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 1g3z_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDVG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASFK 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.375 175.328 0.079 0.000 0.993 3 H CA 0.000 56.070 56.048 0.036 0.000 1.023 3 H CB 0.000 29.776 29.762 0.024 0.000 1.292 4 H N 2.346 121.572 119.070 0.260 0.000 2.972 4 H HA 0.019 4.549 4.556 -0.043 0.000 0.343 4 H C -0.095 175.274 175.328 0.069 0.000 1.054 4 H CA 0.683 56.796 56.048 0.108 0.000 1.412 4 H CB 0.336 30.085 29.762 -0.020 0.000 1.385 4 H HN 0.380 nan 8.280 nan 0.000 0.600 5 W N 4.118 125.200 121.300 -0.364 0.000 2.112 5 W HA 0.477 5.123 4.660 -0.023 0.000 0.349 5 W C -0.300 176.156 176.519 -0.104 0.000 1.289 5 W CA -0.169 57.025 57.345 -0.251 0.000 1.256 5 W CB -0.184 28.904 29.460 -0.620 0.000 1.148 5 W HN 0.740 nan 8.180 nan 0.000 0.590 6 G N 0.781 109.706 108.800 0.208 0.000 2.588 6 G HA2 0.392 4.313 3.960 -0.065 0.000 0.281 6 G HA3 0.392 4.313 3.960 -0.065 0.000 0.281 6 G C -1.832 173.041 174.900 -0.045 0.000 1.223 6 G CA -0.738 44.332 45.100 -0.050 0.000 0.871 6 G HN 0.462 nan 8.290 nan 0.000 0.492 7 Y N 0.639 120.941 120.300 0.003 0.000 2.641 7 Y HA 0.450 4.953 4.550 -0.078 0.000 0.248 7 Y C 1.566 177.407 175.900 -0.098 0.000 1.170 7 Y CA -0.152 57.944 58.100 -0.006 0.000 1.201 7 Y CB 1.029 39.483 38.460 -0.010 0.000 1.232 7 Y HN 0.654 nan 8.280 nan 0.000 0.537 8 G N -0.054 108.740 108.800 -0.009 0.000 2.580 8 G HA2 0.100 4.021 3.960 -0.065 0.000 0.278 8 G HA3 0.100 4.021 3.960 -0.065 0.000 0.278 8 G C 0.954 175.836 174.900 -0.029 0.000 1.212 8 G CA -0.330 44.761 45.100 -0.016 0.000 0.939 8 G HN -0.067 nan 8.290 nan 0.000 0.513 9 K N -0.502 119.860 120.400 -0.063 0.000 2.074 9 K HA -0.153 4.128 4.320 -0.065 0.000 0.209 9 K C 2.034 178.478 176.600 -0.260 0.000 1.048 9 K CA 1.710 57.889 56.287 -0.180 0.000 0.926 9 K CB -0.326 31.991 32.500 -0.305 0.000 0.713 9 K HN 0.671 nan 8.250 nan 0.000 0.444 10 H N -0.803 118.221 119.070 -0.076 0.000 2.551 10 H HA 0.040 4.556 4.556 -0.067 0.000 0.266 10 H C 0.653 175.595 175.328 -0.645 0.000 0.964 10 H CA 0.920 56.800 56.048 -0.280 0.000 1.180 10 H CB 0.222 29.896 29.762 -0.146 0.000 1.408 10 H HN 0.333 nan 8.280 nan 0.000 0.563 11 N N -0.542 118.015 118.700 -0.239 0.000 2.232 11 N HA 0.101 4.803 4.740 -0.065 0.000 0.240 11 N C 0.598 176.203 175.510 0.158 0.000 1.307 11 N CA 0.169 53.164 53.050 -0.092 0.000 0.859 11 N CB -0.102 38.403 38.487 0.030 0.000 1.260 11 N HN 0.151 nan 8.380 nan 0.000 0.501 12 G N 1.352 110.206 108.800 0.090 0.000 2.611 12 G HA2 0.276 4.197 3.960 -0.065 0.000 0.273 12 G HA3 0.276 4.197 3.960 -0.065 0.000 0.273 12 G C -1.451 173.189 174.900 -0.433 0.000 1.305 12 G CA -1.070 44.015 45.100 -0.024 0.000 1.010 12 G HN -0.067 nan 8.290 nan 0.000 0.509 13 P HA -0.175 nan 4.420 nan 0.000 0.218 13 P C 1.779 178.588 177.300 -0.819 0.000 1.152 13 P CA 1.724 63.780 63.100 -1.740 0.000 0.857 13 P CB 0.159 31.183 31.700 -1.126 0.000 0.787 14 E N -1.513 118.445 120.200 -0.403 0.000 2.418 14 E HA -0.200 4.112 4.350 -0.065 0.000 0.197 14 E C 1.372 177.915 176.600 -0.096 0.000 1.026 14 E CA 1.334 57.604 56.400 -0.218 0.000 0.862 14 E CB -1.165 28.395 29.700 -0.232 0.000 0.799 14 E HN 0.493 nan 8.360 nan 0.000 0.518 15 H N -1.308 117.739 119.070 -0.039 0.000 2.582 15 H HA 0.047 4.566 4.556 -0.062 0.000 0.269 15 H C 1.161 176.564 175.328 0.124 0.000 0.962 15 H CA 0.242 56.319 56.048 0.049 0.000 1.230 15 H CB 0.003 29.812 29.762 0.079 0.000 1.445 15 H HN 0.173 nan 8.280 nan 0.000 0.528 16 W N 2.064 123.436 121.300 0.120 0.000 2.308 16 W HA -0.203 4.419 4.660 -0.063 0.000 0.301 16 W C 2.475 179.058 176.519 0.107 0.000 1.220 16 W CA 1.572 58.980 57.345 0.104 0.000 1.240 16 W CB -1.367 28.095 29.460 0.003 0.000 1.142 16 W HN 0.591 nan 8.180 nan 0.000 0.521 17 H N -0.814 118.424 119.070 0.280 0.000 2.457 17 H HA -0.064 4.454 4.556 -0.064 0.000 0.297 17 H C 1.857 177.244 175.328 0.097 0.000 1.092 17 H CA 1.942 58.087 56.048 0.162 0.000 1.309 17 H CB -0.742 29.068 29.762 0.081 0.000 1.382 17 H HN 0.056 nan 8.280 nan 0.000 0.535 18 K N 0.055 120.143 120.400 -0.520 0.000 2.097 18 K HA -0.120 4.161 4.320 -0.065 0.000 0.206 18 K C 1.216 177.694 176.600 -0.202 0.000 1.049 18 K CA 1.580 57.665 56.287 -0.338 0.000 0.933 18 K CB 0.117 32.430 32.500 -0.312 0.000 0.717 18 K HN 0.460 nan 8.250 nan 0.000 0.442 19 D N -0.918 119.340 120.400 -0.238 0.000 2.355 19 D HA 0.038 4.640 4.640 -0.065 0.000 0.206 19 D C -0.310 175.445 176.300 -0.908 0.000 1.010 19 D CA 0.640 54.307 54.000 -0.555 0.000 0.875 19 D CB 0.493 40.880 40.800 -0.689 0.000 0.966 19 D HN 0.033 nan 8.370 nan 0.000 0.512 20 F N 0.149 120.069 119.950 -0.049 0.000 2.564 20 F HA 0.311 4.799 4.527 -0.066 0.000 0.361 20 F C -1.874 173.938 175.800 0.020 0.000 1.161 20 F CA -1.996 55.975 58.000 -0.048 0.000 1.198 20 F CB 1.876 40.802 39.000 -0.123 0.000 1.424 20 F HN -0.262 nan 8.300 nan 0.000 0.517 21 P HA -0.228 nan 4.420 nan 0.000 0.218 21 P C 2.001 179.372 177.300 0.119 0.000 1.146 21 P CA 1.140 64.305 63.100 0.108 0.000 0.820 21 P CB 0.308 32.038 31.700 0.051 0.000 0.778 22 I N -0.498 120.145 120.570 0.121 0.000 2.657 22 I HA -0.203 3.929 4.170 -0.065 0.000 0.261 22 I C 1.892 178.075 176.117 0.109 0.000 1.212 22 I CA 0.681 62.040 61.300 0.099 0.000 1.453 22 I CB -0.921 37.130 38.000 0.085 0.000 1.092 22 I HN -0.144 nan 8.210 nan 0.000 0.452 23 A N -0.121 122.792 122.820 0.155 0.000 1.986 23 A HA -0.222 4.059 4.320 -0.065 0.000 0.220 23 A C 2.094 179.739 177.584 0.102 0.000 1.171 23 A CA 1.590 53.724 52.037 0.162 0.000 0.640 23 A CB -0.499 18.656 19.000 0.258 0.000 0.811 23 A HN 0.494 nan 8.150 nan 0.000 0.451 24 K N 0.160 120.608 120.400 0.081 0.000 2.577 24 K HA 0.214 4.496 4.320 -0.065 0.000 0.210 24 K C 0.931 177.551 176.600 0.033 0.000 1.048 24 K CA 0.070 56.375 56.287 0.030 0.000 1.188 24 K CB 0.246 32.744 32.500 -0.004 0.000 0.910 24 K HN 0.421 nan 8.250 nan 0.000 0.483 25 G N 0.969 109.800 108.800 0.052 0.000 2.631 25 G HA2 -0.105 3.816 3.960 -0.065 0.000 0.271 25 G HA3 -0.105 3.816 3.960 -0.065 0.000 0.271 25 G C 0.525 175.453 174.900 0.046 0.000 1.302 25 G CA -0.143 44.987 45.100 0.050 0.000 1.002 25 G HN 0.132 nan 8.290 nan 0.000 0.519 26 E N -0.923 119.307 120.200 0.051 0.000 2.250 26 E HA 0.019 4.330 4.350 -0.065 0.000 0.192 26 E C 1.657 178.302 176.600 0.074 0.000 0.986 26 E CA 0.487 56.919 56.400 0.052 0.000 0.849 26 E CB 0.141 29.869 29.700 0.047 0.000 0.797 26 E HN 0.534 nan 8.360 nan 0.000 0.482 27 R N 0.158 120.713 120.500 0.093 0.000 2.782 27 R HA 0.332 4.634 4.340 -0.065 0.000 0.293 27 R C -0.430 175.968 176.300 0.163 0.000 1.333 27 R CA -0.551 55.631 56.100 0.137 0.000 1.479 27 R CB 0.429 30.813 30.300 0.141 0.000 1.306 27 R HN -0.146 nan 8.270 nan 0.000 0.654 28 Q N 0.883 120.763 119.800 0.134 0.000 2.260 28 Q HA 0.400 4.701 4.340 -0.065 0.000 0.242 28 Q C -0.416 175.672 176.000 0.147 0.000 0.932 28 Q CA -0.116 55.765 55.803 0.130 0.000 0.891 28 Q CB 2.118 30.906 28.738 0.084 0.000 1.222 28 Q HN 0.369 nan 8.270 nan 0.000 0.453 29 S N 1.844 117.626 115.700 0.137 0.000 2.634 29 S HA 0.668 5.100 4.470 -0.065 0.000 0.296 29 S C -2.382 172.186 174.600 -0.053 0.000 1.104 29 S CA -1.122 57.099 58.200 0.036 0.000 0.920 29 S CB 2.126 65.362 63.200 0.060 0.000 1.111 29 S HN 0.450 nan 8.310 nan 0.000 0.493 30 P HA 0.504 nan 4.420 nan 0.000 0.282 30 P C -0.960 176.126 177.300 -0.356 0.000 1.287 30 P CA -0.411 62.320 63.100 -0.616 0.000 0.792 30 P CB 0.611 31.801 31.700 -0.850 0.000 1.163 31 V N -4.215 115.465 119.914 -0.390 0.000 3.160 31 V HA 0.579 4.660 4.120 -0.065 0.000 0.310 31 V C -0.968 175.020 176.094 -0.176 0.000 1.181 31 V CA -1.077 61.070 62.300 -0.256 0.000 1.047 31 V CB 1.516 33.105 31.823 -0.389 0.000 1.068 31 V HN 0.438 nan 8.190 nan 0.000 0.441 32 D N 0.678 120.981 120.400 -0.161 0.000 2.225 32 D HA 0.479 5.080 4.640 -0.065 0.000 0.248 32 D C -0.409 175.773 176.300 -0.197 0.000 1.096 32 D CA -0.262 53.658 54.000 -0.134 0.000 0.863 32 D CB 1.040 41.773 40.800 -0.111 0.000 1.156 32 D HN 0.663 nan 8.370 nan 0.000 0.450 33 I N 3.521 123.947 120.570 -0.240 0.000 2.301 33 I HA 0.123 4.254 4.170 -0.065 0.000 0.292 33 I C 0.146 176.053 176.117 -0.349 0.000 1.046 33 I CA -0.471 60.588 61.300 -0.403 0.000 1.282 33 I CB 0.934 38.499 38.000 -0.726 0.000 1.409 33 I HN 0.366 nan 8.210 nan 0.000 0.484 34 D N 5.911 126.160 120.400 -0.252 0.000 2.411 34 D HA 0.022 4.624 4.640 -0.065 0.000 0.225 34 D C 1.459 177.659 176.300 -0.165 0.000 1.156 34 D CA -0.156 53.753 54.000 -0.153 0.000 0.874 34 D CB 1.234 41.989 40.800 -0.074 0.000 1.034 34 D HN 0.675 nan 8.370 nan 0.000 0.502 35 T N 1.180 115.610 114.554 -0.207 0.000 2.946 35 T HA -0.192 4.119 4.350 -0.065 0.000 0.271 35 T C 1.292 175.869 174.700 -0.204 0.000 1.104 35 T CA 1.062 63.066 62.100 -0.160 0.000 1.114 35 T CB -0.208 68.590 68.868 -0.116 0.000 0.867 35 T HN 0.476 nan 8.240 nan 0.000 0.513 36 H N 0.105 119.196 119.070 0.035 0.000 2.563 36 H HA 0.230 4.748 4.556 -0.064 0.000 0.264 36 H C 1.602 176.941 175.328 0.018 0.000 0.957 36 H CA 1.048 57.115 56.048 0.033 0.000 1.173 36 H CB 0.299 30.072 29.762 0.019 0.000 1.420 36 H HN 0.451 nan 8.280 nan 0.000 0.551 37 T N -0.064 114.536 114.554 0.078 0.000 2.990 37 T HA 0.260 4.571 4.350 -0.065 0.000 0.250 37 T C 1.098 175.812 174.700 0.024 0.000 1.041 37 T CA 0.081 62.207 62.100 0.043 0.000 1.010 37 T CB 0.297 69.175 68.868 0.017 0.000 1.003 37 T HN 0.281 nan 8.240 nan 0.000 0.499 38 A N 2.161 124.990 122.820 0.016 0.000 2.488 38 A HA 0.398 4.680 4.320 -0.065 0.000 0.249 38 A C 0.256 177.874 177.584 0.056 0.000 1.083 38 A CA -0.091 51.971 52.037 0.041 0.000 0.768 38 A CB 0.074 19.124 19.000 0.083 0.000 1.017 38 A HN 0.292 nan 8.150 nan 0.000 0.496 39 K N 2.464 122.894 120.400 0.049 0.000 2.227 39 K HA 0.256 4.537 4.320 -0.065 0.000 0.280 39 K C -0.920 175.692 176.600 0.019 0.000 1.041 39 K CA -0.490 55.821 56.287 0.039 0.000 0.905 39 K CB 0.444 32.959 32.500 0.024 0.000 1.068 39 K HN 0.673 nan 8.250 nan 0.000 0.470 40 Y N 3.866 124.107 120.300 -0.099 0.000 2.569 40 Y HA 0.031 4.542 4.550 -0.065 0.000 0.332 40 Y C -0.522 175.319 175.900 -0.098 0.000 1.120 40 Y CA -0.098 57.907 58.100 -0.158 0.000 1.416 40 Y CB 0.514 38.883 38.460 -0.151 0.000 1.210 40 Y HN 0.535 nan 8.280 nan 0.000 0.528 41 D N 9.571 129.576 120.400 -0.659 0.000 2.460 41 D HA 0.233 4.835 4.640 -0.065 0.000 0.232 41 D C -1.838 173.996 176.300 -0.775 0.000 1.079 41 D CA -2.362 51.314 54.000 -0.539 0.000 0.864 41 D CB 1.558 42.208 40.800 -0.250 0.000 1.048 41 D HN 0.405 nan 8.370 nan 0.000 0.523 42 P HA -0.160 nan 4.420 nan 0.000 0.219 42 P C 0.954 178.112 177.300 -0.238 0.000 1.146 42 P CA 0.777 63.565 63.100 -0.521 0.000 0.808 42 P CB 0.195 31.759 31.700 -0.228 0.000 0.779 43 S N -1.472 114.113 115.700 -0.192 0.000 2.603 43 S HA 0.072 4.503 4.470 -0.065 0.000 0.220 43 S C 0.894 175.452 174.600 -0.069 0.000 0.967 43 S CA -0.311 57.831 58.200 -0.097 0.000 0.920 43 S CB -1.063 62.095 63.200 -0.069 0.000 0.773 43 S HN 0.056 nan 8.310 nan 0.000 0.529 44 L N 2.419 123.585 121.223 -0.096 0.000 2.367 44 L HA 0.306 4.607 4.340 -0.065 0.000 0.275 44 L C 0.423 177.307 176.870 0.023 0.000 1.129 44 L CA -0.324 54.508 54.840 -0.014 0.000 0.839 44 L CB 0.762 42.803 42.059 -0.029 0.000 1.133 44 L HN 0.167 nan 8.230 nan 0.000 0.453 45 K N 3.961 124.398 120.400 0.061 0.000 2.090 45 K HA 0.399 4.680 4.320 -0.065 0.000 0.250 45 K C -2.331 174.335 176.600 0.111 0.000 1.004 45 K CA -1.729 54.592 56.287 0.056 0.000 0.919 45 K CB 0.240 32.756 32.500 0.027 0.000 1.045 45 K HN 0.271 nan 8.250 nan 0.000 0.471 46 P HA 0.057 nan 4.420 nan 0.000 0.272 46 P C -0.457 176.874 177.300 0.051 0.000 1.223 46 P CA -0.160 63.000 63.100 0.100 0.000 0.784 46 P CB 0.472 32.198 31.700 0.042 0.000 0.923 47 L N 1.204 122.447 121.223 0.033 0.000 2.439 47 L HA 0.211 4.512 4.340 -0.065 0.000 0.269 47 L C 0.791 177.591 176.870 -0.117 0.000 1.179 47 L CA 0.378 55.144 54.840 -0.123 0.000 0.828 47 L CB 0.565 42.494 42.059 -0.216 0.000 1.106 47 L HN 0.362 nan 8.230 nan 0.000 0.467 48 S N 2.054 117.661 115.700 -0.155 0.000 2.669 48 S HA 0.479 4.910 4.470 -0.065 0.000 0.315 48 S C -0.761 173.713 174.600 -0.210 0.000 1.106 48 S CA -0.615 57.498 58.200 -0.144 0.000 1.107 48 S CB 0.809 63.947 63.200 -0.103 0.000 0.990 48 S HN 0.265 nan 8.310 nan 0.000 0.471 49 V N 4.917 124.673 119.914 -0.263 0.000 2.328 49 V HA 0.475 4.556 4.120 -0.065 0.000 0.278 49 V C -0.141 175.737 176.094 -0.359 0.000 1.021 49 V CA -0.588 61.447 62.300 -0.441 0.000 0.838 49 V CB 1.425 32.887 31.823 -0.602 0.000 0.999 49 V HN 0.843 nan 8.190 nan 0.000 0.447 50 S N 5.097 120.648 115.700 -0.248 0.000 2.516 50 S HA 0.458 4.889 4.470 -0.065 0.000 0.268 50 S C -0.321 174.362 174.600 0.140 0.000 1.251 50 S CA -0.392 57.769 58.200 -0.065 0.000 1.153 50 S CB 0.169 63.357 63.200 -0.020 0.000 1.009 50 S HN 0.655 nan 8.310 nan 0.000 0.479 51 Y N 1.668 121.953 120.300 -0.026 0.000 2.584 51 Y HA 0.123 4.636 4.550 -0.062 0.000 0.254 51 Y C 1.812 177.708 175.900 -0.006 0.000 1.177 51 Y CA -1.535 56.552 58.100 -0.022 0.000 1.216 51 Y CB -0.292 38.149 38.460 -0.031 0.000 1.172 51 Y HN 0.600 nan 8.280 nan 0.000 0.529 52 D N -0.660 119.821 120.400 0.135 0.000 2.263 52 D HA -0.168 4.433 4.640 -0.065 0.000 0.208 52 D C 0.690 177.031 176.300 0.068 0.000 0.971 52 D CA 1.031 55.077 54.000 0.077 0.000 0.867 52 D CB 0.154 40.979 40.800 0.041 0.000 0.929 52 D HN 0.246 nan 8.370 nan 0.000 0.492 53 Q N 0.282 120.129 119.800 0.078 0.000 2.175 53 Q HA 0.362 4.663 4.340 -0.065 0.000 0.225 53 Q C 0.001 176.053 176.000 0.087 0.000 0.837 53 Q CA -0.297 55.546 55.803 0.067 0.000 1.032 53 Q CB 1.060 29.829 28.738 0.053 0.000 1.137 53 Q HN 0.312 nan 8.270 nan 0.000 0.483 54 A N 1.007 123.889 122.820 0.104 0.000 2.520 54 A HA 0.281 4.563 4.320 -0.065 0.000 0.245 54 A C 0.089 177.810 177.584 0.229 0.000 1.072 54 A CA 0.482 52.612 52.037 0.156 0.000 0.761 54 A CB 0.228 19.291 19.000 0.105 0.000 1.004 54 A HN 0.086 nan 8.150 nan 0.000 0.499 55 T N 2.792 117.524 114.554 0.298 0.000 2.977 55 T HA 0.413 4.725 4.350 -0.065 0.000 0.346 55 T C 0.273 175.027 174.700 0.090 0.000 1.140 55 T CA -0.114 62.090 62.100 0.174 0.000 1.040 55 T CB 0.270 69.203 68.868 0.109 0.000 1.046 55 T HN 0.889 nan 8.240 nan 0.000 0.494 56 S N 3.104 118.726 115.700 -0.130 0.000 2.580 56 S HA 0.491 4.923 4.470 -0.065 0.000 0.274 56 S C 0.867 175.315 174.600 -0.254 0.000 1.329 56 S CA -0.790 57.059 58.200 -0.584 0.000 1.036 56 S CB 0.906 63.783 63.200 -0.538 0.000 0.919 56 S HN 0.577 nan 8.310 nan 0.000 0.515 57 L N 0.505 121.588 121.223 -0.233 0.000 2.586 57 L HA 0.489 4.791 4.340 -0.065 0.000 0.204 57 L C 1.184 178.033 176.870 -0.035 0.000 1.053 57 L CA -0.024 54.762 54.840 -0.091 0.000 0.856 57 L CB 0.144 42.171 42.059 -0.052 0.000 1.192 57 L HN 0.690 nan 8.230 nan 0.000 0.484 58 R N -0.126 120.347 120.500 -0.044 0.000 2.734 58 R HA 0.587 4.889 4.340 -0.065 0.000 0.271 58 R C -2.038 174.234 176.300 -0.047 0.000 1.021 58 R CA -0.598 55.503 56.100 0.001 0.000 0.893 58 R CB 2.891 33.180 30.300 -0.018 0.000 1.244 58 R HN -0.013 nan 8.270 nan 0.000 0.464 59 I N 4.369 124.890 120.570 -0.081 0.000 2.545 59 I HA 0.510 4.642 4.170 -0.065 0.000 0.292 59 I C -1.607 174.441 176.117 -0.116 0.000 1.040 59 I CA -0.937 60.247 61.300 -0.194 0.000 1.068 59 I CB 1.643 39.348 38.000 -0.493 0.000 1.251 59 I HN 0.646 nan 8.210 nan 0.000 0.424 60 L N 5.034 126.224 121.223 -0.056 0.000 2.434 60 L HA 0.655 4.956 4.340 -0.065 0.000 0.260 60 L C -1.684 175.211 176.870 0.043 0.000 0.983 60 L CA -0.805 54.023 54.840 -0.020 0.000 0.820 60 L CB 1.959 44.012 42.059 -0.009 0.000 1.361 60 L HN 0.539 nan 8.230 nan 0.000 0.410 61 N N 1.989 120.705 118.700 0.026 0.000 2.439 61 N HA 0.227 4.929 4.740 -0.065 0.000 0.249 61 N C -0.396 175.137 175.510 0.038 0.000 1.003 61 N CA -0.424 52.666 53.050 0.066 0.000 0.942 61 N CB 0.928 39.428 38.487 0.022 0.000 1.115 61 N HN 0.868 nan 8.380 nan 0.000 0.505 62 N N 2.793 121.532 118.700 0.065 0.000 2.235 62 N HA 0.202 4.903 4.740 -0.065 0.000 0.209 62 N C 0.478 175.952 175.510 -0.060 0.000 1.122 62 N CA 0.027 53.101 53.050 0.041 0.000 0.845 62 N CB -0.130 38.424 38.487 0.112 0.000 1.004 62 N HN 0.633 nan 8.380 nan 0.000 0.499 63 G N 0.235 108.977 108.800 -0.096 0.000 2.728 63 G HA2 -0.173 3.748 3.960 -0.065 0.000 0.686 63 G HA3 -0.173 3.748 3.960 -0.065 0.000 0.686 63 G C -0.128 174.581 174.900 -0.318 0.000 1.337 63 G CA 0.247 45.174 45.100 -0.288 0.000 0.861 63 G HN 0.711 nan 8.290 nan 0.000 0.597 64 H N -1.490 117.793 119.070 0.354 0.000 4.778 64 H HA -0.008 4.541 4.556 -0.013 0.000 0.078 64 H C 1.138 176.628 175.328 0.271 0.000 0.593 64 H CA 3.012 59.306 56.048 0.411 0.000 1.029 64 H CB -1.626 28.291 29.762 0.258 0.000 0.441 64 H HN 2.456 nan 8.280 nan 0.000 0.772 65 A N 0.098 123.070 122.820 0.253 0.000 2.428 65 A HA 0.545 4.826 4.320 -0.065 0.000 0.304 65 A C -1.736 175.986 177.584 0.231 0.000 1.085 65 A CA -0.446 51.682 52.037 0.153 0.000 0.605 65 A CB 0.333 19.342 19.000 0.015 0.000 1.393 65 A HN 0.637 nan 8.150 nan 0.000 0.541 66 F N 0.295 120.359 119.950 0.190 0.000 2.507 66 F HA 0.754 5.230 4.527 -0.085 0.000 0.325 66 F C -0.530 175.312 175.800 0.070 0.000 1.116 66 F CA -0.789 57.251 58.000 0.067 0.000 0.930 66 F CB 1.322 40.297 39.000 -0.040 0.000 1.146 66 F HN 0.493 nan 8.300 nan 0.000 0.447 67 N N 2.431 121.203 118.700 0.120 0.000 2.399 67 N HA 0.550 5.252 4.740 -0.065 0.000 0.295 67 N C -1.563 173.882 175.510 -0.107 0.000 1.048 67 N CA -0.973 52.082 53.050 0.008 0.000 0.886 67 N CB 2.658 41.161 38.487 0.026 0.000 1.185 67 N HN 0.425 nan 8.380 nan 0.000 0.487 68 V N 2.421 122.119 119.914 -0.359 0.000 2.350 68 V HA 0.184 4.266 4.120 -0.065 0.000 0.276 68 V C -0.121 175.771 176.094 -0.337 0.000 1.028 68 V CA -0.457 61.536 62.300 -0.511 0.000 0.860 68 V CB 1.033 32.204 31.823 -1.087 0.000 0.990 68 V HN 0.658 nan 8.190 nan 0.000 0.453 69 E N 4.138 124.200 120.200 -0.230 0.000 2.242 69 E HA 0.610 4.922 4.350 -0.065 0.000 0.275 69 E C -1.341 175.115 176.600 -0.240 0.000 1.002 69 E CA -0.349 56.000 56.400 -0.086 0.000 0.841 69 E CB 1.727 31.411 29.700 -0.027 0.000 1.109 69 E HN 0.484 nan 8.360 nan 0.000 0.394 70 F N 0.554 120.516 119.950 0.019 0.000 2.556 70 F HA 0.181 4.670 4.527 -0.064 0.000 0.327 70 F C 0.173 176.008 175.800 0.058 0.000 1.059 70 F CA -1.115 56.908 58.000 0.039 0.000 0.953 70 F CB 1.336 40.349 39.000 0.021 0.000 1.227 70 F HN 0.316 nan 8.300 nan 0.000 0.478 71 D N 1.446 121.979 120.400 0.222 0.000 2.338 71 D HA 0.083 4.684 4.640 -0.065 0.000 0.255 71 D C -0.052 176.362 176.300 0.191 0.000 1.237 71 D CA -0.172 53.926 54.000 0.163 0.000 0.883 71 D CB 0.378 41.246 40.800 0.113 0.000 1.087 71 D HN 0.504 nan 8.370 nan 0.000 0.485 72 D N 1.307 121.835 120.400 0.214 0.000 2.525 72 D HA -0.044 4.558 4.640 -0.065 0.000 0.229 72 D C 0.843 177.289 176.300 0.243 0.000 1.202 72 D CA -0.191 53.951 54.000 0.237 0.000 0.828 72 D CB -0.300 40.750 40.800 0.417 0.000 1.008 72 D HN 0.221 nan 8.370 nan 0.000 0.493 73 S N -1.072 114.730 115.700 0.171 0.000 2.489 73 S HA -0.004 4.427 4.470 -0.065 0.000 0.228 73 S C 0.803 175.469 174.600 0.109 0.000 0.995 73 S CA 0.204 58.492 58.200 0.147 0.000 0.934 73 S CB -0.032 63.230 63.200 0.104 0.000 0.771 73 S HN 0.306 nan 8.310 nan 0.000 0.522 74 Q N -0.125 119.722 119.800 0.079 0.000 2.553 74 Q HA 0.353 4.655 4.340 -0.065 0.000 0.293 74 Q C -1.762 174.241 176.000 0.006 0.000 1.038 74 Q CA -0.934 54.893 55.803 0.039 0.000 0.777 74 Q CB 1.087 29.848 28.738 0.038 0.000 1.487 74 Q HN 0.018 nan 8.270 nan 0.000 0.426 75 D N 1.466 121.856 120.400 -0.017 0.000 2.671 75 D HA 0.057 4.658 4.640 -0.065 0.000 0.228 75 D C 0.281 176.579 176.300 -0.003 0.000 1.102 75 D CA 0.534 54.512 54.000 -0.037 0.000 1.044 75 D CB 0.283 41.057 40.800 -0.044 0.000 1.113 75 D HN 0.281 nan 8.370 nan 0.000 0.480 76 K N 0.197 120.607 120.400 0.015 0.000 2.078 76 K HA 0.165 4.446 4.320 -0.065 0.000 0.203 76 K C 0.731 177.363 176.600 0.054 0.000 1.043 76 K CA 0.497 56.808 56.287 0.041 0.000 0.960 76 K CB 0.440 32.978 32.500 0.063 0.000 0.761 76 K HN 0.125 nan 8.250 nan 0.000 0.448 77 A N 1.772 124.615 122.820 0.040 0.000 2.310 77 A HA 0.496 4.777 4.320 -0.065 0.000 0.304 77 A C -0.559 177.101 177.584 0.126 0.000 1.231 77 A CA -0.669 51.416 52.037 0.080 0.000 0.799 77 A CB 0.731 19.638 19.000 -0.156 0.000 1.162 77 A HN 0.060 nan 8.150 nan 0.000 0.486 78 V N 0.583 120.616 119.914 0.198 0.000 3.040 78 V HA 0.906 4.987 4.120 -0.065 0.000 0.312 78 V C -1.083 175.065 176.094 0.090 0.000 1.115 78 V CA -1.025 61.358 62.300 0.139 0.000 0.998 78 V CB 1.721 33.555 31.823 0.019 0.000 1.042 78 V HN 0.975 nan 8.190 nan 0.000 0.433 79 L N 2.330 123.546 121.223 -0.012 0.000 2.362 79 L HA 0.840 5.142 4.340 -0.065 0.000 0.275 79 L C -0.343 176.442 176.870 -0.142 0.000 0.998 79 L CA 0.057 54.767 54.840 -0.217 0.000 0.820 79 L CB 1.471 43.167 42.059 -0.603 0.000 1.270 79 L HN 0.975 nan 8.230 nan 0.000 0.415 80 K N 2.703 123.012 120.400 -0.152 0.000 2.430 80 K HA 0.869 5.150 4.320 -0.065 0.000 0.268 80 K C -0.435 176.088 176.600 -0.128 0.000 1.043 80 K CA -0.672 55.560 56.287 -0.091 0.000 0.899 80 K CB 1.736 34.203 32.500 -0.055 0.000 1.472 80 K HN 0.926 nan 8.250 nan 0.000 0.451 81 G N -0.140 108.609 108.800 -0.085 0.000 2.693 81 G HA2 0.111 4.033 3.960 -0.065 0.000 0.226 81 G HA3 0.111 4.033 3.960 -0.065 0.000 0.226 81 G C 0.447 175.284 174.900 -0.105 0.000 1.354 81 G CA -0.002 45.052 45.100 -0.077 0.000 0.873 81 G HN 1.318 nan 8.290 nan 0.000 0.562 82 G N -0.918 107.849 108.800 -0.056 0.000 2.583 82 G HA2 -0.034 3.888 3.960 -0.065 0.000 0.292 82 G HA3 -0.034 3.888 3.960 -0.065 0.000 0.292 82 G C -0.395 174.510 174.900 0.009 0.000 1.203 82 G CA 1.552 46.636 45.100 -0.027 0.000 0.987 82 G HN 1.614 nan 8.290 nan 0.000 0.554 83 P HA 0.265 nan 4.420 nan 0.000 0.255 83 P C 0.701 177.980 177.300 -0.035 0.000 1.248 83 P CA 0.177 63.279 63.100 0.004 0.000 0.807 83 P CB 0.018 31.738 31.700 0.033 0.000 1.150 84 L N 0.302 121.475 121.223 -0.085 0.000 2.395 84 L HA 0.370 4.672 4.340 -0.065 0.000 0.269 84 L C 0.478 177.376 176.870 0.047 0.000 1.133 84 L CA -0.106 54.706 54.840 -0.046 0.000 0.812 84 L CB 0.434 42.392 42.059 -0.169 0.000 1.125 84 L HN -0.202 nan 8.230 nan 0.000 0.452 85 D N 1.761 122.241 120.400 0.133 0.000 2.408 85 D HA 0.518 5.119 4.640 -0.065 0.000 0.243 85 D C 0.250 176.609 176.300 0.099 0.000 1.075 85 D CA 0.438 54.490 54.000 0.087 0.000 0.832 85 D CB 2.103 42.940 40.800 0.061 0.000 1.162 85 D HN 0.761 nan 8.370 nan 0.000 0.515 86 G N 2.033 110.851 108.800 0.031 0.000 2.728 86 G HA2 -0.173 3.748 3.960 -0.065 0.000 0.294 86 G HA3 -0.173 3.748 3.960 -0.065 0.000 0.294 86 G C -0.393 174.505 174.900 -0.004 0.000 1.342 86 G CA -0.863 44.211 45.100 -0.043 0.000 0.866 86 G HN 0.407 nan 8.290 nan 0.000 0.534 87 T N 0.675 115.162 114.554 -0.113 0.000 2.837 87 T HA 0.612 4.924 4.350 -0.065 0.000 0.285 87 T C -0.918 173.664 174.700 -0.196 0.000 0.984 87 T CA 0.156 62.206 62.100 -0.083 0.000 1.049 87 T CB 1.177 69.973 68.868 -0.120 0.000 0.947 87 T HN 0.497 nan 8.240 nan 0.000 0.472 88 Y N 1.549 121.743 120.300 -0.176 0.000 2.331 88 Y HA 0.448 4.959 4.550 -0.066 0.000 0.334 88 Y C 0.723 176.507 175.900 -0.193 0.000 0.960 88 Y CA -1.034 56.951 58.100 -0.193 0.000 1.130 88 Y CB 1.299 39.682 38.460 -0.128 0.000 1.164 88 Y HN 0.374 nan 8.280 nan 0.000 0.458 89 R N 2.526 122.821 120.500 -0.342 0.000 2.349 89 R HA 0.385 4.686 4.340 -0.065 0.000 0.299 89 R C -0.922 175.266 176.300 -0.185 0.000 1.027 89 R CA -1.111 54.789 56.100 -0.333 0.000 0.958 89 R CB 1.141 31.044 30.300 -0.662 0.000 1.047 89 R HN 0.545 nan 8.270 nan 0.000 0.468 90 L N 4.328 125.479 121.223 -0.120 0.000 2.418 90 L HA 0.097 4.398 4.340 -0.065 0.000 0.274 90 L C 0.553 177.344 176.870 -0.132 0.000 1.135 90 L CA 0.783 55.389 54.840 -0.390 0.000 0.870 90 L CB 0.487 42.171 42.059 -0.624 0.000 1.154 90 L HN 0.792 nan 8.230 nan 0.000 0.462 91 I N 2.661 123.239 120.570 0.014 0.000 3.300 91 I HA 0.164 4.296 4.170 -0.065 0.000 0.279 91 I C -0.222 176.038 176.117 0.239 0.000 1.172 91 I CA 0.098 61.538 61.300 0.232 0.000 1.431 91 I CB 0.301 38.528 38.000 0.379 0.000 1.240 91 I HN 0.899 nan 8.210 nan 0.000 0.453 92 Q N 0.457 120.357 119.800 0.167 0.000 2.633 92 Q HA 0.401 4.702 4.340 -0.065 0.000 0.289 92 Q C -1.261 174.866 176.000 0.213 0.000 0.940 92 Q CA -0.790 55.146 55.803 0.221 0.000 0.785 92 Q CB 1.431 30.265 28.738 0.161 0.000 1.467 92 Q HN 0.166 nan 8.270 nan 0.000 0.401 93 F N -1.001 119.058 119.950 0.181 0.000 2.588 93 F HA 0.916 5.408 4.527 -0.058 0.000 0.310 93 F C -0.977 174.807 175.800 -0.026 0.000 1.082 93 F CA -0.600 57.403 58.000 0.006 0.000 0.929 93 F CB 1.912 40.871 39.000 -0.069 0.000 1.254 93 F HN 0.875 nan 8.300 nan 0.000 0.455 94 H N -0.116 119.010 119.070 0.093 0.000 2.933 94 H HA 0.661 5.180 4.556 -0.060 0.000 0.310 94 H C -2.230 172.897 175.328 -0.335 0.000 1.351 94 H CA -1.195 54.765 56.048 -0.147 0.000 1.137 94 H CB 1.802 31.494 29.762 -0.118 0.000 1.853 94 H HN 0.662 nan 8.280 nan 0.000 0.539 95 F N -0.365 119.445 119.950 -0.233 0.000 2.631 95 F HA 0.496 4.980 4.527 -0.072 0.000 0.328 95 F C 0.079 175.803 175.800 -0.128 0.000 1.067 95 F CA -0.671 57.275 58.000 -0.091 0.000 0.969 95 F CB 1.907 40.971 39.000 0.106 0.000 1.332 95 F HN 0.421 nan 8.300 nan 0.000 0.490 96 H N 0.018 119.392 119.070 0.507 0.000 2.667 96 H HA 0.350 4.870 4.556 -0.060 0.000 0.353 96 H C -1.541 174.104 175.328 0.528 0.000 1.072 96 H CA -0.922 55.309 56.048 0.305 0.000 1.214 96 H CB 2.065 31.977 29.762 0.249 0.000 1.600 96 H HN 0.805 nan 8.280 nan 0.000 0.527 97 W N 1.592 123.128 121.300 0.393 0.000 3.042 97 W HA 0.704 5.314 4.660 -0.083 0.000 0.342 97 W C -0.807 175.929 176.519 0.362 0.000 1.240 97 W CA -1.332 56.217 57.345 0.341 0.000 1.166 97 W CB 0.587 30.268 29.460 0.368 0.000 1.469 97 W HN 0.696 nan 8.180 nan 0.000 0.579 98 G N -0.266 108.835 108.800 0.501 0.000 2.667 98 G HA2 0.433 4.354 3.960 -0.065 0.000 0.310 98 G HA3 0.433 4.354 3.960 -0.065 0.000 0.310 98 G C 0.186 175.322 174.900 0.394 0.000 1.259 98 G CA -0.457 44.891 45.100 0.413 0.000 1.019 98 G HN 0.899 nan 8.290 nan 0.000 0.496 99 S N -1.397 114.491 115.700 0.312 0.000 2.496 99 S HA 0.264 4.695 4.470 -0.065 0.000 0.224 99 S C 0.644 175.353 174.600 0.181 0.000 0.996 99 S CA 0.163 58.508 58.200 0.243 0.000 0.927 99 S CB -0.264 63.059 63.200 0.205 0.000 0.774 99 S HN 0.296 nan 8.310 nan 0.000 0.524 100 L N 0.753 122.075 121.223 0.166 0.000 2.393 100 L HA 0.476 4.777 4.340 -0.065 0.000 0.260 100 L C -0.080 176.844 176.870 0.089 0.000 1.002 100 L CA -0.874 54.031 54.840 0.107 0.000 0.818 100 L CB 1.652 43.764 42.059 0.088 0.000 1.369 100 L HN -0.198 nan 8.230 nan 0.000 0.412 101 D N 1.289 121.722 120.400 0.055 0.000 2.263 101 D HA -0.095 4.507 4.640 -0.065 0.000 0.208 101 D C 1.677 177.985 176.300 0.014 0.000 0.971 101 D CA 1.291 55.313 54.000 0.038 0.000 0.867 101 D CB 0.082 40.893 40.800 0.019 0.000 0.929 101 D HN 0.796 nan 8.370 nan 0.000 0.492 102 G N -0.155 108.644 108.800 -0.001 0.000 3.088 102 G HA2 0.025 3.946 3.960 -0.065 0.000 0.212 102 G HA3 0.025 3.946 3.960 -0.065 0.000 0.212 102 G C 0.353 175.202 174.900 -0.086 0.000 1.173 102 G CA -0.091 44.981 45.100 -0.046 0.000 0.779 102 G HN 0.358 nan 8.290 nan 0.000 0.540 103 Q N -3.292 116.464 119.800 -0.075 0.000 2.534 103 Q HA 0.611 4.912 4.340 -0.065 0.000 0.290 103 Q C 0.061 175.939 176.000 -0.204 0.000 0.991 103 Q CA -0.533 55.134 55.803 -0.226 0.000 0.783 103 Q CB 1.525 30.148 28.738 -0.192 0.000 1.470 103 Q HN 0.342 nan 8.270 nan 0.000 0.406 104 G N 0.629 109.103 108.800 -0.543 0.000 3.505 104 G HA2 -0.150 3.771 3.960 -0.065 0.000 0.210 104 G HA3 -0.150 3.771 3.960 -0.065 0.000 0.210 104 G C 0.082 174.897 174.900 -0.142 0.000 1.047 104 G CA 0.084 45.038 45.100 -0.242 0.000 0.884 104 G HN 1.127 nan 8.290 nan 0.000 0.434 105 S N 0.531 116.189 115.700 -0.069 0.000 2.600 105 S HA 0.563 4.995 4.470 -0.065 0.000 0.265 105 S C 0.820 175.451 174.600 0.051 0.000 1.325 105 S CA 0.703 59.005 58.200 0.170 0.000 1.002 105 S CB 1.972 65.412 63.200 0.400 0.000 0.921 105 S HN 0.393 nan 8.310 nan 0.000 0.554 106 E N 0.412 120.728 120.200 0.193 0.000 2.110 106 E HA 0.057 4.369 4.350 -0.065 0.000 0.193 106 E C -0.094 176.508 176.600 0.003 0.000 0.950 106 E CA 0.380 56.838 56.400 0.096 0.000 0.840 106 E CB -0.130 29.581 29.700 0.017 0.000 0.809 106 E HN 0.762 nan 8.360 nan 0.000 0.465 107 H N 0.638 119.820 119.070 0.186 0.000 2.615 107 H HA 0.167 4.684 4.556 -0.065 0.000 0.363 107 H C -0.042 175.437 175.328 0.251 0.000 1.148 107 H CA 0.414 56.569 56.048 0.177 0.000 1.401 107 H CB 1.037 30.941 29.762 0.235 0.000 1.461 107 H HN 0.004 nan 8.280 nan 0.000 0.588 108 T N -0.979 113.687 114.554 0.186 0.000 2.906 108 T HA 0.580 4.891 4.350 -0.065 0.000 0.295 108 T C -0.909 173.756 174.700 -0.057 0.000 1.061 108 T CA -1.021 61.087 62.100 0.013 0.000 1.000 108 T CB 1.213 70.041 68.868 -0.066 0.000 1.103 108 T HN 0.268 nan 8.240 nan 0.000 0.486 109 V N 2.535 122.362 119.914 -0.144 0.000 2.350 109 V HA 0.360 4.441 4.120 -0.065 0.000 0.285 109 V C -0.367 175.639 176.094 -0.148 0.000 1.014 109 V CA -0.576 61.617 62.300 -0.179 0.000 0.831 109 V CB 0.658 32.418 31.823 -0.105 0.000 1.000 109 V HN 1.115 nan 8.190 nan 0.000 0.433 110 D N 3.901 124.215 120.400 -0.144 0.000 2.708 110 D HA -0.211 4.390 4.640 -0.065 0.000 0.236 110 D C 0.970 177.217 176.300 -0.089 0.000 1.146 110 D CA 1.256 55.202 54.000 -0.091 0.000 0.662 110 D CB -0.729 40.039 40.800 -0.053 0.000 1.059 110 D HN 0.954 nan 8.370 nan 0.000 0.428 111 K N -2.466 117.872 120.400 -0.104 0.000 3.547 111 K HA -0.277 4.004 4.320 -0.065 0.000 0.309 111 K C 0.498 177.016 176.600 -0.135 0.000 1.324 111 K CA 1.553 57.780 56.287 -0.100 0.000 0.988 111 K CB -0.583 31.873 32.500 -0.073 0.000 1.261 111 K HN 0.402 nan 8.250 nan 0.000 0.444 112 K N 2.305 122.596 120.400 -0.181 0.000 2.297 112 K HA 0.149 4.430 4.320 -0.065 0.000 0.286 112 K C -0.678 175.720 176.600 -0.338 0.000 1.053 112 K CA -0.163 55.959 56.287 -0.276 0.000 0.940 112 K CB 0.629 32.916 32.500 -0.355 0.000 1.019 112 K HN -0.020 nan 8.250 nan 0.000 0.475 113 K N 3.211 123.416 120.400 -0.326 0.000 2.130 113 K HA 0.215 4.497 4.320 -0.065 0.000 0.268 113 K C -0.891 175.499 176.600 -0.349 0.000 0.983 113 K CA -0.620 55.498 56.287 -0.281 0.000 0.893 113 K CB 0.960 33.293 32.500 -0.278 0.000 1.066 113 K HN 0.406 nan 8.250 nan 0.000 0.450 114 Y N -0.378 119.832 120.300 -0.150 0.000 2.545 114 Y HA 0.232 4.743 4.550 -0.065 0.000 0.324 114 Y C 1.309 177.203 175.900 -0.009 0.000 1.220 114 Y CA -0.324 57.737 58.100 -0.065 0.000 1.290 114 Y CB 1.244 39.704 38.460 0.001 0.000 1.355 114 Y HN 0.732 nan 8.280 nan 0.000 0.516 115 A N 0.783 123.738 122.820 0.225 0.000 1.969 115 A HA 0.332 4.613 4.320 -0.065 0.000 0.218 115 A C 0.773 178.501 177.584 0.239 0.000 1.169 115 A CA 1.759 53.894 52.037 0.164 0.000 0.635 115 A CB -0.556 18.517 19.000 0.123 0.000 0.810 115 A HN 0.760 nan 8.150 nan 0.000 0.445 116 A N -1.860 121.150 122.820 0.317 0.000 2.564 116 A HA 0.662 4.943 4.320 -0.065 0.000 0.291 116 A C -1.037 176.807 177.584 0.433 0.000 1.102 116 A CA -0.160 52.129 52.037 0.420 0.000 0.660 116 A CB 0.720 20.011 19.000 0.484 0.000 1.283 116 A HN 0.238 nan 8.150 nan 0.000 0.430 117 E N 0.004 120.474 120.200 0.449 0.000 2.278 117 E HA 0.502 4.813 4.350 -0.065 0.000 0.272 117 E C -2.055 174.627 176.600 0.137 0.000 0.890 117 E CA -0.640 55.933 56.400 0.288 0.000 0.770 117 E CB 1.737 31.593 29.700 0.259 0.000 1.212 117 E HN 0.758 nan 8.360 nan 0.000 0.415 118 L N 4.747 125.976 121.223 0.009 0.000 2.289 118 L HA 0.418 4.719 4.340 -0.065 0.000 0.285 118 L C -1.452 175.316 176.870 -0.170 0.000 1.049 118 L CA -0.060 54.585 54.840 -0.326 0.000 0.804 118 L CB 0.892 42.740 42.059 -0.352 0.000 1.195 118 L HN 0.622 nan 8.230 nan 0.000 0.428 119 H N 5.604 124.483 119.070 -0.318 0.000 2.587 119 H HA 0.462 4.978 4.556 -0.066 0.000 0.325 119 H C -1.018 174.199 175.328 -0.185 0.000 1.012 119 H CA -0.842 55.093 56.048 -0.189 0.000 1.213 119 H CB 1.379 31.023 29.762 -0.196 0.000 1.431 119 H HN 0.497 nan 8.280 nan 0.000 0.492 120 L N 4.696 125.963 121.223 0.074 0.000 2.264 120 L HA 0.254 4.556 4.340 -0.065 0.000 0.287 120 L C -0.466 176.421 176.870 0.028 0.000 1.039 120 L CA -0.686 54.187 54.840 0.056 0.000 0.829 120 L CB 1.094 43.222 42.059 0.114 0.000 1.211 120 L HN 0.376 nan 8.230 nan 0.000 0.427 121 V N 2.849 122.744 119.914 -0.032 0.000 2.432 121 V HA 0.339 4.421 4.120 -0.065 0.000 0.275 121 V C -0.388 175.637 176.094 -0.115 0.000 1.043 121 V CA -0.603 61.704 62.300 0.012 0.000 0.925 121 V CB 0.732 32.629 31.823 0.123 0.000 0.985 121 V HN 0.614 nan 8.190 nan 0.000 0.466 122 H N 3.385 122.498 119.070 0.072 0.000 2.747 122 H HA 0.666 5.184 4.556 -0.062 0.000 0.371 122 H C -0.698 174.803 175.328 0.288 0.000 1.161 122 H CA -0.712 55.404 56.048 0.114 0.000 1.167 122 H CB 1.660 31.454 29.762 0.053 0.000 1.732 122 H HN 0.788 nan 8.280 nan 0.000 0.544 123 W N 1.043 122.518 121.300 0.292 0.000 2.736 123 W HA 0.419 5.040 4.660 -0.065 0.000 0.335 123 W C -0.748 175.806 176.519 0.058 0.000 1.059 123 W CA -0.919 56.557 57.345 0.219 0.000 1.226 123 W CB 0.986 30.514 29.460 0.114 0.000 1.416 123 W HN 0.448 nan 8.180 nan 0.000 0.505 124 N N 3.320 122.040 118.700 0.034 0.000 2.434 124 N HA -0.020 4.682 4.740 -0.065 0.000 0.268 124 N C 0.700 176.126 175.510 -0.140 0.000 1.256 124 N CA 0.666 53.358 53.050 -0.597 0.000 0.914 124 N CB 0.857 39.066 38.487 -0.462 0.000 1.088 124 N HN 0.538 nan 8.380 nan 0.000 0.478 128 Y N 1.013 121.370 120.300 0.096 0.000 2.490 128 Y HA 0.288 4.799 4.550 -0.065 0.000 0.281 128 Y C 1.687 177.643 175.900 0.094 0.000 1.174 128 Y CA 0.919 59.071 58.100 0.087 0.000 1.295 128 Y CB 0.712 39.211 38.460 0.065 0.000 1.062 128 Y HN 0.461 nan 8.280 nan 0.000 0.522 129 G N 0.671 109.644 108.800 0.288 0.000 2.609 129 G HA2 -0.374 3.547 3.960 -0.065 0.000 0.235 129 G HA3 -0.374 3.547 3.960 -0.065 0.000 0.235 129 G C -0.033 174.911 174.900 0.073 0.000 1.177 129 G CA 0.820 46.049 45.100 0.215 0.000 0.707 129 G HN 0.544 nan 8.290 nan 0.000 0.513 130 D N -2.002 118.257 120.400 -0.235 0.000 2.599 130 D HA 0.566 5.167 4.640 -0.065 0.000 0.252 130 D C 0.932 176.680 176.300 -0.921 0.000 1.232 130 D CA -0.079 53.477 54.000 -0.739 0.000 0.819 130 D CB 1.029 41.618 40.800 -0.351 0.000 1.401 130 D HN 0.450 nan 8.370 nan 0.000 0.429 131 V N 1.006 120.212 119.914 -1.179 0.000 2.407 131 V HA -0.038 4.043 4.120 -0.065 0.000 0.248 131 V C 2.447 178.329 176.094 -0.353 0.000 1.055 131 V CA 2.172 64.002 62.300 -0.784 0.000 1.049 131 V CB -1.151 30.290 31.823 -0.637 0.000 0.662 131 V HN 0.824 nan 8.190 nan 0.000 0.455 132 G N 0.164 108.791 108.800 -0.289 0.000 2.440 132 G HA2 -0.218 3.703 3.960 -0.065 0.000 0.218 132 G HA3 -0.218 3.703 3.960 -0.065 0.000 0.218 132 G C 1.676 176.487 174.900 -0.148 0.000 1.154 132 G CA 0.690 45.686 45.100 -0.172 0.000 0.767 132 G HN 0.400 nan 8.290 nan 0.000 0.552 133 K N 0.894 121.203 120.400 -0.152 0.000 2.062 133 K HA 0.156 4.438 4.320 -0.065 0.000 0.205 133 K C 2.908 179.386 176.600 -0.203 0.000 1.051 133 K CA 1.033 57.246 56.287 -0.123 0.000 0.941 133 K CB -0.886 31.592 32.500 -0.037 0.000 0.719 133 K HN 0.240 nan 8.250 nan 0.000 0.440 134 A N 1.788 124.516 122.820 -0.153 0.000 1.917 134 A HA -0.165 4.116 4.320 -0.065 0.000 0.219 134 A C 2.364 179.844 177.584 -0.174 0.000 1.182 134 A CA 2.281 54.230 52.037 -0.146 0.000 0.633 134 A CB -0.997 18.095 19.000 0.153 0.000 0.819 134 A HN 0.173 nan 8.150 nan 0.000 0.448 135 V N -2.533 117.307 119.914 -0.123 0.000 2.720 135 V HA -0.237 3.845 4.120 -0.065 0.000 0.256 135 V C 1.736 177.761 176.094 -0.114 0.000 1.082 135 V CA 2.093 64.338 62.300 -0.092 0.000 1.101 135 V CB -1.149 30.629 31.823 -0.075 0.000 0.693 135 V HN 0.644 nan 8.190 nan 0.000 0.479 136 Q N 0.152 119.856 119.800 -0.160 0.000 2.444 136 Q HA 0.137 4.438 4.340 -0.065 0.000 0.206 136 Q C 0.110 175.998 176.000 -0.188 0.000 0.948 136 Q CA 0.238 55.953 55.803 -0.147 0.000 0.946 136 Q CB 0.145 28.801 28.738 -0.136 0.000 1.027 136 Q HN 0.679 nan 8.270 nan 0.000 0.513 137 Q N -0.679 118.964 119.800 -0.263 0.000 2.348 137 Q HA 0.226 4.528 4.340 -0.065 0.000 0.271 137 Q C -2.052 173.885 176.000 -0.106 0.000 1.067 137 Q CA -2.317 53.327 55.803 -0.266 0.000 0.839 137 Q CB 1.092 29.440 28.738 -0.650 0.000 1.354 137 Q HN -0.143 nan 8.270 nan 0.000 0.447 138 P HA -0.137 nan 4.420 nan 0.000 0.218 138 P C 0.074 177.407 177.300 0.055 0.000 1.149 138 P CA 1.397 64.509 63.100 0.020 0.000 0.817 138 P CB 0.301 32.025 31.700 0.039 0.000 0.785 139 D N -2.180 118.282 120.400 0.103 0.000 2.788 139 D HA 0.163 4.764 4.640 -0.065 0.000 0.289 139 D C 1.467 177.946 176.300 0.298 0.000 1.340 139 D CA -0.454 53.661 54.000 0.192 0.000 0.831 139 D CB -0.884 40.052 40.800 0.226 0.000 1.103 139 D HN 0.012 nan 8.370 nan 0.000 0.476 140 G N 0.210 109.110 108.800 0.165 0.000 2.403 140 G HA2 0.092 4.014 3.960 -0.065 0.000 0.216 140 G HA3 0.092 4.014 3.960 -0.065 0.000 0.216 140 G C 0.626 175.728 174.900 0.337 0.000 1.154 140 G CA 0.310 45.522 45.100 0.188 0.000 0.784 140 G HN 0.301 nan 8.290 nan 0.000 0.538 141 L N -0.189 121.185 121.223 0.251 0.000 2.319 141 L HA 0.745 5.046 4.340 -0.065 0.000 0.267 141 L C -0.569 176.321 176.870 0.033 0.000 1.011 141 L CA -1.124 53.852 54.840 0.227 0.000 0.818 141 L CB 2.434 44.525 42.059 0.053 0.000 1.316 141 L HN 0.053 nan 8.230 nan 0.000 0.432 142 A N 2.000 124.761 122.820 -0.098 0.000 2.357 142 A HA 0.726 5.007 4.320 -0.065 0.000 0.295 142 A C -1.131 176.276 177.584 -0.294 0.000 1.121 142 A CA -0.425 51.349 52.037 -0.439 0.000 0.742 142 A CB 1.445 19.888 19.000 -0.928 0.000 1.181 142 A HN 0.336 nan 8.150 nan 0.000 0.454 143 V N 3.239 122.853 119.914 -0.499 0.000 2.448 143 V HA 0.411 4.493 4.120 -0.065 0.000 0.295 143 V C -0.540 175.381 176.094 -0.287 0.000 1.025 143 V CA -0.567 61.458 62.300 -0.458 0.000 0.859 143 V CB 1.430 32.638 31.823 -1.025 0.000 0.988 143 V HN 0.802 nan 8.190 nan 0.000 0.431 144 L N 4.997 126.187 121.223 -0.055 0.000 2.257 144 L HA 0.779 5.080 4.340 -0.065 0.000 0.290 144 L C 0.591 177.523 176.870 0.103 0.000 1.044 144 L CA 0.358 55.198 54.840 -0.000 0.000 0.810 144 L CB 0.776 42.852 42.059 0.028 0.000 1.193 144 L HN 0.731 nan 8.230 nan 0.000 0.425 145 G N 6.438 115.324 108.800 0.143 0.000 2.343 145 G HA2 0.627 4.548 3.960 -0.065 0.000 0.319 145 G HA3 0.627 4.548 3.960 -0.065 0.000 0.319 145 G C -0.868 173.972 174.900 -0.101 0.000 1.126 145 G CA -0.418 44.777 45.100 0.159 0.000 0.889 145 G HN 0.583 nan 8.290 nan 0.000 0.457 146 I N 1.638 122.133 120.570 -0.125 0.000 2.466 146 I HA 0.325 4.456 4.170 -0.065 0.000 0.289 146 I C -0.838 175.180 176.117 -0.166 0.000 1.026 146 I CA -0.692 60.512 61.300 -0.160 0.000 1.078 146 I CB 2.127 40.102 38.000 -0.042 0.000 1.249 146 I HN 0.244 nan 8.210 nan 0.000 0.429 147 F N 5.894 125.813 119.950 -0.051 0.000 2.399 147 F HA 0.419 4.907 4.527 -0.065 0.000 0.342 147 F C -0.076 175.657 175.800 -0.112 0.000 1.106 147 F CA -0.418 57.466 58.000 -0.194 0.000 1.196 147 F CB 0.736 39.275 39.000 -0.769 0.000 1.163 147 F HN 0.147 nan 8.300 nan 0.000 0.547 148 L N 3.592 124.950 121.223 0.225 0.000 2.341 148 L HA 0.458 4.759 4.340 -0.065 0.000 0.278 148 L C -0.338 176.670 176.870 0.229 0.000 1.005 148 L CA -0.696 54.264 54.840 0.199 0.000 0.818 148 L CB 1.714 43.908 42.059 0.224 0.000 1.259 148 L HN 0.588 nan 8.230 nan 0.000 0.418 149 K N 2.030 122.544 120.400 0.191 0.000 2.328 149 K HA 0.783 5.064 4.320 -0.065 0.000 0.246 149 K C -1.204 175.456 176.600 0.100 0.000 0.955 149 K CA -0.885 55.527 56.287 0.208 0.000 0.817 149 K CB 2.062 34.715 32.500 0.256 0.000 1.208 149 K HN 0.180 nan 8.250 nan 0.000 0.432 150 V N 1.994 121.948 119.914 0.066 0.000 2.488 150 V HA 0.453 4.534 4.120 -0.065 0.000 0.277 150 V C 0.618 176.723 176.094 0.020 0.000 1.046 150 V CA 0.786 63.097 62.300 0.019 0.000 0.986 150 V CB 0.416 32.240 31.823 0.001 0.000 0.989 150 V HN 1.113 nan 8.190 nan 0.000 0.475 151 G N 3.692 112.497 108.800 0.008 0.000 3.074 151 G HA2 0.288 4.209 3.960 -0.065 0.000 0.127 151 G HA3 0.288 4.209 3.960 -0.065 0.000 0.127 151 G C -0.144 174.757 174.900 0.001 0.000 1.216 151 G CA 0.311 45.417 45.100 0.010 0.000 1.390 151 G HN 0.818 nan 8.290 nan 0.000 0.676 152 S N 0.459 116.163 115.700 0.007 0.000 2.632 152 S HA 0.719 5.150 4.470 -0.065 0.000 0.271 152 S C 0.509 175.110 174.600 0.001 0.000 1.260 152 S CA 0.401 58.603 58.200 0.003 0.000 1.010 152 S CB 1.461 64.666 63.200 0.008 0.000 0.965 152 S HN 1.756 nan 8.310 nan 0.000 0.534 153 A N 1.083 123.902 122.820 -0.002 0.000 2.483 153 A HA 0.442 4.724 4.320 -0.065 0.000 0.238 153 A C 0.260 177.854 177.584 0.017 0.000 1.070 153 A CA -0.286 51.750 52.037 -0.002 0.000 0.770 153 A CB -0.142 18.857 19.000 -0.002 0.000 1.008 153 A HN 0.760 nan 8.150 nan 0.000 0.497 154 K N 2.804 123.220 120.400 0.027 0.000 2.292 154 K HA 0.455 4.736 4.320 -0.065 0.000 0.270 154 K C -2.297 174.347 176.600 0.073 0.000 1.062 154 K CA -2.215 54.106 56.287 0.056 0.000 0.916 154 K CB 1.086 33.634 32.500 0.079 0.000 1.166 154 K HN 0.284 nan 8.250 nan 0.000 0.458 155 P HA -0.154 nan 4.420 nan 0.000 0.215 155 P C 0.916 178.286 177.300 0.115 0.000 1.157 155 P CA 1.403 64.547 63.100 0.073 0.000 0.874 155 P CB 0.213 31.945 31.700 0.053 0.000 0.790 156 G N -0.858 108.017 108.800 0.125 0.000 2.535 156 G HA2 -0.204 3.717 3.960 -0.065 0.000 0.218 156 G HA3 -0.204 3.717 3.960 -0.065 0.000 0.218 156 G C 1.292 176.403 174.900 0.353 0.000 1.122 156 G CA 0.270 45.477 45.100 0.179 0.000 0.769 156 G HN 0.249 nan 8.290 nan 0.000 0.549 157 L N -0.507 120.894 121.223 0.296 0.000 2.529 157 L HA 0.330 4.632 4.340 -0.065 0.000 0.223 157 L C 2.453 179.483 176.870 0.266 0.000 1.113 157 L CA 0.850 55.893 54.840 0.338 0.000 0.861 157 L CB 0.135 42.336 42.059 0.236 0.000 1.012 157 L HN 0.161 nan 8.230 nan 0.000 0.461 158 Q N 0.254 120.178 119.800 0.207 0.000 2.135 158 Q HA -0.226 4.075 4.340 -0.065 0.000 0.204 158 Q C 2.075 178.184 176.000 0.183 0.000 0.981 158 Q CA 1.830 57.722 55.803 0.148 0.000 0.856 158 Q CB -0.061 28.740 28.738 0.105 0.000 0.902 158 Q HN 0.441 nan 8.270 nan 0.000 0.425 159 K N -1.046 119.530 120.400 0.293 0.000 2.097 159 K HA -0.108 4.173 4.320 -0.065 0.000 0.206 159 K C 1.912 178.710 176.600 0.329 0.000 1.049 159 K CA 1.380 57.877 56.287 0.351 0.000 0.933 159 K CB -0.039 32.768 32.500 0.511 0.000 0.717 159 K HN 0.092 nan 8.250 nan 0.000 0.442 160 V N 0.707 120.768 119.914 0.244 0.000 2.307 160 V HA -0.203 3.878 4.120 -0.065 0.000 0.245 160 V C 2.241 178.265 176.094 -0.117 0.000 1.045 160 V CA 1.358 63.635 62.300 -0.040 0.000 1.024 160 V CB -0.248 31.611 31.823 0.060 0.000 0.651 160 V HN 0.064 nan 8.190 nan 0.000 0.449 161 V N 0.379 120.297 119.914 0.006 0.000 2.287 161 V HA -0.276 3.805 4.120 -0.065 0.000 0.248 161 V C 2.270 178.320 176.094 -0.073 0.000 1.053 161 V CA 2.267 64.548 62.300 -0.032 0.000 1.027 161 V CB -0.736 31.089 31.823 0.004 0.000 0.646 161 V HN 0.564 nan 8.190 nan 0.000 0.447 162 D N -0.516 119.873 120.400 -0.018 0.000 2.218 162 D HA -0.114 4.487 4.640 -0.065 0.000 0.204 162 D C 1.919 178.190 176.300 -0.048 0.000 0.976 162 D CA 1.131 55.122 54.000 -0.016 0.000 0.853 162 D CB -0.042 40.779 40.800 0.036 0.000 0.939 162 D HN 0.380 nan 8.370 nan 0.000 0.481 163 V N 0.693 120.554 119.914 -0.088 0.000 3.541 163 V HA 0.003 4.084 4.120 -0.065 0.000 0.267 163 V C 2.085 178.037 176.094 -0.237 0.000 1.213 163 V CA 0.277 62.496 62.300 -0.134 0.000 1.149 163 V CB -0.177 31.562 31.823 -0.141 0.000 0.822 163 V HN 0.135 nan 8.190 nan 0.000 0.462 164 L N -0.367 120.674 121.223 -0.303 0.000 2.187 164 L HA -0.173 4.129 4.340 -0.065 0.000 0.213 164 L C 2.252 178.982 176.870 -0.234 0.000 1.100 164 L CA 1.616 56.234 54.840 -0.370 0.000 0.765 164 L CB -0.708 41.093 42.059 -0.430 0.000 0.904 164 L HN 0.350 nan 8.230 nan 0.000 0.437 165 D N -0.027 120.278 120.400 -0.158 0.000 2.149 165 D HA -0.144 4.457 4.640 -0.065 0.000 0.198 165 D C 2.291 178.533 176.300 -0.097 0.000 0.990 165 D CA 1.818 55.754 54.000 -0.107 0.000 0.839 165 D CB 0.025 40.781 40.800 -0.074 0.000 0.948 165 D HN 0.394 nan 8.370 nan 0.000 0.460 166 S N 0.310 115.948 115.700 -0.103 0.000 2.522 166 S HA -0.045 4.386 4.470 -0.065 0.000 0.227 166 S C 1.628 176.172 174.600 -0.094 0.000 0.986 166 S CA 0.028 58.178 58.200 -0.083 0.000 0.929 166 S CB -0.402 62.758 63.200 -0.067 0.000 0.769 166 S HN 0.466 nan 8.310 nan 0.000 0.529 167 I N -2.152 118.340 120.570 -0.131 0.000 3.283 167 I HA 0.500 4.631 4.170 -0.065 0.000 0.342 167 I C 1.033 177.082 176.117 -0.113 0.000 1.510 167 I CA -0.742 60.485 61.300 -0.122 0.000 1.006 167 I CB 0.485 38.389 38.000 -0.161 0.000 1.596 167 I HN -0.081 nan 8.210 nan 0.000 0.509 168 K N 1.629 121.973 120.400 -0.092 0.000 2.057 168 K HA -0.054 4.228 4.320 -0.065 0.000 0.207 168 K C 0.776 177.348 176.600 -0.047 0.000 1.049 168 K CA 1.876 58.119 56.287 -0.074 0.000 0.931 168 K CB 0.080 32.545 32.500 -0.059 0.000 0.714 168 K HN 0.706 nan 8.250 nan 0.000 0.440 169 T N -1.364 113.167 114.554 -0.040 0.000 2.952 169 T HA 0.226 4.537 4.350 -0.065 0.000 0.286 169 T C -0.537 174.146 174.700 -0.029 0.000 1.024 169 T CA -1.087 60.997 62.100 -0.027 0.000 1.029 169 T CB 1.821 70.674 68.868 -0.025 0.000 1.094 169 T HN 0.059 nan 8.240 nan 0.000 0.515 170 K N 0.183 120.566 120.400 -0.030 0.000 2.511 170 K HA 0.259 4.540 4.320 -0.065 0.000 0.280 170 K C 1.402 177.972 176.600 -0.051 0.000 1.008 170 K CA 1.333 57.590 56.287 -0.049 0.000 1.050 170 K CB -0.664 31.787 32.500 -0.081 0.000 0.889 170 K HN 1.121 nan 8.250 nan 0.000 0.484 171 G N 3.087 111.860 108.800 -0.044 0.000 2.241 171 G HA2 -0.206 3.716 3.960 -0.065 0.000 0.244 171 G HA3 -0.206 3.716 3.960 -0.065 0.000 0.244 171 G C -0.195 174.686 174.900 -0.032 0.000 0.998 171 G CA -0.114 44.962 45.100 -0.038 0.000 0.621 171 G HN 0.553 nan 8.290 nan 0.000 0.519 172 K N 1.467 121.846 120.400 -0.034 0.000 2.270 172 K HA 0.588 4.869 4.320 -0.065 0.000 0.276 172 K C 0.507 177.082 176.600 -0.040 0.000 1.023 172 K CA 0.632 56.896 56.287 -0.038 0.000 0.955 172 K CB 1.448 33.920 32.500 -0.047 0.000 0.975 172 K HN 0.779 nan 8.250 nan 0.000 0.471 173 S N -0.254 115.422 115.700 -0.040 0.000 2.627 173 S HA 0.866 5.298 4.470 -0.065 0.000 0.283 173 S C -1.204 173.370 174.600 -0.043 0.000 1.127 173 S CA -0.981 57.194 58.200 -0.043 0.000 0.863 173 S CB 2.211 65.395 63.200 -0.028 0.000 1.121 173 S HN 0.601 nan 8.310 nan 0.000 0.479 174 A N 0.970 123.763 122.820 -0.045 0.000 2.520 174 A HA 0.670 4.951 4.320 -0.065 0.000 0.298 174 A C -1.355 176.243 177.584 0.023 0.000 1.051 174 A CA -0.821 51.204 52.037 -0.020 0.000 0.690 174 A CB 0.981 19.956 19.000 -0.042 0.000 1.281 174 A HN 0.796 nan 8.150 nan 0.000 0.402 175 D N 0.574 121.002 120.400 0.045 0.000 2.455 175 D HA 0.304 4.905 4.640 -0.065 0.000 0.241 175 D C -1.202 175.201 176.300 0.172 0.000 1.138 175 D CA 1.336 55.376 54.000 0.067 0.000 0.877 175 D CB 0.659 41.481 40.800 0.037 0.000 1.187 175 D HN 0.325 nan 8.370 nan 0.000 0.451 176 F N 1.982 121.889 119.950 -0.072 0.000 2.971 176 F HA 0.084 4.579 4.527 -0.054 0.000 0.373 176 F C -0.145 175.619 175.800 -0.061 0.000 1.288 176 F CA -0.602 57.355 58.000 -0.072 0.000 1.204 176 F CB 0.491 39.416 39.000 -0.125 0.000 1.852 176 F HN 0.076 nan 8.300 nan 0.000 0.624 177 T N -0.979 113.450 114.554 -0.208 0.000 2.927 177 T HA 0.369 4.680 4.350 -0.065 0.000 0.281 177 T C 0.410 174.970 174.700 -0.233 0.000 0.998 177 T CA -0.276 61.715 62.100 -0.182 0.000 1.019 177 T CB 1.289 70.103 68.868 -0.090 0.000 1.061 177 T HN 0.485 nan 8.240 nan 0.000 0.518 178 N N -1.431 117.190 118.700 -0.132 0.000 2.741 178 N HA -0.184 4.518 4.740 -0.065 0.000 0.250 178 N C -0.958 174.497 175.510 -0.092 0.000 1.115 178 N CA 0.581 53.577 53.050 -0.091 0.000 0.724 178 N CB -1.845 36.593 38.487 -0.080 0.000 1.090 178 N HN 0.659 nan 8.380 nan 0.000 0.558 179 F N 1.558 121.368 119.950 -0.234 0.000 2.420 179 F HA 0.348 4.841 4.527 -0.056 0.000 0.352 179 F C 0.255 176.126 175.800 0.117 0.000 1.108 179 F CA -1.038 56.891 58.000 -0.119 0.000 1.162 179 F CB 0.756 39.662 39.000 -0.156 0.000 1.118 179 F HN -0.040 nan 8.300 nan 0.000 0.510 180 D N 8.618 128.591 120.400 -0.712 0.000 2.359 180 D HA 0.253 4.854 4.640 -0.065 0.000 0.230 180 D C -1.730 174.256 176.300 -0.524 0.000 1.118 180 D CA -2.464 51.298 54.000 -0.396 0.000 0.844 180 D CB 1.702 42.347 40.800 -0.259 0.000 1.059 180 D HN 0.314 nan 8.370 nan 0.000 0.493 181 P HA -0.067 nan 4.420 nan 0.000 0.226 181 P C 1.003 178.365 177.300 0.104 0.000 1.153 181 P CA 0.381 63.540 63.100 0.100 0.000 0.777 181 P CB 0.467 32.155 31.700 -0.019 0.000 0.794 182 R N -0.127 120.436 120.500 0.104 0.000 2.193 182 R HA -0.012 4.290 4.340 -0.065 0.000 0.229 182 R C 2.477 178.796 176.300 0.031 0.000 1.110 182 R CA 1.210 57.373 56.100 0.104 0.000 0.988 182 R CB -0.963 29.378 30.300 0.069 0.000 0.871 182 R HN 0.242 nan 8.270 nan 0.000 0.458 183 G N 0.403 109.190 108.800 -0.023 0.000 2.679 183 G HA2 -0.116 3.805 3.960 -0.065 0.000 0.212 183 G HA3 -0.116 3.805 3.960 -0.065 0.000 0.212 183 G C 1.140 176.082 174.900 0.071 0.000 1.137 183 G CA 0.185 45.287 45.100 0.003 0.000 0.787 183 G HN 0.188 nan 8.290 nan 0.000 0.534 184 L N 0.061 121.336 121.223 0.085 0.000 2.640 184 L HA 0.396 4.697 4.340 -0.065 0.000 0.230 184 L C 0.386 177.290 176.870 0.056 0.000 1.123 184 L CA -0.257 54.641 54.840 0.096 0.000 0.900 184 L CB 0.104 42.201 42.059 0.064 0.000 1.146 184 L HN 0.041 nan 8.230 nan 0.000 0.484 185 L N 1.797 123.045 121.223 0.042 0.000 2.350 185 L HA 0.372 4.673 4.340 -0.065 0.000 0.275 185 L C -1.818 175.058 176.870 0.010 0.000 1.099 185 L CA -1.774 53.076 54.840 0.017 0.000 0.808 185 L CB 0.719 42.776 42.059 -0.004 0.000 1.149 185 L HN -0.135 nan 8.230 nan 0.000 0.442 186 P HA 0.089 nan 4.420 nan 0.000 0.279 186 P C -0.181 177.108 177.300 -0.018 0.000 1.282 186 P CA -0.520 62.578 63.100 -0.003 0.000 0.788 186 P CB 0.624 32.319 31.700 -0.008 0.000 1.139 187 E N -1.101 119.086 120.200 -0.022 0.000 2.216 187 E HA 0.002 4.313 4.350 -0.065 0.000 0.192 187 E C 0.677 177.252 176.600 -0.042 0.000 0.988 187 E CA 0.127 56.510 56.400 -0.029 0.000 0.834 187 E CB -0.087 29.598 29.700 -0.024 0.000 0.772 187 E HN 0.223 nan 8.360 nan 0.000 0.479 188 S N -0.020 115.647 115.700 -0.055 0.000 2.565 188 S HA 0.367 4.799 4.470 -0.065 0.000 0.290 188 S C 0.257 174.819 174.600 -0.064 0.000 1.150 188 S CA -0.833 57.324 58.200 -0.071 0.000 1.058 188 S CB 1.057 64.189 63.200 -0.113 0.000 1.032 188 S HN 0.316 nan 8.310 nan 0.000 0.510 189 L N 2.503 123.700 121.223 -0.044 0.000 2.910 189 L HA 0.334 4.635 4.340 -0.065 0.000 0.252 189 L C -0.306 176.615 176.870 0.085 0.000 1.195 189 L CA -0.323 54.518 54.840 0.000 0.000 1.003 189 L CB 0.061 42.118 42.059 -0.003 0.000 1.328 189 L HN 0.528 nan 8.230 nan 0.000 0.540 190 D N 1.250 121.626 120.400 -0.041 0.000 2.423 190 D HA 0.222 4.824 4.640 -0.065 0.000 0.238 190 D C -0.403 175.871 176.300 -0.043 0.000 1.142 190 D CA 0.788 54.728 54.000 -0.100 0.000 0.884 190 D CB 0.677 41.213 40.800 -0.440 0.000 1.199 190 D HN 0.133 nan 8.370 nan 0.000 0.438 191 Y N -1.773 118.525 120.300 -0.003 0.000 2.705 191 Y HA 0.629 5.141 4.550 -0.064 0.000 0.332 191 Y C -1.466 174.451 175.900 0.027 0.000 1.221 191 Y CA -1.453 56.626 58.100 -0.035 0.000 1.059 191 Y CB 1.103 39.575 38.460 0.021 0.000 1.298 191 Y HN 0.237 nan 8.280 nan 0.000 0.459 192 W N 0.494 122.061 121.300 0.446 0.000 2.706 192 W HA 0.647 5.267 4.660 -0.066 0.000 0.346 192 W C -0.861 175.908 176.519 0.417 0.000 1.071 192 W CA -0.784 56.746 57.345 0.308 0.000 1.206 192 W CB 2.335 31.949 29.460 0.256 0.000 1.413 192 W HN 0.705 nan 8.180 nan 0.000 0.542 193 T N 2.210 117.115 114.554 0.586 0.000 2.933 193 T HA 0.651 4.962 4.350 -0.065 0.000 0.305 193 T C -1.763 173.196 174.700 0.432 0.000 1.092 193 T CA -0.226 62.141 62.100 0.446 0.000 1.008 193 T CB 1.340 70.420 68.868 0.353 0.000 1.102 193 T HN 0.328 nan 8.240 nan 0.000 0.469 194 Y N 2.010 122.447 120.300 0.229 0.000 2.624 194 Y HA 0.768 5.279 4.550 -0.065 0.000 0.334 194 Y C -3.281 172.753 175.900 0.223 0.000 1.155 194 Y CA -2.508 55.704 58.100 0.187 0.000 1.046 194 Y CB 0.720 39.272 38.460 0.153 0.000 1.316 194 Y HN 0.393 nan 8.280 nan 0.000 0.457 195 P HA 0.519 nan 4.420 nan 0.000 0.286 195 P C -0.475 176.890 177.300 0.109 0.000 1.269 195 P CA 0.396 63.522 63.100 0.044 0.000 0.787 195 P CB 2.003 33.766 31.700 0.105 0.000 0.920 196 G N 1.749 110.618 108.800 0.115 0.000 2.933 196 G HA2 0.646 4.567 3.960 -0.065 0.000 0.203 196 G HA3 0.646 4.567 3.960 -0.065 0.000 0.203 196 G C -0.954 174.111 174.900 0.274 0.000 1.170 196 G CA -0.299 44.983 45.100 0.303 0.000 0.880 196 G HN 0.662 nan 8.290 nan 0.000 0.573 197 S N -1.513 114.433 115.700 0.409 0.000 2.720 197 S HA 0.722 5.153 4.470 -0.065 0.000 0.287 197 S C -0.696 174.111 174.600 0.345 0.000 1.168 197 S CA -0.778 57.580 58.200 0.264 0.000 0.832 197 S CB 0.982 64.287 63.200 0.176 0.000 1.166 197 S HN 0.619 nan 8.310 nan 0.000 0.493 198 L N 1.422 122.743 121.223 0.164 0.000 2.452 198 L HA 0.318 4.619 4.340 -0.065 0.000 0.267 198 L C 1.699 178.681 176.870 0.187 0.000 1.188 198 L CA 0.008 54.940 54.840 0.154 0.000 0.821 198 L CB 0.702 42.766 42.059 0.008 0.000 1.102 198 L HN 1.090 nan 8.230 nan 0.000 0.470 199 T N -3.668 111.038 114.554 0.254 0.000 3.086 199 T HA 0.091 4.403 4.350 -0.065 0.000 0.250 199 T C 0.488 175.287 174.700 0.164 0.000 1.074 199 T CA 0.070 62.309 62.100 0.231 0.000 0.988 199 T CB -0.336 68.683 68.868 0.253 0.000 0.988 199 T HN 0.721 nan 8.240 nan 0.000 0.530 200 T N -0.935 113.556 114.554 -0.105 0.000 2.916 200 T HA 0.642 4.954 4.350 -0.065 0.000 0.292 200 T C -3.363 170.732 174.700 -1.008 0.000 1.055 200 T CA -2.473 59.219 62.100 -0.679 0.000 1.009 200 T CB 1.739 70.316 68.868 -0.486 0.000 1.118 200 T HN -0.236 nan 8.240 nan 0.000 0.497 201 P HA 0.137 nan 4.420 nan 0.000 0.267 201 P C -1.499 175.177 177.300 -1.040 0.000 1.200 201 P CA -1.109 60.907 63.100 -1.807 0.000 0.772 201 P CB 0.116 30.046 31.700 -2.950 0.000 0.855 202 P HA -0.006 nan 4.420 nan 0.000 0.239 202 P C 0.190 177.253 177.300 -0.394 0.000 1.184 202 P CA 0.513 63.260 63.100 -0.589 0.000 0.760 202 P CB -0.082 31.512 31.700 -0.175 0.000 0.884 203 L N -2.772 118.224 121.223 -0.378 0.000 3.843 203 L HA -0.195 4.106 4.340 -0.065 0.000 0.411 203 L C 0.318 177.157 176.870 -0.052 0.000 1.205 203 L CA -0.023 54.713 54.840 -0.173 0.000 0.945 203 L CB -2.361 39.616 42.059 -0.137 0.000 1.929 203 L HN 0.066 nan 8.230 nan 0.000 0.934 204 L N 0.773 121.962 121.223 -0.057 0.000 2.499 204 L HA 0.020 4.321 4.340 -0.065 0.000 0.273 204 L C 1.258 178.136 176.870 0.015 0.000 1.195 204 L CA 0.385 55.215 54.840 -0.018 0.000 0.882 204 L CB 0.221 42.259 42.059 -0.035 0.000 1.133 204 L HN 0.171 nan 8.230 nan 0.000 0.483 205 E N 2.722 122.939 120.200 0.028 0.000 2.110 205 E HA 0.058 4.369 4.350 -0.065 0.000 0.300 205 E C 0.235 176.852 176.600 0.029 0.000 1.278 205 E CA -0.242 56.188 56.400 0.051 0.000 1.365 205 E CB 0.023 29.759 29.700 0.061 0.000 1.283 205 E HN 0.716 nan 8.360 nan 0.000 0.490 206 C N -1.275 118.032 119.300 0.011 0.000 3.240 206 C HA 0.412 4.834 4.460 -0.065 0.000 0.271 206 C C 0.396 175.373 174.990 -0.022 0.000 1.534 206 C CA -0.702 58.313 59.018 -0.006 0.000 1.796 206 C CB -1.052 26.673 27.740 -0.025 0.000 2.892 206 C HN 0.123 nan 8.230 nan 0.000 0.566 207 V N 1.678 121.556 119.914 -0.060 0.000 2.459 207 V HA 0.483 4.564 4.120 -0.065 0.000 0.295 207 V C 0.114 176.062 176.094 -0.243 0.000 1.029 207 V CA 0.295 62.465 62.300 -0.217 0.000 0.874 207 V CB 1.748 33.292 31.823 -0.465 0.000 0.985 207 V HN 0.425 nan 8.190 nan 0.000 0.438 208 T N 4.434 118.810 114.554 -0.296 0.000 2.753 208 T HA 0.314 4.625 4.350 -0.065 0.000 0.297 208 T C -0.549 173.921 174.700 -0.383 0.000 0.981 208 T CA -0.055 61.893 62.100 -0.253 0.000 0.956 208 T CB 0.083 68.824 68.868 -0.212 0.000 0.936 208 T HN 0.567 nan 8.240 nan 0.000 0.463 209 W N 3.896 124.979 121.300 -0.362 0.000 2.287 209 W HA 0.540 5.159 4.660 -0.068 0.000 0.313 209 W C 0.049 176.446 176.519 -0.204 0.000 1.267 209 W CA -0.704 56.433 57.345 -0.347 0.000 1.201 209 W CB 0.512 29.597 29.460 -0.624 0.000 1.196 209 W HN 0.451 nan 8.180 nan 0.000 0.536 210 I N 4.839 125.463 120.570 0.091 0.000 2.493 210 I HA 0.182 4.313 4.170 -0.065 0.000 0.279 210 I C -0.834 175.358 176.117 0.125 0.000 1.045 210 I CA -0.838 60.478 61.300 0.027 0.000 1.106 210 I CB 0.844 38.685 38.000 -0.264 0.000 1.216 210 I HN -0.080 nan 8.210 nan 0.000 0.459 211 V N 6.790 126.854 119.914 0.250 0.000 2.370 211 V HA 0.372 4.453 4.120 -0.065 0.000 0.279 211 V C 0.400 176.658 176.094 0.274 0.000 1.029 211 V CA -0.602 61.809 62.300 0.186 0.000 0.870 211 V CB 1.542 33.463 31.823 0.164 0.000 0.984 211 V HN 0.489 nan 8.190 nan 0.000 0.451 212 L N 4.323 125.606 121.223 0.099 0.000 2.426 212 L HA 0.273 4.574 4.340 -0.065 0.000 0.271 212 L C 1.656 178.579 176.870 0.088 0.000 1.169 212 L CA -0.046 54.833 54.840 0.066 0.000 0.836 212 L CB 0.493 42.553 42.059 0.001 0.000 1.112 212 L HN 0.710 nan 8.230 nan 0.000 0.465 213 K N 2.282 122.575 120.400 -0.177 0.000 2.062 213 K HA -0.080 4.201 4.320 -0.065 0.000 0.205 213 K C 0.710 177.288 176.600 -0.036 0.000 1.051 213 K CA 0.880 56.976 56.287 -0.318 0.000 0.941 213 K CB 0.246 32.190 32.500 -0.926 0.000 0.719 213 K HN 0.635 nan 8.250 nan 0.000 0.440 214 E N 1.858 122.009 120.200 -0.081 0.000 2.194 214 E HA 0.168 4.479 4.350 -0.065 0.000 0.284 214 E C -2.445 174.173 176.600 0.031 0.000 1.035 214 E CA -2.591 53.792 56.400 -0.028 0.000 0.836 214 E CB 1.129 30.788 29.700 -0.069 0.000 1.070 214 E HN 0.086 nan 8.360 nan 0.000 0.401 215 P HA 0.207 nan 4.420 nan 0.000 0.278 215 P C -0.637 176.692 177.300 0.048 0.000 1.258 215 P CA -0.324 62.797 63.100 0.036 0.000 0.811 215 P CB 0.606 32.291 31.700 -0.027 0.000 1.063 216 I N -2.629 117.979 120.570 0.063 0.000 2.577 216 I HA 0.600 4.731 4.170 -0.065 0.000 0.305 216 I C -0.428 175.735 176.117 0.077 0.000 0.986 216 I CA -0.604 60.736 61.300 0.067 0.000 1.189 216 I CB 1.832 39.879 38.000 0.079 0.000 1.355 216 I HN 0.030 nan 8.210 nan 0.000 0.476 217 S N 3.453 119.191 115.700 0.062 0.000 2.489 217 S HA 0.694 5.126 4.470 -0.065 0.000 0.291 217 S C -0.248 174.374 174.600 0.037 0.000 1.151 217 S CA -0.671 57.561 58.200 0.053 0.000 1.082 217 S CB 1.708 64.932 63.200 0.040 0.000 1.019 217 S HN 0.659 nan 8.310 nan 0.000 0.492 218 V N 0.363 120.285 119.914 0.013 0.000 2.962 218 V HA 0.872 4.953 4.120 -0.065 0.000 0.313 218 V C 0.050 176.112 176.094 -0.053 0.000 1.099 218 V CA -1.123 61.157 62.300 -0.034 0.000 0.971 218 V CB 1.571 33.337 31.823 -0.096 0.000 1.028 218 V HN 0.861 nan 8.190 nan 0.000 0.430 219 S N 1.327 116.985 115.700 -0.070 0.000 2.632 219 S HA 0.300 4.731 4.470 -0.065 0.000 0.267 219 S C 1.347 175.889 174.600 -0.096 0.000 1.276 219 S CA 0.415 58.577 58.200 -0.064 0.000 0.998 219 S CB 1.279 64.449 63.200 -0.051 0.000 0.953 219 S HN 1.397 nan 8.310 nan 0.000 0.547 220 S N 0.669 116.327 115.700 -0.070 0.000 2.383 220 S HA -0.150 4.281 4.470 -0.065 0.000 0.229 220 S C 1.532 176.073 174.600 -0.099 0.000 1.030 220 S CA 1.748 59.903 58.200 -0.075 0.000 1.002 220 S CB -0.813 62.361 63.200 -0.044 0.000 0.829 220 S HN 0.801 nan 8.310 nan 0.000 0.467 221 E N 1.046 121.194 120.200 -0.087 0.000 2.106 221 E HA -0.092 4.219 4.350 -0.065 0.000 0.192 221 E C 2.351 178.869 176.600 -0.137 0.000 0.984 221 E CA 1.128 57.474 56.400 -0.089 0.000 0.806 221 E CB -0.218 29.445 29.700 -0.061 0.000 0.750 221 E HN 0.623 nan 8.360 nan 0.000 0.458 222 Q N 0.108 119.803 119.800 -0.175 0.000 2.016 222 Q HA -0.102 4.200 4.340 -0.065 0.000 0.200 222 Q C 2.294 177.992 176.000 -0.504 0.000 0.978 222 Q CA 1.450 57.091 55.803 -0.269 0.000 0.833 222 Q CB -0.118 28.473 28.738 -0.245 0.000 0.895 222 Q HN 0.169 nan 8.270 nan 0.000 0.427 223 V N 1.394 120.993 119.914 -0.526 0.000 2.490 223 V HA -0.241 3.841 4.120 -0.065 0.000 0.250 223 V C 2.199 178.051 176.094 -0.404 0.000 1.061 223 V CA 1.334 63.227 62.300 -0.678 0.000 1.064 223 V CB -0.501 31.087 31.823 -0.390 0.000 0.670 223 V HN 0.358 nan 8.190 nan 0.000 0.461 224 L N -0.396 120.689 121.223 -0.229 0.000 2.079 224 L HA -0.220 4.081 4.340 -0.065 0.000 0.210 224 L C 2.595 179.403 176.870 -0.102 0.000 1.081 224 L CA 1.721 56.490 54.840 -0.117 0.000 0.752 224 L CB -0.593 41.419 42.059 -0.078 0.000 0.896 224 L HN 0.326 nan 8.230 nan 0.000 0.433 225 K N -0.818 119.503 120.400 -0.131 0.000 2.211 225 K HA -0.133 4.148 4.320 -0.065 0.000 0.203 225 K C 2.057 178.629 176.600 -0.046 0.000 1.050 225 K CA 0.999 57.236 56.287 -0.083 0.000 0.945 225 K CB -0.124 32.326 32.500 -0.083 0.000 0.732 225 K HN 0.111 nan 8.250 nan 0.000 0.451 226 F N 1.730 121.427 119.950 -0.422 0.000 2.134 226 F HA -0.091 4.404 4.527 -0.052 0.000 0.299 226 F C 2.070 177.621 175.800 -0.414 0.000 1.097 226 F CA 1.086 58.657 58.000 -0.716 0.000 1.264 226 F CB -0.591 37.581 39.000 -1.380 0.000 1.001 226 F HN -0.055 nan 8.300 nan 0.000 0.479 227 R N 0.246 120.742 120.500 -0.007 0.000 2.285 227 R HA -0.098 4.203 4.340 -0.065 0.000 0.213 227 R C 1.581 177.950 176.300 0.116 0.000 1.068 227 R CA 0.681 56.888 56.100 0.179 0.000 1.004 227 R CB -0.267 30.123 30.300 0.150 0.000 0.873 227 R HN 0.296 nan 8.270 nan 0.000 0.467 228 K N 0.395 120.818 120.400 0.038 0.000 2.404 228 K HA 0.126 4.407 4.320 -0.065 0.000 0.194 228 K C 0.445 177.045 176.600 0.001 0.000 1.023 228 K CA 0.105 56.400 56.287 0.013 0.000 1.094 228 K CB 0.282 32.771 32.500 -0.018 0.000 0.841 228 K HN 0.104 nan 8.250 nan 0.000 0.523 229 L N 1.255 122.488 121.223 0.017 0.000 2.472 229 L HA 0.071 4.372 4.340 -0.065 0.000 0.260 229 L C 0.098 176.954 176.870 -0.024 0.000 1.209 229 L CA -0.084 54.756 54.840 0.000 0.000 0.817 229 L CB 0.375 42.469 42.059 0.059 0.000 1.106 229 L HN 0.113 nan 8.230 nan 0.000 0.479 230 N N -0.377 118.300 118.700 -0.038 0.000 2.314 230 N HA 0.275 4.976 4.740 -0.065 0.000 0.304 230 N C -0.062 175.434 175.510 -0.023 0.000 1.073 230 N CA -0.697 52.330 53.050 -0.037 0.000 0.822 230 N CB 1.723 40.214 38.487 0.006 0.000 1.280 230 N HN 0.357 nan 8.380 nan 0.000 0.489 231 F N 0.573 120.533 119.950 0.017 0.000 2.234 231 F HA -0.038 4.428 4.527 -0.101 0.000 0.296 231 F C 1.686 177.433 175.800 -0.087 0.000 1.089 231 F CA 0.362 58.338 58.000 -0.040 0.000 1.343 231 F CB -0.245 38.743 39.000 -0.020 0.000 1.040 231 F HN 0.507 nan 8.300 nan 0.000 0.498 232 N N 0.726 119.511 118.700 0.140 0.000 2.354 232 N HA 0.183 4.884 4.740 -0.065 0.000 0.246 232 N C 0.396 175.904 175.510 -0.003 0.000 1.285 232 N CA 0.361 53.432 53.050 0.035 0.000 0.925 232 N CB 0.681 39.188 38.487 0.034 0.000 1.174 232 N HN 0.113 nan 8.380 nan 0.000 0.478 233 G N -0.893 107.889 108.800 -0.031 0.000 2.511 233 G HA2 0.172 4.093 3.960 -0.065 0.000 0.316 233 G HA3 0.172 4.093 3.960 -0.065 0.000 0.316 233 G C -0.568 174.315 174.900 -0.027 0.000 1.210 233 G CA -0.626 44.452 45.100 -0.038 0.000 0.969 233 G HN 0.742 nan 8.290 nan 0.000 0.492 234 E N -0.777 119.406 120.200 -0.028 0.000 2.442 234 E HA 0.312 4.624 4.350 -0.065 0.000 0.262 234 E C 1.452 178.039 176.600 -0.022 0.000 1.004 234 E CA 1.155 57.541 56.400 -0.023 0.000 0.928 234 E CB 0.143 29.828 29.700 -0.024 0.000 0.937 234 E HN 1.003 nan 8.360 nan 0.000 0.446 235 G N 3.571 112.361 108.800 -0.017 0.000 2.284 235 G HA2 -0.315 3.606 3.960 -0.065 0.000 0.247 235 G HA3 -0.315 3.606 3.960 -0.065 0.000 0.247 235 G C 0.075 174.965 174.900 -0.016 0.000 1.012 235 G CA 0.483 45.573 45.100 -0.016 0.000 0.618 235 G HN 0.614 nan 8.290 nan 0.000 0.521 236 E N 2.215 122.404 120.200 -0.018 0.000 2.345 236 E HA 0.431 4.743 4.350 -0.065 0.000 0.259 236 E C -2.090 174.506 176.600 -0.006 0.000 1.117 236 E CA -1.508 54.881 56.400 -0.018 0.000 0.913 236 E CB 0.703 30.386 29.700 -0.028 0.000 1.057 236 E HN 0.255 nan 8.360 nan 0.000 0.432 237 P HA -0.050 nan 4.420 nan 0.000 0.268 237 P C -0.696 176.619 177.300 0.024 0.000 1.205 237 P CA 0.240 63.346 63.100 0.010 0.000 0.771 237 P CB 0.513 32.219 31.700 0.009 0.000 0.858 238 E N 2.205 122.423 120.200 0.031 0.000 2.299 238 E HA 0.041 4.352 4.350 -0.065 0.000 0.272 238 E C -0.622 176.023 176.600 0.074 0.000 1.043 238 E CA -0.006 56.421 56.400 0.045 0.000 0.895 238 E CB 0.241 29.962 29.700 0.035 0.000 1.011 238 E HN 0.334 nan 8.360 nan 0.000 0.432 239 E N 4.665 124.932 120.200 0.112 0.000 2.255 239 E HA 0.225 4.536 4.350 -0.065 0.000 0.256 239 E C -0.713 175.998 176.600 0.186 0.000 0.887 239 E CA -0.492 56.019 56.400 0.185 0.000 0.782 239 E CB 1.334 31.192 29.700 0.263 0.000 1.214 239 E HN 0.500 nan 8.360 nan 0.000 0.417 240 L N 2.988 124.289 121.223 0.129 0.000 2.490 240 L HA 0.147 4.448 4.340 -0.065 0.000 0.274 240 L C 0.627 177.408 176.870 -0.149 0.000 1.201 240 L CA 0.282 55.144 54.840 0.037 0.000 0.869 240 L CB 0.244 42.349 42.059 0.076 0.000 1.123 240 L HN 0.535 nan 8.230 nan 0.000 0.484 241 M N 5.993 125.346 119.600 -0.411 0.000 2.557 241 M HA 0.327 4.769 4.480 -0.065 0.000 0.328 241 M C -0.770 175.315 176.300 -0.357 0.000 1.423 241 M CA -0.315 54.325 55.300 -1.101 0.000 1.418 241 M CB -0.104 32.089 32.600 -0.679 0.000 1.381 241 M HN 0.472 nan 8.290 nan 0.000 0.467 242 V N 0.923 120.678 119.914 -0.264 0.000 3.114 242 V HA 0.568 4.650 4.120 -0.065 0.000 0.308 242 V C -0.352 175.744 176.094 0.003 0.000 1.168 242 V CA -0.927 61.367 62.300 -0.010 0.000 1.015 242 V CB 1.951 33.894 31.823 0.199 0.000 1.050 242 V HN 0.742 nan 8.190 nan 0.000 0.433 243 D N 2.116 122.544 120.400 0.048 0.000 2.723 243 D HA -0.154 4.448 4.640 -0.065 0.000 0.236 243 D C 0.259 176.348 176.300 -0.353 0.000 1.138 243 D CA 1.382 55.438 54.000 0.093 0.000 0.676 243 D CB -0.901 39.962 40.800 0.104 0.000 1.069 243 D HN 1.068 nan 8.370 nan 0.000 0.430 244 N N 0.465 118.880 118.700 -0.475 0.000 3.052 244 N HA 0.061 4.762 4.740 -0.065 0.000 0.302 244 N C -0.073 175.085 175.510 -0.586 0.000 1.332 244 N CA -0.498 51.863 53.050 -1.149 0.000 1.129 244 N CB -0.491 37.536 38.487 -0.766 0.000 1.436 244 N HN 0.441 nan 8.380 nan 0.000 0.536 245 W N -0.586 120.553 121.300 -0.268 0.000 2.844 245 W HA 0.539 5.160 4.660 -0.065 0.000 0.340 245 W C -0.584 176.050 176.519 0.192 0.000 1.093 245 W CA -1.087 56.296 57.345 0.064 0.000 1.212 245 W CB 0.784 30.280 29.460 0.061 0.000 1.422 245 W HN -0.116 nan 8.180 nan 0.000 0.515 246 R N 4.062 124.783 120.500 0.370 0.000 2.368 246 R HA 0.417 4.719 4.340 -0.065 0.000 0.302 246 R C -2.168 174.281 176.300 0.249 0.000 1.002 246 R CA -1.531 54.663 56.100 0.156 0.000 0.929 246 R CB 1.588 31.977 30.300 0.148 0.000 1.073 246 R HN 0.179 nan 8.270 nan 0.000 0.464 247 P HA 0.074 nan 4.420 nan 0.000 0.274 247 P C -0.892 176.448 177.300 0.067 0.000 1.237 247 P CA -0.310 62.935 63.100 0.241 0.000 0.793 247 P CB 0.790 32.584 31.700 0.158 0.000 0.977 248 A N 2.554 125.395 122.820 0.035 0.000 2.565 248 A HA 0.053 4.335 4.320 -0.065 0.000 0.237 248 A C 0.538 178.092 177.584 -0.050 0.000 1.053 248 A CA 0.348 52.356 52.037 -0.049 0.000 0.755 248 A CB -0.456 18.508 19.000 -0.060 0.000 0.980 248 A HN 0.458 nan 8.150 nan 0.000 0.506 249 Q N 1.506 121.265 119.800 -0.068 0.000 2.241 249 Q HA 0.503 4.805 4.340 -0.065 0.000 0.262 249 Q C -2.425 173.543 176.000 -0.053 0.000 1.014 249 Q CA -2.012 53.762 55.803 -0.048 0.000 0.885 249 Q CB 0.726 29.449 28.738 -0.024 0.000 1.311 249 Q HN 0.635 nan 8.270 nan 0.000 0.461 250 P HA -0.003 nan 4.420 nan 0.000 0.268 250 P C 0.510 177.789 177.300 -0.035 0.000 1.204 250 P CA -0.159 62.918 63.100 -0.039 0.000 0.768 250 P CB 0.817 32.501 31.700 -0.028 0.000 0.842 251 L N 3.442 124.634 121.223 -0.052 0.000 2.141 251 L HA -0.114 4.187 4.340 -0.065 0.000 0.209 251 L C 1.439 178.304 176.870 -0.008 0.000 1.094 251 L CA 1.546 56.355 54.840 -0.052 0.000 0.763 251 L CB -0.852 41.159 42.059 -0.081 0.000 0.908 251 L HN 0.536 nan 8.230 nan 0.000 0.437 252 K N -1.086 119.310 120.400 -0.007 0.000 1.844 252 K HA -0.349 3.932 4.320 -0.065 0.000 0.160 252 K C 0.358 176.966 176.600 0.014 0.000 1.448 252 K CA 1.818 58.109 56.287 0.006 0.000 0.446 252 K CB -1.363 31.148 32.500 0.017 0.000 0.635 252 K HN 0.296 nan 8.250 nan 0.000 0.848 253 N N 2.243 120.959 118.700 0.027 0.000 2.878 253 N HA 0.098 4.799 4.740 -0.065 0.000 0.282 253 N C -0.676 174.862 175.510 0.047 0.000 1.284 253 N CA 0.245 53.315 53.050 0.032 0.000 1.053 253 N CB 0.169 38.676 38.487 0.032 0.000 1.382 253 N HN 0.154 nan 8.380 nan 0.000 0.529 254 R N 0.093 120.622 120.500 0.048 0.000 2.807 254 R HA 0.393 4.694 4.340 -0.065 0.000 0.276 254 R C -0.772 175.562 176.300 0.057 0.000 0.979 254 R CA -0.768 55.377 56.100 0.075 0.000 0.928 254 R CB 1.972 32.345 30.300 0.122 0.000 1.191 254 R HN 0.181 nan 8.270 nan 0.000 0.471 255 Q N 2.483 122.332 119.800 0.082 0.000 2.340 255 Q HA 0.408 4.709 4.340 -0.065 0.000 0.268 255 Q C -1.133 174.931 176.000 0.106 0.000 1.031 255 Q CA -0.625 55.218 55.803 0.065 0.000 0.804 255 Q CB 1.642 30.414 28.738 0.057 0.000 1.286 255 Q HN 0.552 nan 8.270 nan 0.000 0.448 256 I N 4.023 124.637 120.570 0.074 0.000 2.325 256 I HA 0.267 4.398 4.170 -0.065 0.000 0.291 256 I C -0.162 176.040 176.117 0.141 0.000 1.019 256 I CA -0.280 61.095 61.300 0.125 0.000 1.302 256 I CB 0.976 38.980 38.000 0.007 0.000 1.401 256 I HN 0.389 nan 8.210 nan 0.000 0.485 257 K N 5.164 125.677 120.400 0.188 0.000 2.123 257 K HA 0.787 5.068 4.320 -0.065 0.000 0.259 257 K C -0.613 176.073 176.600 0.144 0.000 0.960 257 K CA -0.679 55.680 56.287 0.120 0.000 0.872 257 K CB 2.106 34.652 32.500 0.077 0.000 1.079 257 K HN 0.659 nan 8.250 nan 0.000 0.440 258 A N 0.677 123.488 122.820 -0.016 0.000 2.350 258 A HA 0.298 4.579 4.320 -0.065 0.000 0.324 258 A C 0.600 177.949 177.584 -0.390 0.000 1.118 258 A CA -0.671 51.204 52.037 -0.271 0.000 0.783 258 A CB 1.136 19.811 19.000 -0.541 0.000 1.236 258 A HN 0.769 nan 8.150 nan 0.000 0.457 259 S N 0.709 116.069 115.700 -0.568 0.000 2.558 259 S HA 0.272 4.704 4.470 -0.065 0.000 0.217 259 S C 0.144 174.743 174.600 -0.002 0.000 0.975 259 S CA 0.282 58.211 58.200 -0.450 0.000 0.912 259 S CB -0.730 61.842 63.200 -1.047 0.000 0.776 259 S HN 1.099 nan 8.310 nan 0.000 0.526 260 F N -0.114 119.826 119.950 -0.017 0.000 2.577 260 F HA 0.822 5.310 4.527 -0.065 0.000 0.318 260 F C -0.447 175.242 175.800 -0.184 0.000 1.065 260 F CA -1.622 56.340 58.000 -0.063 0.000 0.929 260 F CB 1.268 40.150 39.000 -0.196 0.000 1.237 260 F HN -0.120 nan 8.300 nan 0.000 0.468 261 K N 0.000 120.124 120.400 -0.460 0.000 2.780 261 K HA 0.000 4.281 4.320 -0.065 0.000 0.191 261 K CA 0.000 55.912 56.287 -0.625 0.000 0.838 261 K CB 0.000 31.909 32.500 -0.985 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543