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 1uz6_1_F DATA FIRST_RESID 1 DATA SEQUENCE EVKLLESGGG LVQPGGSQKL ScAASGFDFS GYWMSWVRQA PGKGLEWIGE DATA SEQUENCE IPDSSTINYT PSLKDKFIIS RDNAKNTLYL QVRSEDTALY YcARETGTRF DATA SEQUENCE DYWGQGTTLT VSSATTTAPS VYPLVPXXXX XXXXSVTLGc LVKGYFPEPV DATA SEQUENCE TVKWNYGALS SGVRTVSSVL QSGFYSLSSL VTVPSSTWPS QTVIcNVAHP DATA SEQUENCE ASKTELIKRI EPR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.596 176.600 -0.006 0.000 1.382 1 E CA 0.000 56.400 56.400 0.000 0.000 0.976 1 E CB 0.000 29.702 29.700 0.003 0.000 0.812 2 V N 3.079 122.946 119.914 -0.080 0.000 2.479 2 V HA 0.255 4.379 4.120 0.006 0.000 0.281 2 V C -0.146 175.810 176.094 -0.230 0.000 1.031 2 V CA 0.737 62.948 62.300 -0.149 0.000 1.038 2 V CB 0.645 32.182 31.823 -0.477 0.000 0.981 2 V HN 0.164 nan 8.190 nan 0.000 0.478 3 K N 5.022 125.428 120.400 0.010 0.000 2.426 3 K HA 0.717 5.041 4.320 0.006 0.000 0.251 3 K C -1.290 175.439 176.600 0.214 0.000 0.941 3 K CA -0.790 55.551 56.287 0.090 0.000 0.808 3 K CB 2.515 35.062 32.500 0.079 0.000 1.265 3 K HN 0.457 nan 8.250 nan 0.000 0.432 4 L N 4.309 125.698 121.223 0.277 0.000 2.490 4 L HA 0.368 4.712 4.340 0.006 0.000 0.256 4 L C -1.056 175.900 176.870 0.143 0.000 1.089 4 L CA -0.508 54.463 54.840 0.218 0.000 0.916 4 L CB 0.745 42.970 42.059 0.276 0.000 1.188 4 L HN 0.399 nan 8.230 nan 0.000 0.476 5 L N 2.586 123.857 121.223 0.080 0.000 2.281 5 L HA 0.366 4.710 4.340 0.006 0.000 0.285 5 L C 0.240 177.145 176.870 0.059 0.000 1.074 5 L CA -0.171 54.709 54.840 0.067 0.000 0.817 5 L CB 0.896 42.979 42.059 0.040 0.000 1.168 5 L HN 0.527 nan 8.230 nan 0.000 0.434 6 E N 2.322 122.575 120.200 0.088 0.000 2.202 6 E HA 0.636 4.990 4.350 0.006 0.000 0.272 6 E C -0.675 175.981 176.600 0.093 0.000 0.951 6 E CA -0.507 55.964 56.400 0.119 0.000 0.813 6 E CB 2.204 32.008 29.700 0.174 0.000 1.151 6 E HN 0.690 nan 8.360 nan 0.000 0.398 7 S N -0.537 115.223 115.700 0.100 0.000 2.643 7 S HA 0.699 5.173 4.470 0.006 0.000 0.270 7 S C 0.467 175.098 174.600 0.051 0.000 1.166 7 S CA -0.310 57.925 58.200 0.059 0.000 0.815 7 S CB 1.492 64.718 63.200 0.043 0.000 1.139 7 S HN 0.869 nan 8.310 nan 0.000 0.472 8 G N -0.721 108.087 108.800 0.014 0.000 2.176 8 G HA2 0.080 4.044 3.960 0.006 0.000 0.232 8 G HA3 0.080 4.044 3.960 0.006 0.000 0.232 8 G C 0.657 175.524 174.900 -0.055 0.000 0.986 8 G CA 0.250 45.342 45.100 -0.014 0.000 0.643 8 G HN 1.471 nan 8.290 nan 0.000 0.522 9 G N -0.960 107.811 108.800 -0.048 0.000 2.535 9 G HA2 0.861 4.825 3.960 0.006 0.000 0.282 9 G HA3 0.861 4.825 3.960 0.006 0.000 0.282 9 G C 0.829 175.687 174.900 -0.069 0.000 1.350 9 G CA 1.026 46.084 45.100 -0.069 0.000 1.039 9 G HN 1.867 nan 8.290 nan 0.000 0.509 10 G N -1.834 106.920 108.800 -0.076 0.000 2.236 10 G HA2 0.253 4.217 3.960 0.006 0.000 0.231 10 G HA3 0.253 4.217 3.960 0.006 0.000 0.231 10 G C -1.256 173.601 174.900 -0.071 0.000 1.334 10 G CA -0.156 44.894 45.100 -0.083 0.000 1.137 10 G HN 1.181 nan 8.290 nan 0.000 0.482 11 L N 0.070 121.265 121.223 -0.046 0.000 2.325 11 L HA 0.910 5.254 4.340 0.006 0.000 0.278 11 L C -0.436 176.429 176.870 -0.008 0.000 1.023 11 L CA -1.037 53.795 54.840 -0.013 0.000 0.811 11 L CB 1.782 43.861 42.059 0.034 0.000 1.249 11 L HN 1.071 nan 8.230 nan 0.000 0.431 12 V N 3.432 123.345 119.914 -0.001 0.000 3.012 12 V HA 0.444 4.568 4.120 0.006 0.000 0.307 12 V C -1.017 175.081 176.094 0.006 0.000 1.166 12 V CA -0.517 61.776 62.300 -0.012 0.000 0.974 12 V CB 2.463 34.258 31.823 -0.046 0.000 1.040 12 V HN 0.874 nan 8.190 nan 0.000 0.428 13 Q N 5.626 125.427 119.800 0.002 0.000 2.306 13 Q HA 0.459 4.802 4.340 0.006 0.000 0.241 13 Q C -2.507 173.490 176.000 -0.005 0.000 0.948 13 Q CA -1.444 54.364 55.803 0.008 0.000 0.886 13 Q CB 0.529 29.269 28.738 0.004 0.000 1.227 13 Q HN 0.516 nan 8.270 nan 0.000 0.457 14 P HA -0.015 nan 4.420 nan 0.000 0.263 14 P C 0.434 177.721 177.300 -0.020 0.000 1.175 14 P CA 1.348 64.444 63.100 -0.007 0.000 0.761 14 P CB 0.419 32.120 31.700 0.002 0.000 0.794 15 G N 1.528 110.308 108.800 -0.033 0.000 2.195 15 G HA2 -0.158 3.806 3.960 0.006 0.000 0.246 15 G HA3 -0.158 3.806 3.960 0.006 0.000 0.246 15 G C 0.610 175.475 174.900 -0.058 0.000 0.984 15 G CA -0.128 44.947 45.100 -0.043 0.000 0.633 15 G HN 0.898 nan 8.290 nan 0.000 0.525 16 G N -0.046 108.718 108.800 -0.060 0.000 2.580 16 G HA2 0.680 4.644 3.960 0.006 0.000 0.278 16 G HA3 0.680 4.644 3.960 0.006 0.000 0.278 16 G C 0.345 175.184 174.900 -0.102 0.000 1.212 16 G CA 0.810 45.868 45.100 -0.070 0.000 0.939 16 G HN 1.471 nan 8.290 nan 0.000 0.513 17 S N -1.307 114.330 115.700 -0.105 0.000 2.621 17 S HA 0.737 5.211 4.470 0.006 0.000 0.302 17 S C -0.596 173.923 174.600 -0.135 0.000 1.093 17 S CA -0.786 57.333 58.200 -0.136 0.000 1.017 17 S CB 2.209 65.334 63.200 -0.125 0.000 1.077 17 S HN 0.707 nan 8.310 nan 0.000 0.517 18 Q N 0.064 119.762 119.800 -0.169 0.000 2.386 18 Q HA 0.494 4.838 4.340 0.006 0.000 0.274 18 Q C -1.947 173.943 176.000 -0.184 0.000 1.011 18 Q CA -0.332 55.372 55.803 -0.165 0.000 0.867 18 Q CB 1.993 30.618 28.738 -0.188 0.000 1.409 18 Q HN 0.767 nan 8.270 nan 0.000 0.395 19 K N 4.052 124.369 120.400 -0.139 0.000 2.450 19 K HA 0.514 4.838 4.320 0.006 0.000 0.257 19 K C -1.209 175.347 176.600 -0.073 0.000 0.953 19 K CA -0.434 55.786 56.287 -0.111 0.000 0.844 19 K CB 0.720 33.178 32.500 -0.070 0.000 1.103 19 K HN 0.666 nan 8.250 nan 0.000 0.429 20 L N 1.967 123.112 121.223 -0.130 0.000 2.379 20 L HA 0.461 4.805 4.340 0.006 0.000 0.269 20 L C -0.014 176.935 176.870 0.133 0.000 1.084 20 L CA -0.771 54.028 54.840 -0.069 0.000 0.802 20 L CB 1.780 43.680 42.059 -0.264 0.000 1.175 20 L HN 0.562 nan 8.230 nan 0.000 0.448 21 S N 0.192 116.014 115.700 0.203 0.000 2.542 21 S HA 0.457 4.931 4.470 0.006 0.000 0.293 21 S C -1.177 173.541 174.600 0.197 0.000 1.089 21 S CA -0.552 57.757 58.200 0.183 0.000 0.961 21 S CB 1.990 65.268 63.200 0.129 0.000 1.062 21 S HN 0.697 nan 8.310 nan 0.000 0.483 22 c N 3.436 122.076 118.600 0.067 0.000 2.407 22 c HA 0.794 5.368 4.570 0.006 0.000 0.328 22 c C 0.114 174.102 174.090 -0.171 0.000 1.137 22 c CA -0.498 55.825 56.329 -0.010 0.000 1.390 22 c CB -1.157 41.294 42.510 -0.099 0.000 1.989 22 c HN 0.944 nan 8.230 nan 0.000 0.432 23 A N 5.012 127.749 122.820 -0.137 0.000 2.269 23 A HA 0.736 5.060 4.320 0.006 0.000 0.302 23 A C 0.423 177.886 177.584 -0.201 0.000 1.266 23 A CA 0.139 52.048 52.037 -0.214 0.000 0.894 23 A CB 0.352 19.273 19.000 -0.131 0.000 1.147 23 A HN 1.608 nan 8.150 nan 0.000 0.537 24 A N 2.770 125.360 122.820 -0.384 0.000 2.293 24 A HA 0.838 5.162 4.320 0.006 0.000 0.302 24 A C 0.413 177.794 177.584 -0.339 0.000 1.119 24 A CA 0.217 52.072 52.037 -0.303 0.000 0.823 24 A CB 0.451 19.150 19.000 -0.500 0.000 1.097 24 A HN 2.004 nan 8.150 nan 0.000 0.491 25 S N -0.896 114.676 115.700 -0.214 0.000 2.567 25 S HA 0.662 5.135 4.470 0.006 0.000 0.270 25 S C 0.210 174.798 174.600 -0.019 0.000 1.152 25 S CA 0.053 58.137 58.200 -0.193 0.000 0.835 25 S CB 0.957 64.100 63.200 -0.095 0.000 1.115 25 S HN 2.607 nan 8.310 nan 0.000 0.459 26 G N 0.230 109.022 108.800 -0.013 0.000 2.141 26 G HA2 0.003 3.966 3.960 0.006 0.000 0.242 26 G HA3 0.003 3.966 3.960 0.006 0.000 0.242 26 G C -0.260 174.810 174.900 0.283 0.000 0.982 26 G CA 0.570 45.739 45.100 0.116 0.000 0.662 26 G HN 2.062 nan 8.290 nan 0.000 0.527 27 F N -2.575 117.383 119.950 0.012 0.000 2.770 27 F HA 0.628 5.159 4.527 0.006 0.000 0.313 27 F C -0.829 175.058 175.800 0.145 0.000 1.154 27 F CA -1.889 56.153 58.000 0.071 0.000 0.923 27 F CB 0.628 39.640 39.000 0.021 0.000 1.301 27 F HN -0.068 nan 8.300 nan 0.000 0.449 28 D N 2.125 122.700 120.400 0.291 0.000 2.441 28 D HA 0.001 4.645 4.640 0.006 0.000 0.243 28 D C 0.815 177.256 176.300 0.236 0.000 1.257 28 D CA 0.114 54.195 54.000 0.134 0.000 1.027 28 D CB -0.138 40.690 40.800 0.046 0.000 1.084 28 D HN 0.604 nan 8.370 nan 0.000 0.514 29 F N 2.632 122.487 119.950 -0.159 0.000 2.250 29 F HA -0.197 4.334 4.527 0.006 0.000 0.301 29 F C 1.939 177.776 175.800 0.061 0.000 1.077 29 F CA 1.058 59.009 58.000 -0.081 0.000 1.348 29 F CB 0.107 38.858 39.000 -0.415 0.000 1.040 29 F HN 0.193 nan 8.300 nan 0.000 0.509 30 S N -0.166 115.499 115.700 -0.059 0.000 2.507 30 S HA 0.012 4.485 4.470 0.006 0.000 0.235 30 S C 1.877 176.339 174.600 -0.230 0.000 0.988 30 S CA 0.798 58.899 58.200 -0.165 0.000 0.944 30 S CB -0.476 62.691 63.200 -0.054 0.000 0.762 30 S HN 0.568 nan 8.310 nan 0.000 0.526 31 G N -0.402 108.243 108.800 -0.258 0.000 3.324 31 G HA2 0.364 4.328 3.960 0.006 0.000 0.251 31 G HA3 0.364 4.328 3.960 0.006 0.000 0.251 31 G C -0.341 174.252 174.900 -0.511 0.000 1.072 31 G CA -0.215 44.653 45.100 -0.385 0.000 0.787 31 G HN 0.340 nan 8.290 nan 0.000 0.537 32 Y N -1.212 118.985 120.300 -0.172 0.000 2.485 32 Y HA 0.563 5.117 4.550 0.006 0.000 0.345 32 Y C -0.402 175.435 175.900 -0.104 0.000 0.998 32 Y CA -1.793 56.255 58.100 -0.087 0.000 1.059 32 Y CB 1.104 39.529 38.460 -0.060 0.000 1.234 32 Y HN 0.072 nan 8.280 nan 0.000 0.461 33 W N 3.821 125.147 121.300 0.043 0.000 2.181 33 W HA 0.383 5.046 4.660 0.006 0.000 0.335 33 W C -0.443 176.063 176.519 -0.021 0.000 1.310 33 W CA -0.118 57.225 57.345 -0.003 0.000 1.226 33 W CB 0.321 29.797 29.460 0.027 0.000 1.155 33 W HN 0.126 nan 8.180 nan 0.000 0.565 34 M N 2.135 121.819 119.600 0.140 0.000 2.602 34 M HA 0.461 4.945 4.480 0.006 0.000 0.312 34 M C -0.424 175.884 176.300 0.013 0.000 1.181 34 M CA -1.014 54.304 55.300 0.030 0.000 0.910 34 M CB 1.910 34.501 32.600 -0.015 0.000 1.723 34 M HN 0.253 nan 8.290 nan 0.000 0.459 35 S N 0.351 115.964 115.700 -0.144 0.000 2.632 35 S HA 0.751 5.224 4.470 0.006 0.000 0.289 35 S C -1.896 172.454 174.600 -0.418 0.000 1.115 35 S CA -0.624 57.488 58.200 -0.147 0.000 0.889 35 S CB 1.741 64.939 63.200 -0.004 0.000 1.116 35 S HN 0.617 nan 8.310 nan 0.000 0.486 36 W N 1.055 122.245 121.300 -0.183 0.000 2.656 36 W HA 0.707 5.371 4.660 0.007 0.000 0.327 36 W C -1.115 175.285 176.519 -0.198 0.000 1.041 36 W CA -0.504 56.762 57.345 -0.132 0.000 1.229 36 W CB 1.502 30.923 29.460 -0.065 0.000 1.397 36 W HN 0.332 nan 8.180 nan 0.000 0.479 37 V N 3.762 123.794 119.914 0.197 0.000 2.841 37 V HA 0.618 4.741 4.120 0.006 0.000 0.310 37 V C -0.344 175.902 176.094 0.253 0.000 1.090 37 V CA -1.371 61.044 62.300 0.193 0.000 0.930 37 V CB 1.996 33.955 31.823 0.226 0.000 1.014 37 V HN 0.592 nan 8.190 nan 0.000 0.425 38 R N 2.718 123.253 120.500 0.059 0.000 2.854 38 R HA 0.832 5.176 4.340 0.006 0.000 0.271 38 R C -1.074 175.204 176.300 -0.036 0.000 0.996 38 R CA -0.921 55.058 56.100 -0.202 0.000 0.961 38 R CB 2.389 32.216 30.300 -0.789 0.000 1.182 38 R HN 0.671 nan 8.270 nan 0.000 0.479 39 Q N 1.862 121.611 119.800 -0.085 0.000 2.337 39 Q HA 0.458 4.802 4.340 0.006 0.000 0.260 39 Q C -1.331 174.640 176.000 -0.049 0.000 0.982 39 Q CA -0.534 55.279 55.803 0.016 0.000 0.734 39 Q CB 2.095 30.930 28.738 0.163 0.000 1.272 39 Q HN 0.847 nan 8.270 nan 0.000 0.461 40 A N 4.772 127.573 122.820 -0.031 0.000 2.425 40 A HA 0.475 4.799 4.320 0.006 0.000 0.242 40 A C -2.275 175.315 177.584 0.011 0.000 1.077 40 A CA -1.095 50.935 52.037 -0.012 0.000 0.781 40 A CB -0.198 18.808 19.000 0.009 0.000 1.020 40 A HN 0.610 nan 8.150 nan 0.000 0.494 41 P HA 0.202 nan 4.420 nan 0.000 0.260 41 P C 0.914 178.236 177.300 0.036 0.000 1.185 41 P CA 1.917 65.033 63.100 0.027 0.000 0.763 41 P CB 0.323 32.046 31.700 0.038 0.000 0.776 42 G N 1.966 110.787 108.800 0.035 0.000 2.155 42 G HA2 -0.282 3.682 3.960 0.006 0.000 0.257 42 G HA3 -0.282 3.682 3.960 0.006 0.000 0.257 42 G C 0.157 175.076 174.900 0.031 0.000 0.983 42 G CA 0.287 45.408 45.100 0.035 0.000 0.676 42 G HN 0.535 nan 8.290 nan 0.000 0.528 43 K N -0.930 119.488 120.400 0.031 0.000 2.279 43 K HA 0.693 5.016 4.320 0.006 0.000 0.238 43 K C 1.207 177.827 176.600 0.033 0.000 1.084 43 K CA -0.477 55.828 56.287 0.030 0.000 0.885 43 K CB 1.074 33.592 32.500 0.030 0.000 1.319 43 K HN 0.228 nan 8.250 nan 0.000 0.494 44 G N 0.178 108.999 108.800 0.034 0.000 2.531 44 G HA2 0.422 4.386 3.960 0.006 0.000 0.253 44 G HA3 0.422 4.386 3.960 0.006 0.000 0.253 44 G C -0.782 174.157 174.900 0.064 0.000 1.439 44 G CA -0.673 44.450 45.100 0.040 0.000 1.056 44 G HN 0.287 nan 8.290 nan 0.000 0.555 45 L N -0.196 121.075 121.223 0.080 0.000 2.317 45 L HA 0.496 4.840 4.340 0.006 0.000 0.281 45 L C -0.189 176.762 176.870 0.135 0.000 1.024 45 L CA -0.417 54.504 54.840 0.135 0.000 0.810 45 L CB 2.001 44.161 42.059 0.167 0.000 1.240 45 L HN 0.544 nan 8.230 nan 0.000 0.427 46 E N 2.334 122.617 120.200 0.138 0.000 2.185 46 E HA 0.135 4.489 4.350 0.006 0.000 0.261 46 E C -1.467 175.245 176.600 0.187 0.000 0.879 46 E CA -0.800 55.681 56.400 0.135 0.000 0.756 46 E CB 1.204 30.937 29.700 0.055 0.000 1.152 46 E HN 0.480 nan 8.360 nan 0.000 0.416 47 W N 6.594 127.920 121.300 0.044 0.000 2.322 47 W HA 0.124 4.787 4.660 0.005 0.000 0.328 47 W C 0.004 176.530 176.519 0.011 0.000 1.395 47 W CA 0.123 57.489 57.345 0.035 0.000 1.267 47 W CB 0.419 29.895 29.460 0.028 0.000 1.259 47 W HN 0.673 nan 8.180 nan 0.000 0.560 48 I N 4.532 124.833 120.570 -0.448 0.000 2.364 48 I HA 0.306 4.480 4.170 0.006 0.000 0.241 48 I C 1.532 177.110 176.117 -0.899 0.000 1.082 48 I CA 1.094 62.075 61.300 -0.532 0.000 1.401 48 I CB -0.604 37.158 38.000 -0.397 0.000 1.126 48 I HN 0.556 nan 8.210 nan 0.000 0.429 49 G N 0.278 108.252 108.800 -1.377 0.000 2.342 49 G HA2 0.454 4.418 3.960 0.006 0.000 0.297 49 G HA3 0.454 4.418 3.960 0.006 0.000 0.297 49 G C -1.889 172.559 174.900 -0.753 0.000 1.313 49 G CA -0.536 43.695 45.100 -1.448 0.000 0.830 49 G HN 0.244 nan 8.290 nan 0.000 0.506 50 E N -1.411 118.641 120.200 -0.247 0.000 2.433 50 E HA 0.808 5.162 4.350 0.006 0.000 0.278 50 E C -1.226 175.443 176.600 0.115 0.000 0.976 50 E CA -0.970 55.514 56.400 0.141 0.000 0.793 50 E CB 2.675 32.688 29.700 0.522 0.000 1.311 50 E HN 0.784 nan 8.360 nan 0.000 0.460 51 I N -0.342 120.311 120.570 0.138 0.000 3.550 51 I HA 0.375 4.549 4.170 0.006 0.000 0.307 51 I C -2.361 173.524 176.117 -0.387 0.000 1.178 51 I CA -2.405 58.853 61.300 -0.069 0.000 1.001 51 I CB 2.531 40.507 38.000 -0.039 0.000 1.360 51 I HN 0.375 nan 8.210 nan 0.000 0.477 52 P HA 0.014 nan 4.420 nan 0.000 0.216 52 P C 0.047 177.173 177.300 -0.290 0.000 1.156 52 P CA 1.146 63.991 63.100 -0.425 0.000 0.855 52 P CB -0.066 31.426 31.700 -0.347 0.000 0.786 53 D N -2.046 118.202 120.400 -0.254 0.000 2.340 53 D HA 0.025 4.669 4.640 0.006 0.000 0.220 53 D C 0.208 176.433 176.300 -0.125 0.000 1.039 53 D CA 0.276 54.184 54.000 -0.154 0.000 0.866 53 D CB -0.734 39.995 40.800 -0.117 0.000 0.913 53 D HN -0.136 nan 8.370 nan 0.000 0.523 54 S N -1.717 113.882 115.700 -0.168 0.000 3.361 54 S HA -0.254 4.220 4.470 0.006 0.000 0.288 54 S C 1.290 175.843 174.600 -0.078 0.000 1.269 54 S CA 0.856 58.991 58.200 -0.108 0.000 0.976 54 S CB -2.476 60.701 63.200 -0.037 0.000 1.162 54 S HN 0.642 nan 8.310 nan 0.000 0.643 55 S N -0.776 114.865 115.700 -0.098 0.000 2.528 55 S HA 0.263 4.737 4.470 0.006 0.000 0.219 55 S C 0.524 175.105 174.600 -0.031 0.000 0.985 55 S CA 0.479 58.649 58.200 -0.050 0.000 0.914 55 S CB 0.290 63.464 63.200 -0.043 0.000 0.776 55 S HN 0.451 nan 8.310 nan 0.000 0.526 56 T N 2.306 116.815 114.554 -0.075 0.000 2.937 56 T HA 0.625 4.979 4.350 0.006 0.000 0.297 56 T C -1.005 173.682 174.700 -0.021 0.000 0.991 56 T CA -0.446 61.650 62.100 -0.007 0.000 0.990 56 T CB 1.180 70.080 68.868 0.052 0.000 0.991 56 T HN 0.250 nan 8.240 nan 0.000 0.440 57 I N 3.809 124.398 120.570 0.032 0.000 2.500 57 I HA 0.415 4.589 4.170 0.006 0.000 0.286 57 I C -0.734 175.343 176.117 -0.066 0.000 1.063 57 I CA -0.987 60.282 61.300 -0.052 0.000 1.062 57 I CB 1.868 39.823 38.000 -0.075 0.000 1.223 57 I HN 0.409 nan 8.210 nan 0.000 0.435 58 N N 5.283 123.944 118.700 -0.066 0.000 2.417 58 N HA 0.599 5.343 4.740 0.006 0.000 0.300 58 N C -1.376 174.005 175.510 -0.215 0.000 1.102 58 N CA -0.463 52.627 53.050 0.067 0.000 0.886 58 N CB 2.129 40.827 38.487 0.353 0.000 1.203 58 N HN 0.361 nan 8.380 nan 0.000 0.496 59 Y N -0.725 119.664 120.300 0.148 0.000 2.576 59 Y HA 0.284 4.838 4.550 0.007 0.000 0.346 59 Y C 0.523 176.506 175.900 0.139 0.000 1.018 59 Y CA -0.783 57.308 58.100 -0.015 0.000 1.050 59 Y CB 1.432 39.902 38.460 0.017 0.000 1.280 59 Y HN 0.253 nan 8.280 nan 0.000 0.474 60 T N 4.818 119.506 114.554 0.222 0.000 2.867 60 T HA 0.023 4.377 4.350 0.006 0.000 0.297 60 T C -1.735 173.084 174.700 0.199 0.000 0.989 60 T CA -0.686 61.570 62.100 0.260 0.000 1.159 60 T CB 0.563 69.528 68.868 0.162 0.000 0.928 60 T HN 0.429 nan 8.240 nan 0.000 0.538 61 P HA -0.165 nan 4.420 nan 0.000 0.216 61 P C 1.630 178.986 177.300 0.094 0.000 1.157 61 P CA 1.133 64.312 63.100 0.132 0.000 0.880 61 P CB -0.026 31.741 31.700 0.113 0.000 0.791 62 S N -2.297 113.458 115.700 0.091 0.000 2.603 62 S HA -0.009 4.464 4.470 0.006 0.000 0.229 62 S C 1.287 175.942 174.600 0.091 0.000 0.972 62 S CA 0.654 58.900 58.200 0.078 0.000 0.935 62 S CB -0.747 62.498 63.200 0.075 0.000 0.769 62 S HN -0.042 nan 8.310 nan 0.000 0.536 63 L N 0.366 121.644 121.223 0.092 0.000 2.858 63 L HA 0.474 4.818 4.340 0.006 0.000 0.251 63 L C 1.914 178.847 176.870 0.105 0.000 1.149 63 L CA 0.212 55.140 54.840 0.146 0.000 0.955 63 L CB -0.173 41.870 42.059 -0.028 0.000 1.289 63 L HN 0.198 nan 8.230 nan 0.000 0.542 64 K N 0.115 120.496 120.400 -0.031 0.000 2.097 64 K HA -0.176 4.147 4.320 0.006 0.000 0.205 64 K C 1.238 177.688 176.600 -0.249 0.000 1.050 64 K CA 1.627 57.740 56.287 -0.289 0.000 0.938 64 K CB 0.249 32.657 32.500 -0.152 0.000 0.718 64 K HN 0.170 nan 8.250 nan 0.000 0.442 65 D N 0.183 120.526 120.400 -0.096 0.000 2.144 65 D HA -0.092 4.552 4.640 0.006 0.000 0.199 65 D C 1.496 177.737 176.300 -0.098 0.000 0.984 65 D CA 1.238 55.187 54.000 -0.084 0.000 0.834 65 D CB 0.280 41.055 40.800 -0.041 0.000 0.955 65 D HN 0.170 nan 8.370 nan 0.000 0.465 66 K N -1.286 119.081 120.400 -0.055 0.000 2.284 66 K HA 0.110 4.434 4.320 0.006 0.000 0.198 66 K C -0.143 176.240 176.600 -0.363 0.000 1.048 66 K CA 0.250 56.424 56.287 -0.190 0.000 0.987 66 K CB 0.520 32.915 32.500 -0.175 0.000 0.800 66 K HN 0.057 nan 8.250 nan 0.000 0.486 67 F N 0.695 120.554 119.950 -0.151 0.000 2.495 67 F HA 0.446 4.976 4.527 0.004 0.000 0.327 67 F C -0.176 175.560 175.800 -0.107 0.000 1.103 67 F CA -0.931 57.004 58.000 -0.108 0.000 0.949 67 F CB 1.397 40.381 39.000 -0.028 0.000 1.142 67 F HN -0.255 nan 8.300 nan 0.000 0.457 68 I N 4.707 125.367 120.570 0.151 0.000 2.468 68 I HA 0.355 4.529 4.170 0.006 0.000 0.284 68 I C -0.894 175.367 176.117 0.239 0.000 1.038 68 I CA -0.365 61.053 61.300 0.195 0.000 1.083 68 I CB 1.611 39.646 38.000 0.058 0.000 1.223 68 I HN 0.426 nan 8.210 nan 0.000 0.443 69 I N 6.018 126.802 120.570 0.356 0.000 2.315 69 I HA 0.336 4.510 4.170 0.006 0.000 0.291 69 I C 0.375 176.633 176.117 0.236 0.000 1.006 69 I CA 0.141 61.601 61.300 0.266 0.000 1.265 69 I CB 1.289 39.409 38.000 0.200 0.000 1.387 69 I HN 0.628 nan 8.210 nan 0.000 0.475 70 S N 7.102 122.972 115.700 0.283 0.000 2.697 70 S HA 0.826 5.300 4.470 0.006 0.000 0.289 70 S C -0.751 174.074 174.600 0.376 0.000 1.149 70 S CA -0.936 57.423 58.200 0.265 0.000 0.850 70 S CB 2.913 66.237 63.200 0.207 0.000 1.151 70 S HN 0.734 nan 8.310 nan 0.000 0.491 71 R N 0.350 121.054 120.500 0.341 0.000 2.664 71 R HA 0.420 4.763 4.340 0.006 0.000 0.266 71 R C -2.631 173.866 176.300 0.328 0.000 1.046 71 R CA -0.361 55.956 56.100 0.362 0.000 0.885 71 R CB 1.676 32.142 30.300 0.276 0.000 1.254 71 R HN 0.756 nan 8.270 nan 0.000 0.465 72 D N 2.218 122.825 120.400 0.346 0.000 2.408 72 D HA 0.253 4.897 4.640 0.006 0.000 0.261 72 D C -0.151 176.284 176.300 0.225 0.000 1.190 72 D CA -0.426 53.731 54.000 0.263 0.000 0.910 72 D CB 1.030 42.019 40.800 0.314 0.000 1.097 72 D HN 0.498 nan 8.370 nan 0.000 0.522 73 N N 1.977 120.813 118.700 0.226 0.000 2.166 73 N HA -0.137 4.606 4.740 0.006 0.000 0.186 73 N C 1.693 177.283 175.510 0.133 0.000 1.019 73 N CA 1.154 54.355 53.050 0.251 0.000 0.856 73 N CB -0.056 38.506 38.487 0.125 0.000 0.993 73 N HN 0.518 nan 8.380 nan 0.000 0.426 74 A N 1.055 123.923 122.820 0.080 0.000 1.978 74 A HA -0.108 4.216 4.320 0.006 0.000 0.220 74 A C 1.929 179.523 177.584 0.017 0.000 1.170 74 A CA 1.326 53.386 52.037 0.039 0.000 0.636 74 A CB -0.199 18.821 19.000 0.033 0.000 0.810 74 A HN 0.243 nan 8.150 nan 0.000 0.448 75 K N -0.589 119.824 120.400 0.021 0.000 2.374 75 K HA 0.080 4.404 4.320 0.006 0.000 0.196 75 K C -0.372 176.139 176.600 -0.148 0.000 1.023 75 K CA 0.018 56.289 56.287 -0.027 0.000 1.103 75 K CB 0.139 32.658 32.500 0.032 0.000 0.848 75 K HN 0.451 nan 8.250 nan 0.000 0.528 76 N N 2.140 120.731 118.700 -0.181 0.000 2.705 76 N HA -0.135 4.608 4.740 0.006 0.000 0.255 76 N C -1.073 173.810 175.510 -1.045 0.000 1.008 76 N CA 1.159 53.856 53.050 -0.588 0.000 0.742 76 N CB -1.045 37.159 38.487 -0.471 0.000 0.906 76 N HN 0.151 nan 8.380 nan 0.000 0.541 77 T N 0.629 114.735 114.554 -0.747 0.000 2.893 77 T HA 0.580 4.934 4.350 0.006 0.000 0.293 77 T C -0.189 174.236 174.700 -0.459 0.000 1.027 77 T CA -0.619 61.090 62.100 -0.651 0.000 0.988 77 T CB 2.612 71.175 68.868 -0.509 0.000 1.043 77 T HN 0.181 nan 8.240 nan 0.000 0.461 78 L N 2.889 123.879 121.223 -0.387 0.000 2.334 78 L HA 0.748 5.092 4.340 0.006 0.000 0.273 78 L C -1.802 174.976 176.870 -0.153 0.000 1.013 78 L CA -0.517 54.286 54.840 -0.062 0.000 0.816 78 L CB 0.933 43.059 42.059 0.112 0.000 1.278 78 L HN 0.625 nan 8.230 nan 0.000 0.431 79 Y N 4.286 124.845 120.300 0.432 0.000 2.499 79 Y HA 0.693 5.247 4.550 0.006 0.000 0.347 79 Y C -0.962 175.075 175.900 0.228 0.000 0.987 79 Y CA -0.876 57.409 58.100 0.308 0.000 1.044 79 Y CB 1.998 40.542 38.460 0.140 0.000 1.245 79 Y HN 0.480 nan 8.280 nan 0.000 0.461 80 L N 3.046 124.248 121.223 -0.035 0.000 2.404 80 L HA 0.552 4.896 4.340 0.006 0.000 0.272 80 L C -1.056 175.673 176.870 -0.235 0.000 0.980 80 L CA -0.574 54.022 54.840 -0.406 0.000 0.836 80 L CB 1.592 42.834 42.059 -1.363 0.000 1.238 80 L HN 0.710 nan 8.230 nan 0.000 0.408 81 Q N 3.501 123.232 119.800 -0.116 0.000 2.245 81 Q HA 0.889 5.233 4.340 0.006 0.000 0.256 81 Q C -1.719 174.147 176.000 -0.223 0.000 0.942 81 Q CA -0.399 55.319 55.803 -0.143 0.000 0.896 81 Q CB 1.839 30.523 28.738 -0.091 0.000 1.272 81 Q HN 0.548 nan 8.270 nan 0.000 0.442 82 V N 2.949 122.791 119.914 -0.119 0.000 3.002 82 V HA 0.470 4.593 4.120 0.006 0.000 0.259 82 V C -1.092 174.977 176.094 -0.041 0.000 1.748 82 V CA -1.034 61.204 62.300 -0.104 0.000 0.954 82 V CB 2.094 33.843 31.823 -0.123 0.000 1.323 82 V HN 0.822 nan 8.190 nan 0.000 0.458 83 R N 0.402 120.899 120.500 -0.005 0.000 2.888 83 R HA 0.557 4.901 4.340 0.006 0.000 0.264 83 R C 1.386 177.711 176.300 0.042 0.000 1.045 83 R CA 0.133 56.244 56.100 0.018 0.000 0.962 83 R CB 2.115 32.429 30.300 0.024 0.000 1.210 83 R HN 0.864 nan 8.270 nan 0.000 0.479 84 S N 0.758 116.485 115.700 0.044 0.000 2.402 84 S HA -0.199 4.275 4.470 0.006 0.000 0.233 84 S C 1.086 175.730 174.600 0.072 0.000 1.030 84 S CA 2.296 60.531 58.200 0.058 0.000 1.003 84 S CB -0.102 63.128 63.200 0.051 0.000 0.813 84 S HN 0.651 nan 8.310 nan 0.000 0.477 85 E N 0.088 120.331 120.200 0.072 0.000 2.401 85 E HA -0.100 4.254 4.350 0.006 0.000 0.199 85 E C 0.871 177.542 176.600 0.117 0.000 1.023 85 E CA 1.116 57.566 56.400 0.083 0.000 0.859 85 E CB -0.263 29.483 29.700 0.076 0.000 0.780 85 E HN 0.584 nan 8.360 nan 0.000 0.523 86 D N 1.179 121.665 120.400 0.143 0.000 2.339 86 D HA -0.000 4.644 4.640 0.006 0.000 0.217 86 D C -0.064 176.392 176.300 0.260 0.000 1.050 86 D CA 0.306 54.450 54.000 0.239 0.000 0.856 86 D CB 0.291 41.226 40.800 0.226 0.000 0.922 86 D HN 0.029 nan 8.370 nan 0.000 0.518 87 T N 1.730 116.380 114.554 0.160 0.000 2.829 87 T HA 0.379 4.732 4.350 0.006 0.000 0.293 87 T C 0.213 174.985 174.700 0.120 0.000 0.970 87 T CA 0.117 62.301 62.100 0.140 0.000 1.168 87 T CB 0.709 69.631 68.868 0.089 0.000 0.911 87 T HN 0.156 nan 8.240 nan 0.000 0.535 88 A N 3.414 126.326 122.820 0.154 0.000 2.544 88 A HA 0.612 4.935 4.320 0.006 0.000 0.291 88 A C -1.724 175.878 177.584 0.031 0.000 1.055 88 A CA -0.924 51.111 52.037 -0.003 0.000 0.651 88 A CB 0.737 19.576 19.000 -0.267 0.000 1.296 88 A HN 0.669 nan 8.150 nan 0.000 0.431 89 L N 0.934 122.088 121.223 -0.115 0.000 2.265 89 L HA 0.682 5.026 4.340 0.006 0.000 0.288 89 L C -1.547 175.141 176.870 -0.304 0.000 1.058 89 L CA -0.004 54.740 54.840 -0.160 0.000 0.809 89 L CB 0.103 42.002 42.059 -0.268 0.000 1.179 89 L HN 0.508 nan 8.230 nan 0.000 0.429 90 Y N 5.154 125.370 120.300 -0.140 0.000 2.331 90 Y HA 0.444 4.997 4.550 0.006 0.000 0.338 90 Y C -0.786 175.175 175.900 0.103 0.000 0.976 90 Y CA -0.188 57.941 58.100 0.048 0.000 1.137 90 Y CB 0.814 39.347 38.460 0.120 0.000 1.172 90 Y HN 0.443 nan 8.280 nan 0.000 0.478 91 Y N 2.138 122.674 120.300 0.394 0.000 2.342 91 Y HA 0.467 5.021 4.550 0.006 0.000 0.334 91 Y C 0.448 176.381 175.900 0.055 0.000 1.067 91 Y CA -1.398 56.858 58.100 0.260 0.000 1.128 91 Y CB 0.985 39.637 38.460 0.320 0.000 1.200 91 Y HN 0.689 nan 8.280 nan 0.000 0.464 92 c N 1.023 119.536 118.600 -0.144 0.000 2.370 92 c HA 0.996 5.570 4.570 0.006 0.000 0.354 92 c C -0.007 173.826 174.090 -0.429 0.000 1.218 92 c CA -0.776 55.121 56.329 -0.720 0.000 2.154 92 c CB 0.064 41.900 42.510 -1.123 0.000 2.391 92 c HN 1.009 nan 8.230 nan 0.000 0.540 93 A N 3.296 125.799 122.820 -0.527 0.000 2.455 93 A HA 0.752 5.076 4.320 0.006 0.000 0.300 93 A C -0.497 176.903 177.584 -0.307 0.000 1.040 93 A CA -0.555 51.152 52.037 -0.549 0.000 0.697 93 A CB 1.038 19.351 19.000 -1.146 0.000 1.265 93 A HN 1.007 nan 8.150 nan 0.000 0.407 94 R N 2.259 122.650 120.500 -0.181 0.000 2.298 94 R HA 0.199 4.543 4.340 0.006 0.000 0.310 94 R C -0.632 175.624 176.300 -0.074 0.000 1.068 94 R CA -0.002 56.020 56.100 -0.130 0.000 0.957 94 R CB 0.300 30.428 30.300 -0.287 0.000 1.003 94 R HN 0.822 nan 8.270 nan 0.000 0.454 95 E N 2.029 122.251 120.200 0.037 0.000 2.173 95 E HA -0.188 4.166 4.350 0.006 0.000 0.160 95 E C -0.391 176.240 176.600 0.053 0.000 1.581 95 E CA 1.337 57.808 56.400 0.118 0.000 0.618 95 E CB -0.966 28.885 29.700 0.251 0.000 1.049 95 E HN 0.777 nan 8.360 nan 0.000 0.311 96 T N -2.228 112.322 114.554 -0.007 0.000 2.926 96 T HA 0.404 4.758 4.350 0.006 0.000 0.307 96 T C 1.222 175.915 174.700 -0.011 0.000 1.059 96 T CA 0.000 62.094 62.100 -0.011 0.000 1.122 96 T CB 1.778 70.618 68.868 -0.047 0.000 0.972 96 T HN 0.779 nan 8.240 nan 0.000 0.545 97 G N 0.696 109.507 108.800 0.019 0.000 2.256 97 G HA2 -0.048 3.915 3.960 0.006 0.000 0.272 97 G HA3 -0.048 3.915 3.960 0.006 0.000 0.272 97 G C 0.077 174.957 174.900 -0.035 0.000 1.076 97 G CA 0.218 45.307 45.100 -0.019 0.000 0.882 97 G HN 1.293 nan 8.290 nan 0.000 0.497 98 T N -2.160 112.383 114.554 -0.018 0.000 2.739 98 T HA 0.534 4.888 4.350 0.006 0.000 0.303 98 T C 1.702 176.336 174.700 -0.110 0.000 1.389 98 T CA 0.435 62.497 62.100 -0.063 0.000 1.001 98 T CB 0.679 69.533 68.868 -0.023 0.000 1.436 98 T HN 0.693 nan 8.240 nan 0.000 0.500 99 R N 0.493 120.835 120.500 -0.262 0.000 2.170 99 R HA -0.076 4.268 4.340 0.006 0.000 0.242 99 R C 0.980 177.113 176.300 -0.278 0.000 1.145 99 R CA 2.045 57.944 56.100 -0.336 0.000 0.984 99 R CB -0.709 29.282 30.300 -0.514 0.000 0.869 99 R HN 0.466 nan 8.270 nan 0.000 0.455 100 F N 1.629 121.575 119.950 -0.007 0.000 2.811 100 F HA 0.152 4.682 4.527 0.006 0.000 0.301 100 F C 0.676 176.430 175.800 -0.077 0.000 1.151 100 F CA -0.964 56.994 58.000 -0.070 0.000 1.412 100 F CB -0.529 38.434 39.000 -0.061 0.000 1.113 100 F HN -0.020 nan 8.300 nan 0.000 0.579 101 D N 0.759 121.231 120.400 0.121 0.000 2.520 101 D HA -0.116 4.528 4.640 0.006 0.000 0.243 101 D C -1.077 175.354 176.300 0.219 0.000 1.160 101 D CA 0.918 55.000 54.000 0.137 0.000 0.877 101 D CB 0.120 41.006 40.800 0.142 0.000 1.150 101 D HN 0.245 nan 8.370 nan 0.000 0.494 102 Y N 3.496 123.825 120.300 0.049 0.000 2.482 102 Y HA 0.377 4.931 4.550 0.007 0.000 0.334 102 Y C -1.905 174.069 175.900 0.122 0.000 1.091 102 Y CA -1.018 57.137 58.100 0.091 0.000 1.027 102 Y CB 0.845 39.256 38.460 -0.082 0.000 1.306 102 Y HN 0.251 nan 8.280 nan 0.000 0.446 103 W N 4.377 125.178 121.300 -0.832 0.000 2.666 103 W HA 0.717 5.380 4.660 0.005 0.000 0.334 103 W C 0.400 176.567 176.519 -0.587 0.000 1.051 103 W CA -0.899 56.129 57.345 -0.528 0.000 1.224 103 W CB 1.780 30.965 29.460 -0.459 0.000 1.405 103 W HN 0.848 nan 8.180 nan 0.000 0.513 104 G N 1.593 110.416 108.800 0.037 0.000 2.653 104 G HA2 0.182 4.146 3.960 0.006 0.000 0.265 104 G HA3 0.182 4.146 3.960 0.006 0.000 0.265 104 G C 0.743 175.787 174.900 0.240 0.000 1.237 104 G CA -0.326 44.856 45.100 0.138 0.000 0.946 104 G HN 0.528 nan 8.290 nan 0.000 0.522 105 Q N -0.387 119.539 119.800 0.211 0.000 2.311 105 Q HA 0.230 4.574 4.340 0.006 0.000 0.203 105 Q C 0.894 177.034 176.000 0.232 0.000 0.954 105 Q CA 1.040 56.970 55.803 0.213 0.000 0.885 105 Q CB -0.256 28.562 28.738 0.134 0.000 0.963 105 Q HN 1.852 nan 8.270 nan 0.000 0.471 106 G N 0.326 109.238 108.800 0.186 0.000 2.712 106 G HA2 -0.125 3.839 3.960 0.006 0.000 0.686 106 G HA3 -0.125 3.839 3.960 0.006 0.000 0.686 106 G C -1.136 173.774 174.900 0.017 0.000 1.181 106 G CA -0.171 44.925 45.100 -0.008 0.000 0.762 106 G HN 0.329 nan 8.290 nan 0.000 0.641 107 T N 0.658 115.242 114.554 0.050 0.000 2.861 107 T HA 0.742 5.096 4.350 0.006 0.000 0.287 107 T C 0.372 175.107 174.700 0.059 0.000 1.003 107 T CA 0.351 62.482 62.100 0.053 0.000 0.977 107 T CB 1.236 70.155 68.868 0.084 0.000 0.996 107 T HN 0.951 nan 8.240 nan 0.000 0.448 108 T N 5.002 119.563 114.554 0.011 0.000 2.771 108 T HA 0.533 4.887 4.350 0.006 0.000 0.291 108 T C -0.544 174.163 174.700 0.013 0.000 0.954 108 T CA -0.453 61.659 62.100 0.019 0.000 1.045 108 T CB 0.727 69.569 68.868 -0.043 0.000 0.917 108 T HN 0.466 nan 8.240 nan 0.000 0.484 109 L N 3.787 125.054 121.223 0.074 0.000 2.313 109 L HA 0.604 4.948 4.340 0.006 0.000 0.283 109 L C -0.355 176.535 176.870 0.034 0.000 1.013 109 L CA 0.012 54.856 54.840 0.006 0.000 0.816 109 L CB 1.715 43.726 42.059 -0.079 0.000 1.236 109 L HN 0.581 nan 8.230 nan 0.000 0.419 110 T N 4.392 118.937 114.554 -0.016 0.000 2.792 110 T HA 0.549 4.903 4.350 0.006 0.000 0.280 110 T C -0.748 173.965 174.700 0.022 0.000 0.990 110 T CA -0.414 61.682 62.100 -0.007 0.000 0.960 110 T CB 1.505 70.318 68.868 -0.092 0.000 0.939 110 T HN 0.324 nan 8.240 nan 0.000 0.439 111 V N 3.219 123.164 119.914 0.051 0.000 2.333 111 V HA 0.763 4.887 4.120 0.006 0.000 0.274 111 V C 0.120 176.264 176.094 0.084 0.000 1.028 111 V CA -0.378 61.953 62.300 0.051 0.000 0.851 111 V CB 0.968 32.816 31.823 0.042 0.000 1.000 111 V HN 0.942 nan 8.190 nan 0.000 0.456 112 S N 2.984 118.741 115.700 0.094 0.000 2.543 112 S HA 0.368 4.842 4.470 0.006 0.000 0.274 112 S C 0.343 174.996 174.600 0.089 0.000 1.149 112 S CA -0.320 57.958 58.200 0.131 0.000 0.866 112 S CB 2.226 65.602 63.200 0.294 0.000 1.111 112 S HN 0.552 nan 8.310 nan 0.000 0.457 113 S N 1.721 117.450 115.700 0.048 0.000 2.605 113 S HA 0.437 4.910 4.470 0.006 0.000 0.217 113 S C 0.742 175.343 174.600 0.001 0.000 0.958 113 S CA 0.238 58.450 58.200 0.020 0.000 0.919 113 S CB 0.008 63.208 63.200 -0.001 0.000 0.780 113 S HN 0.883 nan 8.310 nan 0.000 0.507 114 A N 1.326 124.141 122.820 -0.009 0.000 2.240 114 A HA 0.653 4.977 4.320 0.006 0.000 0.292 114 A C 0.241 177.841 177.584 0.027 0.000 1.121 114 A CA -0.326 51.645 52.037 -0.111 0.000 0.851 114 A CB 0.190 18.896 19.000 -0.491 0.000 1.167 114 A HN 0.210 nan 8.150 nan 0.000 0.503 115 T N 1.431 115.992 114.554 0.012 0.000 2.758 115 T HA 0.410 4.764 4.350 0.006 0.000 0.285 115 T C -0.002 174.870 174.700 0.287 0.000 0.981 115 T CA 0.007 62.188 62.100 0.135 0.000 0.965 115 T CB 0.659 69.593 68.868 0.109 0.000 0.927 115 T HN 0.606 nan 8.240 nan 0.000 0.448 116 T N 4.359 119.099 114.554 0.311 0.000 2.866 116 T HA 0.153 4.507 4.350 0.006 0.000 0.293 116 T C 0.313 175.222 174.700 0.349 0.000 1.005 116 T CA 0.479 62.798 62.100 0.366 0.000 1.162 116 T CB 0.050 69.058 68.868 0.234 0.000 0.968 116 T HN 0.546 nan 8.240 nan 0.000 0.530 117 T N 3.155 117.975 114.554 0.443 0.000 2.841 117 T HA 0.605 4.958 4.350 0.006 0.000 0.285 117 T C 0.162 175.014 174.700 0.253 0.000 0.991 117 T CA -0.695 61.614 62.100 0.348 0.000 0.966 117 T CB 1.474 70.631 68.868 0.482 0.000 0.962 117 T HN 0.742 nan 8.240 nan 0.000 0.438 118 A N 5.158 128.071 122.820 0.156 0.000 2.445 118 A HA 0.619 4.943 4.320 0.006 0.000 0.242 118 A C -2.082 175.495 177.584 -0.012 0.000 1.075 118 A CA -1.136 50.936 52.037 0.058 0.000 0.777 118 A CB -0.293 18.745 19.000 0.062 0.000 1.013 118 A HN 0.546 nan 8.150 nan 0.000 0.493 119 P HA 0.237 nan 4.420 nan 0.000 0.277 119 P C -0.510 176.736 177.300 -0.091 0.000 1.240 119 P CA -0.195 62.875 63.100 -0.050 0.000 0.798 119 P CB 0.996 32.595 31.700 -0.169 0.000 0.979 120 S N 0.336 115.976 115.700 -0.100 0.000 2.541 120 S HA 0.481 4.954 4.470 0.006 0.000 0.283 120 S C -0.131 174.223 174.600 -0.409 0.000 1.196 120 S CA -0.565 57.480 58.200 -0.259 0.000 1.062 120 S CB 0.860 63.936 63.200 -0.207 0.000 1.009 120 S HN 0.243 nan 8.310 nan 0.000 0.502 121 V N 3.389 122.928 119.914 -0.626 0.000 2.638 121 V HA 0.493 4.617 4.120 0.006 0.000 0.306 121 V C -1.664 174.014 176.094 -0.694 0.000 1.052 121 V CA -0.695 61.297 62.300 -0.513 0.000 0.885 121 V CB 1.281 32.930 31.823 -0.290 0.000 0.999 121 V HN 0.824 nan 8.190 nan 0.000 0.424 122 Y N 4.997 125.293 120.300 -0.007 0.000 2.425 122 Y HA 0.602 5.156 4.550 0.006 0.000 0.344 122 Y C -2.345 173.563 175.900 0.014 0.000 0.969 122 Y CA -2.999 55.104 58.100 0.006 0.000 1.052 122 Y CB 2.298 40.767 38.460 0.014 0.000 1.215 122 Y HN 0.409 nan 8.280 nan 0.000 0.451 123 P HA 0.147 nan 4.420 nan 0.000 0.275 123 P C -0.977 176.398 177.300 0.125 0.000 1.228 123 P CA -0.238 62.940 63.100 0.130 0.000 0.786 123 P CB 1.335 33.110 31.700 0.126 0.000 0.927 124 L N 3.544 124.829 121.223 0.104 0.000 2.324 124 L HA 0.318 4.661 4.340 0.006 0.000 0.274 124 L C -0.187 176.690 176.870 0.013 0.000 1.012 124 L CA -0.461 54.418 54.840 0.065 0.000 0.859 124 L CB 1.019 43.118 42.059 0.067 0.000 1.224 124 L HN 0.123 nan 8.230 nan 0.000 0.429 125 V N 3.956 123.886 119.914 0.026 0.000 2.628 125 V HA 0.627 4.751 4.120 0.006 0.000 0.306 125 V C -1.521 174.591 176.094 0.031 0.000 1.045 125 V CA -1.470 60.842 62.300 0.020 0.000 0.905 125 V CB 1.477 33.375 31.823 0.124 0.000 0.997 125 V HN 0.608 nan 8.190 nan 0.000 0.436 136 V N 1.721 121.630 119.914 -0.008 0.000 2.808 136 V HA 0.800 4.923 4.120 0.006 0.000 0.308 136 V C -0.888 175.123 176.094 -0.137 0.000 1.099 136 V CA -0.047 62.233 62.300 -0.033 0.000 0.920 136 V CB 2.274 34.129 31.823 0.054 0.000 1.014 136 V HN 1.176 nan 8.190 nan 0.000 0.425 137 T N 7.892 122.351 114.554 -0.158 0.000 2.771 137 T HA 0.681 5.035 4.350 0.006 0.000 0.281 137 T C -0.427 174.103 174.700 -0.283 0.000 0.982 137 T CA -0.158 61.815 62.100 -0.212 0.000 0.978 137 T CB 0.785 69.569 68.868 -0.140 0.000 0.930 137 T HN 0.548 nan 8.240 nan 0.000 0.447 138 L N 1.772 122.768 121.223 -0.379 0.000 2.279 138 L HA 0.993 5.337 4.340 0.006 0.000 0.262 138 L C 0.587 177.329 176.870 -0.213 0.000 1.019 138 L CA -1.074 53.544 54.840 -0.369 0.000 0.823 138 L CB 2.115 43.838 42.059 -0.560 0.000 1.358 138 L HN 0.795 nan 8.230 nan 0.000 0.432 139 G N -0.728 108.093 108.800 0.034 0.000 2.600 139 G HA2 0.615 4.579 3.960 0.006 0.000 0.293 139 G HA3 0.615 4.579 3.960 0.006 0.000 0.293 139 G C -1.974 173.141 174.900 0.358 0.000 1.408 139 G CA -0.435 44.838 45.100 0.289 0.000 0.782 139 G HN 0.667 nan 8.290 nan 0.000 0.482 140 c N -0.781 117.994 118.600 0.290 0.000 2.898 140 c HA 0.803 5.377 4.570 0.006 0.000 0.304 140 c C -0.733 173.410 174.090 0.087 0.000 1.237 140 c CA -0.757 55.635 56.329 0.104 0.000 1.529 140 c CB 1.134 43.604 42.510 -0.066 0.000 2.021 140 c HN 0.816 nan 8.230 nan 0.000 0.474 141 L N 2.336 123.610 121.223 0.084 0.000 2.313 141 L HA 0.838 5.182 4.340 0.006 0.000 0.283 141 L C -0.852 176.055 176.870 0.061 0.000 1.013 141 L CA -0.048 54.855 54.840 0.106 0.000 0.816 141 L CB 1.403 43.561 42.059 0.166 0.000 1.236 141 L HN 0.584 nan 8.230 nan 0.000 0.419 142 V N 5.372 125.330 119.914 0.073 0.000 2.444 142 V HA 0.599 4.723 4.120 0.006 0.000 0.294 142 V C -0.223 175.982 176.094 0.185 0.000 1.022 142 V CA -0.713 61.617 62.300 0.050 0.000 0.850 142 V CB 1.431 33.248 31.823 -0.011 0.000 0.992 142 V HN 0.746 nan 8.190 nan 0.000 0.426 143 K N 2.172 122.669 120.400 0.161 0.000 2.477 143 K HA 0.698 5.021 4.320 0.006 0.000 0.255 143 K C 0.691 177.399 176.600 0.180 0.000 0.952 143 K CA -0.334 56.065 56.287 0.186 0.000 0.826 143 K CB 2.192 34.779 32.500 0.145 0.000 1.331 143 K HN 0.908 nan 8.250 nan 0.000 0.437 144 G N 1.082 109.961 108.800 0.132 0.000 2.143 144 G HA2 -0.271 3.693 3.960 0.006 0.000 0.249 144 G HA3 -0.271 3.693 3.960 0.006 0.000 0.249 144 G C -0.431 174.609 174.900 0.233 0.000 0.981 144 G CA 0.905 46.035 45.100 0.050 0.000 0.665 144 G HN 0.571 nan 8.290 nan 0.000 0.528 145 Y N -1.430 119.007 120.300 0.228 0.000 2.403 145 Y HA 0.852 5.406 4.550 0.007 0.000 0.323 145 Y C -0.363 175.819 175.900 0.470 0.000 1.226 145 Y CA -2.939 55.251 58.100 0.150 0.000 1.235 145 Y CB 1.192 39.453 38.460 -0.332 0.000 1.248 145 Y HN 0.384 nan 8.280 nan 0.000 0.489 146 F N 3.725 123.886 119.950 0.352 0.000 2.650 146 F HA 0.594 5.124 4.527 0.005 0.000 0.310 146 F C -2.865 173.208 175.800 0.455 0.000 1.112 146 F CA -2.306 55.900 58.000 0.344 0.000 0.986 146 F CB 2.232 41.285 39.000 0.088 0.000 1.285 146 F HN 0.456 nan 8.300 nan 0.000 0.440 147 P HA 0.184 nan 4.420 nan 0.000 0.312 147 P C -0.943 176.272 177.300 -0.142 0.000 1.308 147 P CA -0.166 62.433 63.100 -0.834 0.000 0.743 147 P CB 0.836 32.032 31.700 -0.841 0.000 1.364 148 E N 0.114 120.061 120.200 -0.423 0.000 2.408 148 E HA 0.186 4.540 4.350 0.006 0.000 0.259 148 E C -1.782 174.723 176.600 -0.158 0.000 1.110 148 E CA -1.092 55.136 56.400 -0.286 0.000 0.929 148 E CB -0.290 29.130 29.700 -0.466 0.000 0.971 148 E HN 0.441 nan 8.360 nan 0.000 0.438 149 P HA 0.310 nan 4.420 nan 0.000 0.290 149 P C -0.968 176.331 177.300 -0.002 0.000 1.302 149 P CA -0.598 62.479 63.100 -0.037 0.000 0.893 149 P CB 1.190 32.854 31.700 -0.061 0.000 1.272 150 V N -0.372 119.487 119.914 -0.093 0.000 2.667 150 V HA 0.528 4.652 4.120 0.006 0.000 0.308 150 V C 0.346 176.359 176.094 -0.135 0.000 1.048 150 V CA -0.273 61.886 62.300 -0.236 0.000 0.928 150 V CB 1.749 33.177 31.823 -0.658 0.000 1.004 150 V HN 0.733 nan 8.190 nan 0.000 0.444 151 T N 3.395 117.872 114.554 -0.127 0.000 2.856 151 T HA 0.718 5.072 4.350 0.006 0.000 0.283 151 T C -1.247 173.373 174.700 -0.132 0.000 1.008 151 T CA -0.389 61.654 62.100 -0.095 0.000 0.997 151 T CB 1.391 70.220 68.868 -0.065 0.000 0.992 151 T HN 0.401 nan 8.240 nan 0.000 0.454 152 V N 5.234 125.079 119.914 -0.116 0.000 2.483 152 V HA 0.580 4.704 4.120 0.006 0.000 0.297 152 V C -0.237 175.753 176.094 -0.174 0.000 1.027 152 V CA -0.852 61.334 62.300 -0.190 0.000 0.855 152 V CB 1.647 33.372 31.823 -0.162 0.000 0.995 152 V HN 0.872 nan 8.190 nan 0.000 0.424 153 K N 2.727 122.960 120.400 -0.278 0.000 2.352 153 K HA 0.694 5.017 4.320 0.006 0.000 0.240 153 K C -1.747 174.590 176.600 -0.440 0.000 1.017 153 K CA -0.626 55.550 56.287 -0.184 0.000 0.851 153 K CB 2.429 34.877 32.500 -0.086 0.000 1.261 153 K HN 0.545 nan 8.250 nan 0.000 0.451 154 W N 0.996 122.279 121.300 -0.029 0.000 2.656 154 W HA 0.298 4.962 4.660 0.006 0.000 0.327 154 W C -0.392 176.139 176.519 0.020 0.000 1.041 154 W CA -0.371 56.961 57.345 -0.021 0.000 1.229 154 W CB 1.192 30.644 29.460 -0.014 0.000 1.397 154 W HN 0.588 nan 8.180 nan 0.000 0.479 155 N N 3.186 122.017 118.700 0.218 0.000 2.714 155 N HA -0.298 4.446 4.740 0.006 0.000 0.252 155 N C -0.475 175.237 175.510 0.338 0.000 1.014 155 N CA 1.492 54.696 53.050 0.257 0.000 0.735 155 N CB -1.897 36.742 38.487 0.254 0.000 0.924 155 N HN 0.730 nan 8.380 nan 0.000 0.540 156 Y N -3.367 116.954 120.300 0.036 0.000 4.881 156 Y HA -0.280 4.274 4.550 0.007 0.000 0.241 156 Y C 1.683 177.602 175.900 0.032 0.000 0.985 156 Y CA 2.127 60.237 58.100 0.017 0.000 1.976 156 Y CB -1.461 37.011 38.460 0.020 0.000 1.528 156 Y HN 0.619 nan 8.280 nan 0.000 0.581 157 G N -2.086 106.816 108.800 0.171 0.000 2.284 157 G HA2 -0.063 3.901 3.960 0.006 0.000 0.201 157 G HA3 -0.063 3.901 3.960 0.006 0.000 0.201 157 G C 1.068 176.054 174.900 0.144 0.000 0.998 157 G CA 0.515 45.701 45.100 0.143 0.000 0.651 157 G HN 1.230 nan 8.290 nan 0.000 0.489 158 A N -0.477 122.439 122.820 0.159 0.000 1.972 158 A HA 0.448 4.772 4.320 0.006 0.000 0.219 158 A C 1.334 178.987 177.584 0.116 0.000 1.169 158 A CA 1.723 53.834 52.037 0.124 0.000 0.635 158 A CB -0.082 18.991 19.000 0.121 0.000 0.810 158 A HN 1.262 nan 8.150 nan 0.000 0.446 159 L N 1.048 122.362 121.223 0.152 0.000 2.268 159 L HA 0.388 4.732 4.340 0.006 0.000 0.289 159 L C 0.997 177.934 176.870 0.111 0.000 1.064 159 L CA 0.730 55.643 54.840 0.121 0.000 0.824 159 L CB 0.888 43.035 42.059 0.147 0.000 1.202 159 L HN 0.263 nan 8.230 nan 0.000 0.433 160 S N 0.520 116.255 115.700 0.059 0.000 2.830 160 S HA 0.151 4.624 4.470 0.006 0.000 0.249 160 S C 0.547 175.150 174.600 0.005 0.000 1.084 160 S CA 0.317 58.547 58.200 0.051 0.000 0.852 160 S CB -0.315 62.918 63.200 0.054 0.000 0.802 160 S HN 0.618 nan 8.310 nan 0.000 0.481 161 S N 1.384 117.079 115.700 -0.007 0.000 2.516 161 S HA 0.545 5.019 4.470 0.006 0.000 0.282 161 S C 1.257 175.819 174.600 -0.064 0.000 1.286 161 S CA 0.118 58.303 58.200 -0.026 0.000 1.066 161 S CB 0.272 63.462 63.200 -0.018 0.000 0.884 161 S HN 1.709 nan 8.310 nan 0.000 0.491 162 G N 1.387 110.146 108.800 -0.069 0.000 2.175 162 G HA2 -0.238 3.726 3.960 0.006 0.000 0.244 162 G HA3 -0.238 3.726 3.960 0.006 0.000 0.244 162 G C 0.018 174.830 174.900 -0.146 0.000 0.982 162 G CA -0.157 44.880 45.100 -0.104 0.000 0.641 162 G HN 1.064 nan 8.290 nan 0.000 0.527 163 V N 2.369 122.206 119.914 -0.129 0.000 2.555 163 V HA 0.596 4.720 4.120 0.006 0.000 0.286 163 V C 0.402 176.469 176.094 -0.046 0.000 1.044 163 V CA -0.182 62.037 62.300 -0.135 0.000 1.026 163 V CB 1.303 33.109 31.823 -0.029 0.000 0.981 163 V HN 0.323 nan 8.190 nan 0.000 0.480 164 R N 2.983 123.466 120.500 -0.030 0.000 2.473 164 R HA 0.473 4.817 4.340 0.006 0.000 0.303 164 R C -0.841 175.494 176.300 0.059 0.000 1.002 164 R CA -0.406 55.699 56.100 0.010 0.000 0.884 164 R CB 1.764 32.056 30.300 -0.013 0.000 1.173 164 R HN 0.660 nan 8.270 nan 0.000 0.464 165 T N 2.502 117.102 114.554 0.076 0.000 2.791 165 T HA 0.286 4.640 4.350 0.006 0.000 0.288 165 T C 0.633 175.376 174.700 0.072 0.000 0.999 165 T CA -0.644 61.514 62.100 0.096 0.000 0.952 165 T CB 1.580 70.513 68.868 0.108 0.000 0.938 165 T HN 0.371 nan 8.240 nan 0.000 0.444 166 V N 2.013 121.971 119.914 0.075 0.000 3.083 166 V HA 0.676 4.800 4.120 0.006 0.000 0.306 166 V C 0.694 176.834 176.094 0.075 0.000 1.077 166 V CA -0.993 61.346 62.300 0.066 0.000 1.073 166 V CB 0.751 32.613 31.823 0.065 0.000 1.081 166 V HN 0.937 nan 8.190 nan 0.000 0.474 167 S N 2.337 118.079 115.700 0.070 0.000 2.584 167 S HA 0.326 4.800 4.470 0.006 0.000 0.270 167 S C 0.456 175.121 174.600 0.110 0.000 1.346 167 S CA -0.014 58.235 58.200 0.081 0.000 1.018 167 S CB 0.450 63.692 63.200 0.069 0.000 0.899 167 S HN 1.814 nan 8.310 nan 0.000 0.542 168 S N 0.487 116.269 115.700 0.138 0.000 2.584 168 S HA 0.486 4.960 4.470 0.006 0.000 0.270 168 S C -0.219 174.502 174.600 0.202 0.000 1.346 168 S CA -0.831 57.491 58.200 0.204 0.000 1.018 168 S CB 0.207 63.553 63.200 0.244 0.000 0.899 168 S HN 0.761 nan 8.310 nan 0.000 0.542 169 V N 2.368 122.402 119.914 0.200 0.000 2.604 169 V HA 0.510 4.634 4.120 0.006 0.000 0.305 169 V C -0.529 175.582 176.094 0.028 0.000 1.043 169 V CA -0.896 61.472 62.300 0.114 0.000 0.888 169 V CB 1.451 33.314 31.823 0.067 0.000 0.995 169 V HN 0.890 nan 8.190 nan 0.000 0.429 170 L N 3.983 125.146 121.223 -0.100 0.000 2.295 170 L HA 0.667 5.011 4.340 0.006 0.000 0.285 170 L C -0.421 176.324 176.870 -0.208 0.000 1.035 170 L CA 0.554 55.157 54.840 -0.395 0.000 0.806 170 L CB 1.204 42.973 42.059 -0.484 0.000 1.214 170 L HN 0.814 nan 8.230 nan 0.000 0.426 171 Q N 3.022 122.706 119.800 -0.195 0.000 2.281 171 Q HA 0.274 4.618 4.340 0.006 0.000 0.263 171 Q C -0.471 175.496 176.000 -0.054 0.000 0.989 171 Q CA -0.208 55.541 55.803 -0.091 0.000 0.852 171 Q CB 1.931 30.648 28.738 -0.036 0.000 1.337 171 Q HN 0.820 nan 8.270 nan 0.000 0.418 172 S N 1.906 117.574 115.700 -0.053 0.000 3.581 172 S HA -0.259 4.215 4.470 0.006 0.000 0.354 172 S C 0.762 175.337 174.600 -0.042 0.000 1.059 172 S CA 1.410 59.602 58.200 -0.013 0.000 1.060 172 S CB -1.562 61.670 63.200 0.054 0.000 0.908 172 S HN 1.291 nan 8.310 nan 0.000 0.475 173 G N -1.384 107.262 108.800 -0.257 0.000 2.176 173 G HA2 -0.271 3.693 3.960 0.006 0.000 0.253 173 G HA3 -0.271 3.693 3.960 0.006 0.000 0.253 173 G C -0.131 174.141 174.900 -1.046 0.000 0.979 173 G CA 0.249 44.971 45.100 -0.630 0.000 0.641 173 G HN 0.717 nan 8.290 nan 0.000 0.530 174 F N -1.078 118.733 119.950 -0.233 0.000 2.603 174 F HA 0.765 5.297 4.527 0.008 0.000 0.317 174 F C 0.024 175.605 175.800 -0.364 0.000 1.066 174 F CA -1.474 56.420 58.000 -0.177 0.000 0.941 174 F CB 1.300 40.242 39.000 -0.097 0.000 1.291 174 F HN -0.021 nan 8.300 nan 0.000 0.472 175 Y N 0.377 120.557 120.300 -0.200 0.000 2.457 175 Y HA 0.625 5.178 4.550 0.006 0.000 0.333 175 Y C 0.173 175.826 175.900 -0.411 0.000 1.119 175 Y CA -0.547 57.278 58.100 -0.458 0.000 1.143 175 Y CB 2.122 40.019 38.460 -0.939 0.000 1.230 175 Y HN 0.555 nan 8.280 nan 0.000 0.469 176 S N 2.584 118.307 115.700 0.039 0.000 2.588 176 S HA 0.909 5.383 4.470 0.006 0.000 0.275 176 S C -1.491 173.265 174.600 0.260 0.000 1.130 176 S CA -0.763 57.553 58.200 0.194 0.000 0.855 176 S CB 2.100 65.380 63.200 0.133 0.000 1.116 176 S HN 0.667 nan 8.310 nan 0.000 0.472 177 L N -1.790 119.599 121.223 0.277 0.000 2.801 177 L HA 1.008 5.352 4.340 0.006 0.000 0.264 177 L C -0.929 176.025 176.870 0.141 0.000 1.086 177 L CA -0.740 54.214 54.840 0.190 0.000 0.920 177 L CB 1.083 43.257 42.059 0.192 0.000 1.529 177 L HN 1.038 nan 8.230 nan 0.000 0.399 178 S N -1.038 114.732 115.700 0.117 0.000 2.540 178 S HA 0.852 5.325 4.470 0.006 0.000 0.275 178 S C -0.891 173.785 174.600 0.127 0.000 1.123 178 S CA -0.427 57.840 58.200 0.112 0.000 0.907 178 S CB 1.467 64.730 63.200 0.104 0.000 1.081 178 S HN 1.027 nan 8.310 nan 0.000 0.476 179 S N 1.327 117.132 115.700 0.175 0.000 2.500 179 S HA 0.812 5.286 4.470 0.006 0.000 0.301 179 S C -1.270 173.534 174.600 0.340 0.000 1.092 179 S CA -0.630 57.732 58.200 0.271 0.000 1.030 179 S CB 0.270 63.686 63.200 0.361 0.000 1.031 179 S HN 0.639 nan 8.310 nan 0.000 0.483 180 L N 3.696 125.015 121.223 0.160 0.000 2.354 180 L HA 0.764 5.108 4.340 0.006 0.000 0.264 180 L C -1.034 175.644 176.870 -0.321 0.000 1.008 180 L CA -0.772 54.042 54.840 -0.043 0.000 0.819 180 L CB 2.255 44.285 42.059 -0.049 0.000 1.339 180 L HN 0.455 nan 8.230 nan 0.000 0.420 181 V N -1.018 118.532 119.914 -0.605 0.000 2.709 181 V HA 0.643 4.767 4.120 0.006 0.000 0.308 181 V C -0.382 175.457 176.094 -0.425 0.000 1.062 181 V CA -0.613 61.300 62.300 -0.646 0.000 0.901 181 V CB 1.783 32.979 31.823 -1.044 0.000 1.003 181 V HN 0.736 nan 8.190 nan 0.000 0.425 182 T N 3.259 117.643 114.554 -0.284 0.000 2.829 182 T HA 0.707 5.061 4.350 0.006 0.000 0.282 182 T C -0.651 173.948 174.700 -0.169 0.000 0.990 182 T CA -0.392 61.589 62.100 -0.199 0.000 1.028 182 T CB 1.741 70.530 68.868 -0.131 0.000 0.951 182 T HN 0.562 nan 8.240 nan 0.000 0.460 183 V N 5.011 124.846 119.914 -0.132 0.000 2.932 183 V HA 0.446 4.569 4.120 0.006 0.000 0.307 183 V C -2.538 173.547 176.094 -0.015 0.000 1.147 183 V CA -2.531 59.721 62.300 -0.079 0.000 0.951 183 V CB 2.723 34.487 31.823 -0.097 0.000 1.031 183 V HN 0.630 nan 8.190 nan 0.000 0.426 184 P HA 0.045 nan 4.420 nan 0.000 0.264 184 P C 0.676 178.017 177.300 0.069 0.000 1.183 184 P CA 0.625 63.743 63.100 0.030 0.000 0.763 184 P CB 0.682 32.399 31.700 0.028 0.000 0.807 185 S N 2.429 118.169 115.700 0.067 0.000 2.419 185 S HA -0.146 4.328 4.470 0.006 0.000 0.235 185 S C 1.825 176.479 174.600 0.090 0.000 1.019 185 S CA 1.817 60.075 58.200 0.098 0.000 0.982 185 S CB -0.645 62.597 63.200 0.071 0.000 0.789 185 S HN 0.621 nan 8.310 nan 0.000 0.490 186 S N 0.351 116.087 115.700 0.060 0.000 2.481 186 S HA -0.079 4.395 4.470 0.006 0.000 0.231 186 S C 1.836 176.468 174.600 0.053 0.000 0.996 186 S CA 1.366 59.592 58.200 0.044 0.000 0.942 186 S CB -0.850 62.368 63.200 0.030 0.000 0.768 186 S HN 0.738 nan 8.310 nan 0.000 0.520 187 T N -3.428 111.178 114.554 0.086 0.000 2.976 187 T HA 0.134 4.488 4.350 0.006 0.000 0.257 187 T C 0.127 174.927 174.700 0.167 0.000 1.051 187 T CA -0.037 62.126 62.100 0.105 0.000 1.141 187 T CB -0.420 68.511 68.868 0.104 0.000 0.881 187 T HN 0.574 nan 8.240 nan 0.000 0.461 188 W N 2.985 124.287 121.300 0.003 0.000 2.736 188 W HA 0.518 5.182 4.660 0.007 0.000 0.335 188 W C -2.402 174.122 176.519 0.008 0.000 1.059 188 W CA -2.512 54.838 57.345 0.009 0.000 1.226 188 W CB 2.127 31.590 29.460 0.005 0.000 1.416 188 W HN -0.161 nan 8.180 nan 0.000 0.505 189 P HA -0.055 nan 4.420 nan 0.000 0.253 189 P C 1.106 178.082 177.300 -0.540 0.000 1.260 189 P CA 0.867 63.173 63.100 -1.323 0.000 0.800 189 P CB 0.063 30.914 31.700 -1.415 0.000 1.162 190 S N -1.819 113.737 115.700 -0.241 0.000 2.400 190 S HA -0.116 4.357 4.470 0.006 0.000 0.232 190 S C 1.155 175.715 174.600 -0.067 0.000 1.025 190 S CA 0.802 58.929 58.200 -0.122 0.000 0.993 190 S CB -0.549 62.618 63.200 -0.054 0.000 0.808 190 S HN 0.188 nan 8.310 nan 0.000 0.478 191 Q N 0.582 120.373 119.800 -0.015 0.000 2.399 191 Q HA 0.395 4.739 4.340 0.006 0.000 0.276 191 Q C -1.019 175.061 176.000 0.133 0.000 1.098 191 Q CA -0.319 55.518 55.803 0.057 0.000 0.827 191 Q CB 2.135 30.925 28.738 0.087 0.000 1.386 191 Q HN 0.200 nan 8.270 nan 0.000 0.443 192 T N 1.052 115.689 114.554 0.138 0.000 2.888 192 T HA 0.262 4.616 4.350 0.006 0.000 0.301 192 T C -0.174 174.684 174.700 0.263 0.000 1.001 192 T CA -0.076 62.138 62.100 0.191 0.000 1.147 192 T CB 0.261 69.215 68.868 0.143 0.000 0.931 192 T HN 0.212 nan 8.240 nan 0.000 0.541 193 V N 4.676 124.796 119.914 0.344 0.000 2.588 193 V HA 0.618 4.742 4.120 0.006 0.000 0.304 193 V C -0.418 175.861 176.094 0.309 0.000 1.042 193 V CA -0.794 61.701 62.300 0.324 0.000 0.877 193 V CB 1.890 33.873 31.823 0.266 0.000 0.996 193 V HN 0.721 nan 8.190 nan 0.000 0.425 194 I N 4.038 124.778 120.570 0.283 0.000 2.647 194 I HA 0.652 4.826 4.170 0.006 0.000 0.295 194 I C -0.332 175.733 176.117 -0.087 0.000 1.078 194 I CA -0.131 61.230 61.300 0.102 0.000 1.048 194 I CB 1.933 39.964 38.000 0.053 0.000 1.239 194 I HN 0.911 nan 8.210 nan 0.000 0.421 195 c N 3.214 121.562 118.600 -0.421 0.000 2.351 195 c HA 0.739 5.313 4.570 0.006 0.000 0.326 195 c C -0.692 173.062 174.090 -0.559 0.000 1.272 195 c CA -0.771 55.030 56.329 -0.880 0.000 1.650 195 c CB 0.220 41.779 42.510 -1.585 0.000 2.257 195 c HN 0.775 nan 8.230 nan 0.000 0.505 196 N N 2.112 120.483 118.700 -0.548 0.000 2.437 196 N HA 0.575 5.319 4.740 0.006 0.000 0.259 196 N C -0.863 174.435 175.510 -0.354 0.000 0.983 196 N CA -0.356 52.436 53.050 -0.430 0.000 0.937 196 N CB 1.722 39.933 38.487 -0.460 0.000 1.122 196 N HN 0.670 nan 8.380 nan 0.000 0.499 197 V N 1.144 120.885 119.914 -0.288 0.000 2.384 197 V HA 0.784 4.908 4.120 0.006 0.000 0.287 197 V C -0.118 175.867 176.094 -0.182 0.000 1.020 197 V CA -0.910 61.245 62.300 -0.241 0.000 0.850 197 V CB 1.171 32.849 31.823 -0.242 0.000 0.987 197 V HN 0.752 nan 8.190 nan 0.000 0.436 198 A N 3.320 126.047 122.820 -0.154 0.000 2.331 198 A HA 0.643 4.967 4.320 0.006 0.000 0.320 198 A C -0.516 177.024 177.584 -0.074 0.000 1.138 198 A CA -0.499 51.478 52.037 -0.101 0.000 0.790 198 A CB 0.647 19.595 19.000 -0.086 0.000 1.206 198 A HN 0.976 nan 8.150 nan 0.000 0.470 199 H N 4.818 123.791 119.070 -0.163 0.000 2.697 199 H HA 0.280 4.839 4.556 0.006 0.000 0.270 199 H C -2.188 173.088 175.328 -0.087 0.000 1.188 199 H CA -1.939 54.013 56.048 -0.160 0.000 1.322 199 H CB 1.383 31.048 29.762 -0.162 0.000 1.405 199 H HN 0.378 nan 8.280 nan 0.000 0.502 200 P HA -0.161 nan 4.420 nan 0.000 0.216 200 P C 1.373 178.521 177.300 -0.253 0.000 1.150 200 P CA 1.657 64.642 63.100 -0.191 0.000 0.843 200 P CB 0.210 31.822 31.700 -0.147 0.000 0.787 201 A N -0.024 122.512 122.820 -0.473 0.000 1.933 201 A HA -0.148 4.176 4.320 0.006 0.000 0.218 201 A C 2.138 179.613 177.584 -0.181 0.000 1.175 201 A CA 2.163 53.994 52.037 -0.343 0.000 0.628 201 A CB -1.317 17.437 19.000 -0.410 0.000 0.814 201 A HN 0.363 nan 8.150 nan 0.000 0.444 202 S N -1.793 113.819 115.700 -0.146 0.000 2.557 202 S HA 0.200 4.674 4.470 0.006 0.000 0.223 202 S C 0.407 175.029 174.600 0.037 0.000 0.969 202 S CA 0.214 58.455 58.200 0.067 0.000 0.927 202 S CB -0.072 63.297 63.200 0.283 0.000 0.806 202 S HN 0.397 nan 8.310 nan 0.000 0.489 203 K N 1.113 121.500 120.400 -0.022 0.000 3.077 203 K HA -0.114 4.209 4.320 0.006 0.000 0.264 203 K C -0.796 175.807 176.600 0.005 0.000 1.008 203 K CA 0.859 57.137 56.287 -0.015 0.000 0.740 203 K CB -2.776 29.720 32.500 -0.008 0.000 1.273 203 K HN 0.537 nan 8.250 nan 0.000 0.477 204 T N 1.483 116.050 114.554 0.023 0.000 2.806 204 T HA 0.303 4.657 4.350 0.006 0.000 0.290 204 T C -0.066 174.623 174.700 -0.018 0.000 0.966 204 T CA -0.434 61.678 62.100 0.019 0.000 1.060 204 T CB 1.646 70.549 68.868 0.058 0.000 0.927 204 T HN 0.035 nan 8.240 nan 0.000 0.485 205 E N 3.030 123.209 120.200 -0.035 0.000 2.281 205 E HA 0.458 4.812 4.350 0.006 0.000 0.266 205 E C -1.166 175.390 176.600 -0.073 0.000 0.893 205 E CA -0.590 55.774 56.400 -0.060 0.000 0.798 205 E CB 1.820 31.495 29.700 -0.043 0.000 1.245 205 E HN 0.550 nan 8.360 nan 0.000 0.410 206 L N 0.358 121.515 121.223 -0.111 0.000 2.409 206 L HA 0.744 5.088 4.340 0.006 0.000 0.255 206 L C -0.928 175.844 176.870 -0.163 0.000 1.027 206 L CA -0.842 53.928 54.840 -0.116 0.000 0.834 206 L CB 1.751 43.743 42.059 -0.111 0.000 1.426 206 L HN 0.370 nan 8.230 nan 0.000 0.411 207 I N 0.783 121.267 120.570 -0.143 0.000 2.647 207 I HA 0.561 4.734 4.170 0.006 0.000 0.295 207 I C -0.852 175.192 176.117 -0.121 0.000 1.078 207 I CA -0.651 60.548 61.300 -0.169 0.000 1.048 207 I CB 2.310 40.218 38.000 -0.152 0.000 1.239 207 I HN 0.592 nan 8.210 nan 0.000 0.421 208 K N 4.665 124.984 120.400 -0.135 0.000 2.463 208 K HA 0.492 4.816 4.320 0.006 0.000 0.255 208 K C -1.168 175.418 176.600 -0.024 0.000 0.942 208 K CA -0.726 55.516 56.287 -0.075 0.000 0.814 208 K CB 1.141 33.584 32.500 -0.095 0.000 1.122 208 K HN 0.336 nan 8.250 nan 0.000 0.425 209 R N 3.437 123.958 120.500 0.035 0.000 2.340 209 R HA 0.335 4.678 4.340 0.006 0.000 0.300 209 R C -0.113 176.276 176.300 0.148 0.000 1.069 209 R CA -0.442 55.717 56.100 0.098 0.000 0.984 209 R CB 0.165 30.525 30.300 0.101 0.000 1.003 209 R HN 0.358 nan 8.270 nan 0.000 0.459 210 I N 2.231 122.938 120.570 0.227 0.000 2.312 210 I HA 0.330 4.504 4.170 0.006 0.000 0.291 210 I C 0.052 176.455 176.117 0.477 0.000 1.031 210 I CA -0.468 61.001 61.300 0.282 0.000 1.293 210 I CB 0.600 38.730 38.000 0.217 0.000 1.403 210 I HN 0.645 nan 8.210 nan 0.000 0.484 211 E N 6.756 127.203 120.200 0.412 0.000 2.340 211 E HA 0.509 4.863 4.350 0.006 0.000 0.273 211 E C -1.853 174.954 176.600 0.345 0.000 0.891 211 E CA -1.290 55.316 56.400 0.343 0.000 0.757 211 E CB 2.370 32.174 29.700 0.173 0.000 1.231 211 E HN 0.239 nan 8.360 nan 0.000 0.439 212 P HA -0.001 nan 4.420 nan 0.000 0.210 212 P C -0.318 177.048 177.300 0.110 0.000 1.189 212 P CA 1.581 64.764 63.100 0.137 0.000 0.920 212 P CB 0.179 31.852 31.700 -0.045 0.000 0.782 213 R N 0.000 120.539 120.500 0.065 0.000 2.786 213 R HA 0.000 4.344 4.340 0.006 0.000 0.208 213 R CA 0.000 nan 56.100 nan 0.000 0.921 213 R CB 0.000 nan 30.300 nan 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535