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 1knx_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKKLLVKELI EQFQDCVNLI DGHTNTSNVI RVPGLKRVVF EMLGLFSSQI DATA SEQUENCE GSVAILGKRE FGFLSQKTLV EQQQILHNLL KLNPPAIILT KSFTDPTVLL DATA SEQUENCE QVNQTYQVPI LKTDFFSTEL SFTVETYINE QFATVAQIHG VLLEVFGVGV DATA SEQUENCE LLTGRSGIGK SECALDLINK NHLFVGDDAI EIYRLGNRLF GRAQEVAKKF DATA SEQUENCE MEIRGLGIIN VERFYGLQIT KQRTEIQLMV NLLSLEXXXX VTFERLGTEL DATA SEQUENCE KKQRLLGVDL SFYEIPISPG RKTSEIIESA VIDFKLKHSG YNSALDFIEN DATA SEQUENCE QKAILKRK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.217 176.300 -0.139 0.000 1.140 1 M CA 0.000 55.208 55.300 -0.154 0.000 0.988 1 M CB 0.000 32.440 32.600 -0.267 0.000 1.302 2 K N 1.772 122.082 120.400 -0.150 0.000 2.551 2 K HA 0.214 4.534 4.320 0.001 0.000 0.192 2 K C 0.276 176.805 176.600 -0.118 0.000 1.027 2 K CA 1.293 57.513 56.287 -0.113 0.000 1.059 2 K CB -0.347 32.094 32.500 -0.099 0.000 0.831 2 K HN 0.651 nan 8.250 nan 0.000 0.508 3 K N -1.276 119.025 120.400 -0.166 0.000 6.595 3 K HA -0.094 4.227 4.320 0.001 0.000 0.817 3 K C -0.877 175.635 176.600 -0.146 0.000 2.257 3 K CA 0.382 56.580 56.287 -0.149 0.000 1.680 3 K CB -1.352 31.100 32.500 -0.080 0.000 2.220 3 K HN 0.454 nan 8.250 nan 0.000 0.275 4 L N 5.753 126.864 121.223 -0.186 0.000 2.264 4 L HA 0.553 4.894 4.340 0.001 0.000 0.289 4 L C -0.879 175.982 176.870 -0.014 0.000 1.044 4 L CA -0.416 54.356 54.840 -0.113 0.000 0.807 4 L CB 0.707 42.657 42.059 -0.180 0.000 1.192 4 L HN 0.457 nan 8.230 nan 0.000 0.425 5 L N 5.804 127.040 121.223 0.022 0.000 2.331 5 L HA 0.378 4.719 4.340 0.001 0.000 0.275 5 L C 1.416 178.331 176.870 0.074 0.000 1.022 5 L CA -0.527 54.337 54.840 0.041 0.000 0.812 5 L CB 1.378 43.452 42.059 0.026 0.000 1.257 5 L HN 0.423 nan 8.230 nan 0.000 0.435 6 V N 2.390 122.345 119.914 0.069 0.000 2.392 6 V HA -0.307 3.813 4.120 0.001 0.000 0.249 6 V C 2.331 178.470 176.094 0.075 0.000 1.059 6 V CA 2.259 64.606 62.300 0.079 0.000 1.051 6 V CB -0.813 31.045 31.823 0.058 0.000 0.658 6 V HN 0.954 nan 8.190 nan 0.000 0.455 7 K N 0.444 120.877 120.400 0.055 0.000 2.209 7 K HA -0.198 4.123 4.320 0.001 0.000 0.204 7 K C 1.768 178.396 176.600 0.048 0.000 1.048 7 K CA 1.934 58.249 56.287 0.045 0.000 0.940 7 K CB -0.321 32.198 32.500 0.031 0.000 0.729 7 K HN 0.485 nan 8.250 nan 0.000 0.451 8 E N 0.962 121.203 120.200 0.069 0.000 2.208 8 E HA -0.060 4.291 4.350 0.001 0.000 0.193 8 E C 1.951 178.605 176.600 0.089 0.000 0.988 8 E CA 0.624 57.073 56.400 0.081 0.000 0.828 8 E CB -0.001 29.770 29.700 0.118 0.000 0.763 8 E HN 0.349 nan 8.360 nan 0.000 0.478 9 L N 0.669 121.984 121.223 0.154 0.000 2.131 9 L HA -0.063 4.278 4.340 0.001 0.000 0.206 9 L C 2.041 178.992 176.870 0.134 0.000 1.087 9 L CA 0.830 55.779 54.840 0.183 0.000 0.767 9 L CB 0.054 42.275 42.059 0.269 0.000 0.917 9 L HN 0.121 nan 8.230 nan 0.000 0.441 10 I N -0.042 120.583 120.570 0.092 0.000 2.252 10 I HA -0.285 3.886 4.170 0.001 0.000 0.245 10 I C 2.489 178.625 176.117 0.032 0.000 1.102 10 I CA 1.472 62.816 61.300 0.072 0.000 1.385 10 I CB -0.345 37.683 38.000 0.046 0.000 1.064 10 I HN 0.385 nan 8.210 nan 0.000 0.414 11 E N 0.683 120.876 120.200 -0.011 0.000 2.110 11 E HA -0.262 4.089 4.350 0.001 0.000 0.193 11 E C 2.172 178.686 176.600 -0.143 0.000 0.988 11 E CA 1.002 57.368 56.400 -0.056 0.000 0.804 11 E CB 0.097 29.769 29.700 -0.047 0.000 0.745 11 E HN 0.375 nan 8.360 nan 0.000 0.458 12 Q N -0.762 118.883 119.800 -0.257 0.000 2.291 12 Q HA -0.092 4.249 4.340 0.001 0.000 0.205 12 Q C 0.126 175.644 176.000 -0.802 0.000 0.970 12 Q CA 0.961 56.397 55.803 -0.612 0.000 0.876 12 Q CB 0.212 28.304 28.738 -1.077 0.000 0.935 12 Q HN 0.272 nan 8.270 nan 0.000 0.455 13 F N -0.509 119.357 119.950 -0.140 0.000 2.688 13 F HA 0.255 4.783 4.527 0.001 0.000 0.376 13 F C 1.198 176.947 175.800 -0.085 0.000 1.428 13 F CA -0.399 57.552 58.000 -0.082 0.000 1.156 13 F CB 0.389 39.366 39.000 -0.038 0.000 1.141 13 F HN -0.116 nan 8.300 nan 0.000 0.521 14 Q N 0.150 119.959 119.800 0.015 0.000 2.248 14 Q HA -0.194 4.146 4.340 0.001 0.000 0.208 14 Q C 1.068 177.058 176.000 -0.017 0.000 0.984 14 Q CA 1.774 57.574 55.803 -0.006 0.000 0.875 14 Q CB 0.049 28.769 28.738 -0.030 0.000 0.910 14 Q HN 0.451 nan 8.270 nan 0.000 0.433 15 D N -0.342 120.051 120.400 -0.012 0.000 2.110 15 D HA -0.066 4.575 4.640 0.001 0.000 0.202 15 D C 1.322 177.561 176.300 -0.102 0.000 0.975 15 D CA 0.902 54.878 54.000 -0.040 0.000 0.839 15 D CB -0.118 40.671 40.800 -0.019 0.000 0.996 15 D HN 0.239 nan 8.370 nan 0.000 0.464 16 C N 1.029 120.241 119.300 -0.147 0.000 2.754 16 C HA 0.298 4.759 4.460 0.001 0.000 0.276 16 C C 0.450 175.213 174.990 -0.378 0.000 1.264 16 C CA -0.399 58.372 59.018 -0.412 0.000 1.700 16 C CB -0.103 27.060 27.740 -0.962 0.000 1.885 16 C HN -0.073 nan 8.230 nan 0.000 0.607 17 V N 2.641 122.455 119.914 -0.166 0.000 2.577 17 V HA 0.437 4.558 4.120 0.001 0.000 0.303 17 V C -1.148 174.904 176.094 -0.069 0.000 1.042 17 V CA -0.467 61.762 62.300 -0.118 0.000 0.872 17 V CB 1.751 33.547 31.823 -0.045 0.000 0.998 17 V HN 0.309 nan 8.190 nan 0.000 0.423 18 N N 3.433 122.088 118.700 -0.075 0.000 2.314 18 N HA 0.511 5.252 4.740 0.001 0.000 0.294 18 N C -0.994 174.493 175.510 -0.037 0.000 1.029 18 N CA -0.545 52.474 53.050 -0.051 0.000 0.845 18 N CB 2.896 41.348 38.487 -0.059 0.000 1.321 18 N HN 0.585 nan 8.380 nan 0.000 0.481 19 L N 3.146 124.358 121.223 -0.018 0.000 2.313 19 L HA 0.380 4.720 4.340 0.001 0.000 0.282 19 L C 0.873 177.737 176.870 -0.010 0.000 1.092 19 L CA 0.146 54.984 54.840 -0.004 0.000 0.831 19 L CB 0.123 42.195 42.059 0.021 0.000 1.159 19 L HN 0.656 nan 8.230 nan 0.000 0.442 20 I N 0.020 120.585 120.570 -0.009 0.000 4.147 20 I HA 0.578 4.748 4.170 0.001 0.000 0.329 20 I C -0.524 175.594 176.117 0.003 0.000 1.424 20 I CA -0.138 61.155 61.300 -0.012 0.000 1.127 20 I CB 0.436 38.428 38.000 -0.013 0.000 1.128 20 I HN 0.494 nan 8.210 nan 0.000 0.417 21 D N 0.327 120.744 120.400 0.028 0.000 2.798 21 D HA 0.376 5.017 4.640 0.001 0.000 0.265 21 D C 0.304 176.661 176.300 0.095 0.000 1.223 21 D CA 0.611 54.647 54.000 0.060 0.000 0.743 21 D CB 1.584 42.410 40.800 0.044 0.000 1.276 21 D HN 0.223 nan 8.370 nan 0.000 0.421 22 G N 1.605 110.484 108.800 0.132 0.000 2.273 22 G HA2 -0.310 3.650 3.960 0.001 0.000 0.280 22 G HA3 -0.310 3.650 3.960 0.001 0.000 0.280 22 G C 0.980 175.945 174.900 0.108 0.000 1.047 22 G CA 1.058 46.220 45.100 0.104 0.000 0.869 22 G HN 0.787 nan 8.290 nan 0.000 0.502 23 H N -0.609 118.468 119.070 0.012 0.000 2.521 23 H HA -0.059 4.497 4.556 0.001 0.000 0.286 23 H C 1.967 177.301 175.328 0.011 0.000 1.034 23 H CA 1.869 57.922 56.048 0.009 0.000 1.278 23 H CB -0.758 29.007 29.762 0.006 0.000 1.386 23 H HN 0.654 nan 8.280 nan 0.000 0.567 24 T N -2.224 112.037 114.554 -0.489 0.000 3.081 24 T HA 0.053 4.404 4.350 0.001 0.000 0.250 24 T C 0.962 175.576 174.700 -0.143 0.000 1.100 24 T CA -0.081 61.801 62.100 -0.364 0.000 1.038 24 T CB -0.058 68.592 68.868 -0.364 0.000 0.962 24 T HN 0.220 nan 8.240 nan 0.000 0.516 25 N N 1.036 119.688 118.700 -0.080 0.000 2.321 25 N HA 0.128 4.868 4.740 0.001 0.000 0.242 25 N C 0.941 176.448 175.510 -0.005 0.000 1.141 25 N CA 0.025 53.058 53.050 -0.028 0.000 0.864 25 N CB 0.638 39.122 38.487 -0.004 0.000 1.100 25 N HN 0.269 nan 8.380 nan 0.000 0.510 26 T N -0.516 114.033 114.554 -0.007 0.000 3.155 26 T HA 0.024 4.375 4.350 0.001 0.000 0.264 26 T C 1.260 175.969 174.700 0.016 0.000 1.160 26 T CA 0.877 62.987 62.100 0.015 0.000 1.075 26 T CB -0.019 68.863 68.868 0.023 0.000 0.921 26 T HN 0.064 nan 8.240 nan 0.000 0.533 27 S N 1.436 117.140 115.700 0.006 0.000 2.577 27 S HA 0.209 4.679 4.470 0.001 0.000 0.219 27 S C 0.481 175.090 174.600 0.015 0.000 0.962 27 S CA -0.508 57.697 58.200 0.009 0.000 0.921 27 S CB -0.078 63.121 63.200 -0.000 0.000 0.789 27 S HN 0.450 nan 8.310 nan 0.000 0.497 28 N N 2.073 120.785 118.700 0.021 0.000 2.407 28 N HA 0.064 4.805 4.740 0.001 0.000 0.250 28 N C -0.474 175.057 175.510 0.034 0.000 1.236 28 N CA 0.285 53.352 53.050 0.028 0.000 0.879 28 N CB 0.500 39.007 38.487 0.033 0.000 1.088 28 N HN -0.026 nan 8.380 nan 0.000 0.450 29 V N 3.756 123.691 119.914 0.035 0.000 2.407 29 V HA 0.293 4.413 4.120 0.001 0.000 0.278 29 V C 0.728 176.862 176.094 0.066 0.000 1.037 29 V CA -0.629 61.694 62.300 0.039 0.000 0.900 29 V CB 0.830 32.669 31.823 0.028 0.000 0.983 29 V HN 0.456 nan 8.190 nan 0.000 0.459 30 I N 5.984 126.608 120.570 0.091 0.000 2.294 30 I HA 0.297 4.467 4.170 0.001 0.000 0.295 30 I C 1.320 177.587 176.117 0.250 0.000 1.098 30 I CA -0.046 61.348 61.300 0.157 0.000 1.277 30 I CB 0.438 38.559 38.000 0.202 0.000 1.434 30 I HN 0.649 nan 8.210 nan 0.000 0.498 31 R N 3.897 124.517 120.500 0.200 0.000 2.246 31 R HA 0.201 4.541 4.340 0.001 0.000 0.199 31 R C -0.204 176.241 176.300 0.242 0.000 0.984 31 R CA 0.462 56.695 56.100 0.222 0.000 1.015 31 R CB 0.349 30.716 30.300 0.112 0.000 0.930 31 R HN 0.370 nan 8.270 nan 0.000 0.475 32 V N 2.809 122.785 119.914 0.103 0.000 2.686 32 V HA 0.281 4.401 4.120 0.001 0.000 0.306 32 V C -2.274 173.580 176.094 -0.399 0.000 1.065 32 V CA -2.231 59.950 62.300 -0.198 0.000 0.894 32 V CB 2.682 34.440 31.823 -0.108 0.000 1.004 32 V HN -0.032 nan 8.190 nan 0.000 0.424 33 P HA 0.410 nan 4.420 nan 0.000 0.275 33 P C 0.182 177.311 177.300 -0.285 0.000 1.266 33 P CA 0.585 63.289 63.100 -0.661 0.000 0.793 33 P CB 0.995 32.139 31.700 -0.928 0.000 1.074 34 G N -0.481 108.219 108.800 -0.167 0.000 2.728 34 G HA2 -0.168 3.793 3.960 0.001 0.000 0.686 34 G HA3 -0.168 3.793 3.960 0.001 0.000 0.686 34 G C -0.775 174.082 174.900 -0.072 0.000 1.337 34 G CA -0.729 44.308 45.100 -0.104 0.000 0.861 34 G HN 0.523 nan 8.290 nan 0.000 0.597 35 L N 1.554 122.743 121.223 -0.056 0.000 2.312 35 L HA 0.308 4.648 4.340 0.001 0.000 0.287 35 L C 0.962 177.801 176.870 -0.052 0.000 1.091 35 L CA -0.701 54.111 54.840 -0.046 0.000 0.846 35 L CB 0.875 42.908 42.059 -0.043 0.000 1.219 35 L HN 0.640 nan 8.230 nan 0.000 0.439 36 K N 3.304 123.674 120.400 -0.050 0.000 2.412 36 K HA 0.099 4.419 4.320 0.001 0.000 0.281 36 K C -0.115 176.453 176.600 -0.053 0.000 1.027 36 K CA -0.129 56.128 56.287 -0.051 0.000 0.989 36 K CB 0.520 32.994 32.500 -0.044 0.000 0.935 36 K HN 0.259 nan 8.250 nan 0.000 0.475 37 R N 2.514 122.977 120.500 -0.061 0.000 2.404 37 R HA 0.272 4.613 4.340 0.001 0.000 0.291 37 R C -0.408 175.844 176.300 -0.081 0.000 1.025 37 R CA -0.148 55.909 56.100 -0.072 0.000 0.991 37 R CB 1.114 31.363 30.300 -0.086 0.000 1.053 37 R HN 0.537 nan 8.270 nan 0.000 0.479 38 V N 1.143 121.008 119.914 -0.082 0.000 3.017 38 V HA 0.189 4.310 4.120 0.001 0.000 0.354 38 V C 0.905 176.945 176.094 -0.090 0.000 1.389 38 V CA -0.363 61.892 62.300 -0.074 0.000 1.163 38 V CB 0.462 32.261 31.823 -0.040 0.000 1.178 38 V HN 0.469 nan 8.190 nan 0.000 0.547 39 V N 0.142 119.953 119.914 -0.173 0.000 2.324 39 V HA -0.234 3.887 4.120 0.001 0.000 0.250 39 V C 2.318 178.287 176.094 -0.209 0.000 1.060 39 V CA 2.776 64.931 62.300 -0.243 0.000 1.042 39 V CB -0.841 30.749 31.823 -0.390 0.000 0.650 39 V HN 0.562 nan 8.190 nan 0.000 0.450 40 F N 0.823 120.648 119.950 -0.209 0.000 2.046 40 F HA -0.196 4.332 4.527 0.001 0.000 0.297 40 F C 2.451 178.225 175.800 -0.044 0.000 1.123 40 F CA 2.104 59.989 58.000 -0.193 0.000 1.199 40 F CB -0.884 37.758 39.000 -0.597 0.000 0.972 40 F HN 0.171 nan 8.300 nan 0.000 0.474 41 E N -0.363 119.929 120.200 0.153 0.000 2.118 41 E HA -0.245 4.105 4.350 0.001 0.000 0.195 41 E C 2.204 178.874 176.600 0.116 0.000 0.992 41 E CA 1.529 58.024 56.400 0.158 0.000 0.804 41 E CB -0.434 29.328 29.700 0.103 0.000 0.741 41 E HN 0.390 nan 8.360 nan 0.000 0.458 42 M N -0.230 119.414 119.600 0.074 0.000 2.149 42 M HA -0.134 4.346 4.480 0.001 0.000 0.261 42 M C 1.419 177.793 176.300 0.122 0.000 1.064 42 M CA 1.225 56.577 55.300 0.087 0.000 1.102 42 M CB -0.085 32.561 32.600 0.076 0.000 1.369 42 M HN 0.100 nan 8.290 nan 0.000 0.408 43 L N -0.642 120.651 121.223 0.117 0.000 2.612 43 L HA 0.204 4.545 4.340 0.001 0.000 0.230 43 L C 1.279 178.241 176.870 0.153 0.000 1.140 43 L CA 0.032 54.956 54.840 0.139 0.000 0.896 43 L CB -0.651 41.472 42.059 0.107 0.000 1.065 43 L HN 0.590 nan 8.230 nan 0.000 0.447 44 G N 0.350 109.244 108.800 0.156 0.000 2.166 44 G HA2 -0.307 3.654 3.960 0.001 0.000 0.260 44 G HA3 -0.307 3.654 3.960 0.001 0.000 0.260 44 G C 0.833 175.831 174.900 0.162 0.000 0.986 44 G CA 0.532 45.718 45.100 0.144 0.000 0.683 44 G HN 0.391 nan 8.290 nan 0.000 0.527 45 L N -1.902 119.469 121.223 0.247 0.000 2.270 45 L HA 0.365 4.705 4.340 0.001 0.000 0.210 45 L C 0.993 178.013 176.870 0.251 0.000 1.104 45 L CA 0.450 55.444 54.840 0.257 0.000 0.804 45 L CB -0.050 42.241 42.059 0.386 0.000 0.937 45 L HN 0.175 nan 8.230 nan 0.000 0.450 46 F N -0.623 119.342 119.950 0.025 0.000 2.492 46 F HA 0.268 4.795 4.527 0.001 0.000 0.327 46 F C 0.818 176.623 175.800 0.009 0.000 1.079 46 F CA -1.055 56.937 58.000 -0.014 0.000 0.967 46 F CB 1.836 40.829 39.000 -0.011 0.000 1.169 46 F HN -0.235 nan 8.300 nan 0.000 0.472 47 S N -0.738 115.024 115.700 0.102 0.000 3.073 47 S HA 0.207 4.677 4.470 0.001 0.000 0.252 47 S C -0.178 174.455 174.600 0.055 0.000 0.953 47 S CA -0.485 57.758 58.200 0.072 0.000 1.105 47 S CB 0.119 63.336 63.200 0.028 0.000 1.070 47 S HN 0.396 nan 8.310 nan 0.000 0.574 48 S N 2.068 117.817 115.700 0.083 0.000 2.578 48 S HA 0.430 4.900 4.470 0.001 0.000 0.283 48 S C -0.035 174.606 174.600 0.068 0.000 1.195 48 S CA -0.377 57.860 58.200 0.061 0.000 1.050 48 S CB 0.573 63.811 63.200 0.063 0.000 1.012 48 S HN 0.398 nan 8.310 nan 0.000 0.511 49 Q N 2.510 122.339 119.800 0.049 0.000 2.349 49 Q HA 0.144 4.484 4.340 0.001 0.000 0.287 49 Q C -0.170 175.855 176.000 0.043 0.000 1.044 49 Q CA 0.353 56.183 55.803 0.044 0.000 0.918 49 Q CB 0.159 28.919 28.738 0.038 0.000 1.242 49 Q HN 0.541 nan 8.270 nan 0.000 0.405 50 I N 1.521 122.112 120.570 0.034 0.000 2.315 50 I HA 0.158 4.328 4.170 0.001 0.000 0.291 50 I C 1.268 177.399 176.117 0.024 0.000 1.006 50 I CA 0.055 61.370 61.300 0.025 0.000 1.265 50 I CB 0.799 38.807 38.000 0.013 0.000 1.387 50 I HN 0.726 nan 8.210 nan 0.000 0.475 51 G N 4.369 113.182 108.800 0.022 0.000 3.126 51 G HA2 0.117 4.077 3.960 0.001 0.000 0.224 51 G HA3 0.117 4.077 3.960 0.001 0.000 0.224 51 G C 0.457 175.374 174.900 0.029 0.000 1.142 51 G CA 0.081 45.199 45.100 0.030 0.000 0.759 51 G HN 0.613 nan 8.290 nan 0.000 0.550 52 S N -0.811 114.893 115.700 0.007 0.000 2.638 52 S HA 0.634 5.105 4.470 0.001 0.000 0.302 52 S C -0.467 174.135 174.600 0.004 0.000 1.096 52 S CA -0.703 57.495 58.200 -0.002 0.000 0.953 52 S CB 2.143 65.314 63.200 -0.048 0.000 1.107 52 S HN 0.007 nan 8.310 nan 0.000 0.503 53 V N 2.060 121.980 119.914 0.010 0.000 2.485 53 V HA 0.468 4.589 4.120 0.001 0.000 0.287 53 V C 1.006 177.089 176.094 -0.019 0.000 1.022 53 V CA 0.160 62.463 62.300 0.005 0.000 1.067 53 V CB -0.322 31.513 31.823 0.021 0.000 0.967 53 V HN 1.094 nan 8.190 nan 0.000 0.479 54 A N 6.361 129.164 122.820 -0.029 0.000 2.271 54 A HA 0.822 5.143 4.320 0.001 0.000 0.288 54 A C -0.347 177.204 177.584 -0.056 0.000 1.094 54 A CA -0.463 51.548 52.037 -0.043 0.000 0.828 54 A CB 0.725 19.697 19.000 -0.046 0.000 1.091 54 A HN 0.903 nan 8.150 nan 0.000 0.493 55 I N 0.066 120.601 120.570 -0.058 0.000 2.686 55 I HA 0.582 4.752 4.170 0.001 0.000 0.295 55 I C -2.032 174.050 176.117 -0.058 0.000 1.114 55 I CA -1.006 60.256 61.300 -0.062 0.000 1.038 55 I CB 1.826 39.801 38.000 -0.041 0.000 1.238 55 I HN 0.445 nan 8.210 nan 0.000 0.420 56 L N 7.073 128.247 121.223 -0.082 0.000 2.372 56 L HA 0.738 5.078 4.340 0.001 0.000 0.274 56 L C 0.281 177.207 176.870 0.094 0.000 0.988 56 L CA 0.005 54.829 54.840 -0.027 0.000 0.833 56 L CB 1.235 43.139 42.059 -0.258 0.000 1.236 56 L HN 0.760 nan 8.230 nan 0.000 0.410 57 G N 1.480 110.385 108.800 0.175 0.000 3.008 57 G HA2 0.269 4.230 3.960 0.001 0.000 0.181 57 G HA3 0.269 4.230 3.960 0.001 0.000 0.181 57 G C 0.601 175.673 174.900 0.287 0.000 1.309 57 G CA -0.281 44.943 45.100 0.207 0.000 1.009 57 G HN 0.509 nan 8.290 nan 0.000 0.584 58 K N -0.304 120.230 120.400 0.224 0.000 2.097 58 K HA -0.065 4.256 4.320 0.001 0.000 0.206 58 K C 2.601 179.328 176.600 0.212 0.000 1.049 58 K CA 1.112 57.534 56.287 0.225 0.000 0.933 58 K CB -0.129 32.462 32.500 0.151 0.000 0.717 58 K HN 0.380 nan 8.250 nan 0.000 0.442 59 R N 0.471 121.062 120.500 0.151 0.000 2.070 59 R HA -0.127 4.213 4.340 0.001 0.000 0.233 59 R C 2.288 178.686 176.300 0.164 0.000 1.137 59 R CA 1.863 58.029 56.100 0.111 0.000 0.945 59 R CB -0.245 30.077 30.300 0.036 0.000 0.845 59 R HN 0.174 nan 8.270 nan 0.000 0.430 60 E N 0.264 120.586 120.200 0.202 0.000 2.058 60 E HA -0.193 4.157 4.350 0.001 0.000 0.194 60 E C 1.587 178.407 176.600 0.368 0.000 0.997 60 E CA 1.193 57.759 56.400 0.276 0.000 0.801 60 E CB -0.318 29.553 29.700 0.285 0.000 0.746 60 E HN 0.204 nan 8.360 nan 0.000 0.450 61 F N 0.690 120.769 119.950 0.215 0.000 2.146 61 F HA -0.024 4.504 4.527 0.001 0.000 0.298 61 F C 2.169 177.950 175.800 -0.032 0.000 1.096 61 F CA 1.744 59.713 58.000 -0.051 0.000 1.275 61 F CB -0.658 38.195 39.000 -0.245 0.000 1.008 61 F HN 0.068 nan 8.300 nan 0.000 0.480 62 G N -0.644 108.193 108.800 0.062 0.000 2.432 62 G HA2 -0.326 3.634 3.960 0.001 0.000 0.219 62 G HA3 -0.326 3.634 3.960 0.001 0.000 0.219 62 G C 1.634 176.517 174.900 -0.027 0.000 1.135 62 G CA 0.825 45.904 45.100 -0.035 0.000 0.767 62 G HN 0.444 nan 8.290 nan 0.000 0.550 63 F N 1.063 120.959 119.950 -0.091 0.000 2.163 63 F HA 0.148 4.677 4.527 0.002 0.000 0.297 63 F C 2.375 178.106 175.800 -0.115 0.000 1.094 63 F CA 0.847 58.800 58.000 -0.077 0.000 1.290 63 F CB -0.238 38.743 39.000 -0.031 0.000 1.017 63 F HN 0.042 nan 8.300 nan 0.000 0.483 64 L N -0.614 120.501 121.223 -0.179 0.000 2.083 64 L HA -0.212 4.128 4.340 0.001 0.000 0.209 64 L C 2.506 179.138 176.870 -0.397 0.000 1.083 64 L CA 1.400 56.056 54.840 -0.307 0.000 0.752 64 L CB -0.922 41.044 42.059 -0.156 0.000 0.899 64 L HN 0.030 nan 8.230 nan 0.000 0.433 65 S N -0.343 115.058 115.700 -0.499 0.000 2.419 65 S HA -0.243 4.228 4.470 0.001 0.000 0.235 65 S C 1.859 176.281 174.600 -0.296 0.000 1.019 65 S CA 1.592 59.519 58.200 -0.456 0.000 0.982 65 S CB -0.218 62.653 63.200 -0.549 0.000 0.789 65 S HN 0.615 nan 8.310 nan 0.000 0.490 66 Q N 0.210 119.838 119.800 -0.287 0.000 2.354 66 Q HA 0.135 4.475 4.340 0.001 0.000 0.203 66 Q C 0.245 176.100 176.000 -0.242 0.000 0.933 66 Q CA 0.429 56.098 55.803 -0.224 0.000 0.901 66 Q CB 0.073 28.702 28.738 -0.182 0.000 1.007 66 Q HN 0.108 nan 8.270 nan 0.000 0.495 67 K N 2.259 122.460 120.400 -0.331 0.000 2.107 67 K HA 0.173 4.494 4.320 0.001 0.000 0.251 67 K C 0.272 176.762 176.600 -0.183 0.000 1.012 67 K CA 0.179 56.295 56.287 -0.285 0.000 0.920 67 K CB 0.946 33.214 32.500 -0.386 0.000 1.033 67 K HN 0.300 nan 8.250 nan 0.000 0.478 68 T N -1.551 112.926 114.554 -0.128 0.000 2.868 68 T HA 0.069 4.420 4.350 0.001 0.000 0.292 68 T C 1.441 176.100 174.700 -0.068 0.000 1.028 68 T CA -0.834 61.216 62.100 -0.084 0.000 1.059 68 T CB 0.589 69.424 68.868 -0.056 0.000 0.991 68 T HN 0.376 nan 8.240 nan 0.000 0.531 69 L N 1.909 123.104 121.223 -0.046 0.000 2.013 69 L HA -0.108 4.232 4.340 0.001 0.000 0.212 69 L C 2.412 179.282 176.870 -0.000 0.000 1.073 69 L CA 1.965 56.791 54.840 -0.023 0.000 0.753 69 L CB -1.235 40.818 42.059 -0.011 0.000 0.890 69 L HN 0.738 nan 8.230 nan 0.000 0.432 70 V N 0.162 120.077 119.914 0.001 0.000 2.490 70 V HA -0.250 3.870 4.120 0.001 0.000 0.250 70 V C 2.501 178.609 176.094 0.023 0.000 1.061 70 V CA 1.744 64.056 62.300 0.019 0.000 1.064 70 V CB -0.506 31.324 31.823 0.012 0.000 0.670 70 V HN 0.483 nan 8.190 nan 0.000 0.461 71 E N -0.301 119.896 120.200 -0.004 0.000 2.107 71 E HA -0.207 4.144 4.350 0.001 0.000 0.191 71 E C 2.342 178.944 176.600 0.004 0.000 0.982 71 E CA 0.961 57.356 56.400 -0.007 0.000 0.809 71 E CB -0.123 29.547 29.700 -0.051 0.000 0.756 71 E HN 0.675 nan 8.360 nan 0.000 0.459 72 Q N 0.704 120.494 119.800 -0.016 0.000 2.084 72 Q HA -0.216 4.125 4.340 0.001 0.000 0.202 72 Q C 2.200 178.239 176.000 0.064 0.000 0.978 72 Q CA 1.382 57.187 55.803 0.003 0.000 0.844 72 Q CB -0.093 28.633 28.738 -0.019 0.000 0.898 72 Q HN 0.353 nan 8.270 nan 0.000 0.426 73 Q N 0.236 120.086 119.800 0.084 0.000 2.084 73 Q HA -0.235 4.105 4.340 0.001 0.000 0.202 73 Q C 2.120 178.261 176.000 0.234 0.000 0.978 73 Q CA 1.279 57.172 55.803 0.149 0.000 0.844 73 Q CB -0.145 28.698 28.738 0.176 0.000 0.898 73 Q HN 0.206 nan 8.270 nan 0.000 0.426 74 Q N 1.343 121.248 119.800 0.175 0.000 2.061 74 Q HA -0.146 4.194 4.340 0.001 0.000 0.204 74 Q C 1.814 177.911 176.000 0.162 0.000 0.984 74 Q CA 1.614 57.515 55.803 0.164 0.000 0.846 74 Q CB -0.318 28.475 28.738 0.092 0.000 0.902 74 Q HN 0.446 nan 8.270 nan 0.000 0.421 75 I N -0.234 120.413 120.570 0.128 0.000 2.208 75 I HA -0.296 3.874 4.170 0.001 0.000 0.245 75 I C 2.102 178.286 176.117 0.111 0.000 1.097 75 I CA 1.062 62.441 61.300 0.132 0.000 1.363 75 I CB -0.253 37.837 38.000 0.151 0.000 1.051 75 I HN 0.224 nan 8.210 nan 0.000 0.413 76 L N -0.658 120.620 121.223 0.091 0.000 2.156 76 L HA -0.197 4.144 4.340 0.001 0.000 0.208 76 L C 2.638 179.472 176.870 -0.061 0.000 1.095 76 L CA 0.936 55.787 54.840 0.018 0.000 0.770 76 L CB -0.797 41.266 42.059 0.006 0.000 0.914 76 L HN 0.345 nan 8.230 nan 0.000 0.439 77 H N 0.387 119.458 119.070 0.001 0.000 2.387 77 H HA -0.096 4.460 4.556 0.001 0.000 0.299 77 H C 1.999 177.278 175.328 -0.082 0.000 1.090 77 H CA 1.346 57.379 56.048 -0.026 0.000 1.332 77 H CB 0.074 29.895 29.762 0.097 0.000 1.386 77 H HN 0.401 nan 8.280 nan 0.000 0.516 78 N N 0.854 119.619 118.700 0.109 0.000 2.120 78 N HA -0.132 4.609 4.740 0.001 0.000 0.188 78 N C 2.276 177.790 175.510 0.006 0.000 1.024 78 N CA 0.423 53.515 53.050 0.069 0.000 0.852 78 N CB -0.493 38.050 38.487 0.094 0.000 1.003 78 N HN 0.325 nan 8.380 nan 0.000 0.424 79 L N 0.929 122.138 121.223 -0.024 0.000 1.988 79 L HA -0.052 4.288 4.340 0.001 0.000 0.207 79 L C 2.114 178.899 176.870 -0.141 0.000 1.071 79 L CA 0.970 55.778 54.840 -0.053 0.000 0.744 79 L CB -0.306 41.728 42.059 -0.042 0.000 0.893 79 L HN 0.098 nan 8.230 nan 0.000 0.433 80 L N 0.247 121.296 121.223 -0.290 0.000 2.127 80 L HA -0.236 4.105 4.340 0.001 0.000 0.211 80 L C 2.464 178.980 176.870 -0.590 0.000 1.089 80 L CA 1.542 56.068 54.840 -0.524 0.000 0.757 80 L CB -0.528 40.997 42.059 -0.889 0.000 0.899 80 L HN 0.396 nan 8.230 nan 0.000 0.434 81 K N 0.293 120.422 120.400 -0.451 0.000 2.525 81 K HA -0.047 4.274 4.320 0.001 0.000 0.192 81 K C 1.424 178.032 176.600 0.012 0.000 1.029 81 K CA 0.766 56.999 56.287 -0.089 0.000 1.029 81 K CB -0.052 32.514 32.500 0.110 0.000 0.814 81 K HN 0.349 nan 8.250 nan 0.000 0.503 82 L N 1.095 122.302 121.223 -0.027 0.000 2.592 82 L HA 0.112 4.453 4.340 0.001 0.000 0.227 82 L C -0.689 176.193 176.870 0.020 0.000 1.127 82 L CA -0.330 54.519 54.840 0.016 0.000 0.884 82 L CB -0.792 41.279 42.059 0.022 0.000 1.065 82 L HN 0.261 nan 8.230 nan 0.000 0.457 83 N N -0.862 117.846 118.700 0.013 0.000 2.688 83 N HA -0.141 4.599 4.740 0.001 0.000 0.258 83 N C -2.434 173.088 175.510 0.021 0.000 1.016 83 N CA 0.203 53.272 53.050 0.031 0.000 0.747 83 N CB -1.269 37.252 38.487 0.057 0.000 0.895 83 N HN 0.288 nan 8.380 nan 0.000 0.543 84 P HA 0.061 nan 4.420 nan 0.000 0.271 84 P C -1.570 175.739 177.300 0.015 0.000 1.218 84 P CA -1.148 61.955 63.100 0.005 0.000 0.780 84 P CB 0.891 32.583 31.700 -0.013 0.000 0.901 85 P HA -0.091 nan 4.420 nan 0.000 0.218 85 P C 0.340 177.656 177.300 0.027 0.000 1.148 85 P CA 1.644 64.764 63.100 0.033 0.000 0.822 85 P CB 0.227 31.956 31.700 0.049 0.000 0.784 86 A N -1.463 121.366 122.820 0.015 0.000 2.544 86 A HA 0.658 4.978 4.320 0.001 0.000 0.291 86 A C -1.682 175.890 177.584 -0.020 0.000 1.055 86 A CA -0.651 51.388 52.037 0.003 0.000 0.651 86 A CB 0.401 19.411 19.000 0.017 0.000 1.296 86 A HN -0.059 nan 8.150 nan 0.000 0.431 87 I N 1.104 121.649 120.570 -0.042 0.000 2.533 87 I HA 0.500 4.670 4.170 0.001 0.000 0.290 87 I C -0.808 175.252 176.117 -0.095 0.000 1.056 87 I CA -0.431 60.822 61.300 -0.078 0.000 1.057 87 I CB 1.931 39.866 38.000 -0.109 0.000 1.240 87 I HN 0.675 nan 8.210 nan 0.000 0.423 88 I N 6.932 127.441 120.570 -0.101 0.000 2.404 88 I HA 0.460 4.630 4.170 0.001 0.000 0.293 88 I C -1.157 174.869 176.117 -0.152 0.000 0.992 88 I CA -0.623 60.614 61.300 -0.104 0.000 1.149 88 I CB 1.234 39.193 38.000 -0.069 0.000 1.315 88 I HN 0.470 nan 8.210 nan 0.000 0.446 89 L N 6.997 128.117 121.223 -0.172 0.000 2.282 89 L HA 0.393 4.733 4.340 0.001 0.000 0.288 89 L C 0.495 177.319 176.870 -0.076 0.000 1.033 89 L CA -0.368 54.344 54.840 -0.213 0.000 0.807 89 L CB 1.540 43.428 42.059 -0.284 0.000 1.209 89 L HN 0.571 nan 8.230 nan 0.000 0.423 90 T N 0.939 115.494 114.554 0.002 0.000 2.754 90 T HA 0.028 4.379 4.350 0.001 0.000 0.286 90 T C 1.181 175.888 174.700 0.012 0.000 0.997 90 T CA -0.161 61.965 62.100 0.044 0.000 0.982 90 T CB 0.922 69.871 68.868 0.135 0.000 1.027 90 T HN 0.690 nan 8.240 nan 0.000 0.529 91 K N 0.415 120.773 120.400 -0.070 0.000 2.280 91 K HA -0.049 4.271 4.320 0.001 0.000 0.202 91 K C 2.168 178.752 176.600 -0.027 0.000 1.047 91 K CA 1.183 57.363 56.287 -0.179 0.000 0.942 91 K CB -0.160 31.967 32.500 -0.622 0.000 0.739 91 K HN 0.406 nan 8.250 nan 0.000 0.457 92 S N 0.083 115.857 115.700 0.122 0.000 2.461 92 S HA -0.044 4.427 4.470 0.001 0.000 0.228 92 S C 0.456 174.944 174.600 -0.187 0.000 1.005 92 S CA 0.169 58.431 58.200 0.103 0.000 0.942 92 S CB -0.084 63.251 63.200 0.226 0.000 0.776 92 S HN 0.269 nan 8.310 nan 0.000 0.514 93 F N 3.862 123.617 119.950 -0.326 0.000 2.652 93 F HA 0.119 4.646 4.527 0.001 0.000 0.352 93 F C 1.618 176.975 175.800 -0.740 0.000 1.259 93 F CA -0.392 57.214 58.000 -0.657 0.000 1.249 93 F CB -0.216 38.648 39.000 -0.227 0.000 1.628 93 F HN 0.094 nan 8.300 nan 0.000 0.654 94 T N -1.639 112.254 114.554 -1.100 0.000 3.072 94 T HA -0.055 4.295 4.350 0.001 0.000 0.266 94 T C 0.413 174.905 174.700 -0.347 0.000 1.127 94 T CA 0.429 62.199 62.100 -0.550 0.000 1.107 94 T CB -0.110 68.536 68.868 -0.370 0.000 0.910 94 T HN 0.366 nan 8.240 nan 0.000 0.513 95 D N 1.743 121.882 120.400 -0.435 0.000 2.358 95 D HA 0.254 4.895 4.640 0.001 0.000 0.253 95 D C -2.357 174.032 176.300 0.148 0.000 1.288 95 D CA -1.861 52.135 54.000 -0.006 0.000 0.950 95 D CB 2.173 43.075 40.800 0.170 0.000 1.197 95 D HN 0.046 nan 8.370 nan 0.000 0.550 96 P HA 0.081 nan 4.420 nan 0.000 0.257 96 P C 1.081 178.501 177.300 0.200 0.000 1.325 96 P CA -0.061 63.247 63.100 0.347 0.000 0.850 96 P CB 0.579 32.420 31.700 0.235 0.000 1.324 97 T N 0.494 115.135 114.554 0.145 0.000 2.607 97 T HA -0.120 4.231 4.350 0.001 0.000 0.267 97 T C 1.933 176.692 174.700 0.098 0.000 1.049 97 T CA 1.749 63.907 62.100 0.097 0.000 1.162 97 T CB -0.781 68.130 68.868 0.072 0.000 0.863 97 T HN -0.088 nan 8.240 nan 0.000 0.424 98 V N 1.675 121.654 119.914 0.108 0.000 2.343 98 V HA -0.130 3.991 4.120 0.001 0.000 0.247 98 V C 2.438 178.593 176.094 0.101 0.000 1.051 98 V CA 1.523 63.879 62.300 0.093 0.000 1.036 98 V CB -0.789 31.083 31.823 0.081 0.000 0.654 98 V HN 0.339 nan 8.190 nan 0.000 0.451 99 L N -0.218 121.096 121.223 0.153 0.000 2.042 99 L HA -0.172 4.168 4.340 0.001 0.000 0.210 99 L C 2.193 179.104 176.870 0.069 0.000 1.076 99 L CA 1.946 56.856 54.840 0.118 0.000 0.749 99 L CB -0.566 41.592 42.059 0.164 0.000 0.893 99 L HN 0.211 nan 8.230 nan 0.000 0.432 100 L N -0.849 120.422 121.223 0.080 0.000 2.083 100 L HA -0.224 4.116 4.340 0.001 0.000 0.209 100 L C 2.693 179.596 176.870 0.056 0.000 1.083 100 L CA 1.688 56.564 54.840 0.061 0.000 0.752 100 L CB -0.650 41.444 42.059 0.058 0.000 0.899 100 L HN 0.520 nan 8.230 nan 0.000 0.433 101 Q N 0.159 119.993 119.800 0.057 0.000 2.061 101 Q HA -0.193 4.148 4.340 0.001 0.000 0.204 101 Q C 2.216 178.246 176.000 0.050 0.000 0.984 101 Q CA 2.069 57.904 55.803 0.053 0.000 0.846 101 Q CB 0.050 28.822 28.738 0.057 0.000 0.902 101 Q HN 0.347 nan 8.270 nan 0.000 0.421 102 V N 1.385 121.313 119.914 0.024 0.000 2.453 102 V HA -0.179 3.941 4.120 0.001 0.000 0.247 102 V C 1.870 177.998 176.094 0.058 0.000 1.048 102 V CA 1.793 64.061 62.300 -0.052 0.000 1.049 102 V CB -0.691 31.009 31.823 -0.206 0.000 0.672 102 V HN 0.424 nan 8.190 nan 0.000 0.457 103 N N -0.144 118.601 118.700 0.076 0.000 2.515 103 N HA -0.106 4.634 4.740 0.001 0.000 0.191 103 N C 1.680 177.266 175.510 0.126 0.000 1.182 103 N CA 0.347 53.484 53.050 0.145 0.000 0.879 103 N CB -0.184 38.348 38.487 0.075 0.000 0.984 103 N HN 0.525 nan 8.380 nan 0.000 0.453 104 Q N -1.038 118.814 119.800 0.086 0.000 2.226 104 Q HA -0.131 4.209 4.340 0.001 0.000 0.204 104 Q C 1.346 177.362 176.000 0.027 0.000 0.975 104 Q CA 1.840 57.675 55.803 0.055 0.000 0.866 104 Q CB 0.124 28.888 28.738 0.044 0.000 0.915 104 Q HN 0.616 nan 8.270 nan 0.000 0.440 105 T N -3.230 111.317 114.554 -0.013 0.000 2.988 105 T HA -0.015 4.335 4.350 0.001 0.000 0.240 105 T C 1.486 176.108 174.700 -0.130 0.000 1.014 105 T CA 0.414 62.435 62.100 -0.132 0.000 1.155 105 T CB -0.759 67.929 68.868 -0.300 0.000 0.872 105 T HN 0.262 nan 8.240 nan 0.000 0.440 106 Y N 1.590 121.902 120.300 0.019 0.000 2.274 106 Y HA 0.107 4.657 4.550 0.001 0.000 0.290 106 Y C 1.729 177.636 175.900 0.012 0.000 1.145 106 Y CA 0.662 58.772 58.100 0.017 0.000 1.203 106 Y CB -0.821 37.645 38.460 0.009 0.000 0.984 106 Y HN 0.228 nan 8.280 nan 0.000 0.533 107 Q N 0.288 120.190 119.800 0.170 0.000 2.451 107 Q HA -0.162 4.178 4.340 0.001 0.000 0.305 107 Q C -1.246 174.808 176.000 0.090 0.000 1.345 107 Q CA 0.248 56.113 55.803 0.104 0.000 0.854 107 Q CB -1.496 27.281 28.738 0.065 0.000 1.162 107 Q HN 0.217 nan 8.270 nan 0.000 0.440 108 V N 2.019 121.990 119.914 0.094 0.000 2.555 108 V HA 0.275 4.396 4.120 0.001 0.000 0.286 108 V C -1.765 174.350 176.094 0.035 0.000 1.044 108 V CA -1.147 61.185 62.300 0.054 0.000 1.026 108 V CB 1.134 32.971 31.823 0.025 0.000 0.981 108 V HN 0.343 nan 8.190 nan 0.000 0.480 109 P HA 0.047 nan 4.420 nan 0.000 0.258 109 P C -0.720 176.584 177.300 0.006 0.000 1.172 109 P CA 0.470 63.587 63.100 0.027 0.000 0.762 109 P CB 0.058 31.774 31.700 0.027 0.000 0.764 110 I N 5.184 125.756 120.570 0.003 0.000 2.378 110 I HA 0.302 4.473 4.170 0.001 0.000 0.291 110 I C 0.069 176.166 176.117 -0.033 0.000 0.992 110 I CA -0.572 60.710 61.300 -0.030 0.000 1.154 110 I CB 1.214 39.195 38.000 -0.032 0.000 1.315 110 I HN 0.177 nan 8.210 nan 0.000 0.448 111 L N 5.544 126.734 121.223 -0.055 0.000 2.316 111 L HA 0.436 4.777 4.340 0.001 0.000 0.280 111 L C -0.014 176.807 176.870 -0.081 0.000 1.006 111 L CA -0.868 53.940 54.840 -0.054 0.000 0.836 111 L CB 1.438 43.471 42.059 -0.043 0.000 1.221 111 L HN 0.437 nan 8.230 nan 0.000 0.418 112 K N 1.959 122.314 120.400 -0.075 0.000 2.276 112 K HA 0.458 4.778 4.320 0.001 0.000 0.283 112 K C -0.353 176.179 176.600 -0.113 0.000 1.044 112 K CA 0.084 56.320 56.287 -0.085 0.000 0.944 112 K CB 1.394 33.855 32.500 -0.064 0.000 1.012 112 K HN 0.509 nan 8.250 nan 0.000 0.472 113 T N 1.822 116.297 114.554 -0.133 0.000 2.916 113 T HA 0.274 4.625 4.350 0.001 0.000 0.292 113 T C -0.382 174.173 174.700 -0.242 0.000 1.064 113 T CA -0.661 61.318 62.100 -0.203 0.000 1.011 113 T CB 1.106 69.879 68.868 -0.159 0.000 1.152 113 T HN 0.644 nan 8.240 nan 0.000 0.510 114 D N 0.971 121.140 120.400 -0.384 0.000 2.369 114 D HA 0.239 4.880 4.640 0.001 0.000 0.211 114 D C 0.010 176.098 176.300 -0.354 0.000 1.077 114 D CA -0.001 53.781 54.000 -0.364 0.000 0.842 114 D CB 0.231 40.818 40.800 -0.354 0.000 0.947 114 D HN 0.452 nan 8.370 nan 0.000 0.509 115 F N 0.047 119.854 119.950 -0.238 0.000 2.382 115 F HA 0.269 4.797 4.527 0.001 0.000 0.331 115 F C 0.896 176.557 175.800 -0.232 0.000 1.121 115 F CA -0.799 57.074 58.000 -0.212 0.000 1.183 115 F CB 0.797 39.736 39.000 -0.101 0.000 1.207 115 F HN -0.280 nan 8.300 nan 0.000 0.555 116 F N 0.230 120.314 119.950 0.223 0.000 2.408 116 F HA 0.145 4.673 4.527 0.001 0.000 0.325 116 F C 1.494 177.338 175.800 0.074 0.000 1.082 116 F CA -0.512 57.557 58.000 0.114 0.000 1.032 116 F CB 1.178 40.231 39.000 0.089 0.000 1.259 116 F HN 0.448 nan 8.300 nan 0.000 0.503 117 S N -0.100 115.766 115.700 0.277 0.000 2.372 117 S HA -0.254 4.216 4.470 0.001 0.000 0.227 117 S C 2.196 176.840 174.600 0.072 0.000 1.044 117 S CA 2.209 60.483 58.200 0.125 0.000 1.050 117 S CB -0.732 62.519 63.200 0.086 0.000 0.901 117 S HN 0.894 nan 8.310 nan 0.000 0.447 118 T N 0.632 115.245 114.554 0.097 0.000 2.833 118 T HA -0.065 4.286 4.350 0.001 0.000 0.269 118 T C 1.471 176.219 174.700 0.080 0.000 1.054 118 T CA 1.269 63.401 62.100 0.053 0.000 1.135 118 T CB -0.405 68.511 68.868 0.079 0.000 0.869 118 T HN 0.507 nan 8.240 nan 0.000 0.466 119 E N 1.099 121.379 120.200 0.133 0.000 2.112 119 E HA 0.102 4.453 4.350 0.001 0.000 0.190 119 E C 2.222 178.743 176.600 -0.131 0.000 0.979 119 E CA 0.618 57.053 56.400 0.057 0.000 0.814 119 E CB -0.320 29.337 29.700 -0.071 0.000 0.762 119 E HN 0.462 nan 8.360 nan 0.000 0.460 120 L N 1.511 122.664 121.223 -0.117 0.000 2.127 120 L HA -0.214 4.126 4.340 0.001 0.000 0.211 120 L C 2.696 179.481 176.870 -0.142 0.000 1.089 120 L CA 1.331 56.087 54.840 -0.139 0.000 0.757 120 L CB -0.730 41.300 42.059 -0.047 0.000 0.899 120 L HN 0.202 nan 8.230 nan 0.000 0.434 121 S N -0.196 115.389 115.700 -0.191 0.000 2.400 121 S HA -0.179 4.291 4.470 0.001 0.000 0.232 121 S C 1.765 176.198 174.600 -0.278 0.000 1.025 121 S CA 1.181 59.211 58.200 -0.283 0.000 0.993 121 S CB -0.778 62.150 63.200 -0.453 0.000 0.808 121 S HN 0.389 nan 8.310 nan 0.000 0.478 122 F N 2.602 122.502 119.950 -0.084 0.000 2.270 122 F HA 0.067 4.595 4.527 0.001 0.000 0.295 122 F C 2.930 178.708 175.800 -0.038 0.000 1.087 122 F CA 0.967 58.932 58.000 -0.057 0.000 1.365 122 F CB -0.756 38.197 39.000 -0.079 0.000 1.056 122 F HN 0.387 nan 8.300 nan 0.000 0.506 123 T N -2.156 112.434 114.554 0.061 0.000 3.139 123 T HA -0.013 4.337 4.350 0.001 0.000 0.226 123 T C 1.893 176.651 174.700 0.097 0.000 1.010 123 T CA 0.948 63.090 62.100 0.071 0.000 1.487 123 T CB -0.969 67.775 68.868 -0.206 0.000 1.204 123 T HN -0.061 nan 8.240 nan 0.000 0.437 124 V N 2.510 122.284 119.914 -0.234 0.000 2.287 124 V HA -0.164 3.957 4.120 0.001 0.000 0.248 124 V C 2.921 179.070 176.094 0.092 0.000 1.053 124 V CA 2.173 64.358 62.300 -0.192 0.000 1.027 124 V CB -0.996 30.648 31.823 -0.298 0.000 0.646 124 V HN 0.562 nan 8.190 nan 0.000 0.447 125 E N 0.127 120.339 120.200 0.020 0.000 2.058 125 E HA -0.212 4.138 4.350 0.001 0.000 0.194 125 E C 2.315 178.955 176.600 0.066 0.000 0.997 125 E CA 1.949 58.363 56.400 0.024 0.000 0.801 125 E CB -0.417 29.258 29.700 -0.041 0.000 0.746 125 E HN 0.609 nan 8.360 nan 0.000 0.450 126 T N 0.794 115.401 114.554 0.088 0.000 2.684 126 T HA -0.228 4.123 4.350 0.001 0.000 0.267 126 T C 1.643 176.427 174.700 0.141 0.000 1.036 126 T CA 1.627 63.788 62.100 0.101 0.000 1.148 126 T CB -0.537 68.409 68.868 0.131 0.000 0.863 126 T HN 0.279 nan 8.240 nan 0.000 0.436 127 Y N 1.815 122.200 120.300 0.142 0.000 2.070 127 Y HA -0.151 4.399 4.550 0.001 0.000 0.280 127 Y C 2.083 178.055 175.900 0.120 0.000 1.148 127 Y CA 0.960 59.153 58.100 0.155 0.000 1.125 127 Y CB -0.681 37.978 38.460 0.332 0.000 0.975 127 Y HN 0.166 nan 8.280 nan 0.000 0.492 128 I N 0.543 121.153 120.570 0.067 0.000 2.091 128 I HA -0.445 3.726 4.170 0.001 0.000 0.239 128 I C 1.947 178.099 176.117 0.058 0.000 1.061 128 I CA 2.119 63.432 61.300 0.022 0.000 1.317 128 I CB -0.677 37.411 38.000 0.146 0.000 1.031 128 I HN 0.316 nan 8.210 nan 0.000 0.401 129 N N 0.655 119.377 118.700 0.036 0.000 2.149 129 N HA -0.193 4.548 4.740 0.001 0.000 0.188 129 N C 1.700 177.209 175.510 -0.002 0.000 1.019 129 N CA 1.249 54.320 53.050 0.035 0.000 0.857 129 N CB -0.216 38.271 38.487 0.000 0.000 0.997 129 N HN 0.406 nan 8.380 nan 0.000 0.426 130 E N 0.107 120.245 120.200 -0.103 0.000 2.077 130 E HA -0.168 4.183 4.350 0.001 0.000 0.193 130 E C 1.608 178.022 176.600 -0.309 0.000 0.989 130 E CA 0.813 57.076 56.400 -0.229 0.000 0.800 130 E CB -0.012 29.543 29.700 -0.241 0.000 0.746 130 E HN 0.362 nan 8.360 nan 0.000 0.452 131 Q N -0.544 119.046 119.800 -0.350 0.000 2.291 131 Q HA -0.094 4.246 4.340 0.001 0.000 0.205 131 Q C 1.529 177.341 176.000 -0.314 0.000 0.970 131 Q CA 1.041 56.608 55.803 -0.393 0.000 0.876 131 Q CB -0.061 28.356 28.738 -0.535 0.000 0.935 131 Q HN 0.336 nan 8.270 nan 0.000 0.455 132 F N 0.198 120.029 119.950 -0.198 0.000 2.776 132 F HA 0.246 4.774 4.527 0.001 0.000 0.300 132 F C 1.097 176.837 175.800 -0.100 0.000 1.116 132 F CA -0.309 57.617 58.000 -0.123 0.000 1.375 132 F CB 0.195 39.142 39.000 -0.089 0.000 1.109 132 F HN -0.172 nan 8.300 nan 0.000 0.585 133 A N 0.301 123.131 122.820 0.017 0.000 2.445 133 A HA 0.341 4.661 4.320 0.001 0.000 0.242 133 A C 0.434 178.019 177.584 0.000 0.000 1.075 133 A CA -0.137 51.910 52.037 0.016 0.000 0.777 133 A CB -0.139 18.847 19.000 -0.024 0.000 1.013 133 A HN 0.124 nan 8.150 nan 0.000 0.493 134 T N 1.944 116.535 114.554 0.062 0.000 2.814 134 T HA 0.396 4.747 4.350 0.001 0.000 0.297 134 T C -0.063 174.691 174.700 0.090 0.000 0.956 134 T CA -0.140 61.993 62.100 0.055 0.000 1.123 134 T CB 0.551 69.457 68.868 0.063 0.000 0.902 134 T HN 0.387 nan 8.240 nan 0.000 0.528 135 V N 3.194 123.141 119.914 0.055 0.000 2.347 135 V HA 0.633 4.753 4.120 0.001 0.000 0.280 135 V C 0.328 176.461 176.094 0.065 0.000 1.021 135 V CA -0.890 61.464 62.300 0.090 0.000 0.847 135 V CB 0.841 32.689 31.823 0.041 0.000 0.990 135 V HN 1.073 nan 8.190 nan 0.000 0.444 136 A N 5.493 128.359 122.820 0.076 0.000 2.317 136 A HA 0.758 5.079 4.320 0.001 0.000 0.327 136 A C -0.234 177.361 177.584 0.019 0.000 1.178 136 A CA -0.733 51.327 52.037 0.038 0.000 0.817 136 A CB 0.937 19.958 19.000 0.035 0.000 1.189 136 A HN 0.698 nan 8.150 nan 0.000 0.489 137 Q N 1.539 121.332 119.800 -0.011 0.000 2.261 137 Q HA 0.636 4.976 4.340 0.001 0.000 0.252 137 Q C -0.256 175.690 176.000 -0.089 0.000 0.915 137 Q CA -0.072 55.702 55.803 -0.049 0.000 0.915 137 Q CB 1.598 30.297 28.738 -0.065 0.000 1.204 137 Q HN 0.809 nan 8.270 nan 0.000 0.421 138 I N -2.721 117.773 120.570 -0.127 0.000 3.263 138 I HA 0.475 4.645 4.170 0.001 0.000 0.314 138 I C -0.857 175.131 176.117 -0.216 0.000 1.269 138 I CA -1.170 60.041 61.300 -0.150 0.000 0.942 138 I CB 2.262 40.241 38.000 -0.035 0.000 1.305 138 I HN 0.386 nan 8.210 nan 0.000 0.474 139 H N 0.700 119.786 119.070 0.027 0.000 2.508 139 H HA 0.876 5.433 4.556 0.001 0.000 0.344 139 H C 0.289 175.635 175.328 0.030 0.000 1.192 139 H CA 0.357 56.422 56.048 0.029 0.000 1.290 139 H CB 1.732 31.512 29.762 0.029 0.000 1.571 139 H HN 1.108 nan 8.280 nan 0.000 0.555 140 G N -0.464 108.445 108.800 0.182 0.000 2.347 140 G HA2 0.079 4.040 3.960 0.001 0.000 0.341 140 G HA3 0.079 4.040 3.960 0.001 0.000 0.341 140 G C -1.845 173.112 174.900 0.094 0.000 1.287 140 G CA -0.556 44.608 45.100 0.107 0.000 0.984 140 G HN 0.512 nan 8.290 nan 0.000 0.526 141 V N 0.409 120.368 119.914 0.074 0.000 2.531 141 V HA 0.679 4.799 4.120 0.001 0.000 0.301 141 V C 0.142 176.265 176.094 0.048 0.000 1.034 141 V CA -0.642 61.717 62.300 0.099 0.000 0.865 141 V CB 1.511 33.404 31.823 0.117 0.000 0.995 141 V HN 0.715 nan 8.190 nan 0.000 0.424 142 L N 6.034 127.263 121.223 0.011 0.000 2.296 142 L HA 0.708 5.049 4.340 0.001 0.000 0.286 142 L C -0.876 175.970 176.870 -0.040 0.000 1.023 142 L CA -0.266 54.544 54.840 -0.049 0.000 0.812 142 L CB 1.510 43.509 42.059 -0.101 0.000 1.223 142 L HN 0.474 nan 8.230 nan 0.000 0.421 143 L N 2.933 124.138 121.223 -0.031 0.000 2.415 143 L HA 0.519 4.860 4.340 0.001 0.000 0.256 143 L C -0.681 176.157 176.870 -0.054 0.000 1.010 143 L CA -0.493 54.342 54.840 -0.007 0.000 0.826 143 L CB 2.418 44.483 42.059 0.010 0.000 1.405 143 L HN 0.452 nan 8.230 nan 0.000 0.410 144 E N 1.007 121.187 120.200 -0.032 0.000 2.145 144 E HA 0.592 4.943 4.350 0.001 0.000 0.262 144 E C -1.814 174.763 176.600 -0.038 0.000 0.883 144 E CA -0.543 55.834 56.400 -0.038 0.000 0.748 144 E CB 1.665 31.360 29.700 -0.009 0.000 1.140 144 E HN 0.361 nan 8.360 nan 0.000 0.417 145 V N 6.109 125.956 119.914 -0.113 0.000 2.409 145 V HA 0.307 4.427 4.120 0.001 0.000 0.291 145 V C -0.007 176.075 176.094 -0.019 0.000 1.020 145 V CA -0.538 61.592 62.300 -0.282 0.000 0.848 145 V CB 0.465 31.942 31.823 -0.576 0.000 0.990 145 V HN 0.924 nan 8.190 nan 0.000 0.430 146 F N 3.564 123.643 119.950 0.215 0.000 3.090 146 F HA -0.243 4.284 4.527 0.001 0.000 0.282 146 F C 1.679 177.522 175.800 0.070 0.000 0.923 146 F CA 0.897 58.979 58.000 0.137 0.000 0.977 146 F CB -1.169 37.885 39.000 0.089 0.000 0.954 146 F HN 0.958 nan 8.300 nan 0.000 0.695 147 G N -0.807 108.098 108.800 0.175 0.000 2.155 147 G HA2 -0.216 3.745 3.960 0.001 0.000 0.257 147 G HA3 -0.216 3.745 3.960 0.001 0.000 0.257 147 G C -0.164 174.777 174.900 0.069 0.000 0.983 147 G CA 0.098 45.264 45.100 0.110 0.000 0.676 147 G HN 0.677 nan 8.290 nan 0.000 0.528 148 V N 0.454 120.393 119.914 0.041 0.000 2.495 148 V HA 0.741 4.862 4.120 0.001 0.000 0.298 148 V C 1.030 177.058 176.094 -0.109 0.000 1.031 148 V CA -0.269 62.007 62.300 -0.041 0.000 0.871 148 V CB 1.745 33.523 31.823 -0.075 0.000 0.988 148 V HN 0.722 nan 8.190 nan 0.000 0.432 149 G N 3.598 112.316 108.800 -0.136 0.000 2.361 149 G HA2 0.464 4.425 3.960 0.001 0.000 0.260 149 G HA3 0.464 4.425 3.960 0.001 0.000 0.260 149 G C -0.673 174.116 174.900 -0.186 0.000 1.261 149 G CA -0.042 44.970 45.100 -0.146 0.000 0.897 149 G HN 0.542 nan 8.290 nan 0.000 0.499 150 V N 3.920 123.741 119.914 -0.156 0.000 2.487 150 V HA 0.371 4.491 4.120 0.001 0.000 0.298 150 V C -0.416 175.615 176.094 -0.104 0.000 1.028 150 V CA -0.849 61.356 62.300 -0.157 0.000 0.860 150 V CB 1.666 33.385 31.823 -0.173 0.000 0.991 150 V HN 0.698 nan 8.190 nan 0.000 0.427 151 L N 6.419 127.591 121.223 -0.084 0.000 2.280 151 L HA 0.630 4.970 4.340 0.001 0.000 0.287 151 L C -0.945 175.913 176.870 -0.021 0.000 1.023 151 L CA -0.101 54.715 54.840 -0.040 0.000 0.819 151 L CB 1.113 43.158 42.059 -0.024 0.000 1.212 151 L HN 0.499 nan 8.230 nan 0.000 0.420 152 L N 5.352 126.570 121.223 -0.009 0.000 2.257 152 L HA 0.597 4.937 4.340 0.001 0.000 0.290 152 L C 0.624 177.512 176.870 0.030 0.000 1.044 152 L CA 0.254 55.093 54.840 -0.002 0.000 0.810 152 L CB 1.268 43.324 42.059 -0.005 0.000 1.193 152 L HN 0.867 nan 8.230 nan 0.000 0.425 153 T N 0.125 114.705 114.554 0.043 0.000 2.919 153 T HA 1.015 5.366 4.350 0.001 0.000 0.282 153 T C 0.044 174.779 174.700 0.058 0.000 1.020 153 T CA -0.325 61.816 62.100 0.069 0.000 0.994 153 T CB 2.091 71.021 68.868 0.103 0.000 1.180 153 T HN 0.928 nan 8.240 nan 0.000 0.566 154 G N -0.029 108.807 108.800 0.061 0.000 2.369 154 G HA2 0.273 4.234 3.960 0.001 0.000 0.307 154 G HA3 0.273 4.234 3.960 0.001 0.000 0.307 154 G C -1.305 173.611 174.900 0.027 0.000 1.327 154 G CA -1.234 43.894 45.100 0.047 0.000 0.963 154 G HN 0.804 nan 8.290 nan 0.000 0.590 155 R N -0.286 120.225 120.500 0.018 0.000 2.641 155 R HA 0.503 4.844 4.340 0.001 0.000 0.269 155 R C 0.736 177.028 176.300 -0.014 0.000 1.074 155 R CA 0.124 56.223 56.100 -0.002 0.000 1.133 155 R CB 1.076 31.377 30.300 0.002 0.000 1.029 155 R HN 0.511 nan 8.270 nan 0.000 0.488 156 S N -0.059 115.619 115.700 -0.036 0.000 2.565 156 S HA 0.337 4.807 4.470 0.001 0.000 0.276 156 S C 1.060 175.646 174.600 -0.023 0.000 1.326 156 S CA 0.773 58.949 58.200 -0.040 0.000 1.045 156 S CB 0.812 63.969 63.200 -0.070 0.000 0.918 156 S HN 0.798 nan 8.310 nan 0.000 0.505 157 G N 3.456 112.245 108.800 -0.017 0.000 2.195 157 G HA2 -0.251 3.710 3.960 0.001 0.000 0.246 157 G HA3 -0.251 3.710 3.960 0.001 0.000 0.246 157 G C 0.714 175.608 174.900 -0.009 0.000 0.984 157 G CA 0.360 45.452 45.100 -0.013 0.000 0.633 157 G HN 1.135 nan 8.290 nan 0.000 0.525 158 I N -2.210 118.356 120.570 -0.007 0.000 2.761 158 I HA 0.480 4.651 4.170 0.001 0.000 0.261 158 I C 1.726 177.838 176.117 -0.009 0.000 1.198 158 I CA 1.323 62.620 61.300 -0.004 0.000 1.482 158 I CB 0.025 38.027 38.000 0.003 0.000 1.100 158 I HN 1.190 nan 8.210 nan 0.000 0.445 159 G N 1.356 110.148 108.800 -0.013 0.000 2.200 159 G HA2 -0.171 3.789 3.960 0.001 0.000 0.145 159 G HA3 -0.171 3.789 3.960 0.001 0.000 0.145 159 G C 0.666 175.550 174.900 -0.026 0.000 1.021 159 G CA 0.084 45.172 45.100 -0.021 0.000 0.720 159 G HN 0.332 nan 8.290 nan 0.000 0.494 160 K N 0.798 121.189 120.400 -0.015 0.000 2.044 160 K HA -0.087 4.233 4.320 0.001 0.000 0.210 160 K C 2.635 179.223 176.600 -0.021 0.000 1.049 160 K CA 1.904 58.184 56.287 -0.011 0.000 0.927 160 K CB -0.225 32.281 32.500 0.010 0.000 0.713 160 K HN 0.312 nan 8.250 nan 0.000 0.443 161 S N 1.283 116.969 115.700 -0.023 0.000 2.348 161 S HA -0.155 4.315 4.470 0.001 0.000 0.221 161 S C 1.837 176.372 174.600 -0.109 0.000 1.033 161 S CA 1.521 59.688 58.200 -0.056 0.000 1.010 161 S CB -0.261 62.911 63.200 -0.045 0.000 0.891 161 S HN 0.283 nan 8.310 nan 0.000 0.442 162 E N 0.492 120.641 120.200 -0.085 0.000 2.160 162 E HA -0.134 4.217 4.350 0.001 0.000 0.195 162 E C 2.171 178.705 176.600 -0.111 0.000 0.991 162 E CA 0.810 57.153 56.400 -0.096 0.000 0.810 162 E CB -0.648 29.015 29.700 -0.062 0.000 0.742 162 E HN 0.563 nan 8.360 nan 0.000 0.466 163 C N 0.348 119.594 119.300 -0.090 0.000 2.429 163 C HA -0.060 4.401 4.460 0.001 0.000 0.277 163 C C 2.758 177.679 174.990 -0.114 0.000 1.262 163 C CA 1.155 60.120 59.018 -0.089 0.000 1.733 163 C CB -1.088 26.611 27.740 -0.067 0.000 2.010 163 C HN 0.501 nan 8.230 nan 0.000 0.483 164 A N 0.065 122.808 122.820 -0.128 0.000 1.940 164 A HA -0.088 4.232 4.320 0.001 0.000 0.219 164 A C 1.976 179.414 177.584 -0.244 0.000 1.176 164 A CA 1.729 53.672 52.037 -0.157 0.000 0.631 164 A CB -0.607 18.266 19.000 -0.211 0.000 0.814 164 A HN 0.551 nan 8.150 nan 0.000 0.446 165 L N 0.167 121.218 121.223 -0.287 0.000 2.056 165 L HA -0.136 4.205 4.340 0.001 0.000 0.207 165 L C 1.754 178.435 176.870 -0.314 0.000 1.078 165 L CA 2.084 56.703 54.840 -0.369 0.000 0.749 165 L CB -0.855 41.003 42.059 -0.335 0.000 0.901 165 L HN 0.356 nan 8.230 nan 0.000 0.433 166 D N -1.015 119.265 120.400 -0.200 0.000 2.149 166 D HA -0.124 4.516 4.640 0.001 0.000 0.201 166 D C 2.422 178.654 176.300 -0.113 0.000 0.972 166 D CA 0.840 54.752 54.000 -0.146 0.000 0.835 166 D CB -0.178 40.563 40.800 -0.098 0.000 0.966 166 D HN 0.222 nan 8.370 nan 0.000 0.476 167 L N 0.042 121.209 121.223 -0.093 0.000 2.017 167 L HA -0.148 4.192 4.340 0.001 0.000 0.208 167 L C 2.206 179.072 176.870 -0.006 0.000 1.073 167 L CA 0.530 55.366 54.840 -0.006 0.000 0.745 167 L CB -0.315 41.720 42.059 -0.040 0.000 0.894 167 L HN -0.019 nan 8.230 nan 0.000 0.432 168 I N 0.534 121.048 120.570 -0.094 0.000 2.194 168 I HA -0.316 3.855 4.170 0.001 0.000 0.246 168 I C 1.855 177.887 176.117 -0.142 0.000 1.093 168 I CA 1.618 62.850 61.300 -0.112 0.000 1.355 168 I CB -0.639 37.245 38.000 -0.193 0.000 1.046 168 I HN 0.257 nan 8.210 nan 0.000 0.413 169 N N -0.077 118.511 118.700 -0.187 0.000 2.550 169 N HA -0.076 4.664 4.740 0.001 0.000 0.186 169 N C 1.169 176.609 175.510 -0.117 0.000 1.110 169 N CA 0.463 53.425 53.050 -0.148 0.000 0.912 169 N CB 0.061 38.449 38.487 -0.165 0.000 0.968 169 N HN 0.163 nan 8.380 nan 0.000 0.448 170 K N 0.145 120.465 120.400 -0.134 0.000 2.404 170 K HA 0.194 4.515 4.320 0.001 0.000 0.194 170 K C -0.116 176.273 176.600 -0.352 0.000 1.023 170 K CA 0.057 56.233 56.287 -0.185 0.000 1.094 170 K CB 0.077 32.502 32.500 -0.124 0.000 0.841 170 K HN 0.228 nan 8.250 nan 0.000 0.523 171 N N 0.139 118.673 118.700 -0.277 0.000 2.999 171 N HA -0.150 4.591 4.740 0.001 0.000 0.242 171 N C -0.533 174.777 175.510 -0.333 0.000 1.016 171 N CA 0.198 53.089 53.050 -0.265 0.000 0.894 171 N CB -0.909 37.436 38.487 -0.236 0.000 1.113 171 N HN 0.372 nan 8.380 nan 0.000 0.555 172 H N -0.089 118.892 119.070 -0.149 0.000 2.505 172 H HA 0.491 5.047 4.556 0.001 0.000 0.358 172 H C -0.078 175.208 175.328 -0.070 0.000 1.304 172 H CA -0.180 55.773 56.048 -0.157 0.000 1.393 172 H CB 0.632 30.265 29.762 -0.215 0.000 1.591 172 H HN -0.093 nan 8.280 nan 0.000 0.595 173 L N 1.333 122.617 121.223 0.103 0.000 2.317 173 L HA 0.216 4.556 4.340 0.001 0.000 0.281 173 L C -0.800 176.151 176.870 0.135 0.000 1.024 173 L CA -0.429 54.464 54.840 0.088 0.000 0.810 173 L CB 0.556 42.643 42.059 0.047 0.000 1.240 173 L HN 0.427 nan 8.230 nan 0.000 0.427 174 F N 2.980 122.920 119.950 -0.017 0.000 2.408 174 F HA 0.487 5.015 4.527 0.001 0.000 0.344 174 F C 0.502 176.294 175.800 -0.013 0.000 1.112 174 F CA -0.354 57.633 58.000 -0.023 0.000 1.096 174 F CB 1.226 40.211 39.000 -0.025 0.000 1.129 174 F HN 0.239 nan 8.300 nan 0.000 0.486 175 V N 3.967 123.503 119.914 -0.630 0.000 2.908 175 V HA 0.507 4.627 4.120 0.001 0.000 0.240 175 V C 0.876 176.492 176.094 -0.797 0.000 1.117 175 V CA 0.567 62.543 62.300 -0.540 0.000 1.133 175 V CB -0.084 31.582 31.823 -0.262 0.000 0.857 175 V HN 0.987 nan 8.190 nan 0.000 0.478 176 G N -0.548 107.634 108.800 -1.031 0.000 2.519 176 G HA2 0.488 4.448 3.960 0.001 0.000 0.292 176 G HA3 0.488 4.448 3.960 0.001 0.000 0.292 176 G C -2.648 172.144 174.900 -0.181 0.000 1.507 176 G CA -0.274 44.447 45.100 -0.631 0.000 0.806 176 G HN -0.044 nan 8.290 nan 0.000 0.523 177 D N 0.307 120.788 120.400 0.135 0.000 2.757 177 D HA 0.529 5.170 4.640 0.001 0.000 0.249 177 D C 0.627 177.031 176.300 0.174 0.000 1.168 177 D CA 0.381 54.541 54.000 0.268 0.000 0.870 177 D CB 2.290 43.346 40.800 0.427 0.000 1.411 177 D HN 0.490 nan 8.370 nan 0.000 0.525 178 D N 2.597 123.092 120.400 0.159 0.000 4.286 178 D HA -0.275 4.366 4.640 0.001 0.000 0.203 178 D C -0.083 176.328 176.300 0.186 0.000 1.071 178 D CA 2.259 56.379 54.000 0.199 0.000 2.291 178 D CB -1.159 39.748 40.800 0.177 0.000 1.164 178 D HN 0.490 nan 8.370 nan 0.000 0.407 179 A N 0.987 123.877 122.820 0.117 0.000 2.922 179 A HA 0.524 4.845 4.320 0.001 0.000 0.298 179 A C 0.703 178.295 177.584 0.012 0.000 1.588 179 A CA 0.031 52.092 52.037 0.040 0.000 1.288 179 A CB -1.040 17.991 19.000 0.051 0.000 1.130 179 A HN 0.487 nan 8.150 nan 0.000 0.557 180 I N -1.269 119.293 120.570 -0.014 0.000 2.982 180 I HA 0.883 5.053 4.170 0.001 0.000 0.312 180 I C -0.311 175.793 176.117 -0.022 0.000 1.041 180 I CA -1.059 60.232 61.300 -0.015 0.000 1.053 180 I CB 2.156 40.148 38.000 -0.014 0.000 1.248 180 I HN 0.551 nan 8.210 nan 0.000 0.471 181 E N 3.046 123.248 120.200 0.003 0.000 2.366 181 E HA 0.677 5.028 4.350 0.001 0.000 0.278 181 E C -1.326 175.306 176.600 0.054 0.000 0.923 181 E CA -0.939 55.478 56.400 0.027 0.000 0.761 181 E CB 2.810 32.539 29.700 0.047 0.000 1.231 181 E HN 0.797 nan 8.360 nan 0.000 0.443 182 I N -1.024 119.584 120.570 0.063 0.000 3.108 182 I HA 0.789 4.960 4.170 0.001 0.000 0.312 182 I C -1.344 174.874 176.117 0.168 0.000 1.095 182 I CA -1.393 59.933 61.300 0.044 0.000 1.000 182 I CB 1.950 39.944 38.000 -0.009 0.000 1.229 182 I HN 0.750 nan 8.210 nan 0.000 0.454 183 Y N 0.252 120.613 120.300 0.102 0.000 2.521 183 Y HA 0.611 5.162 4.550 0.001 0.000 0.328 183 Y C -1.324 174.683 175.900 0.179 0.000 1.151 183 Y CA -1.264 56.900 58.100 0.107 0.000 1.054 183 Y CB 0.919 39.425 38.460 0.077 0.000 1.338 183 Y HN 0.886 nan 8.280 nan 0.000 0.453 184 R N 3.417 124.111 120.500 0.323 0.000 2.457 184 R HA 0.805 5.145 4.340 0.001 0.000 0.284 184 R C -1.749 174.758 176.300 0.345 0.000 1.024 184 R CA -0.758 55.505 56.100 0.271 0.000 1.025 184 R CB 0.948 31.343 30.300 0.159 0.000 1.063 184 R HN 0.971 nan 8.270 nan 0.000 0.493 185 L N 5.199 126.627 121.223 0.342 0.000 2.518 185 L HA 0.319 4.659 4.340 0.001 0.000 0.262 185 L C 0.567 177.569 176.870 0.219 0.000 0.982 185 L CA -0.079 54.925 54.840 0.273 0.000 0.873 185 L CB 1.663 43.884 42.059 0.271 0.000 1.198 185 L HN 1.157 nan 8.230 nan 0.000 0.427 186 G N 3.579 112.463 108.800 0.140 0.000 2.574 186 G HA2 -0.402 3.559 3.960 0.001 0.000 0.301 186 G HA3 -0.402 3.559 3.960 0.001 0.000 0.301 186 G C 0.402 175.364 174.900 0.102 0.000 1.166 186 G CA 0.758 45.922 45.100 0.105 0.000 0.971 186 G HN 0.833 nan 8.290 nan 0.000 0.542 187 N N 0.926 119.686 118.700 0.100 0.000 2.214 187 N HA 0.314 5.054 4.740 0.001 0.000 0.214 187 N C 0.646 176.199 175.510 0.072 0.000 1.132 187 N CA 0.229 53.325 53.050 0.078 0.000 0.856 187 N CB 0.410 38.936 38.487 0.065 0.000 1.020 187 N HN 0.738 nan 8.380 nan 0.000 0.509 188 R N -0.163 120.401 120.500 0.106 0.000 2.664 188 R HA 0.540 4.880 4.340 0.001 0.000 0.286 188 R C -1.229 175.050 176.300 -0.036 0.000 0.967 188 R CA -0.919 55.193 56.100 0.021 0.000 0.933 188 R CB 1.731 32.083 30.300 0.087 0.000 1.146 188 R HN 0.048 nan 8.270 nan 0.000 0.468 189 L N 2.220 123.259 121.223 -0.307 0.000 2.334 189 L HA 0.602 4.943 4.340 0.001 0.000 0.276 189 L C -1.536 174.868 176.870 -0.775 0.000 1.014 189 L CA -0.224 54.430 54.840 -0.310 0.000 0.815 189 L CB 1.121 43.071 42.059 -0.182 0.000 1.268 189 L HN 0.449 nan 8.230 nan 0.000 0.428 190 F N 1.971 121.688 119.950 -0.388 0.000 2.577 190 F HA 0.863 5.390 4.527 0.001 0.000 0.318 190 F C 0.613 176.115 175.800 -0.498 0.000 1.065 190 F CA -0.501 57.180 58.000 -0.532 0.000 0.929 190 F CB 2.356 40.801 39.000 -0.925 0.000 1.237 190 F HN 0.542 nan 8.300 nan 0.000 0.468 191 G N 1.028 109.734 108.800 -0.156 0.000 2.690 191 G HA2 0.793 4.753 3.960 0.001 0.000 0.293 191 G HA3 0.793 4.753 3.960 0.001 0.000 0.293 191 G C -1.868 173.020 174.900 -0.021 0.000 1.399 191 G CA -0.981 44.068 45.100 -0.085 0.000 0.890 191 G HN 0.828 nan 8.290 nan 0.000 0.485 192 R N -0.899 119.601 120.500 0.001 0.000 2.741 192 R HA 0.748 5.088 4.340 0.001 0.000 0.274 192 R C -0.814 175.470 176.300 -0.026 0.000 1.029 192 R CA -0.702 55.395 56.100 -0.005 0.000 0.880 192 R CB 0.832 31.168 30.300 0.060 0.000 1.264 192 R HN 1.173 nan 8.270 nan 0.000 0.465 193 A N 1.311 124.097 122.820 -0.056 0.000 2.371 193 A HA 0.284 4.604 4.320 0.001 0.000 0.257 193 A C -0.160 177.426 177.584 0.002 0.000 1.089 193 A CA -0.422 51.587 52.037 -0.046 0.000 0.794 193 A CB 0.484 19.437 19.000 -0.078 0.000 1.029 193 A HN 0.643 nan 8.150 nan 0.000 0.488 194 Q N 0.053 119.861 119.800 0.014 0.000 2.373 194 Q HA 0.053 4.394 4.340 0.001 0.000 0.255 194 Q C 0.941 176.963 176.000 0.036 0.000 0.980 194 Q CA -0.021 55.796 55.803 0.023 0.000 0.882 194 Q CB 0.813 29.561 28.738 0.017 0.000 1.249 194 Q HN 0.926 nan 8.270 nan 0.000 0.438 195 E N 1.085 121.306 120.200 0.034 0.000 2.171 195 E HA -0.228 4.122 4.350 0.001 0.000 0.197 195 E C 1.454 178.090 176.600 0.059 0.000 0.997 195 E CA 1.673 58.099 56.400 0.044 0.000 0.810 195 E CB 0.124 29.842 29.700 0.030 0.000 0.738 195 E HN 0.624 nan 8.360 nan 0.000 0.467 196 V N -2.329 117.612 119.914 0.044 0.000 2.970 196 V HA 0.064 4.184 4.120 0.001 0.000 0.260 196 V C 1.889 178.023 176.094 0.066 0.000 1.100 196 V CA 1.355 63.677 62.300 0.036 0.000 1.122 196 V CB -0.062 31.769 31.823 0.013 0.000 0.721 196 V HN 0.303 nan 8.190 nan 0.000 0.483 197 A N -0.949 121.931 122.820 0.099 0.000 1.973 197 A HA 0.235 4.555 4.320 0.001 0.000 0.210 197 A C 1.545 179.284 177.584 0.258 0.000 1.200 197 A CA 0.833 52.966 52.037 0.159 0.000 0.707 197 A CB -0.099 18.968 19.000 0.111 0.000 0.862 197 A HN 0.529 nan 8.150 nan 0.000 0.461 198 K N -1.404 119.094 120.400 0.164 0.000 1.888 198 K HA -0.237 4.084 4.320 0.001 0.000 0.114 198 K C -0.049 176.588 176.600 0.061 0.000 1.252 198 K CA 1.816 58.173 56.287 0.117 0.000 0.446 198 K CB -0.729 31.880 32.500 0.182 0.000 0.566 198 K HN 0.223 nan 8.250 nan 0.000 0.937 199 K N 0.898 121.289 120.400 -0.015 0.000 2.493 199 K HA 0.232 4.552 4.320 0.001 0.000 0.207 199 K C -0.113 176.489 176.600 0.003 0.000 1.033 199 K CA 0.245 56.536 56.287 0.008 0.000 1.161 199 K CB -0.155 32.330 32.500 -0.026 0.000 0.873 199 K HN 0.154 nan 8.250 nan 0.000 0.491 200 F N 0.960 120.991 119.950 0.135 0.000 2.389 200 F HA 0.359 4.887 4.527 0.001 0.000 0.337 200 F C 0.678 176.543 175.800 0.108 0.000 1.112 200 F CA -0.354 57.697 58.000 0.086 0.000 1.192 200 F CB 0.839 39.869 39.000 0.050 0.000 1.185 200 F HN -0.140 nan 8.300 nan 0.000 0.552 201 M N 2.507 122.227 119.600 0.201 0.000 2.421 201 M HA 0.320 4.801 4.480 0.001 0.000 0.287 201 M C -1.633 174.685 176.300 0.030 0.000 1.183 201 M CA -0.524 54.833 55.300 0.096 0.000 0.916 201 M CB 2.206 34.780 32.600 -0.043 0.000 1.701 201 M HN 0.713 nan 8.290 nan 0.000 0.470 202 E N 4.301 124.519 120.200 0.031 0.000 2.175 202 E HA 0.482 4.832 4.350 0.001 0.000 0.278 202 E C -1.567 175.023 176.600 -0.017 0.000 0.969 202 E CA -0.660 55.745 56.400 0.008 0.000 0.796 202 E CB 1.165 30.878 29.700 0.021 0.000 1.104 202 E HN 0.578 nan 8.360 nan 0.000 0.395 203 I N 4.929 125.484 120.570 -0.026 0.000 2.410 203 I HA 0.285 4.456 4.170 0.001 0.000 0.286 203 I C 0.253 176.365 176.117 -0.008 0.000 1.009 203 I CA -0.661 60.624 61.300 -0.026 0.000 1.111 203 I CB 1.235 39.213 38.000 -0.037 0.000 1.262 203 I HN 0.623 nan 8.210 nan 0.000 0.443 204 R N 3.542 124.038 120.500 -0.006 0.000 2.583 204 R HA 0.193 4.533 4.340 0.001 0.000 0.274 204 R C 1.223 177.526 176.300 0.006 0.000 0.998 204 R CA 1.017 57.117 56.100 -0.000 0.000 1.081 204 R CB 0.112 30.410 30.300 -0.002 0.000 0.940 204 R HN 0.987 nan 8.270 nan 0.000 0.413 205 G N 1.532 110.337 108.800 0.009 0.000 2.184 205 G HA2 -0.279 3.681 3.960 0.001 0.000 0.264 205 G HA3 -0.279 3.681 3.960 0.001 0.000 0.264 205 G C 0.283 175.196 174.900 0.022 0.000 0.975 205 G CA 0.338 45.447 45.100 0.014 0.000 0.642 205 G HN 0.510 nan 8.290 nan 0.000 0.536 206 L N -0.948 120.289 121.223 0.024 0.000 2.678 206 L HA 0.655 4.996 4.340 0.001 0.000 0.211 206 L C 1.748 178.641 176.870 0.038 0.000 1.043 206 L CA 2.482 57.345 54.840 0.039 0.000 0.881 206 L CB 0.287 42.373 42.059 0.044 0.000 1.361 206 L HN 1.632 nan 8.230 nan 0.000 0.484 207 G N -0.178 108.635 108.800 0.022 0.000 2.418 207 G HA2 -0.095 3.865 3.960 0.001 0.000 0.206 207 G HA3 -0.095 3.865 3.960 0.001 0.000 0.206 207 G C -0.731 174.178 174.900 0.015 0.000 1.202 207 G CA -0.402 44.711 45.100 0.021 0.000 1.061 207 G HN -0.029 nan 8.290 nan 0.000 0.563 208 I N 2.135 122.723 120.570 0.030 0.000 2.416 208 I HA 0.523 4.694 4.170 0.001 0.000 0.288 208 I C 1.061 177.206 176.117 0.046 0.000 1.051 208 I CA -0.091 61.238 61.300 0.047 0.000 1.375 208 I CB 0.087 38.118 38.000 0.052 0.000 1.407 208 I HN 0.749 nan 8.210 nan 0.000 0.516 209 I N 3.777 124.310 120.570 -0.061 0.000 3.002 209 I HA 0.604 4.774 4.170 0.001 0.000 0.310 209 I C -0.465 175.521 176.117 -0.218 0.000 1.087 209 I CA -0.883 60.192 61.300 -0.375 0.000 1.017 209 I CB 2.409 39.695 38.000 -1.189 0.000 1.226 209 I HN 0.360 nan 8.210 nan 0.000 0.443 210 N N 3.144 121.670 118.700 -0.290 0.000 2.518 210 N HA 0.299 5.039 4.740 0.001 0.000 0.254 210 N C 0.441 175.870 175.510 -0.134 0.000 0.979 210 N CA -0.535 52.367 53.050 -0.247 0.000 0.930 210 N CB 1.874 40.241 38.487 -0.200 0.000 1.152 210 N HN 0.653 nan 8.380 nan 0.000 0.505 211 V N 3.645 123.491 119.914 -0.113 0.000 2.324 211 V HA -0.242 3.878 4.120 0.001 0.000 0.250 211 V C 2.010 178.184 176.094 0.132 0.000 1.060 211 V CA 1.834 64.160 62.300 0.042 0.000 1.042 211 V CB -0.384 31.474 31.823 0.059 0.000 0.650 211 V HN 0.685 nan 8.190 nan 0.000 0.450 212 E N -0.318 119.918 120.200 0.060 0.000 2.038 212 E HA -0.217 4.134 4.350 0.001 0.000 0.195 212 E C 2.496 179.131 176.600 0.059 0.000 1.000 212 E CA 1.087 57.518 56.400 0.053 0.000 0.803 212 E CB -0.186 29.509 29.700 -0.010 0.000 0.750 212 E HN 0.371 nan 8.360 nan 0.000 0.448 213 R N -0.289 120.250 120.500 0.065 0.000 2.189 213 R HA -0.034 4.306 4.340 0.001 0.000 0.218 213 R C 1.953 178.276 176.300 0.038 0.000 1.074 213 R CA 0.731 56.867 56.100 0.060 0.000 0.991 213 R CB -0.210 30.132 30.300 0.070 0.000 0.883 213 R HN 0.196 nan 8.270 nan 0.000 0.457 214 F N -1.163 118.669 119.950 -0.197 0.000 2.220 214 F HA -0.014 4.513 4.527 0.001 0.000 0.290 214 F C 1.181 176.590 175.800 -0.652 0.000 1.080 214 F CA 0.954 58.680 58.000 -0.457 0.000 1.318 214 F CB -0.187 38.481 39.000 -0.553 0.000 1.063 214 F HN -0.076 nan 8.300 nan 0.000 0.498 215 Y N -0.486 119.912 120.300 0.163 0.000 2.641 215 Y HA 0.505 5.055 4.550 0.001 0.000 0.248 215 Y C 0.701 176.623 175.900 0.038 0.000 1.170 215 Y CA -0.163 57.978 58.100 0.070 0.000 1.201 215 Y CB 0.469 38.954 38.460 0.043 0.000 1.232 215 Y HN 0.033 nan 8.280 nan 0.000 0.537 216 G N 0.563 109.436 108.800 0.123 0.000 2.895 216 G HA2 -0.210 3.750 3.960 0.001 0.000 0.686 216 G HA3 -0.210 3.750 3.960 0.001 0.000 0.686 216 G C -0.001 174.946 174.900 0.078 0.000 1.108 216 G CA -0.454 44.694 45.100 0.080 0.000 0.761 216 G HN 0.221 nan 8.290 nan 0.000 0.611 217 L N 1.644 122.896 121.223 0.048 0.000 2.079 217 L HA -0.104 4.236 4.340 0.001 0.000 0.210 217 L C 2.864 179.759 176.870 0.042 0.000 1.081 217 L CA 3.265 58.129 54.840 0.040 0.000 0.752 217 L CB -0.506 41.566 42.059 0.022 0.000 0.896 217 L HN 0.820 nan 8.230 nan 0.000 0.433 218 Q N 0.083 119.905 119.800 0.037 0.000 2.096 218 Q HA -0.203 4.138 4.340 0.001 0.000 0.208 218 Q C 1.650 177.672 176.000 0.036 0.000 0.993 218 Q CA 2.215 58.036 55.803 0.030 0.000 0.862 218 Q CB -0.836 27.915 28.738 0.022 0.000 0.915 218 Q HN 0.758 nan 8.270 nan 0.000 0.416 219 I N -1.299 119.303 120.570 0.053 0.000 3.684 219 I HA 0.162 4.332 4.170 0.001 0.000 0.308 219 I C -0.060 176.119 176.117 0.102 0.000 1.263 219 I CA -0.254 61.082 61.300 0.060 0.000 1.174 219 I CB -0.967 37.063 38.000 0.050 0.000 1.021 219 I HN 0.007 nan 8.210 nan 0.000 0.451 220 T N -1.365 113.243 114.554 0.090 0.000 2.887 220 T HA 0.734 5.085 4.350 0.001 0.000 0.288 220 T C -0.635 174.082 174.700 0.029 0.000 1.021 220 T CA -0.808 61.346 62.100 0.090 0.000 1.000 220 T CB 2.568 71.492 68.868 0.094 0.000 1.034 220 T HN 0.342 nan 8.240 nan 0.000 0.467 221 K N 0.774 121.167 120.400 -0.012 0.000 2.502 221 K HA 0.351 4.672 4.320 0.001 0.000 0.257 221 K C 0.716 177.289 176.600 -0.045 0.000 0.938 221 K CA -0.762 55.515 56.287 -0.016 0.000 0.819 221 K CB 2.169 34.666 32.500 -0.006 0.000 1.333 221 K HN 0.541 nan 8.250 nan 0.000 0.434 222 Q N 1.807 121.597 119.800 -0.017 0.000 2.033 222 Q HA 0.035 4.375 4.340 0.001 0.000 0.196 222 Q C -0.007 175.992 176.000 -0.001 0.000 0.970 222 Q CA 1.483 57.278 55.803 -0.013 0.000 0.828 222 Q CB 0.392 29.137 28.738 0.011 0.000 0.895 222 Q HN 0.567 nan 8.270 nan 0.000 0.440 223 R N -0.927 119.590 120.500 0.029 0.000 2.837 223 R HA 0.457 4.797 4.340 0.001 0.000 0.271 223 R C -1.382 174.954 176.300 0.060 0.000 0.993 223 R CA -0.209 55.929 56.100 0.064 0.000 0.931 223 R CB 2.076 32.453 30.300 0.128 0.000 1.206 223 R HN 0.002 nan 8.270 nan 0.000 0.474 224 T N 0.182 114.773 114.554 0.061 0.000 2.885 224 T HA 0.158 4.509 4.350 0.001 0.000 0.322 224 T C -1.779 172.893 174.700 -0.047 0.000 1.387 224 T CA -0.651 61.460 62.100 0.020 0.000 1.041 224 T CB 1.528 70.372 68.868 -0.040 0.000 1.287 224 T HN 0.658 nan 8.240 nan 0.000 0.491 225 E N 3.830 123.948 120.200 -0.137 0.000 2.130 225 E HA 0.409 4.760 4.350 0.001 0.000 0.284 225 E C -0.335 176.064 176.600 -0.335 0.000 1.018 225 E CA -0.528 55.594 56.400 -0.464 0.000 0.817 225 E CB 0.399 29.840 29.700 -0.432 0.000 1.078 225 E HN 0.545 nan 8.360 nan 0.000 0.396 226 I N 4.781 125.133 120.570 -0.363 0.000 2.471 226 I HA -0.031 4.139 4.170 0.001 0.000 0.286 226 I C 1.164 177.139 176.117 -0.236 0.000 1.079 226 I CA 0.429 61.581 61.300 -0.248 0.000 1.398 226 I CB 0.844 38.724 38.000 -0.200 0.000 1.403 226 I HN 0.692 nan 8.210 nan 0.000 0.530 227 Q N 5.224 124.884 119.800 -0.234 0.000 2.342 227 Q HA 0.248 4.588 4.340 0.001 0.000 0.261 227 Q C -0.572 175.262 176.000 -0.277 0.000 0.841 227 Q CA 0.032 55.699 55.803 -0.226 0.000 0.969 227 Q CB 1.146 29.729 28.738 -0.259 0.000 1.136 227 Q HN 0.664 nan 8.270 nan 0.000 0.528 228 L N -2.228 118.797 121.223 -0.331 0.000 2.388 228 L HA 0.688 5.028 4.340 0.001 0.000 0.264 228 L C -0.982 175.831 176.870 -0.094 0.000 0.998 228 L CA -0.857 53.849 54.840 -0.223 0.000 0.817 228 L CB 1.898 43.709 42.059 -0.413 0.000 1.338 228 L HN -0.105 nan 8.230 nan 0.000 0.414 229 M N 2.959 122.583 119.600 0.039 0.000 2.383 229 M HA 0.804 5.284 4.480 0.001 0.000 0.325 229 M C -1.827 174.471 176.300 -0.004 0.000 1.092 229 M CA -0.673 54.667 55.300 0.065 0.000 0.961 229 M CB 1.999 34.724 32.600 0.209 0.000 1.672 229 M HN 0.564 nan 8.290 nan 0.000 0.438 230 V N 4.353 124.232 119.914 -0.058 0.000 2.443 230 V HA 0.376 4.497 4.120 0.001 0.000 0.293 230 V C -0.906 175.134 176.094 -0.089 0.000 1.021 230 V CA -0.786 61.434 62.300 -0.134 0.000 0.848 230 V CB 1.781 33.531 31.823 -0.121 0.000 0.998 230 V HN 0.882 nan 8.190 nan 0.000 0.424 231 N N 4.746 123.362 118.700 -0.141 0.000 2.469 231 N HA 0.542 5.282 4.740 0.001 0.000 0.253 231 N C -0.878 174.632 175.510 -0.001 0.000 0.970 231 N CA -0.344 52.707 53.050 0.001 0.000 0.940 231 N CB 0.877 39.445 38.487 0.136 0.000 1.128 231 N HN 0.630 nan 8.380 nan 0.000 0.503 232 L N 3.375 124.606 121.223 0.013 0.000 2.326 232 L HA 0.477 4.818 4.340 0.001 0.000 0.278 232 L C -0.212 176.684 176.870 0.044 0.000 1.092 232 L CA -0.610 54.241 54.840 0.018 0.000 0.810 232 L CB 0.808 42.867 42.059 -0.000 0.000 1.153 232 L HN 0.361 nan 8.230 nan 0.000 0.439 233 L N 1.448 122.708 121.223 0.062 0.000 2.354 233 L HA 0.517 4.857 4.340 0.001 0.000 0.264 233 L C -0.329 176.578 176.870 0.062 0.000 1.008 233 L CA -0.352 54.531 54.840 0.072 0.000 0.819 233 L CB 2.395 44.518 42.059 0.107 0.000 1.339 233 L HN 0.521 nan 8.230 nan 0.000 0.420 234 S N 1.651 117.381 115.700 0.050 0.000 2.475 234 S HA 0.698 5.169 4.470 0.001 0.000 0.298 234 S C -0.564 174.065 174.600 0.049 0.000 1.119 234 S CA -0.522 57.703 58.200 0.040 0.000 1.085 234 S CB 1.600 64.815 63.200 0.025 0.000 1.028 234 S HN 0.184 nan 8.310 nan 0.000 0.489 235 L N 2.155 123.409 121.223 0.052 0.000 2.421 235 L HA 0.657 4.998 4.340 0.001 0.000 0.267 235 L C 0.611 177.502 176.870 0.036 0.000 1.036 235 L CA -0.413 54.459 54.840 0.054 0.000 0.829 235 L CB 0.593 42.701 42.059 0.080 0.000 1.437 235 L HN 0.659 nan 8.230 nan 0.000 0.488 242 T N 5.725 120.283 114.554 0.007 0.000 2.771 242 T HA 0.703 5.054 4.350 0.001 0.000 0.291 242 T C -0.423 174.275 174.700 -0.003 0.000 0.954 242 T CA 0.024 62.165 62.100 0.069 0.000 1.045 242 T CB 0.549 69.438 68.868 0.036 0.000 0.917 242 T HN 0.268 nan 8.240 nan 0.000 0.484 243 F N 1.294 121.248 119.950 0.007 0.000 2.440 243 F HA 0.433 4.961 4.527 0.001 0.000 0.328 243 F C 0.879 176.683 175.800 0.005 0.000 1.070 243 F CA -1.475 56.530 58.000 0.009 0.000 1.011 243 F CB 0.828 39.833 39.000 0.008 0.000 1.226 243 F HN 0.379 nan 8.300 nan 0.000 0.491 244 E N 1.472 121.791 120.200 0.198 0.000 2.406 244 E HA -0.011 4.340 4.350 0.001 0.000 0.258 244 E C 1.160 177.819 176.600 0.097 0.000 1.043 244 E CA 0.375 56.841 56.400 0.110 0.000 0.929 244 E CB 0.455 30.206 29.700 0.085 0.000 0.969 244 E HN 0.554 nan 8.360 nan 0.000 0.462 245 R N 4.198 124.735 120.500 0.062 0.000 2.093 245 R HA -0.019 4.322 4.340 0.001 0.000 0.224 245 R C 1.101 177.405 176.300 0.006 0.000 1.101 245 R CA 0.915 57.030 56.100 0.024 0.000 0.979 245 R CB 0.058 30.367 30.300 0.017 0.000 0.877 245 R HN 0.645 nan 8.270 nan 0.000 0.441 246 L N -0.762 120.480 121.223 0.032 0.000 2.228 246 L HA 0.274 4.615 4.340 0.001 0.000 0.196 246 L C 0.935 177.822 176.870 0.029 0.000 1.162 246 L CA 0.574 55.437 54.840 0.038 0.000 0.801 246 L CB -0.437 41.658 42.059 0.060 0.000 0.983 246 L HN 0.457 nan 8.230 nan 0.000 0.471 247 G N 0.836 109.652 108.800 0.027 0.000 2.422 247 G HA2 -0.235 3.726 3.960 0.001 0.000 0.290 247 G HA3 -0.235 3.726 3.960 0.001 0.000 0.290 247 G C 0.639 175.542 174.900 0.004 0.000 1.059 247 G CA 0.435 45.544 45.100 0.015 0.000 1.242 247 G HN 0.464 nan 8.290 nan 0.000 0.520 248 T N -2.625 111.931 114.554 0.003 0.000 3.072 248 T HA 0.257 4.608 4.350 0.001 0.000 0.266 248 T C 0.773 175.459 174.700 -0.023 0.000 1.127 248 T CA 1.443 63.537 62.100 -0.009 0.000 1.107 248 T CB 0.042 68.907 68.868 -0.005 0.000 0.910 248 T HN 1.038 nan 8.240 nan 0.000 0.513 249 E N 0.214 120.402 120.200 -0.020 0.000 2.369 249 E HA 0.597 4.947 4.350 0.001 0.000 0.270 249 E C -1.497 175.087 176.600 -0.028 0.000 0.909 249 E CA -1.387 54.998 56.400 -0.026 0.000 0.775 249 E CB 1.350 31.037 29.700 -0.021 0.000 1.270 249 E HN -0.003 nan 8.360 nan 0.000 0.445 250 L N 2.494 123.703 121.223 -0.024 0.000 2.342 250 L HA 0.212 4.552 4.340 0.001 0.000 0.285 250 L C -0.331 176.533 176.870 -0.010 0.000 1.095 250 L CA -0.253 54.575 54.840 -0.021 0.000 0.843 250 L CB 0.018 42.099 42.059 0.035 0.000 1.201 250 L HN 0.402 nan 8.230 nan 0.000 0.445 251 K N 4.686 125.064 120.400 -0.037 0.000 2.336 251 K HA 0.247 4.567 4.320 0.001 0.000 0.262 251 K C -0.363 176.281 176.600 0.074 0.000 0.992 251 K CA -0.006 56.294 56.287 0.022 0.000 0.927 251 K CB 0.544 33.083 32.500 0.065 0.000 0.956 251 K HN 0.531 nan 8.250 nan 0.000 0.495 252 K N 1.134 121.573 120.400 0.065 0.000 2.480 252 K HA 0.332 4.652 4.320 0.001 0.000 0.258 252 K C -0.911 175.680 176.600 -0.014 0.000 0.990 252 K CA -0.826 55.506 56.287 0.075 0.000 0.857 252 K CB 2.488 35.022 32.500 0.057 0.000 1.384 252 K HN 0.469 nan 8.250 nan 0.000 0.446 253 Q N 1.406 121.202 119.800 -0.007 0.000 2.309 253 Q HA 0.322 4.663 4.340 0.001 0.000 0.273 253 Q C -1.638 174.341 176.000 -0.036 0.000 1.040 253 Q CA -0.888 54.849 55.803 -0.110 0.000 0.834 253 Q CB 2.291 30.861 28.738 -0.279 0.000 1.345 253 Q HN 0.432 nan 8.270 nan 0.000 0.414 254 R N 2.974 123.445 120.500 -0.048 0.000 2.298 254 R HA 0.510 4.850 4.340 0.001 0.000 0.310 254 R C -1.566 174.725 176.300 -0.014 0.000 1.068 254 R CA 0.019 56.107 56.100 -0.019 0.000 0.957 254 R CB 0.552 30.840 30.300 -0.020 0.000 1.003 254 R HN 0.667 nan 8.270 nan 0.000 0.454 255 L N 6.316 127.540 121.223 0.002 0.000 2.406 255 L HA 0.345 4.686 4.340 0.001 0.000 0.272 255 L C -0.653 176.225 176.870 0.012 0.000 0.980 255 L CA -1.168 53.676 54.840 0.007 0.000 0.831 255 L CB 1.490 43.555 42.059 0.010 0.000 1.253 255 L HN 0.797 nan 8.230 nan 0.000 0.406 256 L N 6.204 127.437 121.223 0.017 0.000 3.829 256 L HA -0.237 4.103 4.340 0.001 0.000 0.440 256 L C 0.869 177.759 176.870 0.033 0.000 1.192 256 L CA 1.544 56.401 54.840 0.029 0.000 0.848 256 L CB -0.868 41.215 42.059 0.040 0.000 1.744 256 L HN 1.089 nan 8.230 nan 0.000 0.920 257 G N -2.014 106.801 108.800 0.024 0.000 2.143 257 G HA2 -0.210 3.751 3.960 0.001 0.000 0.249 257 G HA3 -0.210 3.751 3.960 0.001 0.000 0.249 257 G C 0.120 175.036 174.900 0.027 0.000 0.981 257 G CA 0.044 45.159 45.100 0.026 0.000 0.665 257 G HN 0.974 nan 8.290 nan 0.000 0.528 258 V N 1.150 121.077 119.914 0.022 0.000 2.483 258 V HA 0.401 4.522 4.120 0.001 0.000 0.297 258 V C -0.651 175.455 176.094 0.020 0.000 1.027 258 V CA -1.301 61.011 62.300 0.021 0.000 0.855 258 V CB 1.880 33.709 31.823 0.011 0.000 0.995 258 V HN 0.221 nan 8.190 nan 0.000 0.424 259 D N 5.472 125.890 120.400 0.030 0.000 2.339 259 D HA 0.387 5.028 4.640 0.001 0.000 0.256 259 D C -0.237 176.102 176.300 0.064 0.000 1.214 259 D CA 0.304 54.328 54.000 0.039 0.000 0.877 259 D CB 1.432 42.257 40.800 0.041 0.000 1.111 259 D HN 0.314 nan 8.370 nan 0.000 0.478 260 L N 1.157 122.423 121.223 0.072 0.000 2.334 260 L HA 0.288 4.628 4.340 0.001 0.000 0.272 260 L C 0.765 177.734 176.870 0.165 0.000 1.020 260 L CA -0.890 54.009 54.840 0.099 0.000 0.812 260 L CB 1.479 43.581 42.059 0.071 0.000 1.264 260 L HN 0.118 nan 8.230 nan 0.000 0.439 261 S N 1.349 117.177 115.700 0.213 0.000 2.531 261 S HA 0.266 4.736 4.470 0.001 0.000 0.279 261 S C -0.644 174.119 174.600 0.270 0.000 1.305 261 S CA -0.151 58.215 58.200 0.276 0.000 1.058 261 S CB 0.141 63.634 63.200 0.489 0.000 0.899 261 S HN 0.312 nan 8.310 nan 0.000 0.493 262 F N 3.929 123.886 119.950 0.012 0.000 2.458 262 F HA 0.598 5.125 4.527 0.001 0.000 0.336 262 F C -1.282 174.448 175.800 -0.118 0.000 1.114 262 F CA -0.960 57.048 58.000 0.014 0.000 0.987 262 F CB 0.757 39.753 39.000 -0.006 0.000 1.130 262 F HN 0.472 nan 8.300 nan 0.000 0.458 263 Y N 3.297 123.203 120.300 -0.657 0.000 2.462 263 Y HA 0.399 4.949 4.550 0.001 0.000 0.346 263 Y C -0.583 174.841 175.900 -0.794 0.000 0.976 263 Y CA -1.006 56.799 58.100 -0.492 0.000 1.044 263 Y CB 1.931 40.248 38.460 -0.237 0.000 1.230 263 Y HN 0.539 nan 8.280 nan 0.000 0.455 264 E N 4.031 124.073 120.200 -0.263 0.000 2.186 264 E HA 0.553 4.903 4.350 0.001 0.000 0.255 264 E C -1.559 175.115 176.600 0.122 0.000 0.881 264 E CA -0.182 56.154 56.400 -0.108 0.000 0.752 264 E CB 0.701 30.451 29.700 0.083 0.000 1.176 264 E HN 0.600 nan 8.360 nan 0.000 0.421 265 I N 5.797 126.402 120.570 0.058 0.000 2.569 265 I HA 0.458 4.629 4.170 0.001 0.000 0.296 265 I C -2.237 173.906 176.117 0.044 0.000 1.028 265 I CA -2.456 58.861 61.300 0.028 0.000 1.082 265 I CB 2.229 40.203 38.000 -0.043 0.000 1.264 265 I HN 0.395 nan 8.210 nan 0.000 0.429 266 P HA 0.347 nan 4.420 nan 0.000 0.284 266 P C -0.793 176.495 177.300 -0.021 0.000 1.258 266 P CA -0.366 62.752 63.100 0.030 0.000 0.824 266 P CB 1.550 33.255 31.700 0.009 0.000 1.038 267 I N 1.431 122.003 120.570 0.004 0.000 2.276 267 I HA 0.110 4.281 4.170 0.001 0.000 0.290 267 I C 0.986 177.096 176.117 -0.013 0.000 1.109 267 I CA -0.182 61.111 61.300 -0.013 0.000 1.229 267 I CB 0.429 38.427 38.000 -0.004 0.000 1.452 267 I HN 0.266 nan 8.210 nan 0.000 0.497 268 S N 7.345 123.027 115.700 -0.030 0.000 2.513 268 S HA 0.413 4.883 4.470 0.001 0.000 0.276 268 S C -2.229 172.357 174.600 -0.022 0.000 1.254 268 S CA -1.230 56.954 58.200 -0.027 0.000 1.053 268 S CB 0.730 63.902 63.200 -0.046 0.000 0.958 268 S HN 0.252 nan 8.310 nan 0.000 0.491 269 P HA 0.286 nan 4.420 nan 0.000 0.268 269 P C 0.902 178.193 177.300 -0.015 0.000 1.204 269 P CA 0.692 63.785 63.100 -0.012 0.000 0.768 269 P CB 0.487 32.184 31.700 -0.006 0.000 0.842 270 G N 1.406 110.197 108.800 -0.015 0.000 2.253 270 G HA2 -0.241 3.720 3.960 0.001 0.000 0.251 270 G HA3 -0.241 3.720 3.960 0.001 0.000 0.251 270 G C 0.473 175.362 174.900 -0.019 0.000 0.998 270 G CA -0.212 44.879 45.100 -0.015 0.000 0.621 270 G HN 0.710 nan 8.290 nan 0.000 0.524 271 R N 1.293 121.778 120.500 -0.025 0.000 2.486 271 R HA 0.504 4.845 4.340 0.001 0.000 0.286 271 R C -0.334 175.947 176.300 -0.032 0.000 0.999 271 R CA -0.578 55.504 56.100 -0.030 0.000 0.993 271 R CB 0.481 30.758 30.300 -0.039 0.000 1.084 271 R HN 0.259 nan 8.270 nan 0.000 0.487 272 K N 2.441 122.822 120.400 -0.032 0.000 2.284 272 K HA 0.109 4.429 4.320 0.001 0.000 0.287 272 K C 0.864 177.438 176.600 -0.043 0.000 1.081 272 K CA -0.130 56.136 56.287 -0.035 0.000 0.910 272 K CB 1.010 33.492 32.500 -0.031 0.000 1.088 272 K HN 0.566 nan 8.250 nan 0.000 0.478 273 T N 0.754 115.280 114.554 -0.047 0.000 2.720 273 T HA -0.205 4.146 4.350 0.001 0.000 0.268 273 T C 2.108 176.770 174.700 -0.063 0.000 1.037 273 T CA 2.081 64.148 62.100 -0.055 0.000 1.144 273 T CB -0.093 68.744 68.868 -0.051 0.000 0.864 273 T HN 0.744 nan 8.240 nan 0.000 0.444 274 S N 1.814 117.477 115.700 -0.062 0.000 2.374 274 S HA -0.218 4.252 4.470 0.001 0.000 0.227 274 S C 1.858 176.421 174.600 -0.062 0.000 1.037 274 S CA 1.545 59.703 58.200 -0.070 0.000 1.024 274 S CB -0.519 62.644 63.200 -0.062 0.000 0.861 274 S HN 0.614 nan 8.310 nan 0.000 0.456 275 E N 0.233 120.408 120.200 -0.041 0.000 2.208 275 E HA 0.047 4.397 4.350 0.001 0.000 0.193 275 E C 1.827 178.405 176.600 -0.037 0.000 0.988 275 E CA 0.766 57.153 56.400 -0.022 0.000 0.828 275 E CB -0.213 29.481 29.700 -0.009 0.000 0.763 275 E HN 0.528 nan 8.360 nan 0.000 0.478 276 I N 0.796 121.331 120.570 -0.059 0.000 2.546 276 I HA -0.189 3.981 4.170 0.001 0.000 0.255 276 I C 1.606 177.659 176.117 -0.106 0.000 1.163 276 I CA 0.734 61.988 61.300 -0.076 0.000 1.457 276 I CB 0.119 38.069 38.000 -0.084 0.000 1.092 276 I HN 0.079 nan 8.210 nan 0.000 0.434 277 I N 0.292 120.793 120.570 -0.114 0.000 2.353 277 I HA -0.201 3.969 4.170 0.001 0.000 0.248 277 I C 2.305 178.328 176.117 -0.156 0.000 1.119 277 I CA 1.252 62.457 61.300 -0.159 0.000 1.417 277 I CB -1.357 36.550 38.000 -0.155 0.000 1.078 277 I HN 0.327 nan 8.210 nan 0.000 0.421 278 E N 0.613 120.759 120.200 -0.090 0.000 2.150 278 E HA -0.133 4.217 4.350 0.001 0.000 0.193 278 E C 2.292 178.919 176.600 0.044 0.000 0.985 278 E CA 1.319 57.735 56.400 0.026 0.000 0.814 278 E CB 0.019 29.803 29.700 0.140 0.000 0.752 278 E HN 0.366 nan 8.360 nan 0.000 0.466 279 S N 0.917 116.603 115.700 -0.024 0.000 2.368 279 S HA -0.156 4.315 4.470 0.001 0.000 0.225 279 S C 2.154 176.699 174.600 -0.091 0.000 1.030 279 S CA 0.940 59.119 58.200 -0.036 0.000 0.999 279 S CB -0.158 63.019 63.200 -0.038 0.000 0.844 279 S HN 0.377 nan 8.310 nan 0.000 0.459 280 A N 1.287 123.969 122.820 -0.231 0.000 1.902 280 A HA -0.056 4.264 4.320 0.001 0.000 0.217 280 A C 2.346 179.704 177.584 -0.377 0.000 1.181 280 A CA 1.581 53.277 52.037 -0.568 0.000 0.623 280 A CB -0.918 17.512 19.000 -0.949 0.000 0.818 280 A HN 0.344 nan 8.150 nan 0.000 0.443 281 V N 0.126 119.923 119.914 -0.195 0.000 2.261 281 V HA -0.268 3.853 4.120 0.001 0.000 0.246 281 V C 2.422 178.574 176.094 0.096 0.000 1.047 281 V CA 2.045 64.334 62.300 -0.018 0.000 1.015 281 V CB -0.734 31.128 31.823 0.066 0.000 0.642 281 V HN 0.571 nan 8.190 nan 0.000 0.446 282 I N 0.531 121.113 120.570 0.020 0.000 2.208 282 I HA -0.294 3.877 4.170 0.001 0.000 0.245 282 I C 2.346 178.492 176.117 0.048 0.000 1.097 282 I CA 2.222 63.501 61.300 -0.035 0.000 1.363 282 I CB -0.412 37.535 38.000 -0.088 0.000 1.051 282 I HN 0.410 nan 8.210 nan 0.000 0.413 283 D N 0.497 120.947 120.400 0.083 0.000 2.117 283 D HA -0.263 4.378 4.640 0.001 0.000 0.197 283 D C 2.056 178.506 176.300 0.250 0.000 0.987 283 D CA 1.191 55.292 54.000 0.168 0.000 0.829 283 D CB -0.114 40.809 40.800 0.206 0.000 0.961 283 D HN 0.284 nan 8.370 nan 0.000 0.460 284 F N 1.285 121.314 119.950 0.130 0.000 2.075 284 F HA -0.082 4.445 4.527 0.001 0.000 0.297 284 F C 2.038 177.924 175.800 0.142 0.000 1.113 284 F CA 1.497 59.610 58.000 0.187 0.000 1.218 284 F CB -0.145 38.909 39.000 0.090 0.000 0.984 284 F HN -0.165 nan 8.300 nan 0.000 0.472 285 K N -0.182 120.259 120.400 0.068 0.000 2.097 285 K HA -0.165 4.156 4.320 0.001 0.000 0.206 285 K C 1.949 178.533 176.600 -0.027 0.000 1.049 285 K CA 1.237 57.489 56.287 -0.057 0.000 0.933 285 K CB -0.449 32.074 32.500 0.038 0.000 0.717 285 K HN 0.234 nan 8.250 nan 0.000 0.442 286 L N 1.876 123.123 121.223 0.038 0.000 1.994 286 L HA -0.167 4.174 4.340 0.001 0.000 0.208 286 L C 1.923 178.857 176.870 0.108 0.000 1.071 286 L CA 1.803 56.699 54.840 0.094 0.000 0.745 286 L CB -0.583 41.575 42.059 0.164 0.000 0.892 286 L HN 0.054 nan 8.230 nan 0.000 0.431 287 K N -1.529 118.921 120.400 0.083 0.000 2.063 287 K HA -0.189 4.131 4.320 0.001 0.000 0.208 287 K C 2.037 178.609 176.600 -0.046 0.000 1.048 287 K CA 1.264 57.564 56.287 0.022 0.000 0.928 287 K CB -0.294 32.222 32.500 0.026 0.000 0.713 287 K HN 0.474 nan 8.250 nan 0.000 0.442 288 H N -0.043 118.901 119.070 -0.211 0.000 2.489 288 H HA -0.048 4.509 4.556 0.001 0.000 0.293 288 H C 1.990 177.253 175.328 -0.108 0.000 1.066 288 H CA 1.497 57.415 56.048 -0.217 0.000 1.305 288 H CB 0.243 29.780 29.762 -0.376 0.000 1.386 288 H HN 0.255 nan 8.280 nan 0.000 0.551 289 S N -1.058 114.662 115.700 0.032 0.000 2.593 289 S HA 0.178 4.648 4.470 0.001 0.000 0.217 289 S C 1.586 176.206 174.600 0.034 0.000 0.966 289 S CA 0.469 58.687 58.200 0.031 0.000 0.914 289 S CB 0.489 63.711 63.200 0.036 0.000 0.776 289 S HN 0.558 nan 8.310 nan 0.000 0.523 290 G N 0.131 108.941 108.800 0.016 0.000 2.144 290 G HA2 -0.261 3.699 3.960 0.001 0.000 0.218 290 G HA3 -0.261 3.699 3.960 0.001 0.000 0.218 290 G C -0.335 174.598 174.900 0.054 0.000 0.988 290 G CA 0.091 45.199 45.100 0.013 0.000 0.659 290 G HN 0.713 nan 8.290 nan 0.000 0.522 291 Y N 0.957 121.246 120.300 -0.019 0.000 2.328 291 Y HA 0.649 5.199 4.550 0.001 0.000 0.333 291 Y C -0.310 175.593 175.900 0.005 0.000 0.958 291 Y CA -1.252 56.844 58.100 -0.005 0.000 1.167 291 Y CB 1.230 39.688 38.460 -0.003 0.000 1.151 291 Y HN 0.150 nan 8.280 nan 0.000 0.470 292 N N 3.766 121.987 118.700 -0.798 0.000 2.479 292 N HA 0.210 4.950 4.740 0.001 0.000 0.261 292 N C 0.162 175.256 175.510 -0.693 0.000 0.979 292 N CA -0.152 52.579 53.050 -0.531 0.000 0.930 292 N CB 1.252 39.587 38.487 -0.254 0.000 1.172 292 N HN 0.680 nan 8.380 nan 0.000 0.499 293 S N 2.117 117.572 115.700 -0.409 0.000 2.359 293 S HA -0.253 4.217 4.470 0.001 0.000 0.223 293 S C 1.956 176.553 174.600 -0.004 0.000 1.039 293 S CA 1.720 59.874 58.200 -0.076 0.000 1.042 293 S CB -0.314 62.968 63.200 0.138 0.000 0.915 293 S HN 0.780 nan 8.310 nan 0.000 0.439 294 A N 1.470 124.288 122.820 -0.003 0.000 1.865 294 A HA -0.075 4.246 4.320 0.001 0.000 0.217 294 A C 2.166 179.810 177.584 0.100 0.000 1.191 294 A CA 1.446 53.529 52.037 0.077 0.000 0.623 294 A CB -0.953 18.072 19.000 0.041 0.000 0.826 294 A HN 0.452 nan 8.150 nan 0.000 0.444 295 L N -0.512 120.702 121.223 -0.015 0.000 2.043 295 L HA -0.241 4.100 4.340 0.001 0.000 0.212 295 L C 2.451 179.304 176.870 -0.029 0.000 1.075 295 L CA 1.862 56.681 54.840 -0.036 0.000 0.752 295 L CB -0.560 41.443 42.059 -0.094 0.000 0.891 295 L HN 0.471 nan 8.230 nan 0.000 0.432 296 D N -0.351 120.016 120.400 -0.055 0.000 2.178 296 D HA -0.237 4.403 4.640 0.001 0.000 0.202 296 D C 1.971 178.323 176.300 0.088 0.000 0.974 296 D CA 0.925 54.931 54.000 0.011 0.000 0.841 296 D CB 0.014 40.846 40.800 0.053 0.000 0.953 296 D HN 0.250 nan 8.370 nan 0.000 0.478 297 F N 0.976 120.920 119.950 -0.009 0.000 2.113 297 F HA -0.098 4.430 4.527 0.001 0.000 0.297 297 F C 2.027 177.828 175.800 0.001 0.000 1.103 297 F CA 0.910 58.915 58.000 0.008 0.000 1.248 297 F CB -0.238 38.768 39.000 0.010 0.000 0.999 297 F HN -0.111 nan 8.300 nan 0.000 0.475 298 I N 1.021 121.539 120.570 -0.087 0.000 2.127 298 I HA -0.285 3.885 4.170 0.001 0.000 0.241 298 I C 2.287 178.295 176.117 -0.183 0.000 1.075 298 I CA 1.638 62.838 61.300 -0.167 0.000 1.334 298 I CB -1.672 36.313 38.000 -0.025 0.000 1.040 298 I HN 0.305 nan 8.210 nan 0.000 0.405 299 E N 0.481 120.616 120.200 -0.107 0.000 2.110 299 E HA -0.251 4.099 4.350 0.001 0.000 0.193 299 E C 1.937 178.473 176.600 -0.107 0.000 0.988 299 E CA 1.355 57.704 56.400 -0.085 0.000 0.804 299 E CB -0.289 29.384 29.700 -0.045 0.000 0.745 299 E HN 0.470 nan 8.360 nan 0.000 0.458 300 N N 1.192 119.815 118.700 -0.128 0.000 2.120 300 N HA -0.238 4.502 4.740 0.001 0.000 0.188 300 N C 1.859 177.261 175.510 -0.179 0.000 1.024 300 N CA 1.419 54.396 53.050 -0.121 0.000 0.852 300 N CB 0.005 38.439 38.487 -0.089 0.000 1.003 300 N HN 0.107 nan 8.380 nan 0.000 0.424 301 Q N -0.111 119.498 119.800 -0.319 0.000 2.119 301 Q HA -0.111 4.229 4.340 0.001 0.000 0.201 301 Q C 1.658 177.557 176.000 -0.170 0.000 0.972 301 Q CA 1.182 56.805 55.803 -0.301 0.000 0.847 301 Q CB 0.075 28.525 28.738 -0.480 0.000 0.903 301 Q HN 0.382 nan 8.270 nan 0.000 0.433 302 K N -0.043 120.270 120.400 -0.146 0.000 2.002 302 K HA -0.124 4.197 4.320 0.001 0.000 0.209 302 K C 2.135 178.695 176.600 -0.068 0.000 1.048 302 K CA 1.121 57.353 56.287 -0.090 0.000 0.930 302 K CB -0.254 32.201 32.500 -0.075 0.000 0.714 302 K HN 0.194 nan 8.250 nan 0.000 0.438 303 A N 1.935 124.715 122.820 -0.066 0.000 1.892 303 A HA -0.211 4.110 4.320 0.001 0.000 0.218 303 A C 2.101 179.660 177.584 -0.042 0.000 1.188 303 A CA 1.576 53.586 52.037 -0.046 0.000 0.631 303 A CB -0.624 18.352 19.000 -0.040 0.000 0.822 303 A HN 0.139 nan 8.150 nan 0.000 0.447 304 I N -0.689 119.849 120.570 -0.053 0.000 2.127 304 I HA -0.218 3.953 4.170 0.001 0.000 0.241 304 I C 2.372 178.468 176.117 -0.036 0.000 1.075 304 I CA 1.284 62.559 61.300 -0.042 0.000 1.334 304 I CB -1.594 36.377 38.000 -0.049 0.000 1.040 304 I HN 0.199 nan 8.210 nan 0.000 0.405 305 L N 0.604 121.801 121.223 -0.044 0.000 2.127 305 L HA -0.156 4.185 4.340 0.001 0.000 0.211 305 L C 2.426 179.280 176.870 -0.027 0.000 1.089 305 L CA 1.565 56.385 54.840 -0.034 0.000 0.757 305 L CB -0.983 41.053 42.059 -0.039 0.000 0.899 305 L HN 0.203 nan 8.230 nan 0.000 0.434 306 K N 0.400 120.782 120.400 -0.029 0.000 2.211 306 K HA -0.056 4.265 4.320 0.001 0.000 0.203 306 K C 1.370 177.959 176.600 -0.018 0.000 1.050 306 K CA 0.743 57.017 56.287 -0.023 0.000 0.945 306 K CB 0.067 32.553 32.500 -0.024 0.000 0.732 306 K HN 0.291 nan 8.250 nan 0.000 0.451 307 R N 1.457 121.946 120.500 -0.018 0.000 2.849 307 R HA 0.036 4.376 4.340 0.001 0.000 0.238 307 R C 0.676 176.969 176.300 -0.011 0.000 1.403 307 R CA 0.089 56.181 56.100 -0.014 0.000 1.303 307 R CB 0.095 30.387 30.300 -0.013 0.000 1.191 307 R HN 0.060 nan 8.270 nan 0.000 0.533 308 K N 0.000 120.393 120.400 -0.012 0.000 2.780 308 K HA 0.000 4.321 4.320 0.001 0.000 0.191 308 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 308 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 308 K HN 0.000 nan 8.250 nan 0.000 0.543