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 1t60_1_W DATA FIRST_RESID 4 DATA SEQUENCE HGFLVTRHSQ TTDDPQcPPG TKILYHGYSL LYVQGNERAH GQDLGTAGSc DATA SEQUENCE LRKFSTMPFL FcNINNVcNF ASRNDYSYWL STPEPMPMSM APITGENIRP DATA SEQUENCE FISRcAVcEA PAMVMAVHSQ TIQIPQcPTG WSSLWIGYSF VMHTSAGAEG DATA SEQUENCE SGQALASPGS cLEEFRSAPF IEcHGRGTcN YYANAYSFWL ATIERSEMFK DATA SEQUENCE KPTPSTLKAG ELRTHVSRcQ VcMR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 174.978 175.328 -0.583 0.000 0.993 4 H CA 0.000 55.734 56.048 -0.522 0.000 1.023 4 H CB 0.000 29.509 29.762 -0.421 0.000 1.292 5 G N 0.911 109.388 108.800 -0.539 0.000 2.754 5 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.215 5 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.215 5 G C -0.521 174.244 174.900 -0.225 0.000 1.121 5 G CA -0.668 44.253 45.100 -0.298 0.000 0.954 5 G HN 0.221 nan 8.290 nan 0.000 0.511 6 F N 0.337 120.318 119.950 0.051 0.000 2.410 6 F HA 0.651 5.178 4.527 -0.000 0.000 0.349 6 F C 1.044 176.864 175.800 0.033 0.000 1.117 6 F CA -1.118 56.907 58.000 0.041 0.000 1.104 6 F CB 1.276 40.296 39.000 0.032 0.000 1.122 6 F HN -0.015 nan 8.300 nan 0.000 0.483 7 L N 4.304 125.664 121.223 0.229 0.000 2.325 7 L HA 0.693 5.033 4.340 -0.000 0.000 0.278 7 L C -0.700 176.242 176.870 0.119 0.000 1.023 7 L CA -1.108 53.811 54.840 0.131 0.000 0.811 7 L CB 1.877 43.994 42.059 0.098 0.000 1.249 7 L HN 0.301 nan 8.230 nan 0.000 0.431 8 V N 1.242 121.211 119.914 0.092 0.000 2.531 8 V HA 0.431 4.551 4.120 -0.000 0.000 0.301 8 V C -0.180 175.975 176.094 0.101 0.000 1.034 8 V CA -0.422 61.949 62.300 0.119 0.000 0.865 8 V CB 2.115 34.022 31.823 0.140 0.000 0.995 8 V HN 0.779 nan 8.190 nan 0.000 0.424 9 T N 5.517 120.154 114.554 0.138 0.000 2.797 9 T HA 0.626 4.976 4.350 -0.000 0.000 0.279 9 T C -0.351 174.387 174.700 0.063 0.000 0.991 9 T CA -0.508 61.613 62.100 0.036 0.000 0.979 9 T CB 1.445 70.334 68.868 0.034 0.000 0.943 9 T HN 0.651 nan 8.240 nan 0.000 0.444 10 R N 1.425 121.821 120.500 -0.174 0.000 2.744 10 R HA 0.432 4.772 4.340 -0.000 0.000 0.279 10 R C -1.282 174.728 176.300 -0.484 0.000 0.977 10 R CA -0.714 55.202 56.100 -0.307 0.000 0.906 10 R CB 1.094 31.213 30.300 -0.301 0.000 1.197 10 R HN 0.681 nan 8.270 nan 0.000 0.463 11 H N 1.456 120.452 119.070 -0.122 0.000 2.547 11 H HA 0.135 4.691 4.556 -0.000 0.000 0.342 11 H C 0.503 175.777 175.328 -0.091 0.000 1.048 11 H CA -0.264 55.761 56.048 -0.038 0.000 1.204 11 H CB 2.411 32.196 29.762 0.038 0.000 1.493 11 H HN 0.788 nan 8.280 nan 0.000 0.511 12 S N 2.026 117.746 115.700 0.032 0.000 2.461 12 S HA -0.117 4.353 4.470 -0.000 0.000 0.228 12 S C 0.743 175.353 174.600 0.016 0.000 1.005 12 S CA 0.381 58.572 58.200 -0.015 0.000 0.942 12 S CB 0.070 63.251 63.200 -0.032 0.000 0.776 12 S HN 0.758 nan 8.310 nan 0.000 0.514 13 Q N 0.993 120.834 119.800 0.067 0.000 2.494 13 Q HA -0.162 4.178 4.340 -0.000 0.000 0.266 13 Q C 0.077 176.096 176.000 0.032 0.000 1.053 13 Q CA 1.010 56.850 55.803 0.062 0.000 1.029 13 Q CB -2.502 26.261 28.738 0.042 0.000 1.423 13 Q HN 0.943 nan 8.270 nan 0.000 0.516 14 T N -6.589 107.976 114.554 0.018 0.000 2.754 14 T HA 0.435 4.785 4.350 -0.000 0.000 0.296 14 T C 0.931 175.617 174.700 -0.023 0.000 1.205 14 T CA -0.176 61.916 62.100 -0.014 0.000 1.009 14 T CB 1.416 70.265 68.868 -0.032 0.000 1.368 14 T HN 0.084 nan 8.240 nan 0.000 0.509 15 T N -1.577 112.947 114.554 -0.049 0.000 3.085 15 T HA 0.146 4.496 4.350 -0.000 0.000 0.263 15 T C 0.092 174.742 174.700 -0.084 0.000 1.127 15 T CA 0.319 62.382 62.100 -0.061 0.000 1.103 15 T CB -0.440 68.384 68.868 -0.072 0.000 0.921 15 T HN 0.612 nan 8.240 nan 0.000 0.510 16 D N 2.480 122.831 120.400 -0.083 0.000 2.225 16 D HA 0.259 4.899 4.640 -0.000 0.000 0.249 16 D C -0.398 175.820 176.300 -0.135 0.000 1.052 16 D CA -0.431 53.505 54.000 -0.107 0.000 0.909 16 D CB 1.022 41.771 40.800 -0.085 0.000 1.186 16 D HN 0.225 nan 8.370 nan 0.000 0.431 17 D N 2.088 122.357 120.400 -0.219 0.000 2.414 17 D HA 0.128 4.768 4.640 -0.000 0.000 0.242 17 D C -1.818 174.385 176.300 -0.162 0.000 1.129 17 D CA -0.661 53.157 54.000 -0.305 0.000 0.885 17 D CB 0.521 40.842 40.800 -0.798 0.000 1.198 17 D HN 0.142 nan 8.370 nan 0.000 0.437 18 P HA 0.146 nan 4.420 nan 0.000 0.279 18 P C -0.738 176.582 177.300 0.033 0.000 1.252 18 P CA -0.549 62.528 63.100 -0.039 0.000 0.811 18 P CB 1.242 32.900 31.700 -0.071 0.000 1.035 19 Q N 0.153 119.963 119.800 0.018 0.000 2.235 19 Q HA 0.301 4.641 4.340 -0.000 0.000 0.250 19 Q C -0.314 175.716 176.000 0.050 0.000 0.909 19 Q CA -0.550 55.286 55.803 0.055 0.000 0.910 19 Q CB 1.123 29.884 28.738 0.038 0.000 1.223 19 Q HN 0.485 nan 8.270 nan 0.000 0.432 20 c N 4.558 123.193 118.600 0.058 0.000 2.642 20 c HA 0.170 4.740 4.570 -0.000 0.000 0.420 20 c C -1.433 172.710 174.090 0.089 0.000 1.349 20 c CA -0.963 55.402 56.329 0.059 0.000 1.821 20 c CB -0.791 41.737 42.510 0.031 0.000 2.637 20 c HN 0.637 nan 8.230 nan 0.000 0.605 21 P HA 0.149 nan 4.420 nan 0.000 0.271 21 P C -2.564 174.799 177.300 0.104 0.000 1.233 21 P CA -0.930 62.267 63.100 0.162 0.000 0.789 21 P CB -0.332 31.522 31.700 0.256 0.000 0.951 22 P HA 0.019 nan 4.420 nan 0.000 0.267 22 P C 0.791 178.123 177.300 0.053 0.000 1.209 22 P CA 0.968 64.106 63.100 0.062 0.000 0.763 22 P CB -0.068 31.666 31.700 0.057 0.000 0.816 23 G N 1.972 110.798 108.800 0.042 0.000 2.179 23 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.220 23 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.220 23 G C 0.089 175.013 174.900 0.039 0.000 0.990 23 G CA 0.192 45.312 45.100 0.034 0.000 0.646 23 G HN 0.910 nan 8.290 nan 0.000 0.517 24 T N -1.568 113.013 114.554 0.046 0.000 2.893 24 T HA 0.710 5.060 4.350 -0.000 0.000 0.291 24 T C -0.515 174.203 174.700 0.029 0.000 1.028 24 T CA -0.123 62.005 62.100 0.045 0.000 0.995 24 T CB 2.347 71.253 68.868 0.063 0.000 1.051 24 T HN 0.868 nan 8.240 nan 0.000 0.470 25 K N 2.965 123.375 120.400 0.017 0.000 2.221 25 K HA 0.624 4.944 4.320 -0.000 0.000 0.258 25 K C -0.327 176.259 176.600 -0.024 0.000 0.944 25 K CA -1.080 55.208 56.287 0.001 0.000 0.823 25 K CB 1.940 34.441 32.500 0.002 0.000 1.113 25 K HN 0.772 nan 8.250 nan 0.000 0.431 26 I N 4.892 125.434 120.570 -0.047 0.000 2.692 26 I HA -0.076 4.094 4.170 -0.000 0.000 0.284 26 I C 0.163 176.218 176.117 -0.104 0.000 1.159 26 I CA -0.290 60.939 61.300 -0.117 0.000 1.423 26 I CB 0.572 38.468 38.000 -0.173 0.000 1.380 26 I HN 0.841 nan 8.210 nan 0.000 0.580 27 L N 7.339 128.472 121.223 -0.150 0.000 2.445 27 L HA 0.198 4.538 4.340 -0.000 0.000 0.207 27 L C -0.558 176.350 176.870 0.063 0.000 1.053 27 L CA -0.083 54.738 54.840 -0.032 0.000 0.841 27 L CB 0.040 42.096 42.059 -0.004 0.000 1.074 27 L HN 0.744 nan 8.230 nan 0.000 0.479 28 Y N -3.257 116.950 120.300 -0.155 0.000 2.732 28 Y HA 0.482 5.032 4.550 -0.000 0.000 0.342 28 Y C -1.136 174.624 175.900 -0.232 0.000 1.203 28 Y CA -1.709 56.297 58.100 -0.156 0.000 1.092 28 Y CB 0.418 38.861 38.460 -0.029 0.000 1.345 28 Y HN -0.093 nan 8.280 nan 0.000 0.458 29 H N 0.031 119.234 119.070 0.222 0.000 2.676 29 H HA 0.914 5.470 4.556 -0.000 0.000 0.352 29 H C 0.169 175.618 175.328 0.202 0.000 1.193 29 H CA -0.311 55.796 56.048 0.098 0.000 1.243 29 H CB 2.123 31.890 29.762 0.009 0.000 1.751 29 H HN 1.092 nan 8.280 nan 0.000 0.567 30 G N -0.530 108.408 108.800 0.230 0.000 2.494 30 G HA2 0.253 4.213 3.960 -0.000 0.000 0.308 30 G HA3 0.253 4.213 3.960 -0.000 0.000 0.308 30 G C -2.034 172.875 174.900 0.016 0.000 1.263 30 G CA -0.749 44.458 45.100 0.178 0.000 0.840 30 G HN 0.398 nan 8.290 nan 0.000 0.479 31 Y N 0.478 120.991 120.300 0.355 0.000 2.387 31 Y HA 0.555 5.105 4.550 -0.000 0.000 0.336 31 Y C 0.754 177.015 175.900 0.602 0.000 1.067 31 Y CA -0.510 57.830 58.100 0.400 0.000 1.114 31 Y CB 2.249 40.896 38.460 0.311 0.000 1.208 31 Y HN 0.277 nan 8.280 nan 0.000 0.458 32 S N 3.786 119.921 115.700 0.724 0.000 2.423 32 S HA 0.161 4.631 4.470 -0.000 0.000 0.302 32 S C -0.548 174.400 174.600 0.581 0.000 1.143 32 S CA -0.402 58.172 58.200 0.622 0.000 1.080 32 S CB -0.463 63.012 63.200 0.457 0.000 1.081 32 S HN 0.422 nan 8.310 nan 0.000 0.522 33 L N 5.109 126.504 121.223 0.287 0.000 2.265 33 L HA 0.394 4.734 4.340 -0.000 0.000 0.288 33 L C 0.557 177.342 176.870 -0.141 0.000 1.058 33 L CA -0.080 54.595 54.840 -0.274 0.000 0.809 33 L CB 0.861 42.649 42.059 -0.452 0.000 1.179 33 L HN 0.533 nan 8.230 nan 0.000 0.429 34 L N 6.142 127.265 121.223 -0.167 0.000 2.121 34 L HA 0.314 4.654 4.340 -0.000 0.000 0.200 34 L C -0.407 176.494 176.870 0.052 0.000 1.077 34 L CA 1.062 55.868 54.840 -0.056 0.000 0.766 34 L CB -0.164 41.844 42.059 -0.085 0.000 0.931 34 L HN 0.781 nan 8.230 nan 0.000 0.452 35 Y N -2.840 117.334 120.300 -0.210 0.000 2.779 35 Y HA 0.546 5.096 4.550 -0.000 0.000 0.340 35 Y C -1.097 174.802 175.900 -0.001 0.000 1.252 35 Y CA -1.562 56.449 58.100 -0.148 0.000 1.072 35 Y CB 0.134 38.517 38.460 -0.127 0.000 1.343 35 Y HN -0.073 nan 8.280 nan 0.000 0.450 36 V N -0.595 119.360 119.914 0.068 0.000 3.126 36 V HA 0.810 4.930 4.120 -0.000 0.000 0.314 36 V C -1.263 174.957 176.094 0.209 0.000 1.138 36 V CA -0.949 61.402 62.300 0.084 0.000 1.034 36 V CB 1.893 33.707 31.823 -0.016 0.000 1.075 36 V HN 1.078 nan 8.190 nan 0.000 0.442 37 Q N 0.337 120.321 119.800 0.306 0.000 2.295 37 Q HA 0.673 5.013 4.340 -0.000 0.000 0.259 37 Q C -0.691 175.540 176.000 0.386 0.000 0.966 37 Q CA -0.198 55.800 55.803 0.325 0.000 0.763 37 Q CB 1.668 30.620 28.738 0.356 0.000 1.283 37 Q HN 1.383 nan 8.270 nan 0.000 0.445 38 G N 2.814 111.742 108.800 0.214 0.000 2.530 38 G HA2 0.291 4.251 3.960 -0.000 0.000 0.316 38 G HA3 0.291 4.251 3.960 -0.000 0.000 0.316 38 G C -0.274 174.675 174.900 0.082 0.000 1.298 38 G CA -0.513 44.719 45.100 0.219 0.000 0.948 38 G HN 0.955 nan 8.290 nan 0.000 0.486 39 N N 2.096 120.814 118.700 0.028 0.000 2.727 39 N HA -0.227 4.513 4.740 -0.000 0.000 0.249 39 N C 0.456 175.972 175.510 0.010 0.000 1.048 39 N CA 0.913 53.929 53.050 -0.056 0.000 0.714 39 N CB -0.420 37.979 38.487 -0.147 0.000 0.959 39 N HN 0.923 nan 8.380 nan 0.000 0.544 40 E N -2.843 117.407 120.200 0.083 0.000 3.286 40 E HA -0.271 4.079 4.350 -0.000 0.000 0.292 40 E C -0.016 176.619 176.600 0.059 0.000 0.928 40 E CA 0.865 57.316 56.400 0.085 0.000 0.982 40 E CB -1.023 28.707 29.700 0.050 0.000 1.500 40 E HN 0.610 nan 8.360 nan 0.000 0.441 41 R N 0.667 121.204 120.500 0.062 0.000 2.439 41 R HA 0.611 4.951 4.340 -0.000 0.000 0.310 41 R C -0.591 175.761 176.300 0.087 0.000 0.955 41 R CA 0.125 56.250 56.100 0.042 0.000 0.853 41 R CB 1.321 31.623 30.300 0.004 0.000 1.171 41 R HN 0.092 nan 8.270 nan 0.000 0.449 42 A N 2.889 125.765 122.820 0.092 0.000 2.354 42 A HA 0.286 4.606 4.320 -0.000 0.000 0.269 42 A C -1.007 176.672 177.584 0.159 0.000 1.109 42 A CA -0.167 51.977 52.037 0.177 0.000 0.800 42 A CB 0.515 19.584 19.000 0.115 0.000 1.045 42 A HN 0.841 nan 8.150 nan 0.000 0.489 43 H N 0.420 119.544 119.070 0.089 0.000 3.181 43 H HA 0.541 5.097 4.556 -0.000 0.000 0.331 43 H C -0.011 175.349 175.328 0.054 0.000 0.988 43 H CA 0.225 56.275 56.048 0.003 0.000 1.449 43 H CB 0.752 30.482 29.762 -0.053 0.000 1.749 43 H HN 0.876 nan 8.280 nan 0.000 0.501 44 G N 2.407 111.007 108.800 -0.333 0.000 2.511 44 G HA2 0.462 4.422 3.960 -0.000 0.000 0.316 44 G HA3 0.462 4.422 3.960 -0.000 0.000 0.316 44 G C -1.074 173.579 174.900 -0.411 0.000 1.210 44 G CA -0.709 44.225 45.100 -0.277 0.000 0.969 44 G HN 0.535 nan 8.290 nan 0.000 0.492 45 Q N 0.375 120.056 119.800 -0.199 0.000 2.309 45 Q HA 0.197 4.537 4.340 -0.000 0.000 0.270 45 Q C -1.179 174.803 176.000 -0.029 0.000 1.023 45 Q CA -0.650 55.084 55.803 -0.115 0.000 0.758 45 Q CB 2.200 30.903 28.738 -0.059 0.000 1.247 45 Q HN 0.765 nan 8.270 nan 0.000 0.455 46 D N 2.266 122.662 120.400 -0.007 0.000 2.520 46 D HA -0.080 4.560 4.640 -0.000 0.000 0.243 46 D C 1.017 177.381 176.300 0.108 0.000 1.160 46 D CA 0.295 54.316 54.000 0.034 0.000 0.877 46 D CB 0.719 41.544 40.800 0.041 0.000 1.150 46 D HN 0.502 nan 8.370 nan 0.000 0.494 47 L N 3.282 124.585 121.223 0.132 0.000 2.447 47 L HA -0.050 4.289 4.340 -0.000 0.000 0.225 47 L C 2.148 179.242 176.870 0.374 0.000 1.148 47 L CA 1.027 56.008 54.840 0.234 0.000 0.808 47 L CB -0.256 41.903 42.059 0.166 0.000 0.928 47 L HN 0.627 nan 8.230 nan 0.000 0.448 48 G N -1.003 107.954 108.800 0.261 0.000 2.939 48 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.210 48 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.210 48 G C 0.718 175.734 174.900 0.194 0.000 1.160 48 G CA 0.493 45.745 45.100 0.252 0.000 0.770 48 G HN 0.371 nan 8.290 nan 0.000 0.543 49 T N -3.269 111.391 114.554 0.175 0.000 2.943 49 T HA 0.623 4.973 4.350 -0.000 0.000 0.284 49 T C 1.522 176.312 174.700 0.151 0.000 1.015 49 T CA 0.174 62.359 62.100 0.141 0.000 1.042 49 T CB 1.998 70.934 68.868 0.114 0.000 1.055 49 T HN 0.101 nan 8.240 nan 0.000 0.500 50 A N 1.219 124.117 122.820 0.131 0.000 2.070 50 A HA 0.175 4.495 4.320 -0.000 0.000 0.220 50 A C 2.341 180.041 177.584 0.193 0.000 1.159 50 A CA 1.535 53.658 52.037 0.143 0.000 0.656 50 A CB -1.517 17.574 19.000 0.152 0.000 0.800 50 A HN 1.150 nan 8.150 nan 0.000 0.453 51 G N -0.035 108.862 108.800 0.162 0.000 2.498 51 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.219 51 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.219 51 G C 1.577 176.567 174.900 0.151 0.000 1.119 51 G CA 1.353 46.540 45.100 0.146 0.000 0.766 51 G HN 0.895 nan 8.290 nan 0.000 0.552 52 S N -1.974 113.839 115.700 0.190 0.000 2.631 52 S HA 0.192 4.662 4.470 -0.000 0.000 0.217 52 S C 0.527 175.339 174.600 0.353 0.000 0.958 52 S CA -0.269 58.067 58.200 0.225 0.000 0.920 52 S CB -0.227 63.132 63.200 0.264 0.000 0.776 52 S HN 0.167 nan 8.310 nan 0.000 0.517 53 c N 2.397 121.192 118.600 0.325 0.000 2.437 53 c HA 0.696 5.266 4.570 -0.000 0.000 0.307 53 c C -0.800 173.547 174.090 0.427 0.000 1.093 53 c CA -0.997 55.556 56.329 0.374 0.000 1.463 53 c CB -1.098 41.557 42.510 0.241 0.000 1.926 53 c HN 0.525 nan 8.230 nan 0.000 0.420 54 L N 5.605 127.117 121.223 0.482 0.000 2.307 54 L HA 0.532 4.872 4.340 -0.000 0.000 0.282 54 L C 1.536 178.690 176.870 0.473 0.000 1.051 54 L CA 0.304 55.415 54.840 0.452 0.000 0.804 54 L CB 0.863 43.219 42.059 0.495 0.000 1.197 54 L HN 0.600 nan 8.230 nan 0.000 0.431 55 R N 1.082 121.771 120.500 0.315 0.000 2.152 55 R HA -0.006 4.334 4.340 -0.000 0.000 0.232 55 R C -0.169 176.350 176.300 0.365 0.000 1.117 55 R CA 1.127 57.386 56.100 0.265 0.000 0.981 55 R CB 0.045 30.392 30.300 0.077 0.000 0.870 55 R HN 0.480 nan 8.270 nan 0.000 0.451 56 K N 0.086 120.693 120.400 0.345 0.000 2.371 56 K HA 0.219 4.539 4.320 -0.000 0.000 0.251 56 K C -1.333 175.369 176.600 0.170 0.000 0.934 56 K CA -0.790 55.657 56.287 0.268 0.000 0.798 56 K CB 2.116 34.700 32.500 0.140 0.000 1.204 56 K HN -0.176 nan 8.250 nan 0.000 0.427 57 F N 1.078 120.807 119.950 -0.368 0.000 2.399 57 F HA 0.556 5.083 4.527 -0.000 0.000 0.328 57 F C -0.242 175.341 175.800 -0.361 0.000 1.084 57 F CA 0.022 57.590 58.000 -0.721 0.000 1.053 57 F CB 1.643 39.715 39.000 -1.546 0.000 1.209 57 F HN 0.452 nan 8.300 nan 0.000 0.502 58 S N 1.799 116.518 115.700 -1.636 0.000 2.556 58 S HA 0.211 4.681 4.470 -0.000 0.000 0.280 58 S C 0.290 174.274 174.600 -1.026 0.000 1.141 58 S CA -0.075 57.529 58.200 -0.993 0.000 0.883 58 S CB 0.883 63.910 63.200 -0.289 0.000 1.103 58 S HN 0.980 nan 8.310 nan 0.000 0.453 59 T N 0.953 115.149 114.554 -0.596 0.000 3.007 59 T HA 0.113 4.463 4.350 -0.000 0.000 0.270 59 T C 0.634 175.228 174.700 -0.177 0.000 1.107 59 T CA 0.938 62.876 62.100 -0.271 0.000 1.118 59 T CB -0.250 68.537 68.868 -0.135 0.000 0.889 59 T HN 0.459 nan 8.240 nan 0.000 0.506 60 M N 2.495 121.975 119.600 -0.200 0.000 2.073 60 M HA 0.383 4.863 4.480 -0.000 0.000 0.218 60 M C -2.687 173.557 176.300 -0.093 0.000 0.949 60 M CA -2.902 52.241 55.300 -0.263 0.000 0.722 60 M CB 1.902 34.272 32.600 -0.383 0.000 1.762 60 M HN -0.224 nan 8.290 nan 0.000 0.348 61 P HA 0.143 nan 4.420 nan 0.000 0.253 61 P C -0.713 176.749 177.300 0.270 0.000 1.281 61 P CA 0.455 63.650 63.100 0.159 0.000 0.792 61 P CB -0.594 31.261 31.700 0.258 0.000 1.193 62 F N -0.507 119.556 119.950 0.187 0.000 2.715 62 F HA 0.714 5.241 4.527 -0.000 0.000 0.318 62 F C -1.545 174.419 175.800 0.272 0.000 1.141 62 F CA -1.846 56.259 58.000 0.175 0.000 0.950 62 F CB 0.479 39.566 39.000 0.146 0.000 1.374 62 F HN -0.265 nan 8.300 nan 0.000 0.477 63 L N 0.275 121.771 121.223 0.456 0.000 2.397 63 L HA 0.919 5.259 4.340 -0.000 0.000 0.251 63 L C -1.190 175.929 176.870 0.416 0.000 1.064 63 L CA -1.487 53.559 54.840 0.344 0.000 0.859 63 L CB 1.509 43.676 42.059 0.180 0.000 1.468 63 L HN 0.863 nan 8.230 nan 0.000 0.411 64 F N -1.840 118.238 119.950 0.214 0.000 2.593 64 F HA 0.937 5.464 4.527 -0.000 0.000 0.320 64 F C -0.784 175.077 175.800 0.101 0.000 1.060 64 F CA -1.223 56.871 58.000 0.157 0.000 0.940 64 F CB 1.530 40.621 39.000 0.152 0.000 1.268 64 F HN 0.645 nan 8.300 nan 0.000 0.475 65 c N 2.479 121.246 118.600 0.278 0.000 2.626 65 c HA 0.653 5.223 4.570 -0.000 0.000 0.310 65 c C -0.427 173.783 174.090 0.199 0.000 1.191 65 c CA -0.724 55.695 56.329 0.150 0.000 1.517 65 c CB 1.210 43.769 42.510 0.082 0.000 2.102 65 c HN 0.981 nan 8.230 nan 0.000 0.479 66 N N 0.383 119.175 118.700 0.153 0.000 2.563 66 N HA 0.504 5.244 4.740 -0.000 0.000 0.288 66 N C 0.390 175.946 175.510 0.076 0.000 1.246 66 N CA -1.022 52.107 53.050 0.132 0.000 0.946 66 N CB 0.177 38.750 38.487 0.143 0.000 1.213 66 N HN 0.566 nan 8.380 nan 0.000 0.578 67 I N -3.529 117.078 120.570 0.061 0.000 3.083 67 I HA 0.108 4.278 4.170 -0.000 0.000 0.273 67 I C 0.282 176.419 176.117 0.034 0.000 1.297 67 I CA 0.825 62.149 61.300 0.041 0.000 1.452 67 I CB -0.912 37.107 38.000 0.032 0.000 1.078 67 I HN 0.333 nan 8.210 nan 0.000 0.484 68 N N 1.607 120.329 118.700 0.037 0.000 2.268 68 N HA 0.011 4.751 4.740 -0.000 0.000 0.204 68 N C 0.100 175.624 175.510 0.023 0.000 1.124 68 N CA 0.112 53.178 53.050 0.028 0.000 0.838 68 N CB -0.432 38.072 38.487 0.028 0.000 0.994 68 N HN 0.373 nan 8.380 nan 0.000 0.489 69 N N 0.183 118.899 118.700 0.027 0.000 2.747 69 N HA -0.159 4.581 4.740 -0.000 0.000 0.249 69 N C -1.234 174.283 175.510 0.012 0.000 1.107 69 N CA 0.380 53.441 53.050 0.020 0.000 0.707 69 N CB -1.001 37.494 38.487 0.013 0.000 1.054 69 N HN -0.056 nan 8.380 nan 0.000 0.555 70 V N 0.888 120.811 119.914 0.016 0.000 2.495 70 V HA 0.458 4.578 4.120 -0.000 0.000 0.298 70 V C 0.623 176.703 176.094 -0.023 0.000 1.031 70 V CA -0.647 61.652 62.300 -0.003 0.000 0.871 70 V CB 2.070 33.895 31.823 0.004 0.000 0.988 70 V HN 0.253 nan 8.190 nan 0.000 0.432 71 c N 4.080 122.640 118.600 -0.066 0.000 2.454 71 c HA 0.597 5.167 4.570 -0.000 0.000 0.336 71 c C 0.018 173.958 174.090 -0.251 0.000 1.189 71 c CA -0.954 55.288 56.329 -0.145 0.000 1.877 71 c CB 1.176 43.633 42.510 -0.089 0.000 2.348 71 c HN 0.852 nan 8.230 nan 0.000 0.508 72 N N 0.914 119.279 118.700 -0.558 0.000 2.296 72 N HA 0.508 5.248 4.740 -0.000 0.000 0.294 72 N C -1.658 173.587 175.510 -0.441 0.000 1.033 72 N CA -0.301 52.414 53.050 -0.559 0.000 0.839 72 N CB 2.116 40.133 38.487 -0.783 0.000 1.395 72 N HN 0.672 nan 8.380 nan 0.000 0.479 73 F N 1.972 121.735 119.950 -0.312 0.000 2.477 73 F HA 0.489 5.016 4.527 -0.000 0.000 0.335 73 F C 0.728 176.435 175.800 -0.155 0.000 1.130 73 F CA -0.670 57.203 58.000 -0.213 0.000 0.948 73 F CB 0.863 39.770 39.000 -0.154 0.000 1.154 73 F HN 0.707 nan 8.300 nan 0.000 0.439 74 A N 3.452 125.797 122.820 -0.791 0.000 2.798 74 A HA -0.271 4.049 4.320 -0.000 0.000 0.282 74 A C 1.317 178.666 177.584 -0.393 0.000 1.464 74 A CA 1.461 53.049 52.037 -0.748 0.000 0.844 74 A CB -2.303 15.961 19.000 -1.226 0.000 1.006 74 A HN 0.777 nan 8.150 nan 0.000 0.577 75 S N -1.809 113.757 115.700 -0.223 0.000 2.486 75 S HA 0.136 4.606 4.470 -0.000 0.000 0.220 75 S C 1.347 175.924 174.600 -0.039 0.000 1.011 75 S CA 0.789 58.921 58.200 -0.115 0.000 0.921 75 S CB 0.203 63.357 63.200 -0.077 0.000 0.785 75 S HN 0.768 nan 8.310 nan 0.000 0.517 76 R N 1.307 121.824 120.500 0.029 0.000 2.417 76 R HA 0.342 4.682 4.340 -0.000 0.000 0.189 76 R C -0.548 175.717 176.300 -0.059 0.000 1.249 76 R CA -0.407 55.718 56.100 0.041 0.000 1.171 76 R CB 0.272 30.664 30.300 0.153 0.000 2.071 76 R HN 0.081 nan 8.270 nan 0.000 0.537 77 N N 1.293 119.952 118.700 -0.070 0.000 2.757 77 N HA 0.182 4.922 4.740 -0.000 0.000 0.296 77 N C -1.579 173.804 175.510 -0.213 0.000 1.874 77 N CA -0.072 52.869 53.050 -0.181 0.000 0.885 77 N CB 0.941 39.333 38.487 -0.158 0.000 1.242 77 N HN 0.339 nan 8.380 nan 0.000 0.488 78 D N 0.218 120.518 120.400 -0.167 0.000 2.440 78 D HA 0.428 5.068 4.640 -0.000 0.000 0.258 78 D C -0.253 175.962 176.300 -0.141 0.000 1.092 78 D CA 0.098 54.102 54.000 0.006 0.000 1.016 78 D CB 1.086 41.992 40.800 0.176 0.000 1.141 78 D HN 0.099 nan 8.370 nan 0.000 0.552 79 Y N -0.849 119.521 120.300 0.116 0.000 2.605 79 Y HA 0.473 5.023 4.550 -0.000 0.000 0.343 79 Y C 0.163 176.024 175.900 -0.065 0.000 1.036 79 Y CA -1.018 57.053 58.100 -0.048 0.000 1.065 79 Y CB 1.800 40.165 38.460 -0.158 0.000 1.288 79 Y HN 0.233 nan 8.280 nan 0.000 0.481 80 S N 0.014 115.629 115.700 -0.142 0.000 2.541 80 S HA 0.793 5.263 4.470 -0.000 0.000 0.280 80 S C -1.988 172.316 174.600 -0.494 0.000 1.112 80 S CA -0.806 57.297 58.200 -0.162 0.000 0.925 80 S CB 1.243 64.489 63.200 0.077 0.000 1.067 80 S HN 0.498 nan 8.310 nan 0.000 0.479 81 Y N 0.433 120.482 120.300 -0.419 0.000 2.391 81 Y HA 0.663 5.213 4.550 -0.000 0.000 0.341 81 Y C -1.126 174.569 175.900 -0.341 0.000 0.965 81 Y CA -0.598 57.327 58.100 -0.292 0.000 1.067 81 Y CB 1.541 39.596 38.460 -0.674 0.000 1.199 81 Y HN 0.790 nan 8.280 nan 0.000 0.450 82 W N 3.457 124.901 121.300 0.241 0.000 2.819 82 W HA 0.596 5.256 4.660 -0.000 0.000 0.337 82 W C -1.222 175.440 176.519 0.238 0.000 1.077 82 W CA -0.939 56.548 57.345 0.237 0.000 1.226 82 W CB 0.979 30.610 29.460 0.285 0.000 1.419 82 W HN 0.197 nan 8.180 nan 0.000 0.502 83 L N 2.947 124.405 121.223 0.392 0.000 2.485 83 L HA 0.204 4.544 4.340 -0.000 0.000 0.275 83 L C 0.825 177.871 176.870 0.294 0.000 1.207 83 L CA 0.592 55.599 54.840 0.278 0.000 0.855 83 L CB 0.065 42.206 42.059 0.137 0.000 1.114 83 L HN 0.538 nan 8.230 nan 0.000 0.485 84 S N 1.011 116.857 115.700 0.243 0.000 2.766 84 S HA 0.875 5.345 4.470 -0.000 0.000 0.307 84 S C -0.003 174.697 174.600 0.166 0.000 1.121 84 S CA -0.153 58.185 58.200 0.229 0.000 0.980 84 S CB 1.623 64.998 63.200 0.291 0.000 1.159 84 S HN 0.739 nan 8.310 nan 0.000 0.546 85 T N -2.627 112.012 114.554 0.143 0.000 2.889 85 T HA 0.591 4.941 4.350 -0.000 0.000 0.278 85 T C -2.381 172.334 174.700 0.024 0.000 0.995 85 T CA -1.820 60.309 62.100 0.049 0.000 0.966 85 T CB 0.278 69.133 68.868 -0.022 0.000 1.237 85 T HN 0.365 nan 8.240 nan 0.000 0.591 86 P HA 0.189 nan 4.420 nan 0.000 0.245 86 P C 0.039 177.274 177.300 -0.108 0.000 1.212 86 P CA 0.120 63.183 63.100 -0.063 0.000 0.774 86 P CB -0.077 31.584 31.700 -0.065 0.000 0.999 87 E N 1.726 121.817 120.200 -0.181 0.000 2.652 87 E HA -0.020 4.330 4.350 -0.000 0.000 0.255 87 E C -2.080 174.396 176.600 -0.206 0.000 0.952 87 E CA -1.257 54.924 56.400 -0.365 0.000 0.947 87 E CB -0.454 28.704 29.700 -0.903 0.000 0.912 87 E HN 0.148 nan 8.360 nan 0.000 0.489 88 P HA 0.117 nan 4.420 nan 0.000 0.278 88 P C -0.418 176.975 177.300 0.154 0.000 1.238 88 P CA -0.088 62.998 63.100 -0.023 0.000 0.794 88 P CB 0.678 32.350 31.700 -0.047 0.000 0.955 89 M N 3.414 123.096 119.600 0.137 0.000 2.240 89 M HA 0.209 4.689 4.480 -0.000 0.000 0.333 89 M C -1.861 174.505 176.300 0.109 0.000 1.110 89 M CA -1.195 54.211 55.300 0.177 0.000 1.173 89 M CB -0.234 32.385 32.600 0.031 0.000 1.458 89 M HN 0.234 nan 8.290 nan 0.000 0.458 90 P HA 0.064 nan 4.420 nan 0.000 0.272 90 P C 0.385 177.697 177.300 0.021 0.000 1.230 90 P CA -0.230 62.906 63.100 0.059 0.000 0.788 90 P CB 0.497 32.226 31.700 0.049 0.000 0.949 91 M N 1.637 121.244 119.600 0.012 0.000 2.279 91 M HA -0.167 4.313 4.480 -0.000 0.000 0.264 91 M C 1.507 177.805 176.300 -0.002 0.000 1.062 91 M CA 2.159 57.459 55.300 0.000 0.000 1.099 91 M CB -0.294 32.305 32.600 -0.001 0.000 1.394 91 M HN 0.436 nan 8.290 nan 0.000 0.426 92 S N 0.206 115.907 115.700 0.000 0.000 2.402 92 S HA -0.125 4.345 4.470 -0.000 0.000 0.229 92 S C 1.391 175.986 174.600 -0.009 0.000 1.021 92 S CA 1.205 59.403 58.200 -0.002 0.000 0.974 92 S CB -0.454 62.745 63.200 -0.001 0.000 0.800 92 S HN 0.747 nan 8.310 nan 0.000 0.484 93 M N -0.696 118.894 119.600 -0.017 0.000 2.908 93 M HA -0.195 4.285 4.480 -0.000 0.000 0.191 93 M C 0.377 176.649 176.300 -0.047 0.000 0.619 93 M CA 0.535 55.814 55.300 -0.036 0.000 0.709 93 M CB -2.193 30.389 32.600 -0.030 0.000 2.554 93 M HN 0.598 nan 8.290 nan 0.000 0.356 94 A N 0.381 123.182 122.820 -0.031 0.000 2.322 94 A HA 0.656 4.976 4.320 -0.000 0.000 0.269 94 A C -2.018 175.537 177.584 -0.050 0.000 1.094 94 A CA -1.059 50.965 52.037 -0.023 0.000 0.807 94 A CB 0.029 19.025 19.000 -0.007 0.000 1.047 94 A HN 0.103 nan 8.150 nan 0.000 0.487 95 P HA 0.055 nan 4.420 nan 0.000 0.264 95 P C -0.787 176.464 177.300 -0.081 0.000 1.173 95 P CA 0.737 63.810 63.100 -0.044 0.000 0.761 95 P CB 0.179 31.907 31.700 0.046 0.000 0.794 96 I N 1.813 122.290 120.570 -0.154 0.000 2.385 96 I HA 0.428 4.598 4.170 -0.000 0.000 0.294 96 I C 0.857 176.904 176.117 -0.116 0.000 0.988 96 I CA -0.153 61.042 61.300 -0.175 0.000 1.265 96 I CB 1.551 39.317 38.000 -0.390 0.000 1.388 96 I HN 0.358 nan 8.210 nan 0.000 0.480 97 T N 1.370 115.885 114.554 -0.065 0.000 2.883 97 T HA 0.771 5.121 4.350 -0.000 0.000 0.296 97 T C 0.327 175.015 174.700 -0.021 0.000 1.117 97 T CA -0.111 61.967 62.100 -0.038 0.000 1.006 97 T CB 1.573 70.428 68.868 -0.022 0.000 1.191 97 T HN 1.111 nan 8.240 nan 0.000 0.508 98 G N 1.596 110.391 108.800 -0.010 0.000 2.614 98 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.303 98 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.303 98 G C 0.694 175.591 174.900 -0.004 0.000 1.270 98 G CA 1.045 46.145 45.100 -0.001 0.000 0.988 98 G HN 1.155 nan 8.290 nan 0.000 0.551 99 E N 0.847 121.045 120.200 -0.003 0.000 2.265 99 E HA -0.049 4.301 4.350 -0.000 0.000 0.196 99 E C 2.289 178.887 176.600 -0.004 0.000 0.996 99 E CA 1.567 57.962 56.400 -0.009 0.000 0.832 99 E CB -0.276 29.423 29.700 -0.002 0.000 0.756 99 E HN 0.447 nan 8.360 nan 0.000 0.491 100 N N -0.028 118.680 118.700 0.014 0.000 2.520 100 N HA -0.101 4.639 4.740 -0.000 0.000 0.185 100 N C 1.468 177.046 175.510 0.113 0.000 1.068 100 N CA 0.765 53.851 53.050 0.059 0.000 0.911 100 N CB 0.022 38.542 38.487 0.054 0.000 0.961 100 N HN 0.366 nan 8.380 nan 0.000 0.446 101 I N 0.729 121.308 120.570 0.015 0.000 2.406 101 I HA -0.176 3.994 4.170 -0.000 0.000 0.249 101 I C 2.551 178.644 176.117 -0.040 0.000 1.122 101 I CA 0.414 61.693 61.300 -0.035 0.000 1.431 101 I CB -0.138 37.770 38.000 -0.154 0.000 1.087 101 I HN -0.001 nan 8.210 nan 0.000 0.424 102 R N 1.986 122.402 120.500 -0.139 0.000 2.159 102 R HA -0.215 4.125 4.340 -0.000 0.000 0.249 102 R C -0.699 175.548 176.300 -0.087 0.000 1.136 102 R CA 2.348 58.343 56.100 -0.175 0.000 0.951 102 R CB -1.649 28.592 30.300 -0.098 0.000 0.876 102 R HN 0.193 nan 8.270 nan 0.000 0.440 103 P HA -0.106 nan 4.420 nan 0.000 0.223 103 P C 0.292 177.441 177.300 -0.253 0.000 1.144 103 P CA 1.214 64.215 63.100 -0.167 0.000 0.783 103 P CB -0.015 31.533 31.700 -0.253 0.000 0.771 104 F N -1.671 118.221 119.950 -0.095 0.000 2.754 104 F HA 0.102 4.629 4.527 -0.000 0.000 0.297 104 F C 1.124 176.890 175.800 -0.057 0.000 1.122 104 F CA -0.025 57.944 58.000 -0.051 0.000 1.400 104 F CB -0.088 38.882 39.000 -0.050 0.000 1.117 104 F HN -0.213 nan 8.300 nan 0.000 0.587 105 I N 0.223 120.805 120.570 0.020 0.000 2.342 105 I HA 0.116 4.286 4.170 -0.000 0.000 0.291 105 I C 0.751 176.933 176.117 0.109 0.000 1.010 105 I CA -0.653 60.654 61.300 0.012 0.000 1.308 105 I CB 0.731 38.565 38.000 -0.275 0.000 1.400 105 I HN -0.142 nan 8.210 nan 0.000 0.488 106 S N 7.140 122.953 115.700 0.188 0.000 2.585 106 S HA 0.338 4.808 4.470 -0.000 0.000 0.273 106 S C 0.215 174.929 174.600 0.189 0.000 1.339 106 S CA -0.410 57.894 58.200 0.172 0.000 1.028 106 S CB 0.636 63.957 63.200 0.203 0.000 0.906 106 S HN 0.463 nan 8.310 nan 0.000 0.528 107 R N 1.045 121.602 120.500 0.095 0.000 2.720 107 R HA 0.655 4.995 4.340 -0.000 0.000 0.272 107 R C -0.239 176.115 176.300 0.091 0.000 0.991 107 R CA -0.528 55.585 56.100 0.021 0.000 1.010 107 R CB 0.803 31.036 30.300 -0.112 0.000 1.141 107 R HN 0.911 nan 8.270 nan 0.000 0.494 108 c N -1.792 116.853 118.600 0.074 0.000 3.213 108 c HA 0.988 5.558 4.570 -0.000 0.000 0.319 108 c C -0.614 173.512 174.090 0.059 0.000 1.386 108 c CA -1.217 55.114 56.329 0.004 0.000 1.494 108 c CB 1.487 43.974 42.510 -0.038 0.000 1.905 108 c HN 0.820 nan 8.230 nan 0.000 0.456 109 A N 0.210 122.993 122.820 -0.061 0.000 2.427 109 A HA 0.742 5.062 4.320 -0.000 0.000 0.298 109 A C -1.301 176.138 177.584 -0.242 0.000 1.036 109 A CA -0.353 51.626 52.037 -0.097 0.000 0.701 109 A CB 1.223 20.224 19.000 0.002 0.000 1.250 109 A HN 1.351 nan 8.150 nan 0.000 0.412 110 V N 1.647 121.299 119.914 -0.437 0.000 2.350 110 V HA 0.406 4.526 4.120 -0.000 0.000 0.276 110 V C -0.221 175.687 176.094 -0.311 0.000 1.028 110 V CA -0.409 61.634 62.300 -0.427 0.000 0.860 110 V CB 0.536 31.871 31.823 -0.814 0.000 0.990 110 V HN 0.986 nan 8.190 nan 0.000 0.453 111 c N 3.713 122.231 118.600 -0.138 0.000 2.493 111 c HA 0.592 5.162 4.570 -0.000 0.000 0.326 111 c C 0.230 174.316 174.090 -0.008 0.000 1.200 111 c CA -0.995 55.293 56.329 -0.068 0.000 1.739 111 c CB 1.256 43.759 42.510 -0.011 0.000 2.300 111 c HN 0.927 nan 8.230 nan 0.000 0.500 112 E N 1.191 121.392 120.200 0.003 0.000 2.227 112 E HA 0.605 4.955 4.350 -0.000 0.000 0.282 112 E C -0.463 176.174 176.600 0.063 0.000 1.015 112 E CA -0.125 56.296 56.400 0.036 0.000 0.823 112 E CB 0.933 30.641 29.700 0.014 0.000 1.081 112 E HN 0.874 nan 8.360 nan 0.000 0.396 113 A N 4.894 127.785 122.820 0.119 0.000 2.356 113 A HA 0.526 4.846 4.320 -0.000 0.000 0.323 113 A C -2.057 175.652 177.584 0.208 0.000 1.119 113 A CA -1.387 50.734 52.037 0.140 0.000 0.790 113 A CB 1.251 20.335 19.000 0.140 0.000 1.273 113 A HN 0.689 nan 8.150 nan 0.000 0.452 114 P HA 0.151 nan 4.420 nan 0.000 0.227 114 P C 0.398 177.910 177.300 0.353 0.000 1.161 114 P CA 1.468 64.679 63.100 0.185 0.000 0.788 114 P CB 0.420 32.168 31.700 0.081 0.000 0.822 115 A N -1.086 121.880 122.820 0.244 0.000 2.564 115 A HA 0.678 4.998 4.320 -0.000 0.000 0.288 115 A C -0.478 176.846 177.584 -0.433 0.000 1.164 115 A CA -0.773 51.236 52.037 -0.047 0.000 0.712 115 A CB 0.593 19.471 19.000 -0.203 0.000 1.303 115 A HN -0.043 nan 8.150 nan 0.000 0.418 116 M N 0.443 119.572 119.600 -0.785 0.000 2.232 116 M HA 0.446 4.926 4.480 -0.000 0.000 0.321 116 M C -0.625 175.555 176.300 -0.200 0.000 1.101 116 M CA 0.595 55.535 55.300 -0.600 0.000 1.181 116 M CB 0.788 33.097 32.600 -0.485 0.000 1.432 116 M HN 0.447 nan 8.290 nan 0.000 0.457 117 V N 4.084 123.968 119.914 -0.049 0.000 2.864 117 V HA 0.745 4.865 4.120 -0.000 0.000 0.314 117 V C -0.413 175.736 176.094 0.091 0.000 1.073 117 V CA -0.811 61.528 62.300 0.066 0.000 0.956 117 V CB 1.901 33.713 31.823 -0.019 0.000 1.023 117 V HN 1.007 nan 8.190 nan 0.000 0.435 118 M N 2.164 121.798 119.600 0.057 0.000 2.721 118 M HA 0.996 5.476 4.480 -0.000 0.000 0.271 118 M C -1.177 175.026 176.300 -0.162 0.000 1.259 118 M CA -0.638 54.622 55.300 -0.068 0.000 0.835 118 M CB 2.255 34.749 32.600 -0.177 0.000 1.689 118 M HN 0.681 nan 8.290 nan 0.000 0.470 119 A N 1.108 123.829 122.820 -0.165 0.000 2.374 119 A HA 0.919 5.239 4.320 -0.000 0.000 0.317 119 A C -0.767 176.648 177.584 -0.282 0.000 1.094 119 A CA -0.652 51.245 52.037 -0.233 0.000 0.765 119 A CB 1.609 20.521 19.000 -0.147 0.000 1.268 119 A HN 1.565 nan 8.150 nan 0.000 0.438 120 V N -0.212 119.467 119.914 -0.392 0.000 2.823 120 V HA 0.728 4.848 4.120 -0.000 0.000 0.312 120 V C -0.793 175.017 176.094 -0.475 0.000 1.072 120 V CA -0.727 61.381 62.300 -0.321 0.000 0.937 120 V CB 1.721 33.401 31.823 -0.239 0.000 1.013 120 V HN 0.899 nan 8.190 nan 0.000 0.430 121 H N 2.420 121.468 119.070 -0.036 0.000 2.637 121 H HA 0.466 5.022 4.556 -0.000 0.000 0.363 121 H C 0.547 175.867 175.328 -0.014 0.000 1.131 121 H CA 0.106 56.153 56.048 -0.003 0.000 1.183 121 H CB 2.490 32.269 29.762 0.028 0.000 1.637 121 H HN 0.881 nan 8.280 nan 0.000 0.531 122 S N 1.340 117.094 115.700 0.090 0.000 2.470 122 S HA -0.072 4.398 4.470 -0.000 0.000 0.222 122 S C 0.626 175.254 174.600 0.047 0.000 1.024 122 S CA 0.123 58.347 58.200 0.039 0.000 0.931 122 S CB 0.246 63.450 63.200 0.006 0.000 0.791 122 S HN 0.744 nan 8.310 nan 0.000 0.513 123 Q N 1.082 120.928 119.800 0.077 0.000 2.503 123 Q HA -0.150 4.190 4.340 -0.000 0.000 0.267 123 Q C -0.010 176.004 176.000 0.023 0.000 1.030 123 Q CA 0.975 56.812 55.803 0.056 0.000 1.041 123 Q CB -2.583 26.175 28.738 0.033 0.000 1.406 123 Q HN 0.918 nan 8.270 nan 0.000 0.524 124 T N -3.730 110.834 114.554 0.016 0.000 2.754 124 T HA 0.653 5.003 4.350 -0.000 0.000 0.296 124 T C 0.731 175.421 174.700 -0.016 0.000 1.205 124 T CA -0.458 61.634 62.100 -0.013 0.000 1.009 124 T CB 0.846 69.703 68.868 -0.019 0.000 1.368 124 T HN 0.327 nan 8.240 nan 0.000 0.509 125 I N -1.505 119.045 120.570 -0.033 0.000 3.564 125 I HA 0.215 4.385 4.170 -0.000 0.000 0.294 125 I C 0.498 176.591 176.117 -0.041 0.000 1.289 125 I CA -0.450 60.827 61.300 -0.037 0.000 1.325 125 I CB -0.545 37.432 38.000 -0.038 0.000 1.039 125 I HN 0.479 nan 8.210 nan 0.000 0.474 126 Q N 1.940 121.720 119.800 -0.034 0.000 2.340 126 Q HA 0.387 4.727 4.340 -0.000 0.000 0.249 126 Q C -0.403 175.572 176.000 -0.042 0.000 0.957 126 Q CA -0.600 55.183 55.803 -0.033 0.000 0.882 126 Q CB 1.785 30.507 28.738 -0.025 0.000 1.235 126 Q HN 0.252 nan 8.270 nan 0.000 0.439 127 I N 4.396 124.939 120.570 -0.045 0.000 2.396 127 I HA 0.150 4.320 4.170 -0.000 0.000 0.289 127 I C -1.877 174.211 176.117 -0.049 0.000 1.056 127 I CA -2.448 58.820 61.300 -0.054 0.000 1.365 127 I CB 0.125 38.097 38.000 -0.047 0.000 1.407 127 I HN 0.422 nan 8.210 nan 0.000 0.509 128 P HA 0.120 nan 4.420 nan 0.000 0.271 128 P C -0.528 176.728 177.300 -0.074 0.000 1.226 128 P CA -0.311 62.750 63.100 -0.066 0.000 0.765 128 P CB 0.762 32.412 31.700 -0.083 0.000 0.835 129 Q N 1.337 121.100 119.800 -0.062 0.000 2.373 129 Q HA 0.172 4.512 4.340 -0.000 0.000 0.255 129 Q C 0.093 176.044 176.000 -0.081 0.000 0.980 129 Q CA -0.220 55.550 55.803 -0.055 0.000 0.882 129 Q CB 0.623 29.338 28.738 -0.037 0.000 1.249 129 Q HN 0.533 nan 8.270 nan 0.000 0.438 130 c N 2.994 121.557 118.600 -0.062 0.000 2.656 130 c HA 0.250 4.820 4.570 -0.000 0.000 0.391 130 c C -1.736 172.299 174.090 -0.092 0.000 1.300 130 c CA -1.025 55.255 56.329 -0.082 0.000 2.302 130 c CB -0.560 41.964 42.510 0.024 0.000 2.655 130 c HN 0.665 nan 8.230 nan 0.000 0.656 131 P HA 0.138 nan 4.420 nan 0.000 0.272 131 P C -0.430 176.915 177.300 0.075 0.000 1.230 131 P CA 0.096 63.079 63.100 -0.195 0.000 0.788 131 P CB 0.201 31.561 31.700 -0.567 0.000 0.949 132 T N 1.754 116.362 114.554 0.090 0.000 2.829 132 T HA 0.344 4.694 4.350 -0.000 0.000 0.293 132 T C 1.261 176.109 174.700 0.248 0.000 0.970 132 T CA 1.348 63.527 62.100 0.132 0.000 1.168 132 T CB -0.558 68.355 68.868 0.076 0.000 0.911 132 T HN 0.817 nan 8.240 nan 0.000 0.535 133 G N 2.526 111.447 108.800 0.203 0.000 2.163 133 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.213 133 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.213 133 G C -0.404 174.516 174.900 0.033 0.000 0.991 133 G CA -0.820 44.350 45.100 0.117 0.000 0.653 133 G HN 0.627 nan 8.290 nan 0.000 0.518 134 W N 1.137 122.415 121.300 -0.038 0.000 2.656 134 W HA 0.769 5.429 4.660 -0.000 0.000 0.327 134 W C 0.295 176.786 176.519 -0.047 0.000 1.041 134 W CA -0.696 56.619 57.345 -0.050 0.000 1.229 134 W CB 1.781 31.201 29.460 -0.067 0.000 1.397 134 W HN 0.123 nan 8.180 nan 0.000 0.479 135 S N 1.056 116.826 115.700 0.116 0.000 2.654 135 S HA 0.490 4.960 4.470 -0.000 0.000 0.283 135 S C -0.173 174.465 174.600 0.065 0.000 1.180 135 S CA -0.661 57.579 58.200 0.066 0.000 1.021 135 S CB 1.578 64.791 63.200 0.021 0.000 1.018 135 S HN 0.361 nan 8.310 nan 0.000 0.532 136 S N 0.875 116.598 115.700 0.039 0.000 2.537 136 S HA 0.449 4.919 4.470 -0.000 0.000 0.275 136 S C 0.679 175.292 174.600 0.021 0.000 1.272 136 S CA -0.720 57.488 58.200 0.013 0.000 1.050 136 S CB 0.014 63.225 63.200 0.018 0.000 0.961 136 S HN 0.629 nan 8.310 nan 0.000 0.496 137 L N 2.635 123.842 121.223 -0.026 0.000 2.467 137 L HA 0.442 4.782 4.340 -0.000 0.000 0.213 137 L C -0.066 176.966 176.870 0.269 0.000 1.053 137 L CA -0.141 54.737 54.840 0.063 0.000 0.847 137 L CB 0.167 42.182 42.059 -0.073 0.000 1.075 137 L HN 0.859 nan 8.230 nan 0.000 0.479 138 W N 0.529 121.856 121.300 0.046 0.000 3.079 138 W HA 0.497 5.157 4.660 -0.000 0.000 0.329 138 W C -1.943 174.596 176.519 0.033 0.000 1.181 138 W CA -1.862 55.510 57.345 0.045 0.000 1.160 138 W CB -0.203 29.295 29.460 0.063 0.000 1.423 138 W HN -0.038 nan 8.180 nan 0.000 0.566 139 I N 0.997 121.801 120.570 0.390 0.000 2.797 139 I HA 1.106 5.276 4.170 -0.000 0.000 0.307 139 I C 0.202 176.522 176.117 0.338 0.000 1.033 139 I CA -0.686 60.749 61.300 0.225 0.000 1.071 139 I CB 1.953 39.999 38.000 0.078 0.000 1.255 139 I HN 1.048 nan 8.210 nan 0.000 0.445 140 G N 2.271 111.183 108.800 0.188 0.000 2.677 140 G HA2 0.516 4.476 3.960 -0.000 0.000 0.283 140 G HA3 0.516 4.476 3.960 -0.000 0.000 0.283 140 G C -2.228 172.653 174.900 -0.031 0.000 1.221 140 G CA -0.627 44.609 45.100 0.227 0.000 0.851 140 G HN 0.565 nan 8.290 nan 0.000 0.504 141 Y N 0.405 120.939 120.300 0.389 0.000 2.429 141 Y HA 0.573 5.123 4.550 -0.000 0.000 0.342 141 Y C 0.551 176.859 175.900 0.681 0.000 1.004 141 Y CA -0.778 57.592 58.100 0.451 0.000 1.075 141 Y CB 2.422 41.111 38.460 0.381 0.000 1.214 141 Y HN 0.288 nan 8.280 nan 0.000 0.455 142 S N 3.801 119.958 115.700 0.761 0.000 2.465 142 S HA 0.080 4.550 4.470 -0.000 0.000 0.307 142 S C -0.802 174.274 174.600 0.793 0.000 1.187 142 S CA -0.115 58.508 58.200 0.705 0.000 1.141 142 S CB -0.775 62.709 63.200 0.474 0.000 1.108 142 S HN 0.402 nan 8.310 nan 0.000 0.525 143 F N 4.839 124.996 119.950 0.345 0.000 2.385 143 F HA 0.419 4.946 4.527 -0.000 0.000 0.360 143 F C 0.583 176.317 175.800 -0.111 0.000 1.122 143 F CA -1.000 56.900 58.000 -0.166 0.000 1.090 143 F CB 0.571 39.389 39.000 -0.304 0.000 1.150 143 F HN 0.300 nan 8.300 nan 0.000 0.472 144 V N 5.989 125.682 119.914 -0.368 0.000 2.627 144 V HA 0.137 4.257 4.120 -0.000 0.000 0.239 144 V C 0.596 176.347 176.094 -0.572 0.000 1.077 144 V CA 1.382 63.459 62.300 -0.371 0.000 1.103 144 V CB -0.313 31.404 31.823 -0.177 0.000 0.802 144 V HN 0.789 nan 8.190 nan 0.000 0.482 145 M N -0.293 118.944 119.600 -0.605 0.000 3.419 145 M HA 0.588 5.068 4.480 -0.000 0.000 0.287 145 M C -1.609 174.508 176.300 -0.306 0.000 1.333 145 M CA -0.773 54.148 55.300 -0.632 0.000 0.843 145 M CB 2.357 34.598 32.600 -0.598 0.000 1.686 145 M HN 0.311 nan 8.290 nan 0.000 0.491 146 H N -1.358 117.601 119.070 -0.184 0.000 3.003 146 H HA 0.741 5.297 4.556 -0.000 0.000 0.327 146 H C -2.022 173.310 175.328 0.007 0.000 1.353 146 H CA -0.278 55.854 56.048 0.140 0.000 1.142 146 H CB 1.646 31.442 29.762 0.057 0.000 1.864 146 H HN 1.021 nan 8.280 nan 0.000 0.529 147 T N -1.697 113.085 114.554 0.379 0.000 2.883 147 T HA 0.631 4.981 4.350 -0.000 0.000 0.301 147 T C -0.339 174.583 174.700 0.370 0.000 1.158 147 T CA -0.236 61.998 62.100 0.223 0.000 1.007 147 T CB 2.720 71.736 68.868 0.248 0.000 1.186 147 T HN 0.703 nan 8.240 nan 0.000 0.499 148 S N -0.139 115.704 115.700 0.238 0.000 4.020 148 S HA 0.736 5.206 4.470 -0.000 0.000 0.201 148 S C -0.095 174.598 174.600 0.156 0.000 1.194 148 S CA 0.086 58.455 58.200 0.281 0.000 1.383 148 S CB -0.191 63.255 63.200 0.409 0.000 1.745 148 S HN 1.466 nan 8.310 nan 0.000 0.739 149 A N 0.596 123.485 122.820 0.115 0.000 2.567 149 A HA 0.448 4.768 4.320 -0.000 0.000 0.240 149 A C 1.363 178.919 177.584 -0.047 0.000 1.053 149 A CA 0.888 52.903 52.037 -0.038 0.000 0.755 149 A CB -1.460 17.312 19.000 -0.379 0.000 0.978 149 A HN 2.053 nan 8.150 nan 0.000 0.507 150 G N 1.249 110.052 108.800 0.004 0.000 2.203 150 G HA2 0.078 4.038 3.960 -0.000 0.000 0.263 150 G HA3 0.078 4.038 3.960 -0.000 0.000 0.263 150 G C 1.141 176.060 174.900 0.031 0.000 1.012 150 G CA 1.222 46.334 45.100 0.020 0.000 0.749 150 G HN 2.711 nan 8.290 nan 0.000 0.512 151 A N -2.272 120.583 122.820 0.059 0.000 2.816 151 A HA -0.181 4.139 4.320 -0.000 0.000 0.270 151 A C 0.830 178.426 177.584 0.020 0.000 1.413 151 A CA 2.379 54.464 52.037 0.079 0.000 0.866 151 A CB -1.177 17.872 19.000 0.081 0.000 1.032 151 A HN 0.947 nan 8.150 nan 0.000 0.642 152 E N -0.733 119.467 120.200 -0.001 0.000 2.314 152 E HA 0.666 5.016 4.350 -0.000 0.000 0.262 152 E C 0.759 177.285 176.600 -0.123 0.000 1.093 152 E CA 0.799 57.172 56.400 -0.045 0.000 0.908 152 E CB 1.425 31.126 29.700 0.002 0.000 1.091 152 E HN 1.277 nan 8.360 nan 0.000 0.425 153 G N -0.372 108.246 108.800 -0.302 0.000 2.341 153 G HA2 0.427 4.387 3.960 -0.000 0.000 0.299 153 G HA3 0.427 4.387 3.960 -0.000 0.000 0.299 153 G C -1.073 173.312 174.900 -0.859 0.000 1.274 153 G CA 0.120 44.764 45.100 -0.761 0.000 0.853 153 G HN 0.664 nan 8.290 nan 0.000 0.493 154 S N -2.227 112.742 115.700 -1.217 0.000 2.757 154 S HA 0.959 5.429 4.470 -0.000 0.000 0.285 154 S C -0.080 173.916 174.600 -1.007 0.000 1.196 154 S CA 0.252 57.938 58.200 -0.858 0.000 0.856 154 S CB 1.453 64.290 63.200 -0.605 0.000 1.212 154 S HN 2.413 nan 8.310 nan 0.000 0.516 155 G N -0.556 107.888 108.800 -0.592 0.000 2.721 155 G HA2 0.626 4.586 3.960 -0.000 0.000 0.296 155 G HA3 0.626 4.586 3.960 -0.000 0.000 0.296 155 G C -2.105 172.605 174.900 -0.317 0.000 1.383 155 G CA -0.714 44.072 45.100 -0.522 0.000 0.788 155 G HN 0.596 nan 8.290 nan 0.000 0.500 156 Q N -0.608 119.013 119.800 -0.299 0.000 2.301 156 Q HA 0.676 5.016 4.340 -0.000 0.000 0.267 156 Q C -0.235 175.697 176.000 -0.113 0.000 1.035 156 Q CA -0.905 54.805 55.803 -0.155 0.000 0.856 156 Q CB 2.109 30.783 28.738 -0.107 0.000 1.337 156 Q HN 0.817 nan 8.270 nan 0.000 0.450 157 A N 2.192 124.985 122.820 -0.044 0.000 2.362 157 A HA 0.299 4.619 4.320 -0.000 0.000 0.276 157 A C 0.884 178.477 177.584 0.015 0.000 1.153 157 A CA -0.318 51.703 52.037 -0.027 0.000 0.813 157 A CB -0.056 18.941 19.000 -0.004 0.000 1.081 157 A HN 0.818 nan 8.150 nan 0.000 0.507 158 L N 2.079 123.299 121.223 -0.005 0.000 2.456 158 L HA -0.149 4.191 4.340 -0.000 0.000 0.224 158 L C 2.383 179.363 176.870 0.184 0.000 1.148 158 L CA 1.209 56.082 54.840 0.056 0.000 0.825 158 L CB -0.202 41.801 42.059 -0.094 0.000 0.937 158 L HN 0.839 nan 8.230 nan 0.000 0.450 159 A N -1.463 121.404 122.820 0.079 0.000 2.275 159 A HA 0.079 4.399 4.320 -0.000 0.000 0.212 159 A C 1.184 178.787 177.584 0.032 0.000 1.201 159 A CA 0.149 52.210 52.037 0.041 0.000 0.843 159 A CB 0.042 19.042 19.000 0.001 0.000 0.873 159 A HN 0.266 nan 8.150 nan 0.000 0.492 160 S N -0.519 115.224 115.700 0.070 0.000 2.617 160 S HA 0.475 4.945 4.470 -0.000 0.000 0.283 160 S C -2.035 172.632 174.600 0.111 0.000 1.189 160 S CA -1.450 56.796 58.200 0.076 0.000 1.036 160 S CB 1.280 64.532 63.200 0.086 0.000 1.014 160 S HN 0.019 nan 8.310 nan 0.000 0.522 161 P HA 0.057 nan 4.420 nan 0.000 0.222 161 P C 1.349 178.868 177.300 0.366 0.000 1.147 161 P CA 0.901 64.094 63.100 0.155 0.000 0.790 161 P CB -0.174 31.593 31.700 0.112 0.000 0.780 162 G N 0.056 109.042 108.800 0.310 0.000 2.471 162 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 162 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 162 G C 1.395 176.498 174.900 0.339 0.000 1.125 162 G CA 0.918 46.217 45.100 0.332 0.000 0.775 162 G HN 0.416 nan 8.290 nan 0.000 0.548 163 S N -1.900 113.983 115.700 0.304 0.000 2.631 163 S HA 0.152 4.622 4.470 -0.000 0.000 0.217 163 S C 0.646 175.548 174.600 0.502 0.000 0.958 163 S CA -0.162 58.239 58.200 0.334 0.000 0.920 163 S CB -0.239 63.119 63.200 0.264 0.000 0.776 163 S HN 0.167 nan 8.310 nan 0.000 0.517 164 c N 2.590 121.483 118.600 0.487 0.000 2.816 164 c HA 0.546 5.116 4.570 -0.000 0.000 0.255 164 c C -0.160 174.301 174.090 0.618 0.000 1.141 164 c CA -1.133 55.511 56.329 0.526 0.000 1.554 164 c CB -1.481 41.242 42.510 0.354 0.000 1.778 164 c HN 0.625 nan 8.230 nan 0.000 0.429 165 L N 4.538 126.105 121.223 0.572 0.000 2.367 165 L HA 0.254 4.594 4.340 -0.000 0.000 0.275 165 L C 1.404 178.548 176.870 0.456 0.000 1.129 165 L CA 0.248 55.354 54.840 0.443 0.000 0.839 165 L CB 1.045 43.314 42.059 0.350 0.000 1.133 165 L HN 0.651 nan 8.230 nan 0.000 0.453 166 E N 1.557 121.909 120.200 0.252 0.000 2.208 166 E HA -0.061 4.289 4.350 -0.000 0.000 0.193 166 E C -0.234 176.539 176.600 0.289 0.000 0.988 166 E CA 0.710 57.242 56.400 0.220 0.000 0.828 166 E CB 0.277 29.948 29.700 -0.047 0.000 0.763 166 E HN 0.509 nan 8.360 nan 0.000 0.478 167 E N 0.720 121.041 120.200 0.203 0.000 2.155 167 E HA 0.151 4.501 4.350 -0.000 0.000 0.264 167 E C -1.148 175.457 176.600 0.008 0.000 0.886 167 E CA -0.621 55.842 56.400 0.104 0.000 0.752 167 E CB 1.173 30.894 29.700 0.035 0.000 1.133 167 E HN 0.004 nan 8.360 nan 0.000 0.414 168 F N 4.253 123.958 119.950 -0.408 0.000 2.495 168 F HA 0.203 4.730 4.527 -0.000 0.000 0.365 168 F C -0.067 175.519 175.800 -0.357 0.000 1.090 168 F CA 0.024 57.632 58.000 -0.653 0.000 1.235 168 F CB 0.460 38.654 39.000 -1.343 0.000 1.119 168 F HN 0.143 nan 8.300 nan 0.000 0.562 169 R N 4.252 124.095 120.500 -1.095 0.000 2.533 169 R HA 0.155 4.494 4.340 -0.000 0.000 0.288 169 R C 0.667 176.533 176.300 -0.724 0.000 1.039 169 R CA 0.083 55.791 56.100 -0.653 0.000 0.909 169 R CB 1.596 31.750 30.300 -0.243 0.000 1.195 169 R HN 0.824 nan 8.270 nan 0.000 0.438 170 S N 1.214 116.624 115.700 -0.483 0.000 2.382 170 S HA -0.086 4.384 4.470 -0.000 0.000 0.228 170 S C 1.027 175.603 174.600 -0.040 0.000 1.027 170 S CA 0.987 59.079 58.200 -0.180 0.000 0.991 170 S CB 0.160 63.345 63.200 -0.025 0.000 0.823 170 S HN 0.627 nan 8.310 nan 0.000 0.469 171 A N 2.462 125.227 122.820 -0.093 0.000 2.802 171 A HA 0.591 4.911 4.320 -0.000 0.000 0.344 171 A C -1.540 176.031 177.584 -0.022 0.000 1.215 171 A CA -1.490 50.502 52.037 -0.075 0.000 0.821 171 A CB 0.789 19.745 19.000 -0.074 0.000 1.099 171 A HN 0.359 nan 8.150 nan 0.000 0.479 172 P HA 0.038 nan 4.420 nan 0.000 0.237 172 P C -0.080 177.332 177.300 0.186 0.000 1.178 172 P CA 0.769 63.892 63.100 0.038 0.000 0.766 172 P CB -0.287 31.351 31.700 -0.104 0.000 0.876 173 F N -1.418 118.613 119.950 0.135 0.000 2.650 173 F HA 0.717 5.244 4.527 -0.000 0.000 0.320 173 F C -0.992 174.825 175.800 0.029 0.000 1.091 173 F CA -2.127 55.943 58.000 0.118 0.000 0.962 173 F CB 0.894 39.956 39.000 0.103 0.000 1.363 173 F HN -0.320 nan 8.300 nan 0.000 0.482 174 I N 0.976 121.634 120.570 0.147 0.000 2.740 174 I HA 0.407 4.577 4.170 -0.000 0.000 0.303 174 I C -1.174 175.051 176.117 0.181 0.000 1.044 174 I CA -0.685 60.478 61.300 -0.227 0.000 1.064 174 I CB 2.054 39.791 38.000 -0.438 0.000 1.249 174 I HN 0.929 nan 8.210 nan 0.000 0.433 175 E N 6.118 126.360 120.200 0.071 0.000 2.156 175 E HA 0.421 4.771 4.350 -0.000 0.000 0.279 175 E C -1.692 174.765 176.600 -0.238 0.000 0.965 175 E CA -0.584 55.830 56.400 0.023 0.000 0.789 175 E CB 1.248 31.166 29.700 0.363 0.000 1.098 175 E HN 0.652 nan 8.360 nan 0.000 0.397 176 c N 3.188 121.566 118.600 -0.371 0.000 2.667 176 c HA 0.580 5.150 4.570 -0.000 0.000 0.323 176 c C -0.679 173.107 174.090 -0.507 0.000 1.214 176 c CA -0.651 55.436 56.329 -0.402 0.000 1.721 176 c CB 0.861 43.343 42.510 -0.047 0.000 2.275 176 c HN 0.867 nan 8.230 nan 0.000 0.491 177 H N -0.763 118.240 119.070 -0.112 0.000 2.731 177 H HA 0.440 4.996 4.556 -0.000 0.000 0.368 177 H C 1.080 176.267 175.328 -0.234 0.000 1.168 177 H CA -0.216 55.690 56.048 -0.237 0.000 1.181 177 H CB 1.119 30.733 29.762 -0.246 0.000 1.743 177 H HN 0.781 nan 8.280 nan 0.000 0.547 178 G N 0.229 108.929 108.800 -0.167 0.000 2.479 178 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.220 178 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.220 178 G C 1.481 176.246 174.900 -0.226 0.000 1.115 178 G CA 0.419 45.363 45.100 -0.261 0.000 0.757 178 G HN 0.555 nan 8.290 nan 0.000 0.560 179 R N -0.242 120.173 120.500 -0.141 0.000 2.235 179 R HA 0.136 4.476 4.340 -0.000 0.000 0.213 179 R C 1.863 178.116 176.300 -0.079 0.000 1.059 179 R CA 0.865 56.898 56.100 -0.111 0.000 0.997 179 R CB -0.087 30.165 30.300 -0.081 0.000 0.884 179 R HN 0.413 nan 8.270 nan 0.000 0.462 180 G N -0.183 108.577 108.800 -0.067 0.000 2.184 180 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.206 180 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.206 180 G C 0.116 175.001 174.900 -0.024 0.000 0.995 180 G CA 0.200 45.270 45.100 -0.050 0.000 0.651 180 G HN 0.429 nan 8.290 nan 0.000 0.511 181 T N -1.319 113.241 114.554 0.009 0.000 2.907 181 T HA 0.700 5.050 4.350 -0.000 0.000 0.284 181 T C 0.127 174.762 174.700 -0.108 0.000 1.004 181 T CA -0.186 61.928 62.100 0.022 0.000 1.063 181 T CB 2.606 71.574 68.868 0.168 0.000 0.992 181 T HN 0.705 nan 8.240 nan 0.000 0.483 182 c N 2.221 120.733 118.600 -0.147 0.000 2.994 182 c HA 0.960 5.530 4.570 -0.000 0.000 0.304 182 c C -0.200 173.740 174.090 -0.251 0.000 1.273 182 c CA -0.619 55.563 56.329 -0.244 0.000 1.537 182 c CB 1.861 44.240 42.510 -0.219 0.000 2.001 182 c HN 1.151 nan 8.230 nan 0.000 0.471 183 N N -0.951 117.568 118.700 -0.302 0.000 3.951 183 N HA 0.281 5.021 4.740 -0.000 0.000 0.222 183 N C -2.293 172.916 175.510 -0.503 0.000 1.352 183 N CA -0.572 52.220 53.050 -0.430 0.000 0.852 183 N CB 0.459 38.636 38.487 -0.517 0.000 1.444 183 N HN 0.620 nan 8.380 nan 0.000 0.473 184 Y N 1.093 121.124 120.300 -0.449 0.000 2.328 184 Y HA 0.475 5.025 4.550 -0.000 0.000 0.337 184 Y C -0.440 175.196 175.900 -0.441 0.000 1.008 184 Y CA -0.080 57.840 58.100 -0.301 0.000 1.129 184 Y CB 0.854 39.193 38.460 -0.201 0.000 1.185 184 Y HN 0.322 nan 8.280 nan 0.000 0.476 185 Y N 0.213 120.586 120.300 0.121 0.000 2.487 185 Y HA 0.479 5.029 4.550 -0.000 0.000 0.337 185 Y C 1.058 176.971 175.900 0.022 0.000 1.076 185 Y CA -0.822 57.329 58.100 0.084 0.000 1.115 185 Y CB 1.801 40.329 38.460 0.114 0.000 1.235 185 Y HN 0.712 nan 8.280 nan 0.000 0.468 186 A N 1.515 124.426 122.820 0.152 0.000 1.978 186 A HA -0.248 4.072 4.320 -0.000 0.000 0.220 186 A C 1.697 179.227 177.584 -0.091 0.000 1.170 186 A CA 2.099 54.150 52.037 0.023 0.000 0.636 186 A CB -0.695 18.328 19.000 0.038 0.000 0.810 186 A HN 0.851 nan 8.150 nan 0.000 0.448 187 N N 0.364 119.043 118.700 -0.036 0.000 2.461 187 N HA 0.243 4.983 4.740 -0.000 0.000 0.188 187 N C 0.358 175.717 175.510 -0.252 0.000 1.134 187 N CA 0.671 53.623 53.050 -0.164 0.000 0.878 187 N CB -0.568 37.923 38.487 0.007 0.000 0.972 187 N HN 0.368 nan 8.380 nan 0.000 0.456 188 A N 0.376 123.112 122.820 -0.141 0.000 2.409 188 A HA 0.457 4.777 4.320 -0.000 0.000 0.262 188 A C -1.084 176.403 177.584 -0.162 0.000 1.113 188 A CA -0.232 51.802 52.037 -0.004 0.000 0.790 188 A CB -0.019 18.984 19.000 0.004 0.000 1.046 188 A HN 0.354 nan 8.150 nan 0.000 0.496 189 Y N 0.785 121.234 120.300 0.249 0.000 2.477 189 Y HA 0.484 5.034 4.550 -0.000 0.000 0.347 189 Y C 0.500 176.531 175.900 0.219 0.000 0.981 189 Y CA -0.495 57.668 58.100 0.105 0.000 1.033 189 Y CB 2.582 41.011 38.460 -0.051 0.000 1.245 189 Y HN 0.777 nan 8.280 nan 0.000 0.455 190 S N 2.281 118.157 115.700 0.294 0.000 2.473 190 S HA 0.721 5.191 4.470 -0.000 0.000 0.307 190 S C -1.293 173.364 174.600 0.094 0.000 1.094 190 S CA -0.677 57.753 58.200 0.382 0.000 1.070 190 S CB 0.621 64.115 63.200 0.490 0.000 1.019 190 S HN 0.422 nan 8.310 nan 0.000 0.480 191 F N 1.817 121.822 119.950 0.092 0.000 2.469 191 F HA 0.708 5.235 4.527 -0.000 0.000 0.332 191 F C -0.540 175.213 175.800 -0.077 0.000 1.103 191 F CA -0.630 57.416 58.000 0.076 0.000 0.979 191 F CB 1.349 40.328 39.000 -0.036 0.000 1.137 191 F HN 0.619 nan 8.300 nan 0.000 0.463 192 W N 2.963 124.494 121.300 0.385 0.000 2.962 192 W HA 0.644 5.304 4.660 -0.000 0.000 0.341 192 W C -1.201 175.459 176.519 0.235 0.000 1.155 192 W CA -0.986 56.576 57.345 0.362 0.000 1.165 192 W CB 0.818 30.544 29.460 0.443 0.000 1.435 192 W HN 0.169 nan 8.180 nan 0.000 0.546 193 L N 2.895 124.362 121.223 0.407 0.000 2.453 193 L HA 0.383 4.723 4.340 -0.000 0.000 0.272 193 L C 0.763 177.782 176.870 0.248 0.000 1.182 193 L CA -0.306 54.669 54.840 0.226 0.000 0.858 193 L CB 0.055 42.182 42.059 0.113 0.000 1.120 193 L HN 0.612 nan 8.230 nan 0.000 0.474 194 A N 2.321 125.246 122.820 0.174 0.000 2.286 194 A HA 0.536 4.856 4.320 -0.000 0.000 0.286 194 A C 0.220 177.857 177.584 0.087 0.000 1.097 194 A CA -0.450 51.678 52.037 0.152 0.000 0.821 194 A CB 0.646 19.729 19.000 0.139 0.000 1.076 194 A HN 0.722 nan 8.150 nan 0.000 0.490 195 T N 0.172 114.754 114.554 0.045 0.000 2.832 195 T HA 0.568 4.918 4.350 -0.000 0.000 0.296 195 T C -0.158 174.518 174.700 -0.040 0.000 0.968 195 T CA -0.354 61.734 62.100 -0.019 0.000 1.107 195 T CB 0.138 68.950 68.868 -0.092 0.000 0.916 195 T HN 0.324 nan 8.240 nan 0.000 0.517 196 I N 2.283 122.835 120.570 -0.031 0.000 2.465 196 I HA 0.384 4.554 4.170 -0.000 0.000 0.291 196 I C 0.150 176.245 176.117 -0.037 0.000 1.014 196 I CA -1.082 60.197 61.300 -0.036 0.000 1.093 196 I CB 1.733 39.711 38.000 -0.037 0.000 1.267 196 I HN 0.671 nan 8.210 nan 0.000 0.431 197 E N 4.801 124.979 120.200 -0.036 0.000 2.289 197 E HA 0.180 4.530 4.350 -0.000 0.000 0.278 197 E C 1.071 177.665 176.600 -0.009 0.000 1.032 197 E CA -0.225 56.160 56.400 -0.025 0.000 0.854 197 E CB 1.554 31.241 29.700 -0.022 0.000 1.046 197 E HN 0.443 nan 8.360 nan 0.000 0.409 198 R N 2.280 122.780 120.500 0.001 0.000 2.134 198 R HA -0.223 4.117 4.340 -0.000 0.000 0.248 198 R C 1.614 177.939 176.300 0.041 0.000 1.143 198 R CA 2.286 58.398 56.100 0.020 0.000 0.957 198 R CB -0.127 30.187 30.300 0.022 0.000 0.867 198 R HN 0.486 nan 8.270 nan 0.000 0.441 199 S N -0.743 114.976 115.700 0.032 0.000 2.603 199 S HA -0.022 4.448 4.470 -0.000 0.000 0.229 199 S C 1.056 175.684 174.600 0.046 0.000 0.972 199 S CA 0.749 58.976 58.200 0.044 0.000 0.935 199 S CB 0.180 63.397 63.200 0.029 0.000 0.769 199 S HN 0.501 nan 8.310 nan 0.000 0.536 200 E N 0.410 120.625 120.200 0.025 0.000 2.473 200 E HA 0.238 4.588 4.350 -0.000 0.000 0.204 200 E C 1.598 178.186 176.600 -0.021 0.000 0.994 200 E CA -0.075 56.332 56.400 0.011 0.000 0.945 200 E CB -0.129 29.567 29.700 -0.006 0.000 0.990 200 E HN 0.515 nan 8.360 nan 0.000 0.493 201 M N 0.227 119.801 119.600 -0.043 0.000 2.113 201 M HA -0.193 4.287 4.480 -0.000 0.000 0.255 201 M C 0.712 176.763 176.300 -0.414 0.000 1.073 201 M CA 1.842 57.007 55.300 -0.225 0.000 1.091 201 M CB -0.355 32.120 32.600 -0.208 0.000 1.309 201 M HN 0.058 nan 8.290 nan 0.000 0.407 202 F N 0.731 120.681 119.950 0.001 0.000 2.975 202 F HA 0.356 4.883 4.527 -0.000 0.000 0.311 202 F C 0.098 175.899 175.800 0.002 0.000 1.239 202 F CA -0.214 57.786 58.000 0.001 0.000 1.282 202 F CB 0.000 39.000 39.000 -0.001 0.000 1.071 202 F HN -0.102 nan 8.300 nan 0.000 0.516 203 K N 0.396 120.841 120.400 0.074 0.000 2.435 203 K HA 0.279 4.599 4.320 -0.000 0.000 0.251 203 K C -0.418 176.195 176.600 0.022 0.000 0.954 203 K CA -1.273 55.048 56.287 0.057 0.000 0.820 203 K CB 2.603 35.132 32.500 0.047 0.000 1.292 203 K HN -0.044 nan 8.250 nan 0.000 0.436 204 K N 2.939 123.354 120.400 0.025 0.000 2.491 204 K HA 0.043 4.363 4.320 -0.000 0.000 0.279 204 K C -2.242 174.365 176.600 0.011 0.000 1.026 204 K CA -0.800 55.496 56.287 0.015 0.000 1.070 204 K CB 0.121 32.632 32.500 0.018 0.000 0.887 204 K HN 0.183 nan 8.250 nan 0.000 0.481 205 P HA -0.001 nan 4.420 nan 0.000 0.266 205 P C -1.065 176.248 177.300 0.022 0.000 1.195 205 P CA 0.034 63.140 63.100 0.010 0.000 0.768 205 P CB 0.644 32.349 31.700 0.008 0.000 0.838 206 T N 4.678 119.251 114.554 0.033 0.000 2.747 206 T HA 0.294 4.644 4.350 -0.000 0.000 0.301 206 T C -1.987 172.739 174.700 0.043 0.000 0.952 206 T CA -1.027 61.096 62.100 0.038 0.000 0.983 206 T CB -0.319 68.577 68.868 0.046 0.000 0.930 206 T HN 0.299 nan 8.240 nan 0.000 0.494 207 P HA 0.246 nan 4.420 nan 0.000 0.265 207 P C -0.595 176.709 177.300 0.006 0.000 1.187 207 P CA -0.061 63.050 63.100 0.017 0.000 0.766 207 P CB 0.494 32.200 31.700 0.010 0.000 0.820 208 S N 0.735 116.423 115.700 -0.021 0.000 2.546 208 S HA 0.525 4.995 4.470 -0.000 0.000 0.272 208 S C -1.173 173.365 174.600 -0.103 0.000 1.140 208 S CA -0.546 57.606 58.200 -0.079 0.000 0.920 208 S CB 0.947 64.047 63.200 -0.168 0.000 1.083 208 S HN 0.304 nan 8.310 nan 0.000 0.476 209 T N 5.348 119.847 114.554 -0.092 0.000 2.809 209 T HA 0.481 4.831 4.350 -0.000 0.000 0.296 209 T C -0.692 173.951 174.700 -0.095 0.000 1.015 209 T CA -0.379 61.677 62.100 -0.073 0.000 0.954 209 T CB 0.269 69.116 68.868 -0.034 0.000 0.950 209 T HN 0.511 nan 8.240 nan 0.000 0.450 210 L N 3.527 124.680 121.223 -0.116 0.000 2.295 210 L HA 0.576 4.916 4.340 -0.000 0.000 0.285 210 L C 0.385 177.219 176.870 -0.061 0.000 1.035 210 L CA -0.992 53.778 54.840 -0.115 0.000 0.806 210 L CB 1.346 43.298 42.059 -0.179 0.000 1.214 210 L HN 0.355 nan 8.230 nan 0.000 0.426 211 K N 1.487 121.858 120.400 -0.048 0.000 2.168 211 K HA 0.693 5.013 4.320 -0.000 0.000 0.239 211 K C -0.031 176.550 176.600 -0.031 0.000 0.999 211 K CA -0.827 55.442 56.287 -0.029 0.000 0.900 211 K CB 1.353 33.840 32.500 -0.023 0.000 1.111 211 K HN 0.663 nan 8.250 nan 0.000 0.452 212 A N 0.348 123.155 122.820 -0.022 0.000 2.613 212 A HA 0.257 4.577 4.320 -0.000 0.000 0.230 212 A C 1.173 178.737 177.584 -0.032 0.000 1.051 212 A CA 1.161 53.184 52.037 -0.024 0.000 0.754 212 A CB -1.089 17.899 19.000 -0.020 0.000 0.979 212 A HN 0.962 nan 8.150 nan 0.000 0.510 213 G N 0.209 108.985 108.800 -0.040 0.000 2.153 213 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.252 213 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.252 213 G C 0.363 175.235 174.900 -0.048 0.000 0.994 213 G CA 1.079 46.154 45.100 -0.042 0.000 0.698 213 G HN 1.274 nan 8.290 nan 0.000 0.521 214 E N -1.365 118.797 120.200 -0.063 0.000 2.629 214 E HA 0.160 4.510 4.350 -0.000 0.000 0.203 214 E C 2.238 178.781 176.600 -0.094 0.000 0.939 214 E CA 0.157 56.522 56.400 -0.059 0.000 1.439 214 E CB -0.062 29.613 29.700 -0.042 0.000 1.490 214 E HN 0.338 nan 8.360 nan 0.000 0.804 215 L N 0.934 122.073 121.223 -0.140 0.000 1.997 215 L HA -0.182 4.158 4.340 -0.000 0.000 0.216 215 L C 2.447 179.090 176.870 -0.379 0.000 1.074 215 L CA 1.686 56.393 54.840 -0.222 0.000 0.763 215 L CB -0.596 41.345 42.059 -0.196 0.000 0.890 215 L HN 0.078 nan 8.230 nan 0.000 0.434 216 R N -0.224 119.983 120.500 -0.488 0.000 2.241 216 R HA -0.119 4.221 4.340 -0.000 0.000 0.224 216 R C 2.295 178.492 176.300 -0.172 0.000 1.101 216 R CA 1.534 57.342 56.100 -0.487 0.000 0.995 216 R CB -0.573 29.496 30.300 -0.386 0.000 0.870 216 R HN 0.595 nan 8.270 nan 0.000 0.463 217 T N -2.608 111.907 114.554 -0.065 0.000 2.929 217 T HA -0.147 4.203 4.350 -0.000 0.000 0.271 217 T C 1.051 175.786 174.700 0.058 0.000 1.085 217 T CA 1.261 63.383 62.100 0.036 0.000 1.125 217 T CB -0.133 68.808 68.868 0.121 0.000 0.874 217 T HN 0.312 nan 8.240 nan 0.000 0.494 218 H N -0.451 118.564 119.070 -0.092 0.000 2.592 218 H HA 0.547 5.103 4.556 -0.000 0.000 0.279 218 H C -0.379 174.937 175.328 -0.021 0.000 1.089 218 H CA -0.598 55.425 56.048 -0.042 0.000 1.150 218 H CB 0.515 30.262 29.762 -0.025 0.000 1.575 218 H HN 0.228 nan 8.280 nan 0.000 0.547 219 V N 1.074 121.004 119.914 0.027 0.000 2.370 219 V HA 0.179 4.299 4.120 -0.000 0.000 0.279 219 V C 0.562 176.736 176.094 0.132 0.000 1.029 219 V CA -0.826 61.518 62.300 0.073 0.000 0.870 219 V CB 1.568 33.323 31.823 -0.113 0.000 0.984 219 V HN 0.314 nan 8.190 nan 0.000 0.451 220 S N 5.943 121.755 115.700 0.188 0.000 2.558 220 S HA 0.228 4.698 4.470 -0.000 0.000 0.288 220 S C 0.224 174.926 174.600 0.169 0.000 1.318 220 S CA -0.386 57.911 58.200 0.162 0.000 1.056 220 S CB 0.160 63.474 63.200 0.190 0.000 0.853 220 S HN 0.613 nan 8.310 nan 0.000 0.505 221 R N 1.953 122.487 120.500 0.057 0.000 2.573 221 R HA 0.634 4.974 4.340 -0.000 0.000 0.272 221 R C 0.021 176.336 176.300 0.026 0.000 1.009 221 R CA -0.581 55.486 56.100 -0.054 0.000 1.059 221 R CB 0.345 30.557 30.300 -0.147 0.000 1.112 221 R HN 0.881 nan 8.270 nan 0.000 0.517 222 c N -1.061 117.523 118.600 -0.027 0.000 3.236 222 c HA 0.750 5.320 4.570 -0.000 0.000 0.312 222 c C -0.849 173.172 174.090 -0.116 0.000 1.374 222 c CA -0.913 55.346 56.329 -0.117 0.000 1.455 222 c CB 1.868 44.277 42.510 -0.170 0.000 1.834 222 c HN 0.810 nan 8.230 nan 0.000 0.460 223 Q N 0.520 120.201 119.800 -0.198 0.000 2.315 223 Q HA 0.686 5.026 4.340 -0.000 0.000 0.273 223 Q C -1.879 173.950 176.000 -0.286 0.000 1.053 223 Q CA -0.414 55.282 55.803 -0.178 0.000 0.817 223 Q CB 2.337 30.996 28.738 -0.132 0.000 1.326 223 Q HN 0.794 nan 8.270 nan 0.000 0.423 224 V N 3.314 122.972 119.914 -0.427 0.000 2.407 224 V HA 0.516 4.636 4.120 -0.000 0.000 0.278 224 V C -0.432 175.449 176.094 -0.356 0.000 1.037 224 V CA -0.401 61.558 62.300 -0.568 0.000 0.900 224 V CB 0.957 31.998 31.823 -1.304 0.000 0.983 224 V HN 0.887 nan 8.190 nan 0.000 0.459 225 c N 5.560 124.049 118.600 -0.185 0.000 2.707 225 c HA 0.781 5.351 4.570 -0.000 0.000 0.313 225 c C -0.089 174.132 174.090 0.218 0.000 1.209 225 c CA -0.884 55.464 56.329 0.033 0.000 1.635 225 c CB 1.526 44.101 42.510 0.108 0.000 2.206 225 c HN 0.936 nan 8.230 nan 0.000 0.485 226 M N 2.369 122.089 119.600 0.200 0.000 2.393 226 M HA 0.511 4.991 4.480 -0.000 0.000 0.299 226 M C -0.180 175.985 176.300 -0.225 0.000 1.103 226 M CA -0.344 54.974 55.300 0.031 0.000 0.910 226 M CB 1.536 34.112 32.600 -0.041 0.000 1.659 226 M HN 0.947 nan 8.290 nan 0.000 0.445 227 R N 0.000 120.003 120.500 -0.829 0.000 2.786 227 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 227 R CA 0.000 55.423 56.100 -1.128 0.000 0.921 227 R CB 0.000 29.324 30.300 -1.627 0.000 0.687 227 R HN 0.000 nan 8.270 nan 0.000 0.535