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 2ga8_1_A DATA FIRST_RESID 2 DATA SEQUENCE VDTHKLADDV LQLLDNRIED NYRVCVILVG SPGSGKSTIA EELXQIINEK DATA SEQUENCE YHTFLSEHPN VIEVNDRLKP MVNLVDSLKT LQPNKVAEMI ENQGLFKDHV DATA SEQUENCE EDVNFQPVKY SAXXXXXEEX TAVVARGGTA NAIRIAAXXX XXXXXXXXXD DATA SEQUENCE SINIAQIVPM DGFHLSRRCL DLFKDPQTAH KRRGSPSTFD SNNFLQLCKI DATA SEQUENCE LAKTSLXKVX XXXXXXSTSS VFEKLSKTFS QTIPDIFVPG FNHALKDPTP DATA SEQUENCE DQYCISKFTR IVILEGLYLL YDQENWKKIY KTLADTGALL VYKIDIDYEA DATA SEQUENCE TEERVAKRHL QSGLVTTIAE GREKFRSNDL LNGRDIDNHL IKVDNIVHIR DATA SEQUENCE NDH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.078 176.094 -0.026 0.000 1.182 2 V CA 0.000 62.273 62.300 -0.045 0.000 1.235 2 V CB 0.000 31.778 31.823 -0.075 0.000 1.184 3 D N 4.323 124.712 120.400 -0.019 0.000 2.422 3 D HA 0.211 4.856 4.640 0.008 0.000 0.227 3 D C 1.429 177.730 176.300 0.002 0.000 1.190 3 D CA 0.543 54.553 54.000 0.017 0.000 0.905 3 D CB 1.811 42.626 40.800 0.026 0.000 1.034 3 D HN 0.922 nan 8.370 nan 0.000 0.507 4 T N 1.212 115.772 114.554 0.011 0.000 2.881 4 T HA -0.194 4.161 4.350 0.008 0.000 0.270 4 T C 1.471 176.123 174.700 -0.080 0.000 1.068 4 T CA 1.149 63.214 62.100 -0.059 0.000 1.131 4 T CB -0.297 68.527 68.868 -0.074 0.000 0.871 4 T HN 0.409 nan 8.240 nan 0.000 0.479 5 H N 0.685 119.743 119.070 -0.020 0.000 2.428 5 H HA 0.225 4.789 4.556 0.013 0.000 0.296 5 H C 2.295 177.616 175.328 -0.011 0.000 1.062 5 H CA 1.336 57.381 56.048 -0.005 0.000 1.350 5 H CB -0.059 29.707 29.762 0.006 0.000 1.403 5 H HN 0.285 nan 8.280 nan 0.000 0.533 6 K N 1.008 121.461 120.400 0.088 0.000 2.103 6 K HA -0.030 4.295 4.320 0.008 0.000 0.204 6 K C 1.823 178.425 176.600 0.003 0.000 1.052 6 K CA 0.944 57.255 56.287 0.041 0.000 0.945 6 K CB -0.451 32.065 32.500 0.027 0.000 0.722 6 K HN 0.266 nan 8.250 nan 0.000 0.443 7 L N 0.049 121.240 121.223 -0.054 0.000 2.017 7 L HA -0.136 4.209 4.340 0.008 0.000 0.208 7 L C 2.455 179.301 176.870 -0.039 0.000 1.073 7 L CA 1.382 56.157 54.840 -0.108 0.000 0.745 7 L CB -0.753 41.156 42.059 -0.251 0.000 0.894 7 L HN 0.274 nan 8.230 nan 0.000 0.432 8 A N -0.105 122.686 122.820 -0.049 0.000 1.908 8 A HA -0.248 4.077 4.320 0.008 0.000 0.218 8 A C 1.917 179.498 177.584 -0.004 0.000 1.181 8 A CA 2.073 54.092 52.037 -0.029 0.000 0.627 8 A CB -0.531 18.435 19.000 -0.056 0.000 0.818 8 A HN 0.382 nan 8.150 nan 0.000 0.445 9 D N 0.244 120.648 120.400 0.007 0.000 2.117 9 D HA -0.120 4.525 4.640 0.008 0.000 0.197 9 D C 1.319 177.618 176.300 -0.002 0.000 0.987 9 D CA 1.386 55.387 54.000 0.001 0.000 0.829 9 D CB -0.409 40.401 40.800 0.016 0.000 0.961 9 D HN 0.410 nan 8.370 nan 0.000 0.460 10 D N 0.200 120.616 120.400 0.026 0.000 2.144 10 D HA -0.083 4.562 4.640 0.008 0.000 0.200 10 D C 2.301 178.625 176.300 0.041 0.000 0.978 10 D CA 0.329 54.358 54.000 0.049 0.000 0.833 10 D CB -0.064 40.805 40.800 0.116 0.000 0.961 10 D HN 0.078 nan 8.370 nan 0.000 0.470 11 V N 1.300 121.240 119.914 0.044 0.000 2.295 11 V HA -0.198 3.927 4.120 0.008 0.000 0.246 11 V C 2.642 178.724 176.094 -0.021 0.000 1.049 11 V CA 1.087 63.404 62.300 0.029 0.000 1.024 11 V CB -0.425 31.417 31.823 0.033 0.000 0.648 11 V HN 0.196 nan 8.190 nan 0.000 0.447 12 L N -0.330 120.866 121.223 -0.045 0.000 2.141 12 L HA -0.221 4.124 4.340 0.008 0.000 0.209 12 L C 2.593 179.393 176.870 -0.117 0.000 1.094 12 L CA 1.702 56.477 54.840 -0.109 0.000 0.763 12 L CB -0.552 41.405 42.059 -0.169 0.000 0.908 12 L HN 0.433 nan 8.230 nan 0.000 0.437 13 Q N 0.265 120.019 119.800 -0.077 0.000 2.079 13 Q HA -0.238 4.107 4.340 0.008 0.000 0.200 13 Q C 2.258 178.221 176.000 -0.062 0.000 0.974 13 Q CA 1.416 57.177 55.803 -0.070 0.000 0.840 13 Q CB -0.004 28.710 28.738 -0.040 0.000 0.898 13 Q HN 0.367 nan 8.270 nan 0.000 0.430 14 L N 0.440 121.635 121.223 -0.046 0.000 2.056 14 L HA -0.104 4.241 4.340 0.008 0.000 0.207 14 L C 2.097 178.930 176.870 -0.062 0.000 1.078 14 L CA 1.335 56.149 54.840 -0.044 0.000 0.749 14 L CB -0.766 41.276 42.059 -0.028 0.000 0.901 14 L HN 0.395 nan 8.230 nan 0.000 0.433 15 L N -0.203 120.975 121.223 -0.075 0.000 2.042 15 L HA -0.236 4.109 4.340 0.008 0.000 0.210 15 L C 2.128 178.931 176.870 -0.112 0.000 1.076 15 L CA 2.315 57.096 54.840 -0.098 0.000 0.749 15 L CB -0.976 41.015 42.059 -0.112 0.000 0.893 15 L HN 0.485 nan 8.230 nan 0.000 0.432 16 D N -1.019 119.308 120.400 -0.122 0.000 2.117 16 D HA -0.212 4.433 4.640 0.008 0.000 0.197 16 D C 1.927 178.173 176.300 -0.091 0.000 0.987 16 D CA 1.660 55.586 54.000 -0.124 0.000 0.829 16 D CB -0.123 40.594 40.800 -0.139 0.000 0.961 16 D HN 0.526 nan 8.370 nan 0.000 0.460 17 N N -1.052 117.602 118.700 -0.075 0.000 2.309 17 N HA -0.058 4.687 4.740 0.008 0.000 0.182 17 N C 0.886 176.364 175.510 -0.054 0.000 1.018 17 N CA 0.449 53.465 53.050 -0.057 0.000 0.876 17 N CB 0.245 38.703 38.487 -0.047 0.000 0.972 17 N HN 0.015 nan 8.380 nan 0.000 0.434 18 R N 0.289 120.753 120.500 -0.060 0.000 2.468 18 R HA 0.133 4.478 4.340 0.008 0.000 0.280 18 R C 1.205 177.467 176.300 -0.062 0.000 0.963 18 R CA -0.237 55.831 56.100 -0.054 0.000 1.083 18 R CB -0.292 29.977 30.300 -0.051 0.000 1.200 18 R HN 0.219 nan 8.270 nan 0.000 0.541 19 I N 2.007 122.530 120.570 -0.077 0.000 2.315 19 I HA -0.268 3.907 4.170 0.008 0.000 0.251 19 I C 1.364 177.441 176.117 -0.065 0.000 1.125 19 I CA 1.859 63.104 61.300 -0.092 0.000 1.392 19 I CB 0.201 38.139 38.000 -0.103 0.000 1.065 19 I HN 0.163 nan 8.210 nan 0.000 0.424 20 E N -0.786 119.387 120.200 -0.045 0.000 2.472 20 E HA -0.037 4.318 4.350 0.008 0.000 0.196 20 E C 0.977 177.568 176.600 -0.015 0.000 1.033 20 E CA 0.377 56.761 56.400 -0.026 0.000 0.886 20 E CB 0.173 29.859 29.700 -0.023 0.000 0.944 20 E HN 0.545 nan 8.360 nan 0.000 0.492 21 D N 0.045 120.434 120.400 -0.020 0.000 2.454 21 D HA 0.087 4.732 4.640 0.008 0.000 0.219 21 D C -0.173 176.125 176.300 -0.004 0.000 1.081 21 D CA 0.376 54.368 54.000 -0.013 0.000 0.867 21 D CB 0.457 41.245 40.800 -0.021 0.000 1.054 21 D HN 0.021 nan 8.370 nan 0.000 0.500 22 N N -0.404 118.292 118.700 -0.007 0.000 2.310 22 N HA 0.105 4.850 4.740 0.008 0.000 0.292 22 N C -0.278 175.248 175.510 0.026 0.000 1.049 22 N CA -0.577 52.480 53.050 0.012 0.000 0.849 22 N CB 2.044 40.522 38.487 -0.014 0.000 1.532 22 N HN -0.193 nan 8.380 nan 0.000 0.479 23 Y N 2.338 122.610 120.300 -0.047 0.000 2.293 23 Y HA 0.052 4.607 4.550 0.009 0.000 0.291 23 Y C 0.146 176.019 175.900 -0.045 0.000 1.137 23 Y CA 1.344 59.416 58.100 -0.047 0.000 1.202 23 Y CB 0.326 38.764 38.460 -0.037 0.000 0.990 23 Y HN 0.474 nan 8.280 nan 0.000 0.537 24 R N -0.786 119.710 120.500 -0.007 0.000 2.774 24 R HA 0.613 4.958 4.340 0.008 0.000 0.272 24 R C -1.517 174.760 176.300 -0.038 0.000 1.000 24 R CA -0.820 55.241 56.100 -0.065 0.000 0.906 24 R CB 1.663 31.971 30.300 0.014 0.000 1.227 24 R HN -0.103 nan 8.270 nan 0.000 0.468 25 V N -1.763 118.121 119.914 -0.049 0.000 2.667 25 V HA 0.748 4.873 4.120 0.008 0.000 0.308 25 V C -0.368 175.715 176.094 -0.018 0.000 1.048 25 V CA -0.765 61.514 62.300 -0.036 0.000 0.928 25 V CB 1.535 33.333 31.823 -0.042 0.000 1.004 25 V HN 0.887 nan 8.190 nan 0.000 0.444 26 C N 2.868 122.159 119.300 -0.015 0.000 2.435 26 C HA 0.874 5.339 4.460 0.008 0.000 0.333 26 C C -0.021 174.979 174.990 0.016 0.000 1.202 26 C CA -0.417 58.601 59.018 0.000 0.000 1.830 26 C CB 1.369 29.104 27.740 -0.009 0.000 2.326 26 C HN 0.854 nan 8.230 nan 0.000 0.507 27 V N 3.459 123.399 119.914 0.043 0.000 2.531 27 V HA 0.486 4.610 4.120 0.008 0.000 0.301 27 V C -0.430 175.719 176.094 0.091 0.000 1.034 27 V CA -0.254 62.094 62.300 0.081 0.000 0.865 27 V CB 1.632 33.535 31.823 0.133 0.000 0.995 27 V HN 0.721 nan 8.190 nan 0.000 0.424 28 I N 5.342 125.964 120.570 0.087 0.000 2.354 28 I HA 0.466 4.641 4.170 0.008 0.000 0.292 28 I C -0.964 175.223 176.117 0.116 0.000 0.989 28 I CA -0.644 60.712 61.300 0.094 0.000 1.188 28 I CB 1.758 39.813 38.000 0.092 0.000 1.342 28 I HN 0.399 nan 8.210 nan 0.000 0.457 29 L N 8.667 129.947 121.223 0.094 0.000 2.372 29 L HA 0.572 4.916 4.340 0.008 0.000 0.273 29 L C -1.080 175.796 176.870 0.011 0.000 0.989 29 L CA -0.359 54.535 54.840 0.089 0.000 0.841 29 L CB 1.553 43.656 42.059 0.074 0.000 1.225 29 L HN 0.254 nan 8.230 nan 0.000 0.414 30 V N 4.065 123.972 119.914 -0.010 0.000 2.581 30 V HA 1.003 5.128 4.120 0.008 0.000 0.303 30 V C 0.350 176.403 176.094 -0.068 0.000 1.041 30 V CA -0.056 62.203 62.300 -0.070 0.000 0.907 30 V CB 1.612 33.389 31.823 -0.076 0.000 0.994 30 V HN 0.943 nan 8.190 nan 0.000 0.442 31 G N 1.835 110.575 108.800 -0.099 0.000 2.667 31 G HA2 0.555 4.520 3.960 0.008 0.000 0.294 31 G HA3 0.555 4.520 3.960 0.008 0.000 0.294 31 G C -0.675 174.165 174.900 -0.099 0.000 1.467 31 G CA -0.064 44.995 45.100 -0.068 0.000 0.852 31 G HN 0.880 nan 8.290 nan 0.000 0.521 32 S N 0.741 116.409 115.700 -0.054 0.000 2.634 32 S HA 0.624 5.099 4.470 0.008 0.000 0.261 32 S C -2.585 171.998 174.600 -0.028 0.000 1.271 32 S CA -1.100 57.066 58.200 -0.057 0.000 0.985 32 S CB 1.183 64.382 63.200 -0.002 0.000 0.968 32 S HN 0.353 nan 8.310 nan 0.000 0.568 33 P HA 0.220 nan 4.420 nan 0.000 0.262 33 P C 0.913 178.256 177.300 0.073 0.000 1.182 33 P CA 1.564 64.685 63.100 0.034 0.000 0.761 33 P CB -0.022 31.727 31.700 0.082 0.000 0.795 34 G N 2.654 111.476 108.800 0.037 0.000 2.148 34 G HA2 -0.306 3.659 3.960 0.008 0.000 0.254 34 G HA3 -0.306 3.659 3.960 0.008 0.000 0.254 34 G C 1.070 175.989 174.900 0.031 0.000 0.981 34 G CA 0.572 45.688 45.100 0.027 0.000 0.670 34 G HN 0.587 nan 8.290 nan 0.000 0.528 35 S N -0.812 114.904 115.700 0.028 0.000 2.489 35 S HA 0.384 4.859 4.470 0.008 0.000 0.228 35 S C 2.224 176.845 174.600 0.035 0.000 0.995 35 S CA 1.366 59.583 58.200 0.029 0.000 0.934 35 S CB 0.156 63.363 63.200 0.012 0.000 0.771 35 S HN 2.358 nan 8.310 nan 0.000 0.522 36 G N 2.340 111.161 108.800 0.035 0.000 2.141 36 G HA2 -0.321 3.644 3.960 0.008 0.000 0.231 36 G HA3 -0.321 3.644 3.960 0.008 0.000 0.231 36 G C 0.711 175.624 174.900 0.020 0.000 0.984 36 G CA 0.369 45.497 45.100 0.047 0.000 0.660 36 G HN 0.714 nan 8.290 nan 0.000 0.525 37 K N 0.217 120.618 120.400 0.001 0.000 2.097 37 K HA 0.005 4.330 4.320 0.008 0.000 0.206 37 K C 2.361 178.960 176.600 -0.001 0.000 1.049 37 K CA 1.889 58.170 56.287 -0.010 0.000 0.933 37 K CB -0.419 32.063 32.500 -0.031 0.000 0.717 37 K HN 0.449 nan 8.250 nan 0.000 0.442 38 S N 1.130 116.834 115.700 0.007 0.000 2.348 38 S HA -0.182 4.293 4.470 0.008 0.000 0.221 38 S C 2.237 176.854 174.600 0.028 0.000 1.033 38 S CA 2.229 60.444 58.200 0.024 0.000 1.010 38 S CB -0.851 62.371 63.200 0.038 0.000 0.891 38 S HN 0.689 nan 8.310 nan 0.000 0.442 39 T N 0.247 114.817 114.554 0.026 0.000 2.777 39 T HA 0.032 4.387 4.350 0.008 0.000 0.266 39 T C 1.870 176.581 174.700 0.018 0.000 1.040 39 T CA 1.363 63.479 62.100 0.027 0.000 1.141 39 T CB -0.746 68.139 68.868 0.029 0.000 0.868 39 T HN 0.455 nan 8.240 nan 0.000 0.444 40 I N 1.990 122.566 120.570 0.009 0.000 2.226 40 I HA -0.112 4.063 4.170 0.008 0.000 0.245 40 I C 3.239 179.342 176.117 -0.022 0.000 1.100 40 I CA 1.230 62.522 61.300 -0.014 0.000 1.374 40 I CB -0.639 37.342 38.000 -0.031 0.000 1.057 40 I HN 0.360 nan 8.210 nan 0.000 0.413 41 A N 0.596 123.411 122.820 -0.009 0.000 1.902 41 A HA -0.237 4.088 4.320 0.008 0.000 0.217 41 A C 2.197 179.783 177.584 0.004 0.000 1.181 41 A CA 1.816 53.851 52.037 -0.004 0.000 0.623 41 A CB -0.620 18.383 19.000 0.004 0.000 0.818 41 A HN 0.471 nan 8.150 nan 0.000 0.443 42 E N -0.196 120.015 120.200 0.018 0.000 2.051 42 E HA -0.214 4.141 4.350 0.008 0.000 0.192 42 E C 2.021 178.630 176.600 0.015 0.000 0.991 42 E CA 1.437 57.856 56.400 0.032 0.000 0.799 42 E CB -0.251 29.478 29.700 0.049 0.000 0.748 42 E HN 0.750 nan 8.360 nan 0.000 0.449 43 E N 0.770 120.970 120.200 0.001 0.000 2.077 43 E HA -0.137 4.218 4.350 0.008 0.000 0.193 43 E C 1.069 177.636 176.600 -0.055 0.000 0.989 43 E CA 0.108 56.497 56.400 -0.019 0.000 0.800 43 E CB -0.094 29.595 29.700 -0.018 0.000 0.746 43 E HN 0.045 nan 8.360 nan 0.000 0.452 47 I N 1.770 122.305 120.570 -0.060 0.000 2.163 47 I HA -0.244 3.931 4.170 0.008 0.000 0.243 47 I C 2.354 178.447 176.117 -0.039 0.000 1.085 47 I CA 1.545 62.790 61.300 -0.091 0.000 1.347 47 I CB -0.211 37.639 38.000 -0.249 0.000 1.044 47 I HN 0.135 nan 8.210 nan 0.000 0.408 48 I N 0.672 121.224 120.570 -0.030 0.000 2.179 48 I HA -0.296 3.879 4.170 0.008 0.000 0.242 48 I C 2.199 178.294 176.117 -0.038 0.000 1.088 48 I CA 1.303 62.614 61.300 0.019 0.000 1.357 48 I CB -0.549 37.461 38.000 0.017 0.000 1.051 48 I HN 0.302 nan 8.210 nan 0.000 0.409 49 N N 0.747 119.382 118.700 -0.109 0.000 2.166 49 N HA -0.175 4.570 4.740 0.008 0.000 0.186 49 N C 1.729 176.934 175.510 -0.508 0.000 1.019 49 N CA 1.231 54.103 53.050 -0.297 0.000 0.856 49 N CB -0.223 38.135 38.487 -0.215 0.000 0.993 49 N HN 0.462 nan 8.380 nan 0.000 0.426 50 E N 0.926 121.006 120.200 -0.199 0.000 2.077 50 E HA -0.101 4.254 4.350 0.008 0.000 0.193 50 E C 1.788 178.367 176.600 -0.034 0.000 0.989 50 E CA 0.942 57.305 56.400 -0.062 0.000 0.800 50 E CB 0.056 29.779 29.700 0.038 0.000 0.746 50 E HN 0.339 nan 8.360 nan 0.000 0.452 51 K N -0.047 120.352 120.400 -0.002 0.000 2.057 51 K HA -0.195 4.130 4.320 0.008 0.000 0.207 51 K C 2.100 178.610 176.600 -0.150 0.000 1.049 51 K CA 1.252 57.588 56.287 0.083 0.000 0.931 51 K CB -0.239 32.437 32.500 0.293 0.000 0.714 51 K HN 0.140 nan 8.250 nan 0.000 0.440 52 Y N 1.374 121.321 120.300 -0.587 0.000 2.200 52 Y HA -0.208 4.347 4.550 0.007 0.000 0.290 52 Y C 1.879 177.634 175.900 -0.241 0.000 1.137 52 Y CA 1.567 59.154 58.100 -0.855 0.000 1.163 52 Y CB -0.336 37.703 38.460 -0.701 0.000 0.988 52 Y HN 0.205 nan 8.280 nan 0.000 0.518 53 H N -1.997 116.984 119.070 -0.149 0.000 2.387 53 H HA -0.135 4.425 4.556 0.006 0.000 0.299 53 H C 2.032 177.286 175.328 -0.123 0.000 1.090 53 H CA 1.394 57.352 56.048 -0.150 0.000 1.332 53 H CB -0.064 29.670 29.762 -0.047 0.000 1.386 53 H HN 0.239 nan 8.280 nan 0.000 0.516 54 T N 0.932 115.525 114.554 0.066 0.000 2.788 54 T HA -0.182 4.173 4.350 0.008 0.000 0.268 54 T C 1.643 176.388 174.700 0.075 0.000 1.044 54 T CA 1.181 63.323 62.100 0.071 0.000 1.139 54 T CB -0.388 68.544 68.868 0.107 0.000 0.867 54 T HN 0.262 nan 8.240 nan 0.000 0.454 55 F N 1.912 121.797 119.950 -0.107 0.000 2.102 55 F HA -0.009 4.521 4.527 0.005 0.000 0.298 55 F C 1.843 177.629 175.800 -0.023 0.000 1.105 55 F CA 1.118 59.080 58.000 -0.064 0.000 1.239 55 F CB -0.526 38.330 39.000 -0.240 0.000 0.991 55 F HN 0.039 nan 8.300 nan 0.000 0.474 56 L N -0.383 120.672 121.223 -0.280 0.000 2.191 56 L HA -0.214 4.131 4.340 0.008 0.000 0.212 56 L C 2.761 179.509 176.870 -0.203 0.000 1.103 56 L CA 1.317 55.971 54.840 -0.311 0.000 0.769 56 L CB -1.044 40.850 42.059 -0.275 0.000 0.908 56 L HN 0.311 nan 8.230 nan 0.000 0.438 57 S N 0.298 115.918 115.700 -0.134 0.000 2.374 57 S HA -0.232 4.243 4.470 0.008 0.000 0.227 57 S C 1.633 176.152 174.600 -0.135 0.000 1.037 57 S CA 1.767 59.906 58.200 -0.101 0.000 1.024 57 S CB -0.071 63.097 63.200 -0.053 0.000 0.861 57 S HN 0.564 nan 8.310 nan 0.000 0.456 58 E N -1.132 118.962 120.200 -0.176 0.000 2.498 58 E HA 0.112 4.467 4.350 0.008 0.000 0.203 58 E C -0.420 175.819 176.600 -0.601 0.000 1.013 58 E CA 0.050 56.263 56.400 -0.311 0.000 0.927 58 E CB 0.359 29.889 29.700 -0.283 0.000 1.012 58 E HN 0.655 nan 8.360 nan 0.000 0.482 59 H N -0.576 118.252 119.070 -0.404 0.000 2.535 59 H HA 0.171 4.731 4.556 0.006 0.000 0.232 59 H C -2.070 173.090 175.328 -0.280 0.000 1.405 59 H CA -1.760 54.041 56.048 -0.410 0.000 1.224 59 H CB 0.446 29.709 29.762 -0.832 0.000 1.763 59 H HN 0.042 nan 8.280 nan 0.000 0.529 60 P HA -0.207 nan 4.420 nan 0.000 0.218 60 P C 0.404 177.685 177.300 -0.032 0.000 1.152 60 P CA 1.429 64.480 63.100 -0.082 0.000 0.857 60 P CB 0.303 31.955 31.700 -0.080 0.000 0.787 61 N N -1.833 116.865 118.700 -0.003 0.000 2.416 61 N HA 0.061 4.806 4.740 0.008 0.000 0.267 61 N C 0.902 176.462 175.510 0.082 0.000 1.294 61 N CA -0.057 53.015 53.050 0.035 0.000 0.891 61 N CB 0.596 39.098 38.487 0.025 0.000 1.238 61 N HN -0.029 nan 8.380 nan 0.000 0.508 62 V N 0.510 120.490 119.914 0.109 0.000 2.667 62 V HA 0.106 4.231 4.120 0.008 0.000 0.252 62 V C 0.874 177.112 176.094 0.240 0.000 1.065 62 V CA 0.673 63.081 62.300 0.179 0.000 1.083 62 V CB -0.031 31.934 31.823 0.237 0.000 0.692 62 V HN 0.187 nan 8.190 nan 0.000 0.468 63 I N 1.629 122.358 120.570 0.264 0.000 2.598 63 I HA 0.141 4.316 4.170 0.008 0.000 0.284 63 I C 0.091 176.394 176.117 0.310 0.000 1.140 63 I CA 0.768 62.292 61.300 0.372 0.000 1.420 63 I CB 0.161 38.379 38.000 0.363 0.000 1.387 63 I HN 0.346 nan 8.210 nan 0.000 0.553 64 E N 5.229 125.651 120.200 0.371 0.000 2.292 64 E HA 0.445 4.800 4.350 0.008 0.000 0.272 64 E C -1.438 175.362 176.600 0.333 0.000 0.881 64 E CA -0.750 55.816 56.400 0.276 0.000 0.754 64 E CB 2.950 32.766 29.700 0.193 0.000 1.201 64 E HN 0.225 nan 8.360 nan 0.000 0.425 65 V N 3.833 123.896 119.914 0.249 0.000 2.347 65 V HA 0.261 4.386 4.120 0.008 0.000 0.280 65 V C 0.099 176.277 176.094 0.140 0.000 1.021 65 V CA -0.790 61.640 62.300 0.217 0.000 0.847 65 V CB 0.910 32.818 31.823 0.141 0.000 0.990 65 V HN 0.599 nan 8.190 nan 0.000 0.444 66 N N 2.731 121.510 118.700 0.133 0.000 2.566 66 N HA 0.299 5.044 4.740 0.008 0.000 0.299 66 N C -0.077 175.463 175.510 0.049 0.000 1.277 66 N CA -0.512 52.589 53.050 0.085 0.000 0.965 66 N CB 0.472 39.008 38.487 0.083 0.000 1.142 66 N HN 0.661 nan 8.380 nan 0.000 0.596 67 D N -0.358 120.060 120.400 0.031 0.000 2.772 67 D HA -0.161 4.484 4.640 0.008 0.000 0.233 67 D C 0.860 177.162 176.300 0.003 0.000 1.143 67 D CA 0.509 54.513 54.000 0.007 0.000 0.700 67 D CB -0.878 39.913 40.800 -0.014 0.000 1.076 67 D HN 0.510 nan 8.370 nan 0.000 0.430 68 R N -0.170 120.339 120.500 0.015 0.000 2.152 68 R HA -0.016 4.329 4.340 0.008 0.000 0.232 68 R C 1.938 178.241 176.300 0.005 0.000 1.117 68 R CA 0.816 56.923 56.100 0.013 0.000 0.981 68 R CB 0.052 30.366 30.300 0.023 0.000 0.870 68 R HN 0.326 nan 8.270 nan 0.000 0.451 69 L N 0.426 121.652 121.223 0.004 0.000 2.741 69 L HA 0.194 4.539 4.340 0.008 0.000 0.237 69 L C -0.105 176.762 176.870 -0.005 0.000 1.178 69 L CA 0.007 54.847 54.840 0.001 0.000 0.973 69 L CB 0.151 42.212 42.059 0.004 0.000 1.255 69 L HN -0.019 nan 8.230 nan 0.000 0.498 70 K N 1.289 121.682 120.400 -0.011 0.000 2.156 70 K HA 0.493 4.818 4.320 0.008 0.000 0.250 70 K C -2.270 174.315 176.600 -0.025 0.000 0.955 70 K CA -1.705 54.571 56.287 -0.019 0.000 0.855 70 K CB 1.488 33.973 32.500 -0.025 0.000 1.101 70 K HN -0.178 nan 8.250 nan 0.000 0.434 71 P HA 0.142 nan 4.420 nan 0.000 0.276 71 P C -0.556 176.719 177.300 -0.041 0.000 1.244 71 P CA -0.453 62.630 63.100 -0.028 0.000 0.801 71 P CB 0.572 32.257 31.700 -0.024 0.000 1.006 72 M N 0.899 120.475 119.600 -0.040 0.000 2.249 72 M HA 0.066 4.551 4.480 0.008 0.000 0.340 72 M C 0.139 176.404 176.300 -0.057 0.000 1.166 72 M CA -0.264 55.004 55.300 -0.053 0.000 1.115 72 M CB -0.251 32.324 32.600 -0.042 0.000 1.606 72 M HN 0.077 nan 8.290 nan 0.000 0.448 73 V N 4.103 123.971 119.914 -0.077 0.000 2.540 73 V HA -0.030 4.095 4.120 0.008 0.000 0.297 73 V C 0.904 176.963 176.094 -0.058 0.000 1.024 73 V CA -0.238 62.016 62.300 -0.076 0.000 1.105 73 V CB -0.015 31.746 31.823 -0.102 0.000 0.938 73 V HN 0.734 nan 8.190 nan 0.000 0.482 74 N N 4.647 123.318 118.700 -0.048 0.000 2.406 74 N HA 0.242 4.987 4.740 0.008 0.000 0.251 74 N C 0.518 176.003 175.510 -0.041 0.000 1.069 74 N CA -0.093 52.934 53.050 -0.038 0.000 0.947 74 N CB 1.237 39.705 38.487 -0.032 0.000 1.111 74 N HN 0.633 nan 8.380 nan 0.000 0.497 75 L N 2.765 123.964 121.223 -0.039 0.000 2.354 75 L HA 0.051 4.396 4.340 0.008 0.000 0.212 75 L C 1.324 178.173 176.870 -0.035 0.000 1.091 75 L CA 0.422 55.239 54.840 -0.040 0.000 0.828 75 L CB 0.167 42.202 42.059 -0.040 0.000 0.973 75 L HN 0.425 nan 8.230 nan 0.000 0.461 76 V N -4.044 115.852 119.914 -0.030 0.000 2.909 76 V HA 0.165 4.290 4.120 0.008 0.000 0.362 76 V C 0.750 176.828 176.094 -0.027 0.000 1.356 76 V CA -0.071 62.212 62.300 -0.028 0.000 1.195 76 V CB -0.246 31.563 31.823 -0.023 0.000 1.256 76 V HN 0.268 nan 8.190 nan 0.000 0.567 77 D N 0.551 120.935 120.400 -0.028 0.000 2.219 77 D HA -0.129 4.516 4.640 0.008 0.000 0.205 77 D C 1.790 178.073 176.300 -0.029 0.000 0.970 77 D CA 1.586 55.571 54.000 -0.025 0.000 0.851 77 D CB -0.195 40.590 40.800 -0.025 0.000 0.943 77 D HN 0.431 nan 8.370 nan 0.000 0.488 78 S N -0.422 115.257 115.700 -0.035 0.000 2.522 78 S HA 0.109 4.584 4.470 0.008 0.000 0.227 78 S C 0.798 175.369 174.600 -0.049 0.000 0.986 78 S CA 0.030 58.205 58.200 -0.041 0.000 0.929 78 S CB -0.189 62.984 63.200 -0.044 0.000 0.769 78 S HN 0.270 nan 8.310 nan 0.000 0.529 79 L N 2.328 123.523 121.223 -0.046 0.000 2.357 79 L HA 0.346 4.691 4.340 0.008 0.000 0.273 79 L C 0.373 177.216 176.870 -0.046 0.000 1.080 79 L CA -0.796 54.010 54.840 -0.056 0.000 0.803 79 L CB 0.865 42.895 42.059 -0.047 0.000 1.174 79 L HN 0.125 nan 8.230 nan 0.000 0.443 80 K N 1.018 121.380 120.400 -0.063 0.000 2.237 80 K HA 0.270 4.595 4.320 0.008 0.000 0.270 80 K C -0.574 176.018 176.600 -0.013 0.000 1.015 80 K CA -0.496 55.764 56.287 -0.045 0.000 0.949 80 K CB 1.004 33.462 32.500 -0.070 0.000 0.976 80 K HN 0.427 nan 8.250 nan 0.000 0.472 81 T N 3.532 118.093 114.554 0.012 0.000 2.832 81 T HA 0.109 4.464 4.350 0.008 0.000 0.296 81 T C -0.298 174.443 174.700 0.069 0.000 0.968 81 T CA -0.607 61.525 62.100 0.054 0.000 1.107 81 T CB 0.532 69.431 68.868 0.052 0.000 0.916 81 T HN 0.474 nan 8.240 nan 0.000 0.517 82 L N 5.481 126.782 121.223 0.130 0.000 2.433 82 L HA 0.185 4.530 4.340 0.008 0.000 0.284 82 L C 0.464 177.384 176.870 0.083 0.000 1.120 82 L CA -0.125 54.788 54.840 0.121 0.000 0.879 82 L CB -0.047 42.127 42.059 0.193 0.000 1.232 82 L HN 0.501 nan 8.230 nan 0.000 0.454 83 Q N 5.906 125.739 119.800 0.055 0.000 2.369 83 Q HA -0.044 4.301 4.340 0.008 0.000 0.295 83 Q C -1.455 174.558 176.000 0.021 0.000 1.075 83 Q CA -1.053 54.773 55.803 0.038 0.000 0.941 83 Q CB 0.055 28.811 28.738 0.030 0.000 1.260 83 Q HN 0.468 nan 8.270 nan 0.000 0.417 84 P HA -0.270 nan 4.420 nan 0.000 0.218 84 P C 1.014 178.306 177.300 -0.014 0.000 1.154 84 P CA 1.825 64.925 63.100 -0.000 0.000 0.872 84 P CB 0.101 31.808 31.700 0.012 0.000 0.790 85 N N -0.634 118.066 118.700 0.000 0.000 2.120 85 N HA -0.168 4.577 4.740 0.008 0.000 0.188 85 N C 1.392 176.903 175.510 0.002 0.000 1.024 85 N CA 1.488 54.538 53.050 0.001 0.000 0.852 85 N CB -0.835 37.658 38.487 0.011 0.000 1.003 85 N HN 0.099 nan 8.380 nan 0.000 0.424 86 K N 0.786 121.196 120.400 0.017 0.000 2.148 86 K HA 0.067 4.392 4.320 0.008 0.000 0.204 86 K C 2.283 178.885 176.600 0.005 0.000 1.050 86 K CA 0.375 56.689 56.287 0.045 0.000 0.942 86 K CB -0.504 32.049 32.500 0.088 0.000 0.724 86 K HN 0.120 nan 8.250 nan 0.000 0.446 87 V N 1.645 121.513 119.914 -0.077 0.000 2.343 87 V HA -0.236 3.889 4.120 0.008 0.000 0.247 87 V C 2.490 178.478 176.094 -0.177 0.000 1.051 87 V CA 1.981 64.140 62.300 -0.235 0.000 1.036 87 V CB -0.799 30.818 31.823 -0.343 0.000 0.654 87 V HN 0.267 nan 8.190 nan 0.000 0.451 88 A N -0.420 122.339 122.820 -0.101 0.000 1.902 88 A HA -0.282 4.043 4.320 0.008 0.000 0.217 88 A C 2.292 179.839 177.584 -0.062 0.000 1.181 88 A CA 2.034 54.027 52.037 -0.072 0.000 0.623 88 A CB -0.537 18.438 19.000 -0.041 0.000 0.818 88 A HN 0.633 nan 8.150 nan 0.000 0.443 89 E N -0.578 119.597 120.200 -0.041 0.000 2.058 89 E HA -0.263 4.092 4.350 0.008 0.000 0.194 89 E C 2.059 178.625 176.600 -0.057 0.000 0.997 89 E CA 1.619 58.004 56.400 -0.025 0.000 0.801 89 E CB -0.249 29.460 29.700 0.015 0.000 0.746 89 E HN 0.669 nan 8.360 nan 0.000 0.450 90 M N 0.584 120.130 119.600 -0.091 0.000 2.080 90 M HA -0.194 4.291 4.480 0.008 0.000 0.260 90 M C 1.915 178.101 176.300 -0.190 0.000 1.068 90 M CA 1.552 56.725 55.300 -0.212 0.000 1.109 90 M CB -0.125 32.263 32.600 -0.352 0.000 1.342 90 M HN 0.167 nan 8.290 nan 0.000 0.405 91 I N 0.695 121.173 120.570 -0.153 0.000 2.226 91 I HA -0.274 3.901 4.170 0.008 0.000 0.245 91 I C 2.367 178.435 176.117 -0.081 0.000 1.100 91 I CA 1.743 62.977 61.300 -0.110 0.000 1.374 91 I CB -1.684 36.262 38.000 -0.090 0.000 1.057 91 I HN 0.544 nan 8.210 nan 0.000 0.413 92 E N 1.069 121.227 120.200 -0.069 0.000 2.153 92 E HA -0.188 4.167 4.350 0.008 0.000 0.194 92 E C 0.871 177.441 176.600 -0.050 0.000 0.988 92 E CA 0.817 57.188 56.400 -0.049 0.000 0.811 92 E CB 0.093 29.771 29.700 -0.037 0.000 0.746 92 E HN 0.418 nan 8.360 nan 0.000 0.466 93 N N 1.554 120.214 118.700 -0.066 0.000 2.466 93 N HA -0.017 4.728 4.740 0.008 0.000 0.251 93 N C -0.599 174.866 175.510 -0.076 0.000 1.164 93 N CA 0.215 53.227 53.050 -0.063 0.000 0.888 93 N CB 0.907 39.355 38.487 -0.065 0.000 1.177 93 N HN 0.131 nan 8.380 nan 0.000 0.498 94 Q N -1.006 118.753 119.800 -0.068 0.000 2.494 94 Q HA -0.186 4.159 4.340 0.008 0.000 0.266 94 Q C 0.764 176.713 176.000 -0.086 0.000 1.053 94 Q CA 1.038 56.804 55.803 -0.063 0.000 1.029 94 Q CB -2.455 26.258 28.738 -0.043 0.000 1.423 94 Q HN 0.660 nan 8.270 nan 0.000 0.516 95 G N -0.710 108.013 108.800 -0.128 0.000 2.176 95 G HA2 -0.281 3.684 3.960 0.008 0.000 0.252 95 G HA3 -0.281 3.684 3.960 0.008 0.000 0.252 95 G C -0.022 174.724 174.900 -0.257 0.000 1.024 95 G CA 0.592 45.588 45.100 -0.173 0.000 0.755 95 G HN 0.313 nan 8.290 nan 0.000 0.507 96 L N -1.609 119.438 121.223 -0.293 0.000 2.309 96 L HA 0.780 5.125 4.340 0.008 0.000 0.261 96 L C -0.385 176.242 176.870 -0.405 0.000 1.021 96 L CA -1.328 53.331 54.840 -0.300 0.000 0.823 96 L CB 1.635 43.630 42.059 -0.106 0.000 1.366 96 L HN -0.039 nan 8.230 nan 0.000 0.423 97 F N 1.036 120.964 119.950 -0.037 0.000 2.310 97 F HA 0.311 4.843 4.527 0.008 0.000 0.365 97 F C 1.188 176.933 175.800 -0.093 0.000 1.080 97 F CA -0.745 57.211 58.000 -0.073 0.000 1.187 97 F CB 0.864 39.743 39.000 -0.201 0.000 1.465 97 F HN 0.437 nan 8.300 nan 0.000 0.496 98 K N 1.002 121.438 120.400 0.061 0.000 2.077 98 K HA -0.228 4.097 4.320 0.008 0.000 0.213 98 K C 0.781 177.342 176.600 -0.066 0.000 1.051 98 K CA 2.132 58.419 56.287 0.001 0.000 0.929 98 K CB 0.102 32.598 32.500 -0.007 0.000 0.715 98 K HN 0.441 nan 8.250 nan 0.000 0.451 99 D N -0.785 119.528 120.400 -0.145 0.000 2.336 99 D HA -0.039 4.606 4.640 0.008 0.000 0.229 99 D C 0.513 176.433 176.300 -0.633 0.000 1.061 99 D CA 0.623 54.407 54.000 -0.359 0.000 0.875 99 D CB 0.262 40.808 40.800 -0.424 0.000 0.904 99 D HN 0.402 nan 8.370 nan 0.000 0.525 100 H N -0.642 118.322 119.070 -0.177 0.000 3.052 100 H HA 0.072 4.633 4.556 0.008 0.000 0.257 100 H C 2.018 177.211 175.328 -0.225 0.000 1.193 100 H CA 0.102 55.977 56.048 -0.288 0.000 1.072 100 H CB 0.712 30.036 29.762 -0.730 0.000 1.685 100 H HN -0.011 nan 8.280 nan 0.000 0.630 101 V N -0.699 119.176 119.914 -0.065 0.000 2.688 101 V HA -0.138 3.987 4.120 0.008 0.000 0.256 101 V C 1.075 177.087 176.094 -0.136 0.000 1.084 101 V CA 1.737 64.020 62.300 -0.028 0.000 1.103 101 V CB -0.196 31.651 31.823 0.039 0.000 0.688 101 V HN 0.240 nan 8.190 nan 0.000 0.480 102 E N -0.002 120.040 120.200 -0.262 0.000 2.603 102 E HA 0.159 4.514 4.350 0.008 0.000 0.211 102 E C -0.142 176.377 176.600 -0.135 0.000 0.995 102 E CA -0.015 56.175 56.400 -0.350 0.000 0.990 102 E CB 0.375 29.718 29.700 -0.595 0.000 1.036 102 E HN 0.541 nan 8.360 nan 0.000 0.475 103 D N 1.634 122.010 120.400 -0.039 0.000 2.441 103 D HA -0.007 4.638 4.640 0.008 0.000 0.221 103 D C 1.295 177.642 176.300 0.079 0.000 1.156 103 D CA -0.314 53.715 54.000 0.048 0.000 0.896 103 D CB 1.330 42.227 40.800 0.163 0.000 1.028 103 D HN -0.016 nan 8.370 nan 0.000 0.509 104 V N 1.533 121.470 119.914 0.039 0.000 3.078 104 V HA -0.055 4.070 4.120 0.008 0.000 0.265 104 V C 1.113 177.223 176.094 0.028 0.000 1.122 104 V CA 1.174 63.488 62.300 0.024 0.000 1.141 104 V CB -0.713 31.106 31.823 -0.006 0.000 0.735 104 V HN 0.462 nan 8.190 nan 0.000 0.498 105 N N -0.598 118.132 118.700 0.050 0.000 2.280 105 N HA 0.207 4.952 4.740 0.008 0.000 0.192 105 N C 0.045 175.573 175.510 0.030 0.000 1.109 105 N CA -0.255 52.810 53.050 0.026 0.000 0.855 105 N CB 0.178 38.677 38.487 0.019 0.000 0.974 105 N HN 0.558 nan 8.380 nan 0.000 0.482 106 F N 3.122 123.016 119.950 -0.092 0.000 2.533 106 F HA 0.043 4.575 4.527 0.008 0.000 0.378 106 F C 0.385 176.092 175.800 -0.155 0.000 1.070 106 F CA -0.273 57.615 58.000 -0.187 0.000 1.172 106 F CB 0.357 39.226 39.000 -0.218 0.000 1.085 106 F HN -0.071 nan 8.300 nan 0.000 0.552 107 Q N 7.674 127.058 119.800 -0.694 0.000 2.327 107 Q HA 0.267 4.612 4.340 0.008 0.000 0.254 107 Q C -2.197 173.377 176.000 -0.709 0.000 0.952 107 Q CA -1.948 53.532 55.803 -0.538 0.000 0.884 107 Q CB 0.631 29.138 28.738 -0.385 0.000 1.224 107 Q HN 0.450 nan 8.270 nan 0.000 0.422 108 P HA 0.017 nan 4.420 nan 0.000 0.269 108 P C -0.724 176.461 177.300 -0.192 0.000 1.209 108 P CA -0.066 62.926 63.100 -0.180 0.000 0.776 108 P CB 0.643 32.314 31.700 -0.048 0.000 0.876 109 V N -0.459 119.414 119.914 -0.068 0.000 3.001 109 V HA 0.767 4.892 4.120 0.008 0.000 0.314 109 V C -0.539 175.626 176.094 0.119 0.000 1.099 109 V CA -1.099 61.199 62.300 -0.005 0.000 0.989 109 V CB 2.151 33.975 31.823 0.002 0.000 1.040 109 V HN 0.573 nan 8.190 nan 0.000 0.434 110 K N 1.813 122.282 120.400 0.114 0.000 2.350 110 K HA 0.877 5.202 4.320 0.008 0.000 0.241 110 K C -1.472 175.263 176.600 0.225 0.000 0.994 110 K CA -0.787 55.557 56.287 0.096 0.000 0.839 110 K CB 2.358 34.869 32.500 0.019 0.000 1.244 110 K HN 1.228 nan 8.250 nan 0.000 0.443 111 Y N -3.155 117.176 120.300 0.053 0.000 2.638 111 Y HA 0.303 4.858 4.550 0.009 0.000 0.334 111 Y C -1.631 174.293 175.900 0.040 0.000 1.182 111 Y CA -1.167 56.962 58.100 0.047 0.000 1.102 111 Y CB 0.871 39.369 38.460 0.062 0.000 1.343 111 Y HN 0.519 nan 8.280 nan 0.000 0.463 112 S N 2.137 117.944 115.700 0.179 0.000 2.455 112 S HA 0.676 5.151 4.470 0.008 0.000 0.278 112 S C 0.279 174.974 174.600 0.159 0.000 1.216 112 S CA -0.002 58.252 58.200 0.089 0.000 1.055 112 S CB 0.396 63.647 63.200 0.084 0.000 0.939 112 S HN 0.919 nan 8.310 nan 0.000 0.494 123 A N 2.588 125.185 122.820 -0.373 0.000 2.301 123 A HA 0.855 5.180 4.320 0.008 0.000 0.312 123 A C -0.317 177.071 177.584 -0.327 0.000 1.182 123 A CA -0.589 51.195 52.037 -0.421 0.000 0.826 123 A CB 0.802 19.343 19.000 -0.765 0.000 1.134 123 A HN 0.704 nan 8.150 nan 0.000 0.501 124 V N 3.646 123.502 119.914 -0.097 0.000 2.407 124 V HA 0.544 4.669 4.120 0.008 0.000 0.291 124 V C -0.132 176.037 176.094 0.125 0.000 1.018 124 V CA -0.386 61.926 62.300 0.020 0.000 0.842 124 V CB 1.162 33.007 31.823 0.037 0.000 0.996 124 V HN 0.994 nan 8.190 nan 0.000 0.426 125 V N 2.342 122.393 119.914 0.228 0.000 2.914 125 V HA 1.095 5.220 4.120 0.008 0.000 0.314 125 V C -0.051 176.281 176.094 0.397 0.000 1.084 125 V CA -0.191 62.316 62.300 0.345 0.000 0.963 125 V CB 1.628 33.737 31.823 0.477 0.000 1.025 125 V HN 0.970 nan 8.190 nan 0.000 0.432 126 A N 3.450 126.540 122.820 0.451 0.000 3.822 126 A HA 0.661 4.986 4.320 0.008 0.000 0.181 126 A C 1.205 179.170 177.584 0.635 0.000 0.902 126 A CA -0.231 52.109 52.037 0.504 0.000 0.825 126 A CB 0.430 19.626 19.000 0.327 0.000 1.447 126 A HN 1.113 nan 8.150 nan 0.000 0.732 127 R N -0.397 120.397 120.500 0.491 0.000 2.241 127 R HA -0.004 4.341 4.340 0.008 0.000 0.224 127 R C 1.227 177.681 176.300 0.258 0.000 1.101 127 R CA 1.729 57.973 56.100 0.240 0.000 0.995 127 R CB -0.542 29.844 30.300 0.143 0.000 0.870 127 R HN 0.582 nan 8.270 nan 0.000 0.463 128 G N 0.287 109.257 108.800 0.283 0.000 2.777 128 G HA2 0.332 4.297 3.960 0.008 0.000 0.211 128 G HA3 0.332 4.297 3.960 0.008 0.000 0.211 128 G C 0.667 175.666 174.900 0.164 0.000 1.149 128 G CA 0.177 45.404 45.100 0.212 0.000 0.785 128 G HN 0.729 nan 8.290 nan 0.000 0.536 129 G N -0.319 108.615 108.800 0.224 0.000 2.642 129 G HA2 -0.147 3.818 3.960 0.008 0.000 0.231 129 G HA3 -0.147 3.818 3.960 0.008 0.000 0.231 129 G C 1.179 176.133 174.900 0.090 0.000 1.338 129 G CA 0.746 45.876 45.100 0.049 0.000 0.883 129 G HN 1.053 nan 8.290 nan 0.000 0.570 130 T N -1.729 112.838 114.554 0.021 0.000 2.897 130 T HA 0.176 4.531 4.350 0.008 0.000 0.271 130 T C 2.588 177.313 174.700 0.042 0.000 1.084 130 T CA 2.582 64.722 62.100 0.066 0.000 1.123 130 T CB -0.432 68.465 68.868 0.047 0.000 0.865 130 T HN 2.103 nan 8.240 nan 0.000 0.496 131 A N 2.426 125.261 122.820 0.024 0.000 2.019 131 A HA -0.028 4.297 4.320 0.008 0.000 0.219 131 A C 1.858 179.444 177.584 0.003 0.000 1.164 131 A CA 1.449 53.492 52.037 0.011 0.000 0.644 131 A CB -0.684 18.325 19.000 0.015 0.000 0.805 131 A HN 0.737 nan 8.150 nan 0.000 0.449 132 N N -0.649 118.067 118.700 0.026 0.000 2.275 132 N HA 0.437 5.182 4.740 0.008 0.000 0.236 132 N C -0.000 175.492 175.510 -0.029 0.000 1.154 132 N CA 0.202 53.219 53.050 -0.055 0.000 0.866 132 N CB 0.690 39.221 38.487 0.073 0.000 1.093 132 N HN 0.421 nan 8.380 nan 0.000 0.515 133 A N 0.860 123.699 122.820 0.032 0.000 2.498 133 A HA 0.269 4.593 4.320 0.008 0.000 0.239 133 A C 0.102 177.720 177.584 0.057 0.000 1.068 133 A CA 0.151 52.232 52.037 0.073 0.000 0.766 133 A CB 0.095 19.135 19.000 0.067 0.000 1.003 133 A HN 0.264 nan 8.150 nan 0.000 0.497 134 I N 1.914 122.547 120.570 0.105 0.000 2.392 134 I HA 0.379 4.554 4.170 0.008 0.000 0.295 134 I C 0.449 176.619 176.117 0.088 0.000 0.985 134 I CA -0.203 61.176 61.300 0.131 0.000 1.221 134 I CB 1.442 39.541 38.000 0.165 0.000 1.366 134 I HN 0.667 nan 8.210 nan 0.000 0.467 135 R N 6.583 127.167 120.500 0.139 0.000 2.534 135 R HA 0.698 5.043 4.340 0.008 0.000 0.301 135 R C -1.197 175.227 176.300 0.205 0.000 0.961 135 R CA -0.773 55.406 56.100 0.130 0.000 0.871 135 R CB 2.288 32.658 30.300 0.118 0.000 1.170 135 R HN 0.520 nan 8.270 nan 0.000 0.446 136 I N 2.126 122.766 120.570 0.117 0.000 2.436 136 I HA 0.428 4.603 4.170 0.008 0.000 0.289 136 I C 0.301 176.484 176.117 0.109 0.000 1.010 136 I CA -0.535 60.826 61.300 0.102 0.000 1.098 136 I CB 1.949 39.967 38.000 0.030 0.000 1.266 136 I HN 0.698 nan 8.210 nan 0.000 0.434 137 A N 4.903 127.814 122.820 0.151 0.000 3.369 137 A HA 0.952 5.277 4.320 0.008 0.000 0.186 137 A C 0.067 177.687 177.584 0.060 0.000 1.849 137 A CA -0.067 52.048 52.037 0.129 0.000 0.881 137 A CB 0.343 19.480 19.000 0.229 0.000 1.850 137 A HN 0.752 nan 8.150 nan 0.000 0.656 152 S N -0.050 115.488 115.700 -0.270 0.000 2.458 152 S HA 0.130 4.604 4.470 0.008 0.000 0.223 152 S C 0.756 175.296 174.600 -0.100 0.000 1.019 152 S CA 0.096 58.209 58.200 -0.145 0.000 0.937 152 S CB 0.275 63.397 63.200 -0.130 0.000 0.788 152 S HN 0.034 nan 8.310 nan 0.000 0.511 153 I N 3.887 124.403 120.570 -0.089 0.000 2.312 153 I HA 0.388 4.563 4.170 0.008 0.000 0.291 153 I C -0.524 175.729 176.117 0.228 0.000 1.031 153 I CA -0.254 60.992 61.300 -0.091 0.000 1.293 153 I CB 0.547 38.423 38.000 -0.207 0.000 1.403 153 I HN 0.209 nan 8.210 nan 0.000 0.484 154 N N 6.843 125.624 118.700 0.135 0.000 2.362 154 N HA 0.409 5.153 4.740 0.008 0.000 0.298 154 N C 0.869 176.420 175.510 0.068 0.000 1.048 154 N CA -0.452 52.685 53.050 0.146 0.000 0.858 154 N CB 2.790 41.356 38.487 0.133 0.000 1.218 154 N HN 0.568 nan 8.380 nan 0.000 0.488 155 I N -1.914 118.634 120.570 -0.036 0.000 3.968 155 I HA 0.458 4.633 4.170 0.008 0.000 0.328 155 I C 0.431 176.536 176.117 -0.019 0.000 1.290 155 I CA -0.098 61.168 61.300 -0.058 0.000 1.163 155 I CB 0.430 38.252 38.000 -0.295 0.000 1.024 155 I HN 0.193 nan 8.210 nan 0.000 0.413 156 A N 1.142 123.958 122.820 -0.007 0.000 2.365 156 A HA 0.813 5.138 4.320 0.008 0.000 0.318 156 A C -0.882 176.725 177.584 0.039 0.000 1.091 156 A CA -0.394 51.648 52.037 0.009 0.000 0.763 156 A CB 1.662 20.660 19.000 -0.003 0.000 1.248 156 A HN 0.333 nan 8.150 nan 0.000 0.442 157 Q N 0.730 120.556 119.800 0.044 0.000 2.416 157 Q HA 0.690 5.035 4.340 0.008 0.000 0.281 157 Q C -1.269 174.753 176.000 0.037 0.000 1.067 157 Q CA -0.550 55.292 55.803 0.065 0.000 0.809 157 Q CB 1.582 30.368 28.738 0.081 0.000 1.418 157 Q HN 0.947 nan 8.270 nan 0.000 0.411 158 I N -0.662 119.921 120.570 0.021 0.000 2.525 158 I HA 0.813 4.988 4.170 0.008 0.000 0.301 158 I C -0.821 175.186 176.117 -0.184 0.000 0.992 158 I CA -1.275 59.991 61.300 -0.056 0.000 1.162 158 I CB 2.010 39.973 38.000 -0.062 0.000 1.332 158 I HN 0.277 nan 8.210 nan 0.000 0.458 159 V N 5.160 124.996 119.914 -0.130 0.000 2.340 159 V HA 0.396 4.521 4.120 0.008 0.000 0.277 159 V C -2.385 173.694 176.094 -0.025 0.000 1.017 159 V CA -1.365 60.870 62.300 -0.108 0.000 0.820 159 V CB 1.127 32.981 31.823 0.052 0.000 1.028 159 V HN 0.683 nan 8.190 nan 0.000 0.436 160 P HA 0.305 nan 4.420 nan 0.000 0.279 160 P C 0.770 178.217 177.300 0.244 0.000 1.239 160 P CA -0.367 62.748 63.100 0.025 0.000 0.789 160 P CB 0.928 32.627 31.700 -0.001 0.000 0.933 161 M N 1.905 121.604 119.600 0.166 0.000 2.394 161 M HA -0.124 4.360 4.480 0.008 0.000 0.264 161 M C 0.736 177.282 176.300 0.410 0.000 1.073 161 M CA 1.473 56.869 55.300 0.159 0.000 1.111 161 M CB -0.203 32.199 32.600 -0.330 0.000 1.401 161 M HN 0.327 nan 8.290 nan 0.000 0.448 162 D N 0.264 120.857 120.400 0.321 0.000 2.158 162 D HA -0.167 4.477 4.640 0.008 0.000 0.197 162 D C 1.702 178.266 176.300 0.441 0.000 0.995 162 D CA 1.743 55.933 54.000 0.317 0.000 0.846 162 D CB -0.357 40.529 40.800 0.144 0.000 0.941 162 D HN 0.576 nan 8.370 nan 0.000 0.456 163 G N -0.366 108.715 108.800 0.468 0.000 2.559 163 G HA2 -0.176 3.789 3.960 0.008 0.000 0.216 163 G HA3 -0.176 3.789 3.960 0.008 0.000 0.216 163 G C 0.987 175.980 174.900 0.155 0.000 1.126 163 G CA -0.048 45.247 45.100 0.325 0.000 0.778 163 G HN 0.209 nan 8.290 nan 0.000 0.543 164 F N -0.455 119.790 119.950 0.493 0.000 2.693 164 F HA 0.322 4.854 4.527 0.008 0.000 0.303 164 F C 1.022 177.129 175.800 0.511 0.000 1.097 164 F CA -0.981 57.320 58.000 0.503 0.000 1.330 164 F CB 0.002 39.346 39.000 0.574 0.000 1.067 164 F HN 0.039 nan 8.300 nan 0.000 0.565 165 H N 1.404 120.709 119.070 0.391 0.000 2.848 165 H HA 0.214 4.775 4.556 0.009 0.000 0.341 165 H C 0.189 175.536 175.328 0.031 0.000 1.060 165 H CA -0.041 55.940 56.048 -0.110 0.000 1.444 165 H CB 0.521 30.117 29.762 -0.275 0.000 1.446 165 H HN 0.019 nan 8.280 nan 0.000 0.583 166 L N 3.781 124.828 121.223 -0.293 0.000 2.456 166 L HA 0.041 4.386 4.340 0.008 0.000 0.272 166 L C 0.839 177.679 176.870 -0.049 0.000 1.189 166 L CA -0.230 54.554 54.840 -0.094 0.000 0.846 166 L CB 0.491 42.484 42.059 -0.111 0.000 1.111 166 L HN 0.756 nan 8.230 nan 0.000 0.475 167 S N 2.558 118.271 115.700 0.021 0.000 2.584 167 S HA 0.138 4.613 4.470 0.008 0.000 0.270 167 S C 1.057 175.644 174.600 -0.022 0.000 1.346 167 S CA -0.499 57.720 58.200 0.031 0.000 1.018 167 S CB 0.911 64.123 63.200 0.020 0.000 0.899 167 S HN 0.608 nan 8.310 nan 0.000 0.542 168 R N 0.623 121.126 120.500 0.004 0.000 2.096 168 R HA -0.072 4.273 4.340 0.008 0.000 0.235 168 R C 2.579 178.907 176.300 0.046 0.000 1.127 168 R CA 1.612 57.711 56.100 -0.002 0.000 0.968 168 R CB -0.347 29.997 30.300 0.074 0.000 0.861 168 R HN 0.764 nan 8.270 nan 0.000 0.440 169 R N 0.261 120.786 120.500 0.041 0.000 2.148 169 R HA -0.114 4.231 4.340 0.008 0.000 0.227 169 R C 2.248 178.580 176.300 0.053 0.000 1.103 169 R CA 1.227 57.359 56.100 0.052 0.000 0.983 169 R CB -0.347 29.968 30.300 0.025 0.000 0.874 169 R HN 0.265 nan 8.270 nan 0.000 0.451 170 C N 0.369 119.688 119.300 0.032 0.000 2.446 170 C HA 0.056 4.521 4.460 0.008 0.000 0.277 170 C C 2.401 177.448 174.990 0.096 0.000 1.275 170 C CA 0.477 59.536 59.018 0.067 0.000 1.727 170 C CB -0.920 26.858 27.740 0.062 0.000 2.010 170 C HN 0.571 nan 8.230 nan 0.000 0.486 171 L N 0.521 121.687 121.223 -0.095 0.000 2.265 171 L HA -0.093 4.252 4.340 0.008 0.000 0.215 171 L C 1.994 178.897 176.870 0.055 0.000 1.117 171 L CA 1.294 55.919 54.840 -0.358 0.000 0.782 171 L CB -0.734 40.766 42.059 -0.930 0.000 0.914 171 L HN 0.386 nan 8.230 nan 0.000 0.441 172 D N 0.198 120.724 120.400 0.209 0.000 2.348 172 D HA -0.062 4.583 4.640 0.008 0.000 0.216 172 D C 2.066 178.476 176.300 0.183 0.000 0.970 172 D CA 0.950 55.093 54.000 0.239 0.000 0.889 172 D CB 0.226 41.115 40.800 0.147 0.000 0.912 172 D HN 0.384 nan 8.370 nan 0.000 0.524 173 L N -0.365 120.982 121.223 0.207 0.000 2.567 173 L HA 0.109 4.454 4.340 0.008 0.000 0.225 173 L C 0.472 177.480 176.870 0.230 0.000 1.119 173 L CA -0.318 54.626 54.840 0.173 0.000 0.871 173 L CB -0.016 42.117 42.059 0.123 0.000 1.036 173 L HN -0.176 nan 8.230 nan 0.000 0.459 174 F N 1.102 121.072 119.950 0.034 0.000 2.595 174 F HA -0.069 4.463 4.527 0.008 0.000 0.359 174 F C 1.646 177.461 175.800 0.025 0.000 1.147 174 F CA 0.084 58.099 58.000 0.026 0.000 1.341 174 F CB 0.489 39.510 39.000 0.035 0.000 1.104 174 F HN -0.179 nan 8.300 nan 0.000 0.603 175 K N 1.224 121.671 120.400 0.078 0.000 2.218 175 K HA -0.208 4.117 4.320 0.008 0.000 0.205 175 K C -0.032 176.628 176.600 0.099 0.000 1.046 175 K CA 1.644 57.962 56.287 0.050 0.000 0.933 175 K CB -0.287 32.211 32.500 -0.004 0.000 0.728 175 K HN 0.554 nan 8.250 nan 0.000 0.454 176 D N -1.412 119.091 120.400 0.172 0.000 2.443 176 D HA 0.249 4.894 4.640 0.008 0.000 0.281 176 D C -2.200 174.213 176.300 0.189 0.000 1.210 176 D CA -2.139 51.952 54.000 0.150 0.000 0.875 176 D CB 1.175 42.053 40.800 0.130 0.000 1.125 176 D HN -0.120 nan 8.370 nan 0.000 0.503 177 P HA -0.240 nan 4.420 nan 0.000 0.216 177 P C 1.420 178.788 177.300 0.112 0.000 1.150 177 P CA 1.355 64.552 63.100 0.161 0.000 0.843 177 P CB 0.108 31.861 31.700 0.089 0.000 0.787 178 Q N -1.206 118.626 119.800 0.054 0.000 2.077 178 Q HA -0.125 4.220 4.340 0.008 0.000 0.206 178 Q C 0.824 176.865 176.000 0.067 0.000 0.989 178 Q CA 1.384 57.201 55.803 0.024 0.000 0.853 178 Q CB -1.839 26.913 28.738 0.024 0.000 0.907 178 Q HN 0.134 nan 8.270 nan 0.000 0.418 179 T N -0.385 114.222 114.554 0.089 0.000 2.889 179 T HA 0.382 4.737 4.350 0.008 0.000 0.340 179 T C 1.141 175.877 174.700 0.060 0.000 1.145 179 T CA 0.425 62.573 62.100 0.081 0.000 0.986 179 T CB 0.495 69.420 68.868 0.094 0.000 1.461 179 T HN 0.637 nan 8.240 nan 0.000 0.541 180 A N -0.336 122.466 122.820 -0.031 0.000 1.467 180 A HA -0.323 4.002 4.320 0.008 0.000 0.224 180 A C 1.564 178.999 177.584 -0.248 0.000 0.419 180 A CA 2.617 54.480 52.037 -0.291 0.000 1.100 180 A CB -2.449 16.122 19.000 -0.716 0.000 1.463 180 A HN 0.933 nan 8.150 nan 0.000 0.719 181 H N -0.277 118.694 119.070 -0.165 0.000 2.333 181 H HA 0.031 4.592 4.556 0.008 0.000 0.302 181 H C 2.028 177.332 175.328 -0.040 0.000 1.075 181 H CA 1.599 57.592 56.048 -0.092 0.000 1.348 181 H CB -0.044 29.680 29.762 -0.063 0.000 1.393 181 H HN 0.561 nan 8.280 nan 0.000 0.509 182 K N 1.290 121.758 120.400 0.114 0.000 2.147 182 K HA -0.110 4.215 4.320 0.008 0.000 0.205 182 K C 1.244 177.877 176.600 0.056 0.000 1.049 182 K CA 1.182 57.514 56.287 0.074 0.000 0.936 182 K CB 0.086 32.623 32.500 0.062 0.000 0.722 182 K HN 0.221 nan 8.250 nan 0.000 0.446 183 R N 0.833 121.353 120.500 0.034 0.000 2.696 183 R HA 0.130 4.475 4.340 0.008 0.000 0.355 183 R C -0.367 175.939 176.300 0.010 0.000 1.138 183 R CA -0.316 55.803 56.100 0.033 0.000 1.059 183 R CB 0.221 30.542 30.300 0.036 0.000 1.380 183 R HN -0.039 nan 8.270 nan 0.000 0.578 184 R N -0.435 120.062 120.500 -0.005 0.000 2.484 184 R HA 0.048 4.393 4.340 0.008 0.000 0.293 184 R C 0.242 176.598 176.300 0.092 0.000 1.023 184 R CA 1.677 57.772 56.100 -0.009 0.000 1.037 184 R CB 0.464 30.781 30.300 0.028 0.000 0.951 184 R HN 0.569 nan 8.270 nan 0.000 0.418 185 G N 2.047 110.945 108.800 0.164 0.000 2.260 185 G HA2 -0.259 3.706 3.960 0.008 0.000 0.179 185 G HA3 -0.259 3.706 3.960 0.008 0.000 0.179 185 G C -0.067 175.088 174.900 0.425 0.000 1.002 185 G CA 0.016 45.306 45.100 0.316 0.000 0.677 185 G HN 0.750 nan 8.290 nan 0.000 0.486 186 S N 0.503 116.339 115.700 0.226 0.000 2.614 186 S HA 0.598 5.073 4.470 0.008 0.000 0.265 186 S C -0.850 173.788 174.600 0.064 0.000 1.303 186 S CA -0.339 57.929 58.200 0.114 0.000 1.000 186 S CB 2.101 65.319 63.200 0.030 0.000 0.935 186 S HN -0.043 nan 8.310 nan 0.000 0.551 187 P HA -0.102 nan 4.420 nan 0.000 0.217 187 P C 1.441 178.850 177.300 0.181 0.000 1.148 187 P CA 1.593 64.252 63.100 -0.736 0.000 0.828 187 P CB -0.181 30.753 31.700 -1.276 0.000 0.783 188 S N -2.193 113.586 115.700 0.132 0.000 2.607 188 S HA -0.027 4.448 4.470 0.008 0.000 0.224 188 S C 1.318 176.085 174.600 0.278 0.000 0.969 188 S CA 1.009 59.352 58.200 0.238 0.000 0.927 188 S CB -1.484 61.841 63.200 0.208 0.000 0.772 188 S HN 0.233 nan 8.310 nan 0.000 0.533 189 T N -1.396 113.253 114.554 0.158 0.000 3.223 189 T HA 0.482 4.837 4.350 0.008 0.000 0.259 189 T C -0.281 174.180 174.700 -0.399 0.000 1.015 189 T CA -0.658 61.337 62.100 -0.174 0.000 0.908 189 T CB -0.718 67.888 68.868 -0.438 0.000 1.054 189 T HN 0.249 nan 8.240 nan 0.000 0.567 190 F N 0.890 120.907 119.950 0.112 0.000 2.563 190 F HA 0.449 4.981 4.527 0.008 0.000 0.316 190 F C 0.118 176.062 175.800 0.240 0.000 1.076 190 F CA -1.547 56.592 58.000 0.232 0.000 0.921 190 F CB 1.626 40.939 39.000 0.521 0.000 1.209 190 F HN -0.086 nan 8.300 nan 0.000 0.462 191 D N 1.092 121.774 120.400 0.471 0.000 2.545 191 D HA 0.036 4.681 4.640 0.008 0.000 0.227 191 D C 1.245 177.685 176.300 0.233 0.000 1.150 191 D CA 0.222 54.431 54.000 0.349 0.000 1.046 191 D CB 0.450 41.500 40.800 0.416 0.000 1.098 191 D HN 0.555 nan 8.370 nan 0.000 0.502 192 S N 2.808 118.473 115.700 -0.059 0.000 2.419 192 S HA -0.219 4.256 4.470 0.008 0.000 0.233 192 S C 1.520 175.943 174.600 -0.296 0.000 1.016 192 S CA 0.602 58.440 58.200 -0.603 0.000 0.974 192 S CB -0.142 62.327 63.200 -1.219 0.000 0.786 192 S HN 0.327 nan 8.310 nan 0.000 0.492 193 N N 2.718 121.363 118.700 -0.090 0.000 2.043 193 N HA -0.080 4.665 4.740 0.008 0.000 0.193 193 N C 1.640 177.164 175.510 0.023 0.000 1.037 193 N CA 1.707 54.745 53.050 -0.019 0.000 0.851 193 N CB -0.852 37.686 38.487 0.084 0.000 1.027 193 N HN 0.620 nan 8.380 nan 0.000 0.422 194 N N -0.951 117.835 118.700 0.144 0.000 2.331 194 N HA -0.049 4.695 4.740 0.008 0.000 0.180 194 N C 1.263 176.800 175.510 0.045 0.000 1.019 194 N CA 0.147 53.323 53.050 0.210 0.000 0.881 194 N CB -0.033 38.718 38.487 0.439 0.000 0.972 194 N HN 0.095 nan 8.380 nan 0.000 0.435 195 F N 1.466 121.234 119.950 -0.305 0.000 2.146 195 F HA -0.107 4.424 4.527 0.008 0.000 0.298 195 F C 2.069 177.656 175.800 -0.354 0.000 1.096 195 F CA 0.677 58.238 58.000 -0.732 0.000 1.275 195 F CB -0.287 38.295 39.000 -0.697 0.000 1.008 195 F HN -0.015 nan 8.300 nan 0.000 0.480 196 L N 0.611 121.759 121.223 -0.126 0.000 2.083 196 L HA -0.205 4.140 4.340 0.008 0.000 0.209 196 L C 2.306 179.084 176.870 -0.154 0.000 1.083 196 L CA 1.909 56.681 54.840 -0.112 0.000 0.752 196 L CB -1.185 40.820 42.059 -0.090 0.000 0.899 196 L HN 0.247 nan 8.230 nan 0.000 0.433 197 Q N -0.727 118.997 119.800 -0.126 0.000 2.124 197 Q HA -0.196 4.149 4.340 0.008 0.000 0.202 197 Q C 2.082 178.006 176.000 -0.127 0.000 0.977 197 Q CA 1.996 57.743 55.803 -0.092 0.000 0.850 197 Q CB -0.586 28.134 28.738 -0.029 0.000 0.901 197 Q HN 0.541 nan 8.270 nan 0.000 0.429 198 L N -0.532 120.561 121.223 -0.216 0.000 2.046 198 L HA -0.146 4.199 4.340 0.008 0.000 0.208 198 L C 2.030 178.739 176.870 -0.267 0.000 1.077 198 L CA 1.761 56.457 54.840 -0.239 0.000 0.747 198 L CB -0.881 40.944 42.059 -0.390 0.000 0.896 198 L HN 0.337 nan 8.230 nan 0.000 0.432 199 C N -0.260 118.834 119.300 -0.344 0.000 2.425 199 C HA -0.121 4.344 4.460 0.008 0.000 0.277 199 C C 2.645 177.555 174.990 -0.133 0.000 1.280 199 C CA 0.841 59.722 59.018 -0.229 0.000 1.744 199 C CB -0.944 26.688 27.740 -0.181 0.000 1.989 199 C HN 0.515 nan 8.230 nan 0.000 0.491 200 K N 0.625 120.955 120.400 -0.117 0.000 2.097 200 K HA -0.019 4.306 4.320 0.008 0.000 0.205 200 K C 1.767 178.323 176.600 -0.074 0.000 1.050 200 K CA 1.141 57.378 56.287 -0.082 0.000 0.938 200 K CB -0.195 32.262 32.500 -0.073 0.000 0.718 200 K HN 0.509 nan 8.250 nan 0.000 0.442 201 I N 1.225 121.748 120.570 -0.079 0.000 2.202 201 I HA -0.282 3.893 4.170 0.008 0.000 0.242 201 I C 2.194 178.275 176.117 -0.060 0.000 1.091 201 I CA 1.186 62.448 61.300 -0.063 0.000 1.368 201 I CB -0.216 37.751 38.000 -0.054 0.000 1.058 201 I HN 0.116 nan 8.210 nan 0.000 0.410 202 L N 0.448 121.629 121.223 -0.071 0.000 2.046 202 L HA -0.198 4.147 4.340 0.008 0.000 0.208 202 L C 2.843 179.689 176.870 -0.040 0.000 1.077 202 L CA 1.344 56.153 54.840 -0.053 0.000 0.747 202 L CB -0.746 41.272 42.059 -0.069 0.000 0.896 202 L HN 0.239 nan 8.230 nan 0.000 0.432 203 A N 0.039 122.826 122.820 -0.054 0.000 1.933 203 A HA -0.249 4.076 4.320 0.008 0.000 0.218 203 A C 2.388 179.949 177.584 -0.039 0.000 1.175 203 A CA 1.907 53.916 52.037 -0.047 0.000 0.628 203 A CB -0.399 18.566 19.000 -0.058 0.000 0.814 203 A HN 0.332 nan 8.150 nan 0.000 0.444 204 K N -0.275 120.098 120.400 -0.044 0.000 2.097 204 K HA -0.133 4.192 4.320 0.008 0.000 0.205 204 K C 2.050 178.624 176.600 -0.044 0.000 1.050 204 K CA 1.866 58.127 56.287 -0.044 0.000 0.938 204 K CB -0.273 32.197 32.500 -0.049 0.000 0.718 204 K HN 0.623 nan 8.250 nan 0.000 0.442 205 T N -2.043 112.487 114.554 -0.040 0.000 2.995 205 T HA -0.055 4.300 4.350 0.008 0.000 0.269 205 T C 2.008 176.717 174.700 0.015 0.000 1.091 205 T CA 1.352 63.425 62.100 -0.047 0.000 1.128 205 T CB -0.068 68.779 68.868 -0.034 0.000 0.891 205 T HN 0.119 nan 8.240 nan 0.000 0.492 206 S N 0.153 115.873 115.700 0.034 0.000 2.395 206 S HA 0.243 4.718 4.470 0.008 0.000 0.225 206 S C 0.867 175.493 174.600 0.044 0.000 1.027 206 S CA -0.103 58.136 58.200 0.066 0.000 0.965 206 S CB -0.538 62.675 63.200 0.022 0.000 0.812 206 S HN 0.503 nan 8.310 nan 0.000 0.482 219 T N 0.475 115.039 114.554 0.016 0.000 2.831 219 T HA 0.610 4.965 4.350 0.008 0.000 0.333 219 T C 0.081 174.778 174.700 -0.004 0.000 1.684 219 T CA 0.209 62.321 62.100 0.019 0.000 1.049 219 T CB 1.131 70.020 68.868 0.035 0.000 1.518 219 T HN 0.967 nan 8.240 nan 0.000 0.491 220 S N 0.695 116.389 115.700 -0.010 0.000 2.666 220 S HA 0.316 4.791 4.470 0.008 0.000 0.239 220 S C 0.778 175.335 174.600 -0.072 0.000 1.031 220 S CA 0.214 58.392 58.200 -0.037 0.000 1.015 220 S CB 0.372 63.556 63.200 -0.027 0.000 0.981 220 S HN 0.759 nan 8.310 nan 0.000 0.547 221 S N 1.519 117.181 115.700 -0.064 0.000 2.488 221 S HA 0.278 4.753 4.470 0.008 0.000 0.278 221 S C 1.154 175.623 174.600 -0.219 0.000 1.259 221 S CA -0.258 57.862 58.200 -0.133 0.000 1.061 221 S CB 1.024 64.188 63.200 -0.060 0.000 0.910 221 S HN 0.358 nan 8.310 nan 0.000 0.491 222 V N 7.023 126.727 119.914 -0.350 0.000 2.407 222 V HA -0.055 4.070 4.120 0.008 0.000 0.248 222 V C 1.502 177.390 176.094 -0.344 0.000 1.055 222 V CA 1.935 64.013 62.300 -0.370 0.000 1.049 222 V CB -0.822 30.718 31.823 -0.471 0.000 0.662 222 V HN 0.938 nan 8.190 nan 0.000 0.455 223 F N 0.779 120.453 119.950 -0.460 0.000 2.234 223 F HA 0.000 4.530 4.527 0.005 0.000 0.299 223 F C 2.359 177.825 175.800 -0.557 0.000 1.087 223 F CA 1.587 59.184 58.000 -0.672 0.000 1.340 223 F CB -0.997 37.145 39.000 -1.431 0.000 1.031 223 F HN 0.299 nan 8.300 nan 0.000 0.500 224 E N 0.848 120.892 120.200 -0.260 0.000 2.047 224 E HA -0.172 4.183 4.350 0.008 0.000 0.191 224 E C 2.039 178.657 176.600 0.030 0.000 0.987 224 E CA 1.560 58.007 56.400 0.078 0.000 0.799 224 E CB -0.110 29.662 29.700 0.120 0.000 0.752 224 E HN 0.259 nan 8.360 nan 0.000 0.449 225 K N -0.060 120.306 120.400 -0.056 0.000 2.026 225 K HA -0.152 4.172 4.320 0.008 0.000 0.208 225 K C 2.266 178.783 176.600 -0.139 0.000 1.048 225 K CA 1.643 57.883 56.287 -0.078 0.000 0.929 225 K CB -0.478 31.960 32.500 -0.104 0.000 0.713 225 K HN 0.232 nan 8.250 nan 0.000 0.439 226 L N -0.400 120.707 121.223 -0.194 0.000 2.093 226 L HA -0.021 4.324 4.340 0.008 0.000 0.208 226 L C 2.010 178.537 176.870 -0.573 0.000 1.085 226 L CA 1.657 56.267 54.840 -0.384 0.000 0.755 226 L CB -0.886 40.956 42.059 -0.361 0.000 0.904 226 L HN -0.130 nan 8.230 nan 0.000 0.435 227 S N -0.040 115.552 115.700 -0.180 0.000 2.399 227 S HA -0.064 4.411 4.470 0.008 0.000 0.231 227 S C 1.684 176.339 174.600 0.093 0.000 1.022 227 S CA 1.211 59.466 58.200 0.091 0.000 0.983 227 S CB -0.297 63.157 63.200 0.425 0.000 0.803 227 S HN 0.451 nan 8.310 nan 0.000 0.480 228 K N 1.317 121.728 120.400 0.018 0.000 2.404 228 K HA 0.131 4.456 4.320 0.008 0.000 0.194 228 K C 1.131 177.743 176.600 0.020 0.000 1.023 228 K CA 0.529 56.856 56.287 0.066 0.000 1.094 228 K CB 0.075 32.614 32.500 0.065 0.000 0.841 228 K HN 0.555 nan 8.250 nan 0.000 0.523 229 T N -2.490 111.998 114.554 -0.110 0.000 3.252 229 T HA 0.303 4.658 4.350 0.008 0.000 0.286 229 T C 0.239 174.949 174.700 0.017 0.000 1.013 229 T CA -0.600 61.465 62.100 -0.059 0.000 0.914 229 T CB -0.429 68.379 68.868 -0.101 0.000 1.131 229 T HN -0.234 nan 8.240 nan 0.000 0.529 230 F N 2.533 122.569 119.950 0.143 0.000 2.506 230 F HA 0.533 5.064 4.527 0.007 0.000 0.351 230 F C 1.066 176.968 175.800 0.170 0.000 1.136 230 F CA -0.360 57.749 58.000 0.183 0.000 1.298 230 F CB 0.941 40.012 39.000 0.119 0.000 1.145 230 F HN 0.137 nan 8.300 nan 0.000 0.593 231 S N 1.373 117.287 115.700 0.357 0.000 2.502 231 S HA 0.241 4.716 4.470 0.008 0.000 0.304 231 S C 0.428 174.993 174.600 -0.059 0.000 1.097 231 S CA -0.663 57.572 58.200 0.060 0.000 1.045 231 S CB 1.552 64.671 63.200 -0.135 0.000 1.019 231 S HN 0.626 nan 8.310 nan 0.000 0.481 232 Q N 2.587 122.360 119.800 -0.044 0.000 2.436 232 Q HA -0.030 4.315 4.340 0.008 0.000 0.209 232 Q C 1.752 177.696 176.000 -0.093 0.000 0.965 232 Q CA 2.145 57.907 55.803 -0.068 0.000 0.910 232 Q CB -0.401 28.321 28.738 -0.027 0.000 0.980 232 Q HN 0.881 nan 8.270 nan 0.000 0.491 233 T N -2.471 112.013 114.554 -0.117 0.000 3.085 233 T HA 0.105 4.460 4.350 0.008 0.000 0.263 233 T C 0.664 175.268 174.700 -0.161 0.000 1.127 233 T CA -0.104 61.920 62.100 -0.126 0.000 1.103 233 T CB 0.036 68.827 68.868 -0.128 0.000 0.921 233 T HN 0.062 nan 8.240 nan 0.000 0.510 234 I N 4.607 125.049 120.570 -0.214 0.000 2.312 234 I HA 0.363 4.538 4.170 0.008 0.000 0.291 234 I C -2.112 173.919 176.117 -0.143 0.000 1.031 234 I CA -3.108 58.062 61.300 -0.217 0.000 1.293 234 I CB 0.659 38.469 38.000 -0.316 0.000 1.403 234 I HN 0.132 nan 8.210 nan 0.000 0.484 235 P HA 0.203 nan 4.420 nan 0.000 0.278 235 P C -0.733 176.513 177.300 -0.089 0.000 1.266 235 P CA -0.541 62.514 63.100 -0.073 0.000 0.807 235 P CB 1.182 32.855 31.700 -0.046 0.000 1.094 236 D N 0.595 120.944 120.400 -0.084 0.000 2.350 236 D HA 0.315 4.960 4.640 0.008 0.000 0.249 236 D C 0.097 176.242 176.300 -0.259 0.000 1.119 236 D CA 0.383 54.257 54.000 -0.211 0.000 0.886 236 D CB 0.299 40.967 40.800 -0.221 0.000 1.195 236 D HN 0.235 nan 8.370 nan 0.000 0.437 237 I N 2.591 122.948 120.570 -0.356 0.000 2.389 237 I HA 0.262 4.437 4.170 0.008 0.000 0.288 237 I C -0.578 175.326 176.117 -0.354 0.000 0.999 237 I CA -0.762 60.410 61.300 -0.213 0.000 1.129 237 I CB 0.921 38.868 38.000 -0.088 0.000 1.288 237 I HN 0.065 nan 8.210 nan 0.000 0.444 238 F N 6.254 126.239 119.950 0.059 0.000 2.415 238 F HA 0.523 5.054 4.527 0.008 0.000 0.348 238 F C 0.258 176.116 175.800 0.097 0.000 1.119 238 F CA -0.850 57.194 58.000 0.073 0.000 1.069 238 F CB 1.706 40.728 39.000 0.038 0.000 1.124 238 F HN 0.139 nan 8.300 nan 0.000 0.472 239 V N 2.104 122.194 119.914 0.294 0.000 2.628 239 V HA 0.718 4.843 4.120 0.008 0.000 0.306 239 V C -2.631 173.613 176.094 0.250 0.000 1.045 239 V CA -2.826 59.639 62.300 0.274 0.000 0.905 239 V CB 1.653 33.683 31.823 0.345 0.000 0.997 239 V HN 0.488 nan 8.190 nan 0.000 0.436 240 P HA 0.386 nan 4.420 nan 0.000 0.270 240 P C 0.016 177.438 177.300 0.204 0.000 1.223 240 P CA 0.497 63.615 63.100 0.031 0.000 0.785 240 P CB 1.223 32.822 31.700 -0.169 0.000 0.923 241 G N 0.133 109.033 108.800 0.167 0.000 2.816 241 G HA2 0.577 4.542 3.960 0.008 0.000 0.288 241 G HA3 0.577 4.542 3.960 0.008 0.000 0.288 241 G C -2.062 172.960 174.900 0.204 0.000 1.334 241 G CA -0.608 44.672 45.100 0.301 0.000 0.978 241 G HN 0.410 nan 8.290 nan 0.000 0.493 242 F N 1.248 121.215 119.950 0.028 0.000 2.444 242 F HA 0.468 4.999 4.527 0.008 0.000 0.342 242 F C 0.023 175.655 175.800 -0.279 0.000 1.121 242 F CA -1.247 56.676 58.000 -0.127 0.000 0.997 242 F CB 1.860 40.755 39.000 -0.176 0.000 1.130 242 F HN 0.331 nan 8.300 nan 0.000 0.454 243 N N 5.102 123.372 118.700 -0.716 0.000 2.469 243 N HA 0.041 4.786 4.740 0.008 0.000 0.239 243 N C 0.906 176.089 175.510 -0.546 0.000 1.053 243 N CA -0.009 52.754 53.050 -0.479 0.000 0.937 243 N CB 0.213 38.496 38.487 -0.339 0.000 1.163 243 N HN 0.729 nan 8.380 nan 0.000 0.509 244 H N 2.274 121.310 119.070 -0.057 0.000 2.518 244 H HA -0.081 4.480 4.556 0.008 0.000 0.289 244 H C 1.377 176.698 175.328 -0.013 0.000 1.051 244 H CA 1.224 57.312 56.048 0.068 0.000 1.280 244 H CB 0.372 30.209 29.762 0.127 0.000 1.380 244 H HN 0.659 nan 8.280 nan 0.000 0.566 245 A N 0.827 123.662 122.820 0.025 0.000 1.878 245 A HA 0.024 4.349 4.320 0.008 0.000 0.213 245 A C 2.438 179.992 177.584 -0.051 0.000 1.192 245 A CA 0.382 52.418 52.037 -0.001 0.000 0.619 245 A CB -0.503 18.491 19.000 -0.010 0.000 0.837 245 A HN 0.259 nan 8.150 nan 0.000 0.446 246 L N -1.133 120.016 121.223 -0.124 0.000 2.554 246 L HA 0.009 4.354 4.340 0.008 0.000 0.226 246 L C 0.226 176.997 176.870 -0.164 0.000 1.137 246 L CA 0.204 54.961 54.840 -0.137 0.000 0.863 246 L CB -0.111 41.850 42.059 -0.164 0.000 0.985 246 L HN 0.242 nan 8.230 nan 0.000 0.451 247 K N 0.493 120.764 120.400 -0.215 0.000 3.129 247 K HA -0.173 4.152 4.320 0.008 0.000 0.273 247 K C -0.692 175.746 176.600 -0.270 0.000 1.123 247 K CA 0.737 56.943 56.287 -0.135 0.000 0.800 247 K CB -1.789 30.726 32.500 0.025 0.000 1.238 247 K HN 0.382 nan 8.250 nan 0.000 0.492 248 D N -0.925 119.048 120.400 -0.713 0.000 2.599 248 D HA 0.324 4.969 4.640 0.008 0.000 0.252 248 D C -2.704 173.175 176.300 -0.702 0.000 1.232 248 D CA -1.297 52.397 54.000 -0.510 0.000 0.819 248 D CB 2.500 43.182 40.800 -0.196 0.000 1.401 248 D HN -0.225 nan 8.370 nan 0.000 0.429 249 P HA 0.123 nan 4.420 nan 0.000 0.271 249 P C -0.420 176.805 177.300 -0.124 0.000 1.218 249 P CA -0.036 63.020 63.100 -0.073 0.000 0.780 249 P CB 0.962 32.726 31.700 0.107 0.000 0.901 250 T N 2.193 116.687 114.554 -0.101 0.000 2.893 250 T HA 0.512 4.867 4.350 0.008 0.000 0.291 250 T C -2.715 171.951 174.700 -0.056 0.000 1.028 250 T CA -2.730 59.314 62.100 -0.093 0.000 0.995 250 T CB 1.244 70.039 68.868 -0.121 0.000 1.051 250 T HN 0.236 nan 8.240 nan 0.000 0.470 251 P HA 0.167 nan 4.420 nan 0.000 0.269 251 P C -0.630 176.653 177.300 -0.029 0.000 1.215 251 P CA 0.085 63.162 63.100 -0.037 0.000 0.780 251 P CB 0.303 31.974 31.700 -0.049 0.000 0.898 252 D N 1.267 121.681 120.400 0.023 0.000 2.779 252 D HA -0.176 4.469 4.640 0.008 0.000 0.223 252 D C 0.946 177.282 176.300 0.059 0.000 1.227 252 D CA 0.734 54.797 54.000 0.106 0.000 0.653 252 D CB -0.742 40.023 40.800 -0.059 0.000 0.973 252 D HN 0.462 nan 8.370 nan 0.000 0.402 253 Q N -1.090 118.691 119.800 -0.033 0.000 2.354 253 Q HA -0.017 4.328 4.340 0.008 0.000 0.203 253 Q C 0.180 175.844 176.000 -0.560 0.000 0.933 253 Q CA 0.936 56.539 55.803 -0.334 0.000 0.901 253 Q CB 0.456 28.890 28.738 -0.506 0.000 1.007 253 Q HN 0.571 nan 8.270 nan 0.000 0.495 254 Y N -1.074 119.322 120.300 0.162 0.000 2.373 254 Y HA 0.311 4.865 4.550 0.007 0.000 0.336 254 Y C -0.532 175.428 175.900 0.101 0.000 0.979 254 Y CA -1.221 56.958 58.100 0.132 0.000 1.080 254 Y CB 1.519 40.054 38.460 0.126 0.000 1.190 254 Y HN -0.134 nan 8.280 nan 0.000 0.446 255 C N 5.959 125.349 119.300 0.151 0.000 2.322 255 C HA 0.742 5.207 4.460 0.008 0.000 0.324 255 C C -0.340 174.601 174.990 -0.082 0.000 1.284 255 C CA -0.707 58.231 59.018 -0.134 0.000 1.606 255 C CB -1.124 26.494 27.740 -0.202 0.000 2.251 255 C HN 0.806 nan 8.230 nan 0.000 0.502 256 I N 6.812 127.291 120.570 -0.151 0.000 2.330 256 I HA 0.316 4.491 4.170 0.008 0.000 0.286 256 I C 0.646 176.699 176.117 -0.106 0.000 1.025 256 I CA 0.320 61.584 61.300 -0.060 0.000 1.197 256 I CB 1.200 39.185 38.000 -0.026 0.000 1.358 256 I HN 0.864 nan 8.210 nan 0.000 0.467 257 S N 4.957 120.634 115.700 -0.039 0.000 2.768 257 S HA 0.389 4.864 4.470 0.008 0.000 0.300 257 S C 1.054 175.643 174.600 -0.019 0.000 1.122 257 S CA -0.797 57.374 58.200 -0.048 0.000 0.995 257 S CB 1.335 64.547 63.200 0.019 0.000 1.195 257 S HN 0.719 nan 8.310 nan 0.000 0.547 258 K N -0.467 119.845 120.400 -0.146 0.000 2.280 258 K HA -0.054 4.271 4.320 0.008 0.000 0.202 258 K C 1.021 177.576 176.600 -0.075 0.000 1.047 258 K CA 1.438 57.645 56.287 -0.135 0.000 0.942 258 K CB -0.682 31.596 32.500 -0.371 0.000 0.739 258 K HN 0.494 nan 8.250 nan 0.000 0.457 259 F N 2.240 122.212 119.950 0.037 0.000 2.615 259 F HA 0.062 4.594 4.527 0.009 0.000 0.297 259 F C 0.580 176.454 175.800 0.123 0.000 1.124 259 F CA 0.211 58.176 58.000 -0.058 0.000 1.451 259 F CB -0.248 38.592 39.000 -0.267 0.000 1.103 259 F HN -0.184 nan 8.300 nan 0.000 0.569 260 T N 2.838 117.523 114.554 0.218 0.000 2.743 260 T HA 0.131 4.486 4.350 0.008 0.000 0.290 260 T C 1.232 175.978 174.700 0.078 0.000 0.908 260 T CA -0.261 61.917 62.100 0.131 0.000 1.092 260 T CB 0.533 69.455 68.868 0.091 0.000 0.882 260 T HN 0.065 nan 8.240 nan 0.000 0.531 261 R N 2.283 122.784 120.500 0.002 0.000 2.365 261 R HA 0.365 4.710 4.340 0.008 0.000 0.223 261 R C 0.101 176.350 176.300 -0.085 0.000 0.899 261 R CA 0.103 56.126 56.100 -0.127 0.000 1.059 261 R CB 0.453 30.616 30.300 -0.229 0.000 1.086 261 R HN 0.547 nan 8.270 nan 0.000 0.522 262 I N 0.958 121.508 120.570 -0.034 0.000 2.512 262 I HA 0.256 4.431 4.170 0.008 0.000 0.287 262 I C -0.917 175.203 176.117 0.005 0.000 1.069 262 I CA -0.899 60.390 61.300 -0.019 0.000 1.056 262 I CB 2.891 40.880 38.000 -0.017 0.000 1.229 262 I HN -0.386 nan 8.210 nan 0.000 0.429 263 V N 7.304 127.224 119.914 0.009 0.000 2.409 263 V HA 0.464 4.589 4.120 0.008 0.000 0.291 263 V C -0.089 176.020 176.094 0.024 0.000 1.020 263 V CA -0.429 61.881 62.300 0.017 0.000 0.848 263 V CB 1.924 33.755 31.823 0.012 0.000 0.990 263 V HN 0.468 nan 8.190 nan 0.000 0.430 264 I N 6.329 126.915 120.570 0.026 0.000 2.330 264 I HA 0.373 4.548 4.170 0.008 0.000 0.286 264 I C -0.786 175.354 176.117 0.039 0.000 1.025 264 I CA -0.326 60.996 61.300 0.037 0.000 1.197 264 I CB 1.191 39.209 38.000 0.029 0.000 1.358 264 I HN 0.381 nan 8.210 nan 0.000 0.467 265 L N 7.406 128.669 121.223 0.067 0.000 2.282 265 L HA 0.416 4.761 4.340 0.008 0.000 0.288 265 L C -0.081 176.838 176.870 0.082 0.000 1.033 265 L CA -0.252 54.651 54.840 0.105 0.000 0.807 265 L CB 1.015 43.180 42.059 0.176 0.000 1.209 265 L HN 0.566 nan 8.230 nan 0.000 0.423 266 E N 1.614 121.844 120.200 0.050 0.000 2.266 266 E HA 0.937 5.292 4.350 0.008 0.000 0.268 266 E C -0.327 176.236 176.600 -0.062 0.000 0.879 266 E CA -0.862 55.538 56.400 -0.002 0.000 0.762 266 E CB 2.232 31.928 29.700 -0.007 0.000 1.199 266 E HN 0.629 nan 8.360 nan 0.000 0.422 267 G N 0.831 109.545 108.800 -0.143 0.000 2.356 267 G HA2 0.209 4.174 3.960 0.008 0.000 0.294 267 G HA3 0.209 4.174 3.960 0.008 0.000 0.294 267 G C -0.131 174.517 174.900 -0.420 0.000 1.423 267 G CA -0.848 44.076 45.100 -0.295 0.000 0.806 267 G HN 0.481 nan 8.290 nan 0.000 0.527 268 L N -0.950 119.852 121.223 -0.702 0.000 2.072 268 L HA 0.068 4.413 4.340 0.008 0.000 0.205 268 L C 1.478 177.709 176.870 -1.066 0.000 1.079 268 L CA 1.094 55.343 54.840 -0.985 0.000 0.752 268 L CB -0.181 40.932 42.059 -1.578 0.000 0.906 268 L HN 0.538 nan 8.230 nan 0.000 0.436 269 Y N -1.101 118.742 120.300 -0.762 0.000 2.681 269 Y HA 0.252 4.807 4.550 0.009 0.000 0.267 269 Y C 1.578 177.218 175.900 -0.433 0.000 1.166 269 Y CA -0.606 56.975 58.100 -0.864 0.000 1.209 269 Y CB -0.531 36.737 38.460 -1.988 0.000 1.161 269 Y HN 0.008 nan 8.280 nan 0.000 0.534 270 L N -0.341 120.789 121.223 -0.154 0.000 2.456 270 L HA -0.080 4.265 4.340 0.008 0.000 0.224 270 L C 0.818 177.781 176.870 0.156 0.000 1.148 270 L CA 1.268 56.149 54.840 0.067 0.000 0.825 270 L CB -0.097 41.990 42.059 0.047 0.000 0.937 270 L HN 0.287 nan 8.230 nan 0.000 0.450 271 L N -1.560 119.731 121.223 0.114 0.000 3.288 271 L HA 0.223 4.568 4.340 0.008 0.000 0.293 271 L C -0.506 176.457 176.870 0.154 0.000 1.294 271 L CA -0.471 54.434 54.840 0.109 0.000 1.006 271 L CB 0.307 42.376 42.059 0.017 0.000 1.407 271 L HN 0.007 nan 8.230 nan 0.000 0.592 272 Y N 1.816 122.159 120.300 0.071 0.000 2.336 272 Y HA 0.088 4.643 4.550 0.008 0.000 0.335 272 Y C 1.113 177.096 175.900 0.137 0.000 1.046 272 Y CA -0.997 57.144 58.100 0.069 0.000 1.198 272 Y CB 0.869 39.277 38.460 -0.086 0.000 1.182 272 Y HN 0.274 nan 8.280 nan 0.000 0.502 273 D N 2.371 122.689 120.400 -0.135 0.000 2.346 273 D HA -0.013 4.632 4.640 0.008 0.000 0.248 273 D C -0.418 175.895 176.300 0.021 0.000 1.173 273 D CA 0.365 54.350 54.000 -0.025 0.000 0.878 273 D CB -0.023 40.752 40.800 -0.042 0.000 0.919 273 D HN 0.300 nan 8.370 nan 0.000 0.513 274 Q N 0.403 120.276 119.800 0.121 0.000 2.399 274 Q HA 0.293 4.638 4.340 0.008 0.000 0.276 274 Q C 0.786 176.950 176.000 0.273 0.000 1.098 274 Q CA -0.605 55.309 55.803 0.185 0.000 0.827 274 Q CB 2.229 31.074 28.738 0.178 0.000 1.386 274 Q HN 0.356 nan 8.270 nan 0.000 0.443 275 E N 0.818 121.109 120.200 0.153 0.000 3.551 275 E HA -0.421 3.934 4.350 0.008 0.000 0.403 275 E C 0.221 176.835 176.600 0.022 0.000 1.596 275 E CA 2.103 58.548 56.400 0.074 0.000 1.713 275 E CB -0.937 28.792 29.700 0.049 0.000 1.618 275 E HN 0.764 nan 8.360 nan 0.000 0.429 276 N N -0.249 118.374 118.700 -0.128 0.000 2.309 276 N HA -0.039 4.706 4.740 0.008 0.000 0.182 276 N C 1.624 177.055 175.510 -0.131 0.000 1.018 276 N CA 1.150 54.086 53.050 -0.191 0.000 0.876 276 N CB -0.254 38.031 38.487 -0.336 0.000 0.972 276 N HN 0.322 nan 8.380 nan 0.000 0.434 277 W N 1.738 123.095 121.300 0.095 0.000 2.363 277 W HA -0.069 4.596 4.660 0.008 0.000 0.296 277 W C 2.338 178.937 176.519 0.132 0.000 1.212 277 W CA 0.365 57.780 57.345 0.116 0.000 1.260 277 W CB -0.089 29.462 29.460 0.152 0.000 1.131 277 W HN -0.004 nan 8.180 nan 0.000 0.530 278 K N 1.362 121.958 120.400 0.326 0.000 2.147 278 K HA -0.188 4.137 4.320 0.008 0.000 0.205 278 K C 1.533 178.243 176.600 0.185 0.000 1.049 278 K CA 1.364 57.785 56.287 0.222 0.000 0.936 278 K CB -0.137 32.454 32.500 0.152 0.000 0.722 278 K HN 0.097 nan 8.250 nan 0.000 0.446 279 K N 0.242 120.726 120.400 0.141 0.000 2.432 279 K HA 0.016 4.341 4.320 0.008 0.000 0.196 279 K C 1.814 178.482 176.600 0.112 0.000 1.038 279 K CA 0.457 56.803 56.287 0.098 0.000 0.986 279 K CB 0.095 32.620 32.500 0.041 0.000 0.782 279 K HN 0.179 nan 8.250 nan 0.000 0.485 280 I N 0.367 121.043 120.570 0.178 0.000 2.142 280 I HA -0.332 3.843 4.170 0.008 0.000 0.240 280 I C 2.363 178.580 176.117 0.166 0.000 1.078 280 I CA 1.394 62.810 61.300 0.193 0.000 1.343 280 I CB -0.335 37.856 38.000 0.318 0.000 1.046 280 I HN 0.129 nan 8.210 nan 0.000 0.405 281 Y N 2.020 122.376 120.300 0.095 0.000 2.053 281 Y HA -0.369 4.185 4.550 0.008 0.000 0.277 281 Y C 2.679 178.599 175.900 0.032 0.000 1.159 281 Y CA 2.205 60.339 58.100 0.057 0.000 1.125 281 Y CB -0.416 38.074 38.460 0.049 0.000 0.969 281 Y HN -0.023 nan 8.280 nan 0.000 0.492 282 K N -0.802 119.588 120.400 -0.017 0.000 2.063 282 K HA -0.189 4.136 4.320 0.008 0.000 0.208 282 K C 1.977 178.491 176.600 -0.145 0.000 1.048 282 K CA 2.120 58.329 56.287 -0.130 0.000 0.928 282 K CB -0.394 32.124 32.500 0.030 0.000 0.713 282 K HN 0.396 nan 8.250 nan 0.000 0.442 283 T N 1.577 116.089 114.554 -0.070 0.000 2.720 283 T HA -0.123 4.232 4.350 0.008 0.000 0.268 283 T C 1.707 176.347 174.700 -0.101 0.000 1.037 283 T CA 1.452 63.511 62.100 -0.069 0.000 1.144 283 T CB -0.054 68.790 68.868 -0.041 0.000 0.864 283 T HN 0.185 nan 8.240 nan 0.000 0.444 284 L N 0.269 121.419 121.223 -0.121 0.000 2.162 284 L HA 0.173 4.518 4.340 0.008 0.000 0.205 284 L C 3.019 179.769 176.870 -0.201 0.000 1.086 284 L CA 0.712 55.476 54.840 -0.127 0.000 0.778 284 L CB -0.596 41.417 42.059 -0.077 0.000 0.928 284 L HN 0.205 nan 8.230 nan 0.000 0.446 285 A N -0.038 122.556 122.820 -0.376 0.000 1.933 285 A HA -0.211 4.114 4.320 0.008 0.000 0.218 285 A C 1.751 179.180 177.584 -0.259 0.000 1.175 285 A CA 1.723 53.483 52.037 -0.462 0.000 0.628 285 A CB -0.444 17.937 19.000 -1.032 0.000 0.814 285 A HN 0.302 nan 8.150 nan 0.000 0.444 286 D N -0.282 119.994 120.400 -0.207 0.000 2.384 286 D HA -0.087 4.558 4.640 0.008 0.000 0.222 286 D C 2.053 178.298 176.300 -0.091 0.000 0.976 286 D CA 1.572 55.498 54.000 -0.123 0.000 0.915 286 D CB -0.337 40.407 40.800 -0.094 0.000 0.896 286 D HN 0.671 nan 8.370 nan 0.000 0.523 287 T N -3.572 110.925 114.554 -0.096 0.000 3.023 287 T HA 0.135 4.490 4.350 0.008 0.000 0.266 287 T C 1.810 176.473 174.700 -0.060 0.000 1.093 287 T CA 0.915 62.975 62.100 -0.067 0.000 1.129 287 T CB 0.058 68.890 68.868 -0.060 0.000 0.899 287 T HN 0.172 nan 8.240 nan 0.000 0.491 288 G N 1.057 109.813 108.800 -0.074 0.000 2.143 288 G HA2 -0.015 3.950 3.960 0.008 0.000 0.249 288 G HA3 -0.015 3.950 3.960 0.008 0.000 0.249 288 G C 0.319 175.186 174.900 -0.055 0.000 0.981 288 G CA -0.239 44.825 45.100 -0.060 0.000 0.665 288 G HN 1.508 nan 8.290 nan 0.000 0.528 289 A N -0.621 122.163 122.820 -0.060 0.000 3.355 289 A HA 0.744 5.069 4.320 0.008 0.000 0.290 289 A C -0.492 177.060 177.584 -0.053 0.000 0.973 289 A CA 0.100 52.106 52.037 -0.051 0.000 0.933 289 A CB 0.549 19.523 19.000 -0.044 0.000 1.138 289 A HN 1.458 nan 8.150 nan 0.000 0.490 290 L N 0.479 121.665 121.223 -0.062 0.000 2.408 290 L HA 0.766 5.111 4.340 0.008 0.000 0.268 290 L C -1.550 175.283 176.870 -0.062 0.000 0.986 290 L CA -0.467 54.337 54.840 -0.060 0.000 0.820 290 L CB 1.703 43.706 42.059 -0.094 0.000 1.303 290 L HN 0.370 nan 8.230 nan 0.000 0.411 291 L N 5.316 126.498 121.223 -0.068 0.000 2.346 291 L HA 0.740 5.084 4.340 0.008 0.000 0.276 291 L C -1.092 175.630 176.870 -0.247 0.000 1.006 291 L CA -0.955 53.783 54.840 -0.170 0.000 0.817 291 L CB 2.152 44.150 42.059 -0.101 0.000 1.272 291 L HN 0.369 nan 8.230 nan 0.000 0.421 292 V N 2.956 122.622 119.914 -0.413 0.000 2.487 292 V HA 0.462 4.587 4.120 0.008 0.000 0.298 292 V C -1.224 174.530 176.094 -0.566 0.000 1.028 292 V CA -0.668 61.444 62.300 -0.313 0.000 0.860 292 V CB 1.656 33.433 31.823 -0.077 0.000 0.991 292 V HN 0.423 nan 8.190 nan 0.000 0.427 293 Y N 3.060 123.345 120.300 -0.024 0.000 2.425 293 Y HA 0.690 5.247 4.550 0.011 0.000 0.344 293 Y C 0.062 175.897 175.900 -0.109 0.000 0.969 293 Y CA -0.987 57.077 58.100 -0.060 0.000 1.052 293 Y CB 2.085 40.524 38.460 -0.034 0.000 1.215 293 Y HN 0.365 nan 8.280 nan 0.000 0.451 294 K N 4.228 124.605 120.400 -0.039 0.000 2.471 294 K HA 0.487 4.812 4.320 0.008 0.000 0.252 294 K C -1.270 175.279 176.600 -0.086 0.000 0.938 294 K CA -0.446 55.751 56.287 -0.151 0.000 0.796 294 K CB 1.231 33.483 32.500 -0.414 0.000 1.161 294 K HN 0.811 nan 8.250 nan 0.000 0.425 295 I N 3.160 123.714 120.570 -0.026 0.000 2.416 295 I HA 0.065 4.240 4.170 0.008 0.000 0.288 295 I C -0.031 176.112 176.117 0.042 0.000 1.051 295 I CA -0.235 61.071 61.300 0.010 0.000 1.375 295 I CB 0.761 38.762 38.000 0.002 0.000 1.407 295 I HN 0.314 nan 8.210 nan 0.000 0.516 296 D N 7.199 127.645 120.400 0.077 0.000 2.329 296 D HA 0.368 5.013 4.640 0.008 0.000 0.232 296 D C 0.052 176.394 176.300 0.070 0.000 1.088 296 D CA -0.286 53.777 54.000 0.105 0.000 0.835 296 D CB 1.225 42.105 40.800 0.133 0.000 1.078 296 D HN 0.371 nan 8.370 nan 0.000 0.495 297 I N -1.257 119.363 120.570 0.082 0.000 2.764 297 I HA 0.366 4.540 4.170 0.008 0.000 0.294 297 I C 0.214 176.386 176.117 0.093 0.000 1.045 297 I CA -0.606 60.739 61.300 0.075 0.000 1.340 297 I CB 1.211 39.268 38.000 0.095 0.000 1.436 297 I HN 0.052 nan 8.210 nan 0.000 0.567 298 D N 3.312 123.752 120.400 0.067 0.000 2.380 298 D HA 0.052 4.697 4.640 0.008 0.000 0.230 298 D C 0.490 176.860 176.300 0.117 0.000 1.154 298 D CA -0.238 53.810 54.000 0.080 0.000 0.859 298 D CB 0.712 41.532 40.800 0.033 0.000 1.045 298 D HN 0.722 nan 8.370 nan 0.000 0.495 299 Y N 4.299 124.636 120.300 0.062 0.000 2.014 299 Y HA -0.292 4.263 4.550 0.008 0.000 0.272 299 Y C 1.976 177.898 175.900 0.037 0.000 1.164 299 Y CA 1.887 60.049 58.100 0.103 0.000 1.114 299 Y CB 0.254 38.781 38.460 0.112 0.000 0.961 299 Y HN 0.461 nan 8.280 nan 0.000 0.489 300 E N -0.063 120.248 120.200 0.185 0.000 2.049 300 E HA -0.275 4.080 4.350 0.008 0.000 0.198 300 E C 2.373 178.919 176.600 -0.089 0.000 1.007 300 E CA 1.340 57.769 56.400 0.048 0.000 0.809 300 E CB -0.747 29.003 29.700 0.083 0.000 0.749 300 E HN 0.575 nan 8.360 nan 0.000 0.450 301 A N 0.488 123.280 122.820 -0.047 0.000 1.933 301 A HA -0.138 4.187 4.320 0.008 0.000 0.218 301 A C 2.428 179.932 177.584 -0.133 0.000 1.175 301 A CA 2.033 54.036 52.037 -0.055 0.000 0.628 301 A CB -0.698 18.315 19.000 0.021 0.000 0.814 301 A HN 0.244 nan 8.150 nan 0.000 0.444 302 T N -0.697 113.749 114.554 -0.179 0.000 2.857 302 T HA -0.094 4.261 4.350 0.008 0.000 0.266 302 T C 1.841 176.144 174.700 -0.662 0.000 1.048 302 T CA 1.273 63.218 62.100 -0.258 0.000 1.139 302 T CB -0.162 68.636 68.868 -0.116 0.000 0.874 302 T HN 0.703 nan 8.240 nan 0.000 0.455 303 E N 1.153 120.755 120.200 -0.997 0.000 2.085 303 E HA -0.225 4.130 4.350 0.008 0.000 0.194 303 E C 2.226 178.348 176.600 -0.797 0.000 0.994 303 E CA 1.259 56.701 56.400 -1.596 0.000 0.801 303 E CB -0.048 29.055 29.700 -0.995 0.000 0.743 303 E HN 0.598 nan 8.360 nan 0.000 0.453 304 E N 0.482 120.420 120.200 -0.437 0.000 2.072 304 E HA -0.241 4.114 4.350 0.008 0.000 0.191 304 E C 2.314 178.785 176.600 -0.215 0.000 0.985 304 E CA 0.858 57.107 56.400 -0.251 0.000 0.801 304 E CB -0.073 29.536 29.700 -0.151 0.000 0.750 304 E HN 0.122 nan 8.360 nan 0.000 0.452 305 R N 0.121 120.491 120.500 -0.216 0.000 2.083 305 R HA -0.135 4.210 4.340 0.008 0.000 0.237 305 R C 2.293 178.523 176.300 -0.118 0.000 1.137 305 R CA 1.655 57.672 56.100 -0.139 0.000 0.951 305 R CB -0.163 30.073 30.300 -0.107 0.000 0.851 305 R HN 0.109 nan 8.270 nan 0.000 0.434 306 V N 0.902 120.704 119.914 -0.188 0.000 2.427 306 V HA -0.161 3.964 4.120 0.008 0.000 0.248 306 V C 2.451 178.526 176.094 -0.033 0.000 1.051 306 V CA 1.728 63.994 62.300 -0.056 0.000 1.048 306 V CB -0.594 31.212 31.823 -0.029 0.000 0.666 306 V HN 0.547 nan 8.190 nan 0.000 0.456 307 A N -0.085 122.623 122.820 -0.186 0.000 1.908 307 A HA -0.254 4.071 4.320 0.008 0.000 0.218 307 A C 2.300 179.875 177.584 -0.015 0.000 1.181 307 A CA 2.023 53.982 52.037 -0.131 0.000 0.627 307 A CB -0.436 18.471 19.000 -0.154 0.000 0.818 307 A HN 0.534 nan 8.150 nan 0.000 0.445 308 K N -0.697 119.684 120.400 -0.032 0.000 2.097 308 K HA -0.118 4.207 4.320 0.008 0.000 0.206 308 K C 2.303 178.921 176.600 0.031 0.000 1.049 308 K CA 1.381 57.663 56.287 -0.007 0.000 0.933 308 K CB -0.189 32.291 32.500 -0.034 0.000 0.717 308 K HN 0.415 nan 8.250 nan 0.000 0.442 309 R N -0.075 120.461 120.500 0.059 0.000 2.081 309 R HA -0.130 4.215 4.340 0.008 0.000 0.235 309 R C 2.158 178.501 176.300 0.072 0.000 1.131 309 R CA 1.475 57.608 56.100 0.056 0.000 0.960 309 R CB -0.384 29.954 30.300 0.063 0.000 0.856 309 R HN 0.314 nan 8.270 nan 0.000 0.436 310 H N 0.183 119.248 119.070 -0.008 0.000 2.387 310 H HA -0.102 4.459 4.556 0.008 0.000 0.299 310 H C 1.755 177.085 175.328 0.003 0.000 1.090 310 H CA 1.226 57.278 56.048 0.006 0.000 1.332 310 H CB -0.128 29.646 29.762 0.020 0.000 1.386 310 H HN 0.043 nan 8.280 nan 0.000 0.516 311 L N 0.680 121.975 121.223 0.121 0.000 2.027 311 L HA -0.144 4.201 4.340 0.008 0.000 0.206 311 L C 1.847 178.735 176.870 0.031 0.000 1.074 311 L CA 1.648 56.524 54.840 0.060 0.000 0.745 311 L CB -0.491 41.589 42.059 0.036 0.000 0.898 311 L HN 0.222 nan 8.230 nan 0.000 0.433 312 Q N -1.177 118.635 119.800 0.020 0.000 2.224 312 Q HA -0.104 4.241 4.340 0.008 0.000 0.203 312 Q C 1.876 177.874 176.000 -0.003 0.000 0.970 312 Q CA 1.537 57.341 55.803 0.002 0.000 0.865 312 Q CB -0.086 28.647 28.738 -0.008 0.000 0.922 312 Q HN 0.482 nan 8.270 nan 0.000 0.445 313 S N -0.929 114.766 115.700 -0.010 0.000 2.593 313 S HA 0.146 4.621 4.470 0.008 0.000 0.217 313 S C 1.237 175.831 174.600 -0.010 0.000 0.966 313 S CA 0.514 58.700 58.200 -0.023 0.000 0.914 313 S CB 0.605 63.765 63.200 -0.067 0.000 0.776 313 S HN 0.650 nan 8.310 nan 0.000 0.523 314 G N 1.146 109.950 108.800 0.007 0.000 2.179 314 G HA2 -0.259 3.706 3.960 0.008 0.000 0.260 314 G HA3 -0.259 3.706 3.960 0.008 0.000 0.260 314 G C 0.628 175.543 174.900 0.024 0.000 0.977 314 G CA 0.399 45.508 45.100 0.015 0.000 0.641 314 G HN 0.437 nan 8.290 nan 0.000 0.533 315 L N 0.155 121.393 121.223 0.026 0.000 2.191 315 L HA 0.266 4.611 4.340 0.008 0.000 0.212 315 L C 1.736 178.657 176.870 0.086 0.000 1.103 315 L CA 2.054 56.924 54.840 0.050 0.000 0.769 315 L CB -0.465 41.614 42.059 0.034 0.000 0.908 315 L HN 0.830 nan 8.230 nan 0.000 0.438 316 V N -6.178 113.789 119.914 0.089 0.000 3.102 316 V HA 0.556 4.681 4.120 0.008 0.000 0.312 316 V C 0.843 176.966 176.094 0.049 0.000 1.135 316 V CA -0.058 62.287 62.300 0.074 0.000 1.022 316 V CB 1.338 33.213 31.823 0.086 0.000 1.056 316 V HN 0.103 nan 8.190 nan 0.000 0.436 317 T N -1.866 112.710 114.554 0.037 0.000 3.037 317 T HA 0.273 4.628 4.350 0.008 0.000 0.251 317 T C 0.692 175.405 174.700 0.022 0.000 1.079 317 T CA 0.868 62.984 62.100 0.026 0.000 1.067 317 T CB -0.287 68.594 68.868 0.021 0.000 0.948 317 T HN 1.513 nan 8.240 nan 0.000 0.496 318 T N -1.552 113.015 114.554 0.023 0.000 2.883 318 T HA 0.598 4.953 4.350 0.008 0.000 0.301 318 T C 0.624 175.332 174.700 0.013 0.000 1.158 318 T CA -0.785 61.324 62.100 0.015 0.000 1.007 318 T CB 1.503 70.378 68.868 0.012 0.000 1.186 318 T HN -0.102 nan 8.240 nan 0.000 0.499 319 I N 1.799 122.371 120.570 0.004 0.000 2.361 319 I HA 0.059 4.234 4.170 0.008 0.000 0.251 319 I C 2.549 178.659 176.117 -0.011 0.000 1.133 319 I CA 2.050 63.345 61.300 -0.008 0.000 1.413 319 I CB -0.793 37.197 38.000 -0.017 0.000 1.073 319 I HN 0.897 nan 8.210 nan 0.000 0.424 320 A N -0.177 122.642 122.820 -0.001 0.000 1.902 320 A HA -0.251 4.074 4.320 0.008 0.000 0.217 320 A C 2.233 179.822 177.584 0.009 0.000 1.181 320 A CA 1.999 54.038 52.037 0.004 0.000 0.623 320 A CB -0.796 18.210 19.000 0.009 0.000 0.818 320 A HN 0.567 nan 8.150 nan 0.000 0.443 321 E N -0.775 119.433 120.200 0.013 0.000 2.153 321 E HA -0.100 4.255 4.350 0.008 0.000 0.194 321 E C 2.085 178.691 176.600 0.009 0.000 0.988 321 E CA 0.739 57.151 56.400 0.019 0.000 0.811 321 E CB -0.319 29.398 29.700 0.027 0.000 0.746 321 E HN 0.627 nan 8.360 nan 0.000 0.466 322 G N 0.973 109.769 108.800 -0.007 0.000 2.402 322 G HA2 -0.246 3.719 3.960 0.008 0.000 0.216 322 G HA3 -0.246 3.719 3.960 0.008 0.000 0.216 322 G C 1.515 176.368 174.900 -0.079 0.000 1.162 322 G CA 0.319 45.382 45.100 -0.061 0.000 0.777 322 G HN 0.090 nan 8.290 nan 0.000 0.539 323 R N 0.089 120.565 120.500 -0.040 0.000 2.096 323 R HA -0.029 4.316 4.340 0.008 0.000 0.235 323 R C 2.421 178.767 176.300 0.077 0.000 1.127 323 R CA 1.325 57.421 56.100 -0.007 0.000 0.968 323 R CB -0.197 30.097 30.300 -0.010 0.000 0.861 323 R HN 0.381 nan 8.270 nan 0.000 0.440 324 E N 1.523 121.752 120.200 0.049 0.000 2.077 324 E HA -0.212 4.143 4.350 0.008 0.000 0.193 324 E C 1.793 178.427 176.600 0.056 0.000 0.989 324 E CA 1.601 58.036 56.400 0.059 0.000 0.800 324 E CB -0.013 29.711 29.700 0.040 0.000 0.746 324 E HN 0.154 nan 8.360 nan 0.000 0.452 325 K N -0.992 119.425 120.400 0.027 0.000 2.097 325 K HA -0.165 4.160 4.320 0.008 0.000 0.206 325 K C 2.106 178.715 176.600 0.015 0.000 1.049 325 K CA 1.341 57.633 56.287 0.008 0.000 0.933 325 K CB -0.415 32.065 32.500 -0.034 0.000 0.717 325 K HN 0.226 nan 8.250 nan 0.000 0.442 326 F N 1.819 121.684 119.950 -0.141 0.000 2.102 326 F HA -0.138 4.394 4.527 0.009 0.000 0.298 326 F C 2.106 177.886 175.800 -0.033 0.000 1.105 326 F CA 1.528 59.451 58.000 -0.128 0.000 1.239 326 F CB -0.040 38.851 39.000 -0.183 0.000 0.991 326 F HN -0.055 nan 8.300 nan 0.000 0.474 327 R N -0.129 120.462 120.500 0.151 0.000 2.096 327 R HA -0.124 4.221 4.340 0.008 0.000 0.235 327 R C 2.354 178.667 176.300 0.022 0.000 1.127 327 R CA 1.632 57.807 56.100 0.125 0.000 0.968 327 R CB -0.724 29.695 30.300 0.199 0.000 0.861 327 R HN 0.444 nan 8.270 nan 0.000 0.440 328 S N -0.063 115.645 115.700 0.013 0.000 2.501 328 S HA 0.007 4.482 4.470 0.008 0.000 0.220 328 S C 0.753 175.345 174.600 -0.015 0.000 0.997 328 S CA -0.190 58.014 58.200 0.007 0.000 0.919 328 S CB 0.054 63.267 63.200 0.022 0.000 0.778 328 S HN 0.077 nan 8.310 nan 0.000 0.523 329 N N 1.965 120.634 118.700 -0.051 0.000 2.485 329 N HA 0.237 4.982 4.740 0.008 0.000 0.243 329 N C -0.664 174.791 175.510 -0.092 0.000 0.987 329 N CA -0.205 52.818 53.050 -0.044 0.000 0.940 329 N CB 1.217 39.693 38.487 -0.020 0.000 1.122 329 N HN 0.018 nan 8.380 nan 0.000 0.509 330 D N 3.025 123.401 120.400 -0.040 0.000 2.350 330 D HA -0.053 4.592 4.640 0.008 0.000 0.216 330 D C 1.570 177.864 176.300 -0.011 0.000 0.968 330 D CA 0.580 54.560 54.000 -0.032 0.000 0.894 330 D CB 0.518 41.332 40.800 0.023 0.000 0.909 330 D HN 0.584 nan 8.370 nan 0.000 0.520 331 L N -0.349 120.878 121.223 0.007 0.000 2.341 331 L HA 0.031 4.376 4.340 0.008 0.000 0.214 331 L C 2.149 179.019 176.870 0.001 0.000 1.115 331 L CA 0.345 55.214 54.840 0.049 0.000 0.820 331 L CB 0.070 42.180 42.059 0.084 0.000 0.944 331 L HN 0.026 nan 8.230 nan 0.000 0.452 332 L N -0.166 121.010 121.223 -0.078 0.000 2.221 332 L HA -0.026 4.319 4.340 0.008 0.000 0.202 332 L C 1.923 178.563 176.870 -0.384 0.000 1.074 332 L CA 0.623 55.389 54.840 -0.123 0.000 0.795 332 L CB -0.313 41.693 42.059 -0.088 0.000 0.960 332 L HN 0.392 nan 8.230 nan 0.000 0.458 333 N N 0.123 118.413 118.700 -0.683 0.000 2.461 333 N HA 0.003 4.748 4.740 0.008 0.000 0.188 333 N C 1.282 176.661 175.510 -0.218 0.000 1.134 333 N CA 0.921 53.439 53.050 -0.886 0.000 0.878 333 N CB 0.161 38.180 38.487 -0.780 0.000 0.972 333 N HN 0.249 nan 8.380 nan 0.000 0.456 334 G N 0.190 108.926 108.800 -0.105 0.000 2.176 334 G HA2 -0.377 3.588 3.960 0.008 0.000 0.253 334 G HA3 -0.377 3.588 3.960 0.008 0.000 0.253 334 G C 1.142 176.070 174.900 0.047 0.000 0.979 334 G CA 0.340 45.443 45.100 0.005 0.000 0.641 334 G HN 0.412 nan 8.290 nan 0.000 0.530 335 R N 0.007 120.526 120.500 0.031 0.000 2.096 335 R HA -0.042 4.303 4.340 0.008 0.000 0.235 335 R C 2.104 178.461 176.300 0.094 0.000 1.127 335 R CA 1.738 57.869 56.100 0.052 0.000 0.968 335 R CB -0.341 29.977 30.300 0.030 0.000 0.861 335 R HN 0.480 nan 8.270 nan 0.000 0.440 336 D N 0.551 121.035 120.400 0.139 0.000 2.097 336 D HA -0.110 4.535 4.640 0.008 0.000 0.195 336 D C 1.779 178.299 176.300 0.367 0.000 0.989 336 D CA 1.040 55.203 54.000 0.272 0.000 0.827 336 D CB 0.036 40.998 40.800 0.270 0.000 0.966 336 D HN 0.107 nan 8.370 nan 0.000 0.456 337 I N 0.535 121.282 120.570 0.295 0.000 2.226 337 I HA -0.234 3.941 4.170 0.008 0.000 0.245 337 I C 1.708 177.931 176.117 0.177 0.000 1.100 337 I CA 1.116 62.593 61.300 0.296 0.000 1.374 337 I CB -0.202 37.885 38.000 0.144 0.000 1.057 337 I HN 0.058 nan 8.210 nan 0.000 0.413 338 D N 0.682 121.149 120.400 0.113 0.000 2.117 338 D HA -0.136 4.509 4.640 0.008 0.000 0.198 338 D C 1.863 178.169 176.300 0.010 0.000 0.982 338 D CA 1.049 55.088 54.000 0.065 0.000 0.828 338 D CB -0.478 40.357 40.800 0.057 0.000 0.967 338 D HN 0.288 nan 8.370 nan 0.000 0.464 339 N N 0.301 118.993 118.700 -0.013 0.000 2.309 339 N HA -0.112 4.633 4.740 0.008 0.000 0.182 339 N C 1.054 176.352 175.510 -0.353 0.000 1.018 339 N CA 0.794 53.746 53.050 -0.163 0.000 0.876 339 N CB -0.176 38.202 38.487 -0.182 0.000 0.972 339 N HN 0.439 nan 8.380 nan 0.000 0.434 340 H N -0.437 118.554 119.070 -0.132 0.000 2.505 340 H HA 0.160 4.721 4.556 0.008 0.000 0.286 340 H C -0.040 175.147 175.328 -0.235 0.000 1.072 340 H CA -0.565 55.295 56.048 -0.314 0.000 1.141 340 H CB 0.266 29.537 29.762 -0.819 0.000 1.550 340 H HN 0.058 nan 8.280 nan 0.000 0.547 341 L N 2.991 124.192 121.223 -0.037 0.000 2.462 341 L HA 0.074 4.419 4.340 0.008 0.000 0.272 341 L C 0.709 177.547 176.870 -0.054 0.000 1.166 341 L CA -0.156 54.674 54.840 -0.017 0.000 0.880 341 L CB -0.038 42.026 42.059 0.009 0.000 1.142 341 L HN 0.154 nan 8.230 nan 0.000 0.473 342 I N 2.418 122.951 120.570 -0.063 0.000 2.815 342 I HA 0.092 4.267 4.170 0.008 0.000 0.291 342 I C 0.105 176.149 176.117 -0.122 0.000 1.209 342 I CA -0.259 60.987 61.300 -0.091 0.000 1.431 342 I CB 0.152 38.085 38.000 -0.112 0.000 1.351 342 I HN 0.469 nan 8.210 nan 0.000 0.585 343 K N 7.285 127.626 120.400 -0.099 0.000 2.127 343 K HA 0.318 4.643 4.320 0.008 0.000 0.261 343 K C -0.397 176.135 176.600 -0.114 0.000 1.129 343 K CA -0.155 56.079 56.287 -0.087 0.000 0.993 343 K CB 0.168 32.634 32.500 -0.057 0.000 1.410 343 K HN 0.654 nan 8.250 nan 0.000 0.380 344 V N -1.345 118.469 119.914 -0.167 0.000 3.040 344 V HA 0.367 4.492 4.120 0.008 0.000 0.312 344 V C 0.704 176.736 176.094 -0.103 0.000 1.115 344 V CA -0.914 61.276 62.300 -0.184 0.000 0.998 344 V CB 2.119 33.652 31.823 -0.484 0.000 1.042 344 V HN 0.513 nan 8.190 nan 0.000 0.433 345 D N 0.202 120.576 120.400 -0.043 0.000 2.340 345 D HA -0.022 4.623 4.640 0.008 0.000 0.220 345 D C 0.716 177.016 176.300 -0.000 0.000 1.039 345 D CA 0.410 54.403 54.000 -0.012 0.000 0.866 345 D CB -0.058 40.744 40.800 0.004 0.000 0.913 345 D HN 0.753 nan 8.370 nan 0.000 0.523 346 N N 0.217 118.916 118.700 -0.001 0.000 2.214 346 N HA 0.201 4.946 4.740 0.008 0.000 0.214 346 N C -0.071 175.418 175.510 -0.036 0.000 1.132 346 N CA -0.269 52.786 53.050 0.008 0.000 0.856 346 N CB 0.928 39.456 38.487 0.070 0.000 1.020 346 N HN 0.098 nan 8.380 nan 0.000 0.509 347 I N 2.096 122.635 120.570 -0.050 0.000 2.363 347 I HA 0.071 4.246 4.170 0.008 0.000 0.292 347 I C -0.103 176.002 176.117 -0.020 0.000 1.075 347 I CA -0.311 60.936 61.300 -0.087 0.000 1.333 347 I CB 0.864 38.796 38.000 -0.114 0.000 1.415 347 I HN -0.207 nan 8.210 nan 0.000 0.502 348 V N 6.808 126.673 119.914 -0.081 0.000 2.368 348 V HA 0.103 4.228 4.120 0.008 0.000 0.266 348 V C 0.015 176.170 176.094 0.101 0.000 1.045 348 V CA -0.537 61.791 62.300 0.047 0.000 0.899 348 V CB 0.042 31.884 31.823 0.032 0.000 1.006 348 V HN 0.531 nan 8.190 nan 0.000 0.470 349 H N 5.103 124.213 119.070 0.068 0.000 2.767 349 H HA 0.550 5.111 4.556 0.008 0.000 0.316 349 H C 0.262 175.638 175.328 0.081 0.000 1.059 349 H CA 0.018 56.107 56.048 0.068 0.000 1.461 349 H CB 0.645 30.427 29.762 0.034 0.000 1.475 349 H HN 0.717 nan 8.280 nan 0.000 0.531 350 I N -0.144 120.515 120.570 0.149 0.000 2.846 350 I HA 0.659 4.834 4.170 0.008 0.000 0.307 350 I C -0.522 175.627 176.117 0.053 0.000 1.053 350 I CA -1.425 59.928 61.300 0.089 0.000 1.050 350 I CB 2.196 40.220 38.000 0.040 0.000 1.239 350 I HN 0.212 nan 8.210 nan 0.000 0.439 351 R N 2.427 122.939 120.500 0.019 0.000 2.668 351 R HA 0.407 4.752 4.340 0.008 0.000 0.279 351 R C -0.907 175.360 176.300 -0.055 0.000 0.976 351 R CA -0.839 55.256 56.100 -0.008 0.000 0.978 351 R CB 1.049 31.343 30.300 -0.011 0.000 1.133 351 R HN 0.793 nan 8.270 nan 0.000 0.484 352 N N 1.078 119.720 118.700 -0.097 0.000 2.664 352 N HA 0.082 4.827 4.740 0.008 0.000 0.287 352 N C -1.455 173.820 175.510 -0.391 0.000 1.869 352 N CA -0.130 52.805 53.050 -0.191 0.000 0.832 352 N CB 0.426 38.841 38.487 -0.121 0.000 1.293 352 N HN 0.354 nan 8.380 nan 0.000 0.498 353 D N 0.354 120.565 120.400 -0.315 0.000 2.313 353 D HA 0.223 4.868 4.640 0.008 0.000 0.247 353 D C 0.146 176.173 176.300 -0.454 0.000 1.094 353 D CA 0.291 54.103 54.000 -0.314 0.000 0.925 353 D CB 0.991 41.719 40.800 -0.120 0.000 1.188 353 D HN 0.425 nan 8.370 nan 0.000 0.430 354 H N 0.000 119.070 119.070 0.000 0.000 2.539 354 H HA 0.000 4.560 4.556 0.006 0.000 0.296 354 H CA 0.000 56.047 56.048 -0.003 0.000 1.023 354 H CB 0.000 29.757 29.762 -0.009 0.000 1.292 354 H HN 0.000 nan 8.280 nan 0.000 0.496