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 2dhf_1_A DATA FIRST_RESID 4 DATA SEQUENCE LNCIVAVSQN MGIGKNGDLP WPPLRNEFRY FQRMTTTSSV EGKQNLVIMG DATA SEQUENCE KKTWFSIPEK NRPLKGRINL VLSRELKEPP QGAHFLSRSL DDALKLTEQP DATA SEQUENCE ELANKVDMVW IVGGSSVYKE AMNHPGHLKL FVTRIMQDFE SDTFFPEIDL DATA SEQUENCE EKYKLLPEYP GVLSDVQEEK GIKYKFEVYE KN 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.737 176.870 -0.221 0.000 1.165 4 L CA 0.000 54.725 54.840 -0.191 0.000 0.813 4 L CB 0.000 41.971 42.059 -0.147 0.000 0.961 5 N N 1.791 120.255 118.700 -0.393 0.000 2.430 5 N HA 0.701 5.443 4.740 0.003 0.000 0.292 5 N C -0.883 174.565 175.510 -0.103 0.000 1.051 5 N CA -0.171 52.623 53.050 -0.427 0.000 0.917 5 N CB 2.154 39.842 38.487 -1.331 0.000 1.164 5 N HN 0.781 nan 8.380 nan 0.000 0.484 6 C N 2.079 121.473 119.300 0.157 0.000 2.355 6 C HA 0.584 5.046 4.460 0.003 0.000 0.332 6 C C 0.551 175.793 174.990 0.421 0.000 1.255 6 C CA -0.770 58.454 59.018 0.343 0.000 1.792 6 C CB -0.068 27.874 27.740 0.337 0.000 2.300 6 C HN 0.625 nan 8.230 nan 0.000 0.515 7 I N 3.642 124.509 120.570 0.494 0.000 2.447 7 I HA 0.719 4.891 4.170 0.003 0.000 0.287 7 I C -0.959 175.363 176.117 0.341 0.000 1.023 7 I CA -0.030 61.528 61.300 0.431 0.000 1.083 7 I CB 1.039 39.268 38.000 0.381 0.000 1.245 7 I HN 0.490 nan 8.210 nan 0.000 0.434 8 V N 6.495 126.467 119.914 0.096 0.000 3.147 8 V HA 0.893 5.015 4.120 0.003 0.000 0.306 8 V C -1.285 174.776 176.094 -0.056 0.000 1.209 8 V CA -0.326 61.919 62.300 -0.092 0.000 1.023 8 V CB 2.306 33.671 31.823 -0.762 0.000 1.059 8 V HN 0.764 nan 8.190 nan 0.000 0.435 9 A N 3.736 126.544 122.820 -0.019 0.000 2.343 9 A HA 0.883 5.205 4.320 0.003 0.000 0.308 9 A C -0.950 176.649 177.584 0.026 0.000 1.092 9 A CA -0.179 51.829 52.037 -0.048 0.000 0.751 9 A CB 1.495 20.489 19.000 -0.009 0.000 1.203 9 A HN 1.812 nan 8.150 nan 0.000 0.452 10 V N 0.673 120.518 119.914 -0.115 0.000 2.876 10 V HA 0.893 5.015 4.120 0.003 0.000 0.312 10 V C 0.135 176.207 176.094 -0.037 0.000 1.085 10 V CA -0.351 61.975 62.300 0.044 0.000 0.945 10 V CB 1.289 33.125 31.823 0.022 0.000 1.017 10 V HN 1.170 nan 8.190 nan 0.000 0.428 11 S N 1.596 117.420 115.700 0.207 0.000 2.669 11 S HA 0.315 4.787 4.470 0.003 0.000 0.270 11 S C 0.924 175.625 174.600 0.168 0.000 1.225 11 S CA 0.167 58.495 58.200 0.214 0.000 0.991 11 S CB 1.308 64.822 63.200 0.525 0.000 0.987 11 S HN 0.946 nan 8.310 nan 0.000 0.552 12 Q N 1.238 121.119 119.800 0.135 0.000 2.217 12 Q HA -0.243 4.098 4.340 0.003 0.000 0.209 12 Q C 1.608 177.673 176.000 0.108 0.000 0.988 12 Q CA 2.092 57.947 55.803 0.087 0.000 0.878 12 Q CB -0.311 28.456 28.738 0.048 0.000 0.909 12 Q HN 0.866 nan 8.270 nan 0.000 0.424 13 N N -1.195 117.602 118.700 0.161 0.000 2.398 13 N HA -0.076 4.666 4.740 0.003 0.000 0.188 13 N C 0.090 175.752 175.510 0.252 0.000 1.122 13 N CA 0.714 53.872 53.050 0.181 0.000 0.866 13 N CB 0.379 38.977 38.487 0.186 0.000 0.970 13 N HN 0.214 nan 8.380 nan 0.000 0.462 14 M N -1.740 118.021 119.600 0.269 0.000 2.976 14 M HA -0.107 4.375 4.480 0.003 0.000 0.206 14 M C 0.459 177.030 176.300 0.452 0.000 0.591 14 M CA 0.661 56.156 55.300 0.325 0.000 0.777 14 M CB -2.393 30.381 32.600 0.289 0.000 2.782 14 M HN 0.324 nan 8.290 nan 0.000 0.331 15 G N 1.103 110.166 108.800 0.439 0.000 2.467 15 G HA2 0.550 4.511 3.960 0.003 0.000 0.257 15 G HA3 0.550 4.511 3.960 0.003 0.000 0.257 15 G C 1.028 176.065 174.900 0.227 0.000 1.227 15 G CA -0.033 45.224 45.100 0.262 0.000 0.835 15 G HN 0.710 nan 8.290 nan 0.000 0.556 16 I N -0.647 119.954 120.570 0.053 0.000 4.403 16 I HA 0.527 4.699 4.170 0.003 0.000 0.331 16 I C 0.673 176.677 176.117 -0.188 0.000 1.327 16 I CA -0.220 61.110 61.300 0.050 0.000 1.175 16 I CB 0.905 39.004 38.000 0.165 0.000 1.165 16 I HN 0.563 nan 8.210 nan 0.000 0.413 17 G N 1.436 110.096 108.800 -0.233 0.000 2.704 17 G HA2 0.612 4.574 3.960 0.003 0.000 0.293 17 G HA3 0.612 4.574 3.960 0.003 0.000 0.293 17 G C -1.901 172.844 174.900 -0.258 0.000 1.421 17 G CA -0.722 44.215 45.100 -0.272 0.000 0.870 17 G HN 0.138 nan 8.290 nan 0.000 0.492 18 K N -0.006 120.257 120.400 -0.228 0.000 2.656 18 K HA 0.420 4.741 4.320 0.003 0.000 0.253 18 K C 0.261 176.783 176.600 -0.129 0.000 1.002 18 K CA -0.446 55.743 56.287 -0.163 0.000 0.880 18 K CB 0.291 32.711 32.500 -0.133 0.000 1.232 18 K HN 0.633 nan 8.250 nan 0.000 0.456 19 N N 2.955 121.599 118.700 -0.094 0.000 2.778 19 N HA -0.229 4.513 4.740 0.003 0.000 0.249 19 N C 0.346 175.816 175.510 -0.067 0.000 1.069 19 N CA 1.306 54.316 53.050 -0.068 0.000 0.831 19 N CB -0.683 37.769 38.487 -0.059 0.000 1.142 19 N HN 1.038 nan 8.380 nan 0.000 0.573 20 G N -1.391 107.360 108.800 -0.082 0.000 2.131 20 G HA2 -0.204 3.758 3.960 0.003 0.000 0.223 20 G HA3 -0.204 3.758 3.960 0.003 0.000 0.223 20 G C -0.725 174.116 174.900 -0.098 0.000 0.990 20 G CA 0.241 45.301 45.100 -0.067 0.000 0.671 20 G HN 0.452 nan 8.290 nan 0.000 0.521 21 D N -0.749 119.560 120.400 -0.151 0.000 2.552 21 D HA 0.516 5.157 4.640 0.003 0.000 0.239 21 D C 0.724 176.813 176.300 -0.352 0.000 1.139 21 D CA -0.698 53.180 54.000 -0.203 0.000 0.914 21 D CB 1.013 41.711 40.800 -0.171 0.000 1.461 21 D HN 0.124 nan 8.370 nan 0.000 0.462 22 L N 1.971 122.912 121.223 -0.471 0.000 2.490 22 L HA 0.094 4.435 4.340 0.003 0.000 0.274 22 L C -1.207 175.113 176.870 -0.916 0.000 1.201 22 L CA -0.918 53.342 54.840 -0.966 0.000 0.869 22 L CB 0.284 41.807 42.059 -0.894 0.000 1.123 22 L HN 0.196 nan 8.230 nan 0.000 0.484 23 P HA -0.048 nan 4.420 nan 0.000 0.236 23 P C -0.750 176.234 177.300 -0.525 0.000 1.177 23 P CA 0.534 63.313 63.100 -0.534 0.000 0.773 23 P CB 0.080 31.616 31.700 -0.274 0.000 0.878 24 W N 0.030 120.977 121.300 -0.588 0.000 2.655 24 W HA 0.693 5.354 4.660 0.003 0.000 0.358 24 W C -2.587 173.713 176.519 -0.365 0.000 1.100 24 W CA -3.090 53.749 57.345 -0.844 0.000 1.195 24 W CB -1.101 27.663 29.460 -1.161 0.000 1.403 24 W HN -0.335 nan 8.180 nan 0.000 0.589 25 P HA 0.217 nan 4.420 nan 0.000 0.274 25 P C -2.348 175.022 177.300 0.116 0.000 1.237 25 P CA -1.417 61.712 63.100 0.048 0.000 0.793 25 P CB 0.006 31.754 31.700 0.080 0.000 0.977 26 P HA 0.048 nan 4.420 nan 0.000 0.260 26 P C -0.643 176.744 177.300 0.145 0.000 1.185 26 P CA 0.828 64.039 63.100 0.185 0.000 0.763 26 P CB -0.044 31.754 31.700 0.163 0.000 0.776 27 L N 4.581 125.855 121.223 0.085 0.000 2.277 27 L HA 0.390 4.732 4.340 0.003 0.000 0.284 27 L C 1.930 178.875 176.870 0.125 0.000 1.028 27 L CA -0.585 54.253 54.840 -0.002 0.000 0.835 27 L CB 1.162 43.060 42.059 -0.268 0.000 1.215 27 L HN 0.328 nan 8.230 nan 0.000 0.425 28 R N 2.175 122.790 120.500 0.192 0.000 2.148 28 R HA -0.086 4.256 4.340 0.003 0.000 0.227 28 R C 0.515 176.958 176.300 0.239 0.000 1.103 28 R CA 1.364 57.614 56.100 0.249 0.000 0.983 28 R CB -0.045 30.355 30.300 0.166 0.000 0.874 28 R HN 0.557 nan 8.270 nan 0.000 0.451 29 N N 0.997 119.818 118.700 0.201 0.000 2.376 29 N HA -0.082 4.660 4.740 0.003 0.000 0.177 29 N C 1.495 177.172 175.510 0.278 0.000 1.024 29 N CA 0.700 53.894 53.050 0.241 0.000 0.893 29 N CB -0.125 38.517 38.487 0.259 0.000 0.980 29 N HN 0.302 nan 8.380 nan 0.000 0.439 30 E N 0.142 120.421 120.200 0.131 0.000 2.107 30 E HA 0.006 4.358 4.350 0.003 0.000 0.191 30 E C 1.503 178.163 176.600 0.101 0.000 0.982 30 E CA 0.472 56.878 56.400 0.010 0.000 0.809 30 E CB -0.117 29.289 29.700 -0.489 0.000 0.756 30 E HN 0.319 nan 8.360 nan 0.000 0.459 31 F N 0.799 120.821 119.950 0.122 0.000 2.146 31 F HA -0.125 4.403 4.527 0.003 0.000 0.298 31 F C 2.804 178.712 175.800 0.180 0.000 1.096 31 F CA 0.907 58.977 58.000 0.116 0.000 1.275 31 F CB 0.032 39.060 39.000 0.046 0.000 1.008 31 F HN -0.031 nan 8.300 nan 0.000 0.480 32 R N -0.082 120.648 120.500 0.384 0.000 2.073 32 R HA -0.252 4.090 4.340 0.003 0.000 0.234 32 R C 2.246 178.672 176.300 0.209 0.000 1.134 32 R CA 2.017 58.264 56.100 0.245 0.000 0.952 32 R CB -1.155 29.262 30.300 0.196 0.000 0.850 32 R HN 0.400 nan 8.270 nan 0.000 0.433 33 Y N 0.494 120.854 120.300 0.101 0.000 2.145 33 Y HA -0.279 4.273 4.550 0.003 0.000 0.286 33 Y C 2.094 177.965 175.900 -0.049 0.000 1.145 33 Y CA 2.199 60.282 58.100 -0.029 0.000 1.148 33 Y CB -0.804 37.588 38.460 -0.114 0.000 0.981 33 Y HN 0.145 nan 8.280 nan 0.000 0.507 34 F N 1.401 121.388 119.950 0.061 0.000 2.202 34 F HA -0.249 4.280 4.527 0.003 0.000 0.301 34 F C 2.521 178.168 175.800 -0.255 0.000 1.082 34 F CA 2.098 60.030 58.000 -0.114 0.000 1.313 34 F CB -0.570 38.463 39.000 0.056 0.000 1.024 34 F HN 0.296 nan 8.300 nan 0.000 0.495 35 Q N 0.581 120.422 119.800 0.068 0.000 2.230 35 Q HA -0.176 4.165 4.340 0.003 0.000 0.202 35 Q C 2.438 178.273 176.000 -0.274 0.000 0.963 35 Q CA 0.989 56.755 55.803 -0.062 0.000 0.866 35 Q CB -0.317 28.493 28.738 0.120 0.000 0.931 35 Q HN 0.529 nan 8.270 nan 0.000 0.452 36 R N -0.396 119.928 120.500 -0.292 0.000 2.062 36 R HA -0.054 4.288 4.340 0.003 0.000 0.226 36 R C 2.197 178.203 176.300 -0.490 0.000 1.125 36 R CA 1.110 57.024 56.100 -0.310 0.000 0.966 36 R CB -0.016 30.148 30.300 -0.226 0.000 0.861 36 R HN 0.284 nan 8.270 nan 0.000 0.433 37 M N 0.785 119.927 119.600 -0.762 0.000 2.065 37 M HA -0.124 4.358 4.480 0.003 0.000 0.259 37 M C 2.407 177.974 176.300 -1.220 0.000 1.071 37 M CA 2.431 57.164 55.300 -0.946 0.000 1.109 37 M CB -1.717 30.135 32.600 -1.247 0.000 1.313 37 M HN 0.244 nan 8.290 nan 0.000 0.408 38 T N -2.698 110.891 114.554 -1.609 0.000 3.007 38 T HA -0.042 4.310 4.350 0.003 0.000 0.270 38 T C 1.556 175.739 174.700 -0.861 0.000 1.107 38 T CA 1.618 62.624 62.100 -1.824 0.000 1.118 38 T CB -0.684 67.203 68.868 -1.636 0.000 0.889 38 T HN 0.376 nan 8.240 nan 0.000 0.506 39 T N 1.346 115.558 114.554 -0.570 0.000 2.904 39 T HA 0.075 4.427 4.350 0.003 0.000 0.243 39 T C 0.964 175.555 174.700 -0.182 0.000 1.024 39 T CA 0.473 62.397 62.100 -0.294 0.000 1.158 39 T CB -0.791 67.951 68.868 -0.211 0.000 0.867 39 T HN 0.349 nan 8.240 nan 0.000 0.429 40 T N 4.021 118.466 114.554 -0.182 0.000 2.709 40 T HA 0.171 4.522 4.350 0.003 0.000 0.269 40 T C 0.293 174.985 174.700 -0.014 0.000 1.008 40 T CA 0.031 62.079 62.100 -0.086 0.000 1.194 40 T CB -0.111 68.708 68.868 -0.082 0.000 0.986 40 T HN 0.467 nan 8.240 nan 0.000 0.508 41 S N 2.326 118.028 115.700 0.003 0.000 2.475 41 S HA 0.414 4.885 4.470 0.003 0.000 0.298 41 S C 1.346 175.967 174.600 0.035 0.000 1.119 41 S CA -0.444 57.777 58.200 0.035 0.000 1.085 41 S CB 1.682 64.894 63.200 0.021 0.000 1.028 41 S HN 0.595 nan 8.310 nan 0.000 0.489 42 S N 2.922 118.650 115.700 0.047 0.000 2.414 42 S HA 0.088 4.559 4.470 0.003 0.000 0.227 42 S C 0.693 175.310 174.600 0.028 0.000 1.022 42 S CA 0.159 58.384 58.200 0.042 0.000 0.958 42 S CB -0.588 62.644 63.200 0.053 0.000 0.797 42 S HN 0.629 nan 8.310 nan 0.000 0.493 43 V N 3.465 123.395 119.914 0.025 0.000 2.686 43 V HA 0.238 4.359 4.120 0.003 0.000 0.295 43 V C 0.053 176.155 176.094 0.015 0.000 1.057 43 V CA -1.049 61.262 62.300 0.018 0.000 1.012 43 V CB 1.114 32.948 31.823 0.017 0.000 1.006 43 V HN 0.457 nan 8.190 nan 0.000 0.477 44 E N 2.665 122.872 120.200 0.012 0.000 2.324 44 E HA 0.461 4.813 4.350 0.003 0.000 0.271 44 E C 1.083 177.689 176.600 0.010 0.000 1.028 44 E CA 0.269 56.675 56.400 0.010 0.000 0.890 44 E CB 0.406 30.112 29.700 0.009 0.000 1.004 44 E HN 1.028 nan 8.360 nan 0.000 0.431 45 G N 2.855 111.660 108.800 0.010 0.000 2.168 45 G HA2 -0.308 3.653 3.960 0.003 0.000 0.263 45 G HA3 -0.308 3.653 3.960 0.003 0.000 0.263 45 G C 0.089 174.997 174.900 0.013 0.000 0.977 45 G CA 0.221 45.328 45.100 0.011 0.000 0.659 45 G HN 0.430 nan 8.290 nan 0.000 0.533 46 K N -0.166 120.242 120.400 0.012 0.000 2.123 46 K HA 0.590 4.911 4.320 0.003 0.000 0.248 46 K C 0.102 176.710 176.600 0.013 0.000 0.969 46 K CA -0.520 55.775 56.287 0.014 0.000 0.882 46 K CB 1.536 34.045 32.500 0.014 0.000 1.080 46 K HN 0.312 nan 8.250 nan 0.000 0.441 47 Q N 0.949 120.757 119.800 0.013 0.000 2.387 47 Q HA 0.290 4.632 4.340 0.003 0.000 0.273 47 Q C -0.921 175.089 176.000 0.017 0.000 1.089 47 Q CA -0.874 54.934 55.803 0.008 0.000 0.824 47 Q CB 1.746 30.484 28.738 0.001 0.000 1.367 47 Q HN 0.422 nan 8.270 nan 0.000 0.443 48 N N 1.411 120.125 118.700 0.024 0.000 2.509 48 N HA 0.349 5.090 4.740 0.003 0.000 0.287 48 N C -1.215 174.325 175.510 0.051 0.000 1.121 48 N CA -0.357 52.740 53.050 0.078 0.000 0.977 48 N CB 1.002 39.598 38.487 0.182 0.000 1.167 48 N HN 0.411 nan 8.380 nan 0.000 0.476 49 L N 1.616 122.884 121.223 0.074 0.000 2.296 49 L HA 0.451 4.793 4.340 0.003 0.000 0.286 49 L C -0.508 176.427 176.870 0.109 0.000 1.023 49 L CA -0.810 54.053 54.840 0.038 0.000 0.812 49 L CB 1.240 43.286 42.059 -0.022 0.000 1.223 49 L HN 0.365 nan 8.230 nan 0.000 0.421 50 V N 3.396 123.363 119.914 0.089 0.000 2.532 50 V HA 0.658 4.780 4.120 0.003 0.000 0.295 50 V C -0.169 175.984 176.094 0.097 0.000 1.041 50 V CA -0.514 61.864 62.300 0.130 0.000 0.926 50 V CB 1.508 33.401 31.823 0.117 0.000 0.992 50 V HN 0.688 nan 8.190 nan 0.000 0.457 51 I N 5.397 126.024 120.570 0.095 0.000 2.689 51 I HA 0.765 4.937 4.170 0.003 0.000 0.299 51 I C -0.255 175.895 176.117 0.054 0.000 1.059 51 I CA -0.688 60.641 61.300 0.048 0.000 1.055 51 I CB 2.156 40.162 38.000 0.010 0.000 1.243 51 I HN 0.965 nan 8.210 nan 0.000 0.425 52 M N 2.773 122.390 119.600 0.028 0.000 2.694 52 M HA 0.621 5.103 4.480 0.003 0.000 0.276 52 M C -0.921 175.375 176.300 -0.007 0.000 1.167 52 M CA -0.707 54.603 55.300 0.016 0.000 0.849 52 M CB 1.670 34.327 32.600 0.096 0.000 1.705 52 M HN 0.510 nan 8.290 nan 0.000 0.504 53 G N 0.826 109.614 108.800 -0.019 0.000 2.580 53 G HA2 0.284 4.245 3.960 0.003 0.000 0.278 53 G HA3 0.284 4.245 3.960 0.003 0.000 0.278 53 G C 0.213 175.118 174.900 0.008 0.000 1.212 53 G CA -0.458 44.633 45.100 -0.014 0.000 0.939 53 G HN 0.983 nan 8.290 nan 0.000 0.513 54 K N -0.143 120.260 120.400 0.005 0.000 2.059 54 K HA -0.164 4.158 4.320 0.003 0.000 0.212 54 K C 2.353 179.018 176.600 0.108 0.000 1.050 54 K CA 1.549 57.848 56.287 0.019 0.000 0.927 54 K CB -0.107 32.449 32.500 0.094 0.000 0.714 54 K HN 0.392 nan 8.250 nan 0.000 0.447 55 K N -0.382 120.099 120.400 0.136 0.000 2.097 55 K HA -0.073 4.248 4.320 0.003 0.000 0.206 55 K C 1.996 178.667 176.600 0.118 0.000 1.049 55 K CA 1.576 57.959 56.287 0.159 0.000 0.933 55 K CB -0.416 32.140 32.500 0.095 0.000 0.717 55 K HN 0.218 nan 8.250 nan 0.000 0.442 56 T N 0.681 115.281 114.554 0.076 0.000 3.055 56 T HA -0.084 4.268 4.350 0.003 0.000 0.265 56 T C 1.251 175.994 174.700 0.072 0.000 1.111 56 T CA 0.307 62.439 62.100 0.053 0.000 1.118 56 T CB -0.099 68.789 68.868 0.033 0.000 0.909 56 T HN 0.429 nan 8.240 nan 0.000 0.501 57 W N 1.047 122.267 121.300 -0.133 0.000 2.441 57 W HA -0.043 4.619 4.660 0.002 0.000 0.302 57 W C 0.962 177.362 176.519 -0.198 0.000 1.191 57 W CA 0.325 57.535 57.345 -0.225 0.000 1.327 57 W CB -0.393 28.821 29.460 -0.410 0.000 1.128 57 W HN 0.204 nan 8.180 nan 0.000 0.522 58 F N 2.072 122.062 119.950 0.066 0.000 2.365 58 F HA -0.163 4.366 4.527 0.003 0.000 0.300 58 F C 2.883 178.605 175.800 -0.130 0.000 1.090 58 F CA 1.706 59.669 58.000 -0.062 0.000 1.408 58 F CB -1.215 37.820 39.000 0.057 0.000 1.060 58 F HN -0.106 nan 8.300 nan 0.000 0.534 59 S N -0.317 115.408 115.700 0.041 0.000 2.603 59 S HA 0.068 4.539 4.470 0.003 0.000 0.220 59 S C 0.681 175.218 174.600 -0.104 0.000 0.967 59 S CA -0.058 58.125 58.200 -0.029 0.000 0.920 59 S CB -0.792 62.392 63.200 -0.026 0.000 0.773 59 S HN 0.050 nan 8.310 nan 0.000 0.529 60 I N 2.476 122.933 120.570 -0.188 0.000 2.472 60 I HA 0.367 4.539 4.170 0.003 0.000 0.290 60 I C -2.592 173.389 176.117 -0.227 0.000 1.016 60 I CA -2.658 58.502 61.300 -0.233 0.000 1.348 60 I CB 0.105 37.888 38.000 -0.361 0.000 1.417 60 I HN -0.065 nan 8.210 nan 0.000 0.521 61 P HA -0.048 nan 4.420 nan 0.000 0.258 61 P C 0.902 178.089 177.300 -0.187 0.000 1.187 61 P CA 0.330 63.327 63.100 -0.173 0.000 0.767 61 P CB 0.326 31.914 31.700 -0.187 0.000 0.770 62 E N 4.774 124.882 120.200 -0.153 0.000 2.279 62 E HA -0.313 4.039 4.350 0.003 0.000 0.205 62 E C 1.062 177.580 176.600 -0.137 0.000 1.028 62 E CA 1.846 58.161 56.400 -0.143 0.000 0.830 62 E CB -0.047 29.609 29.700 -0.074 0.000 0.736 62 E HN 0.282 nan 8.360 nan 0.000 0.478 63 K N 0.486 120.813 120.400 -0.121 0.000 2.504 63 K HA 0.033 4.354 4.320 0.003 0.000 0.199 63 K C 0.055 176.589 176.600 -0.111 0.000 1.028 63 K CA 0.696 56.923 56.287 -0.099 0.000 1.164 63 K CB -0.504 31.950 32.500 -0.076 0.000 0.877 63 K HN 0.412 nan 8.250 nan 0.000 0.508 64 N N -0.166 118.445 118.700 -0.149 0.000 2.167 64 N HA 0.091 4.833 4.740 0.003 0.000 0.234 64 N C -0.590 174.827 175.510 -0.156 0.000 1.312 64 N CA -0.670 52.300 53.050 -0.133 0.000 0.861 64 N CB 0.632 39.038 38.487 -0.134 0.000 1.217 64 N HN -0.059 nan 8.380 nan 0.000 0.504 65 R N 2.827 123.188 120.500 -0.231 0.000 2.221 65 R HA 0.326 4.668 4.340 0.003 0.000 0.327 65 R C -2.409 173.838 176.300 -0.088 0.000 1.033 65 R CA -1.220 54.646 56.100 -0.390 0.000 0.887 65 R CB 1.099 31.017 30.300 -0.636 0.000 1.057 65 R HN 0.096 nan 8.270 nan 0.000 0.455 66 P HA 0.128 nan 4.420 nan 0.000 0.282 66 P C -0.192 177.172 177.300 0.106 0.000 1.259 66 P CA -0.493 62.745 63.100 0.229 0.000 0.826 66 P CB 0.983 32.965 31.700 0.470 0.000 1.064 67 L N 1.080 122.374 121.223 0.117 0.000 2.554 67 L HA -0.019 4.323 4.340 0.003 0.000 0.293 67 L C 0.998 177.902 176.870 0.057 0.000 1.252 67 L CA 0.515 55.393 54.840 0.063 0.000 0.862 67 L CB -0.366 41.750 42.059 0.095 0.000 1.113 67 L HN 0.317 nan 8.230 nan 0.000 0.510 68 K N 1.004 121.416 120.400 0.020 0.000 2.156 68 K HA 0.440 4.762 4.320 0.003 0.000 0.271 68 K C 0.610 177.204 176.600 -0.009 0.000 0.995 68 K CA 0.328 56.625 56.287 0.016 0.000 0.890 68 K CB 1.293 33.799 32.500 0.009 0.000 1.073 68 K HN 0.726 nan 8.250 nan 0.000 0.454 69 G N 1.904 110.705 108.800 0.002 0.000 2.143 69 G HA2 -0.314 3.647 3.960 0.003 0.000 0.248 69 G HA3 -0.314 3.647 3.960 0.003 0.000 0.248 69 G C -0.241 174.636 174.900 -0.039 0.000 0.991 69 G CA 0.131 45.222 45.100 -0.015 0.000 0.689 69 G HN 0.464 nan 8.290 nan 0.000 0.522 70 R N -1.222 119.249 120.500 -0.048 0.000 2.795 70 R HA 0.692 5.034 4.340 0.003 0.000 0.275 70 R C -0.533 175.654 176.300 -0.188 0.000 0.981 70 R CA -1.091 54.960 56.100 -0.081 0.000 0.917 70 R CB 1.095 31.355 30.300 -0.067 0.000 1.202 70 R HN 0.065 nan 8.270 nan 0.000 0.469 71 I N 1.862 122.314 120.570 -0.197 0.000 2.325 71 I HA 0.216 4.388 4.170 0.003 0.000 0.291 71 I C -0.163 175.856 176.117 -0.163 0.000 1.019 71 I CA -0.773 60.296 61.300 -0.385 0.000 1.302 71 I CB 0.652 38.587 38.000 -0.109 0.000 1.401 71 I HN 0.387 nan 8.210 nan 0.000 0.485 72 N N 7.123 125.727 118.700 -0.160 0.000 2.437 72 N HA 0.426 5.168 4.740 0.003 0.000 0.259 72 N C -0.861 174.744 175.510 0.158 0.000 0.983 72 N CA -0.516 52.611 53.050 0.128 0.000 0.937 72 N CB 2.368 41.064 38.487 0.347 0.000 1.122 72 N HN 0.462 nan 8.380 nan 0.000 0.499 73 L N 2.589 123.874 121.223 0.103 0.000 2.330 73 L HA 0.638 4.980 4.340 0.003 0.000 0.271 73 L C -1.115 175.738 176.870 -0.029 0.000 1.013 73 L CA -0.730 54.157 54.840 0.078 0.000 0.816 73 L CB 1.720 43.814 42.059 0.058 0.000 1.287 73 L HN 0.119 nan 8.230 nan 0.000 0.435 74 V N 4.696 124.553 119.914 -0.095 0.000 2.577 74 V HA 0.411 4.533 4.120 0.003 0.000 0.303 74 V C -0.368 175.668 176.094 -0.097 0.000 1.042 74 V CA -0.547 61.660 62.300 -0.155 0.000 0.872 74 V CB 1.652 33.247 31.823 -0.380 0.000 0.998 74 V HN 0.573 nan 8.190 nan 0.000 0.423 75 L N 3.635 124.819 121.223 -0.066 0.000 2.325 75 L HA 0.910 5.252 4.340 0.003 0.000 0.279 75 L C 0.129 176.975 176.870 -0.040 0.000 1.054 75 L CA -0.146 54.668 54.840 -0.043 0.000 0.804 75 L CB 1.749 43.790 42.059 -0.030 0.000 1.200 75 L HN 0.784 nan 8.230 nan 0.000 0.436 76 S N 1.723 117.406 115.700 -0.027 0.000 2.579 76 S HA 0.343 4.815 4.470 0.003 0.000 0.290 76 S C -0.242 174.355 174.600 -0.004 0.000 1.123 76 S CA -0.808 57.385 58.200 -0.011 0.000 0.894 76 S CB 1.597 64.791 63.200 -0.011 0.000 1.095 76 S HN 0.719 nan 8.310 nan 0.000 0.450 77 R N 1.406 121.909 120.500 0.005 0.000 2.300 77 R HA 0.273 4.615 4.340 0.003 0.000 0.199 77 R C 1.357 177.663 176.300 0.010 0.000 0.920 77 R CA 0.708 56.812 56.100 0.007 0.000 1.046 77 R CB 0.182 30.488 30.300 0.010 0.000 0.984 77 R HN 0.762 nan 8.270 nan 0.000 0.493 78 E N -0.000 120.208 120.200 0.014 0.000 2.083 78 E HA 0.062 4.414 4.350 0.003 0.000 0.193 78 E C -0.116 176.494 176.600 0.018 0.000 0.950 78 E CA -0.074 56.338 56.400 0.019 0.000 0.849 78 E CB 0.162 29.879 29.700 0.028 0.000 0.827 78 E HN 0.084 nan 8.360 nan 0.000 0.465 79 L N 2.638 123.873 121.223 0.020 0.000 2.615 79 L HA -0.102 4.240 4.340 0.003 0.000 0.284 79 L C 1.452 178.323 176.870 0.002 0.000 1.237 79 L CA 0.107 54.957 54.840 0.016 0.000 0.905 79 L CB 0.285 42.350 42.059 0.011 0.000 1.149 79 L HN 0.045 nan 8.230 nan 0.000 0.499 80 K N 2.225 122.627 120.400 0.004 0.000 2.361 80 K HA 0.146 4.468 4.320 0.003 0.000 0.196 80 K C 0.003 176.596 176.600 -0.011 0.000 1.039 80 K CA 0.681 56.967 56.287 -0.002 0.000 1.001 80 K CB 0.425 32.926 32.500 0.002 0.000 0.795 80 K HN 0.571 nan 8.250 nan 0.000 0.495 81 E N 0.071 120.259 120.200 -0.019 0.000 2.412 81 E HA 0.255 4.606 4.350 0.003 0.000 0.279 81 E C -2.781 173.780 176.600 -0.065 0.000 0.984 81 E CA -2.031 54.347 56.400 -0.037 0.000 0.788 81 E CB 1.854 31.536 29.700 -0.031 0.000 1.277 81 E HN -0.137 nan 8.360 nan 0.000 0.455 82 P HA 0.064 nan 4.420 nan 0.000 0.261 82 P C -2.300 174.900 177.300 -0.167 0.000 1.183 82 P CA -0.672 62.323 63.100 -0.175 0.000 0.761 82 P CB -0.594 30.993 31.700 -0.188 0.000 0.785 83 P HA 0.004 nan 4.420 nan 0.000 0.269 83 P C 0.377 177.619 177.300 -0.096 0.000 1.215 83 P CA -0.104 62.929 63.100 -0.112 0.000 0.780 83 P CB 0.435 31.981 31.700 -0.257 0.000 0.898 84 Q N 1.616 121.465 119.800 0.082 0.000 2.493 84 Q HA -0.226 4.115 4.340 0.003 0.000 0.342 84 Q C 1.166 177.250 176.000 0.141 0.000 1.345 84 Q CA 1.363 57.231 55.803 0.110 0.000 1.045 84 Q CB -0.914 27.960 28.738 0.227 0.000 1.295 84 Q HN 0.835 nan 8.270 nan 0.000 0.462 85 G N 0.653 109.527 108.800 0.124 0.000 2.524 85 G HA2 -0.416 3.545 3.960 0.003 0.000 0.252 85 G HA3 -0.416 3.545 3.960 0.003 0.000 0.252 85 G C 0.518 175.459 174.900 0.068 0.000 0.990 85 G CA 1.268 46.471 45.100 0.171 0.000 0.653 85 G HN 1.439 nan 8.290 nan 0.000 0.576 86 A N -0.260 122.443 122.820 -0.195 0.000 2.462 86 A HA 0.526 4.847 4.320 0.003 0.000 0.243 86 A C 1.102 178.528 177.584 -0.264 0.000 1.076 86 A CA 0.732 52.510 52.037 -0.432 0.000 0.773 86 A CB 0.085 18.642 19.000 -0.739 0.000 1.010 86 A HN 0.501 nan 8.150 nan 0.000 0.493 87 H N 0.689 119.645 119.070 -0.190 0.000 2.482 87 H HA 0.196 4.754 4.556 0.003 0.000 0.286 87 H C -0.588 174.383 175.328 -0.595 0.000 1.017 87 H CA 1.260 57.153 56.048 -0.258 0.000 1.322 87 H CB 0.270 30.008 29.762 -0.039 0.000 1.426 87 H HN 0.649 nan 8.280 nan 0.000 0.546 88 F N -0.753 119.196 119.950 -0.002 0.000 2.773 88 F HA 0.316 4.845 4.527 0.003 0.000 0.314 88 F C -1.357 174.381 175.800 -0.104 0.000 1.160 88 F CA -1.074 56.902 58.000 -0.040 0.000 0.920 88 F CB 2.078 41.070 39.000 -0.013 0.000 1.323 88 F HN -0.245 nan 8.300 nan 0.000 0.457 89 L N 1.123 122.425 121.223 0.131 0.000 2.472 89 L HA 0.871 5.212 4.340 0.003 0.000 0.260 89 L C -1.378 175.513 176.870 0.035 0.000 0.963 89 L CA -0.041 54.807 54.840 0.013 0.000 0.829 89 L CB 2.301 44.335 42.059 -0.042 0.000 1.348 89 L HN 0.531 nan 8.230 nan 0.000 0.408 90 S N 3.504 119.205 115.700 0.002 0.000 2.595 90 S HA 0.636 5.108 4.470 0.003 0.000 0.281 90 S C 0.128 174.722 174.600 -0.011 0.000 1.117 90 S CA -0.938 57.261 58.200 -0.002 0.000 0.873 90 S CB 2.243 65.436 63.200 -0.013 0.000 1.108 90 S HN 0.598 nan 8.310 nan 0.000 0.477 91 R N 0.457 120.954 120.500 -0.005 0.000 2.280 91 R HA 0.370 4.712 4.340 0.003 0.000 0.195 91 R C 0.440 176.739 176.300 -0.001 0.000 0.935 91 R CA 0.204 56.302 56.100 -0.003 0.000 1.033 91 R CB 0.180 30.481 30.300 0.002 0.000 0.964 91 R HN 0.546 nan 8.270 nan 0.000 0.489 92 S N -0.676 115.022 115.700 -0.003 0.000 2.627 92 S HA 0.296 4.768 4.470 0.003 0.000 0.283 92 S C 0.230 174.825 174.600 -0.009 0.000 1.127 92 S CA -0.653 57.548 58.200 0.001 0.000 0.863 92 S CB 1.403 64.608 63.200 0.009 0.000 1.121 92 S HN 0.037 nan 8.310 nan 0.000 0.479 93 L N 1.986 123.207 121.223 -0.004 0.000 2.179 93 L HA 0.221 4.562 4.340 0.003 0.000 0.208 93 L C 1.490 178.343 176.870 -0.029 0.000 1.096 93 L CA 1.946 56.771 54.840 -0.026 0.000 0.779 93 L CB -0.681 41.364 42.059 -0.024 0.000 0.922 93 L HN 0.664 nan 8.230 nan 0.000 0.443 94 D N 0.165 120.575 120.400 0.016 0.000 2.078 94 D HA -0.176 4.466 4.640 0.003 0.000 0.193 94 D C 1.666 177.973 176.300 0.011 0.000 0.990 94 D CA 1.632 55.658 54.000 0.044 0.000 0.827 94 D CB -0.202 40.638 40.800 0.068 0.000 0.975 94 D HN 0.363 nan 8.370 nan 0.000 0.451 95 D N 0.843 121.244 120.400 0.003 0.000 2.133 95 D HA -0.149 4.493 4.640 0.003 0.000 0.195 95 D C 1.943 178.223 176.300 -0.033 0.000 0.997 95 D CA 1.445 55.440 54.000 -0.009 0.000 0.840 95 D CB -0.454 40.343 40.800 -0.004 0.000 0.947 95 D HN 0.184 nan 8.370 nan 0.000 0.452 96 A N 0.380 123.175 122.820 -0.042 0.000 1.969 96 A HA -0.060 4.262 4.320 0.003 0.000 0.218 96 A C 2.354 179.882 177.584 -0.093 0.000 1.169 96 A CA 0.714 52.706 52.037 -0.075 0.000 0.635 96 A CB -0.631 18.330 19.000 -0.065 0.000 0.810 96 A HN 0.200 nan 8.150 nan 0.000 0.445 97 L N -1.218 119.962 121.223 -0.072 0.000 2.109 97 L HA -0.160 4.182 4.340 0.003 0.000 0.207 97 L C 2.521 179.361 176.870 -0.050 0.000 1.086 97 L CA 1.395 56.193 54.840 -0.071 0.000 0.760 97 L CB -0.379 41.639 42.059 -0.068 0.000 0.910 97 L HN 0.246 nan 8.230 nan 0.000 0.437 98 K N 0.260 120.640 120.400 -0.034 0.000 1.991 98 K HA -0.225 4.097 4.320 0.003 0.000 0.212 98 K C 1.858 178.426 176.600 -0.053 0.000 1.049 98 K CA 1.332 57.602 56.287 -0.027 0.000 0.932 98 K CB -0.785 31.707 32.500 -0.013 0.000 0.717 98 K HN 0.008 nan 8.250 nan 0.000 0.441 99 L N 1.320 122.497 121.223 -0.077 0.000 2.103 99 L HA -0.261 4.081 4.340 0.003 0.000 0.215 99 L C 1.922 178.702 176.870 -0.150 0.000 1.080 99 L CA 2.605 57.373 54.840 -0.119 0.000 0.764 99 L CB -1.309 40.648 42.059 -0.170 0.000 0.890 99 L HN 0.522 nan 8.230 nan 0.000 0.435 100 T N -4.488 109.974 114.554 -0.152 0.000 3.160 100 T HA -0.061 4.291 4.350 0.003 0.000 0.257 100 T C 1.557 176.207 174.700 -0.082 0.000 1.147 100 T CA 1.024 63.039 62.100 -0.142 0.000 1.064 100 T CB -0.276 68.514 68.868 -0.130 0.000 0.949 100 T HN 0.470 nan 8.240 nan 0.000 0.526 101 E N 0.409 120.570 120.200 -0.063 0.000 2.452 101 E HA 0.118 4.469 4.350 0.003 0.000 0.197 101 E C 0.503 177.085 176.600 -0.029 0.000 1.022 101 E CA -0.060 56.319 56.400 -0.036 0.000 0.890 101 E CB 0.173 29.858 29.700 -0.025 0.000 0.918 101 E HN 0.478 nan 8.360 nan 0.000 0.496 102 Q N 0.994 120.771 119.800 -0.038 0.000 2.332 102 Q HA 0.048 4.389 4.340 0.003 0.000 0.263 102 Q C -1.774 174.216 176.000 -0.017 0.000 0.979 102 Q CA -1.395 54.395 55.803 -0.022 0.000 0.885 102 Q CB 0.788 29.515 28.738 -0.018 0.000 1.218 102 Q HN 0.153 nan 8.270 nan 0.000 0.405 103 P HA -0.137 nan 4.420 nan 0.000 0.226 103 P C 0.887 178.190 177.300 0.004 0.000 1.153 103 P CA 0.877 63.975 63.100 -0.002 0.000 0.777 103 P CB 0.546 32.247 31.700 0.002 0.000 0.794 104 E N 0.004 120.210 120.200 0.010 0.000 2.106 104 E HA -0.114 4.238 4.350 0.003 0.000 0.192 104 E C 1.854 178.468 176.600 0.023 0.000 0.984 104 E CA 0.911 57.324 56.400 0.022 0.000 0.806 104 E CB -0.975 28.745 29.700 0.033 0.000 0.750 104 E HN -0.017 nan 8.360 nan 0.000 0.458 105 L N 0.532 121.760 121.223 0.010 0.000 1.993 105 L HA 0.097 4.438 4.340 0.003 0.000 0.206 105 L C 2.447 179.305 176.870 -0.019 0.000 1.074 105 L CA 1.902 56.736 54.840 -0.010 0.000 0.746 105 L CB -1.831 40.188 42.059 -0.065 0.000 0.896 105 L HN 0.228 nan 8.230 nan 0.000 0.435 106 A N 0.745 123.550 122.820 -0.026 0.000 2.009 106 A HA -0.299 4.022 4.320 0.003 0.000 0.222 106 A C 1.872 179.451 177.584 -0.008 0.000 1.175 106 A CA 2.250 54.274 52.037 -0.021 0.000 0.651 106 A CB -1.093 17.897 19.000 -0.017 0.000 0.815 106 A HN 0.675 nan 8.150 nan 0.000 0.459 107 N N -1.386 117.314 118.700 -0.000 0.000 2.461 107 N HA -0.000 4.741 4.740 0.003 0.000 0.188 107 N C 0.936 176.452 175.510 0.010 0.000 1.134 107 N CA 1.305 54.358 53.050 0.006 0.000 0.878 107 N CB -0.119 38.373 38.487 0.008 0.000 0.972 107 N HN 0.510 nan 8.380 nan 0.000 0.456 108 K N -0.977 119.429 120.400 0.011 0.000 2.425 108 K HA 0.280 4.601 4.320 0.003 0.000 0.201 108 K C -0.590 176.017 176.600 0.011 0.000 1.128 108 K CA 0.008 56.305 56.287 0.018 0.000 1.000 108 K CB 1.333 33.853 32.500 0.034 0.000 0.961 108 K HN -0.042 nan 8.250 nan 0.000 0.555 109 V N 1.615 121.528 119.914 -0.002 0.000 2.472 109 V HA 0.135 4.257 4.120 0.003 0.000 0.290 109 V C 0.238 176.329 176.094 -0.005 0.000 1.037 109 V CA -0.442 61.853 62.300 -0.009 0.000 0.908 109 V CB 1.592 33.395 31.823 -0.034 0.000 0.985 109 V HN 0.095 nan 8.190 nan 0.000 0.454 110 D N 3.441 123.844 120.400 0.005 0.000 2.733 110 D HA 0.224 4.866 4.640 0.003 0.000 0.262 110 D C 0.512 176.807 176.300 -0.007 0.000 1.497 110 D CA 0.538 54.543 54.000 0.009 0.000 1.101 110 D CB 0.293 41.108 40.800 0.025 0.000 1.014 110 D HN 0.474 nan 8.370 nan 0.000 0.319 111 M N 1.057 120.664 119.600 0.012 0.000 2.318 111 M HA 0.426 4.907 4.480 0.003 0.000 0.347 111 M C -0.644 175.611 176.300 -0.075 0.000 1.175 111 M CA -0.935 54.322 55.300 -0.070 0.000 1.075 111 M CB 2.682 35.237 32.600 -0.075 0.000 1.614 111 M HN -0.207 nan 8.290 nan 0.000 0.456 112 V N 2.319 122.098 119.914 -0.224 0.000 2.370 112 V HA 0.353 4.474 4.120 0.003 0.000 0.279 112 V C -1.288 174.587 176.094 -0.366 0.000 1.029 112 V CA -0.294 61.902 62.300 -0.173 0.000 0.870 112 V CB 0.647 32.387 31.823 -0.139 0.000 0.984 112 V HN 0.778 nan 8.190 nan 0.000 0.451 113 W N 4.889 126.143 121.300 -0.077 0.000 2.683 113 W HA 0.685 5.346 4.660 0.002 0.000 0.329 113 W C -0.607 175.909 176.519 -0.006 0.000 1.037 113 W CA -0.564 56.741 57.345 -0.066 0.000 1.232 113 W CB 1.549 30.924 29.460 -0.142 0.000 1.390 113 W HN 0.324 nan 8.180 nan 0.000 0.465 114 I N 3.969 124.695 120.570 0.259 0.000 2.304 114 I HA 0.107 4.279 4.170 0.003 0.000 0.291 114 I C 0.984 177.311 176.117 0.350 0.000 1.018 114 I CA -0.310 61.118 61.300 0.214 0.000 1.260 114 I CB 1.126 39.227 38.000 0.169 0.000 1.390 114 I HN 0.463 nan 8.210 nan 0.000 0.475 115 V N 3.165 123.214 119.914 0.224 0.000 3.578 115 V HA 0.777 4.899 4.120 0.003 0.000 0.290 115 V C 0.663 176.741 176.094 -0.027 0.000 1.376 115 V CA 0.346 62.813 62.300 0.278 0.000 1.083 115 V CB -0.685 31.364 31.823 0.377 0.000 0.911 115 V HN 0.996 nan 8.190 nan 0.000 0.433 116 G N -0.847 107.615 108.800 -0.564 0.000 2.408 116 G HA2 0.370 4.332 3.960 0.003 0.000 0.682 116 G HA3 0.370 4.332 3.960 0.003 0.000 0.682 116 G C -0.003 174.698 174.900 -0.332 0.000 1.303 116 G CA -0.235 44.387 45.100 -0.797 0.000 0.966 116 G HN 1.079 nan 8.290 nan 0.000 0.560 117 G N -1.024 107.653 108.800 -0.205 0.000 2.494 117 G HA2 0.600 4.562 3.960 0.003 0.000 0.270 117 G HA3 0.600 4.562 3.960 0.003 0.000 0.270 117 G C 1.752 176.603 174.900 -0.082 0.000 1.423 117 G CA 1.302 46.330 45.100 -0.120 0.000 1.055 117 G HN 2.185 nan 8.290 nan 0.000 0.536 118 S N -0.268 115.509 115.700 0.129 0.000 2.389 118 S HA -0.294 4.177 4.470 0.003 0.000 0.229 118 S C 2.584 177.279 174.600 0.159 0.000 1.048 118 S CA 3.437 61.778 58.200 0.235 0.000 1.117 118 S CB -1.128 62.193 63.200 0.200 0.000 1.020 118 S HN 1.254 nan 8.310 nan 0.000 0.430 119 S N 0.593 116.343 115.700 0.082 0.000 2.419 119 S HA -0.025 4.446 4.470 0.003 0.000 0.233 119 S C 1.837 176.465 174.600 0.046 0.000 1.016 119 S CA 1.195 59.431 58.200 0.060 0.000 0.974 119 S CB -0.861 62.365 63.200 0.042 0.000 0.786 119 S HN 0.448 nan 8.310 nan 0.000 0.492 120 V N 0.282 120.198 119.914 0.003 0.000 2.407 120 V HA -0.050 4.072 4.120 0.003 0.000 0.245 120 V C 2.274 178.397 176.094 0.047 0.000 1.041 120 V CA 1.373 63.656 62.300 -0.029 0.000 1.040 120 V CB -0.966 30.779 31.823 -0.131 0.000 0.671 120 V HN 0.432 nan 8.190 nan 0.000 0.455 121 Y N 0.689 121.061 120.300 0.119 0.000 2.224 121 Y HA -0.157 4.394 4.550 0.002 0.000 0.289 121 Y C 2.517 178.448 175.900 0.051 0.000 1.146 121 Y CA 1.132 59.328 58.100 0.160 0.000 1.182 121 Y CB -0.479 38.179 38.460 0.330 0.000 0.983 121 Y HN 0.152 nan 8.280 nan 0.000 0.524 122 K N 0.481 120.982 120.400 0.168 0.000 1.985 122 K HA -0.217 4.105 4.320 0.003 0.000 0.210 122 K C 2.022 178.667 176.600 0.075 0.000 1.047 122 K CA 1.669 57.992 56.287 0.060 0.000 0.932 122 K CB -0.212 32.318 32.500 0.050 0.000 0.716 122 K HN 0.332 nan 8.250 nan 0.000 0.439 123 E N -0.257 119.992 120.200 0.081 0.000 2.085 123 E HA -0.183 4.168 4.350 0.003 0.000 0.194 123 E C 1.826 178.495 176.600 0.115 0.000 0.994 123 E CA 1.167 57.618 56.400 0.085 0.000 0.801 123 E CB -0.036 29.703 29.700 0.064 0.000 0.743 123 E HN 0.392 nan 8.360 nan 0.000 0.453 124 A N 0.515 123.401 122.820 0.111 0.000 1.968 124 A HA -0.112 4.209 4.320 0.003 0.000 0.217 124 A C 2.080 179.768 177.584 0.173 0.000 1.169 124 A CA 0.983 53.089 52.037 0.115 0.000 0.638 124 A CB -0.332 18.741 19.000 0.122 0.000 0.812 124 A HN 0.172 nan 8.150 nan 0.000 0.446 125 M N -0.852 118.847 119.600 0.165 0.000 2.296 125 M HA -0.105 4.377 4.480 0.003 0.000 0.265 125 M C 1.989 178.416 176.300 0.212 0.000 1.064 125 M CA 1.265 56.672 55.300 0.178 0.000 1.109 125 M CB -0.287 32.340 32.600 0.045 0.000 1.396 125 M HN 0.630 nan 8.290 nan 0.000 0.430 126 N N -0.984 117.814 118.700 0.163 0.000 2.251 126 N HA -0.113 4.629 4.740 0.003 0.000 0.181 126 N C 0.648 176.241 175.510 0.139 0.000 1.019 126 N CA -0.073 53.056 53.050 0.131 0.000 0.862 126 N CB 0.181 38.722 38.487 0.089 0.000 0.992 126 N HN 0.256 nan 8.380 nan 0.000 0.429 127 H N 2.405 121.512 119.070 0.062 0.000 3.221 127 H HA -0.039 4.519 4.556 0.003 0.000 0.272 127 H C -2.205 173.149 175.328 0.042 0.000 0.865 127 H CA -0.696 55.381 56.048 0.047 0.000 1.419 127 H CB 0.291 30.082 29.762 0.049 0.000 1.377 127 H HN 0.194 nan 8.280 nan 0.000 0.535 128 P HA 0.112 nan 4.420 nan 0.000 0.265 128 P C -0.008 177.279 177.300 -0.023 0.000 1.187 128 P CA 0.784 63.830 63.100 -0.090 0.000 0.766 128 P CB 0.737 32.341 31.700 -0.160 0.000 0.820 129 G N 0.687 109.511 108.800 0.040 0.000 2.353 129 G HA2 -0.058 3.904 3.960 0.003 0.000 0.424 129 G HA3 -0.058 3.904 3.960 0.003 0.000 0.424 129 G C -1.627 173.352 174.900 0.132 0.000 1.320 129 G CA -0.874 44.288 45.100 0.103 0.000 0.995 129 G HN 0.714 nan 8.290 nan 0.000 0.580 130 H N -0.014 119.078 119.070 0.036 0.000 2.934 130 H HA 0.553 5.111 4.556 0.003 0.000 0.273 130 H C -0.554 174.805 175.328 0.052 0.000 1.121 130 H CA -0.179 55.884 56.048 0.025 0.000 1.451 130 H CB 0.457 30.232 29.762 0.021 0.000 1.469 130 H HN 0.460 nan 8.280 nan 0.000 0.476 131 L N 5.619 126.781 121.223 -0.101 0.000 2.362 131 L HA 0.429 4.770 4.340 0.003 0.000 0.271 131 L C -1.027 175.812 176.870 -0.051 0.000 1.002 131 L CA -0.725 54.074 54.840 -0.068 0.000 0.818 131 L CB 1.581 43.724 42.059 0.139 0.000 1.298 131 L HN 0.553 nan 8.230 nan 0.000 0.420 132 K N 5.416 125.801 120.400 -0.024 0.000 2.376 132 K HA 0.535 4.856 4.320 0.003 0.000 0.257 132 K C -1.564 175.163 176.600 0.211 0.000 0.939 132 K CA -0.611 55.722 56.287 0.077 0.000 0.809 132 K CB 1.962 34.475 32.500 0.021 0.000 1.121 132 K HN 0.501 nan 8.250 nan 0.000 0.425 133 L N 4.114 125.475 121.223 0.229 0.000 2.276 133 L HA 0.428 4.770 4.340 0.003 0.000 0.286 133 L C -0.737 176.266 176.870 0.221 0.000 1.024 133 L CA -0.772 54.213 54.840 0.241 0.000 0.826 133 L CB 0.322 42.445 42.059 0.106 0.000 1.211 133 L HN 0.413 nan 8.230 nan 0.000 0.422 134 F N 3.412 123.444 119.950 0.138 0.000 2.375 134 F HA 0.376 4.904 4.527 0.003 0.000 0.362 134 F C 0.210 176.098 175.800 0.147 0.000 1.129 134 F CA -0.513 57.587 58.000 0.167 0.000 1.154 134 F CB 1.157 40.298 39.000 0.235 0.000 1.205 134 F HN 0.061 nan 8.300 nan 0.000 0.513 135 V N 2.319 122.381 119.914 0.246 0.000 2.555 135 V HA 0.430 4.551 4.120 0.003 0.000 0.302 135 V C 0.004 176.180 176.094 0.138 0.000 1.038 135 V CA -0.828 61.542 62.300 0.115 0.000 0.887 135 V CB 1.902 33.766 31.823 0.068 0.000 0.991 135 V HN 0.601 nan 8.190 nan 0.000 0.434 136 T N 5.090 119.679 114.554 0.059 0.000 2.753 136 T HA 0.346 4.698 4.350 0.003 0.000 0.297 136 T C 0.136 174.753 174.700 -0.138 0.000 0.981 136 T CA -0.572 61.513 62.100 -0.025 0.000 0.956 136 T CB 0.237 69.053 68.868 -0.087 0.000 0.936 136 T HN 0.365 nan 8.240 nan 0.000 0.463 137 R N 3.200 123.630 120.500 -0.116 0.000 2.291 137 R HA 0.299 4.641 4.340 0.003 0.000 0.333 137 R C -0.442 175.770 176.300 -0.147 0.000 1.082 137 R CA -0.767 55.270 56.100 -0.104 0.000 0.948 137 R CB -0.668 29.595 30.300 -0.061 0.000 1.009 137 R HN 0.546 nan 8.270 nan 0.000 0.460 138 I N 4.025 124.466 120.570 -0.215 0.000 2.287 138 I HA 0.171 4.342 4.170 0.003 0.000 0.290 138 I C 0.869 176.948 176.117 -0.064 0.000 1.069 138 I CA 0.113 61.262 61.300 -0.252 0.000 1.237 138 I CB 0.781 38.402 38.000 -0.633 0.000 1.418 138 I HN 0.396 nan 8.210 nan 0.000 0.481 139 M N 6.408 125.992 119.600 -0.027 0.000 3.763 139 M HA 0.150 4.632 4.480 0.003 0.000 0.183 139 M C -0.056 176.248 176.300 0.007 0.000 1.544 139 M CA 0.706 56.000 55.300 -0.010 0.000 1.722 139 M CB -0.572 32.008 32.600 -0.032 0.000 1.155 139 M HN 0.548 nan 8.290 nan 0.000 0.528 140 Q N -0.227 119.591 119.800 0.030 0.000 2.545 140 Q HA 0.201 4.543 4.340 0.003 0.000 0.273 140 Q C -1.785 174.142 176.000 -0.122 0.000 0.975 140 Q CA -0.760 54.999 55.803 -0.073 0.000 0.876 140 Q CB 1.909 30.558 28.738 -0.149 0.000 1.472 140 Q HN 0.235 nan 8.270 nan 0.000 0.389 141 D N 1.300 121.543 120.400 -0.262 0.000 2.339 141 D HA 0.538 5.180 4.640 0.003 0.000 0.245 141 D C -1.156 174.815 176.300 -0.549 0.000 1.115 141 D CA 0.882 54.768 54.000 -0.190 0.000 0.917 141 D CB 0.535 41.264 40.800 -0.117 0.000 1.192 141 D HN 0.221 nan 8.370 nan 0.000 0.428 142 F N -0.184 119.849 119.950 0.137 0.000 2.641 142 F HA 0.189 4.717 4.527 0.002 0.000 0.308 142 F C -0.002 175.870 175.800 0.119 0.000 1.105 142 F CA -0.986 57.099 58.000 0.141 0.000 0.964 142 F CB 1.573 40.709 39.000 0.227 0.000 1.294 142 F HN 0.140 nan 8.300 nan 0.000 0.442 143 E N 1.919 122.278 120.200 0.265 0.000 2.070 143 E HA 0.432 4.784 4.350 0.003 0.000 0.282 143 E C -1.070 175.597 176.600 0.112 0.000 1.104 143 E CA 0.048 56.546 56.400 0.163 0.000 0.876 143 E CB 0.570 30.337 29.700 0.112 0.000 1.055 143 E HN 0.564 nan 8.360 nan 0.000 0.401 144 S N 3.112 118.867 115.700 0.091 0.000 2.568 144 S HA 0.168 4.640 4.470 0.003 0.000 0.302 144 S C -0.061 174.426 174.600 -0.188 0.000 1.082 144 S CA -0.870 57.272 58.200 -0.097 0.000 1.009 144 S CB 1.342 64.441 63.200 -0.169 0.000 1.069 144 S HN 0.721 nan 8.310 nan 0.000 0.500 145 D N -0.273 119.931 120.400 -0.327 0.000 2.454 145 D HA 0.095 4.737 4.640 0.003 0.000 0.214 145 D C -0.049 175.958 176.300 -0.487 0.000 1.088 145 D CA 0.288 54.135 54.000 -0.256 0.000 0.855 145 D CB 0.088 40.831 40.800 -0.095 0.000 1.025 145 D HN 0.380 nan 8.370 nan 0.000 0.502 146 T N 0.430 114.540 114.554 -0.740 0.000 2.848 146 T HA 0.570 4.922 4.350 0.003 0.000 0.285 146 T C -0.948 173.261 174.700 -0.818 0.000 0.995 146 T CA -0.535 61.209 62.100 -0.593 0.000 0.970 146 T CB 1.293 70.034 68.868 -0.211 0.000 0.976 146 T HN -0.099 nan 8.240 nan 0.000 0.441 147 F N 1.108 121.132 119.950 0.122 0.000 2.631 147 F HA 0.728 5.256 4.527 0.002 0.000 0.328 147 F C -0.396 175.533 175.800 0.216 0.000 1.067 147 F CA -1.580 56.516 58.000 0.160 0.000 0.969 147 F CB 1.012 40.078 39.000 0.111 0.000 1.332 147 F HN 0.446 nan 8.300 nan 0.000 0.490 148 F N 2.657 122.762 119.950 0.259 0.000 2.397 148 F HA 0.656 5.185 4.527 0.003 0.000 0.331 148 F C -2.365 173.496 175.800 0.101 0.000 1.090 148 F CA -2.876 55.202 58.000 0.130 0.000 1.065 148 F CB 0.851 39.869 39.000 0.030 0.000 1.184 148 F HN 0.171 nan 8.300 nan 0.000 0.499 149 P HA 0.143 nan 4.420 nan 0.000 0.272 149 P C -1.526 175.542 177.300 -0.388 0.000 1.240 149 P CA -0.339 62.494 63.100 -0.446 0.000 0.791 149 P CB 0.330 31.728 31.700 -0.504 0.000 0.978 150 E N 0.613 120.683 120.200 -0.216 0.000 2.366 150 E HA 0.152 4.503 4.350 0.003 0.000 0.266 150 E C -0.251 176.229 176.600 -0.201 0.000 1.015 150 E CA 0.216 56.529 56.400 -0.144 0.000 0.906 150 E CB -0.390 29.257 29.700 -0.088 0.000 0.979 150 E HN 0.279 nan 8.360 nan 0.000 0.443 151 I N 3.224 123.670 120.570 -0.206 0.000 2.389 151 I HA -0.018 4.154 4.170 0.003 0.000 0.295 151 I C 0.450 176.492 176.117 -0.126 0.000 1.117 151 I CA -0.393 60.720 61.300 -0.312 0.000 1.317 151 I CB 0.075 37.760 38.000 -0.525 0.000 1.431 151 I HN 0.526 nan 8.210 nan 0.000 0.521 152 D N 6.635 127.020 120.400 -0.025 0.000 2.472 152 D HA -0.091 4.551 4.640 0.003 0.000 0.248 152 D C 0.673 177.064 176.300 0.153 0.000 1.174 152 D CA 0.004 54.051 54.000 0.078 0.000 0.883 152 D CB 1.199 42.070 40.800 0.118 0.000 1.149 152 D HN 0.323 nan 8.370 nan 0.000 0.488 153 L N 4.342 125.626 121.223 0.102 0.000 2.492 153 L HA -0.012 4.329 4.340 0.003 0.000 0.223 153 L C 1.738 178.669 176.870 0.102 0.000 1.132 153 L CA 0.960 55.873 54.840 0.122 0.000 0.850 153 L CB -0.743 41.378 42.059 0.104 0.000 0.966 153 L HN 0.567 nan 8.230 nan 0.000 0.454 154 E N 0.423 120.670 120.200 0.079 0.000 2.072 154 E HA -0.194 4.158 4.350 0.003 0.000 0.191 154 E C 1.640 178.262 176.600 0.037 0.000 0.985 154 E CA 1.207 57.636 56.400 0.049 0.000 0.801 154 E CB 0.365 30.085 29.700 0.035 0.000 0.750 154 E HN 0.322 nan 8.360 nan 0.000 0.452 155 K N -0.618 119.812 120.400 0.049 0.000 2.166 155 K HA 0.025 4.347 4.320 0.003 0.000 0.201 155 K C 0.535 177.026 176.600 -0.181 0.000 1.052 155 K CA 0.336 56.583 56.287 -0.067 0.000 0.969 155 K CB -0.112 32.317 32.500 -0.120 0.000 0.761 155 K HN 0.106 nan 8.250 nan 0.000 0.459 156 Y N 1.533 121.875 120.300 0.069 0.000 2.334 156 Y HA 0.224 4.775 4.550 0.003 0.000 0.328 156 Y C 0.262 176.273 175.900 0.184 0.000 1.130 156 Y CA -0.681 57.495 58.100 0.126 0.000 1.163 156 Y CB 1.136 39.648 38.460 0.086 0.000 1.207 156 Y HN -0.276 nan 8.280 nan 0.000 0.471 157 K N 3.705 124.301 120.400 0.328 0.000 2.397 157 K HA 0.345 4.667 4.320 0.003 0.000 0.253 157 K C -1.117 175.586 176.600 0.171 0.000 0.932 157 K CA -0.731 55.692 56.287 0.227 0.000 0.795 157 K CB 2.311 34.879 32.500 0.113 0.000 1.159 157 K HN 0.664 nan 8.250 nan 0.000 0.424 158 L N 4.515 125.759 121.223 0.035 0.000 2.315 158 L HA 0.259 4.600 4.340 0.003 0.000 0.283 158 L C -0.466 176.317 176.870 -0.144 0.000 1.089 158 L CA -0.609 54.065 54.840 -0.277 0.000 0.833 158 L CB 0.197 42.040 42.059 -0.359 0.000 1.170 158 L HN 0.512 nan 8.230 nan 0.000 0.442 159 L N 8.175 129.315 121.223 -0.138 0.000 2.485 159 L HA 0.181 4.523 4.340 0.003 0.000 0.279 159 L C -1.125 175.716 176.870 -0.048 0.000 1.124 159 L CA -1.369 53.447 54.840 -0.039 0.000 0.888 159 L CB 0.156 42.237 42.059 0.037 0.000 1.217 159 L HN 0.508 nan 8.230 nan 0.000 0.464 160 P HA -0.101 nan 4.420 nan 0.000 0.231 160 P C -0.140 177.165 177.300 0.009 0.000 1.158 160 P CA 1.092 64.180 63.100 -0.019 0.000 0.763 160 P CB 0.207 31.899 31.700 -0.013 0.000 0.805 161 E N -0.720 119.498 120.200 0.031 0.000 2.383 161 E HA 0.433 4.785 4.350 0.003 0.000 0.275 161 E C -1.510 175.157 176.600 0.112 0.000 0.918 161 E CA -1.250 55.181 56.400 0.051 0.000 0.764 161 E CB 1.492 31.201 29.700 0.015 0.000 1.252 161 E HN 0.012 nan 8.360 nan 0.000 0.449 162 Y N 0.900 121.210 120.300 0.017 0.000 2.264 162 Y HA 0.230 4.782 4.550 0.003 0.000 0.321 162 Y C -2.588 173.355 175.900 0.071 0.000 1.199 162 Y CA -1.573 56.549 58.100 0.037 0.000 1.175 162 Y CB 2.013 40.478 38.460 0.008 0.000 1.213 162 Y HN 0.335 nan 8.280 nan 0.000 0.414 163 P HA 0.134 nan 4.420 nan 0.000 0.256 163 P C 0.778 178.171 177.300 0.154 0.000 1.173 163 P CA 2.253 65.280 63.100 -0.122 0.000 0.768 163 P CB 0.648 32.200 31.700 -0.246 0.000 0.758 164 G N 2.200 111.099 108.800 0.166 0.000 2.376 164 G HA2 -0.200 3.762 3.960 0.003 0.000 0.208 164 G HA3 -0.200 3.762 3.960 0.003 0.000 0.208 164 G C -0.163 174.867 174.900 0.218 0.000 1.032 164 G CA -0.136 45.080 45.100 0.192 0.000 0.641 164 G HN 0.536 nan 8.290 nan 0.000 0.503 165 V N 3.541 123.636 119.914 0.301 0.000 2.432 165 V HA 0.581 4.703 4.120 0.003 0.000 0.275 165 V C 0.970 177.197 176.094 0.222 0.000 1.043 165 V CA -0.609 61.858 62.300 0.277 0.000 0.925 165 V CB 1.429 33.455 31.823 0.338 0.000 0.985 165 V HN 0.402 nan 8.190 nan 0.000 0.466 166 L N 3.995 125.354 121.223 0.227 0.000 2.395 166 L HA 0.303 4.645 4.340 0.003 0.000 0.269 166 L C 1.401 178.381 176.870 0.183 0.000 1.133 166 L CA -0.130 54.822 54.840 0.186 0.000 0.812 166 L CB 1.433 43.611 42.059 0.199 0.000 1.125 166 L HN 0.853 nan 8.230 nan 0.000 0.452 167 S N -0.725 115.034 115.700 0.098 0.000 2.456 167 S HA 0.010 4.482 4.470 0.003 0.000 0.224 167 S C 0.560 175.160 174.600 0.001 0.000 1.035 167 S CA -0.229 58.003 58.200 0.053 0.000 0.940 167 S CB 0.077 63.297 63.200 0.033 0.000 0.799 167 S HN 0.643 nan 8.310 nan 0.000 0.508 168 D N 2.072 122.465 120.400 -0.012 0.000 2.357 168 D HA 0.185 4.827 4.640 0.003 0.000 0.242 168 D C 0.078 176.297 176.300 -0.135 0.000 1.153 168 D CA 0.018 53.982 54.000 -0.061 0.000 0.918 168 D CB 1.790 42.559 40.800 -0.051 0.000 1.181 168 D HN 0.173 nan 8.370 nan 0.000 0.435 169 V N 2.364 122.182 119.914 -0.161 0.000 2.673 169 V HA 0.023 4.144 4.120 0.003 0.000 0.303 169 V C -0.209 175.689 176.094 -0.327 0.000 1.046 169 V CA 0.211 62.361 62.300 -0.250 0.000 1.126 169 V CB 1.090 32.794 31.823 -0.199 0.000 0.934 169 V HN 0.424 nan 8.190 nan 0.000 0.487 170 Q N 4.183 123.639 119.800 -0.573 0.000 2.240 170 Q HA 0.621 4.963 4.340 0.003 0.000 0.260 170 Q C -0.824 174.760 176.000 -0.694 0.000 1.018 170 Q CA -0.525 54.830 55.803 -0.747 0.000 0.898 170 Q CB 2.259 30.169 28.738 -1.379 0.000 1.301 170 Q HN 0.960 nan 8.270 nan 0.000 0.469 171 E N 0.370 120.267 120.200 -0.505 0.000 2.335 171 E HA 0.358 4.710 4.350 0.003 0.000 0.280 171 E C -1.735 174.852 176.600 -0.022 0.000 0.918 171 E CA -0.066 56.207 56.400 -0.212 0.000 0.765 171 E CB 1.884 31.515 29.700 -0.116 0.000 1.218 171 E HN 0.488 nan 8.360 nan 0.000 0.425 172 E N 2.435 122.710 120.200 0.125 0.000 2.321 172 E HA 0.217 4.569 4.350 0.003 0.000 0.278 172 E C -1.118 175.547 176.600 0.109 0.000 0.902 172 E CA -0.591 55.898 56.400 0.147 0.000 0.758 172 E CB 1.291 31.132 29.700 0.234 0.000 1.213 172 E HN 0.533 nan 8.360 nan 0.000 0.426 173 K N 1.482 121.931 120.400 0.081 0.000 3.003 173 K HA -0.289 4.033 4.320 0.003 0.000 0.257 173 K C 0.549 177.193 176.600 0.074 0.000 0.958 173 K CA 0.767 57.099 56.287 0.074 0.000 0.707 173 K CB -1.614 30.935 32.500 0.082 0.000 1.279 173 K HN 0.978 nan 8.250 nan 0.000 0.479 174 G N -0.249 108.587 108.800 0.059 0.000 2.147 174 G HA2 -0.283 3.679 3.960 0.003 0.000 0.244 174 G HA3 -0.283 3.679 3.960 0.003 0.000 0.244 174 G C 0.001 174.937 174.900 0.060 0.000 1.005 174 G CA 0.252 45.380 45.100 0.046 0.000 0.713 174 G HN 0.403 nan 8.290 nan 0.000 0.515 175 I N -0.130 120.489 120.570 0.082 0.000 2.418 175 I HA 0.499 4.671 4.170 0.003 0.000 0.287 175 I C -0.027 176.151 176.117 0.101 0.000 1.008 175 I CA -1.145 60.220 61.300 0.108 0.000 1.104 175 I CB 1.867 39.954 38.000 0.145 0.000 1.264 175 I HN -0.162 nan 8.210 nan 0.000 0.438 176 K N 5.580 126.002 120.400 0.035 0.000 2.098 176 K HA 0.699 5.021 4.320 0.003 0.000 0.258 176 K C -1.123 175.471 176.600 -0.011 0.000 0.973 176 K CA -0.426 55.813 56.287 -0.081 0.000 0.898 176 K CB 1.121 33.562 32.500 -0.098 0.000 1.057 176 K HN 0.511 nan 8.250 nan 0.000 0.447 177 Y N -2.132 118.017 120.300 -0.251 0.000 2.677 177 Y HA 0.636 5.188 4.550 0.003 0.000 0.334 177 Y C -1.543 174.088 175.900 -0.448 0.000 1.196 177 Y CA -1.552 56.336 58.100 -0.353 0.000 1.059 177 Y CB 1.155 39.349 38.460 -0.443 0.000 1.315 177 Y HN 0.394 nan 8.280 nan 0.000 0.455 178 K N 0.685 120.883 120.400 -0.337 0.000 2.523 178 K HA 0.642 4.963 4.320 0.003 0.000 0.257 178 K C -2.143 174.217 176.600 -0.400 0.000 0.932 178 K CA -0.689 55.323 56.287 -0.459 0.000 0.812 178 K CB 1.952 34.303 32.500 -0.249 0.000 1.326 178 K HN 0.430 nan 8.250 nan 0.000 0.433 179 F N 1.431 121.330 119.950 -0.085 0.000 2.411 179 F HA 0.372 4.901 4.527 0.003 0.000 0.355 179 F C 0.266 176.029 175.800 -0.061 0.000 1.117 179 F CA -0.363 57.580 58.000 -0.095 0.000 1.139 179 F CB 1.064 39.958 39.000 -0.176 0.000 1.120 179 F HN 0.445 nan 8.300 nan 0.000 0.493 180 E N 1.683 121.957 120.200 0.123 0.000 2.277 180 E HA 0.722 5.074 4.350 0.003 0.000 0.266 180 E C -1.388 175.133 176.600 -0.131 0.000 0.901 180 E CA -1.076 55.294 56.400 -0.051 0.000 0.782 180 E CB 2.983 32.638 29.700 -0.075 0.000 1.228 180 E HN 0.291 nan 8.360 nan 0.000 0.424 181 V N 2.660 122.375 119.914 -0.332 0.000 2.482 181 V HA 0.324 4.446 4.120 0.003 0.000 0.295 181 V C -1.334 174.517 176.094 -0.406 0.000 1.026 181 V CA -0.885 61.148 62.300 -0.444 0.000 0.856 181 V CB 0.348 31.781 31.823 -0.650 0.000 1.001 181 V HN 0.561 nan 8.190 nan 0.000 0.424 182 Y N 2.075 122.318 120.300 -0.094 0.000 2.457 182 Y HA 0.739 5.291 4.550 0.003 0.000 0.333 182 Y C 0.348 176.325 175.900 0.128 0.000 1.119 182 Y CA -0.700 57.443 58.100 0.072 0.000 1.143 182 Y CB 1.691 40.244 38.460 0.154 0.000 1.230 182 Y HN 0.666 nan 8.280 nan 0.000 0.469 183 E N 2.194 122.606 120.200 0.354 0.000 2.408 183 E HA 0.554 4.906 4.350 0.003 0.000 0.275 183 E C -1.760 174.883 176.600 0.070 0.000 0.935 183 E CA -1.030 55.500 56.400 0.216 0.000 0.775 183 E CB 2.503 32.300 29.700 0.163 0.000 1.277 183 E HN 0.703 nan 8.360 nan 0.000 0.455 184 K N 1.967 122.349 120.400 -0.030 0.000 2.556 184 K HA 0.482 4.803 4.320 0.003 0.000 0.274 184 K C -1.462 175.147 176.600 0.015 0.000 0.966 184 K CA -0.694 55.459 56.287 -0.224 0.000 0.865 184 K CB 1.723 33.744 32.500 -0.799 0.000 1.444 184 K HN 0.681 nan 8.250 nan 0.000 0.433 185 N N 0.000 118.690 118.700 -0.017 0.000 1.763 185 N HA 0.000 4.742 4.740 0.003 0.000 0.220 185 N CA 0.000 53.076 53.050 0.044 0.000 0.885 185 N CB 0.000 38.518 38.487 0.052 0.000 1.341 185 N HN 0.000 nan 8.380 nan 0.000 0.667