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 1qf3_1_A DATA FIRST_RESID 1 DATA SEQUENCE AETVSFNFNS FSEGNPAINF QGDVTVLSNG NIQLTNLNKV NSVGRVLYAM DATA SEQUENCE PVRIWSSATG NVASFLTSFS FEMKDIKDYD PADGIIFFIA PEDTQIPAGS DATA SEQUENCE IGGGTLGVSD TKGAGHFVGV EFDTYSNSEY NDPPTDHVGI DVNSVDSVKT DATA SEQUENCE VPWNSVSGAV VKVTVIYDSS TKTLSVAVTN DNGDITTIAQ VVDLKAKLPE DATA SEQUENCE RVKFGFSASG SLGGRQIHLI RSWSFTSTLI TT 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.605 177.584 0.035 0.000 1.274 1 A CA 0.000 52.056 52.037 0.031 0.000 0.836 1 A CB 0.000 19.015 19.000 0.025 0.000 0.831 2 E N 1.108 121.336 120.200 0.047 0.000 2.092 2 E HA 0.576 4.926 4.350 -0.000 0.000 0.271 2 E C -0.944 175.692 176.600 0.060 0.000 0.919 2 E CA -0.135 56.297 56.400 0.054 0.000 0.760 2 E CB 1.020 30.759 29.700 0.065 0.000 1.106 2 E HN 0.564 nan 8.360 nan 0.000 0.408 3 T N 2.991 117.575 114.554 0.049 0.000 2.824 3 T HA 0.389 4.739 4.350 -0.000 0.000 0.282 3 T C -0.807 173.928 174.700 0.058 0.000 0.993 3 T CA -0.525 61.600 62.100 0.042 0.000 0.967 3 T CB 1.465 70.339 68.868 0.010 0.000 0.960 3 T HN 0.172 nan 8.240 nan 0.000 0.441 4 V N 3.614 123.578 119.914 0.083 0.000 2.487 4 V HA 0.790 4.910 4.120 -0.000 0.000 0.298 4 V C -0.268 175.874 176.094 0.080 0.000 1.028 4 V CA -0.732 61.648 62.300 0.132 0.000 0.860 4 V CB 1.561 33.527 31.823 0.239 0.000 0.991 4 V HN 1.065 nan 8.190 nan 0.000 0.427 5 S N 4.798 120.516 115.700 0.031 0.000 2.536 5 S HA 0.926 5.396 4.470 -0.000 0.000 0.271 5 S C -1.078 173.455 174.600 -0.111 0.000 1.134 5 S CA -0.723 57.403 58.200 -0.125 0.000 0.897 5 S CB 2.079 65.183 63.200 -0.159 0.000 1.094 5 S HN 0.961 nan 8.310 nan 0.000 0.473 6 F N -0.419 119.331 119.950 -0.333 0.000 2.662 6 F HA 0.876 5.403 4.527 -0.000 0.000 0.312 6 F C -1.183 174.284 175.800 -0.556 0.000 1.113 6 F CA -0.968 56.724 58.000 -0.514 0.000 0.951 6 F CB 1.342 39.888 39.000 -0.757 0.000 1.344 6 F HN 0.683 nan 8.300 nan 0.000 0.462 7 N N 0.752 119.196 118.700 -0.426 0.000 2.397 7 N HA 0.551 5.291 4.740 -0.000 0.000 0.291 7 N C -2.364 172.867 175.510 -0.465 0.000 1.065 7 N CA -0.536 52.301 53.050 -0.355 0.000 0.884 7 N CB 1.371 39.728 38.487 -0.216 0.000 1.551 7 N HN 0.596 nan 8.380 nan 0.000 0.487 8 F N 2.570 122.527 119.950 0.010 0.000 2.434 8 F HA 0.465 4.992 4.527 0.000 0.000 0.355 8 F C 1.245 176.927 175.800 -0.197 0.000 1.115 8 F CA -0.843 57.053 58.000 -0.173 0.000 1.010 8 F CB 1.398 40.175 39.000 -0.371 0.000 1.234 8 F HN 0.461 nan 8.300 nan 0.000 0.439 9 N N 0.844 119.545 118.700 0.002 0.000 2.395 9 N HA -0.005 4.735 4.740 -0.000 0.000 0.175 9 N C -0.011 175.495 175.510 -0.006 0.000 1.029 9 N CA 0.502 53.565 53.050 0.021 0.000 0.897 9 N CB 0.422 38.923 38.487 0.024 0.000 0.991 9 N HN 0.522 nan 8.380 nan 0.000 0.441 10 S N -0.546 115.093 115.700 -0.101 0.000 2.537 10 S HA 0.618 5.088 4.470 -0.000 0.000 0.270 10 S C -1.106 173.390 174.600 -0.174 0.000 1.142 10 S CA -0.928 57.246 58.200 -0.043 0.000 0.870 10 S CB 1.065 64.308 63.200 0.071 0.000 1.112 10 S HN -0.044 nan 8.310 nan 0.000 0.466 11 F N 1.572 121.627 119.950 0.176 0.000 2.470 11 F HA 0.820 5.347 4.527 0.000 0.000 0.329 11 F C 0.834 176.722 175.800 0.146 0.000 1.072 11 F CA -0.367 57.715 58.000 0.137 0.000 0.989 11 F CB 2.220 41.284 39.000 0.106 0.000 1.193 11 F HN 0.867 nan 8.300 nan 0.000 0.481 12 S N -0.356 115.547 115.700 0.339 0.000 2.540 12 S HA 0.466 4.936 4.470 -0.000 0.000 0.275 12 S C -1.343 173.400 174.600 0.240 0.000 1.123 12 S CA -1.198 57.139 58.200 0.229 0.000 0.907 12 S CB 1.480 64.776 63.200 0.159 0.000 1.081 12 S HN 0.642 nan 8.310 nan 0.000 0.476 13 E N 0.828 121.086 120.200 0.098 0.000 2.290 13 E HA 0.520 4.870 4.350 -0.000 0.000 0.277 13 E C 0.921 177.550 176.600 0.048 0.000 1.035 13 E CA -0.494 55.890 56.400 -0.026 0.000 0.873 13 E CB 0.400 29.963 29.700 -0.228 0.000 1.029 13 E HN 1.422 nan 8.360 nan 0.000 0.419 14 G N 3.475 112.337 108.800 0.104 0.000 2.229 14 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.189 14 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.189 14 G C 0.006 174.971 174.900 0.109 0.000 1.000 14 G CA -0.112 45.038 45.100 0.083 0.000 0.663 14 G HN 0.682 nan 8.290 nan 0.000 0.493 15 N N 1.887 120.684 118.700 0.160 0.000 2.420 15 N HA 0.316 5.056 4.740 -0.000 0.000 0.262 15 N C -0.546 175.023 175.510 0.098 0.000 1.144 15 N CA -1.043 52.089 53.050 0.137 0.000 0.952 15 N CB 1.394 39.986 38.487 0.176 0.000 1.081 15 N HN 0.066 nan 8.380 nan 0.000 0.480 16 P HA -0.100 nan 4.420 nan 0.000 0.228 16 P C 0.562 177.825 177.300 -0.062 0.000 1.151 16 P CA 0.672 63.773 63.100 0.001 0.000 0.770 16 P CB 0.186 31.883 31.700 -0.005 0.000 0.786 17 A N -0.677 122.121 122.820 -0.037 0.000 2.169 17 A HA 0.158 4.478 4.320 -0.000 0.000 0.212 17 A C 1.246 178.698 177.584 -0.221 0.000 1.153 17 A CA 0.251 52.213 52.037 -0.126 0.000 0.756 17 A CB -0.458 18.606 19.000 0.107 0.000 0.813 17 A HN 0.175 nan 8.150 nan 0.000 0.471 18 I N 0.074 120.533 120.570 -0.184 0.000 2.530 18 I HA 0.238 4.408 4.170 -0.000 0.000 0.297 18 I C -0.654 175.221 176.117 -0.403 0.000 1.011 18 I CA -0.513 60.572 61.300 -0.358 0.000 1.107 18 I CB 1.939 39.637 38.000 -0.503 0.000 1.285 18 I HN 0.123 nan 8.210 nan 0.000 0.436 19 N N 5.206 123.631 118.700 -0.458 0.000 2.417 19 N HA 0.479 5.219 4.740 -0.000 0.000 0.274 19 N C -1.489 173.782 175.510 -0.399 0.000 0.987 19 N CA -0.529 52.341 53.050 -0.300 0.000 0.912 19 N CB 1.423 39.787 38.487 -0.206 0.000 1.177 19 N HN 0.267 nan 8.380 nan 0.000 0.490 20 F N 1.447 121.354 119.950 -0.072 0.000 2.421 20 F HA 0.367 4.894 4.527 -0.000 0.000 0.337 20 F C 0.489 176.253 175.800 -0.061 0.000 1.105 20 F CA -0.534 57.425 58.000 -0.069 0.000 1.049 20 F CB 1.394 40.358 39.000 -0.060 0.000 1.139 20 F HN 0.156 nan 8.300 nan 0.000 0.479 21 Q N 1.791 121.650 119.800 0.099 0.000 2.323 21 Q HA 0.598 4.938 4.340 -0.000 0.000 0.271 21 Q C 0.192 176.204 176.000 0.021 0.000 1.048 21 Q CA -0.617 55.207 55.803 0.035 0.000 0.792 21 Q CB 2.584 31.318 28.738 -0.006 0.000 1.280 21 Q HN 0.961 nan 8.270 nan 0.000 0.441 22 G N 2.311 111.113 108.800 0.004 0.000 2.512 22 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.240 22 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.240 22 G C -0.342 174.551 174.900 -0.011 0.000 1.246 22 G CA -0.207 44.884 45.100 -0.016 0.000 0.919 22 G HN 0.710 nan 8.290 nan 0.000 0.577 23 D N 0.841 121.227 120.400 -0.023 0.000 2.346 23 D HA 0.210 4.850 4.640 -0.000 0.000 0.248 23 D C 1.358 177.649 176.300 -0.014 0.000 1.173 23 D CA 0.515 54.500 54.000 -0.025 0.000 0.878 23 D CB -0.127 40.653 40.800 -0.034 0.000 0.919 23 D HN 0.444 nan 8.370 nan 0.000 0.513 24 V N 0.472 120.394 119.914 0.012 0.000 2.763 24 V HA 0.148 4.268 4.120 -0.000 0.000 0.306 24 V C 0.883 176.964 176.094 -0.020 0.000 1.059 24 V CA 0.346 62.674 62.300 0.047 0.000 1.138 24 V CB 1.329 33.270 31.823 0.196 0.000 0.940 24 V HN 0.030 nan 8.190 nan 0.000 0.489 25 T N 3.128 117.669 114.554 -0.022 0.000 2.923 25 T HA 0.519 4.869 4.350 -0.000 0.000 0.311 25 T C -1.177 173.497 174.700 -0.044 0.000 1.183 25 T CA -0.355 61.698 62.100 -0.079 0.000 1.020 25 T CB 1.688 70.526 68.868 -0.050 0.000 1.165 25 T HN 0.377 nan 8.240 nan 0.000 0.482 26 V N 6.055 125.921 119.914 -0.080 0.000 2.328 26 V HA 0.433 4.553 4.120 -0.000 0.000 0.278 26 V C 0.491 176.598 176.094 0.021 0.000 1.021 26 V CA -0.709 61.594 62.300 0.005 0.000 0.838 26 V CB 0.771 32.596 31.823 0.004 0.000 0.999 26 V HN 0.745 nan 8.190 nan 0.000 0.447 27 L N 3.505 124.759 121.223 0.052 0.000 2.474 27 L HA 0.161 4.501 4.340 -0.000 0.000 0.259 27 L C 1.895 178.801 176.870 0.059 0.000 1.232 27 L CA 0.093 54.962 54.840 0.049 0.000 0.821 27 L CB 0.544 42.638 42.059 0.058 0.000 1.108 27 L HN 0.791 nan 8.230 nan 0.000 0.495 28 S N -0.167 115.561 115.700 0.047 0.000 2.447 28 S HA -0.143 4.327 4.470 -0.000 0.000 0.233 28 S C 1.163 175.800 174.600 0.062 0.000 1.006 28 S CA 0.971 59.199 58.200 0.048 0.000 0.957 28 S CB -0.585 62.636 63.200 0.035 0.000 0.773 28 S HN 0.853 nan 8.310 nan 0.000 0.507 29 N N 1.241 119.984 118.700 0.073 0.000 2.398 29 N HA 0.245 4.985 4.740 -0.000 0.000 0.188 29 N C 1.224 176.803 175.510 0.115 0.000 1.122 29 N CA 0.670 53.769 53.050 0.082 0.000 0.866 29 N CB -0.444 38.089 38.487 0.076 0.000 0.970 29 N HN 0.563 nan 8.380 nan 0.000 0.462 30 G N -0.555 108.328 108.800 0.138 0.000 2.195 30 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.246 30 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.246 30 G C -0.288 174.798 174.900 0.309 0.000 0.984 30 G CA -0.027 45.194 45.100 0.203 0.000 0.633 30 G HN 0.551 nan 8.290 nan 0.000 0.525 31 N N -0.221 118.621 118.700 0.238 0.000 2.424 31 N HA 0.586 5.326 4.740 -0.000 0.000 0.257 31 N C -0.154 175.457 175.510 0.168 0.000 1.250 31 N CA -0.185 53.012 53.050 0.245 0.000 0.946 31 N CB 0.958 39.541 38.487 0.160 0.000 1.175 31 N HN 0.216 nan 8.380 nan 0.000 0.477 32 I N 0.997 121.607 120.570 0.066 0.000 2.378 32 I HA 0.121 4.291 4.170 -0.000 0.000 0.291 32 I C -0.304 175.820 176.117 0.012 0.000 0.992 32 I CA -0.423 60.870 61.300 -0.012 0.000 1.154 32 I CB 1.672 39.535 38.000 -0.229 0.000 1.315 32 I HN 0.444 nan 8.210 nan 0.000 0.448 33 Q N 6.072 125.890 119.800 0.029 0.000 2.347 33 Q HA 0.373 4.713 4.340 -0.000 0.000 0.262 33 Q C -0.021 175.998 176.000 0.033 0.000 0.980 33 Q CA -0.502 55.324 55.803 0.038 0.000 0.867 33 Q CB 1.563 30.321 28.738 0.033 0.000 1.242 33 Q HN 0.743 nan 8.270 nan 0.000 0.453 34 L N 2.205 123.452 121.223 0.040 0.000 2.131 34 L HA 0.037 4.377 4.340 -0.000 0.000 0.206 34 L C 1.141 178.008 176.870 -0.006 0.000 1.087 34 L CA 0.901 55.745 54.840 0.007 0.000 0.767 34 L CB -0.102 41.935 42.059 -0.037 0.000 0.917 34 L HN 0.678 nan 8.230 nan 0.000 0.441 35 T N -3.738 110.835 114.554 0.033 0.000 2.942 35 T HA 0.288 4.638 4.350 -0.000 0.000 0.289 35 T C -0.293 174.411 174.700 0.007 0.000 1.044 35 T CA -0.806 61.300 62.100 0.010 0.000 1.023 35 T CB 2.110 70.995 68.868 0.027 0.000 1.123 35 T HN -0.120 nan 8.240 nan 0.000 0.512 36 N N 1.225 119.911 118.700 -0.022 0.000 2.426 36 N HA 0.175 4.915 4.740 -0.000 0.000 0.257 36 N C 0.553 176.028 175.510 -0.058 0.000 1.002 36 N CA -0.705 52.325 53.050 -0.034 0.000 0.942 36 N CB 0.940 39.404 38.487 -0.038 0.000 1.112 36 N HN 0.451 nan 8.380 nan 0.000 0.499 37 L N 3.082 124.269 121.223 -0.061 0.000 2.353 37 L HA -0.002 4.338 4.340 -0.000 0.000 0.220 37 L C 1.298 178.082 176.870 -0.143 0.000 1.133 37 L CA 1.033 55.804 54.840 -0.114 0.000 0.798 37 L CB -0.609 41.408 42.059 -0.070 0.000 0.922 37 L HN 0.584 nan 8.230 nan 0.000 0.445 38 N N -0.734 117.917 118.700 -0.081 0.000 2.203 38 N HA 0.078 4.818 4.740 -0.000 0.000 0.207 38 N C 0.107 175.586 175.510 -0.052 0.000 1.130 38 N CA 0.106 53.124 53.050 -0.054 0.000 0.861 38 N CB 0.922 39.398 38.487 -0.017 0.000 1.005 38 N HN 0.327 nan 8.380 nan 0.000 0.507 39 K N 0.828 121.184 120.400 -0.072 0.000 2.207 39 K HA 0.421 4.741 4.320 -0.000 0.000 0.255 39 K C -0.369 176.190 176.600 -0.069 0.000 0.941 39 K CA -0.633 55.620 56.287 -0.057 0.000 0.825 39 K CB 2.879 35.350 32.500 -0.049 0.000 1.119 39 K HN -0.267 nan 8.250 nan 0.000 0.430 40 V N 2.853 122.740 119.914 -0.045 0.000 2.686 40 V HA -0.012 4.108 4.120 -0.000 0.000 0.295 40 V C 0.486 176.552 176.094 -0.046 0.000 1.055 40 V CA -0.106 62.170 62.300 -0.041 0.000 1.050 40 V CB 0.368 32.180 31.823 -0.019 0.000 0.984 40 V HN 0.923 nan 8.190 nan 0.000 0.482 41 N N 1.710 120.380 118.700 -0.051 0.000 2.716 41 N HA -0.182 4.558 4.740 -0.000 0.000 0.250 41 N C 0.293 175.767 175.510 -0.061 0.000 1.033 41 N CA 0.501 53.519 53.050 -0.053 0.000 0.727 41 N CB -0.407 38.056 38.487 -0.041 0.000 0.950 41 N HN 0.697 nan 8.380 nan 0.000 0.541 42 S N 0.067 115.727 115.700 -0.068 0.000 2.568 42 S HA 0.380 4.850 4.470 -0.000 0.000 0.282 42 S C 0.047 174.597 174.600 -0.083 0.000 1.338 42 S CA -0.207 57.953 58.200 -0.068 0.000 1.045 42 S CB 0.778 63.938 63.200 -0.066 0.000 0.873 42 S HN 0.191 nan 8.310 nan 0.000 0.516 43 V N 3.090 122.954 119.914 -0.083 0.000 2.777 43 V HA 0.745 4.865 4.120 -0.000 0.000 0.306 43 V C 0.310 176.352 176.094 -0.087 0.000 1.112 43 V CA -0.394 61.843 62.300 -0.105 0.000 0.917 43 V CB 1.939 33.694 31.823 -0.112 0.000 1.018 43 V HN 1.046 nan 8.190 nan 0.000 0.426 44 G N 3.873 112.615 108.800 -0.097 0.000 2.701 44 G HA2 0.801 4.761 3.960 -0.000 0.000 0.300 44 G HA3 0.801 4.761 3.960 -0.000 0.000 0.300 44 G C -1.313 173.552 174.900 -0.059 0.000 1.410 44 G CA -0.772 44.294 45.100 -0.058 0.000 1.014 44 G HN 0.566 nan 8.290 nan 0.000 0.509 45 R N 0.510 120.994 120.500 -0.026 0.000 2.651 45 R HA 0.697 5.037 4.340 -0.000 0.000 0.278 45 R C -1.819 174.457 176.300 -0.041 0.000 1.010 45 R CA -0.909 55.184 56.100 -0.012 0.000 0.896 45 R CB 2.923 33.225 30.300 0.005 0.000 1.211 45 R HN 0.416 nan 8.270 nan 0.000 0.456 46 V N 4.656 124.501 119.914 -0.114 0.000 2.588 46 V HA 0.600 4.720 4.120 -0.000 0.000 0.304 46 V C -1.185 174.695 176.094 -0.357 0.000 1.042 46 V CA -0.658 61.473 62.300 -0.282 0.000 0.877 46 V CB 1.844 33.464 31.823 -0.338 0.000 0.996 46 V HN 0.566 nan 8.190 nan 0.000 0.425 47 L N 5.317 126.336 121.223 -0.340 0.000 2.354 47 L HA 0.533 4.873 4.340 -0.000 0.000 0.264 47 L C -1.280 175.485 176.870 -0.175 0.000 1.008 47 L CA -1.024 53.645 54.840 -0.284 0.000 0.819 47 L CB 2.146 44.060 42.059 -0.242 0.000 1.339 47 L HN 0.674 nan 8.230 nan 0.000 0.420 48 Y N 1.233 121.430 120.300 -0.171 0.000 2.436 48 Y HA 0.274 4.824 4.550 -0.000 0.000 0.343 48 Y C 1.034 176.801 175.900 -0.222 0.000 1.008 48 Y CA -0.201 57.758 58.100 -0.236 0.000 1.241 48 Y CB 1.360 39.603 38.460 -0.361 0.000 1.153 48 Y HN 0.730 nan 8.280 nan 0.000 0.521 49 A N 6.670 129.098 122.820 -0.653 0.000 1.896 49 A HA -0.257 4.063 4.320 -0.000 0.000 0.220 49 A C 1.440 178.728 177.584 -0.493 0.000 1.206 49 A CA 1.661 53.390 52.037 -0.513 0.000 0.647 49 A CB -0.650 18.089 19.000 -0.434 0.000 0.828 49 A HN 0.811 nan 8.150 nan 0.000 0.455 50 M N 1.455 120.600 119.600 -0.757 0.000 2.219 50 M HA 0.204 4.684 4.480 -0.000 0.000 0.353 50 M C -2.376 173.836 176.300 -0.148 0.000 1.304 50 M CA -2.036 53.036 55.300 -0.381 0.000 1.115 50 M CB 0.953 33.371 32.600 -0.303 0.000 1.664 50 M HN 0.083 nan 8.290 nan 0.000 0.459 51 P HA 0.177 nan 4.420 nan 0.000 0.280 51 P C -1.223 176.108 177.300 0.050 0.000 1.244 51 P CA -0.329 62.754 63.100 -0.028 0.000 0.784 51 P CB 0.814 32.477 31.700 -0.062 0.000 0.913 52 V N 4.514 124.497 119.914 0.115 0.000 2.481 52 V HA 0.338 4.458 4.120 -0.000 0.000 0.286 52 V C 1.068 177.235 176.094 0.121 0.000 1.042 52 V CA -0.697 61.717 62.300 0.190 0.000 0.928 52 V CB 1.336 33.388 31.823 0.380 0.000 0.986 52 V HN 0.524 nan 8.190 nan 0.000 0.462 53 R N 4.285 124.847 120.500 0.104 0.000 2.235 53 R HA 0.310 4.650 4.340 -0.000 0.000 0.338 53 R C 0.893 177.264 176.300 0.117 0.000 1.087 53 R CA -0.256 55.868 56.100 0.040 0.000 0.948 53 R CB 0.347 30.655 30.300 0.014 0.000 1.099 53 R HN 0.891 nan 8.270 nan 0.000 0.483 54 I N 2.265 122.916 120.570 0.135 0.000 3.251 54 I HA 0.238 4.408 4.170 -0.000 0.000 0.277 54 I C 0.071 176.422 176.117 0.391 0.000 1.268 54 I CA -0.243 61.226 61.300 0.283 0.000 1.449 54 I CB -0.033 38.161 38.000 0.324 0.000 1.083 54 I HN 0.388 nan 8.210 nan 0.000 0.464 55 W N 0.240 121.603 121.300 0.105 0.000 3.248 55 W HA 0.623 5.283 4.660 -0.000 0.000 0.311 55 W C -1.828 174.734 176.519 0.072 0.000 1.258 55 W CA -1.167 56.234 57.345 0.094 0.000 1.191 55 W CB 0.746 30.261 29.460 0.091 0.000 1.389 55 W HN -0.224 nan 8.180 nan 0.000 0.561 56 S N 1.059 117.010 115.700 0.418 0.000 2.478 56 S HA 0.345 4.815 4.470 -0.000 0.000 0.312 56 S C 0.941 175.772 174.600 0.385 0.000 1.094 56 S CA 0.165 58.495 58.200 0.217 0.000 1.081 56 S CB 1.514 64.802 63.200 0.146 0.000 1.007 56 S HN 0.543 nan 8.310 nan 0.000 0.475 57 S N 4.374 120.218 115.700 0.240 0.000 2.453 57 S HA 0.026 4.496 4.470 -0.000 0.000 0.231 57 S C 1.868 176.584 174.600 0.194 0.000 1.005 57 S CA 0.576 58.980 58.200 0.341 0.000 0.949 57 S CB -0.440 62.879 63.200 0.199 0.000 0.774 57 S HN 0.829 nan 8.310 nan 0.000 0.510 58 A N 2.572 125.468 122.820 0.127 0.000 1.854 58 A HA -0.010 4.310 4.320 -0.000 0.000 0.214 58 A C 2.569 180.210 177.584 0.094 0.000 1.192 58 A CA 2.061 54.152 52.037 0.089 0.000 0.611 58 A CB -1.471 17.565 19.000 0.061 0.000 0.832 58 A HN 0.702 nan 8.150 nan 0.000 0.442 59 T N -4.784 109.835 114.554 0.109 0.000 2.901 59 T HA 0.405 4.755 4.350 -0.000 0.000 0.252 59 T C 1.553 176.318 174.700 0.108 0.000 1.035 59 T CA 1.397 63.555 62.100 0.097 0.000 1.142 59 T CB -0.096 68.827 68.868 0.093 0.000 0.869 59 T HN 1.732 nan 8.240 nan 0.000 0.442 60 G N 1.441 110.337 108.800 0.159 0.000 2.184 60 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.206 60 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.206 60 G C -0.190 174.787 174.900 0.130 0.000 0.995 60 G CA -0.236 44.948 45.100 0.140 0.000 0.651 60 G HN 0.684 nan 8.290 nan 0.000 0.511 61 N N -0.332 118.464 118.700 0.160 0.000 2.525 61 N HA 0.494 5.234 4.740 -0.000 0.000 0.271 61 N C -0.107 175.539 175.510 0.227 0.000 1.194 61 N CA -0.105 53.037 53.050 0.154 0.000 0.964 61 N CB 1.753 40.322 38.487 0.136 0.000 1.126 61 N HN 0.097 nan 8.380 nan 0.000 0.452 62 V N 0.847 120.883 119.914 0.204 0.000 2.715 62 V HA 0.638 4.758 4.120 -0.000 0.000 0.310 62 V C 0.222 176.483 176.094 0.280 0.000 1.054 62 V CA -0.869 61.599 62.300 0.281 0.000 0.928 62 V CB 1.539 33.511 31.823 0.250 0.000 1.007 62 V HN 0.788 nan 8.190 nan 0.000 0.437 63 A N 2.760 125.780 122.820 0.334 0.000 2.271 63 A HA 0.785 5.105 4.320 -0.000 0.000 0.288 63 A C 0.200 178.013 177.584 0.381 0.000 1.094 63 A CA -0.284 51.939 52.037 0.309 0.000 0.828 63 A CB 0.677 19.863 19.000 0.310 0.000 1.091 63 A HN 0.759 nan 8.150 nan 0.000 0.493 64 S N -0.594 115.272 115.700 0.278 0.000 2.532 64 S HA 0.803 5.273 4.470 -0.000 0.000 0.301 64 S C -0.941 173.791 174.600 0.219 0.000 1.083 64 S CA -0.287 58.041 58.200 0.215 0.000 1.025 64 S CB 0.989 64.223 63.200 0.058 0.000 1.056 64 S HN 0.845 nan 8.310 nan 0.000 0.494 65 F N 0.653 120.657 119.950 0.091 0.000 2.631 65 F HA 0.865 5.391 4.527 -0.000 0.000 0.308 65 F C -1.717 174.006 175.800 -0.128 0.000 1.097 65 F CA -1.420 56.495 58.000 -0.141 0.000 0.952 65 F CB 0.963 39.805 39.000 -0.264 0.000 1.307 65 F HN 0.404 nan 8.300 nan 0.000 0.450 66 L N 2.094 123.282 121.223 -0.057 0.000 2.409 66 L HA 0.828 5.168 4.340 -0.000 0.000 0.272 66 L C -1.081 175.737 176.870 -0.087 0.000 0.980 66 L CA 0.079 54.885 54.840 -0.058 0.000 0.826 66 L CB 1.951 43.944 42.059 -0.109 0.000 1.268 66 L HN 1.023 nan 8.230 nan 0.000 0.407 67 T N 2.792 117.401 114.554 0.093 0.000 2.933 67 T HA 0.827 5.177 4.350 -0.000 0.000 0.305 67 T C -1.413 173.405 174.700 0.198 0.000 1.092 67 T CA -0.094 62.117 62.100 0.184 0.000 1.008 67 T CB 1.126 70.289 68.868 0.492 0.000 1.102 67 T HN 0.865 nan 8.240 nan 0.000 0.469 68 S N 3.186 119.033 115.700 0.246 0.000 2.541 68 S HA 0.929 5.399 4.470 -0.000 0.000 0.280 68 S C -1.115 173.694 174.600 0.347 0.000 1.112 68 S CA -0.873 57.387 58.200 0.101 0.000 0.925 68 S CB 1.297 64.496 63.200 -0.002 0.000 1.067 68 S HN 0.834 nan 8.310 nan 0.000 0.479 69 F N -1.176 118.880 119.950 0.177 0.000 2.668 69 F HA 0.885 5.412 4.527 -0.000 0.000 0.309 69 F C -0.735 175.083 175.800 0.031 0.000 1.117 69 F CA -0.976 57.141 58.000 0.194 0.000 0.951 69 F CB 1.222 40.309 39.000 0.145 0.000 1.323 69 F HN 0.722 nan 8.300 nan 0.000 0.451 70 S N 1.376 117.216 115.700 0.232 0.000 2.526 70 S HA 0.899 5.369 4.470 -0.000 0.000 0.293 70 S C -1.188 173.488 174.600 0.127 0.000 1.092 70 S CA -0.587 57.626 58.200 0.023 0.000 0.980 70 S CB 1.818 65.018 63.200 0.001 0.000 1.048 70 S HN 1.142 nan 8.310 nan 0.000 0.483 71 F N -0.773 119.167 119.950 -0.017 0.000 2.650 71 F HA 0.886 5.413 4.527 -0.000 0.000 0.320 71 F C -0.723 175.071 175.800 -0.010 0.000 1.091 71 F CA -1.075 56.902 58.000 -0.039 0.000 0.962 71 F CB 1.352 40.274 39.000 -0.131 0.000 1.363 71 F HN 0.763 nan 8.300 nan 0.000 0.482 72 E N 1.822 122.225 120.200 0.338 0.000 2.290 72 E HA 0.514 4.864 4.350 -0.000 0.000 0.274 72 E C -1.957 174.783 176.600 0.233 0.000 0.889 72 E CA -0.870 55.658 56.400 0.214 0.000 0.760 72 E CB 2.079 31.837 29.700 0.097 0.000 1.206 72 E HN 0.833 nan 8.360 nan 0.000 0.419 73 M N 3.461 123.179 119.600 0.197 0.000 2.383 73 M HA 0.436 4.916 4.480 -0.000 0.000 0.325 73 M C -0.799 175.510 176.300 0.015 0.000 1.092 73 M CA -0.674 54.669 55.300 0.071 0.000 0.961 73 M CB 2.207 34.872 32.600 0.109 0.000 1.672 73 M HN 0.282 nan 8.290 nan 0.000 0.438 74 K N 1.650 122.025 120.400 -0.042 0.000 2.468 74 K HA 0.347 4.667 4.320 -0.000 0.000 0.252 74 K C -1.586 174.993 176.600 -0.035 0.000 0.932 74 K CA -0.742 55.531 56.287 -0.024 0.000 0.794 74 K CB 1.754 34.249 32.500 -0.008 0.000 1.241 74 K HN 0.518 nan 8.250 nan 0.000 0.428 75 D N 3.333 123.727 120.400 -0.011 0.000 2.372 75 D HA 0.206 4.846 4.640 -0.000 0.000 0.243 75 D C 0.173 176.488 176.300 0.024 0.000 1.121 75 D CA 0.118 54.123 54.000 0.008 0.000 0.898 75 D CB 0.616 41.426 40.800 0.017 0.000 1.202 75 D HN 0.460 nan 8.370 nan 0.000 0.428 76 I N -2.468 118.136 120.570 0.056 0.000 2.846 76 I HA 0.497 4.667 4.170 -0.000 0.000 0.307 76 I C 0.016 176.201 176.117 0.113 0.000 1.053 76 I CA -1.321 60.031 61.300 0.087 0.000 1.050 76 I CB 1.725 39.794 38.000 0.116 0.000 1.239 76 I HN -0.097 nan 8.210 nan 0.000 0.439 77 K N 2.592 123.046 120.400 0.090 0.000 2.448 77 K HA 0.040 4.360 4.320 -0.000 0.000 0.278 77 K C -0.013 176.574 176.600 -0.022 0.000 1.009 77 K CA 0.813 57.122 56.287 0.037 0.000 0.995 77 K CB 0.168 32.677 32.500 0.015 0.000 0.917 77 K HN 0.857 nan 8.250 nan 0.000 0.481 78 D N 0.283 120.632 120.400 -0.085 0.000 2.554 78 D HA -0.253 4.387 4.640 -0.000 0.000 0.178 78 D C -0.469 175.666 176.300 -0.275 0.000 1.054 78 D CA 1.610 55.478 54.000 -0.220 0.000 1.052 78 D CB -0.873 39.708 40.800 -0.364 0.000 1.112 78 D HN 0.395 nan 8.370 nan 0.000 0.448 79 Y N 1.288 121.593 120.300 0.008 0.000 2.387 79 Y HA 0.409 4.959 4.550 0.000 0.000 0.330 79 Y C 0.753 176.664 175.900 0.019 0.000 1.133 79 Y CA -0.773 57.333 58.100 0.010 0.000 1.152 79 Y CB 0.795 39.258 38.460 0.005 0.000 1.215 79 Y HN -0.298 nan 8.280 nan 0.000 0.466 80 D N 3.782 124.304 120.400 0.203 0.000 2.390 80 D HA 0.175 4.815 4.640 -0.000 0.000 0.249 80 D C -2.564 173.821 176.300 0.142 0.000 1.144 80 D CA -1.541 52.550 54.000 0.152 0.000 0.880 80 D CB 0.683 41.577 40.800 0.156 0.000 1.182 80 D HN 0.155 nan 8.370 nan 0.000 0.451 81 P HA 0.320 nan 4.420 nan 0.000 0.274 81 P C -1.183 176.198 177.300 0.135 0.000 1.291 81 P CA 0.070 63.224 63.100 0.090 0.000 0.815 81 P CB 0.720 32.459 31.700 0.066 0.000 0.897 82 A N 3.170 126.061 122.820 0.119 0.000 2.610 82 A HA 0.474 4.794 4.320 -0.000 0.000 0.291 82 A C -0.364 177.338 177.584 0.196 0.000 1.086 82 A CA -0.441 51.690 52.037 0.157 0.000 0.677 82 A CB 0.916 19.951 19.000 0.058 0.000 1.278 82 A HN 0.305 nan 8.150 nan 0.000 0.414 83 D N -0.648 119.877 120.400 0.208 0.000 2.449 83 D HA 0.448 5.088 4.640 -0.000 0.000 0.210 83 D C 0.643 177.057 176.300 0.190 0.000 1.094 83 D CA 1.490 55.586 54.000 0.159 0.000 0.846 83 D CB 0.949 41.784 40.800 0.057 0.000 1.003 83 D HN 1.331 nan 8.370 nan 0.000 0.504 84 G N -0.056 108.894 108.800 0.251 0.000 2.353 84 G HA2 0.052 4.012 3.960 -0.000 0.000 0.424 84 G HA3 0.052 4.012 3.960 -0.000 0.000 0.424 84 G C -1.473 173.414 174.900 -0.021 0.000 1.320 84 G CA -1.006 44.204 45.100 0.183 0.000 0.995 84 G HN 0.026 nan 8.290 nan 0.000 0.580 85 I N 0.152 120.719 120.570 -0.005 0.000 2.693 85 I HA 0.782 4.952 4.170 -0.000 0.000 0.303 85 I C -0.178 175.962 176.117 0.038 0.000 1.025 85 I CA -1.115 60.123 61.300 -0.104 0.000 1.086 85 I CB 2.183 39.988 38.000 -0.326 0.000 1.268 85 I HN 0.669 nan 8.210 nan 0.000 0.440 86 I N 4.086 124.688 120.570 0.054 0.000 2.571 86 I HA 0.353 4.523 4.170 -0.000 0.000 0.289 86 I C -1.684 174.638 176.117 0.341 0.000 1.115 86 I CA -0.571 60.826 61.300 0.162 0.000 1.045 86 I CB 1.941 39.944 38.000 0.005 0.000 1.238 86 I HN 0.461 nan 8.210 nan 0.000 0.424 87 F N 9.861 129.982 119.950 0.284 0.000 2.411 87 F HA 0.626 5.153 4.527 -0.000 0.000 0.355 87 F C -1.159 174.828 175.800 0.312 0.000 1.117 87 F CA -0.546 57.633 58.000 0.298 0.000 1.139 87 F CB 0.651 39.828 39.000 0.295 0.000 1.120 87 F HN 0.346 nan 8.300 nan 0.000 0.493 88 F N 5.294 124.930 119.950 -0.522 0.000 2.640 88 F HA 0.854 5.381 4.527 0.000 0.000 0.324 88 F C -1.820 173.635 175.800 -0.576 0.000 1.077 88 F CA -2.116 55.637 58.000 -0.412 0.000 0.965 88 F CB 1.110 39.965 39.000 -0.242 0.000 1.351 88 F HN 0.214 nan 8.300 nan 0.000 0.487 89 I N 1.807 122.176 120.570 -0.335 0.000 2.478 89 I HA 0.776 4.946 4.170 -0.000 0.000 0.287 89 I C -0.605 175.374 176.117 -0.230 0.000 1.042 89 I CA -0.829 60.114 61.300 -0.595 0.000 1.067 89 I CB 1.582 39.224 38.000 -0.597 0.000 1.233 89 I HN 1.036 nan 8.210 nan 0.000 0.431 90 A N 6.565 129.220 122.820 -0.275 0.000 2.569 90 A HA 0.938 5.258 4.320 -0.000 0.000 0.290 90 A C -2.960 174.488 177.584 -0.226 0.000 1.136 90 A CA -1.821 50.129 52.037 -0.146 0.000 0.710 90 A CB 1.509 20.566 19.000 0.096 0.000 1.303 90 A HN 0.375 nan 8.150 nan 0.000 0.413 91 P HA 0.059 nan 4.420 nan 0.000 0.268 91 P C 0.461 177.691 177.300 -0.118 0.000 1.208 91 P CA 0.318 63.325 63.100 -0.155 0.000 0.777 91 P CB 0.367 32.011 31.700 -0.094 0.000 0.875 92 E N 1.205 121.342 120.200 -0.106 0.000 2.267 92 E HA -0.241 4.109 4.350 -0.000 0.000 0.197 92 E C 0.293 176.849 176.600 -0.074 0.000 0.998 92 E CA 1.522 57.863 56.400 -0.098 0.000 0.830 92 E CB -0.700 28.946 29.700 -0.091 0.000 0.751 92 E HN 0.514 nan 8.360 nan 0.000 0.491 93 D N 0.531 120.900 120.400 -0.052 0.000 2.325 93 D HA -0.032 4.608 4.640 -0.000 0.000 0.225 93 D C 0.239 176.524 176.300 -0.026 0.000 1.096 93 D CA -0.096 53.882 54.000 -0.035 0.000 0.844 93 D CB 0.226 41.014 40.800 -0.020 0.000 0.925 93 D HN -0.063 nan 8.370 nan 0.000 0.513 94 T N 0.703 115.240 114.554 -0.028 0.000 2.871 94 T HA 0.030 4.380 4.350 -0.000 0.000 0.296 94 T C -0.421 174.269 174.700 -0.016 0.000 0.998 94 T CA 0.151 62.245 62.100 -0.009 0.000 1.162 94 T CB 0.274 69.160 68.868 0.030 0.000 0.947 94 T HN 0.084 nan 8.240 nan 0.000 0.536 95 Q N 3.441 123.224 119.800 -0.028 0.000 2.456 95 Q HA 0.428 4.768 4.340 -0.000 0.000 0.283 95 Q C -0.092 175.865 176.000 -0.072 0.000 1.084 95 Q CA -0.848 54.930 55.803 -0.041 0.000 0.801 95 Q CB 2.004 30.722 28.738 -0.034 0.000 1.434 95 Q HN 0.712 nan 8.270 nan 0.000 0.419 96 I N 2.911 123.433 120.570 -0.081 0.000 2.741 96 I HA -0.003 4.167 4.170 -0.000 0.000 0.288 96 I C -1.812 174.249 176.117 -0.092 0.000 1.192 96 I CA -1.172 60.060 61.300 -0.113 0.000 1.426 96 I CB -0.107 37.835 38.000 -0.096 0.000 1.367 96 I HN 0.177 nan 8.210 nan 0.000 0.563 97 P HA -0.040 nan 4.420 nan 0.000 0.263 97 P C -0.497 176.769 177.300 -0.056 0.000 1.175 97 P CA -0.046 63.009 63.100 -0.074 0.000 0.761 97 P CB 0.467 32.115 31.700 -0.086 0.000 0.794 98 A N 3.417 126.215 122.820 -0.038 0.000 2.492 98 A HA 0.447 4.767 4.320 -0.000 0.000 0.254 98 A C 1.448 179.016 177.584 -0.027 0.000 1.091 98 A CA 0.461 52.480 52.037 -0.030 0.000 0.768 98 A CB -1.048 17.939 19.000 -0.021 0.000 1.028 98 A HN 0.906 nan 8.150 nan 0.000 0.498 99 G N 1.816 110.600 108.800 -0.027 0.000 2.176 99 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.252 99 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.252 99 G C 0.521 175.405 174.900 -0.026 0.000 1.024 99 G CA 0.641 45.727 45.100 -0.022 0.000 0.755 99 G HN 1.841 nan 8.290 nan 0.000 0.507 100 S N -0.329 115.347 115.700 -0.040 0.000 2.575 100 S HA 0.256 4.726 4.470 -0.000 0.000 0.295 100 S C 1.868 176.444 174.600 -0.041 0.000 1.267 100 S CA 0.244 58.414 58.200 -0.051 0.000 1.074 100 S CB -0.090 63.065 63.200 -0.076 0.000 0.829 100 S HN 1.157 nan 8.310 nan 0.000 0.497 101 I N 3.188 123.741 120.570 -0.029 0.000 3.735 101 I HA 0.378 4.548 4.170 -0.000 0.000 0.310 101 I C 1.257 177.355 176.117 -0.032 0.000 1.270 101 I CA -0.014 61.274 61.300 -0.020 0.000 1.207 101 I CB -1.257 36.746 38.000 0.005 0.000 1.013 101 I HN 0.846 nan 8.210 nan 0.000 0.452 102 G N 1.908 110.676 108.800 -0.055 0.000 2.596 102 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.295 102 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.295 102 G C 0.738 175.606 174.900 -0.053 0.000 1.240 102 G CA 0.464 45.520 45.100 -0.073 0.000 0.985 102 G HN 1.439 nan 8.290 nan 0.000 0.555 103 G N -1.147 107.620 108.800 -0.054 0.000 2.614 103 G HA2 0.144 4.104 3.960 -0.000 0.000 0.303 103 G HA3 0.144 4.104 3.960 -0.000 0.000 0.303 103 G C 1.891 176.792 174.900 0.003 0.000 1.270 103 G CA 2.208 47.286 45.100 -0.037 0.000 0.988 103 G HN 2.487 nan 8.290 nan 0.000 0.551 104 G N -0.320 108.539 108.800 0.099 0.000 2.708 104 G HA2 0.229 4.189 3.960 -0.000 0.000 0.210 104 G HA3 0.229 4.189 3.960 -0.000 0.000 0.210 104 G C 1.637 176.564 174.900 0.046 0.000 1.141 104 G CA 2.160 47.387 45.100 0.212 0.000 0.788 104 G HN 1.843 nan 8.290 nan 0.000 0.531 105 T N -1.849 112.671 114.554 -0.057 0.000 3.081 105 T HA 0.213 4.563 4.350 -0.000 0.000 0.250 105 T C 1.550 176.099 174.700 -0.251 0.000 1.100 105 T CA 0.206 62.171 62.100 -0.225 0.000 1.038 105 T CB -0.178 68.594 68.868 -0.159 0.000 0.962 105 T HN 0.397 nan 8.240 nan 0.000 0.516 106 L N 0.336 121.445 121.223 -0.190 0.000 4.367 106 L HA -0.237 4.103 4.340 -0.000 0.000 0.424 106 L C 1.464 178.148 176.870 -0.311 0.000 1.152 106 L CA 0.532 55.234 54.840 -0.230 0.000 0.974 106 L CB -2.383 39.542 42.059 -0.224 0.000 2.012 106 L HN 0.670 nan 8.230 nan 0.000 0.922 107 G N -1.036 107.591 108.800 -0.290 0.000 2.143 107 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.248 107 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.248 107 G C 0.487 175.121 174.900 -0.443 0.000 0.991 107 G CA 0.614 45.529 45.100 -0.308 0.000 0.689 107 G HN 1.087 nan 8.290 nan 0.000 0.522 108 V N -2.925 116.657 119.914 -0.554 0.000 3.485 108 V HA 0.659 4.779 4.120 -0.000 0.000 0.280 108 V C 0.856 176.624 176.094 -0.544 0.000 1.495 108 V CA 1.230 63.062 62.300 -0.781 0.000 1.018 108 V CB 0.326 31.297 31.823 -1.419 0.000 0.818 108 V HN 1.442 nan 8.190 nan 0.000 0.436 109 S N 1.035 116.531 115.700 -0.339 0.000 2.709 109 S HA 0.695 5.165 4.470 -0.000 0.000 0.302 109 S C -0.609 173.934 174.600 -0.095 0.000 1.127 109 S CA -0.043 58.082 58.200 -0.125 0.000 0.905 109 S CB 2.187 65.349 63.200 -0.063 0.000 1.151 109 S HN 0.521 nan 8.310 nan 0.000 0.510 110 D N 0.245 120.627 120.400 -0.029 0.000 2.425 110 D HA 0.298 4.938 4.640 -0.000 0.000 0.274 110 D C 1.157 177.470 176.300 0.021 0.000 1.242 110 D CA -0.287 53.708 54.000 -0.008 0.000 1.060 110 D CB -0.909 39.899 40.800 0.013 0.000 1.112 110 D HN 0.433 nan 8.370 nan 0.000 0.561 111 T N -0.942 113.646 114.554 0.057 0.000 2.788 111 T HA -0.091 4.259 4.350 -0.000 0.000 0.268 111 T C 1.400 176.229 174.700 0.215 0.000 1.044 111 T CA 0.943 63.116 62.100 0.121 0.000 1.139 111 T CB -0.117 68.799 68.868 0.079 0.000 0.867 111 T HN 0.291 nan 8.240 nan 0.000 0.454 112 K N 0.575 121.068 120.400 0.155 0.000 2.432 112 K HA 0.163 4.483 4.320 -0.000 0.000 0.196 112 K C 1.693 178.439 176.600 0.243 0.000 1.038 112 K CA 0.644 57.046 56.287 0.192 0.000 0.986 112 K CB -0.387 32.175 32.500 0.104 0.000 0.782 112 K HN 0.513 nan 8.250 nan 0.000 0.485 113 G N 0.635 109.491 108.800 0.093 0.000 2.141 113 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.242 113 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.242 113 G C 0.201 175.085 174.900 -0.027 0.000 0.982 113 G CA 0.237 45.235 45.100 -0.171 0.000 0.662 113 G HN 0.563 nan 8.290 nan 0.000 0.527 114 A N -0.636 122.205 122.820 0.036 0.000 2.282 114 A HA 1.070 5.390 4.320 -0.000 0.000 0.319 114 A C 0.760 178.413 177.584 0.116 0.000 1.121 114 A CA 0.468 52.538 52.037 0.055 0.000 0.836 114 A CB 1.693 20.712 19.000 0.031 0.000 1.146 114 A HN 2.091 nan 8.150 nan 0.000 0.494 115 G N -0.846 108.043 108.800 0.148 0.000 2.430 115 G HA2 0.443 4.403 3.960 -0.000 0.000 0.300 115 G HA3 0.443 4.403 3.960 -0.000 0.000 0.300 115 G C -1.566 173.470 174.900 0.226 0.000 1.330 115 G CA -0.633 44.622 45.100 0.259 0.000 0.813 115 G HN 0.985 nan 8.290 nan 0.000 0.487 116 H N -0.047 119.137 119.070 0.190 0.000 2.697 116 H HA 0.613 5.169 4.556 0.000 0.000 0.270 116 H C -0.873 174.571 175.328 0.194 0.000 1.188 116 H CA -0.810 55.282 56.048 0.074 0.000 1.322 116 H CB 0.191 29.981 29.762 0.047 0.000 1.405 116 H HN 0.566 nan 8.280 nan 0.000 0.502 117 F N 1.651 121.614 119.950 0.021 0.000 2.807 117 F HA 0.525 5.052 4.527 -0.000 0.000 0.316 117 F C -2.471 173.327 175.800 -0.004 0.000 1.162 117 F CA -1.049 56.919 58.000 -0.053 0.000 0.910 117 F CB 0.658 39.631 39.000 -0.045 0.000 1.314 117 F HN -0.032 nan 8.300 nan 0.000 0.454 118 V N 0.995 120.987 119.914 0.130 0.000 2.709 118 V HA 0.972 5.092 4.120 -0.000 0.000 0.308 118 V C -0.122 176.137 176.094 0.275 0.000 1.062 118 V CA 0.018 62.368 62.300 0.083 0.000 0.901 118 V CB 1.290 33.137 31.823 0.041 0.000 1.003 118 V HN 1.418 nan 8.190 nan 0.000 0.425 119 G N 2.333 111.319 108.800 0.310 0.000 2.559 119 G HA2 0.610 4.570 3.960 -0.000 0.000 0.291 119 G HA3 0.610 4.570 3.960 -0.000 0.000 0.291 119 G C -2.037 173.040 174.900 0.295 0.000 1.424 119 G CA -0.499 44.802 45.100 0.335 0.000 0.786 119 G HN 0.551 nan 8.290 nan 0.000 0.485 120 V N 1.055 121.168 119.914 0.332 0.000 2.409 120 V HA 0.514 4.634 4.120 -0.000 0.000 0.291 120 V C -0.106 175.962 176.094 -0.043 0.000 1.020 120 V CA -0.702 61.690 62.300 0.153 0.000 0.848 120 V CB 1.034 33.011 31.823 0.258 0.000 0.990 120 V HN 0.939 nan 8.190 nan 0.000 0.430 121 E N 3.881 123.947 120.200 -0.225 0.000 2.202 121 E HA 0.654 5.004 4.350 -0.000 0.000 0.272 121 E C -1.551 174.670 176.600 -0.632 0.000 0.951 121 E CA -0.725 55.513 56.400 -0.269 0.000 0.813 121 E CB 1.738 31.396 29.700 -0.069 0.000 1.151 121 E HN 0.442 nan 8.360 nan 0.000 0.398 122 F N 1.627 121.513 119.950 -0.106 0.000 2.366 122 F HA 0.219 4.746 4.527 -0.000 0.000 0.357 122 F C -0.145 175.656 175.800 0.003 0.000 1.107 122 F CA -0.938 56.961 58.000 -0.168 0.000 1.208 122 F CB 0.882 39.703 39.000 -0.297 0.000 1.464 122 F HN 0.445 nan 8.300 nan 0.000 0.501 123 D N 1.623 122.009 120.400 -0.025 0.000 2.317 123 D HA 0.076 4.716 4.640 -0.000 0.000 0.252 123 D C 1.002 177.316 176.300 0.023 0.000 1.174 123 D CA 0.249 54.200 54.000 -0.081 0.000 0.866 123 D CB 1.418 41.985 40.800 -0.389 0.000 1.127 123 D HN 0.506 nan 8.370 nan 0.000 0.467 124 T N 1.251 115.907 114.554 0.170 0.000 3.176 124 T HA 0.162 4.512 4.350 -0.000 0.000 0.263 124 T C -0.095 174.746 174.700 0.234 0.000 1.021 124 T CA -0.455 61.763 62.100 0.196 0.000 0.905 124 T CB -0.348 68.645 68.868 0.209 0.000 1.057 124 T HN 0.333 nan 8.240 nan 0.000 0.558 125 Y N 0.845 121.210 120.300 0.108 0.000 2.399 125 Y HA 0.517 5.066 4.550 -0.000 0.000 0.327 125 Y C -0.622 175.383 175.900 0.176 0.000 1.111 125 Y CA -1.264 56.912 58.100 0.127 0.000 1.047 125 Y CB 2.066 40.593 38.460 0.112 0.000 1.259 125 Y HN 0.049 nan 8.280 nan 0.000 0.434 126 S N 4.913 120.384 115.700 -0.382 0.000 2.498 126 S HA 0.242 4.712 4.470 -0.000 0.000 0.314 126 S C -0.868 173.721 174.600 -0.019 0.000 1.141 126 S CA -0.319 57.811 58.200 -0.118 0.000 1.087 126 S CB -0.991 62.110 63.200 -0.165 0.000 1.178 126 S HN 0.666 nan 8.310 nan 0.000 0.533 127 N N 3.085 121.943 118.700 0.264 0.000 2.469 127 N HA 0.153 4.893 4.740 -0.000 0.000 0.239 127 N C 1.114 176.678 175.510 0.089 0.000 1.053 127 N CA -0.327 52.881 53.050 0.264 0.000 0.937 127 N CB 1.349 40.047 38.487 0.353 0.000 1.163 127 N HN 0.576 nan 8.380 nan 0.000 0.509 128 S N 1.455 117.172 115.700 0.027 0.000 2.419 128 S HA -0.242 4.228 4.470 -0.000 0.000 0.235 128 S C 1.584 176.141 174.600 -0.072 0.000 1.019 128 S CA 0.834 59.025 58.200 -0.014 0.000 0.982 128 S CB -0.197 62.995 63.200 -0.012 0.000 0.789 128 S HN 0.733 nan 8.310 nan 0.000 0.490 129 E N 0.716 120.792 120.200 -0.207 0.000 2.338 129 E HA -0.161 4.189 4.350 -0.000 0.000 0.197 129 E C 0.405 176.825 176.600 -0.299 0.000 1.007 129 E CA 0.898 57.104 56.400 -0.323 0.000 0.849 129 E CB -0.440 28.955 29.700 -0.509 0.000 0.774 129 E HN 0.725 nan 8.360 nan 0.000 0.506 130 Y N 0.955 121.294 120.300 0.066 0.000 2.584 130 Y HA 0.297 4.847 4.550 0.000 0.000 0.254 130 Y C 0.036 175.969 175.900 0.054 0.000 1.177 130 Y CA -1.065 57.074 58.100 0.065 0.000 1.216 130 Y CB -0.102 38.410 38.460 0.087 0.000 1.172 130 Y HN -0.096 nan 8.280 nan 0.000 0.529 131 N N 0.989 119.762 118.700 0.122 0.000 2.740 131 N HA -0.196 4.544 4.740 -0.000 0.000 0.248 131 N C -1.028 174.514 175.510 0.054 0.000 1.062 131 N CA 0.926 54.017 53.050 0.069 0.000 0.704 131 N CB -0.963 37.559 38.487 0.059 0.000 0.968 131 N HN 0.353 nan 8.380 nan 0.000 0.547 132 D N 0.621 121.069 120.400 0.081 0.000 2.399 132 D HA 0.259 4.899 4.640 -0.000 0.000 0.241 132 D C -1.766 174.488 176.300 -0.077 0.000 1.133 132 D CA -0.780 53.241 54.000 0.035 0.000 0.890 132 D CB 0.538 41.450 40.800 0.187 0.000 1.201 132 D HN 0.118 nan 8.370 nan 0.000 0.432 133 P HA 0.144 nan 4.420 nan 0.000 0.274 133 P C -1.924 175.335 177.300 -0.067 0.000 1.237 133 P CA -0.965 62.019 63.100 -0.194 0.000 0.793 133 P CB 0.286 31.781 31.700 -0.342 0.000 0.977 134 P HA -0.038 nan 4.420 nan 0.000 0.242 134 P C -0.015 177.299 177.300 0.022 0.000 1.197 134 P CA 0.955 64.049 63.100 -0.010 0.000 0.765 134 P CB -0.030 31.662 31.700 -0.013 0.000 0.936 135 T N -4.139 110.467 114.554 0.085 0.000 2.864 135 T HA 0.387 4.737 4.350 -0.000 0.000 0.289 135 T C -0.461 174.407 174.700 0.281 0.000 1.082 135 T CA -0.853 61.323 62.100 0.127 0.000 1.009 135 T CB 0.938 69.871 68.868 0.109 0.000 1.234 135 T HN -0.311 nan 8.240 nan 0.000 0.526 136 D N 1.747 122.276 120.400 0.215 0.000 2.378 136 D HA 0.345 4.985 4.640 -0.000 0.000 0.238 136 D C 0.339 176.900 176.300 0.436 0.000 1.180 136 D CA 0.721 54.873 54.000 0.253 0.000 0.895 136 D CB 0.146 41.023 40.800 0.129 0.000 1.192 136 D HN 0.831 nan 8.370 nan 0.000 0.438 137 H N -2.936 116.380 119.070 0.411 0.000 2.987 137 H HA 0.480 5.036 4.556 -0.000 0.000 0.316 137 H C -1.628 173.816 175.328 0.192 0.000 1.380 137 H CA -0.945 55.299 56.048 0.326 0.000 1.160 137 H CB -0.060 29.806 29.762 0.174 0.000 1.865 137 H HN 0.108 nan 8.280 nan 0.000 0.521 138 V N 0.421 120.416 119.914 0.136 0.000 2.581 138 V HA 0.731 4.851 4.120 -0.000 0.000 0.303 138 V C 0.519 176.604 176.094 -0.015 0.000 1.041 138 V CA 0.126 62.312 62.300 -0.191 0.000 0.907 138 V CB 1.505 33.130 31.823 -0.331 0.000 0.994 138 V HN 1.067 nan 8.190 nan 0.000 0.442 139 G N 3.390 112.143 108.800 -0.080 0.000 2.690 139 G HA2 0.670 4.630 3.960 -0.000 0.000 0.293 139 G HA3 0.670 4.630 3.960 -0.000 0.000 0.293 139 G C -1.593 173.312 174.900 0.008 0.000 1.399 139 G CA -0.607 44.510 45.100 0.030 0.000 0.890 139 G HN 0.384 nan 8.290 nan 0.000 0.485 140 I N 1.770 122.369 120.570 0.048 0.000 2.321 140 I HA 0.335 4.505 4.170 -0.000 0.000 0.291 140 I C -0.969 175.194 176.117 0.077 0.000 0.998 140 I CA -0.897 60.448 61.300 0.075 0.000 1.227 140 I CB 1.330 39.377 38.000 0.078 0.000 1.368 140 I HN 0.272 nan 8.210 nan 0.000 0.466 141 D N 6.183 126.645 120.400 0.104 0.000 2.308 141 D HA 0.391 5.031 4.640 -0.000 0.000 0.242 141 D C -0.407 175.867 176.300 -0.044 0.000 1.059 141 D CA -0.201 53.845 54.000 0.077 0.000 0.830 141 D CB 2.824 43.768 40.800 0.240 0.000 1.161 141 D HN 0.068 nan 8.370 nan 0.000 0.494 142 V N 4.028 123.858 119.914 -0.140 0.000 2.325 142 V HA 0.192 4.312 4.120 -0.000 0.000 0.280 142 V C 0.235 176.109 176.094 -0.367 0.000 1.016 142 V CA -0.828 61.346 62.300 -0.211 0.000 0.818 142 V CB 0.641 32.413 31.823 -0.085 0.000 1.019 142 V HN 0.547 nan 8.190 nan 0.000 0.434 143 N N 2.019 120.275 118.700 -0.741 0.000 2.714 143 N HA -0.184 4.556 4.740 -0.000 0.000 0.250 143 N C -0.013 175.184 175.510 -0.522 0.000 1.117 143 N CA 1.588 54.201 53.050 -0.728 0.000 0.719 143 N CB -0.649 37.677 38.487 -0.268 0.000 1.081 143 N HN 0.855 nan 8.380 nan 0.000 0.557 144 S N -1.744 113.645 115.700 -0.518 0.000 2.580 144 S HA 0.360 4.830 4.470 -0.000 0.000 0.281 144 S C 0.447 175.112 174.600 0.108 0.000 1.129 144 S CA -0.192 57.971 58.200 -0.062 0.000 0.862 144 S CB 0.975 64.145 63.200 -0.051 0.000 1.090 144 S HN 0.324 nan 8.310 nan 0.000 0.451 145 V N 0.061 120.028 119.914 0.088 0.000 3.623 145 V HA 0.396 4.516 4.120 -0.000 0.000 0.271 145 V C 0.521 176.644 176.094 0.047 0.000 1.248 145 V CA 0.801 63.118 62.300 0.028 0.000 1.156 145 V CB -0.339 31.364 31.823 -0.201 0.000 0.870 145 V HN 0.740 nan 8.190 nan 0.000 0.453 146 D N 2.051 122.490 120.400 0.064 0.000 2.494 146 D HA 0.201 4.841 4.640 -0.000 0.000 0.217 146 D C 0.191 176.532 176.300 0.069 0.000 1.153 146 D CA 0.249 54.312 54.000 0.106 0.000 0.954 146 D CB 0.562 41.428 40.800 0.109 0.000 1.034 146 D HN 0.399 nan 8.370 nan 0.000 0.518 147 S N 1.782 117.530 115.700 0.081 0.000 2.573 147 S HA -0.037 4.433 4.470 -0.000 0.000 0.297 147 S C 1.872 176.496 174.600 0.040 0.000 1.280 147 S CA -0.633 57.606 58.200 0.066 0.000 1.061 147 S CB 1.488 64.739 63.200 0.085 0.000 0.812 147 S HN 0.350 nan 8.310 nan 0.000 0.500 148 V N 3.026 122.959 119.914 0.031 0.000 2.427 148 V HA -0.026 4.094 4.120 -0.000 0.000 0.248 148 V C 1.030 177.139 176.094 0.025 0.000 1.051 148 V CA 1.591 63.904 62.300 0.022 0.000 1.048 148 V CB -0.373 31.462 31.823 0.020 0.000 0.666 148 V HN 0.774 nan 8.190 nan 0.000 0.456 149 K N -0.302 120.118 120.400 0.032 0.000 2.542 149 K HA 0.475 4.795 4.320 -0.000 0.000 0.259 149 K C -1.029 175.593 176.600 0.036 0.000 0.932 149 K CA -0.263 56.042 56.287 0.029 0.000 0.820 149 K CB 2.295 34.814 32.500 0.031 0.000 1.345 149 K HN 0.260 nan 8.250 nan 0.000 0.432 150 T N -1.261 113.310 114.554 0.029 0.000 2.883 150 T HA 0.653 5.003 4.350 -0.000 0.000 0.296 150 T C -1.399 173.334 174.700 0.055 0.000 1.117 150 T CA -0.815 61.313 62.100 0.048 0.000 1.006 150 T CB 1.765 70.634 68.868 0.003 0.000 1.191 150 T HN 0.309 nan 8.240 nan 0.000 0.508 151 V N 1.750 121.722 119.914 0.097 0.000 2.733 151 V HA 0.610 4.730 4.120 -0.000 0.000 0.306 151 V C -2.880 173.329 176.094 0.192 0.000 1.084 151 V CA -2.346 60.020 62.300 0.111 0.000 0.905 151 V CB 2.252 34.129 31.823 0.089 0.000 1.010 151 V HN 0.870 nan 8.190 nan 0.000 0.424 152 P HA 0.179 nan 4.420 nan 0.000 0.265 152 P C -1.479 176.031 177.300 0.350 0.000 1.187 152 P CA 0.539 63.781 63.100 0.237 0.000 0.766 152 P CB 0.292 32.082 31.700 0.151 0.000 0.820 153 W N 2.994 124.374 121.300 0.133 0.000 3.003 153 W HA 0.550 5.210 4.660 0.000 0.000 0.362 153 W C -1.799 174.788 176.519 0.113 0.000 1.213 153 W CA -0.428 56.994 57.345 0.129 0.000 1.157 153 W CB 1.265 30.825 29.460 0.166 0.000 1.493 153 W HN 0.183 nan 8.180 nan 0.000 0.589 154 N N 1.481 119.731 118.700 -0.750 0.000 2.519 154 N HA 0.333 5.073 4.740 -0.000 0.000 0.291 154 N C -2.014 172.789 175.510 -1.178 0.000 1.107 154 N CA -0.267 52.376 53.050 -0.678 0.000 0.904 154 N CB 2.138 40.423 38.487 -0.336 0.000 1.500 154 N HN 0.304 nan 8.380 nan 0.000 0.510 155 S N 2.564 117.736 115.700 -0.879 0.000 2.452 155 S HA 0.471 4.941 4.470 -0.000 0.000 0.284 155 S C -0.715 173.697 174.600 -0.314 0.000 1.171 155 S CA -0.463 57.312 58.200 -0.708 0.000 1.064 155 S CB 0.134 63.122 63.200 -0.354 0.000 0.967 155 S HN 0.336 nan 8.310 nan 0.000 0.484 156 V N 5.247 125.022 119.914 -0.231 0.000 2.350 156 V HA 0.341 4.461 4.120 -0.000 0.000 0.276 156 V C 0.613 176.673 176.094 -0.057 0.000 1.028 156 V CA -0.724 61.503 62.300 -0.122 0.000 0.860 156 V CB 1.356 33.115 31.823 -0.107 0.000 0.990 156 V HN 0.912 nan 8.190 nan 0.000 0.453 157 S N 4.347 120.024 115.700 -0.040 0.000 2.544 157 S HA 0.350 4.820 4.470 -0.000 0.000 0.290 157 S C 1.376 175.970 174.600 -0.009 0.000 1.276 157 S CA 0.855 59.045 58.200 -0.016 0.000 1.075 157 S CB -0.137 63.055 63.200 -0.013 0.000 0.849 157 S HN 1.935 nan 8.310 nan 0.000 0.494 158 G N 2.882 111.684 108.800 0.003 0.000 2.162 158 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.260 158 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.260 158 G C 0.152 175.052 174.900 -0.001 0.000 0.976 158 G CA 0.132 45.235 45.100 0.005 0.000 0.655 158 G HN 1.442 nan 8.290 nan 0.000 0.533 159 A N -0.082 122.733 122.820 -0.007 0.000 2.290 159 A HA 0.750 5.070 4.320 -0.000 0.000 0.310 159 A C 0.380 177.937 177.584 -0.045 0.000 1.202 159 A CA -0.186 51.836 52.037 -0.025 0.000 0.837 159 A CB 1.481 20.458 19.000 -0.038 0.000 1.139 159 A HN 1.078 nan 8.150 nan 0.000 0.509 160 V N 3.850 123.729 119.914 -0.059 0.000 2.427 160 V HA 0.216 4.336 4.120 -0.000 0.000 0.268 160 V C 0.150 176.134 176.094 -0.185 0.000 1.046 160 V CA -0.035 62.203 62.300 -0.103 0.000 0.970 160 V CB 0.786 32.573 31.823 -0.060 0.000 1.001 160 V HN 0.588 nan 8.190 nan 0.000 0.476 161 V N 6.159 125.842 119.914 -0.385 0.000 2.547 161 V HA 0.483 4.603 4.120 -0.000 0.000 0.299 161 V C 0.061 175.825 176.094 -0.550 0.000 1.040 161 V CA -0.947 61.046 62.300 -0.511 0.000 0.913 161 V CB 1.816 33.120 31.823 -0.864 0.000 0.992 161 V HN 0.812 nan 8.190 nan 0.000 0.449 162 K N 2.943 123.127 120.400 -0.359 0.000 2.270 162 K HA 0.829 5.149 4.320 -0.000 0.000 0.255 162 K C -1.525 174.868 176.600 -0.345 0.000 0.936 162 K CA -0.683 55.416 56.287 -0.314 0.000 0.809 162 K CB 2.462 34.854 32.500 -0.181 0.000 1.131 162 K HN 0.427 nan 8.250 nan 0.000 0.427 163 V N 1.527 121.144 119.914 -0.495 0.000 2.789 163 V HA 0.437 4.557 4.120 -0.000 0.000 0.311 163 V C -0.704 175.094 176.094 -0.493 0.000 1.073 163 V CA -0.777 61.209 62.300 -0.524 0.000 0.921 163 V CB 2.286 33.612 31.823 -0.829 0.000 1.009 163 V HN 0.810 nan 8.190 nan 0.000 0.426 164 T N 3.183 117.585 114.554 -0.253 0.000 2.848 164 T HA 0.698 5.048 4.350 -0.000 0.000 0.285 164 T C -0.796 173.870 174.700 -0.055 0.000 0.995 164 T CA -0.464 61.550 62.100 -0.144 0.000 0.970 164 T CB 1.787 70.602 68.868 -0.089 0.000 0.976 164 T HN 0.401 nan 8.240 nan 0.000 0.441 165 V N 4.365 124.289 119.914 0.016 0.000 2.656 165 V HA 0.624 4.744 4.120 -0.000 0.000 0.307 165 V C -0.627 175.513 176.094 0.076 0.000 1.051 165 V CA -0.830 61.534 62.300 0.105 0.000 0.893 165 V CB 1.863 33.840 31.823 0.255 0.000 0.999 165 V HN 0.806 nan 8.190 nan 0.000 0.426 166 I N 4.181 124.755 120.570 0.006 0.000 2.533 166 I HA 0.438 4.608 4.170 -0.000 0.000 0.290 166 I C -1.627 174.384 176.117 -0.177 0.000 1.056 166 I CA -0.735 60.503 61.300 -0.104 0.000 1.057 166 I CB 2.208 40.155 38.000 -0.087 0.000 1.240 166 I HN 0.657 nan 8.210 nan 0.000 0.423 167 Y N 5.150 125.119 120.300 -0.553 0.000 2.326 167 Y HA 0.390 4.939 4.550 -0.000 0.000 0.331 167 Y C -0.781 174.930 175.900 -0.315 0.000 0.962 167 Y CA -0.763 57.020 58.100 -0.528 0.000 1.167 167 Y CB 1.342 39.184 38.460 -1.030 0.000 1.148 167 Y HN 0.531 nan 8.280 nan 0.000 0.463 168 D N 3.261 123.258 120.400 -0.672 0.000 2.359 168 D HA 0.167 4.807 4.640 -0.000 0.000 0.230 168 D C 0.870 176.826 176.300 -0.574 0.000 1.118 168 D CA 0.165 53.894 54.000 -0.451 0.000 0.844 168 D CB 1.341 41.965 40.800 -0.292 0.000 1.059 168 D HN 0.595 nan 8.370 nan 0.000 0.493 169 S N 2.123 117.660 115.700 -0.272 0.000 2.365 169 S HA -0.245 4.225 4.470 -0.000 0.000 0.225 169 S C 1.818 176.361 174.600 -0.096 0.000 1.039 169 S CA 1.314 59.465 58.200 -0.081 0.000 1.033 169 S CB -0.479 62.779 63.200 0.096 0.000 0.887 169 S HN 0.415 nan 8.310 nan 0.000 0.447 170 S N 2.276 117.920 115.700 -0.094 0.000 2.359 170 S HA -0.137 4.333 4.470 -0.000 0.000 0.222 170 S C 2.315 176.863 174.600 -0.088 0.000 1.038 170 S CA 1.940 60.098 58.200 -0.070 0.000 1.051 170 S CB -1.287 61.877 63.200 -0.062 0.000 0.944 170 S HN 0.943 nan 8.310 nan 0.000 0.433 171 T N -1.201 113.274 114.554 -0.132 0.000 3.067 171 T HA 0.247 4.597 4.350 -0.000 0.000 0.257 171 T C 0.442 175.054 174.700 -0.146 0.000 1.105 171 T CA 0.262 62.290 62.100 -0.120 0.000 1.104 171 T CB -0.432 68.365 68.868 -0.118 0.000 0.925 171 T HN 0.372 nan 8.240 nan 0.000 0.498 172 K N 1.292 121.540 120.400 -0.254 0.000 3.117 172 K HA -0.117 4.203 4.320 -0.000 0.000 0.269 172 K C -0.769 175.670 176.600 -0.267 0.000 1.098 172 K CA 0.607 56.726 56.287 -0.281 0.000 0.785 172 K CB -2.398 30.096 32.500 -0.011 0.000 1.242 172 K HN 0.473 nan 8.250 nan 0.000 0.491 173 T N 1.035 115.356 114.554 -0.388 0.000 2.795 173 T HA 0.496 4.846 4.350 -0.000 0.000 0.282 173 T C -0.394 174.187 174.700 -0.199 0.000 0.980 173 T CA -0.718 61.261 62.100 -0.201 0.000 1.012 173 T CB 1.421 70.202 68.868 -0.146 0.000 0.936 173 T HN 0.221 nan 8.240 nan 0.000 0.457 174 L N 4.108 125.353 121.223 0.036 0.000 2.298 174 L HA 0.616 4.956 4.340 -0.000 0.000 0.284 174 L C -0.279 176.646 176.870 0.092 0.000 1.013 174 L CA -0.118 54.818 54.840 0.161 0.000 0.824 174 L CB 1.065 43.324 42.059 0.334 0.000 1.221 174 L HN 0.721 nan 8.230 nan 0.000 0.418 175 S N 3.847 119.580 115.700 0.055 0.000 2.500 175 S HA 0.886 5.356 4.470 -0.000 0.000 0.301 175 S C -0.774 173.862 174.600 0.060 0.000 1.092 175 S CA -0.808 57.417 58.200 0.041 0.000 1.030 175 S CB 1.860 65.060 63.200 0.001 0.000 1.031 175 S HN 0.355 nan 8.310 nan 0.000 0.483 176 V N 1.252 121.201 119.914 0.059 0.000 2.604 176 V HA 0.860 4.980 4.120 -0.000 0.000 0.305 176 V C -0.110 176.002 176.094 0.030 0.000 1.043 176 V CA -0.770 61.567 62.300 0.061 0.000 0.888 176 V CB 1.519 33.392 31.823 0.083 0.000 0.995 176 V HN 1.203 nan 8.190 nan 0.000 0.429 177 A N 4.200 127.026 122.820 0.010 0.000 2.311 177 A HA 0.827 5.147 4.320 -0.000 0.000 0.306 177 A C -0.888 176.686 177.584 -0.016 0.000 1.189 177 A CA -0.511 51.525 52.037 -0.001 0.000 0.791 177 A CB 1.377 20.368 19.000 -0.015 0.000 1.172 177 A HN 0.700 nan 8.150 nan 0.000 0.481 178 V N 2.622 122.543 119.914 0.011 0.000 2.347 178 V HA 0.421 4.541 4.120 -0.000 0.000 0.280 178 V C 0.151 176.267 176.094 0.036 0.000 1.021 178 V CA -0.323 61.984 62.300 0.012 0.000 0.847 178 V CB 1.440 33.287 31.823 0.039 0.000 0.990 178 V HN 0.845 nan 8.190 nan 0.000 0.444 179 T N 5.042 119.588 114.554 -0.014 0.000 2.762 179 T HA 0.301 4.651 4.350 -0.000 0.000 0.303 179 T C 0.309 175.020 174.700 0.018 0.000 0.977 179 T CA -0.383 61.717 62.100 0.000 0.000 0.961 179 T CB 0.081 68.925 68.868 -0.040 0.000 0.944 179 T HN 0.568 nan 8.240 nan 0.000 0.481 180 N N 2.064 120.811 118.700 0.078 0.000 2.354 180 N HA 0.043 4.783 4.740 -0.000 0.000 0.246 180 N C 1.239 176.757 175.510 0.013 0.000 1.285 180 N CA -0.442 52.657 53.050 0.081 0.000 0.925 180 N CB 0.669 39.220 38.487 0.107 0.000 1.174 180 N HN 0.582 nan 8.380 nan 0.000 0.478 181 D N 0.167 120.563 120.400 -0.006 0.000 2.104 181 D HA -0.162 4.478 4.640 -0.000 0.000 0.194 181 D C 1.157 177.449 176.300 -0.013 0.000 0.994 181 D CA 1.441 55.428 54.000 -0.022 0.000 0.830 181 D CB -0.191 40.591 40.800 -0.030 0.000 0.959 181 D HN 0.753 nan 8.370 nan 0.000 0.452 182 N N -1.759 116.936 118.700 -0.008 0.000 2.571 182 N HA 0.031 4.771 4.740 -0.000 0.000 0.189 182 N C 1.342 176.853 175.510 0.002 0.000 1.154 182 N CA 0.724 53.771 53.050 -0.005 0.000 0.907 182 N CB 0.395 38.878 38.487 -0.005 0.000 0.977 182 N HN 0.264 nan 8.380 nan 0.000 0.449 183 G N 0.223 109.026 108.800 0.005 0.000 2.279 183 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.223 183 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.223 183 G C -0.411 174.499 174.900 0.017 0.000 1.015 183 G CA 0.097 45.200 45.100 0.006 0.000 0.621 183 G HN 0.446 nan 8.290 nan 0.000 0.506 184 D N 1.339 121.755 120.400 0.028 0.000 2.400 184 D HA 0.492 5.132 4.640 -0.000 0.000 0.238 184 D C 1.032 177.368 176.300 0.060 0.000 1.157 184 D CA 0.832 54.858 54.000 0.043 0.000 0.889 184 D CB 0.848 41.679 40.800 0.051 0.000 1.199 184 D HN 0.914 nan 8.370 nan 0.000 0.436 185 I N -2.528 118.078 120.570 0.061 0.000 2.646 185 I HA 0.591 4.761 4.170 -0.000 0.000 0.299 185 I C -0.528 175.642 176.117 0.090 0.000 1.036 185 I CA -0.666 60.674 61.300 0.067 0.000 1.074 185 I CB 2.375 40.397 38.000 0.036 0.000 1.258 185 I HN -0.027 nan 8.210 nan 0.000 0.430 186 T N 2.858 117.475 114.554 0.106 0.000 2.848 186 T HA 0.661 5.011 4.350 -0.000 0.000 0.285 186 T C -0.220 174.519 174.700 0.065 0.000 0.995 186 T CA -0.601 61.567 62.100 0.113 0.000 0.970 186 T CB 1.728 70.710 68.868 0.191 0.000 0.976 186 T HN 0.914 nan 8.240 nan 0.000 0.441 187 T N 0.326 114.912 114.554 0.053 0.000 2.916 187 T HA 0.866 5.216 4.350 -0.000 0.000 0.292 187 T C -0.774 173.946 174.700 0.033 0.000 1.055 187 T CA -0.916 61.205 62.100 0.035 0.000 1.009 187 T CB 1.721 70.605 68.868 0.026 0.000 1.118 187 T HN 0.698 nan 8.240 nan 0.000 0.497 188 I N 0.327 120.913 120.570 0.027 0.000 2.743 188 I HA 0.671 4.841 4.170 -0.000 0.000 0.292 188 I C -1.790 174.348 176.117 0.034 0.000 1.343 188 I CA -0.786 60.532 61.300 0.029 0.000 1.038 188 I CB 1.635 39.648 38.000 0.021 0.000 1.311 188 I HN 1.214 nan 8.210 nan 0.000 0.426 189 A N 5.223 128.063 122.820 0.033 0.000 2.498 189 A HA 0.895 5.215 4.320 -0.000 0.000 0.298 189 A C -1.459 176.149 177.584 0.039 0.000 1.075 189 A CA -0.441 51.618 52.037 0.036 0.000 0.714 189 A CB 2.102 21.111 19.000 0.017 0.000 1.299 189 A HN 0.636 nan 8.150 nan 0.000 0.407 190 Q N 0.304 120.135 119.800 0.051 0.000 2.426 190 Q HA 0.519 4.859 4.340 -0.000 0.000 0.278 190 Q C -2.126 173.911 176.000 0.062 0.000 1.007 190 Q CA -0.414 55.421 55.803 0.053 0.000 0.850 190 Q CB 2.041 30.818 28.738 0.065 0.000 1.427 190 Q HN 0.775 nan 8.270 nan 0.000 0.391 191 V N 3.481 123.422 119.914 0.045 0.000 2.432 191 V HA 0.555 4.675 4.120 -0.000 0.000 0.271 191 V C -0.594 175.549 176.094 0.082 0.000 1.046 191 V CA -0.302 62.026 62.300 0.046 0.000 0.945 191 V CB 1.123 32.955 31.823 0.015 0.000 0.992 191 V HN 0.602 nan 8.190 nan 0.000 0.471 192 V N 4.000 124.003 119.914 0.149 0.000 2.482 192 V HA 0.320 4.440 4.120 -0.000 0.000 0.295 192 V C -0.422 175.799 176.094 0.211 0.000 1.026 192 V CA -0.737 61.664 62.300 0.167 0.000 0.856 192 V CB 1.957 33.903 31.823 0.204 0.000 1.001 192 V HN 0.822 nan 8.190 nan 0.000 0.424 193 D N 4.271 124.740 120.400 0.115 0.000 2.435 193 D HA 0.256 4.896 4.640 -0.000 0.000 0.230 193 D C 1.191 177.525 176.300 0.055 0.000 1.215 193 D CA 0.003 54.057 54.000 0.090 0.000 0.947 193 D CB 0.881 41.688 40.800 0.013 0.000 1.048 193 D HN 0.472 nan 8.370 nan 0.000 0.512 194 L N 2.906 124.186 121.223 0.094 0.000 2.127 194 L HA -0.166 4.174 4.340 -0.000 0.000 0.211 194 L C 2.313 179.171 176.870 -0.020 0.000 1.089 194 L CA 0.954 55.817 54.840 0.038 0.000 0.757 194 L CB -0.260 41.803 42.059 0.006 0.000 0.899 194 L HN 0.383 nan 8.230 nan 0.000 0.434 195 K N 0.449 120.715 120.400 -0.223 0.000 2.283 195 K HA -0.109 4.211 4.320 -0.000 0.000 0.202 195 K C 1.782 178.093 176.600 -0.483 0.000 1.048 195 K CA 1.102 56.922 56.287 -0.778 0.000 0.948 195 K CB 0.109 32.072 32.500 -0.896 0.000 0.742 195 K HN 0.288 nan 8.250 nan 0.000 0.458 196 A N 0.012 122.712 122.820 -0.198 0.000 2.252 196 A HA 0.108 4.428 4.320 -0.000 0.000 0.213 196 A C 1.360 178.946 177.584 0.003 0.000 1.188 196 A CA 0.090 52.068 52.037 -0.098 0.000 0.863 196 A CB 0.261 19.213 19.000 -0.080 0.000 0.893 196 A HN 0.056 nan 8.150 nan 0.000 0.495 197 K N -0.828 119.597 120.400 0.042 0.000 2.365 197 K HA 0.423 4.743 4.320 -0.000 0.000 0.195 197 K C 0.054 176.784 176.600 0.216 0.000 1.079 197 K CA 0.395 56.742 56.287 0.099 0.000 0.979 197 K CB 0.317 32.848 32.500 0.053 0.000 0.929 197 K HN 0.405 nan 8.250 nan 0.000 0.523 198 L N 1.765 123.111 121.223 0.206 0.000 2.283 198 L HA 0.453 4.793 4.340 -0.000 0.000 0.259 198 L C -2.452 174.652 176.870 0.391 0.000 1.027 198 L CA -2.203 52.762 54.840 0.207 0.000 0.828 198 L CB 2.329 44.425 42.059 0.063 0.000 1.380 198 L HN -0.145 nan 8.230 nan 0.000 0.425 199 P HA 0.211 nan 4.420 nan 0.000 0.280 199 P C -0.235 176.971 177.300 -0.157 0.000 1.272 199 P CA -0.451 62.739 63.100 0.151 0.000 0.819 199 P CB 1.048 32.768 31.700 0.033 0.000 1.122 200 E N 0.082 119.852 120.200 -0.716 0.000 2.114 200 E HA -0.191 4.159 4.350 -0.000 0.000 0.199 200 E C 0.310 176.645 176.600 -0.443 0.000 1.008 200 E CA 1.448 57.215 56.400 -1.055 0.000 0.810 200 E CB -0.137 29.003 29.700 -0.934 0.000 0.739 200 E HN 0.373 nan 8.360 nan 0.000 0.456 201 R N 0.293 120.631 120.500 -0.271 0.000 2.393 201 R HA 0.347 4.687 4.340 -0.000 0.000 0.310 201 R C -0.546 175.671 176.300 -0.139 0.000 0.968 201 R CA -0.444 55.562 56.100 -0.156 0.000 0.867 201 R CB 1.861 32.084 30.300 -0.127 0.000 1.124 201 R HN -0.048 nan 8.270 nan 0.000 0.450 202 V N -1.524 118.308 119.914 -0.136 0.000 3.182 202 V HA 0.657 4.777 4.120 -0.000 0.000 0.308 202 V C -0.960 174.988 176.094 -0.244 0.000 1.240 202 V CA -1.158 61.007 62.300 -0.225 0.000 1.063 202 V CB 2.492 34.109 31.823 -0.342 0.000 1.076 202 V HN 0.593 nan 8.190 nan 0.000 0.446 203 K N 0.660 120.846 120.400 -0.357 0.000 2.371 203 K HA 0.699 5.019 4.320 -0.000 0.000 0.251 203 K C -1.943 174.311 176.600 -0.577 0.000 0.934 203 K CA -0.331 55.773 56.287 -0.306 0.000 0.798 203 K CB 2.420 34.787 32.500 -0.222 0.000 1.204 203 K HN 0.601 nan 8.250 nan 0.000 0.427 204 F N 0.262 120.000 119.950 -0.355 0.000 2.458 204 F HA 0.674 5.201 4.527 0.000 0.000 0.330 204 F C 0.885 176.299 175.800 -0.643 0.000 1.082 204 F CA -0.081 57.604 58.000 -0.526 0.000 0.995 204 F CB 2.247 41.082 39.000 -0.274 0.000 1.170 204 F HN 0.664 nan 8.300 nan 0.000 0.478 205 G N 1.089 109.272 108.800 -1.029 0.000 2.430 205 G HA2 0.552 4.512 3.960 -0.000 0.000 0.300 205 G HA3 0.552 4.512 3.960 -0.000 0.000 0.300 205 G C -2.243 171.898 174.900 -1.266 0.000 1.330 205 G CA -0.778 43.586 45.100 -1.226 0.000 0.813 205 G HN 0.231 nan 8.290 nan 0.000 0.487 206 F N -0.064 119.638 119.950 -0.413 0.000 2.579 206 F HA 0.894 5.421 4.527 -0.000 0.000 0.324 206 F C 0.543 176.376 175.800 0.055 0.000 1.058 206 F CA -1.286 56.613 58.000 -0.168 0.000 0.944 206 F CB 2.395 41.201 39.000 -0.324 0.000 1.245 206 F HN 0.542 nan 8.300 nan 0.000 0.477 207 S N 0.528 116.354 115.700 0.209 0.000 2.541 207 S HA 0.927 5.397 4.470 -0.000 0.000 0.271 207 S C -1.459 173.055 174.600 -0.143 0.000 1.133 207 S CA -0.262 57.926 58.200 -0.020 0.000 0.876 207 S CB 1.453 64.507 63.200 -0.243 0.000 1.105 207 S HN 1.134 nan 8.310 nan 0.000 0.470 208 A N 1.973 124.658 122.820 -0.225 0.000 2.556 208 A HA 0.968 5.288 4.320 -0.000 0.000 0.294 208 A C -0.575 176.795 177.584 -0.358 0.000 1.091 208 A CA -0.355 51.441 52.037 -0.401 0.000 0.704 208 A CB 1.557 20.194 19.000 -0.605 0.000 1.300 208 A HN 1.777 nan 8.150 nan 0.000 0.406 209 S N -0.728 114.736 115.700 -0.393 0.000 2.615 209 S HA 0.927 5.397 4.470 -0.000 0.000 0.269 209 S C -0.200 174.323 174.600 -0.129 0.000 1.161 209 S CA -0.149 57.920 58.200 -0.218 0.000 0.817 209 S CB 1.192 64.291 63.200 -0.168 0.000 1.131 209 S HN 2.283 nan 8.310 nan 0.000 0.467 210 G N -0.012 108.742 108.800 -0.076 0.000 2.788 210 G HA2 0.800 4.760 3.960 -0.000 0.000 0.293 210 G HA3 0.800 4.760 3.960 -0.000 0.000 0.293 210 G C -0.523 174.337 174.900 -0.066 0.000 1.392 210 G CA -0.138 44.937 45.100 -0.042 0.000 0.810 210 G HN 1.597 nan 8.290 nan 0.000 0.508 211 S N -1.613 114.044 115.700 -0.072 0.000 3.255 211 S HA 0.505 4.975 4.470 -0.000 0.000 0.305 211 S C 1.293 175.862 174.600 -0.051 0.000 1.067 211 S CA -0.091 58.070 58.200 -0.065 0.000 0.966 211 S CB 0.628 63.779 63.200 -0.082 0.000 1.366 211 S HN 0.738 nan 8.310 nan 0.000 0.717 212 L N 0.442 121.652 121.223 -0.022 0.000 2.049 212 L HA 0.292 4.632 4.340 -0.000 0.000 0.203 212 L C 2.179 179.101 176.870 0.087 0.000 1.074 212 L CA 1.832 56.683 54.840 0.018 0.000 0.749 212 L CB -0.932 41.142 42.059 0.025 0.000 0.907 212 L HN 0.885 nan 8.230 nan 0.000 0.439 213 G N -1.216 107.638 108.800 0.090 0.000 2.744 213 G HA2 0.093 4.053 3.960 -0.000 0.000 0.211 213 G HA3 0.093 4.053 3.960 -0.000 0.000 0.211 213 G C 0.686 175.706 174.900 0.200 0.000 1.146 213 G CA 0.401 45.614 45.100 0.188 0.000 0.787 213 G HN 0.461 nan 8.290 nan 0.000 0.534 214 G N 0.409 109.236 108.800 0.045 0.000 2.356 214 G HA2 0.626 4.586 3.960 -0.000 0.000 0.312 214 G HA3 0.626 4.586 3.960 -0.000 0.000 0.312 214 G C -0.516 174.368 174.900 -0.026 0.000 1.096 214 G CA -0.621 44.487 45.100 0.013 0.000 0.950 214 G HN 0.257 nan 8.290 nan 0.000 0.428 215 R N 1.313 121.800 120.500 -0.020 0.000 2.643 215 R HA 0.576 4.916 4.340 -0.000 0.000 0.269 215 R C -0.861 175.410 176.300 -0.049 0.000 1.037 215 R CA -0.879 55.152 56.100 -0.115 0.000 0.894 215 R CB 2.473 32.500 30.300 -0.454 0.000 1.238 215 R HN 0.797 nan 8.270 nan 0.000 0.459 216 Q N 1.380 121.131 119.800 -0.082 0.000 2.756 216 Q HA 0.400 4.740 4.340 -0.000 0.000 0.295 216 Q C -1.361 174.481 176.000 -0.263 0.000 0.903 216 Q CA -0.939 54.773 55.803 -0.152 0.000 0.768 216 Q CB 1.144 29.770 28.738 -0.187 0.000 1.472 216 Q HN 0.493 nan 8.270 nan 0.000 0.416 217 I N 1.756 122.192 120.570 -0.223 0.000 2.441 217 I HA 0.249 4.419 4.170 -0.000 0.000 0.287 217 I C -0.745 175.202 176.117 -0.282 0.000 1.049 217 I CA -0.408 60.796 61.300 -0.159 0.000 1.381 217 I CB 0.401 38.366 38.000 -0.057 0.000 1.409 217 I HN 0.538 nan 8.210 nan 0.000 0.523 218 H N 6.445 125.519 119.070 0.006 0.000 2.762 218 H HA 0.548 5.104 4.556 -0.000 0.000 0.310 218 H C -0.875 174.453 175.328 -0.000 0.000 1.004 218 H CA -0.419 55.627 56.048 -0.003 0.000 1.267 218 H CB 1.066 30.803 29.762 -0.041 0.000 1.437 218 H HN 0.378 nan 8.280 nan 0.000 0.498 219 L N 3.928 125.224 121.223 0.122 0.000 2.334 219 L HA 0.471 4.811 4.340 -0.000 0.000 0.276 219 L C -0.598 176.328 176.870 0.092 0.000 1.014 219 L CA -0.949 53.948 54.840 0.095 0.000 0.815 219 L CB 1.776 43.895 42.059 0.100 0.000 1.268 219 L HN 0.503 nan 8.230 nan 0.000 0.428 220 I N 2.707 123.298 120.570 0.035 0.000 2.362 220 I HA 0.338 4.508 4.170 -0.000 0.000 0.289 220 I C 0.699 176.927 176.117 0.185 0.000 0.994 220 I CA -0.156 61.152 61.300 0.013 0.000 1.158 220 I CB 1.650 39.552 38.000 -0.164 0.000 1.315 220 I HN 0.711 nan 8.210 nan 0.000 0.451 221 R N 3.023 123.699 120.500 0.294 0.000 2.146 221 R HA 0.168 4.508 4.340 -0.000 0.000 0.206 221 R C 0.285 176.903 176.300 0.530 0.000 1.049 221 R CA 0.363 56.684 56.100 0.369 0.000 1.029 221 R CB 0.365 30.797 30.300 0.220 0.000 0.949 221 R HN 0.766 nan 8.270 nan 0.000 0.471 222 S N -1.563 114.475 115.700 0.562 0.000 2.615 222 S HA 0.538 5.008 4.470 -0.000 0.000 0.269 222 S C -2.126 172.956 174.600 0.803 0.000 1.161 222 S CA -0.988 57.544 58.200 0.554 0.000 0.817 222 S CB 2.086 65.474 63.200 0.313 0.000 1.131 222 S HN 0.257 nan 8.310 nan 0.000 0.467 223 W N 1.670 123.282 121.300 0.520 0.000 4.020 223 W HA 0.600 5.260 4.660 0.001 0.000 0.293 223 W C -1.565 175.211 176.519 0.428 0.000 1.236 223 W CA -0.237 57.476 57.345 0.614 0.000 1.265 223 W CB 1.142 31.156 29.460 0.922 0.000 1.248 223 W HN 1.262 nan 8.180 nan 0.000 0.501 224 S N 4.516 120.360 115.700 0.239 0.000 2.542 224 S HA 0.912 5.382 4.470 -0.000 0.000 0.293 224 S C -1.456 172.897 174.600 -0.412 0.000 1.089 224 S CA -0.623 57.446 58.200 -0.217 0.000 0.961 224 S CB 2.819 65.955 63.200 -0.108 0.000 1.062 224 S HN 0.734 nan 8.310 nan 0.000 0.483 225 F N 0.372 119.679 119.950 -1.071 0.000 2.641 225 F HA 0.697 5.224 4.527 -0.000 0.000 0.308 225 F C -1.419 173.892 175.800 -0.815 0.000 1.105 225 F CA 0.031 57.424 58.000 -1.012 0.000 0.964 225 F CB 1.999 39.961 39.000 -1.731 0.000 1.294 225 F HN 0.784 nan 8.300 nan 0.000 0.442 226 T N 2.966 116.869 114.554 -1.084 0.000 3.041 226 T HA 0.607 4.957 4.350 -0.000 0.000 0.321 226 T C -1.525 172.713 174.700 -0.770 0.000 1.184 226 T CA -0.808 60.897 62.100 -0.659 0.000 1.050 226 T CB 1.592 70.243 68.868 -0.362 0.000 1.159 226 T HN 0.755 nan 8.240 nan 0.000 0.469 227 S N 1.273 116.743 115.700 -0.383 0.000 2.549 227 S HA 0.869 5.339 4.470 -0.000 0.000 0.280 227 S C -1.076 173.527 174.600 0.005 0.000 1.109 227 S CA -0.759 57.361 58.200 -0.133 0.000 0.905 227 S CB 2.172 65.405 63.200 0.054 0.000 1.081 227 S HN 0.557 nan 8.310 nan 0.000 0.477 228 T N 2.716 117.304 114.554 0.057 0.000 2.928 228 T HA 0.559 4.909 4.350 -0.000 0.000 0.296 228 T C -1.412 173.349 174.700 0.102 0.000 1.000 228 T CA -0.441 61.695 62.100 0.061 0.000 0.989 228 T CB 1.220 70.103 68.868 0.024 0.000 1.005 228 T HN 0.716 nan 8.240 nan 0.000 0.442 229 L N 4.342 125.629 121.223 0.106 0.000 2.322 229 L HA 0.661 5.001 4.340 -0.000 0.000 0.281 229 L C -0.849 176.074 176.870 0.089 0.000 1.014 229 L CA -0.657 54.256 54.840 0.121 0.000 0.815 229 L CB 0.883 43.025 42.059 0.138 0.000 1.247 229 L HN 0.655 nan 8.230 nan 0.000 0.421 230 I N 4.270 124.891 120.570 0.085 0.000 2.379 230 I HA 0.146 4.316 4.170 -0.000 0.000 0.290 230 I C 0.302 176.460 176.117 0.068 0.000 1.063 230 I CA -0.054 61.285 61.300 0.064 0.000 1.351 230 I CB 0.856 38.889 38.000 0.055 0.000 1.410 230 I HN 0.705 nan 8.210 nan 0.000 0.505 231 T N 1.274 115.862 114.554 0.056 0.000 3.629 231 T HA 0.388 4.737 4.350 -0.000 0.000 0.317 231 T C 0.011 174.737 174.700 0.044 0.000 1.690 231 T CA -0.550 61.582 62.100 0.054 0.000 1.276 231 T CB 0.133 69.029 68.868 0.047 0.000 1.205 231 T HN 0.707 nan 8.240 nan 0.000 0.824 232 T N 0.000 114.581 114.554 0.046 0.000 3.816 232 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 232 T CA 0.000 62.122 62.100 0.037 0.000 1.349 232 T CB 0.000 68.886 68.868 0.029 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658