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 1jx2_1_B DATA FIRST_RESID 2 DATA SEQUENCE DQLIPVINKL QDVFNTLGSD PLDLPQIVVV GSQSSGKSSV LENIVGRDFL DATA SEQUENCE PXXXXXXXXR PLILQLTHLP IADDGSQTQE WGEFLHKPND MFYDFSEIRE DATA SEQUENCE EIIRDTDXXX XXXXXISAQP INLKIYSPHV VNLTLVDLPG IXXXXXXXXX DATA SEQUENCE TDIEQQIRRM VMAYIKKQNA IIVAVTPANT DLANSDALQL AKEVDPEGKR DATA SEQUENCE TIGVITKLDL MDKGTDAMEV LTGRVIPLTL GFIGVINRSQ EDIIAKKSIR DATA SEQUENCE ESLKSEILYF KNHPIYKSIA NRSGTAYLSK TLNKLLMFHI RDTLPDLKVK DATA SEQUENCE VSKMLS 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.267 176.300 -0.054 0.000 2.045 2 D CA 0.000 53.962 54.000 -0.063 0.000 0.868 2 D CB 0.000 40.749 40.800 -0.085 0.000 0.688 3 Q N 0.660 120.434 119.800 -0.043 0.000 2.656 3 Q HA 0.377 4.717 4.340 0.000 0.000 0.389 3 Q C 0.368 176.347 176.000 -0.034 0.000 0.883 3 Q CA -0.016 55.768 55.803 -0.031 0.000 1.056 3 Q CB 0.872 29.602 28.738 -0.013 0.000 1.391 3 Q HN 0.303 nan 8.270 nan 0.000 0.399 4 L N -0.254 120.938 121.223 -0.052 0.000 2.179 4 L HA -0.062 4.279 4.340 0.000 0.000 0.208 4 L C 1.961 178.809 176.870 -0.037 0.000 1.096 4 L CA 0.921 55.731 54.840 -0.050 0.000 0.779 4 L CB -0.045 41.970 42.059 -0.073 0.000 0.922 4 L HN 0.508 nan 8.230 nan 0.000 0.443 5 I N 0.290 120.837 120.570 -0.038 0.000 2.163 5 I HA -0.226 3.944 4.170 0.000 0.000 0.243 5 I C -0.347 175.758 176.117 -0.020 0.000 1.085 5 I CA 1.582 62.865 61.300 -0.029 0.000 1.347 5 I CB -1.314 36.666 38.000 -0.033 0.000 1.044 5 I HN 0.200 nan 8.210 nan 0.000 0.408 6 P HA -0.114 nan 4.420 nan 0.000 0.217 6 P C 1.978 179.281 177.300 0.004 0.000 1.150 6 P CA 1.119 64.218 63.100 -0.003 0.000 0.832 6 P CB 0.058 31.762 31.700 0.007 0.000 0.787 7 V N -0.047 119.868 119.914 0.001 0.000 2.287 7 V HA -0.231 3.890 4.120 0.000 0.000 0.248 7 V C 2.263 178.367 176.094 0.016 0.000 1.053 7 V CA 1.649 63.954 62.300 0.008 0.000 1.027 7 V CB -1.095 30.727 31.823 -0.002 0.000 0.646 7 V HN 0.049 nan 8.190 nan 0.000 0.447 8 I N 0.374 120.948 120.570 0.006 0.000 2.394 8 I HA -0.177 3.993 4.170 0.000 0.000 0.251 8 I C 2.170 178.302 176.117 0.026 0.000 1.136 8 I CA 1.368 62.676 61.300 0.014 0.000 1.425 8 I CB -1.820 36.179 38.000 -0.001 0.000 1.079 8 I HN 0.460 nan 8.210 nan 0.000 0.425 9 N N 0.553 119.261 118.700 0.012 0.000 2.166 9 N HA -0.192 4.548 4.740 0.000 0.000 0.186 9 N C 1.859 177.383 175.510 0.023 0.000 1.019 9 N CA 0.800 53.855 53.050 0.009 0.000 0.856 9 N CB 0.071 38.551 38.487 -0.011 0.000 0.993 9 N HN 0.191 nan 8.380 nan 0.000 0.426 10 K N 1.471 121.887 120.400 0.028 0.000 2.002 10 K HA -0.049 4.271 4.320 0.000 0.000 0.209 10 K C 2.032 178.661 176.600 0.048 0.000 1.048 10 K CA 0.913 57.217 56.287 0.029 0.000 0.930 10 K CB -0.626 31.892 32.500 0.029 0.000 0.714 10 K HN 0.226 nan 8.250 nan 0.000 0.438 11 L N 0.746 122.029 121.223 0.100 0.000 2.079 11 L HA -0.203 4.138 4.340 0.000 0.000 0.210 11 L C 2.778 179.781 176.870 0.222 0.000 1.081 11 L CA 1.267 56.244 54.840 0.228 0.000 0.752 11 L CB -0.396 41.793 42.059 0.216 0.000 0.896 11 L HN 0.331 nan 8.230 nan 0.000 0.433 12 Q N 0.028 119.900 119.800 0.120 0.000 2.084 12 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 12 Q C 1.602 177.642 176.000 0.067 0.000 0.978 12 Q CA 1.637 57.499 55.803 0.099 0.000 0.844 12 Q CB 0.144 28.920 28.738 0.063 0.000 0.898 12 Q HN 0.477 nan 8.270 nan 0.000 0.426 13 D N -0.606 119.812 120.400 0.030 0.000 2.224 13 D HA -0.091 4.549 4.640 0.000 0.000 0.205 13 D C 1.735 177.999 176.300 -0.060 0.000 0.965 13 D CA 0.660 54.661 54.000 0.001 0.000 0.852 13 D CB 0.246 41.045 40.800 -0.001 0.000 0.947 13 D HN 0.132 nan 8.370 nan 0.000 0.494 14 V N -0.484 119.347 119.914 -0.139 0.000 2.725 14 V HA -0.037 4.083 4.120 0.000 0.000 0.247 14 V C 1.379 177.149 176.094 -0.540 0.000 1.058 14 V CA 1.045 63.096 62.300 -0.415 0.000 1.080 14 V CB -0.182 31.231 31.823 -0.684 0.000 0.713 14 V HN 0.085 nan 8.190 nan 0.000 0.465 15 F N -0.817 119.138 119.950 0.008 0.000 2.746 15 F HA 0.308 4.835 4.527 0.000 0.000 0.313 15 F C 1.227 177.029 175.800 0.002 0.000 1.095 15 F CA -0.067 57.934 58.000 0.003 0.000 1.224 15 F CB 0.120 39.117 39.000 -0.005 0.000 1.060 15 F HN 0.111 nan 8.300 nan 0.000 0.584 16 N N -0.544 118.253 118.700 0.162 0.000 2.275 16 N HA 0.021 4.761 4.740 0.000 0.000 0.236 16 N C 1.559 177.118 175.510 0.081 0.000 1.154 16 N CA 0.549 53.663 53.050 0.106 0.000 0.866 16 N CB -0.040 38.504 38.487 0.095 0.000 1.093 16 N HN 0.180 nan 8.380 nan 0.000 0.515 17 T N -1.862 112.731 114.554 0.064 0.000 2.851 17 T HA 0.013 4.363 4.350 0.000 0.000 0.262 17 T C 1.525 176.256 174.700 0.052 0.000 1.043 17 T CA 0.692 62.825 62.100 0.054 0.000 1.140 17 T CB -0.296 68.593 68.868 0.036 0.000 0.872 17 T HN 0.135 nan 8.240 nan 0.000 0.446 18 L N 1.004 122.256 121.223 0.048 0.000 2.622 18 L HA 0.287 4.627 4.340 0.000 0.000 0.233 18 L C 1.985 178.883 176.870 0.047 0.000 1.156 18 L CA 0.623 55.487 54.840 0.041 0.000 0.866 18 L CB -0.634 41.447 42.059 0.037 0.000 0.980 18 L HN 0.720 nan 8.230 nan 0.000 0.448 19 G N -0.956 107.881 108.800 0.061 0.000 2.141 19 G HA2 -0.227 3.733 3.960 0.000 0.000 0.231 19 G HA3 -0.227 3.733 3.960 0.000 0.000 0.231 19 G C 0.144 175.062 174.900 0.030 0.000 0.984 19 G CA 0.099 45.244 45.100 0.076 0.000 0.660 19 G HN 0.295 nan 8.290 nan 0.000 0.525 20 S N -0.458 115.251 115.700 0.015 0.000 2.578 20 S HA 0.614 5.085 4.470 0.000 0.000 0.301 20 S C -0.718 173.863 174.600 -0.033 0.000 1.091 20 S CA -0.333 57.852 58.200 -0.024 0.000 1.032 20 S CB 2.003 65.203 63.200 0.001 0.000 1.064 20 S HN 0.316 nan 8.310 nan 0.000 0.508 21 D N 1.572 121.922 120.400 -0.083 0.000 2.607 21 D HA 0.337 4.977 4.640 0.000 0.000 0.318 21 D C -1.422 174.831 176.300 -0.079 0.000 1.212 21 D CA -1.931 52.021 54.000 -0.079 0.000 0.861 21 D CB 0.725 41.439 40.800 -0.143 0.000 1.064 21 D HN 0.150 nan 8.370 nan 0.000 0.500 22 P HA -0.111 nan 4.420 nan 0.000 0.220 22 P C 1.253 178.474 177.300 -0.132 0.000 1.148 22 P CA 0.587 63.630 63.100 -0.094 0.000 0.803 22 P CB 0.559 32.204 31.700 -0.093 0.000 0.782 23 L N -0.624 120.507 121.223 -0.153 0.000 2.592 23 L HA 0.110 4.450 4.340 0.000 0.000 0.227 23 L C -0.001 176.806 176.870 -0.104 0.000 1.127 23 L CA 0.123 54.866 54.840 -0.162 0.000 0.884 23 L CB -0.652 41.276 42.059 -0.217 0.000 1.065 23 L HN -0.081 nan 8.230 nan 0.000 0.457 24 D N 1.002 121.352 120.400 -0.085 0.000 2.697 24 D HA -0.176 4.464 4.640 0.000 0.000 0.238 24 D C -0.126 176.143 176.300 -0.052 0.000 1.152 24 D CA 0.476 54.437 54.000 -0.064 0.000 0.666 24 D CB -0.796 39.969 40.800 -0.058 0.000 1.037 24 D HN 0.019 nan 8.370 nan 0.000 0.423 25 L N 1.301 122.499 121.223 -0.043 0.000 2.499 25 L HA 0.141 4.482 4.340 0.000 0.000 0.273 25 L C -1.361 175.503 176.870 -0.009 0.000 1.195 25 L CA -0.803 54.020 54.840 -0.027 0.000 0.882 25 L CB -0.196 41.864 42.059 0.001 0.000 1.133 25 L HN -0.011 nan 8.230 nan 0.000 0.483 26 P HA 0.090 nan 4.420 nan 0.000 0.270 26 P C -1.150 176.208 177.300 0.096 0.000 1.242 26 P CA -0.156 62.925 63.100 -0.031 0.000 0.768 26 P CB 0.657 32.168 31.700 -0.315 0.000 0.820 27 Q N 2.294 122.201 119.800 0.177 0.000 2.615 27 Q HA 0.627 4.967 4.340 0.000 0.000 0.298 27 Q C -0.620 175.446 176.000 0.109 0.000 1.023 27 Q CA -1.027 54.852 55.803 0.127 0.000 0.768 27 Q CB 2.036 30.835 28.738 0.102 0.000 1.500 27 Q HN 0.369 nan 8.270 nan 0.000 0.441 28 I N 1.512 122.121 120.570 0.064 0.000 2.389 28 I HA 0.383 4.553 4.170 0.000 0.000 0.288 28 I C -0.964 175.169 176.117 0.027 0.000 0.999 28 I CA -0.932 60.381 61.300 0.021 0.000 1.129 28 I CB 1.720 39.719 38.000 -0.001 0.000 1.288 28 I HN 0.216 nan 8.210 nan 0.000 0.444 29 V N 7.214 127.141 119.914 0.021 0.000 2.384 29 V HA 0.339 4.459 4.120 0.000 0.000 0.287 29 V C 0.048 176.129 176.094 -0.021 0.000 1.020 29 V CA -0.747 61.563 62.300 0.018 0.000 0.850 29 V CB 1.859 33.721 31.823 0.066 0.000 0.987 29 V HN 0.376 nan 8.190 nan 0.000 0.436 30 V N 5.716 125.607 119.914 -0.040 0.000 2.383 30 V HA 0.486 4.606 4.120 0.000 0.000 0.275 30 V C -0.037 176.025 176.094 -0.054 0.000 1.036 30 V CA -0.443 61.830 62.300 -0.045 0.000 0.889 30 V CB 1.454 33.253 31.823 -0.040 0.000 0.985 30 V HN 0.594 nan 8.190 nan 0.000 0.459 31 V N 3.874 123.762 119.914 -0.045 0.000 2.540 31 V HA 0.995 5.115 4.120 0.000 0.000 0.302 31 V C 0.449 176.524 176.094 -0.031 0.000 1.035 31 V CA 0.094 62.369 62.300 -0.041 0.000 0.873 31 V CB 1.667 33.471 31.823 -0.032 0.000 0.992 31 V HN 1.114 nan 8.190 nan 0.000 0.428 32 G N 2.178 110.961 108.800 -0.030 0.000 2.576 32 G HA2 0.574 4.535 3.960 0.000 0.000 0.290 32 G HA3 0.574 4.535 3.960 0.000 0.000 0.290 32 G C -0.694 174.195 174.900 -0.020 0.000 1.442 32 G CA 0.001 45.089 45.100 -0.020 0.000 0.792 32 G HN 0.908 nan 8.290 nan 0.000 0.491 33 S N -0.832 114.861 115.700 -0.012 0.000 2.614 33 S HA 0.221 4.691 4.470 0.000 0.000 0.265 33 S C 1.196 175.785 174.600 -0.017 0.000 1.303 33 S CA 0.081 58.274 58.200 -0.012 0.000 1.000 33 S CB 1.405 64.602 63.200 -0.006 0.000 0.935 33 S HN 0.689 nan 8.310 nan 0.000 0.551 34 Q N 0.814 120.603 119.800 -0.018 0.000 2.291 34 Q HA -0.067 4.273 4.340 0.000 0.000 0.206 34 Q C 1.575 177.564 176.000 -0.020 0.000 0.976 34 Q CA 1.421 57.211 55.803 -0.021 0.000 0.875 34 Q CB -0.323 28.403 28.738 -0.019 0.000 0.927 34 Q HN 0.918 nan 8.270 nan 0.000 0.450 35 S N -1.085 114.607 115.700 -0.014 0.000 2.593 35 S HA 0.106 4.576 4.470 0.000 0.000 0.236 35 S C 1.500 176.093 174.600 -0.010 0.000 0.991 35 S CA 0.042 58.234 58.200 -0.013 0.000 0.963 35 S CB 0.458 63.653 63.200 -0.009 0.000 0.865 35 S HN 0.280 nan 8.310 nan 0.000 0.488 36 S N 1.174 116.868 115.700 -0.011 0.000 2.481 36 S HA 0.296 4.766 4.470 0.000 0.000 0.231 36 S C 1.714 176.308 174.600 -0.009 0.000 0.996 36 S CA 0.604 58.801 58.200 -0.006 0.000 0.942 36 S CB -1.016 62.181 63.200 -0.005 0.000 0.768 36 S HN 1.634 nan 8.310 nan 0.000 0.520 37 G N 2.447 111.236 108.800 -0.017 0.000 2.198 37 G HA2 -0.340 3.620 3.960 0.000 0.000 0.257 37 G HA3 -0.340 3.620 3.960 0.000 0.000 0.257 37 G C 0.572 175.459 174.900 -0.022 0.000 1.042 37 G CA 0.527 45.614 45.100 -0.021 0.000 0.791 37 G HN 0.793 nan 8.290 nan 0.000 0.502 38 K N -0.183 120.202 120.400 -0.025 0.000 2.103 38 K HA 0.015 4.335 4.320 0.000 0.000 0.204 38 K C 2.613 179.192 176.600 -0.036 0.000 1.052 38 K CA 1.784 58.056 56.287 -0.025 0.000 0.945 38 K CB -0.407 32.076 32.500 -0.028 0.000 0.722 38 K HN 0.740 nan 8.250 nan 0.000 0.443 39 S N 1.490 117.157 115.700 -0.054 0.000 2.399 39 S HA -0.196 4.274 4.470 0.000 0.000 0.231 39 S C 2.222 176.772 174.600 -0.083 0.000 1.022 39 S CA 1.336 59.484 58.200 -0.087 0.000 0.983 39 S CB -0.615 62.518 63.200 -0.111 0.000 0.803 39 S HN 0.549 nan 8.310 nan 0.000 0.480 40 S N 1.526 117.194 115.700 -0.054 0.000 2.406 40 S HA 0.006 4.476 4.470 0.000 0.000 0.228 40 S C 1.817 176.412 174.600 -0.009 0.000 1.020 40 S CA 0.822 59.000 58.200 -0.036 0.000 0.965 40 S CB -0.970 62.214 63.200 -0.027 0.000 0.798 40 S HN 0.369 nan 8.310 nan 0.000 0.488 41 V N 2.539 122.449 119.914 -0.006 0.000 2.332 41 V HA -0.145 3.975 4.120 0.000 0.000 0.248 41 V C 2.580 178.692 176.094 0.029 0.000 1.055 41 V CA 1.876 64.183 62.300 0.012 0.000 1.038 41 V CB -0.912 30.914 31.823 0.005 0.000 0.651 41 V HN 0.482 nan 8.190 nan 0.000 0.450 42 L N -0.403 120.836 121.223 0.027 0.000 2.056 42 L HA -0.172 4.169 4.340 0.000 0.000 0.207 42 L C 2.559 179.530 176.870 0.168 0.000 1.078 42 L CA 1.704 56.593 54.840 0.081 0.000 0.749 42 L CB -0.737 41.364 42.059 0.069 0.000 0.901 42 L HN 0.376 nan 8.230 nan 0.000 0.433 43 E N 0.178 120.443 120.200 0.108 0.000 2.204 43 E HA -0.175 4.175 4.350 0.000 0.000 0.194 43 E C 1.805 178.495 176.600 0.150 0.000 0.989 43 E CA 0.991 57.506 56.400 0.191 0.000 0.824 43 E CB -0.175 29.537 29.700 0.020 0.000 0.756 43 E HN 0.582 nan 8.360 nan 0.000 0.477 44 N N 0.535 119.286 118.700 0.084 0.000 2.171 44 N HA -0.072 4.668 4.740 0.000 0.000 0.184 44 N C 1.908 177.458 175.510 0.068 0.000 1.021 44 N CA 0.575 53.663 53.050 0.063 0.000 0.854 44 N CB 0.044 38.558 38.487 0.045 0.000 0.994 44 N HN 0.073 nan 8.380 nan 0.000 0.426 45 I N 0.505 121.118 120.570 0.072 0.000 2.315 45 I HA -0.184 3.986 4.170 0.000 0.000 0.248 45 I C 1.927 178.082 176.117 0.063 0.000 1.117 45 I CA 0.748 62.082 61.300 0.055 0.000 1.404 45 I CB -0.022 38.002 38.000 0.041 0.000 1.071 45 I HN -0.015 nan 8.210 nan 0.000 0.419 46 V N 0.551 120.530 119.914 0.108 0.000 2.548 46 V HA -0.023 4.098 4.120 0.000 0.000 0.249 46 V C 1.672 177.808 176.094 0.070 0.000 1.055 46 V CA 1.492 63.843 62.300 0.086 0.000 1.065 46 V CB -0.859 31.052 31.823 0.148 0.000 0.681 46 V HN 0.722 nan 8.190 nan 0.000 0.462 47 G N 0.541 109.388 108.800 0.079 0.000 2.142 47 G HA2 -0.268 3.692 3.960 0.000 0.000 0.225 47 G HA3 -0.268 3.692 3.960 0.000 0.000 0.225 47 G C 0.125 175.016 174.900 -0.015 0.000 1.015 47 G CA 0.405 45.518 45.100 0.022 0.000 0.716 47 G HN 0.640 nan 8.290 nan 0.000 0.508 48 R N 0.031 120.571 120.500 0.066 0.000 2.725 48 R HA 0.307 4.647 4.340 0.000 0.000 0.254 48 R C -1.204 175.262 176.300 0.277 0.000 1.076 48 R CA -0.334 55.792 56.100 0.043 0.000 0.940 48 R CB 0.819 30.974 30.300 -0.241 0.000 1.260 48 R HN 0.215 nan 8.270 nan 0.000 0.466 49 D N 3.707 124.233 120.400 0.209 0.000 2.389 49 D HA 0.133 4.773 4.640 0.000 0.000 0.247 49 D C 0.374 176.929 176.300 0.425 0.000 1.128 49 D CA 0.097 54.231 54.000 0.222 0.000 0.884 49 D CB 0.611 41.474 40.800 0.105 0.000 1.194 49 D HN 0.560 nan 8.370 nan 0.000 0.441 50 F N -1.632 118.410 119.950 0.154 0.000 3.250 50 F HA 0.266 4.793 4.527 0.000 0.000 0.380 50 F C -1.240 174.608 175.800 0.080 0.000 1.184 50 F CA -0.830 57.262 58.000 0.154 0.000 0.890 50 F CB -0.186 38.924 39.000 0.182 0.000 1.634 50 F HN 0.130 nan 8.300 nan 0.000 0.499 51 L N 2.757 123.649 121.223 -0.551 0.000 2.334 51 L HA 0.645 4.985 4.340 0.000 0.000 0.275 51 L C -1.908 174.861 176.870 -0.169 0.000 1.036 51 L CA -1.907 52.674 54.840 -0.432 0.000 0.807 51 L CB 1.186 42.905 42.059 -0.566 0.000 1.231 51 L HN -0.197 nan 8.230 nan 0.000 0.438 62 P HA 0.119 nan 4.420 nan 0.000 0.271 62 P C -1.275 176.008 177.300 -0.028 0.000 1.218 62 P CA -0.496 62.549 63.100 -0.091 0.000 0.780 62 P CB 0.545 32.177 31.700 -0.114 0.000 0.901 63 L N 3.986 125.190 121.223 -0.033 0.000 2.345 63 L HA 0.433 4.773 4.340 0.000 0.000 0.274 63 L C -0.999 175.878 176.870 0.012 0.000 0.999 63 L CA -0.238 54.610 54.840 0.013 0.000 0.849 63 L CB 0.294 42.368 42.059 0.025 0.000 1.220 63 L HN 0.239 nan 8.230 nan 0.000 0.422 64 I N 5.909 126.495 120.570 0.026 0.000 2.294 64 I HA 0.170 4.340 4.170 0.000 0.000 0.295 64 I C -0.563 175.540 176.117 -0.023 0.000 1.098 64 I CA -0.360 60.950 61.300 0.016 0.000 1.277 64 I CB 0.947 38.969 38.000 0.036 0.000 1.434 64 I HN 0.449 nan 8.210 nan 0.000 0.498 65 L N 7.938 129.141 121.223 -0.035 0.000 2.255 65 L HA 0.317 4.657 4.340 0.000 0.000 0.289 65 L C -0.341 176.456 176.870 -0.123 0.000 1.046 65 L CA 0.145 54.934 54.840 -0.086 0.000 0.816 65 L CB 0.812 42.852 42.059 -0.032 0.000 1.197 65 L HN 0.501 nan 8.230 nan 0.000 0.427 66 Q N 6.321 126.005 119.800 -0.194 0.000 2.400 66 Q HA 0.462 4.802 4.340 0.000 0.000 0.255 66 Q C -1.200 174.606 176.000 -0.325 0.000 1.008 66 Q CA -0.368 55.308 55.803 -0.211 0.000 0.841 66 Q CB 1.544 30.166 28.738 -0.193 0.000 1.220 66 Q HN 0.601 nan 8.270 nan 0.000 0.474 67 L N 1.985 123.054 121.223 -0.256 0.000 2.292 67 L HA 0.528 4.868 4.340 0.000 0.000 0.284 67 L C 0.019 176.737 176.870 -0.253 0.000 1.065 67 L CA -0.387 54.282 54.840 -0.286 0.000 0.806 67 L CB 1.321 43.275 42.059 -0.176 0.000 1.175 67 L HN 0.440 nan 8.230 nan 0.000 0.431 68 T N 0.477 114.838 114.554 -0.321 0.000 2.841 68 T HA 0.233 4.583 4.350 0.000 0.000 0.285 68 T C -0.663 173.992 174.700 -0.075 0.000 0.991 68 T CA -0.567 61.431 62.100 -0.171 0.000 0.966 68 T CB 0.917 69.692 68.868 -0.155 0.000 0.962 68 T HN 0.465 nan 8.240 nan 0.000 0.438 69 H N 3.153 122.174 119.070 -0.081 0.000 2.683 69 H HA 0.456 5.012 4.556 0.000 0.000 0.339 69 H C -0.724 174.585 175.328 -0.032 0.000 1.081 69 H CA -0.348 55.664 56.048 -0.061 0.000 1.432 69 H CB 0.325 30.060 29.762 -0.044 0.000 1.462 69 H HN 0.418 nan 8.280 nan 0.000 0.557 70 L N 8.326 129.144 121.223 -0.675 0.000 2.280 70 L HA 0.361 4.701 4.340 0.000 0.000 0.287 70 L C -2.124 174.361 176.870 -0.642 0.000 1.023 70 L CA -2.152 52.410 54.840 -0.462 0.000 0.819 70 L CB 1.599 43.521 42.059 -0.229 0.000 1.212 70 L HN 0.627 nan 8.230 nan 0.000 0.420 71 P HA 0.048 nan 4.420 nan 0.000 0.270 71 P C 0.018 177.265 177.300 -0.090 0.000 1.223 71 P CA -0.339 62.681 63.100 -0.134 0.000 0.785 71 P CB 0.759 32.448 31.700 -0.018 0.000 0.923 72 I N 1.077 121.633 120.570 -0.022 0.000 2.815 72 I HA 0.069 4.239 4.170 0.000 0.000 0.291 72 I C 0.430 176.544 176.117 -0.006 0.000 1.209 72 I CA -0.308 60.985 61.300 -0.011 0.000 1.431 72 I CB 0.459 38.469 38.000 0.018 0.000 1.351 72 I HN 0.392 nan 8.210 nan 0.000 0.585 73 A N 5.709 128.528 122.820 -0.002 0.000 2.547 73 A HA -0.043 4.277 4.320 0.000 0.000 0.233 73 A C 0.906 178.494 177.584 0.008 0.000 1.067 73 A CA 0.164 52.204 52.037 0.005 0.000 0.763 73 A CB 0.021 19.027 19.000 0.011 0.000 1.007 73 A HN 0.873 nan 8.150 nan 0.000 0.506 74 D N 0.513 120.917 120.400 0.007 0.000 2.182 74 D HA -0.153 4.487 4.640 0.000 0.000 0.201 74 D C 1.466 177.771 176.300 0.008 0.000 0.986 74 D CA 1.777 55.781 54.000 0.008 0.000 0.847 74 D CB -0.083 40.721 40.800 0.006 0.000 0.942 74 D HN 0.803 nan 8.370 nan 0.000 0.467 75 D N -0.908 119.496 120.400 0.008 0.000 2.323 75 D HA -0.002 4.639 4.640 0.000 0.000 0.209 75 D C 1.480 177.786 176.300 0.011 0.000 0.973 75 D CA 1.141 55.145 54.000 0.008 0.000 0.874 75 D CB 0.293 41.097 40.800 0.007 0.000 0.930 75 D HN 0.294 nan 8.370 nan 0.000 0.521 76 G N 0.308 109.116 108.800 0.012 0.000 2.184 76 G HA2 -0.229 3.731 3.960 0.000 0.000 0.206 76 G HA3 -0.229 3.731 3.960 0.000 0.000 0.206 76 G C 0.237 175.148 174.900 0.018 0.000 0.995 76 G CA 0.286 45.395 45.100 0.016 0.000 0.651 76 G HN 0.575 nan 8.290 nan 0.000 0.511 77 S N -0.574 115.135 115.700 0.017 0.000 2.655 77 S HA 0.587 5.057 4.470 0.000 0.000 0.265 77 S C 0.311 174.923 174.600 0.020 0.000 1.240 77 S CA 0.357 58.569 58.200 0.021 0.000 0.986 77 S CB 1.270 64.482 63.200 0.021 0.000 0.985 77 S HN 0.540 nan 8.310 nan 0.000 0.562 78 Q N 1.795 121.611 119.800 0.027 0.000 2.368 78 Q HA 0.279 4.619 4.340 0.000 0.000 0.256 78 Q C -0.811 175.209 176.000 0.033 0.000 0.980 78 Q CA -0.538 55.275 55.803 0.017 0.000 0.887 78 Q CB 0.600 29.359 28.738 0.035 0.000 1.221 78 Q HN 0.662 nan 8.270 nan 0.000 0.458 79 T N 3.464 118.034 114.554 0.026 0.000 2.946 79 T HA -0.043 4.308 4.350 0.000 0.000 0.311 79 T C -0.015 174.768 174.700 0.139 0.000 1.063 79 T CA 0.147 62.299 62.100 0.087 0.000 1.139 79 T CB 0.751 69.680 68.868 0.101 0.000 0.994 79 T HN 0.586 nan 8.240 nan 0.000 0.547 80 Q N 2.021 121.962 119.800 0.235 0.000 2.332 80 Q HA 0.098 4.438 4.340 0.000 0.000 0.263 80 Q C 0.390 176.661 176.000 0.451 0.000 0.979 80 Q CA -0.412 55.590 55.803 0.331 0.000 0.885 80 Q CB 0.545 29.526 28.738 0.404 0.000 1.218 80 Q HN 0.697 nan 8.270 nan 0.000 0.405 81 E N 3.192 123.604 120.200 0.354 0.000 2.331 81 E HA 0.385 4.735 4.350 0.000 0.000 0.272 81 E C -0.891 175.966 176.600 0.428 0.000 1.036 81 E CA -0.576 56.006 56.400 0.304 0.000 0.864 81 E CB 0.700 30.514 29.700 0.189 0.000 1.035 81 E HN 0.552 nan 8.360 nan 0.000 0.408 82 W N 0.897 122.212 121.300 0.024 0.000 3.018 82 W HA 0.719 5.379 4.660 0.000 0.000 0.352 82 W C -1.305 175.111 176.519 -0.171 0.000 1.230 82 W CA -0.884 56.333 57.345 -0.214 0.000 1.162 82 W CB 0.631 29.540 29.460 -0.918 0.000 1.483 82 W HN 0.664 nan 8.180 nan 0.000 0.584 83 G N 0.191 108.893 108.800 -0.164 0.000 2.600 83 G HA2 0.711 4.671 3.960 0.000 0.000 0.303 83 G HA3 0.711 4.671 3.960 0.000 0.000 0.303 83 G C -1.765 173.137 174.900 0.003 0.000 1.253 83 G CA -0.912 43.965 45.100 -0.372 0.000 0.974 83 G HN 0.589 nan 8.290 nan 0.000 0.483 84 E N -0.653 119.412 120.200 -0.226 0.000 2.335 84 E HA 0.325 4.675 4.350 0.000 0.000 0.280 84 E C -1.677 174.741 176.600 -0.304 0.000 0.918 84 E CA -0.464 55.928 56.400 -0.013 0.000 0.765 84 E CB 2.491 32.340 29.700 0.248 0.000 1.218 84 E HN 0.308 nan 8.360 nan 0.000 0.425 85 F N 1.808 121.679 119.950 -0.131 0.000 2.450 85 F HA 0.230 4.757 4.527 0.000 0.000 0.332 85 F C 1.150 176.872 175.800 -0.130 0.000 1.093 85 F CA -0.699 57.175 58.000 -0.209 0.000 1.003 85 F CB 1.082 39.786 39.000 -0.493 0.000 1.151 85 F HN 0.442 nan 8.300 nan 0.000 0.474 86 L N 2.856 124.171 121.223 0.154 0.000 2.191 86 L HA -0.184 4.156 4.340 0.000 0.000 0.212 86 L C 2.479 179.431 176.870 0.138 0.000 1.103 86 L CA 1.782 56.699 54.840 0.128 0.000 0.769 86 L CB -0.851 41.285 42.059 0.129 0.000 0.908 86 L HN 0.696 nan 8.230 nan 0.000 0.438 87 H N -2.542 116.606 119.070 0.130 0.000 2.539 87 H HA 0.167 4.723 4.556 0.000 0.000 0.267 87 H C 0.304 175.686 175.328 0.090 0.000 0.982 87 H CA 0.034 56.129 56.048 0.079 0.000 1.146 87 H CB 0.006 29.790 29.762 0.037 0.000 1.382 87 H HN 0.146 nan 8.280 nan 0.000 0.577 88 K N 1.211 121.523 120.400 -0.146 0.000 3.163 88 K HA 0.298 4.618 4.320 0.000 0.000 0.186 88 K C -2.050 174.591 176.600 0.068 0.000 1.111 88 K CA -2.258 54.013 56.287 -0.028 0.000 0.918 88 K CB 1.291 33.799 32.500 0.013 0.000 1.059 88 K HN 0.032 nan 8.250 nan 0.000 0.558 89 P HA -0.262 nan 4.420 nan 0.000 0.222 89 P C 0.028 177.367 177.300 0.065 0.000 1.154 89 P CA 1.447 64.585 63.100 0.063 0.000 0.874 89 P CB 0.211 31.939 31.700 0.047 0.000 0.787 90 N N -1.856 116.879 118.700 0.057 0.000 2.204 90 N HA 0.072 4.813 4.740 0.000 0.000 0.219 90 N C -0.343 175.191 175.510 0.040 0.000 1.151 90 N CA 0.183 53.257 53.050 0.040 0.000 0.867 90 N CB 0.380 38.877 38.487 0.017 0.000 1.043 90 N HN 0.209 nan 8.380 nan 0.000 0.516 91 D N 0.889 121.342 120.400 0.089 0.000 2.181 91 D HA 0.377 5.018 4.640 0.000 0.000 0.248 91 D C 0.106 176.503 176.300 0.161 0.000 1.020 91 D CA -0.019 54.025 54.000 0.072 0.000 0.891 91 D CB 1.973 42.821 40.800 0.079 0.000 1.187 91 D HN -0.117 nan 8.370 nan 0.000 0.443 92 M N 1.616 121.245 119.600 0.048 0.000 2.142 92 M HA 0.295 4.775 4.480 0.000 0.000 0.299 92 M C -1.135 175.225 176.300 0.101 0.000 0.960 92 M CA -0.737 54.638 55.300 0.125 0.000 0.920 92 M CB 1.527 34.072 32.600 -0.091 0.000 1.541 92 M HN 0.134 nan 8.290 nan 0.000 0.429 93 F N 2.948 122.971 119.950 0.121 0.000 2.334 93 F HA 0.259 4.786 4.527 0.000 0.000 0.365 93 F C 0.357 176.205 175.800 0.080 0.000 1.124 93 F CA -0.239 57.824 58.000 0.105 0.000 1.166 93 F CB 0.018 39.055 39.000 0.060 0.000 1.355 93 F HN 0.518 nan 8.300 nan 0.000 0.532 94 Y N -0.494 119.969 120.300 0.272 0.000 2.519 94 Y HA -0.030 4.520 4.550 0.000 0.000 0.287 94 Y C 1.174 177.302 175.900 0.380 0.000 1.128 94 Y CA 0.465 58.764 58.100 0.331 0.000 1.282 94 Y CB 0.201 38.778 38.460 0.195 0.000 1.027 94 Y HN 0.310 nan 8.280 nan 0.000 0.551 95 D N -0.346 120.318 120.400 0.440 0.000 2.443 95 D HA 0.030 4.670 4.640 0.000 0.000 0.221 95 D C 0.369 176.933 176.300 0.439 0.000 1.097 95 D CA -0.201 54.040 54.000 0.401 0.000 0.865 95 D CB 0.301 41.266 40.800 0.275 0.000 1.034 95 D HN 0.027 nan 8.370 nan 0.000 0.511 96 F N 1.772 121.852 119.950 0.217 0.000 2.250 96 F HA -0.160 4.367 4.527 0.000 0.000 0.301 96 F C 2.654 178.590 175.800 0.227 0.000 1.077 96 F CA 0.619 58.743 58.000 0.207 0.000 1.348 96 F CB -0.459 38.641 39.000 0.167 0.000 1.040 96 F HN 0.347 nan 8.300 nan 0.000 0.509 97 S N -0.187 115.727 115.700 0.357 0.000 2.368 97 S HA -0.197 4.273 4.470 0.000 0.000 0.225 97 S C 1.982 176.728 174.600 0.242 0.000 1.030 97 S CA 1.497 59.850 58.200 0.255 0.000 0.999 97 S CB -0.251 63.068 63.200 0.197 0.000 0.844 97 S HN 0.495 nan 8.310 nan 0.000 0.459 98 E N 0.211 120.582 120.200 0.284 0.000 2.204 98 E HA -0.054 4.296 4.350 0.000 0.000 0.194 98 E C 1.887 178.707 176.600 0.367 0.000 0.989 98 E CA 1.096 57.695 56.400 0.331 0.000 0.824 98 E CB -0.171 29.766 29.700 0.395 0.000 0.756 98 E HN 0.595 nan 8.360 nan 0.000 0.477 99 I N 0.621 121.371 120.570 0.300 0.000 2.252 99 I HA -0.238 3.932 4.170 0.000 0.000 0.245 99 I C 2.670 178.928 176.117 0.235 0.000 1.102 99 I CA 0.824 62.233 61.300 0.182 0.000 1.385 99 I CB -0.195 37.785 38.000 -0.034 0.000 1.064 99 I HN 0.020 nan 8.210 nan 0.000 0.414 100 R N 1.174 121.805 120.500 0.219 0.000 2.096 100 R HA -0.201 4.139 4.340 0.000 0.000 0.235 100 R C 2.047 178.415 176.300 0.113 0.000 1.127 100 R CA 1.698 57.894 56.100 0.160 0.000 0.968 100 R CB -0.031 30.349 30.300 0.134 0.000 0.861 100 R HN 0.396 nan 8.270 nan 0.000 0.440 101 E N -0.152 120.123 120.200 0.125 0.000 2.047 101 E HA -0.205 4.145 4.350 0.000 0.000 0.191 101 E C 1.811 178.440 176.600 0.048 0.000 0.987 101 E CA 1.237 57.691 56.400 0.090 0.000 0.799 101 E CB -0.019 29.751 29.700 0.116 0.000 0.752 101 E HN 0.215 nan 8.360 nan 0.000 0.449 102 E N 1.074 121.292 120.200 0.030 0.000 2.153 102 E HA -0.157 4.193 4.350 0.000 0.000 0.194 102 E C 1.729 178.200 176.600 -0.215 0.000 0.988 102 E CA 0.982 57.288 56.400 -0.158 0.000 0.811 102 E CB -0.177 29.224 29.700 -0.498 0.000 0.746 102 E HN 0.279 nan 8.360 nan 0.000 0.466 103 I N 0.042 120.573 120.570 -0.065 0.000 2.179 103 I HA -0.258 3.912 4.170 0.000 0.000 0.242 103 I C 2.217 178.320 176.117 -0.023 0.000 1.088 103 I CA 1.072 62.377 61.300 0.008 0.000 1.357 103 I CB -0.261 37.810 38.000 0.118 0.000 1.051 103 I HN 0.143 nan 8.210 nan 0.000 0.409 104 I N 0.060 120.626 120.570 -0.007 0.000 2.315 104 I HA -0.250 3.920 4.170 0.000 0.000 0.248 104 I C 2.743 178.846 176.117 -0.025 0.000 1.117 104 I CA 1.103 62.397 61.300 -0.010 0.000 1.404 104 I CB -0.446 37.558 38.000 0.006 0.000 1.071 104 I HN 0.169 nan 8.210 nan 0.000 0.419 105 R N 0.700 121.181 120.500 -0.032 0.000 2.075 105 R HA -0.205 4.136 4.340 0.000 0.000 0.230 105 R C 1.972 178.235 176.300 -0.061 0.000 1.140 105 R CA 2.167 58.246 56.100 -0.034 0.000 0.928 105 R CB -0.702 29.584 30.300 -0.023 0.000 0.834 105 R HN 0.256 nan 8.270 nan 0.000 0.429 106 D N -0.410 119.926 120.400 -0.106 0.000 2.265 106 D HA -0.135 4.505 4.640 0.000 0.000 0.208 106 D C 1.687 177.906 176.300 -0.136 0.000 0.977 106 D CA 1.238 55.136 54.000 -0.171 0.000 0.871 106 D CB 0.090 40.680 40.800 -0.350 0.000 0.925 106 D HN 0.103 nan 8.370 nan 0.000 0.485 107 T N -0.883 113.617 114.554 -0.090 0.000 2.937 107 T HA -0.049 4.301 4.350 0.000 0.000 0.260 107 T C 0.508 175.180 174.700 -0.047 0.000 1.051 107 T CA 0.170 62.232 62.100 -0.063 0.000 1.141 107 T CB -0.161 68.683 68.868 -0.041 0.000 0.879 107 T HN 0.059 nan 8.240 nan 0.000 0.459 118 S N 1.993 117.691 115.700 -0.003 0.000 2.570 118 S HA 0.738 5.208 4.470 0.000 0.000 0.286 118 S C 0.576 175.188 174.600 0.020 0.000 1.099 118 S CA -0.021 58.182 58.200 0.005 0.000 0.913 118 S CB 2.221 65.419 63.200 -0.004 0.000 1.085 118 S HN 0.796 nan 8.310 nan 0.000 0.480 119 A N 0.622 123.465 122.820 0.038 0.000 2.178 119 A HA 0.171 4.491 4.320 0.000 0.000 0.211 119 A C 0.852 178.484 177.584 0.079 0.000 1.157 119 A CA 0.380 52.462 52.037 0.075 0.000 0.780 119 A CB -0.161 18.887 19.000 0.080 0.000 0.828 119 A HN 0.717 nan 8.150 nan 0.000 0.476 120 Q N 1.264 121.091 119.800 0.044 0.000 2.324 120 Q HA 0.202 4.542 4.340 0.000 0.000 0.257 120 Q C -2.591 173.431 176.000 0.036 0.000 1.080 120 Q CA -2.200 53.626 55.803 0.038 0.000 0.907 120 Q CB 0.644 29.388 28.738 0.011 0.000 1.274 120 Q HN 0.201 nan 8.270 nan 0.000 0.434 121 P HA 0.046 nan 4.420 nan 0.000 0.271 121 P C -0.678 176.655 177.300 0.056 0.000 1.218 121 P CA -0.001 63.137 63.100 0.063 0.000 0.780 121 P CB 0.607 32.367 31.700 0.100 0.000 0.901 122 I N 2.362 122.971 120.570 0.064 0.000 2.331 122 I HA 0.271 4.441 4.170 0.000 0.000 0.292 122 I C -0.134 176.073 176.117 0.150 0.000 0.998 122 I CA -0.542 60.828 61.300 0.116 0.000 1.267 122 I CB 0.448 38.527 38.000 0.132 0.000 1.386 122 I HN 0.170 nan 8.210 nan 0.000 0.476 123 N N 8.152 126.971 118.700 0.199 0.000 2.589 123 N HA 0.199 4.939 4.740 0.000 0.000 0.232 123 N C -1.414 174.111 175.510 0.025 0.000 1.015 123 N CA -0.478 52.635 53.050 0.106 0.000 0.931 123 N CB 0.992 39.537 38.487 0.096 0.000 1.150 123 N HN 0.533 nan 8.380 nan 0.000 0.512 124 L N 3.584 124.732 121.223 -0.126 0.000 2.272 124 L HA 0.469 4.810 4.340 0.000 0.000 0.289 124 L C -0.602 176.010 176.870 -0.431 0.000 1.032 124 L CA -0.317 54.248 54.840 -0.457 0.000 0.810 124 L CB 0.634 42.393 42.059 -0.500 0.000 1.205 124 L HN 0.234 nan 8.230 nan 0.000 0.422 125 K N 6.301 126.401 120.400 -0.500 0.000 2.182 125 K HA 0.669 4.989 4.320 0.000 0.000 0.262 125 K C -1.109 175.058 176.600 -0.722 0.000 0.957 125 K CA -0.315 55.643 56.287 -0.548 0.000 0.842 125 K CB 1.961 34.195 32.500 -0.443 0.000 1.099 125 K HN 0.543 nan 8.250 nan 0.000 0.438 126 I N 3.412 123.491 120.570 -0.818 0.000 2.478 126 I HA 0.258 4.428 4.170 0.000 0.000 0.287 126 I C -1.254 174.349 176.117 -0.858 0.000 1.042 126 I CA -0.935 59.911 61.300 -0.756 0.000 1.067 126 I CB 1.177 38.844 38.000 -0.555 0.000 1.233 126 I HN 0.521 nan 8.210 nan 0.000 0.431 127 Y N 4.492 124.338 120.300 -0.757 0.000 2.342 127 Y HA 0.540 5.090 4.550 0.000 0.000 0.338 127 Y C 0.411 175.985 175.900 -0.544 0.000 0.965 127 Y CA -0.459 57.176 58.100 -0.776 0.000 1.159 127 Y CB 1.774 39.387 38.460 -1.411 0.000 1.157 127 Y HN 0.462 nan 8.280 nan 0.000 0.486 128 S N 4.201 119.777 115.700 -0.207 0.000 2.536 128 S HA 0.415 4.885 4.470 0.000 0.000 0.271 128 S C -2.458 172.030 174.600 -0.185 0.000 1.134 128 S CA -1.628 56.495 58.200 -0.129 0.000 0.897 128 S CB 1.863 65.046 63.200 -0.028 0.000 1.094 128 S HN 0.372 nan 8.310 nan 0.000 0.473 129 P HA 0.110 nan 4.420 nan 0.000 0.249 129 P C 0.274 177.417 177.300 -0.262 0.000 1.229 129 P CA 0.489 63.345 63.100 -0.407 0.000 0.788 129 P CB -0.114 31.321 31.700 -0.441 0.000 1.072 130 H N -0.487 118.620 119.070 0.062 0.000 2.586 130 H HA 0.191 4.747 4.556 0.000 0.000 0.273 130 H C 1.034 176.405 175.328 0.071 0.000 0.997 130 H CA 0.072 56.161 56.048 0.068 0.000 1.177 130 H CB 0.512 30.284 29.762 0.017 0.000 1.471 130 H HN 0.091 nan 8.280 nan 0.000 0.538 131 V N -0.950 119.064 119.914 0.166 0.000 3.019 131 V HA 0.632 4.752 4.120 0.000 0.000 0.317 131 V C 0.586 176.742 176.094 0.104 0.000 1.094 131 V CA -1.110 61.249 62.300 0.098 0.000 1.000 131 V CB 2.078 33.914 31.823 0.021 0.000 1.060 131 V HN -0.042 nan 8.190 nan 0.000 0.443 132 V N 0.287 120.206 119.914 0.009 0.000 2.997 132 V HA 0.588 4.708 4.120 0.000 0.000 0.311 132 V C 0.149 176.229 176.094 -0.024 0.000 1.066 132 V CA -0.857 61.414 62.300 -0.048 0.000 1.039 132 V CB 1.117 32.898 31.823 -0.071 0.000 1.081 132 V HN 0.932 nan 8.190 nan 0.000 0.467 133 N N 2.466 121.150 118.700 -0.027 0.000 2.431 133 N HA 0.554 5.294 4.740 0.000 0.000 0.265 133 N C -0.722 174.760 175.510 -0.047 0.000 1.184 133 N CA 0.114 53.146 53.050 -0.029 0.000 0.943 133 N CB 1.001 39.478 38.487 -0.017 0.000 1.080 133 N HN 0.801 nan 8.380 nan 0.000 0.477 134 L N 1.377 122.564 121.223 -0.061 0.000 2.672 134 L HA 0.406 4.746 4.340 0.000 0.000 0.256 134 L C -1.242 175.589 176.870 -0.065 0.000 0.946 134 L CA -0.300 54.508 54.840 -0.054 0.000 0.889 134 L CB 2.247 44.277 42.059 -0.049 0.000 1.441 134 L HN 0.313 nan 8.230 nan 0.000 0.418 135 T N 4.598 119.125 114.554 -0.044 0.000 2.841 135 T HA 0.740 5.090 4.350 0.000 0.000 0.285 135 T C -0.933 173.755 174.700 -0.020 0.000 0.991 135 T CA -0.336 61.739 62.100 -0.042 0.000 0.966 135 T CB 1.106 69.956 68.868 -0.031 0.000 0.962 135 T HN 0.517 nan 8.240 nan 0.000 0.438 136 L N 2.560 123.770 121.223 -0.020 0.000 2.370 136 L HA 0.748 5.088 4.340 0.000 0.000 0.266 136 L C -0.828 176.042 176.870 0.001 0.000 1.002 136 L CA -1.283 53.553 54.840 -0.007 0.000 0.818 136 L CB 2.362 44.415 42.059 -0.009 0.000 1.325 136 L HN 0.332 nan 8.230 nan 0.000 0.418 137 V N 0.876 120.793 119.914 0.005 0.000 2.304 137 V HA 0.193 4.314 4.120 0.000 0.000 0.278 137 V C -0.704 175.356 176.094 -0.057 0.000 1.018 137 V CA -0.512 61.786 62.300 -0.003 0.000 0.814 137 V CB 1.393 33.248 31.823 0.053 0.000 1.021 137 V HN 0.635 nan 8.190 nan 0.000 0.440 138 D N 4.702 125.066 120.400 -0.059 0.000 2.277 138 D HA 0.500 5.140 4.640 0.000 0.000 0.249 138 D C -0.477 175.743 176.300 -0.134 0.000 1.134 138 D CA 0.060 54.014 54.000 -0.076 0.000 0.863 138 D CB 0.925 41.700 40.800 -0.040 0.000 1.143 138 D HN 0.396 nan 8.370 nan 0.000 0.458 139 L N 4.626 125.752 121.223 -0.162 0.000 2.334 139 L HA 0.515 4.855 4.340 0.000 0.000 0.273 139 L C -1.964 174.831 176.870 -0.124 0.000 1.013 139 L CA -2.265 52.453 54.840 -0.205 0.000 0.816 139 L CB 1.693 43.587 42.059 -0.275 0.000 1.278 139 L HN 0.328 nan 8.230 nan 0.000 0.431 140 P HA -0.014 nan 4.420 nan 0.000 0.265 140 P C -0.044 177.220 177.300 -0.059 0.000 1.187 140 P CA -0.019 63.039 63.100 -0.069 0.000 0.766 140 P CB 0.440 32.105 31.700 -0.058 0.000 0.820 141 G N 2.325 111.097 108.800 -0.046 0.000 2.569 141 G HA2 0.428 4.388 3.960 0.000 0.000 0.249 141 G HA3 0.428 4.388 3.960 0.000 0.000 0.249 141 G C 0.141 175.025 174.900 -0.028 0.000 1.216 141 G CA -0.597 44.481 45.100 -0.036 0.000 0.845 141 G HN 0.563 nan 8.290 nan 0.000 0.568 153 D N 0.779 121.179 120.400 0.000 0.000 2.117 153 D HA -0.062 4.578 4.640 0.000 0.000 0.198 153 D C 1.931 178.231 176.300 0.000 0.000 0.982 153 D CA 1.698 55.698 54.000 0.000 0.000 0.828 153 D CB 0.080 40.880 40.800 0.000 0.000 0.967 153 D HN 0.678 nan 8.370 nan 0.000 0.464 154 I N -1.730 118.839 120.570 -0.001 0.000 2.400 154 I HA 0.066 4.237 4.170 0.000 0.000 0.248 154 I C 1.384 177.499 176.117 -0.002 0.000 1.109 154 I CA 0.633 61.931 61.300 -0.002 0.000 1.425 154 I CB -0.544 37.453 38.000 -0.005 0.000 1.094 154 I HN -0.218 nan 8.210 nan 0.000 0.425 155 E N 1.278 121.476 120.200 -0.003 0.000 2.505 155 E HA -0.159 4.192 4.350 0.000 0.000 0.197 155 E C 1.636 178.236 176.600 0.000 0.000 1.111 155 E CA 0.280 56.679 56.400 -0.003 0.000 0.887 155 E CB 0.040 29.738 29.700 -0.003 0.000 0.913 155 E HN 0.685 nan 8.360 nan 0.000 0.517 156 Q N -0.008 119.793 119.800 0.002 0.000 2.387 156 Q HA -0.076 4.264 4.340 0.000 0.000 0.212 156 Q C 1.605 177.610 176.000 0.008 0.000 0.925 156 Q CA 0.253 56.059 55.803 0.005 0.000 0.901 156 Q CB 0.393 29.134 28.738 0.005 0.000 1.020 156 Q HN 0.031 nan 8.270 nan 0.000 0.545 157 Q N 0.694 120.499 119.800 0.008 0.000 2.172 157 Q HA 0.019 4.359 4.340 0.000 0.000 0.200 157 Q C 1.859 177.867 176.000 0.014 0.000 0.964 157 Q CA 1.095 56.905 55.803 0.012 0.000 0.855 157 Q CB 0.012 28.756 28.738 0.011 0.000 0.918 157 Q HN 0.427 nan 8.270 nan 0.000 0.444 158 I N -0.010 120.562 120.570 0.004 0.000 2.099 158 I HA -0.348 3.822 4.170 0.000 0.000 0.239 158 I C 2.178 178.297 176.117 0.003 0.000 1.066 158 I CA 1.386 62.684 61.300 -0.003 0.000 1.324 158 I CB -0.247 37.746 38.000 -0.012 0.000 1.037 158 I HN 0.151 nan 8.210 nan 0.000 0.401 159 R N 0.104 120.607 120.500 0.006 0.000 2.127 159 R HA -0.217 4.123 4.340 0.000 0.000 0.238 159 R C 2.412 178.726 176.300 0.025 0.000 1.134 159 R CA 1.345 57.452 56.100 0.011 0.000 0.975 159 R CB -0.314 29.991 30.300 0.009 0.000 0.865 159 R HN 0.191 nan 8.270 nan 0.000 0.447 160 R N 0.782 121.298 120.500 0.027 0.000 2.066 160 R HA -0.058 4.282 4.340 0.000 0.000 0.232 160 R C 2.118 178.456 176.300 0.064 0.000 1.131 160 R CA 1.596 57.718 56.100 0.037 0.000 0.955 160 R CB -0.330 29.988 30.300 0.030 0.000 0.851 160 R HN 0.163 nan 8.270 nan 0.000 0.432 161 M N -0.513 119.130 119.600 0.072 0.000 2.067 161 M HA -0.174 4.306 4.480 0.000 0.000 0.260 161 M C 1.823 178.234 176.300 0.185 0.000 1.069 161 M CA 1.858 57.238 55.300 0.134 0.000 1.117 161 M CB -0.082 32.566 32.600 0.079 0.000 1.334 161 M HN 0.108 nan 8.290 nan 0.000 0.407 162 V N 1.035 120.992 119.914 0.071 0.000 2.252 162 V HA -0.372 3.748 4.120 0.000 0.000 0.249 162 V C 2.583 178.750 176.094 0.121 0.000 1.056 162 V CA 1.922 64.255 62.300 0.056 0.000 1.022 162 V CB -0.794 31.032 31.823 0.006 0.000 0.641 162 V HN 0.552 nan 8.190 nan 0.000 0.445 163 M N -0.108 119.542 119.600 0.084 0.000 2.106 163 M HA -0.179 4.301 4.480 0.000 0.000 0.259 163 M C 2.329 178.678 176.300 0.083 0.000 1.068 163 M CA 2.352 57.693 55.300 0.068 0.000 1.100 163 M CB -1.613 31.013 32.600 0.043 0.000 1.351 163 M HN 0.437 nan 8.290 nan 0.000 0.404 164 A N -1.688 121.194 122.820 0.103 0.000 2.125 164 A HA -0.156 4.165 4.320 0.000 0.000 0.219 164 A C 1.837 179.433 177.584 0.020 0.000 1.156 164 A CA 1.151 53.221 52.037 0.055 0.000 0.671 164 A CB -0.664 18.366 19.000 0.050 0.000 0.794 164 A HN 0.464 nan 8.150 nan 0.000 0.459 165 Y N -0.173 120.128 120.300 0.001 0.000 2.266 165 Y HA 0.101 4.651 4.550 0.000 0.000 0.294 165 Y C 2.159 178.060 175.900 0.001 0.000 1.127 165 Y CA 1.167 59.268 58.100 0.003 0.000 1.140 165 Y CB -0.086 38.375 38.460 0.002 0.000 1.071 165 Y HN 0.350 nan 8.280 nan 0.000 0.525 166 I N -2.003 118.665 120.570 0.164 0.000 3.291 166 I HA -0.005 4.165 4.170 0.000 0.000 0.279 166 I C 1.900 178.043 176.117 0.044 0.000 1.294 166 I CA 0.855 62.204 61.300 0.081 0.000 1.428 166 I CB -0.211 37.821 38.000 0.053 0.000 1.070 166 I HN -0.047 nan 8.210 nan 0.000 0.478 167 K N 2.299 122.722 120.400 0.039 0.000 2.026 167 K HA -0.019 4.301 4.320 0.000 0.000 0.208 167 K C 0.618 177.221 176.600 0.007 0.000 1.048 167 K CA 1.221 57.517 56.287 0.016 0.000 0.929 167 K CB -0.092 32.412 32.500 0.006 0.000 0.713 167 K HN 0.336 nan 8.250 nan 0.000 0.439 168 K N 0.981 121.381 120.400 0.000 0.000 2.436 168 K HA -0.061 4.259 4.320 0.000 0.000 0.275 168 K C 0.732 177.343 176.600 0.019 0.000 0.999 168 K CA 0.217 56.504 56.287 -0.001 0.000 0.980 168 K CB 0.529 33.019 32.500 -0.016 0.000 0.919 168 K HN 0.113 nan 8.250 nan 0.000 0.484 169 Q N 1.139 120.952 119.800 0.022 0.000 2.451 169 Q HA -0.085 4.255 4.340 0.000 0.000 0.206 169 Q C 0.673 176.726 176.000 0.088 0.000 0.947 169 Q CA 0.834 56.659 55.803 0.037 0.000 0.937 169 Q CB -0.033 28.722 28.738 0.028 0.000 1.025 169 Q HN 0.610 nan 8.270 nan 0.000 0.511 170 N N -0.612 118.146 118.700 0.096 0.000 2.370 170 N HA 0.184 4.924 4.740 0.000 0.000 0.198 170 N C -0.342 175.348 175.510 0.300 0.000 1.156 170 N CA 0.178 53.336 53.050 0.180 0.000 0.839 170 N CB 0.596 39.110 38.487 0.045 0.000 0.989 170 N HN 0.033 nan 8.380 nan 0.000 0.468 171 A N 0.404 123.316 122.820 0.154 0.000 2.350 171 A HA 0.666 4.987 4.320 0.000 0.000 0.324 171 A C -0.712 176.856 177.584 -0.026 0.000 1.118 171 A CA -0.786 51.309 52.037 0.097 0.000 0.783 171 A CB 0.970 20.015 19.000 0.076 0.000 1.236 171 A HN 0.267 nan 8.150 nan 0.000 0.457 172 I N 2.569 123.087 120.570 -0.086 0.000 2.354 172 I HA 0.313 4.484 4.170 0.000 0.000 0.292 172 I C -0.669 175.402 176.117 -0.078 0.000 0.989 172 I CA -0.369 60.839 61.300 -0.153 0.000 1.188 172 I CB 1.550 39.406 38.000 -0.239 0.000 1.342 172 I HN 0.500 nan 8.210 nan 0.000 0.457 173 I N 6.743 127.266 120.570 -0.078 0.000 2.331 173 I HA 0.243 4.413 4.170 0.000 0.000 0.292 173 I C -0.291 175.776 176.117 -0.084 0.000 0.998 173 I CA -0.733 60.531 61.300 -0.060 0.000 1.267 173 I CB 1.333 39.304 38.000 -0.048 0.000 1.386 173 I HN 0.171 nan 8.210 nan 0.000 0.476 174 V N 6.439 126.311 119.914 -0.071 0.000 2.288 174 V HA 0.368 4.488 4.120 0.000 0.000 0.266 174 V C 0.665 176.718 176.094 -0.070 0.000 1.048 174 V CA -0.532 61.719 62.300 -0.082 0.000 0.842 174 V CB 0.942 32.726 31.823 -0.065 0.000 1.064 174 V HN 0.848 nan 8.190 nan 0.000 0.472 175 A N 5.857 128.626 122.820 -0.086 0.000 2.415 175 A HA 0.602 4.922 4.320 0.000 0.000 0.309 175 A C -0.085 177.480 177.584 -0.031 0.000 1.356 175 A CA -0.261 51.743 52.037 -0.055 0.000 0.998 175 A CB 0.110 19.075 19.000 -0.058 0.000 1.145 175 A HN 0.606 nan 8.150 nan 0.000 0.545 176 V N 3.315 123.219 119.914 -0.016 0.000 2.498 176 V HA 0.559 4.679 4.120 0.000 0.000 0.279 176 V C 0.275 176.381 176.094 0.019 0.000 1.048 176 V CA 0.004 62.306 62.300 0.002 0.000 0.967 176 V CB 1.028 32.847 31.823 -0.007 0.000 0.988 176 V HN 0.900 nan 8.190 nan 0.000 0.473 177 T N 5.055 119.633 114.554 0.041 0.000 3.071 177 T HA 0.410 4.761 4.350 0.000 0.000 0.311 177 T C -2.968 171.759 174.700 0.044 0.000 1.042 177 T CA -1.448 60.680 62.100 0.046 0.000 1.028 177 T CB 1.953 70.864 68.868 0.072 0.000 1.068 177 T HN 0.338 nan 8.240 nan 0.000 0.451 178 P HA 0.275 nan 4.420 nan 0.000 0.268 178 P C 0.480 177.799 177.300 0.031 0.000 1.205 178 P CA -0.268 62.847 63.100 0.024 0.000 0.771 178 P CB 0.459 32.167 31.700 0.015 0.000 0.858 179 A N 3.701 126.540 122.820 0.032 0.000 2.066 179 A HA -0.123 4.198 4.320 0.000 0.000 0.218 179 A C 1.152 178.758 177.584 0.037 0.000 1.157 179 A CA 0.975 53.036 52.037 0.040 0.000 0.670 179 A CB -1.132 17.900 19.000 0.053 0.000 0.804 179 A HN 0.771 nan 8.150 nan 0.000 0.453 180 N N -0.831 117.886 118.700 0.028 0.000 2.597 180 N HA 0.113 4.853 4.740 0.000 0.000 0.269 180 N C -0.720 174.802 175.510 0.020 0.000 1.204 180 N CA 0.232 53.297 53.050 0.025 0.000 0.947 180 N CB 0.191 38.690 38.487 0.019 0.000 1.258 180 N HN 0.006 nan 8.380 nan 0.000 0.508 181 T N 0.578 115.145 114.554 0.021 0.000 4.152 181 T HA 0.021 4.371 4.350 0.000 0.000 0.237 181 T C -0.589 174.123 174.700 0.019 0.000 0.971 181 T CA -0.433 61.678 62.100 0.018 0.000 1.328 181 T CB -0.001 68.877 68.868 0.017 0.000 0.912 181 T HN 0.679 nan 8.240 nan 0.000 0.587 182 D N 1.000 121.410 120.400 0.017 0.000 3.551 182 D HA -0.250 4.391 4.640 0.000 0.000 0.248 182 D C 0.479 176.787 176.300 0.013 0.000 1.937 182 D CA 0.486 54.495 54.000 0.014 0.000 1.068 182 D CB -0.542 40.265 40.800 0.012 0.000 0.837 182 D HN 0.238 nan 8.370 nan 0.000 0.985 183 L N -1.569 119.660 121.223 0.009 0.000 2.815 183 L HA 0.475 4.815 4.340 0.000 0.000 0.241 183 L C 1.037 177.918 176.870 0.018 0.000 1.047 183 L CA 1.006 55.851 54.840 0.009 0.000 0.939 183 L CB -0.811 41.238 42.059 -0.016 0.000 1.490 183 L HN 0.820 nan 8.230 nan 0.000 0.510 184 A N 1.109 123.937 122.820 0.012 0.000 2.425 184 A HA 0.350 4.670 4.320 0.000 0.000 0.249 184 A C 0.315 177.908 177.584 0.016 0.000 1.084 184 A CA 0.147 52.193 52.037 0.014 0.000 0.781 184 A CB -0.121 18.885 19.000 0.010 0.000 1.019 184 A HN 0.542 nan 8.150 nan 0.000 0.490 185 N N 1.222 119.933 118.700 0.018 0.000 2.727 185 N HA -0.145 4.596 4.740 0.000 0.000 0.251 185 N C 0.600 176.122 175.510 0.019 0.000 1.040 185 N CA 1.003 54.063 53.050 0.016 0.000 0.712 185 N CB -1.467 37.028 38.487 0.012 0.000 0.912 185 N HN 0.619 nan 8.380 nan 0.000 0.545 186 S N 0.842 116.557 115.700 0.025 0.000 2.121 186 S HA 0.115 4.585 4.470 0.000 0.000 0.153 186 S C 1.281 175.894 174.600 0.022 0.000 1.392 186 S CA 1.351 59.568 58.200 0.029 0.000 2.333 186 S CB 0.284 63.510 63.200 0.043 0.000 0.305 186 S HN 0.701 nan 8.310 nan 0.000 0.351 187 D N -1.534 118.880 120.400 0.023 0.000 2.034 187 D HA 0.172 4.812 4.640 0.000 0.000 0.239 187 D C 1.245 177.553 176.300 0.012 0.000 1.437 187 D CA 0.335 54.344 54.000 0.015 0.000 1.115 187 D CB -0.961 39.845 40.800 0.011 0.000 2.733 187 D HN 0.390 nan 8.370 nan 0.000 0.258 188 A N 0.628 123.455 122.820 0.013 0.000 1.873 188 A HA 0.092 4.412 4.320 0.000 0.000 0.215 188 A C 2.122 179.711 177.584 0.007 0.000 1.186 188 A CA 1.729 53.769 52.037 0.005 0.000 0.616 188 A CB -0.921 18.080 19.000 0.000 0.000 0.823 188 A HN 0.190 nan 8.150 nan 0.000 0.442 189 L N 0.100 121.336 121.223 0.022 0.000 2.131 189 L HA -0.227 4.113 4.340 0.000 0.000 0.210 189 L C 2.664 179.548 176.870 0.023 0.000 1.092 189 L CA 1.646 56.502 54.840 0.027 0.000 0.759 189 L CB -0.740 41.360 42.059 0.069 0.000 0.903 189 L HN 0.425 nan 8.230 nan 0.000 0.435 190 Q N -0.212 119.602 119.800 0.023 0.000 1.993 190 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 190 Q C 2.395 178.403 176.000 0.013 0.000 0.984 190 Q CA 1.501 57.315 55.803 0.019 0.000 0.837 190 Q CB -0.374 28.374 28.738 0.017 0.000 0.902 190 Q HN 0.504 nan 8.270 nan 0.000 0.423 191 L N 0.262 121.491 121.223 0.010 0.000 2.131 191 L HA -0.175 4.165 4.340 0.000 0.000 0.210 191 L C 2.540 179.414 176.870 0.006 0.000 1.092 191 L CA 0.803 55.648 54.840 0.008 0.000 0.759 191 L CB -0.716 41.347 42.059 0.007 0.000 0.903 191 L HN 0.196 nan 8.230 nan 0.000 0.435 192 A N 0.662 123.483 122.820 0.001 0.000 1.845 192 A HA -0.271 4.049 4.320 0.000 0.000 0.215 192 A C 2.397 179.978 177.584 -0.005 0.000 1.195 192 A CA 2.066 54.099 52.037 -0.008 0.000 0.616 192 A CB -0.527 18.460 19.000 -0.021 0.000 0.832 192 A HN 0.326 nan 8.150 nan 0.000 0.443 193 K N -0.210 120.191 120.400 0.002 0.000 2.280 193 K HA -0.190 4.130 4.320 0.000 0.000 0.202 193 K C 1.929 178.533 176.600 0.006 0.000 1.047 193 K CA 1.563 57.853 56.287 0.005 0.000 0.942 193 K CB -0.116 32.393 32.500 0.015 0.000 0.739 193 K HN 0.661 nan 8.250 nan 0.000 0.457 194 E N 0.070 120.274 120.200 0.007 0.000 2.072 194 E HA -0.149 4.201 4.350 0.000 0.000 0.191 194 E C 1.632 178.235 176.600 0.006 0.000 0.985 194 E CA 1.543 57.947 56.400 0.007 0.000 0.801 194 E CB 0.240 29.945 29.700 0.009 0.000 0.750 194 E HN 0.319 nan 8.360 nan 0.000 0.452 195 V N -2.106 117.811 119.914 0.005 0.000 3.471 195 V HA 0.136 4.256 4.120 0.000 0.000 0.258 195 V C 0.476 176.571 176.094 0.000 0.000 1.192 195 V CA 0.647 62.950 62.300 0.005 0.000 1.116 195 V CB 0.468 32.296 31.823 0.009 0.000 0.792 195 V HN 0.043 nan 8.190 nan 0.000 0.459 196 D N 0.462 120.860 120.400 -0.003 0.000 2.502 196 D HA 0.407 5.047 4.640 0.000 0.000 0.301 196 D C -1.812 174.485 176.300 -0.006 0.000 1.202 196 D CA -2.029 51.965 54.000 -0.009 0.000 0.878 196 D CB 1.528 42.315 40.800 -0.021 0.000 1.062 196 D HN 0.099 nan 8.370 nan 0.000 0.499 197 P HA -0.135 nan 4.420 nan 0.000 0.215 197 P C 0.667 177.969 177.300 0.003 0.000 1.157 197 P CA 1.174 64.275 63.100 0.003 0.000 0.874 197 P CB 0.286 31.988 31.700 0.003 0.000 0.790 198 E N -1.474 118.726 120.200 -0.000 0.000 2.502 198 E HA 0.132 4.483 4.350 0.000 0.000 0.194 198 E C 0.845 177.443 176.600 -0.004 0.000 1.062 198 E CA 0.234 56.634 56.400 -0.000 0.000 0.867 198 E CB -0.550 29.149 29.700 -0.002 0.000 0.888 198 E HN 0.147 nan 8.360 nan 0.000 0.510 199 G N 2.912 111.706 108.800 -0.010 0.000 2.366 199 G HA2 -0.346 3.614 3.960 0.000 0.000 0.299 199 G HA3 -0.346 3.614 3.960 0.000 0.000 0.299 199 G C 0.631 175.511 174.900 -0.033 0.000 1.020 199 G CA 1.236 46.323 45.100 -0.022 0.000 1.026 199 G HN 0.436 nan 8.290 nan 0.000 0.512 200 K N -0.801 119.579 120.400 -0.034 0.000 2.367 200 K HA 0.232 4.552 4.320 0.000 0.000 0.194 200 K C 1.474 178.036 176.600 -0.062 0.000 1.027 200 K CA 0.543 56.806 56.287 -0.040 0.000 1.075 200 K CB 0.333 32.818 32.500 -0.025 0.000 0.845 200 K HN 0.508 nan 8.250 nan 0.000 0.529 201 R N 0.280 120.735 120.500 -0.074 0.000 2.661 201 R HA 0.243 4.583 4.340 0.000 0.000 0.429 201 R C -1.209 175.023 176.300 -0.114 0.000 1.044 201 R CA -0.510 55.526 56.100 -0.107 0.000 1.065 201 R CB 0.512 30.750 30.300 -0.105 0.000 1.377 201 R HN -0.150 nan 8.270 nan 0.000 0.600 202 T N 1.739 116.221 114.554 -0.119 0.000 2.879 202 T HA 0.425 4.775 4.350 0.000 0.000 0.290 202 T C -0.997 173.578 174.700 -0.208 0.000 0.993 202 T CA -0.521 61.494 62.100 -0.142 0.000 0.975 202 T CB 2.081 70.877 68.868 -0.121 0.000 0.981 202 T HN 0.315 nan 8.240 nan 0.000 0.439 203 I N 2.610 123.045 120.570 -0.224 0.000 2.389 203 I HA 0.659 4.829 4.170 0.000 0.000 0.288 203 I C 0.356 176.260 176.117 -0.354 0.000 0.999 203 I CA -0.522 60.602 61.300 -0.294 0.000 1.129 203 I CB 0.812 38.693 38.000 -0.198 0.000 1.288 203 I HN 0.743 nan 8.210 nan 0.000 0.444 204 G N 6.731 115.134 108.800 -0.661 0.000 2.353 204 G HA2 0.501 4.461 3.960 0.000 0.000 0.284 204 G HA3 0.501 4.461 3.960 0.000 0.000 0.284 204 G C -0.926 173.871 174.900 -0.171 0.000 1.172 204 G CA -0.312 44.470 45.100 -0.529 0.000 0.854 204 G HN 0.424 nan 8.290 nan 0.000 0.485 205 V N 4.370 124.268 119.914 -0.026 0.000 2.357 205 V HA 0.271 4.391 4.120 0.000 0.000 0.284 205 V C -0.328 175.821 176.094 0.092 0.000 1.018 205 V CA -0.843 61.478 62.300 0.036 0.000 0.841 205 V CB 1.358 33.182 31.823 0.001 0.000 0.991 205 V HN 0.530 nan 8.190 nan 0.000 0.437 206 I N 5.307 125.950 120.570 0.121 0.000 2.307 206 I HA 0.372 4.542 4.170 0.000 0.000 0.289 206 I C 0.793 176.951 176.117 0.069 0.000 1.021 206 I CA 0.101 61.462 61.300 0.102 0.000 1.224 206 I CB 1.214 39.273 38.000 0.098 0.000 1.376 206 I HN 0.734 nan 8.210 nan 0.000 0.470 207 T N 2.157 116.740 114.554 0.049 0.000 2.910 207 T HA 0.452 4.802 4.350 0.000 0.000 0.279 207 T C 0.431 175.138 174.700 0.012 0.000 0.989 207 T CA -0.757 61.360 62.100 0.029 0.000 0.968 207 T CB 1.179 70.056 68.868 0.015 0.000 1.135 207 T HN 0.567 nan 8.240 nan 0.000 0.562 208 K N 0.086 120.475 120.400 -0.018 0.000 3.012 208 K HA -0.164 4.156 4.320 0.000 0.000 0.259 208 K C 1.074 177.661 176.600 -0.021 0.000 0.989 208 K CA 0.423 56.690 56.287 -0.034 0.000 0.728 208 K CB -1.914 30.578 32.500 -0.013 0.000 1.260 208 K HN 0.542 nan 8.250 nan 0.000 0.480 209 L N 0.845 122.050 121.223 -0.030 0.000 2.083 209 L HA -0.186 4.154 4.340 0.000 0.000 0.209 209 L C 2.080 178.993 176.870 0.072 0.000 1.083 209 L CA 1.808 56.675 54.840 0.046 0.000 0.752 209 L CB -0.366 41.734 42.059 0.069 0.000 0.899 209 L HN 0.420 nan 8.230 nan 0.000 0.433 210 D N -0.052 120.288 120.400 -0.101 0.000 2.338 210 D HA -0.099 4.541 4.640 0.000 0.000 0.239 210 D C 1.142 177.440 176.300 -0.003 0.000 1.095 210 D CA 0.567 54.533 54.000 -0.057 0.000 0.888 210 D CB -0.010 40.590 40.800 -0.334 0.000 0.899 210 D HN 0.372 nan 8.370 nan 0.000 0.525 211 L N -0.479 120.750 121.223 0.009 0.000 3.267 211 L HA 0.264 4.604 4.340 0.000 0.000 0.289 211 L C 1.734 178.623 176.870 0.032 0.000 1.260 211 L CA -0.276 54.571 54.840 0.012 0.000 1.034 211 L CB 0.139 42.194 42.059 -0.008 0.000 1.413 211 L HN -0.130 nan 8.230 nan 0.000 0.594 212 M N -0.407 119.228 119.600 0.058 0.000 2.294 212 M HA 0.059 4.539 4.480 0.000 0.000 0.257 212 M C 0.235 176.562 176.300 0.045 0.000 1.151 212 M CA 1.738 57.074 55.300 0.060 0.000 1.088 212 M CB 0.093 32.747 32.600 0.091 0.000 1.168 212 M HN 0.135 nan 8.290 nan 0.000 0.463 213 D N -2.661 117.768 120.400 0.049 0.000 2.865 213 D HA 0.180 4.820 4.640 0.000 0.000 0.343 213 D C -0.093 176.225 176.300 0.030 0.000 1.372 213 D CA -0.496 53.523 54.000 0.033 0.000 0.862 213 D CB 1.057 41.872 40.800 0.025 0.000 1.425 213 D HN -0.014 nan 8.370 nan 0.000 0.501 214 K N 0.178 120.588 120.400 0.017 0.000 1.975 214 K HA -0.118 4.202 4.320 0.000 0.000 0.225 214 K C 1.470 178.073 176.600 0.004 0.000 1.050 214 K CA 1.957 58.249 56.287 0.007 0.000 0.992 214 K CB -0.504 31.996 32.500 0.001 0.000 0.738 214 K HN 0.399 nan 8.250 nan 0.000 0.446 215 G N 0.521 109.323 108.800 0.003 0.000 3.434 215 G HA2 0.029 3.989 3.960 0.000 0.000 0.258 215 G HA3 0.029 3.989 3.960 0.000 0.000 0.258 215 G C -0.292 174.614 174.900 0.011 0.000 1.128 215 G CA -0.236 44.863 45.100 -0.002 0.000 0.792 215 G HN 0.143 nan 8.290 nan 0.000 0.539 216 T N 1.534 116.104 114.554 0.026 0.000 2.752 216 T HA 0.256 4.606 4.350 0.000 0.000 0.295 216 T C -0.576 174.163 174.700 0.065 0.000 0.923 216 T CA 0.122 62.246 62.100 0.041 0.000 1.112 216 T CB 1.574 70.469 68.868 0.045 0.000 0.884 216 T HN 0.174 nan 8.240 nan 0.000 0.525 217 D N 1.215 121.653 120.400 0.063 0.000 2.414 217 D HA 0.625 5.265 4.640 0.000 0.000 0.241 217 D C -0.171 176.211 176.300 0.136 0.000 1.008 217 D CA -0.801 53.258 54.000 0.097 0.000 1.001 217 D CB 2.041 42.864 40.800 0.038 0.000 1.277 217 D HN 0.478 nan 8.370 nan 0.000 0.538 218 A N 1.579 124.545 122.820 0.244 0.000 2.628 218 A HA 0.082 4.402 4.320 0.000 0.000 0.267 218 A C 1.484 179.147 177.584 0.133 0.000 1.159 218 A CA -0.196 51.934 52.037 0.154 0.000 0.972 218 A CB 0.093 19.169 19.000 0.127 0.000 1.211 218 A HN 0.474 nan 8.150 nan 0.000 0.576 219 M N 0.076 119.819 119.600 0.238 0.000 2.337 219 M HA -0.147 4.333 4.480 0.000 0.000 0.261 219 M C 1.681 178.004 176.300 0.038 0.000 1.067 219 M CA 1.423 56.828 55.300 0.176 0.000 1.074 219 M CB -0.671 32.035 32.600 0.176 0.000 1.395 219 M HN 0.534 nan 8.290 nan 0.000 0.431 220 E N -0.288 119.916 120.200 0.006 0.000 2.047 220 E HA -0.119 4.231 4.350 0.000 0.000 0.191 220 E C 1.970 178.500 176.600 -0.118 0.000 0.987 220 E CA 1.053 57.429 56.400 -0.041 0.000 0.799 220 E CB -0.249 29.430 29.700 -0.036 0.000 0.752 220 E HN 0.288 nan 8.360 nan 0.000 0.449 221 V N -0.482 119.316 119.914 -0.193 0.000 2.535 221 V HA -0.108 4.012 4.120 0.000 0.000 0.246 221 V C 1.850 177.649 176.094 -0.491 0.000 1.045 221 V CA 0.918 62.951 62.300 -0.444 0.000 1.058 221 V CB -0.154 31.344 31.823 -0.540 0.000 0.689 221 V HN 0.212 nan 8.190 nan 0.000 0.461 222 L N 1.330 122.407 121.223 -0.243 0.000 2.127 222 L HA -0.113 4.227 4.340 0.000 0.000 0.211 222 L C 2.661 179.503 176.870 -0.046 0.000 1.089 222 L CA 2.685 57.454 54.840 -0.118 0.000 0.757 222 L CB -1.269 40.734 42.059 -0.095 0.000 0.899 222 L HN 0.670 nan 8.230 nan 0.000 0.434 223 T N -3.404 111.120 114.554 -0.049 0.000 3.129 223 T HA 0.335 4.685 4.350 0.000 0.000 0.251 223 T C 1.112 175.810 174.700 -0.003 0.000 1.117 223 T CA 0.242 62.335 62.100 -0.012 0.000 1.034 223 T CB -0.376 68.489 68.868 -0.005 0.000 0.968 223 T HN 0.419 nan 8.240 nan 0.000 0.526 224 G N 1.177 109.952 108.800 -0.043 0.000 2.531 224 G HA2 -0.196 3.764 3.960 0.000 0.000 0.283 224 G HA3 -0.196 3.764 3.960 0.000 0.000 0.283 224 G C 0.213 175.104 174.900 -0.014 0.000 1.068 224 G CA 0.060 45.163 45.100 0.004 0.000 1.273 224 G HN 0.555 nan 8.290 nan 0.000 0.532 225 R N -0.451 120.007 120.500 -0.070 0.000 2.871 225 R HA 0.235 4.575 4.340 0.000 0.000 0.176 225 R C 2.462 178.734 176.300 -0.047 0.000 0.830 225 R CA 0.636 56.712 56.100 -0.039 0.000 1.160 225 R CB -0.095 30.184 30.300 -0.034 0.000 1.614 225 R HN 0.386 nan 8.270 nan 0.000 0.596 226 V N 1.197 121.055 119.914 -0.094 0.000 2.469 226 V HA -0.082 4.038 4.120 0.000 0.000 0.251 226 V C 0.647 176.718 176.094 -0.039 0.000 1.064 226 V CA 1.554 63.808 62.300 -0.076 0.000 1.066 226 V CB -0.275 31.477 31.823 -0.117 0.000 0.667 226 V HN 0.329 nan 8.190 nan 0.000 0.461 227 I N -0.074 120.477 120.570 -0.031 0.000 2.594 227 I HA 0.458 4.628 4.170 0.000 0.000 0.272 227 I C -3.006 173.219 176.117 0.180 0.000 1.225 227 I CA -2.603 58.742 61.300 0.074 0.000 1.084 227 I CB 1.275 39.348 38.000 0.123 0.000 1.324 227 I HN -0.049 nan 8.210 nan 0.000 0.481 228 P HA 0.372 nan 4.420 nan 0.000 0.267 228 P C -1.162 176.237 177.300 0.164 0.000 1.201 228 P CA 0.135 63.326 63.100 0.151 0.000 0.775 228 P CB 0.481 32.227 31.700 0.076 0.000 0.854 229 L N 1.081 122.390 121.223 0.143 0.000 2.513 229 L HA 0.212 4.552 4.340 0.000 0.000 0.261 229 L C 1.230 178.104 176.870 0.007 0.000 0.945 229 L CA -0.562 54.299 54.840 0.034 0.000 0.848 229 L CB 2.015 44.022 42.059 -0.086 0.000 1.334 229 L HN 0.271 nan 8.230 nan 0.000 0.407 230 T N 1.602 116.144 114.554 -0.019 0.000 2.699 230 T HA -0.139 4.211 4.350 0.000 0.000 0.268 230 T C 1.586 176.263 174.700 -0.038 0.000 1.036 230 T CA 1.678 63.763 62.100 -0.024 0.000 1.147 230 T CB -0.113 68.734 68.868 -0.034 0.000 0.862 230 T HN 0.427 nan 8.240 nan 0.000 0.446 231 L N 0.129 121.309 121.223 -0.071 0.000 2.418 231 L HA 0.268 4.608 4.340 0.000 0.000 0.218 231 L C 1.652 178.476 176.870 -0.075 0.000 1.125 231 L CA 0.125 54.913 54.840 -0.086 0.000 0.835 231 L CB -1.023 40.962 42.059 -0.123 0.000 0.953 231 L HN 0.508 nan 8.230 nan 0.000 0.454 232 G N 0.095 108.854 108.800 -0.069 0.000 2.642 232 G HA2 -0.253 3.707 3.960 0.000 0.000 0.231 232 G HA3 -0.253 3.707 3.960 0.000 0.000 0.231 232 G C -0.693 174.135 174.900 -0.121 0.000 1.338 232 G CA -0.549 44.566 45.100 0.025 0.000 0.883 232 G HN -0.023 nan 8.290 nan 0.000 0.570 233 F N -0.622 119.325 119.950 -0.005 0.000 2.593 233 F HA 0.845 5.373 4.527 0.000 0.000 0.320 233 F C 0.717 176.514 175.800 -0.004 0.000 1.060 233 F CA -0.832 57.162 58.000 -0.010 0.000 0.940 233 F CB 2.111 41.100 39.000 -0.018 0.000 1.268 233 F HN 0.457 nan 8.300 nan 0.000 0.475 234 I N 1.156 121.828 120.570 0.171 0.000 2.548 234 I HA 0.443 4.613 4.170 0.000 0.000 0.287 234 I C -0.181 175.966 176.117 0.050 0.000 1.103 234 I CA -0.664 60.690 61.300 0.091 0.000 1.049 234 I CB 1.900 39.951 38.000 0.085 0.000 1.232 234 I HN 0.680 nan 8.210 nan 0.000 0.429 235 G N 4.937 113.710 108.800 -0.045 0.000 2.425 235 G HA2 0.715 4.675 3.960 0.000 0.000 0.302 235 G HA3 0.715 4.675 3.960 0.000 0.000 0.302 235 G C -0.552 174.409 174.900 0.102 0.000 1.159 235 G CA -0.404 44.700 45.100 0.007 0.000 0.865 235 G HN 0.595 nan 8.290 nan 0.000 0.515 236 V N -0.426 119.632 119.914 0.239 0.000 3.232 236 V HA 0.851 4.971 4.120 0.000 0.000 0.303 236 V C -0.606 175.569 176.094 0.135 0.000 1.311 236 V CA -1.228 61.246 62.300 0.289 0.000 1.061 236 V CB 1.603 33.509 31.823 0.139 0.000 1.085 236 V HN 1.199 nan 8.190 nan 0.000 0.447 237 I N -0.271 120.323 120.570 0.039 0.000 2.865 237 I HA 0.854 5.024 4.170 0.000 0.000 0.302 237 I C -1.065 175.009 176.117 -0.072 0.000 1.140 237 I CA -0.603 60.615 61.300 -0.136 0.000 1.021 237 I CB 2.485 40.225 38.000 -0.433 0.000 1.233 237 I HN 0.817 nan 8.210 nan 0.000 0.427 238 N N 2.241 120.894 118.700 -0.078 0.000 2.577 238 N HA 0.532 5.272 4.740 0.000 0.000 0.285 238 N C -1.212 174.268 175.510 -0.052 0.000 1.309 238 N CA -1.116 51.908 53.050 -0.044 0.000 0.798 238 N CB 0.917 39.388 38.487 -0.027 0.000 1.463 238 N HN 0.499 nan 8.380 nan 0.000 0.518 239 R N 0.253 120.734 120.500 -0.032 0.000 2.698 239 R HA 0.198 4.539 4.340 0.000 0.000 0.266 239 R C 0.157 176.439 176.300 -0.030 0.000 1.026 239 R CA -0.052 56.031 56.100 -0.028 0.000 1.102 239 R CB -0.107 30.183 30.300 -0.015 0.000 0.978 239 R HN 0.774 nan 8.270 nan 0.000 0.436 240 S N 0.397 116.081 115.700 -0.027 0.000 2.707 240 S HA 0.014 4.485 4.470 0.000 0.000 0.276 240 S C 0.980 175.570 174.600 -0.016 0.000 1.179 240 S CA -0.782 57.403 58.200 -0.024 0.000 0.992 240 S CB 1.629 64.815 63.200 -0.023 0.000 1.030 240 S HN 0.635 nan 8.310 nan 0.000 0.554 241 Q N 1.093 120.884 119.800 -0.014 0.000 2.124 241 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 241 Q C 1.917 177.913 176.000 -0.006 0.000 0.977 241 Q CA 2.409 58.206 55.803 -0.010 0.000 0.850 241 Q CB -0.566 28.167 28.738 -0.008 0.000 0.901 241 Q HN 0.942 nan 8.270 nan 0.000 0.429 242 E N -1.046 119.150 120.200 -0.006 0.000 2.347 242 E HA -0.147 4.203 4.350 0.000 0.000 0.196 242 E C 0.975 177.574 176.600 -0.003 0.000 1.008 242 E CA 0.993 57.391 56.400 -0.003 0.000 0.852 242 E CB -0.102 29.596 29.700 -0.003 0.000 0.783 242 E HN 0.339 nan 8.360 nan 0.000 0.505 243 D N 1.464 121.860 120.400 -0.005 0.000 2.123 243 D HA -0.032 4.609 4.640 0.000 0.000 0.200 243 D C 2.097 178.397 176.300 -0.001 0.000 0.976 243 D CA 0.813 54.811 54.000 -0.004 0.000 0.831 243 D CB 0.009 40.804 40.800 -0.008 0.000 0.974 243 D HN 0.290 nan 8.370 nan 0.000 0.469 244 I N 0.795 121.364 120.570 -0.002 0.000 2.394 244 I HA -0.180 3.990 4.170 0.000 0.000 0.251 244 I C 2.330 178.450 176.117 0.005 0.000 1.136 244 I CA 0.555 61.856 61.300 0.002 0.000 1.425 244 I CB -0.096 37.904 38.000 -0.000 0.000 1.079 244 I HN -0.054 nan 8.210 nan 0.000 0.425 245 I N 0.631 121.203 120.570 0.003 0.000 2.315 245 I HA -0.168 4.002 4.170 0.000 0.000 0.248 245 I C 1.931 178.052 176.117 0.007 0.000 1.117 245 I CA 0.490 61.793 61.300 0.005 0.000 1.404 245 I CB -0.362 37.640 38.000 0.003 0.000 1.071 245 I HN 0.176 nan 8.210 nan 0.000 0.419 246 A N 0.719 123.542 122.820 0.005 0.000 2.445 246 A HA 0.177 4.497 4.320 0.000 0.000 0.270 246 A C 1.446 179.035 177.584 0.008 0.000 1.495 246 A CA -0.070 51.971 52.037 0.006 0.000 0.840 246 A CB 0.195 19.198 19.000 0.004 0.000 1.472 246 A HN 0.090 nan 8.150 nan 0.000 0.541 247 K N -0.090 120.315 120.400 0.007 0.000 2.305 247 K HA 0.012 4.332 4.320 0.000 0.000 0.199 247 K C -0.250 176.354 176.600 0.005 0.000 1.047 247 K CA 0.176 56.468 56.287 0.008 0.000 0.976 247 K CB -0.044 32.460 32.500 0.007 0.000 0.765 247 K HN 0.332 nan 8.250 nan 0.000 0.474 248 K N 2.793 123.195 120.400 0.004 0.000 2.401 248 K HA -0.067 4.253 4.320 0.000 0.000 0.267 248 K C 0.337 176.937 176.600 0.001 0.000 1.140 248 K CA 0.537 56.825 56.287 0.001 0.000 1.199 248 K CB -0.263 32.237 32.500 0.000 0.000 0.822 248 K HN 0.183 nan 8.250 nan 0.000 0.488 249 S N 2.841 118.540 115.700 -0.003 0.000 2.722 249 S HA 0.585 5.056 4.470 0.000 0.000 0.292 249 S C 0.755 175.350 174.600 -0.008 0.000 1.135 249 S CA -1.051 57.146 58.200 -0.005 0.000 1.003 249 S CB 1.140 64.332 63.200 -0.014 0.000 1.067 249 S HN 0.405 nan 8.310 nan 0.000 0.546 250 I N 1.392 121.958 120.570 -0.007 0.000 3.327 250 I HA 0.202 4.372 4.170 0.000 0.000 0.280 250 I C 1.618 177.722 176.117 -0.023 0.000 1.207 250 I CA -0.139 61.158 61.300 -0.004 0.000 1.280 250 I CB 0.111 38.118 38.000 0.011 0.000 1.417 250 I HN 1.053 nan 8.210 nan 0.000 0.639 251 R N 1.089 121.579 120.500 -0.016 0.000 3.826 251 R HA -0.296 4.045 4.340 0.000 0.000 0.295 251 R C 0.406 176.688 176.300 -0.031 0.000 1.200 251 R CA 1.994 58.075 56.100 -0.032 0.000 0.818 251 R CB -1.887 28.361 30.300 -0.086 0.000 1.216 251 R HN 0.909 nan 8.270 nan 0.000 0.513 252 E N -0.062 120.129 120.200 -0.015 0.000 2.583 252 E HA 0.016 4.367 4.350 0.000 0.000 0.204 252 E C 1.180 177.783 176.600 0.006 0.000 0.860 252 E CA 0.359 56.754 56.400 -0.008 0.000 1.473 252 E CB 0.098 29.790 29.700 -0.013 0.000 1.469 252 E HN 0.432 nan 8.360 nan 0.000 0.788 253 S N 0.628 116.331 115.700 0.006 0.000 2.496 253 S HA 0.070 4.540 4.470 0.000 0.000 0.224 253 S C 1.890 176.504 174.600 0.024 0.000 0.996 253 S CA 0.096 58.301 58.200 0.009 0.000 0.927 253 S CB -0.180 63.020 63.200 0.000 0.000 0.774 253 S HN 0.261 nan 8.310 nan 0.000 0.524 254 L N 1.175 122.416 121.223 0.029 0.000 2.093 254 L HA 0.012 4.352 4.340 0.000 0.000 0.208 254 L C 2.805 179.715 176.870 0.066 0.000 1.085 254 L CA 1.412 56.283 54.840 0.052 0.000 0.755 254 L CB -0.454 41.632 42.059 0.045 0.000 0.904 254 L HN 0.336 nan 8.230 nan 0.000 0.435 255 K N 0.050 120.479 120.400 0.048 0.000 2.103 255 K HA -0.176 4.144 4.320 0.000 0.000 0.207 255 K C 2.147 178.788 176.600 0.068 0.000 1.048 255 K CA 1.754 58.073 56.287 0.053 0.000 0.930 255 K CB 0.076 32.597 32.500 0.035 0.000 0.716 255 K HN 0.190 nan 8.250 nan 0.000 0.444 256 S N 0.703 116.439 115.700 0.059 0.000 2.371 256 S HA -0.155 4.315 4.470 0.000 0.000 0.224 256 S C 1.740 176.403 174.600 0.106 0.000 1.029 256 S CA 1.238 59.479 58.200 0.068 0.000 0.978 256 S CB -0.222 63.001 63.200 0.038 0.000 0.833 256 S HN 0.458 nan 8.310 nan 0.000 0.466 257 E N 1.236 121.495 120.200 0.099 0.000 2.097 257 E HA -0.195 4.155 4.350 0.000 0.000 0.196 257 E C 1.867 178.644 176.600 0.295 0.000 1.000 257 E CA 1.257 57.748 56.400 0.151 0.000 0.804 257 E CB -0.249 29.546 29.700 0.158 0.000 0.740 257 E HN 0.518 nan 8.360 nan 0.000 0.454 258 I N 0.668 121.378 120.570 0.233 0.000 2.179 258 I HA -0.285 3.885 4.170 0.000 0.000 0.242 258 I C 2.489 178.735 176.117 0.215 0.000 1.088 258 I CA 0.870 62.312 61.300 0.237 0.000 1.357 258 I CB -0.260 37.828 38.000 0.148 0.000 1.051 258 I HN 0.204 nan 8.210 nan 0.000 0.409 259 L N -0.433 120.886 121.223 0.160 0.000 2.093 259 L HA -0.245 4.095 4.340 0.000 0.000 0.208 259 L C 2.715 179.662 176.870 0.129 0.000 1.085 259 L CA 1.371 56.284 54.840 0.121 0.000 0.755 259 L CB -0.712 41.401 42.059 0.091 0.000 0.904 259 L HN 0.269 nan 8.230 nan 0.000 0.435 260 Y N 0.312 120.628 120.300 0.027 0.000 2.070 260 Y HA -0.314 4.236 4.550 0.000 0.000 0.280 260 Y C 2.264 178.171 175.900 0.011 0.000 1.148 260 Y CA 1.711 59.789 58.100 -0.038 0.000 1.125 260 Y CB -0.592 37.757 38.460 -0.185 0.000 0.975 260 Y HN -0.039 nan 8.280 nan 0.000 0.492 261 F N 0.372 120.396 119.950 0.125 0.000 2.186 261 F HA -0.165 4.362 4.527 0.000 0.000 0.299 261 F C 2.373 178.184 175.800 0.018 0.000 1.090 261 F CA 1.144 59.163 58.000 0.031 0.000 1.307 261 F CB -0.206 38.866 39.000 0.120 0.000 1.019 261 F HN -0.063 nan 8.300 nan 0.000 0.489 262 K N 0.047 120.574 120.400 0.211 0.000 2.057 262 K HA -0.076 4.245 4.320 0.000 0.000 0.206 262 K C 0.728 177.368 176.600 0.068 0.000 1.050 262 K CA 1.029 57.389 56.287 0.121 0.000 0.935 262 K CB -0.506 32.051 32.500 0.096 0.000 0.715 262 K HN 0.228 nan 8.250 nan 0.000 0.439 263 N N 0.953 119.672 118.700 0.032 0.000 2.376 263 N HA -0.050 4.690 4.740 0.000 0.000 0.249 263 N C -0.352 175.113 175.510 -0.075 0.000 1.140 263 N CA 0.056 53.096 53.050 -0.016 0.000 0.870 263 N CB 0.170 38.645 38.487 -0.020 0.000 1.124 263 N HN 0.196 nan 8.380 nan 0.000 0.505 264 H N 1.133 120.099 119.070 -0.174 0.000 2.517 264 H HA 0.218 4.774 4.556 0.000 0.000 0.317 264 H C -1.652 173.567 175.328 -0.181 0.000 1.080 264 H CA -1.580 54.305 56.048 -0.271 0.000 1.301 264 H CB 2.181 31.691 29.762 -0.419 0.000 1.425 264 H HN -0.129 nan 8.280 nan 0.000 0.471 265 P HA -0.226 nan 4.420 nan 0.000 0.218 265 P C 1.055 178.323 177.300 -0.055 0.000 1.154 265 P CA 1.505 64.484 63.100 -0.202 0.000 0.872 265 P CB 0.466 31.976 31.700 -0.316 0.000 0.790 266 I N -4.320 116.283 120.570 0.055 0.000 3.565 266 I HA 0.010 4.180 4.170 0.000 0.000 0.287 266 I C 2.202 178.383 176.117 0.107 0.000 1.193 266 I CA 0.566 61.872 61.300 0.010 0.000 1.402 266 I CB -1.492 36.436 38.000 -0.119 0.000 1.284 266 I HN 0.000 nan 8.210 nan 0.000 0.454 267 Y N 2.925 123.309 120.300 0.141 0.000 2.421 267 Y HA -0.183 4.367 4.550 0.000 0.000 0.292 267 Y C 2.510 178.454 175.900 0.074 0.000 1.136 267 Y CA 0.629 58.749 58.100 0.034 0.000 1.255 267 Y CB -0.234 38.188 38.460 -0.064 0.000 0.991 267 Y HN 0.265 nan 8.280 nan 0.000 0.552 268 K N 0.692 121.226 120.400 0.222 0.000 2.218 268 K HA -0.209 4.111 4.320 0.000 0.000 0.205 268 K C 1.866 178.513 176.600 0.077 0.000 1.046 268 K CA 1.777 58.144 56.287 0.134 0.000 0.933 268 K CB -0.615 31.933 32.500 0.080 0.000 0.728 268 K HN 0.248 nan 8.250 nan 0.000 0.454 269 S N 1.642 117.386 115.700 0.072 0.000 2.428 269 S HA -0.074 4.396 4.470 0.000 0.000 0.230 269 S C 1.826 176.427 174.600 0.001 0.000 1.014 269 S CA 0.757 58.975 58.200 0.031 0.000 0.957 269 S CB -0.644 62.575 63.200 0.032 0.000 0.784 269 S HN 0.634 nan 8.310 nan 0.000 0.499 270 I N -2.477 118.095 120.570 0.003 0.000 3.856 270 I HA 0.679 4.849 4.170 0.000 0.000 0.330 270 I C 1.602 177.618 176.117 -0.168 0.000 1.546 270 I CA -0.259 60.988 61.300 -0.088 0.000 1.132 270 I CB 0.013 37.961 38.000 -0.087 0.000 1.157 270 I HN 0.140 nan 8.210 nan 0.000 0.440 271 A N 2.095 124.867 122.820 -0.081 0.000 1.908 271 A HA -0.235 4.085 4.320 0.000 0.000 0.218 271 A C 1.940 179.401 177.584 -0.206 0.000 1.181 271 A CA 2.224 54.209 52.037 -0.087 0.000 0.627 271 A CB -1.089 17.939 19.000 0.048 0.000 0.818 271 A HN 0.694 nan 8.150 nan 0.000 0.445 272 N N -0.598 117.983 118.700 -0.197 0.000 2.520 272 N HA -0.108 4.632 4.740 0.000 0.000 0.185 272 N C 0.806 175.976 175.510 -0.566 0.000 1.068 272 N CA 0.811 53.710 53.050 -0.251 0.000 0.911 272 N CB -0.041 38.349 38.487 -0.163 0.000 0.961 272 N HN 0.657 nan 8.380 nan 0.000 0.446 273 R N -0.523 119.549 120.500 -0.714 0.000 2.767 273 R HA 0.379 4.719 4.340 0.000 0.000 0.377 273 R C -0.806 175.001 176.300 -0.822 0.000 1.151 273 R CA -0.345 54.926 56.100 -1.380 0.000 1.046 273 R CB 0.525 30.318 30.300 -0.845 0.000 1.404 273 R HN -0.150 nan 8.270 nan 0.000 0.580 274 S N -0.472 114.862 115.700 -0.609 0.000 2.685 274 S HA 0.865 5.335 4.470 0.000 0.000 0.282 274 S C -0.356 174.023 174.600 -0.368 0.000 1.159 274 S CA -0.270 57.561 58.200 -0.615 0.000 0.833 274 S CB 1.924 64.257 63.200 -1.445 0.000 1.151 274 S HN 0.652 nan 8.310 nan 0.000 0.485 275 G N 0.464 109.090 108.800 -0.290 0.000 2.699 275 G HA2 -0.125 3.835 3.960 0.000 0.000 0.686 275 G HA3 -0.125 3.835 3.960 0.000 0.000 0.686 275 G C 0.360 175.314 174.900 0.091 0.000 1.301 275 G CA -0.121 45.011 45.100 0.054 0.000 0.816 275 G HN 0.691 nan 8.290 nan 0.000 0.595 276 T N 1.077 115.694 114.554 0.105 0.000 2.746 276 T HA 0.072 4.423 4.350 0.000 0.000 0.267 276 T C 2.933 177.668 174.700 0.057 0.000 1.039 276 T CA 2.831 64.973 62.100 0.071 0.000 1.142 276 T CB -0.504 68.404 68.868 0.067 0.000 0.866 276 T HN 1.644 nan 8.240 nan 0.000 0.444 277 A N 0.711 123.576 122.820 0.076 0.000 1.892 277 A HA -0.166 4.154 4.320 0.000 0.000 0.218 277 A C 2.126 179.752 177.584 0.071 0.000 1.188 277 A CA 1.837 53.914 52.037 0.067 0.000 0.631 277 A CB -1.059 17.990 19.000 0.081 0.000 0.822 277 A HN 0.598 nan 8.150 nan 0.000 0.447 278 Y N -0.116 120.167 120.300 -0.029 0.000 2.263 278 Y HA -0.056 4.494 4.550 0.000 0.000 0.292 278 Y C 1.986 177.859 175.900 -0.044 0.000 1.130 278 Y CA 1.408 59.481 58.100 -0.046 0.000 1.179 278 Y CB -0.303 38.109 38.460 -0.080 0.000 0.998 278 Y HN 0.259 nan 8.280 nan 0.000 0.532 279 L N -0.393 120.776 121.223 -0.090 0.000 2.017 279 L HA -0.157 4.184 4.340 0.000 0.000 0.208 279 L C 2.275 179.046 176.870 -0.166 0.000 1.073 279 L CA 2.359 57.107 54.840 -0.154 0.000 0.745 279 L CB -1.227 40.810 42.059 -0.036 0.000 0.894 279 L HN 0.131 nan 8.230 nan 0.000 0.432 280 S N -0.422 115.220 115.700 -0.097 0.000 2.368 280 S HA -0.213 4.257 4.470 0.000 0.000 0.225 280 S C 1.971 176.507 174.600 -0.108 0.000 1.030 280 S CA 1.551 59.705 58.200 -0.078 0.000 0.999 280 S CB -0.347 62.831 63.200 -0.036 0.000 0.844 280 S HN 0.478 nan 8.310 nan 0.000 0.459 281 K N 0.708 121.026 120.400 -0.136 0.000 2.057 281 K HA -0.101 4.219 4.320 0.000 0.000 0.207 281 K C 2.037 178.531 176.600 -0.177 0.000 1.049 281 K CA 1.563 57.769 56.287 -0.135 0.000 0.931 281 K CB -0.272 32.159 32.500 -0.115 0.000 0.714 281 K HN 0.272 nan 8.250 nan 0.000 0.440 282 T N 1.890 116.255 114.554 -0.314 0.000 2.737 282 T HA -0.096 4.255 4.350 0.000 0.000 0.265 282 T C 1.793 176.397 174.700 -0.160 0.000 1.038 282 T CA 1.269 63.185 62.100 -0.307 0.000 1.144 282 T CB -0.142 68.429 68.868 -0.495 0.000 0.866 282 T HN 0.150 nan 8.240 nan 0.000 0.434 283 L N 1.745 122.883 121.223 -0.142 0.000 2.042 283 L HA -0.152 4.189 4.340 0.000 0.000 0.210 283 L C 2.797 179.639 176.870 -0.048 0.000 1.076 283 L CA 1.281 56.069 54.840 -0.085 0.000 0.749 283 L CB -0.785 41.228 42.059 -0.076 0.000 0.893 283 L HN 0.392 nan 8.230 nan 0.000 0.432 284 N N 1.068 119.736 118.700 -0.052 0.000 2.069 284 N HA -0.274 4.466 4.740 0.000 0.000 0.191 284 N C 1.898 177.415 175.510 0.011 0.000 1.031 284 N CA 1.835 54.867 53.050 -0.029 0.000 0.852 284 N CB 0.003 38.464 38.487 -0.043 0.000 1.018 284 N HN 0.332 nan 8.380 nan 0.000 0.423 285 K N 0.723 121.140 120.400 0.028 0.000 2.002 285 K HA -0.067 4.253 4.320 0.000 0.000 0.209 285 K C 2.415 179.150 176.600 0.224 0.000 1.048 285 K CA 0.998 57.374 56.287 0.149 0.000 0.930 285 K CB -0.142 32.415 32.500 0.094 0.000 0.714 285 K HN 0.195 nan 8.250 nan 0.000 0.438 286 L N 0.877 122.154 121.223 0.090 0.000 2.079 286 L HA -0.208 4.133 4.340 0.000 0.000 0.210 286 L C 2.550 179.498 176.870 0.130 0.000 1.081 286 L CA 0.587 55.475 54.840 0.080 0.000 0.752 286 L CB -0.456 41.589 42.059 -0.022 0.000 0.896 286 L HN 0.270 nan 8.230 nan 0.000 0.433 287 L N -0.536 120.741 121.223 0.091 0.000 2.044 287 L HA -0.187 4.153 4.340 0.000 0.000 0.205 287 L C 2.501 179.422 176.870 0.086 0.000 1.075 287 L CA 1.509 56.409 54.840 0.101 0.000 0.747 287 L CB -0.393 41.692 42.059 0.044 0.000 0.903 287 L HN 0.166 nan 8.230 nan 0.000 0.435 288 M N -1.476 118.142 119.600 0.029 0.000 2.073 288 M HA -0.303 4.177 4.480 0.000 0.000 0.258 288 M C 2.209 178.428 176.300 -0.134 0.000 1.070 288 M CA 2.233 57.471 55.300 -0.103 0.000 1.103 288 M CB -0.308 32.160 32.600 -0.219 0.000 1.321 288 M HN 0.254 nan 8.290 nan 0.000 0.405 289 F N -1.004 118.961 119.950 0.025 0.000 2.234 289 F HA -0.194 4.333 4.527 0.000 0.000 0.299 289 F C 2.465 178.307 175.800 0.070 0.000 1.087 289 F CA 1.629 59.648 58.000 0.032 0.000 1.340 289 F CB -0.790 38.223 39.000 0.023 0.000 1.031 289 F HN 0.393 nan 8.300 nan 0.000 0.500 290 H N 0.432 119.583 119.070 0.136 0.000 2.357 290 H HA -0.095 4.461 4.556 0.000 0.000 0.301 290 H C 2.105 177.451 175.328 0.031 0.000 1.082 290 H CA 1.829 57.919 56.048 0.069 0.000 1.342 290 H CB -0.385 29.403 29.762 0.043 0.000 1.389 290 H HN 0.220 nan 8.280 nan 0.000 0.511 291 I N -0.081 120.457 120.570 -0.054 0.000 2.226 291 I HA -0.268 3.902 4.170 0.000 0.000 0.245 291 I C 2.742 178.795 176.117 -0.107 0.000 1.100 291 I CA 1.555 62.776 61.300 -0.133 0.000 1.374 291 I CB -0.347 37.608 38.000 -0.076 0.000 1.057 291 I HN 0.232 nan 8.210 nan 0.000 0.413 292 R N 0.925 121.384 120.500 -0.069 0.000 2.096 292 R HA -0.237 4.103 4.340 0.000 0.000 0.235 292 R C 1.971 178.259 176.300 -0.020 0.000 1.127 292 R CA 2.120 58.187 56.100 -0.055 0.000 0.968 292 R CB -0.198 30.057 30.300 -0.075 0.000 0.861 292 R HN 0.295 nan 8.270 nan 0.000 0.440 293 D N -1.221 119.184 120.400 0.008 0.000 2.149 293 D HA -0.077 4.564 4.640 0.000 0.000 0.201 293 D C 1.199 177.474 176.300 -0.041 0.000 0.972 293 D CA 1.437 55.448 54.000 0.019 0.000 0.835 293 D CB 0.124 40.976 40.800 0.088 0.000 0.966 293 D HN 0.170 nan 8.370 nan 0.000 0.476 294 T N 0.180 114.657 114.554 -0.129 0.000 3.067 294 T HA 0.011 4.361 4.350 0.000 0.000 0.257 294 T C 1.688 176.326 174.700 -0.104 0.000 1.105 294 T CA -0.080 61.928 62.100 -0.152 0.000 1.104 294 T CB -0.083 68.605 68.868 -0.299 0.000 0.925 294 T HN 0.040 nan 8.240 nan 0.000 0.498 295 L N 2.976 124.145 121.223 -0.090 0.000 2.030 295 L HA -0.137 4.203 4.340 0.000 0.000 0.222 295 L C -0.430 176.410 176.870 -0.051 0.000 1.082 295 L CA 2.360 57.160 54.840 -0.066 0.000 0.785 295 L CB -1.249 40.778 42.059 -0.054 0.000 0.895 295 L HN 0.166 nan 8.230 nan 0.000 0.439 296 P HA -0.196 nan 4.420 nan 0.000 0.214 296 P C 0.956 178.235 177.300 -0.036 0.000 1.163 296 P CA 2.109 65.191 63.100 -0.031 0.000 0.889 296 P CB -0.264 31.423 31.700 -0.022 0.000 0.790 297 D N -0.102 120.274 120.400 -0.040 0.000 2.117 297 D HA -0.135 4.505 4.640 0.000 0.000 0.197 297 D C 2.159 178.428 176.300 -0.052 0.000 0.987 297 D CA 0.829 54.804 54.000 -0.042 0.000 0.829 297 D CB -0.634 40.140 40.800 -0.042 0.000 0.961 297 D HN 0.086 nan 8.370 nan 0.000 0.460 298 L N 1.634 122.820 121.223 -0.062 0.000 2.127 298 L HA -0.165 4.175 4.340 0.000 0.000 0.211 298 L C 1.988 178.821 176.870 -0.062 0.000 1.089 298 L CA 1.647 56.446 54.840 -0.069 0.000 0.757 298 L CB -0.287 41.728 42.059 -0.073 0.000 0.899 298 L HN -0.144 nan 8.230 nan 0.000 0.434 299 K N -1.307 119.064 120.400 -0.049 0.000 2.097 299 K HA -0.095 4.225 4.320 0.000 0.000 0.205 299 K C 1.929 178.504 176.600 -0.043 0.000 1.050 299 K CA 1.467 57.729 56.287 -0.041 0.000 0.938 299 K CB -0.248 32.233 32.500 -0.031 0.000 0.718 299 K HN 0.270 nan 8.250 nan 0.000 0.442 300 V N 1.833 121.722 119.914 -0.042 0.000 2.358 300 V HA -0.236 3.884 4.120 0.000 0.000 0.246 300 V C 2.050 178.113 176.094 -0.052 0.000 1.047 300 V CA 1.675 63.951 62.300 -0.041 0.000 1.035 300 V CB -0.369 31.433 31.823 -0.035 0.000 0.658 300 V HN 0.279 nan 8.190 nan 0.000 0.452 301 K N -0.149 120.212 120.400 -0.065 0.000 2.026 301 K HA -0.126 4.194 4.320 0.000 0.000 0.208 301 K C 2.086 178.622 176.600 -0.107 0.000 1.048 301 K CA 1.436 57.673 56.287 -0.084 0.000 0.929 301 K CB -0.436 32.007 32.500 -0.095 0.000 0.713 301 K HN 0.314 nan 8.250 nan 0.000 0.439 302 V N 1.065 120.914 119.914 -0.109 0.000 2.343 302 V HA -0.255 3.865 4.120 0.000 0.000 0.247 302 V C 2.173 178.217 176.094 -0.083 0.000 1.051 302 V CA 1.841 64.067 62.300 -0.123 0.000 1.036 302 V CB -0.396 31.374 31.823 -0.087 0.000 0.654 302 V HN 0.268 nan 8.190 nan 0.000 0.451 303 S N -0.696 114.971 115.700 -0.055 0.000 2.370 303 S HA -0.217 4.253 4.470 0.000 0.000 0.226 303 S C 1.981 176.558 174.600 -0.038 0.000 1.033 303 S CA 1.602 59.781 58.200 -0.036 0.000 1.011 303 S CB -0.221 62.962 63.200 -0.028 0.000 0.852 303 S HN 0.601 nan 8.310 nan 0.000 0.457 304 K N 1.253 121.623 120.400 -0.049 0.000 1.973 304 K HA -0.095 4.225 4.320 0.000 0.000 0.212 304 K C 2.307 178.877 176.600 -0.050 0.000 1.047 304 K CA 1.746 58.006 56.287 -0.046 0.000 0.937 304 K CB -0.412 32.059 32.500 -0.049 0.000 0.721 304 K HN 0.486 nan 8.250 nan 0.000 0.440 305 M N 0.402 119.955 119.600 -0.079 0.000 2.530 305 M HA -0.081 4.399 4.480 0.000 0.000 0.261 305 M C 0.950 177.219 176.300 -0.051 0.000 1.067 305 M CA 1.619 56.869 55.300 -0.084 0.000 1.071 305 M CB -0.131 32.374 32.600 -0.158 0.000 1.405 305 M HN 0.011 nan 8.290 nan 0.000 0.478 306 L N 0.137 121.338 121.223 -0.037 0.000 2.700 306 L HA 0.365 4.706 4.340 0.000 0.000 0.234 306 L C -0.166 176.707 176.870 0.005 0.000 1.156 306 L CA -0.560 54.281 54.840 0.002 0.000 0.946 306 L CB -0.120 41.947 42.059 0.013 0.000 1.216 306 L HN 0.303 nan 8.230 nan 0.000 0.493 307 S N 0.000 115.697 115.700 -0.006 0.000 2.498 307 S HA 0.000 4.470 4.470 0.000 0.000 0.327 307 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 307 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 307 S HN 0.000 nan 8.310 nan 0.000 0.517