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 1iq4_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNRLKEKYLN EVVPALMSKF NYKSIMQVPK IEKIVINMGV GDAVQNPKAL DATA SEQUENCE DSAVEELTLI AGQRPVVTRA KKSIAGFRLR QGMPIGAKVT LRGERMYEFL DATA SEQUENCE DKLISVSLPR ARDFRGVSKK SFDGRGNYTL GIKEQLIFPE IDYDKVNKVR DATA SEQUENCE GMDIVIVTTA NTDEEARELL ALLGMPFQK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 N N 1.949 120.627 118.700 -0.035 0.000 2.498 2 N HA 0.309 5.054 4.740 0.009 0.000 0.287 2 N C 0.427 175.892 175.510 -0.076 0.000 1.097 2 N CA -0.005 53.025 53.050 -0.034 0.000 0.973 2 N CB 1.587 40.075 38.487 0.001 0.000 1.153 2 N HN 0.844 nan 8.380 nan 0.000 0.472 3 R N 2.558 123.034 120.500 -0.040 0.000 2.133 3 R HA -0.178 4.167 4.340 0.009 0.000 0.247 3 R C 1.402 177.661 176.300 -0.069 0.000 1.151 3 R CA 1.421 57.497 56.100 -0.041 0.000 0.971 3 R CB -0.170 30.122 30.300 -0.014 0.000 0.866 3 R HN 0.576 nan 8.270 nan 0.000 0.447 4 L N 1.292 122.462 121.223 -0.088 0.000 2.131 4 L HA -0.029 4.316 4.340 0.009 0.000 0.206 4 L C 2.405 179.043 176.870 -0.386 0.000 1.087 4 L CA 1.713 56.486 54.840 -0.111 0.000 0.767 4 L CB -0.457 41.644 42.059 0.070 0.000 0.917 4 L HN 0.126 nan 8.230 nan 0.000 0.441 5 K N -0.413 119.545 120.400 -0.737 0.000 2.097 5 K HA -0.184 4.141 4.320 0.009 0.000 0.206 5 K C 1.848 178.281 176.600 -0.279 0.000 1.049 5 K CA 1.554 57.301 56.287 -0.899 0.000 0.933 5 K CB -0.017 32.057 32.500 -0.710 0.000 0.717 5 K HN 0.407 nan 8.250 nan 0.000 0.442 6 E N 0.415 120.505 120.200 -0.183 0.000 2.110 6 E HA -0.223 4.132 4.350 0.009 0.000 0.193 6 E C 1.947 178.511 176.600 -0.060 0.000 0.988 6 E CA 1.137 57.484 56.400 -0.089 0.000 0.804 6 E CB 0.032 29.694 29.700 -0.065 0.000 0.745 6 E HN 0.280 nan 8.360 nan 0.000 0.458 7 K N 0.316 120.686 120.400 -0.051 0.000 2.103 7 K HA -0.185 4.140 4.320 0.009 0.000 0.204 7 K C 2.155 178.773 176.600 0.029 0.000 1.052 7 K CA 0.882 57.166 56.287 -0.006 0.000 0.945 7 K CB -0.130 32.380 32.500 0.016 0.000 0.722 7 K HN 0.084 nan 8.250 nan 0.000 0.443 8 Y N 1.664 121.921 120.300 -0.071 0.000 2.145 8 Y HA -0.189 4.366 4.550 0.008 0.000 0.286 8 Y C 1.631 177.522 175.900 -0.014 0.000 1.145 8 Y CA 1.558 59.650 58.100 -0.014 0.000 1.148 8 Y CB -0.290 38.182 38.460 0.020 0.000 0.981 8 Y HN -0.021 nan 8.280 nan 0.000 0.507 9 L N 0.096 121.212 121.223 -0.178 0.000 1.988 9 L HA -0.216 4.129 4.340 0.009 0.000 0.207 9 L C 1.787 178.552 176.870 -0.175 0.000 1.071 9 L CA 1.598 56.294 54.840 -0.239 0.000 0.744 9 L CB -0.723 41.288 42.059 -0.080 0.000 0.893 9 L HN 0.202 nan 8.230 nan 0.000 0.433 10 N N -0.369 118.271 118.700 -0.099 0.000 2.521 10 N HA -0.069 4.676 4.740 0.009 0.000 0.188 10 N C 0.991 176.466 175.510 -0.059 0.000 1.146 10 N CA 0.669 53.678 53.050 -0.068 0.000 0.893 10 N CB 0.396 38.857 38.487 -0.044 0.000 0.975 10 N HN 0.539 nan 8.380 nan 0.000 0.451 11 E N -1.168 118.990 120.200 -0.070 0.000 3.001 11 E HA 0.127 4.482 4.350 0.009 0.000 0.211 11 E C 1.329 177.905 176.600 -0.039 0.000 1.026 11 E CA 0.010 56.387 56.400 -0.038 0.000 1.614 11 E CB 0.343 30.038 29.700 -0.008 0.000 1.672 11 E HN -0.086 nan 8.360 nan 0.000 0.869 12 V N 1.691 121.572 119.914 -0.055 0.000 2.379 12 V HA -0.168 3.957 4.120 0.009 0.000 0.245 12 V C 2.307 178.341 176.094 -0.100 0.000 1.044 12 V CA 1.261 63.546 62.300 -0.025 0.000 1.036 12 V CB -0.155 31.725 31.823 0.096 0.000 0.664 12 V HN 0.068 nan 8.190 nan 0.000 0.453 13 V N 0.436 120.178 119.914 -0.286 0.000 2.255 13 V HA -0.187 3.938 4.120 0.009 0.000 0.247 13 V C 0.176 176.219 176.094 -0.085 0.000 1.051 13 V CA 2.643 64.784 62.300 -0.264 0.000 1.018 13 V CB -1.986 29.607 31.823 -0.383 0.000 0.641 13 V HN 0.496 nan 8.190 nan 0.000 0.445 14 P HA -0.206 nan 4.420 nan 0.000 0.214 14 P C 1.781 179.094 177.300 0.022 0.000 1.163 14 P CA 2.319 65.409 63.100 -0.017 0.000 0.889 14 P CB -0.233 31.452 31.700 -0.025 0.000 0.790 15 A N -0.606 122.229 122.820 0.024 0.000 1.883 15 A HA -0.209 4.116 4.320 0.009 0.000 0.217 15 A C 2.268 179.919 177.584 0.112 0.000 1.186 15 A CA 1.747 53.820 52.037 0.060 0.000 0.624 15 A CB -1.782 17.253 19.000 0.058 0.000 0.822 15 A HN 0.106 nan 8.150 nan 0.000 0.444 16 L N -1.065 120.218 121.223 0.101 0.000 2.079 16 L HA -0.241 4.104 4.340 0.009 0.000 0.210 16 L C 2.900 179.912 176.870 0.236 0.000 1.081 16 L CA 1.073 56.000 54.840 0.145 0.000 0.752 16 L CB -0.545 41.564 42.059 0.084 0.000 0.896 16 L HN 0.403 nan 8.230 nan 0.000 0.433 17 M N -0.003 119.704 119.600 0.178 0.000 2.091 17 M HA -0.141 4.344 4.480 0.009 0.000 0.259 17 M C 2.089 178.449 176.300 0.100 0.000 1.076 17 M CA 1.900 57.299 55.300 0.164 0.000 1.111 17 M CB -1.281 31.378 32.600 0.099 0.000 1.291 17 M HN 0.336 nan 8.290 nan 0.000 0.417 18 S N -0.057 115.687 115.700 0.073 0.000 3.120 18 S HA 0.073 4.548 4.470 0.009 0.000 0.259 18 S C 0.930 175.555 174.600 0.042 0.000 1.191 18 S CA 0.322 58.546 58.200 0.040 0.000 1.257 18 S CB -0.373 62.843 63.200 0.027 0.000 0.964 18 S HN 0.539 nan 8.310 nan 0.000 0.473 19 K N -0.742 119.703 120.400 0.076 0.000 2.570 19 K HA 0.289 4.615 4.320 0.009 0.000 0.201 19 K C -0.423 176.114 176.600 -0.104 0.000 1.730 19 K CA 0.040 56.356 56.287 0.048 0.000 1.034 19 K CB 0.520 33.146 32.500 0.210 0.000 1.471 19 K HN 0.363 nan 8.250 nan 0.000 0.608 20 F N 0.284 120.073 119.950 -0.269 0.000 2.925 20 F HA 0.300 4.831 4.527 0.007 0.000 0.355 20 F C 0.558 175.985 175.800 -0.622 0.000 1.073 20 F CA -0.116 57.569 58.000 -0.526 0.000 1.127 20 F CB 0.606 39.061 39.000 -0.908 0.000 1.123 20 F HN -0.037 nan 8.300 nan 0.000 0.551 21 N N -0.601 117.984 118.700 -0.193 0.000 3.921 21 N HA -0.311 4.435 4.740 0.009 0.000 0.223 21 N C -0.684 174.831 175.510 0.009 0.000 0.286 21 N CA 1.966 54.959 53.050 -0.095 0.000 2.641 21 N CB -0.984 37.451 38.487 -0.087 0.000 1.423 21 N HN 0.254 nan 8.380 nan 0.000 0.343 22 Y N 0.030 120.383 120.300 0.088 0.000 2.535 22 Y HA -0.295 4.260 4.550 0.007 0.000 0.023 22 Y C 1.399 177.324 175.900 0.042 0.000 1.731 22 Y CA 0.818 58.957 58.100 0.065 0.000 1.399 22 Y CB -0.271 38.223 38.460 0.057 0.000 2.046 22 Y HN 0.429 nan 8.280 nan 0.000 0.258 23 K N 1.328 121.854 120.400 0.211 0.000 2.020 23 K HA -0.150 4.176 4.320 0.009 0.000 0.212 23 K C 0.763 177.423 176.600 0.099 0.000 1.050 23 K CA 1.913 58.269 56.287 0.116 0.000 0.929 23 K CB 0.006 32.556 32.500 0.084 0.000 0.714 23 K HN 0.636 nan 8.250 nan 0.000 0.443 24 S N -2.186 113.571 115.700 0.094 0.000 2.790 24 S HA 0.236 4.712 4.470 0.009 0.000 0.292 24 S C 0.874 175.498 174.600 0.041 0.000 1.197 24 S CA -0.864 57.373 58.200 0.062 0.000 0.851 24 S CB 0.312 63.533 63.200 0.036 0.000 1.217 24 S HN -0.013 nan 8.310 nan 0.000 0.526 25 I N 0.835 121.416 120.570 0.018 0.000 2.423 25 I HA -0.132 4.043 4.170 0.009 0.000 0.254 25 I C 2.400 178.500 176.117 -0.028 0.000 1.151 25 I CA 1.670 62.964 61.300 -0.009 0.000 1.421 25 I CB -1.300 36.695 38.000 -0.009 0.000 1.079 25 I HN 0.772 nan 8.210 nan 0.000 0.431 26 M N 0.212 119.803 119.600 -0.016 0.000 2.279 26 M HA -0.249 4.236 4.480 0.009 0.000 0.264 26 M C 1.800 178.063 176.300 -0.062 0.000 1.062 26 M CA 1.723 57.010 55.300 -0.022 0.000 1.099 26 M CB 0.043 32.641 32.600 -0.004 0.000 1.394 26 M HN 0.112 nan 8.290 nan 0.000 0.426 27 Q N -0.503 119.237 119.800 -0.099 0.000 2.408 27 Q HA 0.180 4.525 4.340 0.009 0.000 0.205 27 Q C -0.055 175.619 176.000 -0.543 0.000 0.919 27 Q CA 0.164 55.845 55.803 -0.204 0.000 0.932 27 Q CB 0.347 29.036 28.738 -0.082 0.000 1.058 27 Q HN 0.294 nan 8.270 nan 0.000 0.517 28 V N 3.192 122.817 119.914 -0.482 0.000 2.585 28 V HA 0.096 4.221 4.120 0.009 0.000 0.296 28 V C -2.087 173.821 176.094 -0.310 0.000 1.035 28 V CA -1.319 60.626 62.300 -0.593 0.000 1.084 28 V CB 0.364 32.060 31.823 -0.210 0.000 0.953 28 V HN 0.106 nan 8.190 nan 0.000 0.483 29 P HA 0.289 nan 4.420 nan 0.000 0.271 29 P C -0.726 176.602 177.300 0.048 0.000 1.218 29 P CA -0.306 62.726 63.100 -0.112 0.000 0.780 29 P CB 0.490 32.122 31.700 -0.114 0.000 0.901 30 K N 1.442 121.835 120.400 -0.012 0.000 2.433 30 K HA 0.598 4.923 4.320 0.009 0.000 0.252 30 K C -0.917 175.577 176.600 -0.177 0.000 1.015 30 K CA -0.978 55.217 56.287 -0.155 0.000 0.860 30 K CB 1.313 33.730 32.500 -0.139 0.000 1.359 30 K HN 0.155 nan 8.250 nan 0.000 0.452 31 I N 2.300 122.697 120.570 -0.289 0.000 2.379 31 I HA -0.002 4.173 4.170 0.009 0.000 0.290 31 I C 1.350 177.351 176.117 -0.194 0.000 1.063 31 I CA 0.017 61.196 61.300 -0.202 0.000 1.351 31 I CB 1.148 38.991 38.000 -0.262 0.000 1.410 31 I HN 0.901 nan 8.210 nan 0.000 0.505 32 E N 7.408 127.539 120.200 -0.115 0.000 2.051 32 E HA -0.062 4.293 4.350 0.009 0.000 0.189 32 E C 0.054 176.592 176.600 -0.104 0.000 0.979 32 E CA 0.905 57.250 56.400 -0.092 0.000 0.803 32 E CB 0.493 30.162 29.700 -0.052 0.000 0.761 32 E HN 0.684 nan 8.360 nan 0.000 0.451 33 K N -0.864 119.477 120.400 -0.098 0.000 2.642 33 K HA 0.400 4.725 4.320 0.009 0.000 0.290 33 K C -1.357 175.194 176.600 -0.081 0.000 1.006 33 K CA -0.716 55.511 56.287 -0.099 0.000 0.869 33 K CB 0.919 33.375 32.500 -0.074 0.000 1.499 33 K HN -0.075 nan 8.250 nan 0.000 0.403 34 I N 1.877 122.395 120.570 -0.087 0.000 2.436 34 I HA 0.324 4.500 4.170 0.009 0.000 0.289 34 I C -0.966 175.087 176.117 -0.107 0.000 1.010 34 I CA -1.331 59.934 61.300 -0.059 0.000 1.098 34 I CB 2.199 40.196 38.000 -0.005 0.000 1.266 34 I HN 0.322 nan 8.210 nan 0.000 0.434 35 V N 7.412 127.275 119.914 -0.085 0.000 2.417 35 V HA 0.461 4.586 4.120 0.009 0.000 0.291 35 V C -0.021 175.998 176.094 -0.124 0.000 1.024 35 V CA -0.442 61.792 62.300 -0.110 0.000 0.861 35 V CB 1.818 33.598 31.823 -0.072 0.000 0.985 35 V HN 0.462 nan 8.190 nan 0.000 0.436 36 I N 4.658 125.113 120.570 -0.191 0.000 2.355 36 I HA 0.434 4.609 4.170 0.009 0.000 0.288 36 I C -0.271 175.757 176.117 -0.148 0.000 0.999 36 I CA -0.289 60.889 61.300 -0.204 0.000 1.163 36 I CB 1.560 39.324 38.000 -0.392 0.000 1.316 36 I HN 0.627 nan 8.210 nan 0.000 0.454 37 N N 7.008 125.652 118.700 -0.094 0.000 2.314 37 N HA 0.643 5.388 4.740 0.009 0.000 0.304 37 N C -1.265 174.213 175.510 -0.055 0.000 1.073 37 N CA -0.643 52.363 53.050 -0.072 0.000 0.822 37 N CB 2.033 40.489 38.487 -0.053 0.000 1.280 37 N HN 0.595 nan 8.380 nan 0.000 0.489 38 M N 2.777 122.345 119.600 -0.053 0.000 2.090 38 M HA 0.468 4.954 4.480 0.009 0.000 0.277 38 M C -0.425 175.856 176.300 -0.032 0.000 0.935 38 M CA -0.674 54.604 55.300 -0.037 0.000 0.966 38 M CB 1.064 33.639 32.600 -0.042 0.000 1.635 38 M HN 0.699 nan 8.290 nan 0.000 0.446 39 G N 2.620 111.405 108.800 -0.024 0.000 2.503 39 G HA2 0.528 4.493 3.960 0.009 0.000 0.257 39 G HA3 0.528 4.493 3.960 0.009 0.000 0.257 39 G C -0.988 173.900 174.900 -0.021 0.000 1.214 39 G CA -0.378 44.708 45.100 -0.023 0.000 0.839 39 G HN 0.560 nan 8.290 nan 0.000 0.559 40 V N 1.762 121.663 119.914 -0.022 0.000 2.516 40 V HA 0.346 4.472 4.120 0.009 0.000 0.271 40 V C 1.037 177.119 176.094 -0.021 0.000 0.992 40 V CA -0.066 62.222 62.300 -0.021 0.000 0.857 40 V CB 1.026 32.835 31.823 -0.024 0.000 1.047 40 V HN 0.973 nan 8.190 nan 0.000 0.455 41 G N 1.998 110.787 108.800 -0.018 0.000 2.744 41 G HA2 -0.064 3.902 3.960 0.009 0.000 0.211 41 G HA3 -0.064 3.902 3.960 0.009 0.000 0.211 41 G C 0.630 175.518 174.900 -0.019 0.000 1.143 41 G CA 0.798 45.887 45.100 -0.019 0.000 0.788 41 G HN 0.764 nan 8.290 nan 0.000 0.534 42 D N 0.072 120.461 120.400 -0.018 0.000 2.501 42 D HA 0.361 5.006 4.640 0.009 0.000 0.226 42 D C 1.880 178.169 176.300 -0.019 0.000 1.198 42 D CA 0.288 54.278 54.000 -0.017 0.000 0.830 42 D CB 0.064 40.855 40.800 -0.015 0.000 1.014 42 D HN 0.105 nan 8.370 nan 0.000 0.496 43 A N 0.622 123.430 122.820 -0.021 0.000 1.927 43 A HA -0.178 4.147 4.320 0.009 0.000 0.220 43 A C 2.208 179.779 177.584 -0.021 0.000 1.185 43 A CA 1.801 53.825 52.037 -0.021 0.000 0.639 43 A CB -0.738 18.248 19.000 -0.024 0.000 0.820 43 A HN 0.212 nan 8.150 nan 0.000 0.451 44 V N -0.970 118.931 119.914 -0.022 0.000 2.323 44 V HA -0.214 3.911 4.120 0.009 0.000 0.244 44 V C 2.615 178.698 176.094 -0.018 0.000 1.041 44 V CA 2.188 64.475 62.300 -0.021 0.000 1.025 44 V CB -0.710 31.098 31.823 -0.025 0.000 0.656 44 V HN 0.548 nan 8.190 nan 0.000 0.451 45 Q N -0.086 119.704 119.800 -0.018 0.000 2.311 45 Q HA 0.023 4.368 4.340 0.009 0.000 0.203 45 Q C 1.092 177.084 176.000 -0.014 0.000 0.954 45 Q CA 0.831 56.625 55.803 -0.015 0.000 0.885 45 Q CB -0.095 28.634 28.738 -0.015 0.000 0.963 45 Q HN 0.569 nan 8.270 nan 0.000 0.471 46 N N -0.653 118.038 118.700 -0.015 0.000 2.765 46 N HA 0.207 4.952 4.740 0.009 0.000 0.277 46 N C -2.435 173.065 175.510 -0.016 0.000 1.750 46 N CA -1.903 51.138 53.050 -0.015 0.000 0.827 46 N CB 0.878 39.356 38.487 -0.015 0.000 1.200 46 N HN -0.155 nan 8.380 nan 0.000 0.494 47 P HA -0.176 nan 4.420 nan 0.000 0.217 47 P C 0.839 178.128 177.300 -0.018 0.000 1.151 47 P CA 1.467 64.557 63.100 -0.017 0.000 0.849 47 P CB 0.404 32.094 31.700 -0.015 0.000 0.787 48 K N -0.662 119.728 120.400 -0.017 0.000 2.147 48 K HA -0.068 4.257 4.320 0.009 0.000 0.205 48 K C 2.132 178.721 176.600 -0.020 0.000 1.049 48 K CA 1.348 57.624 56.287 -0.018 0.000 0.936 48 K CB -0.566 31.924 32.500 -0.017 0.000 0.722 48 K HN 0.076 nan 8.250 nan 0.000 0.446 49 A N 1.065 123.873 122.820 -0.019 0.000 1.930 49 A HA -0.124 4.201 4.320 0.009 0.000 0.217 49 A C 2.037 179.608 177.584 -0.022 0.000 1.175 49 A CA 1.010 53.035 52.037 -0.020 0.000 0.627 49 A CB -0.349 18.640 19.000 -0.018 0.000 0.815 49 A HN 0.225 nan 8.150 nan 0.000 0.443 50 L N 0.012 121.222 121.223 -0.022 0.000 2.072 50 L HA -0.095 4.250 4.340 0.009 0.000 0.205 50 L C 1.535 178.390 176.870 -0.026 0.000 1.079 50 L CA 2.250 57.075 54.840 -0.025 0.000 0.752 50 L CB -0.617 41.427 42.059 -0.024 0.000 0.906 50 L HN 0.310 nan 8.230 nan 0.000 0.436 51 D N -0.809 119.577 120.400 -0.024 0.000 2.117 51 D HA -0.153 4.493 4.640 0.009 0.000 0.197 51 D C 2.224 178.508 176.300 -0.026 0.000 0.987 51 D CA 1.559 55.544 54.000 -0.024 0.000 0.829 51 D CB -0.098 40.689 40.800 -0.021 0.000 0.961 51 D HN 0.333 nan 8.370 nan 0.000 0.460 52 S N 0.577 116.262 115.700 -0.025 0.000 2.368 52 S HA -0.124 4.352 4.470 0.009 0.000 0.225 52 S C 2.130 176.713 174.600 -0.028 0.000 1.030 52 S CA 1.105 59.290 58.200 -0.025 0.000 0.999 52 S CB -0.200 62.986 63.200 -0.024 0.000 0.844 52 S HN 0.373 nan 8.310 nan 0.000 0.459 53 A N 1.154 123.956 122.820 -0.029 0.000 1.902 53 A HA -0.053 4.273 4.320 0.009 0.000 0.217 53 A C 2.346 179.903 177.584 -0.045 0.000 1.181 53 A CA 1.526 53.542 52.037 -0.034 0.000 0.623 53 A CB -0.955 18.025 19.000 -0.033 0.000 0.818 53 A HN 0.335 nan 8.150 nan 0.000 0.443 54 V N 0.029 119.917 119.914 -0.043 0.000 2.287 54 V HA -0.294 3.832 4.120 0.009 0.000 0.248 54 V C 2.560 178.624 176.094 -0.049 0.000 1.053 54 V CA 2.459 64.730 62.300 -0.048 0.000 1.027 54 V CB -0.706 31.092 31.823 -0.040 0.000 0.646 54 V HN 0.807 nan 8.190 nan 0.000 0.447 55 E N 0.089 120.265 120.200 -0.040 0.000 2.051 55 E HA -0.253 4.103 4.350 0.009 0.000 0.192 55 E C 2.190 178.766 176.600 -0.041 0.000 0.991 55 E CA 1.613 57.991 56.400 -0.036 0.000 0.799 55 E CB -0.119 29.564 29.700 -0.028 0.000 0.748 55 E HN 0.697 nan 8.360 nan 0.000 0.449 56 E N 0.309 120.485 120.200 -0.040 0.000 2.110 56 E HA -0.181 4.174 4.350 0.009 0.000 0.193 56 E C 2.273 178.825 176.600 -0.081 0.000 0.988 56 E CA 0.941 57.315 56.400 -0.043 0.000 0.804 56 E CB -0.047 29.638 29.700 -0.026 0.000 0.745 56 E HN 0.345 nan 8.360 nan 0.000 0.458 57 L N 0.574 121.738 121.223 -0.097 0.000 2.093 57 L HA -0.164 4.181 4.340 0.009 0.000 0.208 57 L C 2.532 179.314 176.870 -0.146 0.000 1.085 57 L CA 1.095 55.846 54.840 -0.148 0.000 0.755 57 L CB -0.426 41.552 42.059 -0.136 0.000 0.904 57 L HN 0.166 nan 8.230 nan 0.000 0.435 58 T N 0.269 114.762 114.554 -0.101 0.000 2.708 58 T HA -0.164 4.191 4.350 0.009 0.000 0.266 58 T C 1.937 176.594 174.700 -0.072 0.000 1.037 58 T CA 1.272 63.321 62.100 -0.084 0.000 1.146 58 T CB -0.246 68.587 68.868 -0.058 0.000 0.865 58 T HN 0.192 nan 8.240 nan 0.000 0.435 59 L N 0.085 121.274 121.223 -0.057 0.000 2.083 59 L HA -0.029 4.316 4.340 0.009 0.000 0.209 59 L C 2.414 179.260 176.870 -0.039 0.000 1.083 59 L CA 1.178 55.998 54.840 -0.033 0.000 0.752 59 L CB -0.568 41.483 42.059 -0.014 0.000 0.899 59 L HN 0.264 nan 8.230 nan 0.000 0.433 60 I N -0.283 120.225 120.570 -0.103 0.000 2.286 60 I HA -0.182 3.993 4.170 0.009 0.000 0.245 60 I C 2.588 178.644 176.117 -0.102 0.000 1.104 60 I CA 1.133 62.334 61.300 -0.165 0.000 1.397 60 I CB -0.281 37.448 38.000 -0.453 0.000 1.072 60 I HN 0.154 nan 8.210 nan 0.000 0.417 61 A N -0.007 122.690 122.820 -0.205 0.000 2.132 61 A HA 0.272 4.597 4.320 0.009 0.000 0.213 61 A C 1.882 179.407 177.584 -0.099 0.000 1.154 61 A CA 0.813 52.688 52.037 -0.271 0.000 0.753 61 A CB -0.486 18.266 19.000 -0.413 0.000 0.826 61 A HN 0.544 nan 8.150 nan 0.000 0.469 62 G N -1.457 107.310 108.800 -0.055 0.000 2.143 62 G HA2 -0.255 3.711 3.960 0.009 0.000 0.248 62 G HA3 -0.255 3.711 3.960 0.009 0.000 0.248 62 G C -0.031 174.844 174.900 -0.041 0.000 0.991 62 G CA 0.664 45.752 45.100 -0.020 0.000 0.689 62 G HN 0.990 nan 8.290 nan 0.000 0.522 63 Q N -1.031 118.724 119.800 -0.076 0.000 2.386 63 Q HA 0.533 4.878 4.340 0.009 0.000 0.274 63 Q C -0.228 175.719 176.000 -0.089 0.000 1.011 63 Q CA -1.021 54.736 55.803 -0.076 0.000 0.867 63 Q CB 1.355 30.039 28.738 -0.090 0.000 1.409 63 Q HN 0.426 nan 8.270 nan 0.000 0.395 64 R N 2.869 123.327 120.500 -0.070 0.000 2.490 64 R HA 0.404 4.749 4.340 0.009 0.000 0.280 64 R C -2.029 174.223 176.300 -0.079 0.000 1.077 64 R CA -1.200 54.859 56.100 -0.069 0.000 1.065 64 R CB 0.281 30.551 30.300 -0.051 0.000 1.003 64 R HN 0.441 nan 8.270 nan 0.000 0.470 65 P HA 0.166 nan 4.420 nan 0.000 0.282 65 P C -0.772 176.489 177.300 -0.065 0.000 1.287 65 P CA -0.446 62.603 63.100 -0.084 0.000 0.792 65 P CB 0.845 32.491 31.700 -0.091 0.000 1.163 66 V N 0.616 120.493 119.914 -0.062 0.000 2.459 66 V HA 0.144 4.269 4.120 0.009 0.000 0.295 66 V C 0.465 176.531 176.094 -0.047 0.000 1.029 66 V CA -0.903 61.367 62.300 -0.049 0.000 0.874 66 V CB 1.824 33.619 31.823 -0.046 0.000 0.985 66 V HN 0.244 nan 8.190 nan 0.000 0.438 67 V N 4.308 124.199 119.914 -0.040 0.000 2.529 67 V HA 0.089 4.214 4.120 0.009 0.000 0.292 67 V C 0.780 176.853 176.094 -0.034 0.000 1.028 67 V CA 0.250 62.528 62.300 -0.037 0.000 1.074 67 V CB 1.083 32.887 31.823 -0.031 0.000 0.958 67 V HN 0.995 nan 8.190 nan 0.000 0.481 68 T N 7.502 122.035 114.554 -0.036 0.000 2.832 68 T HA 0.455 4.811 4.350 0.009 0.000 0.296 68 T C 0.081 174.763 174.700 -0.030 0.000 0.968 68 T CA -0.278 61.802 62.100 -0.033 0.000 1.107 68 T CB 0.359 69.206 68.868 -0.035 0.000 0.916 68 T HN 0.592 nan 8.240 nan 0.000 0.517 69 R N 1.175 121.658 120.500 -0.028 0.000 2.740 69 R HA 0.657 5.003 4.340 0.009 0.000 0.282 69 R C -0.308 175.976 176.300 -0.027 0.000 0.969 69 R CA -0.946 55.137 56.100 -0.027 0.000 0.918 69 R CB 1.652 31.937 30.300 -0.024 0.000 1.175 69 R HN 0.718 nan 8.270 nan 0.000 0.464 70 A N 2.185 124.987 122.820 -0.031 0.000 2.548 70 A HA -0.019 4.306 4.320 0.009 0.000 0.247 70 A C 1.342 178.909 177.584 -0.028 0.000 1.067 70 A CA 0.188 52.206 52.037 -0.032 0.000 0.757 70 A CB 0.198 19.174 19.000 -0.040 0.000 0.996 70 A HN 0.971 nan 8.150 nan 0.000 0.504 71 K N 1.947 122.333 120.400 -0.023 0.000 2.189 71 K HA -0.217 4.109 4.320 0.009 0.000 0.207 71 K C 0.536 177.126 176.600 -0.017 0.000 1.046 71 K CA 2.112 58.389 56.287 -0.017 0.000 0.928 71 K CB -0.213 32.279 32.500 -0.014 0.000 0.720 71 K HN 0.835 nan 8.250 nan 0.000 0.458 72 K N -2.718 117.666 120.400 -0.025 0.000 2.578 72 K HA 0.247 4.573 4.320 0.009 0.000 0.287 72 K C -0.724 175.842 176.600 -0.057 0.000 1.010 72 K CA -0.939 55.332 56.287 -0.027 0.000 0.889 72 K CB 1.495 33.987 32.500 -0.013 0.000 1.514 72 K HN -0.208 nan 8.250 nan 0.000 0.424 73 S N 0.518 116.175 115.700 -0.072 0.000 2.741 73 S HA 0.228 4.704 4.470 0.009 0.000 0.247 73 S C 0.246 174.785 174.600 -0.102 0.000 1.050 73 S CA -0.456 57.645 58.200 -0.165 0.000 1.025 73 S CB -0.763 62.258 63.200 -0.298 0.000 0.897 73 S HN 0.632 nan 8.310 nan 0.000 0.508 74 I N 1.470 122.023 120.570 -0.029 0.000 2.915 74 I HA -0.418 3.757 4.170 0.009 0.000 0.134 74 I C 1.151 177.310 176.117 0.071 0.000 0.903 74 I CA 1.071 62.381 61.300 0.015 0.000 2.760 74 I CB 0.022 38.023 38.000 0.002 0.000 0.716 74 I HN 0.516 nan 8.210 nan 0.000 0.351 75 A N 2.222 125.081 122.820 0.064 0.000 5.191 75 A HA -0.298 4.027 4.320 0.009 0.000 0.358 75 A C 1.241 178.900 177.584 0.126 0.000 1.605 75 A CA 2.635 54.720 52.037 0.080 0.000 0.695 75 A CB -2.274 16.774 19.000 0.079 0.000 1.519 75 A HN 2.445 nan 8.150 nan 0.000 0.415 76 G N -3.381 105.535 108.800 0.192 0.000 2.647 76 G HA2 0.478 4.443 3.960 0.009 0.000 0.271 76 G HA3 0.478 4.443 3.960 0.009 0.000 0.271 76 G C 0.134 175.290 174.900 0.428 0.000 1.300 76 G CA 0.303 45.532 45.100 0.215 0.000 0.997 76 G HN 1.750 nan 8.290 nan 0.000 0.533 77 F N -1.886 118.061 119.950 -0.004 0.000 2.423 77 F HA -0.144 4.388 4.527 0.009 0.000 0.403 77 F C 1.593 177.391 175.800 -0.004 0.000 1.142 77 F CA 0.617 58.615 58.000 -0.004 0.000 1.321 77 F CB -1.212 37.785 39.000 -0.005 0.000 1.934 77 F HN 0.644 nan 8.300 nan 0.000 0.782 78 R N 0.943 121.493 120.500 0.084 0.000 2.070 78 R HA -0.056 4.289 4.340 0.009 0.000 0.233 78 R C 1.288 177.626 176.300 0.062 0.000 1.137 78 R CA 1.564 57.698 56.100 0.058 0.000 0.945 78 R CB -0.037 30.274 30.300 0.018 0.000 0.845 78 R HN 0.404 nan 8.270 nan 0.000 0.430 79 L N 1.371 122.628 121.223 0.057 0.000 2.783 79 L HA 0.266 4.611 4.340 0.009 0.000 0.236 79 L C -0.063 176.851 176.870 0.074 0.000 1.225 79 L CA 0.116 54.986 54.840 0.050 0.000 1.026 79 L CB 0.098 42.175 42.059 0.028 0.000 1.314 79 L HN 0.013 nan 8.230 nan 0.000 0.489 80 R N 0.676 121.249 120.500 0.122 0.000 2.297 80 R HA 0.338 4.683 4.340 0.009 0.000 0.308 80 R C -0.029 176.307 176.300 0.060 0.000 1.029 80 R CA -0.102 56.079 56.100 0.135 0.000 0.929 80 R CB 0.444 30.902 30.300 0.265 0.000 1.046 80 R HN 0.247 nan 8.270 nan 0.000 0.461 81 Q N 1.618 121.438 119.800 0.032 0.000 2.354 81 Q HA 0.291 4.636 4.340 0.009 0.000 0.244 81 Q C 0.217 176.207 176.000 -0.017 0.000 0.969 81 Q CA 0.030 55.837 55.803 0.007 0.000 0.885 81 Q CB 1.115 29.854 28.738 0.002 0.000 1.241 81 Q HN 0.862 nan 8.270 nan 0.000 0.461 82 G N 1.135 109.922 108.800 -0.022 0.000 2.539 82 G HA2 0.261 4.226 3.960 0.009 0.000 0.258 82 G HA3 0.261 4.226 3.960 0.009 0.000 0.258 82 G C -0.285 174.591 174.900 -0.040 0.000 1.202 82 G CA -0.598 44.480 45.100 -0.038 0.000 0.851 82 G HN 0.623 nan 8.290 nan 0.000 0.556 83 M N 1.731 121.301 119.600 -0.050 0.000 2.245 83 M HA 0.219 4.704 4.480 0.009 0.000 0.344 83 M C -2.195 174.083 176.300 -0.036 0.000 1.170 83 M CA -1.021 54.252 55.300 -0.045 0.000 1.135 83 M CB 1.102 33.670 32.600 -0.053 0.000 1.574 83 M HN 0.107 nan 8.290 nan 0.000 0.452 84 P HA 0.135 nan 4.420 nan 0.000 0.276 84 P C -0.411 176.871 177.300 -0.029 0.000 1.235 84 P CA 0.167 63.250 63.100 -0.029 0.000 0.772 84 P CB 0.201 31.885 31.700 -0.027 0.000 0.871 85 I N -0.066 120.486 120.570 -0.029 0.000 4.160 85 I HA 0.615 4.791 4.170 0.009 0.000 0.325 85 I C 0.510 176.610 176.117 -0.028 0.000 1.455 85 I CA -0.333 60.950 61.300 -0.028 0.000 1.142 85 I CB 0.528 38.511 38.000 -0.028 0.000 1.262 85 I HN 0.457 nan 8.210 nan 0.000 0.483 86 G N 1.393 110.174 108.800 -0.030 0.000 2.350 86 G HA2 0.597 4.562 3.960 0.009 0.000 0.276 86 G HA3 0.597 4.562 3.960 0.009 0.000 0.276 86 G C -2.006 172.871 174.900 -0.038 0.000 1.313 86 G CA -0.076 45.004 45.100 -0.033 0.000 0.903 86 G HN 0.678 nan 8.290 nan 0.000 0.490 87 A N -0.680 122.113 122.820 -0.045 0.000 2.594 87 A HA 0.887 5.212 4.320 0.009 0.000 0.295 87 A C -1.024 176.520 177.584 -0.066 0.000 1.071 87 A CA -0.476 51.528 52.037 -0.054 0.000 0.685 87 A CB 1.816 20.783 19.000 -0.055 0.000 1.285 87 A HN 0.825 nan 8.150 nan 0.000 0.405 88 K N 0.577 120.932 120.400 -0.074 0.000 2.498 88 K HA 0.621 4.946 4.320 0.009 0.000 0.254 88 K C -1.530 175.005 176.600 -0.107 0.000 0.933 88 K CA -0.747 55.485 56.287 -0.091 0.000 0.806 88 K CB 2.734 35.188 32.500 -0.077 0.000 1.301 88 K HN 0.403 nan 8.250 nan 0.000 0.432 89 V N 1.813 121.640 119.914 -0.146 0.000 2.435 89 V HA 0.364 4.490 4.120 0.009 0.000 0.290 89 V C -0.385 175.608 176.094 -0.169 0.000 1.030 89 V CA -0.537 61.664 62.300 -0.165 0.000 0.881 89 V CB 1.758 33.440 31.823 -0.234 0.000 0.983 89 V HN 0.759 nan 8.190 nan 0.000 0.445 90 T N 6.678 121.151 114.554 -0.135 0.000 2.772 90 T HA 0.621 4.976 4.350 0.009 0.000 0.288 90 T C -0.384 174.240 174.700 -0.126 0.000 0.994 90 T CA -0.250 61.776 62.100 -0.124 0.000 0.951 90 T CB 0.609 69.424 68.868 -0.087 0.000 0.933 90 T HN 0.343 nan 8.240 nan 0.000 0.447 91 L N 3.846 124.981 121.223 -0.147 0.000 2.325 91 L HA 0.695 5.040 4.340 0.009 0.000 0.278 91 L C 0.456 177.263 176.870 -0.105 0.000 1.023 91 L CA -0.959 53.806 54.840 -0.126 0.000 0.811 91 L CB 1.501 43.470 42.059 -0.151 0.000 1.249 91 L HN 0.394 nan 8.230 nan 0.000 0.431 92 R N 0.442 120.893 120.500 -0.081 0.000 2.837 92 R HA 0.653 4.999 4.340 0.009 0.000 0.271 92 R C 0.287 176.555 176.300 -0.053 0.000 0.993 92 R CA -0.157 55.895 56.100 -0.081 0.000 0.931 92 R CB 1.888 32.156 30.300 -0.053 0.000 1.206 92 R HN 0.797 nan 8.270 nan 0.000 0.474 93 G N 1.512 110.281 108.800 -0.051 0.000 2.652 93 G HA2 -0.473 3.492 3.960 0.009 0.000 0.318 93 G HA3 -0.473 3.492 3.960 0.009 0.000 0.318 93 G C 0.925 175.928 174.900 0.171 0.000 1.295 93 G CA 1.080 46.222 45.100 0.070 0.000 0.999 93 G HN 0.743 nan 8.290 nan 0.000 0.548 94 E N 0.067 120.372 120.200 0.176 0.000 2.033 94 E HA -0.161 4.195 4.350 0.009 0.000 0.199 94 E C 2.727 179.417 176.600 0.150 0.000 1.011 94 E CA 2.195 58.703 56.400 0.181 0.000 0.815 94 E CB -0.220 29.541 29.700 0.102 0.000 0.755 94 E HN 0.536 nan 8.360 nan 0.000 0.451 95 R N -0.383 120.168 120.500 0.084 0.000 2.105 95 R HA -0.133 4.212 4.340 0.009 0.000 0.239 95 R C 2.602 178.954 176.300 0.086 0.000 1.135 95 R CA 1.681 57.824 56.100 0.071 0.000 0.967 95 R CB -0.375 29.939 30.300 0.024 0.000 0.861 95 R HN 0.398 nan 8.270 nan 0.000 0.442 96 M N -0.329 119.285 119.600 0.024 0.000 2.117 96 M HA -0.226 4.259 4.480 0.009 0.000 0.262 96 M C 1.393 177.690 176.300 -0.006 0.000 1.065 96 M CA 1.811 57.093 55.300 -0.030 0.000 1.114 96 M CB -0.100 32.391 32.600 -0.182 0.000 1.361 96 M HN 0.151 nan 8.290 nan 0.000 0.408 97 Y N 0.672 121.007 120.300 0.059 0.000 2.293 97 Y HA -0.172 4.383 4.550 0.009 0.000 0.291 97 Y C 2.280 178.211 175.900 0.052 0.000 1.137 97 Y CA 1.523 59.650 58.100 0.045 0.000 1.202 97 Y CB -0.174 38.301 38.460 0.026 0.000 0.990 97 Y HN 0.362 nan 8.280 nan 0.000 0.537 98 E N -0.438 119.891 120.200 0.214 0.000 2.051 98 E HA -0.242 4.113 4.350 0.009 0.000 0.192 98 E C 1.848 178.527 176.600 0.131 0.000 0.991 98 E CA 1.467 57.954 56.400 0.145 0.000 0.799 98 E CB -0.392 29.383 29.700 0.124 0.000 0.748 98 E HN 0.440 nan 8.360 nan 0.000 0.449 99 F N 1.469 121.437 119.950 0.029 0.000 2.102 99 F HA -0.172 4.360 4.527 0.008 0.000 0.298 99 F C 2.121 177.941 175.800 0.033 0.000 1.105 99 F CA 0.909 58.918 58.000 0.016 0.000 1.239 99 F CB -0.230 38.756 39.000 -0.024 0.000 0.991 99 F HN -0.019 nan 8.300 nan 0.000 0.474 100 L N 0.695 121.909 121.223 -0.014 0.000 2.083 100 L HA -0.190 4.155 4.340 0.009 0.000 0.209 100 L C 1.986 178.786 176.870 -0.117 0.000 1.083 100 L CA 2.130 56.910 54.840 -0.100 0.000 0.752 100 L CB -1.248 40.822 42.059 0.019 0.000 0.899 100 L HN 0.175 nan 8.230 nan 0.000 0.433 101 D N -0.425 119.956 120.400 -0.031 0.000 2.097 101 D HA -0.205 4.440 4.640 0.009 0.000 0.195 101 D C 2.116 178.362 176.300 -0.089 0.000 0.989 101 D CA 1.417 55.403 54.000 -0.023 0.000 0.827 101 D CB 0.089 40.903 40.800 0.023 0.000 0.966 101 D HN 0.348 nan 8.370 nan 0.000 0.456 102 K N -0.310 120.013 120.400 -0.128 0.000 2.057 102 K HA -0.128 4.197 4.320 0.009 0.000 0.206 102 K C 2.161 178.628 176.600 -0.222 0.000 1.050 102 K CA 0.556 56.757 56.287 -0.144 0.000 0.935 102 K CB -0.275 32.161 32.500 -0.107 0.000 0.715 102 K HN 0.131 nan 8.250 nan 0.000 0.439 103 L N 1.785 122.783 121.223 -0.375 0.000 2.012 103 L HA -0.181 4.164 4.340 0.009 0.000 0.210 103 L C 2.011 178.724 176.870 -0.262 0.000 1.073 103 L CA 1.600 56.224 54.840 -0.361 0.000 0.748 103 L CB -0.272 41.500 42.059 -0.477 0.000 0.891 103 L HN 0.129 nan 8.230 nan 0.000 0.431 104 I N -0.819 119.629 120.570 -0.204 0.000 2.179 104 I HA -0.245 3.931 4.170 0.009 0.000 0.242 104 I C 1.813 177.840 176.117 -0.149 0.000 1.088 104 I CA 1.637 62.844 61.300 -0.155 0.000 1.357 104 I CB -0.341 37.601 38.000 -0.096 0.000 1.051 104 I HN 0.440 nan 8.210 nan 0.000 0.409 105 S N -1.608 114.016 115.700 -0.126 0.000 2.568 105 S HA 0.297 4.772 4.470 0.009 0.000 0.232 105 S C 0.929 175.457 174.600 -0.119 0.000 0.975 105 S CA -0.365 57.774 58.200 -0.102 0.000 0.949 105 S CB 0.701 63.866 63.200 -0.057 0.000 0.829 105 S HN 0.194 nan 8.310 nan 0.000 0.479 106 V N -0.075 119.741 119.914 -0.163 0.000 3.359 106 V HA 0.101 4.226 4.120 0.009 0.000 0.204 106 V C 2.068 178.027 176.094 -0.226 0.000 1.410 106 V CA 0.828 63.035 62.300 -0.155 0.000 1.303 106 V CB -0.144 31.619 31.823 -0.100 0.000 1.198 106 V HN 0.384 nan 8.190 nan 0.000 0.531 107 S N 0.679 116.209 115.700 -0.282 0.000 2.362 107 S HA 0.051 4.526 4.470 0.009 0.000 0.221 107 S C 1.879 176.156 174.600 -0.538 0.000 1.032 107 S CA 1.307 59.240 58.200 -0.445 0.000 0.973 107 S CB -0.158 62.707 63.200 -0.559 0.000 0.849 107 S HN 0.362 nan 8.310 nan 0.000 0.465 108 L N 1.311 122.214 121.223 -0.534 0.000 2.056 108 L HA -0.038 4.308 4.340 0.009 0.000 0.207 108 L C -1.050 175.150 176.870 -1.118 0.000 1.078 108 L CA 1.132 55.534 54.840 -0.730 0.000 0.749 108 L CB -1.507 40.157 42.059 -0.659 0.000 0.901 108 L HN 0.194 nan 8.230 nan 0.000 0.433 109 P HA -0.147 nan 4.420 nan 0.000 0.228 109 P C 1.166 178.268 177.300 -0.331 0.000 1.151 109 P CA 1.141 63.874 63.100 -0.611 0.000 0.770 109 P CB -0.066 31.466 31.700 -0.280 0.000 0.786 110 R N -0.948 119.345 120.500 -0.346 0.000 2.362 110 R HA 0.319 4.665 4.340 0.009 0.000 0.227 110 R C 0.502 176.690 176.300 -0.187 0.000 0.905 110 R CA -0.150 55.822 56.100 -0.213 0.000 1.067 110 R CB 0.107 30.282 30.300 -0.208 0.000 1.078 110 R HN 0.040 nan 8.270 nan 0.000 0.516 111 A N 1.571 124.247 122.820 -0.239 0.000 2.386 111 A HA 0.176 4.501 4.320 0.009 0.000 0.246 111 A C -0.364 177.226 177.584 0.010 0.000 1.089 111 A CA -0.393 51.572 52.037 -0.120 0.000 0.790 111 A CB 0.180 19.119 19.000 -0.102 0.000 1.042 111 A HN 0.456 nan 8.150 nan 0.000 0.497 112 R N 0.144 120.657 120.500 0.023 0.000 2.442 112 R HA 0.387 4.733 4.340 0.009 0.000 0.291 112 R C -0.937 175.407 176.300 0.073 0.000 1.069 112 R CA 0.422 56.544 56.100 0.037 0.000 1.022 112 R CB -0.714 29.599 30.300 0.021 0.000 0.976 112 R HN 0.657 nan 8.270 nan 0.000 0.443 113 D N 0.452 120.889 120.400 0.062 0.000 2.686 113 D HA -0.263 4.382 4.640 0.009 0.000 0.235 113 D C -1.102 175.244 176.300 0.076 0.000 1.160 113 D CA 0.948 54.978 54.000 0.051 0.000 0.645 113 D CB -1.337 39.478 40.800 0.025 0.000 1.039 113 D HN 0.557 nan 8.370 nan 0.000 0.423 114 F N 0.762 120.696 119.950 -0.027 0.000 2.504 114 F HA 0.284 4.816 4.527 0.008 0.000 0.369 114 F C 1.188 176.979 175.800 -0.016 0.000 1.082 114 F CA -0.045 57.939 58.000 -0.027 0.000 1.216 114 F CB 0.462 39.436 39.000 -0.044 0.000 1.108 114 F HN -0.059 nan 8.300 nan 0.000 0.554 115 R N 3.876 123.852 120.500 -0.872 0.000 2.592 115 R HA 0.388 4.733 4.340 0.009 0.000 0.439 115 R C -0.170 175.633 176.300 -0.828 0.000 0.995 115 R CA -0.089 55.611 56.100 -0.667 0.000 1.141 115 R CB 0.634 30.763 30.300 -0.285 0.000 1.495 115 R HN 0.946 nan 8.270 nan 0.000 0.579 116 G N 0.686 108.490 108.800 -1.660 0.000 2.515 116 G HA2 -0.120 3.845 3.960 0.009 0.000 0.686 116 G HA3 -0.120 3.845 3.960 0.009 0.000 0.686 116 G C -0.497 174.269 174.900 -0.224 0.000 1.274 116 G CA -0.588 44.066 45.100 -0.744 0.000 0.874 116 G HN 0.172 nan 8.290 nan 0.000 0.631 117 V N -1.401 118.560 119.914 0.078 0.000 3.134 117 V HA 0.888 5.013 4.120 0.009 0.000 0.313 117 V C 1.099 177.345 176.094 0.255 0.000 1.069 117 V CA 0.115 62.519 62.300 0.173 0.000 1.048 117 V CB 1.537 33.469 31.823 0.182 0.000 1.119 117 V HN 2.123 nan 8.190 nan 0.000 0.461 118 S N 0.429 116.306 115.700 0.294 0.000 2.523 118 S HA 0.298 4.773 4.470 0.009 0.000 0.275 118 S C 0.788 175.743 174.600 0.592 0.000 1.281 118 S CA -0.412 57.987 58.200 0.332 0.000 1.050 118 S CB 0.581 63.890 63.200 0.182 0.000 0.937 118 S HN 0.808 nan 8.310 nan 0.000 0.492 119 K N 3.226 123.927 120.400 0.501 0.000 2.439 119 K HA 0.030 4.356 4.320 0.009 0.000 0.197 119 K C 1.542 178.424 176.600 0.469 0.000 1.041 119 K CA 0.802 57.328 56.287 0.400 0.000 0.970 119 K CB 0.102 32.626 32.500 0.039 0.000 0.773 119 K HN 0.580 nan 8.250 nan 0.000 0.479 120 K N 0.420 121.031 120.400 0.352 0.000 2.262 120 K HA 0.006 4.331 4.320 0.009 0.000 0.200 120 K C 0.876 177.637 176.600 0.268 0.000 1.049 120 K CA 0.630 57.090 56.287 0.287 0.000 0.979 120 K CB 0.355 32.951 32.500 0.159 0.000 0.773 120 K HN 0.011 nan 8.250 nan 0.000 0.474 121 S N 1.528 117.305 115.700 0.129 0.000 3.844 121 S HA 0.111 4.586 4.470 0.009 0.000 0.193 121 S C -0.260 174.170 174.600 -0.284 0.000 1.255 121 S CA -0.152 57.972 58.200 -0.127 0.000 1.028 121 S CB -1.028 61.964 63.200 -0.347 0.000 1.436 121 S HN 0.005 nan 8.310 nan 0.000 0.442 122 F N 1.833 121.842 119.950 0.099 0.000 2.507 122 F HA 0.349 4.879 4.527 0.005 0.000 0.327 122 F C 0.927 176.767 175.800 0.066 0.000 1.068 122 F CA -1.231 56.850 58.000 0.136 0.000 0.965 122 F CB 1.341 40.445 39.000 0.175 0.000 1.192 122 F HN 0.269 nan 8.300 nan 0.000 0.476 123 D N 0.332 120.872 120.400 0.234 0.000 2.460 123 D HA 0.151 4.796 4.640 0.009 0.000 0.229 123 D C 1.460 177.842 176.300 0.137 0.000 1.170 123 D CA 0.402 54.483 54.000 0.134 0.000 0.827 123 D CB -0.130 40.721 40.800 0.086 0.000 0.973 123 D HN 0.798 nan 8.370 nan 0.000 0.496 124 G N 1.353 110.255 108.800 0.171 0.000 2.205 124 G HA2 -0.399 3.566 3.960 0.009 0.000 0.269 124 G HA3 -0.399 3.566 3.960 0.009 0.000 0.269 124 G C 1.057 176.017 174.900 0.099 0.000 0.977 124 G CA 0.407 45.575 45.100 0.114 0.000 0.652 124 G HN 0.505 nan 8.290 nan 0.000 0.539 125 R N -0.508 120.066 120.500 0.124 0.000 2.613 125 R HA 0.429 4.774 4.340 0.009 0.000 0.361 125 R C 1.714 178.089 176.300 0.126 0.000 1.072 125 R CA 0.423 56.584 56.100 0.101 0.000 1.089 125 R CB 0.415 30.763 30.300 0.079 0.000 1.343 125 R HN 1.108 nan 8.270 nan 0.000 0.571 126 G N 1.230 110.137 108.800 0.177 0.000 2.162 126 G HA2 -0.259 3.706 3.960 0.009 0.000 0.260 126 G HA3 -0.259 3.706 3.960 0.009 0.000 0.260 126 G C -0.267 174.834 174.900 0.336 0.000 0.976 126 G CA -0.106 45.120 45.100 0.209 0.000 0.655 126 G HN 0.299 nan 8.290 nan 0.000 0.533 127 N N -0.225 118.671 118.700 0.326 0.000 2.421 127 N HA 0.511 5.256 4.740 0.009 0.000 0.285 127 N C -0.986 174.665 175.510 0.236 0.000 1.027 127 N CA -0.360 52.839 53.050 0.247 0.000 0.918 127 N CB 1.425 39.988 38.487 0.127 0.000 1.152 127 N HN 0.240 nan 8.380 nan 0.000 0.485 128 Y N 0.980 121.254 120.300 -0.042 0.000 2.330 128 Y HA 0.317 4.872 4.550 0.008 0.000 0.336 128 Y C -0.227 175.564 175.900 -0.182 0.000 1.036 128 Y CA -0.232 57.659 58.100 -0.349 0.000 1.125 128 Y CB 1.155 39.367 38.460 -0.413 0.000 1.194 128 Y HN 0.314 nan 8.280 nan 0.000 0.469 129 T N 7.506 121.686 114.554 -0.623 0.000 2.797 129 T HA 0.453 4.808 4.350 0.009 0.000 0.279 129 T C -1.581 172.786 174.700 -0.556 0.000 0.991 129 T CA -0.517 61.338 62.100 -0.408 0.000 0.979 129 T CB 0.987 69.702 68.868 -0.255 0.000 0.943 129 T HN 0.430 nan 8.240 nan 0.000 0.444 130 L N 3.407 124.473 121.223 -0.261 0.000 2.343 130 L HA 0.673 5.018 4.340 0.009 0.000 0.278 130 L C 0.355 177.192 176.870 -0.054 0.000 0.996 130 L CA -0.193 54.554 54.840 -0.155 0.000 0.831 130 L CB 1.076 43.142 42.059 0.010 0.000 1.232 130 L HN 0.794 nan 8.230 nan 0.000 0.413 131 G N 5.923 114.691 108.800 -0.054 0.000 2.353 131 G HA2 0.543 4.508 3.960 0.009 0.000 0.284 131 G HA3 0.543 4.508 3.960 0.009 0.000 0.284 131 G C -0.537 174.377 174.900 0.023 0.000 1.172 131 G CA -0.341 44.751 45.100 -0.012 0.000 0.854 131 G HN 0.554 nan 8.290 nan 0.000 0.485 132 I N 3.221 123.822 120.570 0.051 0.000 2.382 132 I HA 0.191 4.367 4.170 0.009 0.000 0.285 132 I C 0.661 176.815 176.117 0.061 0.000 1.007 132 I CA -0.928 60.415 61.300 0.072 0.000 1.142 132 I CB 2.064 40.163 38.000 0.164 0.000 1.289 132 I HN 0.387 nan 8.210 nan 0.000 0.453 133 K N 4.063 124.487 120.400 0.040 0.000 2.148 133 K HA 0.030 4.355 4.320 0.009 0.000 0.204 133 K C 0.134 176.763 176.600 0.047 0.000 1.050 133 K CA 1.171 57.480 56.287 0.037 0.000 0.942 133 K CB 0.103 32.619 32.500 0.027 0.000 0.724 133 K HN 0.608 nan 8.250 nan 0.000 0.446 134 E N 0.887 121.119 120.200 0.053 0.000 2.246 134 E HA 0.061 4.416 4.350 0.009 0.000 0.266 134 E C 0.568 177.236 176.600 0.114 0.000 0.880 134 E CA -0.334 56.108 56.400 0.069 0.000 0.762 134 E CB 1.641 31.372 29.700 0.052 0.000 1.180 134 E HN 0.006 nan 8.360 nan 0.000 0.416 135 Q N 4.044 123.936 119.800 0.154 0.000 2.364 135 Q HA -0.103 4.243 4.340 0.009 0.000 0.207 135 Q C 1.273 177.436 176.000 0.271 0.000 0.970 135 Q CA 1.158 57.121 55.803 0.267 0.000 0.888 135 Q CB -0.118 28.720 28.738 0.168 0.000 0.951 135 Q HN 0.702 nan 8.270 nan 0.000 0.469 136 L N 1.375 122.691 121.223 0.155 0.000 2.261 136 L HA -0.153 4.192 4.340 0.009 0.000 0.216 136 L C 2.581 179.484 176.870 0.056 0.000 1.114 136 L CA 1.184 56.102 54.840 0.130 0.000 0.777 136 L CB -0.906 41.234 42.059 0.137 0.000 0.910 136 L HN 0.307 nan 8.230 nan 0.000 0.440 137 I N -3.566 116.973 120.570 -0.051 0.000 2.614 137 I HA -0.139 4.037 4.170 0.009 0.000 0.258 137 I C 0.469 176.374 176.117 -0.354 0.000 1.189 137 I CA 0.574 61.718 61.300 -0.259 0.000 1.462 137 I CB -0.371 37.358 38.000 -0.452 0.000 1.092 137 I HN -0.161 nan 8.210 nan 0.000 0.442 138 F N 3.377 123.328 119.950 0.002 0.000 2.438 138 F HA 0.339 4.871 4.527 0.008 0.000 0.356 138 F C -1.026 174.780 175.800 0.009 0.000 1.099 138 F CA -2.213 55.790 58.000 0.005 0.000 1.185 138 F CB 0.241 39.266 39.000 0.043 0.000 1.115 138 F HN -0.144 nan 8.300 nan 0.000 0.526 139 P HA -0.170 nan 4.420 nan 0.000 0.225 139 P C 0.651 178.010 177.300 0.099 0.000 1.148 139 P CA 1.241 64.390 63.100 0.081 0.000 0.779 139 P CB 0.270 31.994 31.700 0.041 0.000 0.780 140 E N -0.620 119.660 120.200 0.134 0.000 2.338 140 E HA -0.012 4.343 4.350 0.009 0.000 0.197 140 E C 0.905 177.557 176.600 0.087 0.000 1.007 140 E CA 0.523 56.982 56.400 0.097 0.000 0.849 140 E CB -0.323 29.433 29.700 0.093 0.000 0.774 140 E HN 0.278 nan 8.360 nan 0.000 0.506 141 I N 1.520 122.161 120.570 0.118 0.000 2.353 141 I HA 0.142 4.317 4.170 0.009 0.000 0.293 141 I C -0.110 176.064 176.117 0.095 0.000 0.992 141 I CA -0.786 60.575 61.300 0.101 0.000 1.268 141 I CB 1.122 39.204 38.000 0.137 0.000 1.387 141 I HN -0.091 nan 8.210 nan 0.000 0.478 142 D N 4.981 125.425 120.400 0.074 0.000 2.329 142 D HA 0.042 4.688 4.640 0.009 0.000 0.232 142 D C 0.747 177.104 176.300 0.096 0.000 1.088 142 D CA -0.391 53.660 54.000 0.084 0.000 0.835 142 D CB 0.793 41.624 40.800 0.053 0.000 1.078 142 D HN 0.431 nan 8.370 nan 0.000 0.495 143 Y N 3.831 124.142 120.300 0.018 0.000 2.139 143 Y HA -0.263 4.292 4.550 0.008 0.000 0.282 143 Y C 1.289 177.196 175.900 0.012 0.000 1.179 143 Y CA 1.964 60.073 58.100 0.015 0.000 1.161 143 Y CB 0.207 38.673 38.460 0.010 0.000 0.970 143 Y HN 0.432 nan 8.280 nan 0.000 0.511 144 D N -0.231 120.185 120.400 0.027 0.000 2.350 144 D HA -0.103 4.542 4.640 0.009 0.000 0.216 144 D C 1.240 177.484 176.300 -0.093 0.000 0.968 144 D CA 0.899 54.872 54.000 -0.046 0.000 0.894 144 D CB -0.008 40.824 40.800 0.053 0.000 0.909 144 D HN 0.370 nan 8.370 nan 0.000 0.520 145 K N 0.387 120.738 120.400 -0.082 0.000 2.414 145 K HA 0.183 4.508 4.320 0.009 0.000 0.204 145 K C -0.044 176.501 176.600 -0.091 0.000 1.026 145 K CA -0.137 56.111 56.287 -0.066 0.000 1.108 145 K CB 1.690 34.174 32.500 -0.027 0.000 0.855 145 K HN -0.036 nan 8.250 nan 0.000 0.517 146 V N 3.536 123.353 119.914 -0.162 0.000 2.407 146 V HA 0.062 4.187 4.120 0.009 0.000 0.278 146 V C 0.825 176.824 176.094 -0.158 0.000 1.037 146 V CA -0.583 61.630 62.300 -0.145 0.000 0.900 146 V CB 1.346 33.077 31.823 -0.153 0.000 0.983 146 V HN 0.317 nan 8.190 nan 0.000 0.459 147 N N 3.062 121.705 118.700 -0.095 0.000 2.280 147 N HA 0.109 4.854 4.740 0.009 0.000 0.192 147 N C -0.037 175.436 175.510 -0.062 0.000 1.109 147 N CA -0.094 52.907 53.050 -0.081 0.000 0.855 147 N CB 0.474 38.928 38.487 -0.056 0.000 0.974 147 N HN 0.684 nan 8.380 nan 0.000 0.482 148 K N -0.176 120.192 120.400 -0.053 0.000 2.583 148 K HA 0.215 4.541 4.320 0.009 0.000 0.260 148 K C -1.768 174.826 176.600 -0.010 0.000 0.931 148 K CA -0.606 55.664 56.287 -0.027 0.000 0.849 148 K CB 1.985 34.474 32.500 -0.018 0.000 1.347 148 K HN -0.168 nan 8.250 nan 0.000 0.425 149 V N 4.609 124.528 119.914 0.009 0.000 2.479 149 V HA 0.241 4.366 4.120 0.009 0.000 0.281 149 V C 0.160 176.271 176.094 0.028 0.000 1.031 149 V CA 0.233 62.553 62.300 0.033 0.000 1.038 149 V CB 0.580 32.433 31.823 0.051 0.000 0.981 149 V HN 0.618 nan 8.190 nan 0.000 0.478 150 R N 3.175 123.697 120.500 0.036 0.000 2.562 150 R HA 0.623 4.968 4.340 0.009 0.000 0.298 150 R C 0.309 176.636 176.300 0.045 0.000 0.961 150 R CA -0.455 55.663 56.100 0.030 0.000 0.881 150 R CB 2.036 32.348 30.300 0.021 0.000 1.159 150 R HN 0.841 nan 8.270 nan 0.000 0.450 151 G N 2.155 110.976 108.800 0.035 0.000 2.502 151 G HA2 0.636 4.601 3.960 0.009 0.000 0.305 151 G HA3 0.636 4.601 3.960 0.009 0.000 0.305 151 G C -0.207 174.718 174.900 0.041 0.000 1.190 151 G CA -0.537 44.589 45.100 0.043 0.000 0.933 151 G HN 0.581 nan 8.290 nan 0.000 0.503 152 M N -0.560 119.073 119.600 0.054 0.000 2.880 152 M HA 0.655 5.140 4.480 0.009 0.000 0.269 152 M C -2.286 174.041 176.300 0.046 0.000 1.248 152 M CA -1.035 54.291 55.300 0.042 0.000 0.821 152 M CB 2.408 35.041 32.600 0.055 0.000 1.650 152 M HN 0.596 nan 8.290 nan 0.000 0.479 153 D N -0.149 120.265 120.400 0.025 0.000 2.661 153 D HA 0.746 5.391 4.640 0.009 0.000 0.228 153 D C -1.572 174.739 176.300 0.019 0.000 1.210 153 D CA -0.561 53.452 54.000 0.021 0.000 0.826 153 D CB 2.280 43.074 40.800 -0.011 0.000 1.542 153 D HN 0.708 nan 8.370 nan 0.000 0.447 154 I N 1.307 121.901 120.570 0.038 0.000 2.436 154 I HA 0.414 4.589 4.170 0.009 0.000 0.289 154 I C -0.941 175.191 176.117 0.025 0.000 1.010 154 I CA -1.249 60.086 61.300 0.058 0.000 1.098 154 I CB 2.154 40.261 38.000 0.179 0.000 1.266 154 I HN 0.291 nan 8.210 nan 0.000 0.434 155 V N 7.353 127.273 119.914 0.009 0.000 2.378 155 V HA 0.414 4.539 4.120 0.009 0.000 0.288 155 V C 0.073 176.190 176.094 0.038 0.000 1.016 155 V CA -0.448 61.855 62.300 0.005 0.000 0.840 155 V CB 1.708 33.522 31.823 -0.015 0.000 0.994 155 V HN 0.480 nan 8.190 nan 0.000 0.431 156 I N 5.608 126.231 120.570 0.089 0.000 2.291 156 I HA 0.272 4.447 4.170 0.009 0.000 0.290 156 I C -0.153 176.015 176.117 0.084 0.000 1.050 156 I CA -0.434 60.919 61.300 0.089 0.000 1.245 156 I CB 1.342 39.422 38.000 0.133 0.000 1.405 156 I HN 0.289 nan 8.210 nan 0.000 0.478 157 V N 5.719 125.654 119.914 0.036 0.000 2.461 157 V HA 0.289 4.414 4.120 0.009 0.000 0.275 157 V C 0.655 176.763 176.094 0.023 0.000 1.047 157 V CA -0.219 62.102 62.300 0.035 0.000 0.955 157 V CB 1.149 32.975 31.823 0.006 0.000 0.988 157 V HN 0.852 nan 8.190 nan 0.000 0.471 158 T N 0.435 115.021 114.554 0.053 0.000 2.926 158 T HA 0.403 4.758 4.350 0.009 0.000 0.289 158 T C 0.684 175.395 174.700 0.019 0.000 1.054 158 T CA 0.105 62.221 62.100 0.028 0.000 1.015 158 T CB 1.915 70.821 68.868 0.063 0.000 1.167 158 T HN 0.703 nan 8.240 nan 0.000 0.526 159 T N -1.170 113.379 114.554 -0.008 0.000 3.163 159 T HA 0.527 4.882 4.350 0.009 0.000 0.252 159 T C 0.833 175.522 174.700 -0.019 0.000 1.056 159 T CA -0.141 61.951 62.100 -0.014 0.000 0.947 159 T CB -0.586 68.264 68.868 -0.030 0.000 1.016 159 T HN 0.988 nan 8.240 nan 0.000 0.554 160 A N 1.574 124.391 122.820 -0.005 0.000 2.425 160 A HA 0.382 4.707 4.320 0.009 0.000 0.249 160 A C 1.357 178.955 177.584 0.024 0.000 1.084 160 A CA -0.585 51.447 52.037 -0.007 0.000 0.781 160 A CB 0.193 19.191 19.000 -0.002 0.000 1.019 160 A HN 0.353 nan 8.150 nan 0.000 0.490 161 N N -0.020 118.702 118.700 0.038 0.000 2.216 161 N HA -0.049 4.696 4.740 0.009 0.000 0.183 161 N C 0.402 175.944 175.510 0.053 0.000 1.017 161 N CA 1.449 54.530 53.050 0.051 0.000 0.861 161 N CB 0.128 38.657 38.487 0.070 0.000 0.986 161 N HN 0.681 nan 8.380 nan 0.000 0.428 162 T N -0.057 114.529 114.554 0.054 0.000 2.893 162 T HA 0.185 4.540 4.350 0.009 0.000 0.291 162 T C 0.091 174.774 174.700 -0.028 0.000 1.028 162 T CA -0.796 61.322 62.100 0.030 0.000 0.995 162 T CB 1.422 70.316 68.868 0.044 0.000 1.051 162 T HN -0.131 nan 8.240 nan 0.000 0.470 163 D N 1.813 122.165 120.400 -0.080 0.000 2.133 163 D HA -0.142 4.503 4.640 0.009 0.000 0.192 163 D C 1.779 177.817 176.300 -0.437 0.000 1.001 163 D CA 1.070 54.881 54.000 -0.314 0.000 0.844 163 D CB 0.026 40.645 40.800 -0.303 0.000 0.944 163 D HN 0.634 nan 8.370 nan 0.000 0.447 164 E N 0.855 120.917 120.200 -0.230 0.000 2.147 164 E HA -0.230 4.125 4.350 0.009 0.000 0.199 164 E C 1.839 178.409 176.600 -0.049 0.000 1.005 164 E CA 1.173 57.486 56.400 -0.144 0.000 0.810 164 E CB 0.020 29.706 29.700 -0.023 0.000 0.736 164 E HN 0.497 nan 8.360 nan 0.000 0.460 165 E N -0.231 119.971 120.200 0.002 0.000 2.028 165 E HA -0.086 4.269 4.350 0.009 0.000 0.190 165 E C 2.126 178.655 176.600 -0.118 0.000 0.984 165 E CA 0.811 57.185 56.400 -0.043 0.000 0.800 165 E CB -0.197 29.499 29.700 -0.008 0.000 0.758 165 E HN 0.265 nan 8.360 nan 0.000 0.448 166 A N 1.816 124.570 122.820 -0.109 0.000 1.892 166 A HA -0.300 4.025 4.320 0.009 0.000 0.218 166 A C 2.131 179.700 177.584 -0.024 0.000 1.188 166 A CA 2.127 54.152 52.037 -0.020 0.000 0.631 166 A CB -0.571 18.472 19.000 0.072 0.000 0.822 166 A HN 0.064 nan 8.150 nan 0.000 0.447 167 R N -0.247 120.057 120.500 -0.327 0.000 2.080 167 R HA -0.157 4.189 4.340 0.009 0.000 0.236 167 R C 2.085 178.336 176.300 -0.081 0.000 1.137 167 R CA 2.002 57.927 56.100 -0.292 0.000 0.943 167 R CB -0.414 29.564 30.300 -0.538 0.000 0.846 167 R HN 0.507 nan 8.270 nan 0.000 0.431 168 E N 0.484 120.650 120.200 -0.057 0.000 2.070 168 E HA -0.220 4.135 4.350 0.009 0.000 0.197 168 E C 1.950 178.580 176.600 0.051 0.000 1.004 168 E CA 1.471 57.888 56.400 0.027 0.000 0.805 168 E CB -0.643 29.101 29.700 0.072 0.000 0.744 168 E HN 0.303 nan 8.360 nan 0.000 0.451 169 L N 1.085 122.321 121.223 0.021 0.000 1.971 169 L HA -0.220 4.126 4.340 0.009 0.000 0.215 169 L C 2.361 179.315 176.870 0.140 0.000 1.072 169 L CA 1.787 56.675 54.840 0.080 0.000 0.758 169 L CB -0.875 41.223 42.059 0.066 0.000 0.889 169 L HN 0.100 nan 8.230 nan 0.000 0.433 170 L N -0.540 120.789 121.223 0.175 0.000 2.012 170 L HA -0.216 4.129 4.340 0.009 0.000 0.210 170 L C 2.749 179.778 176.870 0.265 0.000 1.073 170 L CA 1.325 56.291 54.840 0.209 0.000 0.748 170 L CB -1.264 40.959 42.059 0.273 0.000 0.891 170 L HN 0.468 nan 8.230 nan 0.000 0.431 171 A N 0.628 123.662 122.820 0.357 0.000 1.865 171 A HA -0.200 4.126 4.320 0.009 0.000 0.217 171 A C 2.260 179.956 177.584 0.188 0.000 1.191 171 A CA 1.705 53.937 52.037 0.324 0.000 0.623 171 A CB -0.889 18.227 19.000 0.194 0.000 0.826 171 A HN 0.385 nan 8.150 nan 0.000 0.444 172 L N -0.806 120.506 121.223 0.149 0.000 2.127 172 L HA -0.158 4.188 4.340 0.009 0.000 0.211 172 L C 2.377 179.320 176.870 0.122 0.000 1.089 172 L CA 0.853 55.766 54.840 0.122 0.000 0.757 172 L CB -0.528 41.598 42.059 0.112 0.000 0.899 172 L HN 0.377 nan 8.230 nan 0.000 0.434 173 L N -0.765 120.540 121.223 0.138 0.000 2.313 173 L HA 0.024 4.370 4.340 0.009 0.000 0.214 173 L C 1.528 178.452 176.870 0.090 0.000 1.119 173 L CA 0.918 55.836 54.840 0.131 0.000 0.809 173 L CB -0.194 41.954 42.059 0.148 0.000 0.933 173 L HN 0.532 nan 8.230 nan 0.000 0.449 174 G N -0.696 108.153 108.800 0.081 0.000 2.227 174 G HA2 -0.230 3.735 3.960 0.009 0.000 0.168 174 G HA3 -0.230 3.735 3.960 0.009 0.000 0.168 174 G C 0.157 175.057 174.900 0.001 0.000 1.006 174 G CA -0.168 44.962 45.100 0.049 0.000 0.684 174 G HN 0.097 nan 8.290 nan 0.000 0.489 175 M N 3.479 123.051 119.600 -0.047 0.000 2.390 175 M HA 0.343 4.828 4.480 0.009 0.000 0.353 175 M C -1.692 174.447 176.300 -0.267 0.000 1.623 175 M CA -2.033 53.109 55.300 -0.263 0.000 1.065 175 M CB 0.125 32.392 32.600 -0.555 0.000 2.025 175 M HN 0.050 nan 8.290 nan 0.000 0.461 176 P HA 0.028 nan 4.420 nan 0.000 0.249 176 P C -1.153 176.122 177.300 -0.043 0.000 1.737 176 P CA 0.259 63.361 63.100 0.003 0.000 1.128 176 P CB -0.904 30.914 31.700 0.197 0.000 1.942 177 F N 2.141 122.135 119.950 0.073 0.000 2.467 177 F HA 0.090 4.622 4.527 0.009 0.000 0.362 177 F C 1.753 177.570 175.800 0.029 0.000 1.090 177 F CA -0.302 57.740 58.000 0.070 0.000 1.202 177 F CB 0.752 39.795 39.000 0.072 0.000 1.113 177 F HN 0.274 nan 8.300 nan 0.000 0.541 178 Q N 4.822 124.727 119.800 0.176 0.000 2.300 178 Q HA 0.165 4.510 4.340 0.009 0.000 0.262 178 Q C -0.425 175.628 176.000 0.088 0.000 1.109 178 Q CA -0.591 55.239 55.803 0.045 0.000 0.905 178 Q CB 0.249 28.966 28.738 -0.035 0.000 1.280 178 Q HN 0.658 nan 8.270 nan 0.000 0.426 179 K N 0.000 120.440 120.400 0.067 0.000 2.780 179 K HA 0.000 4.325 4.320 0.009 0.000 0.191 179 K CA 0.000 56.320 56.287 0.056 0.000 0.838 179 K CB 0.000 32.531 32.500 0.052 0.000 1.064 179 K HN 0.000 nan 8.250 nan 0.000 0.543