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 3kl9_1_B DATA FIRST_RESID 3 DATA SEQUENCE TLFSKIKEVT ELAAVSGHEA PVRAYLREKL TPHVDEVVTD GLGGIFGIKH DATA SEQUENCE SEAVDAPRVL VASHMDEVGF MVSEIKPDGT FRVVEIGGWN PMVVSSQRFK DATA SEQUENCE LLTRDGHEIP VISGXXXXXX XXXXXXXXXP AIADIVFDGG FADKAEAESF DATA SEQUENCE GIRPGDTIVP DSSAILTANE KNIISKAWDN RYGVLMVSEL AEALSGQKLG DATA SEQUENCE NELYLGSNVQ EEVGLRGAHT STTKFDPEVF LAVDCSPAGD VYGGQGKIGD DATA SEQUENCE GTLIRFYDPG HLLLPGMKDF LLTTAEEAGI KYQYYCGKGG TDAGAAHLKN DATA SEQUENCE GGVPSTTIGV CARYIHSHQT LYAMDDFLEA QAFLQALVKK LDRSTVDLIK DATA SEQUENCE HY 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.715 174.700 0.025 0.000 1.109 3 T CA 0.000 62.125 62.100 0.041 0.000 1.349 3 T CB 0.000 68.888 68.868 0.033 0.000 0.612 4 L N 1.018 122.259 121.223 0.030 0.000 2.046 4 L HA 0.079 4.417 4.340 -0.002 0.000 0.208 4 L C 2.139 179.006 176.870 -0.006 0.000 1.077 4 L CA 1.966 56.794 54.840 -0.019 0.000 0.747 4 L CB -0.350 41.697 42.059 -0.020 0.000 0.896 4 L HN 0.443 nan 8.230 nan 0.000 0.432 5 F N -0.299 119.597 119.950 -0.089 0.000 2.171 5 F HA -0.257 4.269 4.527 -0.002 0.000 0.300 5 F C 2.560 178.324 175.800 -0.060 0.000 1.090 5 F CA 1.668 59.612 58.000 -0.093 0.000 1.293 5 F CB 0.012 38.958 39.000 -0.089 0.000 1.013 5 F HN -0.007 nan 8.300 nan 0.000 0.486 6 S N 0.453 116.047 115.700 -0.177 0.000 2.356 6 S HA -0.204 4.265 4.470 -0.002 0.000 0.223 6 S C 1.835 176.320 174.600 -0.193 0.000 1.032 6 S CA 1.556 59.617 58.200 -0.232 0.000 1.005 6 S CB -0.245 62.913 63.200 -0.071 0.000 0.867 6 S HN 0.382 nan 8.310 nan 0.000 0.449 7 K N 0.575 120.911 120.400 -0.107 0.000 2.097 7 K HA -0.005 4.314 4.320 -0.002 0.000 0.206 7 K C 1.935 178.489 176.600 -0.077 0.000 1.049 7 K CA 1.192 57.449 56.287 -0.050 0.000 0.933 7 K CB -0.265 32.221 32.500 -0.022 0.000 0.717 7 K HN 0.349 nan 8.250 nan 0.000 0.442 8 I N 1.103 121.600 120.570 -0.122 0.000 2.233 8 I HA -0.254 3.915 4.170 -0.002 0.000 0.243 8 I C 2.532 178.574 176.117 -0.124 0.000 1.093 8 I CA 1.026 62.300 61.300 -0.044 0.000 1.380 8 I CB -0.176 37.790 38.000 -0.057 0.000 1.067 8 I HN 0.124 nan 8.210 nan 0.000 0.413 9 K N 1.141 121.320 120.400 -0.368 0.000 2.089 9 K HA -0.302 4.016 4.320 -0.002 0.000 0.210 9 K C 2.083 178.567 176.600 -0.194 0.000 1.048 9 K CA 2.050 58.111 56.287 -0.377 0.000 0.926 9 K CB -0.127 31.983 32.500 -0.650 0.000 0.714 9 K HN 0.296 nan 8.250 nan 0.000 0.448 10 E N 0.071 120.167 120.200 -0.173 0.000 2.017 10 E HA -0.185 4.163 4.350 -0.002 0.000 0.193 10 E C 1.948 178.433 176.600 -0.192 0.000 0.997 10 E CA 1.961 58.281 56.400 -0.134 0.000 0.804 10 E CB 0.002 29.657 29.700 -0.076 0.000 0.757 10 E HN 0.319 nan 8.360 nan 0.000 0.448 11 V N -0.402 119.364 119.914 -0.247 0.000 2.427 11 V HA -0.169 3.949 4.120 -0.002 0.000 0.248 11 V C 2.444 178.449 176.094 -0.148 0.000 1.051 11 V CA 2.056 64.152 62.300 -0.341 0.000 1.048 11 V CB -1.474 30.146 31.823 -0.338 0.000 0.666 11 V HN 0.395 nan 8.190 nan 0.000 0.456 12 T N -2.274 112.264 114.554 -0.026 0.000 3.088 12 T HA 0.057 4.406 4.350 -0.002 0.000 0.259 12 T C 1.512 176.224 174.700 0.019 0.000 1.122 12 T CA 1.191 63.321 62.100 0.051 0.000 1.095 12 T CB -0.258 68.709 68.868 0.165 0.000 0.930 12 T HN 0.627 nan 8.240 nan 0.000 0.508 13 E N 0.321 120.508 120.200 -0.021 0.000 2.452 13 E HA 0.291 4.640 4.350 -0.002 0.000 0.197 13 E C 0.140 176.733 176.600 -0.011 0.000 1.022 13 E CA -0.309 56.086 56.400 -0.008 0.000 0.890 13 E CB 0.098 29.788 29.700 -0.018 0.000 0.918 13 E HN 0.524 nan 8.360 nan 0.000 0.496 14 L N 1.171 122.369 121.223 -0.042 0.000 2.483 14 L HA 0.085 4.423 4.340 -0.002 0.000 0.275 14 L C 0.197 177.068 176.870 0.001 0.000 1.220 14 L CA -0.326 54.494 54.840 -0.033 0.000 0.833 14 L CB 0.417 42.423 42.059 -0.087 0.000 1.102 14 L HN 0.006 nan 8.230 nan 0.000 0.490 15 A N 2.856 125.690 122.820 0.023 0.000 2.285 15 A HA 0.766 5.085 4.320 -0.002 0.000 0.310 15 A C -0.322 177.292 177.584 0.051 0.000 1.266 15 A CA -0.268 51.795 52.037 0.045 0.000 0.832 15 A CB 0.931 19.966 19.000 0.060 0.000 1.163 15 A HN 0.744 nan 8.150 nan 0.000 0.499 16 A N 3.115 125.966 122.820 0.052 0.000 2.667 16 A HA 0.562 4.881 4.320 -0.002 0.000 0.291 16 A C -0.702 176.924 177.584 0.070 0.000 1.123 16 A CA -0.240 51.837 52.037 0.067 0.000 0.832 16 A CB 0.363 19.397 19.000 0.056 0.000 1.396 16 A HN 0.901 nan 8.150 nan 0.000 0.401 17 V N 1.508 121.465 119.914 0.073 0.000 2.834 17 V HA 0.292 4.411 4.120 -0.002 0.000 0.301 17 V C 1.168 177.324 176.094 0.104 0.000 1.066 17 V CA -0.105 62.231 62.300 0.059 0.000 1.052 17 V CB 1.825 33.656 31.823 0.013 0.000 1.021 17 V HN 0.920 nan 8.190 nan 0.000 0.480 18 S N 2.828 118.575 115.700 0.078 0.000 2.642 18 S HA 0.248 4.716 4.470 -0.002 0.000 0.308 18 S C 1.227 175.930 174.600 0.170 0.000 1.255 18 S CA 0.824 59.077 58.200 0.088 0.000 1.057 18 S CB 0.037 63.262 63.200 0.041 0.000 0.785 18 S HN 1.605 nan 8.310 nan 0.000 0.500 19 G N 2.401 111.263 108.800 0.104 0.000 2.199 19 G HA2 -0.222 3.736 3.960 -0.002 0.000 0.254 19 G HA3 -0.222 3.736 3.960 -0.002 0.000 0.254 19 G C 0.077 174.863 174.900 -0.191 0.000 0.982 19 G CA 0.170 45.275 45.100 0.008 0.000 0.632 19 G HN 0.843 nan 8.290 nan 0.000 0.529 20 H N 0.443 119.523 119.070 0.016 0.000 2.779 20 H HA 0.171 4.725 4.556 -0.002 0.000 0.230 20 H C 0.678 176.019 175.328 0.022 0.000 1.365 20 H CA 0.289 56.348 56.048 0.018 0.000 1.086 20 H CB 0.468 30.239 29.762 0.016 0.000 2.038 20 H HN 0.589 nan 8.280 nan 0.000 0.558 21 E N 0.310 120.559 120.200 0.081 0.000 2.419 21 E HA 0.137 4.485 4.350 -0.002 0.000 0.190 21 E C 1.496 178.123 176.600 0.046 0.000 1.040 21 E CA 0.050 56.488 56.400 0.063 0.000 0.900 21 E CB 0.231 29.962 29.700 0.052 0.000 1.054 21 E HN 0.348 nan 8.360 nan 0.000 0.462 22 A N 2.728 125.575 122.820 0.044 0.000 1.903 22 A HA -0.171 4.147 4.320 -0.002 0.000 0.219 22 A C -0.140 177.472 177.584 0.047 0.000 1.191 22 A CA 1.612 53.672 52.037 0.039 0.000 0.638 22 A CB -1.463 17.559 19.000 0.037 0.000 0.823 22 A HN 0.282 nan 8.150 nan 0.000 0.451 23 P HA -0.046 nan 4.420 nan 0.000 0.219 23 P C 1.430 178.770 177.300 0.066 0.000 1.150 23 P CA 1.092 64.226 63.100 0.057 0.000 0.814 23 P CB -0.066 31.665 31.700 0.051 0.000 0.787 24 V N -0.293 119.653 119.914 0.053 0.000 2.649 24 V HA -0.069 4.050 4.120 -0.002 0.000 0.248 24 V C 2.642 178.793 176.094 0.094 0.000 1.054 24 V CA 1.209 63.545 62.300 0.059 0.000 1.073 24 V CB -0.954 30.874 31.823 0.009 0.000 0.699 24 V HN 0.029 nan 8.190 nan 0.000 0.463 25 R N 0.797 121.327 120.500 0.051 0.000 2.096 25 R HA -0.153 4.186 4.340 -0.002 0.000 0.235 25 R C 2.283 178.606 176.300 0.038 0.000 1.127 25 R CA 1.644 57.760 56.100 0.026 0.000 0.968 25 R CB -0.410 29.895 30.300 0.008 0.000 0.861 25 R HN 0.463 nan 8.270 nan 0.000 0.440 26 A N 0.200 123.054 122.820 0.057 0.000 1.908 26 A HA -0.242 4.077 4.320 -0.002 0.000 0.218 26 A C 2.036 179.663 177.584 0.071 0.000 1.181 26 A CA 1.495 53.563 52.037 0.053 0.000 0.627 26 A CB -0.951 18.084 19.000 0.059 0.000 0.818 26 A HN 0.662 nan 8.150 nan 0.000 0.445 27 Y N 0.149 120.440 120.300 -0.015 0.000 2.181 27 Y HA -0.121 4.428 4.550 -0.002 0.000 0.288 27 Y C 1.907 177.793 175.900 -0.024 0.000 1.146 27 Y CA 1.856 59.946 58.100 -0.016 0.000 1.164 27 Y CB -0.266 38.185 38.460 -0.015 0.000 0.982 27 Y HN 0.198 nan 8.280 nan 0.000 0.515 28 L N 0.094 121.336 121.223 0.032 0.000 2.109 28 L HA -0.158 4.181 4.340 -0.002 0.000 0.207 28 L C 2.796 179.589 176.870 -0.127 0.000 1.086 28 L CA 1.517 56.304 54.840 -0.089 0.000 0.760 28 L CB -0.477 41.577 42.059 -0.009 0.000 0.910 28 L HN 0.193 nan 8.230 nan 0.000 0.437 29 R N 0.182 120.634 120.500 -0.080 0.000 2.083 29 R HA -0.226 4.113 4.340 -0.002 0.000 0.237 29 R C 2.243 178.485 176.300 -0.097 0.000 1.137 29 R CA 1.684 57.741 56.100 -0.072 0.000 0.951 29 R CB -0.248 30.028 30.300 -0.040 0.000 0.851 29 R HN 0.242 nan 8.270 nan 0.000 0.434 30 E N 0.447 120.576 120.200 -0.118 0.000 2.265 30 E HA -0.174 4.174 4.350 -0.002 0.000 0.196 30 E C 1.105 177.608 176.600 -0.161 0.000 0.996 30 E CA 1.132 57.456 56.400 -0.127 0.000 0.832 30 E CB 0.246 29.878 29.700 -0.115 0.000 0.756 30 E HN 0.408 nan 8.360 nan 0.000 0.491 31 K N -0.600 119.669 120.400 -0.218 0.000 2.335 31 K HA 0.028 4.347 4.320 -0.002 0.000 0.195 31 K C 1.972 178.550 176.600 -0.038 0.000 1.058 31 K CA -0.182 56.005 56.287 -0.168 0.000 0.988 31 K CB 0.273 32.576 32.500 -0.328 0.000 0.880 31 K HN 0.017 nan 8.250 nan 0.000 0.513 32 L N 1.537 122.716 121.223 -0.074 0.000 2.044 32 L HA -0.069 4.270 4.340 -0.002 0.000 0.205 32 L C 2.163 179.006 176.870 -0.044 0.000 1.075 32 L CA 1.898 56.717 54.840 -0.034 0.000 0.747 32 L CB -1.033 40.987 42.059 -0.065 0.000 0.903 32 L HN 0.113 nan 8.230 nan 0.000 0.435 33 T N 0.192 114.697 114.554 -0.081 0.000 2.699 33 T HA -0.145 4.204 4.350 -0.002 0.000 0.268 33 T C -0.425 174.191 174.700 -0.141 0.000 1.036 33 T CA 1.779 63.823 62.100 -0.095 0.000 1.147 33 T CB -1.229 67.589 68.868 -0.084 0.000 0.862 33 T HN 0.267 nan 8.240 nan 0.000 0.446 34 P HA -0.008 nan 4.420 nan 0.000 0.226 34 P C 0.675 177.695 177.300 -0.467 0.000 1.153 34 P CA 0.930 63.794 63.100 -0.392 0.000 0.777 34 P CB 0.057 31.411 31.700 -0.578 0.000 0.794 35 H N -2.065 116.967 119.070 -0.064 0.000 2.512 35 H HA 0.431 4.986 4.556 -0.002 0.000 0.276 35 H C -0.138 175.144 175.328 -0.077 0.000 1.126 35 H CA -0.062 55.948 56.048 -0.062 0.000 1.060 35 H CB 0.721 30.447 29.762 -0.060 0.000 1.646 35 H HN -0.046 nan 8.280 nan 0.000 0.571 36 V N 0.775 120.674 119.914 -0.025 0.000 3.048 36 V HA 0.023 4.142 4.120 -0.002 0.000 0.303 36 V C 0.195 176.226 176.094 -0.105 0.000 1.214 36 V CA -0.637 61.617 62.300 -0.077 0.000 0.984 36 V CB 3.199 34.970 31.823 -0.087 0.000 1.054 36 V HN 0.124 nan 8.190 nan 0.000 0.430 37 D N 1.706 122.007 120.400 -0.165 0.000 2.149 37 D HA 0.025 4.664 4.640 -0.002 0.000 0.201 37 D C 0.538 176.776 176.300 -0.104 0.000 0.972 37 D CA 1.196 55.115 54.000 -0.135 0.000 0.835 37 D CB 0.736 41.406 40.800 -0.217 0.000 0.966 37 D HN 0.626 nan 8.370 nan 0.000 0.476 38 E N -0.288 119.815 120.200 -0.162 0.000 2.366 38 E HA 0.374 4.723 4.350 -0.002 0.000 0.278 38 E C -1.729 174.817 176.600 -0.090 0.000 0.923 38 E CA -0.517 55.830 56.400 -0.088 0.000 0.761 38 E CB 2.711 32.381 29.700 -0.049 0.000 1.231 38 E HN -0.317 nan 8.360 nan 0.000 0.443 39 V N 3.950 123.844 119.914 -0.035 0.000 2.378 39 V HA 0.432 4.551 4.120 -0.002 0.000 0.288 39 V C 0.013 176.133 176.094 0.043 0.000 1.016 39 V CA -0.608 61.684 62.300 -0.013 0.000 0.840 39 V CB 1.065 32.877 31.823 -0.019 0.000 0.994 39 V HN 0.510 nan 8.190 nan 0.000 0.431 40 V N 1.966 121.935 119.914 0.092 0.000 3.113 40 V HA 0.901 5.019 4.120 -0.002 0.000 0.316 40 V C -0.394 175.877 176.094 0.295 0.000 1.125 40 V CA -0.491 61.927 62.300 0.196 0.000 1.026 40 V CB 2.316 34.306 31.823 0.277 0.000 1.080 40 V HN 0.703 nan 8.190 nan 0.000 0.444 41 T N 1.473 116.227 114.554 0.333 0.000 2.912 41 T HA 0.514 4.863 4.350 -0.002 0.000 0.299 41 T C -1.091 173.796 174.700 0.311 0.000 1.052 41 T CA -0.236 62.051 62.100 0.311 0.000 0.996 41 T CB 1.458 70.421 68.868 0.159 0.000 1.070 41 T HN 1.250 nan 8.240 nan 0.000 0.465 42 D N 1.691 122.279 120.400 0.313 0.000 2.478 42 D HA 0.342 4.980 4.640 -0.002 0.000 0.269 42 D C 1.637 177.976 176.300 0.066 0.000 1.232 42 D CA -0.042 54.035 54.000 0.127 0.000 1.059 42 D CB -0.073 40.798 40.800 0.119 0.000 1.104 42 D HN 0.583 nan 8.370 nan 0.000 0.566 43 G N -1.127 107.677 108.800 0.006 0.000 2.448 43 G HA2 -0.123 3.836 3.960 -0.002 0.000 0.219 43 G HA3 -0.123 3.836 3.960 -0.002 0.000 0.219 43 G C 1.099 176.006 174.900 0.012 0.000 1.127 43 G CA 0.362 45.462 45.100 -0.001 0.000 0.766 43 G HN 0.325 nan 8.290 nan 0.000 0.552 44 L N -0.270 120.970 121.223 0.028 0.000 2.693 44 L HA 0.413 4.751 4.340 -0.002 0.000 0.235 44 L C 1.802 178.691 176.870 0.032 0.000 1.127 44 L CA 0.544 55.397 54.840 0.022 0.000 0.914 44 L CB 0.323 42.395 42.059 0.023 0.000 1.193 44 L HN 0.380 nan 8.230 nan 0.000 0.502 45 G N -1.433 107.402 108.800 0.058 0.000 2.192 45 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.193 45 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.193 45 G C 0.722 175.657 174.900 0.059 0.000 0.999 45 G CA -0.308 44.822 45.100 0.050 0.000 0.659 45 G HN 0.587 nan 8.290 nan 0.000 0.503 46 G N 0.274 109.142 108.800 0.114 0.000 2.442 46 G HA2 0.612 4.571 3.960 -0.002 0.000 0.249 46 G HA3 0.612 4.571 3.960 -0.002 0.000 0.249 46 G C 0.064 174.960 174.900 -0.006 0.000 1.263 46 G CA 0.209 45.345 45.100 0.060 0.000 0.846 46 G HN 0.959 nan 8.290 nan 0.000 0.555 47 I N -0.334 120.047 120.570 -0.314 0.000 2.460 47 I HA 0.722 4.891 4.170 -0.002 0.000 0.298 47 I C -0.731 174.972 176.117 -0.689 0.000 0.989 47 I CA -1.134 60.012 61.300 -0.257 0.000 1.173 47 I CB 1.599 39.500 38.000 -0.164 0.000 1.338 47 I HN 0.263 nan 8.210 nan 0.000 0.456 48 F N 2.020 121.971 119.950 0.001 0.000 2.591 48 F HA 0.721 5.246 4.527 -0.003 0.000 0.309 48 F C 0.504 176.224 175.800 -0.133 0.000 1.098 48 F CA -0.810 57.137 58.000 -0.089 0.000 0.937 48 F CB 2.359 41.224 39.000 -0.225 0.000 1.250 48 F HN 0.669 nan 8.300 nan 0.000 0.447 49 G N 2.883 111.690 108.800 0.011 0.000 2.332 49 G HA2 0.661 4.620 3.960 -0.002 0.000 0.310 49 G HA3 0.661 4.620 3.960 -0.002 0.000 0.310 49 G C -0.867 173.907 174.900 -0.209 0.000 1.123 49 G CA -0.545 44.501 45.100 -0.090 0.000 0.873 49 G HN 0.569 nan 8.290 nan 0.000 0.460 50 I N 1.348 121.715 120.570 -0.337 0.000 2.359 50 I HA 0.370 4.539 4.170 -0.002 0.000 0.294 50 I C 0.217 176.004 176.117 -0.550 0.000 0.987 50 I CA -0.568 60.366 61.300 -0.610 0.000 1.225 50 I CB 1.977 39.535 38.000 -0.737 0.000 1.366 50 I HN 0.198 nan 8.210 nan 0.000 0.466 51 K N 5.953 126.042 120.400 -0.518 0.000 2.572 51 K HA 0.313 4.632 4.320 -0.002 0.000 0.244 51 K C -0.737 175.678 176.600 -0.307 0.000 0.965 51 K CA -0.686 55.386 56.287 -0.358 0.000 0.943 51 K CB 0.600 32.984 32.500 -0.193 0.000 1.154 51 K HN 0.568 nan 8.250 nan 0.000 0.447 52 H N 0.490 119.491 119.070 -0.115 0.000 2.771 52 H HA 0.019 4.573 4.556 -0.002 0.000 0.364 52 H C 0.145 175.445 175.328 -0.048 0.000 1.133 52 H CA 0.309 56.309 56.048 -0.080 0.000 1.423 52 H CB 1.550 31.277 29.762 -0.059 0.000 1.425 52 H HN 0.401 nan 8.280 nan 0.000 0.606 53 S N 0.522 116.285 115.700 0.105 0.000 2.537 53 S HA 0.148 4.617 4.470 -0.002 0.000 0.301 53 S C 0.905 175.531 174.600 0.044 0.000 1.092 53 S CA -0.746 57.486 58.200 0.053 0.000 1.048 53 S CB 1.064 64.288 63.200 0.039 0.000 1.053 53 S HN 0.647 nan 8.310 nan 0.000 0.501 54 E N 1.797 122.014 120.200 0.028 0.000 2.371 54 E HA 0.160 4.508 4.350 -0.002 0.000 0.194 54 E C 0.777 177.385 176.600 0.013 0.000 1.012 54 E CA 0.155 56.566 56.400 0.017 0.000 0.860 54 E CB 0.119 29.826 29.700 0.013 0.000 0.811 54 E HN 0.707 nan 8.360 nan 0.000 0.502 55 A N 0.897 123.726 122.820 0.016 0.000 2.483 55 A HA 0.084 4.402 4.320 -0.002 0.000 0.238 55 A C 1.486 179.077 177.584 0.012 0.000 1.070 55 A CA -0.266 51.779 52.037 0.013 0.000 0.770 55 A CB 0.504 19.512 19.000 0.013 0.000 1.008 55 A HN -0.009 nan 8.150 nan 0.000 0.497 56 V N 1.280 121.200 119.914 0.009 0.000 2.222 56 V HA -0.137 3.981 4.120 -0.002 0.000 0.240 56 V C 1.559 177.660 176.094 0.011 0.000 1.040 56 V CA 2.163 64.467 62.300 0.008 0.000 0.988 56 V CB -0.756 31.070 31.823 0.005 0.000 0.633 56 V HN 0.910 nan 8.190 nan 0.000 0.452 57 D N 0.835 121.240 120.400 0.009 0.000 3.038 57 D HA 0.311 4.950 4.640 -0.002 0.000 0.243 57 D C 0.236 176.544 176.300 0.013 0.000 1.245 57 D CA 0.030 54.036 54.000 0.010 0.000 0.871 57 D CB -0.528 40.276 40.800 0.006 0.000 1.089 57 D HN 0.469 nan 8.370 nan 0.000 0.464 58 A N 2.451 125.284 122.820 0.021 0.000 2.438 58 A HA 0.323 4.642 4.320 -0.002 0.000 0.280 58 A C -2.058 175.547 177.584 0.036 0.000 1.160 58 A CA -1.019 51.034 52.037 0.027 0.000 0.821 58 A CB -0.040 18.981 19.000 0.036 0.000 1.101 58 A HN 0.270 nan 8.150 nan 0.000 0.515 59 P HA 0.122 nan 4.420 nan 0.000 0.271 59 P C -0.445 176.884 177.300 0.048 0.000 1.216 59 P CA -0.050 63.063 63.100 0.021 0.000 0.771 59 P CB 0.594 32.289 31.700 -0.009 0.000 0.864 60 R N 1.621 122.158 120.500 0.062 0.000 2.442 60 R HA 0.373 4.711 4.340 -0.002 0.000 0.291 60 R C -0.366 175.972 176.300 0.065 0.000 1.069 60 R CA -0.390 55.771 56.100 0.103 0.000 1.022 60 R CB 0.486 30.812 30.300 0.044 0.000 0.976 60 R HN 0.313 nan 8.270 nan 0.000 0.443 61 V N 5.201 125.183 119.914 0.114 0.000 2.483 61 V HA 0.234 4.353 4.120 -0.002 0.000 0.297 61 V C -0.840 175.325 176.094 0.118 0.000 1.027 61 V CA -0.870 61.476 62.300 0.078 0.000 0.855 61 V CB 1.731 33.577 31.823 0.039 0.000 0.995 61 V HN 0.475 nan 8.190 nan 0.000 0.424 62 L N 6.815 128.107 121.223 0.115 0.000 2.282 62 L HA 0.738 5.077 4.340 -0.002 0.000 0.288 62 L C -0.559 176.394 176.870 0.138 0.000 1.033 62 L CA 0.112 55.054 54.840 0.171 0.000 0.807 62 L CB 1.677 43.860 42.059 0.208 0.000 1.209 62 L HN 0.438 nan 8.230 nan 0.000 0.423 63 V N 5.145 125.123 119.914 0.105 0.000 2.444 63 V HA 0.894 5.012 4.120 -0.002 0.000 0.294 63 V C -0.192 175.988 176.094 0.144 0.000 1.022 63 V CA -0.238 62.049 62.300 -0.022 0.000 0.850 63 V CB 1.137 32.929 31.823 -0.053 0.000 0.992 63 V HN 0.988 nan 8.190 nan 0.000 0.426 64 A N 3.717 126.603 122.820 0.110 0.000 2.427 64 A HA 0.879 5.197 4.320 -0.002 0.000 0.298 64 A C -0.013 177.648 177.584 0.127 0.000 1.036 64 A CA -0.211 52.009 52.037 0.305 0.000 0.701 64 A CB 1.940 21.354 19.000 0.689 0.000 1.250 64 A HN 0.881 nan 8.150 nan 0.000 0.412 65 S N 1.421 117.152 115.700 0.051 0.000 2.521 65 S HA 0.797 5.265 4.470 -0.002 0.000 0.278 65 S C 0.050 174.709 174.600 0.098 0.000 1.140 65 S CA -0.209 57.983 58.200 -0.014 0.000 1.028 65 S CB 0.313 63.407 63.200 -0.177 0.000 1.203 65 S HN 1.243 nan 8.310 nan 0.000 0.491 66 H N -1.750 117.313 119.070 -0.012 0.000 2.961 66 H HA 0.476 5.031 4.556 -0.003 0.000 0.371 66 H C -0.377 174.931 175.328 -0.033 0.000 1.190 66 H CA -0.999 55.048 56.048 -0.002 0.000 1.138 66 H CB 1.275 31.053 29.762 0.027 0.000 1.816 66 H HN 0.555 nan 8.280 nan 0.000 0.551 67 M N 0.500 120.156 119.600 0.094 0.000 2.501 67 M HA 0.013 4.492 4.480 -0.002 0.000 0.261 67 M C -0.142 176.197 176.300 0.065 0.000 1.129 67 M CA 0.119 55.429 55.300 0.017 0.000 1.126 67 M CB 0.143 32.752 32.600 0.014 0.000 1.359 67 M HN 0.566 nan 8.290 nan 0.000 0.471 68 D N 2.158 122.669 120.400 0.186 0.000 2.329 68 D HA 0.191 4.830 4.640 -0.002 0.000 0.246 68 D C -0.325 176.064 176.300 0.149 0.000 1.111 68 D CA -0.206 53.881 54.000 0.144 0.000 0.941 68 D CB 0.933 41.799 40.800 0.109 0.000 1.169 68 D HN 0.366 nan 8.370 nan 0.000 0.441 69 E N -0.877 119.358 120.200 0.058 0.000 2.359 69 E HA 0.472 4.821 4.350 -0.002 0.000 0.266 69 E C -0.066 176.495 176.600 -0.066 0.000 0.920 69 E CA -1.228 55.172 56.400 -0.000 0.000 0.788 69 E CB 1.698 31.397 29.700 -0.002 0.000 1.279 69 E HN 0.356 nan 8.360 nan 0.000 0.438 70 V N -1.328 118.456 119.914 -0.217 0.000 3.096 70 V HA 0.710 4.828 4.120 -0.002 0.000 0.306 70 V C 0.500 176.642 176.094 0.081 0.000 1.088 70 V CA 0.822 62.962 62.300 -0.268 0.000 1.129 70 V CB 0.309 31.599 31.823 -0.889 0.000 1.014 70 V HN 1.028 nan 8.190 nan 0.000 0.486 71 G N 1.500 110.444 108.800 0.238 0.000 2.364 71 G HA2 0.558 4.516 3.960 -0.002 0.000 0.286 71 G HA3 0.558 4.516 3.960 -0.002 0.000 0.286 71 G C -1.673 172.928 174.900 -0.498 0.000 1.241 71 G CA -0.698 44.478 45.100 0.126 0.000 0.887 71 G HN 0.780 nan 8.290 nan 0.000 0.484 72 F N -0.590 119.302 119.950 -0.096 0.000 2.650 72 F HA 0.849 5.374 4.527 -0.002 0.000 0.320 72 F C 0.115 175.734 175.800 -0.303 0.000 1.091 72 F CA -0.806 57.003 58.000 -0.317 0.000 0.962 72 F CB 2.687 41.265 39.000 -0.703 0.000 1.363 72 F HN 0.519 nan 8.300 nan 0.000 0.482 73 M N 1.431 120.964 119.600 -0.112 0.000 2.386 73 M HA 0.555 5.033 4.480 -0.002 0.000 0.293 73 M C -1.734 174.443 176.300 -0.206 0.000 1.120 73 M CA -0.798 54.404 55.300 -0.163 0.000 0.909 73 M CB 1.839 34.376 32.600 -0.104 0.000 1.661 73 M HN 0.313 nan 8.290 nan 0.000 0.452 74 V N 3.951 123.727 119.914 -0.230 0.000 2.493 74 V HA 0.031 4.149 4.120 -0.002 0.000 0.292 74 V C 1.017 177.051 176.094 -0.100 0.000 1.016 74 V CA 0.981 63.162 62.300 -0.198 0.000 1.097 74 V CB 0.653 32.339 31.823 -0.228 0.000 0.947 74 V HN 1.053 nan 8.190 nan 0.000 0.479 75 S N 3.330 118.991 115.700 -0.066 0.000 2.483 75 S HA 0.156 4.624 4.470 -0.002 0.000 0.221 75 S C 0.410 175.011 174.600 0.002 0.000 1.030 75 S CA 0.278 58.460 58.200 -0.029 0.000 0.925 75 S CB 0.149 63.332 63.200 -0.027 0.000 0.795 75 S HN 0.932 nan 8.310 nan 0.000 0.511 76 E N -0.289 119.930 120.200 0.030 0.000 2.388 76 E HA 0.524 4.873 4.350 -0.002 0.000 0.280 76 E C -1.619 175.054 176.600 0.122 0.000 1.019 76 E CA -1.048 55.385 56.400 0.054 0.000 0.806 76 E CB 0.767 30.486 29.700 0.031 0.000 1.246 76 E HN 0.253 nan 8.360 nan 0.000 0.443 77 I N 2.072 122.711 120.570 0.115 0.000 2.331 77 I HA 0.301 4.469 4.170 -0.002 0.000 0.292 77 I C 0.314 176.433 176.117 0.004 0.000 0.998 77 I CA -0.996 60.369 61.300 0.108 0.000 1.267 77 I CB 1.091 39.164 38.000 0.121 0.000 1.386 77 I HN 0.302 nan 8.210 nan 0.000 0.476 78 K N 6.877 127.244 120.400 -0.055 0.000 2.168 78 K HA 0.236 4.555 4.320 -0.002 0.000 0.258 78 K C -1.638 174.925 176.600 -0.062 0.000 1.010 78 K CA -1.452 54.803 56.287 -0.053 0.000 0.929 78 K CB 0.877 33.340 32.500 -0.062 0.000 0.998 78 K HN 0.191 nan 8.250 nan 0.000 0.479 79 P HA -0.170 nan 4.420 nan 0.000 0.218 79 P C 0.508 177.784 177.300 -0.041 0.000 1.148 79 P CA 1.278 64.358 63.100 -0.033 0.000 0.822 79 P CB 0.118 31.806 31.700 -0.020 0.000 0.784 80 D N -1.296 119.073 120.400 -0.052 0.000 2.363 80 D HA 0.029 4.667 4.640 -0.002 0.000 0.226 80 D C 1.352 177.607 176.300 -0.076 0.000 1.020 80 D CA 0.676 54.645 54.000 -0.051 0.000 0.892 80 D CB -1.007 39.766 40.800 -0.045 0.000 0.900 80 D HN 0.228 nan 8.370 nan 0.000 0.531 81 G N 0.210 108.935 108.800 -0.126 0.000 2.159 81 G HA2 -0.277 3.681 3.960 -0.002 0.000 0.256 81 G HA3 -0.277 3.681 3.960 -0.002 0.000 0.256 81 G C 0.498 175.133 174.900 -0.442 0.000 0.977 81 G CA 0.702 45.687 45.100 -0.192 0.000 0.652 81 G HN 0.795 nan 8.290 nan 0.000 0.531 82 T N -1.561 112.745 114.554 -0.413 0.000 2.862 82 T HA 0.769 5.117 4.350 -0.002 0.000 0.276 82 T C -0.029 174.257 174.700 -0.689 0.000 0.974 82 T CA -0.595 61.183 62.100 -0.537 0.000 0.966 82 T CB 1.581 70.336 68.868 -0.189 0.000 1.072 82 T HN 0.483 nan 8.240 nan 0.000 0.538 83 F N -0.387 119.611 119.950 0.080 0.000 2.546 83 F HA 0.692 5.218 4.527 -0.002 0.000 0.320 83 F C 0.600 176.414 175.800 0.023 0.000 1.076 83 F CA -1.331 56.688 58.000 0.031 0.000 0.928 83 F CB 1.684 40.690 39.000 0.009 0.000 1.189 83 F HN 0.285 nan 8.300 nan 0.000 0.465 84 R N 1.257 121.843 120.500 0.143 0.000 2.711 84 R HA 0.808 5.147 4.340 -0.002 0.000 0.284 84 R C -0.834 175.422 176.300 -0.073 0.000 0.968 84 R CA -0.862 55.265 56.100 0.044 0.000 0.924 84 R CB 2.098 32.416 30.300 0.030 0.000 1.162 84 R HN 0.628 nan 8.270 nan 0.000 0.465 85 V N -1.586 118.209 119.914 -0.198 0.000 3.113 85 V HA 0.737 4.856 4.120 -0.002 0.000 0.316 85 V C -0.516 175.500 176.094 -0.130 0.000 1.125 85 V CA -0.872 61.248 62.300 -0.301 0.000 1.026 85 V CB 2.337 33.703 31.823 -0.761 0.000 1.080 85 V HN 0.341 nan 8.190 nan 0.000 0.444 86 V N 1.858 121.727 119.914 -0.075 0.000 2.680 86 V HA 0.503 4.622 4.120 -0.002 0.000 0.309 86 V C -0.108 176.030 176.094 0.073 0.000 1.052 86 V CA -0.416 61.891 62.300 0.011 0.000 0.908 86 V CB 1.937 33.757 31.823 -0.004 0.000 1.001 86 V HN 1.217 nan 8.190 nan 0.000 0.431 87 E N 5.334 125.604 120.200 0.118 0.000 2.354 87 E HA 0.449 4.798 4.350 -0.002 0.000 0.269 87 E C -0.994 175.601 176.600 -0.008 0.000 1.036 87 E CA -0.387 56.037 56.400 0.039 0.000 0.876 87 E CB 1.332 31.110 29.700 0.129 0.000 1.009 87 E HN 0.534 nan 8.360 nan 0.000 0.416 88 I N 3.146 123.667 120.570 -0.082 0.000 2.371 88 I HA 0.437 4.606 4.170 -0.002 0.000 0.282 88 I C 0.344 176.452 176.117 -0.016 0.000 1.031 88 I CA 0.195 61.479 61.300 -0.027 0.000 1.180 88 I CB 0.946 38.925 38.000 -0.035 0.000 1.336 88 I HN 0.911 nan 8.210 nan 0.000 0.467 89 G N 3.814 112.609 108.800 -0.009 0.000 2.663 89 G HA2 0.036 3.994 3.960 -0.002 0.000 0.686 89 G HA3 0.036 3.994 3.960 -0.002 0.000 0.686 89 G C -0.216 174.697 174.900 0.023 0.000 1.288 89 G CA -0.604 44.457 45.100 -0.065 0.000 0.836 89 G HN 0.855 nan 8.290 nan 0.000 0.584 90 G N -0.916 107.901 108.800 0.028 0.000 2.333 90 G HA2 0.533 4.492 3.960 -0.002 0.000 0.290 90 G HA3 0.533 4.492 3.960 -0.002 0.000 0.290 90 G C -0.559 174.432 174.900 0.150 0.000 1.150 90 G CA -0.320 44.873 45.100 0.156 0.000 0.895 90 G HN 0.705 nan 8.290 nan 0.000 0.444 91 W N 1.376 122.754 121.300 0.130 0.000 2.632 91 W HA 0.341 4.999 4.660 -0.002 0.000 0.328 91 W C 0.163 176.798 176.519 0.194 0.000 1.044 91 W CA -1.046 56.410 57.345 0.185 0.000 1.225 91 W CB 1.487 31.075 29.460 0.213 0.000 1.396 91 W HN 0.423 nan 8.180 nan 0.000 0.499 92 N N 3.967 122.915 118.700 0.413 0.000 2.452 92 N HA 0.063 4.802 4.740 -0.002 0.000 0.266 92 N C -1.546 174.179 175.510 0.358 0.000 1.209 92 N CA -1.268 51.968 53.050 0.310 0.000 0.929 92 N CB 1.210 39.838 38.487 0.234 0.000 1.063 92 N HN 0.079 nan 8.380 nan 0.000 0.472 93 P HA -0.042 nan 4.420 nan 0.000 0.234 93 P C 1.172 178.585 177.300 0.190 0.000 1.167 93 P CA 0.770 64.011 63.100 0.235 0.000 0.763 93 P CB 0.212 32.013 31.700 0.168 0.000 0.835 94 M N -0.975 118.733 119.600 0.180 0.000 2.492 94 M HA -0.011 4.467 4.480 -0.002 0.000 0.262 94 M C 1.665 178.061 176.300 0.160 0.000 1.090 94 M CA 1.107 56.489 55.300 0.137 0.000 1.110 94 M CB -1.021 31.643 32.600 0.107 0.000 1.407 94 M HN -0.038 nan 8.290 nan 0.000 0.470 95 V N -3.788 116.277 119.914 0.252 0.000 3.660 95 V HA 0.099 4.217 4.120 -0.002 0.000 0.276 95 V C 1.802 178.091 176.094 0.325 0.000 1.317 95 V CA 0.263 62.739 62.300 0.294 0.000 1.097 95 V CB -0.554 31.505 31.823 0.393 0.000 0.863 95 V HN 0.098 nan 8.190 nan 0.000 0.438 96 V N 0.690 120.779 119.914 0.292 0.000 2.788 96 V HA 0.047 4.165 4.120 -0.002 0.000 0.251 96 V C 1.494 177.613 176.094 0.042 0.000 1.068 96 V CA 1.267 63.698 62.300 0.218 0.000 1.090 96 V CB -0.378 31.545 31.823 0.167 0.000 0.710 96 V HN 0.549 nan 8.190 nan 0.000 0.467 97 S N 0.252 115.955 115.700 0.006 0.000 2.576 97 S HA 0.243 4.712 4.470 -0.002 0.000 0.276 97 S C 0.774 175.318 174.600 -0.092 0.000 1.339 97 S CA -0.041 58.113 58.200 -0.077 0.000 1.039 97 S CB 0.878 64.049 63.200 -0.049 0.000 0.902 97 S HN 0.560 nan 8.310 nan 0.000 0.516 98 S N 1.863 117.482 115.700 -0.136 0.000 3.572 98 S HA -0.115 4.353 4.470 -0.002 0.000 0.394 98 S C -0.426 174.071 174.600 -0.173 0.000 0.923 98 S CA 0.518 58.638 58.200 -0.133 0.000 1.291 98 S CB -1.027 62.114 63.200 -0.098 0.000 0.914 98 S HN 0.624 nan 8.310 nan 0.000 0.545 99 Q N 0.511 120.187 119.800 -0.205 0.000 2.397 99 Q HA 0.445 4.783 4.340 -0.002 0.000 0.275 99 Q C 0.072 175.834 176.000 -0.397 0.000 1.090 99 Q CA -0.734 54.812 55.803 -0.428 0.000 0.809 99 Q CB 1.549 29.921 28.738 -0.611 0.000 1.362 99 Q HN 0.368 nan 8.270 nan 0.000 0.431 100 R N 1.182 121.406 120.500 -0.460 0.000 2.410 100 R HA 0.621 4.960 4.340 -0.002 0.000 0.288 100 R C -0.728 175.352 176.300 -0.366 0.000 1.051 100 R CA 0.036 55.999 56.100 -0.228 0.000 1.021 100 R CB 0.601 30.845 30.300 -0.094 0.000 1.032 100 R HN 0.397 nan 8.270 nan 0.000 0.481 101 F N 0.308 120.370 119.950 0.185 0.000 2.664 101 F HA 0.417 4.942 4.527 -0.002 0.000 0.317 101 F C -0.148 175.736 175.800 0.140 0.000 1.108 101 F CA -0.923 57.208 58.000 0.218 0.000 0.957 101 F CB 1.660 40.819 39.000 0.266 0.000 1.365 101 F HN 0.092 nan 8.300 nan 0.000 0.475 102 K N 1.797 122.397 120.400 0.334 0.000 2.358 102 K HA 0.517 4.836 4.320 -0.002 0.000 0.260 102 K C -1.319 175.377 176.600 0.160 0.000 0.956 102 K CA -0.656 55.752 56.287 0.201 0.000 0.834 102 K CB 2.330 34.916 32.500 0.142 0.000 1.102 102 K HN 0.514 nan 8.250 nan 0.000 0.431 103 L N 4.142 125.428 121.223 0.106 0.000 2.331 103 L HA 0.274 4.613 4.340 -0.002 0.000 0.278 103 L C -1.174 175.716 176.870 0.032 0.000 1.106 103 L CA -0.751 54.097 54.840 0.014 0.000 0.824 103 L CB 0.447 42.464 42.059 -0.072 0.000 1.142 103 L HN 0.427 nan 8.230 nan 0.000 0.443 104 L N 5.226 126.446 121.223 -0.004 0.000 2.276 104 L HA 0.413 4.751 4.340 -0.002 0.000 0.286 104 L C 0.326 177.201 176.870 0.007 0.000 1.024 104 L CA 0.256 55.109 54.840 0.022 0.000 0.826 104 L CB 1.167 43.235 42.059 0.014 0.000 1.211 104 L HN 0.588 nan 8.230 nan 0.000 0.422 105 T N 2.622 117.208 114.554 0.053 0.000 2.904 105 T HA 0.193 4.542 4.350 -0.002 0.000 0.290 105 T C 1.426 176.140 174.700 0.024 0.000 1.018 105 T CA -0.238 61.882 62.100 0.033 0.000 1.075 105 T CB 1.158 70.065 68.868 0.065 0.000 0.986 105 T HN 0.587 nan 8.240 nan 0.000 0.523 106 R N 1.107 121.608 120.500 0.002 0.000 2.081 106 R HA -0.110 4.229 4.340 -0.002 0.000 0.235 106 R C 1.511 177.811 176.300 0.001 0.000 1.131 106 R CA 2.072 58.179 56.100 0.011 0.000 0.960 106 R CB -0.169 30.134 30.300 0.005 0.000 0.856 106 R HN 0.752 nan 8.270 nan 0.000 0.436 107 D N -1.315 119.061 120.400 -0.039 0.000 2.352 107 D HA 0.038 4.676 4.640 -0.002 0.000 0.232 107 D C 0.719 177.011 176.300 -0.012 0.000 1.055 107 D CA 0.825 54.793 54.000 -0.054 0.000 0.891 107 D CB 0.166 40.891 40.800 -0.125 0.000 0.897 107 D HN 0.383 nan 8.370 nan 0.000 0.529 108 G N -0.233 108.589 108.800 0.037 0.000 2.171 108 G HA2 -0.264 3.694 3.960 -0.002 0.000 0.238 108 G HA3 -0.264 3.694 3.960 -0.002 0.000 0.238 108 G C -0.293 174.739 174.900 0.220 0.000 1.039 108 G CA -0.143 45.021 45.100 0.106 0.000 0.759 108 G HN 0.628 nan 8.290 nan 0.000 0.501 109 H N 0.243 119.359 119.070 0.077 0.000 2.562 109 H HA 0.388 4.943 4.556 -0.002 0.000 0.352 109 H C -0.012 175.373 175.328 0.096 0.000 1.125 109 H CA -0.202 55.910 56.048 0.107 0.000 1.379 109 H CB 0.937 30.794 29.762 0.160 0.000 1.464 109 H HN 0.351 nan 8.280 nan 0.000 0.563 110 E N 3.410 123.716 120.200 0.178 0.000 2.376 110 E HA 0.127 4.476 4.350 -0.002 0.000 0.236 110 E C -0.669 175.998 176.600 0.113 0.000 0.962 110 E CA -0.539 55.936 56.400 0.125 0.000 0.768 110 E CB 0.734 30.488 29.700 0.090 0.000 1.236 110 E HN 0.355 nan 8.360 nan 0.000 0.431 111 I N -0.160 120.494 120.570 0.140 0.000 2.365 111 I HA 0.401 4.570 4.170 -0.002 0.000 0.291 111 I C -2.685 173.495 176.117 0.105 0.000 1.004 111 I CA -2.616 58.761 61.300 0.128 0.000 1.311 111 I CB 0.726 38.858 38.000 0.219 0.000 1.401 111 I HN 0.043 nan 8.210 nan 0.000 0.491 112 P HA 0.186 nan 4.420 nan 0.000 0.270 112 P C -0.989 176.366 177.300 0.091 0.000 1.242 112 P CA 0.067 63.206 63.100 0.064 0.000 0.768 112 P CB 0.728 32.431 31.700 0.005 0.000 0.820 113 V N 5.615 125.636 119.914 0.178 0.000 2.656 113 V HA 0.521 4.639 4.120 -0.002 0.000 0.307 113 V C 0.307 176.579 176.094 0.296 0.000 1.051 113 V CA -0.677 61.769 62.300 0.243 0.000 0.893 113 V CB 1.881 33.874 31.823 0.283 0.000 0.999 113 V HN 0.378 nan 8.190 nan 0.000 0.426 114 I N 1.694 122.378 120.570 0.190 0.000 2.740 114 I HA 0.859 5.027 4.170 -0.002 0.000 0.303 114 I C 0.152 176.196 176.117 -0.121 0.000 1.044 114 I CA -0.542 60.829 61.300 0.118 0.000 1.064 114 I CB 2.425 40.425 38.000 -0.001 0.000 1.249 114 I HN 0.586 nan 8.210 nan 0.000 0.433 115 S N 2.573 118.087 115.700 -0.310 0.000 2.585 115 S HA 0.731 5.200 4.470 -0.002 0.000 0.277 115 S C 0.311 174.680 174.600 -0.386 0.000 1.241 115 S CA -0.401 57.321 58.200 -0.797 0.000 1.041 115 S CB 1.268 63.840 63.200 -1.047 0.000 0.987 115 S HN 1.068 nan 8.310 nan 0.000 0.512 133 A N 1.613 124.462 122.820 0.049 0.000 2.310 133 A HA 0.559 4.877 4.320 -0.002 0.000 0.299 133 A C 1.337 178.959 177.584 0.063 0.000 1.147 133 A CA -0.765 51.308 52.037 0.061 0.000 0.818 133 A CB 0.339 19.370 19.000 0.051 0.000 1.096 133 A HN 0.577 nan 8.150 nan 0.000 0.495 134 I N 1.710 122.332 120.570 0.086 0.000 2.335 134 I HA -0.295 3.873 4.170 -0.002 0.000 0.251 134 I C 2.622 178.771 176.117 0.054 0.000 1.129 134 I CA 1.801 63.154 61.300 0.087 0.000 1.402 134 I CB -0.041 38.050 38.000 0.151 0.000 1.069 134 I HN 0.749 nan 8.210 nan 0.000 0.424 135 A N -0.390 122.458 122.820 0.047 0.000 2.172 135 A HA -0.162 4.156 4.320 -0.002 0.000 0.216 135 A C 1.677 179.279 177.584 0.031 0.000 1.154 135 A CA 1.533 53.588 52.037 0.029 0.000 0.701 135 A CB -0.326 18.691 19.000 0.028 0.000 0.789 135 A HN 0.352 nan 8.150 nan 0.000 0.465 136 D N -0.721 119.701 120.400 0.035 0.000 2.389 136 D HA 0.172 4.811 4.640 -0.002 0.000 0.206 136 D C 0.368 176.686 176.300 0.030 0.000 1.055 136 D CA -0.008 54.009 54.000 0.029 0.000 0.856 136 D CB 0.099 40.912 40.800 0.022 0.000 0.957 136 D HN 0.408 nan 8.370 nan 0.000 0.509 137 I N 1.855 122.451 120.570 0.042 0.000 2.598 137 I HA -0.073 4.096 4.170 -0.002 0.000 0.284 137 I C 0.369 176.532 176.117 0.077 0.000 1.140 137 I CA -0.099 61.215 61.300 0.024 0.000 1.420 137 I CB 0.961 38.962 38.000 0.002 0.000 1.387 137 I HN -0.338 nan 8.210 nan 0.000 0.553 138 V N 8.085 127.995 119.914 -0.007 0.000 2.521 138 V HA 0.046 4.165 4.120 -0.002 0.000 0.286 138 V C -0.049 176.024 176.094 -0.037 0.000 1.034 138 V CA 0.236 62.545 62.300 0.016 0.000 1.045 138 V CB 0.213 32.014 31.823 -0.036 0.000 0.974 138 V HN 0.307 nan 8.190 nan 0.000 0.480 139 F N 3.265 123.194 119.950 -0.035 0.000 2.436 139 F HA 0.516 5.042 4.527 -0.003 0.000 0.340 139 F C 0.180 176.064 175.800 0.140 0.000 1.113 139 F CA -0.692 57.324 58.000 0.026 0.000 1.022 139 F CB 1.626 40.625 39.000 -0.002 0.000 1.128 139 F HN 0.400 nan 8.300 nan 0.000 0.466 140 D N 1.677 122.212 120.400 0.226 0.000 2.696 140 D HA 0.385 5.023 4.640 -0.002 0.000 0.251 140 D C 0.363 176.763 176.300 0.166 0.000 1.188 140 D CA -0.279 53.792 54.000 0.119 0.000 0.876 140 D CB 1.949 42.743 40.800 -0.011 0.000 1.334 140 D HN 0.688 nan 8.370 nan 0.000 0.540 141 G N 1.264 110.176 108.800 0.187 0.000 3.324 141 G HA2 0.402 4.360 3.960 -0.002 0.000 0.251 141 G HA3 0.402 4.360 3.960 -0.002 0.000 0.251 141 G C 0.931 175.468 174.900 -0.605 0.000 1.072 141 G CA 0.066 45.161 45.100 -0.009 0.000 0.787 141 G HN 0.879 nan 8.290 nan 0.000 0.537 142 G N -0.093 108.480 108.800 -0.379 0.000 2.246 142 G HA2 -0.279 3.679 3.960 -0.002 0.000 0.273 142 G HA3 -0.279 3.679 3.960 -0.002 0.000 0.273 142 G C 0.038 174.648 174.900 -0.483 0.000 1.055 142 G CA -0.074 44.794 45.100 -0.387 0.000 0.851 142 G HN 0.354 nan 8.290 nan 0.000 0.500 143 F N -0.863 119.038 119.950 -0.082 0.000 2.403 143 F HA 0.637 5.162 4.527 -0.002 0.000 0.326 143 F C 1.518 177.284 175.800 -0.057 0.000 1.081 143 F CA -0.361 57.599 58.000 -0.067 0.000 1.041 143 F CB 1.331 40.295 39.000 -0.060 0.000 1.234 143 F HN 0.059 nan 8.300 nan 0.000 0.503 144 A N 0.414 123.341 122.820 0.179 0.000 1.970 144 A HA 0.107 4.425 4.320 -0.002 0.000 0.216 144 A C -0.142 177.478 177.584 0.060 0.000 1.170 144 A CA 1.555 53.644 52.037 0.086 0.000 0.645 144 A CB -0.661 18.388 19.000 0.082 0.000 0.816 144 A HN 0.842 nan 8.150 nan 0.000 0.447 145 D N -4.197 116.245 120.400 0.071 0.000 2.738 145 D HA 0.167 4.806 4.640 -0.002 0.000 0.308 145 D C 0.222 176.515 176.300 -0.012 0.000 1.311 145 D CA -0.287 53.723 54.000 0.016 0.000 0.799 145 D CB 0.416 41.225 40.800 0.015 0.000 1.332 145 D HN -0.123 nan 8.370 nan 0.000 0.441 146 K N -0.187 120.191 120.400 -0.036 0.000 2.074 146 K HA -0.171 4.148 4.320 -0.002 0.000 0.209 146 K C 1.876 178.455 176.600 -0.036 0.000 1.048 146 K CA 2.190 58.448 56.287 -0.049 0.000 0.926 146 K CB -0.563 31.918 32.500 -0.031 0.000 0.713 146 K HN 0.445 nan 8.250 nan 0.000 0.444 147 A N 0.861 123.675 122.820 -0.011 0.000 1.902 147 A HA -0.227 4.092 4.320 -0.002 0.000 0.217 147 A C 2.079 179.669 177.584 0.010 0.000 1.181 147 A CA 1.868 53.905 52.037 0.000 0.000 0.623 147 A CB -0.611 18.396 19.000 0.012 0.000 0.818 147 A HN 0.594 nan 8.150 nan 0.000 0.443 148 E N -0.284 119.938 120.200 0.036 0.000 2.072 148 E HA -0.100 4.249 4.350 -0.002 0.000 0.191 148 E C 2.154 178.739 176.600 -0.025 0.000 0.985 148 E CA 0.907 57.375 56.400 0.114 0.000 0.801 148 E CB -0.226 29.617 29.700 0.238 0.000 0.750 148 E HN 0.546 nan 8.360 nan 0.000 0.452 149 A N 1.112 123.731 122.820 -0.335 0.000 1.902 149 A HA -0.212 4.106 4.320 -0.002 0.000 0.217 149 A C 1.884 179.333 177.584 -0.225 0.000 1.181 149 A CA 1.599 53.191 52.037 -0.741 0.000 0.623 149 A CB -0.470 18.227 19.000 -0.504 0.000 0.818 149 A HN 0.296 nan 8.150 nan 0.000 0.443 150 E N 0.230 120.379 120.200 -0.085 0.000 2.204 150 E HA -0.127 4.222 4.350 -0.002 0.000 0.194 150 E C 2.167 178.759 176.600 -0.013 0.000 0.989 150 E CA 1.178 57.563 56.400 -0.025 0.000 0.824 150 E CB -0.140 29.550 29.700 -0.016 0.000 0.756 150 E HN 0.801 nan 8.360 nan 0.000 0.477 151 S N -0.052 115.651 115.700 0.004 0.000 2.481 151 S HA -0.055 4.414 4.470 -0.002 0.000 0.231 151 S C 1.157 175.702 174.600 -0.090 0.000 0.996 151 S CA 0.342 58.523 58.200 -0.033 0.000 0.942 151 S CB -0.155 63.031 63.200 -0.024 0.000 0.768 151 S HN 0.120 nan 8.310 nan 0.000 0.520 152 F N 2.277 122.209 119.950 -0.031 0.000 2.713 152 F HA 0.448 4.973 4.527 -0.002 0.000 0.294 152 F C 1.762 177.565 175.800 0.005 0.000 1.152 152 F CA -0.138 57.913 58.000 0.085 0.000 1.385 152 F CB -0.022 39.082 39.000 0.174 0.000 0.981 152 F HN 0.358 nan 8.300 nan 0.000 0.514 153 G N 0.889 109.696 108.800 0.011 0.000 2.175 153 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.265 153 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.265 153 G C 0.384 175.276 174.900 -0.015 0.000 0.979 153 G CA 0.033 45.099 45.100 -0.058 0.000 0.663 153 G HN 0.362 nan 8.290 nan 0.000 0.533 154 I N 0.826 121.405 120.570 0.016 0.000 2.529 154 I HA 0.491 4.660 4.170 -0.002 0.000 0.284 154 I C 0.730 176.840 176.117 -0.012 0.000 1.082 154 I CA -0.280 61.013 61.300 -0.013 0.000 1.406 154 I CB 0.702 38.691 38.000 -0.018 0.000 1.405 154 I HN -0.026 nan 8.210 nan 0.000 0.548 155 R N 5.387 125.868 120.500 -0.032 0.000 2.774 155 R HA 0.476 4.815 4.340 -0.002 0.000 0.272 155 R C -2.762 173.519 176.300 -0.031 0.000 1.000 155 R CA -2.499 53.591 56.100 -0.016 0.000 0.906 155 R CB 1.266 31.557 30.300 -0.016 0.000 1.227 155 R HN 0.160 nan 8.270 nan 0.000 0.468 156 P HA 0.110 nan 4.420 nan 0.000 0.264 156 P C 0.646 177.927 177.300 -0.031 0.000 1.193 156 P CA 1.034 64.123 63.100 -0.019 0.000 0.763 156 P CB 0.460 32.160 31.700 0.000 0.000 0.810 157 G N 2.262 111.030 108.800 -0.054 0.000 2.278 157 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.210 157 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.210 157 G C -0.121 174.726 174.900 -0.087 0.000 1.000 157 G CA -0.463 44.611 45.100 -0.044 0.000 0.635 157 G HN 0.492 nan 8.290 nan 0.000 0.495 158 D N 2.310 122.641 120.400 -0.115 0.000 2.525 158 D HA 0.430 5.069 4.640 -0.002 0.000 0.235 158 D C 1.272 177.440 176.300 -0.220 0.000 1.137 158 D CA 1.310 55.216 54.000 -0.157 0.000 0.868 158 D CB 1.069 41.772 40.800 -0.161 0.000 1.180 158 D HN 0.577 nan 8.370 nan 0.000 0.465 159 T N -0.600 113.791 114.554 -0.271 0.000 2.913 159 T HA 0.592 4.941 4.350 -0.002 0.000 0.287 159 T C 0.343 174.950 174.700 -0.156 0.000 1.008 159 T CA -0.804 61.137 62.100 -0.265 0.000 1.067 159 T CB 0.585 69.215 68.868 -0.396 0.000 0.996 159 T HN 0.256 nan 8.240 nan 0.000 0.513 160 I N 2.591 123.097 120.570 -0.107 0.000 2.411 160 I HA 0.361 4.529 4.170 -0.002 0.000 0.284 160 I C -0.746 175.466 176.117 0.158 0.000 1.012 160 I CA -1.177 60.108 61.300 -0.026 0.000 1.119 160 I CB 1.959 39.835 38.000 -0.206 0.000 1.261 160 I HN 0.443 nan 8.210 nan 0.000 0.448 161 V N 7.786 127.846 119.914 0.244 0.000 2.427 161 V HA 0.361 4.480 4.120 -0.002 0.000 0.286 161 V C -2.156 174.211 176.094 0.455 0.000 1.034 161 V CA -2.110 60.366 62.300 0.293 0.000 0.893 161 V CB 1.344 33.262 31.823 0.159 0.000 0.982 161 V HN 0.507 nan 8.190 nan 0.000 0.452 162 P HA 0.001 nan 4.420 nan 0.000 0.266 162 P C -0.816 176.532 177.300 0.080 0.000 1.186 162 P CA 0.261 63.411 63.100 0.084 0.000 0.767 162 P CB 0.372 31.901 31.700 -0.285 0.000 0.820 163 D N 1.146 121.593 120.400 0.079 0.000 2.441 163 D HA 0.435 5.074 4.640 -0.002 0.000 0.231 163 D C -1.217 175.157 176.300 0.122 0.000 1.073 163 D CA -0.143 53.914 54.000 0.096 0.000 0.850 163 D CB 0.149 40.996 40.800 0.078 0.000 1.062 163 D HN 0.039 nan 8.370 nan 0.000 0.524 164 S N 2.213 117.975 115.700 0.104 0.000 2.652 164 S HA 0.408 4.877 4.470 -0.002 0.000 0.273 164 S C -0.655 173.996 174.600 0.086 0.000 1.172 164 S CA -0.683 57.585 58.200 0.114 0.000 1.009 164 S CB 0.385 63.681 63.200 0.160 0.000 1.094 164 S HN 0.421 nan 8.310 nan 0.000 0.471 165 S N 3.679 119.423 115.700 0.073 0.000 2.624 165 S HA 0.805 5.274 4.470 -0.002 0.000 0.263 165 S C 0.335 174.985 174.600 0.083 0.000 1.287 165 S CA -0.363 57.875 58.200 0.064 0.000 0.990 165 S CB 1.189 64.423 63.200 0.055 0.000 0.950 165 S HN 1.259 nan 8.310 nan 0.000 0.561 166 A N 1.426 124.293 122.820 0.077 0.000 2.274 166 A HA 0.712 5.031 4.320 -0.002 0.000 0.309 166 A C -0.018 177.736 177.584 0.282 0.000 1.226 166 A CA -1.038 51.075 52.037 0.127 0.000 0.853 166 A CB -0.364 18.653 19.000 0.029 0.000 1.146 166 A HN 1.185 nan 8.150 nan 0.000 0.518 167 I N -0.009 120.710 120.570 0.249 0.000 2.686 167 I HA 0.563 4.732 4.170 -0.002 0.000 0.295 167 I C -1.162 174.883 176.117 -0.119 0.000 1.114 167 I CA -1.207 60.179 61.300 0.143 0.000 1.038 167 I CB 1.467 39.491 38.000 0.040 0.000 1.238 167 I HN 0.312 nan 8.210 nan 0.000 0.420 168 L N 4.366 125.306 121.223 -0.472 0.000 2.453 168 L HA 0.294 4.633 4.340 -0.002 0.000 0.272 168 L C 1.091 177.791 176.870 -0.284 0.000 1.182 168 L CA 0.654 55.180 54.840 -0.524 0.000 0.858 168 L CB 0.856 42.510 42.059 -0.676 0.000 1.120 168 L HN 0.977 nan 8.230 nan 0.000 0.474 169 T N 0.314 114.721 114.554 -0.246 0.000 2.766 169 T HA 0.362 4.710 4.350 -0.002 0.000 0.295 169 T C 1.422 176.032 174.700 -0.150 0.000 1.024 169 T CA -0.131 61.868 62.100 -0.168 0.000 1.018 169 T CB 0.498 69.276 68.868 -0.151 0.000 1.002 169 T HN 0.630 nan 8.240 nan 0.000 0.532 170 A N 2.045 124.800 122.820 -0.108 0.000 1.892 170 A HA -0.204 4.114 4.320 -0.002 0.000 0.218 170 A C 2.138 179.665 177.584 -0.096 0.000 1.188 170 A CA 2.151 54.133 52.037 -0.092 0.000 0.631 170 A CB -1.315 17.645 19.000 -0.067 0.000 0.822 170 A HN 0.999 nan 8.150 nan 0.000 0.447 171 N N -0.894 117.749 118.700 -0.095 0.000 2.461 171 N HA -0.033 4.705 4.740 -0.002 0.000 0.188 171 N C 0.159 175.604 175.510 -0.107 0.000 1.134 171 N CA 1.023 54.020 53.050 -0.088 0.000 0.878 171 N CB -0.465 37.978 38.487 -0.073 0.000 0.972 171 N HN 0.652 nan 8.380 nan 0.000 0.456 172 E N -1.677 118.435 120.200 -0.146 0.000 3.286 172 E HA -0.219 4.130 4.350 -0.002 0.000 0.292 172 E C 0.231 176.732 176.600 -0.166 0.000 0.928 172 E CA 0.630 56.919 56.400 -0.185 0.000 0.982 172 E CB -0.787 28.815 29.700 -0.164 0.000 1.500 172 E HN 0.285 nan 8.360 nan 0.000 0.441 173 K N 0.047 120.361 120.400 -0.142 0.000 2.352 173 K HA 0.157 4.476 4.320 -0.002 0.000 0.194 173 K C 0.458 176.968 176.600 -0.150 0.000 1.038 173 K CA 0.436 56.653 56.287 -0.117 0.000 1.023 173 K CB 0.358 32.809 32.500 -0.082 0.000 0.840 173 K HN 0.163 nan 8.250 nan 0.000 0.519 174 N N 0.093 118.670 118.700 -0.204 0.000 2.380 174 N HA 0.423 5.161 4.740 -0.002 0.000 0.290 174 N C -0.605 174.669 175.510 -0.393 0.000 1.236 174 N CA -0.555 52.324 53.050 -0.285 0.000 0.780 174 N CB 2.088 40.436 38.487 -0.232 0.000 1.438 174 N HN -0.169 nan 8.380 nan 0.000 0.491 175 I N 0.973 121.163 120.570 -0.634 0.000 2.569 175 I HA 0.452 4.621 4.170 -0.002 0.000 0.296 175 I C -0.504 175.235 176.117 -0.630 0.000 1.028 175 I CA -0.730 60.184 61.300 -0.643 0.000 1.082 175 I CB 2.142 39.702 38.000 -0.732 0.000 1.264 175 I HN 0.247 nan 8.210 nan 0.000 0.429 176 I N 4.894 125.302 120.570 -0.270 0.000 2.362 176 I HA 0.470 4.638 4.170 -0.002 0.000 0.289 176 I C -0.055 176.085 176.117 0.039 0.000 0.994 176 I CA 0.093 61.341 61.300 -0.087 0.000 1.158 176 I CB 1.552 39.544 38.000 -0.014 0.000 1.315 176 I HN 0.685 nan 8.210 nan 0.000 0.451 177 S N 5.193 120.993 115.700 0.167 0.000 2.672 177 S HA 0.540 5.008 4.470 -0.002 0.000 0.271 177 S C -1.004 173.742 174.600 0.243 0.000 1.171 177 S CA -1.122 57.203 58.200 0.208 0.000 0.817 177 S CB 1.732 65.072 63.200 0.234 0.000 1.150 177 S HN 0.613 nan 8.310 nan 0.000 0.478 178 K N -0.276 120.236 120.400 0.187 0.000 2.098 178 K HA 0.685 5.003 4.320 -0.002 0.000 0.244 178 K C 0.646 177.345 176.600 0.166 0.000 1.014 178 K CA -0.132 56.245 56.287 0.150 0.000 0.917 178 K CB 0.617 33.159 32.500 0.070 0.000 1.072 178 K HN 2.112 nan 8.250 nan 0.000 0.477 179 A N 0.378 123.266 122.820 0.113 0.000 2.832 179 A HA -0.153 4.166 4.320 -0.002 0.000 0.280 179 A C 0.762 178.422 177.584 0.126 0.000 1.464 179 A CA 1.143 53.227 52.037 0.079 0.000 0.804 179 A CB -2.545 16.479 19.000 0.040 0.000 1.020 179 A HN 1.023 nan 8.150 nan 0.000 0.563 180 W N 0.151 121.383 121.300 -0.113 0.000 2.425 180 W HA -0.038 4.620 4.660 -0.003 0.000 0.277 180 W C 0.552 176.967 176.519 -0.173 0.000 1.231 180 W CA 1.214 58.386 57.345 -0.288 0.000 1.248 180 W CB 0.123 29.101 29.460 -0.803 0.000 1.117 180 W HN 0.681 nan 8.180 nan 0.000 0.568 181 D N 0.975 121.332 120.400 -0.072 0.000 2.411 181 D HA -0.002 4.637 4.640 -0.002 0.000 0.225 181 D C -0.597 175.669 176.300 -0.058 0.000 1.156 181 D CA 0.248 54.196 54.000 -0.088 0.000 0.874 181 D CB -0.413 40.422 40.800 0.059 0.000 1.034 181 D HN 0.048 nan 8.370 nan 0.000 0.502 182 N N 3.936 122.510 118.700 -0.210 0.000 2.642 182 N HA 0.071 4.809 4.740 -0.002 0.000 0.308 182 N C 0.422 175.677 175.510 -0.424 0.000 1.914 182 N CA -0.463 52.330 53.050 -0.428 0.000 0.893 182 N CB 0.165 38.113 38.487 -0.898 0.000 1.322 182 N HN 0.156 nan 8.380 nan 0.000 0.490 183 R N 0.083 120.382 120.500 -0.336 0.000 2.240 183 R HA -0.083 4.255 4.340 -0.002 0.000 0.203 183 R C 1.472 177.479 176.300 -0.488 0.000 1.011 183 R CA 0.215 56.144 56.100 -0.285 0.000 1.007 183 R CB -0.849 29.398 30.300 -0.088 0.000 0.911 183 R HN 0.559 nan 8.270 nan 0.000 0.468 184 Y N 1.092 120.662 120.300 -1.218 0.000 2.069 184 Y HA -0.262 4.287 4.550 -0.002 0.000 0.278 184 Y C 2.209 177.787 175.900 -0.537 0.000 1.175 184 Y CA 2.114 59.325 58.100 -1.482 0.000 1.134 184 Y CB -0.636 36.724 38.460 -1.835 0.000 0.965 184 Y HN 0.070 nan 8.280 nan 0.000 0.498 185 G N -0.564 107.776 108.800 -0.766 0.000 2.421 185 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.217 185 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.217 185 G C 1.585 176.249 174.900 -0.393 0.000 1.143 185 G CA 0.956 45.650 45.100 -0.677 0.000 0.784 185 G HN 0.407 nan 8.290 nan 0.000 0.541 186 V N 0.755 120.491 119.914 -0.297 0.000 2.295 186 V HA -0.092 4.026 4.120 -0.002 0.000 0.246 186 V C 2.684 178.764 176.094 -0.022 0.000 1.049 186 V CA 1.313 63.533 62.300 -0.134 0.000 1.024 186 V CB -0.389 31.363 31.823 -0.118 0.000 0.648 186 V HN 0.334 nan 8.190 nan 0.000 0.447 187 L N -1.046 120.163 121.223 -0.025 0.000 2.056 187 L HA -0.212 4.127 4.340 -0.002 0.000 0.207 187 L C 2.468 179.425 176.870 0.146 0.000 1.078 187 L CA 2.136 57.056 54.840 0.133 0.000 0.749 187 L CB -0.225 41.939 42.059 0.175 0.000 0.901 187 L HN 0.381 nan 8.230 nan 0.000 0.433 188 M N -0.845 118.745 119.600 -0.016 0.000 2.082 188 M HA -0.235 4.244 4.480 -0.002 0.000 0.258 188 M C 1.966 178.172 176.300 -0.156 0.000 1.069 188 M CA 1.880 57.050 55.300 -0.216 0.000 1.102 188 M CB -0.188 32.009 32.600 -0.672 0.000 1.336 188 M HN 0.034 nan 8.290 nan 0.000 0.404 189 V N -0.713 119.113 119.914 -0.147 0.000 2.358 189 V HA -0.236 3.883 4.120 -0.002 0.000 0.246 189 V C 2.508 178.566 176.094 -0.060 0.000 1.047 189 V CA 2.022 64.260 62.300 -0.104 0.000 1.035 189 V CB -0.831 30.934 31.823 -0.098 0.000 0.658 189 V HN 0.733 nan 8.190 nan 0.000 0.452 190 S N -0.445 115.244 115.700 -0.018 0.000 2.368 190 S HA -0.214 4.255 4.470 -0.002 0.000 0.225 190 S C 1.957 176.541 174.600 -0.025 0.000 1.030 190 S CA 1.540 59.731 58.200 -0.015 0.000 0.999 190 S CB -0.283 62.937 63.200 0.032 0.000 0.844 190 S HN 0.628 nan 8.310 nan 0.000 0.459 191 E N 1.026 121.241 120.200 0.026 0.000 2.150 191 E HA -0.033 4.316 4.350 -0.002 0.000 0.193 191 E C 2.109 178.683 176.600 -0.044 0.000 0.985 191 E CA 0.558 56.975 56.400 0.028 0.000 0.814 191 E CB -0.475 29.322 29.700 0.162 0.000 0.752 191 E HN 0.487 nan 8.360 nan 0.000 0.466 192 L N 0.494 121.678 121.223 -0.065 0.000 2.046 192 L HA -0.159 4.179 4.340 -0.002 0.000 0.208 192 L C 2.289 179.099 176.870 -0.100 0.000 1.077 192 L CA 1.359 56.147 54.840 -0.087 0.000 0.747 192 L CB -0.423 41.578 42.059 -0.097 0.000 0.896 192 L HN 0.043 nan 8.230 nan 0.000 0.432 193 A N -0.477 122.279 122.820 -0.107 0.000 1.873 193 A HA -0.274 4.044 4.320 -0.002 0.000 0.215 193 A C 2.169 179.596 177.584 -0.263 0.000 1.186 193 A CA 1.784 53.752 52.037 -0.116 0.000 0.616 193 A CB -0.527 18.441 19.000 -0.054 0.000 0.823 193 A HN 0.528 nan 8.150 nan 0.000 0.442 194 E N -0.260 119.680 120.200 -0.434 0.000 2.031 194 E HA -0.116 4.233 4.350 -0.002 0.000 0.193 194 E C 2.115 178.520 176.600 -0.326 0.000 0.994 194 E CA 1.027 57.003 56.400 -0.706 0.000 0.800 194 E CB -0.257 29.150 29.700 -0.488 0.000 0.752 194 E HN 0.518 nan 8.360 nan 0.000 0.447 195 A N 0.183 122.896 122.820 -0.178 0.000 2.070 195 A HA -0.113 4.206 4.320 -0.002 0.000 0.220 195 A C 1.806 179.344 177.584 -0.076 0.000 1.159 195 A CA 0.883 52.863 52.037 -0.095 0.000 0.656 195 A CB -0.128 18.838 19.000 -0.057 0.000 0.800 195 A HN 0.259 nan 8.150 nan 0.000 0.453 196 L N -1.325 119.845 121.223 -0.089 0.000 2.607 196 L HA 0.184 4.523 4.340 -0.002 0.000 0.228 196 L C 2.323 179.170 176.870 -0.038 0.000 1.123 196 L CA 1.073 55.879 54.840 -0.056 0.000 0.890 196 L CB -0.399 41.627 42.059 -0.055 0.000 1.103 196 L HN 0.330 nan 8.230 nan 0.000 0.468 197 S N -0.113 115.560 115.700 -0.045 0.000 2.374 197 S HA -0.164 4.305 4.470 -0.002 0.000 0.227 197 S C 1.792 176.408 174.600 0.026 0.000 1.037 197 S CA 1.636 59.853 58.200 0.029 0.000 1.024 197 S CB -0.215 63.056 63.200 0.118 0.000 0.861 197 S HN 0.539 nan 8.310 nan 0.000 0.456 198 G N 0.559 109.364 108.800 0.009 0.000 3.233 198 G HA2 0.206 4.165 3.960 -0.002 0.000 0.227 198 G HA3 0.206 4.165 3.960 -0.002 0.000 0.227 198 G C 0.103 175.004 174.900 0.002 0.000 1.175 198 G CA -0.238 44.868 45.100 0.009 0.000 0.781 198 G HN 0.331 nan 8.290 nan 0.000 0.542 199 Q N 0.772 120.570 119.800 -0.004 0.000 2.274 199 Q HA 0.384 4.722 4.340 -0.002 0.000 0.260 199 Q C -0.434 175.564 176.000 -0.003 0.000 0.974 199 Q CA -0.380 55.420 55.803 -0.005 0.000 0.876 199 Q CB 2.109 30.840 28.738 -0.011 0.000 1.297 199 Q HN 0.529 nan 8.270 nan 0.000 0.446 200 K N 1.357 121.757 120.400 0.000 0.000 2.182 200 K HA 0.716 5.034 4.320 -0.002 0.000 0.262 200 K C -0.609 175.993 176.600 0.003 0.000 0.957 200 K CA -0.584 55.705 56.287 0.002 0.000 0.842 200 K CB 1.214 33.718 32.500 0.006 0.000 1.099 200 K HN 0.323 nan 8.250 nan 0.000 0.438 201 L N 1.667 122.892 121.223 0.003 0.000 2.342 201 L HA 0.442 4.780 4.340 -0.002 0.000 0.271 201 L C 1.149 178.025 176.870 0.010 0.000 1.008 201 L CA -1.027 53.816 54.840 0.005 0.000 0.818 201 L CB 1.975 44.033 42.059 -0.002 0.000 1.296 201 L HN 1.061 nan 8.230 nan 0.000 0.427 202 G N 0.854 109.661 108.800 0.012 0.000 2.920 202 G HA2 -0.044 3.914 3.960 -0.002 0.000 0.208 202 G HA3 -0.044 3.914 3.960 -0.002 0.000 0.208 202 G C 0.227 175.134 174.900 0.012 0.000 1.159 202 G CA -0.021 45.086 45.100 0.012 0.000 0.784 202 G HN 0.773 nan 8.290 nan 0.000 0.535 203 N N -1.461 117.248 118.700 0.014 0.000 2.292 203 N HA 0.441 5.180 4.740 -0.002 0.000 0.303 203 N C -1.027 174.504 175.510 0.034 0.000 1.140 203 N CA -1.017 52.047 53.050 0.022 0.000 0.788 203 N CB 1.620 40.116 38.487 0.015 0.000 1.361 203 N HN -0.141 nan 8.380 nan 0.000 0.489 204 E N 1.029 121.269 120.200 0.067 0.000 1.996 204 E HA 0.237 4.586 4.350 -0.002 0.000 0.280 204 E C -1.434 175.231 176.600 0.107 0.000 1.092 204 E CA -0.551 55.899 56.400 0.084 0.000 0.862 204 E CB 0.185 29.985 29.700 0.166 0.000 1.066 204 E HN 0.575 nan 8.360 nan 0.000 0.396 205 L N 6.066 127.279 121.223 -0.018 0.000 2.276 205 L HA 0.378 4.717 4.340 -0.002 0.000 0.286 205 L C -1.605 175.193 176.870 -0.121 0.000 1.061 205 L CA -0.343 54.497 54.840 -0.001 0.000 0.807 205 L CB 0.286 42.323 42.059 -0.037 0.000 1.177 205 L HN 0.454 nan 8.230 nan 0.000 0.429 206 Y N 5.928 126.171 120.300 -0.094 0.000 2.328 206 Y HA 0.579 5.127 4.550 -0.002 0.000 0.337 206 Y C -0.338 175.545 175.900 -0.028 0.000 0.966 206 Y CA -0.670 57.343 58.100 -0.145 0.000 1.136 206 Y CB 1.518 39.791 38.460 -0.312 0.000 1.170 206 Y HN 0.428 nan 8.280 nan 0.000 0.470 207 L N 3.717 125.023 121.223 0.138 0.000 2.406 207 L HA 0.825 5.164 4.340 -0.002 0.000 0.270 207 L C -0.243 176.719 176.870 0.154 0.000 0.982 207 L CA 0.085 55.001 54.840 0.127 0.000 0.843 207 L CB 1.292 43.355 42.059 0.006 0.000 1.225 207 L HN 0.872 nan 8.230 nan 0.000 0.412 208 G N 2.051 110.964 108.800 0.188 0.000 2.474 208 G HA2 0.343 4.302 3.960 -0.002 0.000 0.234 208 G HA3 0.343 4.302 3.960 -0.002 0.000 0.234 208 G C -1.742 173.021 174.900 -0.229 0.000 1.204 208 G CA -0.168 44.830 45.100 -0.171 0.000 0.939 208 G HN 0.432 nan 8.290 nan 0.000 0.491 209 S N -0.279 115.067 115.700 -0.590 0.000 2.546 209 S HA 0.589 5.058 4.470 -0.002 0.000 0.272 209 S C -1.081 173.370 174.600 -0.247 0.000 1.140 209 S CA -0.739 57.308 58.200 -0.255 0.000 0.920 209 S CB 1.298 64.400 63.200 -0.164 0.000 1.083 209 S HN 0.562 nan 8.310 nan 0.000 0.476 210 N N 1.279 120.035 118.700 0.094 0.000 2.445 210 N HA 0.330 5.069 4.740 -0.002 0.000 0.264 210 N C -0.549 175.040 175.510 0.133 0.000 1.227 210 N CA -0.243 52.931 53.050 0.207 0.000 0.963 210 N CB 1.440 40.095 38.487 0.281 0.000 1.188 210 N HN 0.428 nan 8.380 nan 0.000 0.491 211 V N 1.126 121.116 119.914 0.126 0.000 2.617 211 V HA 0.140 4.259 4.120 -0.002 0.000 0.298 211 V C 0.118 176.252 176.094 0.066 0.000 1.048 211 V CA -0.201 62.150 62.300 0.084 0.000 0.964 211 V CB 0.601 32.463 31.823 0.066 0.000 1.004 211 V HN 0.762 nan 8.190 nan 0.000 0.466 212 Q N 2.399 122.225 119.800 0.043 0.000 2.468 212 Q HA -0.216 4.122 4.340 -0.002 0.000 0.289 212 Q C 1.140 177.115 176.000 -0.042 0.000 1.299 212 Q CA 1.008 56.817 55.803 0.009 0.000 0.838 212 Q CB -0.761 27.988 28.738 0.018 0.000 1.195 212 Q HN 0.907 nan 8.270 nan 0.000 0.456 213 E N 1.020 121.133 120.200 -0.144 0.000 2.107 213 E HA -0.178 4.170 4.350 -0.002 0.000 0.191 213 E C 1.058 177.514 176.600 -0.239 0.000 0.982 213 E CA 1.002 57.232 56.400 -0.282 0.000 0.809 213 E CB 0.297 29.543 29.700 -0.757 0.000 0.756 213 E HN 0.441 nan 8.360 nan 0.000 0.459 214 E N 0.357 120.422 120.200 -0.224 0.000 2.409 214 E HA -0.094 4.254 4.350 -0.002 0.000 0.198 214 E C 1.781 178.346 176.600 -0.059 0.000 1.024 214 E CA 0.994 57.313 56.400 -0.135 0.000 0.861 214 E CB 0.256 29.880 29.700 -0.126 0.000 0.788 214 E HN 0.302 nan 8.360 nan 0.000 0.521 215 V N -4.280 115.610 119.914 -0.041 0.000 3.319 215 V HA 0.600 4.718 4.120 -0.002 0.000 0.317 215 V C 0.944 177.041 176.094 0.005 0.000 1.411 215 V CA 0.226 62.522 62.300 -0.008 0.000 1.112 215 V CB 0.525 32.349 31.823 0.001 0.000 1.031 215 V HN 0.113 nan 8.190 nan 0.000 0.448 216 G N 0.868 109.670 108.800 0.003 0.000 2.207 216 G HA2 -0.060 3.899 3.960 -0.002 0.000 0.193 216 G HA3 -0.060 3.899 3.960 -0.002 0.000 0.193 216 G C 0.083 175.016 174.900 0.054 0.000 1.050 216 G CA -0.315 44.803 45.100 0.029 0.000 0.780 216 G HN 0.982 nan 8.290 nan 0.000 0.504 217 L N -1.089 120.141 121.223 0.012 0.000 3.634 217 L HA -0.276 4.062 4.340 -0.002 0.000 0.423 217 L C 2.196 179.119 176.870 0.089 0.000 1.253 217 L CA 0.992 55.838 54.840 0.009 0.000 0.885 217 L CB -1.646 40.405 42.059 -0.013 0.000 1.789 217 L HN 0.450 nan 8.230 nan 0.000 0.904 218 R N 0.820 121.373 120.500 0.088 0.000 2.073 218 R HA -0.037 4.302 4.340 -0.002 0.000 0.229 218 R C 2.205 178.580 176.300 0.125 0.000 1.120 218 R CA 1.475 57.652 56.100 0.128 0.000 0.967 218 R CB -0.254 30.073 30.300 0.045 0.000 0.862 218 R HN 0.596 nan 8.270 nan 0.000 0.436 219 G N 1.220 110.071 108.800 0.086 0.000 2.422 219 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.218 219 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.218 219 G C 1.624 176.577 174.900 0.087 0.000 1.140 219 G CA 0.726 45.886 45.100 0.101 0.000 0.775 219 G HN 0.384 nan 8.290 nan 0.000 0.545 220 A N 0.425 123.268 122.820 0.039 0.000 1.986 220 A HA -0.147 4.171 4.320 -0.002 0.000 0.220 220 A C 2.104 179.574 177.584 -0.190 0.000 1.171 220 A CA 1.688 53.666 52.037 -0.098 0.000 0.640 220 A CB -0.716 18.196 19.000 -0.147 0.000 0.811 220 A HN 0.506 nan 8.150 nan 0.000 0.451 221 H N -0.375 118.633 119.070 -0.104 0.000 2.389 221 H HA -0.096 4.459 4.556 -0.002 0.000 0.299 221 H C 2.483 177.731 175.328 -0.133 0.000 1.081 221 H CA 2.088 58.065 56.048 -0.119 0.000 1.345 221 H CB -0.140 29.569 29.762 -0.087 0.000 1.393 221 H HN 0.746 nan 8.280 nan 0.000 0.520 222 T N -1.743 112.821 114.554 0.017 0.000 3.033 222 T HA -0.055 4.293 4.350 -0.002 0.000 0.248 222 T C 2.407 177.016 174.700 -0.151 0.000 1.040 222 T CA 0.784 62.852 62.100 -0.054 0.000 1.133 222 T CB -0.337 68.520 68.868 -0.019 0.000 0.895 222 T HN 0.321 nan 8.240 nan 0.000 0.465 223 S N 1.916 117.559 115.700 -0.095 0.000 2.356 223 S HA -0.149 4.320 4.470 -0.002 0.000 0.223 223 S C 2.164 176.600 174.600 -0.274 0.000 1.032 223 S CA 1.631 59.729 58.200 -0.169 0.000 1.005 223 S CB -1.617 61.582 63.200 -0.001 0.000 0.867 223 S HN 0.537 nan 8.310 nan 0.000 0.449 224 T N 2.333 116.735 114.554 -0.254 0.000 2.708 224 T HA -0.092 4.257 4.350 -0.002 0.000 0.266 224 T C 2.051 176.604 174.700 -0.245 0.000 1.037 224 T CA 2.002 63.933 62.100 -0.281 0.000 1.146 224 T CB -1.200 67.440 68.868 -0.380 0.000 0.865 224 T HN 0.585 nan 8.240 nan 0.000 0.435 225 T N 1.698 116.117 114.554 -0.224 0.000 2.720 225 T HA -0.103 4.246 4.350 -0.002 0.000 0.268 225 T C 1.949 176.495 174.700 -0.257 0.000 1.037 225 T CA 1.239 63.221 62.100 -0.196 0.000 1.144 225 T CB -0.179 68.603 68.868 -0.144 0.000 0.864 225 T HN 0.371 nan 8.240 nan 0.000 0.444 226 K N 0.105 120.264 120.400 -0.402 0.000 2.057 226 K HA -0.009 4.309 4.320 -0.002 0.000 0.206 226 K C 1.543 177.790 176.600 -0.588 0.000 1.050 226 K CA 1.265 57.208 56.287 -0.574 0.000 0.935 226 K CB -0.151 31.813 32.500 -0.894 0.000 0.715 226 K HN 0.417 nan 8.250 nan 0.000 0.439 227 F N 0.298 120.083 119.950 -0.275 0.000 2.749 227 F HA 0.076 4.601 4.527 -0.002 0.000 0.300 227 F C 0.164 175.691 175.800 -0.454 0.000 1.103 227 F CA -0.326 57.408 58.000 -0.444 0.000 1.342 227 F CB 0.307 38.906 39.000 -0.667 0.000 1.098 227 F HN 0.070 nan 8.300 nan 0.000 0.586 228 D N 1.351 121.647 120.400 -0.174 0.000 2.735 228 D HA -0.146 4.493 4.640 -0.002 0.000 0.235 228 D C -2.379 173.839 176.300 -0.136 0.000 1.175 228 D CA -0.057 53.860 54.000 -0.138 0.000 0.683 228 D CB -0.301 40.439 40.800 -0.100 0.000 1.008 228 D HN 0.108 nan 8.370 nan 0.000 0.416 229 P HA 0.098 nan 4.420 nan 0.000 0.274 229 P C 0.461 177.745 177.300 -0.027 0.000 1.231 229 P CA -0.104 62.946 63.100 -0.084 0.000 0.790 229 P CB 0.810 32.487 31.700 -0.039 0.000 0.951 230 E N -0.164 120.033 120.200 -0.005 0.000 2.299 230 E HA 0.099 4.447 4.350 -0.002 0.000 0.193 230 E C 0.067 176.683 176.600 0.028 0.000 0.998 230 E CA 0.597 57.002 56.400 0.008 0.000 0.851 230 E CB 0.341 30.041 29.700 -0.002 0.000 0.795 230 E HN 0.185 nan 8.360 nan 0.000 0.492 231 V N 0.681 120.618 119.914 0.039 0.000 2.932 231 V HA 0.329 4.448 4.120 -0.002 0.000 0.307 231 V C -1.508 174.669 176.094 0.138 0.000 1.147 231 V CA -0.898 61.438 62.300 0.061 0.000 0.951 231 V CB 2.264 34.074 31.823 -0.022 0.000 1.031 231 V HN 0.070 nan 8.190 nan 0.000 0.426 232 F N 5.304 125.243 119.950 -0.018 0.000 2.529 232 F HA 0.787 5.313 4.527 -0.002 0.000 0.320 232 F C -1.560 174.223 175.800 -0.027 0.000 1.118 232 F CA -0.761 57.224 58.000 -0.025 0.000 0.915 232 F CB 1.560 40.544 39.000 -0.026 0.000 1.161 232 F HN 0.300 nan 8.300 nan 0.000 0.445 233 L N 6.201 126.942 121.223 -0.803 0.000 2.318 233 L HA 0.598 4.936 4.340 -0.002 0.000 0.277 233 L C -0.005 176.222 176.870 -1.072 0.000 1.008 233 L CA -0.819 53.586 54.840 -0.725 0.000 0.846 233 L CB 0.869 42.707 42.059 -0.368 0.000 1.220 233 L HN 0.734 nan 8.230 nan 0.000 0.423 234 A N 3.664 125.888 122.820 -0.993 0.000 2.371 234 A HA 0.720 5.039 4.320 -0.002 0.000 0.257 234 A C -0.413 177.017 177.584 -0.258 0.000 1.089 234 A CA -0.333 51.382 52.037 -0.536 0.000 0.794 234 A CB 0.659 19.568 19.000 -0.152 0.000 1.029 234 A HN 0.407 nan 8.150 nan 0.000 0.488 235 V N 2.929 122.758 119.914 -0.143 0.000 2.409 235 V HA 0.567 4.686 4.120 -0.002 0.000 0.290 235 V C -0.908 175.183 176.094 -0.005 0.000 1.017 235 V CA -0.407 61.830 62.300 -0.104 0.000 0.841 235 V CB 1.278 32.955 31.823 -0.244 0.000 1.003 235 V HN 1.001 nan 8.190 nan 0.000 0.426 236 D N 2.413 122.912 120.400 0.164 0.000 2.663 236 D HA 0.471 5.110 4.640 -0.002 0.000 0.233 236 D C -1.038 175.259 176.300 -0.004 0.000 1.240 236 D CA -0.233 53.843 54.000 0.128 0.000 0.774 236 D CB 2.251 43.110 40.800 0.099 0.000 1.443 236 D HN 0.771 nan 8.370 nan 0.000 0.441 237 C N 1.025 120.222 119.300 -0.172 0.000 2.397 237 C HA 0.986 5.445 4.460 -0.002 0.000 0.343 237 C C -0.154 174.706 174.990 -0.216 0.000 1.188 237 C CA -0.174 58.611 59.018 -0.388 0.000 1.992 237 C CB 0.815 28.162 27.740 -0.655 0.000 2.358 237 C HN 0.422 nan 8.230 nan 0.000 0.518 238 S N 2.101 117.649 115.700 -0.253 0.000 2.671 238 S HA 0.724 5.193 4.470 -0.002 0.000 0.299 238 S C -2.956 171.587 174.600 -0.094 0.000 1.116 238 S CA -0.667 57.433 58.200 -0.166 0.000 0.912 238 S CB 1.764 64.814 63.200 -0.249 0.000 1.130 238 S HN 0.747 nan 8.310 nan 0.000 0.501 239 P HA 0.220 nan 4.420 nan 0.000 0.267 239 P C -1.325 176.060 177.300 0.142 0.000 1.205 239 P CA -0.008 63.138 63.100 0.077 0.000 0.765 239 P CB 0.152 31.914 31.700 0.104 0.000 0.828 240 A N 3.476 126.336 122.820 0.068 0.000 2.362 240 A HA 0.486 4.805 4.320 -0.002 0.000 0.276 240 A C 1.523 179.174 177.584 0.112 0.000 1.153 240 A CA 0.161 52.246 52.037 0.079 0.000 0.813 240 A CB -0.086 18.899 19.000 -0.025 0.000 1.081 240 A HN 0.646 nan 8.150 nan 0.000 0.507 241 G N 1.648 110.544 108.800 0.160 0.000 2.887 241 G HA2 0.035 3.993 3.960 -0.002 0.000 0.211 241 G HA3 0.035 3.993 3.960 -0.002 0.000 0.211 241 G C 0.822 175.794 174.900 0.120 0.000 1.152 241 G CA 0.901 46.112 45.100 0.185 0.000 0.769 241 G HN 0.809 nan 8.290 nan 0.000 0.541 242 D N 1.360 121.794 120.400 0.056 0.000 2.192 242 D HA -0.213 4.426 4.640 -0.002 0.000 0.189 242 D C 2.132 178.425 176.300 -0.012 0.000 1.007 242 D CA 1.416 55.429 54.000 0.022 0.000 0.859 242 D CB -0.996 39.803 40.800 -0.001 0.000 0.936 242 D HN 0.142 nan 8.370 nan 0.000 0.447 243 V N -0.963 118.888 119.914 -0.106 0.000 2.809 243 V HA -0.141 3.978 4.120 -0.002 0.000 0.256 243 V C 1.112 177.082 176.094 -0.206 0.000 1.080 243 V CA 1.096 63.279 62.300 -0.196 0.000 1.102 243 V CB -0.570 31.071 31.823 -0.304 0.000 0.705 243 V HN 0.282 nan 8.190 nan 0.000 0.475 244 Y N -0.635 119.718 120.300 0.088 0.000 2.607 244 Y HA 0.421 4.969 4.550 -0.003 0.000 0.266 244 Y C 1.744 177.679 175.900 0.058 0.000 1.178 244 Y CA 0.228 58.377 58.100 0.082 0.000 1.226 244 Y CB 0.502 39.018 38.460 0.094 0.000 1.144 244 Y HN 0.274 nan 8.280 nan 0.000 0.528 245 G N 0.460 109.351 108.800 0.152 0.000 2.166 245 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.260 245 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.260 245 G C 0.730 175.691 174.900 0.101 0.000 0.986 245 G CA 0.141 45.305 45.100 0.106 0.000 0.683 245 G HN 0.664 nan 8.290 nan 0.000 0.527 246 G N -0.860 108.017 108.800 0.129 0.000 2.531 246 G HA2 0.658 4.616 3.960 -0.002 0.000 0.281 246 G HA3 0.658 4.616 3.960 -0.002 0.000 0.281 246 G C 0.182 175.132 174.900 0.085 0.000 1.382 246 G CA 0.163 45.323 45.100 0.100 0.000 1.045 246 G HN 1.042 nan 8.290 nan 0.000 0.533 247 Q N -1.919 117.917 119.800 0.060 0.000 2.226 247 Q HA 0.579 4.917 4.340 -0.002 0.000 0.256 247 Q C -0.167 175.922 176.000 0.148 0.000 0.962 247 Q CA -0.488 55.358 55.803 0.071 0.000 0.887 247 Q CB 1.770 30.524 28.738 0.027 0.000 1.282 247 Q HN 1.710 nan 8.270 nan 0.000 0.449 248 G N 1.444 110.389 108.800 0.241 0.000 3.035 248 G HA2 -0.143 3.816 3.960 -0.002 0.000 0.674 248 G HA3 -0.143 3.816 3.960 -0.002 0.000 0.674 248 G C -1.257 173.739 174.900 0.160 0.000 1.159 248 G CA -0.374 44.934 45.100 0.347 0.000 1.098 248 G HN 0.635 nan 8.290 nan 0.000 0.473 249 K N 2.830 123.297 120.400 0.111 0.000 2.394 249 K HA 0.582 4.901 4.320 -0.002 0.000 0.260 249 K C 0.651 177.266 176.600 0.025 0.000 0.967 249 K CA -1.241 55.077 56.287 0.052 0.000 0.855 249 K CB 0.620 33.150 32.500 0.049 0.000 1.101 249 K HN 0.284 nan 8.250 nan 0.000 0.433 250 I N 3.931 124.502 120.570 0.001 0.000 2.919 250 I HA -0.070 4.099 4.170 -0.002 0.000 0.299 250 I C 1.383 177.500 176.117 -0.001 0.000 1.221 250 I CA 1.664 62.961 61.300 -0.004 0.000 1.424 250 I CB 0.128 38.109 38.000 -0.032 0.000 1.358 250 I HN 1.002 nan 8.210 nan 0.000 0.551 251 G N 4.573 113.380 108.800 0.012 0.000 2.157 251 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.248 251 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.248 251 G C 0.666 175.567 174.900 0.003 0.000 0.979 251 G CA 0.226 45.331 45.100 0.008 0.000 0.650 251 G HN 0.543 nan 8.290 nan 0.000 0.529 252 D N 0.553 120.956 120.400 0.006 0.000 2.363 252 D HA 0.485 5.124 4.640 -0.002 0.000 0.214 252 D C 1.416 177.709 176.300 -0.012 0.000 1.093 252 D CA 1.821 55.818 54.000 -0.005 0.000 0.837 252 D CB 0.336 41.142 40.800 0.009 0.000 0.948 252 D HN 1.507 nan 8.370 nan 0.000 0.507 253 G N -0.358 108.443 108.800 0.002 0.000 2.566 253 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.599 253 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.599 253 G C 0.029 174.933 174.900 0.006 0.000 1.292 253 G CA -0.468 44.632 45.100 0.000 0.000 0.922 253 G HN 0.107 nan 8.290 nan 0.000 0.514 254 T N -0.292 114.265 114.554 0.005 0.000 2.855 254 T HA 0.476 4.825 4.350 -0.002 0.000 0.314 254 T C 0.883 175.591 174.700 0.014 0.000 1.077 254 T CA 0.208 62.314 62.100 0.010 0.000 1.095 254 T CB -0.159 68.743 68.868 0.056 0.000 0.987 254 T HN 0.810 nan 8.240 nan 0.000 0.546 255 L N 4.426 125.647 121.223 -0.003 0.000 2.289 255 L HA 0.443 4.782 4.340 -0.002 0.000 0.285 255 L C 0.045 176.957 176.870 0.070 0.000 1.049 255 L CA -1.111 53.740 54.840 0.018 0.000 0.804 255 L CB 1.115 43.090 42.059 -0.140 0.000 1.195 255 L HN 0.492 nan 8.230 nan 0.000 0.428 256 I N 3.824 124.448 120.570 0.090 0.000 2.269 256 I HA 0.169 4.337 4.170 -0.002 0.000 0.293 256 I C 0.554 176.832 176.117 0.268 0.000 1.106 256 I CA 0.059 61.410 61.300 0.084 0.000 1.248 256 I CB 0.472 38.368 38.000 -0.173 0.000 1.444 256 I HN 0.677 nan 8.210 nan 0.000 0.497 257 R N 6.405 127.027 120.500 0.204 0.000 2.608 257 R HA 0.138 4.476 4.340 -0.002 0.000 0.277 257 R C 0.819 177.221 176.300 0.170 0.000 1.341 257 R CA -0.265 55.932 56.100 0.163 0.000 1.199 257 R CB 0.002 30.371 30.300 0.115 0.000 1.156 257 R HN 0.520 nan 8.270 nan 0.000 0.558 258 F N 2.347 122.450 119.950 0.255 0.000 2.367 258 F HA 0.129 4.655 4.527 -0.002 0.000 0.298 258 F C -0.120 175.823 175.800 0.238 0.000 1.094 258 F CA -0.276 57.863 58.000 0.232 0.000 1.409 258 F CB -0.186 38.966 39.000 0.254 0.000 1.064 258 F HN 0.278 nan 8.300 nan 0.000 0.528 259 Y N 1.493 121.545 120.300 -0.413 0.000 2.534 259 Y HA 0.498 5.047 4.550 -0.001 0.000 0.345 259 Y C -1.728 174.057 175.900 -0.192 0.000 1.031 259 Y CA -1.790 56.179 58.100 -0.220 0.000 1.022 259 Y CB 1.571 39.943 38.460 -0.146 0.000 1.292 259 Y HN 0.236 nan 8.280 nan 0.000 0.459 260 D N 3.335 123.144 120.400 -0.986 0.000 2.639 260 D HA 0.377 5.015 4.640 -0.002 0.000 0.271 260 D C -2.838 172.809 176.300 -1.088 0.000 1.254 260 D CA -1.939 51.546 54.000 -0.859 0.000 0.810 260 D CB 1.794 42.428 40.800 -0.277 0.000 1.351 260 D HN 0.198 nan 8.370 nan 0.000 0.427 261 P HA 0.118 nan 4.420 nan 0.000 0.231 261 P C 0.984 178.200 177.300 -0.139 0.000 1.158 261 P CA 1.222 64.186 63.100 -0.227 0.000 0.763 261 P CB 0.188 31.866 31.700 -0.035 0.000 0.805 262 G N -3.008 105.708 108.800 -0.139 0.000 3.079 262 G HA2 0.024 3.983 3.960 -0.002 0.000 0.233 262 G HA3 0.024 3.983 3.960 -0.002 0.000 0.233 262 G C -0.056 174.883 174.900 0.066 0.000 1.062 262 G CA 0.240 45.337 45.100 -0.006 0.000 0.809 262 G HN 0.290 nan 8.290 nan 0.000 0.535 263 H N -0.335 118.617 119.070 -0.197 0.000 3.029 263 H HA 0.438 4.993 4.556 -0.002 0.000 0.358 263 H C -1.731 173.457 175.328 -0.233 0.000 1.129 263 H CA -0.510 55.382 56.048 -0.261 0.000 1.230 263 H CB 1.922 31.515 29.762 -0.281 0.000 1.827 263 H HN -0.104 nan 8.280 nan 0.000 0.530 264 L N 5.082 125.848 121.223 -0.761 0.000 2.307 264 L HA 0.234 4.572 4.340 -0.002 0.000 0.284 264 L C -0.101 176.387 176.870 -0.638 0.000 1.023 264 L CA -1.105 53.465 54.840 -0.451 0.000 0.810 264 L CB 1.704 43.675 42.059 -0.147 0.000 1.231 264 L HN 0.379 nan 8.230 nan 0.000 0.423 265 L N 4.652 125.762 121.223 -0.188 0.000 2.410 265 L HA 0.301 4.639 4.340 -0.002 0.000 0.273 265 L C -0.509 176.389 176.870 0.047 0.000 1.144 265 L CA 0.472 55.319 54.840 0.012 0.000 0.863 265 L CB 0.382 42.555 42.059 0.191 0.000 1.140 265 L HN 0.394 nan 8.230 nan 0.000 0.463 266 L N 7.713 128.976 121.223 0.067 0.000 2.334 266 L HA 0.366 4.705 4.340 -0.002 0.000 0.277 266 L C -1.270 175.676 176.870 0.125 0.000 1.075 266 L CA -1.680 53.218 54.840 0.098 0.000 0.804 266 L CB 0.745 42.881 42.059 0.129 0.000 1.174 266 L HN 0.505 nan 8.230 nan 0.000 0.438 267 P HA -0.199 nan 4.420 nan 0.000 0.216 267 P C 1.454 178.824 177.300 0.117 0.000 1.157 267 P CA 1.593 64.764 63.100 0.117 0.000 0.880 267 P CB 0.146 31.914 31.700 0.113 0.000 0.791 268 G N -0.916 107.953 108.800 0.114 0.000 2.440 268 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.218 268 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.218 268 G C 1.525 176.487 174.900 0.103 0.000 1.154 268 G CA 1.329 46.478 45.100 0.081 0.000 0.767 268 G HN 0.221 nan 8.290 nan 0.000 0.552 269 M N 0.358 120.031 119.600 0.122 0.000 2.236 269 M HA 0.224 4.702 4.480 -0.002 0.000 0.266 269 M C 2.263 178.680 176.300 0.195 0.000 1.070 269 M CA 1.488 56.884 55.300 0.160 0.000 1.137 269 M CB -0.219 32.470 32.600 0.149 0.000 1.378 269 M HN 0.198 nan 8.290 nan 0.000 0.426 270 K N -0.205 120.291 120.400 0.160 0.000 2.057 270 K HA -0.204 4.115 4.320 -0.002 0.000 0.207 270 K C 1.361 178.034 176.600 0.122 0.000 1.049 270 K CA 1.923 58.297 56.287 0.144 0.000 0.931 270 K CB -0.246 32.342 32.500 0.146 0.000 0.714 270 K HN 0.319 nan 8.250 nan 0.000 0.440 271 D N 0.224 120.702 120.400 0.129 0.000 2.104 271 D HA -0.185 4.454 4.640 -0.002 0.000 0.194 271 D C 1.661 178.043 176.300 0.137 0.000 0.994 271 D CA 0.981 55.049 54.000 0.113 0.000 0.830 271 D CB -0.367 40.498 40.800 0.108 0.000 0.959 271 D HN 0.179 nan 8.370 nan 0.000 0.452 272 F N 1.406 121.367 119.950 0.018 0.000 2.095 272 F HA -0.150 4.376 4.527 -0.002 0.000 0.298 272 F C 2.211 178.027 175.800 0.027 0.000 1.104 272 F CA 1.129 59.135 58.000 0.009 0.000 1.232 272 F CB -0.516 38.480 39.000 -0.006 0.000 0.987 272 F HN -0.102 nan 8.300 nan 0.000 0.475 273 L N -0.330 120.901 121.223 0.015 0.000 2.012 273 L HA -0.279 4.059 4.340 -0.002 0.000 0.210 273 L C 2.514 179.350 176.870 -0.056 0.000 1.073 273 L CA 1.553 56.396 54.840 0.005 0.000 0.748 273 L CB -0.875 41.249 42.059 0.109 0.000 0.891 273 L HN 0.219 nan 8.230 nan 0.000 0.431 274 L N -1.322 119.833 121.223 -0.113 0.000 2.109 274 L HA -0.128 4.211 4.340 -0.002 0.000 0.207 274 L C 2.573 179.376 176.870 -0.113 0.000 1.086 274 L CA 1.081 55.805 54.840 -0.193 0.000 0.760 274 L CB -0.739 41.253 42.059 -0.112 0.000 0.910 274 L HN 0.235 nan 8.230 nan 0.000 0.437 275 T N -1.139 113.371 114.554 -0.074 0.000 2.777 275 T HA -0.151 4.198 4.350 -0.002 0.000 0.266 275 T C 1.921 176.567 174.700 -0.089 0.000 1.040 275 T CA 1.874 63.941 62.100 -0.054 0.000 1.141 275 T CB -0.208 68.648 68.868 -0.020 0.000 0.868 275 T HN 0.319 nan 8.240 nan 0.000 0.444 276 T N 2.013 116.463 114.554 -0.173 0.000 2.777 276 T HA 0.018 4.366 4.350 -0.002 0.000 0.266 276 T C 2.410 177.108 174.700 -0.003 0.000 1.040 276 T CA 1.070 63.082 62.100 -0.147 0.000 1.141 276 T CB -0.499 68.161 68.868 -0.347 0.000 0.868 276 T HN 0.413 nan 8.240 nan 0.000 0.444 277 A N 1.315 124.112 122.820 -0.039 0.000 1.902 277 A HA -0.117 4.202 4.320 -0.002 0.000 0.217 277 A C 2.246 179.798 177.584 -0.052 0.000 1.181 277 A CA 1.756 53.669 52.037 -0.206 0.000 0.623 277 A CB -0.513 18.153 19.000 -0.557 0.000 0.818 277 A HN 0.389 nan 8.150 nan 0.000 0.443 278 E N 0.050 120.240 120.200 -0.016 0.000 2.015 278 E HA -0.126 4.223 4.350 -0.002 0.000 0.191 278 E C 1.938 178.541 176.600 0.005 0.000 0.991 278 E CA 1.536 57.950 56.400 0.024 0.000 0.802 278 E CB -0.325 29.393 29.700 0.030 0.000 0.759 278 E HN 0.679 nan 8.360 nan 0.000 0.447 279 E N -0.398 119.799 120.200 -0.006 0.000 2.086 279 E HA -0.237 4.111 4.350 -0.002 0.000 0.200 279 E C 1.541 178.142 176.600 0.001 0.000 1.012 279 E CA 1.368 57.766 56.400 -0.004 0.000 0.812 279 E CB -0.211 29.482 29.700 -0.012 0.000 0.743 279 E HN 0.295 nan 8.360 nan 0.000 0.453 280 A N -0.031 122.792 122.820 0.005 0.000 2.275 280 A HA 0.320 4.639 4.320 -0.002 0.000 0.212 280 A C 1.329 178.918 177.584 0.007 0.000 1.201 280 A CA 0.568 52.613 52.037 0.014 0.000 0.843 280 A CB -0.150 18.875 19.000 0.040 0.000 0.873 280 A HN 0.297 nan 8.150 nan 0.000 0.492 281 G N 0.293 109.092 108.800 -0.001 0.000 2.350 281 G HA2 -0.193 3.765 3.960 -0.002 0.000 0.298 281 G HA3 -0.193 3.765 3.960 -0.002 0.000 0.298 281 G C -0.132 174.755 174.900 -0.021 0.000 1.037 281 G CA 0.275 45.370 45.100 -0.009 0.000 1.074 281 G HN 0.308 nan 8.290 nan 0.000 0.511 282 I N -0.137 120.411 120.570 -0.038 0.000 2.396 282 I HA 0.294 4.463 4.170 -0.002 0.000 0.292 282 I C 0.793 176.875 176.117 -0.059 0.000 0.999 282 I CA -0.883 60.368 61.300 -0.081 0.000 1.310 282 I CB 1.554 39.396 38.000 -0.263 0.000 1.404 282 I HN 0.261 nan 8.210 nan 0.000 0.496 283 K N 7.489 127.842 120.400 -0.077 0.000 2.312 283 K HA 0.280 4.598 4.320 -0.002 0.000 0.287 283 K C -1.329 175.222 176.600 -0.083 0.000 1.062 283 K CA -0.185 56.033 56.287 -0.116 0.000 0.934 283 K CB 0.459 32.910 32.500 -0.082 0.000 1.027 283 K HN 0.523 nan 8.250 nan 0.000 0.478 284 Y N 0.692 120.883 120.300 -0.182 0.000 2.553 284 Y HA 0.359 4.908 4.550 -0.002 0.000 0.347 284 Y C -1.569 174.255 175.900 -0.125 0.000 1.019 284 Y CA -1.197 56.782 58.100 -0.203 0.000 1.032 284 Y CB 1.149 39.403 38.460 -0.344 0.000 1.284 284 Y HN 0.549 nan 8.280 nan 0.000 0.466 285 Q N 1.236 121.111 119.800 0.126 0.000 2.375 285 Q HA 0.473 4.812 4.340 -0.002 0.000 0.271 285 Q C -1.814 174.333 176.000 0.244 0.000 1.074 285 Q CA -1.083 54.812 55.803 0.153 0.000 0.808 285 Q CB 2.366 31.190 28.738 0.143 0.000 1.327 285 Q HN 0.784 nan 8.270 nan 0.000 0.441 286 Y N 1.312 121.803 120.300 0.319 0.000 2.597 286 Y HA 0.127 4.676 4.550 -0.001 0.000 0.336 286 Y C -0.732 175.442 175.900 0.456 0.000 1.216 286 Y CA 0.618 58.958 58.100 0.400 0.000 1.463 286 Y CB 0.494 39.140 38.460 0.311 0.000 1.303 286 Y HN 0.629 nan 8.280 nan 0.000 0.576 287 Y N 2.819 123.413 120.300 0.491 0.000 2.362 287 Y HA 0.349 4.897 4.550 -0.002 0.000 0.326 287 Y C -1.256 174.563 175.900 -0.134 0.000 1.083 287 Y CA -1.569 56.649 58.100 0.197 0.000 1.073 287 Y CB 1.046 39.560 38.460 0.091 0.000 1.211 287 Y HN 0.740 nan 8.280 nan 0.000 0.433 288 C N 6.510 125.477 119.300 -0.554 0.000 2.200 288 C HA 0.720 5.179 4.460 -0.002 0.000 0.328 288 C C 0.973 175.655 174.990 -0.512 0.000 1.148 288 C CA -0.087 58.562 59.018 -0.616 0.000 1.624 288 C CB -1.714 25.901 27.740 -0.207 0.000 2.167 288 C HN 1.084 nan 8.230 nan 0.000 0.484 289 G N 4.713 113.350 108.800 -0.271 0.000 2.365 289 G HA2 0.239 4.197 3.960 -0.002 0.000 0.249 289 G HA3 0.239 4.197 3.960 -0.002 0.000 0.249 289 G C 0.470 175.349 174.900 -0.035 0.000 1.288 289 G CA -0.173 44.897 45.100 -0.049 0.000 0.887 289 G HN 0.864 nan 8.290 nan 0.000 0.524 290 K N 1.014 121.410 120.400 -0.007 0.000 2.393 290 K HA 0.233 4.551 4.320 -0.002 0.000 0.193 290 K C 1.344 177.950 176.600 0.010 0.000 1.026 290 K CA 0.549 56.845 56.287 0.016 0.000 1.064 290 K CB 0.722 33.230 32.500 0.012 0.000 0.833 290 K HN 0.575 nan 8.250 nan 0.000 0.521 291 G N -1.179 107.626 108.800 0.008 0.000 2.788 291 G HA2 0.577 4.536 3.960 -0.002 0.000 0.293 291 G HA3 0.577 4.536 3.960 -0.002 0.000 0.293 291 G C -0.637 174.253 174.900 -0.016 0.000 1.305 291 G CA -0.815 44.282 45.100 -0.005 0.000 1.005 291 G HN 0.126 nan 8.290 nan 0.000 0.496 292 G N -1.304 107.489 108.800 -0.011 0.000 2.462 292 G HA2 0.629 4.587 3.960 -0.002 0.000 0.319 292 G HA3 0.629 4.587 3.960 -0.002 0.000 0.319 292 G C 0.029 174.929 174.900 -0.001 0.000 1.171 292 G CA 0.411 45.504 45.100 -0.011 0.000 0.920 292 G HN 1.100 nan 8.290 nan 0.000 0.499 293 T N -2.563 111.990 114.554 -0.001 0.000 2.864 293 T HA 0.348 4.697 4.350 -0.002 0.000 0.289 293 T C 0.354 175.071 174.700 0.029 0.000 1.082 293 T CA -0.502 61.609 62.100 0.019 0.000 1.009 293 T CB 1.843 70.722 68.868 0.019 0.000 1.234 293 T HN 0.194 nan 8.240 nan 0.000 0.526 294 D N 0.382 120.833 120.400 0.084 0.000 2.228 294 D HA -0.086 4.553 4.640 -0.002 0.000 0.203 294 D C 2.224 178.596 176.300 0.119 0.000 0.988 294 D CA 1.667 55.734 54.000 0.112 0.000 0.864 294 D CB -0.570 40.383 40.800 0.254 0.000 0.928 294 D HN 0.732 nan 8.370 nan 0.000 0.469 295 A N 0.526 123.450 122.820 0.173 0.000 1.940 295 A HA -0.083 4.235 4.320 -0.002 0.000 0.219 295 A C 2.415 180.010 177.584 0.018 0.000 1.176 295 A CA 2.031 54.109 52.037 0.068 0.000 0.631 295 A CB -1.036 17.758 19.000 -0.344 0.000 0.814 295 A HN 0.315 nan 8.150 nan 0.000 0.446 296 G N -1.045 107.770 108.800 0.024 0.000 2.462 296 G HA2 0.024 3.983 3.960 -0.002 0.000 0.220 296 G HA3 0.024 3.983 3.960 -0.002 0.000 0.220 296 G C 1.475 176.477 174.900 0.169 0.000 1.121 296 G CA 1.479 46.684 45.100 0.175 0.000 0.758 296 G HN 0.841 nan 8.290 nan 0.000 0.559 297 A N 0.310 123.092 122.820 -0.064 0.000 1.963 297 A HA 0.658 4.976 4.320 -0.002 0.000 0.207 297 A C 2.656 179.999 177.584 -0.401 0.000 1.243 297 A CA 1.338 53.156 52.037 -0.365 0.000 0.728 297 A CB -0.499 18.053 19.000 -0.747 0.000 0.895 297 A HN 0.594 nan 8.150 nan 0.000 0.467 298 A N 0.711 123.323 122.820 -0.347 0.000 1.908 298 A HA -0.233 4.086 4.320 -0.002 0.000 0.218 298 A C 2.044 179.480 177.584 -0.245 0.000 1.181 298 A CA 1.842 53.603 52.037 -0.461 0.000 0.627 298 A CB -1.092 17.296 19.000 -1.020 0.000 0.818 298 A HN 0.847 nan 8.150 nan 0.000 0.445 299 H N -0.359 118.623 119.070 -0.146 0.000 2.489 299 H HA 0.042 4.597 4.556 -0.002 0.000 0.293 299 H C 1.391 176.706 175.328 -0.021 0.000 1.066 299 H CA 1.399 57.443 56.048 -0.007 0.000 1.305 299 H CB -0.550 29.305 29.762 0.155 0.000 1.386 299 H HN 0.454 nan 8.280 nan 0.000 0.551 300 L N 0.493 121.397 121.223 -0.532 0.000 2.591 300 L HA 0.108 4.446 4.340 -0.002 0.000 0.228 300 L C 0.565 177.310 176.870 -0.210 0.000 1.133 300 L CA 0.067 54.658 54.840 -0.415 0.000 0.880 300 L CB 0.010 41.825 42.059 -0.407 0.000 1.033 300 L HN 0.009 nan 8.230 nan 0.000 0.450 301 K N 0.763 121.052 120.400 -0.185 0.000 2.090 301 K HA 0.305 4.623 4.320 -0.002 0.000 0.249 301 K C 0.310 176.847 176.600 -0.103 0.000 0.995 301 K CA -0.455 55.751 56.287 -0.135 0.000 0.914 301 K CB 1.020 33.422 32.500 -0.162 0.000 1.057 301 K HN 0.079 nan 8.250 nan 0.000 0.462 302 N N -0.138 118.510 118.700 -0.088 0.000 1.156 302 N HA -0.319 4.420 4.740 -0.002 0.000 0.125 302 N C 0.973 176.450 175.510 -0.055 0.000 0.726 302 N CA 1.581 54.589 53.050 -0.070 0.000 0.887 302 N CB -1.216 37.226 38.487 -0.074 0.000 1.163 302 N HN 0.785 nan 8.380 nan 0.000 0.564 303 G N -0.078 108.697 108.800 -0.041 0.000 3.233 303 G HA2 0.497 4.455 3.960 -0.002 0.000 0.227 303 G HA3 0.497 4.455 3.960 -0.002 0.000 0.227 303 G C 0.382 175.271 174.900 -0.018 0.000 1.175 303 G CA 0.683 45.766 45.100 -0.028 0.000 0.781 303 G HN 1.148 nan 8.290 nan 0.000 0.542 304 G N -1.335 107.450 108.800 -0.025 0.000 3.067 304 G HA2 0.163 4.121 3.960 -0.002 0.000 0.686 304 G HA3 0.163 4.121 3.960 -0.002 0.000 0.686 304 G C -0.971 173.953 174.900 0.041 0.000 1.119 304 G CA -0.471 44.630 45.100 0.001 0.000 0.790 304 G HN 0.861 nan 8.290 nan 0.000 0.605 305 V N 4.364 124.323 119.914 0.075 0.000 2.439 305 V HA 0.414 4.533 4.120 -0.002 0.000 0.277 305 V C -2.013 174.198 176.094 0.196 0.000 1.008 305 V CA -1.377 60.986 62.300 0.105 0.000 0.846 305 V CB 1.991 33.846 31.823 0.053 0.000 1.031 305 V HN 0.663 nan 8.190 nan 0.000 0.441 306 P HA 0.228 nan 4.420 nan 0.000 0.264 306 P C -0.208 177.224 177.300 0.219 0.000 1.183 306 P CA 0.742 63.972 63.100 0.217 0.000 0.763 306 P CB 0.573 32.372 31.700 0.164 0.000 0.807 307 S N 0.622 116.481 115.700 0.264 0.000 2.618 307 S HA 0.791 5.260 4.470 -0.002 0.000 0.277 307 S C -0.361 174.307 174.600 0.113 0.000 1.138 307 S CA -0.535 57.776 58.200 0.184 0.000 0.844 307 S CB 1.998 65.328 63.200 0.215 0.000 1.127 307 S HN 0.573 nan 8.310 nan 0.000 0.474 308 T N -1.081 113.451 114.554 -0.037 0.000 2.598 308 T HA 0.727 5.076 4.350 -0.002 0.000 0.289 308 T C -1.339 173.258 174.700 -0.170 0.000 1.056 308 T CA -0.781 61.285 62.100 -0.056 0.000 1.088 308 T CB 1.205 70.093 68.868 0.034 0.000 1.519 308 T HN 0.480 nan 8.240 nan 0.000 0.488 309 T N 1.885 116.379 114.554 -0.101 0.000 2.965 309 T HA 0.472 4.821 4.350 -0.002 0.000 0.306 309 T C -0.662 174.005 174.700 -0.055 0.000 0.991 309 T CA -0.631 61.405 62.100 -0.106 0.000 1.001 309 T CB 0.617 69.446 68.868 -0.065 0.000 0.984 309 T HN 0.521 nan 8.240 nan 0.000 0.446 310 I N 3.667 124.188 120.570 -0.082 0.000 2.421 310 I HA 0.477 4.646 4.170 -0.002 0.000 0.291 310 I C 0.994 177.155 176.117 0.073 0.000 1.089 310 I CA 0.021 61.312 61.300 -0.016 0.000 1.354 310 I CB -0.136 37.794 38.000 -0.117 0.000 1.413 310 I HN 0.783 nan 8.210 nan 0.000 0.513 311 G N 5.146 113.984 108.800 0.065 0.000 2.658 311 G HA2 0.706 4.664 3.960 -0.002 0.000 0.292 311 G HA3 0.706 4.664 3.960 -0.002 0.000 0.292 311 G C -1.462 173.333 174.900 -0.174 0.000 1.320 311 G CA -0.418 44.655 45.100 -0.045 0.000 0.933 311 G HN 0.293 nan 8.290 nan 0.000 0.476 312 V N -0.625 119.008 119.914 -0.469 0.000 2.962 312 V HA 0.570 4.689 4.120 -0.002 0.000 0.313 312 V C 0.041 175.906 176.094 -0.382 0.000 1.099 312 V CA -0.742 61.309 62.300 -0.415 0.000 0.971 312 V CB 1.924 33.404 31.823 -0.571 0.000 1.028 312 V HN 1.247 nan 8.190 nan 0.000 0.430 313 C N 2.300 121.457 119.300 -0.238 0.000 2.391 313 C HA 1.019 5.477 4.460 -0.002 0.000 0.339 313 C C 0.071 175.031 174.990 -0.049 0.000 1.205 313 C CA -0.532 58.370 59.018 -0.195 0.000 1.937 313 C CB 0.310 27.940 27.740 -0.184 0.000 2.341 313 C HN 1.286 nan 8.230 nan 0.000 0.516 314 A N 3.094 125.902 122.820 -0.020 0.000 2.475 314 A HA 0.823 5.141 4.320 -0.002 0.000 0.301 314 A C -0.559 176.998 177.584 -0.046 0.000 1.059 314 A CA -0.818 51.251 52.037 0.052 0.000 0.710 314 A CB 1.028 20.134 19.000 0.176 0.000 1.288 314 A HN 0.934 nan 8.150 nan 0.000 0.408 315 R N 0.812 121.204 120.500 -0.180 0.000 2.390 315 R HA 0.407 4.745 4.340 -0.002 0.000 0.291 315 R C -1.069 174.960 176.300 -0.450 0.000 1.070 315 R CA -0.241 55.508 56.100 -0.585 0.000 1.014 315 R CB 0.054 29.665 30.300 -1.149 0.000 1.007 315 R HN 0.765 nan 8.270 nan 0.000 0.466 316 Y N -0.937 119.458 120.300 0.159 0.000 3.125 316 Y HA -0.221 4.327 4.550 -0.003 0.000 0.200 316 Y C 0.083 176.066 175.900 0.139 0.000 1.373 316 Y CA -0.588 57.613 58.100 0.169 0.000 1.180 316 Y CB -2.544 36.020 38.460 0.173 0.000 1.381 316 Y HN 0.523 nan 8.280 nan 0.000 0.501 317 I N 1.320 121.992 120.570 0.169 0.000 2.993 317 I HA 0.003 4.171 4.170 -0.002 0.000 0.286 317 I C 1.599 177.798 176.117 0.137 0.000 1.215 317 I CA 0.526 61.896 61.300 0.117 0.000 1.393 317 I CB 0.003 38.002 38.000 -0.002 0.000 1.371 317 I HN 0.573 nan 8.210 nan 0.000 0.602 318 H N 1.914 120.914 119.070 -0.116 0.000 2.819 318 H HA -0.144 4.411 4.556 -0.002 0.000 0.315 318 H C -0.068 174.998 175.328 -0.438 0.000 1.242 318 H CA 0.314 56.133 56.048 -0.382 0.000 1.157 318 H CB -1.214 28.312 29.762 -0.393 0.000 1.451 318 H HN 0.669 nan 8.280 nan 0.000 0.430 319 S N -1.628 114.030 115.700 -0.069 0.000 2.790 319 S HA 0.306 4.774 4.470 -0.002 0.000 0.292 319 S C 0.587 175.306 174.600 0.199 0.000 1.197 319 S CA -0.934 57.365 58.200 0.165 0.000 0.851 319 S CB 1.529 64.913 63.200 0.307 0.000 1.217 319 S HN 0.360 nan 8.310 nan 0.000 0.526 320 H N 0.395 119.610 119.070 0.241 0.000 2.544 320 H HA 0.236 4.791 4.556 -0.003 0.000 0.269 320 H C -0.133 175.288 175.328 0.155 0.000 0.970 320 H CA 0.431 56.585 56.048 0.176 0.000 1.219 320 H CB 0.294 30.124 29.762 0.113 0.000 1.421 320 H HN 0.388 nan 8.280 nan 0.000 0.555 321 Q N 1.558 121.538 119.800 0.299 0.000 2.907 321 Q HA 0.243 4.581 4.340 -0.002 0.000 0.262 321 Q C -0.535 175.661 176.000 0.326 0.000 0.997 321 Q CA -0.181 55.775 55.803 0.254 0.000 0.797 321 Q CB 1.279 30.130 28.738 0.188 0.000 1.228 321 Q HN 0.050 nan 8.270 nan 0.000 0.466 322 T N 1.873 116.613 114.554 0.311 0.000 2.806 322 T HA 0.563 4.912 4.350 -0.002 0.000 0.290 322 T C -0.121 174.776 174.700 0.328 0.000 0.966 322 T CA -0.349 61.956 62.100 0.341 0.000 1.060 322 T CB 1.087 70.153 68.868 0.330 0.000 0.927 322 T HN 0.353 nan 8.240 nan 0.000 0.485 323 L N 4.976 126.331 121.223 0.220 0.000 2.341 323 L HA 0.754 5.092 4.340 -0.002 0.000 0.278 323 L C -1.460 175.448 176.870 0.065 0.000 1.005 323 L CA -0.883 53.978 54.840 0.035 0.000 0.818 323 L CB 0.911 42.969 42.059 -0.002 0.000 1.259 323 L HN 0.851 nan 8.230 nan 0.000 0.418 324 Y N 2.631 122.825 120.300 -0.176 0.000 2.656 324 Y HA 0.806 5.354 4.550 -0.003 0.000 0.334 324 Y C -1.053 174.735 175.900 -0.187 0.000 1.179 324 Y CA -1.245 56.745 58.100 -0.185 0.000 1.050 324 Y CB 1.086 39.388 38.460 -0.263 0.000 1.308 324 Y HN 0.556 nan 8.280 nan 0.000 0.456 325 A N 2.972 125.805 122.820 0.021 0.000 2.292 325 A HA 0.511 4.829 4.320 -0.002 0.000 0.319 325 A C 0.518 178.149 177.584 0.078 0.000 1.206 325 A CA -0.940 51.085 52.037 -0.020 0.000 0.835 325 A CB 0.747 19.754 19.000 0.011 0.000 1.164 325 A HN 1.033 nan 8.150 nan 0.000 0.505 326 M N 0.715 120.322 119.600 0.011 0.000 2.117 326 M HA -0.157 4.322 4.480 -0.002 0.000 0.262 326 M C 1.512 177.932 176.300 0.201 0.000 1.065 326 M CA 1.606 56.967 55.300 0.101 0.000 1.114 326 M CB -0.249 32.360 32.600 0.014 0.000 1.361 326 M HN 0.931 nan 8.290 nan 0.000 0.408 327 D N 0.773 121.246 120.400 0.120 0.000 2.149 327 D HA -0.212 4.426 4.640 -0.002 0.000 0.194 327 D C 1.369 177.764 176.300 0.157 0.000 1.001 327 D CA 1.530 55.600 54.000 0.118 0.000 0.849 327 D CB -0.135 40.700 40.800 0.058 0.000 0.939 327 D HN 0.309 nan 8.370 nan 0.000 0.449 328 D N -0.577 119.926 120.400 0.171 0.000 2.117 328 D HA -0.150 4.489 4.640 -0.002 0.000 0.197 328 D C 1.845 178.304 176.300 0.265 0.000 0.987 328 D CA 0.369 54.473 54.000 0.174 0.000 0.829 328 D CB -0.630 40.261 40.800 0.151 0.000 0.961 328 D HN 0.304 nan 8.370 nan 0.000 0.460 329 F N 1.257 121.366 119.950 0.264 0.000 2.095 329 F HA -0.180 4.345 4.527 -0.002 0.000 0.298 329 F C 2.131 178.074 175.800 0.238 0.000 1.104 329 F CA 1.242 59.460 58.000 0.363 0.000 1.232 329 F CB -0.207 39.074 39.000 0.468 0.000 0.987 329 F HN -0.110 nan 8.300 nan 0.000 0.475 330 L N 0.084 121.567 121.223 0.433 0.000 2.012 330 L HA -0.224 4.114 4.340 -0.002 0.000 0.210 330 L C 2.571 179.501 176.870 0.099 0.000 1.073 330 L CA 1.385 56.379 54.840 0.257 0.000 0.748 330 L CB -0.910 41.284 42.059 0.225 0.000 0.891 330 L HN 0.143 nan 8.230 nan 0.000 0.431 331 E N 0.311 120.569 120.200 0.096 0.000 2.085 331 E HA -0.227 4.122 4.350 -0.002 0.000 0.194 331 E C 2.304 178.936 176.600 0.053 0.000 0.994 331 E CA 1.528 57.960 56.400 0.053 0.000 0.801 331 E CB -0.221 29.501 29.700 0.037 0.000 0.743 331 E HN 0.504 nan 8.360 nan 0.000 0.453 332 A N 1.144 123.991 122.820 0.046 0.000 1.873 332 A HA -0.237 4.081 4.320 -0.002 0.000 0.215 332 A C 2.205 179.770 177.584 -0.030 0.000 1.186 332 A CA 1.889 53.965 52.037 0.065 0.000 0.616 332 A CB -0.530 18.533 19.000 0.104 0.000 0.823 332 A HN 0.179 nan 8.150 nan 0.000 0.442 333 Q N 0.164 119.832 119.800 -0.219 0.000 2.061 333 Q HA -0.088 4.251 4.340 -0.002 0.000 0.204 333 Q C 1.975 177.932 176.000 -0.071 0.000 0.984 333 Q CA 2.446 58.104 55.803 -0.241 0.000 0.846 333 Q CB -0.667 27.877 28.738 -0.325 0.000 0.902 333 Q HN 0.543 nan 8.270 nan 0.000 0.421 334 A N -0.606 122.214 122.820 -0.000 0.000 2.019 334 A HA -0.123 4.196 4.320 -0.002 0.000 0.219 334 A C 2.063 179.712 177.584 0.108 0.000 1.164 334 A CA 1.212 53.275 52.037 0.043 0.000 0.644 334 A CB -0.926 18.104 19.000 0.051 0.000 0.805 334 A HN 0.619 nan 8.150 nan 0.000 0.449 335 F N -0.402 119.502 119.950 -0.078 0.000 2.128 335 F HA -0.041 4.485 4.527 -0.002 0.000 0.295 335 F C 2.039 177.778 175.800 -0.101 0.000 1.100 335 F CA 0.937 58.883 58.000 -0.089 0.000 1.260 335 F CB -0.007 38.943 39.000 -0.084 0.000 1.009 335 F HN 0.170 nan 8.300 nan 0.000 0.476 336 L N 0.377 121.523 121.223 -0.128 0.000 2.012 336 L HA -0.290 4.049 4.340 -0.002 0.000 0.210 336 L C 2.395 179.161 176.870 -0.173 0.000 1.073 336 L CA 1.694 56.390 54.840 -0.241 0.000 0.748 336 L CB -0.531 41.408 42.059 -0.200 0.000 0.891 336 L HN 0.303 nan 8.230 nan 0.000 0.431 337 Q N -0.760 118.980 119.800 -0.100 0.000 2.050 337 Q HA -0.226 4.113 4.340 -0.002 0.000 0.202 337 Q C 2.281 178.247 176.000 -0.056 0.000 0.980 337 Q CA 1.721 57.484 55.803 -0.067 0.000 0.840 337 Q CB -0.279 28.435 28.738 -0.039 0.000 0.898 337 Q HN 0.634 nan 8.270 nan 0.000 0.424 338 A N 0.908 123.703 122.820 -0.042 0.000 1.908 338 A HA -0.190 4.129 4.320 -0.002 0.000 0.218 338 A C 2.099 179.630 177.584 -0.089 0.000 1.181 338 A CA 1.283 53.299 52.037 -0.035 0.000 0.627 338 A CB -0.739 18.275 19.000 0.023 0.000 0.818 338 A HN 0.277 nan 8.150 nan 0.000 0.445 339 L N -0.220 120.888 121.223 -0.192 0.000 1.994 339 L HA -0.172 4.166 4.340 -0.002 0.000 0.208 339 L C 2.760 179.651 176.870 0.035 0.000 1.071 339 L CA 1.652 56.381 54.840 -0.186 0.000 0.745 339 L CB -0.707 41.124 42.059 -0.379 0.000 0.892 339 L HN 0.458 nan 8.230 nan 0.000 0.431 340 V N -2.458 117.437 119.914 -0.031 0.000 2.427 340 V HA -0.217 3.901 4.120 -0.002 0.000 0.248 340 V C 2.298 178.405 176.094 0.021 0.000 1.051 340 V CA 1.472 63.772 62.300 -0.001 0.000 1.048 340 V CB -0.742 31.057 31.823 -0.039 0.000 0.666 340 V HN 0.364 nan 8.190 nan 0.000 0.456 341 K N 0.296 120.700 120.400 0.008 0.000 2.211 341 K HA -0.161 4.158 4.320 -0.002 0.000 0.204 341 K C 2.241 178.869 176.600 0.047 0.000 1.047 341 K CA 1.945 58.242 56.287 0.017 0.000 0.935 341 K CB -0.177 32.326 32.500 0.005 0.000 0.728 341 K HN 0.527 nan 8.250 nan 0.000 0.452 342 K N 0.179 120.636 120.400 0.095 0.000 2.348 342 K HA 0.159 4.478 4.320 -0.002 0.000 0.194 342 K C -0.104 176.622 176.600 0.210 0.000 1.052 342 K CA -0.131 56.251 56.287 0.159 0.000 1.004 342 K CB 0.473 33.074 32.500 0.168 0.000 0.873 342 K HN -0.038 nan 8.250 nan 0.000 0.523 343 L N 3.095 124.427 121.223 0.182 0.000 2.477 343 L HA 0.043 4.382 4.340 -0.002 0.000 0.272 343 L C -0.502 176.359 176.870 -0.015 0.000 1.157 343 L CA 0.053 54.897 54.840 0.006 0.000 0.889 343 L CB 0.247 42.285 42.059 -0.036 0.000 1.158 343 L HN 0.339 nan 8.230 nan 0.000 0.473 344 D N 0.981 121.352 120.400 -0.048 0.000 2.825 344 D HA 0.203 4.841 4.640 -0.002 0.000 0.327 344 D C 0.550 176.821 176.300 -0.048 0.000 1.277 344 D CA -0.881 53.102 54.000 -0.028 0.000 0.950 344 D CB 0.524 41.322 40.800 -0.004 0.000 1.438 344 D HN -0.000 nan 8.370 nan 0.000 0.526 345 R N 0.278 120.761 120.500 -0.028 0.000 2.113 345 R HA -0.114 4.224 4.340 -0.002 0.000 0.244 345 R C 1.648 177.922 176.300 -0.043 0.000 1.142 345 R CA 2.522 58.603 56.100 -0.030 0.000 0.953 345 R CB -1.139 29.152 30.300 -0.014 0.000 0.860 345 R HN 0.433 nan 8.270 nan 0.000 0.438 346 S N -0.767 114.911 115.700 -0.036 0.000 2.368 346 S HA -0.125 4.343 4.470 -0.002 0.000 0.224 346 S C 1.864 176.425 174.600 -0.066 0.000 1.029 346 S CA 1.677 59.854 58.200 -0.039 0.000 0.988 346 S CB -0.511 62.676 63.200 -0.021 0.000 0.838 346 S HN 0.758 nan 8.310 nan 0.000 0.462 347 T N 0.836 115.339 114.554 -0.084 0.000 2.904 347 T HA -0.009 4.339 4.350 -0.002 0.000 0.267 347 T C 2.001 176.536 174.700 -0.275 0.000 1.059 347 T CA 1.089 63.098 62.100 -0.152 0.000 1.137 347 T CB -0.807 67.983 68.868 -0.131 0.000 0.879 347 T HN 0.339 nan 8.240 nan 0.000 0.467 348 V N 0.826 120.600 119.914 -0.235 0.000 2.379 348 V HA -0.049 4.069 4.120 -0.002 0.000 0.245 348 V C 2.073 178.074 176.094 -0.155 0.000 1.044 348 V CA 1.933 64.101 62.300 -0.221 0.000 1.036 348 V CB -0.969 30.757 31.823 -0.161 0.000 0.664 348 V HN 0.152 nan 8.190 nan 0.000 0.453 349 D N 0.511 120.845 120.400 -0.111 0.000 2.133 349 D HA -0.158 4.481 4.640 -0.002 0.000 0.195 349 D C 2.133 178.379 176.300 -0.090 0.000 0.997 349 D CA 1.865 55.815 54.000 -0.083 0.000 0.840 349 D CB -0.352 40.419 40.800 -0.047 0.000 0.947 349 D HN 0.472 nan 8.370 nan 0.000 0.452 350 L N 0.361 121.524 121.223 -0.100 0.000 2.017 350 L HA -0.134 4.204 4.340 -0.002 0.000 0.208 350 L C 2.286 179.099 176.870 -0.095 0.000 1.073 350 L CA 0.982 55.766 54.840 -0.093 0.000 0.745 350 L CB -0.229 41.781 42.059 -0.083 0.000 0.894 350 L HN 0.070 nan 8.230 nan 0.000 0.432 351 I N -0.075 120.409 120.570 -0.143 0.000 2.264 351 I HA -0.318 3.850 4.170 -0.002 0.000 0.248 351 I C 1.481 177.477 176.117 -0.201 0.000 1.111 351 I CA 1.434 62.654 61.300 -0.134 0.000 1.382 351 I CB -0.157 37.734 38.000 -0.182 0.000 1.060 351 I HN 0.184 nan 8.210 nan 0.000 0.418 352 K N -0.097 120.127 120.400 -0.292 0.000 2.684 352 K HA 0.044 4.363 4.320 -0.002 0.000 0.215 352 K C -0.102 175.963 176.600 -0.892 0.000 1.073 352 K CA -0.171 55.737 56.287 -0.632 0.000 1.197 352 K CB -0.252 32.079 32.500 -0.282 0.000 0.955 352 K HN 0.167 nan 8.250 nan 0.000 0.473 353 H N 0.693 119.375 119.070 -0.647 0.000 3.157 353 H HA 0.054 4.609 4.556 -0.003 0.000 0.260 353 H C -0.888 174.227 175.328 -0.355 0.000 1.232 353 H CA 0.091 55.905 56.048 -0.390 0.000 1.488 353 H CB -0.172 29.483 29.762 -0.179 0.000 1.548 353 H HN -0.015 nan 8.280 nan 0.000 0.487 354 Y N 0.000 120.120 120.300 -0.300 0.000 2.660 354 Y HA 0.000 4.548 4.550 -0.003 0.000 0.201 354 Y CA 0.000 57.959 58.100 -0.235 0.000 1.940 354 Y CB 0.000 38.398 38.460 -0.103 0.000 1.050 354 Y HN 0.000 nan 8.280 nan 0.000 0.758