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 1i9q_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 0.000 175.403 175.328 0.125 0.000 0.993 3 H CA 0.000 56.074 56.048 0.043 0.000 1.023 3 H CB 0.000 29.770 29.762 0.013 0.000 1.292 4 H N -0.775 118.371 119.070 0.128 0.000 2.906 4 H HA 0.206 4.730 4.556 -0.054 0.000 0.265 4 H C -0.831 174.526 175.328 0.049 0.000 1.278 4 H CA -0.307 55.788 56.048 0.079 0.000 1.549 4 H CB 0.121 29.870 29.762 -0.021 0.000 1.908 4 H HN 0.188 nan 8.280 nan 0.000 0.494 5 W N 4.111 125.154 121.300 -0.428 0.000 2.112 5 W HA 0.589 5.235 4.660 -0.025 0.000 0.349 5 W C -0.337 176.099 176.519 -0.139 0.000 1.289 5 W CA 0.329 57.507 57.345 -0.278 0.000 1.256 5 W CB -0.081 29.008 29.460 -0.619 0.000 1.148 5 W HN 0.858 nan 8.180 nan 0.000 0.590 6 G N 0.878 109.789 108.800 0.185 0.000 2.664 6 G HA2 0.398 4.318 3.960 -0.066 0.000 0.303 6 G HA3 0.398 4.318 3.960 -0.066 0.000 0.303 6 G C -1.876 172.992 174.900 -0.053 0.000 1.243 6 G CA -0.745 44.309 45.100 -0.076 0.000 0.826 6 G HN 0.457 nan 8.290 nan 0.000 0.498 7 Y N 0.689 121.005 120.300 0.026 0.000 2.641 7 Y HA 0.453 4.956 4.550 -0.079 0.000 0.248 7 Y C 1.545 177.391 175.900 -0.090 0.000 1.170 7 Y CA -0.214 57.894 58.100 0.013 0.000 1.201 7 Y CB 0.987 39.456 38.460 0.015 0.000 1.232 7 Y HN 0.650 nan 8.280 nan 0.000 0.537 8 G N 0.048 108.841 108.800 -0.011 0.000 2.580 8 G HA2 0.080 4.000 3.960 -0.066 0.000 0.278 8 G HA3 0.080 4.000 3.960 -0.066 0.000 0.278 8 G C 1.000 175.880 174.900 -0.034 0.000 1.212 8 G CA -0.338 44.752 45.100 -0.017 0.000 0.939 8 G HN -0.017 nan 8.290 nan 0.000 0.513 9 K N -0.573 119.794 120.400 -0.054 0.000 2.103 9 K HA -0.139 4.141 4.320 -0.066 0.000 0.207 9 K C 1.952 178.377 176.600 -0.290 0.000 1.048 9 K CA 1.585 57.774 56.287 -0.163 0.000 0.930 9 K CB -0.219 32.145 32.500 -0.227 0.000 0.716 9 K HN 0.676 nan 8.250 nan 0.000 0.444 10 H N -0.782 118.226 119.070 -0.103 0.000 2.563 10 H HA 0.041 4.556 4.556 -0.068 0.000 0.264 10 H C 0.703 175.666 175.328 -0.609 0.000 0.957 10 H CA 0.992 56.861 56.048 -0.297 0.000 1.173 10 H CB 0.279 29.947 29.762 -0.158 0.000 1.420 10 H HN 0.336 nan 8.280 nan 0.000 0.551 11 N N -0.449 118.114 118.700 -0.229 0.000 2.232 11 N HA 0.107 4.807 4.740 -0.066 0.000 0.240 11 N C 0.613 176.202 175.510 0.132 0.000 1.307 11 N CA 0.177 53.172 53.050 -0.093 0.000 0.859 11 N CB -0.051 38.450 38.487 0.023 0.000 1.260 11 N HN 0.150 nan 8.380 nan 0.000 0.501 12 G N 1.341 110.166 108.800 0.041 0.000 2.570 12 G HA2 0.273 4.193 3.960 -0.066 0.000 0.276 12 G HA3 0.273 4.193 3.960 -0.066 0.000 0.276 12 G C -1.465 173.088 174.900 -0.577 0.000 1.346 12 G CA -1.085 43.968 45.100 -0.079 0.000 1.034 12 G HN -0.065 nan 8.290 nan 0.000 0.512 13 P HA -0.143 nan 4.420 nan 0.000 0.217 13 P C 1.319 178.137 177.300 -0.804 0.000 1.151 13 P CA 1.661 63.701 63.100 -1.766 0.000 0.849 13 P CB 0.098 31.126 31.700 -1.120 0.000 0.787 14 E N -2.226 117.730 120.200 -0.407 0.000 2.338 14 E HA -0.159 4.152 4.350 -0.066 0.000 0.197 14 E C 1.572 178.095 176.600 -0.128 0.000 1.007 14 E CA 0.984 57.246 56.400 -0.230 0.000 0.849 14 E CB -0.885 28.665 29.700 -0.251 0.000 0.774 14 E HN 0.541 nan 8.360 nan 0.000 0.506 15 H N -1.661 117.367 119.070 -0.070 0.000 2.654 15 H HA 0.061 4.578 4.556 -0.064 0.000 0.264 15 H C 0.789 176.179 175.328 0.104 0.000 0.954 15 H CA 0.120 56.181 56.048 0.021 0.000 1.199 15 H CB 0.121 29.911 29.762 0.046 0.000 1.446 15 H HN 0.226 nan 8.280 nan 0.000 0.516 16 W N 2.074 123.448 121.300 0.123 0.000 2.325 16 W HA -0.185 4.436 4.660 -0.065 0.000 0.299 16 W C 2.435 179.016 176.519 0.102 0.000 1.215 16 W CA 1.523 58.933 57.345 0.108 0.000 1.244 16 W CB -1.331 28.142 29.460 0.023 0.000 1.140 16 W HN 0.578 nan 8.180 nan 0.000 0.523 17 H N -0.653 118.583 119.070 0.277 0.000 2.489 17 H HA -0.059 4.458 4.556 -0.065 0.000 0.295 17 H C 1.818 177.203 175.328 0.095 0.000 1.082 17 H CA 1.924 58.068 56.048 0.160 0.000 1.295 17 H CB -0.681 29.128 29.762 0.078 0.000 1.380 17 H HN 0.052 nan 8.280 nan 0.000 0.548 18 K N 0.019 120.117 120.400 -0.504 0.000 2.097 18 K HA -0.105 4.176 4.320 -0.066 0.000 0.205 18 K C 1.164 177.644 176.600 -0.199 0.000 1.050 18 K CA 1.513 57.596 56.287 -0.341 0.000 0.938 18 K CB 0.167 32.484 32.500 -0.305 0.000 0.718 18 K HN 0.470 nan 8.250 nan 0.000 0.442 19 D N -0.964 119.302 120.400 -0.225 0.000 2.388 19 D HA 0.044 4.645 4.640 -0.066 0.000 0.208 19 D C -0.357 175.433 176.300 -0.851 0.000 1.035 19 D CA 0.590 54.280 54.000 -0.517 0.000 0.875 19 D CB 0.536 40.963 40.800 -0.622 0.000 0.984 19 D HN 0.022 nan 8.370 nan 0.000 0.508 20 F N 1.349 121.278 119.950 -0.034 0.000 2.564 20 F HA 0.269 4.755 4.527 -0.068 0.000 0.361 20 F C -1.677 174.138 175.800 0.026 0.000 1.161 20 F CA -1.946 56.033 58.000 -0.035 0.000 1.198 20 F CB 1.773 40.710 39.000 -0.106 0.000 1.424 20 F HN -0.231 nan 8.300 nan 0.000 0.517 21 P HA -0.213 nan 4.420 nan 0.000 0.220 21 P C 1.876 179.251 177.300 0.125 0.000 1.144 21 P CA 1.119 64.290 63.100 0.118 0.000 0.800 21 P CB 0.604 32.340 31.700 0.061 0.000 0.772 22 I N 0.401 121.049 120.570 0.129 0.000 2.700 22 I HA -0.152 3.978 4.170 -0.066 0.000 0.261 22 I C 2.198 178.380 176.117 0.109 0.000 1.219 22 I CA 0.570 61.931 61.300 0.101 0.000 1.463 22 I CB -0.920 37.132 38.000 0.087 0.000 1.092 22 I HN -0.133 nan 8.210 nan 0.000 0.452 23 A N -0.164 122.749 122.820 0.155 0.000 1.986 23 A HA -0.228 4.052 4.320 -0.066 0.000 0.220 23 A C 2.063 179.710 177.584 0.106 0.000 1.171 23 A CA 1.591 53.726 52.037 0.163 0.000 0.640 23 A CB -0.513 18.644 19.000 0.262 0.000 0.811 23 A HN 0.493 nan 8.150 nan 0.000 0.451 24 K N 0.011 120.461 120.400 0.084 0.000 2.570 24 K HA 0.242 4.522 4.320 -0.066 0.000 0.210 24 K C 0.821 177.442 176.600 0.036 0.000 1.048 24 K CA 0.047 56.355 56.287 0.034 0.000 1.167 24 K CB 0.401 32.902 32.500 0.002 0.000 0.892 24 K HN 0.412 nan 8.250 nan 0.000 0.480 25 G N 0.663 109.495 108.800 0.052 0.000 2.588 25 G HA2 -0.018 3.903 3.960 -0.066 0.000 0.278 25 G HA3 -0.018 3.903 3.960 -0.066 0.000 0.278 25 G C 0.588 175.516 174.900 0.046 0.000 1.307 25 G CA -0.366 44.764 45.100 0.050 0.000 1.016 25 G HN 0.093 nan 8.290 nan 0.000 0.503 26 E N -0.378 119.851 120.200 0.049 0.000 2.216 26 E HA -0.054 4.257 4.350 -0.066 0.000 0.192 26 E C 1.320 177.963 176.600 0.072 0.000 0.988 26 E CA 0.584 57.015 56.400 0.051 0.000 0.834 26 E CB 0.170 29.897 29.700 0.046 0.000 0.772 26 E HN 0.629 nan 8.360 nan 0.000 0.479 27 R N 0.959 121.513 120.500 0.091 0.000 2.835 27 R HA 0.290 4.590 4.340 -0.066 0.000 0.290 27 R C -0.103 176.293 176.300 0.159 0.000 1.410 27 R CA -0.382 55.799 56.100 0.135 0.000 1.590 27 R CB 0.467 30.851 30.300 0.139 0.000 1.288 27 R HN -0.216 nan 8.270 nan 0.000 0.637 28 Q N 0.914 120.794 119.800 0.133 0.000 2.230 28 Q HA 0.408 4.708 4.340 -0.066 0.000 0.248 28 Q C -0.449 175.638 176.000 0.146 0.000 0.915 28 Q CA -0.244 55.636 55.803 0.129 0.000 0.900 28 Q CB 2.227 31.016 28.738 0.085 0.000 1.229 28 Q HN 0.376 nan 8.270 nan 0.000 0.439 29 S N 2.135 117.917 115.700 0.137 0.000 2.638 29 S HA 0.675 5.105 4.470 -0.066 0.000 0.302 29 S C -2.349 172.216 174.600 -0.059 0.000 1.096 29 S CA -1.141 57.079 58.200 0.033 0.000 0.953 29 S CB 2.039 65.260 63.200 0.036 0.000 1.107 29 S HN 0.453 nan 8.310 nan 0.000 0.503 30 P HA 0.516 nan 4.420 nan 0.000 0.282 30 P C -0.985 176.091 177.300 -0.373 0.000 1.287 30 P CA -0.442 62.276 63.100 -0.636 0.000 0.792 30 P CB 0.693 31.863 31.700 -0.883 0.000 1.163 31 V N -4.089 115.578 119.914 -0.412 0.000 3.160 31 V HA 0.573 4.654 4.120 -0.066 0.000 0.310 31 V C -0.890 175.096 176.094 -0.180 0.000 1.181 31 V CA -1.086 61.052 62.300 -0.271 0.000 1.047 31 V CB 1.508 33.083 31.823 -0.414 0.000 1.068 31 V HN 0.434 nan 8.190 nan 0.000 0.441 32 D N 0.771 121.075 120.400 -0.161 0.000 2.264 32 D HA 0.445 5.045 4.640 -0.066 0.000 0.250 32 D C -0.343 175.843 176.300 -0.191 0.000 1.113 32 D CA -0.245 53.677 54.000 -0.130 0.000 0.871 32 D CB 0.970 41.704 40.800 -0.109 0.000 1.167 32 D HN 0.651 nan 8.370 nan 0.000 0.447 33 I N 3.363 123.795 120.570 -0.229 0.000 2.291 33 I HA 0.135 4.265 4.170 -0.066 0.000 0.292 33 I C -0.023 175.890 176.117 -0.341 0.000 1.064 33 I CA -0.489 60.574 61.300 -0.395 0.000 1.269 33 I CB 0.817 38.390 38.000 -0.711 0.000 1.418 33 I HN 0.414 nan 8.210 nan 0.000 0.485 34 D N 4.519 124.775 120.400 -0.239 0.000 2.393 34 D HA 0.044 4.644 4.640 -0.066 0.000 0.232 34 D C 1.625 177.835 176.300 -0.151 0.000 1.192 34 D CA -0.210 53.705 54.000 -0.141 0.000 0.882 34 D CB 0.996 41.758 40.800 -0.063 0.000 1.038 34 D HN 0.663 nan 8.370 nan 0.000 0.499 35 T N 1.171 115.616 114.554 -0.181 0.000 2.822 35 T HA -0.261 4.049 4.350 -0.066 0.000 0.270 35 T C 1.420 176.022 174.700 -0.163 0.000 1.064 35 T CA 1.098 63.116 62.100 -0.136 0.000 1.131 35 T CB -0.256 68.543 68.868 -0.113 0.000 0.858 35 T HN 0.518 nan 8.240 nan 0.000 0.483 36 H N 0.692 119.781 119.070 0.032 0.000 2.535 36 H HA 0.162 4.678 4.556 -0.066 0.000 0.273 36 H C 1.722 177.060 175.328 0.016 0.000 0.983 36 H CA 1.417 57.482 56.048 0.029 0.000 1.238 36 H CB 0.079 29.851 29.762 0.016 0.000 1.412 36 H HN 0.510 nan 8.280 nan 0.000 0.562 37 T N -0.333 114.271 114.554 0.083 0.000 3.001 37 T HA 0.277 4.587 4.350 -0.066 0.000 0.251 37 T C 1.128 175.843 174.700 0.026 0.000 1.040 37 T CA 0.088 62.215 62.100 0.046 0.000 0.985 37 T CB 0.319 69.198 68.868 0.019 0.000 1.011 37 T HN 0.277 nan 8.240 nan 0.000 0.509 38 A N 2.113 124.944 122.820 0.017 0.000 2.492 38 A HA 0.449 4.729 4.320 -0.066 0.000 0.254 38 A C 0.293 177.908 177.584 0.052 0.000 1.091 38 A CA -0.203 51.857 52.037 0.038 0.000 0.768 38 A CB 0.069 19.119 19.000 0.084 0.000 1.028 38 A HN 0.170 nan 8.150 nan 0.000 0.498 39 K N 2.626 123.054 120.400 0.047 0.000 2.285 39 K HA 0.241 4.521 4.320 -0.066 0.000 0.286 39 K C -0.732 175.879 176.600 0.019 0.000 1.072 39 K CA -0.266 56.045 56.287 0.039 0.000 0.913 39 K CB -0.034 32.480 32.500 0.024 0.000 1.067 39 K HN 0.556 nan 8.250 nan 0.000 0.479 40 Y N 3.760 124.007 120.300 -0.087 0.000 2.569 40 Y HA 0.131 4.642 4.550 -0.066 0.000 0.332 40 Y C -0.481 175.366 175.900 -0.088 0.000 1.120 40 Y CA 0.047 58.062 58.100 -0.142 0.000 1.416 40 Y CB 0.432 38.813 38.460 -0.133 0.000 1.210 40 Y HN 0.617 nan 8.280 nan 0.000 0.528 41 D N 8.829 128.817 120.400 -0.687 0.000 2.441 41 D HA 0.289 4.890 4.640 -0.066 0.000 0.231 41 D C -2.196 173.654 176.300 -0.751 0.000 1.073 41 D CA -2.407 51.272 54.000 -0.535 0.000 0.850 41 D CB 1.967 42.616 40.800 -0.252 0.000 1.062 41 D HN 0.347 nan 8.370 nan 0.000 0.524 42 P HA -0.086 nan 4.420 nan 0.000 0.223 42 P C 1.171 178.349 177.300 -0.204 0.000 1.151 42 P CA 0.716 63.562 63.100 -0.424 0.000 0.787 42 P CB 0.216 31.825 31.700 -0.152 0.000 0.788 43 S N -1.450 114.151 115.700 -0.166 0.000 2.561 43 S HA 0.015 4.445 4.470 -0.066 0.000 0.225 43 S C 0.776 175.335 174.600 -0.069 0.000 0.977 43 S CA 0.040 58.188 58.200 -0.087 0.000 0.926 43 S CB -1.172 61.991 63.200 -0.061 0.000 0.769 43 S HN 0.048 nan 8.310 nan 0.000 0.533 44 L N 2.409 123.571 121.223 -0.102 0.000 2.410 44 L HA 0.236 4.536 4.340 -0.066 0.000 0.273 44 L C 0.440 177.312 176.870 0.003 0.000 1.144 44 L CA -0.126 54.696 54.840 -0.030 0.000 0.863 44 L CB 0.530 42.556 42.059 -0.056 0.000 1.140 44 L HN 0.169 nan 8.230 nan 0.000 0.463 45 K N 5.098 125.524 120.400 0.044 0.000 2.126 45 K HA 0.348 4.628 4.320 -0.066 0.000 0.257 45 K C -2.184 174.473 176.600 0.095 0.000 1.007 45 K CA -1.566 54.745 56.287 0.041 0.000 0.928 45 K CB 0.441 32.952 32.500 0.018 0.000 1.013 45 K HN 0.350 nan 8.250 nan 0.000 0.473 46 P HA 0.023 nan 4.420 nan 0.000 0.272 46 P C -0.376 176.959 177.300 0.058 0.000 1.223 46 P CA -0.092 63.066 63.100 0.098 0.000 0.784 46 P CB 0.598 32.322 31.700 0.041 0.000 0.923 47 L N 1.118 122.375 121.223 0.056 0.000 2.439 47 L HA 0.143 4.443 4.340 -0.066 0.000 0.269 47 L C 1.027 177.830 176.870 -0.111 0.000 1.179 47 L CA 0.325 55.105 54.840 -0.099 0.000 0.828 47 L CB 0.600 42.553 42.059 -0.177 0.000 1.106 47 L HN 0.431 nan 8.230 nan 0.000 0.467 48 S N 2.301 117.910 115.700 -0.152 0.000 2.669 48 S HA 0.467 4.898 4.470 -0.066 0.000 0.315 48 S C -0.746 173.730 174.600 -0.208 0.000 1.106 48 S CA -0.622 57.492 58.200 -0.143 0.000 1.107 48 S CB 0.772 63.909 63.200 -0.105 0.000 0.990 48 S HN 0.271 nan 8.310 nan 0.000 0.471 49 V N 4.889 124.647 119.914 -0.259 0.000 2.328 49 V HA 0.471 4.551 4.120 -0.066 0.000 0.278 49 V C -0.117 175.761 176.094 -0.361 0.000 1.021 49 V CA -0.590 61.449 62.300 -0.436 0.000 0.838 49 V CB 1.329 32.807 31.823 -0.575 0.000 0.999 49 V HN 0.829 nan 8.190 nan 0.000 0.447 50 S N 4.962 120.513 115.700 -0.248 0.000 2.516 50 S HA 0.450 4.880 4.470 -0.066 0.000 0.268 50 S C -0.253 174.428 174.600 0.135 0.000 1.251 50 S CA -0.393 57.766 58.200 -0.068 0.000 1.153 50 S CB 0.174 63.360 63.200 -0.023 0.000 1.009 50 S HN 0.651 nan 8.310 nan 0.000 0.479 51 Y N 1.756 122.042 120.300 -0.023 0.000 2.507 51 Y HA 0.109 4.621 4.550 -0.064 0.000 0.254 51 Y C 1.891 177.790 175.900 -0.001 0.000 1.171 51 Y CA -1.416 56.673 58.100 -0.019 0.000 1.238 51 Y CB -0.282 38.160 38.460 -0.030 0.000 1.148 51 Y HN 0.599 nan 8.280 nan 0.000 0.525 52 D N -0.651 119.834 120.400 0.141 0.000 2.218 52 D HA -0.168 4.433 4.640 -0.066 0.000 0.204 52 D C 0.768 177.112 176.300 0.074 0.000 0.976 52 D CA 1.064 55.114 54.000 0.083 0.000 0.853 52 D CB 0.135 40.962 40.800 0.045 0.000 0.939 52 D HN 0.237 nan 8.370 nan 0.000 0.481 53 Q N 0.304 120.154 119.800 0.083 0.000 2.204 53 Q HA 0.353 4.654 4.340 -0.066 0.000 0.209 53 Q C 0.149 176.206 176.000 0.094 0.000 0.861 53 Q CA -0.254 55.593 55.803 0.072 0.000 0.971 53 Q CB 0.863 29.635 28.738 0.057 0.000 1.095 53 Q HN 0.338 nan 8.270 nan 0.000 0.486 54 A N 1.132 124.019 122.820 0.112 0.000 2.540 54 A HA 0.237 4.518 4.320 -0.066 0.000 0.239 54 A C 0.054 177.779 177.584 0.235 0.000 1.061 54 A CA 0.556 52.689 52.037 0.160 0.000 0.758 54 A CB 0.192 19.257 19.000 0.110 0.000 0.991 54 A HN 0.090 nan 8.150 nan 0.000 0.502 55 T N 2.677 117.414 114.554 0.306 0.000 2.912 55 T HA 0.442 4.752 4.350 -0.066 0.000 0.326 55 T C 0.191 174.979 174.700 0.146 0.000 1.080 55 T CA -0.096 62.122 62.100 0.196 0.000 1.000 55 T CB 0.521 69.463 68.868 0.124 0.000 1.008 55 T HN 0.921 nan 8.240 nan 0.000 0.473 56 S N 3.080 118.749 115.700 -0.052 0.000 2.584 56 S HA 0.571 5.002 4.470 -0.066 0.000 0.273 56 S C 0.747 175.230 174.600 -0.195 0.000 1.311 56 S CA -0.814 57.094 58.200 -0.487 0.000 1.034 56 S CB 0.904 63.827 63.200 -0.462 0.000 0.939 56 S HN 0.591 nan 8.310 nan 0.000 0.513 57 L N 0.292 121.404 121.223 -0.185 0.000 2.758 57 L HA 0.509 4.810 4.340 -0.066 0.000 0.234 57 L C 1.015 177.874 176.870 -0.018 0.000 1.049 57 L CA -0.142 54.660 54.840 -0.064 0.000 0.908 57 L CB 0.198 42.235 42.059 -0.036 0.000 1.362 57 L HN 0.696 nan 8.230 nan 0.000 0.499 58 R N 0.209 120.686 120.500 -0.038 0.000 2.692 58 R HA 0.585 4.885 4.340 -0.066 0.000 0.269 58 R C -2.107 174.139 176.300 -0.090 0.000 1.030 58 R CA -0.579 55.513 56.100 -0.013 0.000 0.882 58 R CB 2.885 33.167 30.300 -0.029 0.000 1.250 58 R HN -0.011 nan 8.270 nan 0.000 0.465 59 I N 4.910 125.403 120.570 -0.128 0.000 2.545 59 I HA 0.526 4.657 4.170 -0.066 0.000 0.292 59 I C -1.602 174.433 176.117 -0.137 0.000 1.040 59 I CA -0.974 60.176 61.300 -0.250 0.000 1.068 59 I CB 1.647 39.310 38.000 -0.562 0.000 1.251 59 I HN 0.664 nan 8.210 nan 0.000 0.424 60 L N 5.256 126.434 121.223 -0.075 0.000 2.434 60 L HA 0.637 4.937 4.340 -0.066 0.000 0.260 60 L C -1.631 175.257 176.870 0.030 0.000 0.983 60 L CA -0.791 54.031 54.840 -0.031 0.000 0.820 60 L CB 1.951 43.997 42.059 -0.021 0.000 1.361 60 L HN 0.533 nan 8.230 nan 0.000 0.410 61 N N 2.208 120.919 118.700 0.018 0.000 2.420 61 N HA 0.165 4.866 4.740 -0.066 0.000 0.249 61 N C -0.165 175.363 175.510 0.029 0.000 1.033 61 N CA -0.296 52.788 53.050 0.057 0.000 0.944 61 N CB 0.893 39.391 38.487 0.018 0.000 1.113 61 N HN 0.891 nan 8.380 nan 0.000 0.502 62 N N 3.124 121.855 118.700 0.051 0.000 2.270 62 N HA 0.142 4.842 4.740 -0.066 0.000 0.198 62 N C 1.037 176.479 175.510 -0.113 0.000 1.117 62 N CA 0.399 53.459 53.050 0.016 0.000 0.845 62 N CB 0.044 38.584 38.487 0.090 0.000 0.980 62 N HN 0.645 nan 8.380 nan 0.000 0.486 63 G N -0.473 108.260 108.800 -0.113 0.000 2.195 63 G HA2 -0.323 3.597 3.960 -0.066 0.000 0.246 63 G HA3 -0.323 3.597 3.960 -0.066 0.000 0.246 63 G C 0.601 175.332 174.900 -0.282 0.000 0.984 63 G CA 0.577 45.527 45.100 -0.250 0.000 0.633 63 G HN 0.613 nan 8.290 nan 0.000 0.525 64 H N -0.317 118.875 119.070 0.203 0.000 3.091 64 H HA 0.686 5.238 4.556 -0.006 0.000 0.249 64 H C 1.115 176.599 175.328 0.259 0.000 0.985 64 H CA 0.986 57.231 56.048 0.328 0.000 1.177 64 H CB 0.986 30.907 29.762 0.266 0.000 1.456 64 H HN 1.063 nan 8.280 nan 0.000 0.467 65 A N 0.449 123.414 122.820 0.242 0.000 2.457 65 A HA 0.471 4.751 4.320 -0.066 0.000 0.305 65 A C -1.872 175.852 177.584 0.232 0.000 1.110 65 A CA -0.804 51.331 52.037 0.163 0.000 0.616 65 A CB 0.214 19.213 19.000 -0.001 0.000 1.371 65 A HN 0.184 nan 8.150 nan 0.000 0.525 66 F N 0.327 120.384 119.950 0.179 0.000 2.482 66 F HA 0.748 5.224 4.527 -0.086 0.000 0.331 66 F C -0.480 175.350 175.800 0.050 0.000 1.115 66 F CA -0.811 57.216 58.000 0.045 0.000 0.955 66 F CB 1.233 40.192 39.000 -0.069 0.000 1.136 66 F HN 0.492 nan 8.300 nan 0.000 0.452 67 N N 2.293 121.043 118.700 0.083 0.000 2.399 67 N HA 0.570 5.271 4.740 -0.066 0.000 0.295 67 N C -1.595 173.828 175.510 -0.145 0.000 1.048 67 N CA -1.006 52.031 53.050 -0.023 0.000 0.886 67 N CB 2.703 41.196 38.487 0.010 0.000 1.185 67 N HN 0.423 nan 8.380 nan 0.000 0.487 68 V N 2.334 122.014 119.914 -0.390 0.000 2.347 68 V HA 0.187 4.267 4.120 -0.066 0.000 0.280 68 V C -0.176 175.697 176.094 -0.368 0.000 1.021 68 V CA -0.513 61.449 62.300 -0.564 0.000 0.847 68 V CB 1.035 32.175 31.823 -1.139 0.000 0.990 68 V HN 0.658 nan 8.190 nan 0.000 0.444 69 E N 4.268 124.315 120.200 -0.256 0.000 2.242 69 E HA 0.618 4.928 4.350 -0.066 0.000 0.275 69 E C -1.364 175.088 176.600 -0.247 0.000 1.002 69 E CA -0.366 55.977 56.400 -0.094 0.000 0.841 69 E CB 1.707 31.388 29.700 -0.032 0.000 1.109 69 E HN 0.477 nan 8.360 nan 0.000 0.394 70 F N 0.533 120.497 119.950 0.024 0.000 2.561 70 F HA 0.175 4.662 4.527 -0.066 0.000 0.321 70 F C 0.171 176.008 175.800 0.062 0.000 1.065 70 F CA -1.143 56.885 58.000 0.047 0.000 0.934 70 F CB 1.366 40.384 39.000 0.030 0.000 1.215 70 F HN 0.324 nan 8.300 nan 0.000 0.471 71 D N 1.464 122.001 120.400 0.229 0.000 2.339 71 D HA 0.082 4.683 4.640 -0.066 0.000 0.256 71 D C -0.059 176.357 176.300 0.194 0.000 1.214 71 D CA -0.114 53.987 54.000 0.168 0.000 0.877 71 D CB 0.486 41.358 40.800 0.121 0.000 1.111 71 D HN 0.524 nan 8.370 nan 0.000 0.478 72 D N 1.167 121.695 120.400 0.212 0.000 2.559 72 D HA -0.036 4.564 4.640 -0.066 0.000 0.234 72 D C 0.888 177.330 176.300 0.238 0.000 1.226 72 D CA -0.201 53.942 54.000 0.238 0.000 0.830 72 D CB -0.335 40.711 40.800 0.411 0.000 1.028 72 D HN 0.218 nan 8.370 nan 0.000 0.492 73 S N -0.929 114.873 115.700 0.169 0.000 2.453 73 S HA -0.024 4.406 4.470 -0.066 0.000 0.231 73 S C 0.813 175.478 174.600 0.108 0.000 1.005 73 S CA 0.302 58.589 58.200 0.144 0.000 0.949 73 S CB -0.092 63.170 63.200 0.102 0.000 0.774 73 S HN 0.319 nan 8.310 nan 0.000 0.510 74 Q N -0.092 119.756 119.800 0.080 0.000 2.553 74 Q HA 0.355 4.655 4.340 -0.066 0.000 0.293 74 Q C -1.766 174.242 176.000 0.014 0.000 1.038 74 Q CA -0.952 54.876 55.803 0.042 0.000 0.777 74 Q CB 1.081 29.843 28.738 0.039 0.000 1.487 74 Q HN 0.037 nan 8.270 nan 0.000 0.426 75 D N 1.582 121.976 120.400 -0.011 0.000 2.662 75 D HA 0.047 4.648 4.640 -0.066 0.000 0.228 75 D C 0.268 176.571 176.300 0.005 0.000 1.093 75 D CA 0.525 54.508 54.000 -0.029 0.000 1.075 75 D CB 0.284 41.058 40.800 -0.043 0.000 1.122 75 D HN 0.286 nan 8.370 nan 0.000 0.475 76 K N 0.169 120.584 120.400 0.025 0.000 2.128 76 K HA 0.180 4.461 4.320 -0.066 0.000 0.202 76 K C 0.684 177.322 176.600 0.064 0.000 1.050 76 K CA 0.434 56.751 56.287 0.049 0.000 0.966 76 K CB 0.617 33.158 32.500 0.070 0.000 0.759 76 K HN 0.123 nan 8.250 nan 0.000 0.454 77 A N 1.746 124.598 122.820 0.054 0.000 2.410 77 A HA 0.483 4.763 4.320 -0.066 0.000 0.289 77 A C -0.536 177.136 177.584 0.146 0.000 1.200 77 A CA -0.720 51.379 52.037 0.102 0.000 0.751 77 A CB 0.780 19.706 19.000 -0.124 0.000 1.161 77 A HN 0.015 nan 8.150 nan 0.000 0.459 78 V N 0.251 120.285 119.914 0.200 0.000 3.126 78 V HA 0.941 5.022 4.120 -0.066 0.000 0.314 78 V C -1.027 175.124 176.094 0.096 0.000 1.138 78 V CA -1.062 61.322 62.300 0.141 0.000 1.034 78 V CB 1.798 33.634 31.823 0.021 0.000 1.075 78 V HN 1.012 nan 8.190 nan 0.000 0.442 79 L N 1.738 122.953 121.223 -0.013 0.000 2.410 79 L HA 0.837 5.138 4.340 -0.066 0.000 0.270 79 L C -0.442 176.344 176.870 -0.140 0.000 0.983 79 L CA 0.003 54.718 54.840 -0.208 0.000 0.822 79 L CB 1.640 43.355 42.059 -0.575 0.000 1.285 79 L HN 0.980 nan 8.230 nan 0.000 0.409 80 K N 2.778 123.088 120.400 -0.150 0.000 2.466 80 K HA 0.898 5.178 4.320 -0.066 0.000 0.277 80 K C -0.419 176.103 176.600 -0.129 0.000 1.039 80 K CA -0.684 55.548 56.287 -0.092 0.000 0.904 80 K CB 1.757 34.224 32.500 -0.055 0.000 1.506 80 K HN 0.922 nan 8.250 nan 0.000 0.441 81 G N -0.182 108.564 108.800 -0.090 0.000 2.693 81 G HA2 0.137 4.057 3.960 -0.066 0.000 0.226 81 G HA3 0.137 4.057 3.960 -0.066 0.000 0.226 81 G C 0.456 175.287 174.900 -0.115 0.000 1.354 81 G CA -0.033 45.017 45.100 -0.082 0.000 0.873 81 G HN 1.353 nan 8.290 nan 0.000 0.562 82 G N -0.933 107.830 108.800 -0.062 0.000 2.583 82 G HA2 -0.030 3.890 3.960 -0.066 0.000 0.292 82 G HA3 -0.030 3.890 3.960 -0.066 0.000 0.292 82 G C -0.415 174.482 174.900 -0.005 0.000 1.203 82 G CA 1.566 46.641 45.100 -0.041 0.000 0.987 82 G HN 1.640 nan 8.290 nan 0.000 0.554 83 P HA 0.293 nan 4.420 nan 0.000 0.261 83 P C 0.643 177.909 177.300 -0.058 0.000 1.268 83 P CA 0.113 63.202 63.100 -0.019 0.000 0.833 83 P CB 0.068 31.767 31.700 -0.001 0.000 1.231 84 L N 0.487 121.644 121.223 -0.111 0.000 2.371 84 L HA 0.385 4.685 4.340 -0.066 0.000 0.272 84 L C 0.493 177.377 176.870 0.024 0.000 1.124 84 L CA -0.110 54.683 54.840 -0.078 0.000 0.816 84 L CB 0.473 42.403 42.059 -0.215 0.000 1.129 84 L HN -0.175 nan 8.230 nan 0.000 0.448 85 D N 1.987 122.450 120.400 0.106 0.000 2.462 85 D HA 0.561 5.162 4.640 -0.066 0.000 0.245 85 D C -0.011 176.341 176.300 0.087 0.000 1.122 85 D CA 0.400 54.443 54.000 0.071 0.000 0.864 85 D CB 1.589 42.416 40.800 0.046 0.000 1.098 85 D HN 0.739 nan 8.370 nan 0.000 0.541 86 G N 2.045 110.869 108.800 0.040 0.000 2.384 86 G HA2 -0.072 3.849 3.960 -0.066 0.000 0.668 86 G HA3 -0.072 3.849 3.960 -0.066 0.000 0.668 86 G C -0.723 174.172 174.900 -0.008 0.000 1.280 86 G CA -0.851 44.221 45.100 -0.046 0.000 0.992 86 G HN 0.372 nan 8.290 nan 0.000 0.512 87 T N 0.740 115.212 114.554 -0.137 0.000 2.829 87 T HA 0.632 4.942 4.350 -0.066 0.000 0.282 87 T C -1.082 173.472 174.700 -0.243 0.000 0.990 87 T CA 0.116 62.154 62.100 -0.105 0.000 1.028 87 T CB 1.006 69.793 68.868 -0.135 0.000 0.951 87 T HN 0.457 nan 8.240 nan 0.000 0.460 88 Y N 1.908 122.091 120.300 -0.194 0.000 2.341 88 Y HA 0.456 4.965 4.550 -0.067 0.000 0.338 88 Y C 0.785 176.575 175.900 -0.183 0.000 0.965 88 Y CA -1.038 56.934 58.100 -0.213 0.000 1.108 88 Y CB 1.222 39.580 38.460 -0.170 0.000 1.180 88 Y HN 0.356 nan 8.280 nan 0.000 0.458 89 R N 2.703 123.029 120.500 -0.289 0.000 2.349 89 R HA 0.383 4.684 4.340 -0.066 0.000 0.299 89 R C -0.937 175.297 176.300 -0.111 0.000 1.027 89 R CA -1.118 54.827 56.100 -0.259 0.000 0.958 89 R CB 1.219 31.185 30.300 -0.556 0.000 1.047 89 R HN 0.532 nan 8.270 nan 0.000 0.468 90 L N 4.119 125.301 121.223 -0.068 0.000 2.410 90 L HA 0.104 4.404 4.340 -0.066 0.000 0.273 90 L C 0.527 177.330 176.870 -0.113 0.000 1.152 90 L CA 0.792 55.416 54.840 -0.361 0.000 0.855 90 L CB 0.553 42.238 42.059 -0.623 0.000 1.129 90 L HN 0.804 nan 8.230 nan 0.000 0.463 91 I N 2.304 122.878 120.570 0.007 0.000 3.718 91 I HA 0.186 4.316 4.170 -0.066 0.000 0.297 91 I C -0.377 175.889 176.117 0.249 0.000 1.220 91 I CA 0.046 61.482 61.300 0.226 0.000 1.381 91 I CB 0.317 38.536 38.000 0.366 0.000 1.238 91 I HN 0.898 nan 8.210 nan 0.000 0.448 92 Q N 0.545 120.452 119.800 0.179 0.000 2.633 92 Q HA 0.394 4.695 4.340 -0.066 0.000 0.289 92 Q C -1.282 174.854 176.000 0.227 0.000 0.940 92 Q CA -0.784 55.162 55.803 0.239 0.000 0.785 92 Q CB 1.427 30.265 28.738 0.167 0.000 1.467 92 Q HN 0.160 nan 8.270 nan 0.000 0.401 93 F N -1.016 119.044 119.950 0.184 0.000 2.599 93 F HA 0.927 5.418 4.527 -0.060 0.000 0.311 93 F C -0.955 174.829 175.800 -0.027 0.000 1.076 93 F CA -0.588 57.412 58.000 0.000 0.000 0.937 93 F CB 1.945 40.912 39.000 -0.056 0.000 1.282 93 F HN 0.882 nan 8.300 nan 0.000 0.460 94 H N -0.309 118.833 119.070 0.120 0.000 2.960 94 H HA 0.635 5.154 4.556 -0.061 0.000 0.323 94 H C -2.278 172.875 175.328 -0.291 0.000 1.326 94 H CA -1.133 54.834 56.048 -0.134 0.000 1.124 94 H CB 1.756 31.453 29.762 -0.109 0.000 1.853 94 H HN 0.659 nan 8.280 nan 0.000 0.536 95 F N -0.203 119.663 119.950 -0.140 0.000 2.611 95 F HA 0.491 4.974 4.527 -0.073 0.000 0.324 95 F C 0.176 176.005 175.800 0.048 0.000 1.061 95 F CA -0.646 57.378 58.000 0.040 0.000 0.954 95 F CB 1.916 41.034 39.000 0.197 0.000 1.301 95 F HN 0.414 nan 8.300 nan 0.000 0.482 96 H N 0.021 119.412 119.070 0.536 0.000 2.600 96 H HA 0.387 4.907 4.556 -0.060 0.000 0.357 96 H C -1.484 174.173 175.328 0.549 0.000 1.106 96 H CA -0.863 55.378 56.048 0.323 0.000 1.193 96 H CB 2.246 32.154 29.762 0.244 0.000 1.594 96 H HN 0.810 nan 8.280 nan 0.000 0.526 97 W N 1.336 122.884 121.300 0.413 0.000 3.025 97 W HA 0.665 5.274 4.660 -0.084 0.000 0.343 97 W C -0.941 175.803 176.519 0.375 0.000 1.246 97 W CA -1.291 56.270 57.345 0.359 0.000 1.178 97 W CB 0.503 30.200 29.460 0.395 0.000 1.463 97 W HN 0.705 nan 8.180 nan 0.000 0.578 98 G N -0.247 108.858 108.800 0.508 0.000 2.667 98 G HA2 0.440 4.360 3.960 -0.066 0.000 0.310 98 G HA3 0.440 4.360 3.960 -0.066 0.000 0.310 98 G C 0.170 175.309 174.900 0.397 0.000 1.259 98 G CA -0.449 44.903 45.100 0.421 0.000 1.019 98 G HN 0.936 nan 8.290 nan 0.000 0.496 99 S N -1.425 114.462 115.700 0.311 0.000 2.501 99 S HA 0.287 4.717 4.470 -0.066 0.000 0.220 99 S C 0.641 175.351 174.600 0.184 0.000 0.997 99 S CA 0.082 58.426 58.200 0.240 0.000 0.919 99 S CB -0.259 63.061 63.200 0.199 0.000 0.778 99 S HN 0.301 nan 8.310 nan 0.000 0.523 100 L N 0.723 122.051 121.223 0.175 0.000 2.376 100 L HA 0.490 4.790 4.340 -0.066 0.000 0.258 100 L C -0.066 176.864 176.870 0.100 0.000 1.013 100 L CA -0.901 54.009 54.840 0.116 0.000 0.822 100 L CB 1.622 43.739 42.059 0.096 0.000 1.388 100 L HN -0.192 nan 8.230 nan 0.000 0.413 101 D N 1.262 121.701 120.400 0.063 0.000 2.263 101 D HA -0.090 4.511 4.640 -0.066 0.000 0.208 101 D C 1.698 178.010 176.300 0.019 0.000 0.971 101 D CA 1.292 55.319 54.000 0.045 0.000 0.867 101 D CB 0.080 40.894 40.800 0.024 0.000 0.929 101 D HN 0.790 nan 8.370 nan 0.000 0.492 102 G N -0.153 108.649 108.800 0.004 0.000 3.124 102 G HA2 0.039 3.959 3.960 -0.066 0.000 0.212 102 G HA3 0.039 3.959 3.960 -0.066 0.000 0.212 102 G C 0.265 175.118 174.900 -0.078 0.000 1.181 102 G CA -0.093 44.982 45.100 -0.042 0.000 0.803 102 G HN 0.357 nan 8.290 nan 0.000 0.529 103 Q N -3.371 116.390 119.800 -0.064 0.000 2.522 103 Q HA 0.599 4.899 4.340 -0.066 0.000 0.285 103 Q C 0.013 175.901 176.000 -0.186 0.000 0.982 103 Q CA -0.541 55.139 55.803 -0.204 0.000 0.805 103 Q CB 1.435 30.093 28.738 -0.133 0.000 1.457 103 Q HN 0.330 nan 8.270 nan 0.000 0.394 104 G N 0.627 109.116 108.800 -0.519 0.000 3.611 104 G HA2 -0.122 3.798 3.960 -0.066 0.000 0.217 104 G HA3 -0.122 3.798 3.960 -0.066 0.000 0.217 104 G C 0.020 174.816 174.900 -0.173 0.000 1.023 104 G CA 0.112 45.069 45.100 -0.239 0.000 0.887 104 G HN 1.105 nan 8.290 nan 0.000 0.420 105 S N 0.558 116.192 115.700 -0.111 0.000 2.603 105 S HA 0.580 5.010 4.470 -0.066 0.000 0.268 105 S C 0.805 175.406 174.600 0.002 0.000 1.317 105 S CA 0.524 58.801 58.200 0.129 0.000 1.012 105 S CB 2.103 65.534 63.200 0.385 0.000 0.926 105 S HN 0.354 nan 8.310 nan 0.000 0.539 106 E N 0.687 120.977 120.200 0.149 0.000 2.079 106 E HA 0.029 4.340 4.350 -0.066 0.000 0.191 106 E C -0.076 176.513 176.600 -0.018 0.000 0.961 106 E CA 0.546 56.984 56.400 0.065 0.000 0.823 106 E CB -0.158 29.531 29.700 -0.019 0.000 0.789 106 E HN 0.764 nan 8.360 nan 0.000 0.459 107 H N 0.522 119.687 119.070 0.158 0.000 2.551 107 H HA 0.163 4.679 4.556 -0.067 0.000 0.358 107 H C 0.018 175.493 175.328 0.245 0.000 1.151 107 H CA 0.407 56.554 56.048 0.165 0.000 1.374 107 H CB 1.051 30.944 29.762 0.218 0.000 1.473 107 H HN 0.013 nan 8.280 nan 0.000 0.574 108 T N -1.064 113.607 114.554 0.195 0.000 2.906 108 T HA 0.602 4.912 4.350 -0.066 0.000 0.295 108 T C -0.963 173.708 174.700 -0.048 0.000 1.075 108 T CA -1.012 61.097 62.100 0.016 0.000 1.005 108 T CB 1.204 70.033 68.868 -0.066 0.000 1.136 108 T HN 0.272 nan 8.240 nan 0.000 0.498 109 V N 2.304 122.137 119.914 -0.136 0.000 2.378 109 V HA 0.377 4.458 4.120 -0.066 0.000 0.288 109 V C -0.411 175.603 176.094 -0.135 0.000 1.016 109 V CA -0.596 61.604 62.300 -0.166 0.000 0.840 109 V CB 0.819 32.589 31.823 -0.089 0.000 0.994 109 V HN 1.115 nan 8.190 nan 0.000 0.431 110 D N 4.545 124.866 120.400 -0.131 0.000 2.751 110 D HA -0.178 4.422 4.640 -0.066 0.000 0.233 110 D C 1.042 177.295 176.300 -0.079 0.000 1.149 110 D CA 1.003 54.956 54.000 -0.079 0.000 0.682 110 D CB -0.466 40.309 40.800 -0.042 0.000 1.068 110 D HN 0.816 nan 8.370 nan 0.000 0.429 111 K N -2.710 117.633 120.400 -0.095 0.000 3.553 111 K HA -0.251 4.030 4.320 -0.066 0.000 0.303 111 K C 0.516 177.040 176.600 -0.127 0.000 1.327 111 K CA 1.247 57.479 56.287 -0.093 0.000 0.983 111 K CB -1.399 31.060 32.500 -0.068 0.000 1.275 111 K HN 0.569 nan 8.250 nan 0.000 0.453 112 K N 2.351 122.650 120.400 -0.169 0.000 2.297 112 K HA 0.163 4.444 4.320 -0.066 0.000 0.286 112 K C -0.377 176.027 176.600 -0.327 0.000 1.053 112 K CA -0.023 56.108 56.287 -0.260 0.000 0.940 112 K CB 0.564 32.869 32.500 -0.325 0.000 1.019 112 K HN -0.018 nan 8.250 nan 0.000 0.475 113 K N 3.195 123.402 120.400 -0.322 0.000 2.130 113 K HA 0.213 4.494 4.320 -0.066 0.000 0.268 113 K C -0.877 175.505 176.600 -0.362 0.000 0.983 113 K CA -0.626 55.490 56.287 -0.285 0.000 0.893 113 K CB 0.958 33.290 32.500 -0.280 0.000 1.066 113 K HN 0.392 nan 8.250 nan 0.000 0.450 114 Y N -0.273 119.929 120.300 -0.163 0.000 2.545 114 Y HA 0.220 4.730 4.550 -0.067 0.000 0.324 114 Y C 1.337 177.232 175.900 -0.009 0.000 1.220 114 Y CA -0.256 57.802 58.100 -0.071 0.000 1.290 114 Y CB 1.246 39.702 38.460 -0.007 0.000 1.355 114 Y HN 0.743 nan 8.280 nan 0.000 0.516 115 A N 0.860 123.817 122.820 0.227 0.000 1.972 115 A HA 0.317 4.597 4.320 -0.066 0.000 0.219 115 A C 0.788 178.522 177.584 0.251 0.000 1.169 115 A CA 1.784 53.924 52.037 0.171 0.000 0.635 115 A CB -0.563 18.517 19.000 0.134 0.000 0.810 115 A HN 0.773 nan 8.150 nan 0.000 0.446 116 A N -1.911 121.107 122.820 0.330 0.000 2.536 116 A HA 0.659 4.939 4.320 -0.066 0.000 0.293 116 A C -1.062 176.787 177.584 0.441 0.000 1.119 116 A CA -0.138 52.160 52.037 0.435 0.000 0.654 116 A CB 0.641 19.953 19.000 0.521 0.000 1.291 116 A HN 0.233 nan 8.150 nan 0.000 0.439 117 E N -0.073 120.397 120.200 0.451 0.000 2.278 117 E HA 0.505 4.815 4.350 -0.066 0.000 0.272 117 E C -1.999 174.684 176.600 0.139 0.000 0.890 117 E CA -0.639 55.931 56.400 0.282 0.000 0.770 117 E CB 1.728 31.564 29.700 0.227 0.000 1.212 117 E HN 0.788 nan 8.360 nan 0.000 0.415 118 L N 4.702 125.932 121.223 0.013 0.000 2.289 118 L HA 0.423 4.724 4.340 -0.066 0.000 0.285 118 L C -1.457 175.331 176.870 -0.136 0.000 1.049 118 L CA -0.027 54.621 54.840 -0.320 0.000 0.804 118 L CB 0.901 42.747 42.059 -0.355 0.000 1.195 118 L HN 0.629 nan 8.230 nan 0.000 0.428 119 H N 5.543 124.430 119.070 -0.304 0.000 2.646 119 H HA 0.462 4.978 4.556 -0.067 0.000 0.328 119 H C -1.061 174.131 175.328 -0.227 0.000 0.998 119 H CA -0.862 55.067 56.048 -0.199 0.000 1.225 119 H CB 1.420 31.056 29.762 -0.211 0.000 1.457 119 H HN 0.494 nan 8.280 nan 0.000 0.505 120 L N 4.656 125.900 121.223 0.036 0.000 2.264 120 L HA 0.239 4.540 4.340 -0.066 0.000 0.287 120 L C -0.414 176.449 176.870 -0.012 0.000 1.039 120 L CA -0.646 54.205 54.840 0.019 0.000 0.829 120 L CB 1.105 43.215 42.059 0.085 0.000 1.211 120 L HN 0.377 nan 8.230 nan 0.000 0.427 121 V N 2.865 122.743 119.914 -0.061 0.000 2.432 121 V HA 0.311 4.391 4.120 -0.066 0.000 0.275 121 V C -0.416 175.604 176.094 -0.123 0.000 1.043 121 V CA -0.556 61.737 62.300 -0.012 0.000 0.925 121 V CB 0.625 32.515 31.823 0.113 0.000 0.985 121 V HN 0.616 nan 8.190 nan 0.000 0.466 122 H N 3.571 122.681 119.070 0.067 0.000 2.637 122 H HA 0.597 5.114 4.556 -0.064 0.000 0.363 122 H C -0.702 174.799 175.328 0.289 0.000 1.131 122 H CA -0.634 55.489 56.048 0.126 0.000 1.183 122 H CB 1.553 31.356 29.762 0.067 0.000 1.637 122 H HN 0.801 nan 8.280 nan 0.000 0.531 123 W N 1.726 123.184 121.300 0.262 0.000 2.666 123 W HA 0.428 5.049 4.660 -0.066 0.000 0.334 123 W C -0.655 175.873 176.519 0.014 0.000 1.051 123 W CA -0.929 56.525 57.345 0.183 0.000 1.224 123 W CB 0.882 30.400 29.460 0.097 0.000 1.405 123 W HN 0.462 nan 8.180 nan 0.000 0.513 124 N N 3.326 122.023 118.700 -0.005 0.000 2.438 124 N HA -0.021 4.680 4.740 -0.066 0.000 0.267 124 N C 0.677 176.041 175.510 -0.243 0.000 1.222 124 N CA 0.583 53.266 53.050 -0.612 0.000 0.930 124 N CB 0.840 39.064 38.487 -0.438 0.000 1.083 124 N HN 0.543 nan 8.380 nan 0.000 0.476 128 Y N 1.729 122.093 120.300 0.106 0.000 2.466 128 Y HA 0.332 4.842 4.550 -0.066 0.000 0.272 128 Y C 1.889 177.866 175.900 0.128 0.000 1.169 128 Y CA 0.700 58.867 58.100 0.110 0.000 1.285 128 Y CB 0.931 39.451 38.460 0.099 0.000 1.078 128 Y HN 0.465 nan 8.280 nan 0.000 0.523 129 G N 0.671 109.666 108.800 0.326 0.000 2.708 129 G HA2 -0.353 3.567 3.960 -0.066 0.000 0.229 129 G HA3 -0.353 3.567 3.960 -0.066 0.000 0.229 129 G C -0.047 174.946 174.900 0.155 0.000 1.236 129 G CA 0.654 45.900 45.100 0.244 0.000 0.749 129 G HN 0.522 nan 8.290 nan 0.000 0.515 130 D N -1.729 118.582 120.400 -0.149 0.000 2.583 130 D HA 0.580 5.181 4.640 -0.066 0.000 0.248 130 D C 0.985 176.732 176.300 -0.921 0.000 1.209 130 D CA -0.063 53.530 54.000 -0.679 0.000 0.848 130 D CB 1.092 41.695 40.800 -0.328 0.000 1.431 130 D HN 0.484 nan 8.370 nan 0.000 0.436 131 V N 0.992 120.169 119.914 -1.228 0.000 2.407 131 V HA -0.054 4.026 4.120 -0.066 0.000 0.248 131 V C 2.477 178.348 176.094 -0.371 0.000 1.055 131 V CA 2.180 63.974 62.300 -0.845 0.000 1.049 131 V CB -1.198 30.216 31.823 -0.683 0.000 0.662 131 V HN 0.828 nan 8.190 nan 0.000 0.455 132 G N 0.410 109.030 108.800 -0.301 0.000 2.440 132 G HA2 -0.239 3.681 3.960 -0.066 0.000 0.218 132 G HA3 -0.239 3.681 3.960 -0.066 0.000 0.218 132 G C 1.651 176.463 174.900 -0.146 0.000 1.154 132 G CA 0.807 45.802 45.100 -0.176 0.000 0.767 132 G HN 0.430 nan 8.290 nan 0.000 0.552 133 K N 0.934 121.248 120.400 -0.144 0.000 2.103 133 K HA 0.168 4.449 4.320 -0.066 0.000 0.204 133 K C 2.859 179.338 176.600 -0.201 0.000 1.052 133 K CA 1.036 57.252 56.287 -0.118 0.000 0.945 133 K CB -0.899 31.584 32.500 -0.027 0.000 0.722 133 K HN 0.256 nan 8.250 nan 0.000 0.443 134 A N 1.815 124.556 122.820 -0.131 0.000 1.940 134 A HA -0.144 4.137 4.320 -0.066 0.000 0.219 134 A C 2.312 179.806 177.584 -0.150 0.000 1.176 134 A CA 2.058 54.025 52.037 -0.117 0.000 0.631 134 A CB -0.919 18.212 19.000 0.219 0.000 0.814 134 A HN 0.169 nan 8.150 nan 0.000 0.446 135 V N -2.627 117.221 119.914 -0.109 0.000 3.078 135 V HA -0.170 3.910 4.120 -0.066 0.000 0.265 135 V C 1.517 177.548 176.094 -0.104 0.000 1.122 135 V CA 1.946 64.195 62.300 -0.084 0.000 1.141 135 V CB -1.065 30.716 31.823 -0.071 0.000 0.735 135 V HN 0.645 nan 8.190 nan 0.000 0.498 136 Q N 0.027 119.735 119.800 -0.154 0.000 2.320 136 Q HA 0.233 4.534 4.340 -0.066 0.000 0.201 136 Q C 0.028 175.921 176.000 -0.179 0.000 0.910 136 Q CA 0.059 55.778 55.803 -0.140 0.000 0.946 136 Q CB 0.329 28.988 28.738 -0.131 0.000 1.062 136 Q HN 0.655 nan 8.270 nan 0.000 0.503 137 Q N -0.362 119.291 119.800 -0.246 0.000 2.345 137 Q HA 0.235 4.535 4.340 -0.066 0.000 0.268 137 Q C -2.100 173.847 176.000 -0.089 0.000 1.054 137 Q CA -2.247 53.408 55.803 -0.246 0.000 0.835 137 Q CB 1.323 29.692 28.738 -0.615 0.000 1.339 137 Q HN -0.133 nan 8.270 nan 0.000 0.447 138 P HA -0.137 nan 4.420 nan 0.000 0.220 138 P C 0.115 177.452 177.300 0.062 0.000 1.148 138 P CA 1.376 64.492 63.100 0.027 0.000 0.803 138 P CB 0.312 32.037 31.700 0.042 0.000 0.782 139 D N -2.209 118.259 120.400 0.113 0.000 2.788 139 D HA 0.159 4.759 4.640 -0.066 0.000 0.289 139 D C 1.417 177.901 176.300 0.306 0.000 1.340 139 D CA -0.437 53.678 54.000 0.192 0.000 0.831 139 D CB -0.835 40.093 40.800 0.213 0.000 1.103 139 D HN 0.018 nan 8.370 nan 0.000 0.476 140 G N 0.172 109.087 108.800 0.193 0.000 2.430 140 G HA2 0.138 4.058 3.960 -0.066 0.000 0.216 140 G HA3 0.138 4.058 3.960 -0.066 0.000 0.216 140 G C 0.627 175.725 174.900 0.330 0.000 1.146 140 G CA 0.280 45.515 45.100 0.224 0.000 0.793 140 G HN 0.290 nan 8.290 nan 0.000 0.537 141 L N -0.243 121.129 121.223 0.250 0.000 2.341 141 L HA 0.748 5.048 4.340 -0.066 0.000 0.267 141 L C -0.675 176.223 176.870 0.048 0.000 1.009 141 L CA -1.157 53.819 54.840 0.227 0.000 0.819 141 L CB 2.464 44.561 42.059 0.063 0.000 1.323 141 L HN 0.027 nan 8.230 nan 0.000 0.425 142 A N 1.962 124.751 122.820 -0.053 0.000 2.353 142 A HA 0.742 5.023 4.320 -0.066 0.000 0.299 142 A C -1.109 176.300 177.584 -0.291 0.000 1.089 142 A CA -0.435 51.365 52.037 -0.395 0.000 0.736 142 A CB 1.498 19.996 19.000 -0.837 0.000 1.195 142 A HN 0.338 nan 8.150 nan 0.000 0.447 143 V N 3.212 122.802 119.914 -0.540 0.000 2.448 143 V HA 0.418 4.499 4.120 -0.066 0.000 0.295 143 V C -0.587 175.306 176.094 -0.335 0.000 1.025 143 V CA -0.557 61.431 62.300 -0.521 0.000 0.859 143 V CB 1.469 32.591 31.823 -1.169 0.000 0.988 143 V HN 0.806 nan 8.190 nan 0.000 0.431 144 L N 5.013 126.186 121.223 -0.083 0.000 2.255 144 L HA 0.791 5.092 4.340 -0.066 0.000 0.289 144 L C 0.559 177.481 176.870 0.086 0.000 1.046 144 L CA 0.346 55.175 54.840 -0.019 0.000 0.816 144 L CB 0.763 42.831 42.059 0.015 0.000 1.197 144 L HN 0.723 nan 8.230 nan 0.000 0.427 145 G N 6.335 115.219 108.800 0.140 0.000 2.343 145 G HA2 0.633 4.553 3.960 -0.066 0.000 0.319 145 G HA3 0.633 4.553 3.960 -0.066 0.000 0.319 145 G C -0.883 173.965 174.900 -0.086 0.000 1.126 145 G CA -0.424 44.779 45.100 0.173 0.000 0.889 145 G HN 0.588 nan 8.290 nan 0.000 0.457 146 I N 1.653 122.155 120.570 -0.113 0.000 2.499 146 I HA 0.301 4.431 4.170 -0.066 0.000 0.288 146 I C -0.820 175.206 176.117 -0.152 0.000 1.048 146 I CA -0.661 60.547 61.300 -0.155 0.000 1.062 146 I CB 2.060 40.034 38.000 -0.042 0.000 1.238 146 I HN 0.248 nan 8.210 nan 0.000 0.426 147 F N 5.917 125.835 119.950 -0.054 0.000 2.418 147 F HA 0.388 4.875 4.527 -0.067 0.000 0.341 147 F C -0.035 175.699 175.800 -0.111 0.000 1.120 147 F CA -0.374 57.509 58.000 -0.195 0.000 1.232 147 F CB 0.592 39.118 39.000 -0.790 0.000 1.175 147 F HN 0.169 nan 8.300 nan 0.000 0.569 148 L N 3.333 124.694 121.223 0.230 0.000 2.356 148 L HA 0.418 4.718 4.340 -0.066 0.000 0.277 148 L C -0.357 176.660 176.870 0.246 0.000 0.996 148 L CA -0.701 54.264 54.840 0.209 0.000 0.822 148 L CB 1.656 43.861 42.059 0.243 0.000 1.256 148 L HN 0.602 nan 8.230 nan 0.000 0.413 149 K N 2.484 123.012 120.400 0.214 0.000 2.267 149 K HA 0.765 5.045 4.320 -0.066 0.000 0.246 149 K C -1.131 175.538 176.600 0.115 0.000 0.954 149 K CA -0.871 55.557 56.287 0.236 0.000 0.824 149 K CB 1.999 34.670 32.500 0.285 0.000 1.167 149 K HN 0.180 nan 8.250 nan 0.000 0.431 150 V N 2.125 122.085 119.914 0.077 0.000 2.488 150 V HA 0.427 4.507 4.120 -0.066 0.000 0.277 150 V C 0.653 176.763 176.094 0.027 0.000 1.046 150 V CA 0.846 63.163 62.300 0.028 0.000 0.986 150 V CB 0.352 32.180 31.823 0.009 0.000 0.989 150 V HN 1.104 nan 8.190 nan 0.000 0.475 151 G N 3.686 112.495 108.800 0.015 0.000 2.947 151 G HA2 0.299 4.220 3.960 -0.066 0.000 0.115 151 G HA3 0.299 4.220 3.960 -0.066 0.000 0.115 151 G C -0.140 174.764 174.900 0.007 0.000 1.214 151 G CA 0.274 45.383 45.100 0.015 0.000 1.324 151 G HN 0.822 nan 8.290 nan 0.000 0.645 152 S N 0.423 116.130 115.700 0.012 0.000 2.603 152 S HA 0.684 5.114 4.470 -0.066 0.000 0.268 152 S C 0.556 175.160 174.600 0.006 0.000 1.317 152 S CA 0.436 58.641 58.200 0.008 0.000 1.012 152 S CB 1.351 64.559 63.200 0.012 0.000 0.926 152 S HN 1.780 nan 8.310 nan 0.000 0.539 153 A N 1.055 123.877 122.820 0.003 0.000 2.445 153 A HA 0.470 4.750 4.320 -0.066 0.000 0.242 153 A C 0.242 177.838 177.584 0.021 0.000 1.075 153 A CA -0.347 51.691 52.037 0.003 0.000 0.777 153 A CB -0.090 18.911 19.000 0.002 0.000 1.013 153 A HN 0.766 nan 8.150 nan 0.000 0.493 154 K N 2.657 123.076 120.400 0.031 0.000 2.334 154 K HA 0.466 4.747 4.320 -0.066 0.000 0.265 154 K C -2.311 174.335 176.600 0.076 0.000 1.039 154 K CA -2.229 54.094 56.287 0.059 0.000 0.920 154 K CB 1.166 33.714 32.500 0.081 0.000 1.160 154 K HN 0.281 nan 8.250 nan 0.000 0.451 155 P HA -0.134 nan 4.420 nan 0.000 0.216 155 P C 0.926 178.298 177.300 0.120 0.000 1.153 155 P CA 1.258 64.404 63.100 0.077 0.000 0.858 155 P CB 0.249 31.982 31.700 0.055 0.000 0.789 156 G N -0.808 108.071 108.800 0.131 0.000 2.535 156 G HA2 -0.195 3.725 3.960 -0.066 0.000 0.218 156 G HA3 -0.195 3.725 3.960 -0.066 0.000 0.218 156 G C 1.318 176.438 174.900 0.366 0.000 1.122 156 G CA 0.238 45.452 45.100 0.189 0.000 0.769 156 G HN 0.235 nan 8.290 nan 0.000 0.549 157 L N -0.369 121.034 121.223 0.300 0.000 2.416 157 L HA 0.289 4.590 4.340 -0.066 0.000 0.216 157 L C 2.532 179.565 176.870 0.271 0.000 1.098 157 L CA 1.051 56.094 54.840 0.338 0.000 0.840 157 L CB -0.068 42.131 42.059 0.233 0.000 0.981 157 L HN 0.170 nan 8.230 nan 0.000 0.462 158 Q N 0.491 120.413 119.800 0.203 0.000 2.152 158 Q HA -0.291 4.009 4.340 -0.066 0.000 0.206 158 Q C 2.249 178.357 176.000 0.181 0.000 0.985 158 Q CA 2.095 57.987 55.803 0.147 0.000 0.863 158 Q CB -0.255 28.546 28.738 0.106 0.000 0.904 158 Q HN 0.512 nan 8.270 nan 0.000 0.422 159 K N -1.111 119.458 120.400 0.281 0.000 2.147 159 K HA -0.115 4.165 4.320 -0.066 0.000 0.205 159 K C 1.725 178.539 176.600 0.356 0.000 1.049 159 K CA 1.326 57.807 56.287 0.323 0.000 0.936 159 K CB 0.045 32.803 32.500 0.430 0.000 0.722 159 K HN 0.140 nan 8.250 nan 0.000 0.446 160 V N 0.310 120.399 119.914 0.291 0.000 2.323 160 V HA -0.199 3.881 4.120 -0.066 0.000 0.244 160 V C 2.251 178.303 176.094 -0.071 0.000 1.041 160 V CA 1.334 63.660 62.300 0.043 0.000 1.025 160 V CB -0.084 31.796 31.823 0.096 0.000 0.656 160 V HN 0.131 nan 8.190 nan 0.000 0.451 161 V N 0.427 120.358 119.914 0.028 0.000 2.324 161 V HA -0.300 3.781 4.120 -0.066 0.000 0.250 161 V C 2.282 178.344 176.094 -0.054 0.000 1.060 161 V CA 2.320 64.609 62.300 -0.019 0.000 1.042 161 V CB -0.722 31.110 31.823 0.015 0.000 0.650 161 V HN 0.573 nan 8.190 nan 0.000 0.450 162 D N -0.629 119.773 120.400 0.004 0.000 2.218 162 D HA -0.118 4.482 4.640 -0.066 0.000 0.204 162 D C 1.948 178.235 176.300 -0.022 0.000 0.976 162 D CA 1.174 55.176 54.000 0.003 0.000 0.853 162 D CB -0.089 40.740 40.800 0.048 0.000 0.939 162 D HN 0.379 nan 8.370 nan 0.000 0.481 163 V N 0.635 120.525 119.914 -0.040 0.000 3.406 163 V HA -0.017 4.063 4.120 -0.066 0.000 0.263 163 V C 2.143 178.123 176.094 -0.189 0.000 1.172 163 V CA 0.330 62.584 62.300 -0.077 0.000 1.140 163 V CB -0.181 31.624 31.823 -0.030 0.000 0.784 163 V HN 0.144 nan 8.190 nan 0.000 0.467 164 L N -0.256 120.806 121.223 -0.268 0.000 2.129 164 L HA -0.208 4.093 4.340 -0.066 0.000 0.212 164 L C 2.295 179.038 176.870 -0.212 0.000 1.087 164 L CA 1.810 56.445 54.840 -0.342 0.000 0.757 164 L CB -0.766 41.050 42.059 -0.404 0.000 0.896 164 L HN 0.351 nan 8.230 nan 0.000 0.434 165 D N -0.072 120.245 120.400 -0.140 0.000 2.123 165 D HA -0.149 4.452 4.640 -0.066 0.000 0.196 165 D C 2.286 178.536 176.300 -0.084 0.000 0.992 165 D CA 1.819 55.763 54.000 -0.094 0.000 0.833 165 D CB -0.039 40.723 40.800 -0.063 0.000 0.954 165 D HN 0.392 nan 8.370 nan 0.000 0.455 166 S N 0.169 115.817 115.700 -0.087 0.000 2.561 166 S HA -0.038 4.392 4.470 -0.066 0.000 0.225 166 S C 1.568 176.120 174.600 -0.081 0.000 0.977 166 S CA 0.029 58.187 58.200 -0.069 0.000 0.926 166 S CB -0.476 62.693 63.200 -0.052 0.000 0.769 166 S HN 0.484 nan 8.310 nan 0.000 0.533 167 I N -2.615 117.887 120.570 -0.113 0.000 3.176 167 I HA 0.493 4.623 4.170 -0.066 0.000 0.339 167 I C 1.012 177.070 176.117 -0.098 0.000 1.505 167 I CA -0.747 60.489 61.300 -0.106 0.000 0.969 167 I CB 0.469 38.386 38.000 -0.138 0.000 1.636 167 I HN -0.085 nan 8.210 nan 0.000 0.523 168 K N 1.714 122.065 120.400 -0.082 0.000 2.103 168 K HA -0.070 4.210 4.320 -0.066 0.000 0.207 168 K C 0.795 177.372 176.600 -0.038 0.000 1.048 168 K CA 1.955 58.204 56.287 -0.064 0.000 0.930 168 K CB 0.068 32.539 32.500 -0.049 0.000 0.716 168 K HN 0.712 nan 8.250 nan 0.000 0.444 169 T N -1.605 112.930 114.554 -0.033 0.000 2.950 169 T HA 0.237 4.548 4.350 -0.066 0.000 0.288 169 T C -0.534 174.153 174.700 -0.023 0.000 1.035 169 T CA -1.103 60.985 62.100 -0.020 0.000 1.028 169 T CB 1.845 70.702 68.868 -0.019 0.000 1.109 169 T HN 0.043 nan 8.240 nan 0.000 0.514 170 K N 0.062 120.449 120.400 -0.022 0.000 2.511 170 K HA 0.284 4.565 4.320 -0.066 0.000 0.280 170 K C 1.413 177.985 176.600 -0.048 0.000 1.008 170 K CA 1.329 57.591 56.287 -0.041 0.000 1.050 170 K CB -0.574 31.885 32.500 -0.068 0.000 0.889 170 K HN 1.121 nan 8.250 nan 0.000 0.484 171 G N 2.998 111.771 108.800 -0.046 0.000 2.217 171 G HA2 -0.210 3.711 3.960 -0.066 0.000 0.246 171 G HA3 -0.210 3.711 3.960 -0.066 0.000 0.246 171 G C -0.216 174.663 174.900 -0.035 0.000 0.990 171 G CA -0.060 45.014 45.100 -0.042 0.000 0.627 171 G HN 0.550 nan 8.290 nan 0.000 0.522 172 K N 1.386 121.765 120.400 -0.035 0.000 2.218 172 K HA 0.589 4.869 4.320 -0.066 0.000 0.276 172 K C 0.448 177.024 176.600 -0.041 0.000 1.022 172 K CA 0.602 56.867 56.287 -0.038 0.000 0.946 172 K CB 1.508 33.982 32.500 -0.043 0.000 1.000 172 K HN 0.781 nan 8.250 nan 0.000 0.468 173 S N -0.233 115.442 115.700 -0.041 0.000 2.588 173 S HA 0.854 5.284 4.470 -0.066 0.000 0.275 173 S C -1.199 173.376 174.600 -0.042 0.000 1.130 173 S CA -0.990 57.183 58.200 -0.045 0.000 0.855 173 S CB 2.193 65.373 63.200 -0.033 0.000 1.116 173 S HN 0.612 nan 8.310 nan 0.000 0.472 174 A N 1.006 123.800 122.820 -0.043 0.000 2.515 174 A HA 0.701 4.981 4.320 -0.066 0.000 0.298 174 A C -1.344 176.255 177.584 0.025 0.000 1.059 174 A CA -0.835 51.194 52.037 -0.014 0.000 0.698 174 A CB 0.959 19.946 19.000 -0.022 0.000 1.289 174 A HN 0.798 nan 8.150 nan 0.000 0.404 175 D N 0.548 120.975 120.400 0.044 0.000 2.455 175 D HA 0.298 4.898 4.640 -0.066 0.000 0.241 175 D C -1.201 175.195 176.300 0.159 0.000 1.138 175 D CA 1.299 55.337 54.000 0.063 0.000 0.877 175 D CB 0.604 41.424 40.800 0.033 0.000 1.187 175 D HN 0.326 nan 8.370 nan 0.000 0.451 176 F N 2.020 121.926 119.950 -0.073 0.000 2.794 176 F HA 0.095 4.589 4.527 -0.055 0.000 0.353 176 F C -0.148 175.614 175.800 -0.063 0.000 1.371 176 F CA -0.547 57.407 58.000 -0.076 0.000 1.173 176 F CB 0.484 39.402 39.000 -0.137 0.000 1.693 176 F HN 0.073 nan 8.300 nan 0.000 0.606 177 T N -1.184 113.278 114.554 -0.153 0.000 2.927 177 T HA 0.360 4.671 4.350 -0.066 0.000 0.281 177 T C 0.382 174.974 174.700 -0.179 0.000 0.998 177 T CA -0.400 61.620 62.100 -0.133 0.000 1.019 177 T CB 1.299 70.128 68.868 -0.064 0.000 1.061 177 T HN 0.479 nan 8.240 nan 0.000 0.518 178 N N -1.352 117.295 118.700 -0.087 0.000 2.741 178 N HA -0.183 4.517 4.740 -0.066 0.000 0.250 178 N C -0.948 174.531 175.510 -0.050 0.000 1.115 178 N CA 0.485 53.502 53.050 -0.056 0.000 0.724 178 N CB -1.756 36.696 38.487 -0.058 0.000 1.090 178 N HN 0.646 nan 8.380 nan 0.000 0.558 179 F N 1.511 121.351 119.950 -0.182 0.000 2.396 179 F HA 0.373 4.865 4.527 -0.058 0.000 0.343 179 F C 0.232 176.115 175.800 0.139 0.000 1.104 179 F CA -1.018 56.933 58.000 -0.082 0.000 1.161 179 F CB 0.837 39.786 39.000 -0.084 0.000 1.146 179 F HN -0.043 nan 8.300 nan 0.000 0.522 180 D N 8.234 128.185 120.400 -0.749 0.000 2.412 180 D HA 0.272 4.873 4.640 -0.066 0.000 0.224 180 D C -1.779 174.188 176.300 -0.555 0.000 1.093 180 D CA -2.429 51.322 54.000 -0.414 0.000 0.850 180 D CB 1.724 42.370 40.800 -0.256 0.000 1.046 180 D HN 0.305 nan 8.370 nan 0.000 0.507 181 P HA -0.069 nan 4.420 nan 0.000 0.230 181 P C 1.028 178.392 177.300 0.106 0.000 1.158 181 P CA 0.351 63.513 63.100 0.103 0.000 0.769 181 P CB 0.468 32.189 31.700 0.035 0.000 0.807 182 R N -0.145 120.414 120.500 0.098 0.000 2.193 182 R HA -0.011 4.289 4.340 -0.066 0.000 0.229 182 R C 2.427 178.745 176.300 0.030 0.000 1.110 182 R CA 1.224 57.383 56.100 0.097 0.000 0.988 182 R CB -0.925 29.411 30.300 0.061 0.000 0.871 182 R HN 0.240 nan 8.270 nan 0.000 0.458 183 G N 0.175 108.963 108.800 -0.020 0.000 2.776 183 G HA2 -0.086 3.834 3.960 -0.066 0.000 0.209 183 G HA3 -0.086 3.834 3.960 -0.066 0.000 0.209 183 G C 1.114 176.058 174.900 0.074 0.000 1.145 183 G CA 0.114 45.218 45.100 0.007 0.000 0.791 183 G HN 0.180 nan 8.290 nan 0.000 0.530 184 L N -0.104 121.171 121.223 0.086 0.000 2.693 184 L HA 0.395 4.695 4.340 -0.066 0.000 0.235 184 L C 0.506 177.410 176.870 0.057 0.000 1.127 184 L CA -0.220 54.679 54.840 0.099 0.000 0.914 184 L CB 0.166 42.265 42.059 0.067 0.000 1.193 184 L HN 0.046 nan 8.230 nan 0.000 0.502 185 L N 1.657 122.905 121.223 0.042 0.000 2.375 185 L HA 0.332 4.632 4.340 -0.066 0.000 0.271 185 L C -1.766 175.109 176.870 0.009 0.000 1.107 185 L CA -1.722 53.127 54.840 0.015 0.000 0.806 185 L CB 0.557 42.611 42.059 -0.008 0.000 1.146 185 L HN -0.138 nan 8.230 nan 0.000 0.447 186 P HA 0.139 nan 4.420 nan 0.000 0.289 186 P C -0.045 177.243 177.300 -0.020 0.000 1.299 186 P CA -0.424 62.672 63.100 -0.005 0.000 0.766 186 P CB 0.939 32.632 31.700 -0.012 0.000 1.226 187 E N -0.821 119.364 120.200 -0.024 0.000 2.072 187 E HA -0.041 4.270 4.350 -0.066 0.000 0.190 187 E C 0.855 177.428 176.600 -0.046 0.000 0.982 187 E CA 0.915 57.296 56.400 -0.032 0.000 0.803 187 E CB -0.066 29.616 29.700 -0.030 0.000 0.755 187 E HN 0.300 nan 8.360 nan 0.000 0.453 188 S N -0.220 115.444 115.700 -0.060 0.000 2.578 188 S HA 0.298 4.728 4.470 -0.066 0.000 0.283 188 S C 0.305 174.863 174.600 -0.070 0.000 1.195 188 S CA -0.609 57.545 58.200 -0.078 0.000 1.050 188 S CB 0.743 63.870 63.200 -0.122 0.000 1.012 188 S HN 0.135 nan 8.310 nan 0.000 0.511 189 L N 2.555 123.747 121.223 -0.051 0.000 2.910 189 L HA 0.329 4.629 4.340 -0.066 0.000 0.252 189 L C -0.303 176.612 176.870 0.074 0.000 1.195 189 L CA -0.301 54.536 54.840 -0.004 0.000 1.003 189 L CB 0.038 42.093 42.059 -0.007 0.000 1.328 189 L HN 0.528 nan 8.230 nan 0.000 0.540 190 D N 1.249 121.616 120.400 -0.055 0.000 2.443 190 D HA 0.238 4.839 4.640 -0.066 0.000 0.239 190 D C -0.411 175.858 176.300 -0.052 0.000 1.136 190 D CA 0.753 54.680 54.000 -0.122 0.000 0.879 190 D CB 0.721 41.255 40.800 -0.443 0.000 1.195 190 D HN 0.126 nan 8.370 nan 0.000 0.443 191 Y N -1.570 118.729 120.300 -0.002 0.000 2.705 191 Y HA 0.630 5.141 4.550 -0.065 0.000 0.332 191 Y C -1.496 174.411 175.900 0.012 0.000 1.221 191 Y CA -1.451 56.629 58.100 -0.034 0.000 1.059 191 Y CB 1.068 39.534 38.460 0.009 0.000 1.298 191 Y HN 0.235 nan 8.280 nan 0.000 0.459 192 W N 0.593 122.155 121.300 0.437 0.000 2.706 192 W HA 0.644 5.264 4.660 -0.067 0.000 0.346 192 W C -0.832 175.921 176.519 0.391 0.000 1.071 192 W CA -0.764 56.754 57.345 0.289 0.000 1.206 192 W CB 2.346 31.946 29.460 0.233 0.000 1.413 192 W HN 0.712 nan 8.180 nan 0.000 0.542 193 T N 2.340 117.230 114.554 0.560 0.000 2.933 193 T HA 0.659 4.969 4.350 -0.066 0.000 0.305 193 T C -1.733 173.210 174.700 0.405 0.000 1.092 193 T CA -0.220 62.128 62.100 0.413 0.000 1.008 193 T CB 1.347 70.404 68.868 0.315 0.000 1.102 193 T HN 0.327 nan 8.240 nan 0.000 0.469 194 Y N 2.027 122.451 120.300 0.206 0.000 2.641 194 Y HA 0.767 5.277 4.550 -0.067 0.000 0.333 194 Y C -3.290 172.733 175.900 0.204 0.000 1.174 194 Y CA -2.473 55.729 58.100 0.170 0.000 1.057 194 Y CB 0.803 39.348 38.460 0.141 0.000 1.322 194 Y HN 0.390 nan 8.280 nan 0.000 0.457 195 P HA 0.500 nan 4.420 nan 0.000 0.293 195 P C -0.520 176.848 177.300 0.114 0.000 1.300 195 P CA 0.356 63.480 63.100 0.040 0.000 0.792 195 P CB 1.983 33.745 31.700 0.103 0.000 0.925 196 G N 1.888 110.747 108.800 0.098 0.000 3.137 196 G HA2 0.669 4.590 3.960 -0.066 0.000 0.196 196 G HA3 0.669 4.590 3.960 -0.066 0.000 0.196 196 G C -0.874 174.183 174.900 0.262 0.000 1.135 196 G CA -0.343 44.932 45.100 0.292 0.000 0.803 196 G HN 0.659 nan 8.290 nan 0.000 0.619 197 S N -1.575 114.351 115.700 0.377 0.000 2.705 197 S HA 0.694 5.124 4.470 -0.066 0.000 0.280 197 S C -0.727 174.072 174.600 0.332 0.000 1.174 197 S CA -0.770 57.579 58.200 0.248 0.000 0.823 197 S CB 0.898 64.198 63.200 0.167 0.000 1.162 197 S HN 0.609 nan 8.310 nan 0.000 0.487 198 L N 1.528 122.846 121.223 0.158 0.000 2.439 198 L HA 0.304 4.604 4.340 -0.066 0.000 0.269 198 L C 1.711 178.682 176.870 0.169 0.000 1.179 198 L CA 0.036 54.964 54.840 0.146 0.000 0.828 198 L CB 0.707 42.761 42.059 -0.008 0.000 1.106 198 L HN 1.087 nan 8.230 nan 0.000 0.467 199 T N -3.454 111.245 114.554 0.242 0.000 3.107 199 T HA 0.080 4.391 4.350 -0.066 0.000 0.249 199 T C 0.515 175.298 174.700 0.138 0.000 1.096 199 T CA 0.105 62.334 62.100 0.216 0.000 1.012 199 T CB -0.334 68.680 68.868 0.245 0.000 0.977 199 T HN 0.741 nan 8.240 nan 0.000 0.527 200 T N -1.295 113.169 114.554 -0.150 0.000 2.906 200 T HA 0.650 4.960 4.350 -0.066 0.000 0.295 200 T C -3.388 170.652 174.700 -1.099 0.000 1.075 200 T CA -2.455 59.188 62.100 -0.762 0.000 1.005 200 T CB 1.747 70.240 68.868 -0.625 0.000 1.136 200 T HN -0.237 nan 8.240 nan 0.000 0.498 201 P HA 0.157 nan 4.420 nan 0.000 0.267 201 P C -1.543 175.039 177.300 -1.196 0.000 1.200 201 P CA -1.152 60.804 63.100 -1.907 0.000 0.772 201 P CB 0.127 30.091 31.700 -2.893 0.000 0.855 202 P HA -0.005 nan 4.420 nan 0.000 0.239 202 P C 0.178 177.188 177.300 -0.483 0.000 1.184 202 P CA 0.500 63.134 63.100 -0.778 0.000 0.760 202 P CB -0.085 31.461 31.700 -0.257 0.000 0.884 203 L N -2.843 118.118 121.223 -0.436 0.000 3.843 203 L HA -0.197 4.104 4.340 -0.066 0.000 0.411 203 L C 0.332 177.160 176.870 -0.070 0.000 1.205 203 L CA -0.007 54.712 54.840 -0.203 0.000 0.945 203 L CB -2.398 39.569 42.059 -0.154 0.000 1.929 203 L HN 0.063 nan 8.230 nan 0.000 0.934 204 L N 0.879 122.058 121.223 -0.074 0.000 2.499 204 L HA 0.020 4.320 4.340 -0.066 0.000 0.273 204 L C 1.261 178.138 176.870 0.011 0.000 1.195 204 L CA 0.404 55.229 54.840 -0.025 0.000 0.882 204 L CB 0.210 42.245 42.059 -0.040 0.000 1.133 204 L HN 0.176 nan 8.230 nan 0.000 0.483 205 E N 2.948 123.164 120.200 0.027 0.000 2.110 205 E HA 0.070 4.380 4.350 -0.066 0.000 0.300 205 E C 0.194 176.813 176.600 0.032 0.000 1.278 205 E CA -0.236 56.194 56.400 0.051 0.000 1.365 205 E CB 0.024 29.760 29.700 0.060 0.000 1.283 205 E HN 0.717 nan 8.360 nan 0.000 0.490 206 C N -1.340 117.970 119.300 0.017 0.000 3.240 206 C HA 0.405 4.826 4.460 -0.066 0.000 0.271 206 C C 0.458 175.442 174.990 -0.011 0.000 1.534 206 C CA -0.708 58.312 59.018 0.002 0.000 1.796 206 C CB -1.098 26.633 27.740 -0.016 0.000 2.892 206 C HN 0.136 nan 8.230 nan 0.000 0.566 207 V N 1.668 121.557 119.914 -0.042 0.000 2.513 207 V HA 0.493 4.573 4.120 -0.066 0.000 0.299 207 V C 0.098 176.064 176.094 -0.213 0.000 1.035 207 V CA 0.307 62.498 62.300 -0.183 0.000 0.889 207 V CB 1.789 33.379 31.823 -0.389 0.000 0.988 207 V HN 0.423 nan 8.190 nan 0.000 0.440 208 T N 4.294 118.681 114.554 -0.279 0.000 2.753 208 T HA 0.328 4.638 4.350 -0.066 0.000 0.297 208 T C -0.628 173.841 174.700 -0.385 0.000 0.981 208 T CA -0.036 61.913 62.100 -0.251 0.000 0.956 208 T CB 0.144 68.880 68.868 -0.221 0.000 0.936 208 T HN 0.571 nan 8.240 nan 0.000 0.463 209 W N 3.783 124.851 121.300 -0.388 0.000 2.316 209 W HA 0.575 5.192 4.660 -0.070 0.000 0.311 209 W C -0.054 176.326 176.519 -0.232 0.000 1.217 209 W CA -0.728 56.395 57.345 -0.370 0.000 1.199 209 W CB 0.598 29.684 29.460 -0.623 0.000 1.202 209 W HN 0.452 nan 8.180 nan 0.000 0.528 210 I N 4.802 125.408 120.570 0.060 0.000 2.466 210 I HA 0.198 4.328 4.170 -0.066 0.000 0.279 210 I C -0.790 175.392 176.117 0.108 0.000 1.033 210 I CA -0.810 60.489 61.300 -0.002 0.000 1.123 210 I CB 0.874 38.696 38.000 -0.295 0.000 1.237 210 I HN -0.072 nan 8.210 nan 0.000 0.460 211 V N 6.898 126.954 119.914 0.236 0.000 2.370 211 V HA 0.372 4.453 4.120 -0.066 0.000 0.283 211 V C 0.405 176.663 176.094 0.273 0.000 1.023 211 V CA -0.646 61.761 62.300 0.178 0.000 0.857 211 V CB 1.548 33.455 31.823 0.140 0.000 0.985 211 V HN 0.487 nan 8.190 nan 0.000 0.443 212 L N 4.250 125.531 121.223 0.097 0.000 2.426 212 L HA 0.252 4.553 4.340 -0.066 0.000 0.271 212 L C 1.668 178.583 176.870 0.075 0.000 1.169 212 L CA 0.013 54.889 54.840 0.060 0.000 0.836 212 L CB 0.455 42.512 42.059 -0.004 0.000 1.112 212 L HN 0.718 nan 8.230 nan 0.000 0.465 213 K N 2.132 122.421 120.400 -0.185 0.000 2.103 213 K HA -0.059 4.221 4.320 -0.066 0.000 0.204 213 K C 0.661 177.232 176.600 -0.049 0.000 1.052 213 K CA 0.824 56.904 56.287 -0.344 0.000 0.945 213 K CB 0.284 32.253 32.500 -0.884 0.000 0.722 213 K HN 0.625 nan 8.250 nan 0.000 0.443 214 E N 2.456 122.607 120.200 -0.082 0.000 2.167 214 E HA 0.173 4.484 4.350 -0.066 0.000 0.284 214 E C -2.398 174.219 176.600 0.027 0.000 1.016 214 E CA -2.584 53.798 56.400 -0.029 0.000 0.817 214 E CB 1.125 30.781 29.700 -0.073 0.000 1.080 214 E HN 0.131 nan 8.360 nan 0.000 0.397 215 P HA 0.199 nan 4.420 nan 0.000 0.278 215 P C -0.256 177.073 177.300 0.047 0.000 1.258 215 P CA -0.364 62.756 63.100 0.032 0.000 0.811 215 P CB 0.952 32.619 31.700 -0.055 0.000 1.063 216 I N -2.449 118.160 120.570 0.065 0.000 2.607 216 I HA 0.536 4.666 4.170 -0.066 0.000 0.305 216 I C -0.238 175.929 176.117 0.083 0.000 0.995 216 I CA -0.797 60.545 61.300 0.070 0.000 1.148 216 I CB 1.753 39.803 38.000 0.083 0.000 1.323 216 I HN 0.066 nan 8.210 nan 0.000 0.461 217 S N 3.501 119.242 115.700 0.068 0.000 2.541 217 S HA 0.709 5.140 4.470 -0.066 0.000 0.283 217 S C -0.251 174.375 174.600 0.043 0.000 1.196 217 S CA -0.659 57.577 58.200 0.059 0.000 1.062 217 S CB 1.770 64.998 63.200 0.046 0.000 1.009 217 S HN 0.679 nan 8.310 nan 0.000 0.502 218 V N 0.162 120.088 119.914 0.020 0.000 3.007 218 V HA 0.864 4.945 4.120 -0.066 0.000 0.311 218 V C -0.004 176.062 176.094 -0.046 0.000 1.120 218 V CA -1.116 61.169 62.300 -0.026 0.000 0.980 218 V CB 1.572 33.345 31.823 -0.083 0.000 1.033 218 V HN 0.874 nan 8.190 nan 0.000 0.429 219 S N 1.501 117.164 115.700 -0.062 0.000 2.614 219 S HA 0.298 4.728 4.470 -0.066 0.000 0.265 219 S C 1.348 175.894 174.600 -0.090 0.000 1.303 219 S CA 0.454 58.619 58.200 -0.058 0.000 1.000 219 S CB 1.273 64.446 63.200 -0.045 0.000 0.935 219 S HN 1.429 nan 8.310 nan 0.000 0.551 220 S N 0.710 116.372 115.700 -0.064 0.000 2.370 220 S HA -0.159 4.272 4.470 -0.066 0.000 0.226 220 S C 1.606 176.150 174.600 -0.093 0.000 1.033 220 S CA 1.796 59.955 58.200 -0.068 0.000 1.011 220 S CB -0.832 62.346 63.200 -0.038 0.000 0.852 220 S HN 0.809 nan 8.310 nan 0.000 0.457 221 E N 0.940 121.091 120.200 -0.080 0.000 2.110 221 E HA -0.117 4.194 4.350 -0.066 0.000 0.193 221 E C 2.375 178.897 176.600 -0.129 0.000 0.988 221 E CA 1.226 57.577 56.400 -0.082 0.000 0.804 221 E CB -0.165 29.502 29.700 -0.055 0.000 0.745 221 E HN 0.622 nan 8.360 nan 0.000 0.458 222 Q N -0.097 119.602 119.800 -0.168 0.000 2.046 222 Q HA -0.091 4.209 4.340 -0.066 0.000 0.200 222 Q C 2.257 177.962 176.000 -0.493 0.000 0.975 222 Q CA 1.363 57.010 55.803 -0.259 0.000 0.836 222 Q CB -0.021 28.576 28.738 -0.234 0.000 0.896 222 Q HN 0.179 nan 8.270 nan 0.000 0.428 223 V N 1.307 120.914 119.914 -0.510 0.000 2.626 223 V HA -0.220 3.860 4.120 -0.066 0.000 0.252 223 V C 2.162 178.029 176.094 -0.378 0.000 1.067 223 V CA 1.213 63.114 62.300 -0.664 0.000 1.081 223 V CB -0.450 31.138 31.823 -0.391 0.000 0.686 223 V HN 0.349 nan 8.190 nan 0.000 0.468 224 L N -0.352 120.744 121.223 -0.212 0.000 2.042 224 L HA -0.204 4.096 4.340 -0.066 0.000 0.210 224 L C 2.619 179.438 176.870 -0.086 0.000 1.076 224 L CA 1.666 56.445 54.840 -0.101 0.000 0.749 224 L CB -0.564 41.455 42.059 -0.067 0.000 0.893 224 L HN 0.311 nan 8.230 nan 0.000 0.432 225 K N -0.730 119.600 120.400 -0.116 0.000 2.209 225 K HA -0.151 4.129 4.320 -0.066 0.000 0.204 225 K C 2.057 178.642 176.600 -0.024 0.000 1.048 225 K CA 1.094 57.341 56.287 -0.067 0.000 0.940 225 K CB -0.157 32.301 32.500 -0.070 0.000 0.729 225 K HN 0.139 nan 8.250 nan 0.000 0.451 226 F N 1.620 121.320 119.950 -0.416 0.000 2.146 226 F HA -0.078 4.417 4.527 -0.054 0.000 0.298 226 F C 2.106 177.701 175.800 -0.342 0.000 1.096 226 F CA 1.042 58.622 58.000 -0.701 0.000 1.275 226 F CB -0.653 37.501 39.000 -1.409 0.000 1.008 226 F HN -0.059 nan 8.300 nan 0.000 0.480 227 R N 0.217 120.755 120.500 0.064 0.000 2.328 227 R HA -0.090 4.210 4.340 -0.066 0.000 0.207 227 R C 1.534 177.917 176.300 0.139 0.000 1.056 227 R CA 0.648 56.892 56.100 0.240 0.000 1.016 227 R CB -0.244 30.169 30.300 0.188 0.000 0.872 227 R HN 0.276 nan 8.270 nan 0.000 0.471 228 K N 0.279 120.715 120.400 0.059 0.000 2.404 228 K HA 0.143 4.424 4.320 -0.066 0.000 0.194 228 K C 0.361 176.966 176.600 0.008 0.000 1.023 228 K CA 0.042 56.343 56.287 0.024 0.000 1.094 228 K CB 0.353 32.848 32.500 -0.007 0.000 0.841 228 K HN 0.097 nan 8.250 nan 0.000 0.523 229 L N 1.044 122.282 121.223 0.025 0.000 2.475 229 L HA 0.097 4.397 4.340 -0.066 0.000 0.253 229 L C 0.074 176.933 176.870 -0.018 0.000 1.198 229 L CA -0.162 54.680 54.840 0.003 0.000 0.814 229 L CB 0.484 42.579 42.059 0.060 0.000 1.134 229 L HN 0.113 nan 8.230 nan 0.000 0.478 230 N N -0.603 118.081 118.700 -0.028 0.000 2.269 230 N HA 0.272 4.973 4.740 -0.066 0.000 0.304 230 N C -0.098 175.413 175.510 0.001 0.000 1.072 230 N CA -0.695 52.340 53.050 -0.025 0.000 0.802 230 N CB 1.789 40.286 38.487 0.015 0.000 1.348 230 N HN 0.348 nan 8.380 nan 0.000 0.484 231 F N 0.559 120.526 119.950 0.029 0.000 2.234 231 F HA -0.029 4.435 4.527 -0.105 0.000 0.296 231 F C 1.625 177.386 175.800 -0.064 0.000 1.089 231 F CA 0.359 58.349 58.000 -0.017 0.000 1.343 231 F CB -0.221 38.780 39.000 0.002 0.000 1.040 231 F HN 0.503 nan 8.300 nan 0.000 0.498 232 N N 0.719 119.517 118.700 0.163 0.000 2.424 232 N HA 0.194 4.895 4.740 -0.066 0.000 0.257 232 N C 0.403 175.920 175.510 0.010 0.000 1.250 232 N CA 0.309 53.392 53.050 0.055 0.000 0.946 232 N CB 0.742 39.260 38.487 0.051 0.000 1.175 232 N HN 0.103 nan 8.380 nan 0.000 0.477 233 G N -0.754 108.034 108.800 -0.021 0.000 2.522 233 G HA2 0.151 4.072 3.960 -0.066 0.000 0.304 233 G HA3 0.151 4.072 3.960 -0.066 0.000 0.304 233 G C -0.513 174.374 174.900 -0.022 0.000 1.210 233 G CA -0.609 44.472 45.100 -0.032 0.000 0.960 233 G HN 0.739 nan 8.290 nan 0.000 0.497 234 E N -0.784 119.402 120.200 -0.025 0.000 2.452 234 E HA 0.323 4.633 4.350 -0.066 0.000 0.261 234 E C 1.394 177.982 176.600 -0.020 0.000 0.987 234 E CA 1.082 57.470 56.400 -0.020 0.000 0.926 234 E CB 0.162 29.849 29.700 -0.022 0.000 0.934 234 E HN 0.990 nan 8.360 nan 0.000 0.452 235 G N 3.462 112.253 108.800 -0.015 0.000 2.225 235 G HA2 -0.296 3.625 3.960 -0.066 0.000 0.254 235 G HA3 -0.296 3.625 3.960 -0.066 0.000 0.254 235 G C 0.093 174.984 174.900 -0.014 0.000 0.988 235 G CA 0.500 45.591 45.100 -0.015 0.000 0.625 235 G HN 0.596 nan 8.290 nan 0.000 0.527 236 E N 0.940 121.132 120.200 -0.014 0.000 2.280 236 E HA 0.472 4.782 4.350 -0.066 0.000 0.261 236 E C -2.380 174.221 176.600 0.002 0.000 1.088 236 E CA -2.010 54.383 56.400 -0.012 0.000 0.915 236 E CB 0.712 30.400 29.700 -0.019 0.000 1.141 236 E HN 0.107 nan 8.360 nan 0.000 0.433 237 P HA -0.052 nan 4.420 nan 0.000 0.265 237 P C -0.854 176.466 177.300 0.034 0.000 1.193 237 P CA 0.314 63.425 63.100 0.018 0.000 0.765 237 P CB 0.376 32.088 31.700 0.019 0.000 0.823 238 E N 2.630 122.853 120.200 0.038 0.000 2.290 238 E HA 0.072 4.382 4.350 -0.066 0.000 0.277 238 E C -0.680 175.968 176.600 0.079 0.000 1.035 238 E CA -0.168 56.262 56.400 0.052 0.000 0.873 238 E CB 0.322 30.045 29.700 0.039 0.000 1.029 238 E HN 0.362 nan 8.360 nan 0.000 0.419 239 E N 4.609 124.879 120.200 0.117 0.000 2.244 239 E HA 0.233 4.543 4.350 -0.066 0.000 0.260 239 E C -0.696 176.007 176.600 0.171 0.000 0.884 239 E CA -0.546 55.965 56.400 0.185 0.000 0.777 239 E CB 1.464 31.333 29.700 0.281 0.000 1.197 239 E HN 0.511 nan 8.360 nan 0.000 0.416 240 L N 2.972 124.263 121.223 0.114 0.000 2.485 240 L HA 0.156 4.456 4.340 -0.066 0.000 0.275 240 L C 0.603 177.366 176.870 -0.178 0.000 1.207 240 L CA 0.271 55.124 54.840 0.022 0.000 0.855 240 L CB 0.245 42.342 42.059 0.063 0.000 1.114 240 L HN 0.523 nan 8.230 nan 0.000 0.485 241 M N 5.916 125.277 119.600 -0.399 0.000 2.383 241 M HA 0.360 4.800 4.480 -0.066 0.000 0.337 241 M C -0.814 175.263 176.300 -0.373 0.000 1.422 241 M CA -0.310 54.367 55.300 -1.039 0.000 1.333 241 M CB -0.043 32.175 32.600 -0.637 0.000 1.488 241 M HN 0.468 nan 8.290 nan 0.000 0.454 242 V N 1.167 120.881 119.914 -0.332 0.000 3.147 242 V HA 0.548 4.629 4.120 -0.066 0.000 0.306 242 V C -0.480 175.591 176.094 -0.038 0.000 1.209 242 V CA -0.951 61.309 62.300 -0.066 0.000 1.023 242 V CB 1.971 33.894 31.823 0.167 0.000 1.059 242 V HN 0.766 nan 8.190 nan 0.000 0.435 243 D N 2.131 122.537 120.400 0.009 0.000 2.723 243 D HA -0.151 4.449 4.640 -0.066 0.000 0.236 243 D C 0.245 176.313 176.300 -0.387 0.000 1.138 243 D CA 1.399 55.427 54.000 0.046 0.000 0.676 243 D CB -0.897 39.929 40.800 0.044 0.000 1.069 243 D HN 1.077 nan 8.370 nan 0.000 0.430 244 N N 0.493 118.906 118.700 -0.478 0.000 3.052 244 N HA 0.075 4.776 4.740 -0.066 0.000 0.302 244 N C -0.051 175.061 175.510 -0.664 0.000 1.332 244 N CA -0.514 51.846 53.050 -1.151 0.000 1.129 244 N CB -0.485 37.572 38.487 -0.717 0.000 1.436 244 N HN 0.445 nan 8.380 nan 0.000 0.536 245 W N -0.617 120.485 121.300 -0.329 0.000 2.844 245 W HA 0.546 5.166 4.660 -0.067 0.000 0.340 245 W C -0.606 176.038 176.519 0.208 0.000 1.093 245 W CA -1.077 56.306 57.345 0.064 0.000 1.212 245 W CB 0.841 30.341 29.460 0.067 0.000 1.422 245 W HN -0.119 nan 8.180 nan 0.000 0.515 246 R N 3.838 124.613 120.500 0.458 0.000 2.312 246 R HA 0.403 4.704 4.340 -0.066 0.000 0.311 246 R C -2.139 174.343 176.300 0.304 0.000 1.004 246 R CA -1.628 54.622 56.100 0.251 0.000 0.902 246 R CB 1.577 32.027 30.300 0.250 0.000 1.073 246 R HN 0.167 nan 8.270 nan 0.000 0.457 247 P HA 0.030 nan 4.420 nan 0.000 0.272 247 P C -0.848 176.500 177.300 0.081 0.000 1.230 247 P CA -0.209 63.036 63.100 0.243 0.000 0.788 247 P CB 0.691 32.465 31.700 0.124 0.000 0.949 248 A N 2.817 125.663 122.820 0.043 0.000 2.565 248 A HA 0.066 4.346 4.320 -0.066 0.000 0.237 248 A C 0.545 178.101 177.584 -0.046 0.000 1.053 248 A CA 0.266 52.278 52.037 -0.043 0.000 0.755 248 A CB -0.399 18.567 19.000 -0.056 0.000 0.980 248 A HN 0.462 nan 8.150 nan 0.000 0.506 249 Q N 0.952 120.711 119.800 -0.067 0.000 2.248 249 Q HA 0.467 4.767 4.340 -0.066 0.000 0.263 249 Q C -2.500 173.467 176.000 -0.055 0.000 1.007 249 Q CA -2.086 53.689 55.803 -0.047 0.000 0.877 249 Q CB 0.317 29.042 28.738 -0.022 0.000 1.315 249 Q HN 0.479 nan 8.270 nan 0.000 0.454 250 P HA -0.016 nan 4.420 nan 0.000 0.264 250 P C 0.530 177.807 177.300 -0.039 0.000 1.193 250 P CA -0.100 62.977 63.100 -0.039 0.000 0.763 250 P CB 0.477 32.161 31.700 -0.027 0.000 0.810 251 L N 3.637 124.827 121.223 -0.056 0.000 2.201 251 L HA -0.131 4.170 4.340 -0.066 0.000 0.212 251 L C 1.066 177.929 176.870 -0.013 0.000 1.105 251 L CA 1.631 56.436 54.840 -0.059 0.000 0.775 251 L CB -0.610 41.398 42.059 -0.085 0.000 0.913 251 L HN 0.350 nan 8.230 nan 0.000 0.440 252 K N -0.663 119.732 120.400 -0.009 0.000 1.882 252 K HA -0.303 3.978 4.320 -0.066 0.000 0.199 252 K C 0.394 177.001 176.600 0.012 0.000 1.562 252 K CA 1.697 57.988 56.287 0.006 0.000 0.515 252 K CB -1.651 30.861 32.500 0.019 0.000 0.682 252 K HN 0.347 nan 8.250 nan 0.000 0.843 253 N N 3.053 121.767 118.700 0.025 0.000 2.802 253 N HA 0.074 4.774 4.740 -0.066 0.000 0.288 253 N C -0.137 175.399 175.510 0.043 0.000 1.268 253 N CA 0.250 53.317 53.050 0.029 0.000 1.035 253 N CB 0.155 38.659 38.487 0.029 0.000 1.353 253 N HN 0.172 nan 8.380 nan 0.000 0.522 254 R N 0.129 120.656 120.500 0.044 0.000 2.854 254 R HA 0.382 4.683 4.340 -0.066 0.000 0.271 254 R C -0.451 175.880 176.300 0.052 0.000 0.996 254 R CA -0.608 55.534 56.100 0.071 0.000 0.961 254 R CB 2.142 32.509 30.300 0.113 0.000 1.182 254 R HN 0.137 nan 8.270 nan 0.000 0.479 255 Q N 1.974 121.820 119.800 0.076 0.000 2.337 255 Q HA 0.406 4.706 4.340 -0.066 0.000 0.270 255 Q C -1.149 174.908 176.000 0.096 0.000 1.043 255 Q CA -0.605 55.234 55.803 0.060 0.000 0.794 255 Q CB 1.759 30.529 28.738 0.052 0.000 1.281 255 Q HN 0.532 nan 8.270 nan 0.000 0.446 256 I N 3.930 124.537 120.570 0.062 0.000 2.325 256 I HA 0.252 4.382 4.170 -0.066 0.000 0.291 256 I C -0.123 176.069 176.117 0.125 0.000 1.019 256 I CA -0.214 61.150 61.300 0.107 0.000 1.302 256 I CB 0.879 38.874 38.000 -0.008 0.000 1.401 256 I HN 0.368 nan 8.210 nan 0.000 0.485 257 K N 5.118 125.622 120.400 0.173 0.000 2.123 257 K HA 0.782 5.062 4.320 -0.066 0.000 0.259 257 K C -0.586 176.096 176.600 0.137 0.000 0.960 257 K CA -0.628 55.725 56.287 0.111 0.000 0.872 257 K CB 2.077 34.622 32.500 0.075 0.000 1.079 257 K HN 0.675 nan 8.250 nan 0.000 0.440 258 A N 0.623 123.425 122.820 -0.029 0.000 2.365 258 A HA 0.311 4.591 4.320 -0.066 0.000 0.318 258 A C 0.461 177.789 177.584 -0.426 0.000 1.091 258 A CA -0.687 51.191 52.037 -0.265 0.000 0.763 258 A CB 1.218 19.926 19.000 -0.486 0.000 1.248 258 A HN 0.747 nan 8.150 nan 0.000 0.442 259 S N 0.418 115.769 115.700 -0.582 0.000 2.593 259 S HA 0.372 4.803 4.470 -0.066 0.000 0.217 259 S C 0.061 174.649 174.600 -0.020 0.000 0.966 259 S CA 0.190 58.100 58.200 -0.483 0.000 0.914 259 S CB -0.859 61.721 63.200 -1.034 0.000 0.776 259 S HN 1.198 nan 8.310 nan 0.000 0.523 260 F N -0.760 119.211 119.950 0.035 0.000 2.626 260 F HA 0.814 5.301 4.527 -0.067 0.000 0.311 260 F C -0.472 175.333 175.800 0.009 0.000 1.088 260 F CA -1.555 56.485 58.000 0.066 0.000 0.949 260 F CB 1.043 39.959 39.000 -0.140 0.000 1.322 260 F HN -0.314 nan 8.300 nan 0.000 0.461 261 K N 0.000 120.271 120.400 -0.215 0.000 2.780 261 K HA 0.000 4.280 4.320 -0.066 0.000 0.191 261 K CA 0.000 56.039 56.287 -0.413 0.000 0.838 261 K CB 0.000 32.124 32.500 -0.626 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543