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 3n2l_1_C DATA FIRST_RESID 2 DATA SEQUENCE MKAYQREFIE FALEKQVLKF GEFTLXXXRK SPYFFNAGLF NTGRDLARLG DATA SEQUENCE RFYAAALVDS GIEFDVLFGP AYKGIPIATT TAVALADHHD VDTPYCFNRK DATA SEQUENCE XXXXXXXXXN LVGSKLEGRV MLVDDVITXX XXIRESMELI QANKADLAGV DATA SEQUENCE LVAIDRQEKX XXXLSAIQEV ERDFGCAVIS IVSLTDLITY LEQQGNNTEH DATA SEQUENCE LEAVKAYRAQ YGI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.254 176.300 -0.076 0.000 1.140 2 M CA 0.000 55.265 55.300 -0.059 0.000 0.988 2 M CB 0.000 32.564 32.600 -0.060 0.000 1.302 3 K N 0.990 121.294 120.400 -0.159 0.000 2.180 3 K HA 0.513 4.833 4.320 0.000 0.000 0.251 3 K C 1.124 177.637 176.600 -0.144 0.000 1.014 3 K CA 0.631 56.827 56.287 -0.151 0.000 0.913 3 K CB 1.050 33.422 32.500 -0.212 0.000 1.008 3 K HN 0.873 nan 8.250 nan 0.000 0.490 4 A N 1.614 124.428 122.820 -0.009 0.000 1.873 4 A HA -0.255 4.065 4.320 0.000 0.000 0.218 4 A C 2.089 179.754 177.584 0.134 0.000 1.193 4 A CA 2.322 54.403 52.037 0.074 0.000 0.629 4 A CB -1.198 17.873 19.000 0.118 0.000 0.826 4 A HN 0.815 nan 8.150 nan 0.000 0.447 5 Y N -0.590 119.813 120.300 0.172 0.000 2.256 5 Y HA -0.174 4.376 4.550 0.000 0.000 0.288 5 Y C 2.182 178.223 175.900 0.234 0.000 1.155 5 Y CA 1.611 59.894 58.100 0.306 0.000 1.203 5 Y CB -0.849 37.782 38.460 0.285 0.000 0.980 5 Y HN 0.386 nan 8.280 nan 0.000 0.530 6 Q N 0.467 120.009 119.800 -0.431 0.000 2.046 6 Q HA -0.180 4.160 4.340 0.000 0.000 0.200 6 Q C 2.513 178.472 176.000 -0.069 0.000 0.975 6 Q CA 1.642 57.276 55.803 -0.283 0.000 0.836 6 Q CB -0.213 28.273 28.738 -0.419 0.000 0.896 6 Q HN 0.594 nan 8.270 nan 0.000 0.428 7 R N 0.959 121.438 120.500 -0.036 0.000 2.081 7 R HA -0.162 4.178 4.340 0.000 0.000 0.235 7 R C 1.725 178.043 176.300 0.030 0.000 1.131 7 R CA 1.568 57.687 56.100 0.031 0.000 0.960 7 R CB 0.076 30.436 30.300 0.099 0.000 0.856 7 R HN 0.261 nan 8.270 nan 0.000 0.436 8 E N -0.416 119.856 120.200 0.120 0.000 2.106 8 E HA -0.199 4.151 4.350 0.000 0.000 0.192 8 E C 1.671 178.279 176.600 0.014 0.000 0.984 8 E CA 1.161 57.685 56.400 0.207 0.000 0.806 8 E CB -0.198 29.759 29.700 0.428 0.000 0.750 8 E HN 0.310 nan 8.360 nan 0.000 0.458 9 F N 1.523 121.157 119.950 -0.526 0.000 2.134 9 F HA -0.170 4.357 4.527 -0.000 0.000 0.299 9 F C 1.909 177.526 175.800 -0.304 0.000 1.097 9 F CA 1.258 58.677 58.000 -0.969 0.000 1.264 9 F CB -0.151 38.308 39.000 -0.902 0.000 1.001 9 F HN -0.101 nan 8.300 nan 0.000 0.479 10 I N 0.411 120.756 120.570 -0.374 0.000 2.163 10 I HA -0.304 3.866 4.170 0.000 0.000 0.243 10 I C 2.318 178.188 176.117 -0.411 0.000 1.085 10 I CA 1.814 62.834 61.300 -0.466 0.000 1.347 10 I CB -0.609 37.071 38.000 -0.534 0.000 1.044 10 I HN 0.200 nan 8.210 nan 0.000 0.408 11 E N 0.282 120.326 120.200 -0.261 0.000 2.085 11 E HA -0.268 4.082 4.350 0.000 0.000 0.194 11 E C 2.071 178.687 176.600 0.027 0.000 0.994 11 E CA 1.501 57.861 56.400 -0.068 0.000 0.801 11 E CB -0.242 29.494 29.700 0.061 0.000 0.743 11 E HN 0.426 nan 8.360 nan 0.000 0.453 12 F N 1.549 121.416 119.950 -0.137 0.000 2.113 12 F HA -0.104 4.423 4.527 0.000 0.000 0.297 12 F C 2.175 177.942 175.800 -0.054 0.000 1.103 12 F CA 1.332 59.312 58.000 -0.033 0.000 1.248 12 F CB -0.621 38.401 39.000 0.036 0.000 0.999 12 F HN -0.068 nan 8.300 nan 0.000 0.475 13 A N 0.799 123.354 122.820 -0.441 0.000 1.902 13 A HA -0.125 4.195 4.320 0.000 0.000 0.217 13 A C 2.375 179.687 177.584 -0.454 0.000 1.181 13 A CA 1.863 53.547 52.037 -0.590 0.000 0.623 13 A CB -1.171 17.432 19.000 -0.661 0.000 0.818 13 A HN 0.504 nan 8.150 nan 0.000 0.443 14 L N -1.055 120.000 121.223 -0.280 0.000 2.027 14 L HA -0.169 4.171 4.340 0.000 0.000 0.206 14 L C 2.631 179.437 176.870 -0.107 0.000 1.074 14 L CA 1.645 56.391 54.840 -0.157 0.000 0.745 14 L CB -0.608 41.430 42.059 -0.035 0.000 0.898 14 L HN 0.562 nan 8.230 nan 0.000 0.433 15 E N 0.521 120.686 120.200 -0.058 0.000 2.147 15 E HA -0.244 4.106 4.350 0.000 0.000 0.199 15 E C 1.237 177.805 176.600 -0.053 0.000 1.005 15 E CA 1.281 57.683 56.400 0.004 0.000 0.810 15 E CB 0.264 30.028 29.700 0.107 0.000 0.736 15 E HN 0.221 nan 8.360 nan 0.000 0.460 16 K N -0.003 120.291 120.400 -0.176 0.000 2.397 16 K HA 0.056 4.376 4.320 0.000 0.000 0.202 16 K C 0.096 176.523 176.600 -0.288 0.000 1.022 16 K CA 0.083 56.238 56.287 -0.220 0.000 1.141 16 K CB 0.877 33.202 32.500 -0.292 0.000 0.857 16 K HN 0.146 nan 8.250 nan 0.000 0.514 17 Q N -0.932 118.712 119.800 -0.260 0.000 2.452 17 Q HA -0.181 4.159 4.340 0.000 0.000 0.248 17 Q C 1.199 176.964 176.000 -0.390 0.000 0.874 17 Q CA 0.803 56.465 55.803 -0.235 0.000 1.208 17 Q CB -2.790 25.867 28.738 -0.135 0.000 1.569 17 Q HN 0.136 nan 8.270 nan 0.000 0.579 18 V N -0.369 119.160 119.914 -0.642 0.000 2.358 18 V HA -0.098 4.022 4.120 0.000 0.000 0.246 18 V C 1.141 176.675 176.094 -0.935 0.000 1.047 18 V CA 1.840 63.557 62.300 -0.972 0.000 1.035 18 V CB -0.106 30.768 31.823 -1.581 0.000 0.658 18 V HN 0.371 nan 8.190 nan 0.000 0.452 19 L N 0.951 121.765 121.223 -0.682 0.000 2.313 19 L HA 0.512 4.852 4.340 0.000 0.000 0.283 19 L C -0.466 176.191 176.870 -0.355 0.000 1.013 19 L CA 0.018 54.570 54.840 -0.480 0.000 0.816 19 L CB 1.107 42.969 42.059 -0.328 0.000 1.236 19 L HN 0.023 nan 8.230 nan 0.000 0.419 20 K N 4.745 124.953 120.400 -0.320 0.000 2.375 20 K HA 0.581 4.901 4.320 0.000 0.000 0.249 20 K C -1.622 174.921 176.600 -0.095 0.000 0.942 20 K CA -0.465 55.747 56.287 -0.124 0.000 0.806 20 K CB 2.155 34.695 32.500 0.067 0.000 1.227 20 K HN 0.319 nan 8.250 nan 0.000 0.430 21 F N 0.415 120.589 119.950 0.373 0.000 2.482 21 F HA 0.659 5.186 4.527 -0.000 0.000 0.331 21 F C 0.854 176.865 175.800 0.353 0.000 1.115 21 F CA -0.108 58.147 58.000 0.425 0.000 0.955 21 F CB 2.183 41.337 39.000 0.256 0.000 1.136 21 F HN 0.769 nan 8.300 nan 0.000 0.452 22 G N 2.279 111.336 108.800 0.429 0.000 2.552 22 G HA2 0.363 4.323 3.960 0.000 0.000 0.137 22 G HA3 0.363 4.323 3.960 0.000 0.000 0.137 22 G C -1.797 172.919 174.900 -0.307 0.000 1.135 22 G CA -0.850 44.187 45.100 -0.105 0.000 1.047 22 G HN 0.588 nan 8.290 nan 0.000 0.501 23 E N -0.406 119.382 120.200 -0.687 0.000 2.191 23 E HA 0.705 5.055 4.350 0.000 0.000 0.263 23 E C -1.760 174.386 176.600 -0.757 0.000 0.881 23 E CA -0.764 55.360 56.400 -0.459 0.000 0.757 23 E CB 2.037 31.608 29.700 -0.216 0.000 1.147 23 E HN 0.286 nan 8.360 nan 0.000 0.414 24 F N 0.589 120.514 119.950 -0.042 0.000 2.601 24 F HA 0.390 4.917 4.527 0.000 0.000 0.309 24 F C -0.202 175.547 175.800 -0.085 0.000 1.089 24 F CA -0.901 57.033 58.000 -0.110 0.000 0.940 24 F CB 2.708 41.602 39.000 -0.177 0.000 1.273 24 F HN 0.254 nan 8.300 nan 0.000 0.450 25 T N 3.465 118.072 114.554 0.089 0.000 2.824 25 T HA 0.591 4.941 4.350 0.000 0.000 0.280 25 T C 0.166 174.888 174.700 0.036 0.000 0.995 25 T CA -0.552 61.575 62.100 0.045 0.000 1.009 25 T CB 1.044 69.918 68.868 0.010 0.000 0.955 25 T HN 0.338 nan 8.240 nan 0.000 0.452 31 K N 0.817 121.244 120.400 0.045 0.000 2.159 31 K HA 0.751 5.071 4.320 0.000 0.000 0.266 31 K C -0.651 175.999 176.600 0.083 0.000 0.975 31 K CA -0.701 55.620 56.287 0.057 0.000 0.865 31 K CB 1.914 34.438 32.500 0.039 0.000 1.087 31 K HN 0.411 nan 8.250 nan 0.000 0.446 32 S N 2.945 118.716 115.700 0.119 0.000 2.654 32 S HA 0.309 4.779 4.470 0.000 0.000 0.283 32 S C -1.786 172.973 174.600 0.265 0.000 1.180 32 S CA -1.451 56.841 58.200 0.154 0.000 1.021 32 S CB 1.454 64.667 63.200 0.022 0.000 1.018 32 S HN 0.637 nan 8.310 nan 0.000 0.532 33 P HA 0.087 nan 4.420 nan 0.000 0.235 33 P C -0.446 177.244 177.300 0.650 0.000 1.177 33 P CA 0.720 64.056 63.100 0.393 0.000 0.785 33 P CB -0.018 31.893 31.700 0.351 0.000 0.885 34 Y N -1.389 119.171 120.300 0.433 0.000 2.545 34 Y HA 0.738 5.288 4.550 0.000 0.000 0.348 34 Y C -1.717 174.204 175.900 0.034 0.000 1.002 34 Y CA -2.409 55.833 58.100 0.236 0.000 1.039 34 Y CB 0.950 39.453 38.460 0.072 0.000 1.271 34 Y HN -0.246 nan 8.280 nan 0.000 0.467 35 F N 4.305 123.865 119.950 -0.650 0.000 2.565 35 F HA 0.722 5.249 4.527 0.000 0.000 0.313 35 F C -2.329 173.245 175.800 -0.376 0.000 1.091 35 F CA -2.183 55.327 58.000 -0.816 0.000 0.915 35 F CB 1.786 39.908 39.000 -1.463 0.000 1.208 35 F HN 0.592 nan 8.300 nan 0.000 0.453 36 F N 6.088 125.423 119.950 -1.025 0.000 2.562 36 F HA 0.437 4.964 4.527 0.000 0.000 0.319 36 F C -1.497 173.746 175.800 -0.929 0.000 1.154 36 F CA -0.475 57.078 58.000 -0.746 0.000 0.931 36 F CB 1.065 39.907 39.000 -0.263 0.000 1.198 36 F HN 0.502 nan 8.300 nan 0.000 0.444 37 N N 4.405 122.391 118.700 -1.190 0.000 2.609 37 N HA 0.399 5.139 4.740 0.000 0.000 0.268 37 N C 0.239 175.326 175.510 -0.706 0.000 1.106 37 N CA 0.231 52.828 53.050 -0.755 0.000 0.823 37 N CB 1.634 39.738 38.487 -0.638 0.000 1.263 37 N HN 0.680 nan 8.380 nan 0.000 0.533 38 A N 2.328 124.902 122.820 -0.410 0.000 2.032 38 A HA -0.039 4.281 4.320 0.000 0.000 0.221 38 A C 2.014 179.511 177.584 -0.145 0.000 1.165 38 A CA 1.842 53.762 52.037 -0.194 0.000 0.645 38 A CB -1.033 18.148 19.000 0.300 0.000 0.807 38 A HN 0.685 nan 8.150 nan 0.000 0.453 39 G N 0.230 108.950 108.800 -0.133 0.000 2.545 39 G HA2 -0.276 3.684 3.960 0.000 0.000 0.222 39 G HA3 -0.276 3.684 3.960 0.000 0.000 0.222 39 G C 1.362 176.188 174.900 -0.124 0.000 1.126 39 G CA 1.166 46.217 45.100 -0.082 0.000 0.754 39 G HN 0.518 nan 8.290 nan 0.000 0.583 40 L N -0.257 120.797 121.223 -0.282 0.000 2.549 40 L HA 0.122 4.462 4.340 0.000 0.000 0.229 40 L C 0.482 177.204 176.870 -0.247 0.000 1.158 40 L CA -0.305 54.363 54.840 -0.287 0.000 0.842 40 L CB -0.218 41.613 42.059 -0.380 0.000 0.952 40 L HN 0.029 nan 8.230 nan 0.000 0.452 41 F N 1.834 121.717 119.950 -0.111 0.000 2.652 41 F HA 0.066 4.593 4.527 0.000 0.000 0.352 41 F C 1.058 176.865 175.800 0.012 0.000 1.259 41 F CA -0.697 57.277 58.000 -0.042 0.000 1.249 41 F CB -0.626 38.395 39.000 0.034 0.000 1.628 41 F HN 0.219 nan 8.300 nan 0.000 0.654 42 N N -1.059 117.732 118.700 0.153 0.000 2.238 42 N HA 0.055 4.795 4.740 0.000 0.000 0.235 42 N C 0.084 175.644 175.510 0.083 0.000 1.209 42 N CA -0.130 52.976 53.050 0.094 0.000 0.879 42 N CB -0.139 38.369 38.487 0.035 0.000 1.136 42 N HN 0.284 nan 8.380 nan 0.000 0.517 43 T N -5.454 109.168 114.554 0.114 0.000 2.927 43 T HA 0.642 4.992 4.350 0.000 0.000 0.286 43 T C 1.197 175.955 174.700 0.097 0.000 1.040 43 T CA -0.329 61.826 62.100 0.091 0.000 1.010 43 T CB 1.474 70.399 68.868 0.095 0.000 1.177 43 T HN -0.036 nan 8.240 nan 0.000 0.546 44 G N -0.084 108.757 108.800 0.069 0.000 2.402 44 G HA2 -0.128 3.832 3.960 0.000 0.000 0.216 44 G HA3 -0.128 3.832 3.960 0.000 0.000 0.216 44 G C 1.511 176.448 174.900 0.062 0.000 1.162 44 G CA 0.576 45.709 45.100 0.055 0.000 0.777 44 G HN 0.822 nan 8.290 nan 0.000 0.539 45 R N 0.274 120.818 120.500 0.072 0.000 2.096 45 R HA -0.091 4.249 4.340 0.000 0.000 0.235 45 R C 1.976 178.342 176.300 0.111 0.000 1.127 45 R CA 1.710 57.851 56.100 0.068 0.000 0.968 45 R CB -0.194 30.151 30.300 0.074 0.000 0.861 45 R HN 0.209 nan 8.270 nan 0.000 0.440 46 D N 0.416 120.941 120.400 0.209 0.000 2.097 46 D HA -0.156 4.484 4.640 0.000 0.000 0.195 46 D C 1.890 178.319 176.300 0.214 0.000 0.989 46 D CA 1.124 55.346 54.000 0.371 0.000 0.827 46 D CB -0.162 40.884 40.800 0.411 0.000 0.966 46 D HN 0.239 nan 8.370 nan 0.000 0.456 47 L N 0.446 121.752 121.223 0.138 0.000 2.083 47 L HA -0.145 4.195 4.340 0.000 0.000 0.209 47 L C 2.424 179.314 176.870 0.034 0.000 1.083 47 L CA 1.078 55.967 54.840 0.083 0.000 0.752 47 L CB -0.359 41.735 42.059 0.058 0.000 0.899 47 L HN -0.012 nan 8.230 nan 0.000 0.433 48 A N 0.246 123.070 122.820 0.008 0.000 1.855 48 A HA -0.200 4.120 4.320 0.000 0.000 0.215 48 A C 2.386 179.899 177.584 -0.118 0.000 1.191 48 A CA 1.515 53.530 52.037 -0.037 0.000 0.613 48 A CB -0.454 18.525 19.000 -0.036 0.000 0.829 48 A HN 0.299 nan 8.150 nan 0.000 0.442 49 R N -1.168 119.210 120.500 -0.202 0.000 2.096 49 R HA -0.086 4.254 4.340 0.000 0.000 0.235 49 R C 2.100 178.236 176.300 -0.273 0.000 1.127 49 R CA 1.354 57.184 56.100 -0.451 0.000 0.968 49 R CB -0.522 29.274 30.300 -0.840 0.000 0.861 49 R HN 0.476 nan 8.270 nan 0.000 0.440 50 L N 0.425 121.648 121.223 0.000 0.000 2.046 50 L HA -0.027 4.313 4.340 0.000 0.000 0.208 50 L C 2.161 179.191 176.870 0.268 0.000 1.077 50 L CA 2.061 57.044 54.840 0.238 0.000 0.747 50 L CB -0.924 41.221 42.059 0.143 0.000 0.896 50 L HN 0.191 nan 8.230 nan 0.000 0.432 51 G N -0.821 108.053 108.800 0.124 0.000 2.446 51 G HA2 -0.280 3.680 3.960 0.000 0.000 0.217 51 G HA3 -0.280 3.680 3.960 0.000 0.000 0.217 51 G C 1.754 176.696 174.900 0.071 0.000 1.168 51 G CA 0.825 45.987 45.100 0.104 0.000 0.771 51 G HN 0.384 nan 8.290 nan 0.000 0.551 52 R N -0.804 119.653 120.500 -0.072 0.000 2.096 52 R HA -0.028 4.312 4.340 0.000 0.000 0.235 52 R C 2.374 178.570 176.300 -0.174 0.000 1.127 52 R CA 1.192 57.190 56.100 -0.171 0.000 0.968 52 R CB -0.428 29.618 30.300 -0.423 0.000 0.861 52 R HN 0.392 nan 8.270 nan 0.000 0.440 53 F N -0.609 119.322 119.950 -0.031 0.000 2.113 53 F HA -0.150 4.377 4.527 0.000 0.000 0.297 53 F C 2.033 177.715 175.800 -0.196 0.000 1.103 53 F CA 1.033 58.981 58.000 -0.087 0.000 1.248 53 F CB -0.905 38.078 39.000 -0.029 0.000 0.999 53 F HN -0.044 nan 8.300 nan 0.000 0.475 54 Y N -0.076 120.240 120.300 0.027 0.000 2.165 54 Y HA -0.235 4.315 4.550 -0.000 0.000 0.286 54 Y C 2.538 178.363 175.900 -0.125 0.000 1.155 54 Y CA 1.331 59.391 58.100 -0.067 0.000 1.164 54 Y CB -0.915 37.517 38.460 -0.047 0.000 0.978 54 Y HN 0.032 nan 8.280 nan 0.000 0.513 55 A N -0.080 122.768 122.820 0.047 0.000 1.902 55 A HA -0.179 4.141 4.320 0.000 0.000 0.217 55 A C 2.409 179.825 177.584 -0.279 0.000 1.181 55 A CA 1.823 53.804 52.037 -0.093 0.000 0.623 55 A CB -1.242 17.755 19.000 -0.005 0.000 0.818 55 A HN 0.423 nan 8.150 nan 0.000 0.443 56 A N -0.347 122.309 122.820 -0.273 0.000 1.969 56 A HA 0.203 4.523 4.320 0.000 0.000 0.218 56 A C 2.443 179.555 177.584 -0.787 0.000 1.169 56 A CA 1.936 53.664 52.037 -0.515 0.000 0.635 56 A CB -0.821 17.803 19.000 -0.627 0.000 0.810 56 A HN 0.996 nan 8.150 nan 0.000 0.445 57 A N -0.431 122.001 122.820 -0.647 0.000 1.897 57 A HA 0.073 4.393 4.320 0.000 0.000 0.215 57 A C 2.153 179.641 177.584 -0.161 0.000 1.181 57 A CA 1.236 53.051 52.037 -0.370 0.000 0.620 57 A CB -0.515 18.376 19.000 -0.183 0.000 0.821 57 A HN 0.442 nan 8.150 nan 0.000 0.443 58 L N -0.462 120.681 121.223 -0.134 0.000 2.017 58 L HA -0.178 4.162 4.340 0.000 0.000 0.208 58 L C 2.551 179.406 176.870 -0.025 0.000 1.073 58 L CA 1.316 56.129 54.840 -0.045 0.000 0.745 58 L CB -0.404 41.652 42.059 -0.006 0.000 0.894 58 L HN 0.258 nan 8.230 nan 0.000 0.432 59 V N -0.353 119.487 119.914 -0.122 0.000 2.427 59 V HA -0.296 3.824 4.120 0.000 0.000 0.248 59 V C 2.134 178.209 176.094 -0.032 0.000 1.051 59 V CA 1.974 64.217 62.300 -0.095 0.000 1.048 59 V CB -0.493 31.210 31.823 -0.200 0.000 0.666 59 V HN 0.505 nan 8.190 nan 0.000 0.456 60 D N 0.606 120.979 120.400 -0.045 0.000 2.117 60 D HA -0.178 4.462 4.640 0.000 0.000 0.197 60 D C 2.362 178.695 176.300 0.056 0.000 0.987 60 D CA 1.685 55.713 54.000 0.047 0.000 0.829 60 D CB -0.158 40.725 40.800 0.138 0.000 0.961 60 D HN 0.506 nan 8.370 nan 0.000 0.460 61 S N -0.854 114.871 115.700 0.041 0.000 2.400 61 S HA -0.048 4.422 4.470 0.000 0.000 0.232 61 S C 2.048 176.680 174.600 0.052 0.000 1.025 61 S CA 1.635 59.864 58.200 0.048 0.000 0.993 61 S CB -0.845 62.379 63.200 0.041 0.000 0.808 61 S HN 0.611 nan 8.310 nan 0.000 0.478 62 G N 0.815 109.647 108.800 0.053 0.000 2.168 62 G HA2 -0.267 3.693 3.960 0.000 0.000 0.263 62 G HA3 -0.267 3.693 3.960 0.000 0.000 0.263 62 G C 0.056 174.998 174.900 0.070 0.000 0.977 62 G CA 0.384 45.515 45.100 0.052 0.000 0.659 62 G HN 0.656 nan 8.290 nan 0.000 0.533 63 I N 1.243 121.875 120.570 0.103 0.000 2.471 63 I HA 0.222 4.392 4.170 0.000 0.000 0.286 63 I C 0.908 177.153 176.117 0.213 0.000 1.079 63 I CA -0.175 61.206 61.300 0.134 0.000 1.398 63 I CB 0.972 39.048 38.000 0.128 0.000 1.403 63 I HN 0.309 nan 8.210 nan 0.000 0.530 64 E N 7.624 127.907 120.200 0.139 0.000 2.331 64 E HA 0.423 4.773 4.350 0.000 0.000 0.272 64 E C -1.385 175.338 176.600 0.205 0.000 1.036 64 E CA -0.445 56.001 56.400 0.077 0.000 0.864 64 E CB 0.900 30.604 29.700 0.006 0.000 1.035 64 E HN 0.423 nan 8.360 nan 0.000 0.408 65 F N 1.224 121.177 119.950 0.005 0.000 2.668 65 F HA 0.413 4.940 4.527 0.000 0.000 0.309 65 F C -0.370 175.436 175.800 0.011 0.000 1.117 65 F CA -1.005 57.000 58.000 0.009 0.000 0.951 65 F CB 1.124 40.133 39.000 0.015 0.000 1.323 65 F HN 0.260 nan 8.300 nan 0.000 0.451 66 D N 0.726 121.213 120.400 0.144 0.000 2.388 66 D HA 0.218 4.858 4.640 0.000 0.000 0.208 66 D C -0.171 176.219 176.300 0.151 0.000 1.035 66 D CA 0.912 54.944 54.000 0.054 0.000 0.875 66 D CB 1.572 42.398 40.800 0.042 0.000 0.984 66 D HN 0.238 nan 8.370 nan 0.000 0.508 67 V N 1.514 121.608 119.914 0.299 0.000 2.808 67 V HA 0.277 4.397 4.120 0.000 0.000 0.308 67 V C -0.967 175.336 176.094 0.347 0.000 1.099 67 V CA -1.003 61.465 62.300 0.281 0.000 0.920 67 V CB 2.935 34.856 31.823 0.163 0.000 1.014 67 V HN -0.120 nan 8.190 nan 0.000 0.425 68 L N 4.472 125.887 121.223 0.320 0.000 2.264 68 L HA 0.662 5.002 4.340 0.000 0.000 0.289 68 L C -1.002 175.995 176.870 0.212 0.000 1.044 68 L CA 0.065 55.009 54.840 0.173 0.000 0.807 68 L CB 0.762 42.926 42.059 0.176 0.000 1.192 68 L HN 0.619 nan 8.230 nan 0.000 0.425 69 F N 3.843 123.785 119.950 -0.014 0.000 2.520 69 F HA 0.779 5.307 4.527 0.000 0.000 0.322 69 F C 0.271 176.061 175.800 -0.017 0.000 1.103 69 F CA -0.546 57.448 58.000 -0.010 0.000 0.926 69 F CB 1.892 40.864 39.000 -0.046 0.000 1.154 69 F HN 0.507 nan 8.300 nan 0.000 0.453 70 G N 5.653 114.045 108.800 -0.680 0.000 2.605 70 G HA2 0.556 4.516 3.960 0.000 0.000 0.304 70 G HA3 0.556 4.516 3.960 0.000 0.000 0.304 70 G C -3.255 171.265 174.900 -0.634 0.000 1.333 70 G CA -1.824 43.002 45.100 -0.455 0.000 0.973 70 G HN 0.372 nan 8.290 nan 0.000 0.507 71 P HA 0.314 nan 4.420 nan 0.000 0.275 71 P C 0.251 177.446 177.300 -0.176 0.000 1.227 71 P CA -0.171 62.834 63.100 -0.159 0.000 0.781 71 P CB 1.156 32.875 31.700 0.031 0.000 0.906 72 A N 3.012 125.713 122.820 -0.197 0.000 2.520 72 A HA 0.092 4.412 4.320 0.000 0.000 0.245 72 A C 0.029 177.459 177.584 -0.257 0.000 1.072 72 A CA 0.463 52.285 52.037 -0.359 0.000 0.761 72 A CB -0.571 18.096 19.000 -0.556 0.000 1.004 72 A HN 0.626 nan 8.150 nan 0.000 0.499 73 Y N 1.078 121.361 120.300 -0.028 0.000 2.559 73 Y HA 0.068 4.618 4.550 0.000 0.000 0.279 73 Y C 2.059 177.906 175.900 -0.087 0.000 1.117 73 Y CA 0.866 58.929 58.100 -0.062 0.000 1.263 73 Y CB 0.190 38.626 38.460 -0.041 0.000 1.230 73 Y HN 0.671 nan 8.280 nan 0.000 0.528 74 K N -0.021 120.443 120.400 0.107 0.000 2.360 74 K HA -0.070 4.250 4.320 0.000 0.000 0.201 74 K C 2.060 178.647 176.600 -0.022 0.000 1.046 74 K CA 1.036 57.350 56.287 0.045 0.000 0.945 74 K CB -0.315 32.221 32.500 0.059 0.000 0.750 74 K HN 0.370 nan 8.250 nan 0.000 0.464 75 G N 1.057 109.818 108.800 -0.066 0.000 2.511 75 G HA2 -0.115 3.845 3.960 0.000 0.000 0.217 75 G HA3 -0.115 3.845 3.960 0.000 0.000 0.217 75 G C 1.407 176.193 174.900 -0.191 0.000 1.133 75 G CA 0.093 45.115 45.100 -0.130 0.000 0.792 75 G HN 0.116 nan 8.290 nan 0.000 0.539 76 I N 1.506 121.943 120.570 -0.223 0.000 2.202 76 I HA -0.070 4.100 4.170 0.000 0.000 0.242 76 I C -0.047 175.924 176.117 -0.243 0.000 1.091 76 I CA 0.879 61.967 61.300 -0.354 0.000 1.368 76 I CB -0.895 36.753 38.000 -0.586 0.000 1.058 76 I HN 0.092 nan 8.210 nan 0.000 0.410 77 P HA -0.101 nan 4.420 nan 0.000 0.219 77 P C 1.882 179.112 177.300 -0.116 0.000 1.150 77 P CA 1.305 64.337 63.100 -0.113 0.000 0.814 77 P CB -0.055 31.609 31.700 -0.059 0.000 0.787 78 I N 0.556 121.036 120.570 -0.150 0.000 2.142 78 I HA -0.174 3.996 4.170 0.000 0.000 0.240 78 I C 2.459 178.414 176.117 -0.270 0.000 1.078 78 I CA 1.592 62.737 61.300 -0.258 0.000 1.343 78 I CB -1.950 35.826 38.000 -0.373 0.000 1.046 78 I HN -0.071 nan 8.210 nan 0.000 0.405 79 A N 0.430 123.132 122.820 -0.198 0.000 1.933 79 A HA -0.184 4.136 4.320 0.000 0.000 0.218 79 A C 2.434 179.980 177.584 -0.063 0.000 1.175 79 A CA 2.357 54.334 52.037 -0.101 0.000 0.628 79 A CB -1.057 17.937 19.000 -0.010 0.000 0.814 79 A HN 0.438 nan 8.150 nan 0.000 0.444 80 T N -1.042 113.459 114.554 -0.089 0.000 2.674 80 T HA -0.145 4.205 4.350 0.000 0.000 0.265 80 T C 2.121 176.731 174.700 -0.150 0.000 1.039 80 T CA 2.019 64.014 62.100 -0.174 0.000 1.150 80 T CB -0.618 68.163 68.868 -0.146 0.000 0.864 80 T HN 0.560 nan 8.240 nan 0.000 0.427 81 T N 0.987 115.478 114.554 -0.105 0.000 2.821 81 T HA -0.108 4.242 4.350 0.000 0.000 0.267 81 T C 2.108 176.783 174.700 -0.042 0.000 1.046 81 T CA 1.745 63.806 62.100 -0.064 0.000 1.139 81 T CB -0.747 68.103 68.868 -0.031 0.000 0.871 81 T HN 0.398 nan 8.240 nan 0.000 0.454 82 T N 1.598 116.113 114.554 -0.064 0.000 2.746 82 T HA 0.039 4.389 4.350 0.000 0.000 0.267 82 T C 2.243 176.943 174.700 -0.000 0.000 1.039 82 T CA 1.233 63.320 62.100 -0.021 0.000 1.142 82 T CB -0.626 68.196 68.868 -0.077 0.000 0.866 82 T HN 0.471 nan 8.240 nan 0.000 0.444 83 A N 0.981 123.780 122.820 -0.034 0.000 1.930 83 A HA -0.022 4.298 4.320 0.000 0.000 0.217 83 A C 2.578 180.140 177.584 -0.036 0.000 1.175 83 A CA 1.171 53.196 52.037 -0.021 0.000 0.627 83 A CB -0.980 17.975 19.000 -0.075 0.000 0.815 83 A HN 0.350 nan 8.150 nan 0.000 0.443 84 V N -0.102 119.771 119.914 -0.069 0.000 2.332 84 V HA -0.272 3.848 4.120 0.000 0.000 0.248 84 V C 3.028 179.117 176.094 -0.009 0.000 1.055 84 V CA 1.998 64.262 62.300 -0.060 0.000 1.038 84 V CB -1.176 30.606 31.823 -0.068 0.000 0.651 84 V HN 0.613 nan 8.190 nan 0.000 0.450 85 A N -0.484 122.369 122.820 0.056 0.000 1.969 85 A HA -0.099 4.221 4.320 0.000 0.000 0.218 85 A C 2.201 179.923 177.584 0.230 0.000 1.169 85 A CA 1.493 53.636 52.037 0.177 0.000 0.635 85 A CB -0.449 18.650 19.000 0.166 0.000 0.810 85 A HN 0.507 nan 8.150 nan 0.000 0.445 86 L N -0.791 120.529 121.223 0.162 0.000 2.017 86 L HA -0.195 4.145 4.340 0.000 0.000 0.208 86 L C 3.102 180.040 176.870 0.114 0.000 1.073 86 L CA 1.173 56.117 54.840 0.174 0.000 0.745 86 L CB -0.524 41.595 42.059 0.101 0.000 0.894 86 L HN 0.427 nan 8.230 nan 0.000 0.432 87 A N -0.333 122.505 122.820 0.030 0.000 1.873 87 A HA -0.202 4.118 4.320 0.000 0.000 0.215 87 A C 1.931 179.465 177.584 -0.084 0.000 1.186 87 A CA 1.946 53.969 52.037 -0.022 0.000 0.616 87 A CB -0.448 18.525 19.000 -0.044 0.000 0.823 87 A HN 0.338 nan 8.150 nan 0.000 0.442 88 D N -1.535 118.761 120.400 -0.172 0.000 2.213 88 D HA -0.022 4.618 4.640 0.000 0.000 0.205 88 D C 1.358 177.337 176.300 -0.536 0.000 0.961 88 D CA 0.977 54.747 54.000 -0.383 0.000 0.853 88 D CB -0.167 40.307 40.800 -0.543 0.000 0.967 88 D HN 0.604 nan 8.370 nan 0.000 0.496 89 H N -1.484 117.528 119.070 -0.096 0.000 2.874 89 H HA 0.189 4.745 4.556 -0.000 0.000 0.264 89 H C 0.759 175.814 175.328 -0.456 0.000 1.007 89 H CA 0.374 56.264 56.048 -0.263 0.000 1.207 89 H CB 0.774 30.343 29.762 -0.321 0.000 1.487 89 H HN 0.307 nan 8.280 nan 0.000 0.505 90 H N -0.063 119.031 119.070 0.039 0.000 2.923 90 H HA 0.050 4.606 4.556 0.000 0.000 0.268 90 H C -0.065 175.257 175.328 -0.008 0.000 1.148 90 H CA -0.041 56.018 56.048 0.017 0.000 1.146 90 H CB 1.278 31.052 29.762 0.019 0.000 1.607 90 H HN 0.119 nan 8.280 nan 0.000 0.566 91 D N 1.515 121.941 120.400 0.043 0.000 2.701 91 D HA -0.161 4.479 4.640 0.000 0.000 0.235 91 D C -0.768 175.547 176.300 0.025 0.000 1.155 91 D CA 0.326 54.332 54.000 0.011 0.000 0.649 91 D CB -1.212 39.586 40.800 -0.003 0.000 1.050 91 D HN 0.085 nan 8.370 nan 0.000 0.425 92 V N 1.443 121.384 119.914 0.044 0.000 2.378 92 V HA 0.288 4.408 4.120 0.000 0.000 0.288 92 V C 0.135 176.234 176.094 0.008 0.000 1.016 92 V CA -0.796 61.512 62.300 0.014 0.000 0.840 92 V CB 1.881 33.711 31.823 0.012 0.000 0.994 92 V HN 0.099 nan 8.190 nan 0.000 0.431 93 D N 3.367 123.761 120.400 -0.010 0.000 2.493 93 D HA 0.219 4.859 4.640 0.000 0.000 0.235 93 D C 0.050 176.355 176.300 0.007 0.000 1.117 93 D CA 0.104 54.103 54.000 -0.002 0.000 0.930 93 D CB 1.128 41.924 40.800 -0.007 0.000 1.010 93 D HN 0.515 nan 8.370 nan 0.000 0.514 94 T N 2.923 117.500 114.554 0.039 0.000 2.845 94 T HA 0.528 4.878 4.350 0.000 0.000 0.288 94 T C -2.334 172.445 174.700 0.133 0.000 0.980 94 T CA -1.780 60.367 62.100 0.078 0.000 1.071 94 T CB 0.884 69.856 68.868 0.174 0.000 0.941 94 T HN 0.148 nan 8.240 nan 0.000 0.487 95 P HA 0.257 nan 4.420 nan 0.000 0.272 95 P C -1.520 175.946 177.300 0.278 0.000 1.223 95 P CA -0.101 63.105 63.100 0.177 0.000 0.784 95 P CB 0.166 31.935 31.700 0.115 0.000 0.923 96 Y N 1.019 121.373 120.300 0.089 0.000 2.581 96 Y HA 0.727 5.277 4.550 0.000 0.000 0.345 96 Y C -1.073 174.886 175.900 0.098 0.000 1.036 96 Y CA -1.694 56.469 58.100 0.105 0.000 1.042 96 Y CB 0.884 39.397 38.460 0.088 0.000 1.289 96 Y HN 0.825 nan 8.280 nan 0.000 0.471 97 C N 1.875 120.979 119.300 -0.325 0.000 3.306 97 C HA 0.936 5.396 4.460 0.000 0.000 0.335 97 C C -1.515 173.234 174.990 -0.402 0.000 1.382 97 C CA -1.125 57.582 59.018 -0.519 0.000 1.254 97 C CB 0.742 28.389 27.740 -0.156 0.000 1.555 97 C HN 1.448 nan 8.230 nan 0.000 0.463 98 F N 0.181 119.822 119.950 -0.515 0.000 2.686 98 F HA 0.777 5.304 4.527 -0.000 0.000 0.311 98 F C -0.831 174.807 175.800 -0.269 0.000 1.128 98 F CA -0.809 56.764 58.000 -0.712 0.000 0.946 98 F CB 0.951 39.623 39.000 -0.547 0.000 1.336 98 F HN 0.926 nan 8.300 nan 0.000 0.457 99 N N 0.909 119.584 118.700 -0.041 0.000 2.477 99 N HA 0.534 5.274 4.740 0.000 0.000 0.284 99 N C -1.265 174.261 175.510 0.026 0.000 1.182 99 N CA -0.818 52.254 53.050 0.036 0.000 0.949 99 N CB 1.782 40.376 38.487 0.179 0.000 1.204 99 N HN 0.816 nan 8.380 nan 0.000 0.526 100 R N -0.006 120.483 120.500 -0.018 0.000 2.643 100 R HA 0.396 4.736 4.340 0.000 0.000 0.272 100 R C 0.241 176.511 176.300 -0.049 0.000 0.995 100 R CA -0.845 55.241 56.100 -0.023 0.000 1.032 100 R CB 1.196 31.493 30.300 -0.004 0.000 1.126 100 R HN 0.497 nan 8.270 nan 0.000 0.505 112 L N 0.842 122.004 121.223 -0.102 0.000 2.409 112 L HA 0.732 5.072 4.340 0.000 0.000 0.262 112 L C -0.737 175.955 176.870 -0.297 0.000 0.992 112 L CA -1.056 53.681 54.840 -0.172 0.000 0.817 112 L CB 2.337 44.331 42.059 -0.107 0.000 1.350 112 L HN 0.206 nan 8.230 nan 0.000 0.411 113 V N 1.221 120.789 119.914 -0.577 0.000 2.604 113 V HA 0.891 5.011 4.120 0.000 0.000 0.305 113 V C 0.597 176.255 176.094 -0.726 0.000 1.043 113 V CA 0.594 62.475 62.300 -0.697 0.000 0.888 113 V CB 1.121 32.315 31.823 -1.049 0.000 0.995 113 V HN 1.071 nan 8.190 nan 0.000 0.429 114 G N 4.255 112.813 108.800 -0.404 0.000 2.848 114 G HA2 -0.199 3.761 3.960 0.000 0.000 0.246 114 G HA3 -0.199 3.761 3.960 0.000 0.000 0.246 114 G C 0.257 175.052 174.900 -0.175 0.000 1.374 114 G CA 0.205 45.130 45.100 -0.292 0.000 0.982 114 G HN 1.059 nan 8.290 nan 0.000 0.563 115 S N 0.830 116.429 115.700 -0.169 0.000 2.616 115 S HA 0.581 5.051 4.470 0.000 0.000 0.277 115 S C 0.464 175.026 174.600 -0.063 0.000 1.234 115 S CA -0.025 58.137 58.200 -0.063 0.000 1.028 115 S CB 0.616 63.819 63.200 0.006 0.000 0.988 115 S HN 0.583 nan 8.310 nan 0.000 0.522 116 K N 2.353 122.730 120.400 -0.037 0.000 2.436 116 K HA 0.147 4.467 4.320 0.000 0.000 0.275 116 K C -0.377 176.205 176.600 -0.029 0.000 0.999 116 K CA 0.013 56.277 56.287 -0.038 0.000 0.980 116 K CB 0.251 32.734 32.500 -0.029 0.000 0.919 116 K HN 0.547 nan 8.250 nan 0.000 0.484 117 L N 3.617 124.810 121.223 -0.050 0.000 2.415 117 L HA 0.080 4.420 4.340 0.000 0.000 0.269 117 L C 0.200 177.035 176.870 -0.059 0.000 1.244 117 L CA 0.288 55.085 54.840 -0.071 0.000 1.113 117 L CB -0.312 41.660 42.059 -0.145 0.000 1.352 117 L HN 0.651 nan 8.230 nan 0.000 0.433 118 E N 1.491 121.672 120.200 -0.030 0.000 2.266 118 E HA 0.581 4.931 4.350 0.000 0.000 0.268 118 E C 0.291 176.887 176.600 -0.007 0.000 0.879 118 E CA 0.069 56.456 56.400 -0.022 0.000 0.762 118 E CB 2.036 31.727 29.700 -0.015 0.000 1.199 118 E HN 0.511 nan 8.360 nan 0.000 0.422 119 G N 3.085 111.880 108.800 -0.009 0.000 2.525 119 G HA2 -0.286 3.675 3.960 0.000 0.000 0.248 119 G HA3 -0.286 3.675 3.960 0.000 0.000 0.248 119 G C -0.640 174.268 174.900 0.013 0.000 1.238 119 G CA -0.340 44.762 45.100 0.004 0.000 0.926 119 G HN 0.596 nan 8.290 nan 0.000 0.574 120 R N -0.286 120.237 120.500 0.039 0.000 2.267 120 R HA 0.448 4.788 4.340 0.000 0.000 0.319 120 R C -0.307 176.054 176.300 0.101 0.000 1.067 120 R CA -0.351 55.787 56.100 0.064 0.000 0.936 120 R CB 1.211 31.564 30.300 0.088 0.000 1.006 120 R HN 0.371 nan 8.270 nan 0.000 0.452 121 V N 5.158 125.102 119.914 0.050 0.000 2.370 121 V HA 0.211 4.331 4.120 0.000 0.000 0.283 121 V C -0.087 176.010 176.094 0.005 0.000 1.023 121 V CA -0.744 61.576 62.300 0.033 0.000 0.857 121 V CB 1.421 33.200 31.823 -0.072 0.000 0.985 121 V HN 0.641 nan 8.190 nan 0.000 0.443 122 M N 6.492 126.067 119.600 -0.042 0.000 2.080 122 M HA 0.484 4.964 4.480 0.000 0.000 0.350 122 M C -1.100 175.127 176.300 -0.122 0.000 1.173 122 M CA -0.150 55.011 55.300 -0.232 0.000 1.052 122 M CB 0.907 33.002 32.600 -0.843 0.000 1.577 122 M HN 0.615 nan 8.290 nan 0.000 0.455 123 L N 7.049 128.237 121.223 -0.059 0.000 2.275 123 L HA 0.742 5.082 4.340 0.000 0.000 0.288 123 L C -1.059 175.794 176.870 -0.028 0.000 1.046 123 L CA -0.780 54.081 54.840 0.034 0.000 0.805 123 L CB 0.903 42.988 42.059 0.043 0.000 1.193 123 L HN 0.696 nan 8.230 nan 0.000 0.426 124 V N 1.238 121.124 119.914 -0.048 0.000 2.555 124 V HA 0.723 4.843 4.120 0.000 0.000 0.302 124 V C -0.843 175.193 176.094 -0.097 0.000 1.038 124 V CA -0.584 61.659 62.300 -0.096 0.000 0.887 124 V CB 1.712 33.399 31.823 -0.225 0.000 0.991 124 V HN 0.720 nan 8.190 nan 0.000 0.434 125 D N 1.311 121.690 120.400 -0.034 0.000 2.664 125 D HA 0.282 4.922 4.640 0.000 0.000 0.292 125 D C 0.125 176.485 176.300 0.102 0.000 1.214 125 D CA 0.197 54.193 54.000 -0.006 0.000 0.932 125 D CB 2.670 43.486 40.800 0.026 0.000 1.420 125 D HN 0.733 nan 8.370 nan 0.000 0.471 126 D N -0.389 120.082 120.400 0.118 0.000 2.110 126 D HA -0.007 4.633 4.640 0.000 0.000 0.202 126 D C 0.721 177.137 176.300 0.193 0.000 0.975 126 D CA 0.862 54.992 54.000 0.217 0.000 0.839 126 D CB 0.348 41.256 40.800 0.180 0.000 0.996 126 D HN 0.082 nan 8.370 nan 0.000 0.464 127 V N -0.555 119.432 119.914 0.121 0.000 3.147 127 V HA 0.332 4.452 4.120 0.000 0.000 0.299 127 V C -1.509 174.623 176.094 0.063 0.000 1.302 127 V CA -1.057 61.293 62.300 0.083 0.000 1.015 127 V CB 2.265 34.136 31.823 0.080 0.000 1.086 127 V HN 0.098 nan 8.190 nan 0.000 0.437 128 I N 4.428 125.028 120.570 0.049 0.000 2.322 128 I HA 0.303 4.473 4.170 0.000 0.000 0.292 128 I C 0.697 176.843 176.117 0.048 0.000 1.060 128 I CA 0.390 61.721 61.300 0.052 0.000 1.309 128 I CB 1.428 39.459 38.000 0.051 0.000 1.415 128 I HN 0.760 nan 8.210 nan 0.000 0.492 135 R N 2.084 122.586 120.500 0.004 0.000 2.091 135 R HA -0.192 4.148 4.340 0.000 0.000 0.238 135 R C 1.665 177.955 176.300 -0.017 0.000 1.136 135 R CA 2.442 58.572 56.100 0.050 0.000 0.959 135 R CB -0.069 30.368 30.300 0.228 0.000 0.856 135 R HN 0.416 nan 8.270 nan 0.000 0.437 136 E N 0.186 120.387 120.200 0.002 0.000 2.070 136 E HA -0.215 4.135 4.350 0.000 0.000 0.197 136 E C 2.041 178.618 176.600 -0.038 0.000 1.004 136 E CA 1.937 58.336 56.400 -0.003 0.000 0.805 136 E CB -0.148 29.560 29.700 0.013 0.000 0.744 136 E HN 0.507 nan 8.360 nan 0.000 0.451 137 S N 1.004 116.683 115.700 -0.035 0.000 2.383 137 S HA -0.132 4.338 4.470 0.000 0.000 0.227 137 S C 2.050 176.491 174.600 -0.265 0.000 1.026 137 S CA 0.905 59.069 58.200 -0.060 0.000 0.981 137 S CB -0.152 63.167 63.200 0.199 0.000 0.818 137 S HN 0.082 nan 8.310 nan 0.000 0.472 138 M N 1.921 121.318 119.600 -0.338 0.000 2.108 138 M HA -0.031 4.449 4.480 0.000 0.000 0.261 138 M C 2.202 178.367 176.300 -0.225 0.000 1.066 138 M CA 1.399 56.436 55.300 -0.439 0.000 1.107 138 M CB -1.497 30.553 32.600 -0.918 0.000 1.356 138 M HN 0.469 nan 8.290 nan 0.000 0.406 139 E N 0.172 120.295 120.200 -0.127 0.000 2.150 139 E HA -0.123 4.227 4.350 0.000 0.000 0.193 139 E C 2.192 178.738 176.600 -0.091 0.000 0.985 139 E CA 0.797 57.163 56.400 -0.057 0.000 0.814 139 E CB -0.152 29.542 29.700 -0.010 0.000 0.752 139 E HN 0.453 nan 8.360 nan 0.000 0.466 140 L N 0.584 121.726 121.223 -0.134 0.000 2.093 140 L HA -0.175 4.165 4.340 0.000 0.000 0.208 140 L C 2.334 179.087 176.870 -0.196 0.000 1.085 140 L CA 0.808 55.557 54.840 -0.152 0.000 0.755 140 L CB -0.265 41.696 42.059 -0.164 0.000 0.904 140 L HN 0.162 nan 8.230 nan 0.000 0.435 141 I N -0.788 119.625 120.570 -0.261 0.000 2.142 141 I HA -0.274 3.896 4.170 0.000 0.000 0.240 141 I C 2.631 178.667 176.117 -0.136 0.000 1.078 141 I CA 1.005 62.161 61.300 -0.240 0.000 1.343 141 I CB -0.284 37.557 38.000 -0.265 0.000 1.046 141 I HN 0.304 nan 8.210 nan 0.000 0.405 142 Q N 0.766 120.504 119.800 -0.102 0.000 2.079 142 Q HA -0.086 4.254 4.340 0.000 0.000 0.200 142 Q C 2.398 178.370 176.000 -0.046 0.000 0.974 142 Q CA 1.774 57.546 55.803 -0.050 0.000 0.840 142 Q CB -0.845 27.887 28.738 -0.011 0.000 0.898 142 Q HN 0.540 nan 8.270 nan 0.000 0.430 143 A N 1.665 124.452 122.820 -0.055 0.000 1.940 143 A HA -0.178 4.142 4.320 0.000 0.000 0.219 143 A C 1.737 179.291 177.584 -0.050 0.000 1.176 143 A CA 1.531 53.541 52.037 -0.045 0.000 0.631 143 A CB -0.549 18.423 19.000 -0.047 0.000 0.814 143 A HN 0.409 nan 8.150 nan 0.000 0.446 144 N N -0.312 118.346 118.700 -0.069 0.000 2.461 144 N HA -0.004 4.736 4.740 0.000 0.000 0.188 144 N C -0.441 175.037 175.510 -0.053 0.000 1.134 144 N CA 0.623 53.634 53.050 -0.065 0.000 0.878 144 N CB 0.044 38.480 38.487 -0.085 0.000 0.972 144 N HN 0.461 nan 8.380 nan 0.000 0.456 145 K N -0.960 119.411 120.400 -0.047 0.000 3.281 145 K HA -0.176 4.144 4.320 0.000 0.000 0.295 145 K C 0.029 176.607 176.600 -0.037 0.000 1.233 145 K CA 0.410 56.677 56.287 -0.035 0.000 0.866 145 K CB -1.645 30.839 32.500 -0.026 0.000 1.265 145 K HN 0.252 nan 8.250 nan 0.000 0.482 146 A N 0.990 123.777 122.820 -0.054 0.000 2.240 146 A HA 0.400 4.720 4.320 0.000 0.000 0.292 146 A C -0.089 177.469 177.584 -0.043 0.000 1.121 146 A CA -0.257 51.749 52.037 -0.052 0.000 0.851 146 A CB 0.547 19.500 19.000 -0.078 0.000 1.167 146 A HN 0.195 nan 8.150 nan 0.000 0.503 147 D N -0.262 120.119 120.400 -0.032 0.000 2.375 147 D HA 0.409 5.049 4.640 0.000 0.000 0.247 147 D C -1.238 175.048 176.300 -0.023 0.000 1.061 147 D CA -0.378 53.612 54.000 -0.017 0.000 0.834 147 D CB 1.420 42.221 40.800 0.002 0.000 1.247 147 D HN 0.275 nan 8.370 nan 0.000 0.489 148 L N 3.561 124.770 121.223 -0.023 0.000 2.369 148 L HA 0.402 4.742 4.340 0.000 0.000 0.279 148 L C 0.757 177.629 176.870 0.003 0.000 1.108 148 L CA 0.238 55.059 54.840 -0.030 0.000 0.852 148 L CB 0.723 42.766 42.059 -0.027 0.000 1.169 148 L HN 0.504 nan 8.230 nan 0.000 0.452 149 A N 3.725 126.550 122.820 0.009 0.000 2.169 149 A HA 0.685 5.005 4.320 0.000 0.000 0.210 149 A C 0.855 178.454 177.584 0.024 0.000 1.168 149 A CA 0.657 52.715 52.037 0.035 0.000 0.813 149 A CB -0.276 18.772 19.000 0.080 0.000 0.861 149 A HN 1.014 nan 8.150 nan 0.000 0.481 150 G N -2.176 106.623 108.800 -0.003 0.000 2.340 150 G HA2 0.447 4.407 3.960 0.000 0.000 0.300 150 G HA3 0.447 4.407 3.960 0.000 0.000 0.300 150 G C -1.797 173.086 174.900 -0.029 0.000 1.488 150 G CA -0.086 45.009 45.100 -0.008 0.000 0.878 150 G HN 0.599 nan 8.290 nan 0.000 0.618 151 V N 0.574 120.481 119.914 -0.012 0.000 2.577 151 V HA 0.702 4.822 4.120 0.000 0.000 0.303 151 V C -0.782 175.316 176.094 0.006 0.000 1.042 151 V CA -0.743 61.553 62.300 -0.006 0.000 0.872 151 V CB 1.501 33.333 31.823 0.015 0.000 0.998 151 V HN 0.933 nan 8.190 nan 0.000 0.423 152 L N 7.292 128.524 121.223 0.016 0.000 2.333 152 L HA 0.900 5.240 4.340 0.000 0.000 0.280 152 L C -0.355 176.607 176.870 0.154 0.000 1.004 152 L CA -0.159 54.718 54.840 0.063 0.000 0.820 152 L CB 1.792 43.899 42.059 0.079 0.000 1.247 152 L HN 0.610 nan 8.230 nan 0.000 0.416 153 V N 2.231 122.215 119.914 0.117 0.000 3.074 153 V HA 0.865 4.985 4.120 0.000 0.000 0.314 153 V C 0.796 176.887 176.094 -0.005 0.000 1.117 153 V CA -0.047 62.340 62.300 0.145 0.000 1.014 153 V CB 1.081 32.944 31.823 0.067 0.000 1.057 153 V HN 0.850 nan 8.190 nan 0.000 0.438 154 A N 2.362 125.181 122.820 -0.000 0.000 1.898 154 A HA 0.319 4.639 4.320 0.000 0.000 0.216 154 A C 0.869 178.278 177.584 -0.291 0.000 1.181 154 A CA 1.987 53.880 52.037 -0.241 0.000 0.620 154 A CB -0.315 18.764 19.000 0.132 0.000 0.819 154 A HN 1.043 nan 8.150 nan 0.000 0.442 155 I N -1.100 119.314 120.570 -0.260 0.000 2.722 155 I HA 0.339 4.509 4.170 0.000 0.000 0.295 155 I C -2.241 173.755 176.117 -0.201 0.000 1.161 155 I CA -0.890 60.208 61.300 -0.336 0.000 1.032 155 I CB 2.259 39.818 38.000 -0.734 0.000 1.244 155 I HN 0.056 nan 8.210 nan 0.000 0.421 156 D N 6.508 126.820 120.400 -0.146 0.000 2.441 156 D HA 0.345 4.985 4.640 0.000 0.000 0.231 156 D C 0.701 176.964 176.300 -0.061 0.000 1.073 156 D CA -0.403 53.551 54.000 -0.077 0.000 0.850 156 D CB 1.241 42.009 40.800 -0.053 0.000 1.062 156 D HN 0.468 nan 8.370 nan 0.000 0.524 157 R N 2.438 122.925 120.500 -0.023 0.000 2.189 157 R HA -0.039 4.301 4.340 0.000 0.000 0.223 157 R C 0.275 176.597 176.300 0.037 0.000 1.092 157 R CA 0.327 56.450 56.100 0.039 0.000 0.989 157 R CB -0.182 30.174 30.300 0.093 0.000 0.876 157 R HN 0.613 nan 8.270 nan 0.000 0.457 158 Q N 0.599 120.409 119.800 0.017 0.000 2.463 158 Q HA -0.186 4.154 4.340 0.000 0.000 0.299 158 Q C -1.145 174.876 176.000 0.036 0.000 1.353 158 Q CA 0.859 56.674 55.803 0.019 0.000 0.828 158 Q CB -1.320 27.422 28.738 0.007 0.000 1.157 158 Q HN 0.513 nan 8.270 nan 0.000 0.436 159 E N 0.039 120.264 120.200 0.042 0.000 2.256 159 E HA 0.487 4.837 4.350 0.000 0.000 0.267 159 E C -0.417 176.203 176.600 0.035 0.000 0.892 159 E CA -0.892 55.536 56.400 0.046 0.000 0.775 159 E CB 1.933 31.669 29.700 0.060 0.000 1.207 159 E HN 0.045 nan 8.360 nan 0.000 0.420 166 S N 0.467 116.177 115.700 0.016 0.000 2.564 166 S HA 0.395 4.866 4.470 0.000 0.000 0.263 166 S C 1.383 175.997 174.600 0.024 0.000 1.378 166 S CA 0.292 58.505 58.200 0.022 0.000 0.996 166 S CB 0.423 63.637 63.200 0.024 0.000 0.881 166 S HN 1.800 nan 8.310 nan 0.000 0.555 167 A N 1.084 123.923 122.820 0.031 0.000 1.969 167 A HA 0.062 4.382 4.320 0.000 0.000 0.218 167 A C 2.111 179.723 177.584 0.047 0.000 1.169 167 A CA 1.175 53.236 52.037 0.040 0.000 0.635 167 A CB -0.841 18.185 19.000 0.044 0.000 0.810 167 A HN 0.827 nan 8.150 nan 0.000 0.445 168 I N -0.785 119.808 120.570 0.039 0.000 2.286 168 I HA -0.257 3.913 4.170 0.000 0.000 0.245 168 I C 2.626 178.767 176.117 0.039 0.000 1.104 168 I CA 1.253 62.578 61.300 0.041 0.000 1.397 168 I CB -0.328 37.690 38.000 0.029 0.000 1.072 168 I HN 0.433 nan 8.210 nan 0.000 0.417 169 Q N 0.109 119.925 119.800 0.027 0.000 2.230 169 Q HA -0.241 4.099 4.340 0.000 0.000 0.202 169 Q C 1.919 177.924 176.000 0.008 0.000 0.963 169 Q CA 1.162 56.975 55.803 0.017 0.000 0.866 169 Q CB -0.009 28.735 28.738 0.011 0.000 0.931 169 Q HN 0.350 nan 8.270 nan 0.000 0.452 170 E N 0.328 120.535 120.200 0.011 0.000 2.072 170 E HA -0.124 4.226 4.350 0.000 0.000 0.190 170 E C 1.804 178.395 176.600 -0.015 0.000 0.982 170 E CA 0.853 57.246 56.400 -0.012 0.000 0.803 170 E CB 0.037 29.737 29.700 0.000 0.000 0.755 170 E HN 0.086 nan 8.360 nan 0.000 0.453 171 V N 1.054 121.012 119.914 0.075 0.000 2.343 171 V HA -0.247 3.873 4.120 0.000 0.000 0.247 171 V C 2.075 178.266 176.094 0.162 0.000 1.051 171 V CA 2.264 64.690 62.300 0.210 0.000 1.036 171 V CB -0.534 31.429 31.823 0.234 0.000 0.654 171 V HN 0.314 nan 8.190 nan 0.000 0.451 172 E N -0.161 120.089 120.200 0.085 0.000 2.077 172 E HA -0.250 4.100 4.350 0.000 0.000 0.193 172 E C 2.422 179.031 176.600 0.015 0.000 0.989 172 E CA 1.328 57.765 56.400 0.061 0.000 0.800 172 E CB -0.194 29.529 29.700 0.039 0.000 0.746 172 E HN 0.477 nan 8.360 nan 0.000 0.452 173 R N 0.806 121.290 120.500 -0.028 0.000 2.090 173 R HA -0.126 4.214 4.340 0.000 0.000 0.228 173 R C 1.171 177.384 176.300 -0.145 0.000 1.110 173 R CA 1.590 57.651 56.100 -0.066 0.000 0.973 173 R CB 0.178 30.440 30.300 -0.063 0.000 0.869 173 R HN 0.048 nan 8.270 nan 0.000 0.440 174 D N -0.618 119.611 120.400 -0.285 0.000 2.213 174 D HA -0.061 4.579 4.640 0.000 0.000 0.205 174 D C 1.015 176.894 176.300 -0.702 0.000 0.961 174 D CA 1.022 54.669 54.000 -0.588 0.000 0.853 174 D CB 0.113 40.332 40.800 -0.968 0.000 0.967 174 D HN 0.265 nan 8.370 nan 0.000 0.496 175 F N -0.761 119.187 119.950 -0.004 0.000 2.724 175 F HA 0.330 4.857 4.527 0.000 0.000 0.306 175 F C 1.837 177.633 175.800 -0.007 0.000 1.100 175 F CA 0.156 58.151 58.000 -0.008 0.000 1.255 175 F CB 0.265 39.259 39.000 -0.009 0.000 1.072 175 F HN -0.008 nan 8.300 nan 0.000 0.589 176 G N 0.759 109.624 108.800 0.108 0.000 2.148 176 G HA2 -0.302 3.658 3.960 0.000 0.000 0.254 176 G HA3 -0.302 3.658 3.960 0.000 0.000 0.254 176 G C 0.277 175.219 174.900 0.071 0.000 0.981 176 G CA 0.068 45.207 45.100 0.066 0.000 0.670 176 G HN 0.600 nan 8.290 nan 0.000 0.528 177 C N -0.761 118.595 119.300 0.094 0.000 2.399 177 C HA 0.966 5.426 4.460 0.000 0.000 0.348 177 C C 0.971 175.995 174.990 0.056 0.000 1.183 177 C CA -0.598 58.460 59.018 0.067 0.000 2.023 177 C CB 1.393 29.171 27.740 0.063 0.000 2.361 177 C HN 1.798 nan 8.230 nan 0.000 0.521 178 A N 1.843 124.688 122.820 0.041 0.000 2.409 178 A HA 0.562 4.882 4.320 0.000 0.000 0.262 178 A C -0.134 177.469 177.584 0.031 0.000 1.113 178 A CA -0.240 51.817 52.037 0.033 0.000 0.790 178 A CB -0.019 18.997 19.000 0.028 0.000 1.046 178 A HN 1.180 nan 8.150 nan 0.000 0.496 179 V N 5.256 125.189 119.914 0.031 0.000 2.364 179 V HA 0.316 4.436 4.120 0.000 0.000 0.272 179 V C 0.368 176.471 176.094 0.015 0.000 1.036 179 V CA -0.045 62.272 62.300 0.027 0.000 0.880 179 V CB 0.189 32.033 31.823 0.035 0.000 0.991 179 V HN 0.751 nan 8.190 nan 0.000 0.460 180 I N 3.069 123.645 120.570 0.009 0.000 2.924 180 I HA 0.975 5.145 4.170 0.000 0.000 0.316 180 I C 0.174 176.283 176.117 -0.014 0.000 1.014 180 I CA -0.413 60.888 61.300 0.001 0.000 1.106 180 I CB 2.253 40.256 38.000 0.006 0.000 1.311 180 I HN 0.593 nan 8.210 nan 0.000 0.502 181 S N 1.709 117.388 115.700 -0.035 0.000 2.618 181 S HA 0.559 5.029 4.470 0.000 0.000 0.277 181 S C 0.401 174.930 174.600 -0.119 0.000 1.138 181 S CA -0.885 57.263 58.200 -0.087 0.000 0.844 181 S CB 1.689 64.832 63.200 -0.095 0.000 1.127 181 S HN 0.706 nan 8.310 nan 0.000 0.474 182 I N 0.586 121.002 120.570 -0.258 0.000 2.133 182 I HA 0.016 4.186 4.170 0.000 0.000 0.238 182 I C 0.685 176.695 176.117 -0.178 0.000 1.074 182 I CA 1.129 62.255 61.300 -0.290 0.000 1.342 182 I CB -0.215 37.307 38.000 -0.796 0.000 1.053 182 I HN 0.663 nan 8.210 nan 0.000 0.404 183 V N -2.302 117.486 119.914 -0.210 0.000 3.078 183 V HA 0.718 4.838 4.120 0.000 0.000 0.311 183 V C -0.400 175.626 176.094 -0.114 0.000 1.138 183 V CA -0.721 61.520 62.300 -0.099 0.000 1.007 183 V CB 1.673 33.506 31.823 0.016 0.000 1.045 183 V HN 0.236 nan 8.190 nan 0.000 0.432 184 S N 1.960 117.607 115.700 -0.089 0.000 2.715 184 S HA 0.631 5.101 4.470 0.000 0.000 0.307 184 S C 0.594 175.132 174.600 -0.103 0.000 1.119 184 S CA -0.210 57.934 58.200 -0.094 0.000 0.937 184 S CB 1.655 64.819 63.200 -0.061 0.000 1.150 184 S HN 1.361 nan 8.310 nan 0.000 0.521 185 L N 1.272 122.430 121.223 -0.109 0.000 2.129 185 L HA -0.033 4.307 4.340 0.000 0.000 0.212 185 L C 2.270 179.093 176.870 -0.079 0.000 1.087 185 L CA 2.359 57.116 54.840 -0.138 0.000 0.757 185 L CB -1.581 40.421 42.059 -0.095 0.000 0.896 185 L HN 0.947 nan 8.230 nan 0.000 0.434 186 T N -0.629 113.898 114.554 -0.045 0.000 2.746 186 T HA -0.162 4.188 4.350 0.000 0.000 0.267 186 T C 1.514 176.206 174.700 -0.012 0.000 1.039 186 T CA 1.494 63.581 62.100 -0.022 0.000 1.142 186 T CB -0.363 68.495 68.868 -0.016 0.000 0.866 186 T HN 0.428 nan 8.240 nan 0.000 0.444 187 D N 1.214 121.603 120.400 -0.019 0.000 2.149 187 D HA -0.042 4.598 4.640 0.000 0.000 0.198 187 D C 2.174 178.499 176.300 0.042 0.000 0.990 187 D CA 0.760 54.760 54.000 0.000 0.000 0.839 187 D CB -0.274 40.511 40.800 -0.024 0.000 0.948 187 D HN 0.335 nan 8.370 nan 0.000 0.460 188 L N 0.634 121.866 121.223 0.016 0.000 2.017 188 L HA -0.184 4.156 4.340 0.000 0.000 0.208 188 L C 2.645 179.588 176.870 0.122 0.000 1.073 188 L CA 0.881 55.771 54.840 0.084 0.000 0.745 188 L CB -0.609 41.457 42.059 0.011 0.000 0.894 188 L HN 0.116 nan 8.230 nan 0.000 0.432 189 I N -2.042 118.554 120.570 0.043 0.000 2.202 189 I HA -0.180 3.990 4.170 0.000 0.000 0.242 189 I C 2.278 178.409 176.117 0.022 0.000 1.091 189 I CA 1.799 63.109 61.300 0.017 0.000 1.368 189 I CB -1.345 36.654 38.000 -0.002 0.000 1.058 189 I HN -0.014 nan 8.210 nan 0.000 0.410 190 T N 0.295 114.870 114.554 0.034 0.000 2.699 190 T HA -0.266 4.084 4.350 0.000 0.000 0.268 190 T C 1.730 176.461 174.700 0.053 0.000 1.036 190 T CA 2.378 64.496 62.100 0.030 0.000 1.147 190 T CB -0.775 68.111 68.868 0.030 0.000 0.862 190 T HN 0.626 nan 8.240 nan 0.000 0.446 191 Y N 1.674 121.963 120.300 -0.017 0.000 2.181 191 Y HA -0.053 4.497 4.550 -0.000 0.000 0.288 191 Y C 1.957 177.845 175.900 -0.020 0.000 1.146 191 Y CA 1.067 59.163 58.100 -0.006 0.000 1.164 191 Y CB -0.499 37.973 38.460 0.020 0.000 0.982 191 Y HN 0.131 nan 8.280 nan 0.000 0.515 192 L N 0.093 121.260 121.223 -0.094 0.000 2.056 192 L HA -0.188 4.152 4.340 0.000 0.000 0.207 192 L C 2.386 179.134 176.870 -0.203 0.000 1.078 192 L CA 1.692 56.395 54.840 -0.228 0.000 0.749 192 L CB -0.598 41.359 42.059 -0.169 0.000 0.901 192 L HN 0.249 nan 8.230 nan 0.000 0.433 193 E N -0.044 120.082 120.200 -0.123 0.000 2.085 193 E HA -0.285 4.065 4.350 0.000 0.000 0.194 193 E C 2.160 178.696 176.600 -0.107 0.000 0.994 193 E CA 1.326 57.670 56.400 -0.094 0.000 0.801 193 E CB -0.095 29.573 29.700 -0.054 0.000 0.743 193 E HN 0.581 nan 8.360 nan 0.000 0.453 194 Q N 0.142 119.862 119.800 -0.134 0.000 2.389 194 Q HA -0.014 4.326 4.340 0.000 0.000 0.204 194 Q C 0.376 176.275 176.000 -0.168 0.000 0.944 194 Q CA 0.195 55.924 55.803 -0.123 0.000 0.908 194 Q CB 0.342 29.024 28.738 -0.094 0.000 1.002 194 Q HN 0.134 nan 8.270 nan 0.000 0.493 195 Q N 1.602 121.240 119.800 -0.271 0.000 2.465 195 Q HA 0.044 4.384 4.340 0.000 0.000 0.237 195 Q C 0.618 176.544 176.000 -0.123 0.000 1.288 195 Q CA 0.244 55.894 55.803 -0.254 0.000 0.888 195 Q CB -0.176 28.349 28.738 -0.356 0.000 1.570 195 Q HN 0.338 nan 8.270 nan 0.000 0.532 196 G N 2.957 111.722 108.800 -0.058 0.000 2.234 196 G HA2 -0.307 3.653 3.960 0.000 0.000 1.025 196 G HA3 -0.307 3.653 3.960 0.000 0.000 1.025 196 G C 0.535 175.430 174.900 -0.008 0.000 1.064 196 G CA 0.027 45.133 45.100 0.011 0.000 1.536 196 G HN 0.633 nan 8.290 nan 0.000 0.920 197 N N 0.423 119.120 118.700 -0.004 0.000 2.806 197 N HA 0.112 4.852 4.740 0.000 0.000 0.315 197 N C 1.221 176.658 175.510 -0.121 0.000 1.738 197 N CA -0.299 52.686 53.050 -0.109 0.000 0.993 197 N CB -0.331 38.038 38.487 -0.196 0.000 1.324 197 N HN 0.348 nan 8.380 nan 0.000 0.493 198 N N -0.313 118.398 118.700 0.019 0.000 2.096 198 N HA -0.185 4.555 4.740 0.000 0.000 0.195 198 N C 1.223 176.742 175.510 0.014 0.000 1.017 198 N CA 1.865 54.959 53.050 0.073 0.000 0.870 198 N CB -0.489 38.030 38.487 0.053 0.000 1.024 198 N HN 0.378 nan 8.380 nan 0.000 0.434 199 T N 0.818 115.353 114.554 -0.031 0.000 2.592 199 T HA -0.258 4.092 4.350 0.000 0.000 0.267 199 T C 1.714 176.382 174.700 -0.053 0.000 1.060 199 T CA 1.768 63.847 62.100 -0.035 0.000 1.167 199 T CB -0.401 68.439 68.868 -0.046 0.000 0.863 199 T HN 0.452 nan 8.240 nan 0.000 0.431 200 E N -0.055 120.065 120.200 -0.132 0.000 2.051 200 E HA -0.224 4.126 4.350 0.000 0.000 0.192 200 E C 2.251 178.784 176.600 -0.112 0.000 0.991 200 E CA 1.124 57.424 56.400 -0.167 0.000 0.799 200 E CB -0.063 29.457 29.700 -0.300 0.000 0.748 200 E HN 0.605 nan 8.360 nan 0.000 0.449 201 H N 0.766 119.833 119.070 -0.005 0.000 2.326 201 H HA -0.124 4.432 4.556 0.000 0.000 0.301 201 H C 2.406 177.737 175.328 0.005 0.000 1.081 201 H CA 1.268 57.313 56.048 -0.005 0.000 1.334 201 H CB -0.688 29.067 29.762 -0.012 0.000 1.385 201 H HN 0.259 nan 8.280 nan 0.000 0.504 202 L N 1.018 122.319 121.223 0.130 0.000 1.997 202 L HA -0.226 4.114 4.340 0.000 0.000 0.216 202 L C 2.302 179.212 176.870 0.066 0.000 1.074 202 L CA 1.756 56.644 54.840 0.080 0.000 0.763 202 L CB -0.070 42.020 42.059 0.052 0.000 0.890 202 L HN 0.176 nan 8.230 nan 0.000 0.434 203 E N -0.034 120.195 120.200 0.048 0.000 2.106 203 E HA -0.173 4.177 4.350 0.000 0.000 0.192 203 E C 2.144 178.781 176.600 0.061 0.000 0.984 203 E CA 1.208 57.633 56.400 0.042 0.000 0.806 203 E CB -0.199 29.513 29.700 0.020 0.000 0.750 203 E HN 0.682 nan 8.360 nan 0.000 0.458 204 A N 0.996 123.860 122.820 0.073 0.000 1.930 204 A HA -0.101 4.219 4.320 0.000 0.000 0.217 204 A C 2.556 180.214 177.584 0.122 0.000 1.175 204 A CA 1.090 53.184 52.037 0.094 0.000 0.627 204 A CB -0.451 18.605 19.000 0.094 0.000 0.815 204 A HN 0.118 nan 8.150 nan 0.000 0.443 205 V N -0.068 119.910 119.914 0.106 0.000 2.379 205 V HA -0.225 3.895 4.120 0.000 0.000 0.245 205 V C 2.417 178.605 176.094 0.156 0.000 1.044 205 V CA 2.185 64.556 62.300 0.118 0.000 1.036 205 V CB -0.628 31.240 31.823 0.075 0.000 0.664 205 V HN 0.516 nan 8.190 nan 0.000 0.453 206 K N 0.204 120.669 120.400 0.108 0.000 2.032 206 K HA -0.163 4.157 4.320 0.000 0.000 0.209 206 K C 2.313 178.966 176.600 0.088 0.000 1.048 206 K CA 1.569 57.908 56.287 0.087 0.000 0.927 206 K CB -0.409 32.126 32.500 0.057 0.000 0.712 206 K HN 0.466 nan 8.250 nan 0.000 0.441 207 A N 0.303 123.178 122.820 0.092 0.000 1.933 207 A HA -0.208 4.112 4.320 0.000 0.000 0.218 207 A C 2.011 179.654 177.584 0.098 0.000 1.175 207 A CA 1.308 53.387 52.037 0.071 0.000 0.628 207 A CB -0.752 18.289 19.000 0.070 0.000 0.814 207 A HN 0.463 nan 8.150 nan 0.000 0.444 208 Y N 0.418 120.754 120.300 0.060 0.000 2.224 208 Y HA -0.207 4.343 4.550 -0.000 0.000 0.289 208 Y C 2.503 178.478 175.900 0.125 0.000 1.146 208 Y CA 2.112 60.290 58.100 0.131 0.000 1.182 208 Y CB -0.234 38.315 38.460 0.148 0.000 0.983 208 Y HN 0.362 nan 8.280 nan 0.000 0.524 209 R N 0.163 120.765 120.500 0.168 0.000 2.066 209 R HA -0.112 4.228 4.340 0.000 0.000 0.232 209 R C 2.364 178.653 176.300 -0.018 0.000 1.131 209 R CA 1.382 57.532 56.100 0.083 0.000 0.955 209 R CB -0.619 29.745 30.300 0.106 0.000 0.851 209 R HN 0.340 nan 8.270 nan 0.000 0.432 210 A N 0.594 123.396 122.820 -0.031 0.000 1.902 210 A HA -0.235 4.085 4.320 0.000 0.000 0.217 210 A C 2.122 179.615 177.584 -0.151 0.000 1.181 210 A CA 1.614 53.611 52.037 -0.067 0.000 0.623 210 A CB -0.617 18.352 19.000 -0.051 0.000 0.818 210 A HN 0.602 nan 8.150 nan 0.000 0.443 211 Q N -2.225 117.421 119.800 -0.258 0.000 2.083 211 Q HA -0.143 4.197 4.340 0.000 0.000 0.198 211 Q C 0.973 176.589 176.000 -0.640 0.000 0.969 211 Q CA 1.703 57.202 55.803 -0.506 0.000 0.838 211 Q CB -0.060 28.236 28.738 -0.737 0.000 0.900 211 Q HN 0.768 nan 8.270 nan 0.000 0.436 212 Y N -1.402 118.727 120.300 -0.286 0.000 2.500 212 Y HA 0.359 4.909 4.550 0.000 0.000 0.246 212 Y C 1.028 176.819 175.900 -0.181 0.000 1.146 212 Y CA -0.131 57.794 58.100 -0.292 0.000 1.230 212 Y CB 0.374 38.508 38.460 -0.543 0.000 1.214 212 Y HN 0.104 nan 8.280 nan 0.000 0.526 213 G N 0.585 109.374 108.800 -0.020 0.000 2.468 213 G HA2 0.409 4.369 3.960 0.000 0.000 0.264 213 G HA3 0.409 4.369 3.960 0.000 0.000 0.264 213 G C 0.143 175.051 174.900 0.012 0.000 1.460 213 G CA 0.181 45.290 45.100 0.016 0.000 1.060 213 G HN 0.211 nan 8.290 nan 0.000 0.543 214 I N 0.000 120.580 120.570 0.016 0.000 2.984 214 I HA 0.000 4.170 4.170 0.000 0.000 0.288 214 I CA 0.000 61.308 61.300 0.013 0.000 1.566 214 I CB 0.000 38.002 38.000 0.003 0.000 1.214 214 I HN 0.000 nan 8.210 nan 0.000 0.494