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 1i9m_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 0.000 175.379 175.328 0.085 0.000 0.993 3 H CA 0.000 56.072 56.048 0.039 0.000 1.023 3 H CB 0.000 29.777 29.762 0.024 0.000 1.292 4 H N 1.993 121.160 119.070 0.161 0.000 2.983 4 H HA 0.020 4.538 4.556 -0.064 0.000 0.361 4 H C 0.329 175.690 175.328 0.055 0.000 1.145 4 H CA 0.685 56.770 56.048 0.063 0.000 1.404 4 H CB 0.385 30.097 29.762 -0.083 0.000 1.356 4 H HN 0.388 nan 8.280 nan 0.000 0.612 5 W N 3.537 124.619 121.300 -0.363 0.000 2.126 5 W HA 0.512 5.147 4.660 -0.042 0.000 0.346 5 W C -0.335 176.117 176.519 -0.111 0.000 1.279 5 W CA -0.260 56.930 57.345 -0.258 0.000 1.259 5 W CB -0.138 28.942 29.460 -0.632 0.000 1.133 5 W HN 0.734 nan 8.180 nan 0.000 0.592 6 G N 0.761 109.681 108.800 0.200 0.000 2.677 6 G HA2 0.413 4.322 3.960 -0.085 0.000 0.283 6 G HA3 0.413 4.322 3.960 -0.085 0.000 0.283 6 G C -1.885 173.009 174.900 -0.011 0.000 1.221 6 G CA -0.728 44.345 45.100 -0.045 0.000 0.851 6 G HN 0.459 nan 8.290 nan 0.000 0.504 7 Y N 0.587 120.914 120.300 0.045 0.000 2.641 7 Y HA 0.456 4.947 4.550 -0.098 0.000 0.248 7 Y C 1.480 177.338 175.900 -0.071 0.000 1.170 7 Y CA -0.185 57.931 58.100 0.027 0.000 1.201 7 Y CB 1.045 39.512 38.460 0.011 0.000 1.232 7 Y HN 0.658 nan 8.280 nan 0.000 0.537 8 G N 0.021 108.837 108.800 0.028 0.000 2.557 8 G HA2 0.170 4.079 3.960 -0.085 0.000 0.292 8 G HA3 0.170 4.079 3.960 -0.085 0.000 0.292 8 G C 0.838 175.738 174.900 -0.000 0.000 1.237 8 G CA -0.356 44.754 45.100 0.017 0.000 0.978 8 G HN 0.079 nan 8.290 nan 0.000 0.498 9 K N -0.852 119.539 120.400 -0.016 0.000 2.152 9 K HA -0.125 4.144 4.320 -0.085 0.000 0.206 9 K C 1.804 178.245 176.600 -0.264 0.000 1.048 9 K CA 1.831 58.041 56.287 -0.129 0.000 0.933 9 K CB -0.382 32.012 32.500 -0.176 0.000 0.721 9 K HN 0.628 nan 8.250 nan 0.000 0.447 10 H N -1.208 117.816 119.070 -0.077 0.000 2.575 10 H HA 0.196 4.700 4.556 -0.087 0.000 0.267 10 H C 0.077 175.059 175.328 -0.576 0.000 0.966 10 H CA 0.733 56.617 56.048 -0.274 0.000 1.165 10 H CB 0.288 29.962 29.762 -0.147 0.000 1.433 10 H HN 0.398 nan 8.280 nan 0.000 0.544 11 N N -0.611 117.966 118.700 -0.205 0.000 2.217 11 N HA 0.101 4.790 4.740 -0.085 0.000 0.239 11 N C 0.583 176.202 175.510 0.183 0.000 1.330 11 N CA 0.172 53.183 53.050 -0.064 0.000 0.838 11 N CB -0.102 38.413 38.487 0.047 0.000 1.287 11 N HN 0.145 nan 8.380 nan 0.000 0.498 12 G N 1.365 110.225 108.800 0.100 0.000 2.588 12 G HA2 0.306 4.215 3.960 -0.085 0.000 0.278 12 G HA3 0.306 4.215 3.960 -0.085 0.000 0.278 12 G C -1.479 173.120 174.900 -0.502 0.000 1.307 12 G CA -1.115 43.973 45.100 -0.019 0.000 1.016 12 G HN -0.081 nan 8.290 nan 0.000 0.503 13 P HA -0.176 nan 4.420 nan 0.000 0.218 13 P C 1.756 178.546 177.300 -0.849 0.000 1.152 13 P CA 1.700 63.691 63.100 -1.849 0.000 0.857 13 P CB 0.152 31.127 31.700 -1.207 0.000 0.787 14 E N -1.539 118.402 120.200 -0.431 0.000 2.409 14 E HA -0.198 4.101 4.350 -0.085 0.000 0.198 14 E C 1.224 177.740 176.600 -0.141 0.000 1.024 14 E CA 1.271 57.523 56.400 -0.247 0.000 0.861 14 E CB -1.062 28.484 29.700 -0.258 0.000 0.788 14 E HN 0.507 nan 8.360 nan 0.000 0.521 15 H N -1.520 117.506 119.070 -0.073 0.000 2.750 15 H HA 0.064 4.570 4.556 -0.083 0.000 0.263 15 H C 1.027 176.424 175.328 0.114 0.000 0.964 15 H CA -0.001 56.059 56.048 0.019 0.000 1.205 15 H CB 0.059 29.853 29.762 0.053 0.000 1.454 15 H HN 0.176 nan 8.280 nan 0.000 0.503 16 W N 2.029 123.400 121.300 0.118 0.000 2.331 16 W HA -0.164 4.446 4.660 -0.083 0.000 0.291 16 W C 2.395 178.990 176.519 0.127 0.000 1.214 16 W CA 1.421 58.834 57.345 0.113 0.000 1.228 16 W CB -1.253 28.208 29.460 0.001 0.000 1.135 16 W HN 0.577 nan 8.180 nan 0.000 0.537 17 H N -0.629 118.605 119.070 0.274 0.000 2.421 17 H HA -0.049 4.457 4.556 -0.084 0.000 0.298 17 H C 1.847 177.233 175.328 0.097 0.000 1.087 17 H CA 1.922 58.065 56.048 0.158 0.000 1.330 17 H CB -0.703 29.103 29.762 0.073 0.000 1.388 17 H HN 0.030 nan 8.280 nan 0.000 0.526 18 K N 0.070 120.171 120.400 -0.500 0.000 2.057 18 K HA -0.122 4.146 4.320 -0.085 0.000 0.207 18 K C 1.280 177.766 176.600 -0.190 0.000 1.049 18 K CA 1.585 57.676 56.287 -0.326 0.000 0.931 18 K CB 0.095 32.408 32.500 -0.312 0.000 0.714 18 K HN 0.457 nan 8.250 nan 0.000 0.440 19 D N -0.881 119.386 120.400 -0.221 0.000 2.355 19 D HA 0.039 4.628 4.640 -0.085 0.000 0.206 19 D C -0.345 175.420 176.300 -0.892 0.000 1.010 19 D CA 0.635 54.312 54.000 -0.538 0.000 0.875 19 D CB 0.497 40.894 40.800 -0.672 0.000 0.966 19 D HN 0.028 nan 8.370 nan 0.000 0.512 20 F N 0.130 120.061 119.950 -0.031 0.000 2.691 20 F HA 0.307 4.782 4.527 -0.086 0.000 0.371 20 F C -1.875 173.941 175.800 0.028 0.000 1.159 20 F CA -1.986 55.994 58.000 -0.033 0.000 1.174 20 F CB 1.868 40.805 39.000 -0.104 0.000 1.419 20 F HN -0.259 nan 8.300 nan 0.000 0.514 21 P HA -0.223 nan 4.420 nan 0.000 0.218 21 P C 1.978 179.350 177.300 0.120 0.000 1.146 21 P CA 1.120 64.287 63.100 0.111 0.000 0.813 21 P CB 0.327 32.060 31.700 0.055 0.000 0.778 22 I N -0.413 120.231 120.570 0.125 0.000 2.700 22 I HA -0.186 3.933 4.170 -0.085 0.000 0.261 22 I C 1.915 178.097 176.117 0.108 0.000 1.219 22 I CA 0.656 62.016 61.300 0.100 0.000 1.463 22 I CB -0.932 37.120 38.000 0.087 0.000 1.092 22 I HN -0.145 nan 8.210 nan 0.000 0.452 23 A N -0.160 122.752 122.820 0.154 0.000 2.032 23 A HA -0.231 4.038 4.320 -0.085 0.000 0.221 23 A C 2.026 179.668 177.584 0.096 0.000 1.165 23 A CA 1.620 53.751 52.037 0.158 0.000 0.645 23 A CB -0.525 18.625 19.000 0.251 0.000 0.807 23 A HN 0.507 nan 8.150 nan 0.000 0.453 24 K N -0.029 120.416 120.400 0.075 0.000 2.681 24 K HA 0.257 4.526 4.320 -0.085 0.000 0.211 24 K C 0.841 177.459 176.600 0.031 0.000 1.075 24 K CA 0.051 56.354 56.287 0.026 0.000 1.141 24 K CB 0.484 32.980 32.500 -0.008 0.000 0.896 24 K HN 0.399 nan 8.250 nan 0.000 0.470 25 G N 0.703 109.532 108.800 0.049 0.000 2.611 25 G HA2 -0.059 3.850 3.960 -0.085 0.000 0.273 25 G HA3 -0.059 3.850 3.960 -0.085 0.000 0.273 25 G C 0.434 175.361 174.900 0.044 0.000 1.305 25 G CA -0.194 44.935 45.100 0.048 0.000 1.010 25 G HN 0.126 nan 8.290 nan 0.000 0.509 26 E N -1.022 119.208 120.200 0.049 0.000 2.318 26 E HA 0.030 4.329 4.350 -0.085 0.000 0.193 26 E C 1.568 178.212 176.600 0.073 0.000 0.998 26 E CA 0.386 56.816 56.400 0.051 0.000 0.859 26 E CB 0.158 29.886 29.700 0.046 0.000 0.812 26 E HN 0.527 nan 8.360 nan 0.000 0.492 27 R N -0.020 120.536 120.500 0.094 0.000 2.782 27 R HA 0.316 4.605 4.340 -0.085 0.000 0.293 27 R C -0.454 175.947 176.300 0.168 0.000 1.333 27 R CA -0.556 55.629 56.100 0.142 0.000 1.479 27 R CB 0.377 30.768 30.300 0.153 0.000 1.306 27 R HN -0.164 nan 8.270 nan 0.000 0.654 28 Q N 0.888 120.768 119.800 0.133 0.000 2.260 28 Q HA 0.409 4.698 4.340 -0.085 0.000 0.242 28 Q C -0.421 175.664 176.000 0.141 0.000 0.932 28 Q CA -0.161 55.719 55.803 0.127 0.000 0.891 28 Q CB 2.138 30.924 28.738 0.080 0.000 1.222 28 Q HN 0.384 nan 8.270 nan 0.000 0.453 29 S N 1.906 117.683 115.700 0.128 0.000 2.638 29 S HA 0.672 5.091 4.470 -0.085 0.000 0.302 29 S C -2.356 172.200 174.600 -0.074 0.000 1.096 29 S CA -1.135 57.077 58.200 0.018 0.000 0.953 29 S CB 2.065 65.260 63.200 -0.009 0.000 1.107 29 S HN 0.457 nan 8.310 nan 0.000 0.503 30 P HA 0.506 nan 4.420 nan 0.000 0.282 30 P C -0.976 176.117 177.300 -0.345 0.000 1.287 30 P CA -0.421 62.307 63.100 -0.621 0.000 0.792 30 P CB 0.617 31.786 31.700 -0.884 0.000 1.163 31 V N -4.259 115.448 119.914 -0.345 0.000 3.160 31 V HA 0.578 4.647 4.120 -0.085 0.000 0.310 31 V C -0.904 175.103 176.094 -0.144 0.000 1.181 31 V CA -1.081 61.076 62.300 -0.239 0.000 1.047 31 V CB 1.497 33.069 31.823 -0.418 0.000 1.068 31 V HN 0.442 nan 8.190 nan 0.000 0.441 32 D N 0.753 121.065 120.400 -0.146 0.000 2.225 32 D HA 0.454 5.043 4.640 -0.085 0.000 0.248 32 D C -0.395 175.794 176.300 -0.186 0.000 1.096 32 D CA -0.248 53.680 54.000 -0.121 0.000 0.863 32 D CB 1.039 41.776 40.800 -0.105 0.000 1.156 32 D HN 0.659 nan 8.370 nan 0.000 0.450 33 I N 3.636 124.068 120.570 -0.229 0.000 2.291 33 I HA 0.117 4.236 4.170 -0.085 0.000 0.290 33 I C 0.245 176.155 176.117 -0.345 0.000 1.050 33 I CA -0.433 60.631 61.300 -0.393 0.000 1.245 33 I CB 0.864 38.432 38.000 -0.718 0.000 1.405 33 I HN 0.368 nan 8.210 nan 0.000 0.478 34 D N 5.953 126.206 120.400 -0.244 0.000 2.393 34 D HA 0.025 4.614 4.640 -0.085 0.000 0.232 34 D C 1.423 177.630 176.300 -0.155 0.000 1.192 34 D CA -0.118 53.790 54.000 -0.153 0.000 0.882 34 D CB 1.296 42.052 40.800 -0.074 0.000 1.038 34 D HN 0.666 nan 8.370 nan 0.000 0.499 35 T N 1.455 115.897 114.554 -0.187 0.000 2.849 35 T HA -0.204 4.095 4.350 -0.085 0.000 0.270 35 T C 1.409 176.037 174.700 -0.120 0.000 1.066 35 T CA 1.030 63.062 62.100 -0.113 0.000 1.130 35 T CB -0.179 68.634 68.868 -0.092 0.000 0.864 35 T HN 0.481 nan 8.240 nan 0.000 0.481 36 H N 1.314 120.405 119.070 0.035 0.000 2.548 36 H HA 0.172 4.678 4.556 -0.085 0.000 0.268 36 H C 2.039 177.378 175.328 0.018 0.000 0.975 36 H CA 1.515 57.581 56.048 0.031 0.000 1.195 36 H CB 0.092 29.865 29.762 0.018 0.000 1.397 36 H HN 0.708 nan 8.280 nan 0.000 0.572 37 T N -2.844 111.764 114.554 0.090 0.000 3.040 37 T HA 0.457 4.756 4.350 -0.085 0.000 0.266 37 T C 0.992 175.712 174.700 0.034 0.000 1.005 37 T CA -0.069 62.063 62.100 0.054 0.000 0.906 37 T CB 0.319 69.204 68.868 0.029 0.000 1.082 37 T HN 0.240 nan 8.240 nan 0.000 0.531 38 A N 1.813 124.653 122.820 0.033 0.000 2.450 38 A HA 0.590 4.859 4.320 -0.085 0.000 0.255 38 A C 0.236 177.859 177.584 0.066 0.000 1.096 38 A CA -0.429 51.640 52.037 0.053 0.000 0.778 38 A CB 0.249 19.309 19.000 0.100 0.000 1.031 38 A HN 0.276 nan 8.150 nan 0.000 0.494 39 K N 2.503 122.936 120.400 0.055 0.000 2.285 39 K HA 0.243 4.512 4.320 -0.085 0.000 0.286 39 K C -0.777 175.831 176.600 0.014 0.000 1.072 39 K CA -0.274 56.038 56.287 0.042 0.000 0.913 39 K CB -0.049 32.468 32.500 0.028 0.000 1.067 39 K HN 0.557 nan 8.250 nan 0.000 0.479 40 Y N 3.731 123.976 120.300 -0.093 0.000 2.569 40 Y HA 0.126 4.625 4.550 -0.085 0.000 0.332 40 Y C -0.442 175.401 175.900 -0.095 0.000 1.120 40 Y CA 0.160 58.168 58.100 -0.153 0.000 1.416 40 Y CB 0.462 38.832 38.460 -0.149 0.000 1.210 40 Y HN 0.619 nan 8.280 nan 0.000 0.528 41 D N 8.850 128.811 120.400 -0.732 0.000 2.441 41 D HA 0.278 4.867 4.640 -0.085 0.000 0.231 41 D C -2.158 173.687 176.300 -0.759 0.000 1.073 41 D CA -2.358 51.313 54.000 -0.548 0.000 0.850 41 D CB 1.990 42.632 40.800 -0.264 0.000 1.062 41 D HN 0.353 nan 8.370 nan 0.000 0.524 42 P HA -0.110 nan 4.420 nan 0.000 0.220 42 P C 1.159 178.346 177.300 -0.189 0.000 1.148 42 P CA 0.876 63.757 63.100 -0.364 0.000 0.803 42 P CB 0.228 31.877 31.700 -0.086 0.000 0.782 43 S N -1.702 113.906 115.700 -0.155 0.000 2.607 43 S HA 0.034 4.453 4.470 -0.085 0.000 0.224 43 S C 0.727 175.285 174.600 -0.069 0.000 0.969 43 S CA -0.002 58.149 58.200 -0.083 0.000 0.927 43 S CB -1.149 62.018 63.200 -0.055 0.000 0.772 43 S HN 0.036 nan 8.310 nan 0.000 0.533 44 L N 2.107 123.265 121.223 -0.108 0.000 2.410 44 L HA 0.323 4.611 4.340 -0.085 0.000 0.273 44 L C 0.410 177.279 176.870 -0.001 0.000 1.144 44 L CA -0.403 54.413 54.840 -0.040 0.000 0.863 44 L CB 0.522 42.532 42.059 -0.082 0.000 1.140 44 L HN 0.033 nan 8.230 nan 0.000 0.463 45 K N 5.678 126.104 120.400 0.043 0.000 2.126 45 K HA 0.323 4.592 4.320 -0.085 0.000 0.257 45 K C -2.214 174.445 176.600 0.097 0.000 1.007 45 K CA -1.324 54.987 56.287 0.041 0.000 0.928 45 K CB 0.527 33.036 32.500 0.015 0.000 1.013 45 K HN 0.222 nan 8.250 nan 0.000 0.473 46 P HA 0.048 nan 4.420 nan 0.000 0.274 46 P C -0.433 176.893 177.300 0.042 0.000 1.231 46 P CA -0.158 63.000 63.100 0.096 0.000 0.790 46 P CB 0.577 32.301 31.700 0.040 0.000 0.951 47 L N 1.247 122.486 121.223 0.027 0.000 2.461 47 L HA 0.139 4.428 4.340 -0.085 0.000 0.272 47 L C 1.086 177.879 176.870 -0.127 0.000 1.197 47 L CA 0.376 55.138 54.840 -0.130 0.000 0.836 47 L CB 0.484 42.412 42.059 -0.218 0.000 1.105 47 L HN 0.430 nan 8.230 nan 0.000 0.477 48 S N 2.261 117.862 115.700 -0.166 0.000 2.669 48 S HA 0.476 4.895 4.470 -0.085 0.000 0.315 48 S C -0.734 173.730 174.600 -0.226 0.000 1.106 48 S CA -0.627 57.479 58.200 -0.156 0.000 1.107 48 S CB 0.769 63.900 63.200 -0.115 0.000 0.990 48 S HN 0.271 nan 8.310 nan 0.000 0.471 49 V N 5.013 124.759 119.914 -0.280 0.000 2.328 49 V HA 0.447 4.516 4.120 -0.085 0.000 0.278 49 V C -0.151 175.703 176.094 -0.401 0.000 1.021 49 V CA -0.635 61.383 62.300 -0.469 0.000 0.838 49 V CB 1.297 32.749 31.823 -0.618 0.000 0.999 49 V HN 0.842 nan 8.190 nan 0.000 0.447 50 S N 5.125 120.656 115.700 -0.282 0.000 2.505 50 S HA 0.453 4.872 4.470 -0.085 0.000 0.280 50 S C -0.220 174.437 174.600 0.095 0.000 1.197 50 S CA -0.414 57.729 58.200 -0.095 0.000 1.138 50 S CB 0.144 63.320 63.200 -0.040 0.000 1.010 50 S HN 0.648 nan 8.310 nan 0.000 0.480 51 Y N 1.773 122.053 120.300 -0.034 0.000 2.507 51 Y HA 0.112 4.613 4.550 -0.083 0.000 0.254 51 Y C 1.787 177.680 175.900 -0.012 0.000 1.171 51 Y CA -1.502 56.579 58.100 -0.031 0.000 1.238 51 Y CB -0.281 38.154 38.460 -0.043 0.000 1.148 51 Y HN 0.590 nan 8.280 nan 0.000 0.525 52 D N -0.672 119.807 120.400 0.132 0.000 2.221 52 D HA -0.174 4.415 4.640 -0.085 0.000 0.204 52 D C 0.821 177.162 176.300 0.069 0.000 0.982 52 D CA 1.051 55.096 54.000 0.075 0.000 0.857 52 D CB 0.119 40.942 40.800 0.039 0.000 0.934 52 D HN 0.245 nan 8.370 nan 0.000 0.475 53 Q N 0.194 120.041 119.800 0.079 0.000 2.188 53 Q HA 0.356 4.645 4.340 -0.085 0.000 0.212 53 Q C 0.043 176.097 176.000 0.090 0.000 0.846 53 Q CA -0.276 55.569 55.803 0.070 0.000 0.989 53 Q CB 0.978 29.749 28.738 0.055 0.000 1.114 53 Q HN 0.321 nan 8.270 nan 0.000 0.488 54 A N 1.055 123.938 122.820 0.106 0.000 2.520 54 A HA 0.247 4.516 4.320 -0.085 0.000 0.245 54 A C 0.068 177.794 177.584 0.236 0.000 1.072 54 A CA 0.538 52.665 52.037 0.150 0.000 0.761 54 A CB 0.194 19.243 19.000 0.081 0.000 1.004 54 A HN 0.072 nan 8.150 nan 0.000 0.499 55 T N 2.839 117.578 114.554 0.308 0.000 2.912 55 T HA 0.430 4.729 4.350 -0.085 0.000 0.326 55 T C 0.291 175.111 174.700 0.199 0.000 1.080 55 T CA -0.095 62.133 62.100 0.213 0.000 1.000 55 T CB 0.387 69.336 68.868 0.135 0.000 1.008 55 T HN 0.899 nan 8.240 nan 0.000 0.473 56 S N 3.241 118.943 115.700 0.003 0.000 2.584 56 S HA 0.538 4.957 4.470 -0.085 0.000 0.273 56 S C 0.818 175.301 174.600 -0.195 0.000 1.311 56 S CA -0.820 57.098 58.200 -0.469 0.000 1.034 56 S CB 0.942 63.845 63.200 -0.494 0.000 0.939 56 S HN 0.587 nan 8.310 nan 0.000 0.513 57 L N 0.318 121.423 121.223 -0.197 0.000 2.663 57 L HA 0.492 4.781 4.340 -0.085 0.000 0.218 57 L C 1.090 177.944 176.870 -0.027 0.000 1.043 57 L CA -0.052 54.746 54.840 -0.070 0.000 0.876 57 L CB 0.205 42.243 42.059 -0.036 0.000 1.263 57 L HN 0.710 nan 8.230 nan 0.000 0.486 58 R N 0.050 120.520 120.500 -0.050 0.000 2.710 58 R HA 0.565 4.854 4.340 -0.085 0.000 0.270 58 R C -2.063 174.182 176.300 -0.093 0.000 1.021 58 R CA -0.570 55.518 56.100 -0.021 0.000 0.889 58 R CB 2.880 33.160 30.300 -0.033 0.000 1.243 58 R HN -0.005 nan 8.270 nan 0.000 0.464 59 I N 4.936 125.426 120.570 -0.133 0.000 2.509 59 I HA 0.524 4.643 4.170 -0.085 0.000 0.293 59 I C -1.548 174.476 176.117 -0.155 0.000 1.020 59 I CA -0.969 60.176 61.300 -0.258 0.000 1.088 59 I CB 1.598 39.248 38.000 -0.584 0.000 1.267 59 I HN 0.659 nan 8.210 nan 0.000 0.430 60 L N 4.955 126.122 121.223 -0.093 0.000 2.465 60 L HA 0.650 4.939 4.340 -0.085 0.000 0.257 60 L C -1.642 175.237 176.870 0.016 0.000 0.988 60 L CA -0.835 53.977 54.840 -0.047 0.000 0.827 60 L CB 1.929 43.969 42.059 -0.032 0.000 1.397 60 L HN 0.514 nan 8.230 nan 0.000 0.410 61 N N 2.008 120.710 118.700 0.003 0.000 2.426 61 N HA 0.238 4.927 4.740 -0.085 0.000 0.257 61 N C -0.557 174.961 175.510 0.013 0.000 1.002 61 N CA -0.372 52.703 53.050 0.043 0.000 0.942 61 N CB 0.988 39.479 38.487 0.005 0.000 1.112 61 N HN 0.879 nan 8.380 nan 0.000 0.499 62 N N 2.834 121.552 118.700 0.030 0.000 2.238 62 N HA 0.211 4.900 4.740 -0.085 0.000 0.222 62 N C 0.499 175.910 175.510 -0.164 0.000 1.133 62 N CA -0.018 53.020 53.050 -0.019 0.000 0.854 62 N CB -0.086 38.435 38.487 0.058 0.000 1.041 62 N HN 0.652 nan 8.380 nan 0.000 0.510 63 G N 0.323 109.031 108.800 -0.154 0.000 2.755 63 G HA2 -0.191 3.718 3.960 -0.085 0.000 0.686 63 G HA3 -0.191 3.718 3.960 -0.085 0.000 0.686 63 G C -0.088 174.626 174.900 -0.309 0.000 1.427 63 G CA 0.289 45.204 45.100 -0.309 0.000 0.873 63 G HN 0.699 nan 8.290 nan 0.000 0.580 64 H N -1.533 117.740 119.070 0.338 0.000 4.836 64 H HA -0.071 4.472 4.556 -0.023 0.000 0.067 64 H C 1.183 176.673 175.328 0.270 0.000 0.594 64 H CA 3.072 59.353 56.048 0.388 0.000 0.978 64 H CB -1.545 28.353 29.762 0.227 0.000 0.436 64 H HN 2.419 nan 8.280 nan 0.000 0.790 65 A N 0.359 123.333 122.820 0.256 0.000 2.483 65 A HA 0.572 4.841 4.320 -0.085 0.000 0.306 65 A C -1.717 176.002 177.584 0.226 0.000 1.137 65 A CA -0.356 51.775 52.037 0.156 0.000 0.626 65 A CB 0.515 19.514 19.000 -0.003 0.000 1.352 65 A HN 0.623 nan 8.150 nan 0.000 0.508 66 F N 0.311 120.364 119.950 0.172 0.000 2.507 66 F HA 0.760 5.223 4.527 -0.105 0.000 0.325 66 F C -0.552 175.274 175.800 0.044 0.000 1.116 66 F CA -0.756 57.269 58.000 0.042 0.000 0.930 66 F CB 1.231 40.190 39.000 -0.069 0.000 1.146 66 F HN 0.501 nan 8.300 nan 0.000 0.447 67 N N 2.328 121.091 118.700 0.105 0.000 2.361 67 N HA 0.616 5.305 4.740 -0.085 0.000 0.302 67 N C -1.656 173.767 175.510 -0.145 0.000 1.074 67 N CA -1.093 51.948 53.050 -0.014 0.000 0.850 67 N CB 2.777 41.275 38.487 0.018 0.000 1.228 67 N HN 0.426 nan 8.380 nan 0.000 0.491 68 V N 1.993 121.667 119.914 -0.401 0.000 2.370 68 V HA 0.217 4.286 4.120 -0.085 0.000 0.283 68 V C -0.171 175.708 176.094 -0.359 0.000 1.023 68 V CA -0.517 61.452 62.300 -0.552 0.000 0.857 68 V CB 1.145 32.315 31.823 -1.088 0.000 0.985 68 V HN 0.667 nan 8.190 nan 0.000 0.443 69 E N 3.845 123.897 120.200 -0.247 0.000 2.248 69 E HA 0.652 4.951 4.350 -0.085 0.000 0.272 69 E C -1.398 175.074 176.600 -0.213 0.000 1.008 69 E CA -0.360 55.994 56.400 -0.077 0.000 0.856 69 E CB 1.792 31.477 29.700 -0.025 0.000 1.120 69 E HN 0.486 nan 8.360 nan 0.000 0.397 70 F N 0.300 120.272 119.950 0.037 0.000 2.593 70 F HA 0.178 4.654 4.527 -0.084 0.000 0.320 70 F C -0.024 175.818 175.800 0.071 0.000 1.060 70 F CA -1.138 56.897 58.000 0.058 0.000 0.940 70 F CB 1.388 40.416 39.000 0.047 0.000 1.268 70 F HN 0.313 nan 8.300 nan 0.000 0.475 71 D N 1.272 121.825 120.400 0.254 0.000 2.338 71 D HA 0.096 4.685 4.640 -0.085 0.000 0.255 71 D C -0.118 176.304 176.300 0.203 0.000 1.237 71 D CA -0.191 53.918 54.000 0.182 0.000 0.883 71 D CB 0.392 41.271 40.800 0.131 0.000 1.087 71 D HN 0.500 nan 8.370 nan 0.000 0.485 72 D N 1.425 121.960 120.400 0.225 0.000 2.615 72 D HA -0.035 4.554 4.640 -0.085 0.000 0.236 72 D C 0.827 177.281 176.300 0.256 0.000 1.233 72 D CA -0.226 53.929 54.000 0.259 0.000 0.829 72 D CB -0.280 40.793 40.800 0.454 0.000 1.024 72 D HN 0.224 nan 8.370 nan 0.000 0.490 73 S N -1.013 114.792 115.700 0.175 0.000 2.489 73 S HA 0.001 4.419 4.470 -0.085 0.000 0.228 73 S C 0.762 175.430 174.600 0.113 0.000 0.995 73 S CA 0.217 58.505 58.200 0.147 0.000 0.934 73 S CB -0.035 63.227 63.200 0.104 0.000 0.771 73 S HN 0.324 nan 8.310 nan 0.000 0.522 74 Q N -0.197 119.654 119.800 0.086 0.000 2.565 74 Q HA 0.345 4.634 4.340 -0.085 0.000 0.294 74 Q C -1.851 174.158 176.000 0.014 0.000 1.005 74 Q CA -0.952 54.877 55.803 0.044 0.000 0.771 74 Q CB 1.041 29.803 28.738 0.040 0.000 1.486 74 Q HN 0.020 nan 8.270 nan 0.000 0.422 75 D N 1.597 121.989 120.400 -0.014 0.000 2.662 75 D HA 0.042 4.631 4.640 -0.085 0.000 0.228 75 D C 0.228 176.529 176.300 0.002 0.000 1.093 75 D CA 0.548 54.528 54.000 -0.033 0.000 1.075 75 D CB 0.288 41.059 40.800 -0.048 0.000 1.122 75 D HN 0.289 nan 8.370 nan 0.000 0.475 76 K N 0.189 120.603 120.400 0.022 0.000 2.099 76 K HA 0.182 4.451 4.320 -0.085 0.000 0.203 76 K C 0.709 177.347 176.600 0.062 0.000 1.047 76 K CA 0.423 56.738 56.287 0.047 0.000 0.963 76 K CB 0.587 33.129 32.500 0.068 0.000 0.759 76 K HN 0.125 nan 8.250 nan 0.000 0.451 77 A N 1.852 124.704 122.820 0.053 0.000 2.340 77 A HA 0.496 4.765 4.320 -0.085 0.000 0.297 77 A C -0.564 177.111 177.584 0.152 0.000 1.195 77 A CA -0.686 51.418 52.037 0.112 0.000 0.769 77 A CB 0.813 19.735 19.000 -0.131 0.000 1.163 77 A HN 0.029 nan 8.150 nan 0.000 0.472 78 V N 0.444 120.476 119.914 0.196 0.000 3.040 78 V HA 0.914 4.983 4.120 -0.085 0.000 0.312 78 V C -1.127 175.002 176.094 0.058 0.000 1.115 78 V CA -1.034 61.339 62.300 0.122 0.000 0.998 78 V CB 1.754 33.581 31.823 0.006 0.000 1.042 78 V HN 0.961 nan 8.190 nan 0.000 0.433 79 L N 2.375 123.576 121.223 -0.036 0.000 2.362 79 L HA 0.836 5.125 4.340 -0.085 0.000 0.275 79 L C -0.339 176.432 176.870 -0.165 0.000 0.998 79 L CA 0.023 54.719 54.840 -0.239 0.000 0.820 79 L CB 1.426 43.117 42.059 -0.614 0.000 1.270 79 L HN 0.979 nan 8.230 nan 0.000 0.415 80 K N 2.556 122.852 120.400 -0.174 0.000 2.430 80 K HA 0.873 5.142 4.320 -0.085 0.000 0.268 80 K C -0.378 176.134 176.600 -0.148 0.000 1.043 80 K CA -0.621 55.599 56.287 -0.112 0.000 0.899 80 K CB 1.744 34.201 32.500 -0.071 0.000 1.472 80 K HN 0.907 nan 8.250 nan 0.000 0.451 81 G N -0.080 108.659 108.800 -0.103 0.000 2.642 81 G HA2 0.094 4.003 3.960 -0.085 0.000 0.231 81 G HA3 0.094 4.003 3.960 -0.085 0.000 0.231 81 G C 0.470 175.295 174.900 -0.124 0.000 1.338 81 G CA 0.006 45.050 45.100 -0.093 0.000 0.883 81 G HN 1.332 nan 8.290 nan 0.000 0.570 82 G N -0.907 107.847 108.800 -0.077 0.000 2.583 82 G HA2 -0.034 3.875 3.960 -0.085 0.000 0.292 82 G HA3 -0.034 3.875 3.960 -0.085 0.000 0.292 82 G C -0.478 174.417 174.900 -0.009 0.000 1.203 82 G CA 1.578 46.644 45.100 -0.057 0.000 0.987 82 G HN 1.626 nan 8.290 nan 0.000 0.554 83 P HA 0.311 nan 4.420 nan 0.000 0.262 83 P C 0.533 177.799 177.300 -0.057 0.000 1.304 83 P CA 0.068 63.160 63.100 -0.013 0.000 0.859 83 P CB 0.010 31.722 31.700 0.021 0.000 1.310 84 L N 0.115 121.273 121.223 -0.109 0.000 2.375 84 L HA 0.444 4.733 4.340 -0.085 0.000 0.271 84 L C 0.525 177.407 176.870 0.019 0.000 1.107 84 L CA -0.269 54.521 54.840 -0.084 0.000 0.806 84 L CB 0.716 42.638 42.059 -0.228 0.000 1.146 84 L HN -0.151 nan 8.230 nan 0.000 0.447 85 D N 1.315 121.780 120.400 0.108 0.000 2.492 85 D HA 0.525 5.114 4.640 -0.085 0.000 0.248 85 D C 0.013 176.370 176.300 0.095 0.000 1.101 85 D CA 0.477 54.521 54.000 0.073 0.000 0.840 85 D CB 1.982 42.812 40.800 0.050 0.000 1.209 85 D HN 0.726 nan 8.370 nan 0.000 0.524 86 G N 2.371 111.187 108.800 0.028 0.000 2.710 86 G HA2 -0.152 3.757 3.960 -0.085 0.000 0.668 86 G HA3 -0.152 3.757 3.960 -0.085 0.000 0.668 86 G C -0.516 174.381 174.900 -0.006 0.000 1.320 86 G CA -0.695 44.378 45.100 -0.045 0.000 0.860 86 G HN 0.461 nan 8.290 nan 0.000 0.538 87 T N 0.856 115.337 114.554 -0.121 0.000 2.799 87 T HA 0.603 4.902 4.350 -0.085 0.000 0.286 87 T C -0.913 173.656 174.700 -0.218 0.000 0.973 87 T CA 0.170 62.211 62.100 -0.098 0.000 1.035 87 T CB 1.032 69.817 68.868 -0.137 0.000 0.932 87 T HN 0.479 nan 8.240 nan 0.000 0.469 88 Y N 1.870 122.048 120.300 -0.204 0.000 2.328 88 Y HA 0.450 4.948 4.550 -0.087 0.000 0.336 88 Y C 0.806 176.585 175.900 -0.202 0.000 0.960 88 Y CA -1.040 56.927 58.100 -0.221 0.000 1.134 88 Y CB 1.207 39.573 38.460 -0.157 0.000 1.166 88 Y HN 0.372 nan 8.280 nan 0.000 0.464 89 R N 2.544 122.842 120.500 -0.336 0.000 2.349 89 R HA 0.390 4.678 4.340 -0.085 0.000 0.299 89 R C -0.957 175.276 176.300 -0.111 0.000 1.027 89 R CA -1.123 54.803 56.100 -0.290 0.000 0.958 89 R CB 1.173 31.119 30.300 -0.591 0.000 1.047 89 R HN 0.529 nan 8.270 nan 0.000 0.468 90 L N 4.154 125.342 121.223 -0.057 0.000 2.410 90 L HA 0.122 4.411 4.340 -0.085 0.000 0.273 90 L C 0.518 177.337 176.870 -0.085 0.000 1.144 90 L CA 0.766 55.412 54.840 -0.322 0.000 0.863 90 L CB 0.598 42.318 42.059 -0.564 0.000 1.140 90 L HN 0.791 nan 8.230 nan 0.000 0.463 91 I N 2.523 123.119 120.570 0.043 0.000 3.718 91 I HA 0.187 4.306 4.170 -0.085 0.000 0.297 91 I C -0.379 175.893 176.117 0.258 0.000 1.220 91 I CA 0.054 61.502 61.300 0.246 0.000 1.381 91 I CB 0.292 38.517 38.000 0.375 0.000 1.238 91 I HN 0.897 nan 8.210 nan 0.000 0.448 92 Q N 0.521 120.435 119.800 0.189 0.000 2.702 92 Q HA 0.377 4.666 4.340 -0.085 0.000 0.289 92 Q C -1.304 174.831 176.000 0.226 0.000 0.923 92 Q CA -0.805 55.147 55.803 0.249 0.000 0.787 92 Q CB 1.290 30.130 28.738 0.170 0.000 1.476 92 Q HN 0.155 nan 8.270 nan 0.000 0.402 93 F N -0.997 119.061 119.950 0.181 0.000 2.599 93 F HA 0.925 5.405 4.527 -0.078 0.000 0.311 93 F C -0.934 174.841 175.800 -0.042 0.000 1.076 93 F CA -0.572 57.420 58.000 -0.013 0.000 0.937 93 F CB 1.937 40.902 39.000 -0.058 0.000 1.282 93 F HN 0.879 nan 8.300 nan 0.000 0.460 94 H N -0.282 118.853 119.070 0.107 0.000 2.933 94 H HA 0.648 5.156 4.556 -0.080 0.000 0.310 94 H C -2.232 172.905 175.328 -0.317 0.000 1.351 94 H CA -1.109 54.855 56.048 -0.140 0.000 1.137 94 H CB 1.815 31.510 29.762 -0.112 0.000 1.853 94 H HN 0.656 nan 8.280 nan 0.000 0.539 95 F N -0.312 119.549 119.950 -0.149 0.000 2.631 95 F HA 0.502 4.974 4.527 -0.092 0.000 0.328 95 F C 0.114 175.929 175.800 0.026 0.000 1.067 95 F CA -0.643 57.368 58.000 0.018 0.000 0.969 95 F CB 1.901 40.992 39.000 0.152 0.000 1.332 95 F HN 0.422 nan 8.300 nan 0.000 0.490 96 H N -0.071 119.342 119.070 0.572 0.000 2.679 96 H HA 0.362 4.870 4.556 -0.080 0.000 0.360 96 H C -1.536 174.136 175.328 0.575 0.000 1.105 96 H CA -0.912 55.349 56.048 0.355 0.000 1.196 96 H CB 2.199 32.123 29.762 0.270 0.000 1.636 96 H HN 0.808 nan 8.280 nan 0.000 0.531 97 W N 1.492 123.040 121.300 0.412 0.000 3.018 97 W HA 0.694 5.293 4.660 -0.102 0.000 0.352 97 W C -0.876 175.859 176.519 0.361 0.000 1.230 97 W CA -1.293 56.259 57.345 0.344 0.000 1.162 97 W CB 0.566 30.254 29.460 0.380 0.000 1.483 97 W HN 0.705 nan 8.180 nan 0.000 0.584 98 G N -0.302 108.798 108.800 0.499 0.000 2.667 98 G HA2 0.435 4.344 3.960 -0.085 0.000 0.310 98 G HA3 0.435 4.344 3.960 -0.085 0.000 0.310 98 G C 0.176 175.314 174.900 0.397 0.000 1.259 98 G CA -0.444 44.908 45.100 0.420 0.000 1.019 98 G HN 0.931 nan 8.290 nan 0.000 0.496 99 S N -1.450 114.440 115.700 0.317 0.000 2.496 99 S HA 0.276 4.694 4.470 -0.085 0.000 0.224 99 S C 0.658 175.369 174.600 0.184 0.000 0.996 99 S CA 0.134 58.480 58.200 0.243 0.000 0.927 99 S CB -0.295 63.028 63.200 0.205 0.000 0.774 99 S HN 0.307 nan 8.310 nan 0.000 0.524 100 L N 0.689 122.015 121.223 0.172 0.000 2.376 100 L HA 0.481 4.770 4.340 -0.085 0.000 0.258 100 L C -0.067 176.859 176.870 0.093 0.000 1.013 100 L CA -0.917 53.991 54.840 0.112 0.000 0.822 100 L CB 1.622 43.737 42.059 0.094 0.000 1.388 100 L HN -0.186 nan 8.230 nan 0.000 0.413 101 D N 1.311 121.745 120.400 0.058 0.000 2.263 101 D HA -0.096 4.493 4.640 -0.085 0.000 0.208 101 D C 1.723 178.033 176.300 0.016 0.000 0.971 101 D CA 1.355 55.379 54.000 0.040 0.000 0.867 101 D CB 0.081 40.893 40.800 0.020 0.000 0.929 101 D HN 0.815 nan 8.370 nan 0.000 0.492 102 G N -0.082 108.720 108.800 0.003 0.000 2.920 102 G HA2 -0.016 3.893 3.960 -0.085 0.000 0.208 102 G HA3 -0.016 3.893 3.960 -0.085 0.000 0.208 102 G C 0.411 175.266 174.900 -0.075 0.000 1.159 102 G CA -0.011 45.066 45.100 -0.040 0.000 0.784 102 G HN 0.364 nan 8.290 nan 0.000 0.535 103 Q N -3.272 116.492 119.800 -0.061 0.000 2.534 103 Q HA 0.624 4.912 4.340 -0.085 0.000 0.290 103 Q C 0.079 175.957 176.000 -0.203 0.000 0.991 103 Q CA -0.560 55.120 55.803 -0.206 0.000 0.783 103 Q CB 1.630 30.288 28.738 -0.133 0.000 1.470 103 Q HN 0.311 nan 8.270 nan 0.000 0.406 104 G N 0.629 109.085 108.800 -0.573 0.000 3.505 104 G HA2 -0.153 3.756 3.960 -0.085 0.000 0.210 104 G HA3 -0.153 3.756 3.960 -0.085 0.000 0.210 104 G C 0.057 174.818 174.900 -0.231 0.000 1.047 104 G CA 0.074 44.983 45.100 -0.317 0.000 0.884 104 G HN 1.094 nan 8.290 nan 0.000 0.434 105 S N 0.636 116.268 115.700 -0.114 0.000 2.593 105 S HA 0.555 4.974 4.470 -0.085 0.000 0.269 105 S C 0.835 175.435 174.600 -0.001 0.000 1.334 105 S CA 0.648 58.926 58.200 0.130 0.000 1.015 105 S CB 2.015 65.459 63.200 0.407 0.000 0.912 105 S HN 0.389 nan 8.310 nan 0.000 0.541 106 E N 0.685 120.971 120.200 0.145 0.000 2.079 106 E HA 0.030 4.329 4.350 -0.085 0.000 0.191 106 E C -0.063 176.522 176.600 -0.024 0.000 0.961 106 E CA 0.532 56.969 56.400 0.061 0.000 0.823 106 E CB -0.149 29.538 29.700 -0.021 0.000 0.789 106 E HN 0.769 nan 8.360 nan 0.000 0.459 107 H N 0.520 119.691 119.070 0.168 0.000 2.615 107 H HA 0.157 4.661 4.556 -0.085 0.000 0.363 107 H C 0.035 175.511 175.328 0.248 0.000 1.148 107 H CA 0.370 56.521 56.048 0.172 0.000 1.401 107 H CB 1.044 30.945 29.762 0.233 0.000 1.461 107 H HN 0.016 nan 8.280 nan 0.000 0.588 108 T N -1.080 113.590 114.554 0.193 0.000 2.916 108 T HA 0.607 4.906 4.350 -0.085 0.000 0.292 108 T C -0.908 173.756 174.700 -0.059 0.000 1.055 108 T CA -1.014 61.098 62.100 0.020 0.000 1.009 108 T CB 1.256 70.090 68.868 -0.057 0.000 1.118 108 T HN 0.271 nan 8.240 nan 0.000 0.497 109 V N 2.259 122.083 119.914 -0.150 0.000 2.376 109 V HA 0.372 4.441 4.120 -0.085 0.000 0.287 109 V C -0.551 175.450 176.094 -0.154 0.000 1.015 109 V CA -0.629 61.554 62.300 -0.195 0.000 0.834 109 V CB 0.741 32.477 31.823 -0.146 0.000 1.001 109 V HN 1.110 nan 8.190 nan 0.000 0.428 110 D N 4.578 124.888 120.400 -0.150 0.000 2.723 110 D HA -0.176 4.412 4.640 -0.085 0.000 0.236 110 D C 1.017 177.262 176.300 -0.091 0.000 1.138 110 D CA 1.009 54.949 54.000 -0.099 0.000 0.676 110 D CB -0.521 40.235 40.800 -0.072 0.000 1.069 110 D HN 0.875 nan 8.370 nan 0.000 0.430 111 K N -2.848 117.492 120.400 -0.100 0.000 3.547 111 K HA -0.271 3.997 4.320 -0.085 0.000 0.309 111 K C 0.555 177.081 176.600 -0.123 0.000 1.324 111 K CA 1.305 57.536 56.287 -0.093 0.000 0.988 111 K CB -1.316 31.144 32.500 -0.068 0.000 1.261 111 K HN 0.548 nan 8.250 nan 0.000 0.444 112 K N 2.512 122.812 120.400 -0.166 0.000 2.312 112 K HA 0.155 4.424 4.320 -0.085 0.000 0.287 112 K C -0.388 176.031 176.600 -0.302 0.000 1.062 112 K CA -0.118 56.018 56.287 -0.252 0.000 0.934 112 K CB 0.591 32.894 32.500 -0.329 0.000 1.027 112 K HN -0.013 nan 8.250 nan 0.000 0.478 113 K N 3.356 123.585 120.400 -0.284 0.000 2.143 113 K HA 0.190 4.459 4.320 -0.085 0.000 0.272 113 K C -0.757 175.661 176.600 -0.302 0.000 1.001 113 K CA -0.595 55.546 56.287 -0.243 0.000 0.915 113 K CB 0.869 33.210 32.500 -0.264 0.000 1.047 113 K HN 0.391 nan 8.250 nan 0.000 0.458 114 Y N -0.233 119.985 120.300 -0.137 0.000 2.565 114 Y HA 0.219 4.718 4.550 -0.086 0.000 0.325 114 Y C 1.409 177.305 175.900 -0.006 0.000 1.221 114 Y CA -0.210 57.858 58.100 -0.053 0.000 1.316 114 Y CB 1.098 39.573 38.460 0.025 0.000 1.404 114 Y HN 0.736 nan 8.280 nan 0.000 0.527 115 A N 0.608 123.566 122.820 0.231 0.000 1.969 115 A HA 0.355 4.624 4.320 -0.085 0.000 0.218 115 A C 0.746 178.470 177.584 0.233 0.000 1.169 115 A CA 1.693 53.827 52.037 0.162 0.000 0.635 115 A CB -0.564 18.510 19.000 0.123 0.000 0.810 115 A HN 0.740 nan 8.150 nan 0.000 0.445 116 A N -1.824 121.184 122.820 0.313 0.000 2.564 116 A HA 0.665 4.934 4.320 -0.085 0.000 0.291 116 A C -1.072 176.764 177.584 0.420 0.000 1.102 116 A CA -0.183 52.102 52.037 0.414 0.000 0.660 116 A CB 0.697 19.991 19.000 0.489 0.000 1.283 116 A HN 0.223 nan 8.150 nan 0.000 0.430 117 E N -0.089 120.369 120.200 0.430 0.000 2.278 117 E HA 0.503 4.802 4.350 -0.085 0.000 0.272 117 E C -2.025 174.634 176.600 0.099 0.000 0.890 117 E CA -0.636 55.912 56.400 0.247 0.000 0.770 117 E CB 1.761 31.577 29.700 0.193 0.000 1.212 117 E HN 0.765 nan 8.360 nan 0.000 0.415 118 L N 4.616 125.817 121.223 -0.036 0.000 2.289 118 L HA 0.428 4.717 4.340 -0.085 0.000 0.285 118 L C -1.462 175.299 176.870 -0.181 0.000 1.049 118 L CA -0.041 54.581 54.840 -0.362 0.000 0.804 118 L CB 0.929 42.761 42.059 -0.378 0.000 1.195 118 L HN 0.627 nan 8.230 nan 0.000 0.428 119 H N 5.551 124.433 119.070 -0.314 0.000 2.646 119 H HA 0.464 4.968 4.556 -0.087 0.000 0.328 119 H C -1.060 174.122 175.328 -0.243 0.000 0.998 119 H CA -0.828 55.093 56.048 -0.212 0.000 1.225 119 H CB 1.393 31.022 29.762 -0.222 0.000 1.457 119 H HN 0.497 nan 8.280 nan 0.000 0.505 120 L N 4.652 125.894 121.223 0.032 0.000 2.264 120 L HA 0.260 4.549 4.340 -0.085 0.000 0.287 120 L C -0.433 176.414 176.870 -0.038 0.000 1.039 120 L CA -0.701 54.146 54.840 0.012 0.000 0.829 120 L CB 1.116 43.218 42.059 0.073 0.000 1.211 120 L HN 0.371 nan 8.230 nan 0.000 0.427 121 V N 2.856 122.714 119.914 -0.093 0.000 2.432 121 V HA 0.340 4.409 4.120 -0.085 0.000 0.275 121 V C -0.404 175.582 176.094 -0.180 0.000 1.043 121 V CA -0.581 61.695 62.300 -0.039 0.000 0.925 121 V CB 0.715 32.600 31.823 0.103 0.000 0.985 121 V HN 0.625 nan 8.190 nan 0.000 0.466 122 H N 3.330 122.450 119.070 0.083 0.000 2.747 122 H HA 0.669 5.176 4.556 -0.083 0.000 0.371 122 H C -0.736 174.775 175.328 0.306 0.000 1.161 122 H CA -0.723 55.409 56.048 0.140 0.000 1.167 122 H CB 1.642 31.451 29.762 0.077 0.000 1.732 122 H HN 0.789 nan 8.280 nan 0.000 0.544 123 W N 0.974 122.443 121.300 0.283 0.000 2.761 123 W HA 0.440 5.049 4.660 -0.085 0.000 0.340 123 W C -0.804 175.712 176.519 -0.004 0.000 1.072 123 W CA -0.901 56.559 57.345 0.191 0.000 1.215 123 W CB 1.036 30.557 29.460 0.101 0.000 1.420 123 W HN 0.444 nan 8.180 nan 0.000 0.519 124 N N 3.105 121.768 118.700 -0.061 0.000 2.438 124 N HA 0.008 4.697 4.740 -0.085 0.000 0.267 124 N C 0.653 176.001 175.510 -0.270 0.000 1.222 124 N CA 0.557 53.207 53.050 -0.667 0.000 0.930 124 N CB 0.896 39.072 38.487 -0.519 0.000 1.083 124 N HN 0.530 nan 8.380 nan 0.000 0.476 128 Y N 1.962 122.318 120.300 0.093 0.000 2.490 128 Y HA 0.313 4.812 4.550 -0.085 0.000 0.281 128 Y C 1.899 177.875 175.900 0.126 0.000 1.174 128 Y CA 0.880 59.042 58.100 0.104 0.000 1.295 128 Y CB 0.628 39.144 38.460 0.093 0.000 1.062 128 Y HN 0.519 nan 8.280 nan 0.000 0.522 129 G N 0.667 109.657 108.800 0.316 0.000 3.078 129 G HA2 -0.374 3.535 3.960 -0.085 0.000 0.227 129 G HA3 -0.374 3.535 3.960 -0.085 0.000 0.227 129 G C -0.006 174.993 174.900 0.165 0.000 1.306 129 G CA 0.744 45.991 45.100 0.245 0.000 0.841 129 G HN 0.534 nan 8.290 nan 0.000 0.530 130 D N -1.714 118.624 120.400 -0.104 0.000 2.583 130 D HA 0.596 5.184 4.640 -0.085 0.000 0.248 130 D C 0.979 176.800 176.300 -0.798 0.000 1.209 130 D CA -0.106 53.538 54.000 -0.592 0.000 0.848 130 D CB 1.215 41.836 40.800 -0.299 0.000 1.431 130 D HN 0.430 nan 8.370 nan 0.000 0.436 131 V N 1.104 120.344 119.914 -1.123 0.000 2.490 131 V HA -0.040 4.028 4.120 -0.085 0.000 0.250 131 V C 2.423 178.316 176.094 -0.336 0.000 1.061 131 V CA 2.145 63.983 62.300 -0.771 0.000 1.064 131 V CB -1.101 30.307 31.823 -0.692 0.000 0.670 131 V HN 0.833 nan 8.190 nan 0.000 0.461 132 G N 0.248 108.880 108.800 -0.279 0.000 2.442 132 G HA2 -0.214 3.695 3.960 -0.085 0.000 0.219 132 G HA3 -0.214 3.695 3.960 -0.085 0.000 0.219 132 G C 1.665 176.484 174.900 -0.134 0.000 1.141 132 G CA 0.657 45.659 45.100 -0.163 0.000 0.763 132 G HN 0.415 nan 8.290 nan 0.000 0.554 133 K N 0.902 121.224 120.400 -0.131 0.000 2.116 133 K HA 0.195 4.464 4.320 -0.085 0.000 0.203 133 K C 2.867 179.352 176.600 -0.192 0.000 1.052 133 K CA 0.982 57.203 56.287 -0.110 0.000 0.952 133 K CB -0.868 31.618 32.500 -0.023 0.000 0.729 133 K HN 0.238 nan 8.250 nan 0.000 0.446 134 A N 1.825 124.575 122.820 -0.117 0.000 1.917 134 A HA -0.158 4.111 4.320 -0.085 0.000 0.219 134 A C 2.299 179.801 177.584 -0.137 0.000 1.182 134 A CA 2.240 54.225 52.037 -0.086 0.000 0.633 134 A CB -0.968 18.157 19.000 0.207 0.000 0.819 134 A HN 0.166 nan 8.150 nan 0.000 0.448 135 V N -2.753 117.101 119.914 -0.099 0.000 3.241 135 V HA -0.142 3.927 4.120 -0.085 0.000 0.269 135 V C 1.475 177.509 176.094 -0.100 0.000 1.151 135 V CA 1.866 64.120 62.300 -0.076 0.000 1.158 135 V CB -1.047 30.739 31.823 -0.062 0.000 0.764 135 V HN 0.633 nan 8.190 nan 0.000 0.508 136 Q N 0.080 119.788 119.800 -0.153 0.000 2.246 136 Q HA 0.249 4.538 4.340 -0.085 0.000 0.202 136 Q C -0.068 175.822 176.000 -0.183 0.000 0.883 136 Q CA 0.013 55.732 55.803 -0.139 0.000 0.952 136 Q CB 0.369 29.031 28.738 -0.128 0.000 1.078 136 Q HN 0.646 nan 8.270 nan 0.000 0.493 137 Q N 0.123 119.776 119.800 -0.245 0.000 2.377 137 Q HA 0.224 4.513 4.340 -0.085 0.000 0.271 137 Q C -1.978 173.970 176.000 -0.086 0.000 1.077 137 Q CA -2.142 53.513 55.803 -0.247 0.000 0.820 137 Q CB 1.480 29.843 28.738 -0.626 0.000 1.347 137 Q HN -0.092 nan 8.270 nan 0.000 0.444 138 P HA -0.122 nan 4.420 nan 0.000 0.222 138 P C 0.087 177.430 177.300 0.071 0.000 1.147 138 P CA 1.276 64.396 63.100 0.033 0.000 0.790 138 P CB 0.428 32.155 31.700 0.044 0.000 0.780 139 D N -1.632 118.842 120.400 0.123 0.000 2.623 139 D HA 0.132 4.721 4.640 -0.085 0.000 0.252 139 D C 1.575 178.072 176.300 0.328 0.000 1.294 139 D CA -0.443 53.682 54.000 0.209 0.000 0.824 139 D CB -0.914 40.023 40.800 0.230 0.000 1.070 139 D HN -0.001 nan 8.370 nan 0.000 0.487 140 G N 0.411 109.336 108.800 0.208 0.000 2.408 140 G HA2 0.062 3.971 3.960 -0.085 0.000 0.217 140 G HA3 0.062 3.971 3.960 -0.085 0.000 0.217 140 G C 0.691 175.801 174.900 0.351 0.000 1.150 140 G CA 0.425 45.669 45.100 0.240 0.000 0.776 140 G HN 0.294 nan 8.290 nan 0.000 0.542 141 L N -0.456 120.930 121.223 0.273 0.000 2.323 141 L HA 0.748 5.037 4.340 -0.085 0.000 0.265 141 L C -0.608 176.301 176.870 0.064 0.000 1.012 141 L CA -1.144 53.847 54.840 0.253 0.000 0.820 141 L CB 2.444 44.551 42.059 0.079 0.000 1.334 141 L HN 0.040 nan 8.230 nan 0.000 0.427 142 A N 1.793 124.579 122.820 -0.057 0.000 2.385 142 A HA 0.724 4.993 4.320 -0.085 0.000 0.290 142 A C -1.156 176.266 177.584 -0.270 0.000 1.094 142 A CA -0.419 51.378 52.037 -0.400 0.000 0.729 142 A CB 1.505 19.987 19.000 -0.864 0.000 1.194 142 A HN 0.331 nan 8.150 nan 0.000 0.442 143 V N 3.235 122.841 119.914 -0.514 0.000 2.417 143 V HA 0.397 4.466 4.120 -0.085 0.000 0.291 143 V C -0.480 175.425 176.094 -0.316 0.000 1.024 143 V CA -0.524 61.490 62.300 -0.477 0.000 0.861 143 V CB 1.432 32.609 31.823 -1.077 0.000 0.985 143 V HN 0.806 nan 8.190 nan 0.000 0.436 144 L N 5.059 126.245 121.223 -0.060 0.000 2.261 144 L HA 0.751 5.040 4.340 -0.085 0.000 0.289 144 L C 0.640 177.567 176.870 0.095 0.000 1.059 144 L CA 0.475 55.311 54.840 -0.008 0.000 0.816 144 L CB 0.714 42.791 42.059 0.030 0.000 1.191 144 L HN 0.729 nan 8.230 nan 0.000 0.431 145 G N 6.464 115.356 108.800 0.154 0.000 2.343 145 G HA2 0.619 4.528 3.960 -0.085 0.000 0.319 145 G HA3 0.619 4.528 3.960 -0.085 0.000 0.319 145 G C -0.831 174.021 174.900 -0.080 0.000 1.126 145 G CA -0.436 44.783 45.100 0.200 0.000 0.889 145 G HN 0.577 nan 8.290 nan 0.000 0.457 146 I N 1.601 122.097 120.570 -0.123 0.000 2.466 146 I HA 0.333 4.452 4.170 -0.085 0.000 0.289 146 I C -0.805 175.194 176.117 -0.198 0.000 1.026 146 I CA -0.689 60.507 61.300 -0.175 0.000 1.078 146 I CB 2.119 40.088 38.000 -0.051 0.000 1.249 146 I HN 0.249 nan 8.210 nan 0.000 0.429 147 F N 5.753 125.672 119.950 -0.051 0.000 2.389 147 F HA 0.430 4.906 4.527 -0.085 0.000 0.337 147 F C -0.089 175.646 175.800 -0.109 0.000 1.112 147 F CA -0.468 57.420 58.000 -0.186 0.000 1.192 147 F CB 0.701 39.242 39.000 -0.765 0.000 1.185 147 F HN 0.145 nan 8.300 nan 0.000 0.552 148 L N 3.100 124.460 121.223 0.228 0.000 2.333 148 L HA 0.450 4.739 4.340 -0.085 0.000 0.280 148 L C -0.421 176.596 176.870 0.245 0.000 1.004 148 L CA -0.744 54.219 54.840 0.206 0.000 0.820 148 L CB 1.742 43.940 42.059 0.232 0.000 1.247 148 L HN 0.597 nan 8.230 nan 0.000 0.416 149 K N 2.028 122.555 120.400 0.213 0.000 2.318 149 K HA 0.788 5.056 4.320 -0.085 0.000 0.249 149 K C -1.140 175.527 176.600 0.113 0.000 0.942 149 K CA -0.901 55.526 56.287 0.233 0.000 0.808 149 K CB 2.029 34.711 32.500 0.303 0.000 1.189 149 K HN 0.160 nan 8.250 nan 0.000 0.428 150 V N 2.251 122.209 119.914 0.074 0.000 2.508 150 V HA 0.423 4.492 4.120 -0.085 0.000 0.281 150 V C 0.661 176.771 176.094 0.027 0.000 1.041 150 V CA 0.921 63.237 62.300 0.026 0.000 1.016 150 V CB 0.284 32.110 31.823 0.006 0.000 0.984 150 V HN 1.107 nan 8.190 nan 0.000 0.478 151 G N 3.750 112.559 108.800 0.016 0.000 3.074 151 G HA2 0.211 4.120 3.960 -0.085 0.000 0.127 151 G HA3 0.211 4.120 3.960 -0.085 0.000 0.127 151 G C -0.263 174.642 174.900 0.008 0.000 1.216 151 G CA -0.057 45.052 45.100 0.016 0.000 1.390 151 G HN 0.561 nan 8.290 nan 0.000 0.676 152 S N 0.715 116.423 115.700 0.014 0.000 2.617 152 S HA 0.645 5.064 4.470 -0.085 0.000 0.269 152 S C 0.593 175.199 174.600 0.009 0.000 1.292 152 S CA 0.206 58.412 58.200 0.011 0.000 1.010 152 S CB 1.375 64.584 63.200 0.015 0.000 0.944 152 S HN 1.186 nan 8.310 nan 0.000 0.536 153 A N 1.604 124.428 122.820 0.006 0.000 2.407 153 A HA 0.435 4.704 4.320 -0.085 0.000 0.248 153 A C 0.115 177.714 177.584 0.025 0.000 1.082 153 A CA -0.163 51.878 52.037 0.007 0.000 0.785 153 A CB 0.021 19.024 19.000 0.006 0.000 1.020 153 A HN 0.562 nan 8.150 nan 0.000 0.489 154 K N 2.876 123.298 120.400 0.037 0.000 2.281 154 K HA 0.463 4.732 4.320 -0.085 0.000 0.272 154 K C -2.298 174.351 176.600 0.080 0.000 1.048 154 K CA -2.195 54.130 56.287 0.064 0.000 0.898 154 K CB 1.154 33.708 32.500 0.089 0.000 1.128 154 K HN 0.285 nan 8.250 nan 0.000 0.460 155 P HA -0.139 nan 4.420 nan 0.000 0.215 155 P C 0.915 178.286 177.300 0.119 0.000 1.157 155 P CA 1.350 64.496 63.100 0.077 0.000 0.874 155 P CB 0.204 31.937 31.700 0.055 0.000 0.790 156 G N -0.798 108.078 108.800 0.128 0.000 2.535 156 G HA2 -0.208 3.701 3.960 -0.085 0.000 0.218 156 G HA3 -0.208 3.701 3.960 -0.085 0.000 0.218 156 G C 1.324 176.442 174.900 0.363 0.000 1.122 156 G CA 0.287 45.496 45.100 0.182 0.000 0.769 156 G HN 0.235 nan 8.290 nan 0.000 0.549 157 L N -0.435 120.969 121.223 0.301 0.000 2.416 157 L HA 0.297 4.586 4.340 -0.085 0.000 0.216 157 L C 2.522 179.556 176.870 0.273 0.000 1.098 157 L CA 1.054 56.100 54.840 0.342 0.000 0.840 157 L CB -0.045 42.161 42.059 0.246 0.000 0.981 157 L HN 0.174 nan 8.230 nan 0.000 0.462 158 Q N 0.493 120.416 119.800 0.206 0.000 2.135 158 Q HA -0.284 4.004 4.340 -0.085 0.000 0.204 158 Q C 2.248 178.355 176.000 0.178 0.000 0.981 158 Q CA 2.068 57.960 55.803 0.148 0.000 0.856 158 Q CB -0.257 28.544 28.738 0.106 0.000 0.902 158 Q HN 0.507 nan 8.270 nan 0.000 0.425 159 K N -1.038 119.528 120.400 0.277 0.000 2.152 159 K HA -0.122 4.147 4.320 -0.085 0.000 0.206 159 K C 1.707 178.510 176.600 0.339 0.000 1.048 159 K CA 1.369 57.847 56.287 0.320 0.000 0.933 159 K CB 0.046 32.805 32.500 0.432 0.000 0.721 159 K HN 0.150 nan 8.250 nan 0.000 0.447 160 V N 0.312 120.387 119.914 0.268 0.000 2.323 160 V HA -0.192 3.877 4.120 -0.085 0.000 0.244 160 V C 2.258 178.283 176.094 -0.115 0.000 1.041 160 V CA 1.282 63.585 62.300 0.004 0.000 1.025 160 V CB -0.059 31.809 31.823 0.074 0.000 0.656 160 V HN 0.126 nan 8.190 nan 0.000 0.451 161 V N 0.398 120.312 119.914 0.001 0.000 2.332 161 V HA -0.277 3.792 4.120 -0.085 0.000 0.248 161 V C 2.290 178.339 176.094 -0.075 0.000 1.055 161 V CA 2.258 64.534 62.300 -0.040 0.000 1.038 161 V CB -0.703 31.128 31.823 0.013 0.000 0.651 161 V HN 0.568 nan 8.190 nan 0.000 0.450 162 D N -0.546 119.844 120.400 -0.016 0.000 2.178 162 D HA -0.124 4.465 4.640 -0.085 0.000 0.201 162 D C 1.949 178.223 176.300 -0.044 0.000 0.980 162 D CA 1.176 55.169 54.000 -0.013 0.000 0.842 162 D CB -0.098 40.724 40.800 0.036 0.000 0.948 162 D HN 0.373 nan 8.370 nan 0.000 0.472 163 V N 0.701 120.571 119.914 -0.073 0.000 3.406 163 V HA -0.020 4.049 4.120 -0.085 0.000 0.263 163 V C 2.138 178.095 176.094 -0.228 0.000 1.172 163 V CA 0.326 62.555 62.300 -0.118 0.000 1.140 163 V CB -0.180 31.578 31.823 -0.108 0.000 0.784 163 V HN 0.145 nan 8.190 nan 0.000 0.467 164 L N -0.368 120.675 121.223 -0.300 0.000 2.127 164 L HA -0.185 4.104 4.340 -0.085 0.000 0.211 164 L C 2.253 178.986 176.870 -0.228 0.000 1.089 164 L CA 1.690 56.309 54.840 -0.368 0.000 0.757 164 L CB -0.726 41.079 42.059 -0.424 0.000 0.899 164 L HN 0.331 nan 8.230 nan 0.000 0.434 165 D N -0.181 120.126 120.400 -0.154 0.000 2.178 165 D HA -0.140 4.449 4.640 -0.085 0.000 0.201 165 D C 2.308 178.551 176.300 -0.094 0.000 0.980 165 D CA 1.687 55.624 54.000 -0.104 0.000 0.842 165 D CB 0.044 40.800 40.800 -0.073 0.000 0.948 165 D HN 0.386 nan 8.370 nan 0.000 0.472 166 S N 0.056 115.695 115.700 -0.102 0.000 2.562 166 S HA -0.031 4.388 4.470 -0.085 0.000 0.221 166 S C 1.479 176.022 174.600 -0.095 0.000 0.975 166 S CA -0.097 58.053 58.200 -0.083 0.000 0.918 166 S CB -0.424 62.735 63.200 -0.068 0.000 0.772 166 S HN 0.453 nan 8.310 nan 0.000 0.531 167 I N -2.483 118.009 120.570 -0.130 0.000 3.083 167 I HA 0.503 4.622 4.170 -0.085 0.000 0.336 167 I C 0.978 177.028 176.117 -0.112 0.000 1.497 167 I CA -0.748 60.478 61.300 -0.123 0.000 0.936 167 I CB 0.492 38.395 38.000 -0.161 0.000 1.671 167 I HN -0.061 nan 8.210 nan 0.000 0.535 168 K N 1.670 122.015 120.400 -0.092 0.000 2.097 168 K HA -0.042 4.227 4.320 -0.085 0.000 0.206 168 K C 0.728 177.301 176.600 -0.045 0.000 1.049 168 K CA 1.846 58.090 56.287 -0.072 0.000 0.933 168 K CB 0.098 32.564 32.500 -0.057 0.000 0.717 168 K HN 0.699 nan 8.250 nan 0.000 0.442 169 T N -1.400 113.129 114.554 -0.041 0.000 2.940 169 T HA 0.236 4.535 4.350 -0.085 0.000 0.288 169 T C -0.559 174.121 174.700 -0.034 0.000 1.033 169 T CA -1.088 60.995 62.100 -0.029 0.000 1.033 169 T CB 1.878 70.730 68.868 -0.027 0.000 1.079 169 T HN 0.053 nan 8.240 nan 0.000 0.496 170 K N 0.187 120.567 120.400 -0.034 0.000 2.511 170 K HA 0.286 4.555 4.320 -0.085 0.000 0.280 170 K C 1.409 177.971 176.600 -0.063 0.000 1.008 170 K CA 1.343 57.595 56.287 -0.058 0.000 1.050 170 K CB -0.648 31.798 32.500 -0.090 0.000 0.889 170 K HN 1.108 nan 8.250 nan 0.000 0.484 171 G N 3.018 111.781 108.800 -0.061 0.000 2.213 171 G HA2 -0.203 3.706 3.960 -0.085 0.000 0.236 171 G HA3 -0.203 3.706 3.960 -0.085 0.000 0.236 171 G C -0.253 174.619 174.900 -0.046 0.000 0.991 171 G CA -0.135 44.932 45.100 -0.056 0.000 0.629 171 G HN 0.543 nan 8.290 nan 0.000 0.517 172 K N 1.375 121.747 120.400 -0.047 0.000 2.237 172 K HA 0.613 4.881 4.320 -0.085 0.000 0.270 172 K C 0.472 177.040 176.600 -0.053 0.000 1.015 172 K CA 0.618 56.875 56.287 -0.049 0.000 0.949 172 K CB 1.487 33.954 32.500 -0.054 0.000 0.976 172 K HN 0.856 nan 8.250 nan 0.000 0.472 173 S N -0.524 115.144 115.700 -0.053 0.000 2.579 173 S HA 0.850 5.269 4.470 -0.085 0.000 0.272 173 S C -1.275 173.293 174.600 -0.055 0.000 1.141 173 S CA -0.979 57.186 58.200 -0.058 0.000 0.843 173 S CB 2.159 65.333 63.200 -0.043 0.000 1.122 173 S HN 0.629 nan 8.310 nan 0.000 0.468 174 A N 1.017 123.802 122.820 -0.059 0.000 2.515 174 A HA 0.712 4.981 4.320 -0.085 0.000 0.298 174 A C -1.389 176.201 177.584 0.009 0.000 1.059 174 A CA -0.840 51.179 52.037 -0.030 0.000 0.698 174 A CB 0.992 19.966 19.000 -0.043 0.000 1.289 174 A HN 0.801 nan 8.150 nan 0.000 0.404 175 D N 0.458 120.880 120.400 0.035 0.000 2.424 175 D HA 0.333 4.921 4.640 -0.085 0.000 0.244 175 D C -1.240 175.156 176.300 0.159 0.000 1.134 175 D CA 1.200 55.235 54.000 0.059 0.000 0.881 175 D CB 0.767 41.586 40.800 0.031 0.000 1.191 175 D HN 0.320 nan 8.370 nan 0.000 0.445 176 F N 1.865 121.765 119.950 -0.082 0.000 2.872 176 F HA 0.085 4.568 4.527 -0.074 0.000 0.363 176 F C -0.108 175.649 175.800 -0.072 0.000 1.357 176 F CA -0.560 57.388 58.000 -0.087 0.000 1.174 176 F CB 0.463 39.370 39.000 -0.154 0.000 1.860 176 F HN 0.085 nan 8.300 nan 0.000 0.615 177 T N -1.251 113.211 114.554 -0.154 0.000 2.902 177 T HA 0.349 4.648 4.350 -0.085 0.000 0.280 177 T C 0.424 175.012 174.700 -0.185 0.000 0.992 177 T CA -0.344 61.676 62.100 -0.134 0.000 1.015 177 T CB 1.200 70.030 68.868 -0.064 0.000 1.044 177 T HN 0.463 nan 8.240 nan 0.000 0.520 178 N N -1.304 117.341 118.700 -0.091 0.000 2.725 178 N HA -0.184 4.505 4.740 -0.085 0.000 0.249 178 N C -0.966 174.510 175.510 -0.057 0.000 1.103 178 N CA 0.527 53.541 53.050 -0.059 0.000 0.707 178 N CB -1.757 36.695 38.487 -0.059 0.000 1.043 178 N HN 0.636 nan 8.380 nan 0.000 0.553 179 F N 1.403 121.231 119.950 -0.204 0.000 2.394 179 F HA 0.376 4.857 4.527 -0.077 0.000 0.340 179 F C 0.243 176.111 175.800 0.114 0.000 1.105 179 F CA -1.095 56.835 58.000 -0.117 0.000 1.124 179 F CB 0.851 39.762 39.000 -0.148 0.000 1.145 179 F HN -0.041 nan 8.300 nan 0.000 0.505 180 D N 8.195 128.151 120.400 -0.739 0.000 2.373 180 D HA 0.281 4.870 4.640 -0.085 0.000 0.227 180 D C -1.789 174.162 176.300 -0.582 0.000 1.091 180 D CA -2.473 51.274 54.000 -0.422 0.000 0.840 180 D CB 1.735 42.376 40.800 -0.266 0.000 1.060 180 D HN 0.297 nan 8.370 nan 0.000 0.502 181 P HA -0.057 nan 4.420 nan 0.000 0.230 181 P C 1.003 178.340 177.300 0.063 0.000 1.158 181 P CA 0.347 63.473 63.100 0.044 0.000 0.769 181 P CB 0.460 32.135 31.700 -0.041 0.000 0.807 182 R N -0.146 120.400 120.500 0.077 0.000 2.241 182 R HA -0.008 4.281 4.340 -0.085 0.000 0.224 182 R C 2.433 178.744 176.300 0.019 0.000 1.101 182 R CA 1.180 57.335 56.100 0.092 0.000 0.995 182 R CB -0.926 29.411 30.300 0.062 0.000 0.870 182 R HN 0.243 nan 8.270 nan 0.000 0.463 183 G N 0.253 109.029 108.800 -0.040 0.000 2.679 183 G HA2 -0.103 3.806 3.960 -0.085 0.000 0.212 183 G HA3 -0.103 3.806 3.960 -0.085 0.000 0.212 183 G C 1.156 176.091 174.900 0.059 0.000 1.137 183 G CA 0.130 45.223 45.100 -0.012 0.000 0.787 183 G HN 0.182 nan 8.290 nan 0.000 0.534 184 L N 0.029 121.294 121.223 0.070 0.000 2.640 184 L HA 0.385 4.674 4.340 -0.085 0.000 0.230 184 L C 0.456 177.356 176.870 0.050 0.000 1.123 184 L CA -0.232 54.659 54.840 0.086 0.000 0.900 184 L CB 0.098 42.186 42.059 0.048 0.000 1.146 184 L HN 0.052 nan 8.230 nan 0.000 0.484 185 L N 1.780 123.026 121.223 0.038 0.000 2.371 185 L HA 0.325 4.614 4.340 -0.085 0.000 0.272 185 L C -1.784 175.093 176.870 0.011 0.000 1.124 185 L CA -1.733 53.117 54.840 0.016 0.000 0.816 185 L CB 0.477 42.535 42.059 -0.002 0.000 1.129 185 L HN -0.137 nan 8.230 nan 0.000 0.448 186 P HA 0.142 nan 4.420 nan 0.000 0.279 186 P C 0.012 177.302 177.300 -0.016 0.000 1.282 186 P CA -0.448 62.651 63.100 -0.001 0.000 0.788 186 P CB 1.035 32.732 31.700 -0.006 0.000 1.139 187 E N -0.631 119.557 120.200 -0.020 0.000 2.047 187 E HA -0.065 4.234 4.350 -0.085 0.000 0.191 187 E C 0.872 177.448 176.600 -0.041 0.000 0.987 187 E CA 1.037 57.420 56.400 -0.028 0.000 0.799 187 E CB -0.168 29.516 29.700 -0.026 0.000 0.752 187 E HN 0.334 nan 8.360 nan 0.000 0.449 188 S N -0.291 115.376 115.700 -0.055 0.000 2.585 188 S HA 0.241 4.660 4.470 -0.085 0.000 0.277 188 S C 0.399 174.960 174.600 -0.065 0.000 1.241 188 S CA -0.548 57.609 58.200 -0.072 0.000 1.041 188 S CB 0.680 63.812 63.200 -0.113 0.000 0.987 188 S HN 0.155 nan 8.310 nan 0.000 0.512 189 L N 2.601 123.796 121.223 -0.046 0.000 2.818 189 L HA 0.313 4.602 4.340 -0.085 0.000 0.243 189 L C -0.252 176.665 176.870 0.079 0.000 1.185 189 L CA -0.308 54.530 54.840 -0.003 0.000 0.988 189 L CB -0.046 42.007 42.059 -0.010 0.000 1.292 189 L HN 0.525 nan 8.230 nan 0.000 0.519 190 D N 1.185 121.555 120.400 -0.050 0.000 2.443 190 D HA 0.215 4.804 4.640 -0.085 0.000 0.239 190 D C -0.403 175.858 176.300 -0.066 0.000 1.136 190 D CA 0.771 54.694 54.000 -0.128 0.000 0.879 190 D CB 0.594 41.110 40.800 -0.474 0.000 1.195 190 D HN 0.135 nan 8.370 nan 0.000 0.443 191 Y N -1.536 118.741 120.300 -0.039 0.000 2.705 191 Y HA 0.637 5.137 4.550 -0.085 0.000 0.332 191 Y C -1.434 174.478 175.900 0.020 0.000 1.221 191 Y CA -1.454 56.618 58.100 -0.048 0.000 1.059 191 Y CB 1.064 39.529 38.460 0.008 0.000 1.298 191 Y HN 0.236 nan 8.280 nan 0.000 0.459 192 W N 0.524 122.084 121.300 0.434 0.000 2.706 192 W HA 0.653 5.262 4.660 -0.086 0.000 0.346 192 W C -0.820 175.934 176.519 0.391 0.000 1.071 192 W CA -0.757 56.767 57.345 0.298 0.000 1.206 192 W CB 2.320 31.933 29.460 0.254 0.000 1.413 192 W HN 0.710 nan 8.180 nan 0.000 0.542 193 T N 2.098 116.988 114.554 0.561 0.000 2.956 193 T HA 0.639 4.938 4.350 -0.085 0.000 0.312 193 T C -1.806 173.138 174.700 0.406 0.000 1.151 193 T CA -0.246 62.105 62.100 0.418 0.000 1.024 193 T CB 1.341 70.407 68.868 0.330 0.000 1.140 193 T HN 0.330 nan 8.240 nan 0.000 0.473 194 Y N 1.936 122.367 120.300 0.218 0.000 2.604 194 Y HA 0.757 5.255 4.550 -0.086 0.000 0.331 194 Y C -3.279 172.750 175.900 0.215 0.000 1.158 194 Y CA -2.439 55.768 58.100 0.178 0.000 1.056 194 Y CB 0.759 39.307 38.460 0.146 0.000 1.330 194 Y HN 0.398 nan 8.280 nan 0.000 0.457 195 P HA 0.506 nan 4.420 nan 0.000 0.286 195 P C -0.456 176.936 177.300 0.154 0.000 1.269 195 P CA 0.418 63.562 63.100 0.073 0.000 0.787 195 P CB 1.990 33.762 31.700 0.120 0.000 0.920 196 G N 1.611 110.498 108.800 0.144 0.000 3.003 196 G HA2 0.645 4.554 3.960 -0.085 0.000 0.243 196 G HA3 0.645 4.554 3.960 -0.085 0.000 0.243 196 G C -0.931 174.149 174.900 0.299 0.000 1.176 196 G CA -0.308 44.991 45.100 0.332 0.000 0.812 196 G HN 0.668 nan 8.290 nan 0.000 0.584 197 S N -1.541 114.408 115.700 0.415 0.000 2.720 197 S HA 0.723 5.142 4.470 -0.085 0.000 0.287 197 S C -0.665 174.152 174.600 0.363 0.000 1.168 197 S CA -0.768 57.599 58.200 0.278 0.000 0.832 197 S CB 0.979 64.288 63.200 0.183 0.000 1.166 197 S HN 0.614 nan 8.310 nan 0.000 0.493 198 L N 1.502 122.832 121.223 0.179 0.000 2.439 198 L HA 0.307 4.596 4.340 -0.085 0.000 0.269 198 L C 1.703 178.677 176.870 0.174 0.000 1.179 198 L CA -0.008 54.928 54.840 0.160 0.000 0.828 198 L CB 0.813 42.876 42.059 0.007 0.000 1.106 198 L HN 1.091 nan 8.230 nan 0.000 0.467 199 T N -3.500 111.196 114.554 0.236 0.000 3.107 199 T HA 0.070 4.369 4.350 -0.085 0.000 0.249 199 T C 0.536 175.317 174.700 0.134 0.000 1.096 199 T CA 0.130 62.352 62.100 0.203 0.000 1.012 199 T CB -0.315 68.683 68.868 0.217 0.000 0.977 199 T HN 0.732 nan 8.240 nan 0.000 0.527 200 T N -1.198 113.268 114.554 -0.146 0.000 2.916 200 T HA 0.647 4.946 4.350 -0.085 0.000 0.292 200 T C -3.377 170.678 174.700 -1.075 0.000 1.055 200 T CA -2.464 59.179 62.100 -0.762 0.000 1.009 200 T CB 1.781 70.294 68.868 -0.590 0.000 1.118 200 T HN -0.235 nan 8.240 nan 0.000 0.497 201 P HA 0.141 nan 4.420 nan 0.000 0.266 201 P C -1.607 175.033 177.300 -1.101 0.000 1.193 201 P CA -1.075 60.918 63.100 -1.845 0.000 0.770 201 P CB 0.100 30.040 31.700 -2.933 0.000 0.836 202 P HA 0.040 nan 4.420 nan 0.000 0.247 202 P C 0.143 177.200 177.300 -0.405 0.000 1.225 202 P CA 0.366 63.069 63.100 -0.661 0.000 0.768 202 P CB -0.105 31.477 31.700 -0.197 0.000 1.020 203 L N -2.646 118.342 121.223 -0.392 0.000 3.843 203 L HA -0.201 4.088 4.340 -0.085 0.000 0.411 203 L C 0.364 177.203 176.870 -0.051 0.000 1.205 203 L CA 0.023 54.758 54.840 -0.176 0.000 0.945 203 L CB -2.289 39.692 42.059 -0.131 0.000 1.929 203 L HN 0.081 nan 8.230 nan 0.000 0.934 204 L N 0.752 121.942 121.223 -0.055 0.000 2.490 204 L HA 0.006 4.295 4.340 -0.085 0.000 0.274 204 L C 1.233 178.118 176.870 0.025 0.000 1.201 204 L CA 0.439 55.271 54.840 -0.012 0.000 0.869 204 L CB 0.161 42.203 42.059 -0.028 0.000 1.123 204 L HN 0.181 nan 8.230 nan 0.000 0.484 205 E N 2.790 123.012 120.200 0.037 0.000 1.979 205 E HA 0.086 4.385 4.350 -0.085 0.000 0.285 205 E C 0.142 176.768 176.600 0.044 0.000 1.188 205 E CA -0.245 56.193 56.400 0.063 0.000 1.214 205 E CB 0.072 29.813 29.700 0.069 0.000 1.210 205 E HN 0.720 nan 8.360 nan 0.000 0.477 206 C N -1.162 118.157 119.300 0.031 0.000 3.240 206 C HA 0.411 4.820 4.460 -0.085 0.000 0.271 206 C C 0.371 175.363 174.990 0.003 0.000 1.534 206 C CA -0.700 58.327 59.018 0.015 0.000 1.796 206 C CB -1.092 26.645 27.740 -0.005 0.000 2.892 206 C HN 0.144 nan 8.230 nan 0.000 0.566 207 V N 1.649 121.547 119.914 -0.028 0.000 2.513 207 V HA 0.507 4.576 4.120 -0.085 0.000 0.299 207 V C 0.087 176.057 176.094 -0.206 0.000 1.035 207 V CA 0.269 62.463 62.300 -0.177 0.000 0.889 207 V CB 1.778 33.363 31.823 -0.395 0.000 0.988 207 V HN 0.425 nan 8.190 nan 0.000 0.440 208 T N 4.257 118.646 114.554 -0.274 0.000 2.753 208 T HA 0.325 4.624 4.350 -0.085 0.000 0.297 208 T C -0.611 173.856 174.700 -0.388 0.000 0.981 208 T CA -0.043 61.910 62.100 -0.244 0.000 0.956 208 T CB 0.145 68.885 68.868 -0.213 0.000 0.936 208 T HN 0.575 nan 8.240 nan 0.000 0.463 209 W N 3.827 124.902 121.300 -0.376 0.000 2.316 209 W HA 0.560 5.166 4.660 -0.089 0.000 0.311 209 W C -0.031 176.350 176.519 -0.229 0.000 1.217 209 W CA -0.737 56.388 57.345 -0.367 0.000 1.199 209 W CB 0.568 29.632 29.460 -0.660 0.000 1.202 209 W HN 0.452 nan 8.180 nan 0.000 0.528 210 I N 4.972 125.577 120.570 0.057 0.000 2.466 210 I HA 0.201 4.320 4.170 -0.085 0.000 0.279 210 I C -0.795 175.395 176.117 0.122 0.000 1.033 210 I CA -0.893 60.415 61.300 0.014 0.000 1.123 210 I CB 0.857 38.688 38.000 -0.280 0.000 1.237 210 I HN -0.084 nan 8.210 nan 0.000 0.460 211 V N 6.867 126.934 119.914 0.255 0.000 2.370 211 V HA 0.372 4.441 4.120 -0.085 0.000 0.283 211 V C 0.389 176.667 176.094 0.306 0.000 1.023 211 V CA -0.612 61.815 62.300 0.211 0.000 0.857 211 V CB 1.549 33.484 31.823 0.186 0.000 0.985 211 V HN 0.494 nan 8.190 nan 0.000 0.443 212 L N 4.242 125.543 121.223 0.129 0.000 2.426 212 L HA 0.280 4.569 4.340 -0.085 0.000 0.271 212 L C 1.644 178.589 176.870 0.126 0.000 1.169 212 L CA -0.068 54.826 54.840 0.090 0.000 0.836 212 L CB 0.495 42.563 42.059 0.015 0.000 1.112 212 L HN 0.707 nan 8.230 nan 0.000 0.465 213 K N 2.139 122.446 120.400 -0.155 0.000 2.103 213 K HA -0.081 4.188 4.320 -0.085 0.000 0.204 213 K C 0.685 177.273 176.600 -0.021 0.000 1.052 213 K CA 0.909 57.018 56.287 -0.297 0.000 0.945 213 K CB 0.254 32.212 32.500 -0.903 0.000 0.722 213 K HN 0.618 nan 8.250 nan 0.000 0.443 214 E N 2.408 122.568 120.200 -0.066 0.000 2.152 214 E HA 0.152 4.451 4.350 -0.085 0.000 0.285 214 E C -2.381 174.243 176.600 0.039 0.000 1.043 214 E CA -2.649 53.739 56.400 -0.019 0.000 0.839 214 E CB 0.994 30.655 29.700 -0.064 0.000 1.069 214 E HN 0.139 nan 8.360 nan 0.000 0.399 215 P HA 0.168 nan 4.420 nan 0.000 0.276 215 P C -0.210 177.120 177.300 0.051 0.000 1.252 215 P CA -0.315 62.807 63.100 0.037 0.000 0.802 215 P CB 0.888 32.551 31.700 -0.063 0.000 1.035 216 I N -2.579 118.030 120.570 0.066 0.000 2.676 216 I HA 0.559 4.678 4.170 -0.085 0.000 0.309 216 I C -0.110 176.057 176.117 0.084 0.000 0.990 216 I CA -0.776 60.567 61.300 0.071 0.000 1.168 216 I CB 1.704 39.753 38.000 0.082 0.000 1.343 216 I HN 0.076 nan 8.210 nan 0.000 0.482 217 S N 2.996 118.738 115.700 0.070 0.000 2.489 217 S HA 0.700 5.119 4.470 -0.085 0.000 0.291 217 S C -0.430 174.198 174.600 0.047 0.000 1.151 217 S CA -0.609 57.628 58.200 0.062 0.000 1.082 217 S CB 1.520 64.749 63.200 0.049 0.000 1.019 217 S HN 0.632 nan 8.310 nan 0.000 0.492 218 V N 1.764 121.693 119.914 0.025 0.000 2.876 218 V HA 0.864 4.933 4.120 -0.085 0.000 0.312 218 V C 0.036 176.105 176.094 -0.042 0.000 1.085 218 V CA -1.034 61.255 62.300 -0.018 0.000 0.945 218 V CB 1.544 33.323 31.823 -0.073 0.000 1.017 218 V HN 0.854 nan 8.190 nan 0.000 0.428 219 S N 1.759 117.425 115.700 -0.055 0.000 2.614 219 S HA 0.250 4.669 4.470 -0.085 0.000 0.265 219 S C 1.402 175.950 174.600 -0.086 0.000 1.303 219 S CA 0.439 58.607 58.200 -0.054 0.000 1.000 219 S CB 1.219 64.394 63.200 -0.042 0.000 0.935 219 S HN 1.522 nan 8.310 nan 0.000 0.551 220 S N 0.635 116.297 115.700 -0.063 0.000 2.382 220 S HA -0.149 4.270 4.470 -0.085 0.000 0.228 220 S C 1.529 176.073 174.600 -0.092 0.000 1.027 220 S CA 1.650 59.808 58.200 -0.069 0.000 0.991 220 S CB -0.824 62.352 63.200 -0.039 0.000 0.823 220 S HN 0.784 nan 8.310 nan 0.000 0.469 221 E N 1.153 121.305 120.200 -0.079 0.000 2.106 221 E HA -0.093 4.206 4.350 -0.085 0.000 0.192 221 E C 2.354 178.879 176.600 -0.124 0.000 0.984 221 E CA 1.211 57.562 56.400 -0.080 0.000 0.806 221 E CB -0.252 29.416 29.700 -0.053 0.000 0.750 221 E HN 0.640 nan 8.360 nan 0.000 0.458 222 Q N 0.015 119.719 119.800 -0.159 0.000 2.046 222 Q HA -0.093 4.196 4.340 -0.085 0.000 0.200 222 Q C 2.257 177.973 176.000 -0.473 0.000 0.975 222 Q CA 1.382 57.040 55.803 -0.242 0.000 0.836 222 Q CB -0.051 28.558 28.738 -0.215 0.000 0.896 222 Q HN 0.173 nan 8.270 nan 0.000 0.428 223 V N 1.324 120.944 119.914 -0.490 0.000 2.427 223 V HA -0.236 3.833 4.120 -0.085 0.000 0.248 223 V C 2.195 178.055 176.094 -0.391 0.000 1.051 223 V CA 1.330 63.245 62.300 -0.641 0.000 1.048 223 V CB -0.497 31.106 31.823 -0.367 0.000 0.666 223 V HN 0.356 nan 8.190 nan 0.000 0.456 224 L N -0.361 120.735 121.223 -0.213 0.000 2.042 224 L HA -0.222 4.067 4.340 -0.085 0.000 0.210 224 L C 2.583 179.400 176.870 -0.088 0.000 1.076 224 L CA 1.734 56.512 54.840 -0.104 0.000 0.749 224 L CB -0.641 41.378 42.059 -0.067 0.000 0.893 224 L HN 0.317 nan 8.230 nan 0.000 0.432 225 K N -0.772 119.560 120.400 -0.114 0.000 2.211 225 K HA -0.137 4.132 4.320 -0.085 0.000 0.203 225 K C 2.036 178.624 176.600 -0.021 0.000 1.050 225 K CA 1.018 57.267 56.287 -0.064 0.000 0.945 225 K CB -0.107 32.352 32.500 -0.067 0.000 0.732 225 K HN 0.119 nan 8.250 nan 0.000 0.451 226 F N 1.552 121.257 119.950 -0.408 0.000 2.146 226 F HA -0.066 4.417 4.527 -0.073 0.000 0.298 226 F C 2.067 177.666 175.800 -0.335 0.000 1.096 226 F CA 1.009 58.597 58.000 -0.686 0.000 1.275 226 F CB -0.562 37.571 39.000 -1.444 0.000 1.008 226 F HN -0.068 nan 8.300 nan 0.000 0.480 227 R N 0.228 120.762 120.500 0.056 0.000 2.285 227 R HA -0.103 4.186 4.340 -0.085 0.000 0.213 227 R C 1.565 177.950 176.300 0.141 0.000 1.068 227 R CA 0.751 56.991 56.100 0.234 0.000 1.004 227 R CB -0.265 30.140 30.300 0.176 0.000 0.873 227 R HN 0.281 nan 8.270 nan 0.000 0.467 228 K N 0.312 120.748 120.400 0.061 0.000 2.404 228 K HA 0.134 4.403 4.320 -0.085 0.000 0.194 228 K C 0.386 176.992 176.600 0.010 0.000 1.023 228 K CA 0.027 56.329 56.287 0.026 0.000 1.094 228 K CB 0.296 32.793 32.500 -0.006 0.000 0.841 228 K HN 0.084 nan 8.250 nan 0.000 0.523 229 L N 1.078 122.319 121.223 0.031 0.000 2.476 229 L HA 0.074 4.363 4.340 -0.085 0.000 0.255 229 L C 0.109 176.965 176.870 -0.023 0.000 1.218 229 L CA -0.071 54.774 54.840 0.008 0.000 0.819 229 L CB 0.406 42.512 42.059 0.077 0.000 1.119 229 L HN 0.129 nan 8.230 nan 0.000 0.485 230 N N -0.570 118.107 118.700 -0.038 0.000 2.269 230 N HA 0.268 4.957 4.740 -0.085 0.000 0.304 230 N C -0.069 175.430 175.510 -0.018 0.000 1.072 230 N CA -0.687 52.340 53.050 -0.038 0.000 0.802 230 N CB 1.763 40.254 38.487 0.006 0.000 1.348 230 N HN 0.349 nan 8.380 nan 0.000 0.484 231 F N 0.600 120.564 119.950 0.022 0.000 2.234 231 F HA -0.042 4.410 4.527 -0.125 0.000 0.296 231 F C 1.696 177.448 175.800 -0.078 0.000 1.089 231 F CA 0.379 58.362 58.000 -0.029 0.000 1.343 231 F CB -0.245 38.751 39.000 -0.007 0.000 1.040 231 F HN 0.506 nan 8.300 nan 0.000 0.498 232 N N 0.754 119.545 118.700 0.152 0.000 2.354 232 N HA 0.171 4.860 4.740 -0.085 0.000 0.246 232 N C 0.433 175.942 175.510 -0.002 0.000 1.285 232 N CA 0.367 53.442 53.050 0.042 0.000 0.925 232 N CB 0.620 39.133 38.487 0.042 0.000 1.174 232 N HN 0.111 nan 8.380 nan 0.000 0.478 233 G N -0.900 107.881 108.800 -0.032 0.000 2.522 233 G HA2 0.159 4.068 3.960 -0.085 0.000 0.304 233 G HA3 0.159 4.068 3.960 -0.085 0.000 0.304 233 G C -0.559 174.324 174.900 -0.030 0.000 1.210 233 G CA -0.606 44.469 45.100 -0.042 0.000 0.960 233 G HN 0.737 nan 8.290 nan 0.000 0.497 234 E N -0.775 119.406 120.200 -0.031 0.000 2.413 234 E HA 0.347 4.646 4.350 -0.085 0.000 0.263 234 E C 1.286 177.872 176.600 -0.024 0.000 1.015 234 E CA 0.913 57.298 56.400 -0.025 0.000 0.916 234 E CB 0.210 29.894 29.700 -0.027 0.000 0.947 234 E HN 1.028 nan 8.360 nan 0.000 0.440 235 G N 3.333 112.123 108.800 -0.018 0.000 2.159 235 G HA2 -0.282 3.627 3.960 -0.085 0.000 0.256 235 G HA3 -0.282 3.627 3.960 -0.085 0.000 0.256 235 G C -0.040 174.850 174.900 -0.016 0.000 0.977 235 G CA 0.528 45.618 45.100 -0.016 0.000 0.652 235 G HN 0.583 nan 8.290 nan 0.000 0.531 236 E N 0.133 120.325 120.200 -0.015 0.000 2.264 236 E HA 0.494 4.793 4.350 -0.085 0.000 0.260 236 E C -2.554 174.046 176.600 0.001 0.000 0.961 236 E CA -2.233 54.160 56.400 -0.013 0.000 0.834 236 E CB 1.207 30.895 29.700 -0.021 0.000 1.230 236 E HN 0.058 nan 8.360 nan 0.000 0.412 237 P HA -0.033 nan 4.420 nan 0.000 0.267 237 P C -0.893 176.426 177.300 0.033 0.000 1.205 237 P CA 0.250 63.361 63.100 0.018 0.000 0.765 237 P CB 0.358 32.069 31.700 0.018 0.000 0.828 238 E N 3.017 123.238 120.200 0.036 0.000 2.351 238 E HA 0.009 4.308 4.350 -0.085 0.000 0.266 238 E C -0.557 176.089 176.600 0.078 0.000 1.031 238 E CA 0.074 56.504 56.400 0.049 0.000 0.911 238 E CB 0.211 29.933 29.700 0.037 0.000 0.986 238 E HN 0.358 nan 8.360 nan 0.000 0.446 239 E N 4.885 125.154 120.200 0.116 0.000 2.220 239 E HA 0.210 4.509 4.350 -0.085 0.000 0.256 239 E C -0.607 176.100 176.600 0.178 0.000 0.881 239 E CA -0.591 55.922 56.400 0.188 0.000 0.766 239 E CB 1.327 31.192 29.700 0.276 0.000 1.187 239 E HN 0.543 nan 8.360 nan 0.000 0.419 240 L N 3.136 124.430 121.223 0.119 0.000 2.490 240 L HA 0.145 4.434 4.340 -0.085 0.000 0.274 240 L C 0.711 177.467 176.870 -0.190 0.000 1.201 240 L CA 0.329 55.181 54.840 0.020 0.000 0.869 240 L CB 0.254 42.353 42.059 0.065 0.000 1.123 240 L HN 0.507 nan 8.230 nan 0.000 0.484 241 M N 6.119 125.444 119.600 -0.458 0.000 2.557 241 M HA 0.331 4.760 4.480 -0.085 0.000 0.328 241 M C -0.809 175.253 176.300 -0.396 0.000 1.423 241 M CA -0.316 54.289 55.300 -1.158 0.000 1.418 241 M CB -0.109 32.054 32.600 -0.727 0.000 1.381 241 M HN 0.462 nan 8.290 nan 0.000 0.467 242 V N 0.985 120.722 119.914 -0.295 0.000 3.049 242 V HA 0.567 4.636 4.120 -0.085 0.000 0.309 242 V C -0.432 175.661 176.094 -0.001 0.000 1.148 242 V CA -0.918 61.360 62.300 -0.036 0.000 0.990 242 V CB 1.975 33.909 31.823 0.185 0.000 1.039 242 V HN 0.747 nan 8.190 nan 0.000 0.430 243 D N 2.036 122.464 120.400 0.047 0.000 2.723 243 D HA -0.150 4.439 4.640 -0.085 0.000 0.236 243 D C 0.238 176.331 176.300 -0.345 0.000 1.138 243 D CA 1.373 55.434 54.000 0.101 0.000 0.676 243 D CB -0.947 39.908 40.800 0.091 0.000 1.069 243 D HN 1.075 nan 8.370 nan 0.000 0.430 244 N N 0.587 119.021 118.700 -0.443 0.000 3.091 244 N HA 0.079 4.768 4.740 -0.085 0.000 0.301 244 N C -0.080 175.058 175.510 -0.621 0.000 1.325 244 N CA -0.463 51.907 53.050 -1.133 0.000 1.143 244 N CB -0.521 37.543 38.487 -0.704 0.000 1.450 244 N HN 0.449 nan 8.380 nan 0.000 0.542 245 W N -0.598 120.503 121.300 -0.333 0.000 2.936 245 W HA 0.523 5.132 4.660 -0.086 0.000 0.338 245 W C -0.633 176.013 176.519 0.213 0.000 1.121 245 W CA -1.078 56.303 57.345 0.060 0.000 1.209 245 W CB 0.782 30.277 29.460 0.057 0.000 1.420 245 W HN -0.095 nan 8.180 nan 0.000 0.516 246 R N 4.076 124.822 120.500 0.410 0.000 2.312 246 R HA 0.397 4.686 4.340 -0.085 0.000 0.311 246 R C -2.115 174.331 176.300 0.243 0.000 1.004 246 R CA -1.517 54.693 56.100 0.184 0.000 0.902 246 R CB 1.423 31.833 30.300 0.184 0.000 1.073 246 R HN 0.159 nan 8.270 nan 0.000 0.457 247 P HA 0.033 nan 4.420 nan 0.000 0.272 247 P C -0.846 176.495 177.300 0.069 0.000 1.223 247 P CA -0.220 63.008 63.100 0.213 0.000 0.784 247 P CB 0.744 32.501 31.700 0.096 0.000 0.923 248 A N 2.931 125.779 122.820 0.045 0.000 2.565 248 A HA 0.047 4.316 4.320 -0.085 0.000 0.237 248 A C 0.588 178.142 177.584 -0.050 0.000 1.053 248 A CA 0.269 52.281 52.037 -0.042 0.000 0.755 248 A CB -0.423 18.547 19.000 -0.051 0.000 0.980 248 A HN 0.463 nan 8.150 nan 0.000 0.506 249 Q N 1.043 120.801 119.800 -0.071 0.000 2.204 249 Q HA 0.468 4.757 4.340 -0.085 0.000 0.254 249 Q C -2.463 173.501 176.000 -0.060 0.000 0.981 249 Q CA -2.051 53.720 55.803 -0.053 0.000 0.897 249 Q CB 0.202 28.921 28.738 -0.031 0.000 1.273 249 Q HN 0.492 nan 8.270 nan 0.000 0.464 250 P HA 0.002 nan 4.420 nan 0.000 0.267 250 P C 0.514 177.786 177.300 -0.046 0.000 1.205 250 P CA -0.171 62.902 63.100 -0.045 0.000 0.765 250 P CB 0.499 32.180 31.700 -0.032 0.000 0.828 251 L N 3.365 124.550 121.223 -0.063 0.000 2.141 251 L HA -0.140 4.149 4.340 -0.085 0.000 0.209 251 L C 1.032 177.889 176.870 -0.022 0.000 1.094 251 L CA 1.686 56.485 54.840 -0.069 0.000 0.763 251 L CB -0.608 41.395 42.059 -0.093 0.000 0.908 251 L HN 0.358 nan 8.230 nan 0.000 0.437 252 K N -1.046 119.345 120.400 -0.015 0.000 1.882 252 K HA -0.306 3.963 4.320 -0.085 0.000 0.199 252 K C 0.392 176.997 176.600 0.008 0.000 1.562 252 K CA 1.651 57.939 56.287 0.001 0.000 0.515 252 K CB -1.696 30.813 32.500 0.015 0.000 0.682 252 K HN 0.228 nan 8.250 nan 0.000 0.843 253 N N 2.894 121.607 118.700 0.022 0.000 3.052 253 N HA 0.128 4.816 4.740 -0.085 0.000 0.302 253 N C -0.427 175.108 175.510 0.042 0.000 1.332 253 N CA 0.287 53.353 53.050 0.027 0.000 1.129 253 N CB 0.028 38.532 38.487 0.028 0.000 1.436 253 N HN 0.165 nan 8.380 nan 0.000 0.536 254 R N -0.239 120.286 120.500 0.042 0.000 2.854 254 R HA 0.416 4.705 4.340 -0.085 0.000 0.271 254 R C -0.531 175.799 176.300 0.051 0.000 0.996 254 R CA -0.722 55.419 56.100 0.069 0.000 0.961 254 R CB 2.139 32.505 30.300 0.110 0.000 1.182 254 R HN 0.142 nan 8.270 nan 0.000 0.479 255 Q N 2.033 121.879 119.800 0.077 0.000 2.340 255 Q HA 0.407 4.696 4.340 -0.085 0.000 0.268 255 Q C -1.165 174.896 176.000 0.102 0.000 1.031 255 Q CA -0.610 55.230 55.803 0.063 0.000 0.804 255 Q CB 1.626 30.397 28.738 0.055 0.000 1.286 255 Q HN 0.536 nan 8.270 nan 0.000 0.448 256 I N 3.986 124.600 120.570 0.072 0.000 2.325 256 I HA 0.258 4.377 4.170 -0.085 0.000 0.291 256 I C -0.165 176.036 176.117 0.140 0.000 1.019 256 I CA -0.256 61.119 61.300 0.124 0.000 1.302 256 I CB 0.920 38.929 38.000 0.015 0.000 1.401 256 I HN 0.395 nan 8.210 nan 0.000 0.485 257 K N 5.175 125.685 120.400 0.183 0.000 2.123 257 K HA 0.786 5.055 4.320 -0.085 0.000 0.259 257 K C -0.610 176.067 176.600 0.129 0.000 0.960 257 K CA -0.672 55.681 56.287 0.111 0.000 0.872 257 K CB 2.090 34.629 32.500 0.066 0.000 1.079 257 K HN 0.668 nan 8.250 nan 0.000 0.440 258 A N 0.712 123.504 122.820 -0.046 0.000 2.342 258 A HA 0.293 4.562 4.320 -0.085 0.000 0.323 258 A C 0.539 177.840 177.584 -0.471 0.000 1.125 258 A CA -0.690 51.167 52.037 -0.299 0.000 0.785 258 A CB 1.106 19.783 19.000 -0.538 0.000 1.221 258 A HN 0.763 nan 8.150 nan 0.000 0.463 259 S N 0.729 116.069 115.700 -0.600 0.000 2.593 259 S HA 0.336 4.755 4.470 -0.085 0.000 0.217 259 S C 0.110 174.661 174.600 -0.082 0.000 0.966 259 S CA 0.282 58.168 58.200 -0.522 0.000 0.914 259 S CB -0.848 61.722 63.200 -1.049 0.000 0.776 259 S HN 1.201 nan 8.310 nan 0.000 0.523 260 F N -0.787 119.162 119.950 -0.001 0.000 2.629 260 F HA 0.812 5.287 4.527 -0.086 0.000 0.316 260 F C -0.628 175.244 175.800 0.120 0.000 1.081 260 F CA -1.570 56.492 58.000 0.104 0.000 0.954 260 F CB 1.189 40.117 39.000 -0.121 0.000 1.337 260 F HN -0.112 nan 8.300 nan 0.000 0.474 261 K N 0.000 120.322 120.400 -0.130 0.000 2.780 261 K HA 0.000 4.269 4.320 -0.085 0.000 0.191 261 K CA 0.000 56.089 56.287 -0.330 0.000 0.838 261 K CB 0.000 32.098 32.500 -0.670 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543