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 2vfj_1_A DATA FIRST_RESID 5 DATA SEQUENCE VLPQALYLSN MRKAVKIRER TPEDIFKPTN GIIHHFKTMH RYTLEMFRTC DATA SEQUENCE QFCPQFREII HKALIDRNIQ ATLESQKKLN WCREVRKLVA LKTNGDGNCL DATA SEQUENCE MHATSQYMWG VQDTDLVLRK ALFSTLKETD TRNFKFRWQL ESLKSQEXXX DATA SEQUENCE XXXXXXXRNW NDEWDNLIKM ASTDTPMAXX GLQYNSLEEI HIFVLCNILR DATA SEQUENCE RPIIVISDXX XXXXXXXXXX XXXKVGGIYL PLHWPAQECY RYPIVLGYDS DATA SEQUENCE HHFVPLVTLK DSGPEIRAVP LVNRDRGRFE DLKVHFLTDP ENEMKEKLLK DATA SEQUENCE EYLMVIEIPV QGWDHGTTHL INAAKLDEAN LPKEINLVDD YFELVQHEYK DATA SEQUENCE KWQENSE 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.123 176.094 0.049 0.000 1.182 5 V CA 0.000 62.361 62.300 0.102 0.000 1.235 5 V CB 0.000 31.914 31.823 0.152 0.000 1.184 6 L N 1.236 122.483 121.223 0.039 0.000 2.307 6 L HA 0.916 5.256 4.340 -0.000 0.000 0.282 6 L C -1.698 175.176 176.870 0.008 0.000 1.051 6 L CA -1.623 53.194 54.840 -0.039 0.000 0.804 6 L CB -0.208 41.842 42.059 -0.014 0.000 1.197 6 L HN 0.712 nan 8.230 nan 0.000 0.431 7 P HA 0.452 nan 4.420 nan 0.000 0.269 7 P C 0.921 178.350 177.300 0.214 0.000 1.217 7 P CA 0.582 63.722 63.100 0.067 0.000 0.783 7 P CB 0.552 32.274 31.700 0.037 0.000 0.898 8 Q N 0.039 119.929 119.800 0.150 0.000 2.378 8 Q HA 0.345 4.685 4.340 -0.000 0.000 0.205 8 Q C 0.890 176.980 176.000 0.151 0.000 0.954 8 Q CA 1.357 57.242 55.803 0.137 0.000 0.901 8 Q CB -0.320 28.474 28.738 0.093 0.000 0.981 8 Q HN 0.766 nan 8.270 nan 0.000 0.483 9 A N -1.199 121.747 122.820 0.210 0.000 2.517 9 A HA 0.598 4.917 4.320 -0.000 0.000 0.297 9 A C 0.589 178.322 177.584 0.249 0.000 1.050 9 A CA -0.101 52.055 52.037 0.198 0.000 0.694 9 A CB 0.716 19.873 19.000 0.262 0.000 1.277 9 A HN 0.503 nan 8.150 nan 0.000 0.400 10 L N 1.642 122.917 121.223 0.087 0.000 2.054 10 L HA -0.290 4.050 4.340 -0.000 0.000 0.220 10 L C 2.345 179.376 176.870 0.267 0.000 1.081 10 L CA 3.009 57.882 54.840 0.055 0.000 0.780 10 L CB -0.356 41.675 42.059 -0.046 0.000 0.893 10 L HN 1.052 nan 8.230 nan 0.000 0.438 11 Y N -1.448 118.903 120.300 0.084 0.000 2.373 11 Y HA 0.000 4.550 4.550 0.000 0.000 0.293 11 Y C 2.001 177.957 175.900 0.094 0.000 1.129 11 Y CA 0.897 59.047 58.100 0.083 0.000 1.226 11 Y CB -0.628 37.863 38.460 0.052 0.000 1.000 11 Y HN 0.018 nan 8.280 nan 0.000 0.549 12 L N 1.366 122.186 121.223 -0.671 0.000 2.711 12 L HA 0.155 4.495 4.340 -0.000 0.000 0.242 12 L C 2.045 178.771 176.870 -0.240 0.000 1.153 12 L CA 1.352 55.775 54.840 -0.695 0.000 0.898 12 L CB -1.856 39.907 42.059 -0.494 0.000 1.044 12 L HN 0.664 nan 8.230 nan 0.000 0.437 13 S N -1.970 113.678 115.700 -0.087 0.000 2.575 13 S HA 0.200 4.670 4.470 -0.000 0.000 0.215 13 S C 0.606 175.170 174.600 -0.060 0.000 0.966 13 S CA 0.355 58.522 58.200 -0.054 0.000 0.911 13 S CB -0.299 62.926 63.200 0.042 0.000 0.780 13 S HN 0.811 nan 8.310 nan 0.000 0.514 14 N N 0.041 118.693 118.700 -0.081 0.000 3.937 14 N HA 0.144 4.884 4.740 -0.000 0.000 0.161 14 N C -0.174 175.304 175.510 -0.054 0.000 1.467 14 N CA -0.004 53.014 53.050 -0.054 0.000 0.884 14 N CB -0.356 38.121 38.487 -0.016 0.000 1.743 14 N HN 0.179 nan 8.380 nan 0.000 0.725 15 M N 1.149 120.700 119.600 -0.081 0.000 2.319 15 M HA -0.012 4.468 4.480 -0.000 0.000 0.265 15 M C 2.541 178.841 176.300 0.001 0.000 1.068 15 M CA 1.767 57.035 55.300 -0.053 0.000 1.118 15 M CB 0.020 32.576 32.600 -0.074 0.000 1.395 15 M HN 0.521 nan 8.290 nan 0.000 0.435 16 R N 0.997 121.491 120.500 -0.010 0.000 2.152 16 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 16 R C 1.826 178.130 176.300 0.007 0.000 1.117 16 R CA 2.031 58.130 56.100 -0.001 0.000 0.981 16 R CB -1.181 29.114 30.300 -0.009 0.000 0.870 16 R HN 0.478 nan 8.270 nan 0.000 0.451 17 K N -0.759 119.647 120.400 0.009 0.000 1.995 17 K HA 0.112 4.431 4.320 -0.000 0.000 0.207 17 K C 2.574 179.197 176.600 0.039 0.000 1.041 17 K CA 0.968 57.265 56.287 0.017 0.000 0.942 17 K CB -0.392 32.120 32.500 0.019 0.000 0.731 17 K HN 0.336 nan 8.250 nan 0.000 0.439 18 A N 0.984 123.853 122.820 0.082 0.000 1.893 18 A HA -0.285 4.034 4.320 -0.000 0.000 0.222 18 A C 2.250 179.883 177.584 0.083 0.000 1.309 18 A CA 2.617 54.740 52.037 0.143 0.000 0.681 18 A CB -1.411 17.774 19.000 0.309 0.000 0.842 18 A HN 0.214 nan 8.150 nan 0.000 0.468 19 V N 0.183 120.138 119.914 0.068 0.000 2.250 19 V HA -0.373 3.747 4.120 -0.000 0.000 0.250 19 V C 2.569 178.668 176.094 0.007 0.000 1.060 19 V CA 2.744 65.066 62.300 0.037 0.000 1.030 19 V CB -0.754 31.087 31.823 0.029 0.000 0.643 19 V HN 0.721 nan 8.190 nan 0.000 0.445 20 K N -0.353 120.048 120.400 0.002 0.000 2.089 20 K HA -0.234 4.086 4.320 -0.000 0.000 0.210 20 K C 1.945 178.521 176.600 -0.041 0.000 1.048 20 K CA 2.187 58.464 56.287 -0.017 0.000 0.926 20 K CB -0.277 32.214 32.500 -0.016 0.000 0.714 20 K HN 0.528 nan 8.250 nan 0.000 0.448 21 I N 0.265 120.807 120.570 -0.046 0.000 2.162 21 I HA -0.229 3.941 4.170 -0.000 0.000 0.238 21 I C 2.214 178.247 176.117 -0.140 0.000 1.076 21 I CA 1.050 62.286 61.300 -0.108 0.000 1.353 21 I CB -0.398 37.551 38.000 -0.084 0.000 1.063 21 I HN 0.050 nan 8.210 nan 0.000 0.408 22 R N 0.834 121.289 120.500 -0.076 0.000 2.332 22 R HA -0.190 4.150 4.340 -0.000 0.000 0.239 22 R C 1.730 177.993 176.300 -0.061 0.000 1.160 22 R CA 1.189 57.252 56.100 -0.063 0.000 1.020 22 R CB -0.349 29.948 30.300 -0.005 0.000 0.859 22 R HN 0.582 nan 8.270 nan 0.000 0.478 23 E N -0.481 119.683 120.200 -0.060 0.000 2.290 23 E HA 0.036 4.386 4.350 -0.000 0.000 0.197 23 E C 1.805 178.369 176.600 -0.061 0.000 0.948 23 E CA -0.066 56.306 56.400 -0.047 0.000 0.895 23 E CB 0.299 29.982 29.700 -0.028 0.000 0.865 23 E HN 0.170 nan 8.360 nan 0.000 0.486 24 R N 0.381 120.831 120.500 -0.085 0.000 2.148 24 R HA -0.041 4.299 4.340 -0.000 0.000 0.227 24 R C 2.206 178.440 176.300 -0.110 0.000 1.103 24 R CA 1.201 57.251 56.100 -0.084 0.000 0.983 24 R CB -0.097 30.151 30.300 -0.086 0.000 0.874 24 R HN 0.047 nan 8.270 nan 0.000 0.451 25 T N 1.065 115.506 114.554 -0.187 0.000 2.580 25 T HA -0.108 4.242 4.350 -0.000 0.000 0.265 25 T C -1.068 173.623 174.700 -0.015 0.000 1.063 25 T CA 1.542 63.502 62.100 -0.234 0.000 1.170 25 T CB -0.672 67.993 68.868 -0.339 0.000 0.863 25 T HN 0.190 nan 8.240 nan 0.000 0.418 26 P HA 0.021 nan 4.420 nan 0.000 0.219 26 P C 1.273 178.548 177.300 -0.042 0.000 1.150 26 P CA 0.777 63.860 63.100 -0.028 0.000 0.814 26 P CB -0.035 31.643 31.700 -0.037 0.000 0.787 27 E N -0.513 119.671 120.200 -0.027 0.000 2.401 27 E HA -0.175 4.174 4.350 -0.000 0.000 0.199 27 E C 1.203 177.802 176.600 -0.002 0.000 1.023 27 E CA 0.954 57.343 56.400 -0.017 0.000 0.859 27 E CB -0.552 29.140 29.700 -0.013 0.000 0.780 27 E HN 0.331 nan 8.360 nan 0.000 0.523 28 D N -0.177 120.236 120.400 0.021 0.000 2.327 28 D HA 0.052 4.692 4.640 -0.000 0.000 0.205 28 D C 0.408 176.707 176.300 -0.001 0.000 0.989 28 D CA -0.029 54.016 54.000 0.073 0.000 0.873 28 D CB 0.353 41.279 40.800 0.210 0.000 0.955 28 D HN 0.033 nan 8.370 nan 0.000 0.515 29 I N 1.534 122.006 120.570 -0.163 0.000 2.587 29 I HA -0.006 4.164 4.170 -0.000 0.000 0.284 29 I C -0.191 175.831 176.117 -0.158 0.000 1.134 29 I CA -0.219 60.856 61.300 -0.374 0.000 1.410 29 I CB 0.357 38.055 38.000 -0.504 0.000 1.392 29 I HN -0.068 nan 8.210 nan 0.000 0.545 30 F N 8.109 127.838 119.950 -0.369 0.000 2.408 30 F HA 0.389 4.916 4.527 0.000 0.000 0.344 30 F C -0.118 175.590 175.800 -0.152 0.000 1.112 30 F CA -1.248 56.587 58.000 -0.274 0.000 1.096 30 F CB 0.808 39.585 39.000 -0.371 0.000 1.129 30 F HN 0.322 nan 8.300 nan 0.000 0.486 31 K N 6.583 126.628 120.400 -0.590 0.000 2.419 31 K HA 0.506 4.826 4.320 -0.000 0.000 0.244 31 K C -2.971 173.284 176.600 -0.576 0.000 1.045 31 K CA -1.782 54.309 56.287 -0.327 0.000 1.004 31 K CB 0.610 32.940 32.500 -0.282 0.000 1.376 31 K HN 0.257 nan 8.250 nan 0.000 0.460 32 P HA 0.103 nan 4.420 nan 0.000 0.271 32 P C 0.600 177.802 177.300 -0.163 0.000 1.216 32 P CA -0.098 62.734 63.100 -0.446 0.000 0.776 32 P CB 1.122 32.770 31.700 -0.087 0.000 0.881 33 T N 0.709 115.212 114.554 -0.085 0.000 3.014 33 T HA -0.124 4.226 4.350 -0.000 0.000 0.263 33 T C 1.553 176.246 174.700 -0.012 0.000 1.078 33 T CA 0.779 62.862 62.100 -0.028 0.000 1.135 33 T CB -0.797 68.073 68.868 0.003 0.000 0.895 33 T HN 0.251 nan 8.240 nan 0.000 0.480 34 N N 1.383 120.088 118.700 0.008 0.000 2.573 34 N HA -0.077 4.662 4.740 -0.000 0.000 0.196 34 N C 1.580 177.072 175.510 -0.029 0.000 1.064 34 N CA 1.355 54.409 53.050 0.007 0.000 0.922 34 N CB -0.700 37.813 38.487 0.044 0.000 0.947 34 N HN 0.713 nan 8.380 nan 0.000 0.450 35 G N -0.715 108.057 108.800 -0.047 0.000 2.168 35 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.263 35 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.263 35 G C 0.268 175.105 174.900 -0.104 0.000 0.977 35 G CA 0.455 45.510 45.100 -0.075 0.000 0.659 35 G HN 0.410 nan 8.290 nan 0.000 0.533 36 I N 0.794 121.309 120.570 -0.092 0.000 2.823 36 I HA 0.312 4.482 4.170 -0.000 0.000 0.290 36 I C 1.303 177.355 176.117 -0.108 0.000 1.091 36 I CA -1.103 60.122 61.300 -0.126 0.000 1.365 36 I CB 0.445 38.376 38.000 -0.115 0.000 1.427 36 I HN -0.058 nan 8.210 nan 0.000 0.583 37 I N 3.496 124.000 120.570 -0.111 0.000 2.906 37 I HA -0.139 4.031 4.170 -0.000 0.000 0.302 37 I C 0.537 176.779 176.117 0.208 0.000 1.220 37 I CA 0.654 61.960 61.300 0.010 0.000 1.441 37 I CB -0.779 37.292 38.000 0.118 0.000 1.336 37 I HN 0.376 nan 8.210 nan 0.000 0.565 38 H N 6.245 125.425 119.070 0.183 0.000 3.125 38 H HA 0.117 4.672 4.556 -0.001 0.000 0.310 38 H C 0.146 175.629 175.328 0.259 0.000 0.980 38 H CA 0.279 56.409 56.048 0.136 0.000 1.422 38 H CB 0.028 29.783 29.762 -0.012 0.000 1.432 38 H HN 0.633 nan 8.280 nan 0.000 0.577 39 H N 1.682 120.863 119.070 0.185 0.000 2.985 39 H HA 0.264 4.820 4.556 -0.001 0.000 0.360 39 H C -1.259 174.035 175.328 -0.056 0.000 1.221 39 H CA -1.353 54.761 56.048 0.111 0.000 1.121 39 H CB 0.514 30.397 29.762 0.201 0.000 1.854 39 H HN 0.342 nan 8.280 nan 0.000 0.551 40 F N 1.182 121.122 119.950 -0.016 0.000 2.396 40 F HA 0.258 4.784 4.527 -0.001 0.000 0.343 40 F C 1.830 177.571 175.800 -0.099 0.000 1.104 40 F CA -0.409 57.565 58.000 -0.043 0.000 1.161 40 F CB 1.387 40.434 39.000 0.079 0.000 1.146 40 F HN 0.541 nan 8.300 nan 0.000 0.522 41 K N 0.260 120.744 120.400 0.140 0.000 2.031 41 K HA -0.071 4.249 4.320 -0.000 0.000 0.205 41 K C 1.387 178.130 176.600 0.237 0.000 1.049 41 K CA 1.962 58.313 56.287 0.107 0.000 0.939 41 K CB 0.078 32.594 32.500 0.026 0.000 0.717 41 K HN 0.870 nan 8.250 nan 0.000 0.438 42 T N -4.207 110.510 114.554 0.271 0.000 3.211 42 T HA 0.154 4.504 4.350 -0.000 0.000 0.261 42 T C 1.435 176.019 174.700 -0.194 0.000 0.880 42 T CA -0.411 61.718 62.100 0.049 0.000 0.903 42 T CB -0.186 68.655 68.868 -0.045 0.000 1.264 42 T HN -0.108 nan 8.240 nan 0.000 0.532 43 M N 2.173 121.785 119.600 0.020 0.000 2.700 43 M HA 0.061 4.540 4.480 -0.000 0.000 0.249 43 M C 1.781 178.128 176.300 0.078 0.000 1.082 43 M CA 1.322 56.602 55.300 -0.033 0.000 1.077 43 M CB -0.473 32.241 32.600 0.189 0.000 1.477 43 M HN 0.654 nan 8.290 nan 0.000 0.529 44 H N -1.615 117.369 119.070 -0.144 0.000 2.512 44 H HA 0.094 4.650 4.556 -0.000 0.000 0.279 44 H C 1.553 176.603 175.328 -0.464 0.000 0.999 44 H CA 0.383 56.279 56.048 -0.252 0.000 1.283 44 H CB -0.177 29.495 29.762 -0.151 0.000 1.421 44 H HN 0.265 nan 8.280 nan 0.000 0.554 45 R N 0.357 120.177 120.500 -1.134 0.000 2.323 45 R HA 0.053 4.393 4.340 -0.000 0.000 0.198 45 R C -0.507 175.267 176.300 -0.876 0.000 0.988 45 R CA 0.051 55.308 56.100 -1.405 0.000 1.041 45 R CB -0.083 29.647 30.300 -0.950 0.000 0.926 45 R HN 0.423 nan 8.270 nan 0.000 0.476 46 Y N 0.403 120.461 120.300 -0.403 0.000 2.308 46 Y HA 0.187 4.737 4.550 -0.001 0.000 0.329 46 Y C 0.494 176.270 175.900 -0.207 0.000 1.111 46 Y CA -0.592 57.389 58.100 -0.198 0.000 1.179 46 Y CB 1.735 40.213 38.460 0.029 0.000 1.201 46 Y HN -0.171 nan 8.280 nan 0.000 0.483 47 T N 4.798 119.374 114.554 0.036 0.000 2.879 47 T HA 0.301 4.651 4.350 -0.000 0.000 0.290 47 T C -0.877 173.753 174.700 -0.116 0.000 0.993 47 T CA -0.706 61.372 62.100 -0.036 0.000 0.975 47 T CB 1.157 70.019 68.868 -0.009 0.000 0.981 47 T HN 0.477 nan 8.240 nan 0.000 0.439 48 L N 2.703 123.793 121.223 -0.223 0.000 2.350 48 L HA 0.632 4.972 4.340 -0.000 0.000 0.275 48 L C -0.084 176.600 176.870 -0.310 0.000 1.099 48 L CA -0.332 54.366 54.840 -0.236 0.000 0.808 48 L CB 0.959 42.875 42.059 -0.237 0.000 1.149 48 L HN 0.677 nan 8.230 nan 0.000 0.442 49 E N 3.911 123.974 120.200 -0.228 0.000 2.256 49 E HA 0.274 4.623 4.350 -0.000 0.000 0.268 49 E C -1.016 175.454 176.600 -0.216 0.000 0.877 49 E CA -0.908 55.354 56.400 -0.230 0.000 0.757 49 E CB 2.012 31.607 29.700 -0.175 0.000 1.183 49 E HN 0.651 nan 8.360 nan 0.000 0.418 50 M N 4.444 123.880 119.600 -0.273 0.000 2.240 50 M HA 0.312 4.792 4.480 -0.000 0.000 0.333 50 M C -0.850 175.258 176.300 -0.320 0.000 1.110 50 M CA -0.222 54.861 55.300 -0.362 0.000 1.173 50 M CB 0.382 32.697 32.600 -0.476 0.000 1.458 50 M HN 0.412 nan 8.290 nan 0.000 0.458 51 F N 0.825 120.649 119.950 -0.211 0.000 2.378 51 F HA 0.691 5.218 4.527 -0.000 0.000 0.319 51 F C 0.512 176.179 175.800 -0.221 0.000 1.155 51 F CA -1.023 56.813 58.000 -0.273 0.000 1.157 51 F CB -0.368 38.422 39.000 -0.351 0.000 1.252 51 F HN 0.683 nan 8.300 nan 0.000 0.550 52 R N 0.451 120.971 120.500 0.033 0.000 2.357 52 R HA 0.275 4.615 4.340 -0.000 0.000 0.330 52 R C 0.767 177.060 176.300 -0.010 0.000 1.102 52 R CA 0.383 56.469 56.100 -0.024 0.000 0.974 52 R CB -0.961 29.316 30.300 -0.039 0.000 1.002 52 R HN 0.969 nan 8.270 nan 0.000 0.463 53 T N 0.018 114.516 114.554 -0.093 0.000 3.023 53 T HA -0.051 4.299 4.350 -0.000 0.000 0.266 53 T C 0.771 175.316 174.700 -0.257 0.000 1.093 53 T CA 0.972 62.960 62.100 -0.187 0.000 1.129 53 T CB -0.219 68.647 68.868 -0.005 0.000 0.899 53 T HN 0.697 nan 8.240 nan 0.000 0.491 54 C N 2.819 122.043 119.300 -0.127 0.000 2.773 54 C HA 0.384 4.843 4.460 -0.000 0.000 0.442 54 C C 1.111 176.079 174.990 -0.036 0.000 1.028 54 C CA -0.060 58.918 59.018 -0.067 0.000 1.164 54 C CB -2.130 25.591 27.740 -0.032 0.000 1.593 54 C HN 0.665 nan 8.230 nan 0.000 0.557 55 Q N -0.228 119.554 119.800 -0.030 0.000 1.752 55 Q HA 0.219 4.559 4.340 -0.000 0.000 0.169 55 Q C -0.575 175.743 176.000 0.530 0.000 0.747 55 Q CA 0.007 55.920 55.803 0.185 0.000 0.814 55 Q CB 0.694 29.551 28.738 0.198 0.000 1.218 55 Q HN 0.483 nan 8.270 nan 0.000 0.384 56 F N 0.252 120.206 119.950 0.006 0.000 2.598 56 F HA 0.414 4.941 4.527 -0.000 0.000 0.327 56 F C 0.426 176.267 175.800 0.068 0.000 1.057 56 F CA -2.410 55.555 58.000 -0.058 0.000 0.957 56 F CB 0.534 39.434 39.000 -0.166 0.000 1.278 56 F HN -0.083 nan 8.300 nan 0.000 0.484 57 C N 3.312 122.820 119.300 0.347 0.000 2.502 57 C HA -0.001 4.459 4.460 -0.000 0.000 0.404 57 C C -0.863 174.259 174.990 0.221 0.000 1.409 57 C CA -0.462 58.738 59.018 0.304 0.000 1.648 57 C CB -0.263 27.720 27.740 0.406 0.000 2.571 57 C HN 0.531 nan 8.230 nan 0.000 0.601 58 P HA -0.131 nan 4.420 nan 0.000 0.217 58 P C 1.830 179.189 177.300 0.099 0.000 1.148 58 P CA 2.505 65.664 63.100 0.099 0.000 0.828 58 P CB 0.031 31.783 31.700 0.086 0.000 0.783 59 Q N -1.473 118.431 119.800 0.174 0.000 2.172 59 Q HA -0.138 4.202 4.340 -0.000 0.000 0.200 59 Q C 1.909 177.970 176.000 0.102 0.000 0.964 59 Q CA 1.316 57.237 55.803 0.197 0.000 0.855 59 Q CB -1.704 27.271 28.738 0.394 0.000 0.918 59 Q HN 0.260 nan 8.270 nan 0.000 0.444 60 F N 0.030 119.853 119.950 -0.213 0.000 2.274 60 F HA 0.235 4.762 4.527 0.000 0.000 0.288 60 F C 2.366 178.101 175.800 -0.108 0.000 1.069 60 F CA 0.551 58.308 58.000 -0.405 0.000 1.343 60 F CB 0.050 38.621 39.000 -0.715 0.000 1.089 60 F HN 0.166 nan 8.300 nan 0.000 0.517 61 R N 0.514 121.029 120.500 0.026 0.000 2.154 61 R HA -0.236 4.103 4.340 -0.000 0.000 0.248 61 R C 2.158 178.401 176.300 -0.095 0.000 1.155 61 R CA 1.976 58.056 56.100 -0.034 0.000 0.979 61 R CB -0.416 29.871 30.300 -0.022 0.000 0.869 61 R HN 0.527 nan 8.270 nan 0.000 0.452 62 E N 0.817 120.956 120.200 -0.101 0.000 2.158 62 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 62 E C 1.737 178.311 176.600 -0.043 0.000 0.982 62 E CA 1.152 57.500 56.400 -0.088 0.000 0.823 62 E CB -0.587 29.088 29.700 -0.042 0.000 0.766 62 E HN 0.625 nan 8.360 nan 0.000 0.468 63 I N -1.368 119.133 120.570 -0.116 0.000 2.617 63 I HA 0.001 4.171 4.170 -0.000 0.000 0.256 63 I C 2.600 178.660 176.117 -0.095 0.000 1.167 63 I CA 0.713 61.953 61.300 -0.099 0.000 1.469 63 I CB -0.570 37.362 38.000 -0.114 0.000 1.098 63 I HN 0.126 nan 8.210 nan 0.000 0.436 64 I N 1.504 121.980 120.570 -0.157 0.000 2.142 64 I HA -0.295 3.875 4.170 -0.000 0.000 0.240 64 I C 2.760 178.874 176.117 -0.006 0.000 1.078 64 I CA 1.822 63.095 61.300 -0.044 0.000 1.343 64 I CB -0.816 37.178 38.000 -0.010 0.000 1.046 64 I HN 0.222 nan 8.210 nan 0.000 0.405 65 H N 1.260 120.267 119.070 -0.105 0.000 2.319 65 H HA -0.134 4.422 4.556 -0.000 0.000 0.299 65 H C 2.215 177.506 175.328 -0.061 0.000 1.092 65 H CA 1.390 57.382 56.048 -0.093 0.000 1.302 65 H CB -0.223 29.485 29.762 -0.089 0.000 1.373 65 H HN 0.164 nan 8.280 nan 0.000 0.497 66 K N 0.040 120.487 120.400 0.079 0.000 2.113 66 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 66 K C 2.326 178.940 176.600 0.025 0.000 1.047 66 K CA 1.018 57.330 56.287 0.042 0.000 0.928 66 K CB -0.164 32.358 32.500 0.038 0.000 0.716 66 K HN 0.295 nan 8.250 nan 0.000 0.446 67 A N 1.238 124.073 122.820 0.024 0.000 1.841 67 A HA -0.102 4.218 4.320 -0.000 0.000 0.214 67 A C 2.134 179.712 177.584 -0.010 0.000 1.195 67 A CA 1.182 53.242 52.037 0.039 0.000 0.611 67 A CB -0.483 18.580 19.000 0.104 0.000 0.835 67 A HN 0.127 nan 8.150 nan 0.000 0.443 68 L N -0.604 120.562 121.223 -0.096 0.000 2.130 68 L HA 0.228 4.567 4.340 -0.000 0.000 0.200 68 L C 1.354 178.123 176.870 -0.169 0.000 1.075 68 L CA 0.275 55.002 54.840 -0.189 0.000 0.768 68 L CB -0.301 41.547 42.059 -0.352 0.000 0.933 68 L HN 0.580 nan 8.230 nan 0.000 0.451 69 I N -1.700 118.755 120.570 -0.192 0.000 2.612 69 I HA 0.131 4.301 4.170 -0.000 0.000 0.295 69 I C -0.247 175.837 176.117 -0.055 0.000 1.011 69 I CA -0.364 60.849 61.300 -0.144 0.000 1.326 69 I CB 1.087 38.975 38.000 -0.186 0.000 1.427 69 I HN 0.013 nan 8.210 nan 0.000 0.537 70 D N 5.568 125.950 120.400 -0.030 0.000 2.563 70 D HA 0.159 4.799 4.640 -0.000 0.000 0.222 70 D C 1.084 177.389 176.300 0.008 0.000 1.145 70 D CA -0.235 53.769 54.000 0.006 0.000 1.001 70 D CB 0.367 41.188 40.800 0.036 0.000 1.049 70 D HN 0.603 nan 8.370 nan 0.000 0.515 71 R N 1.329 121.835 120.500 0.011 0.000 2.211 71 R HA -0.147 4.192 4.340 -0.000 0.000 0.240 71 R C 1.377 177.684 176.300 0.012 0.000 1.144 71 R CA 0.656 56.767 56.100 0.018 0.000 0.992 71 R CB -0.014 30.302 30.300 0.028 0.000 0.869 71 R HN 0.317 nan 8.270 nan 0.000 0.462 72 N N 1.501 120.207 118.700 0.011 0.000 2.028 72 N HA -0.158 4.582 4.740 -0.000 0.000 0.194 72 N C 1.953 177.465 175.510 0.003 0.000 1.050 72 N CA 1.717 54.770 53.050 0.006 0.000 0.848 72 N CB -0.270 38.220 38.487 0.005 0.000 1.038 72 N HN 0.382 nan 8.380 nan 0.000 0.423 73 I N -1.348 119.226 120.570 0.007 0.000 2.761 73 I HA -0.048 4.122 4.170 -0.000 0.000 0.261 73 I C 1.985 178.101 176.117 -0.002 0.000 1.198 73 I CA 0.916 62.214 61.300 -0.005 0.000 1.482 73 I CB -0.153 37.840 38.000 -0.010 0.000 1.100 73 I HN -0.040 nan 8.210 nan 0.000 0.445 74 Q N 1.880 121.682 119.800 0.003 0.000 2.050 74 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 74 Q C 2.509 178.514 176.000 0.009 0.000 0.980 74 Q CA 2.278 58.084 55.803 0.005 0.000 0.840 74 Q CB -0.220 28.521 28.738 0.006 0.000 0.898 74 Q HN 0.722 nan 8.270 nan 0.000 0.424 75 A N -0.034 122.791 122.820 0.008 0.000 1.969 75 A HA -0.122 4.197 4.320 -0.000 0.000 0.218 75 A C 2.289 179.877 177.584 0.007 0.000 1.169 75 A CA 1.777 53.819 52.037 0.008 0.000 0.635 75 A CB -0.623 18.381 19.000 0.006 0.000 0.810 75 A HN 0.351 nan 8.150 nan 0.000 0.445 76 T N 0.657 115.213 114.554 0.002 0.000 2.639 76 T HA -0.078 4.272 4.350 -0.000 0.000 0.261 76 T C 1.824 176.528 174.700 0.006 0.000 1.053 76 T CA 1.469 63.568 62.100 -0.002 0.000 1.158 76 T CB -0.424 68.436 68.868 -0.014 0.000 0.863 76 T HN 0.360 nan 8.240 nan 0.000 0.413 77 L N 0.773 122.003 121.223 0.011 0.000 2.127 77 L HA -0.112 4.227 4.340 -0.000 0.000 0.211 77 L C 2.674 179.575 176.870 0.051 0.000 1.089 77 L CA 1.492 56.350 54.840 0.030 0.000 0.757 77 L CB -0.670 41.410 42.059 0.035 0.000 0.899 77 L HN 0.400 nan 8.230 nan 0.000 0.434 78 E N -0.425 119.801 120.200 0.043 0.000 2.072 78 E HA -0.173 4.177 4.350 -0.000 0.000 0.190 78 E C 2.354 178.983 176.600 0.047 0.000 0.982 78 E CA 1.248 57.680 56.400 0.055 0.000 0.803 78 E CB 0.031 29.753 29.700 0.037 0.000 0.755 78 E HN 0.353 nan 8.360 nan 0.000 0.453 79 S N 1.271 116.987 115.700 0.027 0.000 2.351 79 S HA -0.235 4.234 4.470 -0.000 0.000 0.220 79 S C 1.764 176.369 174.600 0.009 0.000 1.035 79 S CA 1.320 59.529 58.200 0.015 0.000 1.031 79 S CB -0.219 62.984 63.200 0.005 0.000 0.928 79 S HN 0.204 nan 8.310 nan 0.000 0.433 80 Q N 0.370 120.175 119.800 0.007 0.000 2.576 80 Q HA 0.059 4.399 4.340 -0.000 0.000 0.219 80 Q C 0.468 176.463 176.000 -0.007 0.000 0.976 80 Q CA 0.543 56.342 55.803 -0.006 0.000 0.977 80 Q CB -0.226 28.509 28.738 -0.005 0.000 0.988 80 Q HN 0.566 nan 8.270 nan 0.000 0.555 81 K N -0.855 119.558 120.400 0.022 0.000 3.104 81 K HA -0.320 4.000 4.320 -0.000 0.000 0.285 81 K C 0.982 177.631 176.600 0.081 0.000 1.136 81 K CA 1.687 57.999 56.287 0.042 0.000 0.842 81 K CB -1.255 31.206 32.500 -0.065 0.000 1.217 81 K HN 0.366 nan 8.250 nan 0.000 0.467 82 K N -0.417 120.053 120.400 0.116 0.000 2.352 82 K HA 0.257 4.577 4.320 -0.000 0.000 0.194 82 K C 1.359 178.132 176.600 0.289 0.000 1.038 82 K CA 0.852 57.236 56.287 0.162 0.000 1.023 82 K CB 0.132 32.675 32.500 0.072 0.000 0.840 82 K HN 0.193 nan 8.250 nan 0.000 0.519 83 L N 0.185 121.549 121.223 0.236 0.000 2.546 83 L HA 0.392 4.732 4.340 -0.000 0.000 0.185 83 L C 0.170 177.094 176.870 0.090 0.000 1.247 83 L CA 1.141 56.073 54.840 0.152 0.000 0.848 83 L CB 0.171 42.277 42.059 0.079 0.000 1.133 83 L HN 0.232 nan 8.230 nan 0.000 0.504 84 N N 0.718 119.457 118.700 0.065 0.000 2.558 84 N HA 0.052 4.792 4.740 -0.000 0.000 0.281 84 N C 0.979 176.470 175.510 -0.031 0.000 1.219 84 N CA 0.070 53.098 53.050 -0.036 0.000 0.942 84 N CB -0.021 38.451 38.487 -0.025 0.000 1.241 84 N HN 0.688 nan 8.380 nan 0.000 0.511 85 W N -1.225 120.081 121.300 0.011 0.000 2.476 85 W HA 0.175 4.834 4.660 -0.001 0.000 0.281 85 W C 0.430 176.962 176.519 0.023 0.000 1.230 85 W CA -0.247 57.102 57.345 0.008 0.000 1.287 85 W CB -0.810 28.648 29.460 -0.003 0.000 1.108 85 W HN 0.036 nan 8.180 nan 0.000 0.567 86 C N 4.017 122.810 119.300 -0.844 0.000 2.482 86 C HA 0.600 5.060 4.460 -0.000 0.000 0.378 86 C C 2.173 177.012 174.990 -0.253 0.000 1.284 86 C CA 0.823 59.459 59.018 -0.637 0.000 1.826 86 C CB 0.391 27.449 27.740 -1.137 0.000 2.473 86 C HN 0.519 nan 8.230 nan 0.000 0.562 87 R N 3.239 123.698 120.500 -0.069 0.000 2.276 87 R HA 0.055 4.395 4.340 -0.000 0.000 0.203 87 R C 1.379 177.652 176.300 -0.044 0.000 1.017 87 R CA 1.263 57.342 56.100 -0.035 0.000 1.010 87 R CB -0.473 29.840 30.300 0.021 0.000 0.900 87 R HN 0.895 nan 8.270 nan 0.000 0.469 88 E N -0.397 119.768 120.200 -0.059 0.000 2.478 88 E HA 0.130 4.480 4.350 -0.000 0.000 0.194 88 E C -0.111 176.454 176.600 -0.059 0.000 1.045 88 E CA 0.293 56.670 56.400 -0.039 0.000 0.868 88 E CB 0.395 30.083 29.700 -0.019 0.000 0.885 88 E HN 0.300 nan 8.360 nan 0.000 0.505 89 V N 0.710 120.566 119.914 -0.097 0.000 2.962 89 V HA 0.357 4.476 4.120 -0.000 0.000 0.313 89 V C -0.476 175.561 176.094 -0.095 0.000 1.099 89 V CA -1.087 61.154 62.300 -0.097 0.000 0.971 89 V CB 2.256 34.000 31.823 -0.132 0.000 1.028 89 V HN -0.085 nan 8.190 nan 0.000 0.430 90 R N 2.712 123.168 120.500 -0.073 0.000 2.644 90 R HA 0.279 4.618 4.340 -0.000 0.000 0.265 90 R C 0.349 176.599 176.300 -0.083 0.000 0.985 90 R CA 1.361 57.419 56.100 -0.070 0.000 1.097 90 R CB 0.071 30.335 30.300 -0.061 0.000 0.931 90 R HN 0.922 nan 8.270 nan 0.000 0.419 91 K N 3.273 123.628 120.400 -0.075 0.000 2.154 91 K HA 0.385 4.705 4.320 -0.000 0.000 0.264 91 K C -0.168 176.387 176.600 -0.075 0.000 1.008 91 K CA -0.186 56.057 56.287 -0.074 0.000 0.937 91 K CB 0.351 32.816 32.500 -0.059 0.000 1.002 91 K HN 0.484 nan 8.250 nan 0.000 0.469 92 L N 1.006 122.190 121.223 -0.066 0.000 2.333 92 L HA 0.751 5.091 4.340 -0.000 0.000 0.269 92 L C -0.188 176.644 176.870 -0.065 0.000 1.010 92 L CA -1.480 53.323 54.840 -0.061 0.000 0.818 92 L CB 2.087 44.128 42.059 -0.029 0.000 1.306 92 L HN 0.646 nan 8.230 nan 0.000 0.430 93 V N -0.491 119.369 119.914 -0.090 0.000 2.638 93 V HA 0.794 4.914 4.120 -0.000 0.000 0.306 93 V C -0.136 175.899 176.094 -0.099 0.000 1.052 93 V CA -0.679 61.558 62.300 -0.105 0.000 0.885 93 V CB 1.623 33.343 31.823 -0.171 0.000 0.999 93 V HN 0.821 nan 8.190 nan 0.000 0.424 94 A N 6.692 129.470 122.820 -0.071 0.000 2.376 94 A HA 0.648 4.968 4.320 -0.000 0.000 0.298 94 A C 0.101 177.639 177.584 -0.076 0.000 1.271 94 A CA -0.439 51.567 52.037 -0.053 0.000 0.926 94 A CB -0.353 18.632 19.000 -0.025 0.000 1.141 94 A HN 0.995 nan 8.150 nan 0.000 0.539 95 L N 2.469 123.641 121.223 -0.084 0.000 2.426 95 L HA 0.154 4.494 4.340 -0.000 0.000 0.271 95 L C 0.593 177.444 176.870 -0.033 0.000 1.169 95 L CA -0.232 54.553 54.840 -0.091 0.000 0.836 95 L CB 0.583 42.577 42.059 -0.107 0.000 1.112 95 L HN 0.671 nan 8.230 nan 0.000 0.465 96 K N 1.663 122.050 120.400 -0.023 0.000 2.382 96 K HA 0.242 4.562 4.320 -0.000 0.000 0.275 96 K C -0.461 176.173 176.600 0.057 0.000 1.009 96 K CA 0.192 56.501 56.287 0.036 0.000 0.970 96 K CB 0.580 33.092 32.500 0.020 0.000 0.934 96 K HN 0.545 nan 8.250 nan 0.000 0.479 97 T N 2.063 116.709 114.554 0.153 0.000 2.916 97 T HA 0.212 4.562 4.350 -0.000 0.000 0.298 97 T C -0.815 174.023 174.700 0.230 0.000 1.031 97 T CA -1.138 61.054 62.100 0.153 0.000 0.993 97 T CB 0.984 69.941 68.868 0.149 0.000 1.045 97 T HN 0.430 nan 8.240 nan 0.000 0.454 98 N N 1.670 120.412 118.700 0.071 0.000 2.365 98 N HA 0.187 4.927 4.740 -0.000 0.000 0.265 98 N C 0.940 176.609 175.510 0.264 0.000 1.288 98 N CA 0.141 53.233 53.050 0.070 0.000 0.869 98 N CB 0.418 38.839 38.487 -0.110 0.000 1.071 98 N HN 0.904 nan 8.380 nan 0.000 0.480 99 G N 0.824 109.688 108.800 0.107 0.000 3.741 99 G HA2 -0.008 3.951 3.960 -0.000 0.000 0.263 99 G HA3 -0.008 3.951 3.960 -0.000 0.000 0.263 99 G C 0.184 175.158 174.900 0.123 0.000 1.175 99 G CA -0.493 44.654 45.100 0.079 0.000 1.642 99 G HN 0.578 nan 8.290 nan 0.000 0.644 100 D N -0.734 119.797 120.400 0.219 0.000 2.395 100 D HA 0.200 4.839 4.640 -0.000 0.000 0.226 100 D C 1.599 178.046 176.300 0.243 0.000 1.146 100 D CA -0.266 53.851 54.000 0.195 0.000 0.830 100 D CB -0.216 40.724 40.800 0.234 0.000 0.958 100 D HN 0.360 nan 8.370 nan 0.000 0.501 101 G N 0.995 109.929 108.800 0.223 0.000 2.184 101 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.264 101 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.264 101 G C 0.667 175.651 174.900 0.140 0.000 0.975 101 G CA 0.304 45.521 45.100 0.194 0.000 0.642 101 G HN 0.542 nan 8.290 nan 0.000 0.536 102 N N 0.011 118.772 118.700 0.101 0.000 2.234 102 N HA 0.073 4.812 4.740 -0.000 0.000 0.227 102 N C 2.336 177.689 175.510 -0.262 0.000 1.151 102 N CA 0.529 53.452 53.050 -0.212 0.000 0.865 102 N CB -0.208 37.987 38.487 -0.487 0.000 1.066 102 N HN 0.609 nan 8.380 nan 0.000 0.515 103 C N -0.348 119.012 119.300 0.100 0.000 2.391 103 C HA -0.148 4.311 4.460 -0.000 0.000 0.276 103 C C 2.614 177.645 174.990 0.067 0.000 1.217 103 C CA 0.027 59.187 59.018 0.237 0.000 1.766 103 C CB -1.691 26.297 27.740 0.412 0.000 2.046 103 C HN 0.472 nan 8.230 nan 0.000 0.475 104 L N 0.355 121.541 121.223 -0.062 0.000 1.997 104 L HA -0.220 4.119 4.340 -0.000 0.000 0.216 104 L C 2.732 179.391 176.870 -0.352 0.000 1.074 104 L CA 2.481 57.023 54.840 -0.497 0.000 0.763 104 L CB -0.490 41.171 42.059 -0.662 0.000 0.890 104 L HN 0.306 nan 8.230 nan 0.000 0.434 105 M N -1.038 118.379 119.600 -0.306 0.000 2.132 105 M HA -0.158 4.322 4.480 -0.000 0.000 0.263 105 M C 2.261 178.481 176.300 -0.133 0.000 1.065 105 M CA 1.354 56.505 55.300 -0.247 0.000 1.122 105 M CB -1.840 30.600 32.600 -0.267 0.000 1.365 105 M HN 0.351 nan 8.290 nan 0.000 0.411 106 H N 0.468 119.504 119.070 -0.057 0.000 2.319 106 H HA -0.023 4.532 4.556 -0.001 0.000 0.299 106 H C 2.177 177.481 175.328 -0.040 0.000 1.092 106 H CA 1.963 57.995 56.048 -0.026 0.000 1.302 106 H CB -0.718 29.053 29.762 0.015 0.000 1.373 106 H HN 0.382 nan 8.280 nan 0.000 0.497 107 A N 0.424 123.291 122.820 0.078 0.000 1.873 107 A HA -0.164 4.156 4.320 -0.000 0.000 0.215 107 A C 2.649 180.214 177.584 -0.033 0.000 1.186 107 A CA 2.206 54.259 52.037 0.026 0.000 0.616 107 A CB -0.953 18.069 19.000 0.038 0.000 0.823 107 A HN 0.461 nan 8.150 nan 0.000 0.442 108 T N -0.391 114.085 114.554 -0.130 0.000 2.652 108 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 108 T C 2.254 176.805 174.700 -0.248 0.000 1.039 108 T CA 1.862 63.834 62.100 -0.213 0.000 1.153 108 T CB -0.521 68.177 68.868 -0.284 0.000 0.863 108 T HN 0.493 nan 8.240 nan 0.000 0.428 109 S N 0.458 116.053 115.700 -0.176 0.000 2.383 109 S HA -0.174 4.296 4.470 -0.000 0.000 0.229 109 S C 2.208 176.778 174.600 -0.050 0.000 1.030 109 S CA 1.282 59.410 58.200 -0.120 0.000 1.002 109 S CB -0.355 62.944 63.200 0.164 0.000 0.829 109 S HN 0.494 nan 8.310 nan 0.000 0.467 110 Q N -0.920 118.872 119.800 -0.012 0.000 2.016 110 Q HA -0.149 4.191 4.340 -0.000 0.000 0.200 110 Q C 1.913 177.879 176.000 -0.057 0.000 0.978 110 Q CA 1.817 57.615 55.803 -0.009 0.000 0.833 110 Q CB -0.457 28.274 28.738 -0.012 0.000 0.895 110 Q HN 0.762 nan 8.270 nan 0.000 0.427 111 Y N 0.727 120.919 120.300 -0.180 0.000 2.139 111 Y HA -0.303 4.246 4.550 -0.001 0.000 0.282 111 Y C 2.106 177.855 175.900 -0.252 0.000 1.179 111 Y CA 1.806 59.789 58.100 -0.196 0.000 1.161 111 Y CB 0.065 38.406 38.460 -0.199 0.000 0.970 111 Y HN 0.104 nan 8.280 nan 0.000 0.511 112 M N -2.781 116.688 119.600 -0.219 0.000 2.394 112 M HA -0.122 4.358 4.480 -0.000 0.000 0.266 112 M C 0.883 177.041 176.300 -0.237 0.000 1.098 112 M CA 0.832 55.867 55.300 -0.441 0.000 1.149 112 M CB 0.084 31.972 32.600 -1.185 0.000 1.369 112 M HN 0.309 nan 8.290 nan 0.000 0.450 113 W N -0.948 120.341 121.300 -0.018 0.000 2.741 113 W HA 0.444 5.103 4.660 -0.002 0.000 0.317 113 W C 1.355 177.848 176.519 -0.043 0.000 1.029 113 W CA 0.673 57.999 57.345 -0.031 0.000 1.511 113 W CB -0.138 29.313 29.460 -0.016 0.000 1.025 113 W HN 0.437 nan 8.180 nan 0.000 0.554 114 G N 0.706 109.585 108.800 0.132 0.000 2.336 114 G HA2 -0.321 3.638 3.960 -0.000 0.000 0.233 114 G HA3 -0.321 3.638 3.960 -0.000 0.000 0.233 114 G C 0.412 175.380 174.900 0.112 0.000 1.053 114 G CA 0.399 45.551 45.100 0.086 0.000 0.625 114 G HN 0.096 nan 8.290 nan 0.000 0.511 115 V N 0.160 120.167 119.914 0.154 0.000 3.882 115 V HA 0.782 4.902 4.120 -0.000 0.000 0.271 115 V C 1.166 177.287 176.094 0.044 0.000 1.026 115 V CA 1.317 63.673 62.300 0.093 0.000 0.841 115 V CB 1.673 33.563 31.823 0.112 0.000 1.206 115 V HN 0.641 nan 8.190 nan 0.000 0.404 116 Q N -0.541 119.259 119.800 -0.001 0.000 1.956 116 Q HA 0.179 4.518 4.340 -0.000 0.000 0.217 116 Q C -0.095 175.997 176.000 0.153 0.000 0.835 116 Q CA 0.566 56.370 55.803 0.002 0.000 0.974 116 Q CB -0.079 28.531 28.738 -0.214 0.000 1.258 116 Q HN 0.958 nan 8.270 nan 0.000 0.406 117 D N -0.137 120.367 120.400 0.174 0.000 2.751 117 D HA -0.183 4.457 4.640 -0.000 0.000 0.233 117 D C 0.635 177.066 176.300 0.218 0.000 1.149 117 D CA 1.686 55.805 54.000 0.199 0.000 0.682 117 D CB -0.656 40.258 40.800 0.191 0.000 1.068 117 D HN 0.639 nan 8.370 nan 0.000 0.429 118 T N -4.026 110.595 114.554 0.111 0.000 3.035 118 T HA -0.079 4.270 4.350 -0.000 0.000 0.268 118 T C 1.358 176.116 174.700 0.098 0.000 1.109 118 T CA 1.017 63.179 62.100 0.103 0.000 1.119 118 T CB 0.057 68.912 68.868 -0.022 0.000 0.900 118 T HN 0.088 nan 8.240 nan 0.000 0.503 119 D N 0.408 120.848 120.400 0.067 0.000 2.355 119 D HA 0.203 4.842 4.640 -0.000 0.000 0.218 119 D C 0.637 176.952 176.300 0.025 0.000 1.004 119 D CA -0.000 54.026 54.000 0.044 0.000 0.880 119 D CB -0.105 40.712 40.800 0.029 0.000 0.911 119 D HN 0.077 nan 8.370 nan 0.000 0.528 120 L N -1.003 120.228 121.223 0.014 0.000 4.560 120 L HA -0.237 4.103 4.340 -0.000 0.000 0.415 120 L C 1.536 178.382 176.870 -0.039 0.000 1.123 120 L CA 0.217 55.017 54.840 -0.067 0.000 0.991 120 L CB -1.985 40.014 42.059 -0.102 0.000 2.127 120 L HN -0.010 nan 8.230 nan 0.000 0.765 121 V N -1.147 118.779 119.914 0.021 0.000 2.295 121 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 121 V C 2.260 178.412 176.094 0.097 0.000 1.049 121 V CA 2.296 64.628 62.300 0.054 0.000 1.024 121 V CB -0.262 31.611 31.823 0.084 0.000 0.648 121 V HN 0.502 nan 8.190 nan 0.000 0.447 122 L N -0.457 120.851 121.223 0.141 0.000 1.994 122 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 122 L C 2.805 179.690 176.870 0.025 0.000 1.071 122 L CA 1.838 56.769 54.840 0.151 0.000 0.745 122 L CB -0.419 41.712 42.059 0.119 0.000 0.892 122 L HN 0.250 nan 8.230 nan 0.000 0.431 123 R N 0.436 120.891 120.500 -0.075 0.000 2.096 123 R HA -0.239 4.101 4.340 -0.000 0.000 0.240 123 R C 2.132 178.388 176.300 -0.074 0.000 1.139 123 R CA 1.852 57.863 56.100 -0.148 0.000 0.952 123 R CB -0.351 29.773 30.300 -0.293 0.000 0.854 123 R HN 0.085 nan 8.270 nan 0.000 0.436 124 K N -0.328 120.039 120.400 -0.056 0.000 1.991 124 K HA -0.024 4.296 4.320 -0.000 0.000 0.212 124 K C 1.958 178.589 176.600 0.053 0.000 1.049 124 K CA 1.924 58.209 56.287 -0.003 0.000 0.932 124 K CB -0.652 31.833 32.500 -0.024 0.000 0.717 124 K HN 0.302 nan 8.250 nan 0.000 0.441 125 A N 1.036 123.876 122.820 0.033 0.000 1.997 125 A HA -0.219 4.100 4.320 -0.000 0.000 0.221 125 A C 2.102 179.732 177.584 0.077 0.000 1.172 125 A CA 1.576 53.633 52.037 0.034 0.000 0.645 125 A CB -0.702 18.320 19.000 0.038 0.000 0.813 125 A HN 0.347 nan 8.150 nan 0.000 0.454 126 L N -2.127 119.132 121.223 0.059 0.000 1.973 126 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 126 L C 2.420 179.316 176.870 0.043 0.000 1.073 126 L CA 2.246 57.102 54.840 0.027 0.000 0.746 126 L CB -0.566 41.479 42.059 -0.024 0.000 0.891 126 L HN 0.476 nan 8.230 nan 0.000 0.433 127 F N 1.052 120.960 119.950 -0.071 0.000 2.043 127 F HA -0.345 4.183 4.527 0.001 0.000 0.297 127 F C 2.962 178.756 175.800 -0.011 0.000 1.121 127 F CA 2.346 60.308 58.000 -0.064 0.000 1.199 127 F CB -0.426 38.525 39.000 -0.082 0.000 0.968 127 F HN 0.322 nan 8.300 nan 0.000 0.478 128 S N -1.697 114.123 115.700 0.200 0.000 2.374 128 S HA -0.304 4.166 4.470 -0.000 0.000 0.227 128 S C 2.060 176.748 174.600 0.146 0.000 1.037 128 S CA 1.953 60.237 58.200 0.140 0.000 1.024 128 S CB -1.515 61.745 63.200 0.099 0.000 0.861 128 S HN 0.509 nan 8.310 nan 0.000 0.456 129 T N 0.634 115.306 114.554 0.197 0.000 2.995 129 T HA 0.177 4.527 4.350 -0.000 0.000 0.269 129 T C 1.332 176.017 174.700 -0.024 0.000 1.091 129 T CA 0.799 62.984 62.100 0.141 0.000 1.128 129 T CB -0.405 68.552 68.868 0.149 0.000 0.891 129 T HN 0.275 nan 8.240 nan 0.000 0.492 130 L N 0.240 121.401 121.223 -0.104 0.000 2.529 130 L HA 0.387 4.727 4.340 -0.000 0.000 0.223 130 L C 2.184 178.921 176.870 -0.222 0.000 1.113 130 L CA 1.074 55.814 54.840 -0.167 0.000 0.861 130 L CB -0.362 41.535 42.059 -0.271 0.000 1.012 130 L HN 0.194 nan 8.230 nan 0.000 0.461 131 K N -0.739 119.500 120.400 -0.269 0.000 2.273 131 K HA 0.178 4.497 4.320 -0.000 0.000 0.206 131 K C 1.675 178.227 176.600 -0.080 0.000 1.072 131 K CA 0.841 56.987 56.287 -0.236 0.000 0.953 131 K CB -0.492 31.785 32.500 -0.373 0.000 1.043 131 K HN 0.446 nan 8.250 nan 0.000 0.477 132 E N 0.405 120.587 120.200 -0.031 0.000 2.502 132 E HA 0.083 4.432 4.350 -0.000 0.000 0.194 132 E C 0.218 176.794 176.600 -0.040 0.000 1.062 132 E CA 0.214 56.620 56.400 0.010 0.000 0.867 132 E CB 0.577 30.338 29.700 0.101 0.000 0.888 132 E HN 0.333 nan 8.360 nan 0.000 0.510 133 T N -0.045 114.470 114.554 -0.066 0.000 2.907 133 T HA 0.111 4.461 4.350 -0.000 0.000 0.290 133 T C -1.382 173.315 174.700 -0.004 0.000 1.066 133 T CA -0.841 61.207 62.100 -0.086 0.000 1.012 133 T CB 1.529 70.278 68.868 -0.199 0.000 1.184 133 T HN -0.179 nan 8.240 nan 0.000 0.522 134 D N 1.279 121.671 120.400 -0.014 0.000 2.346 134 D HA 0.166 4.806 4.640 -0.000 0.000 0.267 134 D C 1.192 177.538 176.300 0.077 0.000 1.320 134 D CA 0.583 54.583 54.000 0.000 0.000 0.951 134 D CB 0.582 41.344 40.800 -0.062 0.000 1.079 134 D HN 0.400 nan 8.370 nan 0.000 0.509 135 T N 2.831 117.471 114.554 0.143 0.000 2.881 135 T HA -0.179 4.171 4.350 -0.000 0.000 0.270 135 T C 2.178 176.923 174.700 0.076 0.000 1.068 135 T CA 1.592 63.857 62.100 0.275 0.000 1.131 135 T CB -0.079 69.014 68.868 0.375 0.000 0.871 135 T HN 0.591 nan 8.240 nan 0.000 0.479 136 R N 1.985 122.460 120.500 -0.041 0.000 2.290 136 R HA -0.352 3.988 4.340 -0.000 0.000 0.232 136 R C 2.056 178.266 176.300 -0.149 0.000 1.110 136 R CA 2.911 58.935 56.100 -0.126 0.000 0.871 136 R CB -1.910 28.303 30.300 -0.145 0.000 0.964 136 R HN 0.553 nan 8.270 nan 0.000 0.410 137 N N -0.650 117.929 118.700 -0.202 0.000 2.120 137 N HA -0.008 4.732 4.740 -0.000 0.000 0.188 137 N C 1.757 177.241 175.510 -0.044 0.000 1.024 137 N CA 1.860 54.792 53.050 -0.196 0.000 0.852 137 N CB -0.274 37.917 38.487 -0.494 0.000 1.003 137 N HN 0.611 nan 8.380 nan 0.000 0.424 138 F N 0.892 120.941 119.950 0.166 0.000 2.046 138 F HA -0.211 4.317 4.527 0.001 0.000 0.297 138 F C 2.780 178.441 175.800 -0.231 0.000 1.123 138 F CA 1.578 59.641 58.000 0.105 0.000 1.199 138 F CB -0.712 38.463 39.000 0.291 0.000 0.972 138 F HN 0.109 nan 8.300 nan 0.000 0.474 139 K N 0.610 120.691 120.400 -0.533 0.000 2.059 139 K HA -0.271 4.049 4.320 -0.000 0.000 0.212 139 K C 1.812 178.182 176.600 -0.383 0.000 1.050 139 K CA 2.042 57.666 56.287 -1.105 0.000 0.927 139 K CB -2.080 29.716 32.500 -1.173 0.000 0.714 139 K HN 0.444 nan 8.250 nan 0.000 0.447 140 F N 1.424 121.178 119.950 -0.326 0.000 2.011 140 F HA -0.281 4.246 4.527 -0.001 0.000 0.296 140 F C 2.695 178.395 175.800 -0.166 0.000 1.144 140 F CA 2.271 60.145 58.000 -0.210 0.000 1.185 140 F CB 0.032 38.937 39.000 -0.160 0.000 0.961 140 F HN 0.204 nan 8.300 nan 0.000 0.485 141 R N 0.184 120.554 120.500 -0.216 0.000 2.120 141 R HA -0.243 4.097 4.340 -0.000 0.000 0.234 141 R C 2.303 178.471 176.300 -0.220 0.000 1.123 141 R CA 1.632 57.559 56.100 -0.288 0.000 0.975 141 R CB -1.320 28.895 30.300 -0.141 0.000 0.866 141 R HN 0.697 nan 8.270 nan 0.000 0.446 142 W N 2.687 123.745 121.300 -0.403 0.000 2.335 142 W HA -0.247 4.414 4.660 0.001 0.000 0.311 142 W C 1.428 177.765 176.519 -0.303 0.000 1.213 142 W CA 1.422 58.563 57.345 -0.339 0.000 1.274 142 W CB -0.185 29.150 29.460 -0.208 0.000 1.148 142 W HN 0.165 nan 8.180 nan 0.000 0.498 143 Q N 0.517 119.806 119.800 -0.852 0.000 1.975 143 Q HA -0.287 4.053 4.340 -0.000 0.000 0.205 143 Q C 2.484 178.145 176.000 -0.566 0.000 0.990 143 Q CA 1.966 57.176 55.803 -0.988 0.000 0.845 143 Q CB -0.910 27.477 28.738 -0.585 0.000 0.913 143 Q HN 0.236 nan 8.270 nan 0.000 0.420 144 L N 1.025 121.950 121.223 -0.497 0.000 2.034 144 L HA -0.297 4.043 4.340 -0.000 0.000 0.217 144 L C 2.248 178.966 176.870 -0.252 0.000 1.077 144 L CA 2.195 56.796 54.840 -0.398 0.000 0.769 144 L CB -0.702 41.008 42.059 -0.581 0.000 0.890 144 L HN 0.437 nan 8.230 nan 0.000 0.435 145 E N -1.065 119.009 120.200 -0.210 0.000 2.230 145 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 145 E C 2.153 178.649 176.600 -0.173 0.000 0.987 145 E CA 0.889 57.219 56.400 -0.116 0.000 0.841 145 E CB 0.136 29.874 29.700 0.062 0.000 0.783 145 E HN 0.573 nan 8.360 nan 0.000 0.481 146 S N 0.183 115.655 115.700 -0.379 0.000 2.447 146 S HA -0.088 4.381 4.470 -0.000 0.000 0.233 146 S C 1.913 176.412 174.600 -0.168 0.000 1.006 146 S CA 0.548 58.491 58.200 -0.428 0.000 0.957 146 S CB -0.306 62.274 63.200 -1.033 0.000 0.773 146 S HN 0.302 nan 8.310 nan 0.000 0.507 147 L N 0.943 122.097 121.223 -0.115 0.000 2.068 147 L HA 0.067 4.407 4.340 -0.000 0.000 0.204 147 L C 3.330 180.174 176.870 -0.044 0.000 1.076 147 L CA 1.329 56.157 54.840 -0.020 0.000 0.753 147 L CB -0.954 41.103 42.059 -0.003 0.000 0.910 147 L HN 0.500 nan 8.230 nan 0.000 0.439 148 K N 0.341 120.698 120.400 -0.073 0.000 2.281 148 K HA -0.116 4.204 4.320 -0.000 0.000 0.203 148 K C 1.301 177.868 176.600 -0.055 0.000 1.046 148 K CA 1.546 57.793 56.287 -0.067 0.000 0.938 148 K CB -0.894 31.554 32.500 -0.087 0.000 0.737 148 K HN 0.569 nan 8.250 nan 0.000 0.458 149 S N -1.998 113.673 115.700 -0.049 0.000 2.062 149 S HA 0.522 4.992 4.470 -0.000 0.000 0.163 149 S C 0.564 175.159 174.600 -0.007 0.000 1.612 149 S CA 0.225 58.408 58.200 -0.029 0.000 1.251 149 S CB 0.936 64.119 63.200 -0.028 0.000 1.174 149 S HN 0.684 nan 8.310 nan 0.000 0.428 150 Q N -0.191 119.607 119.800 -0.004 0.000 2.113 150 Q HA 0.669 5.009 4.340 -0.000 0.000 0.225 150 Q C 0.514 176.517 176.000 0.006 0.000 0.786 150 Q CA 1.310 57.120 55.803 0.012 0.000 0.989 150 Q CB -0.886 27.865 28.738 0.022 0.000 1.174 150 Q HN 1.798 nan 8.270 nan 0.000 0.470 163 N N 0.282 119.025 118.700 0.072 0.000 3.112 163 N HA 0.407 5.147 4.740 -0.000 0.000 0.270 163 N C 0.531 176.325 175.510 0.474 0.000 1.385 163 N CA -0.197 52.980 53.050 0.211 0.000 0.986 163 N CB -0.664 37.932 38.487 0.182 0.000 1.261 163 N HN 0.541 nan 8.380 nan 0.000 0.495 164 W N 0.261 121.614 121.300 0.089 0.000 2.161 164 W HA -0.125 4.534 4.660 -0.002 0.000 0.306 164 W C 1.334 177.974 176.519 0.203 0.000 1.069 164 W CA 0.549 57.968 57.345 0.124 0.000 1.145 164 W CB 0.021 29.517 29.460 0.059 0.000 1.197 164 W HN 0.418 nan 8.180 nan 0.000 0.463 165 N N 1.022 119.967 118.700 0.408 0.000 2.314 165 N HA -0.189 4.551 4.740 -0.000 0.000 0.191 165 N C 0.788 176.480 175.510 0.303 0.000 1.007 165 N CA 1.864 55.093 53.050 0.299 0.000 0.883 165 N CB -0.769 37.845 38.487 0.211 0.000 0.969 165 N HN 0.304 nan 8.380 nan 0.000 0.441 166 D N 0.389 120.957 120.400 0.280 0.000 2.084 166 D HA -0.118 4.521 4.640 -0.000 0.000 0.196 166 D C 1.986 178.421 176.300 0.224 0.000 0.985 166 D CA 1.661 55.793 54.000 0.221 0.000 0.826 166 D CB -0.611 40.304 40.800 0.193 0.000 0.978 166 D HN 0.552 nan 8.370 nan 0.000 0.456 167 E N 1.533 121.904 120.200 0.285 0.000 2.150 167 E HA -0.145 4.204 4.350 -0.000 0.000 0.193 167 E C 1.742 178.468 176.600 0.209 0.000 0.985 167 E CA 0.866 57.423 56.400 0.262 0.000 0.814 167 E CB -1.584 28.330 29.700 0.357 0.000 0.752 167 E HN 0.524 nan 8.360 nan 0.000 0.466 168 W N 1.294 122.647 121.300 0.088 0.000 2.418 168 W HA -0.123 4.539 4.660 0.004 0.000 0.292 168 W C 0.918 177.398 176.519 -0.065 0.000 1.213 168 W CA 1.582 58.889 57.345 -0.064 0.000 1.283 168 W CB -0.036 29.427 29.460 0.006 0.000 1.119 168 W HN 0.270 nan 8.180 nan 0.000 0.542 169 D N 0.515 120.985 120.400 0.117 0.000 2.182 169 D HA -0.233 4.407 4.640 -0.000 0.000 0.201 169 D C 1.702 177.945 176.300 -0.095 0.000 0.986 169 D CA 1.667 55.671 54.000 0.008 0.000 0.847 169 D CB -0.667 40.193 40.800 0.101 0.000 0.942 169 D HN 0.250 nan 8.370 nan 0.000 0.467 170 N N 0.496 119.160 118.700 -0.060 0.000 2.120 170 N HA -0.127 4.613 4.740 -0.000 0.000 0.188 170 N C 1.936 177.358 175.510 -0.146 0.000 1.024 170 N CA 0.933 53.947 53.050 -0.061 0.000 0.852 170 N CB -0.336 38.147 38.487 -0.007 0.000 1.003 170 N HN 0.138 nan 8.380 nan 0.000 0.424 171 L N 0.582 121.618 121.223 -0.313 0.000 1.976 171 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 171 L C 2.357 179.048 176.870 -0.298 0.000 1.071 171 L CA 1.556 56.161 54.840 -0.391 0.000 0.746 171 L CB -0.869 40.690 42.059 -0.834 0.000 0.890 171 L HN 0.291 nan 8.230 nan 0.000 0.432 172 I N -0.820 119.435 120.570 -0.526 0.000 2.236 172 I HA -0.319 3.851 4.170 -0.000 0.000 0.249 172 I C 2.965 179.026 176.117 -0.093 0.000 1.102 172 I CA 1.975 63.051 61.300 -0.374 0.000 1.365 172 I CB -1.185 36.565 38.000 -0.416 0.000 1.051 172 I HN 0.178 nan 8.210 nan 0.000 0.420 173 K N 1.591 121.962 120.400 -0.048 0.000 2.057 173 K HA -0.022 4.298 4.320 -0.000 0.000 0.207 173 K C 1.917 178.563 176.600 0.077 0.000 1.049 173 K CA 2.039 58.374 56.287 0.080 0.000 0.931 173 K CB -1.091 31.427 32.500 0.030 0.000 0.714 173 K HN 0.462 nan 8.250 nan 0.000 0.440 174 M N 0.135 119.736 119.600 0.001 0.000 2.213 174 M HA -0.032 4.447 4.480 -0.000 0.000 0.263 174 M C 2.669 178.902 176.300 -0.111 0.000 1.062 174 M CA 1.315 56.590 55.300 -0.041 0.000 1.105 174 M CB -0.267 32.308 32.600 -0.041 0.000 1.385 174 M HN 0.456 nan 8.290 nan 0.000 0.417 175 A N -0.170 122.591 122.820 -0.097 0.000 2.178 175 A HA -0.061 4.258 4.320 -0.000 0.000 0.218 175 A C 1.393 179.027 177.584 0.083 0.000 1.157 175 A CA 0.767 52.744 52.037 -0.100 0.000 0.689 175 A CB -0.540 18.456 19.000 -0.007 0.000 0.787 175 A HN 0.435 nan 8.150 nan 0.000 0.465 176 S N -1.025 114.708 115.700 0.054 0.000 2.573 176 S HA 0.152 4.622 4.470 -0.000 0.000 0.277 176 S C 1.474 175.856 174.600 -0.364 0.000 1.346 176 S CA 0.519 58.405 58.200 -0.522 0.000 1.034 176 S CB 0.818 63.741 63.200 -0.462 0.000 0.879 176 S HN 0.548 nan 8.310 nan 0.000 0.528 177 T N 1.841 116.120 114.554 -0.458 0.000 3.035 177 T HA -0.028 4.321 4.350 -0.000 0.000 0.268 177 T C 0.462 175.141 174.700 -0.035 0.000 1.109 177 T CA 1.171 63.124 62.100 -0.245 0.000 1.119 177 T CB -0.799 67.930 68.868 -0.231 0.000 0.900 177 T HN 0.859 nan 8.240 nan 0.000 0.503 178 D N 0.952 121.287 120.400 -0.108 0.000 2.377 178 D HA 0.251 4.891 4.640 -0.000 0.000 0.245 178 D C 0.325 176.635 176.300 0.017 0.000 1.196 178 D CA -0.383 53.598 54.000 -0.032 0.000 0.962 178 D CB 0.104 40.858 40.800 -0.076 0.000 1.127 178 D HN 0.100 nan 8.370 nan 0.000 0.471 179 T N -1.055 113.496 114.554 -0.004 0.000 2.898 179 T HA 0.414 4.764 4.350 -0.000 0.000 0.301 179 T C -2.308 172.385 174.700 -0.012 0.000 1.049 179 T CA -1.338 60.750 62.100 -0.019 0.000 1.095 179 T CB 0.260 69.099 68.868 -0.049 0.000 0.976 179 T HN 0.290 nan 8.240 nan 0.000 0.539 180 P HA 0.321 nan 4.420 nan 0.000 0.284 180 P C 0.267 177.561 177.300 -0.009 0.000 1.253 180 P CA -0.424 62.674 63.100 -0.004 0.000 0.800 180 P CB 0.630 32.331 31.700 0.002 0.000 0.961 181 M N 0.417 120.015 119.600 -0.003 0.000 2.654 181 M HA 0.495 4.975 4.480 -0.000 0.000 0.217 181 M C 0.684 176.984 176.300 -0.001 0.000 1.183 181 M CA 0.549 55.848 55.300 -0.002 0.000 0.991 181 M CB -1.461 31.140 32.600 0.003 0.000 1.749 181 M HN 0.547 nan 8.290 nan 0.000 0.475 186 L N -1.399 119.812 121.223 -0.020 0.000 2.664 186 L HA 0.799 5.138 4.340 -0.000 0.000 0.253 186 L C 1.945 178.781 176.870 -0.056 0.000 1.293 186 L CA 0.185 55.005 54.840 -0.034 0.000 1.280 186 L CB 0.430 42.477 42.059 -0.021 0.000 1.993 186 L HN 0.469 nan 8.230 nan 0.000 0.577 187 Q N -1.220 118.519 119.800 -0.102 0.000 2.245 187 Q HA 0.125 4.464 4.340 -0.000 0.000 0.201 187 Q C -0.517 175.262 176.000 -0.370 0.000 0.955 187 Q CA 1.050 56.701 55.803 -0.254 0.000 0.870 187 Q CB -0.128 28.405 28.738 -0.341 0.000 0.945 187 Q HN 0.614 nan 8.270 nan 0.000 0.461 188 Y N -0.237 120.056 120.300 -0.012 0.000 2.602 188 Y HA 0.396 4.946 4.550 0.000 0.000 0.342 188 Y C -0.248 175.631 175.900 -0.035 0.000 1.029 188 Y CA -1.781 56.298 58.100 -0.035 0.000 1.080 188 Y CB 1.243 39.676 38.460 -0.045 0.000 1.284 188 Y HN -0.065 nan 8.280 nan 0.000 0.485 189 N N 0.877 119.659 118.700 0.138 0.000 2.497 189 N HA 0.079 4.819 4.740 -0.000 0.000 0.268 189 N C -0.959 174.568 175.510 0.027 0.000 1.171 189 N CA 0.118 53.194 53.050 0.044 0.000 0.948 189 N CB 1.019 39.500 38.487 -0.009 0.000 1.069 189 N HN 0.520 nan 8.380 nan 0.000 0.460 190 S N 2.548 118.279 115.700 0.051 0.000 2.533 190 S HA 0.170 4.640 4.470 -0.000 0.000 0.282 190 S C 0.840 175.467 174.600 0.045 0.000 1.304 190 S CA -0.412 57.839 58.200 0.085 0.000 1.063 190 S CB 0.585 63.862 63.200 0.127 0.000 0.881 190 S HN 0.301 nan 8.310 nan 0.000 0.493 191 L N 2.296 123.544 121.223 0.041 0.000 2.454 191 L HA 0.563 4.903 4.340 -0.000 0.000 0.256 191 L C 0.612 177.610 176.870 0.213 0.000 1.136 191 L CA -0.421 54.418 54.840 -0.002 0.000 0.804 191 L CB 0.663 42.631 42.059 -0.152 0.000 1.181 191 L HN 0.672 nan 8.230 nan 0.000 0.469 192 E N -0.735 119.697 120.200 0.386 0.000 2.433 192 E HA 0.147 4.497 4.350 -0.000 0.000 0.273 192 E C 0.262 176.965 176.600 0.172 0.000 0.950 192 E CA -0.504 56.032 56.400 0.227 0.000 0.796 192 E CB 1.523 31.302 29.700 0.132 0.000 1.330 192 E HN 0.674 nan 8.360 nan 0.000 0.455 193 E N 1.053 121.360 120.200 0.179 0.000 2.149 193 E HA -0.317 4.033 4.350 -0.000 0.000 0.215 193 E C 1.790 178.672 176.600 0.470 0.000 1.055 193 E CA 2.200 58.778 56.400 0.297 0.000 0.870 193 E CB -0.736 29.145 29.700 0.301 0.000 0.764 193 E HN 0.513 nan 8.360 nan 0.000 0.463 194 I N 1.507 122.277 120.570 0.334 0.000 2.194 194 I HA -0.251 3.918 4.170 -0.000 0.000 0.246 194 I C 2.362 178.425 176.117 -0.091 0.000 1.093 194 I CA 1.965 63.285 61.300 0.034 0.000 1.355 194 I CB -1.193 36.493 38.000 -0.524 0.000 1.046 194 I HN 0.125 nan 8.210 nan 0.000 0.413 195 H N 0.493 119.523 119.070 -0.067 0.000 2.352 195 H HA -0.080 4.476 4.556 -0.000 0.000 0.299 195 H C 2.327 177.577 175.328 -0.130 0.000 1.097 195 H CA 1.643 57.596 56.048 -0.157 0.000 1.311 195 H CB -0.301 29.353 29.762 -0.179 0.000 1.377 195 H HN 0.262 nan 8.280 nan 0.000 0.504 196 I N -0.048 120.521 120.570 -0.000 0.000 2.118 196 I HA -0.316 3.853 4.170 -0.000 0.000 0.241 196 I C 2.149 178.266 176.117 0.001 0.000 1.070 196 I CA 1.558 62.742 61.300 -0.194 0.000 1.327 196 I CB -0.455 37.182 38.000 -0.604 0.000 1.034 196 I HN 0.204 nan 8.210 nan 0.000 0.405 197 F N 1.476 121.574 119.950 0.245 0.000 2.154 197 F HA -0.219 4.307 4.527 -0.001 0.000 0.301 197 F C 2.327 178.152 175.800 0.041 0.000 1.087 197 F CA 1.593 59.806 58.000 0.355 0.000 1.274 197 F CB -0.223 39.149 39.000 0.619 0.000 1.009 197 F HN -0.230 nan 8.300 nan 0.000 0.485 198 V N 0.439 120.288 119.914 -0.107 0.000 2.323 198 V HA -0.259 3.861 4.120 -0.000 0.000 0.244 198 V C 2.441 178.417 176.094 -0.197 0.000 1.041 198 V CA 1.531 63.580 62.300 -0.417 0.000 1.025 198 V CB -0.762 30.694 31.823 -0.613 0.000 0.656 198 V HN 0.406 nan 8.190 nan 0.000 0.451 199 L N 1.287 122.430 121.223 -0.133 0.000 1.990 199 L HA -0.255 4.084 4.340 -0.000 0.000 0.213 199 L C 2.744 179.568 176.870 -0.076 0.000 1.072 199 L CA 3.116 57.902 54.840 -0.090 0.000 0.755 199 L CB -1.209 40.764 42.059 -0.144 0.000 0.889 199 L HN 0.707 nan 8.230 nan 0.000 0.432 200 C N -0.105 119.118 119.300 -0.129 0.000 2.419 200 C HA -0.084 4.376 4.460 -0.000 0.000 0.283 200 C C 2.359 177.300 174.990 -0.081 0.000 1.373 200 C CA 0.795 59.738 59.018 -0.125 0.000 1.781 200 C CB -1.356 26.301 27.740 -0.140 0.000 1.886 200 C HN 0.581 nan 8.230 nan 0.000 0.520 201 N N 0.970 119.631 118.700 -0.066 0.000 2.395 201 N HA 0.155 4.895 4.740 -0.000 0.000 0.175 201 N C 1.675 177.401 175.510 0.360 0.000 1.029 201 N CA 1.160 54.298 53.050 0.146 0.000 0.897 201 N CB -0.154 38.362 38.487 0.049 0.000 0.991 201 N HN 0.629 nan 8.380 nan 0.000 0.441 202 I N 0.928 121.625 120.570 0.212 0.000 2.286 202 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 202 I C 1.976 178.251 176.117 0.263 0.000 1.104 202 I CA 0.820 62.286 61.300 0.276 0.000 1.397 202 I CB -0.137 37.999 38.000 0.225 0.000 1.072 202 I HN 0.022 nan 8.210 nan 0.000 0.417 203 L N 0.021 121.333 121.223 0.148 0.000 2.217 203 L HA -0.042 4.298 4.340 -0.000 0.000 0.211 203 L C 0.881 177.663 176.870 -0.146 0.000 1.107 203 L CA 0.529 55.403 54.840 0.058 0.000 0.783 203 L CB -0.330 41.704 42.059 -0.041 0.000 0.919 203 L HN 0.236 nan 8.230 nan 0.000 0.442 204 R N 0.032 120.413 120.500 -0.198 0.000 3.423 204 R HA -0.171 4.169 4.340 -0.000 0.000 0.271 204 R C 0.016 176.260 176.300 -0.095 0.000 1.093 204 R CA 0.417 56.284 56.100 -0.388 0.000 0.730 204 R CB -1.320 28.532 30.300 -0.747 0.000 1.190 204 R HN 0.345 nan 8.270 nan 0.000 0.437 205 R N -0.100 120.378 120.500 -0.038 0.000 2.548 205 R HA 0.381 4.721 4.340 -0.000 0.000 0.280 205 R C -2.800 173.484 176.300 -0.027 0.000 1.061 205 R CA -2.052 54.070 56.100 0.036 0.000 0.915 205 R CB 1.770 32.118 30.300 0.081 0.000 1.210 205 R HN -0.242 nan 8.270 nan 0.000 0.442 206 P HA 0.053 nan 4.420 nan 0.000 0.269 206 P C -0.787 176.482 177.300 -0.052 0.000 1.211 206 P CA 0.243 63.336 63.100 -0.011 0.000 0.781 206 P CB 0.469 32.190 31.700 0.034 0.000 0.877 207 I N 2.706 123.255 120.570 -0.036 0.000 2.517 207 I HA 0.311 4.481 4.170 -0.000 0.000 0.280 207 I C 0.233 176.343 176.117 -0.012 0.000 1.061 207 I CA -0.783 60.446 61.300 -0.118 0.000 1.091 207 I CB 1.085 38.939 38.000 -0.244 0.000 1.205 207 I HN 0.271 nan 8.210 nan 0.000 0.459 208 I N 5.930 126.498 120.570 -0.002 0.000 2.499 208 I HA 0.659 4.829 4.170 -0.000 0.000 0.296 208 I C -1.155 174.994 176.117 0.052 0.000 0.992 208 I CA -0.321 61.029 61.300 0.083 0.000 1.297 208 I CB 1.826 39.882 38.000 0.093 0.000 1.410 208 I HN 0.214 nan 8.210 nan 0.000 0.507 209 V N 7.253 127.238 119.914 0.117 0.000 2.588 209 V HA 0.430 4.549 4.120 -0.000 0.000 0.304 209 V C -0.088 176.085 176.094 0.132 0.000 1.042 209 V CA -0.606 61.763 62.300 0.114 0.000 0.877 209 V CB 1.775 33.668 31.823 0.117 0.000 0.996 209 V HN 0.516 nan 8.190 nan 0.000 0.425 210 I N 4.639 125.281 120.570 0.120 0.000 2.328 210 I HA 0.592 4.762 4.170 -0.000 0.000 0.287 210 I C 0.463 176.645 176.117 0.108 0.000 1.012 210 I CA 0.289 61.659 61.300 0.117 0.000 1.195 210 I CB 1.060 39.125 38.000 0.109 0.000 1.350 210 I HN 0.824 nan 8.210 nan 0.000 0.464 211 S N 5.065 120.828 115.700 0.105 0.000 2.911 211 S HA 0.691 5.161 4.470 -0.000 0.000 0.319 211 S C -0.740 173.900 174.600 0.067 0.000 1.154 211 S CA -0.761 57.499 58.200 0.101 0.000 0.857 211 S CB 2.218 65.498 63.200 0.133 0.000 1.279 211 S HN 0.424 nan 8.310 nan 0.000 0.593 229 V N -1.357 118.547 119.914 -0.016 0.000 3.471 229 V HA 0.419 4.539 4.120 -0.000 0.000 0.258 229 V C 1.412 177.560 176.094 0.091 0.000 1.192 229 V CA 0.393 62.692 62.300 -0.002 0.000 1.116 229 V CB -0.066 31.624 31.823 -0.221 0.000 0.792 229 V HN 0.639 nan 8.190 nan 0.000 0.459 230 G N 0.375 109.229 108.800 0.089 0.000 2.272 230 G HA2 0.473 4.433 3.960 -0.000 0.000 0.247 230 G HA3 0.473 4.433 3.960 -0.000 0.000 0.247 230 G C 0.265 175.330 174.900 0.276 0.000 1.272 230 G CA 0.858 46.051 45.100 0.155 0.000 0.921 230 G HN 1.215 nan 8.290 nan 0.000 0.495 231 G N 0.807 109.789 108.800 0.303 0.000 2.367 231 G HA2 0.337 4.297 3.960 -0.000 0.000 0.272 231 G HA3 0.337 4.297 3.960 -0.000 0.000 0.272 231 G C -1.288 173.800 174.900 0.314 0.000 1.271 231 G CA -0.914 44.371 45.100 0.308 0.000 0.893 231 G HN 0.775 nan 8.290 nan 0.000 0.485 232 I N 0.908 121.628 120.570 0.249 0.000 2.389 232 I HA 0.451 4.621 4.170 -0.000 0.000 0.288 232 I C -1.251 174.998 176.117 0.220 0.000 0.999 232 I CA -0.675 60.772 61.300 0.246 0.000 1.129 232 I CB 1.681 39.774 38.000 0.155 0.000 1.288 232 I HN 0.339 nan 8.210 nan 0.000 0.444 233 Y N 6.506 126.856 120.300 0.083 0.000 2.335 233 Y HA 0.619 5.168 4.550 -0.001 0.000 0.338 233 Y C -0.434 175.480 175.900 0.024 0.000 0.977 233 Y CA -0.984 57.191 58.100 0.126 0.000 1.114 233 Y CB 1.436 39.940 38.460 0.073 0.000 1.182 233 Y HN 0.303 nan 8.280 nan 0.000 0.463 234 L N 5.114 126.419 121.223 0.136 0.000 2.341 234 L HA 0.600 4.939 4.340 -0.000 0.000 0.267 234 L C -2.326 174.341 176.870 -0.339 0.000 1.009 234 L CA -2.280 52.486 54.840 -0.123 0.000 0.819 234 L CB 1.454 43.425 42.059 -0.147 0.000 1.323 234 L HN 0.356 nan 8.230 nan 0.000 0.425 235 P HA 0.161 nan 4.420 nan 0.000 0.226 235 P C 0.852 178.037 177.300 -0.191 0.000 1.783 235 P CA 0.069 63.028 63.100 -0.235 0.000 0.980 235 P CB -0.074 31.586 31.700 -0.066 0.000 1.967 236 L N 0.035 121.164 121.223 -0.156 0.000 2.131 236 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 236 L C 1.834 178.890 176.870 0.309 0.000 1.092 236 L CA 1.241 56.173 54.840 0.154 0.000 0.759 236 L CB -0.974 41.336 42.059 0.418 0.000 0.903 236 L HN 0.426 nan 8.230 nan 0.000 0.435 237 H N -2.343 116.712 119.070 -0.025 0.000 2.689 237 H HA -0.012 4.543 4.556 -0.000 0.000 0.290 237 H C -0.795 174.258 175.328 -0.458 0.000 1.089 237 H CA -0.237 55.661 56.048 -0.250 0.000 1.194 237 H CB -0.301 29.224 29.762 -0.395 0.000 1.289 237 H HN 0.270 nan 8.280 nan 0.000 0.616 238 W N 0.349 121.743 121.300 0.156 0.000 3.439 238 W HA 0.236 4.895 4.660 -0.001 0.000 0.323 238 W C -2.628 174.031 176.519 0.233 0.000 1.174 238 W CA -2.533 54.890 57.345 0.130 0.000 1.224 238 W CB 1.036 30.548 29.460 0.086 0.000 1.348 238 W HN -0.114 nan 8.180 nan 0.000 0.498 239 P HA 0.061 nan 4.420 nan 0.000 0.263 239 P C 0.591 178.086 177.300 0.325 0.000 1.195 239 P CA 0.454 63.724 63.100 0.283 0.000 0.762 239 P CB 0.852 32.660 31.700 0.179 0.000 0.799 240 A N 4.153 127.095 122.820 0.202 0.000 2.042 240 A HA -0.294 4.026 4.320 -0.000 0.000 0.222 240 A C 1.722 179.352 177.584 0.077 0.000 1.167 240 A CA 1.673 53.786 52.037 0.127 0.000 0.649 240 A CB -1.102 17.629 19.000 -0.448 0.000 0.809 240 A HN 0.664 nan 8.150 nan 0.000 0.457 241 Q N -0.159 119.666 119.800 0.042 0.000 2.576 241 Q HA -0.122 4.218 4.340 -0.000 0.000 0.218 241 Q C 0.366 176.402 176.000 0.060 0.000 0.983 241 Q CA 1.220 57.042 55.803 0.031 0.000 0.920 241 Q CB -0.263 28.492 28.738 0.028 0.000 0.973 241 Q HN 1.000 nan 8.270 nan 0.000 0.528 242 E N -0.818 119.441 120.200 0.099 0.000 4.176 242 E HA 0.293 4.642 4.350 -0.000 0.000 0.222 242 E C -0.963 175.653 176.600 0.028 0.000 1.142 242 E CA -0.539 55.907 56.400 0.077 0.000 1.400 242 E CB -0.106 29.648 29.700 0.090 0.000 1.206 242 E HN 0.250 nan 8.360 nan 0.000 0.413 243 C N -1.663 117.679 119.300 0.071 0.000 3.291 243 C HA 0.559 5.019 4.460 -0.000 0.000 0.316 243 C C -0.358 174.721 174.990 0.149 0.000 1.391 243 C CA -1.298 57.759 59.018 0.066 0.000 1.394 243 C CB 0.107 27.820 27.740 -0.045 0.000 1.744 243 C HN 0.500 nan 8.230 nan 0.000 0.461 244 Y N 0.802 121.159 120.300 0.096 0.000 2.526 244 Y HA 0.281 4.830 4.550 -0.000 0.000 0.330 244 Y C 1.537 177.466 175.900 0.048 0.000 1.156 244 Y CA 0.504 58.651 58.100 0.079 0.000 1.419 244 Y CB 0.600 39.109 38.460 0.082 0.000 1.250 244 Y HN 0.649 nan 8.280 nan 0.000 0.540 245 R N 4.161 124.434 120.500 -0.379 0.000 2.388 245 R HA 0.104 4.444 4.340 -0.000 0.000 0.247 245 R C -1.335 174.716 176.300 -0.416 0.000 0.931 245 R CA -0.063 55.840 56.100 -0.328 0.000 1.082 245 R CB 0.207 30.278 30.300 -0.382 0.000 1.135 245 R HN 0.503 nan 8.270 nan 0.000 0.525 246 Y N 0.502 120.744 120.300 -0.097 0.000 2.352 246 Y HA 0.339 4.888 4.550 -0.001 0.000 0.339 246 Y C -2.041 173.936 175.900 0.129 0.000 0.992 246 Y CA -3.283 54.849 58.100 0.053 0.000 1.100 246 Y CB 1.046 39.589 38.460 0.138 0.000 1.192 246 Y HN -0.073 nan 8.280 nan 0.000 0.458 247 P HA 0.145 nan 4.420 nan 0.000 0.271 247 P C -0.632 176.597 177.300 -0.117 0.000 1.244 247 P CA -0.036 63.088 63.100 0.040 0.000 0.793 247 P CB 0.883 32.597 31.700 0.024 0.000 0.984 248 I N 0.285 120.651 120.570 -0.340 0.000 2.362 248 I HA 0.233 4.402 4.170 -0.000 0.000 0.289 248 I C -0.500 175.198 176.117 -0.699 0.000 0.994 248 I CA -0.858 59.908 61.300 -0.889 0.000 1.158 248 I CB 1.560 39.158 38.000 -0.670 0.000 1.315 248 I HN -0.079 nan 8.210 nan 0.000 0.451 249 V N 7.569 126.981 119.914 -0.837 0.000 2.394 249 V HA 0.486 4.605 4.120 -0.000 0.000 0.282 249 V C 0.049 176.106 176.094 -0.062 0.000 1.031 249 V CA -0.463 61.717 62.300 -0.200 0.000 0.881 249 V CB 1.559 33.416 31.823 0.058 0.000 0.982 249 V HN 0.482 nan 8.190 nan 0.000 0.451 250 L N 3.566 124.785 121.223 -0.007 0.000 2.354 250 L HA 0.861 5.200 4.340 -0.000 0.000 0.264 250 L C 0.446 177.389 176.870 0.122 0.000 1.008 250 L CA -0.612 54.278 54.840 0.083 0.000 0.819 250 L CB 2.296 44.423 42.059 0.115 0.000 1.339 250 L HN 0.734 nan 8.230 nan 0.000 0.420 251 G N 0.109 108.980 108.800 0.118 0.000 2.420 251 G HA2 0.548 4.508 3.960 -0.000 0.000 0.331 251 G HA3 0.548 4.508 3.960 -0.000 0.000 0.331 251 G C -2.226 172.694 174.900 0.033 0.000 1.168 251 G CA -0.257 44.886 45.100 0.072 0.000 0.936 251 G HN 0.467 nan 8.290 nan 0.000 0.479 252 Y N 1.014 121.206 120.300 -0.181 0.000 2.373 252 Y HA 0.552 5.101 4.550 -0.002 0.000 0.336 252 Y C -1.274 174.475 175.900 -0.252 0.000 0.979 252 Y CA -0.786 57.080 58.100 -0.390 0.000 1.080 252 Y CB 2.581 40.710 38.460 -0.551 0.000 1.190 252 Y HN 0.655 nan 8.280 nan 0.000 0.446 253 D N 2.269 122.204 120.400 -0.776 0.000 2.803 253 D HA 0.295 4.935 4.640 -0.000 0.000 0.218 253 D C -0.903 175.052 176.300 -0.574 0.000 1.245 253 D CA 0.213 53.896 54.000 -0.529 0.000 0.821 253 D CB 1.596 42.260 40.800 -0.226 0.000 1.626 253 D HN 0.632 nan 8.370 nan 0.000 0.487 254 S N 3.647 119.069 115.700 -0.463 0.000 3.477 254 S HA -0.317 4.153 4.470 -0.000 0.000 0.371 254 S C 0.355 174.826 174.600 -0.215 0.000 0.965 254 S CA 1.056 59.095 58.200 -0.267 0.000 1.239 254 S CB -2.189 60.977 63.200 -0.057 0.000 0.918 254 S HN 0.850 nan 8.310 nan 0.000 0.498 255 H N -2.587 116.187 119.070 -0.494 0.000 2.820 255 H HA -0.215 4.343 4.556 0.003 0.000 0.295 255 H C 0.136 175.343 175.328 -0.201 0.000 1.187 255 H CA 1.625 57.515 56.048 -0.265 0.000 1.144 255 H CB -1.963 27.809 29.762 0.016 0.000 1.354 255 H HN 1.044 nan 8.280 nan 0.000 0.395 256 H N -0.873 117.848 119.070 -0.583 0.000 2.679 256 H HA 0.522 5.077 4.556 -0.001 0.000 0.360 256 H C -1.224 173.917 175.328 -0.313 0.000 1.105 256 H CA -0.832 55.067 56.048 -0.249 0.000 1.196 256 H CB 0.783 30.460 29.762 -0.142 0.000 1.636 256 H HN 0.031 nan 8.280 nan 0.000 0.531 257 F N 3.763 123.450 119.950 -0.438 0.000 2.422 257 F HA 0.596 5.122 4.527 -0.002 0.000 0.333 257 F C -0.449 175.075 175.800 -0.459 0.000 1.095 257 F CA -0.498 57.343 58.000 -0.266 0.000 1.038 257 F CB 1.670 40.645 39.000 -0.042 0.000 1.156 257 F HN 0.300 nan 8.300 nan 0.000 0.483 258 V N 3.805 123.708 119.914 -0.018 0.000 2.971 258 V HA 0.445 4.565 4.120 -0.000 0.000 0.309 258 V C -2.492 173.635 176.094 0.054 0.000 1.130 258 V CA -2.189 60.086 62.300 -0.042 0.000 0.964 258 V CB 2.782 34.554 31.823 -0.086 0.000 1.029 258 V HN 0.454 nan 8.190 nan 0.000 0.427 259 P HA 0.349 nan 4.420 nan 0.000 0.282 259 P C -0.822 176.528 177.300 0.084 0.000 1.274 259 P CA -0.073 63.099 63.100 0.120 0.000 0.770 259 P CB 0.394 32.140 31.700 0.077 0.000 0.867 260 L N 4.364 125.675 121.223 0.147 0.000 2.315 260 L HA 0.267 4.607 4.340 -0.000 0.000 0.278 260 L C 0.117 177.033 176.870 0.075 0.000 1.088 260 L CA -0.745 54.144 54.840 0.081 0.000 0.899 260 L CB 0.333 42.442 42.059 0.084 0.000 1.277 260 L HN 0.108 nan 8.230 nan 0.000 0.431 261 V N 0.410 120.272 119.914 -0.087 0.000 2.863 261 V HA 0.380 4.500 4.120 -0.000 0.000 0.307 261 V C 0.635 176.621 176.094 -0.181 0.000 1.061 261 V CA -0.707 61.447 62.300 -0.242 0.000 1.024 261 V CB 1.592 33.194 31.823 -0.368 0.000 1.049 261 V HN 0.679 nan 8.190 nan 0.000 0.471 262 T N 2.936 117.373 114.554 -0.196 0.000 2.845 262 T HA 0.519 4.869 4.350 -0.000 0.000 0.288 262 T C -0.472 174.126 174.700 -0.170 0.000 0.980 262 T CA -0.423 61.593 62.100 -0.140 0.000 1.071 262 T CB 0.488 69.300 68.868 -0.094 0.000 0.941 262 T HN 0.514 nan 8.240 nan 0.000 0.487 263 L N 4.180 125.314 121.223 -0.148 0.000 2.367 263 L HA 0.356 4.696 4.340 -0.000 0.000 0.275 263 L C 1.271 178.061 176.870 -0.133 0.000 1.129 263 L CA -0.441 54.303 54.840 -0.160 0.000 0.839 263 L CB 0.710 42.688 42.059 -0.135 0.000 1.133 263 L HN 0.725 nan 8.230 nan 0.000 0.453 264 K N 2.343 122.658 120.400 -0.142 0.000 2.878 264 K HA -0.048 4.272 4.320 -0.000 0.000 0.242 264 K C 0.164 176.711 176.600 -0.088 0.000 0.985 264 K CA -0.083 56.135 56.287 -0.115 0.000 1.168 264 K CB -0.807 31.619 32.500 -0.125 0.000 0.993 264 K HN 0.500 nan 8.250 nan 0.000 0.476 265 D N -0.805 119.546 120.400 -0.081 0.000 2.484 265 D HA -0.194 4.446 4.640 -0.000 0.000 0.216 265 D C 0.904 177.177 176.300 -0.044 0.000 1.299 265 D CA 1.191 55.156 54.000 -0.058 0.000 0.875 265 D CB 0.674 41.441 40.800 -0.055 0.000 1.241 265 D HN 0.313 nan 8.370 nan 0.000 0.559 266 S N 0.498 116.180 115.700 -0.030 0.000 2.446 266 S HA 0.352 4.821 4.470 -0.000 0.000 0.225 266 S C 1.012 175.601 174.600 -0.018 0.000 1.016 266 S CA 0.805 58.993 58.200 -0.020 0.000 0.943 266 S CB 0.075 63.271 63.200 -0.008 0.000 0.786 266 S HN 1.030 nan 8.310 nan 0.000 0.508 267 G N 0.876 109.664 108.800 -0.020 0.000 2.346 267 G HA2 0.264 4.224 3.960 -0.000 0.000 0.294 267 G HA3 0.264 4.224 3.960 -0.000 0.000 0.294 267 G C -2.927 171.964 174.900 -0.015 0.000 1.294 267 G CA -0.224 44.866 45.100 -0.017 0.000 0.962 267 G HN 0.093 nan 8.290 nan 0.000 0.508 268 P HA 0.257 nan 4.420 nan 0.000 0.226 268 P C 0.334 177.626 177.300 -0.014 0.000 1.160 268 P CA 0.211 63.305 63.100 -0.010 0.000 0.837 268 P CB 0.118 31.815 31.700 -0.004 0.000 0.860 269 E N 0.461 120.651 120.200 -0.018 0.000 3.483 269 E HA -0.172 4.178 4.350 -0.000 0.000 0.319 269 E C 0.173 176.757 176.600 -0.027 0.000 0.731 269 E CA 0.661 57.045 56.400 -0.027 0.000 1.104 269 E CB -0.575 29.103 29.700 -0.037 0.000 0.841 269 E HN 0.276 nan 8.360 nan 0.000 0.518 270 I N 3.440 123.995 120.570 -0.026 0.000 2.754 270 I HA 0.003 4.173 4.170 -0.000 0.000 0.285 270 I C 0.967 177.070 176.117 -0.023 0.000 1.166 270 I CA -0.010 61.279 61.300 -0.019 0.000 1.417 270 I CB 0.340 38.331 38.000 -0.015 0.000 1.382 270 I HN 0.421 nan 8.210 nan 0.000 0.588 271 R N 4.572 125.066 120.500 -0.010 0.000 2.196 271 R HA 0.805 5.145 4.340 -0.000 0.000 0.340 271 R C -0.815 175.496 176.300 0.018 0.000 1.043 271 R CA -0.520 55.576 56.100 -0.007 0.000 0.883 271 R CB 0.825 31.119 30.300 -0.009 0.000 1.078 271 R HN 0.762 nan 8.270 nan 0.000 0.462 272 A N 2.388 125.211 122.820 0.005 0.000 2.569 272 A HA 0.443 4.763 4.320 -0.000 0.000 0.292 272 A C -1.246 176.334 177.584 -0.007 0.000 1.032 272 A CA -0.886 51.161 52.037 0.018 0.000 0.669 272 A CB 1.406 20.411 19.000 0.009 0.000 1.290 272 A HN 0.465 nan 8.150 nan 0.000 0.422 273 V N -0.499 119.425 119.914 0.017 0.000 2.459 273 V HA 0.651 4.770 4.120 -0.000 0.000 0.295 273 V C -2.750 173.357 176.094 0.021 0.000 1.029 273 V CA -2.419 59.884 62.300 0.006 0.000 0.874 273 V CB 1.190 33.040 31.823 0.045 0.000 0.985 273 V HN 0.666 nan 8.190 nan 0.000 0.438 274 P HA 0.212 nan 4.420 nan 0.000 0.265 274 P C 0.361 177.761 177.300 0.166 0.000 1.193 274 P CA 0.125 63.283 63.100 0.096 0.000 0.765 274 P CB 0.516 32.298 31.700 0.137 0.000 0.823 275 L N 2.756 124.075 121.223 0.159 0.000 2.653 275 L HA 0.149 4.489 4.340 -0.000 0.000 0.232 275 L C 0.838 177.816 176.870 0.180 0.000 1.169 275 L CA -0.088 54.842 54.840 0.149 0.000 0.951 275 L CB -0.230 41.894 42.059 0.108 0.000 1.181 275 L HN 0.259 nan 8.230 nan 0.000 0.460 276 V N -4.974 115.098 119.914 0.264 0.000 3.156 276 V HA 0.649 4.769 4.120 -0.000 0.000 0.310 276 V C -0.954 175.328 176.094 0.313 0.000 1.234 276 V CA -0.910 61.553 62.300 0.272 0.000 1.065 276 V CB 2.452 34.469 31.823 0.324 0.000 1.088 276 V HN -0.024 nan 8.190 nan 0.000 0.451 277 N N 0.018 118.795 118.700 0.129 0.000 2.545 277 N HA 0.784 5.524 4.740 -0.000 0.000 0.289 277 N C -0.597 174.617 175.510 -0.492 0.000 1.279 277 N CA -0.136 52.834 53.050 -0.134 0.000 0.824 277 N CB 2.130 40.548 38.487 -0.113 0.000 1.395 277 N HN 1.127 nan 8.380 nan 0.000 0.526 278 R N -0.518 119.456 120.500 -0.877 0.000 2.278 278 R HA 0.550 4.890 4.340 -0.000 0.000 0.322 278 R C -0.332 175.583 176.300 -0.643 0.000 1.058 278 R CA -0.314 55.186 56.100 -0.999 0.000 0.991 278 R CB -1.195 28.382 30.300 -1.206 0.000 1.140 278 R HN 0.765 nan 8.270 nan 0.000 0.518 279 D N 0.993 121.066 120.400 -0.545 0.000 2.483 279 D HA 0.524 5.164 4.640 -0.000 0.000 0.281 279 D C 0.908 177.010 176.300 -0.330 0.000 1.174 279 D CA 0.237 54.026 54.000 -0.352 0.000 0.938 279 D CB 0.333 40.987 40.800 -0.243 0.000 1.002 279 D HN 1.708 nan 8.370 nan 0.000 0.501 280 R N -0.445 119.859 120.500 -0.327 0.000 3.656 280 R HA 0.141 4.481 4.340 -0.000 0.000 0.297 280 R C 1.810 177.928 176.300 -0.302 0.000 1.166 280 R CA 1.841 57.786 56.100 -0.259 0.000 0.799 280 R CB -2.826 27.373 30.300 -0.168 0.000 1.285 280 R HN 2.522 nan 8.270 nan 0.000 0.477 281 G N -5.481 103.025 108.800 -0.490 0.000 2.218 281 G HA2 0.378 4.338 3.960 -0.000 0.000 0.216 281 G HA3 0.378 4.338 3.960 -0.000 0.000 0.216 281 G C 0.418 174.754 174.900 -0.939 0.000 0.994 281 G CA 1.319 46.050 45.100 -0.615 0.000 0.637 281 G HN 2.272 nan 8.290 nan 0.000 0.505 282 R N -0.553 119.538 120.500 -0.681 0.000 2.875 282 R HA 0.892 5.232 4.340 -0.000 0.000 0.251 282 R C -0.652 175.262 176.300 -0.643 0.000 1.123 282 R CA -0.339 55.444 56.100 -0.529 0.000 1.064 282 R CB 0.414 30.644 30.300 -0.116 0.000 1.205 282 R HN 0.527 nan 8.270 nan 0.000 0.503 283 F N 0.877 120.673 119.950 -0.257 0.000 2.366 283 F HA 0.401 4.928 4.527 -0.000 0.000 0.357 283 F C 1.033 176.791 175.800 -0.071 0.000 1.107 283 F CA -0.451 57.437 58.000 -0.187 0.000 1.208 283 F CB 1.369 40.307 39.000 -0.102 0.000 1.464 283 F HN 0.862 nan 8.300 nan 0.000 0.501 284 E N 2.316 122.516 120.200 -0.000 0.000 2.383 284 E HA 0.088 4.437 4.350 -0.000 0.000 0.257 284 E C 0.072 176.712 176.600 0.067 0.000 1.079 284 E CA -0.478 55.935 56.400 0.022 0.000 0.934 284 E CB -0.440 29.239 29.700 -0.036 0.000 0.978 284 E HN 0.551 nan 8.360 nan 0.000 0.462 285 D N 1.722 122.179 120.400 0.095 0.000 2.360 285 D HA 0.155 4.795 4.640 -0.000 0.000 0.242 285 D C 0.412 176.755 176.300 0.071 0.000 1.184 285 D CA -0.597 53.466 54.000 0.104 0.000 0.930 285 D CB 0.714 41.577 40.800 0.105 0.000 1.161 285 D HN 0.431 nan 8.370 nan 0.000 0.447 286 L N -0.591 120.683 121.223 0.086 0.000 2.461 286 L HA 0.214 4.554 4.340 -0.000 0.000 0.272 286 L C 1.291 178.179 176.870 0.031 0.000 1.197 286 L CA -0.524 54.361 54.840 0.075 0.000 0.836 286 L CB -0.186 41.939 42.059 0.110 0.000 1.105 286 L HN 0.580 nan 8.230 nan 0.000 0.477 287 K N 3.666 124.066 120.400 0.000 0.000 2.166 287 K HA 0.394 4.713 4.320 -0.000 0.000 0.273 287 K C -0.267 176.258 176.600 -0.125 0.000 1.095 287 K CA -0.352 55.867 56.287 -0.113 0.000 0.985 287 K CB -1.051 31.324 32.500 -0.208 0.000 1.172 287 K HN 0.451 nan 8.250 nan 0.000 0.401 288 V N 1.717 121.578 119.914 -0.088 0.000 2.521 288 V HA 0.238 4.357 4.120 -0.000 0.000 0.286 288 V C 0.171 176.138 176.094 -0.212 0.000 1.034 288 V CA -0.951 61.313 62.300 -0.061 0.000 1.045 288 V CB -0.388 31.448 31.823 0.022 0.000 0.974 288 V HN 0.798 nan 8.190 nan 0.000 0.480 289 H N 3.164 122.003 119.070 -0.385 0.000 2.508 289 H HA 0.526 5.082 4.556 -0.000 0.000 0.358 289 H C 0.310 175.384 175.328 -0.424 0.000 1.212 289 H CA -0.806 54.858 56.048 -0.640 0.000 1.356 289 H CB 0.405 29.418 29.762 -1.249 0.000 1.525 289 H HN 0.648 nan 8.280 nan 0.000 0.578 290 F N -1.055 118.776 119.950 -0.200 0.000 3.099 290 F HA -0.277 4.250 4.527 -0.001 0.000 0.276 290 F C -0.036 175.615 175.800 -0.247 0.000 0.914 290 F CA -0.247 57.534 58.000 -0.364 0.000 0.948 290 F CB -1.416 37.052 39.000 -0.886 0.000 0.983 290 F HN 0.267 nan 8.300 nan 0.000 0.638 291 L N 0.175 121.392 121.223 -0.009 0.000 2.439 291 L HA 0.146 4.486 4.340 -0.000 0.000 0.269 291 L C 1.208 178.087 176.870 0.015 0.000 1.179 291 L CA 0.330 55.194 54.840 0.041 0.000 0.828 291 L CB 1.053 43.124 42.059 0.020 0.000 1.106 291 L HN 0.086 nan 8.230 nan 0.000 0.467 292 T N 1.077 115.665 114.554 0.057 0.000 2.860 292 T HA 0.085 4.435 4.350 -0.000 0.000 0.299 292 T C 1.218 175.934 174.700 0.026 0.000 1.045 292 T CA 0.385 62.513 62.100 0.046 0.000 1.071 292 T CB 1.129 70.070 68.868 0.121 0.000 0.985 292 T HN 0.806 nan 8.240 nan 0.000 0.537 293 D N 3.085 123.493 120.400 0.014 0.000 2.149 293 D HA -0.077 4.562 4.640 -0.000 0.000 0.198 293 D C -0.411 175.900 176.300 0.019 0.000 0.990 293 D CA 1.379 55.383 54.000 0.006 0.000 0.839 293 D CB -1.810 38.992 40.800 0.003 0.000 0.948 293 D HN 0.589 nan 8.370 nan 0.000 0.460 294 P HA 0.007 nan 4.420 nan 0.000 0.218 294 P C 1.179 178.503 177.300 0.039 0.000 1.152 294 P CA 1.061 64.182 63.100 0.034 0.000 0.826 294 P CB 0.025 31.748 31.700 0.040 0.000 0.790 295 E N -0.205 120.027 120.200 0.053 0.000 2.051 295 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 295 E C 2.249 178.879 176.600 0.050 0.000 0.991 295 E CA 1.503 57.943 56.400 0.067 0.000 0.799 295 E CB -0.933 28.827 29.700 0.099 0.000 0.748 295 E HN 0.310 nan 8.360 nan 0.000 0.449 296 N N 0.773 119.491 118.700 0.031 0.000 2.519 296 N HA -0.139 4.601 4.740 -0.000 0.000 0.186 296 N C 1.683 177.201 175.510 0.014 0.000 1.062 296 N CA 1.490 54.548 53.050 0.014 0.000 0.910 296 N CB -0.913 37.567 38.487 -0.011 0.000 0.958 296 N HN 0.432 nan 8.380 nan 0.000 0.445 297 E N -0.300 119.911 120.200 0.019 0.000 2.472 297 E HA 0.318 4.667 4.350 -0.000 0.000 0.196 297 E C 1.299 177.912 176.600 0.021 0.000 1.033 297 E CA 0.640 57.050 56.400 0.016 0.000 0.886 297 E CB -0.577 29.131 29.700 0.013 0.000 0.944 297 E HN 0.999 nan 8.360 nan 0.000 0.492 298 M N -1.363 118.255 119.600 0.029 0.000 3.002 298 M HA 0.360 4.840 4.480 -0.000 0.000 0.398 298 M C 1.052 177.377 176.300 0.041 0.000 1.366 298 M CA -0.316 55.003 55.300 0.030 0.000 0.824 298 M CB 0.766 33.383 32.600 0.028 0.000 1.414 298 M HN 0.050 nan 8.290 nan 0.000 0.501 299 K N 0.682 121.108 120.400 0.044 0.000 1.985 299 K HA -0.098 4.221 4.320 -0.000 0.000 0.210 299 K C 1.589 178.223 176.600 0.056 0.000 1.047 299 K CA 1.798 58.120 56.287 0.059 0.000 0.932 299 K CB -0.594 31.937 32.500 0.051 0.000 0.716 299 K HN 0.523 nan 8.250 nan 0.000 0.439 300 E N 1.276 121.501 120.200 0.042 0.000 2.208 300 E HA -0.291 4.059 4.350 -0.000 0.000 0.202 300 E C 2.358 178.975 176.600 0.030 0.000 1.014 300 E CA 2.384 58.806 56.400 0.037 0.000 0.819 300 E CB -0.067 29.650 29.700 0.028 0.000 0.735 300 E HN 0.473 nan 8.360 nan 0.000 0.469 301 K N 0.597 121.012 120.400 0.025 0.000 2.155 301 K HA -0.046 4.274 4.320 -0.000 0.000 0.203 301 K C 2.053 178.657 176.600 0.007 0.000 1.052 301 K CA 1.005 57.298 56.287 0.009 0.000 0.948 301 K CB -0.635 31.867 32.500 0.004 0.000 0.728 301 K HN 0.110 nan 8.250 nan 0.000 0.448 302 L N 0.041 121.290 121.223 0.042 0.000 1.973 302 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 302 L C 2.738 179.673 176.870 0.108 0.000 1.073 302 L CA 1.209 56.096 54.840 0.078 0.000 0.746 302 L CB -0.535 41.630 42.059 0.177 0.000 0.891 302 L HN 0.282 nan 8.230 nan 0.000 0.433 303 L N -0.120 121.179 121.223 0.127 0.000 2.151 303 L HA -0.297 4.043 4.340 -0.000 0.000 0.215 303 L C 2.538 179.445 176.870 0.062 0.000 1.084 303 L CA 1.294 56.203 54.840 0.114 0.000 0.764 303 L CB -0.493 41.619 42.059 0.089 0.000 0.891 303 L HN 0.214 nan 8.230 nan 0.000 0.435 304 K N 0.052 120.468 120.400 0.027 0.000 2.211 304 K HA -0.171 4.148 4.320 -0.000 0.000 0.203 304 K C 1.840 178.420 176.600 -0.033 0.000 1.050 304 K CA 1.360 57.644 56.287 -0.005 0.000 0.945 304 K CB 0.107 32.599 32.500 -0.013 0.000 0.732 304 K HN 0.629 nan 8.250 nan 0.000 0.451 305 E N -2.585 117.583 120.200 -0.053 0.000 2.434 305 E HA -0.018 4.332 4.350 -0.000 0.000 0.207 305 E C 1.403 177.925 176.600 -0.130 0.000 0.929 305 E CA 0.001 56.328 56.400 -0.122 0.000 1.001 305 E CB -0.287 29.303 29.700 -0.183 0.000 1.016 305 E HN 0.293 nan 8.360 nan 0.000 0.502 306 Y N 1.066 121.368 120.300 0.003 0.000 2.420 306 Y HA 0.175 4.726 4.550 0.000 0.000 0.292 306 Y C 1.455 177.337 175.900 -0.031 0.000 1.119 306 Y CA 0.019 58.124 58.100 0.007 0.000 1.229 306 Y CB 0.538 39.029 38.460 0.051 0.000 1.026 306 Y HN 0.001 nan 8.280 nan 0.000 0.554 307 L N -1.020 120.268 121.223 0.107 0.000 2.902 307 L HA 0.397 4.737 4.340 -0.000 0.000 0.229 307 L C -0.523 176.298 176.870 -0.082 0.000 1.324 307 L CA -0.973 53.872 54.840 0.009 0.000 1.230 307 L CB 1.008 43.091 42.059 0.040 0.000 2.134 307 L HN -0.077 nan 8.230 nan 0.000 0.567 308 M N 0.685 120.223 119.600 -0.104 0.000 2.037 308 M HA 0.350 4.830 4.480 -0.000 0.000 0.255 308 M C -1.721 174.542 176.300 -0.062 0.000 0.914 308 M CA -0.318 54.900 55.300 -0.136 0.000 0.986 308 M CB 1.195 33.631 32.600 -0.273 0.000 1.947 308 M HN 0.053 nan 8.290 nan 0.000 0.419 309 V N 4.952 124.844 119.914 -0.036 0.000 2.567 309 V HA 0.618 4.738 4.120 -0.000 0.000 0.289 309 V C -0.021 176.067 176.094 -0.011 0.000 1.049 309 V CA -0.586 61.708 62.300 -0.010 0.000 0.969 309 V CB 1.464 33.288 31.823 0.001 0.000 0.995 309 V HN 0.769 nan 8.190 nan 0.000 0.471 310 I N 0.008 120.577 120.570 -0.002 0.000 2.686 310 I HA 0.660 4.830 4.170 -0.000 0.000 0.295 310 I C -0.582 175.533 176.117 -0.004 0.000 1.114 310 I CA -0.834 60.464 61.300 -0.004 0.000 1.038 310 I CB 2.384 40.384 38.000 0.001 0.000 1.238 310 I HN 0.468 nan 8.210 nan 0.000 0.420 311 E N 5.103 125.297 120.200 -0.011 0.000 2.229 311 E HA 0.563 4.913 4.350 -0.000 0.000 0.283 311 E C -1.056 175.533 176.600 -0.018 0.000 1.030 311 E CA -0.489 55.899 56.400 -0.020 0.000 0.836 311 E CB 2.192 31.875 29.700 -0.029 0.000 1.068 311 E HN 0.469 nan 8.360 nan 0.000 0.401 312 I N 5.248 125.807 120.570 -0.019 0.000 2.466 312 I HA 0.270 4.440 4.170 -0.000 0.000 0.289 312 I C -2.411 173.702 176.117 -0.007 0.000 1.026 312 I CA -2.672 58.623 61.300 -0.009 0.000 1.078 312 I CB 2.221 40.219 38.000 -0.004 0.000 1.249 312 I HN 0.213 nan 8.210 nan 0.000 0.429 313 P HA 0.197 nan 4.420 nan 0.000 0.276 313 P C -1.089 176.250 177.300 0.066 0.000 1.235 313 P CA -0.161 62.956 63.100 0.028 0.000 0.772 313 P CB 0.873 32.590 31.700 0.028 0.000 0.871 314 V N 1.924 121.906 119.914 0.114 0.000 2.567 314 V HA 0.455 4.575 4.120 -0.000 0.000 0.298 314 V C 0.413 176.644 176.094 0.228 0.000 1.047 314 V CA -0.799 61.609 62.300 0.180 0.000 0.880 314 V CB 0.982 32.950 31.823 0.243 0.000 1.009 314 V HN 0.583 nan 8.190 nan 0.000 0.429 315 Q N 2.246 122.163 119.800 0.196 0.000 2.308 315 Q HA 0.509 4.848 4.340 -0.000 0.000 0.313 315 Q C 0.494 176.635 176.000 0.234 0.000 1.075 315 Q CA 0.931 56.851 55.803 0.194 0.000 0.995 315 Q CB 0.461 29.285 28.738 0.144 0.000 1.107 315 Q HN 1.541 nan 8.270 nan 0.000 0.380 316 G N -1.165 107.789 108.800 0.256 0.000 2.721 316 G HA2 0.513 4.472 3.960 -0.000 0.000 0.296 316 G HA3 0.513 4.472 3.960 -0.000 0.000 0.296 316 G C -0.547 174.460 174.900 0.179 0.000 1.383 316 G CA 0.033 45.215 45.100 0.137 0.000 0.788 316 G HN 1.334 nan 8.290 nan 0.000 0.500 317 W N -1.418 119.916 121.300 0.057 0.000 2.902 317 W HA -0.231 4.429 4.660 0.000 0.000 0.278 317 W C 1.803 178.334 176.519 0.019 0.000 1.066 317 W CA 2.213 59.573 57.345 0.024 0.000 0.570 317 W CB -1.768 27.727 29.460 0.058 0.000 2.092 317 W HN 1.996 nan 8.180 nan 0.000 1.423 318 D N -2.981 117.502 120.400 0.139 0.000 2.824 318 D HA -0.381 4.259 4.640 -0.000 0.000 0.192 318 D C 0.796 177.168 176.300 0.119 0.000 1.117 318 D CA 3.060 57.118 54.000 0.096 0.000 1.001 318 D CB -2.083 38.744 40.800 0.046 0.000 1.055 318 D HN 1.599 nan 8.370 nan 0.000 0.390 319 H N -0.912 118.258 119.070 0.167 0.000 3.109 319 H HA 0.621 5.177 4.556 -0.000 0.000 0.298 319 H C 2.751 178.145 175.328 0.111 0.000 1.248 319 H CA 1.021 57.144 56.048 0.125 0.000 1.204 319 H CB -0.998 28.839 29.762 0.126 0.000 1.367 319 H HN 2.007 nan 8.280 nan 0.000 0.592 320 G N 0.274 109.137 108.800 0.106 0.000 2.212 320 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.267 320 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.267 320 G C 0.832 175.796 174.900 0.108 0.000 1.002 320 G CA 1.559 46.715 45.100 0.093 0.000 0.729 320 G HN 1.248 nan 8.290 nan 0.000 0.517 321 T N -0.921 113.724 114.554 0.153 0.000 2.897 321 T HA 0.767 5.117 4.350 -0.000 0.000 0.278 321 T C 0.787 175.620 174.700 0.221 0.000 0.981 321 T CA 0.912 63.111 62.100 0.166 0.000 0.973 321 T CB 1.550 70.516 68.868 0.163 0.000 1.092 321 T HN 1.016 nan 8.240 nan 0.000 0.543 322 T N -0.477 114.205 114.554 0.214 0.000 2.910 322 T HA 0.562 4.911 4.350 -0.000 0.000 0.287 322 T C -1.077 173.832 174.700 0.349 0.000 1.050 322 T CA -0.793 61.455 62.100 0.247 0.000 1.011 322 T CB 1.476 70.430 68.868 0.144 0.000 1.195 322 T HN 0.814 nan 8.240 nan 0.000 0.540 323 H N 0.135 119.315 119.070 0.184 0.000 3.087 323 H HA 0.330 4.886 4.556 -0.000 0.000 0.348 323 H C -1.706 173.620 175.328 -0.002 0.000 1.092 323 H CA -0.621 55.524 56.048 0.162 0.000 1.285 323 H CB 1.696 31.668 29.762 0.351 0.000 1.875 323 H HN 0.585 nan 8.280 nan 0.000 0.512 324 L N 6.985 127.963 121.223 -0.410 0.000 2.265 324 L HA 0.357 4.696 4.340 -0.000 0.000 0.288 324 L C 0.467 177.168 176.870 -0.281 0.000 1.058 324 L CA -0.508 54.178 54.840 -0.256 0.000 0.809 324 L CB 0.631 42.570 42.059 -0.201 0.000 1.179 324 L HN 0.462 nan 8.230 nan 0.000 0.429 325 I N 0.489 120.980 120.570 -0.132 0.000 2.846 325 I HA 0.530 4.700 4.170 -0.000 0.000 0.307 325 I C -0.539 175.570 176.117 -0.015 0.000 1.053 325 I CA -1.016 60.236 61.300 -0.080 0.000 1.050 325 I CB 2.073 40.041 38.000 -0.054 0.000 1.239 325 I HN 0.351 nan 8.210 nan 0.000 0.439 326 N N 2.889 121.601 118.700 0.019 0.000 2.499 326 N HA 0.693 5.433 4.740 -0.000 0.000 0.281 326 N C -0.804 174.738 175.510 0.053 0.000 1.098 326 N CA -0.143 52.926 53.050 0.030 0.000 0.979 326 N CB 1.733 40.242 38.487 0.037 0.000 1.121 326 N HN 0.861 nan 8.380 nan 0.000 0.466 327 A N 0.621 123.463 122.820 0.036 0.000 2.498 327 A HA 0.821 5.141 4.320 -0.000 0.000 0.298 327 A C -1.047 176.557 177.584 0.033 0.000 1.075 327 A CA -0.787 51.273 52.037 0.039 0.000 0.714 327 A CB 1.275 20.286 19.000 0.018 0.000 1.299 327 A HN 0.602 nan 8.150 nan 0.000 0.407 328 A N 1.805 124.651 122.820 0.043 0.000 2.290 328 A HA 0.590 4.910 4.320 -0.000 0.000 0.310 328 A C 0.081 177.701 177.584 0.060 0.000 1.202 328 A CA -0.578 51.483 52.037 0.041 0.000 0.837 328 A CB 0.256 19.285 19.000 0.049 0.000 1.139 328 A HN 0.695 nan 8.150 nan 0.000 0.509 329 K N 2.166 122.603 120.400 0.060 0.000 2.484 329 K HA 0.143 4.463 4.320 -0.000 0.000 0.280 329 K C -0.498 176.256 176.600 0.257 0.000 1.013 329 K CA 0.453 56.820 56.287 0.133 0.000 1.029 329 K CB 0.324 32.912 32.500 0.147 0.000 0.902 329 K HN 0.597 nan 8.250 nan 0.000 0.481 330 L N 1.813 123.168 121.223 0.220 0.000 2.375 330 L HA 0.200 4.540 4.340 -0.000 0.000 0.268 330 L C 0.463 177.400 176.870 0.112 0.000 1.058 330 L CA -0.819 54.152 54.840 0.219 0.000 0.803 330 L CB 1.005 43.135 42.059 0.119 0.000 1.212 330 L HN 0.569 nan 8.230 nan 0.000 0.451 331 D N 0.732 121.126 120.400 -0.011 0.000 2.304 331 D HA 0.127 4.767 4.640 -0.000 0.000 0.247 331 D C -0.527 175.651 176.300 -0.204 0.000 1.089 331 D CA -0.282 53.491 54.000 -0.378 0.000 0.910 331 D CB 1.000 41.651 40.800 -0.249 0.000 1.199 331 D HN 0.486 nan 8.370 nan 0.000 0.426 332 E N 1.104 121.161 120.200 -0.239 0.000 2.197 332 E HA 0.556 4.905 4.350 -0.000 0.000 0.281 332 E C -0.725 175.805 176.600 -0.118 0.000 0.995 332 E CA -1.179 55.136 56.400 -0.141 0.000 0.808 332 E CB 1.255 30.887 29.700 -0.112 0.000 1.093 332 E HN 0.378 nan 8.360 nan 0.000 0.394 333 A N 3.689 126.445 122.820 -0.106 0.000 2.603 333 A HA -0.090 4.230 4.320 -0.000 0.000 0.235 333 A C 0.430 177.976 177.584 -0.063 0.000 1.035 333 A CA 0.807 52.787 52.037 -0.095 0.000 0.755 333 A CB -0.538 18.399 19.000 -0.106 0.000 0.954 333 A HN 0.971 nan 8.150 nan 0.000 0.511 334 N N 1.590 120.267 118.700 -0.038 0.000 2.142 334 N HA 0.123 4.862 4.740 -0.000 0.000 0.233 334 N C -0.670 174.827 175.510 -0.022 0.000 1.335 334 N CA -0.570 52.481 53.050 0.001 0.000 0.837 334 N CB 0.067 38.589 38.487 0.058 0.000 1.238 334 N HN 0.509 nan 8.380 nan 0.000 0.501 335 L N 2.392 123.550 121.223 -0.109 0.000 2.534 335 L HA 0.226 4.565 4.340 -0.000 0.000 0.271 335 L C -1.804 174.941 176.870 -0.208 0.000 1.178 335 L CA -1.037 53.641 54.840 -0.271 0.000 0.907 335 L CB 0.333 42.276 42.059 -0.193 0.000 1.164 335 L HN 0.021 nan 8.230 nan 0.000 0.482 336 P HA 0.065 nan 4.420 nan 0.000 0.274 336 P C 0.584 177.823 177.300 -0.101 0.000 1.264 336 P CA -0.021 62.999 63.100 -0.135 0.000 0.795 336 P CB 0.529 32.154 31.700 -0.126 0.000 1.064 337 K N 0.453 120.819 120.400 -0.058 0.000 1.984 337 K HA -0.190 4.130 4.320 -0.000 0.000 0.209 337 K C 1.800 178.375 176.600 -0.041 0.000 1.046 337 K CA 2.197 58.462 56.287 -0.038 0.000 0.934 337 K CB -1.857 30.631 32.500 -0.019 0.000 0.717 337 K HN 0.692 nan 8.250 nan 0.000 0.438 338 E N -0.539 119.636 120.200 -0.042 0.000 2.108 338 E HA -0.185 4.164 4.350 -0.000 0.000 0.203 338 E C 0.586 177.158 176.600 -0.047 0.000 1.022 338 E CA 1.335 57.712 56.400 -0.037 0.000 0.823 338 E CB -0.408 29.271 29.700 -0.034 0.000 0.744 338 E HN 0.528 nan 8.360 nan 0.000 0.456 339 I N 1.274 121.796 120.570 -0.081 0.000 2.428 339 I HA 0.331 4.501 4.170 -0.000 0.000 0.279 339 I C -1.418 174.644 176.117 -0.091 0.000 1.040 339 I CA -1.405 59.845 61.300 -0.083 0.000 1.171 339 I CB 0.700 38.629 38.000 -0.118 0.000 1.312 339 I HN -0.147 nan 8.210 nan 0.000 0.470 340 N N 6.358 125.035 118.700 -0.039 0.000 2.793 340 N HA 0.216 4.955 4.740 -0.000 0.000 0.251 340 N C 0.073 175.599 175.510 0.027 0.000 1.308 340 N CA -0.282 52.754 53.050 -0.023 0.000 0.781 340 N CB 0.842 39.307 38.487 -0.037 0.000 1.439 340 N HN 0.594 nan 8.380 nan 0.000 0.562 341 L N 1.534 122.789 121.223 0.054 0.000 2.291 341 L HA -0.061 4.278 4.340 -0.000 0.000 0.214 341 L C 2.005 178.961 176.870 0.143 0.000 1.120 341 L CA 0.924 55.825 54.840 0.101 0.000 0.799 341 L CB 0.109 42.247 42.059 0.132 0.000 0.925 341 L HN 0.437 nan 8.230 nan 0.000 0.446 342 V N -2.985 117.000 119.914 0.118 0.000 2.270 342 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 342 V C 1.976 178.203 176.094 0.222 0.000 1.043 342 V CA 1.649 64.063 62.300 0.190 0.000 1.014 342 V CB -0.894 31.006 31.823 0.129 0.000 0.645 342 V HN 0.273 nan 8.190 nan 0.000 0.447 343 D N 0.794 121.270 120.400 0.128 0.000 2.170 343 D HA -0.209 4.430 4.640 -0.000 0.000 0.193 343 D C 1.860 178.256 176.300 0.160 0.000 1.004 343 D CA 2.009 56.082 54.000 0.121 0.000 0.860 343 D CB -0.450 40.385 40.800 0.059 0.000 0.931 343 D HN 0.524 nan 8.370 nan 0.000 0.448 344 D N -0.772 119.708 120.400 0.132 0.000 2.081 344 D HA -0.160 4.480 4.640 -0.000 0.000 0.194 344 D C 1.965 178.343 176.300 0.129 0.000 0.986 344 D CA 0.714 54.775 54.000 0.102 0.000 0.837 344 D CB -0.894 39.950 40.800 0.075 0.000 0.985 344 D HN 0.289 nan 8.370 nan 0.000 0.448 345 Y N -0.077 120.262 120.300 0.065 0.000 2.228 345 Y HA -0.325 4.224 4.550 -0.001 0.000 0.285 345 Y C 2.187 178.072 175.900 -0.024 0.000 1.178 345 Y CA 1.371 59.507 58.100 0.060 0.000 1.202 345 Y CB -0.196 38.357 38.460 0.155 0.000 0.974 345 Y HN -0.042 nan 8.280 nan 0.000 0.527 346 F N 0.770 120.709 119.950 -0.018 0.000 2.098 346 F HA -0.098 4.429 4.527 -0.001 0.000 0.294 346 F C 2.174 177.881 175.800 -0.155 0.000 1.107 346 F CA 1.928 59.722 58.000 -0.342 0.000 1.234 346 F CB -0.630 38.135 39.000 -0.393 0.000 1.002 346 F HN -0.062 nan 8.300 nan 0.000 0.472 347 E N 0.721 120.890 120.200 -0.052 0.000 2.068 347 E HA -0.301 4.049 4.350 -0.000 0.000 0.207 347 E C 2.247 178.760 176.600 -0.146 0.000 1.032 347 E CA 2.027 58.365 56.400 -0.103 0.000 0.839 347 E CB -0.876 28.822 29.700 -0.003 0.000 0.758 347 E HN 0.561 nan 8.360 nan 0.000 0.457 348 L N -0.415 120.725 121.223 -0.138 0.000 2.265 348 L HA -0.139 4.201 4.340 -0.000 0.000 0.215 348 L C 1.930 178.719 176.870 -0.136 0.000 1.117 348 L CA 0.807 55.557 54.840 -0.150 0.000 0.782 348 L CB 0.022 41.950 42.059 -0.218 0.000 0.914 348 L HN 0.055 nan 8.230 nan 0.000 0.441 349 V N -0.022 119.767 119.914 -0.208 0.000 2.323 349 V HA -0.246 3.874 4.120 -0.000 0.000 0.244 349 V C 2.480 178.544 176.094 -0.050 0.000 1.041 349 V CA 1.853 64.091 62.300 -0.103 0.000 1.025 349 V CB -0.345 31.403 31.823 -0.125 0.000 0.656 349 V HN 0.526 nan 8.190 nan 0.000 0.451 350 Q N -0.756 118.880 119.800 -0.273 0.000 2.096 350 Q HA -0.306 4.034 4.340 -0.000 0.000 0.204 350 Q C 2.145 178.112 176.000 -0.055 0.000 0.982 350 Q CA 2.397 58.075 55.803 -0.208 0.000 0.850 350 Q CB -0.328 28.211 28.738 -0.332 0.000 0.901 350 Q HN 0.828 nan 8.270 nan 0.000 0.422 351 H N 0.920 119.922 119.070 -0.114 0.000 2.253 351 H HA -0.109 4.446 4.556 -0.000 0.000 0.296 351 H C 1.751 177.050 175.328 -0.048 0.000 1.074 351 H CA 1.735 57.737 56.048 -0.077 0.000 1.263 351 H CB 0.137 29.854 29.762 -0.074 0.000 1.363 351 H HN 0.100 nan 8.280 nan 0.000 0.489 352 E N -0.551 119.698 120.200 0.082 0.000 2.396 352 E HA -0.207 4.143 4.350 -0.000 0.000 0.200 352 E C 1.519 178.131 176.600 0.019 0.000 1.023 352 E CA 0.868 57.312 56.400 0.074 0.000 0.857 352 E CB -0.197 29.614 29.700 0.185 0.000 0.775 352 E HN 0.697 nan 8.360 nan 0.000 0.525 353 Y N 0.681 120.833 120.300 -0.247 0.000 2.436 353 Y HA -0.082 4.468 4.550 -0.000 0.000 0.288 353 Y C 2.529 178.202 175.900 -0.379 0.000 1.112 353 Y CA 1.479 59.235 58.100 -0.572 0.000 1.220 353 Y CB 0.164 38.172 38.460 -0.753 0.000 1.073 353 Y HN -0.031 nan 8.280 nan 0.000 0.552 354 K N 1.144 121.325 120.400 -0.366 0.000 2.032 354 K HA -0.182 4.137 4.320 -0.000 0.000 0.209 354 K C 2.049 178.442 176.600 -0.345 0.000 1.048 354 K CA 2.339 58.397 56.287 -0.382 0.000 0.927 354 K CB -1.719 30.613 32.500 -0.279 0.000 0.712 354 K HN 0.481 nan 8.250 nan 0.000 0.441 355 K N -0.547 119.668 120.400 -0.309 0.000 2.211 355 K HA -0.078 4.242 4.320 -0.000 0.000 0.203 355 K C 1.950 178.452 176.600 -0.162 0.000 1.050 355 K CA 1.544 57.695 56.287 -0.227 0.000 0.945 355 K CB -0.937 31.438 32.500 -0.208 0.000 0.732 355 K HN 0.788 nan 8.250 nan 0.000 0.451 356 W N 0.982 122.057 121.300 -0.374 0.000 2.494 356 W HA -0.057 4.603 4.660 -0.000 0.000 0.286 356 W C 2.797 179.063 176.519 -0.422 0.000 1.218 356 W CA 2.256 59.386 57.345 -0.358 0.000 1.313 356 W CB 0.279 29.471 29.460 -0.447 0.000 1.105 356 W HN 0.453 nan 8.180 nan 0.000 0.561 357 Q N 0.510 120.114 119.800 -0.325 0.000 2.049 357 Q HA -0.095 4.245 4.340 -0.000 0.000 0.198 357 Q C 1.877 177.674 176.000 -0.338 0.000 0.971 357 Q CA 2.811 58.367 55.803 -0.411 0.000 0.833 357 Q CB -1.657 26.684 28.738 -0.661 0.000 0.896 357 Q HN 0.545 nan 8.270 nan 0.000 0.434 358 E N 1.148 121.169 120.200 -0.299 0.000 2.070 358 E HA -0.166 4.184 4.350 -0.000 0.000 0.197 358 E C 1.184 177.644 176.600 -0.234 0.000 1.004 358 E CA 1.405 57.666 56.400 -0.232 0.000 0.805 358 E CB -0.306 29.274 29.700 -0.198 0.000 0.744 358 E HN 0.812 nan 8.360 nan 0.000 0.451 359 N N -0.963 117.571 118.700 -0.277 0.000 2.697 359 N HA 0.090 4.830 4.740 -0.000 0.000 0.253 359 N C 0.054 175.338 175.510 -0.377 0.000 1.604 359 N CA 0.603 53.490 53.050 -0.271 0.000 0.772 359 N CB 0.715 39.088 38.487 -0.191 0.000 1.267 359 N HN 0.227 nan 8.380 nan 0.000 0.510 360 S N -0.956 114.406 115.700 -0.563 0.000 2.701 360 S HA 0.200 4.670 4.470 -0.000 0.000 0.220 360 S C 0.636 174.966 174.600 -0.450 0.000 0.954 360 S CA 0.120 57.853 58.200 -0.778 0.000 0.936 360 S CB 0.089 62.359 63.200 -1.549 0.000 0.777 360 S HN 0.614 nan 8.310 nan 0.000 0.518 361 E N 0.000 120.017 120.200 -0.305 0.000 2.725 361 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 361 E CA 0.000 56.282 56.400 -0.197 0.000 0.976 361 E CB 0.000 29.599 29.700 -0.167 0.000 0.812 361 E HN 0.000 nan 8.360 nan 0.000 0.440