0.519 55.803 56.287 0.060 0.000 0.927 64 K CB 0.411 32.949 32.500 0.062 0.000 0.969 64 K HN 0.413 nan 8.250 nan 0.000 0.490 65 N N 0.732 119.498 118.700 0.110 0.000 2.292 65 N HA 0.067 4.808 4.740 0.002 0.000 0.258 65 N C 0.439 176.015 175.510 0.111 0.000 1.261 65 N CA 0.944 54.061 53.050 0.111 0.000 0.845 65 N CB 0.367 38.885 38.487 0.053 0.000 1.064 65 N HN 0.731 nan 8.380 nan 0.000 0.471 66 G N -0.648 108.204 108.800 0.087 0.000 2.339 66 G HA2 0.170 4.131 3.960 0.002 0.000 0.302 66 G HA3 0.170 4.131 3.960 0.002 0.000 0.302 66 G C -1.663 173.133 174.900 -0.172 0.000 1.425 66 G CA -0.821 44.194 45.100 -0.142 0.000 0.899 66 G HN 0.319 nan 8.290 nan 0.000 0.619 67 V N 1.126 120.870 119.914 -0.285 0.000 2.333 67 V HA 0.454 4.575 4.120 0.002 0.000 0.274 67 V C -0.920 175.001 176.094 -0.287 0.000 1.028 67 V CA -0.512 61.698 62.300 -0.150 0.000 0.851 67 V CB 0.542 32.323 31.823 -0.070 0.000 1.000 67 V HN 0.543 nan 8.190 nan 0.000 0.456 68 Y N 3.130 123.447 120.300 0.029 0.000 2.434 68 Y HA 0.289 4.839 4.550 0.001 0.000 0.341 68 Y C 0.971 176.889 175.900 0.030 0.000 0.965 68 Y CA -0.480 57.639 58.100 0.032 0.000 1.205 68 Y CB 0.671 39.153 38.460 0.036 0.000 1.121 68 Y HN 0.612 nan 8.280 nan 0.000 0.507 69 N N 4.801 123.567 118.700 0.111 0.000 2.739 69 N HA 0.072 4.813 4.740 0.002 0.000 0.266 69 N C -1.028 174.533 175.510 0.086 0.000 1.168 69 N CA 0.107 53.204 53.050 0.079 0.000 1.055 69 N CB 0.174 38.687 38.487 0.044 0.000 1.393 69 N HN 0.762 nan 8.380 nan 0.000 0.514 70 E N 1.845 122.100 120.200 0.091 0.000 2.356 70 E HA 0.380 4.731 4.350 0.002 0.000 0.275 70 E C -0.991 175.632 176.600 0.038 0.000 0.904 70 E CA -0.813 55.629 56.400 0.070 0.000 0.757 70 E CB 2.274 32.029 29.700 0.091 0.000 1.232 70 E HN 0.357 nan 8.360 nan 0.000 0.442 71 R N 1.798 122.305 120.500 0.013 0.000 2.494 71 R HA 0.579 4.920 4.340 0.002 0.000 0.305 71 R C -0.772 175.526 176.300 -0.005 0.000 0.959 71 R CA -0.622 55.469 56.100 -0.014 0.000 0.864 71 R CB 1.226 31.485 30.300 -0.068 0.000 1.159 71 R HN 0.320 nan 8.270 nan 0.000 0.446 72 L N 1.504 122.722 121.223 -0.009 0.000 2.386 72 L HA 0.531 4.872 4.340 0.002 0.000 0.271 72 L C -0.395 176.453 176.870 -0.038 0.000 0.993 72 L CA -0.790 54.039 54.840 -0.018 0.000 0.819 72 L CB 2.575 44.624 42.059 -0.017 0.000 1.294 72 L HN 0.532 nan 8.230 nan 0.000 0.414 73 T N 3.664 118.191 114.554 -0.044 0.000 2.815 73 T HA 0.504 4.854 4.350 0.002 0.000 0.289 73 T C -0.290 174.351 174.700 -0.098 0.000 1.000 73 T CA -0.376 61.683 62.100 -0.068 0.000 0.958 73 T CB 1.133 69.980 68.868 -0.034 0.000 0.944 73 T HN 0.155 nan 8.240 nan 0.000 0.442 74 I N 4.656 125.130 120.570 -0.160 0.000 2.312 74 I HA 0.255 4.426 4.170 0.002 0.000 0.291 74 I C 1.585 177.613 176.117 -0.148 0.000 1.031 74 I CA -0.319 60.878 61.300 -0.172 0.000 1.293 74 I CB 0.555 38.366 38.000 -0.314 0.000 1.403 74 I HN 0.776 nan 8.210 nan 0.000 0.484 75 T N 2.501 116.991 114.554 -0.106 0.000 3.040 75 T HA 0.199 4.550 4.350 0.002 0.000 0.266 75 T C 0.820 175.471 174.700 -0.082 0.000 1.005 75 T CA -0.295 61.749 62.100 -0.094 0.000 0.906 75 T CB 0.457 69.278 68.868 -0.077 0.000 1.082 75 T HN 0.437 nan 8.240 nan 0.000 0.531 76 R N 2.075 122.529 120.500 -0.077 0.000 2.254 76 R HA 0.358 4.699 4.340 0.002 0.000 0.318 76 R C -0.770 175.500 176.300 -0.050 0.000 1.031 76 R CA -0.607 55.452 56.100 -0.069 0.000 0.905 76 R CB 0.448 30.694 30.300 -0.090 0.000 1.050 76 R HN 0.164 nan 8.270 nan 0.000 0.456 77 N N 2.707 121.379 118.700 -0.048 0.000 2.479 77 N HA -0.072 4.669 4.740 0.002 0.000 0.257 77 N C 0.179 175.671 175.510 -0.029 0.000 1.232 77 N CA 0.410 53.436 53.050 -0.040 0.000 0.920 77 N CB 0.320 38.785 38.487 -0.037 0.000 1.105 77 N HN 0.660 nan 8.380 nan 0.000 0.444 78 N N -0.261 118.408 118.700 -0.052 0.000 2.780 78 N HA -0.196 4.544 4.740 0.002 0.000 0.248 78 N C -1.254 174.143 175.510 -0.190 0.000 1.102 78 N CA 0.278 53.303 53.050 -0.042 0.000 0.697 78 N CB -1.150 37.398 38.487 0.101 0.000 1.028 78 N HN 0.533 nan 8.380 nan 0.000 0.554 79 L N 1.640 122.671 121.223 -0.319 0.000 2.307 79 L HA 0.509 4.850 4.340 0.002 0.000 0.282 79 L C -0.364 176.089 176.870 -0.695 0.000 1.051 79 L CA -0.388 54.323 54.840 -0.215 0.000 0.804 79 L CB 0.996 43.097 42.059 0.070 0.000 1.197 79 L HN 0.182 nan 8.230 nan 0.000 0.431 80 H N 6.324 125.346 119.070 -0.080 0.000 2.840 80 H HA 0.414 4.971 4.556 0.002 0.000 0.340 80 H C -1.213 174.006 175.328 -0.182 0.000 1.004 80 H CA -0.594 55.289 56.048 -0.275 0.000 1.288 80 H CB 1.496 31.147 29.762 -0.185 0.000 1.607 80 H HN 0.517 nan 8.280 nan 0.000 0.522 81 L N 2.611 123.719 121.223 -0.192 0.000 2.307 81 L HA 0.462 4.803 4.340 0.002 0.000 0.284 81 L C 0.169 176.994 176.870 -0.075 0.000 1.023 81 L CA -0.553 54.244 54.840 -0.073 0.000 0.810 81 L CB 1.854 43.914 42.059 0.003 0.000 1.231 81 L HN 0.326 nan 8.230 nan 0.000 0.423 82 K N 1.945 122.318 120.400 -0.045 0.000 2.579 82 K HA 0.515 4.836 4.320 0.002 0.000 0.250 82 K C -0.272 176.289 176.600 -0.065 0.000 0.952 82 K CA -0.443 55.822 56.287 -0.036 0.000 0.857 82 K CB 1.775 34.301 32.500 0.044 0.000 1.123 82 K HN 0.754 nan 8.250 nan 0.000 0.433 83 G N 1.870 110.648 108.800 -0.037 0.000 2.476 83 G HA2 0.013 3.974 3.960 0.002 0.000 0.269 83 G HA3 0.013 3.974 3.960 0.002 0.000 0.269 83 G C 0.434 175.319 174.900 -0.024 0.000 1.195 83 G CA -0.325 44.758 45.100 -0.028 0.000 0.843 83 G HN 0.899 nan 8.290 nan 0.000 0.545 84 E N -0.337 119.853 120.200 -0.018 0.000 2.110 84 E HA -0.056 4.295 4.350 0.002 0.000 0.193 84 E C 0.937 177.543 176.600 0.010 0.000 0.988 84 E CA 1.250 57.644 56.400 -0.009 0.000 0.804 84 E CB 0.083 29.784 29.700 0.001 0.000 0.745 84 E HN 0.493 nan 8.360 nan 0.000 0.458 85 S N -1.987 113.725 115.700 0.020 0.000 2.537 85 S HA 0.296 4.767 4.470 0.002 0.000 0.271 85 S C 0.049 174.668 174.600 0.031 0.000 1.148 85 S CA -0.893 57.321 58.200 0.023 0.000 0.868 85 S CB 1.592 64.806 63.200 0.023 0.000 1.115 85 S HN 0.179 nan 8.310 nan 0.000 0.461 86 R N 1.777 122.295 120.500 0.030 0.000 2.081 86 R HA -0.073 4.268 4.340 0.002 0.000 0.235 86 R C 1.690 178.012 176.300 0.036 0.000 1.131 86 R CA 2.095 58.218 56.100 0.037 0.000 0.960 86 R CB -0.607 29.714 30.300 0.035 0.000 0.856 86 R HN 0.858 nan 8.270 nan 0.000 0.436 87 N N -1.483 117.234 118.700 0.028 0.000 2.166 87 N HA -0.117 4.623 4.740 0.002 0.000 0.186 87 N C 1.477 177.004 175.510 0.028 0.000 1.019 87 N CA 1.066 54.130 53.050 0.023 0.000 0.856 87 N CB -0.034 38.462 38.487 0.015 0.000 0.993 87 N HN 0.332 nan 8.380 nan 0.000 0.426 88 G N -0.606 108.215 108.800 0.036 0.000 2.850 88 G HA2 0.349 4.310 3.960 0.002 0.000 0.211 88 G HA3 0.349 4.310 3.960 0.002 0.000 0.211 88 G C 0.015 174.958 174.900 0.072 0.000 1.124 88 G CA -0.081 45.044 45.100 0.041 0.000 0.769 88 G HN 0.258 nan 8.290 nan 0.000 0.535 89 A N 0.909 123.781 122.820 0.087 0.000 2.280 89 A HA 0.681 5.002 4.320 0.002 0.000 0.320 89 A C -0.959 176.711 177.584 0.142 0.000 1.366 89 A CA -0.303 51.818 52.037 0.139 0.000 0.938 89 A CB 0.929 19.986 19.000 0.096 0.000 1.157 89 A HN 0.194 nan 8.150 nan 0.000 0.536 90 V N 4.258 124.291 119.914 0.198 0.000 2.588 90 V HA 0.430 4.551 4.120 0.002 0.000 0.304 90 V C -0.386 175.843 176.094 0.224 0.000 1.042 90 V CA -0.301 62.095 62.300 0.160 0.000 0.877 90 V CB 1.690 33.573 31.823 0.100 0.000 0.996 90 V HN 0.740 nan 8.190 nan 0.000 0.425 91 I N 4.035 124.703 120.570 0.162 0.000 2.355 91 I HA 0.815 4.986 4.170 0.002 0.000 0.288 91 I C 0.154 176.338 176.117 0.111 0.000 0.999 91 I CA -0.360 61.033 61.300 0.155 0.000 1.163 91 I CB 1.592 39.661 38.000 0.117 0.000 1.316 91 I HN 0.713 nan 8.210 nan 0.000 0.454 92 A N 5.176 128.058 122.820 0.103 0.000 2.486 92 A HA 0.990 5.311 4.320 0.002 0.000 0.300 92 A C -1.087 176.531 177.584 0.057 0.000 1.048 92 A CA -0.493 51.587 52.037 0.072 0.000 0.696 92 A CB 1.919 20.957 19.000 0.063 0.000 1.278 92 A HN 0.847 nan 8.150 nan 0.000 0.405 93 A N 0.293 123.139 122.820 0.044 0.000 2.604 93 A HA 0.872 5.193 4.320 0.002 0.000 0.295 93 A C -0.560 177.046 177.584 0.036 0.000 1.067 93 A CA 0.066 52.118 52.037 0.025 0.000 0.683 93 A CB 1.149 20.142 19.000 -0.011 0.000 1.281 93 A HN 2.469 nan 8.150 nan 0.000 0.407 94 A N 1.189 124.035 122.820 0.043 0.000 2.256 94 A HA 0.765 5.086 4.320 0.002 0.000 0.317 94 A C -0.310 177.302 177.584 0.047 0.000 1.318 94 A CA -0.227 51.869 52.037 0.099 0.000 0.894 94 A CB 0.082 19.163 19.000 0.136 0.000 1.165 94 A HN 1.127 nan 8.150 nan 0.000 0.525 95 T N 1.539 116.098 114.554 0.009 0.000 3.293 95 T HA 0.606 4.957 4.350 0.002 0.000 0.320 95 T C -0.193 174.390 174.700 -0.194 0.000 0.995 95 T CA -0.025 61.988 62.100 -0.145 0.000 1.041 95 T CB 1.400 70.041 68.868 -0.377 0.000 1.058 95 T HN 1.141 nan 8.240 nan 0.000 0.453 96 A N 1.849 124.465 122.820 -0.340 0.000 2.269 96 A HA 0.908 5.229 4.320 0.002 0.000 0.319 96 A C 1.592 179.048 177.584 -0.212 0.000 1.110 96 A CA -0.202 51.507 52.037 -0.546 0.000 0.847 96 A CB 0.367 18.600 19.000 -1.277 0.000 1.161 96 A HN 1.057 nan 8.150 nan 0.000 0.497 97 A N 0.557 123.281 122.820 -0.160 0.000 1.940 97 A HA 0.054 4.375 4.320 0.002 0.000 0.219 97 A C 1.906 179.502 177.584 0.019 0.000 1.176 97 A CA 2.243 54.269 52.037 -0.017 0.000 0.631 97 A CB -0.974 18.006 19.000 -0.034 0.000 0.814 97 A HN 1.500 nan 8.150 nan 0.000 0.446 98 G N -1.331 107.437 108.800 -0.053 0.000 2.985 98 G HA2 0.258 4.219 3.960 0.002 0.000 0.209 98 G HA3 0.258 4.219 3.960 0.002 0.000 0.209 98 G C 0.533 175.451 174.900 0.031 0.000 1.165 98 G CA 0.579 45.672 45.100 -0.011 0.000 0.776 98 G HN 0.371 nan 8.290 nan 0.000 0.541 99 T N 1.559 116.151 114.554 0.064 0.000 2.916 99 T HA 0.306 4.657 4.350 0.002 0.000 0.303 99 T C 0.279 175.127 174.700 0.247 0.000 1.025 99 T CA 0.143 62.347 62.100 0.172 0.000 1.142 99 T CB 1.226 70.217 68.868 0.205 0.000 0.947 99 T HN -0.029 nan 8.240 nan 0.000 0.544 100 L N 3.472 124.786 121.223 0.153 0.000 2.334 100 L HA 0.424 4.765 4.340 0.002 0.000 0.277 100 L C 0.928 177.798 176.870 -0.001 0.000 1.075 100 L CA -0.841 54.022 54.840 0.038 0.000 0.804 100 L CB 0.930 42.999 42.059 0.017 0.000 1.174 100 L HN 0.544 nan 8.230 nan 0.000 0.438 101 K N 0.916 121.175 120.400 -0.236 0.000 2.440 101 K HA 0.233 4.554 4.320 0.002 0.000 0.252 101 K C 1.132 177.660 176.600 -0.120 0.000 1.044 101 K CA -0.549 55.559 56.287 -0.297 0.000 0.962 101 K CB 0.503 32.639 32.500 -0.607 0.000 1.269 101 K HN 0.498 nan 8.250 nan 0.000 0.505 102 S N 1.534 117.174 115.700 -0.101 0.000 2.382 102 S HA -0.147 4.324 4.470 0.002 0.000 0.228 102 S C 1.207 175.772 174.600 -0.059 0.000 1.027 102 S CA 1.893 60.065 58.200 -0.048 0.000 0.991 102 S CB -0.423 62.759 63.200 -0.030 0.000 0.823 102 S HN 0.690 nan 8.310 nan 0.000 0.469 103 D N 0.317 120.662 120.400 -0.093 0.000 2.363 103 D HA 0.202 4.843 4.640 0.002 0.000 0.226 103 D C 1.250 177.508 176.300 -0.071 0.000 1.020 103 D CA 0.763 54.717 54.000 -0.077 0.000 0.892 103 D CB -0.728 40.019 40.800 -0.088 0.000 0.900 103 D HN 0.413 nan 8.370 nan 0.000 0.531 104 G N -0.132 108.621 108.800 -0.077 0.000 2.176 104 G HA2 -0.275 3.686 3.960 0.002 0.000 0.253 104 G HA3 -0.275 3.686 3.960 0.002 0.000 0.253 104 G C 0.371 175.228 174.900 -0.072 0.000 0.979 104 G CA 0.395 45.460 45.100 -0.058 0.000 0.641 104 G HN 0.843 nan 8.290 nan 0.000 0.530 105 S N -0.399 115.232 115.700 -0.114 0.000 2.646 105 S HA 0.711 5.182 4.470 0.002 0.000 0.276 105 S C 0.201 174.707 174.600 -0.156 0.000 1.222 105 S CA -0.469 57.660 58.200 -0.119 0.000 1.014 105 S CB 1.878 65.000 63.200 -0.130 0.000 0.991 105 S HN 0.428 nan 8.310 nan 0.000 0.533 106 K N 0.675 121.018 120.400 -0.094 0.000 2.237 106 K HA 0.124 4.445 4.320 0.002 0.000 0.270 106 K C 0.142 176.702 176.600 -0.066 0.000 1.015 106 K CA -0.261 55.998 56.287 -0.047 0.000 0.949 106 K CB 0.451 32.958 32.500 0.011 0.000 0.976 106 K HN 0.779 nan 8.250 nan 0.000 0.472 107 W N 1.547 122.843 121.300 -0.008 0.000 2.363 107 W HA -0.107 4.554 4.660 0.002 0.000 0.296 107 W C 1.127 177.650 176.519 0.008 0.000 1.212 107 W CA 1.683 59.029 57.345 0.002 0.000 1.260 107 W CB -0.183 29.274 29.460 -0.004 0.000 1.131 107 W HN 0.957 nan 8.180 nan 0.000 0.530 108 G N -0.622 108.307 108.800 0.216 0.000 2.795 108 G HA2 -0.275 3.686 3.960 0.002 0.000 0.664 108 G HA3 -0.275 3.686 3.960 0.002 0.000 0.664 108 G C 0.403 175.378 174.900 0.126 0.000 1.381 108 G CA -0.249 44.932 45.100 0.135 0.000 0.853 108 G HN 0.032 nan 8.290 nan 0.000 0.545 109 T N 1.023 115.628 114.554 0.085 0.000 2.668 109 T HA 0.086 4.437 4.350 0.002 0.000 0.262 109 T C 2.974 177.734 174.700 0.100 0.000 1.045 109 T CA 3.120 65.254 62.100 0.056 0.000 1.152 109 T CB -0.660 68.209 68.868 0.001 0.000 0.864 109 T HN 1.674 nan 8.240 nan 0.000 0.419 110 A N 1.472 124.367 122.820 0.125 0.000 1.883 110 A HA 0.029 4.350 4.320 0.002 0.000 0.217 110 A C 2.607 180.261 177.584 0.116 0.000 1.186 110 A CA 1.982 54.011 52.037 -0.014 0.000 0.624 110 A CB -1.417 17.607 19.000 0.040 0.000 0.822 110 A HN 0.534 nan 8.150 nan 0.000 0.444 111 G N -0.461 108.460 108.800 0.201 0.000 2.509 111 G HA2 -0.081 3.880 3.960 0.002 0.000 0.218 111 G HA3 -0.081 3.880 3.960 0.002 0.000 0.218 111 G C 1.694 176.692 174.900 0.165 0.000 1.124 111 G CA 1.458 46.748 45.100 0.317 0.000 0.776 111 G HN 0.899 nan 8.290 nan 0.000 0.547 112 S N -0.534 115.206 115.700 0.067 0.000 2.562 112 S HA 0.193 4.664 4.470 0.002 0.000 0.221 112 S C 1.235 175.777 174.600 -0.097 0.000 0.975 112 S CA 0.425 58.569 58.200 -0.093 0.000 0.918 112 S CB -0.047 63.123 63.200 -0.050 0.000 0.772 112 S HN 0.135 nan 8.310 nan 0.000 0.531 113 S N 1.355 117.055 115.700 -0.000 0.000 2.549 113 S HA 0.193 4.664 4.470 0.002 0.000 0.286 113 S C 1.201 175.797 174.600 -0.007 0.000 1.314 113 S CA -0.110 58.122 58.200 0.053 0.000 1.062 113 S CB 0.474 63.779 63.200 0.175 0.000 0.865 113 S HN 0.512 nan 8.310 nan 0.000 0.498 114 T N 5.247 119.808 114.554 0.013 0.000 2.737 114 T HA 0.102 4.453 4.350 0.002 0.000 0.265 114 T C 0.562 175.270 174.700 0.014 0.000 1.038 114 T CA 1.068 63.168 62.100 0.001 0.000 1.144 114 T CB -0.099 68.786 68.868 0.029 0.000 0.866 114 T HN 0.584 nan 8.240 nan 0.000 0.434 115 I N 1.185 121.779 120.570 0.040 0.000 2.436 115 I HA 0.289 4.460 4.170 0.002 0.000 0.289 115 I C -0.778 175.350 176.117 0.018 0.000 1.010 115 I CA -0.541 60.770 61.300 0.017 0.000 1.098 115 I CB 2.361 40.379 38.000 0.030 0.000 1.266 115 I HN -0.058 nan 8.210 nan 0.000 0.434 116 T N 6.577 121.109 114.554 -0.037 0.000 2.786 116 T HA 0.492 4.843 4.350 0.002 0.000 0.283 116 T C -0.165 174.405 174.700 -0.218 0.000 0.992 116 T CA -0.387 61.663 62.100 -0.082 0.000 0.954 116 T CB 1.085 69.937 68.868 -0.027 0.000 0.934 116 T HN 0.170 nan 8.240 nan 0.000 0.440 117 I N 3.331 123.729 120.570 -0.286 0.000 2.306 117 I HA 0.303 4.474 4.170 0.002 0.000 0.288 117 I C 0.544 176.474 176.117 -0.312 0.000 1.036 117 I CA -0.296 60.796 61.300 -0.346 0.000 1.221 117 I CB 0.772 38.579 38.000 -0.322 0.000 1.385 117 I HN 0.567 nan 8.210 nan 0.000 0.472 118 S N 4.891 120.435 115.700 -0.260 0.000 2.668 118 S HA 0.663 5.134 4.470 0.002 0.000 0.244 118 S C 0.251 174.753 174.600 -0.163 0.000 1.140 118 S CA -0.414 57.656 58.200 -0.218 0.000 1.134 118 S CB 0.748 63.833 63.200 -0.190 0.000 0.954 118 S HN 0.772 nan 8.310 nan 0.000 0.490 119 A N 1.291 124.016 122.820 -0.159 0.000 2.593 119 A HA 0.754 5.075 4.320 0.002 0.000 0.290 119 A C -1.129 176.391 177.584 -0.106 0.000 1.126 119 A CA -0.918 51.049 52.037 -0.116 0.000 0.695 119 A CB 1.260 20.203 19.000 -0.095 0.000 1.290 119 A HN 0.273 nan 8.150 nan 0.000 0.414 120 K N 0.703 121.045 120.400 -0.096 0.000 2.087 120 K HA 0.465 4.786 4.320 0.002 0.000 0.255 120 K C -0.947 175.598 176.600 -0.091 0.000 0.988 120 K CA -0.502 55.714 56.287 -0.119 0.000 0.915 120 K CB 0.521 32.944 32.500 -0.127 0.000 1.043 120 K HN 0.635 nan 8.250 nan 0.000 0.457 121 D N 0.958 121.280 120.400 -0.130 0.000 2.772 121 D HA -0.228 4.413 4.640 0.002 0.000 0.233 121 D C -0.643 175.615 176.300 -0.069 0.000 1.143 121 D CA 0.900 54.863 54.000 -0.061 0.000 0.700 121 D CB -1.149 39.651 40.800 0.000 0.000 1.076 121 D HN 0.327 nan 8.370 nan 0.000 0.430 122 F N 1.750 121.564 119.950 -0.226 0.000 2.399 122 F HA 0.346 4.874 4.527 0.002 0.000 0.342 122 F C 0.630 176.276 175.800 -0.255 0.000 1.106 122 F CA -0.229 57.588 58.000 -0.305 0.000 1.196 122 F CB 0.957 39.810 39.000 -0.246 0.000 1.163 122 F HN -0.039 nan 8.300 nan 0.000 0.547 123 S N 4.525 119.529 115.700 -1.160 0.000 2.549 123 S HA 0.910 5.381 4.470 0.002 0.000 0.280 123 S C -1.175 172.675 174.600 -1.250 0.000 1.109 123 S CA -0.576 57.073 58.200 -0.918 0.000 0.905 123 S CB 1.491 64.562 63.200 -0.215 0.000 1.081 123 S HN 1.142 nan 8.310 nan 0.000 0.477 124 A N 1.707 124.030 122.820 -0.829 0.000 2.371 124 A HA 0.825 5.145 4.320 0.002 0.000 0.311 124 A C -0.748 176.700 177.584 -0.226 0.000 1.068 124 A CA -0.679 51.151 52.037 -0.346 0.000 0.744 124 A CB 1.795 20.865 19.000 0.116 0.000 1.239 124 A HN 0.899 nan 8.150 nan 0.000 0.435 125 Q N 1.107 120.822 119.800 -0.142 0.000 2.359 125 Q HA 0.539 4.880 4.340 0.002 0.000 0.274 125 Q C -0.738 175.241 176.000 -0.035 0.000 1.074 125 Q CA -0.333 55.401 55.803 -0.116 0.000 0.810 125 Q CB 1.721 30.369 28.738 -0.150 0.000 1.342 125 Q HN 1.080 nan 8.270 nan 0.000 0.427 126 S N 1.331 117.024 115.700 -0.012 0.000 3.608 126 S HA -0.198 4.273 4.470 0.002 0.000 0.382 126 S C -0.729 173.888 174.600 0.029 0.000 0.945 126 S CA 1.270 59.477 58.200 0.011 0.000 1.256 126 S CB -1.919 61.282 63.200 0.002 0.000 0.913 126 S HN 0.554 nan 8.310 nan 0.000 0.518 127 L N -3.552 117.703 121.223 0.054 0.000 2.671 127 L HA 0.954 5.295 4.340 0.002 0.000 0.259 127 L C -0.358 176.567 176.870 0.092 0.000 1.021 127 L CA -0.776 54.107 54.840 0.071 0.000 0.871 127 L CB 1.448 43.550 42.059 0.073 0.000 1.472 127 L HN -0.048 nan 8.230 nan 0.000 0.410 128 T N 1.646 116.254 114.554 0.090 0.000 2.823 128 T HA 0.794 5.145 4.350 0.002 0.000 0.279 128 T C -0.422 174.336 174.700 0.098 0.000 0.998 128 T CA -0.059 62.092 62.100 0.085 0.000 0.994 128 T CB 1.105 70.009 68.868 0.061 0.000 0.960 128 T HN 0.531 nan 8.240 nan 0.000 0.448 129 I N 3.348 123.975 120.570 0.095 0.000 2.418 129 I HA 0.483 4.654 4.170 0.002 0.000 0.287 129 I C 0.122 176.277 176.117 0.064 0.000 1.008 129 I CA -0.802 60.554 61.300 0.094 0.000 1.104 129 I CB 1.425 39.493 38.000 0.114 0.000 1.264 129 I HN 0.317 nan 8.210 nan 0.000 0.438 130 R N 3.893 124.429 120.500 0.059 0.000 2.670 130 R HA 0.422 4.763 4.340 0.002 0.000 0.289 130 R C -0.747 175.586 176.300 0.055 0.000 0.965 130 R CA -1.011 55.114 56.100 0.043 0.000 0.899 130 R CB 2.094 32.416 30.300 0.037 0.000 1.173 130 R HN 0.462 nan 8.270 nan 0.000 0.456 131 N N 1.606 120.343 118.700 0.062 0.000 2.437 131 N HA 0.070 4.811 4.740 0.002 0.000 0.259 131 N C -0.740 174.850 175.510 0.134 0.000 0.983 131 N CA -0.131 52.976 53.050 0.095 0.000 0.937 131 N CB 1.329 39.882 38.487 0.111 0.000 1.122 131 N HN 0.497 nan 8.380 nan 0.000 0.499 132 D N 2.169 122.650 120.400 0.135 0.000 2.325 132 D HA -0.002 4.639 4.640 0.002 0.000 0.225 132 D C 0.037 176.453 176.300 0.192 0.000 1.096 132 D CA -0.094 53.989 54.000 0.139 0.000 0.844 132 D CB -0.339 40.515 40.800 0.090 0.000 0.925 132 D HN 0.457 nan 8.370 nan 0.000 0.513 133 F N 2.253 122.267 119.950 0.106 0.000 2.593 133 F HA -0.049 4.479 4.527 0.001 0.000 0.393 133 F C 0.739 176.636 175.800 0.161 0.000 1.037 133 F CA -0.448 57.620 58.000 0.113 0.000 1.195 133 F CB 0.445 39.513 39.000 0.112 0.000 1.034 133 F HN -0.242 nan 8.300 nan 0.000 0.552 134 D N 7.203 127.275 120.400 -0.548 0.000 2.551 134 D HA -0.067 4.574 4.640 0.002 0.000 0.223 134 D C 1.141 176.915 176.300 -0.876 0.000 1.144 134 D CA 0.015 53.723 54.000 -0.486 0.000 1.025 134 D CB -0.523 40.104 40.800 -0.288 0.000 1.085 134 D HN 0.606 nan 8.370 nan 0.000 0.506 135 F N 4.059 123.393 119.950 -1.028 0.000 2.065 135 F HA -0.111 4.417 4.527 0.002 0.000 0.298 135 F C -1.072 174.346 175.800 -0.638 0.000 1.112 135 F CA 1.200 58.683 58.000 -0.862 0.000 1.212 135 F CB -0.840 37.746 39.000 -0.689 0.000 0.975 135 F HN 0.285 nan 8.300 nan 0.000 0.476 136 P HA -0.151 nan 4.420 nan 0.000 0.216 136 P C 1.519 178.587 177.300 -0.386 0.000 1.153 136 P CA 2.355 65.187 63.100 -0.446 0.000 0.848 136 P CB -0.357 31.200 31.700 -0.238 0.000 0.787 137 A N -0.415 122.199 122.820 -0.344 0.000 1.933 137 A HA -0.249 4.072 4.320 0.002 0.000 0.218 137 A C 2.277 179.692 177.584 -0.282 0.000 1.175 137 A CA 2.147 54.031 52.037 -0.256 0.000 0.628 137 A CB -1.849 17.029 19.000 -0.204 0.000 0.814 137 A HN 0.172 nan 8.150 nan 0.000 0.444 138 N N -0.537 117.924 118.700 -0.398 0.000 2.069 138 N HA -0.196 4.545 4.740 0.002 0.000 0.191 138 N C 1.875 177.198 175.510 -0.312 0.000 1.031 138 N CA 1.842 54.703 53.050 -0.316 0.000 0.852 138 N CB -0.166 38.132 38.487 -0.314 0.000 1.018 138 N HN 0.392 nan 8.380 nan 0.000 0.423 139 Q N -0.324 119.183 119.800 -0.489 0.000 2.224 139 Q HA 0.039 4.380 4.340 0.002 0.000 0.203 139 Q C 1.841 177.692 176.000 -0.248 0.000 0.970 139 Q CA 1.194 56.746 55.803 -0.418 0.000 0.865 139 Q CB -0.409 27.973 28.738 -0.594 0.000 0.922 139 Q HN 0.539 nan 8.270 nan 0.000 0.445 140 A N 0.908 123.594 122.820 -0.224 0.000 2.167 140 A HA -0.049 4.272 4.320 0.002 0.000 0.214 140 A C 0.820 178.339 177.584 -0.108 0.000 1.151 140 A CA 0.231 52.182 52.037 -0.143 0.000 0.735 140 A CB -0.076 18.848 19.000 -0.126 0.000 0.802 140 A HN 0.118 nan 8.150 nan 0.000 0.467 141 K N 1.255 121.586 120.400 -0.115 0.000 2.355 141 K HA 0.248 4.569 4.320 0.002 0.000 0.270 141 K C -0.009 176.553 176.600 -0.062 0.000 1.003 141 K CA -0.173 56.067 56.287 -0.078 0.000 0.957 141 K CB 0.449 32.908 32.500 -0.069 0.000 0.939 141 K HN 0.233 nan 8.250 nan 0.000 0.482 142 S N 2.193 117.867 115.700 -0.044 0.000 2.560 142 S HA -0.040 4.431 4.470 0.002 0.000 0.284 142 S C 0.611 175.193 174.600 -0.030 0.000 1.327 142 S CA -0.546 57.634 58.200 -0.034 0.000 1.055 142 S CB 0.563 63.748 63.200 -0.025 0.000 0.868 142 S HN 0.524 nan 8.310 nan 0.000 0.506 143 D N 1.991 122.375 120.400 -0.027 0.000 2.221 143 D HA -0.100 4.541 4.640 0.002 0.000 0.204 143 D C 1.973 178.265 176.300 -0.013 0.000 0.982 143 D CA 1.542 55.530 54.000 -0.021 0.000 0.857 143 D CB -0.317 40.473 40.800 -0.017 0.000 0.934 143 D HN 0.619 nan 8.370 nan 0.000 0.475 144 S N -0.375 115.318 115.700 -0.012 0.000 2.562 144 S HA -0.079 4.392 4.470 0.002 0.000 0.221 144 S C 0.714 175.311 174.600 -0.006 0.000 0.975 144 S CA -0.285 57.910 58.200 -0.007 0.000 0.918 144 S CB 0.129 63.325 63.200 -0.007 0.000 0.772 144 S HN -0.033 nan 8.310 nan 0.000 0.531 145 D N 3.160 123.554 120.400 -0.009 0.000 2.363 145 D HA 0.093 4.734 4.640 0.002 0.000 0.263 145 D C 1.305 177.605 176.300 -0.000 0.000 1.258 145 D CA 0.452 54.449 54.000 -0.007 0.000 0.907 145 D CB 1.198 41.990 40.800 -0.013 0.000 1.107 145 D HN 0.374 nan 8.370 nan 0.000 0.495 146 S N 1.759 117.461 115.700 0.004 0.000 2.469 146 S HA -0.185 4.286 4.470 0.002 0.000 0.238 146 S C 1.691 176.301 174.600 0.017 0.000 0.998 146 S CA 1.018 59.224 58.200 0.010 0.000 0.957 146 S CB -0.218 62.987 63.200 0.010 0.000 0.764 146 S HN 0.407 nan 8.310 nan 0.000 0.514 147 S N 0.256 115.967 115.700 0.018 0.000 2.558 147 S HA 0.201 4.672 4.470 0.002 0.000 0.217 147 S C 0.516 175.139 174.600 0.039 0.000 0.975 147 S CA -0.415 57.804 58.200 0.032 0.000 0.912 147 S CB -0.454 62.764 63.200 0.030 0.000 0.776 147 S HN 0.523 nan 8.310 nan 0.000 0.526 148 K N 1.794 122.207 120.400 0.022 0.000 2.378 148 K HA 0.270 4.591 4.320 0.002 0.000 0.288 148 K C -0.743 175.880 176.600 0.039 0.000 1.057 148 K CA -0.268 56.030 56.287 0.019 0.000 0.971 148 K CB 0.151 32.645 32.500 -0.011 0.000 0.975 148 K HN 0.366 nan 8.250 nan 0.000 0.475 149 I N 5.296 125.914 120.570 0.081 0.000 2.395 149 I HA 0.017 4.188 4.170 0.002 0.000 0.289 149 I C 1.116 177.271 176.117 0.064 0.000 1.023 149 I CA -0.061 61.287 61.300 0.080 0.000 1.350 149 I CB 1.348 39.413 38.000 0.109 0.000 1.409 149 I HN 0.685 nan 8.210 nan 0.000 0.507 150 K N 2.650 123.073 120.400 0.038 0.000 2.166 150 K HA 0.020 4.341 4.320 0.002 0.000 0.201 150 K C -0.181 176.443 176.600 0.038 0.000 1.052 150 K CA 0.569 56.878 56.287 0.036 0.000 0.969 150 K CB 0.222 32.736 32.500 0.024 0.000 0.761 150 K HN 0.536 nan 8.250 nan 0.000 0.459 151 D N 1.556 121.963 120.400 0.012 0.000 2.508 151 D HA -0.004 4.637 4.640 0.002 0.000 0.224 151 D C 0.402 176.671 176.300 -0.052 0.000 1.171 151 D CA 0.321 54.313 54.000 -0.013 0.000 1.006 151 D CB 0.975 41.763 40.800 -0.019 0.000 1.073 151 D HN 0.208 nan 8.370 nan 0.000 0.513 152 T N -1.815 112.753 114.554 0.024 0.000 3.107 152 T HA -0.071 4.280 4.350 0.002 0.000 0.249 152 T C 0.864 175.584 174.700 0.034 0.000 1.096 152 T CA -0.556 61.611 62.100 0.112 0.000 1.012 152 T CB 0.000 69.162 68.868 0.490 0.000 0.977 152 T HN 0.191 nan 8.240 nan 0.000 0.527 153 Q N 1.719 121.474 119.800 -0.075 0.000 2.330 153 Q HA 0.482 4.823 4.340 0.002 0.000 0.279 153 Q C -0.596 175.336 176.000 -0.114 0.000 1.024 153 Q CA -0.174 55.557 55.803 -0.120 0.000 0.900 153 Q CB 0.515 29.128 28.738 -0.208 0.000 1.221 153 Q HN 0.366 nan 8.270 nan 0.000 0.396 154 A N 3.070 125.871 122.820 -0.031 0.000 2.768 154 A HA 0.433 4.754 4.320 0.002 0.000 0.298 154 A C -0.763 176.863 177.584 0.070 0.000 1.159 154 A CA -0.753 51.288 52.037 0.006 0.000 0.783 154 A CB 0.823 19.889 19.000 0.110 0.000 1.333 154 A HN 0.450 nan 8.150 nan 0.000 0.412 155 V N 2.135 122.091 119.914 0.070 0.000 2.555 155 V HA 0.365 4.486 4.120 0.002 0.000 0.286 155 V C 1.497 177.658 176.094 0.111 0.000 1.044 155 V CA 0.786 63.167 62.300 0.135 0.000 1.026 155 V CB 1.027 32.964 31.823 0.189 0.000 0.981 155 V HN 1.037 nan 8.190 nan 0.000 0.480 156 A N 4.957 127.848 122.820 0.118 0.000 1.861 156 A HA 0.289 4.610 4.320 0.002 0.000 0.212 156 A C 0.560 178.205 177.584 0.102 0.000 1.199 156 A CA 0.883 52.974 52.037 0.091 0.000 0.613 156 A CB 0.012 19.054 19.000 0.070 0.000 0.846 156 A HN 0.620 nan 8.150 nan 0.000 0.446 157 L N -1.407 119.892 121.223 0.127 0.000 2.409 157 L HA 0.614 4.955 4.340 0.002 0.000 0.272 157 L C -1.698 175.300 176.870 0.215 0.000 0.980 157 L CA -0.803 54.112 54.840 0.124 0.000 0.826 157 L CB 2.017 44.102 42.059 0.045 0.000 1.268 157 L HN 0.279 nan 8.230 nan 0.000 0.407 158 Y N 5.402 125.715 120.300 0.022 0.000 2.326 158 Y HA 0.653 5.204 4.550 0.001 0.000 0.331 158 Y C -1.350 174.504 175.900 -0.076 0.000 0.962 158 Y CA -1.474 56.608 58.100 -0.030 0.000 1.167 158 Y CB 1.558 39.989 38.460 -0.048 0.000 1.148 158 Y HN 0.342 nan 8.280 nan 0.000 0.463 159 V N 6.983 126.879 119.914 -0.029 0.000 2.364 159 V HA 0.335 4.456 4.120 0.002 0.000 0.272 159 V C 0.532 176.356 176.094 -0.450 0.000 1.036 159 V CA -0.290 61.902 62.300 -0.181 0.000 0.880 159 V CB 0.912 32.771 31.823 0.060 0.000 0.991 159 V HN 0.894 nan 8.190 nan 0.000 0.460 160 T N 1.939 116.099 114.554 -0.657 0.000 2.810 160 T HA 0.315 4.666 4.350 0.002 0.000 0.277 160 T C 1.056 175.573 174.700 -0.306 0.000 0.973 160 T CA -0.577 61.106 62.100 -0.696 0.000 0.949 160 T CB 0.881 69.320 68.868 -0.714 0.000 1.075 160 T HN 0.525 nan 8.240 nan 0.000 0.537 161 K N 0.161 120.434 120.400 -0.212 0.000 2.280 161 K HA -0.038 4.283 4.320 0.002 0.000 0.202 161 K C 2.107 178.633 176.600 -0.122 0.000 1.047 161 K CA 1.169 57.384 56.287 -0.120 0.000 0.942 161 K CB -0.218 32.235 32.500 -0.079 0.000 0.739 161 K HN 0.467 nan 8.250 nan 0.000 0.457 162 S N 0.330 115.938 115.700 -0.153 0.000 2.575 162 S HA 0.056 4.526 4.470 0.002 0.000 0.215 162 S C 0.697 175.208 174.600 -0.148 0.000 0.966 162 S CA -0.148 57.970 58.200 -0.136 0.000 0.911 162 S CB 0.691 63.812 63.200 -0.131 0.000 0.780 162 S HN 0.348 nan 8.310 nan 0.000 0.514 163 G N 1.382 110.081 108.800 -0.168 0.000 2.325 163 G HA2 0.509 4.470 3.960 0.002 0.000 0.298 163 G HA3 0.509 4.470 3.960 0.002 0.000 0.298 163 G C -1.223 173.591 174.900 -0.143 0.000 1.134 163 G CA -0.156 44.851 45.100 -0.154 0.000 0.876 163 G HN 0.128 nan 8.290 nan 0.000 0.452 164 D N 0.482 120.774 120.400 -0.181 0.000 2.753 164 D HA 0.413 5.054 4.640 0.002 0.000 0.224 164 D C 0.343 176.380 176.300 -0.438 0.000 1.213 164 D CA -0.643 53.203 54.000 -0.256 0.000 0.833 164 D CB 1.258 41.924 40.800 -0.224 0.000 1.607 164 D HN 0.463 nan 8.370 nan 0.000 0.463 165 R N 0.548 120.580 120.500 -0.780 0.000 3.261 165 R HA -0.071 4.270 4.340 0.002 0.000 0.257 165 R C -1.026 174.816 176.300 -0.763 0.000 1.014 165 R CA 0.798 55.911 56.100 -1.645 0.000 0.681 165 R CB -2.092 27.242 30.300 -1.610 0.000 1.155 165 R HN 0.351 nan 8.270 nan 0.000 0.424 166 A N 1.432 124.064 122.820 -0.314 0.000 2.276 166 A HA 0.544 4.865 4.320 0.002 0.000 0.316 166 A C -0.974 176.704 177.584 0.156 0.000 1.229 166 A CA -0.438 51.604 52.037 0.008 0.000 0.851 166 A CB 0.682 19.781 19.000 0.166 0.000 1.165 166 A HN 0.329 nan 8.150 nan 0.000 0.513 167 Y N 2.692 122.842 120.300 -0.249 0.000 2.341 167 Y HA 0.676 5.227 4.550 0.001 0.000 0.338 167 Y C -1.864 173.626 175.900 -0.684 0.000 0.965 167 Y CA -2.123 55.869 58.100 -0.179 0.000 1.108 167 Y CB 1.131 39.657 38.460 0.109 0.000 1.180 167 Y HN 0.519 nan 8.280 nan 0.000 0.458 168 F N 5.631 125.470 119.950 -0.186 0.000 2.496 168 F HA 0.458 4.985 4.527 0.001 0.000 0.341 168 F C -0.249 175.358 175.800 -0.321 0.000 1.134 168 F CA -0.819 57.009 58.000 -0.286 0.000 0.968 168 F CB 1.673 40.544 39.000 -0.216 0.000 1.205 168 F HN 0.313 nan 8.300 nan 0.000 0.436 169 K N 2.317 122.534 120.400 -0.305 0.000 2.323 169 K HA 0.354 4.675 4.320 0.002 0.000 0.259 169 K C -0.548 176.003 176.600 -0.081 0.000 0.947 169 K CA -0.470 55.671 56.287 -0.245 0.000 0.819 169 K CB 1.113 33.345 32.500 -0.447 0.000 1.109 169 K HN 0.585 nan 8.250 nan 0.000 0.429 170 D N 1.933 122.331 120.400 -0.004 0.000 2.699 170 D HA -0.148 4.493 4.640 0.002 0.000 0.239 170 D C -1.583 174.750 176.300 0.055 0.000 1.136 170 D CA 0.682 54.698 54.000 0.027 0.000 0.668 170 D CB -0.616 40.187 40.800 0.006 0.000 1.060 170 D HN 0.143 nan 8.370 nan 0.000 0.429 171 V N 0.602 120.580 119.914 0.106 0.000 2.628 171 V HA 0.656 4.777 4.120 0.002 0.000 0.306 171 V C 0.338 176.513 176.094 0.135 0.000 1.045 171 V CA -0.386 62.003 62.300 0.148 0.000 0.905 171 V CB 1.990 33.969 31.823 0.259 0.000 0.997 171 V HN 0.268 nan 8.190 nan 0.000 0.436 172 S N 4.914 120.676 115.700 0.104 0.000 2.454 172 S HA 0.754 5.225 4.470 0.002 0.000 0.306 172 S C -1.008 173.632 174.600 0.065 0.000 1.100 172 S CA -0.577 57.665 58.200 0.069 0.000 1.087 172 S CB 0.548 63.770 63.200 0.037 0.000 1.019 172 S HN 0.547 nan 8.310 nan 0.000 0.480 173 L N 4.914 126.162 121.223 0.041 0.000 2.325 173 L HA 0.648 4.989 4.340 0.002 0.000 0.281 173 L C -0.998 175.852 176.870 -0.032 0.000 1.004 173 L CA -0.951 53.904 54.840 0.025 0.000 0.823 173 L CB 1.871 43.950 42.059 0.033 0.000 1.236 173 L HN 0.357 nan 8.230 nan 0.000 0.415 174 V N 2.315 122.205 119.914 -0.040 0.000 2.448 174 V HA 0.941 5.062 4.120 0.002 0.000 0.295 174 V C 0.367 176.393 176.094 -0.113 0.000 1.025 174 V CA -0.207 62.026 62.300 -0.112 0.000 0.859 174 V CB 1.483 33.249 31.823 -0.095 0.000 0.988 174 V HN 0.983 nan 8.190 nan 0.000 0.431 175 G N 2.656 111.318 108.800 -0.230 0.000 2.490 175 G HA2 0.478 4.439 3.960 0.002 0.000 0.308 175 G HA3 0.478 4.439 3.960 0.002 0.000 0.308 175 G C -1.298 173.344 174.900 -0.431 0.000 1.286 175 G CA -0.180 44.807 45.100 -0.187 0.000 0.825 175 G HN 0.380 nan 8.290 nan 0.000 0.479 176 Y N -0.377 119.875 120.300 -0.080 0.000 3.052 176 Y HA 0.449 5.000 4.550 0.002 0.000 0.176 176 Y C 1.384 177.155 175.900 -0.214 0.000 0.916 176 Y CA 0.138 58.115 58.100 -0.205 0.000 1.720 176 Y CB -0.011 38.269 38.460 -0.299 0.000 1.299 176 Y HN 0.454 nan 8.280 nan 0.000 0.428 177 Q N 1.436 121.186 119.800 -0.083 0.000 2.288 177 Q HA 0.131 4.472 4.340 0.002 0.000 0.258 177 Q C -1.184 174.756 176.000 -0.100 0.000 0.957 177 Q CA 0.082 55.801 55.803 -0.140 0.000 0.919 177 Q CB 0.323 28.938 28.738 -0.206 0.000 1.185 177 Q HN 0.438 nan 8.270 nan 0.000 0.408 178 D N 2.725 123.027 120.400 -0.163 0.000 2.835 178 D HA -0.163 4.478 4.640 0.002 0.000 0.230 178 D C 0.267 176.670 176.300 0.173 0.000 1.130 178 D CA 1.338 55.200 54.000 -0.230 0.000 0.738 178 D CB -1.258 39.203 40.800 -0.565 0.000 1.090 178 D HN 0.710 nan 8.370 nan 0.000 0.433 179 T N -0.823 113.844 114.554 0.189 0.000 2.635 179 T HA -0.151 4.200 4.350 0.002 0.000 0.267 179 T C 0.965 175.797 174.700 0.220 0.000 1.040 179 T CA 0.895 63.097 62.100 0.171 0.000 1.156 179 T CB 0.129 69.065 68.868 0.114 0.000 0.863 179 T HN 0.246 nan 8.240 nan 0.000 0.430 180 L N 0.900 122.290 121.223 0.277 0.000 2.343 180 L HA 0.477 4.817 4.340 0.002 0.000 0.278 180 L C -1.637 175.333 176.870 0.166 0.000 0.996 180 L CA -1.252 53.705 54.840 0.195 0.000 0.831 180 L CB 1.206 43.307 42.059 0.070 0.000 1.232 180 L HN 0.091 nan 8.230 nan 0.000 0.413 181 Y N 6.164 126.402 120.300 -0.103 0.000 2.417 181 Y HA 0.565 5.116 4.550 0.001 0.000 0.336 181 Y C -0.781 175.062 175.900 -0.094 0.000 0.961 181 Y CA -1.624 56.143 58.100 -0.555 0.000 1.215 181 Y CB 1.229 39.386 38.460 -0.504 0.000 1.120 181 Y HN 0.402 nan 8.280 nan 0.000 0.499 182 V N 3.000 123.023 119.914 0.182 0.000 2.313 182 V HA 0.705 4.825 4.120 0.002 0.000 0.278 182 V C -0.051 176.155 176.094 0.187 0.000 1.017 182 V CA -0.514 61.909 62.300 0.204 0.000 0.823 182 V CB 0.805 32.783 31.823 0.260 0.000 1.010 182 V HN 0.653 nan 8.190 nan 0.000 0.443 183 S N 3.521 119.277 115.700 0.094 0.000 2.677 183 S HA 0.936 5.407 4.470 0.002 0.000 0.304 183 S C 0.817 175.428 174.600 0.018 0.000 1.108 183 S CA 0.752 58.993 58.200 0.069 0.000 0.944 183 S CB 1.485 64.694 63.200 0.015 0.000 1.127 183 S HN 2.427 nan 8.310 nan 0.000 0.511 184 G N 1.559 110.367 108.800 0.013 0.000 2.557 184 G HA2 -0.208 3.753 3.960 0.002 0.000 0.292 184 G HA3 -0.208 3.753 3.960 0.002 0.000 0.292 184 G C 0.698 175.602 174.900 0.006 0.000 1.162 184 G CA 0.461 45.553 45.100 -0.014 0.000 0.964 184 G HN 1.424 nan 8.290 nan 0.000 0.541 185 G N 0.162 108.951 108.800 -0.019 0.000 2.783 185 G HA2 0.561 4.522 3.960 0.002 0.000 0.182 185 G HA3 0.561 4.522 3.960 0.002 0.000 0.182 185 G C 0.077 174.990 174.900 0.023 0.000 1.516 185 G CA 0.180 45.268 45.100 -0.020 0.000 1.079 185 G HN 0.863 nan 8.290 nan 0.000 0.573 186 R N -0.309 120.180 120.500 -0.018 0.000 2.368 186 R HA 0.556 4.897 4.340 0.002 0.000 0.302 186 R C -0.381 175.973 176.300 0.090 0.000 1.002 186 R CA -0.236 55.911 56.100 0.078 0.000 0.929 186 R CB 1.720 32.104 30.300 0.140 0.000 1.073 186 R HN 0.599 nan 8.270 nan 0.000 0.464 187 S N 1.565 117.428 115.700 0.272 0.000 2.570 187 S HA 0.698 5.168 4.470 0.002 0.000 0.286 187 S C -1.253 173.596 174.600 0.415 0.000 1.099 187 S CA -0.877 57.522 58.200 0.333 0.000 0.913 187 S CB 1.539 64.931 63.200 0.319 0.000 1.085 187 S HN 0.462 nan 8.310 nan 0.000 0.480 188 F N 1.855 121.888 119.950 0.137 0.000 2.539 188 F HA 0.756 5.284 4.527 0.001 0.000 0.318 188 F C -2.276 173.489 175.800 -0.058 0.000 1.135 188 F CA -1.826 56.192 58.000 0.029 0.000 0.915 188 F CB 1.185 40.111 39.000 -0.124 0.000 1.176 188 F HN 0.630 nan 8.300 nan 0.000 0.440 189 F N 3.871 123.568 119.950 -0.421 0.000 2.449 189 F HA 0.570 5.097 4.527 0.001 0.000 0.342 189 F C 0.019 175.506 175.800 -0.522 0.000 1.127 189 F CA -0.744 57.088 58.000 -0.280 0.000 0.975 189 F CB 2.042 40.981 39.000 -0.101 0.000 1.146 189 F HN 0.420 nan 8.300 nan 0.000 0.444 190 S N 2.187 117.736 115.700 -0.251 0.000 2.557 190 S HA 0.466 4.937 4.470 0.002 0.000 0.291 190 S C -0.961 173.639 174.600 0.000 0.000 1.116 190 S CA -0.701 57.368 58.200 -0.219 0.000 0.992 190 S CB 0.678 63.710 63.200 -0.280 0.000 1.028 190 S HN 0.687 nan 8.310 nan 0.000 0.484 191 D N 1.382 121.814 120.400 0.053 0.000 2.689 191 D HA -0.139 4.502 4.640 0.002 0.000 0.237 191 D C 0.250 176.598 176.300 0.081 0.000 1.148 191 D CA 1.260 55.301 54.000 0.069 0.000 0.656 191 D CB -2.343 38.489 40.800 0.053 0.000 1.050 191 D HN 0.732 nan 8.370 nan 0.000 0.426 192 c N -1.153 117.516 118.600 0.115 0.000 2.486 192 c HA 0.826 5.397 4.570 0.002 0.000 0.348 192 c C 0.359 174.513 174.090 0.106 0.000 1.203 192 c CA -1.091 55.322 56.329 0.141 0.000 1.911 192 c CB 2.425 45.081 42.510 0.244 0.000 2.340 192 c HN 0.401 nan 8.230 nan 0.000 0.511 193 R N 1.537 122.088 120.500 0.085 0.000 2.534 193 R HA 0.811 5.152 4.340 0.002 0.000 0.301 193 R C -1.623 174.695 176.300 0.030 0.000 0.961 193 R CA -0.589 55.535 56.100 0.040 0.000 0.871 193 R CB 1.080 31.386 30.300 0.009 0.000 1.170 193 R HN 0.920 nan 8.270 nan 0.000 0.446 194 I N 3.157 123.732 120.570 0.008 0.000 2.534 194 I HA 0.240 4.411 4.170 0.002 0.000 0.288 194 I C -0.468 175.569 176.117 -0.133 0.000 1.077 194 I CA -0.666 60.631 61.300 -0.005 0.000 1.051 194 I CB 2.255 40.296 38.000 0.067 0.000 1.234 194 I HN 0.663 nan 8.210 nan 0.000 0.425 195 S N 3.927 119.442 115.700 -0.307 0.000 2.568 195 S HA 1.023 5.494 4.470 0.002 0.000 0.302 195 S C -0.336 173.702 174.600 -0.936 0.000 1.082 195 S CA -0.474 57.350 58.200 -0.627 0.000 1.009 195 S CB 2.590 65.531 63.200 -0.432 0.000 1.069 195 S HN 1.065 nan 8.310 nan 0.000 0.500 196 G N 0.299 108.304 108.800 -1.324 0.000 2.321 196 G HA2 0.481 4.442 3.960 0.002 0.000 0.296 196 G HA3 0.481 4.442 3.960 0.002 0.000 0.296 196 G C -0.138 174.447 174.900 -0.526 0.000 1.287 196 G CA 0.152 44.695 45.100 -0.929 0.000 0.846 196 G HN 1.316 nan 8.290 nan 0.000 0.508 197 T N -3.543 111.013 114.554 0.003 0.000 3.426 197 T HA 0.460 4.811 4.350 0.002 0.000 0.195 197 T C 0.324 175.218 174.700 0.323 0.000 0.963 197 T CA 0.659 62.898 62.100 0.232 0.000 1.154 197 T CB -0.057 68.810 68.868 -0.002 0.000 1.377 197 T HN 0.945 nan 8.240 nan 0.000 0.342 198 V N 3.463 123.435 119.914 0.097 0.000 2.406 198 V HA 0.362 4.483 4.120 0.002 0.000 0.272 198 V C -0.670 175.466 176.094 0.069 0.000 1.043 198 V CA -0.222 62.144 62.300 0.111 0.000 0.915 198 V CB 0.445 32.277 31.823 0.016 0.000 0.988 198 V HN 0.754 nan 8.190 nan 0.000 0.466 199 D N 3.527 123.993 120.400 0.109 0.000 2.689 199 D HA -0.260 4.381 4.640 0.002 0.000 0.237 199 D C 0.574 176.838 176.300 -0.060 0.000 1.148 199 D CA 1.281 55.231 54.000 -0.083 0.000 0.656 199 D CB -1.053 39.531 40.800 -0.360 0.000 1.050 199 D HN 0.735 nan 8.370 nan 0.000 0.426 200 F N -1.282 118.668 119.950 0.001 0.000 2.748 200 F HA 0.245 4.773 4.527 0.001 0.000 0.299 200 F C 0.625 176.468 175.800 0.072 0.000 1.154 200 F CA -0.241 57.765 58.000 0.009 0.000 1.446 200 F CB 0.096 39.079 39.000 -0.028 0.000 1.112 200 F HN 0.025 nan 8.300 nan 0.000 0.584 201 I N 2.368 122.869 120.570 -0.115 0.000 2.439 201 I HA 0.367 4.538 4.170 0.002 0.000 0.285 201 I C -1.093 175.124 176.117 0.166 0.000 1.021 201 I CA -0.969 60.328 61.300 -0.005 0.000 1.091 201 I CB 1.460 39.294 38.000 -0.278 0.000 1.242 201 I HN 0.074 nan 8.210 nan 0.000 0.439 202 F N 4.101 124.048 119.950 -0.005 0.000 2.645 202 F HA 1.000 5.528 4.527 0.001 0.000 0.310 202 F C -0.065 175.878 175.800 0.238 0.000 1.102 202 F CA -0.972 57.045 58.000 0.028 0.000 0.952 202 F CB 1.474 40.332 39.000 -0.237 0.000 1.326 202 F HN 0.688 nan 8.300 nan 0.000 0.456 203 G N 1.356 110.374 108.800 0.364 0.000 2.343 203 G HA2 0.130 4.091 3.960 0.002 0.000 0.562 203 G HA3 0.130 4.091 3.960 0.002 0.000 0.562 203 G C -1.050 174.038 174.900 0.314 0.000 1.269 203 G CA -0.162 45.190 45.100 0.420 0.000 1.011 203 G HN 1.282 nan 8.290 nan 0.000 0.498 204 D N -0.147 120.396 120.400 0.240 0.000 2.433 204 D HA 0.283 4.924 4.640 0.002 0.000 0.211 204 D C 1.149 177.529 176.300 0.133 0.000 1.114 204 D CA 0.652 54.736 54.000 0.139 0.000 0.837 204 D CB 0.417 41.255 40.800 0.063 0.000 0.984 204 D HN 0.882 nan 8.370 nan 0.000 0.505 205 G N 0.372 109.269 108.800 0.162 0.000 2.634 205 G HA2 0.288 4.249 3.960 0.002 0.000 0.255 205 G HA3 0.288 4.249 3.960 0.002 0.000 0.255 205 G C -0.199 174.811 174.900 0.184 0.000 1.205 205 G CA -0.222 44.968 45.100 0.151 0.000 0.884 205 G HN 0.031 nan 8.290 nan 0.000 0.549 206 T N 0.862 115.523 114.554 0.179 0.000 2.747 206 T HA 0.534 4.885 4.350 0.002 0.000 0.301 206 T C 0.206 175.043 174.700 0.227 0.000 0.952 206 T CA 0.151 62.381 62.100 0.216 0.000 0.983 206 T CB 0.811 69.802 68.868 0.205 0.000 0.930 206 T HN 0.810 nan 8.240 nan 0.000 0.494 207 A N 4.063 127.033 122.820 0.250 0.000 2.332 207 A HA 0.721 5.041 4.320 0.002 0.000 0.300 207 A C -0.840 176.813 177.584 0.115 0.000 1.153 207 A CA -0.738 51.418 52.037 0.198 0.000 0.764 207 A CB 0.798 19.950 19.000 0.253 0.000 1.174 207 A HN 0.697 nan 8.150 nan 0.000 0.467 208 L N 2.681 123.950 121.223 0.078 0.000 2.307 208 L HA 0.859 5.200 4.340 0.002 0.000 0.284 208 L C -1.630 175.266 176.870 0.043 0.000 1.023 208 L CA -0.377 54.573 54.840 0.184 0.000 0.810 208 L CB 0.674 42.903 42.059 0.282 0.000 1.231 208 L HN 0.514 nan 8.230 nan 0.000 0.423 209 F N 4.568 124.706 119.950 0.314 0.000 2.477 209 F HA 0.479 5.007 4.527 0.001 0.000 0.335 209 F C 0.148 176.067 175.800 0.199 0.000 1.130 209 F CA -0.549 57.586 58.000 0.223 0.000 0.948 209 F CB 1.405 40.467 39.000 0.102 0.000 1.154 209 F HN 0.519 nan 8.300 nan 0.000 0.439 210 N N 2.512 121.386 118.700 0.290 0.000 2.296 210 N HA 0.196 4.937 4.740 0.002 0.000 0.294 210 N C -0.434 175.186 175.510 0.185 0.000 1.033 210 N CA -0.333 52.874 53.050 0.262 0.000 0.839 210 N CB 1.216 39.911 38.487 0.347 0.000 1.395 210 N HN 0.746 nan 8.380 nan 0.000 0.479 211 N N 1.715 120.522 118.700 0.179 0.000 2.738 211 N HA -0.176 4.565 4.740 0.002 0.000 0.249 211 N C -1.592 173.995 175.510 0.128 0.000 1.047 211 N CA 0.485 53.620 53.050 0.142 0.000 0.707 211 N CB -1.610 36.952 38.487 0.124 0.000 0.937 211 N HN 0.427 nan 8.380 nan 0.000 0.545 212 c N 0.195 118.883 118.600 0.147 0.000 2.397 212 c HA 0.492 5.063 4.570 0.002 0.000 0.343 212 c C 0.067 174.211 174.090 0.090 0.000 1.188 212 c CA -0.882 55.527 56.329 0.133 0.000 1.992 212 c CB 1.336 43.960 42.510 0.189 0.000 2.358 212 c HN 0.394 nan 8.230 nan 0.000 0.518 213 D N 2.303 122.741 120.400 0.064 0.000 2.317 213 D HA 0.431 5.072 4.640 0.002 0.000 0.234 213 D C -0.576 175.740 176.300 0.027 0.000 1.112 213 D CA 0.161 54.179 54.000 0.031 0.000 0.840 213 D CB 0.789 41.594 40.800 0.008 0.000 1.078 213 D HN 0.344 nan 8.370 nan 0.000 0.486 214 L N 2.588 123.833 121.223 0.037 0.000 2.262 214 L HA 0.392 4.733 4.340 0.002 0.000 0.288 214 L C -0.409 176.494 176.870 0.055 0.000 1.035 214 L CA -0.925 53.975 54.840 0.101 0.000 0.820 214 L CB 1.226 43.357 42.059 0.120 0.000 1.204 214 L HN -0.016 nan 8.230 nan 0.000 0.424 215 V N 2.211 122.076 119.914 -0.082 0.000 2.328 215 V HA 0.218 4.339 4.120 0.002 0.000 0.278 215 V C 0.432 176.262 176.094 -0.439 0.000 1.021 215 V CA -0.333 61.822 62.300 -0.240 0.000 0.838 215 V CB 1.344 33.021 31.823 -0.243 0.000 0.999 215 V HN 0.733 nan 8.190 nan 0.000 0.447 216 S N 5.988 121.424 115.700 -0.439 0.000 2.474 216 S HA 0.437 4.908 4.470 0.002 0.000 0.276 216 S C 0.278 174.579 174.600 -0.498 0.000 1.227 216 S CA -0.533 57.244 58.200 -0.706 0.000 1.050 216 S CB 0.364 62.787 63.200 -1.295 0.000 0.939 216 S HN 0.637 nan 8.310 nan 0.000 0.490 217 R N 1.445 121.791 120.500 -0.256 0.000 2.500 217 R HA 0.276 4.617 4.340 0.002 0.000 0.277 217 R C -0.546 175.860 176.300 0.177 0.000 1.026 217 R CA -0.749 55.325 56.100 -0.044 0.000 1.058 217 R CB 0.705 30.966 30.300 -0.064 0.000 1.078 217 R HN 0.625 nan 8.270 nan 0.000 0.509 218 Y N 2.039 122.379 120.300 0.067 0.000 2.511 218 Y HA 0.011 4.562 4.550 0.001 0.000 0.332 218 Y C -0.252 175.735 175.900 0.144 0.000 1.177 218 Y CA 0.115 58.275 58.100 0.099 0.000 1.422 218 Y CB 0.620 39.111 38.460 0.051 0.000 1.271 218 Y HN 0.245 nan 8.280 nan 0.000 0.550 219 R N 5.856 126.007 120.500 -0.582 0.000 2.272 219 R HA 0.377 4.718 4.340 0.002 0.000 0.323 219 R C 0.521 176.331 176.300 -0.816 0.000 1.002 219 R CA 0.195 56.016 56.100 -0.464 0.000 0.900 219 R CB 1.151 31.336 30.300 -0.192 0.000 1.151 219 R HN 0.921 nan 8.270 nan 0.000 0.507 220 A N 2.405 124.833 122.820 -0.654 0.000 2.067 220 A HA -0.154 4.167 4.320 0.002 0.000 0.219 220 A C 1.246 178.726 177.584 -0.174 0.000 1.158 220 A CA 1.472 53.308 52.037 -0.334 0.000 0.661 220 A CB -0.047 18.945 19.000 -0.012 0.000 0.801 220 A HN 0.674 nan 8.150 nan 0.000 0.452 221 D N -0.898 119.406 120.400 -0.160 0.000 2.349 221 D HA 0.099 4.740 4.640 0.002 0.000 0.214 221 D C -0.043 176.212 176.300 -0.076 0.000 1.063 221 D CA 0.089 54.027 54.000 -0.103 0.000 0.847 221 D CB -0.106 40.624 40.800 -0.117 0.000 0.933 221 D HN 0.130 nan 8.370 nan 0.000 0.513 222 V N 1.292 121.147 119.914 -0.100 0.000 2.398 222 V HA 0.163 4.284 4.120 0.002 0.000 0.286 222 V C 0.493 176.551 176.094 -0.061 0.000 1.026 222 V CA -0.987 61.268 62.300 -0.075 0.000 0.868 222 V CB 1.656 33.422 31.823 -0.096 0.000 0.982 222 V HN -0.063 nan 8.190 nan 0.000 0.443 223 K N 2.224 122.602 120.400 -0.038 0.000 2.414 223 K HA 0.168 4.489 4.320 0.002 0.000 0.272 223 K C 0.604 177.192 176.600 -0.020 0.000 0.993 223 K CA 0.011 56.284 56.287 -0.023 0.000 0.964 223 K CB 0.480 32.969 32.500 -0.018 0.000 0.925 223 K HN 0.656 nan 8.250 nan 0.000 0.487 224 S N 0.804 116.501 115.700 -0.006 0.000 2.575 224 S HA 0.153 4.624 4.470 0.002 0.000 0.295 224 S C 1.159 175.751 174.600 -0.013 0.000 1.267 224 S CA 1.164 59.364 58.200 0.000 0.000 1.074 224 S CB -0.317 62.889 63.200 0.010 0.000 0.829 224 S HN 0.832 nan 8.310 nan 0.000 0.497 225 G N 4.420 113.208 108.800 -0.019 0.000 2.213 225 G HA2 -0.206 3.755 3.960 0.002 0.000 0.236 225 G HA3 -0.206 3.755 3.960 0.002 0.000 0.236 225 G C 0.031 174.897 174.900 -0.058 0.000 0.991 225 G CA -0.081 44.997 45.100 -0.037 0.000 0.629 225 G HN 0.652 nan 8.290 nan 0.000 0.517 226 N N -0.257 118.411 118.700 -0.053 0.000 2.482 226 N HA 0.589 5.330 4.740 0.002 0.000 0.279 226 N C 0.259 175.714 175.510 -0.092 0.000 1.182 226 N CA -0.374 52.637 53.050 -0.065 0.000 0.969 226 N CB 1.603 40.064 38.487 -0.043 0.000 1.201 226 N HN 0.105 nan 8.380 nan 0.000 0.523 227 V N 1.106 120.954 119.914 -0.109 0.000 2.530 227 V HA 0.072 4.192 4.120 0.002 0.000 0.282 227 V C 1.232 177.160 176.094 -0.277 0.000 1.048 227 V CA 0.163 62.356 62.300 -0.178 0.000 0.997 227 V CB 1.126 32.858 31.823 -0.151 0.000 0.987 227 V HN 0.691 nan 8.190 nan 0.000 0.477 228 S N 2.632 118.078 115.700 -0.424 0.000 2.425 228 S HA 0.339 4.810 4.470 0.002 0.000 0.225 228 S C 0.700 174.812 174.600 -0.814 0.000 1.024 228 S CA 0.847 58.736 58.200 -0.519 0.000 0.951 228 S CB 0.316 63.275 63.200 -0.403 0.000 0.796 228 S HN 1.122 nan 8.310 nan 0.000 0.498 229 G N -0.638 107.367 108.800 -1.325 0.000 2.340 229 G HA2 0.524 4.485 3.960 0.002 0.000 0.299 229 G HA3 0.524 4.485 3.960 0.002 0.000 0.299 229 G C -2.406 171.820 174.900 -1.123 0.000 1.291 229 G CA -0.825 43.623 45.100 -1.086 0.000 0.841 229 G HN 0.151 nan 8.290 nan 0.000 0.500 230 Y N -0.590 119.728 120.300 0.030 0.000 2.396 230 Y HA 0.474 5.025 4.550 0.001 0.000 0.332 230 Y C 0.813 176.694 175.900 -0.031 0.000 1.034 230 Y CA -0.868 57.246 58.100 0.023 0.000 1.057 230 Y CB 1.945 40.397 38.460 -0.013 0.000 1.220 230 Y HN 0.373 nan 8.280 nan 0.000 0.440 231 L N 1.343 122.541 121.223 -0.042 0.000 2.046 231 L HA -0.053 4.288 4.340 0.002 0.000 0.208 231 L C 1.172 177.694 176.870 -0.581 0.000 1.077 231 L CA 1.801 56.297 54.840 -0.573 0.000 0.747 231 L CB -0.452 41.395 42.059 -0.353 0.000 0.896 231 L HN 0.824 nan 8.230 nan 0.000 0.432 232 T N -3.502 110.934 114.554 -0.197 0.000 2.907 232 T HA 0.789 5.140 4.350 0.002 0.000 0.292 232 T C -0.557 174.166 174.700 0.037 0.000 1.043 232 T CA -0.339 61.703 62.100 -0.097 0.000 1.003 232 T CB 2.292 71.131 68.868 -0.048 0.000 1.084 232 T HN 0.079 nan 8.240 nan 0.000 0.483 233 A N 3.256 126.147 122.820 0.118 0.000 3.127 233 A HA 0.637 4.958 4.320 0.002 0.000 0.319 233 A C -2.959 174.848 177.584 0.371 0.000 1.104 233 A CA -1.462 50.701 52.037 0.210 0.000 0.802 233 A CB 0.542 19.576 19.000 0.057 0.000 1.193 233 A HN 0.677 nan 8.150 nan 0.000 0.479 234 P HA 0.190 nan 4.420 nan 0.000 0.275 234 P C 0.418 177.886 177.300 0.279 0.000 1.227 234 P CA 0.065 63.359 63.100 0.323 0.000 0.781 234 P CB 1.512 33.388 31.700 0.295 0.000 0.906 235 S N -0.633 115.190 115.700 0.205 0.000 2.754 235 S HA 0.107 4.578 4.470 0.002 0.000 0.247 235 S C 0.237 174.780 174.600 -0.095 0.000 1.031 235 S CA -0.396 57.770 58.200 -0.056 0.000 1.014 235 S CB -1.080 61.984 63.200 -0.227 0.000 0.918 235 S HN 0.370 nan 8.310 nan 0.000 0.519 236 T N 4.117 118.672 114.554 0.001 0.000 2.800 236 T HA -0.011 4.339 4.350 0.002 0.000 0.283 236 T C 0.295 174.962 174.700 -0.055 0.000 0.999 236 T CA 0.054 62.161 62.100 0.012 0.000 1.176 236 T CB -0.132 68.777 68.868 0.068 0.000 0.973 236 T HN 0.535 nan 8.240 nan 0.000 0.519 237 N N 1.957 120.629 118.700 -0.046 0.000 2.407 237 N HA -0.060 4.681 4.740 0.002 0.000 0.250 237 N C 1.268 176.753 175.510 -0.042 0.000 1.236 237 N CA -0.462 52.555 53.050 -0.055 0.000 0.879 237 N CB 0.391 38.858 38.487 -0.033 0.000 1.088 237 N HN 0.530 nan 8.380 nan 0.000 0.450 238 I N 3.731 124.272 120.570 -0.048 0.000 2.315 238 I HA -0.254 3.917 4.170 0.002 0.000 0.251 238 I C 1.432 177.532 176.117 -0.029 0.000 1.125 238 I CA 1.426 62.704 61.300 -0.035 0.000 1.392 238 I CB -0.346 37.637 38.000 -0.028 0.000 1.065 238 I HN 0.573 nan 8.210 nan 0.000 0.424 239 N N 0.335 119.019 118.700 -0.027 0.000 2.467 239 N HA -0.058 4.683 4.740 0.002 0.000 0.184 239 N C 0.619 176.109 175.510 -0.033 0.000 1.106 239 N CA 0.182 53.215 53.050 -0.028 0.000 0.892 239 N CB -0.113 38.362 38.487 -0.020 0.000 0.969 239 N HN 0.570 nan 8.380 nan 0.000 0.454 240 Q N 0.994 120.778 119.800 -0.026 0.000 2.279 240 Q HA 0.087 4.428 4.340 0.002 0.000 0.256 240 Q C 0.852 176.817 176.000 -0.058 0.000 0.937 240 Q CA -0.302 55.490 55.803 -0.018 0.000 0.933 240 Q CB 1.314 30.061 28.738 0.016 0.000 1.189 240 Q HN -0.196 nan 8.270 nan 0.000 0.417 241 K N 3.033 123.360 120.400 -0.122 0.000 2.057 241 K HA -0.065 4.256 4.320 0.002 0.000 0.206 241 K C -0.642 175.657 176.600 -0.501 0.000 1.050 241 K CA 1.553 57.616 56.287 -0.374 0.000 0.935 241 K CB 0.231 32.420 32.500 -0.518 0.000 0.715 241 K HN 0.553 nan 8.250 nan 0.000 0.439 242 Y N -1.354 118.988 120.300 0.071 0.000 2.409 242 Y HA 0.503 5.054 4.550 0.001 0.000 0.343 242 Y C 0.824 176.812 175.900 0.147 0.000 0.973 242 Y CA -0.710 57.469 58.100 0.132 0.000 1.064 242 Y CB 2.261 40.794 38.460 0.121 0.000 1.207 242 Y HN 0.027 nan 8.280 nan 0.000 0.452 243 G N 1.816 110.820 108.800 0.340 0.000 3.157 243 G HA2 0.392 4.353 3.960 0.002 0.000 0.206 243 G HA3 0.392 4.353 3.960 0.002 0.000 0.206 243 G C -0.750 174.330 174.900 0.300 0.000 1.903 243 G CA -0.752 44.510 45.100 0.271 0.000 0.771 243 G HN 0.439 nan 8.290 nan 0.000 0.750 244 L N 1.542 122.931 121.223 0.278 0.000 2.260 244 L HA 0.525 4.866 4.340 0.002 0.000 0.289 244 L C -0.914 176.092 176.870 0.226 0.000 1.057 244 L CA -0.568 54.445 54.840 0.288 0.000 0.811 244 L CB 1.562 43.742 42.059 0.203 0.000 1.184 244 L HN -0.045 nan 8.230 nan 0.000 0.429 245 V N 5.262 125.355 119.914 0.297 0.000 2.407 245 V HA 0.429 4.550 4.120 0.002 0.000 0.291 245 V C -0.181 176.063 176.094 0.250 0.000 1.018 245 V CA -0.342 62.089 62.300 0.217 0.000 0.842 245 V CB 1.990 33.980 31.823 0.280 0.000 0.996 245 V HN 0.477 nan 8.190 nan 0.000 0.426 246 I N 4.793 125.384 120.570 0.035 0.000 2.355 246 I HA 0.580 4.751 4.170 0.002 0.000 0.288 246 I C 0.364 176.575 176.117 0.157 0.000 0.999 246 I CA 0.097 61.441 61.300 0.074 0.000 1.163 246 I CB 2.142 39.986 38.000 -0.260 0.000 1.316 246 I HN 0.766 nan 8.210 nan 0.000 0.454 247 T N 0.955 115.649 114.554 0.233 0.000 2.876 247 T HA 0.475 4.826 4.350 0.002 0.000 0.289 247 T C 0.049 174.885 174.700 0.227 0.000 1.014 247 T CA -0.876 61.362 62.100 0.230 0.000 0.986 247 T CB 0.994 69.994 68.868 0.221 0.000 1.021 247 T HN 0.654 nan 8.240 nan 0.000 0.458 248 N N 0.668 119.502 118.700 0.224 0.000 2.727 248 N HA -0.162 4.579 4.740 0.002 0.000 0.249 248 N C -0.266 175.357 175.510 0.188 0.000 1.048 248 N CA 0.800 53.976 53.050 0.209 0.000 0.714 248 N CB -1.085 37.513 38.487 0.184 0.000 0.959 248 N HN 0.622 nan 8.380 nan 0.000 0.544 249 S N -0.440 115.366 115.700 0.177 0.000 2.798 249 S HA 0.672 5.143 4.470 0.002 0.000 0.312 249 S C 0.106 174.749 174.600 0.071 0.000 1.122 249 S CA -0.832 57.450 58.200 0.136 0.000 0.949 249 S CB 1.794 65.087 63.200 0.154 0.000 1.235 249 S HN 0.206 nan 8.310 nan 0.000 0.552 250 R N 0.663 121.188 120.500 0.041 0.000 2.502 250 R HA 0.531 4.872 4.340 0.002 0.000 0.300 250 R C -1.733 174.554 176.300 -0.021 0.000 0.984 250 R CA -0.423 55.664 56.100 -0.022 0.000 0.882 250 R CB 1.699 31.994 30.300 -0.007 0.000 1.180 250 R HN 0.283 nan 8.270 nan 0.000 0.444 251 V N 6.072 125.947 119.914 -0.065 0.000 2.334 251 V HA 0.381 4.502 4.120 0.002 0.000 0.267 251 V C 0.158 176.276 176.094 0.040 0.000 1.040 251 V CA -0.348 61.929 62.300 -0.040 0.000 0.866 251 V CB 0.435 32.154 31.823 -0.174 0.000 1.019 251 V HN 0.614 nan 8.190 nan 0.000 0.468 252 I N 3.075 123.652 120.570 0.011 0.000 2.892 252 I HA 0.790 4.960 4.170 0.002 0.000 0.306 252 I C -0.092 175.778 176.117 -0.412 0.000 1.078 252 I CA -1.367 59.872 61.300 -0.101 0.000 1.032 252 I CB 2.212 40.150 38.000 -0.103 0.000 1.229 252 I HN 0.587 nan 8.210 nan 0.000 0.435 253 R N 2.200 122.353 120.500 -0.579 0.000 2.410 253 R HA 0.304 4.645 4.340 0.002 0.000 0.288 253 R C 0.472 176.576 176.300 -0.327 0.000 1.051 253 R CA -0.564 55.151 56.100 -0.642 0.000 1.021 253 R CB 1.655 31.610 30.300 -0.575 0.000 1.032 253 R HN 0.891 nan 8.270 nan 0.000 0.481 254 E N 1.601 121.635 120.200 -0.276 0.000 2.110 254 E HA -0.140 4.211 4.350 0.002 0.000 0.193 254 E C -0.290 176.233 176.600 -0.128 0.000 0.988 254 E CA 1.298 57.593 56.400 -0.175 0.000 0.804 254 E CB 0.281 29.900 29.700 -0.135 0.000 0.745 254 E HN 0.742 nan 8.360 nan 0.000 0.458 255 S N -1.400 114.227 115.700 -0.121 0.000 2.588 255 S HA 0.167 4.638 4.470 0.002 0.000 0.269 255 S C -0.255 174.286 174.600 -0.098 0.000 1.157 255 S CA -0.688 57.448 58.200 -0.108 0.000 0.824 255 S CB 1.186 64.313 63.200 -0.122 0.000 1.126 255 S HN -0.026 nan 8.310 nan 0.000 0.464 256 D N 1.420 121.766 120.400 -0.090 0.000 2.309 256 D HA 0.031 4.672 4.640 0.002 0.000 0.212 256 D C 1.444 177.712 176.300 -0.053 0.000 0.968 256 D CA 1.086 55.047 54.000 -0.065 0.000 0.882 256 D CB -0.258 40.507 40.800 -0.058 0.000 0.918 256 D HN 0.479 nan 8.370 nan 0.000 0.503 257 S N -0.242 115.399 115.700 -0.098 0.000 2.489 257 S HA 0.002 4.473 4.470 0.002 0.000 0.228 257 S C 0.981 175.660 174.600 0.132 0.000 0.995 257 S CA -0.065 58.078 58.200 -0.095 0.000 0.934 257 S CB 0.455 63.377 63.200 -0.464 0.000 0.771 257 S HN 0.038 nan 8.310 nan 0.000 0.522 258 V N 4.725 124.719 119.914 0.133 0.000 2.421 258 V HA 0.130 4.251 4.120 0.002 0.000 0.271 258 V C -2.192 173.990 176.094 0.148 0.000 1.031 258 V CA -1.558 60.859 62.300 0.196 0.000 1.032 258 V CB -0.177 31.683 31.823 0.061 0.000 1.009 258 V HN 0.161 nan 8.190 nan 0.000 0.477 259 P HA 0.226 nan 4.420 nan 0.000 0.269 259 P C -0.128 177.261 177.300 0.148 0.000 1.215 259 P CA -0.145 63.034 63.100 0.132 0.000 0.780 259 P CB 0.535 32.303 31.700 0.114 0.000 0.898 260 A N 2.436 125.321 122.820 0.107 0.000 2.483 260 A HA 0.080 4.401 4.320 0.002 0.000 0.238 260 A C 0.435 178.090 177.584 0.118 0.000 1.070 260 A CA 0.002 52.103 52.037 0.106 0.000 0.770 260 A CB -0.708 18.330 19.000 0.063 0.000 1.008 260 A HN 0.666 nan 8.150 nan 0.000 0.497 261 K N 0.268 120.750 120.400 0.136 0.000 3.077 261 K HA -0.181 4.140 4.320 0.002 0.000 0.264 261 K C 0.777 177.537 176.600 0.266 0.000 1.008 261 K CA 0.884 57.290 56.287 0.198 0.000 0.740 261 K CB -1.987 30.580 32.500 0.112 0.000 1.273 261 K HN 1.008 nan 8.250 nan 0.000 0.477 262 S N -1.664 114.211 115.700 0.291 0.000 2.526 262 S HA 0.115 4.586 4.470 0.002 0.000 0.220 262 S C 0.090 174.773 174.600 0.138 0.000 1.017 262 S CA -0.297 58.028 58.200 0.209 0.000 0.930 262 S CB 0.219 63.533 63.200 0.190 0.000 0.856 262 S HN 0.321 nan 8.310 nan 0.000 0.497 263 Y N 1.398 121.742 120.300 0.074 0.000 2.391 263 Y HA 0.679 5.230 4.550 0.002 0.000 0.341 263 Y C 0.662 176.088 175.900 -0.791 0.000 0.965 263 Y CA -0.750 57.223 58.100 -0.213 0.000 1.067 263 Y CB 1.781 40.180 38.460 -0.102 0.000 1.199 263 Y HN 0.228 nan 8.280 nan 0.000 0.450 264 G N 2.876 111.303 108.800 -0.622 0.000 2.420 264 G HA2 0.362 4.323 3.960 0.002 0.000 0.284 264 G HA3 0.362 4.323 3.960 0.002 0.000 0.284 264 G C 0.530 175.175 174.900 -0.425 0.000 1.177 264 G CA -0.528 44.144 45.100 -0.712 0.000 0.841 264 G HN 0.846 nan 8.290 nan 0.000 0.527 265 L N 1.040 121.858 121.223 -0.674 0.000 2.141 265 L HA 0.206 4.547 4.340 0.002 0.000 0.209 265 L C 1.490 178.180 176.870 -0.300 0.000 1.094 265 L CA 1.245 55.646 54.840 -0.732 0.000 0.763 265 L CB -0.340 40.759 42.059 -1.599 0.000 0.908 265 L HN 0.686 nan 8.230 nan 0.000 0.437 266 G N -0.320 108.413 108.800 -0.113 0.000 2.519 266 G HA2 0.515 4.476 3.960 0.002 0.000 0.292 266 G HA3 0.515 4.476 3.960 0.002 0.000 0.292 266 G C -1.638 173.328 174.900 0.109 0.000 1.507 266 G CA -0.841 44.272 45.100 0.020 0.000 0.806 266 G HN 0.110 nan 8.290 nan 0.000 0.523 267 R N 0.117 120.714 120.500 0.162 0.000 2.771 267 R HA 0.759 5.100 4.340 0.002 0.000 0.274 267 R C -3.122 173.474 176.300 0.493 0.000 0.987 267 R CA -2.002 54.295 56.100 0.328 0.000 0.908 267 R CB 2.671 32.959 30.300 -0.021 0.000 1.213 267 R HN 0.302 nan 8.270 nan 0.000 0.468 268 P HA 0.062 nan 4.420 nan 0.000 0.286 268 P C -1.367 176.186 177.300 0.422 0.000 1.321 268 P CA -0.243 63.121 63.100 0.440 0.000 0.790 268 P CB 0.219 32.110 31.700 0.318 0.000 0.897 269 W N 6.192 127.560 121.300 0.113 0.000 2.358 269 W HA 0.186 4.846 4.660 0.001 0.000 0.307 269 W C -0.479 175.975 176.519 -0.108 0.000 1.203 269 W CA -0.169 57.206 57.345 0.050 0.000 1.279 269 W CB -0.056 29.442 29.460 0.063 0.000 1.264 269 W HN 0.454 nan 8.180 nan 0.000 0.474 270 H N 7.811 126.641 119.070 -0.400 0.000 2.683 270 H HA 0.225 4.782 4.556 0.001 0.000 0.270 270 H C -2.037 172.916 175.328 -0.625 0.000 1.201 270 H CA -1.703 53.958 56.048 -0.645 0.000 1.277 270 H CB 0.640 29.784 29.762 -1.031 0.000 1.400 270 H HN 0.048 nan 8.280 nan 0.000 0.504 271 P HA -0.045 nan 4.420 nan 0.000 0.268 271 P C 0.112 177.272 177.300 -0.234 0.000 1.205 271 P CA 0.023 62.656 63.100 -0.778 0.000 0.771 271 P CB 0.585 31.666 31.700 -1.031 0.000 0.858 272 T N 3.215 117.753 114.554 -0.027 0.000 2.871 272 T HA 0.208 4.559 4.350 0.002 0.000 0.296 272 T C 0.193 174.822 174.700 -0.119 0.000 0.998 272 T CA 0.639 62.739 62.100 0.000 0.000 1.162 272 T CB -0.589 68.322 68.868 0.072 0.000 0.947 272 T HN 0.352 nan 8.240 nan 0.000 0.536 273 T N 2.915 117.324 114.554 -0.242 0.000 2.933 273 T HA 0.325 4.676 4.350 0.002 0.000 0.305 273 T C -0.033 174.229 174.700 -0.731 0.000 1.092 273 T CA -0.725 61.068 62.100 -0.511 0.000 1.008 273 T CB 1.652 70.101 68.868 -0.698 0.000 1.102 273 T HN 0.440 nan 8.240 nan 0.000 0.469 274 T N 3.729 117.919 114.554 -0.608 0.000 2.737 274 T HA 0.514 4.865 4.350 0.002 0.000 0.296 274 T C -0.610 173.690 174.700 -0.667 0.000 0.922 274 T CA 0.093 61.914 62.100 -0.465 0.000 1.079 274 T CB -0.358 68.374 68.868 -0.227 0.000 0.892 274 T HN 0.278 nan 8.240 nan 0.000 0.514 275 F N 0.621 120.468 119.950 -0.172 0.000 2.613 275 F HA 0.361 4.888 4.527 0.001 0.000 0.342 275 F C 1.886 177.679 175.800 -0.012 0.000 1.066 275 F CA -1.187 56.749 58.000 -0.107 0.000 1.002 275 F CB 0.915 39.825 39.000 -0.150 0.000 1.319 275 F HN 0.518 nan 8.300 nan 0.000 0.495 276 S N -0.745 115.101 115.700 0.243 0.000 2.419 276 S HA -0.172 4.299 4.470 0.002 0.000 0.233 276 S C 0.818 175.514 174.600 0.158 0.000 1.016 276 S CA 1.428 59.717 58.200 0.148 0.000 0.974 276 S CB -0.593 62.675 63.200 0.113 0.000 0.786 276 S HN 0.728 nan 8.310 nan 0.000 0.492 277 D N 0.496 121.037 120.400 0.234 0.000 2.463 277 D HA 0.443 5.084 4.640 0.002 0.000 0.224 277 D C 0.837 177.327 176.300 0.317 0.000 1.174 277 D CA 0.291 54.423 54.000 0.220 0.000 0.829 277 D CB -0.050 40.849 40.800 0.165 0.000 0.993 277 D HN 0.607 nan 8.370 nan 0.000 0.497 278 G N 0.276 109.273 108.800 0.328 0.000 2.353 278 G HA2 -0.026 3.935 3.960 0.002 0.000 0.615 278 G HA3 -0.026 3.935 3.960 0.002 0.000 0.615 278 G C -1.545 173.537 174.900 0.303 0.000 1.280 278 G CA -1.054 44.237 45.100 0.319 0.000 1.000 278 G HN 0.359 nan 8.290 nan 0.000 0.516 279 R N 0.424 121.072 120.500 0.247 0.000 2.310 279 R HA 0.730 5.071 4.340 0.002 0.000 0.324 279 R C -0.441 175.995 176.300 0.227 0.000 0.955 279 R CA -0.766 55.382 56.100 0.079 0.000 0.830 279 R CB 0.607 30.924 30.300 0.028 0.000 1.154 279 R HN 1.119 nan 8.270 nan 0.000 0.458 280 Y N 0.411 120.819 120.300 0.179 0.000 2.750 280 Y HA 0.561 5.111 4.550 0.001 0.000 0.335 280 Y C -1.235 174.800 175.900 0.225 0.000 1.252 280 Y CA -1.473 56.734 58.100 0.178 0.000 1.064 280 Y CB 0.455 39.013 38.460 0.162 0.000 1.321 280 Y HN 0.514 nan 8.280 nan 0.000 0.451 281 A N 1.749 124.815 122.820 0.409 0.000 2.545 281 A HA 0.151 4.472 4.320 0.002 0.000 0.253 281 A C -0.146 177.636 177.584 0.330 0.000 1.074 281 A CA 0.399 52.619 52.037 0.305 0.000 0.760 281 A CB -0.494 18.749 19.000 0.406 0.000 1.005 281 A HN 0.619 nan 8.150 nan 0.000 0.506 282 D N 3.896 124.398 120.400 0.171 0.000 2.389 282 D HA 0.133 4.774 4.640 0.002 0.000 0.263 282 D C -1.485 174.921 176.300 0.176 0.000 1.255 282 D CA -1.596 52.540 54.000 0.226 0.000 0.914 282 D CB 0.935 41.783 40.800 0.080 0.000 1.116 282 D HN 0.202 nan 8.370 nan 0.000 0.502 283 P HA -0.055 nan 4.420 nan 0.000 0.220 283 P C 0.537 177.921 177.300 0.139 0.000 1.148 283 P CA 0.714 63.929 63.100 0.192 0.000 0.803 283 P CB 0.311 32.074 31.700 0.105 0.000 0.782 284 N N -0.703 118.023 118.700 0.042 0.000 2.336 284 N HA 0.095 4.836 4.740 0.002 0.000 0.189 284 N C 0.446 175.893 175.510 -0.105 0.000 1.113 284 N CA 0.104 53.147 53.050 -0.012 0.000 0.858 284 N CB 0.021 38.506 38.487 -0.004 0.000 0.970 284 N HN 0.019 nan 8.380 nan 0.000 0.471 285 A N 1.241 123.919 122.820 -0.236 0.000 3.004 285 A HA 0.321 4.642 4.320 0.002 0.000 0.286 285 A C 0.214 177.373 177.584 -0.709 0.000 1.632 285 A CA -0.257 51.517 52.037 -0.437 0.000 1.339 285 A CB -1.020 17.660 19.000 -0.535 0.000 1.136 285 A HN 0.148 nan 8.150 nan 0.000 0.577 286 I N 2.663 123.026 120.570 -0.346 0.000 2.313 286 I HA 0.231 4.402 4.170 0.002 0.000 0.286 286 I C 1.217 177.227 176.117 -0.178 0.000 1.091 286 I CA -0.245 60.904 61.300 -0.251 0.000 1.216 286 I CB 1.033 38.978 38.000 -0.093 0.000 1.434 286 I HN 0.572 nan 8.210 nan 0.000 0.487 287 G N 4.486 113.182 108.800 -0.174 0.000 2.554 287 G HA2 0.130 4.091 3.960 0.002 0.000 0.238 287 G HA3 0.130 4.091 3.960 0.002 0.000 0.238 287 G C -0.547 174.398 174.900 0.075 0.000 1.259 287 G CA -0.223 44.880 45.100 0.005 0.000 0.843 287 G HN 0.601 nan 8.290 nan 0.000 0.582 288 Q N -0.049 119.858 119.800 0.178 0.000 2.331 288 Q HA 0.494 4.835 4.340 0.002 0.000 0.267 288 Q C -1.168 175.012 176.000 0.299 0.000 1.006 288 Q CA -0.487 55.463 55.803 0.244 0.000 0.818 288 Q CB 1.497 30.379 28.738 0.239 0.000 1.276 288 Q HN 0.424 nan 8.270 nan 0.000 0.450 289 T N 2.976 117.727 114.554 0.329 0.000 2.881 289 T HA 0.464 4.815 4.350 0.002 0.000 0.291 289 T C -1.138 173.687 174.700 0.208 0.000 0.990 289 T CA -0.417 61.798 62.100 0.193 0.000 0.976 289 T CB 1.347 70.317 68.868 0.169 0.000 0.970 289 T HN 0.370 nan 8.240 nan 0.000 0.438 290 V N 4.126 124.082 119.914 0.069 0.000 2.531 290 V HA 0.561 4.682 4.120 0.002 0.000 0.301 290 V C -1.033 175.008 176.094 -0.088 0.000 1.034 290 V CA -0.925 61.419 62.300 0.074 0.000 0.865 290 V CB 1.319 33.036 31.823 -0.177 0.000 0.995 290 V HN 0.811 nan 8.190 nan 0.000 0.424 291 F N 5.273 125.337 119.950 0.189 0.000 2.415 291 F HA 0.739 5.266 4.527 0.001 0.000 0.348 291 F C -0.223 175.671 175.800 0.156 0.000 1.119 291 F CA -0.563 57.519 58.000 0.136 0.000 1.069 291 F CB 1.571 40.619 39.000 0.080 0.000 1.124 291 F HN 0.220 nan 8.300 nan 0.000 0.472 292 L N 2.931 124.343 121.223 0.314 0.000 2.385 292 L HA 0.418 4.759 4.340 0.002 0.000 0.273 292 L C -0.114 176.947 176.870 0.318 0.000 0.990 292 L CA -0.883 54.160 54.840 0.338 0.000 0.821 292 L CB 1.685 43.915 42.059 0.284 0.000 1.279 292 L HN 0.599 nan 8.230 nan 0.000 0.412 293 N N 0.125 119.015 118.700 0.318 0.000 2.714 293 N HA -0.186 4.555 4.740 0.002 0.000 0.252 293 N C -0.766 174.950 175.510 0.343 0.000 1.014 293 N CA 0.983 54.216 53.050 0.305 0.000 0.735 293 N CB -0.848 37.800 38.487 0.267 0.000 0.924 293 N HN 0.678 nan 8.380 nan 0.000 0.540 294 T N -0.116 114.580 114.554 0.236 0.000 2.807 294 T HA 0.481 4.832 4.350 0.002 0.000 0.279 294 T C 0.321 174.812 174.700 -0.348 0.000 0.993 294 T CA -0.733 61.404 62.100 0.063 0.000 0.970 294 T CB 1.279 70.252 68.868 0.175 0.000 0.950 294 T HN 0.269 nan 8.240 nan 0.000 0.441 295 S N 3.708 119.015 115.700 -0.654 0.000 2.565 295 S HA 0.676 5.146 4.470 0.002 0.000 0.276 295 S C -0.296 174.023 174.600 -0.468 0.000 1.326 295 S CA -0.780 56.831 58.200 -0.982 0.000 1.045 295 S CB 0.252 62.933 63.200 -0.866 0.000 0.918 295 S HN 0.656 nan 8.310 nan 0.000 0.505 296 M N 2.439 121.793 119.600 -0.410 0.000 2.213 296 M HA 0.345 4.825 4.480 0.002 0.000 0.286 296 M C -0.944 175.233 176.300 -0.206 0.000 1.008 296 M CA -0.645 54.468 55.300 -0.311 0.000 0.937 296 M CB 2.092 34.452 32.600 -0.401 0.000 1.600 296 M HN 0.694 nan 8.290 nan 0.000 0.450 297 D N 1.429 121.781 120.400 -0.079 0.000 2.377 297 D HA 0.093 4.734 4.640 0.002 0.000 0.245 297 D C 0.801 177.092 176.300 -0.014 0.000 1.196 297 D CA 0.253 54.269 54.000 0.026 0.000 0.962 297 D CB 0.871 41.762 40.800 0.151 0.000 1.127 297 D HN 0.702 nan 8.370 nan 0.000 0.471 298 N N 0.605 119.328 118.700 0.038 0.000 2.515 298 N HA -0.174 4.567 4.740 0.002 0.000 0.191 298 N C 1.289 176.820 175.510 0.035 0.000 1.182 298 N CA 0.714 53.762 53.050 -0.003 0.000 0.879 298 N CB -0.541 37.953 38.487 0.012 0.000 0.984 298 N HN 0.476 nan 8.380 nan 0.000 0.453 299 H N -0.533 118.513 119.070 -0.039 0.000 2.521 299 H HA 0.059 4.616 4.556 0.001 0.000 0.286 299 H C 0.163 175.500 175.328 0.016 0.000 1.034 299 H CA 0.015 56.074 56.048 0.017 0.000 1.278 299 H CB -0.132 29.634 29.762 0.006 0.000 1.386 299 H HN 0.097 nan 8.280 nan 0.000 0.567 300 I N 2.954 123.197 120.570 -0.544 0.000 2.471 300 I HA -0.087 4.084 4.170 0.002 0.000 0.286 300 I C 0.931 176.877 176.117 -0.284 0.000 1.079 300 I CA -0.340 60.636 61.300 -0.539 0.000 1.398 300 I CB 0.316 37.916 38.000 -0.667 0.000 1.403 300 I HN 0.275 nan 8.210 nan 0.000 0.530 301 Y N 4.161 124.344 120.300 -0.195 0.000 2.442 301 Y HA 0.607 5.158 4.550 0.001 0.000 0.250 301 Y C 0.896 176.706 175.900 -0.150 0.000 1.113 301 Y CA -0.057 57.963 58.100 -0.134 0.000 1.273 301 Y CB -0.055 38.361 38.460 -0.073 0.000 1.138 301 Y HN 0.671 nan 8.280 nan 0.000 0.522 302 G N -0.520 108.013 108.800 -0.445 0.000 2.265 302 G HA2 -0.079 3.881 3.960 0.002 0.000 0.246 302 G HA3 -0.079 3.881 3.960 0.002 0.000 0.246 302 G C -1.410 173.173 174.900 -0.529 0.000 1.299 302 G CA -0.884 43.979 45.100 -0.395 0.000 1.117 302 G HN 0.226 nan 8.290 nan 0.000 0.485 303 W N 0.373 121.680 121.300 0.012 0.000 2.367 303 W HA 0.731 5.392 4.660 0.001 0.000 0.369 303 W C 0.143 176.814 176.519 0.253 0.000 1.276 303 W CA 0.107 57.486 57.345 0.056 0.000 1.415 303 W CB 1.132 30.684 29.460 0.153 0.000 1.306 303 W HN 0.611 nan 8.180 nan 0.000 0.669 304 D N -0.585 120.153 120.400 0.563 0.000 2.596 304 D HA 0.235 4.876 4.640 0.002 0.000 0.262 304 D C -1.026 175.523 176.300 0.415 0.000 1.210 304 D CA -0.699 53.587 54.000 0.477 0.000 0.873 304 D CB 1.876 43.004 40.800 0.547 0.000 1.408 304 D HN 0.373 nan 8.370 nan 0.000 0.441 305 K N -0.022 120.576 120.400 0.331 0.000 2.109 305 K HA 0.707 5.028 4.320 0.002 0.000 0.243 305 K C -0.463 176.377 176.600 0.400 0.000 1.006 305 K CA -0.743 55.761 56.287 0.362 0.000 0.917 305 K CB 1.963 34.646 32.500 0.305 0.000 1.081 305 K HN 0.417 nan 8.250 nan 0.000 0.468 306 M N 1.254 121.143 119.600 0.483 0.000 2.470 306 M HA 0.190 4.671 4.480 0.002 0.000 0.285 306 M C -1.521 174.907 176.300 0.212 0.000 1.213 306 M CA -0.417 55.088 55.300 0.341 0.000 0.901 306 M CB 2.590 35.342 32.600 0.254 0.000 1.718 306 M HN 0.990 nan 8.290 nan 0.000 0.469 307 S N 2.073 117.612 115.700 -0.268 0.000 2.593 307 S HA 1.010 5.481 4.470 0.002 0.000 0.297 307 S C -0.341 174.142 174.600 -0.195 0.000 1.112 307 S CA -0.162 57.611 58.200 -0.711 0.000 1.043 307 S CB 1.927 64.125 63.200 -1.670 0.000 1.054 307 S HN 0.967 nan 8.310 nan 0.000 0.516 308 G N 0.962 109.674 108.800 -0.147 0.000 2.870 308 G HA2 0.611 4.572 3.960 0.002 0.000 0.299 308 G HA3 0.611 4.572 3.960 0.002 0.000 0.299 308 G C -1.709 173.174 174.900 -0.028 0.000 1.324 308 G CA -0.913 44.227 45.100 0.066 0.000 0.808 308 G HN 0.603 nan 8.290 nan 0.000 0.535 309 K N 1.300 121.744 120.400 0.073 0.000 2.244 309 K HA 0.378 4.699 4.320 0.002 0.000 0.260 309 K C -0.674 175.998 176.600 0.121 0.000 0.951 309 K CA -0.540 55.777 56.287 0.050 0.000 0.826 309 K CB 2.111 34.651 32.500 0.068 0.000 1.108 309 K HN 0.785 nan 8.250 nan 0.000 0.433 310 D N 0.722 121.139 120.400 0.028 0.000 2.478 310 D HA 0.037 4.678 4.640 0.002 0.000 0.269 310 D C 0.802 177.019 176.300 -0.138 0.000 1.232 310 D CA -0.381 53.609 54.000 -0.016 0.000 1.059 310 D CB 0.579 41.319 40.800 -0.101 0.000 1.104 310 D HN 0.415 nan 8.370 nan 0.000 0.566 311 K N -0.952 119.136 120.400 -0.520 0.000 2.442 311 K HA -0.040 4.281 4.320 0.002 0.000 0.198 311 K C 0.374 176.810 176.600 -0.274 0.000 1.042 311 K CA 0.742 56.571 56.287 -0.764 0.000 0.958 311 K CB -0.327 31.486 32.500 -1.145 0.000 0.766 311 K HN 0.190 nan 8.250 nan 0.000 0.474 312 N N 0.406 119.000 118.700 -0.176 0.000 2.236 312 N HA 0.056 4.797 4.740 0.002 0.000 0.196 312 N C 0.776 176.258 175.510 -0.047 0.000 1.114 312 N CA 0.831 53.825 53.050 -0.093 0.000 0.859 312 N CB 1.249 39.684 38.487 -0.086 0.000 0.982 312 N HN 0.510 nan 8.380 nan 0.000 0.493 313 G N 1.013 109.793 108.800 -0.033 0.000 2.157 313 G HA2 -0.261 3.700 3.960 0.002 0.000 0.248 313 G HA3 -0.261 3.700 3.960 0.002 0.000 0.248 313 G C -0.188 174.701 174.900 -0.018 0.000 0.979 313 G CA -0.217 44.881 45.100 -0.004 0.000 0.650 313 G HN 0.382 nan 8.290 nan 0.000 0.529 314 N N 0.628 119.304 118.700 -0.040 0.000 2.515 314 N HA 0.519 5.260 4.740 0.002 0.000 0.279 314 N C 0.354 175.820 175.510 -0.074 0.000 1.164 314 N CA 0.138 53.159 53.050 -0.048 0.000 0.982 314 N CB 0.638 39.094 38.487 -0.051 0.000 1.170 314 N HN 0.106 nan 8.380 nan 0.000 0.474 315 T N 1.433 115.936 114.554 -0.085 0.000 2.902 315 T HA 0.147 4.498 4.350 0.002 0.000 0.301 315 T C 0.028 174.597 174.700 -0.219 0.000 1.012 315 T CA 0.296 62.294 62.100 -0.171 0.000 1.151 315 T CB -0.131 68.650 68.868 -0.145 0.000 0.946 315 T HN 0.317 nan 8.240 nan 0.000 0.542 316 I N 2.656 123.002 120.570 -0.373 0.000 2.533 316 I HA 0.525 4.696 4.170 0.002 0.000 0.290 316 I C -1.561 174.101 176.117 -0.757 0.000 1.056 316 I CA -1.235 59.783 61.300 -0.469 0.000 1.057 316 I CB 1.467 39.180 38.000 -0.478 0.000 1.240 316 I HN 0.654 nan 8.210 nan 0.000 0.423 317 W N 6.662 127.657 121.300 -0.508 0.000 2.433 317 W HA 0.506 5.167 4.660 0.002 0.000 0.315 317 W C -1.117 175.041 176.519 -0.600 0.000 1.087 317 W CA -0.324 56.773 57.345 -0.414 0.000 1.205 317 W CB 1.341 30.694 29.460 -0.178 0.000 1.288 317 W HN 0.181 nan 8.180 nan 0.000 0.504 318 F N 3.615 123.655 119.950 0.150 0.000 2.411 318 F HA 0.355 4.883 4.527 0.001 0.000 0.352 318 F C 0.367 176.248 175.800 0.136 0.000 1.123 318 F CA -1.012 57.002 58.000 0.023 0.000 1.044 318 F CB 0.640 39.535 39.000 -0.175 0.000 1.135 318 F HN 0.197 nan 8.300 nan 0.000 0.461 319 N N 4.847 123.683 118.700 0.227 0.000 2.456 319 N HA 0.299 5.040 4.740 0.002 0.000 0.296 319 N C -1.849 173.705 175.510 0.074 0.000 1.102 319 N CA -1.825 51.318 53.050 0.155 0.000 0.924 319 N CB 1.575 40.112 38.487 0.084 0.000 1.186 319 N HN 0.207 nan 8.380 nan 0.000 0.492 320 P HA -0.149 nan 4.420 nan 0.000 0.218 320 P C 0.933 178.111 177.300 -0.203 0.000 1.149 320 P CA 1.302 64.415 63.100 0.022 0.000 0.817 320 P CB 0.346 32.273 31.700 0.379 0.000 0.785 321 E N 0.340 120.495 120.200 -0.076 0.000 2.265 321 E HA -0.174 4.177 4.350 0.002 0.000 0.196 321 E C 0.643 177.162 176.600 -0.135 0.000 0.996 321 E CA 1.082 57.423 56.400 -0.099 0.000 0.832 321 E CB -0.905 28.783 29.700 -0.020 0.000 0.756 321 E HN 0.254 nan 8.360 nan 0.000 0.491 322 D N 0.671 120.996 120.400 -0.126 0.000 2.339 322 D HA 0.126 4.767 4.640 0.002 0.000 0.217 322 D C 0.036 176.224 176.300 -0.187 0.000 1.050 322 D CA 0.159 54.100 54.000 -0.097 0.000 0.856 322 D CB 0.559 41.354 40.800 -0.008 0.000 0.922 322 D HN 0.011 nan 8.370 nan 0.000 0.518 323 S N -0.258 115.190 115.700 -0.420 0.000 2.704 323 S HA 0.437 4.908 4.470 0.002 0.000 0.305 323 S C 0.480 174.641 174.600 -0.731 0.000 1.107 323 S CA -0.807 56.989 58.200 -0.672 0.000 0.993 323 S CB 1.971 64.407 63.200 -1.274 0.000 1.110 323 S HN -0.044 nan 8.310 nan 0.000 0.534 324 R N 1.023 121.190 120.500 -0.555 0.000 4.071 324 R HA 0.256 4.597 4.340 0.002 0.000 0.220 324 R C -1.331 174.788 176.300 -0.301 0.000 1.614 324 R CA 0.011 55.956 56.100 -0.259 0.000 1.505 324 R CB -0.374 29.990 30.300 0.106 0.000 1.384 324 R HN 0.275 nan 8.270 nan 0.000 0.758 325 F N 1.732 121.054 119.950 -1.047 0.000 2.361 325 F HA 0.438 4.966 4.527 0.001 0.000 0.364 325 F C -0.089 174.929 175.800 -1.303 0.000 1.117 325 F CA -1.562 55.618 58.000 -1.367 0.000 1.071 325 F CB 0.394 38.094 39.000 -2.166 0.000 1.188 325 F HN 0.064 nan 8.300 nan 0.000 0.464 326 F N 0.582 120.582 119.950 0.083 0.000 2.613 326 F HA 0.568 5.096 4.527 0.001 0.000 0.314 326 F C -0.193 175.872 175.800 0.442 0.000 1.075 326 F CA -0.996 57.151 58.000 0.245 0.000 0.945 326 F CB 2.034 41.105 39.000 0.119 0.000 1.310 326 F HN 0.270 nan 8.300 nan 0.000 0.467 327 E N 0.150 120.706 120.200 0.592 0.000 2.336 327 E HA 0.460 4.811 4.350 0.002 0.000 0.267 327 E C -2.068 174.778 176.600 0.411 0.000 0.906 327 E CA -1.096 55.584 56.400 0.466 0.000 0.781 327 E CB 3.224 33.129 29.700 0.343 0.000 1.261 327 E HN 0.543 nan 8.360 nan 0.000 0.436 328 Y N 1.292 121.714 120.300 0.203 0.000 2.332 328 Y HA 0.201 4.752 4.550 0.002 0.000 0.325 328 Y C -0.916 175.077 175.900 0.154 0.000 1.054 328 Y CA -0.871 57.321 58.100 0.154 0.000 1.119 328 Y CB 0.854 39.386 38.460 0.120 0.000 1.168 328 Y HN 0.534 nan 8.280 nan 0.000 0.439 329 K N 2.750 122.961 120.400 -0.315 0.000 3.148 329 K HA -0.166 4.155 4.320 0.002 0.000 0.267 329 K C -0.271 176.359 176.600 0.050 0.000 0.996 329 K CA 1.033 57.180 56.287 -0.233 0.000 0.737 329 K CB -1.407 30.825 32.500 -0.446 0.000 1.308 329 K HN 0.617 nan 8.250 nan 0.000 0.470 330 S N 0.189 115.931 115.700 0.070 0.000 2.573 330 S HA 0.307 4.778 4.470 0.002 0.000 0.277 330 S C -0.014 174.668 174.600 0.137 0.000 1.346 330 S CA -0.225 58.013 58.200 0.064 0.000 1.034 330 S CB 0.212 63.382 63.200 -0.051 0.000 0.879 330 S HN 0.375 nan 8.310 nan 0.000 0.528 331 Y N -1.430 118.840 120.300 -0.049 0.000 2.715 331 Y HA 0.831 5.383 4.550 0.003 0.000 0.331 331 Y C 0.096 175.966 175.900 -0.050 0.000 1.197 331 Y CA -0.764 57.309 58.100 -0.044 0.000 1.079 331 Y CB 0.402 38.845 38.460 -0.029 0.000 1.298 331 Y HN 1.062 nan 8.280 nan 0.000 0.477 332 G N -0.365 108.465 108.800 0.051 0.000 2.712 332 G HA2 0.255 4.216 3.960 0.002 0.000 0.683 332 G HA3 0.255 4.216 3.960 0.002 0.000 0.683 332 G C 0.447 175.319 174.900 -0.048 0.000 1.320 332 G CA -0.005 45.069 45.100 -0.043 0.000 0.847 332 G HN 1.710 nan 8.290 nan 0.000 0.553 333 A N -0.533 122.261 122.820 -0.045 0.000 2.067 333 A HA 0.377 4.698 4.320 0.002 0.000 0.219 333 A C 2.545 180.087 177.584 -0.069 0.000 1.158 333 A CA 2.332 54.347 52.037 -0.037 0.000 0.661 333 A CB -0.470 18.520 19.000 -0.017 0.000 0.801 333 A HN 2.314 nan 8.150 nan 0.000 0.452 334 G N -1.244 107.481 108.800 -0.125 0.000 2.985 334 G HA2 0.366 4.327 3.960 0.002 0.000 0.209 334 G HA3 0.366 4.327 3.960 0.002 0.000 0.209 334 G C 0.571 175.348 174.900 -0.205 0.000 1.165 334 G CA 0.577 45.562 45.100 -0.192 0.000 0.776 334 G HN 0.734 nan 8.290 nan 0.000 0.541 335 A N 1.651 124.382 122.820 -0.149 0.000 3.016 335 A HA 0.583 4.904 4.320 0.002 0.000 0.303 335 A C 0.684 178.230 177.584 -0.062 0.000 1.507 335 A CA -0.259 51.705 52.037 -0.122 0.000 1.196 335 A CB -0.555 18.392 19.000 -0.089 0.000 1.169 335 A HN 0.263 nan 8.150 nan 0.000 0.544 336 T N -1.237 113.279 114.554 -0.063 0.000 2.902 336 T HA 0.616 4.967 4.350 0.002 0.000 0.283 336 T C -0.297 174.407 174.700 0.007 0.000 1.009 336 T CA -0.680 61.408 62.100 -0.019 0.000 1.051 336 T CB 1.616 70.476 68.868 -0.013 0.000 0.999 336 T HN 0.197 nan 8.240 nan 0.000 0.474 337 V N 3.230 123.162 119.914 0.029 0.000 2.384 337 V HA 0.734 4.855 4.120 0.002 0.000 0.287 337 V C 0.192 176.323 176.094 0.062 0.000 1.020 337 V CA -0.422 61.911 62.300 0.056 0.000 0.850 337 V CB 0.738 32.594 31.823 0.055 0.000 0.987 337 V HN 1.317 nan 8.190 nan 0.000 0.436 338 S N 3.561 119.312 115.700 0.084 0.000 2.656 338 S HA 0.440 4.911 4.470 0.002 0.000 0.273 338 S C 0.537 175.200 174.600 0.104 0.000 1.168 338 S CA -0.543 57.707 58.200 0.082 0.000 0.817 338 S CB 1.749 64.994 63.200 0.074 0.000 1.146 338 S HN 0.699 nan 8.310 nan 0.000 0.475 339 K N -0.022 120.433 120.400 0.091 0.000 2.280 339 K HA -0.085 4.235 4.320 0.002 0.000 0.202 339 K C 0.050 176.717 176.600 0.113 0.000 1.047 339 K CA 1.955 58.299 56.287 0.095 0.000 0.942 339 K CB -0.714 31.830 32.500 0.073 0.000 0.739 339 K HN 0.590 nan 8.250 nan 0.000 0.457 340 D N 0.533 121.010 120.400 0.129 0.000 2.355 340 D HA 0.028 4.669 4.640 0.002 0.000 0.218 340 D C -0.030 176.431 176.300 0.268 0.000 1.004 340 D CA 0.411 54.514 54.000 0.171 0.000 0.880 340 D CB 0.270 41.170 40.800 0.166 0.000 0.911 340 D HN 0.113 nan 8.370 nan 0.000 0.528 341 R N 0.763 121.411 120.500 0.246 0.000 2.513 341 R HA 0.361 4.702 4.340 0.002 0.000 0.283 341 R C -0.708 175.763 176.300 0.285 0.000 1.535 341 R CA -0.720 55.587 56.100 0.343 0.000 1.315 341 R CB 1.044 31.495 30.300 0.252 0.000 1.163 341 R HN -0.101 nan 8.270 nan 0.000 0.573 342 R N 1.328 121.986 120.500 0.263 0.000 2.623 342 R HA 0.064 4.405 4.340 0.002 0.000 0.271 342 R C 0.092 176.633 176.300 0.402 0.000 1.043 342 R CA 0.265 56.539 56.100 0.289 0.000 1.083 342 R CB 0.498 30.959 30.300 0.268 0.000 0.974 342 R HN 0.231 nan 8.270 nan 0.000 0.436 343 Q N 2.290 122.300 119.800 0.349 0.000 2.342 343 Q HA 0.340 4.681 4.340 0.002 0.000 0.267 343 Q C -0.452 175.724 176.000 0.293 0.000 1.038 343 Q CA -0.706 55.290 55.803 0.320 0.000 0.832 343 Q CB 2.141 31.014 28.738 0.225 0.000 1.323 343 Q HN 0.452 nan 8.270 nan 0.000 0.448 344 L N 1.671 123.072 121.223 0.298 0.000 2.417 344 L HA 0.264 4.605 4.340 0.002 0.000 0.268 344 L C 1.131 178.155 176.870 0.256 0.000 1.158 344 L CA -0.376 54.571 54.840 0.179 0.000 0.819 344 L CB 0.540 42.658 42.059 0.099 0.000 1.112 344 L HN 0.703 nan 8.230 nan 0.000 0.458 345 T N -2.650 111.986 114.554 0.136 0.000 2.766 345 T HA 0.050 4.401 4.350 0.002 0.000 0.295 345 T C 0.784 175.556 174.700 0.119 0.000 1.024 345 T CA -0.776 61.413 62.100 0.149 0.000 1.018 345 T CB 0.951 69.866 68.868 0.079 0.000 1.002 345 T HN 0.511 nan 8.240 nan 0.000 0.532 346 D N 1.092 121.593 120.400 0.168 0.000 2.116 346 D HA -0.124 4.517 4.640 0.002 0.000 0.193 346 D C 2.361 178.640 176.300 -0.036 0.000 0.998 346 D CA 1.863 55.916 54.000 0.088 0.000 0.836 346 D CB -0.858 40.027 40.800 0.141 0.000 0.951 346 D HN 0.758 nan 8.370 nan 0.000 0.449 347 A N 0.703 123.523 122.820 0.000 0.000 1.902 347 A HA -0.237 4.084 4.320 0.002 0.000 0.217 347 A C 2.157 179.721 177.584 -0.033 0.000 1.181 347 A CA 1.561 53.589 52.037 -0.014 0.000 0.623 347 A CB -0.635 18.366 19.000 0.000 0.000 0.818 347 A HN 0.234 nan 8.150 nan 0.000 0.443 348 Q N -0.792 118.990 119.800 -0.030 0.000 2.119 348 Q HA -0.065 4.276 4.340 0.002 0.000 0.201 348 Q C 2.393 178.418 176.000 0.042 0.000 0.972 348 Q CA 1.238 57.037 55.803 -0.007 0.000 0.847 348 Q CB -0.372 28.355 28.738 -0.019 0.000 0.903 348 Q HN 0.689 nan 8.270 nan 0.000 0.433 349 A N 1.040 123.773 122.820 -0.145 0.000 1.972 349 A HA -0.119 4.202 4.320 0.002 0.000 0.219 349 A C 2.224 179.769 177.584 -0.065 0.000 1.169 349 A CA 1.483 53.350 52.037 -0.282 0.000 0.635 349 A CB -0.652 17.612 19.000 -1.226 0.000 0.810 349 A HN 0.395 nan 8.150 nan 0.000 0.446 350 A N -0.479 122.296 122.820 -0.076 0.000 2.172 350 A HA -0.053 4.268 4.320 0.002 0.000 0.216 350 A C 1.619 179.186 177.584 -0.029 0.000 1.154 350 A CA 1.291 53.306 52.037 -0.037 0.000 0.701 350 A CB -0.255 18.724 19.000 -0.036 0.000 0.789 350 A HN 0.448 nan 8.150 nan 0.000 0.465 351 E N -1.251 118.925 120.200 -0.040 0.000 2.481 351 E HA -0.029 4.322 4.350 0.002 0.000 0.195 351 E C -0.274 176.155 176.600 -0.284 0.000 1.047 351 E CA 0.515 56.820 56.400 -0.160 0.000 0.867 351 E CB -0.156 29.389 29.700 -0.258 0.000 0.858 351 E HN 0.847 nan 8.360 nan 0.000 0.513 352 Y N 0.780 121.088 120.300 0.013 0.000 2.720 352 Y HA 0.083 4.634 4.550 0.001 0.000 0.277 352 Y C 0.858 176.713 175.900 -0.076 0.000 1.144 352 Y CA -0.531 57.556 58.100 -0.021 0.000 1.221 352 Y CB 0.122 38.611 38.460 0.049 0.000 1.163 352 Y HN -0.160 nan 8.280 nan 0.000 0.537 353 T N -3.387 111.156 114.554 -0.017 0.000 2.860 353 T HA -0.021 4.330 4.350 0.002 0.000 0.299 353 T C 1.336 175.961 174.700 -0.125 0.000 1.045 353 T CA -0.433 61.639 62.100 -0.046 0.000 1.071 353 T CB 1.380 70.212 68.868 -0.060 0.000 0.985 353 T HN 0.481 nan 8.240 nan 0.000 0.537 354 Q N 0.683 120.402 119.800 -0.135 0.000 2.112 354 Q HA -0.186 4.155 4.340 0.002 0.000 0.206 354 Q C 2.403 178.242 176.000 -0.269 0.000 0.987 354 Q CA 2.014 57.671 55.803 -0.244 0.000 0.858 354 Q CB -0.533 28.012 28.738 -0.322 0.000 0.905 354 Q HN 0.857 nan 8.270 nan 0.000 0.420 355 S N -0.170 115.405 115.700 -0.209 0.000 2.359 355 S HA -0.176 4.295 4.470 0.002 0.000 0.224 355 S C 1.776 176.278 174.600 -0.162 0.000 1.035 355 S CA 1.535 59.629 58.200 -0.177 0.000 1.018 355 S CB -0.063 63.060 63.200 -0.127 0.000 0.876 355 S HN 0.359 nan 8.310 nan 0.000 0.448 356 K N 0.200 120.492 120.400 -0.179 0.000 2.062 356 K HA 0.019 4.340 4.320 0.002 0.000 0.205 356 K C 2.121 178.503 176.600 -0.364 0.000 1.051 356 K CA 1.324 57.501 56.287 -0.183 0.000 0.941 356 K CB -0.408 32.002 32.500 -0.150 0.000 0.719 356 K HN 0.297 nan 8.250 nan 0.000 0.440 357 V N 1.787 121.360 119.914 -0.568 0.000 2.358 357 V HA -0.167 3.954 4.120 0.002 0.000 0.246 357 V C 2.041 177.967 176.094 -0.279 0.000 1.047 357 V CA 1.465 63.301 62.300 -0.774 0.000 1.035 357 V CB -0.290 31.208 31.823 -0.541 0.000 0.658 357 V HN 0.254 nan 8.190 nan 0.000 0.452 358 L N -0.758 120.354 121.223 -0.186 0.000 2.585 358 L HA 0.391 4.732 4.340 0.002 0.000 0.226 358 L C 1.657 178.546 176.870 0.032 0.000 1.113 358 L CA 0.586 55.408 54.840 -0.030 0.000 0.876 358 L CB -0.585 41.382 42.059 -0.152 0.000 1.072 358 L HN 0.514 nan 8.230 nan 0.000 0.468 359 G N 2.329 111.113 108.800 -0.027 0.000 2.591 359 G HA2 -0.443 3.518 3.960 0.002 0.000 0.298 359 G HA3 -0.443 3.518 3.960 0.002 0.000 0.298 359 G C 0.459 175.363 174.900 0.007 0.000 1.195 359 G CA 0.577 45.681 45.100 0.007 0.000 0.989 359 G HN 0.531 nan 8.290 nan 0.000 0.551 360 D N -0.194 120.233 120.400 0.045 0.000 2.336 360 D HA 0.164 4.805 4.640 0.002 0.000 0.229 360 D C 0.587 176.949 176.300 0.103 0.000 1.061 360 D CA 0.524 54.550 54.000 0.043 0.000 0.875 360 D CB -0.146 40.675 40.800 0.036 0.000 0.904 360 D HN 0.476 nan 8.370 nan 0.000 0.525 361 W N 1.697 122.937 121.300 -0.101 0.000 2.349 361 W HA 0.491 5.152 4.660 0.002 0.000 0.309 361 W C -0.943 175.470 176.519 -0.177 0.000 1.083 361 W CA -1.042 56.230 57.345 -0.120 0.000 1.224 361 W CB 1.171 30.565 29.460 -0.109 0.000 1.256 361 W HN -0.319 nan 8.180 nan 0.000 0.461 362 T N 9.156 123.440 114.554 -0.450 0.000 2.801 362 T HA 0.268 4.619 4.350 0.002 0.000 0.306 362 T C -2.452 171.688 174.700 -0.933 0.000 1.020 362 T CA -1.266 60.434 62.100 -0.668 0.000 0.948 362 T CB 0.820 69.487 68.868 -0.335 0.000 0.962 362 T HN 0.134 nan 8.240 nan 0.000 0.465 363 P HA 0.179 nan 4.420 nan 0.000 0.263 363 P C -0.161 176.760 177.300 -0.633 0.000 1.195 363 P CA -0.017 62.318 63.100 -1.276 0.000 0.762 363 P CB 0.241 30.832 31.700 -1.848 0.000 0.799 364 T N 1.029 115.501 114.554 -0.137 0.000 2.909 364 T HA 0.652 5.003 4.350 0.002 0.000 0.299 364 T C -0.482 174.353 174.700 0.225 0.000 1.073 364 T CA -0.954 61.184 62.100 0.064 0.000 0.999 364 T CB 0.819 69.682 68.868 -0.008 0.000 1.098 364 T HN 0.036 nan 8.240 nan 0.000 0.477 365 L N 2.113 123.432 121.223 0.160 0.000 2.360 365 L HA 0.563 4.904 4.340 0.002 0.000 0.271 365 L C -1.599 175.198 176.870 -0.122 0.000 1.057 365 L CA -2.110 52.730 54.840 0.000 0.000 0.803 365 L CB 0.429 42.467 42.059 -0.035 0.000 1.207 365 L HN 0.590 nan 8.230 nan 0.000 0.445 366 P HA 0.000 nan 4.420 nan 0.000 0.216 366 P CA 0.000 62.933 63.100 -0.278 0.000 0.800 366 P CB 0.000 31.481 31.700 -0.365 0.000 0.726