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 2e93_1_A DATA FIRST_RESID 4 DATA SEQUENCE NKMEAKIDEL INNDPVWSSQ NESLISKPYN HILLKPGKNF RLNLIVQINR DATA SEQUENCE VMNLPKDQLA IVSQIVELLH NSSLLIDDIE DNAPLRRGQT TSHLIFGVPS DATA SEQUENCE TINTANYMYF RAMQLVSQLT TKEPLYHNLI TIFNEELINL HRGQGLDIYW DATA SEQUENCE RDFLPEIIPT QEMYLNMVMN KTGGLFRLTL RLMEALSPXX XXXHSLVPFI DATA SEQUENCE NLLGIIYQIR DDYLNLKDXX XXXEKGFAED ITEGKLSFPI VHALNFTKTK DATA SEQUENCE GQTEQHNEIL RILLLRTSDK DIKLKLIQIL EFDTNSLAYT KNFINQLVNM DATA SEQUENCE IKNDXXXXXX XXXXXXXXXX XXXXXXXXYI IDH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.510 175.510 0.000 0.000 1.280 4 N CA 0.000 53.050 53.050 0.000 0.000 0.885 4 N CB 0.000 38.487 38.487 0.000 0.000 1.341 5 K N -0.330 120.070 120.400 0.000 0.000 2.148 5 K HA 0.037 4.358 4.320 0.001 0.000 0.204 5 K C 1.384 177.984 176.600 0.001 0.000 1.050 5 K CA 1.182 57.469 56.287 0.000 0.000 0.942 5 K CB -0.097 32.403 32.500 0.000 0.000 0.724 5 K HN 0.653 nan 8.250 nan 0.000 0.446 6 M N 0.709 120.310 119.600 0.001 0.000 2.099 6 M HA -0.183 4.297 4.480 0.001 0.000 0.262 6 M C 1.946 178.247 176.300 0.001 0.000 1.067 6 M CA 1.788 57.089 55.300 0.001 0.000 1.124 6 M CB -0.109 32.492 32.600 0.001 0.000 1.353 6 M HN 0.249 nan 8.290 nan 0.000 0.410 7 E N -0.245 119.956 120.200 0.001 0.000 2.106 7 E HA -0.160 4.191 4.350 0.001 0.000 0.192 7 E C 1.806 178.406 176.600 0.001 0.000 0.984 7 E CA 1.206 57.607 56.400 0.001 0.000 0.806 7 E CB 0.001 29.702 29.700 0.001 0.000 0.750 7 E HN 0.601 nan 8.360 nan 0.000 0.458 8 A N 1.977 124.798 122.820 0.001 0.000 1.898 8 A HA -0.229 4.092 4.320 0.001 0.000 0.216 8 A C 2.065 179.650 177.584 0.002 0.000 1.181 8 A CA 1.879 53.916 52.037 0.001 0.000 0.620 8 A CB -0.514 18.486 19.000 0.001 0.000 0.819 8 A HN 0.306 nan 8.150 nan 0.000 0.442 9 K N -0.725 119.676 120.400 0.002 0.000 2.103 9 K HA -0.050 4.270 4.320 0.001 0.000 0.204 9 K C 1.623 178.225 176.600 0.003 0.000 1.052 9 K CA 1.442 57.730 56.287 0.003 0.000 0.945 9 K CB -0.321 32.181 32.500 0.002 0.000 0.722 9 K HN 0.287 nan 8.250 nan 0.000 0.443 10 I N 2.767 123.338 120.570 0.003 0.000 2.315 10 I HA -0.205 3.966 4.170 0.001 0.000 0.248 10 I C 2.074 178.193 176.117 0.003 0.000 1.117 10 I CA 1.603 62.905 61.300 0.003 0.000 1.404 10 I CB -1.123 36.879 38.000 0.003 0.000 1.071 10 I HN 0.383 nan 8.210 nan 0.000 0.419 11 D N 0.651 121.053 120.400 0.003 0.000 2.144 11 D HA -0.254 4.386 4.640 0.001 0.000 0.199 11 D C 2.196 178.498 176.300 0.003 0.000 0.984 11 D CA 1.255 55.256 54.000 0.002 0.000 0.834 11 D CB 0.117 40.917 40.800 0.002 0.000 0.955 11 D HN 0.356 nan 8.370 nan 0.000 0.465 12 E N -0.696 119.506 120.200 0.004 0.000 2.072 12 E HA -0.171 4.180 4.350 0.001 0.000 0.191 12 E C 2.111 178.715 176.600 0.007 0.000 0.985 12 E CA 0.524 56.927 56.400 0.005 0.000 0.801 12 E CB -0.131 29.572 29.700 0.005 0.000 0.750 12 E HN 0.312 nan 8.360 nan 0.000 0.452 13 L N 1.626 122.853 121.223 0.007 0.000 1.989 13 L HA -0.165 4.175 4.340 0.001 0.000 0.211 13 L C 2.374 179.250 176.870 0.009 0.000 1.071 13 L CA 1.887 56.733 54.840 0.010 0.000 0.749 13 L CB -0.466 41.599 42.059 0.009 0.000 0.890 13 L HN 0.412 nan 8.230 nan 0.000 0.431 14 I N -3.559 117.015 120.570 0.006 0.000 3.111 14 I HA -0.064 4.107 4.170 0.001 0.000 0.272 14 I C 1.225 177.344 176.117 0.003 0.000 1.268 14 I CA 1.028 62.331 61.300 0.004 0.000 1.467 14 I CB -0.593 37.408 38.000 0.002 0.000 1.087 14 I HN 0.287 nan 8.210 nan 0.000 0.467 15 N N 1.637 120.339 118.700 0.004 0.000 2.270 15 N HA 0.172 4.912 4.740 0.001 0.000 0.198 15 N C -0.313 175.200 175.510 0.005 0.000 1.117 15 N CA 0.083 53.135 53.050 0.003 0.000 0.845 15 N CB 0.265 38.754 38.487 0.003 0.000 0.980 15 N HN 0.496 nan 8.380 nan 0.000 0.486 16 N N 0.484 119.189 118.700 0.008 0.000 2.469 16 N HA 0.186 4.926 4.740 0.001 0.000 0.286 16 N C -1.052 174.466 175.510 0.014 0.000 1.275 16 N CA -0.468 52.588 53.050 0.011 0.000 0.790 16 N CB 1.668 40.164 38.487 0.014 0.000 1.446 16 N HN -0.103 nan 8.380 nan 0.000 0.501 17 D N 1.167 121.578 120.400 0.017 0.000 2.382 17 D HA 0.210 4.850 4.640 0.001 0.000 0.240 17 D C -1.976 174.344 176.300 0.034 0.000 1.146 17 D CA -0.462 53.550 54.000 0.021 0.000 0.897 17 D CB -0.035 40.780 40.800 0.025 0.000 1.197 17 D HN 0.192 nan 8.370 nan 0.000 0.432 18 P HA -0.007 nan 4.420 nan 0.000 0.264 18 P C -0.475 176.887 177.300 0.104 0.000 1.183 18 P CA -0.146 62.988 63.100 0.057 0.000 0.763 18 P CB 0.425 32.147 31.700 0.038 0.000 0.807 19 V N 4.853 124.835 119.914 0.113 0.000 2.555 19 V HA 0.170 4.291 4.120 0.001 0.000 0.286 19 V C -0.110 176.136 176.094 0.253 0.000 1.044 19 V CA 0.078 62.457 62.300 0.131 0.000 1.026 19 V CB 0.110 31.975 31.823 0.071 0.000 0.981 19 V HN 0.617 nan 8.190 nan 0.000 0.480 20 W N 5.371 126.666 121.300 -0.008 0.000 3.042 20 W HA 0.549 5.210 4.660 0.001 0.000 0.337 20 W C -0.328 176.188 176.519 -0.006 0.000 1.086 20 W CA -0.654 56.684 57.345 -0.011 0.000 1.236 20 W CB 2.336 31.792 29.460 -0.006 0.000 1.381 20 W HN 0.653 nan 8.180 nan 0.000 0.472 21 S N 2.046 117.329 115.700 -0.695 0.000 2.704 21 S HA 0.314 4.785 4.470 0.001 0.000 0.305 21 S C 0.677 174.941 174.600 -0.559 0.000 1.107 21 S CA -0.323 57.594 58.200 -0.471 0.000 0.993 21 S CB 1.851 64.847 63.200 -0.341 0.000 1.110 21 S HN 0.453 nan 8.310 nan 0.000 0.534 22 S N 0.270 115.814 115.700 -0.259 0.000 2.370 22 S HA -0.162 4.308 4.470 0.001 0.000 0.226 22 S C 1.834 176.323 174.600 -0.186 0.000 1.033 22 S CA 1.828 59.936 58.200 -0.154 0.000 1.011 22 S CB -0.716 62.438 63.200 -0.076 0.000 0.852 22 S HN 0.740 nan 8.310 nan 0.000 0.457 23 Q N 1.568 121.238 119.800 -0.216 0.000 2.050 23 Q HA 0.003 4.343 4.340 0.001 0.000 0.202 23 Q C 2.117 177.958 176.000 -0.265 0.000 0.980 23 Q CA 1.602 57.293 55.803 -0.186 0.000 0.840 23 Q CB -0.415 28.224 28.738 -0.165 0.000 0.898 23 Q HN 0.454 nan 8.270 nan 0.000 0.424 24 N N 0.391 118.789 118.700 -0.502 0.000 2.069 24 N HA -0.205 4.536 4.740 0.001 0.000 0.191 24 N C 1.697 176.944 175.510 -0.437 0.000 1.031 24 N CA 1.422 54.022 53.050 -0.750 0.000 0.852 24 N CB -0.307 37.079 38.487 -1.834 0.000 1.018 24 N HN 0.264 nan 8.380 nan 0.000 0.423 25 E N 0.868 120.874 120.200 -0.323 0.000 2.085 25 E HA -0.067 4.283 4.350 0.001 0.000 0.194 25 E C 1.852 178.523 176.600 0.119 0.000 0.994 25 E CA 1.350 57.877 56.400 0.211 0.000 0.801 25 E CB -0.233 29.623 29.700 0.260 0.000 0.743 25 E HN 0.167 nan 8.360 nan 0.000 0.453 26 S N -0.107 115.601 115.700 0.013 0.000 2.356 26 S HA -0.100 4.371 4.470 0.001 0.000 0.223 26 S C 1.902 176.503 174.600 0.002 0.000 1.032 26 S CA 1.151 59.361 58.200 0.017 0.000 1.005 26 S CB -0.342 62.852 63.200 -0.010 0.000 0.867 26 S HN 0.261 nan 8.310 nan 0.000 0.449 27 L N 1.413 122.620 121.223 -0.027 0.000 2.012 27 L HA -0.135 4.205 4.340 0.001 0.000 0.210 27 L C 2.338 179.197 176.870 -0.017 0.000 1.073 27 L CA 1.500 56.324 54.840 -0.026 0.000 0.748 27 L CB -0.747 41.289 42.059 -0.038 0.000 0.891 27 L HN 0.448 nan 8.230 nan 0.000 0.431 28 I N -4.346 116.242 120.570 0.030 0.000 3.291 28 I HA -0.034 4.137 4.170 0.001 0.000 0.279 28 I C 1.824 177.948 176.117 0.010 0.000 1.294 28 I CA 0.677 61.987 61.300 0.017 0.000 1.428 28 I CB -0.055 37.966 38.000 0.036 0.000 1.070 28 I HN 0.006 nan 8.210 nan 0.000 0.478 29 S N 0.980 116.705 115.700 0.043 0.000 2.593 29 S HA 0.104 4.575 4.470 0.001 0.000 0.217 29 S C 1.642 176.241 174.600 -0.003 0.000 0.966 29 S CA 0.049 58.303 58.200 0.090 0.000 0.914 29 S CB -0.109 63.182 63.200 0.153 0.000 0.776 29 S HN 0.455 nan 8.310 nan 0.000 0.523 30 K N 1.735 122.026 120.400 -0.181 0.000 2.059 30 K HA -0.157 4.163 4.320 0.001 0.000 0.212 30 K C -0.964 175.246 176.600 -0.649 0.000 1.050 30 K CA 1.717 57.720 56.287 -0.474 0.000 0.927 30 K CB -1.231 30.782 32.500 -0.812 0.000 0.714 30 K HN 0.268 nan 8.250 nan 0.000 0.447 31 P HA -0.179 nan 4.420 nan 0.000 0.218 31 P C 0.960 178.293 177.300 0.055 0.000 1.148 31 P CA 1.106 64.086 63.100 -0.201 0.000 0.822 31 P CB 0.013 31.705 31.700 -0.013 0.000 0.784 32 Y N 0.385 120.666 120.300 -0.033 0.000 2.206 32 Y HA -0.090 4.460 4.550 0.001 0.000 0.292 32 Y C 2.000 177.922 175.900 0.037 0.000 1.123 32 Y CA 1.407 59.522 58.100 0.026 0.000 1.142 32 Y CB -0.821 37.660 38.460 0.034 0.000 1.006 32 Y HN -0.165 nan 8.280 nan 0.000 0.518 33 N N -0.440 118.286 118.700 0.042 0.000 2.149 33 N HA -0.249 4.491 4.740 0.001 0.000 0.188 33 N C 1.976 177.469 175.510 -0.029 0.000 1.019 33 N CA 1.601 54.650 53.050 -0.002 0.000 0.857 33 N CB -0.810 37.710 38.487 0.056 0.000 0.997 33 N HN 0.568 nan 8.380 nan 0.000 0.426 34 H N 0.618 119.668 119.070 -0.034 0.000 2.319 34 H HA -0.041 4.516 4.556 0.001 0.000 0.299 34 H C 2.112 177.431 175.328 -0.016 0.000 1.092 34 H CA 1.143 57.226 56.048 0.058 0.000 1.302 34 H CB -0.189 29.725 29.762 0.253 0.000 1.373 34 H HN 0.185 nan 8.280 nan 0.000 0.497 35 I N 0.835 121.315 120.570 -0.149 0.000 2.614 35 I HA -0.208 3.963 4.170 0.001 0.000 0.258 35 I C 1.898 177.862 176.117 -0.256 0.000 1.189 35 I CA 0.457 61.625 61.300 -0.219 0.000 1.462 35 I CB 0.007 37.919 38.000 -0.146 0.000 1.092 35 I HN 0.235 nan 8.210 nan 0.000 0.442 36 L N 0.030 121.082 121.223 -0.285 0.000 2.376 36 L HA -0.156 4.184 4.340 0.001 0.000 0.219 36 L C 2.243 179.035 176.870 -0.130 0.000 1.133 36 L CA 0.626 55.348 54.840 -0.196 0.000 0.816 36 L CB -0.452 41.507 42.059 -0.167 0.000 0.933 36 L HN 0.288 nan 8.230 nan 0.000 0.449 37 L N -0.663 120.464 121.223 -0.159 0.000 2.261 37 L HA -0.130 4.211 4.340 0.001 0.000 0.216 37 L C 0.859 177.669 176.870 -0.101 0.000 1.114 37 L CA 1.155 55.921 54.840 -0.124 0.000 0.777 37 L CB -0.293 41.663 42.059 -0.171 0.000 0.910 37 L HN 0.149 nan 8.230 nan 0.000 0.440 38 K N 0.211 120.544 120.400 -0.112 0.000 2.316 38 K HA 0.425 4.745 4.320 0.001 0.000 0.251 38 K C -2.374 174.205 176.600 -0.036 0.000 0.934 38 K CA -2.042 54.207 56.287 -0.063 0.000 0.802 38 K CB 1.794 34.257 32.500 -0.063 0.000 1.171 38 K HN -0.253 nan 8.250 nan 0.000 0.426 39 P HA 0.176 nan 4.420 nan 0.000 0.278 39 P C -0.041 177.286 177.300 0.045 0.000 1.238 39 P CA -0.216 62.892 63.100 0.012 0.000 0.794 39 P CB 1.099 32.809 31.700 0.017 0.000 0.955 40 G N 2.209 111.047 108.800 0.063 0.000 2.557 40 G HA2 0.294 4.255 3.960 0.001 0.000 0.302 40 G HA3 0.294 4.255 3.960 0.001 0.000 0.302 40 G C -0.404 174.587 174.900 0.152 0.000 1.311 40 G CA -0.668 44.501 45.100 0.115 0.000 1.030 40 G HN 0.309 nan 8.290 nan 0.000 0.509 41 K N 1.069 121.588 120.400 0.198 0.000 2.366 41 K HA -0.042 4.279 4.320 0.001 0.000 0.279 41 K C 1.062 177.788 176.600 0.210 0.000 1.098 41 K CA 0.117 56.582 56.287 0.296 0.000 1.087 41 K CB 0.413 33.065 32.500 0.253 0.000 0.901 41 K HN 0.696 nan 8.250 nan 0.000 0.463 42 N N 1.230 120.022 118.700 0.152 0.000 2.459 42 N HA -0.120 4.620 4.740 0.001 0.000 0.181 42 N C 0.554 175.966 175.510 -0.163 0.000 1.046 42 N CA 0.789 53.782 53.050 -0.095 0.000 0.904 42 N CB -0.198 38.132 38.487 -0.262 0.000 0.964 42 N HN 0.342 nan 8.380 nan 0.000 0.444 43 F N 0.004 119.942 119.950 -0.020 0.000 2.802 43 F HA 0.257 4.785 4.527 0.001 0.000 0.302 43 F C 1.943 177.693 175.800 -0.082 0.000 1.211 43 F CA -0.104 57.872 58.000 -0.039 0.000 1.431 43 F CB 0.014 38.991 39.000 -0.038 0.000 1.114 43 F HN -0.007 nan 8.300 nan 0.000 0.567 44 R N -0.228 120.292 120.500 0.035 0.000 2.075 44 R HA 0.076 4.417 4.340 0.001 0.000 0.220 44 R C 2.154 178.412 176.300 -0.070 0.000 1.118 44 R CA 0.574 56.634 56.100 -0.065 0.000 0.986 44 R CB -1.044 29.183 30.300 -0.122 0.000 0.884 44 R HN 0.311 nan 8.270 nan 0.000 0.439 45 L N 2.202 123.390 121.223 -0.058 0.000 2.265 45 L HA -0.137 4.203 4.340 0.001 0.000 0.215 45 L C 2.007 178.852 176.870 -0.042 0.000 1.117 45 L CA 1.169 55.977 54.840 -0.053 0.000 0.782 45 L CB -0.511 41.518 42.059 -0.050 0.000 0.914 45 L HN 0.159 nan 8.230 nan 0.000 0.441 46 N N -0.006 118.673 118.700 -0.035 0.000 2.069 46 N HA -0.245 4.495 4.740 0.001 0.000 0.191 46 N C 1.908 177.426 175.510 0.013 0.000 1.031 46 N CA 2.046 55.094 53.050 -0.003 0.000 0.852 46 N CB -0.295 38.222 38.487 0.050 0.000 1.018 46 N HN 0.397 nan 8.380 nan 0.000 0.423 47 L N 0.363 121.589 121.223 0.004 0.000 2.046 47 L HA 0.043 4.384 4.340 0.001 0.000 0.208 47 L C 2.155 179.021 176.870 -0.006 0.000 1.077 47 L CA 1.402 56.244 54.840 0.004 0.000 0.747 47 L CB -0.419 41.618 42.059 -0.035 0.000 0.896 47 L HN 0.197 nan 8.230 nan 0.000 0.432 48 I N -1.126 119.423 120.570 -0.034 0.000 2.315 48 I HA -0.233 3.937 4.170 0.001 0.000 0.248 48 I C 2.331 178.436 176.117 -0.020 0.000 1.117 48 I CA 1.011 62.291 61.300 -0.033 0.000 1.404 48 I CB -0.327 37.644 38.000 -0.049 0.000 1.071 48 I HN 0.148 nan 8.210 nan 0.000 0.419 49 V N 0.446 120.349 119.914 -0.019 0.000 2.427 49 V HA -0.225 3.896 4.120 0.001 0.000 0.248 49 V C 2.506 178.591 176.094 -0.015 0.000 1.051 49 V CA 1.438 63.728 62.300 -0.017 0.000 1.048 49 V CB -0.540 31.272 31.823 -0.018 0.000 0.666 49 V HN 0.418 nan 8.190 nan 0.000 0.456 50 Q N -0.150 119.646 119.800 -0.006 0.000 1.993 50 Q HA -0.116 4.225 4.340 0.001 0.000 0.202 50 Q C 2.222 178.209 176.000 -0.021 0.000 0.984 50 Q CA 1.805 57.602 55.803 -0.011 0.000 0.837 50 Q CB -0.631 28.116 28.738 0.016 0.000 0.902 50 Q HN 0.561 nan 8.270 nan 0.000 0.423 51 I N 1.504 122.074 120.570 0.000 0.000 2.315 51 I HA -0.294 3.877 4.170 0.001 0.000 0.251 51 I C 1.910 178.013 176.117 -0.024 0.000 1.125 51 I CA 1.104 62.402 61.300 -0.003 0.000 1.392 51 I CB -0.329 37.685 38.000 0.023 0.000 1.065 51 I HN 0.195 nan 8.210 nan 0.000 0.424 52 N N 0.806 119.493 118.700 -0.022 0.000 2.453 52 N HA -0.109 4.632 4.740 0.001 0.000 0.183 52 N C 1.788 177.279 175.510 -0.031 0.000 1.041 52 N CA 0.816 53.852 53.050 -0.024 0.000 0.900 52 N CB -0.002 38.474 38.487 -0.020 0.000 0.961 52 N HN 0.209 nan 8.380 nan 0.000 0.443 53 R N -0.831 119.644 120.500 -0.042 0.000 2.127 53 R HA -0.051 4.290 4.340 0.001 0.000 0.238 53 R C 1.620 177.889 176.300 -0.052 0.000 1.134 53 R CA 1.163 57.232 56.100 -0.051 0.000 0.975 53 R CB -0.079 30.177 30.300 -0.074 0.000 0.865 53 R HN 0.129 nan 8.270 nan 0.000 0.447 54 V N 0.131 120.010 119.914 -0.058 0.000 2.426 54 V HA -0.125 3.995 4.120 0.001 0.000 0.242 54 V C 2.136 178.206 176.094 -0.040 0.000 1.036 54 V CA 1.126 63.392 62.300 -0.057 0.000 1.044 54 V CB -0.140 31.633 31.823 -0.083 0.000 0.688 54 V HN 0.213 nan 8.190 nan 0.000 0.462 55 M N -0.579 119.000 119.600 -0.034 0.000 2.200 55 M HA 0.027 4.508 4.480 0.001 0.000 0.265 55 M C 1.119 177.409 176.300 -0.016 0.000 1.066 55 M CA 0.746 56.032 55.300 -0.023 0.000 1.127 55 M CB -1.349 31.240 32.600 -0.018 0.000 1.379 55 M HN 0.464 nan 8.290 nan 0.000 0.420 56 N N 1.726 120.416 118.700 -0.018 0.000 2.740 56 N HA -0.148 4.593 4.740 0.001 0.000 0.248 56 N C -0.889 174.615 175.510 -0.009 0.000 1.062 56 N CA 0.245 53.287 53.050 -0.014 0.000 0.704 56 N CB -1.000 37.480 38.487 -0.013 0.000 0.968 56 N HN 0.337 nan 8.380 nan 0.000 0.547 57 L N 0.905 122.123 121.223 -0.009 0.000 2.452 57 L HA 0.335 4.676 4.340 0.001 0.000 0.267 57 L C -1.350 175.517 176.870 -0.005 0.000 1.188 57 L CA -1.196 53.641 54.840 -0.005 0.000 0.821 57 L CB -0.050 42.007 42.059 -0.004 0.000 1.102 57 L HN 0.019 nan 8.230 nan 0.000 0.470 58 P HA 0.044 nan 4.420 nan 0.000 0.271 58 P C 0.042 177.340 177.300 -0.003 0.000 1.218 58 P CA -0.365 62.734 63.100 -0.003 0.000 0.780 58 P CB 1.073 32.773 31.700 -0.001 0.000 0.901 59 K N 1.444 121.841 120.400 -0.005 0.000 2.089 59 K HA -0.213 4.108 4.320 0.001 0.000 0.210 59 K C 1.080 177.677 176.600 -0.004 0.000 1.048 59 K CA 2.020 58.303 56.287 -0.005 0.000 0.926 59 K CB -0.156 32.341 32.500 -0.006 0.000 0.714 59 K HN 0.388 nan 8.250 nan 0.000 0.448 60 D N -0.247 120.152 120.400 -0.002 0.000 2.183 60 D HA -0.142 4.498 4.640 0.001 0.000 0.203 60 D C 1.819 178.120 176.300 0.001 0.000 0.969 60 D CA 0.865 54.865 54.000 -0.000 0.000 0.842 60 D CB -0.026 40.775 40.800 0.000 0.000 0.957 60 D HN 0.351 nan 8.370 nan 0.000 0.484 61 Q N -0.197 119.604 119.800 0.002 0.000 2.123 61 Q HA -0.064 4.276 4.340 0.001 0.000 0.199 61 Q C 2.059 178.060 176.000 0.003 0.000 0.966 61 Q CA 0.378 56.184 55.803 0.005 0.000 0.845 61 Q CB 0.001 28.743 28.738 0.006 0.000 0.907 61 Q HN 0.128 nan 8.270 nan 0.000 0.439 62 L N 0.555 121.777 121.223 -0.001 0.000 2.046 62 L HA -0.124 4.216 4.340 0.001 0.000 0.208 62 L C 2.153 179.020 176.870 -0.005 0.000 1.077 62 L CA 2.122 56.959 54.840 -0.005 0.000 0.747 62 L CB -0.769 41.285 42.059 -0.009 0.000 0.896 62 L HN 0.228 nan 8.230 nan 0.000 0.432 63 A N -0.228 122.590 122.820 -0.004 0.000 1.908 63 A HA -0.228 4.093 4.320 0.001 0.000 0.218 63 A C 2.272 179.857 177.584 0.001 0.000 1.181 63 A CA 2.288 54.324 52.037 -0.003 0.000 0.627 63 A CB -0.929 18.071 19.000 -0.001 0.000 0.818 63 A HN 0.525 nan 8.150 nan 0.000 0.445 64 I N -0.553 120.019 120.570 0.004 0.000 2.315 64 I HA -0.196 3.974 4.170 0.001 0.000 0.248 64 I C 2.309 178.432 176.117 0.009 0.000 1.117 64 I CA 0.971 62.276 61.300 0.007 0.000 1.404 64 I CB -0.324 37.682 38.000 0.009 0.000 1.071 64 I HN 0.151 nan 8.210 nan 0.000 0.419 65 V N 0.163 120.081 119.914 0.006 0.000 2.343 65 V HA -0.280 3.840 4.120 0.001 0.000 0.247 65 V C 2.532 178.624 176.094 -0.003 0.000 1.051 65 V CA 2.149 64.452 62.300 0.005 0.000 1.036 65 V CB -0.551 31.270 31.823 -0.003 0.000 0.654 65 V HN 0.376 nan 8.190 nan 0.000 0.451 66 S N -1.008 114.688 115.700 -0.008 0.000 2.382 66 S HA -0.276 4.195 4.470 0.001 0.000 0.228 66 S C 1.989 176.589 174.600 0.001 0.000 1.027 66 S CA 1.741 59.932 58.200 -0.014 0.000 0.991 66 S CB -0.286 62.904 63.200 -0.016 0.000 0.823 66 S HN 0.683 nan 8.310 nan 0.000 0.469 67 Q N 0.548 120.354 119.800 0.011 0.000 2.079 67 Q HA -0.061 4.279 4.340 0.001 0.000 0.200 67 Q C 2.059 178.077 176.000 0.031 0.000 0.974 67 Q CA 1.215 57.032 55.803 0.024 0.000 0.840 67 Q CB -0.189 28.560 28.738 0.018 0.000 0.898 67 Q HN 0.515 nan 8.270 nan 0.000 0.430 68 I N -0.148 120.440 120.570 0.029 0.000 2.179 68 I HA -0.284 3.887 4.170 0.001 0.000 0.242 68 I C 2.201 178.346 176.117 0.047 0.000 1.088 68 I CA 0.979 62.308 61.300 0.049 0.000 1.357 68 I CB -0.191 37.850 38.000 0.068 0.000 1.051 68 I HN 0.107 nan 8.210 nan 0.000 0.409 69 V N 0.386 120.309 119.914 0.015 0.000 2.427 69 V HA -0.255 3.866 4.120 0.001 0.000 0.248 69 V C 2.440 178.548 176.094 0.024 0.000 1.051 69 V CA 1.801 64.090 62.300 -0.019 0.000 1.048 69 V CB -0.631 31.146 31.823 -0.076 0.000 0.666 69 V HN 0.462 nan 8.190 nan 0.000 0.456 70 E N -0.084 120.142 120.200 0.043 0.000 2.077 70 E HA -0.249 4.101 4.350 0.001 0.000 0.193 70 E C 2.207 178.906 176.600 0.166 0.000 0.989 70 E CA 1.380 57.841 56.400 0.102 0.000 0.800 70 E CB -0.072 29.677 29.700 0.082 0.000 0.746 70 E HN 0.411 nan 8.360 nan 0.000 0.452 71 L N 1.066 122.367 121.223 0.131 0.000 2.017 71 L HA -0.151 4.189 4.340 0.001 0.000 0.208 71 L C 2.251 179.209 176.870 0.146 0.000 1.073 71 L CA 1.490 56.412 54.840 0.136 0.000 0.745 71 L CB -0.626 41.449 42.059 0.027 0.000 0.894 71 L HN 0.207 nan 8.230 nan 0.000 0.432 72 L N -1.284 120.002 121.223 0.105 0.000 2.046 72 L HA -0.267 4.073 4.340 0.001 0.000 0.208 72 L C 2.628 179.567 176.870 0.115 0.000 1.077 72 L CA 1.550 56.439 54.840 0.082 0.000 0.747 72 L CB -0.692 41.335 42.059 -0.053 0.000 0.896 72 L HN 0.458 nan 8.230 nan 0.000 0.432 73 H N 0.365 119.445 119.070 0.017 0.000 2.293 73 H HA -0.145 4.412 4.556 0.001 0.000 0.300 73 H C 2.145 177.522 175.328 0.080 0.000 1.082 73 H CA 2.020 58.074 56.048 0.010 0.000 1.308 73 H CB -0.010 29.731 29.762 -0.035 0.000 1.375 73 H HN 0.190 nan 8.280 nan 0.000 0.495 74 N N -0.044 118.657 118.700 0.002 0.000 2.104 74 N HA -0.159 4.581 4.740 0.001 0.000 0.190 74 N C 2.185 177.748 175.510 0.089 0.000 1.024 74 N CA 1.703 54.729 53.050 -0.040 0.000 0.853 74 N CB -0.610 37.929 38.487 0.086 0.000 1.008 74 N HN 0.597 nan 8.380 nan 0.000 0.424 75 S N 0.117 115.985 115.700 0.279 0.000 2.406 75 S HA -0.080 4.391 4.470 0.001 0.000 0.228 75 S C 2.077 176.796 174.600 0.199 0.000 1.020 75 S CA 1.212 59.576 58.200 0.273 0.000 0.965 75 S CB -0.520 62.810 63.200 0.217 0.000 0.798 75 S HN 0.416 nan 8.310 nan 0.000 0.488 76 S N 2.146 117.972 115.700 0.210 0.000 2.423 76 S HA 0.101 4.571 4.470 0.001 0.000 0.231 76 S C 1.838 176.473 174.600 0.059 0.000 1.014 76 S CA 0.667 58.977 58.200 0.185 0.000 0.965 76 S CB -0.836 62.403 63.200 0.066 0.000 0.785 76 S HN 0.542 nan 8.310 nan 0.000 0.495 77 L N 0.522 121.729 121.223 -0.027 0.000 2.156 77 L HA 0.037 4.378 4.340 0.001 0.000 0.208 77 L C 2.532 179.425 176.870 0.038 0.000 1.095 77 L CA 0.841 55.658 54.840 -0.037 0.000 0.770 77 L CB -0.621 41.361 42.059 -0.129 0.000 0.914 77 L HN 0.337 nan 8.230 nan 0.000 0.439 78 L N -0.500 120.764 121.223 0.068 0.000 2.042 78 L HA -0.262 4.078 4.340 0.001 0.000 0.210 78 L C 2.544 179.463 176.870 0.082 0.000 1.076 78 L CA 1.173 56.078 54.840 0.108 0.000 0.749 78 L CB -0.437 41.697 42.059 0.125 0.000 0.893 78 L HN 0.240 nan 8.230 nan 0.000 0.432 79 I N -0.216 120.394 120.570 0.067 0.000 2.286 79 I HA -0.251 3.919 4.170 0.001 0.000 0.245 79 I C 2.218 178.349 176.117 0.023 0.000 1.104 79 I CA 1.431 62.760 61.300 0.048 0.000 1.397 79 I CB -0.915 37.147 38.000 0.103 0.000 1.072 79 I HN 0.302 nan 8.210 nan 0.000 0.417 80 D N 1.261 121.682 120.400 0.035 0.000 2.123 80 D HA -0.215 4.426 4.640 0.001 0.000 0.196 80 D C 1.672 177.983 176.300 0.019 0.000 0.992 80 D CA 1.401 55.416 54.000 0.024 0.000 0.833 80 D CB 0.048 40.867 40.800 0.032 0.000 0.954 80 D HN 0.192 nan 8.370 nan 0.000 0.455 81 D N -0.518 119.905 120.400 0.039 0.000 2.178 81 D HA -0.065 4.576 4.640 0.001 0.000 0.202 81 D C 2.223 178.469 176.300 -0.089 0.000 0.974 81 D CA 0.360 54.402 54.000 0.069 0.000 0.841 81 D CB -0.084 40.825 40.800 0.181 0.000 0.953 81 D HN 0.373 nan 8.370 nan 0.000 0.478 82 I N 1.004 121.429 120.570 -0.242 0.000 2.202 82 I HA -0.208 3.962 4.170 0.001 0.000 0.242 82 I C 2.142 178.125 176.117 -0.223 0.000 1.091 82 I CA 1.052 62.051 61.300 -0.502 0.000 1.368 82 I CB -0.131 37.688 38.000 -0.301 0.000 1.058 82 I HN -0.079 nan 8.210 nan 0.000 0.410 83 E N 0.471 120.611 120.200 -0.100 0.000 2.204 83 E HA -0.223 4.127 4.350 0.001 0.000 0.195 83 E C 0.917 177.500 176.600 -0.028 0.000 0.990 83 E CA 1.098 57.472 56.400 -0.043 0.000 0.821 83 E CB 0.009 29.704 29.700 -0.007 0.000 0.750 83 E HN 0.445 nan 8.360 nan 0.000 0.477 84 D N -0.298 120.091 120.400 -0.019 0.000 2.369 84 D HA -0.008 4.632 4.640 0.001 0.000 0.211 84 D C -0.115 176.195 176.300 0.017 0.000 1.077 84 D CA 0.010 54.016 54.000 0.009 0.000 0.842 84 D CB -0.171 40.649 40.800 0.033 0.000 0.947 84 D HN 0.107 nan 8.370 nan 0.000 0.509 85 N N 0.435 119.132 118.700 -0.004 0.000 2.707 85 N HA -0.250 4.490 4.740 0.001 0.000 0.253 85 N C -0.449 175.147 175.510 0.143 0.000 0.998 85 N CA 0.012 53.096 53.050 0.056 0.000 0.751 85 N CB -0.440 38.077 38.487 0.050 0.000 0.920 85 N HN 0.142 nan 8.380 nan 0.000 0.539 86 A N 1.079 124.005 122.820 0.176 0.000 2.401 86 A HA 0.339 4.659 4.320 0.001 0.000 0.259 86 A C -0.840 176.837 177.584 0.155 0.000 1.103 86 A CA -0.951 51.176 52.037 0.150 0.000 0.789 86 A CB 0.566 19.639 19.000 0.121 0.000 1.035 86 A HN 0.376 nan 8.150 nan 0.000 0.491 87 P HA 0.128 nan 4.420 nan 0.000 0.230 87 P C -0.157 177.152 177.300 0.016 0.000 1.168 87 P CA 0.720 63.831 63.100 0.018 0.000 0.793 87 P CB 0.236 31.947 31.700 0.017 0.000 0.851 88 L N -0.763 120.488 121.223 0.047 0.000 2.409 88 L HA 0.648 4.988 4.340 0.001 0.000 0.262 88 L C -0.345 176.566 176.870 0.067 0.000 0.992 88 L CA -1.056 53.815 54.840 0.052 0.000 0.817 88 L CB 2.669 44.756 42.059 0.047 0.000 1.350 88 L HN -0.287 nan 8.230 nan 0.000 0.411 89 R N 1.786 122.327 120.500 0.069 0.000 2.508 89 R HA 0.456 4.797 4.340 0.001 0.000 0.283 89 R C -0.760 175.570 176.300 0.049 0.000 1.120 89 R CA -0.739 55.401 56.100 0.067 0.000 0.958 89 R CB 0.941 31.288 30.300 0.079 0.000 1.215 89 R HN 0.547 nan 8.270 nan 0.000 0.427 90 R N 3.296 123.826 120.500 0.049 0.000 3.525 90 R HA -0.212 4.129 4.340 0.001 0.000 0.276 90 R C 0.604 176.923 176.300 0.030 0.000 1.116 90 R CA 1.092 57.215 56.100 0.039 0.000 0.745 90 R CB -1.819 28.491 30.300 0.016 0.000 1.185 90 R HN 1.282 nan 8.270 nan 0.000 0.454 91 G N -0.492 108.332 108.800 0.039 0.000 2.184 91 G HA2 -0.394 3.567 3.960 0.001 0.000 0.264 91 G HA3 -0.394 3.567 3.960 0.001 0.000 0.264 91 G C 0.026 174.945 174.900 0.033 0.000 0.975 91 G CA 1.033 46.154 45.100 0.035 0.000 0.642 91 G HN 0.678 nan 8.290 nan 0.000 0.536 92 Q N -0.648 119.176 119.800 0.040 0.000 2.496 92 Q HA 0.730 5.071 4.340 0.001 0.000 0.286 92 Q C -0.279 175.778 176.000 0.096 0.000 1.103 92 Q CA -0.585 55.255 55.803 0.063 0.000 0.813 92 Q CB 0.950 29.719 28.738 0.051 0.000 1.444 92 Q HN 0.087 nan 8.270 nan 0.000 0.443 93 T N 2.478 117.091 114.554 0.099 0.000 2.946 93 T HA 0.085 4.435 4.350 0.001 0.000 0.311 93 T C 0.062 174.812 174.700 0.084 0.000 1.063 93 T CA 0.439 62.561 62.100 0.037 0.000 1.139 93 T CB 0.156 68.994 68.868 -0.050 0.000 0.994 93 T HN 0.680 nan 8.240 nan 0.000 0.547 94 T N 1.489 116.033 114.554 -0.017 0.000 2.926 94 T HA 0.111 4.462 4.350 0.001 0.000 0.307 94 T C 1.600 176.253 174.700 -0.078 0.000 1.059 94 T CA -0.768 61.336 62.100 0.007 0.000 1.122 94 T CB 0.685 69.538 68.868 -0.024 0.000 0.972 94 T HN 0.417 nan 8.240 nan 0.000 0.545 95 S N 1.540 117.307 115.700 0.111 0.000 2.370 95 S HA -0.201 4.269 4.470 0.001 0.000 0.226 95 S C 1.814 176.478 174.600 0.106 0.000 1.033 95 S CA 1.873 60.161 58.200 0.148 0.000 1.011 95 S CB -0.768 62.636 63.200 0.339 0.000 0.852 95 S HN 1.072 nan 8.310 nan 0.000 0.457 96 H N 0.736 119.861 119.070 0.092 0.000 2.456 96 H HA 0.125 4.682 4.556 0.001 0.000 0.296 96 H C 1.636 176.964 175.328 0.001 0.000 1.079 96 H CA 1.099 57.187 56.048 0.067 0.000 1.322 96 H CB -0.496 29.301 29.762 0.058 0.000 1.388 96 H HN 0.305 nan 8.280 nan 0.000 0.538 97 L N -0.235 120.669 121.223 -0.531 0.000 2.478 97 L HA 0.056 4.396 4.340 0.001 0.000 0.223 97 L C 1.735 178.433 176.870 -0.287 0.000 1.140 97 L CA 0.510 55.139 54.840 -0.351 0.000 0.842 97 L CB -0.068 41.766 42.059 -0.375 0.000 0.953 97 L HN 0.368 nan 8.230 nan 0.000 0.452 98 I N -1.770 118.571 120.570 -0.382 0.000 2.685 98 I HA -0.088 4.082 4.170 0.001 0.000 0.251 98 I C 1.511 177.233 176.117 -0.658 0.000 1.102 98 I CA 0.946 61.873 61.300 -0.623 0.000 1.442 98 I CB 0.106 37.470 38.000 -1.060 0.000 1.194 98 I HN 0.010 nan 8.210 nan 0.000 0.448 99 F N 0.945 120.847 119.950 -0.080 0.000 2.749 99 F HA 0.435 4.962 4.527 0.001 0.000 0.300 99 F C 1.140 176.942 175.800 0.003 0.000 1.103 99 F CA 0.214 58.196 58.000 -0.029 0.000 1.342 99 F CB 0.144 39.136 39.000 -0.012 0.000 1.098 99 F HN 0.079 nan 8.300 nan 0.000 0.586 100 G N 0.261 109.130 108.800 0.115 0.000 2.692 100 G HA2 -0.161 3.800 3.960 0.001 0.000 0.686 100 G HA3 -0.161 3.800 3.960 0.001 0.000 0.686 100 G C 0.360 175.356 174.900 0.161 0.000 1.243 100 G CA -0.626 44.541 45.100 0.112 0.000 0.782 100 G HN -0.103 nan 8.290 nan 0.000 0.625 101 V N 2.383 122.385 119.914 0.147 0.000 2.282 101 V HA -0.156 3.964 4.120 0.001 0.000 0.249 101 V C 0.719 176.865 176.094 0.086 0.000 1.057 101 V CA 3.017 65.388 62.300 0.118 0.000 1.032 101 V CB -1.183 30.681 31.823 0.069 0.000 0.645 101 V HN 0.685 nan 8.190 nan 0.000 0.447 102 P HA -0.124 nan 4.420 nan 0.000 0.214 102 P C 2.074 179.411 177.300 0.061 0.000 1.163 102 P CA 1.866 65.001 63.100 0.058 0.000 0.883 102 P CB -0.094 31.636 31.700 0.051 0.000 0.788 103 S N -1.385 114.363 115.700 0.081 0.000 2.368 103 S HA -0.116 4.354 4.470 0.001 0.000 0.224 103 S C 1.895 176.540 174.600 0.075 0.000 1.029 103 S CA 1.763 60.007 58.200 0.074 0.000 0.988 103 S CB -1.271 61.991 63.200 0.103 0.000 0.838 103 S HN 0.261 nan 8.310 nan 0.000 0.462 104 T N 2.339 116.961 114.554 0.114 0.000 2.821 104 T HA 0.048 4.399 4.350 0.001 0.000 0.267 104 T C 1.708 176.449 174.700 0.069 0.000 1.046 104 T CA 0.965 63.136 62.100 0.119 0.000 1.139 104 T CB -0.310 68.671 68.868 0.189 0.000 0.871 104 T HN 0.309 nan 8.240 nan 0.000 0.454 105 I N 1.483 122.084 120.570 0.052 0.000 2.142 105 I HA -0.190 3.981 4.170 0.001 0.000 0.240 105 I C 2.581 178.699 176.117 0.003 0.000 1.078 105 I CA 1.295 62.608 61.300 0.021 0.000 1.343 105 I CB -0.367 37.649 38.000 0.026 0.000 1.046 105 I HN 0.227 nan 8.210 nan 0.000 0.405 106 N N 0.254 118.965 118.700 0.018 0.000 2.120 106 N HA -0.168 4.572 4.740 0.001 0.000 0.188 106 N C 1.714 177.238 175.510 0.024 0.000 1.024 106 N CA 1.989 55.046 53.050 0.013 0.000 0.852 106 N CB -0.035 38.453 38.487 0.001 0.000 1.003 106 N HN 0.166 nan 8.380 nan 0.000 0.424 107 T N -0.270 114.304 114.554 0.033 0.000 2.737 107 T HA -0.027 4.323 4.350 0.001 0.000 0.265 107 T C 1.848 176.584 174.700 0.060 0.000 1.038 107 T CA 1.240 63.388 62.100 0.080 0.000 1.144 107 T CB -0.635 68.280 68.868 0.078 0.000 0.866 107 T HN 0.426 nan 8.240 nan 0.000 0.434 108 A N 2.215 125.025 122.820 -0.018 0.000 1.865 108 A HA -0.208 4.113 4.320 0.001 0.000 0.217 108 A C 2.143 179.413 177.584 -0.524 0.000 1.191 108 A CA 2.057 53.991 52.037 -0.173 0.000 0.623 108 A CB -1.013 17.897 19.000 -0.150 0.000 0.826 108 A HN 0.630 nan 8.150 nan 0.000 0.444 109 N N -2.025 116.420 118.700 -0.424 0.000 2.166 109 N HA -0.210 4.530 4.740 0.001 0.000 0.186 109 N C 1.756 177.234 175.510 -0.054 0.000 1.019 109 N CA 1.470 54.263 53.050 -0.427 0.000 0.856 109 N CB -0.299 38.157 38.487 -0.051 0.000 0.993 109 N HN 0.632 nan 8.380 nan 0.000 0.426 110 Y N 1.774 122.030 120.300 -0.073 0.000 2.165 110 Y HA -0.158 4.393 4.550 0.001 0.000 0.286 110 Y C 2.168 178.059 175.900 -0.015 0.000 1.155 110 Y CA 1.422 59.533 58.100 0.018 0.000 1.164 110 Y CB -0.185 38.247 38.460 -0.046 0.000 0.978 110 Y HN 0.019 nan 8.280 nan 0.000 0.513 111 M N -0.938 118.538 119.600 -0.208 0.000 2.296 111 M HA -0.234 4.246 4.480 0.001 0.000 0.265 111 M C 2.053 178.273 176.300 -0.134 0.000 1.064 111 M CA 1.259 56.366 55.300 -0.321 0.000 1.109 111 M CB -1.638 30.765 32.600 -0.329 0.000 1.396 111 M HN 0.470 nan 8.290 nan 0.000 0.430 112 Y N -0.813 119.359 120.300 -0.213 0.000 2.128 112 Y HA -0.263 4.287 4.550 0.001 0.000 0.284 112 Y C 2.278 177.928 175.900 -0.416 0.000 1.154 112 Y CA 0.831 58.747 58.100 -0.307 0.000 1.149 112 Y CB -0.522 37.648 38.460 -0.484 0.000 0.976 112 Y HN 0.066 nan 8.280 nan 0.000 0.505 113 F N -0.406 119.607 119.950 0.106 0.000 2.325 113 F HA -0.137 4.391 4.527 0.001 0.000 0.299 113 F C 2.242 177.959 175.800 -0.139 0.000 1.090 113 F CA 0.566 58.558 58.000 -0.012 0.000 1.392 113 F CB -0.187 38.799 39.000 -0.022 0.000 1.053 113 F HN -0.099 nan 8.300 nan 0.000 0.521 114 R N 0.492 120.890 120.500 -0.170 0.000 2.075 114 R HA -0.026 4.314 4.340 0.001 0.000 0.232 114 R C 2.411 178.633 176.300 -0.131 0.000 1.126 114 R CA 1.153 57.109 56.100 -0.240 0.000 0.963 114 R CB -1.298 28.746 30.300 -0.427 0.000 0.858 114 R HN 0.306 nan 8.270 nan 0.000 0.435 115 A N 1.496 124.267 122.820 -0.082 0.000 1.865 115 A HA -0.178 4.142 4.320 0.001 0.000 0.217 115 A C 2.274 179.823 177.584 -0.057 0.000 1.191 115 A CA 1.677 53.717 52.037 0.004 0.000 0.623 115 A CB -0.567 18.509 19.000 0.126 0.000 0.826 115 A HN 0.292 nan 8.150 nan 0.000 0.444 116 M N -0.858 118.646 119.600 -0.161 0.000 2.144 116 M HA -0.279 4.202 4.480 0.001 0.000 0.260 116 M C 2.367 178.487 176.300 -0.300 0.000 1.067 116 M CA 2.368 57.323 55.300 -0.574 0.000 1.095 116 M CB -0.243 32.063 32.600 -0.491 0.000 1.365 116 M HN 0.649 nan 8.290 nan 0.000 0.406 117 Q N 0.256 119.975 119.800 -0.135 0.000 2.170 117 Q HA -0.163 4.177 4.340 0.001 0.000 0.203 117 Q C 1.907 177.875 176.000 -0.053 0.000 0.976 117 Q CA 1.314 57.075 55.803 -0.070 0.000 0.858 117 Q CB -0.144 28.562 28.738 -0.053 0.000 0.907 117 Q HN 0.621 nan 8.270 nan 0.000 0.433 118 L N -0.345 120.842 121.223 -0.061 0.000 2.131 118 L HA -0.180 4.160 4.340 0.001 0.000 0.210 118 L C 2.275 179.138 176.870 -0.012 0.000 1.092 118 L CA 0.507 55.329 54.840 -0.030 0.000 0.759 118 L CB -0.355 41.690 42.059 -0.022 0.000 0.903 118 L HN 0.149 nan 8.230 nan 0.000 0.435 119 V N 0.071 119.960 119.914 -0.041 0.000 2.324 119 V HA -0.330 3.791 4.120 0.001 0.000 0.250 119 V C 2.586 178.761 176.094 0.135 0.000 1.060 119 V CA 2.204 64.500 62.300 -0.007 0.000 1.042 119 V CB -0.736 30.995 31.823 -0.152 0.000 0.650 119 V HN 0.677 nan 8.190 nan 0.000 0.450 120 S N -0.734 115.076 115.700 0.183 0.000 2.507 120 S HA -0.195 4.276 4.470 0.001 0.000 0.235 120 S C 1.691 176.309 174.600 0.030 0.000 0.988 120 S CA 0.988 59.274 58.200 0.143 0.000 0.944 120 S CB -0.406 62.772 63.200 -0.036 0.000 0.762 120 S HN 0.719 nan 8.310 nan 0.000 0.526 121 Q N 0.287 120.103 119.800 0.027 0.000 2.472 121 Q HA 0.246 4.586 4.340 0.001 0.000 0.208 121 Q C 1.652 177.665 176.000 0.021 0.000 0.958 121 Q CA 0.434 56.243 55.803 0.009 0.000 0.932 121 Q CB -0.297 28.444 28.738 0.004 0.000 1.007 121 Q HN 0.600 nan 8.270 nan 0.000 0.508 122 L N -0.855 120.396 121.223 0.047 0.000 2.179 122 L HA 0.037 4.377 4.340 0.001 0.000 0.208 122 L C 1.176 178.075 176.870 0.049 0.000 1.096 122 L CA 0.680 55.548 54.840 0.047 0.000 0.779 122 L CB 0.371 42.463 42.059 0.055 0.000 0.922 122 L HN 0.002 nan 8.230 nan 0.000 0.443 123 T N -2.515 112.077 114.554 0.064 0.000 2.802 123 T HA 0.275 4.626 4.350 0.001 0.000 0.311 123 T C 0.368 175.074 174.700 0.010 0.000 1.405 123 T CA 0.040 62.170 62.100 0.050 0.000 1.016 123 T CB 1.596 70.516 68.868 0.087 0.000 1.352 123 T HN 0.086 nan 8.240 nan 0.000 0.498 124 T N -0.521 114.030 114.554 -0.005 0.000 2.985 124 T HA 0.332 4.683 4.350 0.001 0.000 0.254 124 T C 0.215 174.899 174.700 -0.025 0.000 1.021 124 T CA -0.324 61.750 62.100 -0.042 0.000 0.957 124 T CB 0.160 69.008 68.868 -0.034 0.000 1.047 124 T HN 0.307 nan 8.240 nan 0.000 0.511 125 K N 3.128 123.538 120.400 0.017 0.000 2.278 125 K HA 0.234 4.555 4.320 0.001 0.000 0.289 125 K C 0.954 177.600 176.600 0.076 0.000 1.080 125 K CA -0.179 56.129 56.287 0.036 0.000 0.934 125 K CB 0.761 33.286 32.500 0.042 0.000 1.093 125 K HN 0.259 nan 8.250 nan 0.000 0.459 126 E N 2.438 122.672 120.200 0.057 0.000 2.149 126 E HA -0.237 4.114 4.350 0.001 0.000 0.215 126 E C -0.943 175.764 176.600 0.178 0.000 1.055 126 E CA 1.921 58.386 56.400 0.107 0.000 0.870 126 E CB -1.285 28.452 29.700 0.061 0.000 0.764 126 E HN 0.436 nan 8.360 nan 0.000 0.463 127 P HA -0.136 nan 4.420 nan 0.000 0.213 127 P C 1.845 179.228 177.300 0.138 0.000 1.170 127 P CA 0.817 63.974 63.100 0.094 0.000 0.898 127 P CB -0.179 31.546 31.700 0.042 0.000 0.787 128 L N -1.554 119.739 121.223 0.117 0.000 2.083 128 L HA -0.174 4.167 4.340 0.001 0.000 0.209 128 L C 2.351 179.302 176.870 0.135 0.000 1.083 128 L CA 1.741 56.645 54.840 0.106 0.000 0.752 128 L CB -1.654 40.455 42.059 0.084 0.000 0.899 128 L HN -0.078 nan 8.230 nan 0.000 0.433 129 Y N -0.482 119.847 120.300 0.049 0.000 2.145 129 Y HA -0.291 4.260 4.550 0.001 0.000 0.286 129 Y C 2.885 178.804 175.900 0.032 0.000 1.145 129 Y CA 2.249 60.365 58.100 0.027 0.000 1.148 129 Y CB -0.702 37.769 38.460 0.018 0.000 0.981 129 Y HN 0.473 nan 8.280 nan 0.000 0.507 130 H N 0.381 119.463 119.070 0.019 0.000 2.353 130 H HA -0.171 4.386 4.556 0.001 0.000 0.298 130 H C 1.490 176.749 175.328 -0.113 0.000 1.103 130 H CA 2.073 58.081 56.048 -0.068 0.000 1.293 130 H CB -0.219 29.562 29.762 0.031 0.000 1.372 130 H HN 0.387 nan 8.280 nan 0.000 0.501 131 N N 0.674 119.433 118.700 0.098 0.000 2.244 131 N HA -0.081 4.659 4.740 0.001 0.000 0.183 131 N C 2.431 177.900 175.510 -0.068 0.000 1.016 131 N CA 0.648 53.724 53.050 0.044 0.000 0.866 131 N CB -0.317 38.218 38.487 0.079 0.000 0.980 131 N HN 0.382 nan 8.380 nan 0.000 0.430 132 L N 0.488 121.641 121.223 -0.117 0.000 2.027 132 L HA -0.083 4.258 4.340 0.001 0.000 0.206 132 L C 2.035 178.800 176.870 -0.175 0.000 1.074 132 L CA 0.704 55.473 54.840 -0.119 0.000 0.745 132 L CB -0.344 41.646 42.059 -0.115 0.000 0.898 132 L HN 0.080 nan 8.230 nan 0.000 0.433 133 I N -0.078 120.264 120.570 -0.381 0.000 2.179 133 I HA -0.262 3.909 4.170 0.001 0.000 0.242 133 I C 2.571 178.576 176.117 -0.185 0.000 1.088 133 I CA 1.748 62.823 61.300 -0.376 0.000 1.357 133 I CB -1.391 36.248 38.000 -0.601 0.000 1.051 133 I HN 0.281 nan 8.210 nan 0.000 0.409 134 T N 1.454 115.869 114.554 -0.232 0.000 2.720 134 T HA -0.141 4.210 4.350 0.001 0.000 0.268 134 T C 2.065 176.742 174.700 -0.038 0.000 1.037 134 T CA 1.318 63.339 62.100 -0.132 0.000 1.144 134 T CB -0.257 68.540 68.868 -0.118 0.000 0.864 134 T HN 0.221 nan 8.240 nan 0.000 0.444 135 I N 0.081 120.638 120.570 -0.023 0.000 2.179 135 I HA -0.121 4.049 4.170 0.001 0.000 0.242 135 I C 2.059 178.189 176.117 0.022 0.000 1.088 135 I CA 1.284 62.584 61.300 -0.000 0.000 1.357 135 I CB -0.350 37.651 38.000 0.002 0.000 1.051 135 I HN 0.167 nan 8.210 nan 0.000 0.409 136 F N 1.763 121.645 119.950 -0.115 0.000 2.069 136 F HA -0.316 4.211 4.527 0.001 0.000 0.298 136 F C 2.453 178.188 175.800 -0.107 0.000 1.113 136 F CA 1.947 59.878 58.000 -0.116 0.000 1.214 136 F CB -0.332 38.587 39.000 -0.135 0.000 0.978 136 F HN 0.064 nan 8.300 nan 0.000 0.474 137 N N 0.710 119.524 118.700 0.189 0.000 2.120 137 N HA -0.198 4.543 4.740 0.001 0.000 0.188 137 N C 1.772 177.270 175.510 -0.019 0.000 1.024 137 N CA 1.841 54.943 53.050 0.086 0.000 0.852 137 N CB -0.317 38.203 38.487 0.056 0.000 1.003 137 N HN 0.499 nan 8.380 nan 0.000 0.424 138 E N 0.059 120.243 120.200 -0.025 0.000 2.038 138 E HA -0.162 4.188 4.350 0.001 0.000 0.195 138 E C 1.594 178.156 176.600 -0.063 0.000 1.000 138 E CA 0.978 57.356 56.400 -0.036 0.000 0.803 138 E CB -0.003 29.682 29.700 -0.025 0.000 0.750 138 E HN 0.360 nan 8.360 nan 0.000 0.448 139 E N 0.409 120.548 120.200 -0.101 0.000 2.152 139 E HA -0.106 4.244 4.350 0.001 0.000 0.192 139 E C 2.115 178.618 176.600 -0.162 0.000 0.983 139 E CA 0.371 56.694 56.400 -0.128 0.000 0.818 139 E CB -0.054 29.557 29.700 -0.149 0.000 0.758 139 E HN 0.201 nan 8.360 nan 0.000 0.467 140 L N 0.625 121.714 121.223 -0.223 0.000 2.093 140 L HA -0.080 4.260 4.340 0.001 0.000 0.208 140 L C 2.356 179.236 176.870 0.016 0.000 1.085 140 L CA 1.107 55.835 54.840 -0.187 0.000 0.755 140 L CB -0.830 41.044 42.059 -0.308 0.000 0.904 140 L HN 0.137 nan 8.230 nan 0.000 0.435 141 I N -0.036 120.515 120.570 -0.033 0.000 2.179 141 I HA -0.325 3.845 4.170 0.001 0.000 0.242 141 I C 2.186 178.307 176.117 0.007 0.000 1.088 141 I CA 0.995 62.291 61.300 -0.006 0.000 1.357 141 I CB -0.217 37.769 38.000 -0.024 0.000 1.051 141 I HN 0.341 nan 8.210 nan 0.000 0.409 142 N N 0.916 119.600 118.700 -0.028 0.000 2.084 142 N HA -0.158 4.582 4.740 0.001 0.000 0.190 142 N C 1.944 177.421 175.510 -0.054 0.000 1.030 142 N CA 1.297 54.324 53.050 -0.038 0.000 0.849 142 N CB -0.579 37.881 38.487 -0.045 0.000 1.012 142 N HN 0.284 nan 8.380 nan 0.000 0.423 143 L N 0.636 121.809 121.223 -0.084 0.000 2.013 143 L HA -0.218 4.122 4.340 0.001 0.000 0.212 143 L C 2.321 179.073 176.870 -0.196 0.000 1.073 143 L CA 1.349 56.093 54.840 -0.161 0.000 0.753 143 L CB -0.509 41.397 42.059 -0.254 0.000 0.890 143 L HN 0.378 nan 8.230 nan 0.000 0.432 144 H N -0.603 118.402 119.070 -0.108 0.000 2.428 144 H HA -0.052 4.504 4.556 0.001 0.000 0.296 144 H C 2.467 177.747 175.328 -0.079 0.000 1.062 144 H CA 1.032 57.032 56.048 -0.080 0.000 1.350 144 H CB 0.097 29.819 29.762 -0.066 0.000 1.403 144 H HN 0.335 nan 8.280 nan 0.000 0.533 145 R N 0.101 120.612 120.500 0.018 0.000 2.073 145 R HA -0.093 4.247 4.340 0.001 0.000 0.234 145 R C 2.702 178.942 176.300 -0.100 0.000 1.134 145 R CA 1.113 57.189 56.100 -0.040 0.000 0.952 145 R CB -0.452 29.824 30.300 -0.041 0.000 0.850 145 R HN 0.262 nan 8.270 nan 0.000 0.433 146 G N 0.490 109.226 108.800 -0.108 0.000 2.418 146 G HA2 -0.330 3.631 3.960 0.001 0.000 0.217 146 G HA3 -0.330 3.631 3.960 0.001 0.000 0.217 146 G C 1.392 176.182 174.900 -0.182 0.000 1.158 146 G CA 0.674 45.682 45.100 -0.153 0.000 0.771 146 G HN 0.253 nan 8.290 nan 0.000 0.545 147 Q N 0.746 120.461 119.800 -0.141 0.000 2.119 147 Q HA 0.084 4.425 4.340 0.001 0.000 0.201 147 Q C 2.510 178.447 176.000 -0.106 0.000 0.972 147 Q CA 1.987 57.719 55.803 -0.119 0.000 0.847 147 Q CB -0.919 27.744 28.738 -0.125 0.000 0.903 147 Q HN 0.297 nan 8.270 nan 0.000 0.433 148 G N 0.651 109.396 108.800 -0.091 0.000 2.440 148 G HA2 -0.234 3.726 3.960 0.001 0.000 0.218 148 G HA3 -0.234 3.726 3.960 0.001 0.000 0.218 148 G C 1.383 176.195 174.900 -0.147 0.000 1.154 148 G CA 0.907 45.970 45.100 -0.062 0.000 0.767 148 G HN 0.381 nan 8.290 nan 0.000 0.552 149 L N 0.040 121.067 121.223 -0.327 0.000 2.017 149 L HA -0.089 4.251 4.340 0.001 0.000 0.208 149 L C 2.617 178.959 176.870 -0.880 0.000 1.073 149 L CA 1.599 56.007 54.840 -0.721 0.000 0.745 149 L CB -0.403 41.099 42.059 -0.929 0.000 0.894 149 L HN 0.186 nan 8.230 nan 0.000 0.432 150 D N 0.235 120.316 120.400 -0.533 0.000 2.104 150 D HA -0.195 4.445 4.640 0.001 0.000 0.194 150 D C 2.169 178.462 176.300 -0.011 0.000 0.994 150 D CA 1.294 55.169 54.000 -0.208 0.000 0.830 150 D CB 0.012 40.767 40.800 -0.076 0.000 0.959 150 D HN 0.234 nan 8.370 nan 0.000 0.452 151 I N -0.619 119.943 120.570 -0.013 0.000 2.202 151 I HA -0.262 3.909 4.170 0.001 0.000 0.242 151 I C 2.042 178.242 176.117 0.139 0.000 1.091 151 I CA 0.826 62.163 61.300 0.061 0.000 1.368 151 I CB -0.345 37.691 38.000 0.060 0.000 1.058 151 I HN 0.109 nan 8.210 nan 0.000 0.410 152 Y N 1.103 121.430 120.300 0.045 0.000 2.097 152 Y HA -0.305 4.245 4.550 0.001 0.000 0.282 152 Y C 2.375 178.498 175.900 0.373 0.000 1.152 152 Y CA 1.864 60.090 58.100 0.209 0.000 1.136 152 Y CB -0.273 38.180 38.460 -0.011 0.000 0.975 152 Y HN 0.109 nan 8.280 nan 0.000 0.498 153 W N 0.749 122.262 121.300 0.356 0.000 2.321 153 W HA -0.227 4.433 4.660 0.000 0.000 0.306 153 W C 2.726 179.310 176.519 0.108 0.000 1.217 153 W CA 1.779 59.267 57.345 0.239 0.000 1.257 153 W CB -1.318 28.255 29.460 0.188 0.000 1.145 153 W HN 0.183 nan 8.180 nan 0.000 0.509 154 R N 0.535 121.221 120.500 0.310 0.000 2.075 154 R HA -0.145 4.195 4.340 0.001 0.000 0.232 154 R C 1.485 177.787 176.300 0.004 0.000 1.126 154 R CA 2.092 58.275 56.100 0.139 0.000 0.963 154 R CB -0.492 29.877 30.300 0.116 0.000 0.858 154 R HN -0.081 nan 8.270 nan 0.000 0.435 155 D N -0.655 119.703 120.400 -0.070 0.000 2.289 155 D HA -0.042 4.599 4.640 0.001 0.000 0.207 155 D C 0.629 176.504 176.300 -0.709 0.000 0.966 155 D CA 0.868 54.654 54.000 -0.357 0.000 0.868 155 D CB 0.161 40.709 40.800 -0.420 0.000 0.943 155 D HN 0.258 nan 8.370 nan 0.000 0.514 156 F N 0.030 119.841 119.950 -0.233 0.000 2.653 156 F HA 0.231 4.758 4.527 0.001 0.000 0.304 156 F C 0.591 176.353 175.800 -0.063 0.000 1.092 156 F CA -0.766 57.101 58.000 -0.223 0.000 1.279 156 F CB 0.133 38.822 39.000 -0.519 0.000 1.044 156 F HN -0.182 nan 8.300 nan 0.000 0.564 157 L N 4.271 125.524 121.223 0.050 0.000 2.543 157 L HA 0.044 4.385 4.340 0.001 0.000 0.285 157 L C -1.374 175.513 176.870 0.029 0.000 1.236 157 L CA -0.594 54.281 54.840 0.058 0.000 0.871 157 L CB 0.284 42.355 42.059 0.021 0.000 1.121 157 L HN -0.110 nan 8.230 nan 0.000 0.501 158 P HA 0.022 nan 4.420 nan 0.000 0.254 158 P C 0.590 177.944 177.300 0.089 0.000 1.494 158 P CA -0.044 63.088 63.100 0.053 0.000 0.961 158 P CB 0.291 32.014 31.700 0.038 0.000 1.493 159 E N 0.763 121.046 120.200 0.139 0.000 2.070 159 E HA -0.129 4.221 4.350 0.001 0.000 0.197 159 E C 0.116 176.812 176.600 0.161 0.000 1.004 159 E CA 1.008 57.512 56.400 0.173 0.000 0.805 159 E CB -0.008 29.851 29.700 0.266 0.000 0.744 159 E HN 0.332 nan 8.360 nan 0.000 0.451 160 I N 1.638 122.314 120.570 0.177 0.000 2.466 160 I HA 0.212 4.382 4.170 0.001 0.000 0.289 160 I C -0.841 175.233 176.117 -0.071 0.000 1.026 160 I CA -0.854 60.495 61.300 0.082 0.000 1.078 160 I CB 2.015 40.135 38.000 0.200 0.000 1.249 160 I HN -0.034 nan 8.210 nan 0.000 0.429 161 I N 8.052 128.553 120.570 -0.115 0.000 2.328 161 I HA 0.331 4.502 4.170 0.001 0.000 0.287 161 I C -1.997 173.932 176.117 -0.313 0.000 1.012 161 I CA -2.737 58.458 61.300 -0.175 0.000 1.195 161 I CB 0.553 38.515 38.000 -0.064 0.000 1.350 161 I HN 0.266 nan 8.210 nan 0.000 0.464 162 P HA 0.189 nan 4.420 nan 0.000 0.275 162 P C 0.010 177.098 177.300 -0.353 0.000 1.228 162 P CA -0.083 62.621 63.100 -0.660 0.000 0.786 162 P CB 0.637 31.568 31.700 -1.282 0.000 0.927 163 T N -1.645 112.766 114.554 -0.238 0.000 2.824 163 T HA 0.101 4.451 4.350 0.001 0.000 0.277 163 T C 1.318 175.951 174.700 -0.112 0.000 0.975 163 T CA -0.458 61.550 62.100 -0.153 0.000 0.966 163 T CB 0.867 69.686 68.868 -0.082 0.000 1.054 163 T HN 0.493 nan 8.240 nan 0.000 0.533 164 Q N -0.072 119.662 119.800 -0.111 0.000 2.096 164 Q HA -0.227 4.113 4.340 0.001 0.000 0.204 164 Q C 2.140 178.214 176.000 0.122 0.000 0.982 164 Q CA 1.997 57.757 55.803 -0.072 0.000 0.850 164 Q CB -0.173 28.515 28.738 -0.084 0.000 0.901 164 Q HN 0.907 nan 8.270 nan 0.000 0.422 165 E N -0.129 120.131 120.200 0.101 0.000 2.038 165 E HA -0.232 4.119 4.350 0.001 0.000 0.195 165 E C 2.049 178.746 176.600 0.162 0.000 1.000 165 E CA 1.612 58.095 56.400 0.139 0.000 0.803 165 E CB -0.103 29.654 29.700 0.096 0.000 0.750 165 E HN 0.451 nan 8.360 nan 0.000 0.448 166 M N -0.424 119.250 119.600 0.123 0.000 2.117 166 M HA -0.185 4.295 4.480 0.001 0.000 0.262 166 M C 2.265 178.773 176.300 0.346 0.000 1.065 166 M CA 1.583 56.997 55.300 0.191 0.000 1.114 166 M CB -0.477 32.159 32.600 0.059 0.000 1.361 166 M HN 0.251 nan 8.290 nan 0.000 0.408 167 Y N 1.284 121.672 120.300 0.145 0.000 2.165 167 Y HA -0.228 4.323 4.550 0.001 0.000 0.286 167 Y C 1.888 177.953 175.900 0.276 0.000 1.155 167 Y CA 1.693 59.954 58.100 0.267 0.000 1.164 167 Y CB -0.218 38.316 38.460 0.124 0.000 0.978 167 Y HN 0.082 nan 8.280 nan 0.000 0.513 168 L N 0.150 121.590 121.223 0.362 0.000 2.141 168 L HA -0.226 4.114 4.340 0.001 0.000 0.209 168 L C 2.069 179.009 176.870 0.116 0.000 1.094 168 L CA 1.132 56.122 54.840 0.250 0.000 0.763 168 L CB -0.600 41.652 42.059 0.320 0.000 0.908 168 L HN 0.278 nan 8.230 nan 0.000 0.437 169 N N -0.310 118.473 118.700 0.138 0.000 2.216 169 N HA -0.172 4.569 4.740 0.001 0.000 0.183 169 N C 1.834 177.369 175.510 0.042 0.000 1.017 169 N CA 1.064 54.169 53.050 0.093 0.000 0.861 169 N CB -0.214 38.342 38.487 0.115 0.000 0.986 169 N HN 0.246 nan 8.380 nan 0.000 0.428 170 M N 0.975 120.606 119.600 0.051 0.000 2.086 170 M HA -0.097 4.383 4.480 0.001 0.000 0.261 170 M C 1.606 177.834 176.300 -0.120 0.000 1.067 170 M CA 1.297 56.561 55.300 -0.061 0.000 1.116 170 M CB -0.431 32.129 32.600 -0.067 0.000 1.348 170 M HN -0.119 nan 8.290 nan 0.000 0.407 171 V N 0.873 120.677 119.914 -0.183 0.000 2.407 171 V HA -0.314 3.807 4.120 0.001 0.000 0.248 171 V C 2.721 178.778 176.094 -0.062 0.000 1.055 171 V CA 1.508 63.714 62.300 -0.156 0.000 1.049 171 V CB -0.809 30.894 31.823 -0.199 0.000 0.662 171 V HN 0.486 nan 8.190 nan 0.000 0.455 172 M N -0.195 119.384 119.600 -0.034 0.000 2.213 172 M HA -0.146 4.335 4.480 0.001 0.000 0.263 172 M C 2.074 178.361 176.300 -0.022 0.000 1.062 172 M CA 1.554 56.844 55.300 -0.016 0.000 1.105 172 M CB -1.234 31.370 32.600 0.006 0.000 1.385 172 M HN 0.485 nan 8.290 nan 0.000 0.417 173 N N -0.115 118.564 118.700 -0.035 0.000 2.148 173 N HA -0.124 4.617 4.740 0.001 0.000 0.186 173 N C 1.733 177.210 175.510 -0.055 0.000 1.031 173 N CA 0.993 54.017 53.050 -0.044 0.000 0.848 173 N CB 0.049 38.501 38.487 -0.057 0.000 1.005 173 N HN 0.400 nan 8.380 nan 0.000 0.427 174 K N 0.750 121.111 120.400 -0.065 0.000 2.005 174 K HA -0.008 4.313 4.320 0.001 0.000 0.214 174 K C 1.878 178.468 176.600 -0.016 0.000 1.030 174 K CA 1.405 57.653 56.287 -0.065 0.000 0.955 174 K CB -0.266 32.189 32.500 -0.076 0.000 0.767 174 K HN -0.070 nan 8.250 nan 0.000 0.446 175 T N 0.220 114.789 114.554 0.026 0.000 2.788 175 T HA -0.083 4.267 4.350 0.001 0.000 0.268 175 T C 1.772 176.575 174.700 0.173 0.000 1.044 175 T CA 1.258 63.434 62.100 0.126 0.000 1.139 175 T CB -0.539 68.428 68.868 0.165 0.000 0.867 175 T HN 0.583 nan 8.240 nan 0.000 0.454 176 G N 0.953 109.790 108.800 0.061 0.000 2.448 176 G HA2 -0.022 3.939 3.960 0.001 0.000 0.219 176 G HA3 -0.022 3.939 3.960 0.001 0.000 0.219 176 G C 1.688 176.627 174.900 0.066 0.000 1.127 176 G CA 0.842 45.970 45.100 0.046 0.000 0.766 176 G HN 0.562 nan 8.290 nan 0.000 0.552 177 G N 0.862 109.673 108.800 0.018 0.000 2.440 177 G HA2 -0.168 3.793 3.960 0.001 0.000 0.218 177 G HA3 -0.168 3.793 3.960 0.001 0.000 0.218 177 G C 1.694 176.566 174.900 -0.047 0.000 1.154 177 G CA 1.062 46.144 45.100 -0.030 0.000 0.767 177 G HN 0.391 nan 8.290 nan 0.000 0.552 178 L N -0.460 120.737 121.223 -0.042 0.000 2.109 178 L HA 0.267 4.608 4.340 0.001 0.000 0.207 178 L C 2.519 179.295 176.870 -0.156 0.000 1.086 178 L CA 1.268 56.026 54.840 -0.136 0.000 0.760 178 L CB -0.657 41.288 42.059 -0.190 0.000 0.910 178 L HN 0.220 nan 8.230 nan 0.000 0.437 179 F N -0.194 119.679 119.950 -0.128 0.000 2.146 179 F HA -0.141 4.387 4.527 0.001 0.000 0.298 179 F C 2.615 178.358 175.800 -0.095 0.000 1.096 179 F CA 1.385 59.309 58.000 -0.126 0.000 1.275 179 F CB -0.322 38.596 39.000 -0.136 0.000 1.008 179 F HN -0.018 nan 8.300 nan 0.000 0.480 180 R N -0.253 120.307 120.500 0.101 0.000 2.092 180 R HA -0.152 4.189 4.340 0.001 0.000 0.231 180 R C 2.117 178.411 176.300 -0.010 0.000 1.119 180 R CA 1.182 57.304 56.100 0.036 0.000 0.970 180 R CB -0.774 29.535 30.300 0.014 0.000 0.864 180 R HN 0.233 nan 8.270 nan 0.000 0.440 181 L N 0.932 122.125 121.223 -0.051 0.000 1.989 181 L HA -0.192 4.148 4.340 0.001 0.000 0.211 181 L C 1.869 178.701 176.870 -0.064 0.000 1.071 181 L CA 2.068 56.858 54.840 -0.084 0.000 0.749 181 L CB -0.914 41.051 42.059 -0.156 0.000 0.890 181 L HN 0.082 nan 8.230 nan 0.000 0.431 182 T N -0.047 114.456 114.554 -0.085 0.000 2.674 182 T HA -0.211 4.139 4.350 0.001 0.000 0.265 182 T C 1.830 176.512 174.700 -0.031 0.000 1.039 182 T CA 1.847 63.901 62.100 -0.076 0.000 1.150 182 T CB -0.548 68.242 68.868 -0.131 0.000 0.864 182 T HN 0.354 nan 8.240 nan 0.000 0.427 183 L N 1.110 122.329 121.223 -0.006 0.000 2.027 183 L HA 0.005 4.346 4.340 0.001 0.000 0.206 183 L C 2.509 179.384 176.870 0.008 0.000 1.074 183 L CA 1.665 56.515 54.840 0.016 0.000 0.745 183 L CB -0.376 41.713 42.059 0.050 0.000 0.898 183 L HN 0.057 nan 8.230 nan 0.000 0.433 184 R N -0.763 119.740 120.500 0.004 0.000 2.120 184 R HA -0.114 4.226 4.340 0.001 0.000 0.234 184 R C 2.240 178.542 176.300 0.003 0.000 1.123 184 R CA 1.583 57.685 56.100 0.003 0.000 0.975 184 R CB -0.517 29.783 30.300 0.000 0.000 0.866 184 R HN 0.396 nan 8.270 nan 0.000 0.446 185 L N 0.002 121.225 121.223 0.001 0.000 2.056 185 L HA -0.147 4.194 4.340 0.001 0.000 0.207 185 L C 2.489 179.363 176.870 0.005 0.000 1.078 185 L CA 1.342 56.186 54.840 0.007 0.000 0.749 185 L CB -0.296 41.770 42.059 0.012 0.000 0.901 185 L HN 0.207 nan 8.230 nan 0.000 0.433 186 M N -0.785 118.815 119.600 0.000 0.000 2.175 186 M HA -0.194 4.287 4.480 0.001 0.000 0.264 186 M C 2.119 178.419 176.300 0.000 0.000 1.063 186 M CA 1.650 56.949 55.300 -0.001 0.000 1.119 186 M CB -0.320 32.277 32.600 -0.005 0.000 1.377 186 M HN 0.187 nan 8.290 nan 0.000 0.415 187 E N 0.366 120.566 120.200 0.000 0.000 2.072 187 E HA -0.144 4.206 4.350 0.001 0.000 0.191 187 E C 2.071 178.674 176.600 0.006 0.000 0.985 187 E CA 1.210 57.609 56.400 -0.000 0.000 0.801 187 E CB -0.126 29.573 29.700 -0.001 0.000 0.750 187 E HN 0.507 nan 8.360 nan 0.000 0.452 188 A N 0.747 123.573 122.820 0.009 0.000 2.067 188 A HA -0.095 4.225 4.320 0.001 0.000 0.219 188 A C 2.025 179.618 177.584 0.016 0.000 1.158 188 A CA 0.855 52.901 52.037 0.015 0.000 0.661 188 A CB -0.289 18.720 19.000 0.016 0.000 0.801 188 A HN 0.136 nan 8.150 nan 0.000 0.452 189 L N -0.833 120.398 121.223 0.013 0.000 2.446 189 L HA 0.078 4.419 4.340 0.001 0.000 0.219 189 L C 1.289 178.165 176.870 0.011 0.000 1.116 189 L CA 0.010 54.859 54.840 0.015 0.000 0.844 189 L CB -0.052 42.015 42.059 0.013 0.000 0.970 189 L HN 0.297 nan 8.230 nan 0.000 0.457 190 S N 0.479 116.183 115.700 0.007 0.000 2.533 190 S HA 0.204 4.674 4.470 0.001 0.000 0.282 190 S C -1.655 172.949 174.600 0.007 0.000 1.304 190 S CA -1.323 56.879 58.200 0.004 0.000 1.063 190 S CB 0.366 63.565 63.200 -0.001 0.000 0.881 190 S HN 0.006 nan 8.310 nan 0.000 0.493 198 S N 0.944 116.654 115.700 0.017 0.000 2.580 198 S HA 0.235 4.705 4.470 0.001 0.000 0.274 198 S C 1.260 175.822 174.600 -0.063 0.000 1.329 198 S CA -0.635 57.543 58.200 -0.036 0.000 1.036 198 S CB 0.766 63.974 63.200 0.012 0.000 0.919 198 S HN 0.550 nan 8.310 nan 0.000 0.515 199 L N 4.669 125.858 121.223 -0.057 0.000 2.611 199 L HA 0.117 4.457 4.340 0.001 0.000 0.229 199 L C 1.786 178.724 176.870 0.113 0.000 1.137 199 L CA -0.081 54.771 54.840 0.020 0.000 0.901 199 L CB -0.245 41.829 42.059 0.024 0.000 1.098 199 L HN 0.531 nan 8.230 nan 0.000 0.456 200 V N 1.159 121.110 119.914 0.063 0.000 2.287 200 V HA -0.195 3.925 4.120 0.001 0.000 0.248 200 V C -0.039 176.089 176.094 0.057 0.000 1.053 200 V CA 2.168 64.502 62.300 0.056 0.000 1.027 200 V CB -1.153 30.691 31.823 0.035 0.000 0.646 200 V HN 0.373 nan 8.190 nan 0.000 0.447 201 P HA -0.192 nan 4.420 nan 0.000 0.215 201 P C 1.744 179.090 177.300 0.075 0.000 1.157 201 P CA 1.503 64.640 63.100 0.062 0.000 0.868 201 P CB -0.158 31.587 31.700 0.076 0.000 0.788 202 F N -0.176 119.764 119.950 -0.016 0.000 2.134 202 F HA -0.168 4.360 4.527 0.001 0.000 0.299 202 F C 1.931 177.707 175.800 -0.040 0.000 1.097 202 F CA 1.261 59.248 58.000 -0.022 0.000 1.264 202 F CB -0.817 38.174 39.000 -0.015 0.000 1.001 202 F HN -0.231 nan 8.300 nan 0.000 0.479 203 I N 0.761 121.255 120.570 -0.127 0.000 2.546 203 I HA -0.218 3.953 4.170 0.001 0.000 0.255 203 I C 1.888 177.826 176.117 -0.300 0.000 1.163 203 I CA 1.351 62.510 61.300 -0.235 0.000 1.457 203 I CB -0.793 37.230 38.000 0.039 0.000 1.092 203 I HN 0.179 nan 8.210 nan 0.000 0.434 204 N N -0.403 118.187 118.700 -0.184 0.000 2.188 204 N HA -0.185 4.555 4.740 0.001 0.000 0.184 204 N C 1.729 177.097 175.510 -0.236 0.000 1.018 204 N CA 0.898 53.850 53.050 -0.164 0.000 0.858 204 N CB -0.112 38.332 38.487 -0.072 0.000 0.989 204 N HN 0.199 nan 8.380 nan 0.000 0.426 205 L N 0.868 121.935 121.223 -0.260 0.000 2.056 205 L HA -0.025 4.315 4.340 0.001 0.000 0.207 205 L C 1.896 178.544 176.870 -0.370 0.000 1.078 205 L CA 1.249 55.937 54.840 -0.253 0.000 0.749 205 L CB -0.663 41.269 42.059 -0.212 0.000 0.901 205 L HN 0.159 nan 8.230 nan 0.000 0.433 206 L N -0.283 120.588 121.223 -0.588 0.000 2.046 206 L HA -0.050 4.290 4.340 0.001 0.000 0.208 206 L C 2.324 178.735 176.870 -0.765 0.000 1.077 206 L CA 2.083 56.541 54.840 -0.638 0.000 0.747 206 L CB -1.312 40.286 42.059 -0.767 0.000 0.896 206 L HN 0.327 nan 8.230 nan 0.000 0.432 207 G N -0.610 107.580 108.800 -1.017 0.000 2.422 207 G HA2 -0.233 3.728 3.960 0.001 0.000 0.218 207 G HA3 -0.233 3.728 3.960 0.001 0.000 0.218 207 G C 1.624 176.324 174.900 -0.333 0.000 1.146 207 G CA 1.102 45.573 45.100 -1.048 0.000 0.769 207 G HN 0.462 nan 8.290 nan 0.000 0.547 208 I N 0.388 120.821 120.570 -0.229 0.000 2.202 208 I HA -0.097 4.073 4.170 0.001 0.000 0.242 208 I C 2.634 178.721 176.117 -0.051 0.000 1.091 208 I CA 0.689 61.946 61.300 -0.071 0.000 1.368 208 I CB -0.159 37.821 38.000 -0.032 0.000 1.058 208 I HN 0.122 nan 8.210 nan 0.000 0.410 209 I N -0.346 120.162 120.570 -0.104 0.000 2.208 209 I HA -0.366 3.804 4.170 0.001 0.000 0.245 209 I C 2.575 178.670 176.117 -0.036 0.000 1.097 209 I CA 1.702 62.952 61.300 -0.083 0.000 1.363 209 I CB -0.415 37.528 38.000 -0.095 0.000 1.051 209 I HN 0.213 nan 8.210 nan 0.000 0.413 210 Y N 1.325 121.550 120.300 -0.126 0.000 2.145 210 Y HA -0.362 4.188 4.550 0.001 0.000 0.286 210 Y C 2.726 178.653 175.900 0.045 0.000 1.145 210 Y CA 2.187 60.276 58.100 -0.018 0.000 1.148 210 Y CB -0.263 38.190 38.460 -0.012 0.000 0.981 210 Y HN 0.139 nan 8.280 nan 0.000 0.507 211 Q N 0.437 120.312 119.800 0.125 0.000 2.079 211 Q HA -0.131 4.209 4.340 0.001 0.000 0.200 211 Q C 2.083 178.133 176.000 0.083 0.000 0.974 211 Q CA 2.160 58.037 55.803 0.122 0.000 0.840 211 Q CB -0.506 28.331 28.738 0.165 0.000 0.898 211 Q HN 0.664 nan 8.270 nan 0.000 0.430 212 I N -0.191 120.401 120.570 0.037 0.000 2.252 212 I HA -0.246 3.924 4.170 0.001 0.000 0.245 212 I C 2.563 178.646 176.117 -0.056 0.000 1.102 212 I CA 1.247 62.516 61.300 -0.051 0.000 1.385 212 I CB -0.309 37.490 38.000 -0.336 0.000 1.064 212 I HN 0.223 nan 8.210 nan 0.000 0.414 213 R N 0.930 121.368 120.500 -0.103 0.000 2.096 213 R HA -0.239 4.102 4.340 0.001 0.000 0.235 213 R C 2.099 178.368 176.300 -0.052 0.000 1.127 213 R CA 2.056 58.105 56.100 -0.085 0.000 0.968 213 R CB -0.279 29.933 30.300 -0.146 0.000 0.861 213 R HN 0.273 nan 8.270 nan 0.000 0.440 214 D N 0.569 120.878 120.400 -0.153 0.000 2.097 214 D HA -0.175 4.466 4.640 0.001 0.000 0.195 214 D C 1.139 177.445 176.300 0.010 0.000 0.989 214 D CA 1.554 55.481 54.000 -0.121 0.000 0.827 214 D CB -0.267 40.431 40.800 -0.169 0.000 0.966 214 D HN 0.204 nan 8.370 nan 0.000 0.456 215 D N -0.979 119.464 120.400 0.072 0.000 2.117 215 D HA -0.175 4.466 4.640 0.001 0.000 0.197 215 D C 1.851 178.213 176.300 0.103 0.000 0.987 215 D CA 0.791 54.858 54.000 0.113 0.000 0.829 215 D CB -0.645 40.267 40.800 0.187 0.000 0.961 215 D HN 0.356 nan 8.370 nan 0.000 0.460 216 Y N 1.281 121.570 120.300 -0.019 0.000 2.163 216 Y HA -0.108 4.443 4.550 0.001 0.000 0.288 216 Y C 2.136 178.014 175.900 -0.037 0.000 1.136 216 Y CA 1.321 59.403 58.100 -0.030 0.000 1.147 216 Y CB -0.377 38.050 38.460 -0.054 0.000 0.987 216 Y HN -0.093 nan 8.280 nan 0.000 0.509 217 L N 0.533 121.742 121.223 -0.024 0.000 2.191 217 L HA -0.247 4.094 4.340 0.001 0.000 0.212 217 L C 2.458 179.256 176.870 -0.120 0.000 1.103 217 L CA 1.424 56.189 54.840 -0.125 0.000 0.769 217 L CB -0.760 41.279 42.059 -0.033 0.000 0.908 217 L HN 0.421 nan 8.230 nan 0.000 0.438 218 N N 0.864 119.521 118.700 -0.071 0.000 2.149 218 N HA -0.182 4.559 4.740 0.001 0.000 0.188 218 N C 1.770 177.222 175.510 -0.097 0.000 1.019 218 N CA 1.311 54.328 53.050 -0.055 0.000 0.857 218 N CB 0.137 38.605 38.487 -0.030 0.000 0.997 218 N HN 0.372 nan 8.380 nan 0.000 0.426 219 L N -0.172 120.961 121.223 -0.150 0.000 2.416 219 L HA 0.075 4.416 4.340 0.001 0.000 0.216 219 L C 2.072 178.847 176.870 -0.158 0.000 1.098 219 L CA 0.319 55.060 54.840 -0.165 0.000 0.840 219 L CB -0.054 41.905 42.059 -0.167 0.000 0.981 219 L HN -0.071 nan 8.230 nan 0.000 0.462 220 K N 0.298 120.528 120.400 -0.284 0.000 2.432 220 K HA 0.035 4.356 4.320 0.001 0.000 0.196 220 K C -0.058 176.471 176.600 -0.119 0.000 1.038 220 K CA 0.532 56.638 56.287 -0.302 0.000 0.986 220 K CB 0.000 32.131 32.500 -0.616 0.000 0.782 220 K HN 0.228 nan 8.250 nan 0.000 0.485 228 K N 1.878 122.313 120.400 0.058 0.000 2.477 228 K HA 0.528 4.848 4.320 0.001 0.000 0.208 228 K C 0.336 176.970 176.600 0.058 0.000 1.117 228 K CA 0.072 56.393 56.287 0.058 0.000 1.039 228 K CB 1.688 34.221 32.500 0.056 0.000 0.937 228 K HN 0.703 nan 8.250 nan 0.000 0.570 229 G N 1.814 110.656 108.800 0.070 0.000 2.592 229 G HA2 -0.221 3.740 3.960 0.001 0.000 0.684 229 G HA3 -0.221 3.740 3.960 0.001 0.000 0.684 229 G C -1.427 173.561 174.900 0.146 0.000 1.291 229 G CA -0.979 44.176 45.100 0.093 0.000 0.891 229 G HN 0.088 nan 8.290 nan 0.000 0.544 230 F N 2.234 122.183 119.950 -0.001 0.000 2.466 230 F HA 0.545 5.072 4.527 0.001 0.000 0.363 230 F C 1.230 177.024 175.800 -0.009 0.000 1.109 230 F CA 0.307 58.302 58.000 -0.008 0.000 1.161 230 F CB 0.034 39.029 39.000 -0.009 0.000 1.117 230 F HN 2.298 nan 8.300 nan 0.000 0.539 231 A N 4.760 127.390 122.820 -0.317 0.000 2.640 231 A HA -0.304 4.017 4.320 0.001 0.000 0.300 231 A C 1.622 179.033 177.584 -0.288 0.000 1.499 231 A CA 1.055 52.809 52.037 -0.472 0.000 0.759 231 A CB -2.388 15.996 19.000 -1.027 0.000 1.048 231 A HN 0.812 nan 8.150 nan 0.000 0.450 232 E N 0.200 120.323 120.200 -0.127 0.000 2.265 232 E HA -0.108 4.243 4.350 0.001 0.000 0.196 232 E C 1.249 177.816 176.600 -0.055 0.000 0.996 232 E CA 1.480 57.840 56.400 -0.067 0.000 0.832 232 E CB -0.074 29.623 29.700 -0.006 0.000 0.756 232 E HN 0.705 nan 8.360 nan 0.000 0.491 233 D N -0.446 119.920 120.400 -0.056 0.000 2.218 233 D HA -0.132 4.508 4.640 0.001 0.000 0.204 233 D C 1.701 177.973 176.300 -0.046 0.000 0.976 233 D CA 0.754 54.739 54.000 -0.026 0.000 0.853 233 D CB -0.045 40.748 40.800 -0.011 0.000 0.939 233 D HN 0.333 nan 8.370 nan 0.000 0.481 234 I N 0.308 120.820 120.570 -0.097 0.000 2.286 234 I HA -0.192 3.979 4.170 0.001 0.000 0.245 234 I C 2.109 178.183 176.117 -0.072 0.000 1.104 234 I CA 0.920 62.162 61.300 -0.097 0.000 1.397 234 I CB -0.279 37.629 38.000 -0.153 0.000 1.072 234 I HN -0.059 nan 8.210 nan 0.000 0.417 235 T N 0.321 114.830 114.554 -0.073 0.000 2.833 235 T HA -0.176 4.174 4.350 0.001 0.000 0.269 235 T C 1.574 176.259 174.700 -0.025 0.000 1.054 235 T CA 1.312 63.386 62.100 -0.044 0.000 1.135 235 T CB -0.230 68.619 68.868 -0.032 0.000 0.869 235 T HN 0.415 nan 8.240 nan 0.000 0.466 236 E N -0.049 120.140 120.200 -0.018 0.000 2.442 236 E HA 0.249 4.600 4.350 0.001 0.000 0.195 236 E C 1.474 178.072 176.600 -0.005 0.000 1.030 236 E CA 0.180 56.578 56.400 -0.004 0.000 0.869 236 E CB 0.093 29.800 29.700 0.011 0.000 0.857 236 E HN 0.469 nan 8.360 nan 0.000 0.505 237 G N 2.438 111.231 108.800 -0.013 0.000 2.160 237 G HA2 -0.336 3.624 3.960 0.001 0.000 0.251 237 G HA3 -0.336 3.624 3.960 0.001 0.000 0.251 237 G C -0.101 174.812 174.900 0.022 0.000 1.008 237 G CA 0.198 45.293 45.100 -0.009 0.000 0.724 237 G HN 0.158 nan 8.290 nan 0.000 0.514 238 K N -0.212 120.211 120.400 0.039 0.000 2.436 238 K HA 0.243 4.564 4.320 0.001 0.000 0.275 238 K C 0.756 177.417 176.600 0.102 0.000 0.999 238 K CA -0.345 55.996 56.287 0.090 0.000 0.980 238 K CB 0.645 33.204 32.500 0.098 0.000 0.919 238 K HN 0.020 nan 8.250 nan 0.000 0.484 239 L N 3.903 125.232 121.223 0.178 0.000 2.423 239 L HA 0.032 4.373 4.340 0.001 0.000 0.249 239 L C 0.720 177.721 176.870 0.219 0.000 1.276 239 L CA 0.430 55.368 54.840 0.164 0.000 1.199 239 L CB -1.318 40.886 42.059 0.243 0.000 1.407 239 L HN 0.702 nan 8.230 nan 0.000 0.410 240 S N -0.297 115.480 115.700 0.128 0.000 2.617 240 S HA 0.113 4.584 4.470 0.001 0.000 0.259 240 S C 1.207 175.748 174.600 -0.098 0.000 1.301 240 S CA -0.387 57.899 58.200 0.144 0.000 0.984 240 S CB 0.715 63.971 63.200 0.093 0.000 0.954 240 S HN 0.382 nan 8.310 nan 0.000 0.572 241 F N 2.266 122.001 119.950 -0.358 0.000 2.102 241 F HA 0.097 4.625 4.527 0.001 0.000 0.298 241 F C -1.086 174.531 175.800 -0.304 0.000 1.105 241 F CA 1.288 58.880 58.000 -0.679 0.000 1.239 241 F CB -1.294 37.372 39.000 -0.556 0.000 0.991 241 F HN 0.457 nan 8.300 nan 0.000 0.474 242 P HA -0.168 nan 4.420 nan 0.000 0.217 242 P C 2.027 179.272 177.300 -0.091 0.000 1.150 242 P CA 1.372 64.477 63.100 0.009 0.000 0.832 242 P CB -0.091 31.658 31.700 0.081 0.000 0.787 243 I N -0.988 119.520 120.570 -0.104 0.000 2.226 243 I HA -0.153 4.017 4.170 0.001 0.000 0.245 243 I C 2.199 178.208 176.117 -0.180 0.000 1.100 243 I CA 1.486 62.717 61.300 -0.115 0.000 1.374 243 I CB -1.200 36.753 38.000 -0.077 0.000 1.057 243 I HN -0.124 nan 8.210 nan 0.000 0.413 244 V N 0.737 120.488 119.914 -0.271 0.000 2.295 244 V HA -0.300 3.820 4.120 0.001 0.000 0.246 244 V C 2.623 178.495 176.094 -0.371 0.000 1.049 244 V CA 2.012 64.111 62.300 -0.336 0.000 1.024 244 V CB -1.042 30.512 31.823 -0.449 0.000 0.648 244 V HN 0.496 nan 8.190 nan 0.000 0.447 245 H N 0.884 119.627 119.070 -0.545 0.000 2.319 245 H HA -0.198 4.359 4.556 0.001 0.000 0.299 245 H C 2.233 177.390 175.328 -0.285 0.000 1.092 245 H CA 2.207 57.940 56.048 -0.526 0.000 1.302 245 H CB -0.018 29.350 29.762 -0.655 0.000 1.373 245 H HN 0.383 nan 8.280 nan 0.000 0.497 246 A N 1.234 123.926 122.820 -0.212 0.000 1.902 246 A HA -0.086 4.234 4.320 0.001 0.000 0.217 246 A C 2.919 180.453 177.584 -0.083 0.000 1.181 246 A CA 1.276 53.238 52.037 -0.126 0.000 0.623 246 A CB -0.836 18.127 19.000 -0.062 0.000 0.818 246 A HN 0.440 nan 8.150 nan 0.000 0.443 247 L N -0.341 120.806 121.223 -0.127 0.000 2.093 247 L HA -0.156 4.184 4.340 0.001 0.000 0.208 247 L C 2.278 179.171 176.870 0.037 0.000 1.085 247 L CA 1.071 55.868 54.840 -0.072 0.000 0.755 247 L CB -0.459 41.504 42.059 -0.161 0.000 0.904 247 L HN 0.438 nan 8.230 nan 0.000 0.435 248 N N -0.491 118.139 118.700 -0.116 0.000 2.250 248 N HA -0.149 4.592 4.740 0.001 0.000 0.181 248 N C 1.810 177.221 175.510 -0.165 0.000 1.017 248 N CA 1.009 53.972 53.050 -0.145 0.000 0.866 248 N CB -0.061 38.294 38.487 -0.219 0.000 0.985 248 N HN 0.210 nan 8.380 nan 0.000 0.429 249 F N 2.646 122.365 119.950 -0.386 0.000 2.102 249 F HA -0.210 4.317 4.527 0.001 0.000 0.298 249 F C 2.652 178.346 175.800 -0.176 0.000 1.105 249 F CA 1.894 59.676 58.000 -0.362 0.000 1.239 249 F CB -0.646 38.047 39.000 -0.511 0.000 0.991 249 F HN 0.020 nan 8.300 nan 0.000 0.474 250 T N -1.455 113.155 114.554 0.093 0.000 2.788 250 T HA -0.240 4.110 4.350 0.001 0.000 0.268 250 T C 2.057 176.703 174.700 -0.091 0.000 1.044 250 T CA 1.541 63.677 62.100 0.061 0.000 1.139 250 T CB -0.633 68.356 68.868 0.201 0.000 0.867 250 T HN 0.431 nan 8.240 nan 0.000 0.454 251 K N 1.052 121.381 120.400 -0.119 0.000 2.002 251 K HA -0.126 4.195 4.320 0.001 0.000 0.209 251 K C 2.384 178.844 176.600 -0.233 0.000 1.048 251 K CA 1.768 57.893 56.287 -0.270 0.000 0.930 251 K CB -0.698 31.635 32.500 -0.279 0.000 0.714 251 K HN 0.315 nan 8.250 nan 0.000 0.438 252 T N 1.456 115.863 114.554 -0.246 0.000 2.720 252 T HA -0.068 4.283 4.350 0.001 0.000 0.268 252 T C 1.413 175.939 174.700 -0.290 0.000 1.037 252 T CA 1.291 63.237 62.100 -0.258 0.000 1.144 252 T CB -0.016 68.681 68.868 -0.286 0.000 0.864 252 T HN 0.168 nan 8.240 nan 0.000 0.444 253 K N 0.444 120.605 120.400 -0.397 0.000 2.444 253 K HA 0.268 4.589 4.320 0.001 0.000 0.193 253 K C 1.491 177.967 176.600 -0.208 0.000 1.024 253 K CA 0.352 56.423 56.287 -0.360 0.000 1.077 253 K CB -0.296 31.876 32.500 -0.547 0.000 0.833 253 K HN 0.464 nan 8.250 nan 0.000 0.517 254 G N 1.820 110.513 108.800 -0.179 0.000 2.153 254 G HA2 -0.316 3.645 3.960 0.001 0.000 0.252 254 G HA3 -0.316 3.645 3.960 0.001 0.000 0.252 254 G C -0.070 174.779 174.900 -0.084 0.000 0.994 254 G CA 0.060 45.086 45.100 -0.123 0.000 0.698 254 G HN 0.449 nan 8.290 nan 0.000 0.521 255 Q N 0.535 120.292 119.800 -0.072 0.000 3.181 255 Q HA 0.295 4.636 4.340 0.001 0.000 0.293 255 Q C 1.751 177.760 176.000 0.016 0.000 1.406 255 Q CA 0.299 56.099 55.803 -0.004 0.000 1.026 255 Q CB 0.021 28.789 28.738 0.051 0.000 1.630 255 Q HN 0.435 nan 8.270 nan 0.000 0.553 256 T N 0.586 115.132 114.554 -0.013 0.000 2.635 256 T HA -0.246 4.104 4.350 0.001 0.000 0.267 256 T C 1.605 176.335 174.700 0.049 0.000 1.040 256 T CA 1.743 63.841 62.100 -0.004 0.000 1.156 256 T CB 0.051 68.905 68.868 -0.024 0.000 0.863 256 T HN 0.480 nan 8.240 nan 0.000 0.430 257 E N 1.106 121.328 120.200 0.036 0.000 2.058 257 E HA -0.179 4.171 4.350 0.001 0.000 0.194 257 E C 2.294 178.927 176.600 0.055 0.000 0.997 257 E CA 1.553 57.977 56.400 0.040 0.000 0.801 257 E CB -0.275 29.442 29.700 0.027 0.000 0.746 257 E HN 0.469 nan 8.360 nan 0.000 0.450 258 Q N -1.250 118.589 119.800 0.066 0.000 2.124 258 Q HA -0.140 4.201 4.340 0.001 0.000 0.202 258 Q C 2.055 178.101 176.000 0.076 0.000 0.977 258 Q CA 1.767 57.610 55.803 0.068 0.000 0.850 258 Q CB -0.429 28.360 28.738 0.085 0.000 0.901 258 Q HN 0.534 nan 8.270 nan 0.000 0.429 259 H N 0.419 119.489 119.070 -0.000 0.000 2.319 259 H HA -0.066 4.491 4.556 0.001 0.000 0.299 259 H C 1.367 176.685 175.328 -0.017 0.000 1.092 259 H CA 2.070 58.109 56.048 -0.016 0.000 1.302 259 H CB -0.005 29.739 29.762 -0.030 0.000 1.373 259 H HN 0.327 nan 8.280 nan 0.000 0.497 260 N N -0.740 118.034 118.700 0.125 0.000 2.244 260 N HA -0.145 4.596 4.740 0.001 0.000 0.183 260 N C 1.699 177.203 175.510 -0.011 0.000 1.016 260 N CA 0.828 53.908 53.050 0.050 0.000 0.866 260 N CB 0.045 38.573 38.487 0.068 0.000 0.980 260 N HN 0.395 nan 8.380 nan 0.000 0.430 261 E N 1.531 121.729 120.200 -0.003 0.000 2.107 261 E HA -0.034 4.316 4.350 0.001 0.000 0.191 261 E C 1.699 178.275 176.600 -0.040 0.000 0.982 261 E CA 0.777 57.169 56.400 -0.013 0.000 0.809 261 E CB -0.086 29.616 29.700 0.003 0.000 0.756 261 E HN 0.313 nan 8.360 nan 0.000 0.459 262 I N 0.258 120.788 120.570 -0.067 0.000 2.179 262 I HA -0.287 3.883 4.170 0.001 0.000 0.242 262 I C 2.281 178.330 176.117 -0.114 0.000 1.088 262 I CA 0.979 62.222 61.300 -0.095 0.000 1.357 262 I CB -0.303 37.616 38.000 -0.134 0.000 1.051 262 I HN 0.159 nan 8.210 nan 0.000 0.409 263 L N 0.129 121.260 121.223 -0.154 0.000 2.012 263 L HA -0.254 4.086 4.340 0.001 0.000 0.210 263 L C 2.805 179.634 176.870 -0.069 0.000 1.073 263 L CA 1.472 56.237 54.840 -0.125 0.000 0.748 263 L CB -0.656 41.326 42.059 -0.128 0.000 0.891 263 L HN 0.235 nan 8.230 nan 0.000 0.431 264 R N 0.619 121.088 120.500 -0.051 0.000 2.083 264 R HA -0.179 4.161 4.340 0.001 0.000 0.237 264 R C 2.329 178.609 176.300 -0.035 0.000 1.137 264 R CA 1.673 57.753 56.100 -0.033 0.000 0.951 264 R CB -0.259 30.028 30.300 -0.021 0.000 0.851 264 R HN 0.293 nan 8.270 nan 0.000 0.434 265 I N 0.858 121.405 120.570 -0.038 0.000 2.226 265 I HA -0.313 3.857 4.170 0.001 0.000 0.245 265 I C 2.247 178.339 176.117 -0.042 0.000 1.100 265 I CA 1.150 62.429 61.300 -0.036 0.000 1.374 265 I CB -0.239 37.741 38.000 -0.035 0.000 1.057 265 I HN 0.235 nan 8.210 nan 0.000 0.413 266 L N 0.204 121.397 121.223 -0.050 0.000 2.042 266 L HA -0.248 4.092 4.340 0.001 0.000 0.210 266 L C 2.479 179.324 176.870 -0.042 0.000 1.076 266 L CA 1.461 56.273 54.840 -0.047 0.000 0.749 266 L CB -0.562 41.467 42.059 -0.051 0.000 0.893 266 L HN 0.275 nan 8.230 nan 0.000 0.432 267 L N -0.648 120.549 121.223 -0.043 0.000 2.275 267 L HA -0.191 4.150 4.340 0.001 0.000 0.215 267 L C 2.355 179.201 176.870 -0.039 0.000 1.119 267 L CA 0.690 55.503 54.840 -0.044 0.000 0.790 267 L CB -0.330 41.704 42.059 -0.041 0.000 0.919 267 L HN 0.307 nan 8.230 nan 0.000 0.443 268 L N -0.690 120.513 121.223 -0.033 0.000 2.201 268 L HA -0.073 4.267 4.340 0.001 0.000 0.212 268 L C 0.698 177.552 176.870 -0.027 0.000 1.105 268 L CA 0.092 54.916 54.840 -0.027 0.000 0.775 268 L CB -0.252 41.794 42.059 -0.022 0.000 0.913 268 L HN 0.265 nan 8.230 nan 0.000 0.440 269 R N 0.480 120.962 120.500 -0.031 0.000 3.264 269 R HA -0.157 4.183 4.340 0.001 0.000 0.251 269 R C 0.233 176.521 176.300 -0.020 0.000 0.971 269 R CA 0.753 56.837 56.100 -0.027 0.000 0.658 269 R CB -2.933 27.350 30.300 -0.027 0.000 1.095 269 R HN 0.255 nan 8.270 nan 0.000 0.443 270 T N -1.469 113.072 114.554 -0.022 0.000 2.909 270 T HA 0.382 4.733 4.350 0.001 0.000 0.286 270 T C 1.006 175.699 174.700 -0.010 0.000 1.002 270 T CA -0.120 61.972 62.100 -0.013 0.000 1.074 270 T CB 1.122 69.983 68.868 -0.011 0.000 0.984 270 T HN 0.250 nan 8.240 nan 0.000 0.495 271 S N 2.429 118.132 115.700 0.004 0.000 2.557 271 S HA 0.138 4.608 4.470 0.001 0.000 0.223 271 S C 0.337 174.960 174.600 0.039 0.000 0.969 271 S CA -0.426 57.785 58.200 0.019 0.000 0.927 271 S CB -0.010 63.205 63.200 0.024 0.000 0.806 271 S HN 0.798 nan 8.310 nan 0.000 0.489 272 D N 2.658 123.077 120.400 0.031 0.000 2.382 272 D HA -0.014 4.626 4.640 0.001 0.000 0.259 272 D C 1.165 177.514 176.300 0.082 0.000 1.224 272 D CA 0.186 54.213 54.000 0.046 0.000 0.894 272 D CB 0.681 41.499 40.800 0.030 0.000 1.127 272 D HN 0.166 nan 8.370 nan 0.000 0.487 273 K N 4.113 124.588 120.400 0.125 0.000 2.147 273 K HA -0.155 4.165 4.320 0.001 0.000 0.205 273 K C 0.578 177.305 176.600 0.212 0.000 1.049 273 K CA 1.058 57.487 56.287 0.237 0.000 0.936 273 K CB 0.180 32.797 32.500 0.196 0.000 0.722 273 K HN 0.480 nan 8.250 nan 0.000 0.446 274 D N 0.809 121.277 120.400 0.114 0.000 2.194 274 D HA -0.058 4.582 4.640 0.001 0.000 0.204 274 D C 2.091 178.437 176.300 0.077 0.000 0.964 274 D CA 0.886 54.940 54.000 0.090 0.000 0.846 274 D CB 0.056 40.888 40.800 0.053 0.000 0.962 274 D HN 0.315 nan 8.370 nan 0.000 0.490 275 I N 1.312 121.916 120.570 0.057 0.000 2.252 275 I HA -0.214 3.956 4.170 0.001 0.000 0.245 275 I C 2.364 178.494 176.117 0.022 0.000 1.102 275 I CA 0.979 62.297 61.300 0.031 0.000 1.385 275 I CB -0.089 37.920 38.000 0.015 0.000 1.064 275 I HN -0.120 nan 8.210 nan 0.000 0.414 276 K N 0.404 120.816 120.400 0.020 0.000 2.097 276 K HA -0.190 4.130 4.320 0.001 0.000 0.206 276 K C 2.103 178.705 176.600 0.003 0.000 1.049 276 K CA 1.212 57.464 56.287 -0.058 0.000 0.933 276 K CB -0.261 32.113 32.500 -0.211 0.000 0.717 276 K HN 0.149 nan 8.250 nan 0.000 0.442 277 L N 2.040 123.352 121.223 0.149 0.000 2.093 277 L HA -0.149 4.191 4.340 0.001 0.000 0.208 277 L C 2.362 179.295 176.870 0.105 0.000 1.085 277 L CA 1.676 56.629 54.840 0.189 0.000 0.755 277 L CB -0.326 41.862 42.059 0.215 0.000 0.904 277 L HN 0.043 nan 8.230 nan 0.000 0.435 278 K N -0.747 119.699 120.400 0.076 0.000 2.009 278 K HA -0.254 4.067 4.320 0.001 0.000 0.210 278 K C 2.154 178.782 176.600 0.047 0.000 1.049 278 K CA 2.076 58.400 56.287 0.060 0.000 0.929 278 K CB -0.450 32.075 32.500 0.040 0.000 0.714 278 K HN 0.268 nan 8.250 nan 0.000 0.440 279 L N 1.773 123.006 121.223 0.017 0.000 2.012 279 L HA -0.153 4.188 4.340 0.001 0.000 0.210 279 L C 2.095 178.960 176.870 -0.008 0.000 1.073 279 L CA 1.619 56.455 54.840 -0.007 0.000 0.748 279 L CB -0.428 41.608 42.059 -0.039 0.000 0.891 279 L HN 0.305 nan 8.230 nan 0.000 0.431 280 I N -0.653 119.910 120.570 -0.011 0.000 2.264 280 I HA -0.296 3.874 4.170 0.001 0.000 0.248 280 I C 2.273 178.388 176.117 -0.003 0.000 1.111 280 I CA 1.007 62.295 61.300 -0.021 0.000 1.382 280 I CB -0.330 37.670 38.000 0.001 0.000 1.060 280 I HN 0.411 nan 8.210 nan 0.000 0.418 281 Q N -0.009 119.831 119.800 0.067 0.000 2.311 281 Q HA 0.015 4.355 4.340 0.001 0.000 0.203 281 Q C 2.289 178.397 176.000 0.181 0.000 0.954 281 Q CA 1.057 56.956 55.803 0.159 0.000 0.885 281 Q CB 0.054 28.978 28.738 0.309 0.000 0.963 281 Q HN 0.574 nan 8.270 nan 0.000 0.471 282 I N 0.544 121.173 120.570 0.099 0.000 2.252 282 I HA -0.245 3.925 4.170 0.001 0.000 0.245 282 I C 2.090 178.219 176.117 0.021 0.000 1.102 282 I CA 0.903 62.251 61.300 0.079 0.000 1.385 282 I CB -0.172 37.853 38.000 0.042 0.000 1.064 282 I HN 0.138 nan 8.210 nan 0.000 0.414 283 L N 0.118 121.326 121.223 -0.024 0.000 2.201 283 L HA -0.192 4.149 4.340 0.001 0.000 0.212 283 L C 2.466 179.260 176.870 -0.126 0.000 1.105 283 L CA 1.090 55.889 54.840 -0.067 0.000 0.775 283 L CB -0.608 41.414 42.059 -0.061 0.000 0.913 283 L HN 0.274 nan 8.230 nan 0.000 0.440 284 E N 0.717 120.803 120.200 -0.189 0.000 2.016 284 E HA -0.139 4.212 4.350 0.001 0.000 0.190 284 E C 1.836 178.142 176.600 -0.490 0.000 0.985 284 E CA 1.739 57.879 56.400 -0.434 0.000 0.802 284 E CB -0.125 29.122 29.700 -0.754 0.000 0.762 284 E HN 0.399 nan 8.360 nan 0.000 0.448 285 F N -0.336 119.602 119.950 -0.021 0.000 2.622 285 F HA 0.217 4.744 4.527 0.001 0.000 0.288 285 F C 2.085 177.872 175.800 -0.021 0.000 1.120 285 F CA 0.498 58.488 58.000 -0.016 0.000 1.423 285 F CB 0.214 39.213 39.000 -0.002 0.000 1.127 285 F HN 0.101 nan 8.300 nan 0.000 0.588 286 D N 0.131 120.618 120.400 0.144 0.000 2.269 286 D HA -0.091 4.550 4.640 0.001 0.000 0.220 286 D C 1.909 178.192 176.300 -0.028 0.000 0.962 286 D CA 1.880 55.936 54.000 0.094 0.000 0.884 286 D CB 0.224 41.087 40.800 0.105 0.000 1.023 286 D HN 0.307 nan 8.370 nan 0.000 0.484 287 T N -2.446 112.002 114.554 -0.177 0.000 3.022 287 T HA 0.078 4.429 4.350 0.001 0.000 0.250 287 T C 0.666 175.000 174.700 -0.611 0.000 1.060 287 T CA -0.081 61.648 62.100 -0.617 0.000 1.013 287 T CB 0.108 68.744 68.868 -0.386 0.000 0.982 287 T HN 0.049 nan 8.240 nan 0.000 0.508 288 N N 1.221 119.748 118.700 -0.287 0.000 2.725 288 N HA -0.167 4.574 4.740 0.001 0.000 0.249 288 N C 0.803 176.192 175.510 -0.202 0.000 1.103 288 N CA 0.912 53.840 53.050 -0.205 0.000 0.707 288 N CB -1.828 36.565 38.487 -0.156 0.000 1.043 288 N HN 0.472 nan 8.380 nan 0.000 0.553 289 S N 0.138 115.729 115.700 -0.182 0.000 2.402 289 S HA 0.034 4.504 4.470 0.001 0.000 0.229 289 S C 2.093 176.653 174.600 -0.066 0.000 1.021 289 S CA 0.651 58.740 58.200 -0.185 0.000 0.974 289 S CB 0.164 63.373 63.200 0.014 0.000 0.800 289 S HN 0.387 nan 8.310 nan 0.000 0.484 290 L N 1.003 122.215 121.223 -0.019 0.000 2.056 290 L HA -0.067 4.273 4.340 0.001 0.000 0.207 290 L C 2.809 179.755 176.870 0.127 0.000 1.078 290 L CA 1.204 56.115 54.840 0.118 0.000 0.749 290 L CB -0.752 41.337 42.059 0.050 0.000 0.901 290 L HN 0.314 nan 8.230 nan 0.000 0.433 291 A N -0.584 122.244 122.820 0.014 0.000 1.898 291 A HA -0.268 4.053 4.320 0.001 0.000 0.216 291 A C 2.218 179.783 177.584 -0.032 0.000 1.181 291 A CA 1.299 53.328 52.037 -0.013 0.000 0.620 291 A CB -0.878 18.104 19.000 -0.031 0.000 0.819 291 A HN 0.462 nan 8.150 nan 0.000 0.442 292 Y N 1.343 121.530 120.300 -0.188 0.000 2.165 292 Y HA -0.236 4.315 4.550 0.001 0.000 0.286 292 Y C 2.605 178.450 175.900 -0.091 0.000 1.155 292 Y CA 2.490 60.460 58.100 -0.218 0.000 1.164 292 Y CB -0.545 37.532 38.460 -0.638 0.000 0.978 292 Y HN 0.313 nan 8.280 nan 0.000 0.513 293 T N 0.541 115.129 114.554 0.056 0.000 2.737 293 T HA -0.187 4.164 4.350 0.001 0.000 0.265 293 T C 1.855 176.380 174.700 -0.292 0.000 1.038 293 T CA 1.616 63.722 62.100 0.011 0.000 1.144 293 T CB -0.278 68.690 68.868 0.167 0.000 0.866 293 T HN 0.280 nan 8.240 nan 0.000 0.434 294 K N 1.328 121.477 120.400 -0.419 0.000 2.009 294 K HA -0.180 4.140 4.320 0.001 0.000 0.210 294 K C 2.374 178.790 176.600 -0.307 0.000 1.049 294 K CA 1.519 57.483 56.287 -0.538 0.000 0.929 294 K CB -0.288 31.997 32.500 -0.358 0.000 0.714 294 K HN 0.288 nan 8.250 nan 0.000 0.440 295 N N -0.133 118.433 118.700 -0.224 0.000 2.104 295 N HA -0.209 4.532 4.740 0.001 0.000 0.190 295 N C 1.948 177.334 175.510 -0.207 0.000 1.024 295 N CA 1.279 54.212 53.050 -0.194 0.000 0.853 295 N CB -0.170 38.214 38.487 -0.172 0.000 1.008 295 N HN 0.183 nan 8.380 nan 0.000 0.424 296 F N 1.667 121.364 119.950 -0.422 0.000 2.126 296 F HA -0.083 4.445 4.527 0.001 0.000 0.299 296 F C 2.288 177.886 175.800 -0.337 0.000 1.096 296 F CA 1.143 58.902 58.000 -0.402 0.000 1.255 296 F CB -0.214 38.513 39.000 -0.455 0.000 0.997 296 F HN 0.009 nan 8.300 nan 0.000 0.479 297 I N 0.248 120.730 120.570 -0.147 0.000 2.142 297 I HA -0.380 3.791 4.170 0.001 0.000 0.240 297 I C 2.087 178.084 176.117 -0.201 0.000 1.078 297 I CA 1.421 62.602 61.300 -0.199 0.000 1.343 297 I CB -0.626 37.210 38.000 -0.274 0.000 1.046 297 I HN 0.153 nan 8.210 nan 0.000 0.405 298 N N 0.592 119.172 118.700 -0.200 0.000 2.149 298 N HA -0.226 4.514 4.740 0.001 0.000 0.188 298 N C 1.832 177.241 175.510 -0.168 0.000 1.019 298 N CA 1.309 54.261 53.050 -0.164 0.000 0.857 298 N CB -0.336 38.064 38.487 -0.146 0.000 0.997 298 N HN 0.510 nan 8.380 nan 0.000 0.426 299 Q N 0.229 119.896 119.800 -0.222 0.000 2.119 299 Q HA 0.011 4.351 4.340 0.001 0.000 0.201 299 Q C 2.169 178.021 176.000 -0.247 0.000 0.972 299 Q CA 0.774 56.430 55.803 -0.245 0.000 0.847 299 Q CB -0.044 28.489 28.738 -0.342 0.000 0.903 299 Q HN 0.354 nan 8.270 nan 0.000 0.433 300 L N -0.495 120.558 121.223 -0.283 0.000 2.056 300 L HA -0.158 4.182 4.340 0.001 0.000 0.207 300 L C 2.279 179.070 176.870 -0.133 0.000 1.078 300 L CA 0.663 55.369 54.840 -0.224 0.000 0.749 300 L CB -0.342 41.590 42.059 -0.213 0.000 0.901 300 L HN 0.073 nan 8.230 nan 0.000 0.433 301 V N 0.029 119.872 119.914 -0.118 0.000 2.407 301 V HA -0.243 3.877 4.120 0.001 0.000 0.248 301 V C 2.065 178.128 176.094 -0.051 0.000 1.055 301 V CA 1.648 63.907 62.300 -0.067 0.000 1.049 301 V CB -0.657 31.126 31.823 -0.065 0.000 0.662 301 V HN 0.482 nan 8.190 nan 0.000 0.455 302 N N -0.377 118.277 118.700 -0.077 0.000 2.453 302 N HA -0.057 4.684 4.740 0.001 0.000 0.183 302 N C 1.668 177.148 175.510 -0.050 0.000 1.041 302 N CA 1.104 54.116 53.050 -0.063 0.000 0.900 302 N CB -0.298 38.142 38.487 -0.078 0.000 0.961 302 N HN 0.455 nan 8.380 nan 0.000 0.443 303 M N -0.320 119.246 119.600 -0.057 0.000 2.229 303 M HA -0.039 4.442 4.480 0.001 0.000 0.264 303 M C 1.288 177.597 176.300 0.015 0.000 1.063 303 M CA 0.884 56.164 55.300 -0.034 0.000 1.114 303 M CB 0.118 32.686 32.600 -0.053 0.000 1.387 303 M HN 0.059 nan 8.290 nan 0.000 0.420 304 I N -0.031 120.562 120.570 0.038 0.000 2.260 304 I HA -0.168 4.002 4.170 0.001 0.000 0.237 304 I C 2.107 178.257 176.117 0.055 0.000 1.075 304 I CA 1.245 62.609 61.300 0.107 0.000 1.376 304 I CB -1.302 36.807 38.000 0.182 0.000 1.107 304 I HN 0.212 nan 8.210 nan 0.000 0.420 305 K N 1.018 121.432 120.400 0.023 0.000 2.032 305 K HA -0.188 4.132 4.320 0.001 0.000 0.218 305 K C 0.993 177.575 176.600 -0.029 0.000 1.054 305 K CA 1.553 57.829 56.287 -0.019 0.000 0.941 305 K CB -0.248 32.231 32.500 -0.035 0.000 0.720 305 K HN 0.328 nan 8.250 nan 0.000 0.449 306 N N 1.838 120.523 118.700 -0.025 0.000 3.052 306 N HA -0.006 4.735 4.740 0.001 0.000 0.302 306 N C -0.829 174.672 175.510 -0.014 0.000 1.332 306 N CA 0.202 53.236 53.050 -0.026 0.000 1.129 306 N CB 0.253 38.720 38.487 -0.032 0.000 1.436 306 N HN 0.313 nan 8.380 nan 0.000 0.536 333 I N 2.633 123.321 120.570 0.198 0.000 2.053 333 I HA -0.384 3.786 4.170 0.001 0.000 0.236 333 I C 2.471 178.725 176.117 0.228 0.000 1.038 333 I CA 2.304 63.726 61.300 0.204 0.000 1.304 333 I CB -0.263 37.893 38.000 0.259 0.000 1.023 333 I HN 0.796 nan 8.210 nan 0.000 0.395 334 I N 1.238 121.985 120.570 0.295 0.000 2.830 334 I HA -0.362 3.809 4.170 0.001 0.000 0.271 334 I C 1.287 177.510 176.117 0.177 0.000 1.231 334 I CA 1.511 62.952 61.300 0.235 0.000 1.444 334 I CB -0.408 37.754 38.000 0.270 0.000 1.122 334 I HN 0.360 nan 8.210 nan 0.000 0.477 335 D N -0.386 120.121 120.400 0.179 0.000 2.323 335 D HA -0.097 4.544 4.640 0.001 0.000 0.209 335 D C 0.882 177.297 176.300 0.191 0.000 0.973 335 D CA 0.484 54.572 54.000 0.148 0.000 0.874 335 D CB -0.208 40.672 40.800 0.133 0.000 0.930 335 D HN 0.481 nan 8.370 nan 0.000 0.521 336 H N 0.000 119.114 119.070 0.073 0.000 2.539 336 H HA 0.000 4.556 4.556 0.001 0.000 0.296 336 H CA 0.000 56.071 56.048 0.038 0.000 1.023 336 H CB 0.000 29.782 29.762 0.033 0.000 1.292 336 H HN 0.000 nan 8.280 nan 0.000 0.496