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 4caa_1_A DATA FIRST_RESID 28 DATA SEQUENCE SANVDFAFSL YKQLVLKAPD KNVIFSPLSI STALAFLSLG AHNTTLTEIL DATA SEQUENCE KGLKFNLTET SEAEIHQSFQ HLLRTLNQSS DELQLSMGNA MFVKEQLSLL DATA SEQUENCE DRFTEDAKRL YGSEAFATDF QDSAAAKKLI NDYVKNGTRG KITDLIKDLD DATA SEQUENCE SQTMMVLVNY IFFKAKWEMP FDPQDTHQSR FYLSKKKWVM VPMMSLHHTI DATA SEQUENCE PYFRDEELSC TVVELKYTGN ASALFILPDQ DKMEEVEAML LPETLKRWRD DATA SEQUENCE LEFREIGELY LPKFSISRDY NLNDILLQLG IEEAFTSKAD LSGITGARNL DATA SEQUENCE AVSQVVHKAV LDVFEEGREA SAATAVKITL L 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 28 S HA 0.000 nan 4.470 nan 0.000 0.327 28 S C 0.000 174.604 174.600 0.006 0.000 1.055 28 S CA 0.000 58.210 58.200 0.016 0.000 1.107 28 S CB 0.000 63.204 63.200 0.007 0.000 0.593 29 A N 1.244 124.069 122.820 0.008 0.000 1.897 29 A HA 0.038 4.360 4.320 0.004 0.000 0.215 29 A C 1.818 179.324 177.584 -0.131 0.000 1.181 29 A CA 1.744 53.731 52.037 -0.084 0.000 0.620 29 A CB -1.400 17.460 19.000 -0.233 0.000 0.821 29 A HN 0.713 nan 8.150 nan 0.000 0.443 30 N N 0.644 119.267 118.700 -0.129 0.000 2.007 30 N HA -0.193 4.550 4.740 0.004 0.000 0.197 30 N C 1.858 177.333 175.510 -0.058 0.000 1.050 30 N CA 2.408 55.411 53.050 -0.079 0.000 0.856 30 N CB -1.123 37.332 38.487 -0.054 0.000 1.050 30 N HN 0.569 nan 8.380 nan 0.000 0.423 31 V N -0.914 118.925 119.914 -0.124 0.000 2.867 31 V HA -0.120 4.002 4.120 0.004 0.000 0.260 31 V C 1.868 177.772 176.094 -0.317 0.000 1.099 31 V CA 1.946 64.070 62.300 -0.293 0.000 1.122 31 V CB -0.397 31.264 31.823 -0.270 0.000 0.708 31 V HN 0.054 nan 8.190 nan 0.000 0.490 32 D N 0.168 120.515 120.400 -0.089 0.000 2.106 32 D HA -0.158 4.484 4.640 0.004 0.000 0.203 32 D C 1.840 178.170 176.300 0.051 0.000 0.977 32 D CA 1.595 55.605 54.000 0.017 0.000 0.844 32 D CB -0.307 40.515 40.800 0.036 0.000 1.002 32 D HN 0.474 nan 8.370 nan 0.000 0.461 33 F N 1.673 121.563 119.950 -0.100 0.000 2.091 33 F HA -0.226 4.303 4.527 0.004 0.000 0.299 33 F C 2.139 177.932 175.800 -0.011 0.000 1.103 33 F CA 2.255 60.214 58.000 -0.067 0.000 1.228 33 F CB -0.669 38.261 39.000 -0.117 0.000 0.984 33 F HN 0.021 nan 8.300 nan 0.000 0.477 34 A N 0.412 123.244 122.820 0.021 0.000 1.869 34 A HA -0.258 4.065 4.320 0.004 0.000 0.218 34 A C 2.078 179.688 177.584 0.043 0.000 1.203 34 A CA 2.210 54.221 52.037 -0.043 0.000 0.638 34 A CB -1.621 17.235 19.000 -0.239 0.000 0.831 34 A HN 0.437 nan 8.150 nan 0.000 0.450 35 F N 0.818 120.814 119.950 0.077 0.000 2.407 35 F HA -0.037 4.493 4.527 0.005 0.000 0.299 35 F C 2.706 178.540 175.800 0.055 0.000 1.097 35 F CA 0.739 58.799 58.000 0.100 0.000 1.422 35 F CB -0.881 38.153 39.000 0.056 0.000 1.067 35 F HN 0.148 nan 8.300 nan 0.000 0.539 36 S N 0.226 115.986 115.700 0.100 0.000 2.355 36 S HA -0.144 4.329 4.470 0.004 0.000 0.222 36 S C 2.080 176.601 174.600 -0.131 0.000 1.031 36 S CA 0.808 58.990 58.200 -0.030 0.000 0.993 36 S CB -0.581 62.552 63.200 -0.112 0.000 0.859 36 S HN 0.230 nan 8.310 nan 0.000 0.453 37 L N 0.544 121.600 121.223 -0.279 0.000 2.027 37 L HA -0.027 4.315 4.340 0.004 0.000 0.206 37 L C 2.098 178.780 176.870 -0.313 0.000 1.074 37 L CA 1.570 56.182 54.840 -0.380 0.000 0.745 37 L CB -0.805 40.933 42.059 -0.536 0.000 0.898 37 L HN 0.330 nan 8.230 nan 0.000 0.433 38 Y N 0.693 120.874 120.300 -0.198 0.000 2.053 38 Y HA -0.368 4.185 4.550 0.004 0.000 0.277 38 Y C 2.447 178.288 175.900 -0.099 0.000 1.159 38 Y CA 2.240 60.276 58.100 -0.107 0.000 1.125 38 Y CB -0.292 38.320 38.460 0.252 0.000 0.969 38 Y HN 0.121 nan 8.280 nan 0.000 0.492 39 K N -0.477 119.889 120.400 -0.057 0.000 2.152 39 K HA -0.225 4.097 4.320 0.004 0.000 0.206 39 K C 2.086 178.555 176.600 -0.218 0.000 1.048 39 K CA 1.521 57.721 56.287 -0.144 0.000 0.933 39 K CB -0.125 32.383 32.500 0.014 0.000 0.721 39 K HN 0.425 nan 8.250 nan 0.000 0.447 40 Q N 0.562 120.229 119.800 -0.223 0.000 2.062 40 Q HA -0.022 4.320 4.340 0.004 0.000 0.196 40 Q C 2.237 178.082 176.000 -0.258 0.000 0.967 40 Q CA 1.046 56.724 55.803 -0.209 0.000 0.832 40 Q CB -0.182 28.437 28.738 -0.198 0.000 0.899 40 Q HN 0.355 nan 8.270 nan 0.000 0.442 41 L N 0.294 121.293 121.223 -0.373 0.000 2.187 41 L HA -0.182 4.160 4.340 0.004 0.000 0.213 41 L C 2.311 178.999 176.870 -0.303 0.000 1.100 41 L CA 0.681 55.287 54.840 -0.391 0.000 0.765 41 L CB -0.421 41.277 42.059 -0.601 0.000 0.904 41 L HN 0.031 nan 8.230 nan 0.000 0.437 42 V N -0.905 118.784 119.914 -0.375 0.000 2.302 42 V HA -0.219 3.903 4.120 0.004 0.000 0.243 42 V C 2.286 178.282 176.094 -0.163 0.000 1.036 42 V CA 1.033 63.157 62.300 -0.293 0.000 1.020 42 V CB -0.317 31.281 31.823 -0.375 0.000 0.657 42 V HN 0.203 nan 8.190 nan 0.000 0.453 43 L N -0.040 121.093 121.223 -0.149 0.000 2.042 43 L HA -0.152 4.190 4.340 0.004 0.000 0.210 43 L C 2.257 179.080 176.870 -0.078 0.000 1.076 43 L CA 1.752 56.535 54.840 -0.095 0.000 0.749 43 L CB -1.039 40.968 42.059 -0.087 0.000 0.893 43 L HN 0.233 nan 8.230 nan 0.000 0.432 44 K N -0.431 119.915 120.400 -0.091 0.000 2.442 44 K HA 0.167 4.489 4.320 0.004 0.000 0.198 44 K C 0.320 176.898 176.600 -0.037 0.000 1.042 44 K CA 0.802 57.052 56.287 -0.061 0.000 0.958 44 K CB -0.027 32.434 32.500 -0.066 0.000 0.766 44 K HN 0.273 nan 8.250 nan 0.000 0.474 45 A N -0.767 122.027 122.820 -0.043 0.000 2.503 45 A HA 0.276 4.598 4.320 0.004 0.000 0.275 45 A C -2.398 175.172 177.584 -0.024 0.000 1.339 45 A CA -0.932 51.094 52.037 -0.018 0.000 0.984 45 A CB 0.142 19.148 19.000 0.009 0.000 1.382 45 A HN -0.063 nan 8.150 nan 0.000 0.609 46 P HA -0.205 nan 4.420 nan 0.000 0.218 46 P C 0.422 177.724 177.300 0.003 0.000 1.165 46 P CA 1.793 64.882 63.100 -0.018 0.000 0.922 46 P CB 0.240 31.935 31.700 -0.009 0.000 0.794 47 D N -1.629 118.780 120.400 0.015 0.000 2.427 47 D HA 0.091 4.734 4.640 0.004 0.000 0.224 47 D C 0.283 176.604 176.300 0.035 0.000 1.157 47 D CA 0.286 54.305 54.000 0.032 0.000 0.828 47 D CB 0.055 40.876 40.800 0.035 0.000 0.974 47 D HN 0.134 nan 8.370 nan 0.000 0.498 48 K N 1.002 121.421 120.400 0.032 0.000 2.118 48 K HA 0.295 4.617 4.320 0.004 0.000 0.254 48 K C 0.348 176.982 176.600 0.056 0.000 0.961 48 K CA -0.735 55.575 56.287 0.037 0.000 0.876 48 K CB 1.183 33.706 32.500 0.038 0.000 1.077 48 K HN -0.100 nan 8.250 nan 0.000 0.440 49 N N 0.581 119.311 118.700 0.050 0.000 2.492 49 N HA 0.075 4.817 4.740 0.004 0.000 0.260 49 N C -0.409 175.184 175.510 0.139 0.000 1.215 49 N CA -0.053 53.038 53.050 0.068 0.000 0.923 49 N CB 0.623 39.124 38.487 0.024 0.000 1.092 49 N HN 0.114 nan 8.380 nan 0.000 0.448 50 V N 2.450 122.487 119.914 0.206 0.000 2.628 50 V HA 0.576 4.699 4.120 0.004 0.000 0.306 50 V C -0.218 176.109 176.094 0.389 0.000 1.045 50 V CA -0.796 61.695 62.300 0.317 0.000 0.905 50 V CB 1.700 33.723 31.823 0.334 0.000 0.997 50 V HN 0.572 nan 8.190 nan 0.000 0.436 51 I N 6.265 127.132 120.570 0.495 0.000 2.651 51 I HA 0.728 4.901 4.170 0.004 0.000 0.287 51 I C -1.461 175.040 176.117 0.641 0.000 1.244 51 I CA -0.310 61.269 61.300 0.464 0.000 1.061 51 I CB 1.482 39.662 38.000 0.299 0.000 1.286 51 I HN 0.570 nan 8.210 nan 0.000 0.434 52 F N 4.021 124.148 119.950 0.294 0.000 2.713 52 F HA 0.795 5.325 4.527 0.005 0.000 0.311 52 F C -1.421 174.551 175.800 0.285 0.000 1.141 52 F CA -1.128 57.101 58.000 0.381 0.000 0.939 52 F CB 1.016 40.218 39.000 0.337 0.000 1.325 52 F HN 0.401 nan 8.300 nan 0.000 0.453 53 S N 2.206 118.054 115.700 0.248 0.000 2.520 53 S HA 0.567 5.039 4.470 0.004 0.000 0.324 53 S C -2.306 172.286 174.600 -0.014 0.000 1.069 53 S CA -1.400 56.795 58.200 -0.009 0.000 1.121 53 S CB 1.091 64.394 63.200 0.171 0.000 0.971 53 S HN 0.500 nan 8.310 nan 0.000 0.463 54 P HA -0.085 nan 4.420 nan 0.000 0.214 54 P C 1.682 179.056 177.300 0.123 0.000 1.162 54 P CA 0.432 63.569 63.100 0.062 0.000 0.879 54 P CB 0.044 31.727 31.700 -0.028 0.000 0.786 55 L N -0.432 120.826 121.223 0.059 0.000 2.129 55 L HA -0.184 4.159 4.340 0.004 0.000 0.212 55 L C 2.372 179.324 176.870 0.136 0.000 1.087 55 L CA 2.068 56.971 54.840 0.106 0.000 0.757 55 L CB -1.521 40.574 42.059 0.060 0.000 0.896 55 L HN -0.074 nan 8.230 nan 0.000 0.434 56 S N -1.118 114.661 115.700 0.132 0.000 2.402 56 S HA -0.073 4.399 4.470 0.004 0.000 0.229 56 S C 1.913 176.599 174.600 0.144 0.000 1.021 56 S CA 1.319 59.619 58.200 0.168 0.000 0.974 56 S CB -0.366 62.993 63.200 0.266 0.000 0.800 56 S HN 0.535 nan 8.310 nan 0.000 0.484 57 I N 0.755 121.390 120.570 0.108 0.000 2.400 57 I HA -0.049 4.124 4.170 0.004 0.000 0.248 57 I C 2.535 178.666 176.117 0.023 0.000 1.109 57 I CA 0.788 62.138 61.300 0.084 0.000 1.425 57 I CB -0.443 37.629 38.000 0.120 0.000 1.094 57 I HN 0.213 nan 8.210 nan 0.000 0.425 58 S N 0.535 116.231 115.700 -0.006 0.000 2.368 58 S HA -0.172 4.301 4.470 0.004 0.000 0.225 58 S C 2.079 176.558 174.600 -0.201 0.000 1.030 58 S CA 2.057 60.163 58.200 -0.157 0.000 0.999 58 S CB -0.531 62.668 63.200 -0.002 0.000 0.844 58 S HN 0.454 nan 8.310 nan 0.000 0.459 59 T N 2.389 116.881 114.554 -0.103 0.000 2.788 59 T HA -0.000 4.352 4.350 0.004 0.000 0.268 59 T C 2.152 176.740 174.700 -0.186 0.000 1.044 59 T CA 1.170 63.099 62.100 -0.285 0.000 1.139 59 T CB -0.479 68.419 68.868 0.050 0.000 0.867 59 T HN 0.473 nan 8.240 nan 0.000 0.454 60 A N 1.226 124.028 122.820 -0.029 0.000 1.873 60 A HA 0.074 4.397 4.320 0.004 0.000 0.215 60 A C 2.308 179.871 177.584 -0.035 0.000 1.186 60 A CA 1.067 53.133 52.037 0.048 0.000 0.616 60 A CB -0.769 18.293 19.000 0.102 0.000 0.823 60 A HN 0.453 nan 8.150 nan 0.000 0.442 61 L N -0.870 120.305 121.223 -0.078 0.000 2.072 61 L HA -0.141 4.201 4.340 0.004 0.000 0.205 61 L C 3.117 179.921 176.870 -0.109 0.000 1.079 61 L CA 0.912 55.699 54.840 -0.090 0.000 0.752 61 L CB -0.594 41.414 42.059 -0.086 0.000 0.906 61 L HN 0.439 nan 8.230 nan 0.000 0.436 62 A N 0.177 122.886 122.820 -0.186 0.000 1.908 62 A HA -0.289 4.034 4.320 0.004 0.000 0.218 62 A C 2.222 179.699 177.584 -0.179 0.000 1.181 62 A CA 1.603 53.546 52.037 -0.156 0.000 0.627 62 A CB -0.883 17.812 19.000 -0.509 0.000 0.818 62 A HN 0.400 nan 8.150 nan 0.000 0.445 63 F N 0.535 120.062 119.950 -0.704 0.000 2.091 63 F HA -0.200 4.331 4.527 0.007 0.000 0.299 63 F C 1.901 177.470 175.800 -0.385 0.000 1.103 63 F CA 1.771 59.195 58.000 -0.960 0.000 1.228 63 F CB -1.067 37.516 39.000 -0.695 0.000 0.984 63 F HN 0.215 nan 8.300 nan 0.000 0.477 64 L N 0.415 121.563 121.223 -0.125 0.000 2.081 64 L HA -0.238 4.104 4.340 0.004 0.000 0.212 64 L C 2.476 179.324 176.870 -0.036 0.000 1.080 64 L CA 2.132 56.884 54.840 -0.146 0.000 0.754 64 L CB -1.292 40.678 42.059 -0.148 0.000 0.893 64 L HN 0.124 nan 8.230 nan 0.000 0.433 65 S N -0.506 115.217 115.700 0.038 0.000 2.387 65 S HA -0.206 4.266 4.470 0.004 0.000 0.230 65 S C 1.892 176.573 174.600 0.136 0.000 1.035 65 S CA 1.623 59.890 58.200 0.112 0.000 1.014 65 S CB -0.507 62.830 63.200 0.229 0.000 0.836 65 S HN 0.519 nan 8.310 nan 0.000 0.466 66 L N 0.407 121.726 121.223 0.161 0.000 2.189 66 L HA -0.156 4.187 4.340 0.004 0.000 0.214 66 L C 2.420 179.364 176.870 0.123 0.000 1.097 66 L CA 1.257 56.198 54.840 0.167 0.000 0.764 66 L CB -0.776 41.429 42.059 0.244 0.000 0.900 66 L HN 0.441 nan 8.230 nan 0.000 0.436 67 G N -0.911 107.883 108.800 -0.010 0.000 2.709 67 G HA2 0.270 4.232 3.960 0.004 0.000 0.208 67 G HA3 0.270 4.232 3.960 0.004 0.000 0.208 67 G C 0.726 175.560 174.900 -0.110 0.000 1.129 67 G CA 0.402 45.383 45.100 -0.199 0.000 0.793 67 G HN 0.340 nan 8.290 nan 0.000 0.524 68 A N 0.254 123.019 122.820 -0.092 0.000 2.498 68 A HA 0.573 4.895 4.320 0.004 0.000 0.239 68 A C -0.344 177.172 177.584 -0.113 0.000 1.068 68 A CA 0.164 52.168 52.037 -0.054 0.000 0.766 68 A CB 0.165 19.142 19.000 -0.039 0.000 1.003 68 A HN 0.501 nan 8.150 nan 0.000 0.497 69 H N 0.444 119.505 119.070 -0.016 0.000 2.906 69 H HA 0.391 4.950 4.556 0.005 0.000 0.337 69 H C 0.980 176.309 175.328 0.000 0.000 1.257 69 H CA 0.002 56.049 56.048 -0.002 0.000 1.192 69 H CB 0.896 30.651 29.762 -0.012 0.000 1.912 69 H HN 0.874 nan 8.280 nan 0.000 0.573 70 N N -0.802 118.004 118.700 0.176 0.000 1.111 70 N HA -0.307 4.436 4.740 0.004 0.000 0.131 70 N C 1.162 176.708 175.510 0.060 0.000 0.608 70 N CA 2.297 55.402 53.050 0.093 0.000 0.899 70 N CB -1.292 37.237 38.487 0.071 0.000 1.303 70 N HN 0.643 nan 8.380 nan 0.000 0.543 71 T N 0.930 115.513 114.554 0.048 0.000 2.777 71 T HA -0.064 4.288 4.350 0.004 0.000 0.266 71 T C 1.913 176.637 174.700 0.039 0.000 1.040 71 T CA 2.089 64.213 62.100 0.040 0.000 1.141 71 T CB -0.590 68.299 68.868 0.035 0.000 0.868 71 T HN 0.479 nan 8.240 nan 0.000 0.444 72 T N 2.773 117.348 114.554 0.035 0.000 2.624 72 T HA -0.129 4.224 4.350 0.004 0.000 0.268 72 T C 1.923 176.635 174.700 0.020 0.000 1.041 72 T CA 1.491 63.603 62.100 0.021 0.000 1.159 72 T CB -0.607 68.265 68.868 0.007 0.000 0.863 72 T HN 0.330 nan 8.240 nan 0.000 0.434 73 L N 0.419 121.656 121.223 0.023 0.000 2.017 73 L HA -0.153 4.190 4.340 0.004 0.000 0.208 73 L C 2.505 179.394 176.870 0.031 0.000 1.073 73 L CA 1.733 56.583 54.840 0.016 0.000 0.745 73 L CB -0.918 41.139 42.059 -0.004 0.000 0.894 73 L HN 0.233 nan 8.230 nan 0.000 0.432 74 T N 0.081 114.657 114.554 0.036 0.000 2.607 74 T HA -0.238 4.114 4.350 0.004 0.000 0.267 74 T C 1.649 176.383 174.700 0.056 0.000 1.049 74 T CA 2.011 64.137 62.100 0.043 0.000 1.162 74 T CB -0.377 68.515 68.868 0.041 0.000 0.863 74 T HN 0.495 nan 8.240 nan 0.000 0.424 75 E N 0.527 120.760 120.200 0.055 0.000 2.065 75 E HA -0.163 4.189 4.350 0.004 0.000 0.201 75 E C 2.271 178.917 176.600 0.077 0.000 1.016 75 E CA 1.333 57.773 56.400 0.067 0.000 0.818 75 E CB -0.459 29.282 29.700 0.069 0.000 0.749 75 E HN 0.485 nan 8.360 nan 0.000 0.453 76 I N 1.096 121.704 120.570 0.064 0.000 2.091 76 I HA -0.338 3.834 4.170 0.004 0.000 0.239 76 I C 2.573 178.742 176.117 0.086 0.000 1.061 76 I CA 1.255 62.592 61.300 0.062 0.000 1.317 76 I CB -0.351 37.668 38.000 0.032 0.000 1.031 76 I HN 0.106 nan 8.210 nan 0.000 0.401 77 L N 0.289 121.577 121.223 0.108 0.000 2.013 77 L HA -0.270 4.073 4.340 0.004 0.000 0.212 77 L C 2.571 179.562 176.870 0.201 0.000 1.073 77 L CA 1.707 56.664 54.840 0.195 0.000 0.753 77 L CB -0.690 41.455 42.059 0.144 0.000 0.890 77 L HN 0.198 nan 8.230 nan 0.000 0.432 78 K N -0.064 120.418 120.400 0.136 0.000 2.097 78 K HA -0.111 4.211 4.320 0.004 0.000 0.206 78 K C 2.142 178.805 176.600 0.105 0.000 1.049 78 K CA 1.180 57.538 56.287 0.118 0.000 0.933 78 K CB -0.482 32.073 32.500 0.091 0.000 0.717 78 K HN 0.424 nan 8.250 nan 0.000 0.442 79 G N 1.261 110.127 108.800 0.109 0.000 2.432 79 G HA2 -0.207 3.755 3.960 0.004 0.000 0.219 79 G HA3 -0.207 3.755 3.960 0.004 0.000 0.219 79 G C 1.203 176.216 174.900 0.188 0.000 1.135 79 G CA 0.447 45.636 45.100 0.147 0.000 0.767 79 G HN 0.157 nan 8.290 nan 0.000 0.550 80 L N -0.540 120.684 121.223 0.002 0.000 2.660 80 L HA 0.164 4.506 4.340 0.004 0.000 0.238 80 L C 0.907 177.587 176.870 -0.316 0.000 1.161 80 L CA -0.144 54.498 54.840 -0.330 0.000 0.937 80 L CB 0.014 41.758 42.059 -0.524 0.000 1.122 80 L HN 0.061 nan 8.230 nan 0.000 0.435 81 K N -1.055 119.322 120.400 -0.038 0.000 3.088 81 K HA -0.215 4.107 4.320 0.004 0.000 0.273 81 K C -0.431 176.137 176.600 -0.053 0.000 1.111 81 K CA 0.714 56.989 56.287 -0.021 0.000 0.803 81 K CB -1.984 30.534 32.500 0.031 0.000 1.226 81 K HN 0.058 nan 8.250 nan 0.000 0.485 82 F N 0.742 120.724 119.950 0.053 0.000 2.375 82 F HA 0.293 4.822 4.527 0.003 0.000 0.333 82 F C 1.265 177.080 175.800 0.026 0.000 1.104 82 F CA -1.472 56.547 58.000 0.031 0.000 1.149 82 F CB 0.734 39.746 39.000 0.021 0.000 1.190 82 F HN -0.039 nan 8.300 nan 0.000 0.533 83 N N 4.010 122.850 118.700 0.233 0.000 2.558 83 N HA 0.098 4.841 4.740 0.004 0.000 0.233 83 N C 0.760 176.320 175.510 0.084 0.000 1.038 83 N CA 0.045 53.169 53.050 0.123 0.000 0.934 83 N CB 0.420 38.960 38.487 0.088 0.000 1.175 83 N HN 0.736 nan 8.380 nan 0.000 0.512 84 L N 2.118 123.386 121.223 0.075 0.000 2.551 84 L HA -0.164 4.179 4.340 0.004 0.000 0.230 84 L C 1.964 178.842 176.870 0.013 0.000 1.163 84 L CA 1.276 56.137 54.840 0.034 0.000 0.826 84 L CB -0.291 41.790 42.059 0.038 0.000 0.943 84 L HN 0.605 nan 8.230 nan 0.000 0.452 85 T N -5.882 108.684 114.554 0.020 0.000 3.023 85 T HA 0.023 4.375 4.350 0.004 0.000 0.249 85 T C 1.530 176.231 174.700 0.003 0.000 1.050 85 T CA -0.015 62.091 62.100 0.010 0.000 1.088 85 T CB 0.189 69.066 68.868 0.015 0.000 0.946 85 T HN 0.278 nan 8.240 nan 0.000 0.480 86 E N 1.104 121.308 120.200 0.007 0.000 2.140 86 E HA 0.083 4.436 4.350 0.004 0.000 0.191 86 E C -0.015 176.573 176.600 -0.020 0.000 0.973 86 E CA 0.651 57.050 56.400 -0.001 0.000 0.829 86 E CB 0.361 30.068 29.700 0.011 0.000 0.781 86 E HN 0.387 nan 8.360 nan 0.000 0.466 87 T N 1.545 116.081 114.554 -0.030 0.000 2.770 87 T HA 0.215 4.567 4.350 0.004 0.000 0.283 87 T C -0.127 174.514 174.700 -0.099 0.000 0.988 87 T CA -0.612 61.442 62.100 -0.078 0.000 0.957 87 T CB 1.576 70.374 68.868 -0.117 0.000 0.930 87 T HN 0.038 nan 8.240 nan 0.000 0.443 88 S N 2.051 117.692 115.700 -0.099 0.000 2.592 88 S HA 0.196 4.669 4.470 0.004 0.000 0.271 88 S C 1.352 175.863 174.600 -0.149 0.000 1.326 88 S CA -0.705 57.438 58.200 -0.094 0.000 1.024 88 S CB 1.110 64.271 63.200 -0.065 0.000 0.921 88 S HN 0.831 nan 8.310 nan 0.000 0.527 89 E N 1.844 121.961 120.200 -0.138 0.000 2.086 89 E HA -0.266 4.087 4.350 0.004 0.000 0.200 89 E C 2.063 178.517 176.600 -0.243 0.000 1.012 89 E CA 1.584 57.859 56.400 -0.208 0.000 0.812 89 E CB -0.628 29.002 29.700 -0.116 0.000 0.743 89 E HN 0.879 nan 8.360 nan 0.000 0.453 90 A N 0.819 123.577 122.820 -0.104 0.000 1.972 90 A HA -0.212 4.111 4.320 0.004 0.000 0.219 90 A C 1.897 179.436 177.584 -0.074 0.000 1.169 90 A CA 1.601 53.617 52.037 -0.035 0.000 0.635 90 A CB -0.457 18.539 19.000 -0.007 0.000 0.810 90 A HN 0.378 nan 8.150 nan 0.000 0.446 91 E N -0.140 119.987 120.200 -0.122 0.000 2.077 91 E HA -0.162 4.190 4.350 0.004 0.000 0.193 91 E C 1.877 178.367 176.600 -0.183 0.000 0.989 91 E CA 1.242 57.560 56.400 -0.136 0.000 0.800 91 E CB -0.333 29.281 29.700 -0.144 0.000 0.746 91 E HN 0.705 nan 8.360 nan 0.000 0.452 92 I N 1.151 121.546 120.570 -0.292 0.000 2.091 92 I HA -0.313 3.860 4.170 0.004 0.000 0.239 92 I C 2.460 178.537 176.117 -0.066 0.000 1.061 92 I CA 1.316 62.391 61.300 -0.376 0.000 1.317 92 I CB -0.579 37.052 38.000 -0.615 0.000 1.031 92 I HN 0.212 nan 8.210 nan 0.000 0.401 93 H N 0.901 120.000 119.070 0.049 0.000 2.387 93 H HA -0.139 4.419 4.556 0.003 0.000 0.299 93 H C 2.325 177.614 175.328 -0.065 0.000 1.090 93 H CA 1.083 57.176 56.048 0.076 0.000 1.332 93 H CB -0.427 29.389 29.762 0.089 0.000 1.386 93 H HN 0.438 nan 8.280 nan 0.000 0.516 94 Q N 0.324 120.152 119.800 0.045 0.000 2.135 94 Q HA -0.127 4.215 4.340 0.004 0.000 0.204 94 Q C 2.473 178.446 176.000 -0.044 0.000 0.981 94 Q CA 1.226 57.013 55.803 -0.028 0.000 0.856 94 Q CB -0.391 28.318 28.738 -0.048 0.000 0.902 94 Q HN 0.387 nan 8.270 nan 0.000 0.425 95 S N 0.390 116.054 115.700 -0.061 0.000 2.380 95 S HA -0.167 4.306 4.470 0.004 0.000 0.217 95 S C 1.830 176.392 174.600 -0.064 0.000 1.036 95 S CA 1.098 59.243 58.200 -0.092 0.000 1.050 95 S CB -0.474 62.598 63.200 -0.213 0.000 1.016 95 S HN 0.277 nan 8.310 nan 0.000 0.419 96 F N 2.372 122.295 119.950 -0.045 0.000 2.176 96 F HA -0.182 4.348 4.527 0.005 0.000 0.301 96 F C 2.725 178.396 175.800 -0.215 0.000 1.071 96 F CA 1.877 59.824 58.000 -0.089 0.000 1.289 96 F CB -0.807 38.171 39.000 -0.037 0.000 1.028 96 F HN 0.492 nan 8.300 nan 0.000 0.494 97 Q N -0.250 119.477 119.800 -0.122 0.000 1.967 97 Q HA -0.287 4.055 4.340 0.004 0.000 0.202 97 Q C 2.498 178.469 176.000 -0.047 0.000 0.985 97 Q CA 1.994 57.698 55.803 -0.165 0.000 0.839 97 Q CB -0.758 27.888 28.738 -0.154 0.000 0.906 97 Q HN 0.587 nan 8.270 nan 0.000 0.423 98 H N 0.555 119.562 119.070 -0.104 0.000 2.357 98 H HA -0.205 4.349 4.556 -0.003 0.000 0.296 98 H C 2.203 177.491 175.328 -0.067 0.000 1.108 98 H CA 1.770 57.770 56.048 -0.080 0.000 1.273 98 H CB -0.252 29.461 29.762 -0.081 0.000 1.367 98 H HN 0.449 nan 8.280 nan 0.000 0.498 99 L N 0.579 121.705 121.223 -0.162 0.000 1.989 99 L HA -0.203 4.140 4.340 0.004 0.000 0.211 99 L C 2.784 179.576 176.870 -0.131 0.000 1.071 99 L CA 1.391 56.114 54.840 -0.195 0.000 0.749 99 L CB -0.430 41.572 42.059 -0.095 0.000 0.890 99 L HN 0.254 nan 8.230 nan 0.000 0.431 100 L N -0.522 120.666 121.223 -0.058 0.000 2.043 100 L HA -0.280 4.063 4.340 0.004 0.000 0.212 100 L C 2.838 179.664 176.870 -0.073 0.000 1.075 100 L CA 1.502 56.315 54.840 -0.044 0.000 0.752 100 L CB -0.611 41.423 42.059 -0.042 0.000 0.891 100 L HN 0.267 nan 8.230 nan 0.000 0.432 101 R N -0.341 120.100 120.500 -0.099 0.000 2.088 101 R HA -0.175 4.168 4.340 0.004 0.000 0.232 101 R C 2.472 178.711 176.300 -0.102 0.000 1.136 101 R CA 2.326 58.371 56.100 -0.090 0.000 0.926 101 R CB -0.900 29.349 30.300 -0.085 0.000 0.837 101 R HN 0.539 nan 8.270 nan 0.000 0.429 102 T N 0.389 114.837 114.554 -0.176 0.000 2.777 102 T HA -0.094 4.258 4.350 0.004 0.000 0.266 102 T C 1.932 176.577 174.700 -0.090 0.000 1.040 102 T CA 0.746 62.753 62.100 -0.154 0.000 1.141 102 T CB -0.388 68.325 68.868 -0.258 0.000 0.868 102 T HN 0.072 nan 8.240 nan 0.000 0.444 103 L N 1.668 122.838 121.223 -0.088 0.000 2.042 103 L HA -0.037 4.305 4.340 0.004 0.000 0.210 103 L C 0.755 177.619 176.870 -0.010 0.000 1.076 103 L CA 1.783 56.600 54.840 -0.038 0.000 0.749 103 L CB -1.131 40.910 42.059 -0.030 0.000 0.893 103 L HN 0.309 nan 8.230 nan 0.000 0.432 104 N N 1.818 120.507 118.700 -0.018 0.000 3.193 104 N HA -0.036 4.707 4.740 0.004 0.000 0.312 104 N C 0.406 175.919 175.510 0.004 0.000 1.261 104 N CA 0.110 53.162 53.050 0.003 0.000 1.208 104 N CB 0.004 38.489 38.487 -0.004 0.000 1.471 104 N HN 0.642 nan 8.380 nan 0.000 0.548 105 Q N -1.470 118.336 119.800 0.010 0.000 2.182 105 Q HA 0.116 4.459 4.340 0.004 0.000 0.270 105 Q C -0.474 175.538 176.000 0.020 0.000 0.861 105 Q CA -0.560 55.248 55.803 0.009 0.000 1.098 105 Q CB -0.128 28.610 28.738 0.000 0.000 1.188 105 Q HN 0.085 nan 8.270 nan 0.000 0.464 106 S N 0.238 115.957 115.700 0.032 0.000 2.711 106 S HA 0.118 4.590 4.470 0.004 0.000 0.335 106 S C 0.008 174.622 174.600 0.024 0.000 1.175 106 S CA -0.185 58.037 58.200 0.036 0.000 1.372 106 S CB 0.448 63.686 63.200 0.062 0.000 1.337 106 S HN 0.408 nan 8.310 nan 0.000 0.572 107 S N 1.035 116.744 115.700 0.015 0.000 2.767 107 S HA 0.342 4.814 4.470 0.004 0.000 0.300 107 S C -0.435 174.168 174.600 0.005 0.000 1.123 107 S CA -0.823 57.384 58.200 0.011 0.000 0.992 107 S CB 1.068 64.274 63.200 0.010 0.000 1.138 107 S HN 0.753 nan 8.310 nan 0.000 0.550 108 D N 0.851 121.254 120.400 0.005 0.000 2.398 108 D HA 0.259 4.902 4.640 0.004 0.000 0.250 108 D C 0.411 176.711 176.300 0.001 0.000 1.287 108 D CA 0.796 54.797 54.000 0.002 0.000 0.992 108 D CB -0.018 40.784 40.800 0.004 0.000 1.071 108 D HN 0.632 nan 8.370 nan 0.000 0.514 109 E N 1.874 122.069 120.200 -0.008 0.000 1.555 109 E HA 0.056 4.408 4.350 0.004 0.000 0.232 109 E C -0.957 175.622 176.600 -0.036 0.000 1.063 109 E CA -0.052 56.344 56.400 -0.008 0.000 1.393 109 E CB -0.249 29.456 29.700 0.007 0.000 4.318 109 E HN 0.384 nan 8.360 nan 0.000 0.821 110 L N 0.166 121.354 121.223 -0.059 0.000 2.556 110 L HA 0.624 4.967 4.340 0.004 0.000 0.257 110 L C -1.663 175.130 176.870 -0.128 0.000 0.955 110 L CA -0.907 53.845 54.840 -0.146 0.000 0.850 110 L CB 1.954 43.906 42.059 -0.177 0.000 1.398 110 L HN -0.093 nan 8.230 nan 0.000 0.412 111 Q N 2.747 122.431 119.800 -0.193 0.000 2.241 111 Q HA 0.749 5.091 4.340 0.004 0.000 0.254 111 Q C -1.405 174.535 176.000 -0.099 0.000 0.917 111 Q CA -0.690 55.071 55.803 -0.069 0.000 0.919 111 Q CB 2.522 31.298 28.738 0.063 0.000 1.237 111 Q HN 0.607 nan 8.270 nan 0.000 0.434 112 L N 1.712 122.975 121.223 0.066 0.000 2.795 112 L HA 0.389 4.732 4.340 0.004 0.000 0.260 112 L C -1.640 175.319 176.870 0.148 0.000 0.935 112 L CA 0.097 55.019 54.840 0.137 0.000 0.985 112 L CB 1.907 44.069 42.059 0.173 0.000 1.433 112 L HN 0.677 nan 8.230 nan 0.000 0.447 113 S N 4.510 120.328 115.700 0.196 0.000 2.564 113 S HA 0.914 5.386 4.470 0.004 0.000 0.274 113 S C -0.915 173.734 174.600 0.081 0.000 1.124 113 S CA -0.767 57.518 58.200 0.141 0.000 0.869 113 S CB 2.020 65.326 63.200 0.176 0.000 1.105 113 S HN 0.940 nan 8.310 nan 0.000 0.472 114 M N 1.648 121.219 119.600 -0.049 0.000 2.446 114 M HA 0.735 5.217 4.480 0.004 0.000 0.294 114 M C -0.940 175.164 176.300 -0.326 0.000 1.158 114 M CA -0.119 55.051 55.300 -0.217 0.000 0.899 114 M CB 2.071 34.620 32.600 -0.085 0.000 1.687 114 M HN 1.129 nan 8.290 nan 0.000 0.455 115 G N 2.225 110.632 108.800 -0.655 0.000 2.659 115 G HA2 0.607 4.569 3.960 0.004 0.000 0.296 115 G HA3 0.607 4.569 3.960 0.004 0.000 0.296 115 G C -2.022 172.811 174.900 -0.112 0.000 1.369 115 G CA -0.612 44.282 45.100 -0.343 0.000 0.937 115 G HN 0.669 nan 8.290 nan 0.000 0.485 116 N N -0.442 118.290 118.700 0.054 0.000 2.238 116 N HA 0.803 5.545 4.740 0.004 0.000 0.302 116 N C -0.592 175.014 175.510 0.160 0.000 1.072 116 N CA -0.206 52.912 53.050 0.112 0.000 0.792 116 N CB 2.309 40.725 38.487 -0.117 0.000 1.425 116 N HN 0.922 nan 8.380 nan 0.000 0.478 117 A N 1.152 124.105 122.820 0.221 0.000 2.609 117 A HA 0.831 5.153 4.320 0.004 0.000 0.291 117 A C -1.346 176.194 177.584 -0.073 0.000 1.096 117 A CA -0.723 51.271 52.037 -0.072 0.000 0.684 117 A CB 1.373 20.147 19.000 -0.377 0.000 1.282 117 A HN 0.649 nan 8.150 nan 0.000 0.412 118 M N -0.038 119.348 119.600 -0.357 0.000 2.206 118 M HA 0.647 5.130 4.480 0.004 0.000 0.272 118 M C -2.061 174.050 176.300 -0.316 0.000 1.012 118 M CA -0.131 55.054 55.300 -0.191 0.000 0.986 118 M CB 1.053 33.621 32.600 -0.053 0.000 1.740 118 M HN 0.327 nan 8.290 nan 0.000 0.472 119 F N 3.244 123.267 119.950 0.122 0.000 2.377 119 F HA 0.494 5.024 4.527 0.005 0.000 0.360 119 F C 0.264 176.209 175.800 0.242 0.000 1.147 119 F CA -0.772 57.328 58.000 0.167 0.000 1.170 119 F CB 0.956 40.047 39.000 0.152 0.000 1.339 119 F HN 0.528 nan 8.300 nan 0.000 0.552 120 V N 4.437 124.506 119.914 0.258 0.000 2.509 120 V HA 0.362 4.484 4.120 0.004 0.000 0.284 120 V C 0.149 176.418 176.094 0.292 0.000 1.047 120 V CA -1.051 61.421 62.300 0.286 0.000 0.952 120 V CB 1.220 33.137 31.823 0.155 0.000 0.988 120 V HN 0.624 nan 8.190 nan 0.000 0.469 121 K N 5.459 126.132 120.400 0.456 0.000 2.473 121 K HA -0.043 4.280 4.320 0.004 0.000 0.277 121 K C 1.212 177.911 176.600 0.165 0.000 1.052 121 K CA 1.260 57.770 56.287 0.372 0.000 1.114 121 K CB 0.020 32.749 32.500 0.381 0.000 0.869 121 K HN 0.848 nan 8.250 nan 0.000 0.481 122 E N 3.167 123.422 120.200 0.092 0.000 2.217 122 E HA -0.329 4.023 4.350 0.004 0.000 0.219 122 E C -0.006 176.629 176.600 0.059 0.000 1.070 122 E CA 1.979 58.414 56.400 0.058 0.000 0.889 122 E CB -0.012 29.708 29.700 0.034 0.000 0.768 122 E HN 0.677 nan 8.360 nan 0.000 0.465 123 Q N 0.015 119.854 119.800 0.064 0.000 2.769 123 Q HA 0.346 4.689 4.340 0.004 0.000 0.375 123 Q C -1.204 174.825 176.000 0.050 0.000 0.996 123 Q CA -0.282 55.550 55.803 0.050 0.000 1.042 123 Q CB 0.857 29.619 28.738 0.039 0.000 1.329 123 Q HN 0.005 nan 8.270 nan 0.000 0.427 124 L N 0.973 122.229 121.223 0.055 0.000 2.518 124 L HA 0.345 4.688 4.340 0.004 0.000 0.262 124 L C -0.376 176.519 176.870 0.040 0.000 0.982 124 L CA -0.370 54.496 54.840 0.044 0.000 0.873 124 L CB 1.679 43.770 42.059 0.053 0.000 1.198 124 L HN 0.228 nan 8.230 nan 0.000 0.427 125 S N 4.348 120.066 115.700 0.029 0.000 2.549 125 S HA 0.675 5.148 4.470 0.004 0.000 0.283 125 S C -0.284 174.335 174.600 0.031 0.000 1.320 125 S CA -0.486 57.733 58.200 0.031 0.000 1.058 125 S CB 0.555 63.770 63.200 0.024 0.000 0.882 125 S HN 0.474 nan 8.310 nan 0.000 0.498 126 L N 2.468 123.724 121.223 0.055 0.000 2.346 126 L HA 0.496 4.839 4.340 0.004 0.000 0.276 126 L C 0.056 176.982 176.870 0.092 0.000 1.006 126 L CA -0.887 54.000 54.840 0.077 0.000 0.817 126 L CB 0.946 43.107 42.059 0.172 0.000 1.272 126 L HN 0.634 nan 8.230 nan 0.000 0.421 127 L N 2.031 123.306 121.223 0.087 0.000 2.543 127 L HA -0.041 4.302 4.340 0.004 0.000 0.285 127 L C 1.164 178.103 176.870 0.114 0.000 1.236 127 L CA 0.089 54.983 54.840 0.089 0.000 0.871 127 L CB 0.152 42.263 42.059 0.087 0.000 1.121 127 L HN 0.744 nan 8.230 nan 0.000 0.501 128 D N 1.833 122.277 120.400 0.073 0.000 2.106 128 D HA -0.187 4.456 4.640 0.004 0.000 0.191 128 D C 2.054 178.392 176.300 0.063 0.000 0.997 128 D CA 1.472 55.505 54.000 0.055 0.000 0.834 128 D CB 0.098 40.918 40.800 0.034 0.000 0.956 128 D HN 0.499 nan 8.370 nan 0.000 0.448 129 R N 0.384 120.931 120.500 0.078 0.000 2.112 129 R HA -0.184 4.158 4.340 0.004 0.000 0.242 129 R C 2.292 178.656 176.300 0.108 0.000 1.137 129 R CA 0.812 56.961 56.100 0.082 0.000 0.944 129 R CB -1.346 29.012 30.300 0.096 0.000 0.857 129 R HN 0.299 nan 8.270 nan 0.000 0.435 130 F N 1.773 121.728 119.950 0.009 0.000 2.102 130 F HA -0.186 4.345 4.527 0.006 0.000 0.298 130 F C 2.178 177.985 175.800 0.012 0.000 1.105 130 F CA 1.951 59.957 58.000 0.009 0.000 1.239 130 F CB -0.615 38.389 39.000 0.007 0.000 0.991 130 F HN -0.010 nan 8.300 nan 0.000 0.474 131 T N -0.292 114.261 114.554 -0.003 0.000 2.929 131 T HA -0.163 4.190 4.350 0.004 0.000 0.271 131 T C 1.652 176.265 174.700 -0.144 0.000 1.085 131 T CA 1.653 63.684 62.100 -0.115 0.000 1.125 131 T CB -0.280 68.582 68.868 -0.010 0.000 0.874 131 T HN 0.395 nan 8.240 nan 0.000 0.494 132 E N 0.910 121.054 120.200 -0.093 0.000 2.030 132 E HA -0.068 4.284 4.350 0.004 0.000 0.189 132 E C 2.051 178.581 176.600 -0.117 0.000 0.974 132 E CA 0.831 57.180 56.400 -0.084 0.000 0.807 132 E CB 0.006 29.682 29.700 -0.039 0.000 0.771 132 E HN 0.310 nan 8.360 nan 0.000 0.451 133 D N 0.841 121.172 120.400 -0.114 0.000 2.182 133 D HA -0.173 4.469 4.640 0.004 0.000 0.201 133 D C 1.745 177.940 176.300 -0.176 0.000 0.986 133 D CA 1.192 55.118 54.000 -0.123 0.000 0.847 133 D CB -0.257 40.490 40.800 -0.088 0.000 0.942 133 D HN 0.180 nan 8.370 nan 0.000 0.467 134 A N 0.684 123.329 122.820 -0.292 0.000 1.898 134 A HA -0.180 4.143 4.320 0.004 0.000 0.216 134 A C 2.123 179.546 177.584 -0.268 0.000 1.181 134 A CA 1.836 53.670 52.037 -0.339 0.000 0.620 134 A CB -0.292 18.424 19.000 -0.473 0.000 0.819 134 A HN 0.129 nan 8.150 nan 0.000 0.442 135 K N -0.025 120.247 120.400 -0.213 0.000 2.076 135 K HA -0.013 4.309 4.320 0.004 0.000 0.204 135 K C 2.167 178.683 176.600 -0.140 0.000 1.051 135 K CA 1.443 57.630 56.287 -0.167 0.000 0.949 135 K CB -0.285 32.134 32.500 -0.136 0.000 0.726 135 K HN 0.407 nan 8.250 nan 0.000 0.443 136 R N 0.036 120.457 120.500 -0.131 0.000 2.056 136 R HA 0.007 4.350 4.340 0.004 0.000 0.227 136 R C 2.102 178.314 176.300 -0.148 0.000 1.149 136 R CA 1.708 57.740 56.100 -0.114 0.000 0.937 136 R CB -0.332 29.913 30.300 -0.092 0.000 0.835 136 R HN 0.221 nan 8.270 nan 0.000 0.430 137 L N -1.066 120.047 121.223 -0.184 0.000 2.179 137 L HA -0.039 4.303 4.340 0.004 0.000 0.208 137 L C 1.234 177.782 176.870 -0.537 0.000 1.096 137 L CA 0.901 55.551 54.840 -0.315 0.000 0.779 137 L CB 0.001 41.871 42.059 -0.315 0.000 0.922 137 L HN 0.273 nan 8.230 nan 0.000 0.443 138 Y N -0.619 119.490 120.300 -0.318 0.000 2.500 138 Y HA 0.350 4.905 4.550 0.007 0.000 0.246 138 Y C 1.362 177.043 175.900 -0.365 0.000 1.146 138 Y CA -0.064 57.786 58.100 -0.415 0.000 1.230 138 Y CB 0.758 38.722 38.460 -0.826 0.000 1.214 138 Y HN 0.122 nan 8.280 nan 0.000 0.526 139 G N 1.412 110.106 108.800 -0.177 0.000 2.351 139 G HA2 -0.238 3.725 3.960 0.004 0.000 0.297 139 G HA3 -0.238 3.725 3.960 0.004 0.000 0.297 139 G C 0.015 174.831 174.900 -0.139 0.000 1.054 139 G CA 0.583 45.604 45.100 -0.131 0.000 1.123 139 G HN 0.292 nan 8.290 nan 0.000 0.512 140 S N -0.794 114.788 115.700 -0.197 0.000 2.766 140 S HA 0.861 5.333 4.470 0.004 0.000 0.307 140 S C 0.141 174.586 174.600 -0.258 0.000 1.121 140 S CA -0.271 57.805 58.200 -0.207 0.000 0.980 140 S CB 1.402 64.477 63.200 -0.209 0.000 1.159 140 S HN 0.567 nan 8.310 nan 0.000 0.546 141 E N -0.243 119.722 120.200 -0.392 0.000 2.446 141 E HA 0.684 5.036 4.350 0.004 0.000 0.276 141 E C -1.659 174.516 176.600 -0.710 0.000 0.969 141 E CA -1.125 54.918 56.400 -0.595 0.000 0.800 141 E CB 1.823 31.071 29.700 -0.753 0.000 1.341 141 E HN 0.544 nan 8.360 nan 0.000 0.460 142 A N 1.581 123.997 122.820 -0.673 0.000 2.363 142 A HA 0.595 4.918 4.320 0.004 0.000 0.296 142 A C -1.493 175.817 177.584 -0.457 0.000 1.237 142 A CA -0.545 51.204 52.037 -0.479 0.000 0.773 142 A CB -0.116 18.763 19.000 -0.201 0.000 1.153 142 A HN 0.383 nan 8.150 nan 0.000 0.473 143 F N 1.773 121.609 119.950 -0.189 0.000 2.410 143 F HA 0.568 5.097 4.527 0.004 0.000 0.349 143 F C 0.965 176.757 175.800 -0.013 0.000 1.117 143 F CA -1.011 56.925 58.000 -0.107 0.000 1.104 143 F CB 1.649 40.562 39.000 -0.144 0.000 1.122 143 F HN 0.647 nan 8.300 nan 0.000 0.483 144 A N 2.695 125.623 122.820 0.180 0.000 2.484 144 A HA 0.498 4.821 4.320 0.004 0.000 0.268 144 A C -0.004 177.608 177.584 0.048 0.000 1.114 144 A CA -0.092 52.002 52.037 0.094 0.000 0.780 144 A CB -0.617 18.422 19.000 0.064 0.000 1.061 144 A HN 0.728 nan 8.150 nan 0.000 0.505 145 T N 2.267 116.794 114.554 -0.045 0.000 2.792 145 T HA 0.343 4.695 4.350 0.004 0.000 0.280 145 T C -0.659 173.811 174.700 -0.383 0.000 0.990 145 T CA -0.360 61.560 62.100 -0.300 0.000 0.960 145 T CB 1.372 69.852 68.868 -0.646 0.000 0.939 145 T HN 0.630 nan 8.240 nan 0.000 0.439 146 D N 2.118 122.355 120.400 -0.271 0.000 2.522 146 D HA 0.239 4.881 4.640 0.004 0.000 0.218 146 D C 0.382 176.600 176.300 -0.136 0.000 1.149 146 D CA -0.755 53.165 54.000 -0.134 0.000 0.981 146 D CB -0.312 40.452 40.800 -0.061 0.000 1.041 146 D HN 0.389 nan 8.370 nan 0.000 0.518 147 F N 0.823 120.789 119.950 0.025 0.000 2.449 147 F HA -0.142 4.387 4.527 0.004 0.000 0.299 147 F C 2.443 178.247 175.800 0.007 0.000 1.092 147 F CA 0.683 58.692 58.000 0.014 0.000 1.446 147 F CB -0.259 38.751 39.000 0.018 0.000 1.084 147 F HN 0.459 nan 8.300 nan 0.000 0.567 148 Q N 0.194 120.081 119.800 0.144 0.000 2.226 148 Q HA -0.210 4.133 4.340 0.004 0.000 0.204 148 Q C 0.444 176.480 176.000 0.059 0.000 0.975 148 Q CA 1.157 57.013 55.803 0.088 0.000 0.866 148 Q CB -0.200 28.572 28.738 0.057 0.000 0.915 148 Q HN 0.238 nan 8.270 nan 0.000 0.440 149 D N 0.085 120.509 120.400 0.040 0.000 2.973 149 D HA 0.129 4.772 4.640 0.004 0.000 0.263 149 D C 0.456 176.769 176.300 0.022 0.000 1.266 149 D CA -0.086 53.924 54.000 0.016 0.000 0.975 149 D CB 0.240 41.034 40.800 -0.011 0.000 1.032 149 D HN -0.016 nan 8.370 nan 0.000 0.510 150 S N 0.099 115.833 115.700 0.056 0.000 2.413 150 S HA -0.276 4.196 4.470 0.004 0.000 0.237 150 S C 1.965 176.583 174.600 0.030 0.000 1.044 150 S CA 1.415 59.657 58.200 0.069 0.000 1.024 150 S CB 0.101 63.344 63.200 0.072 0.000 0.829 150 S HN 0.623 nan 8.310 nan 0.000 0.475 151 A N 1.113 123.941 122.820 0.013 0.000 1.877 151 A HA 0.093 4.415 4.320 0.004 0.000 0.216 151 A C 2.339 179.912 177.584 -0.018 0.000 1.186 151 A CA 1.811 53.847 52.037 -0.001 0.000 0.620 151 A CB -1.016 17.982 19.000 -0.003 0.000 0.822 151 A HN 0.560 nan 8.150 nan 0.000 0.443 152 A N -0.602 122.201 122.820 -0.028 0.000 1.930 152 A HA 0.356 4.678 4.320 0.004 0.000 0.215 152 A C 2.454 179.988 177.584 -0.083 0.000 1.176 152 A CA 1.567 53.574 52.037 -0.050 0.000 0.632 152 A CB -0.877 18.094 19.000 -0.048 0.000 0.819 152 A HN 0.948 nan 8.150 nan 0.000 0.445 153 A N 0.441 123.208 122.820 -0.088 0.000 1.865 153 A HA -0.208 4.114 4.320 0.004 0.000 0.217 153 A C 2.141 179.644 177.584 -0.135 0.000 1.191 153 A CA 2.078 54.021 52.037 -0.157 0.000 0.623 153 A CB -0.575 18.352 19.000 -0.123 0.000 0.826 153 A HN 0.527 nan 8.150 nan 0.000 0.444 154 K N -0.266 120.104 120.400 -0.051 0.000 2.074 154 K HA -0.282 4.040 4.320 0.004 0.000 0.209 154 K C 2.135 178.683 176.600 -0.085 0.000 1.048 154 K CA 2.081 58.339 56.287 -0.048 0.000 0.926 154 K CB -0.166 32.329 32.500 -0.008 0.000 0.713 154 K HN 0.288 nan 8.250 nan 0.000 0.444 155 K N 1.198 121.552 120.400 -0.077 0.000 2.001 155 K HA -0.197 4.126 4.320 0.004 0.000 0.214 155 K C 2.046 178.584 176.600 -0.104 0.000 1.050 155 K CA 1.665 57.907 56.287 -0.074 0.000 0.934 155 K CB -0.799 31.666 32.500 -0.060 0.000 0.718 155 K HN 0.197 nan 8.250 nan 0.000 0.443 156 L N 0.948 122.086 121.223 -0.143 0.000 1.978 156 L HA -0.159 4.183 4.340 0.004 0.000 0.218 156 L C 2.219 178.949 176.870 -0.233 0.000 1.075 156 L CA 1.945 56.683 54.840 -0.170 0.000 0.767 156 L CB -0.629 41.309 42.059 -0.202 0.000 0.890 156 L HN 0.403 nan 8.230 nan 0.000 0.434 157 I N -0.301 119.999 120.570 -0.451 0.000 2.208 157 I HA -0.334 3.838 4.170 0.004 0.000 0.245 157 I C 2.175 178.224 176.117 -0.113 0.000 1.097 157 I CA 1.434 62.411 61.300 -0.538 0.000 1.363 157 I CB -0.575 37.067 38.000 -0.596 0.000 1.051 157 I HN 0.431 nan 8.210 nan 0.000 0.413 158 N N 0.694 119.344 118.700 -0.083 0.000 2.223 158 N HA -0.173 4.570 4.740 0.004 0.000 0.185 158 N C 1.304 176.809 175.510 -0.010 0.000 1.016 158 N CA 1.376 54.414 53.050 -0.020 0.000 0.863 158 N CB -0.256 38.215 38.487 -0.026 0.000 0.983 158 N HN 0.343 nan 8.380 nan 0.000 0.429 159 D N -0.813 119.576 120.400 -0.018 0.000 2.277 159 D HA -0.084 4.559 4.640 0.004 0.000 0.208 159 D C 1.613 177.917 176.300 0.006 0.000 0.962 159 D CA 0.308 54.295 54.000 -0.020 0.000 0.865 159 D CB -0.133 40.647 40.800 -0.033 0.000 0.939 159 D HN 0.351 nan 8.370 nan 0.000 0.510 160 Y N 0.460 120.731 120.300 -0.049 0.000 2.314 160 Y HA -0.095 4.457 4.550 0.003 0.000 0.293 160 Y C 1.850 177.698 175.900 -0.087 0.000 1.129 160 Y CA 0.980 59.085 58.100 0.008 0.000 1.201 160 Y CB -0.045 38.560 38.460 0.241 0.000 0.999 160 Y HN -0.190 nan 8.280 nan 0.000 0.541 161 V N 0.815 120.705 119.914 -0.039 0.000 2.346 161 V HA -0.213 3.910 4.120 0.004 0.000 0.244 161 V C 2.365 178.288 176.094 -0.285 0.000 1.037 161 V CA 2.085 64.266 62.300 -0.199 0.000 1.029 161 V CB -0.600 31.256 31.823 0.054 0.000 0.663 161 V HN 0.301 nan 8.190 nan 0.000 0.454 162 K N 0.711 121.018 120.400 -0.156 0.000 2.063 162 K HA -0.263 4.059 4.320 0.004 0.000 0.208 162 K C 2.127 178.591 176.600 -0.227 0.000 1.048 162 K CA 2.038 58.238 56.287 -0.145 0.000 0.928 162 K CB -0.349 32.097 32.500 -0.089 0.000 0.713 162 K HN 0.564 nan 8.250 nan 0.000 0.442 163 N N -0.018 118.523 118.700 -0.264 0.000 2.028 163 N HA -0.155 4.588 4.740 0.004 0.000 0.194 163 N C 1.958 177.208 175.510 -0.433 0.000 1.050 163 N CA 1.878 54.751 53.050 -0.296 0.000 0.848 163 N CB -0.455 37.882 38.487 -0.249 0.000 1.038 163 N HN 0.319 nan 8.380 nan 0.000 0.423 164 G N -0.415 107.958 108.800 -0.711 0.000 2.462 164 G HA2 -0.229 3.734 3.960 0.004 0.000 0.220 164 G HA3 -0.229 3.734 3.960 0.004 0.000 0.220 164 G C 1.351 175.892 174.900 -0.597 0.000 1.121 164 G CA 1.592 46.127 45.100 -0.940 0.000 0.758 164 G HN 0.629 nan 8.290 nan 0.000 0.559 165 T N -2.760 111.513 114.554 -0.469 0.000 3.206 165 T HA 0.349 4.701 4.350 0.004 0.000 0.253 165 T C 1.028 175.507 174.700 -0.368 0.000 1.042 165 T CA -0.310 61.687 62.100 -0.172 0.000 0.931 165 T CB 0.203 69.093 68.868 0.036 0.000 1.029 165 T HN 0.138 nan 8.240 nan 0.000 0.564 166 R N 0.549 120.731 120.500 -0.529 0.000 3.525 166 R HA -0.122 4.220 4.340 0.004 0.000 0.276 166 R C 1.257 177.433 176.300 -0.206 0.000 1.116 166 R CA 0.815 56.640 56.100 -0.458 0.000 0.745 166 R CB -2.500 27.342 30.300 -0.763 0.000 1.185 166 R HN 1.123 nan 8.270 nan 0.000 0.454 167 G N -1.319 107.390 108.800 -0.153 0.000 2.147 167 G HA2 -0.396 3.566 3.960 0.004 0.000 0.244 167 G HA3 -0.396 3.566 3.960 0.004 0.000 0.244 167 G C 0.809 175.700 174.900 -0.016 0.000 1.005 167 G CA 0.633 45.687 45.100 -0.076 0.000 0.713 167 G HN 0.480 nan 8.290 nan 0.000 0.515 168 K N -0.818 119.596 120.400 0.023 0.000 2.276 168 K HA 0.275 4.597 4.320 0.004 0.000 0.198 168 K C 0.903 177.534 176.600 0.052 0.000 1.052 168 K CA 0.420 56.749 56.287 0.071 0.000 0.984 168 K CB 0.475 33.065 32.500 0.149 0.000 0.836 168 K HN 0.344 nan 8.250 nan 0.000 0.490 169 I N 3.628 124.220 120.570 0.038 0.000 2.276 169 I HA 0.058 4.230 4.170 0.004 0.000 0.290 169 I C -0.006 176.115 176.117 0.008 0.000 1.109 169 I CA 0.011 61.328 61.300 0.029 0.000 1.229 169 I CB 0.006 38.034 38.000 0.046 0.000 1.452 169 I HN 0.066 nan 8.210 nan 0.000 0.497 170 T N 1.382 115.939 114.554 0.006 0.000 2.837 170 T HA 0.334 4.686 4.350 0.004 0.000 0.285 170 T C 0.037 174.739 174.700 0.003 0.000 0.984 170 T CA -0.613 61.486 62.100 -0.002 0.000 1.049 170 T CB 1.558 70.424 68.868 -0.004 0.000 0.947 170 T HN 0.541 nan 8.240 nan 0.000 0.472 171 D N 0.785 121.186 120.400 0.002 0.000 2.848 171 D HA -0.130 4.512 4.640 0.004 0.000 0.245 171 D C 0.477 176.787 176.300 0.017 0.000 1.122 171 D CA 0.226 54.230 54.000 0.006 0.000 0.769 171 D CB -0.883 39.919 40.800 0.002 0.000 1.025 171 D HN 0.541 nan 8.370 nan 0.000 0.423 172 L N 0.218 121.460 121.223 0.031 0.000 2.049 172 L HA 0.013 4.355 4.340 0.004 0.000 0.203 172 L C 1.033 177.935 176.870 0.054 0.000 1.074 172 L CA 1.336 56.207 54.840 0.053 0.000 0.749 172 L CB 0.142 42.253 42.059 0.087 0.000 0.907 172 L HN 0.248 nan 8.230 nan 0.000 0.439 173 I N 1.856 122.454 120.570 0.046 0.000 2.372 173 I HA -0.013 4.159 4.170 0.004 0.000 0.298 173 I C 1.356 177.490 176.117 0.028 0.000 1.137 173 I CA 0.491 61.816 61.300 0.042 0.000 1.314 173 I CB 0.152 38.170 38.000 0.029 0.000 1.444 173 I HN 0.460 nan 8.210 nan 0.000 0.541 174 K N 4.380 124.799 120.400 0.031 0.000 2.044 174 K HA -0.019 4.303 4.320 0.004 0.000 0.204 174 K C 0.025 176.637 176.600 0.021 0.000 1.049 174 K CA 0.984 57.284 56.287 0.021 0.000 0.945 174 K CB 0.525 33.038 32.500 0.021 0.000 0.724 174 K HN 0.559 nan 8.250 nan 0.000 0.440 175 D N -0.184 120.231 120.400 0.026 0.000 2.645 175 D HA 0.278 4.920 4.640 0.004 0.000 0.228 175 D C -1.517 174.801 176.300 0.031 0.000 1.148 175 D CA -0.573 53.441 54.000 0.025 0.000 0.860 175 D CB 2.213 43.026 40.800 0.021 0.000 1.548 175 D HN -0.063 nan 8.370 nan 0.000 0.460 176 L N 1.769 123.012 121.223 0.033 0.000 2.446 176 L HA 0.233 4.575 4.340 0.004 0.000 0.268 176 L C -0.634 176.255 176.870 0.031 0.000 0.975 176 L CA -0.517 54.348 54.840 0.042 0.000 0.848 176 L CB 1.546 43.654 42.059 0.081 0.000 1.225 176 L HN 0.201 nan 8.230 nan 0.000 0.410 177 D N 1.530 121.930 120.400 0.000 0.000 2.449 177 D HA 0.035 4.678 4.640 0.004 0.000 0.236 177 D C 0.773 177.072 176.300 -0.002 0.000 1.149 177 D CA 0.442 54.436 54.000 -0.011 0.000 0.878 177 D CB 1.509 42.286 40.800 -0.037 0.000 1.198 177 D HN 0.631 nan 8.370 nan 0.000 0.446 178 S N 1.575 117.280 115.700 0.010 0.000 2.406 178 S HA -0.189 4.284 4.470 0.004 0.000 0.228 178 S C 1.513 176.121 174.600 0.014 0.000 1.020 178 S CA 0.755 58.973 58.200 0.030 0.000 0.965 178 S CB -0.098 63.119 63.200 0.027 0.000 0.798 178 S HN 0.698 nan 8.310 nan 0.000 0.488 179 Q N 1.455 121.244 119.800 -0.019 0.000 2.373 179 Q HA 0.120 4.463 4.340 0.004 0.000 0.206 179 Q C -0.476 175.464 176.000 -0.099 0.000 0.942 179 Q CA 0.212 55.993 55.803 -0.037 0.000 0.953 179 Q CB -0.575 28.143 28.738 -0.033 0.000 1.022 179 Q HN 0.124 nan 8.270 nan 0.000 0.502 180 T N 1.566 116.019 114.554 -0.169 0.000 2.928 180 T HA 0.070 4.422 4.350 0.004 0.000 0.305 180 T C 0.835 175.217 174.700 -0.530 0.000 1.035 180 T CA 0.096 61.952 62.100 -0.406 0.000 1.145 180 T CB 0.839 69.342 68.868 -0.608 0.000 0.963 180 T HN 0.301 nan 8.240 nan 0.000 0.545 181 M N 1.748 121.061 119.600 -0.479 0.000 2.653 181 M HA 0.326 4.808 4.480 0.004 0.000 0.259 181 M C 0.350 176.514 176.300 -0.227 0.000 1.244 181 M CA 0.854 55.993 55.300 -0.268 0.000 1.163 181 M CB -0.040 32.481 32.600 -0.131 0.000 1.309 181 M HN 0.770 nan 8.290 nan 0.000 0.509 182 M N -1.105 118.279 119.600 -0.360 0.000 2.755 182 M HA 0.542 5.024 4.480 0.004 0.000 0.276 182 M C -1.889 174.391 176.300 -0.033 0.000 1.129 182 M CA -0.842 54.445 55.300 -0.022 0.000 0.832 182 M CB 2.379 35.036 32.600 0.094 0.000 1.700 182 M HN -0.278 nan 8.290 nan 0.000 0.518 183 V N 2.342 122.381 119.914 0.209 0.000 2.623 183 V HA 0.576 4.698 4.120 0.004 0.000 0.304 183 V C -0.784 175.435 176.094 0.208 0.000 1.054 183 V CA -0.572 61.834 62.300 0.176 0.000 0.882 183 V CB 1.985 33.961 31.823 0.255 0.000 1.002 183 V HN 0.806 nan 8.190 nan 0.000 0.424 184 L N 4.948 126.205 121.223 0.056 0.000 2.307 184 L HA 0.807 5.150 4.340 0.004 0.000 0.282 184 L C -0.351 176.609 176.870 0.150 0.000 1.051 184 L CA -0.665 54.163 54.840 -0.021 0.000 0.804 184 L CB 1.782 43.618 42.059 -0.372 0.000 1.197 184 L HN 0.508 nan 8.230 nan 0.000 0.431 185 V N 4.047 124.129 119.914 0.279 0.000 2.925 185 V HA 0.593 4.715 4.120 0.004 0.000 0.311 185 V C -1.369 174.974 176.094 0.414 0.000 1.104 185 V CA -0.366 62.157 62.300 0.372 0.000 0.954 185 V CB 2.248 34.371 31.823 0.500 0.000 1.022 185 V HN 0.936 nan 8.190 nan 0.000 0.427 186 N N 3.556 122.488 118.700 0.386 0.000 2.357 186 N HA 0.612 5.354 4.740 0.004 0.000 0.284 186 N C -2.039 173.689 175.510 0.363 0.000 1.236 186 N CA -0.133 53.099 53.050 0.303 0.000 0.774 186 N CB 2.710 41.326 38.487 0.215 0.000 1.534 186 N HN 0.926 nan 8.380 nan 0.000 0.478 187 Y N 0.140 120.584 120.300 0.240 0.000 2.604 187 Y HA 0.630 5.183 4.550 0.005 0.000 0.331 187 Y C -1.954 174.052 175.900 0.177 0.000 1.158 187 Y CA -1.143 57.078 58.100 0.203 0.000 1.056 187 Y CB 0.823 39.384 38.460 0.168 0.000 1.330 187 Y HN 0.441 nan 8.280 nan 0.000 0.457 188 I N 4.218 124.972 120.570 0.307 0.000 2.533 188 I HA 0.629 4.802 4.170 0.004 0.000 0.290 188 I C -2.201 174.132 176.117 0.361 0.000 1.056 188 I CA -0.960 60.477 61.300 0.229 0.000 1.057 188 I CB 1.497 39.569 38.000 0.121 0.000 1.240 188 I HN 0.730 nan 8.210 nan 0.000 0.423 189 F N 8.704 128.788 119.950 0.223 0.000 2.495 189 F HA 0.656 5.185 4.527 0.003 0.000 0.327 189 F C -1.870 174.050 175.800 0.200 0.000 1.103 189 F CA -0.917 57.195 58.000 0.188 0.000 0.949 189 F CB 1.674 40.771 39.000 0.162 0.000 1.142 189 F HN 0.367 nan 8.300 nan 0.000 0.457 190 F N 6.710 126.154 119.950 -0.844 0.000 2.585 190 F HA 0.492 5.020 4.527 0.002 0.000 0.319 190 F C -1.671 173.645 175.800 -0.806 0.000 1.165 190 F CA -0.570 57.052 58.000 -0.631 0.000 0.949 190 F CB 1.225 39.990 39.000 -0.392 0.000 1.218 190 F HN 0.504 nan 8.300 nan 0.000 0.453 191 K N 5.432 125.150 120.400 -1.136 0.000 2.613 191 K HA 0.843 5.165 4.320 0.004 0.000 0.248 191 K C -1.998 174.096 176.600 -0.843 0.000 0.959 191 K CA -0.571 55.189 56.287 -0.879 0.000 0.855 191 K CB 1.492 33.723 32.500 -0.448 0.000 1.143 191 K HN 0.790 nan 8.250 nan 0.000 0.437 192 A N 4.303 126.571 122.820 -0.919 0.000 2.459 192 A HA 0.421 4.743 4.320 0.004 0.000 0.296 192 A C -1.165 176.210 177.584 -0.348 0.000 1.039 192 A CA -1.034 50.640 52.037 -0.604 0.000 0.698 192 A CB 1.045 19.610 19.000 -0.724 0.000 1.261 192 A HN 0.696 nan 8.150 nan 0.000 0.405 193 K N 1.323 121.640 120.400 -0.139 0.000 2.138 193 K HA 0.252 4.574 4.320 0.004 0.000 0.251 193 K C -0.340 176.328 176.600 0.114 0.000 1.015 193 K CA -0.340 55.924 56.287 -0.039 0.000 0.917 193 K CB 0.695 33.213 32.500 0.031 0.000 1.021 193 K HN 0.693 nan 8.250 nan 0.000 0.485 194 W N 0.665 122.076 121.300 0.186 0.000 1.624 194 W HA -0.010 4.652 4.660 0.004 0.000 0.380 194 W C 1.732 178.272 176.519 0.035 0.000 1.766 194 W CA -0.137 57.267 57.345 0.099 0.000 1.952 194 W CB 0.224 29.698 29.460 0.023 0.000 1.468 194 W HN 0.723 nan 8.180 nan 0.000 0.784 195 E N -0.672 119.707 120.200 0.300 0.000 2.514 195 E HA 0.197 4.549 4.350 0.004 0.000 0.215 195 E C -0.175 176.457 176.600 0.054 0.000 0.946 195 E CA 0.153 56.636 56.400 0.140 0.000 1.038 195 E CB 0.408 30.174 29.700 0.110 0.000 1.069 195 E HN 0.257 nan 8.360 nan 0.000 0.503 196 M N 1.725 121.316 119.600 -0.014 0.000 2.032 196 M HA 0.324 4.806 4.480 0.004 0.000 0.221 196 M C -2.663 173.479 176.300 -0.263 0.000 0.941 196 M CA -1.711 53.507 55.300 -0.138 0.000 0.895 196 M CB 1.982 34.452 32.600 -0.217 0.000 2.146 196 M HN -0.177 nan 8.290 nan 0.000 0.366 197 P HA 0.158 nan 4.420 nan 0.000 0.271 197 P C -0.967 176.200 177.300 -0.221 0.000 1.233 197 P CA 0.109 63.186 63.100 -0.039 0.000 0.789 197 P CB 0.501 32.282 31.700 0.134 0.000 0.951 198 F N -0.069 119.874 119.950 -0.010 0.000 2.379 198 F HA 0.268 4.797 4.527 0.004 0.000 0.332 198 F C 0.965 176.766 175.800 0.001 0.000 1.096 198 F CA -0.064 57.900 58.000 -0.060 0.000 1.105 198 F CB 0.605 39.568 39.000 -0.062 0.000 1.189 198 F HN 0.160 nan 8.300 nan 0.000 0.515 199 D N 3.524 124.015 120.400 0.152 0.000 2.274 199 D HA 0.299 4.941 4.640 0.004 0.000 0.239 199 D C -1.897 174.452 176.300 0.082 0.000 1.104 199 D CA -2.488 51.569 54.000 0.096 0.000 0.840 199 D CB 1.677 42.511 40.800 0.058 0.000 1.100 199 D HN 0.092 nan 8.370 nan 0.000 0.477 200 P HA -0.230 nan 4.420 nan 0.000 0.218 200 P C 1.113 178.402 177.300 -0.018 0.000 1.150 200 P CA 1.203 64.318 63.100 0.026 0.000 0.841 200 P CB 0.174 31.889 31.700 0.026 0.000 0.784 201 Q N -0.457 119.348 119.800 0.008 0.000 2.291 201 Q HA -0.187 4.156 4.340 0.004 0.000 0.206 201 Q C 0.902 176.901 176.000 -0.002 0.000 0.976 201 Q CA 1.338 57.149 55.803 0.012 0.000 0.875 201 Q CB -0.296 28.471 28.738 0.049 0.000 0.927 201 Q HN 0.294 nan 8.270 nan 0.000 0.450 202 D N 0.121 120.523 120.400 0.002 0.000 2.339 202 D HA 0.028 4.671 4.640 0.004 0.000 0.217 202 D C -0.184 176.033 176.300 -0.139 0.000 1.050 202 D CA 0.252 54.286 54.000 0.057 0.000 0.856 202 D CB 0.395 41.262 40.800 0.112 0.000 0.922 202 D HN 0.095 nan 8.370 nan 0.000 0.518 203 T N 0.672 115.032 114.554 -0.322 0.000 2.851 203 T HA 0.258 4.610 4.350 0.004 0.000 0.298 203 T C -0.311 174.021 174.700 -0.613 0.000 0.977 203 T CA 0.207 62.133 62.100 -0.289 0.000 1.126 203 T CB 0.681 69.460 68.868 -0.150 0.000 0.916 203 T HN 0.115 nan 8.240 nan 0.000 0.529 204 H N 0.509 119.619 119.070 0.066 0.000 3.012 204 H HA 0.309 4.867 4.556 0.004 0.000 0.367 204 H C -0.685 174.679 175.328 0.060 0.000 1.211 204 H CA -1.086 55.001 56.048 0.064 0.000 1.139 204 H CB 1.014 30.819 29.762 0.072 0.000 1.838 204 H HN 0.276 nan 8.280 nan 0.000 0.550 205 Q N 1.819 121.732 119.800 0.188 0.000 2.271 205 Q HA 0.306 4.648 4.340 0.004 0.000 0.273 205 Q C -0.364 175.695 176.000 0.099 0.000 1.051 205 Q CA -0.027 55.847 55.803 0.119 0.000 0.901 205 Q CB 0.866 29.662 28.738 0.096 0.000 1.174 205 Q HN 0.771 nan 8.270 nan 0.000 0.385 206 S N 2.029 117.776 115.700 0.078 0.000 2.671 206 S HA 0.636 5.109 4.470 0.004 0.000 0.277 206 S C -0.466 174.133 174.600 -0.001 0.000 1.165 206 S CA -1.186 57.028 58.200 0.024 0.000 0.822 206 S CB 1.651 64.861 63.200 0.016 0.000 1.150 206 S HN 0.490 nan 8.310 nan 0.000 0.479 207 R N 0.119 120.547 120.500 -0.121 0.000 2.438 207 R HA 0.458 4.800 4.340 0.004 0.000 0.287 207 R C -1.357 174.838 176.300 -0.176 0.000 1.077 207 R CA -0.107 55.843 56.100 -0.249 0.000 1.034 207 R CB 0.319 30.176 30.300 -0.738 0.000 0.993 207 R HN 0.586 nan 8.270 nan 0.000 0.459 208 F N 3.354 123.188 119.950 -0.194 0.000 2.460 208 F HA 0.296 4.825 4.527 0.004 0.000 0.341 208 F C -1.181 174.585 175.800 -0.055 0.000 1.130 208 F CA -1.061 56.899 58.000 -0.067 0.000 0.962 208 F CB 0.865 39.868 39.000 0.005 0.000 1.171 208 F HN 0.393 nan 8.300 nan 0.000 0.436 209 Y N 7.249 127.432 120.300 -0.195 0.000 2.504 209 Y HA 0.224 4.777 4.550 0.004 0.000 0.351 209 Y C 1.182 177.151 175.900 0.115 0.000 0.988 209 Y CA -0.339 57.785 58.100 0.041 0.000 1.239 209 Y CB 0.801 39.231 38.460 -0.050 0.000 1.128 209 Y HN 0.605 nan 8.280 nan 0.000 0.525 210 L N 1.877 123.348 121.223 0.413 0.000 2.131 210 L HA -0.116 4.226 4.340 0.004 0.000 0.210 210 L C 0.746 177.759 176.870 0.238 0.000 1.092 210 L CA 1.127 56.174 54.840 0.346 0.000 0.759 210 L CB -0.360 41.840 42.059 0.235 0.000 0.903 210 L HN 0.694 nan 8.230 nan 0.000 0.435 211 S N -3.364 112.480 115.700 0.240 0.000 2.636 211 S HA 0.245 4.718 4.470 0.004 0.000 0.266 211 S C 0.256 174.972 174.600 0.192 0.000 1.147 211 S CA -0.989 57.308 58.200 0.162 0.000 0.815 211 S CB 1.574 64.845 63.200 0.117 0.000 1.119 211 S HN -0.100 nan 8.310 nan 0.000 0.470 212 K N 0.844 121.299 120.400 0.092 0.000 2.077 212 K HA -0.132 4.191 4.320 0.004 0.000 0.213 212 K C 0.827 177.539 176.600 0.185 0.000 1.051 212 K CA 1.780 58.096 56.287 0.049 0.000 0.929 212 K CB -0.347 32.158 32.500 0.008 0.000 0.715 212 K HN 0.537 nan 8.250 nan 0.000 0.451 213 K N 0.365 120.887 120.400 0.203 0.000 2.514 213 K HA 0.135 4.457 4.320 0.004 0.000 0.207 213 K C -0.247 176.463 176.600 0.183 0.000 1.035 213 K CA -0.073 56.364 56.287 0.249 0.000 1.113 213 K CB 0.788 33.362 32.500 0.124 0.000 0.846 213 K HN -0.074 nan 8.250 nan 0.000 0.491 214 K N 1.421 121.982 120.400 0.269 0.000 2.545 214 K HA 0.230 4.553 4.320 0.004 0.000 0.252 214 K C -1.807 174.971 176.600 0.296 0.000 0.948 214 K CA -0.695 55.666 56.287 0.123 0.000 0.827 214 K CB 0.934 33.491 32.500 0.096 0.000 1.128 214 K HN 0.069 nan 8.250 nan 0.000 0.429 215 W N 2.094 123.419 121.300 0.043 0.000 3.029 215 W HA 0.723 5.385 4.660 0.004 0.000 0.339 215 W C -1.828 174.660 176.519 -0.051 0.000 1.198 215 W CA -1.037 56.256 57.345 -0.086 0.000 1.148 215 W CB 0.689 29.867 29.460 -0.470 0.000 1.451 215 W HN 0.126 nan 8.180 nan 0.000 0.564 216 V N 2.617 122.692 119.914 0.268 0.000 3.159 216 V HA 0.549 4.671 4.120 0.004 0.000 0.308 216 V C -0.944 175.262 176.094 0.187 0.000 1.190 216 V CA -1.335 61.067 62.300 0.170 0.000 1.037 216 V CB 2.581 34.468 31.823 0.108 0.000 1.060 216 V HN 0.634 nan 8.190 nan 0.000 0.437 217 M N 4.541 124.221 119.600 0.133 0.000 2.157 217 M HA 0.604 5.086 4.480 0.004 0.000 0.354 217 M C -0.588 175.766 176.300 0.090 0.000 1.170 217 M CA -0.346 55.019 55.300 0.109 0.000 1.060 217 M CB 0.832 33.488 32.600 0.095 0.000 1.615 217 M HN 0.663 nan 8.290 nan 0.000 0.460 218 V N 2.501 122.474 119.914 0.098 0.000 3.114 218 V HA 0.746 4.868 4.120 0.004 0.000 0.308 218 V C -2.950 173.202 176.094 0.096 0.000 1.168 218 V CA -2.339 60.013 62.300 0.087 0.000 1.015 218 V CB 2.451 34.318 31.823 0.074 0.000 1.050 218 V HN 0.588 nan 8.190 nan 0.000 0.433 219 P HA 0.371 nan 4.420 nan 0.000 0.269 219 P C -0.785 176.560 177.300 0.076 0.000 1.252 219 P CA 0.210 63.354 63.100 0.074 0.000 0.780 219 P CB 0.306 32.046 31.700 0.066 0.000 0.829 220 M N 5.425 125.079 119.600 0.091 0.000 2.088 220 M HA 0.334 4.817 4.480 0.004 0.000 0.346 220 M C -0.439 175.889 176.300 0.047 0.000 1.111 220 M CA -0.295 55.065 55.300 0.100 0.000 1.017 220 M CB 0.432 33.131 32.600 0.166 0.000 1.568 220 M HN 0.230 nan 8.290 nan 0.000 0.445 221 M N 1.939 121.476 119.600 -0.105 0.000 2.228 221 M HA 0.430 4.913 4.480 0.004 0.000 0.326 221 M C -0.103 176.094 176.300 -0.172 0.000 1.122 221 M CA -0.042 55.093 55.300 -0.275 0.000 1.161 221 M CB 0.943 33.031 32.600 -0.853 0.000 1.437 221 M HN 0.691 nan 8.290 nan 0.000 0.465 222 S N 1.089 116.759 115.700 -0.051 0.000 2.697 222 S HA 0.888 5.360 4.470 0.004 0.000 0.289 222 S C -1.052 173.488 174.600 -0.100 0.000 1.149 222 S CA -0.931 57.150 58.200 -0.198 0.000 0.850 222 S CB 2.173 65.189 63.200 -0.307 0.000 1.151 222 S HN 0.639 nan 8.310 nan 0.000 0.491 223 L N 1.575 122.496 121.223 -0.504 0.000 2.643 223 L HA 0.418 4.761 4.340 0.004 0.000 0.257 223 L C -1.732 174.755 176.870 -0.638 0.000 0.922 223 L CA -0.667 53.880 54.840 -0.487 0.000 0.909 223 L CB 2.111 43.930 42.059 -0.399 0.000 1.424 223 L HN 0.677 nan 8.230 nan 0.000 0.422 224 H N 1.668 120.657 119.070 -0.135 0.000 2.569 224 H HA 0.473 5.032 4.556 0.004 0.000 0.357 224 H C -0.823 174.498 175.328 -0.012 0.000 1.153 224 H CA -0.779 55.214 56.048 -0.091 0.000 1.193 224 H CB 1.590 31.231 29.762 -0.202 0.000 1.602 224 H HN 0.535 nan 8.280 nan 0.000 0.523 225 H N 0.145 119.253 119.070 0.063 0.000 3.023 225 H HA -0.156 4.402 4.556 0.004 0.000 0.265 225 H C -0.506 174.812 175.328 -0.017 0.000 0.715 225 H CA 0.811 56.867 56.048 0.014 0.000 0.826 225 H CB -1.180 28.593 29.762 0.018 0.000 1.431 225 H HN 0.619 nan 8.280 nan 0.000 0.280 226 T N 4.050 118.627 114.554 0.039 0.000 3.829 226 T HA 0.534 4.887 4.350 0.004 0.000 0.332 226 T C 0.304 175.079 174.700 0.125 0.000 0.845 226 T CA -0.505 61.661 62.100 0.110 0.000 1.010 226 T CB 0.415 69.380 68.868 0.162 0.000 1.051 226 T HN 0.690 nan 8.240 nan 0.000 0.465 227 I N -0.137 120.439 120.570 0.010 0.000 2.969 227 I HA 0.789 4.961 4.170 0.004 0.000 0.307 227 I C -3.160 172.757 176.117 -0.334 0.000 1.149 227 I CA -3.467 57.737 61.300 -0.160 0.000 1.008 227 I CB 2.346 40.284 38.000 -0.103 0.000 1.232 227 I HN 0.143 nan 8.210 nan 0.000 0.435 228 P HA 0.162 nan 4.420 nan 0.000 0.268 228 P C -1.742 175.523 177.300 -0.059 0.000 1.205 228 P CA 0.544 63.375 63.100 -0.449 0.000 0.771 228 P CB 0.112 31.556 31.700 -0.427 0.000 0.858 229 Y N 3.538 123.775 120.300 -0.106 0.000 2.571 229 Y HA 0.693 5.245 4.550 0.003 0.000 0.341 229 Y C -1.885 174.102 175.900 0.145 0.000 1.076 229 Y CA -1.166 56.933 58.100 -0.001 0.000 1.029 229 Y CB 1.578 40.033 38.460 -0.009 0.000 1.308 229 Y HN 0.267 nan 8.280 nan 0.000 0.461 230 F N 5.899 125.513 119.950 -0.561 0.000 2.749 230 F HA 0.409 4.939 4.527 0.005 0.000 0.339 230 F C -1.906 173.601 175.800 -0.488 0.000 1.211 230 F CA -0.865 56.939 58.000 -0.327 0.000 1.099 230 F CB 0.906 39.828 39.000 -0.129 0.000 1.359 230 F HN 0.517 nan 8.300 nan 0.000 0.549 231 R N 4.346 124.418 120.500 -0.713 0.000 2.198 231 R HA 0.222 4.565 4.340 0.004 0.000 0.339 231 R C -1.136 174.634 176.300 -0.883 0.000 1.020 231 R CA -0.247 55.494 56.100 -0.597 0.000 0.864 231 R CB 0.705 30.870 30.300 -0.224 0.000 1.105 231 R HN 0.722 nan 8.270 nan 0.000 0.463 232 D N 3.778 123.740 120.400 -0.730 0.000 2.411 232 D HA 0.051 4.694 4.640 0.004 0.000 0.225 232 D C 0.602 176.770 176.300 -0.221 0.000 1.156 232 D CA -0.087 53.597 54.000 -0.527 0.000 0.874 232 D CB 0.926 41.717 40.800 -0.014 0.000 1.034 232 D HN 0.414 nan 8.370 nan 0.000 0.502 233 E N 2.691 122.777 120.200 -0.190 0.000 2.072 233 E HA -0.170 4.183 4.350 0.004 0.000 0.190 233 E C 1.272 177.851 176.600 -0.034 0.000 0.982 233 E CA 0.658 57.005 56.400 -0.088 0.000 0.803 233 E CB 0.198 29.860 29.700 -0.062 0.000 0.755 233 E HN 0.563 nan 8.360 nan 0.000 0.453 234 E N 1.375 121.569 120.200 -0.009 0.000 2.021 234 E HA -0.144 4.208 4.350 0.004 0.000 0.200 234 E C 1.932 178.541 176.600 0.015 0.000 1.015 234 E CA 1.237 57.643 56.400 0.010 0.000 0.824 234 E CB -0.271 29.443 29.700 0.024 0.000 0.762 234 E HN 0.182 nan 8.360 nan 0.000 0.454 235 L N -0.030 121.218 121.223 0.042 0.000 2.599 235 L HA 0.208 4.550 4.340 0.004 0.000 0.230 235 L C 0.222 177.122 176.870 0.051 0.000 1.141 235 L CA 0.172 55.047 54.840 0.058 0.000 0.877 235 L CB -0.373 41.754 42.059 0.113 0.000 1.009 235 L HN -0.052 nan 8.230 nan 0.000 0.447 236 S N 0.855 116.564 115.700 0.015 0.000 3.527 236 S HA -0.152 4.320 4.470 0.004 0.000 0.409 236 S C -0.058 174.534 174.600 -0.013 0.000 0.900 236 S CA 0.649 58.842 58.200 -0.012 0.000 1.320 236 S CB -1.420 61.773 63.200 -0.011 0.000 0.915 236 S HN 0.749 nan 8.310 nan 0.000 0.575 237 C N -0.642 118.634 119.300 -0.041 0.000 3.302 237 C HA 0.751 5.213 4.460 0.004 0.000 0.347 237 C C -0.233 174.650 174.990 -0.178 0.000 1.218 237 C CA -0.834 58.140 59.018 -0.073 0.000 1.234 237 C CB 1.400 29.129 27.740 -0.019 0.000 1.551 237 C HN 0.512 nan 8.230 nan 0.000 0.501 238 T N 2.224 116.650 114.554 -0.214 0.000 2.771 238 T HA 0.608 4.960 4.350 0.004 0.000 0.281 238 T C 0.019 174.501 174.700 -0.363 0.000 0.982 238 T CA -0.328 61.574 62.100 -0.331 0.000 0.978 238 T CB 1.250 69.961 68.868 -0.263 0.000 0.930 238 T HN 0.776 nan 8.240 nan 0.000 0.447 239 V N 3.932 123.572 119.914 -0.457 0.000 2.539 239 V HA 0.670 4.793 4.120 0.004 0.000 0.292 239 V C -0.001 175.920 176.094 -0.288 0.000 1.045 239 V CA -0.585 61.461 62.300 -0.422 0.000 0.945 239 V CB 1.650 33.149 31.823 -0.541 0.000 0.993 239 V HN 0.677 nan 8.190 nan 0.000 0.464 240 V N 3.126 122.961 119.914 -0.132 0.000 3.049 240 V HA 0.534 4.657 4.120 0.004 0.000 0.309 240 V C -0.715 175.403 176.094 0.039 0.000 1.148 240 V CA -0.617 61.670 62.300 -0.022 0.000 0.990 240 V CB 2.334 34.181 31.823 0.039 0.000 1.039 240 V HN 0.983 nan 8.190 nan 0.000 0.430 241 E N 3.133 123.340 120.200 0.012 0.000 2.234 241 E HA 0.642 4.994 4.350 0.004 0.000 0.266 241 E C -1.989 174.612 176.600 0.003 0.000 0.877 241 E CA -0.581 55.828 56.400 0.014 0.000 0.758 241 E CB 1.810 31.481 29.700 -0.048 0.000 1.170 241 E HN 0.593 nan 8.360 nan 0.000 0.415 242 L N 4.527 125.784 121.223 0.056 0.000 2.372 242 L HA 0.472 4.815 4.340 0.004 0.000 0.274 242 L C -0.344 176.531 176.870 0.007 0.000 0.988 242 L CA -0.895 53.939 54.840 -0.010 0.000 0.833 242 L CB 1.709 43.706 42.059 -0.103 0.000 1.236 242 L HN 0.400 nan 8.230 nan 0.000 0.410 243 K N 2.349 122.750 120.400 0.001 0.000 2.185 243 K HA 0.463 4.786 4.320 0.004 0.000 0.271 243 K C -1.155 175.459 176.600 0.023 0.000 1.013 243 K CA -0.499 55.794 56.287 0.011 0.000 0.943 243 K CB 0.968 33.511 32.500 0.071 0.000 0.998 243 K HN 0.205 nan 8.250 nan 0.000 0.468 244 Y N 0.123 120.569 120.300 0.244 0.000 2.403 244 Y HA 0.091 4.642 4.550 0.003 0.000 0.323 244 Y C 0.835 176.795 175.900 0.100 0.000 1.226 244 Y CA -1.024 57.166 58.100 0.150 0.000 1.235 244 Y CB 1.106 39.606 38.460 0.068 0.000 1.248 244 Y HN 0.570 nan 8.280 nan 0.000 0.489 245 T N 0.194 114.873 114.554 0.208 0.000 2.761 245 T HA 0.509 4.861 4.350 0.004 0.000 0.287 245 T C 0.417 175.179 174.700 0.104 0.000 0.931 245 T CA 0.222 62.396 62.100 0.122 0.000 1.164 245 T CB -0.587 68.326 68.868 0.075 0.000 0.876 245 T HN 1.253 nan 8.240 nan 0.000 0.534 246 G N 3.277 112.141 108.800 0.107 0.000 2.343 246 G HA2 -0.099 3.864 3.960 0.004 0.000 0.562 246 G HA3 -0.099 3.864 3.960 0.004 0.000 0.562 246 G C -0.633 174.339 174.900 0.121 0.000 1.269 246 G CA -1.096 44.059 45.100 0.092 0.000 1.011 246 G HN 0.670 nan 8.290 nan 0.000 0.498 247 N N 1.638 120.402 118.700 0.106 0.000 3.193 247 N HA 0.523 5.265 4.740 0.004 0.000 0.312 247 N C 0.264 175.863 175.510 0.148 0.000 1.261 247 N CA 1.047 54.162 53.050 0.108 0.000 1.208 247 N CB 0.248 38.779 38.487 0.073 0.000 1.471 247 N HN 1.351 nan 8.380 nan 0.000 0.548 248 A N -0.156 122.793 122.820 0.215 0.000 2.594 248 A HA 0.719 5.041 4.320 0.004 0.000 0.296 248 A C -0.671 177.149 177.584 0.393 0.000 1.061 248 A CA -0.673 51.541 52.037 0.295 0.000 0.689 248 A CB 1.026 20.285 19.000 0.431 0.000 1.280 248 A HN 0.267 nan 8.150 nan 0.000 0.406 249 S N -0.279 115.619 115.700 0.329 0.000 2.625 249 S HA 0.894 5.367 4.470 0.004 0.000 0.271 249 S C -0.587 174.118 174.600 0.175 0.000 1.161 249 S CA -0.197 58.125 58.200 0.204 0.000 0.820 249 S CB 1.495 64.746 63.200 0.086 0.000 1.137 249 S HN 2.369 nan 8.310 nan 0.000 0.470 250 A N 1.136 123.979 122.820 0.038 0.000 2.304 250 A HA 0.743 5.066 4.320 0.004 0.000 0.314 250 A C -0.892 176.576 177.584 -0.193 0.000 1.187 250 A CA -0.639 51.361 52.037 -0.061 0.000 0.810 250 A CB 0.316 19.314 19.000 -0.004 0.000 1.183 250 A HN 0.798 nan 8.150 nan 0.000 0.487 251 L N 2.820 123.895 121.223 -0.247 0.000 2.264 251 L HA 0.483 4.825 4.340 0.004 0.000 0.289 251 L C -1.163 175.523 176.870 -0.306 0.000 1.044 251 L CA -0.155 54.577 54.840 -0.179 0.000 0.807 251 L CB 0.758 42.761 42.059 -0.093 0.000 1.192 251 L HN 0.669 nan 8.230 nan 0.000 0.425 252 F N 4.386 124.307 119.950 -0.049 0.000 2.443 252 F HA 0.505 5.034 4.527 0.004 0.000 0.335 252 F C -0.122 175.578 175.800 -0.166 0.000 1.104 252 F CA -0.588 57.383 58.000 -0.049 0.000 1.013 252 F CB 1.543 40.545 39.000 0.005 0.000 1.136 252 F HN 0.151 nan 8.300 nan 0.000 0.470 253 I N 4.472 125.044 120.570 0.003 0.000 2.411 253 I HA 0.247 4.420 4.170 0.004 0.000 0.284 253 I C -0.975 175.110 176.117 -0.053 0.000 1.012 253 I CA -0.425 60.770 61.300 -0.175 0.000 1.119 253 I CB 1.567 39.369 38.000 -0.330 0.000 1.261 253 I HN 0.337 nan 8.210 nan 0.000 0.448 254 L N 9.699 130.884 121.223 -0.063 0.000 2.315 254 L HA 0.627 4.969 4.340 0.004 0.000 0.278 254 L C -2.378 174.468 176.870 -0.041 0.000 1.088 254 L CA -1.645 53.181 54.840 -0.025 0.000 0.899 254 L CB 0.073 42.117 42.059 -0.025 0.000 1.277 254 L HN 0.291 nan 8.230 nan 0.000 0.431 255 P HA 0.080 nan 4.420 nan 0.000 0.269 255 P C -0.692 176.598 177.300 -0.017 0.000 1.209 255 P CA -0.140 62.958 63.100 -0.002 0.000 0.776 255 P CB 0.485 32.203 31.700 0.031 0.000 0.876 256 D N 1.006 121.393 120.400 -0.021 0.000 2.362 256 D HA -0.009 4.633 4.640 0.004 0.000 0.238 256 D C 0.477 176.758 176.300 -0.032 0.000 1.212 256 D CA 0.226 54.206 54.000 -0.034 0.000 0.902 256 D CB 0.262 41.043 40.800 -0.033 0.000 1.180 256 D HN 0.287 nan 8.370 nan 0.000 0.445 257 Q N 1.155 120.925 119.800 -0.050 0.000 2.239 257 Q HA -0.036 4.307 4.340 0.004 0.000 0.286 257 Q C -0.386 175.595 176.000 -0.030 0.000 1.102 257 Q CA 0.786 56.557 55.803 -0.053 0.000 0.936 257 Q CB -0.149 28.539 28.738 -0.084 0.000 1.127 257 Q HN 0.322 nan 8.270 nan 0.000 0.380 258 D N 2.895 123.287 120.400 -0.013 0.000 3.070 258 D HA -0.156 4.487 4.640 0.004 0.000 0.210 258 D C -0.194 176.110 176.300 0.006 0.000 1.103 258 D CA 0.708 54.708 54.000 -0.000 0.000 0.980 258 D CB -0.418 40.379 40.800 -0.005 0.000 1.100 258 D HN 0.502 nan 8.370 nan 0.000 0.423 259 K N -0.307 120.097 120.400 0.008 0.000 2.372 259 K HA 0.275 4.598 4.320 0.004 0.000 0.200 259 K C 1.478 178.098 176.600 0.033 0.000 1.022 259 K CA -0.092 56.204 56.287 0.016 0.000 1.125 259 K CB 0.070 32.576 32.500 0.010 0.000 0.855 259 K HN 0.126 nan 8.250 nan 0.000 0.524 260 M N 1.126 120.750 119.600 0.040 0.000 2.086 260 M HA -0.118 4.364 4.480 0.004 0.000 0.261 260 M C 1.201 177.540 176.300 0.065 0.000 1.067 260 M CA 1.809 57.146 55.300 0.061 0.000 1.116 260 M CB -0.006 32.637 32.600 0.072 0.000 1.348 260 M HN 0.047 nan 8.290 nan 0.000 0.407 261 E N 0.314 120.543 120.200 0.048 0.000 2.049 261 E HA -0.256 4.097 4.350 0.004 0.000 0.198 261 E C 1.989 178.611 176.600 0.036 0.000 1.007 261 E CA 2.033 58.457 56.400 0.040 0.000 0.809 261 E CB -0.798 28.917 29.700 0.025 0.000 0.749 261 E HN 0.693 nan 8.360 nan 0.000 0.450 262 E N 0.706 120.924 120.200 0.030 0.000 2.038 262 E HA -0.146 4.207 4.350 0.004 0.000 0.195 262 E C 2.375 178.993 176.600 0.031 0.000 1.000 262 E CA 1.410 57.824 56.400 0.023 0.000 0.803 262 E CB -0.138 29.574 29.700 0.020 0.000 0.750 262 E HN 0.021 nan 8.360 nan 0.000 0.448 263 V N 1.854 121.801 119.914 0.055 0.000 2.252 263 V HA -0.304 3.818 4.120 0.004 0.000 0.249 263 V C 2.080 178.212 176.094 0.065 0.000 1.056 263 V CA 2.206 64.557 62.300 0.085 0.000 1.022 263 V CB -0.622 31.273 31.823 0.120 0.000 0.641 263 V HN 0.281 nan 8.190 nan 0.000 0.445 264 E N 0.383 120.633 120.200 0.084 0.000 2.209 264 E HA -0.191 4.161 4.350 0.004 0.000 0.196 264 E C 2.232 178.864 176.600 0.052 0.000 0.993 264 E CA 1.205 57.672 56.400 0.112 0.000 0.819 264 E CB -0.335 29.480 29.700 0.190 0.000 0.745 264 E HN 0.634 nan 8.360 nan 0.000 0.477 265 A N 0.996 123.830 122.820 0.023 0.000 2.015 265 A HA -0.079 4.243 4.320 0.004 0.000 0.219 265 A C 1.976 179.536 177.584 -0.040 0.000 1.163 265 A CA 0.905 52.941 52.037 -0.002 0.000 0.646 265 A CB -0.040 18.959 19.000 -0.002 0.000 0.806 265 A HN 0.106 nan 8.150 nan 0.000 0.448 266 M N -0.101 119.457 119.600 -0.070 0.000 2.453 266 M HA 0.260 4.742 4.480 0.004 0.000 0.239 266 M C -0.198 175.954 176.300 -0.247 0.000 1.151 266 M CA 0.285 55.505 55.300 -0.134 0.000 0.989 266 M CB -0.449 32.071 32.600 -0.135 0.000 1.548 266 M HN 0.227 nan 8.290 nan 0.000 0.479 267 L N 2.386 123.440 121.223 -0.281 0.000 2.505 267 L HA 0.174 4.517 4.340 0.004 0.000 0.279 267 L C -0.520 176.038 176.870 -0.519 0.000 1.211 267 L CA 0.170 54.641 54.840 -0.615 0.000 1.059 267 L CB -0.465 41.120 42.059 -0.791 0.000 1.340 267 L HN 0.168 nan 8.230 nan 0.000 0.447 268 L N 4.146 125.169 121.223 -0.334 0.000 2.354 268 L HA 0.402 4.745 4.340 0.004 0.000 0.269 268 L C -1.571 175.354 176.870 0.092 0.000 1.005 268 L CA -1.869 52.947 54.840 -0.040 0.000 0.819 268 L CB 1.920 43.940 42.059 -0.065 0.000 1.311 268 L HN 0.105 nan 8.230 nan 0.000 0.423 269 P HA -0.191 nan 4.420 nan 0.000 0.219 269 P C 0.611 177.959 177.300 0.081 0.000 1.144 269 P CA 1.245 64.471 63.100 0.210 0.000 0.806 269 P CB 0.354 32.128 31.700 0.122 0.000 0.771 270 E N -1.843 118.362 120.200 0.008 0.000 2.158 270 E HA -0.072 4.280 4.350 0.004 0.000 0.191 270 E C 1.918 178.439 176.600 -0.130 0.000 0.982 270 E CA 1.198 57.570 56.400 -0.047 0.000 0.823 270 E CB -1.147 28.521 29.700 -0.054 0.000 0.766 270 E HN 0.198 nan 8.360 nan 0.000 0.468 271 T N 1.447 115.864 114.554 -0.229 0.000 2.708 271 T HA -0.128 4.225 4.350 0.004 0.000 0.266 271 T C 1.731 176.145 174.700 -0.477 0.000 1.037 271 T CA 0.913 62.705 62.100 -0.514 0.000 1.146 271 T CB -0.315 68.106 68.868 -0.745 0.000 0.865 271 T HN 0.026 nan 8.240 nan 0.000 0.435 272 L N 1.665 122.794 121.223 -0.156 0.000 2.012 272 L HA -0.059 4.283 4.340 0.004 0.000 0.210 272 L C 2.359 179.303 176.870 0.123 0.000 1.073 272 L CA 1.910 56.838 54.840 0.148 0.000 0.748 272 L CB -0.619 41.634 42.059 0.323 0.000 0.891 272 L HN 0.134 nan 8.230 nan 0.000 0.431 273 K N -0.716 119.711 120.400 0.045 0.000 2.057 273 K HA -0.245 4.078 4.320 0.004 0.000 0.207 273 K C 2.427 179.029 176.600 0.003 0.000 1.049 273 K CA 1.545 57.850 56.287 0.030 0.000 0.931 273 K CB -0.211 32.295 32.500 0.009 0.000 0.714 273 K HN 0.318 nan 8.250 nan 0.000 0.440 274 R N -0.393 120.073 120.500 -0.057 0.000 2.081 274 R HA -0.157 4.185 4.340 0.004 0.000 0.235 274 R C 1.988 178.272 176.300 -0.026 0.000 1.131 274 R CA 1.630 57.681 56.100 -0.081 0.000 0.960 274 R CB -0.230 29.988 30.300 -0.136 0.000 0.856 274 R HN 0.318 nan 8.270 nan 0.000 0.436 275 W N 1.363 122.627 121.300 -0.060 0.000 2.354 275 W HA -0.105 4.557 4.660 0.003 0.000 0.315 275 W C 2.264 178.701 176.519 -0.138 0.000 1.206 275 W CA 0.926 58.229 57.345 -0.069 0.000 1.290 275 W CB -0.813 28.669 29.460 0.036 0.000 1.152 275 W HN 0.162 nan 8.180 nan 0.000 0.489 276 R N -0.134 120.476 120.500 0.184 0.000 2.091 276 R HA -0.154 4.188 4.340 0.004 0.000 0.238 276 R C 0.735 177.031 176.300 -0.006 0.000 1.136 276 R CA 1.528 57.670 56.100 0.071 0.000 0.959 276 R CB -0.998 29.346 30.300 0.074 0.000 0.856 276 R HN 0.062 nan 8.270 nan 0.000 0.437 277 D N 1.316 121.698 120.400 -0.031 0.000 2.644 277 D HA 0.141 4.783 4.640 0.004 0.000 0.252 277 D C -0.060 176.150 176.300 -0.150 0.000 1.254 277 D CA 0.162 54.122 54.000 -0.066 0.000 0.884 277 D CB -0.642 40.128 40.800 -0.051 0.000 1.034 277 D HN 0.097 nan 8.370 nan 0.000 0.473 278 L N 0.053 121.142 121.223 -0.223 0.000 2.277 278 L HA -0.303 4.039 4.340 0.004 0.000 0.426 278 L C 0.240 177.102 176.870 -0.012 0.000 1.004 278 L CA 1.051 55.851 54.840 -0.067 0.000 1.153 278 L CB -0.367 41.654 42.059 -0.065 0.000 0.484 278 L HN 0.199 nan 8.230 nan 0.000 0.512 279 E N 2.679 122.915 120.200 0.060 0.000 2.288 279 E HA 0.518 4.870 4.350 0.004 0.000 0.268 279 E C -0.928 175.736 176.600 0.106 0.000 0.885 279 E CA -1.046 55.427 56.400 0.122 0.000 0.767 279 E CB 1.682 31.474 29.700 0.154 0.000 1.220 279 E HN 0.207 nan 8.360 nan 0.000 0.427 280 F N 2.081 122.074 119.950 0.071 0.000 2.578 280 F HA 0.126 4.654 4.527 0.003 0.000 0.376 280 F C 0.925 176.747 175.800 0.037 0.000 1.085 280 F CA 0.693 58.726 58.000 0.054 0.000 1.260 280 F CB 0.447 39.464 39.000 0.029 0.000 1.095 280 F HN 0.143 nan 8.300 nan 0.000 0.573 281 R N 2.767 123.339 120.500 0.119 0.000 2.698 281 R HA 0.261 4.603 4.340 0.004 0.000 0.275 281 R C -1.381 174.907 176.300 -0.019 0.000 1.001 281 R CA -0.780 55.325 56.100 0.008 0.000 0.896 281 R CB 1.723 31.929 30.300 -0.158 0.000 1.218 281 R HN 0.718 nan 8.270 nan 0.000 0.462 282 E N 4.553 124.725 120.200 -0.045 0.000 2.046 282 E HA 0.221 4.573 4.350 0.004 0.000 0.279 282 E C -0.641 175.902 176.600 -0.095 0.000 0.989 282 E CA -0.382 55.992 56.400 -0.043 0.000 0.798 282 E CB 0.663 30.341 29.700 -0.038 0.000 1.086 282 E HN 0.405 nan 8.360 nan 0.000 0.399 283 I N 4.181 124.705 120.570 -0.077 0.000 2.325 283 I HA 0.136 4.308 4.170 0.004 0.000 0.291 283 I C 1.600 177.713 176.117 -0.006 0.000 1.019 283 I CA -0.240 61.014 61.300 -0.077 0.000 1.302 283 I CB 1.583 39.541 38.000 -0.070 0.000 1.401 283 I HN 0.763 nan 8.210 nan 0.000 0.485 284 G N 5.750 114.549 108.800 -0.002 0.000 2.476 284 G HA2 -0.164 3.799 3.960 0.004 0.000 0.218 284 G HA3 -0.164 3.799 3.960 0.004 0.000 0.218 284 G C 0.357 175.390 174.900 0.221 0.000 1.164 284 G CA 0.716 45.864 45.100 0.079 0.000 0.768 284 G HN 0.785 nan 8.290 nan 0.000 0.560 285 E N -1.702 118.578 120.200 0.133 0.000 2.381 285 E HA 0.530 4.883 4.350 0.004 0.000 0.286 285 E C -1.846 174.685 176.600 -0.115 0.000 0.960 285 E CA -0.885 55.538 56.400 0.038 0.000 0.793 285 E CB 1.158 30.998 29.700 0.233 0.000 1.225 285 E HN 0.170 nan 8.360 nan 0.000 0.420 286 L N 2.506 123.506 121.223 -0.372 0.000 2.354 286 L HA 0.663 5.006 4.340 0.004 0.000 0.269 286 L C -1.893 174.658 176.870 -0.532 0.000 1.005 286 L CA -0.771 53.914 54.840 -0.258 0.000 0.819 286 L CB 1.538 43.506 42.059 -0.152 0.000 1.311 286 L HN 0.637 nan 8.230 nan 0.000 0.423 287 Y N 4.763 125.045 120.300 -0.030 0.000 2.361 287 Y HA 0.672 5.225 4.550 0.004 0.000 0.337 287 Y C -0.834 175.013 175.900 -0.089 0.000 0.965 287 Y CA -0.666 57.410 58.100 -0.040 0.000 1.091 287 Y CB 2.073 40.524 38.460 -0.016 0.000 1.182 287 Y HN 0.450 nan 8.280 nan 0.000 0.450 288 L N 6.030 127.229 121.223 -0.041 0.000 2.436 288 L HA 0.735 5.077 4.340 0.004 0.000 0.268 288 L C -3.010 173.816 176.870 -0.073 0.000 0.974 288 L CA -2.349 52.418 54.840 -0.122 0.000 0.826 288 L CB 2.479 44.351 42.059 -0.312 0.000 1.291 288 L HN 0.263 nan 8.230 nan 0.000 0.406 289 P HA 0.192 nan 4.420 nan 0.000 0.276 289 P C -1.570 175.845 177.300 0.191 0.000 1.235 289 P CA -0.313 62.888 63.100 0.168 0.000 0.772 289 P CB 0.556 32.403 31.700 0.246 0.000 0.871 290 K N 4.917 125.359 120.400 0.069 0.000 2.322 290 K HA 0.472 4.795 4.320 0.004 0.000 0.283 290 K C -0.794 175.841 176.600 0.059 0.000 1.042 290 K CA -0.144 56.126 56.287 -0.029 0.000 0.958 290 K CB -0.062 32.464 32.500 0.042 0.000 0.984 290 K HN 0.441 nan 8.250 nan 0.000 0.473 291 F N -0.220 119.612 119.950 -0.198 0.000 2.773 291 F HA 0.506 5.036 4.527 0.004 0.000 0.314 291 F C -1.509 174.135 175.800 -0.259 0.000 1.160 291 F CA -1.066 56.843 58.000 -0.151 0.000 0.920 291 F CB 1.397 40.342 39.000 -0.092 0.000 1.323 291 F HN 0.331 nan 8.300 nan 0.000 0.457 292 S N 1.952 117.745 115.700 0.155 0.000 2.668 292 S HA 0.800 5.272 4.470 0.004 0.000 0.277 292 S C -1.256 173.475 174.600 0.220 0.000 1.170 292 S CA -0.570 57.691 58.200 0.102 0.000 0.994 292 S CB 0.739 64.012 63.200 0.122 0.000 1.051 292 S HN 1.098 nan 8.310 nan 0.000 0.484 293 I N 1.666 122.376 120.570 0.233 0.000 2.608 293 I HA 0.855 5.027 4.170 0.004 0.000 0.295 293 I C -0.732 175.464 176.117 0.131 0.000 1.049 293 I CA -0.674 60.730 61.300 0.172 0.000 1.063 293 I CB 2.217 40.323 38.000 0.176 0.000 1.248 293 I HN 0.542 nan 8.210 nan 0.000 0.424 294 S N 5.618 121.370 115.700 0.087 0.000 2.776 294 S HA 0.622 5.094 4.470 0.004 0.000 0.284 294 S C -0.983 173.622 174.600 0.008 0.000 1.160 294 S CA -0.730 57.504 58.200 0.057 0.000 1.051 294 S CB 1.102 64.328 63.200 0.044 0.000 1.037 294 S HN 0.706 nan 8.310 nan 0.000 0.485 295 R N 2.887 123.377 120.500 -0.017 0.000 2.750 295 R HA 0.581 4.923 4.340 0.004 0.000 0.281 295 R C -1.464 174.620 176.300 -0.360 0.000 0.972 295 R CA -0.625 55.364 56.100 -0.185 0.000 0.912 295 R CB 1.601 31.814 30.300 -0.144 0.000 1.187 295 R HN 0.911 nan 8.270 nan 0.000 0.464 296 D N -0.227 119.832 120.400 -0.569 0.000 2.527 296 D HA 0.588 5.231 4.640 0.004 0.000 0.233 296 D C -0.964 174.927 176.300 -0.682 0.000 1.063 296 D CA -0.472 53.246 54.000 -0.470 0.000 0.880 296 D CB 1.114 41.809 40.800 -0.174 0.000 1.457 296 D HN 0.331 nan 8.370 nan 0.000 0.475 297 Y N -0.843 119.517 120.300 0.101 0.000 2.644 297 Y HA 0.473 5.025 4.550 0.004 0.000 0.338 297 Y C -0.322 175.634 175.900 0.094 0.000 1.119 297 Y CA -1.286 56.865 58.100 0.086 0.000 1.060 297 Y CB 1.854 40.367 38.460 0.089 0.000 1.294 297 Y HN 0.493 nan 8.280 nan 0.000 0.472 298 N N 1.668 120.515 118.700 0.244 0.000 2.569 298 N HA 0.229 4.971 4.740 0.004 0.000 0.254 298 N C -0.644 174.943 175.510 0.129 0.000 1.004 298 N CA -0.166 52.979 53.050 0.158 0.000 0.904 298 N CB 0.957 39.503 38.487 0.099 0.000 1.165 298 N HN 0.836 nan 8.380 nan 0.000 0.513 299 L N 2.428 123.730 121.223 0.133 0.000 2.610 299 L HA 0.032 4.374 4.340 0.004 0.000 0.232 299 L C 1.592 178.489 176.870 0.044 0.000 1.149 299 L CA -0.111 54.772 54.840 0.072 0.000 0.872 299 L CB -0.363 41.747 42.059 0.086 0.000 0.992 299 L HN 0.422 nan 8.230 nan 0.000 0.447 300 N N 1.258 119.982 118.700 0.040 0.000 2.058 300 N HA -0.255 4.487 4.740 0.004 0.000 0.200 300 N C 1.357 176.736 175.510 -0.219 0.000 1.033 300 N CA 2.130 55.118 53.050 -0.104 0.000 0.880 300 N CB -0.372 38.047 38.487 -0.114 0.000 1.069 300 N HN 0.306 nan 8.380 nan 0.000 0.461 301 D N 0.109 120.423 120.400 -0.144 0.000 2.106 301 D HA -0.098 4.544 4.640 0.004 0.000 0.191 301 D C 2.065 178.297 176.300 -0.113 0.000 0.997 301 D CA 0.908 54.828 54.000 -0.134 0.000 0.834 301 D CB -0.346 40.402 40.800 -0.087 0.000 0.956 301 D HN 0.330 nan 8.370 nan 0.000 0.448 302 I N 0.271 120.787 120.570 -0.091 0.000 2.179 302 I HA -0.218 3.955 4.170 0.004 0.000 0.242 302 I C 2.362 178.444 176.117 -0.059 0.000 1.088 302 I CA 0.761 62.004 61.300 -0.095 0.000 1.357 302 I CB -0.306 37.613 38.000 -0.135 0.000 1.051 302 I HN 0.038 nan 8.210 nan 0.000 0.409 303 L N 0.371 121.586 121.223 -0.014 0.000 2.079 303 L HA -0.228 4.115 4.340 0.004 0.000 0.210 303 L C 2.553 179.450 176.870 0.044 0.000 1.081 303 L CA 1.391 56.276 54.840 0.076 0.000 0.752 303 L CB -0.456 41.727 42.059 0.205 0.000 0.896 303 L HN 0.324 nan 8.230 nan 0.000 0.433 304 L N -0.924 120.251 121.223 -0.081 0.000 2.201 304 L HA -0.174 4.169 4.340 0.004 0.000 0.212 304 L C 2.643 179.485 176.870 -0.046 0.000 1.105 304 L CA 0.726 55.502 54.840 -0.105 0.000 0.775 304 L CB -0.291 41.623 42.059 -0.242 0.000 0.913 304 L HN 0.337 nan 8.230 nan 0.000 0.440 305 Q N -0.355 119.416 119.800 -0.048 0.000 2.331 305 Q HA 0.012 4.355 4.340 0.004 0.000 0.203 305 Q C 2.148 178.141 176.000 -0.011 0.000 0.944 305 Q CA 0.879 56.661 55.803 -0.036 0.000 0.892 305 Q CB 0.206 28.912 28.738 -0.053 0.000 0.983 305 Q HN 0.534 nan 8.270 nan 0.000 0.482 306 L N -0.871 120.357 121.223 0.008 0.000 2.554 306 L HA 0.088 4.430 4.340 0.004 0.000 0.226 306 L C 1.102 178.012 176.870 0.067 0.000 1.137 306 L CA 0.698 55.562 54.840 0.040 0.000 0.863 306 L CB -0.025 42.078 42.059 0.073 0.000 0.985 306 L HN 0.349 nan 8.230 nan 0.000 0.451 307 G N 0.456 109.293 108.800 0.061 0.000 2.184 307 G HA2 -0.219 3.743 3.960 0.004 0.000 0.206 307 G HA3 -0.219 3.743 3.960 0.004 0.000 0.206 307 G C 0.221 175.183 174.900 0.103 0.000 0.995 307 G CA -0.512 44.630 45.100 0.071 0.000 0.651 307 G HN 0.237 nan 8.290 nan 0.000 0.511 308 I N 1.673 122.330 120.570 0.144 0.000 2.224 308 I HA 0.309 4.482 4.170 0.004 0.000 0.293 308 I C 1.134 177.442 176.117 0.317 0.000 1.155 308 I CA -0.115 61.316 61.300 0.218 0.000 1.297 308 I CB 0.359 38.518 38.000 0.265 0.000 1.487 308 I HN 0.228 nan 8.210 nan 0.000 0.564 309 E N 2.709 123.044 120.200 0.225 0.000 2.228 309 E HA -0.073 4.280 4.350 0.004 0.000 0.197 309 E C 1.590 178.340 176.600 0.251 0.000 0.909 309 E CA 0.183 56.719 56.400 0.226 0.000 0.911 309 E CB 0.313 30.071 29.700 0.097 0.000 0.887 309 E HN 0.542 nan 8.360 nan 0.000 0.481 310 E N 1.389 121.678 120.200 0.148 0.000 2.153 310 E HA -0.153 4.200 4.350 0.004 0.000 0.194 310 E C 1.854 178.492 176.600 0.063 0.000 0.988 310 E CA 1.121 57.576 56.400 0.093 0.000 0.811 310 E CB -0.025 29.708 29.700 0.055 0.000 0.746 310 E HN 0.239 nan 8.360 nan 0.000 0.466 311 A N -0.566 122.266 122.820 0.020 0.000 2.178 311 A HA -0.113 4.209 4.320 0.004 0.000 0.218 311 A C 1.428 178.853 177.584 -0.264 0.000 1.157 311 A CA 0.842 52.782 52.037 -0.161 0.000 0.689 311 A CB -0.507 18.320 19.000 -0.289 0.000 0.787 311 A HN 0.338 nan 8.150 nan 0.000 0.465 312 F N -0.032 119.914 119.950 -0.007 0.000 2.749 312 F HA 0.104 4.634 4.527 0.004 0.000 0.300 312 F C 1.629 177.422 175.800 -0.011 0.000 1.103 312 F CA 0.778 58.773 58.000 -0.009 0.000 1.342 312 F CB 0.092 39.090 39.000 -0.003 0.000 1.098 312 F HN 0.203 nan 8.300 nan 0.000 0.586 313 T N -3.913 110.725 114.554 0.139 0.000 2.889 313 T HA 0.262 4.614 4.350 0.004 0.000 0.278 313 T C 1.360 176.079 174.700 0.032 0.000 0.995 313 T CA -0.266 61.881 62.100 0.078 0.000 0.966 313 T CB 1.247 70.155 68.868 0.067 0.000 1.237 313 T HN -0.114 nan 8.240 nan 0.000 0.591 314 S N 0.007 115.719 115.700 0.021 0.000 2.402 314 S HA -0.040 4.432 4.470 0.004 0.000 0.229 314 S C 1.715 176.314 174.600 -0.001 0.000 1.021 314 S CA 0.720 58.922 58.200 0.004 0.000 0.974 314 S CB -0.398 62.804 63.200 0.003 0.000 0.800 314 S HN 0.623 nan 8.310 nan 0.000 0.484 315 K N 1.681 122.086 120.400 0.008 0.000 2.574 315 K HA 0.140 4.463 4.320 0.004 0.000 0.193 315 K C 0.582 177.183 176.600 0.001 0.000 1.035 315 K CA 0.122 56.413 56.287 0.006 0.000 0.982 315 K CB -0.250 32.259 32.500 0.015 0.000 0.795 315 K HN 0.336 nan 8.250 nan 0.000 0.491 316 A N 2.301 125.117 122.820 -0.007 0.000 2.524 316 A HA -0.040 4.282 4.320 0.004 0.000 0.250 316 A C -0.208 177.359 177.584 -0.029 0.000 1.078 316 A CA 0.036 52.059 52.037 -0.024 0.000 0.761 316 A CB 0.139 19.108 19.000 -0.052 0.000 1.012 316 A HN 0.098 nan 8.150 nan 0.000 0.500 317 D N 3.164 123.554 120.400 -0.017 0.000 2.472 317 D HA 0.384 5.027 4.640 0.004 0.000 0.234 317 D C -0.284 176.021 176.300 0.008 0.000 1.088 317 D CA -0.096 53.901 54.000 -0.005 0.000 0.882 317 D CB 0.587 41.401 40.800 0.024 0.000 1.037 317 D HN 0.471 nan 8.370 nan 0.000 0.520 318 L N 3.032 124.237 121.223 -0.029 0.000 3.141 318 L HA 0.057 4.400 4.340 0.004 0.000 0.267 318 L C 1.898 178.743 176.870 -0.041 0.000 1.281 318 L CA -0.157 54.653 54.840 -0.049 0.000 1.037 318 L CB 0.334 42.315 42.059 -0.130 0.000 1.407 318 L HN 0.259 nan 8.230 nan 0.000 0.566 319 S N -1.156 114.553 115.700 0.016 0.000 2.528 319 S HA -0.136 4.337 4.470 0.004 0.000 0.244 319 S C 1.857 176.477 174.600 0.032 0.000 0.982 319 S CA 1.038 59.205 58.200 -0.054 0.000 0.953 319 S CB -0.359 62.708 63.200 -0.222 0.000 0.754 319 S HN 0.530 nan 8.310 nan 0.000 0.529 320 G N 1.291 110.209 108.800 0.196 0.000 2.572 320 G HA2 0.146 4.108 3.960 0.004 0.000 0.216 320 G HA3 0.146 4.108 3.960 0.004 0.000 0.216 320 G C 1.239 176.044 174.900 -0.159 0.000 1.133 320 G CA 0.505 45.694 45.100 0.148 0.000 0.791 320 G HN 0.602 nan 8.290 nan 0.000 0.538 321 I N 0.987 121.334 120.570 -0.373 0.000 2.296 321 I HA -0.032 4.140 4.170 0.004 0.000 0.242 321 I C 2.677 178.648 176.117 -0.243 0.000 1.087 321 I CA 1.758 62.681 61.300 -0.629 0.000 1.393 321 I CB -0.176 37.423 38.000 -0.668 0.000 1.093 321 I HN 0.242 nan 8.210 nan 0.000 0.421 322 T N -3.083 111.380 114.554 -0.152 0.000 3.003 322 T HA 0.471 4.824 4.350 0.004 0.000 0.261 322 T C 1.382 176.053 174.700 -0.049 0.000 1.003 322 T CA 0.393 62.448 62.100 -0.075 0.000 0.917 322 T CB 1.112 69.937 68.868 -0.072 0.000 1.084 322 T HN 0.507 nan 8.240 nan 0.000 0.522 323 G N 1.938 110.706 108.800 -0.054 0.000 2.579 323 G HA2 -0.101 3.862 3.960 0.004 0.000 0.222 323 G HA3 -0.101 3.862 3.960 0.004 0.000 0.222 323 G C 0.444 175.301 174.900 -0.071 0.000 1.201 323 G CA -0.147 44.923 45.100 -0.050 0.000 0.710 323 G HN 1.236 nan 8.290 nan 0.000 0.516 324 A N 0.465 123.248 122.820 -0.062 0.000 2.302 324 A HA 0.743 5.066 4.320 0.004 0.000 0.285 324 A C 0.716 178.257 177.584 -0.072 0.000 1.105 324 A CA 0.339 52.339 52.037 -0.062 0.000 0.816 324 A CB 0.533 19.505 19.000 -0.047 0.000 1.067 324 A HN 0.603 nan 8.150 nan 0.000 0.489 325 R N 2.126 122.585 120.500 -0.069 0.000 3.235 325 R HA 0.091 4.434 4.340 0.004 0.000 0.232 325 R C -0.335 175.931 176.300 -0.058 0.000 1.475 325 R CA -0.012 56.048 56.100 -0.067 0.000 1.405 325 R CB -0.300 29.963 30.300 -0.062 0.000 1.266 325 R HN 0.840 nan 8.270 nan 0.000 0.650 326 N N 3.651 122.312 118.700 -0.064 0.000 2.433 326 N HA 0.102 4.844 4.740 0.004 0.000 0.270 326 N C -0.760 174.709 175.510 -0.068 0.000 1.354 326 N CA -0.253 52.762 53.050 -0.057 0.000 0.889 326 N CB 0.566 39.024 38.487 -0.048 0.000 1.285 326 N HN 0.268 nan 8.380 nan 0.000 0.503 327 L N 0.183 121.357 121.223 -0.083 0.000 2.376 327 L HA 0.906 5.249 4.340 0.004 0.000 0.258 327 L C -0.911 175.898 176.870 -0.102 0.000 1.013 327 L CA -0.981 53.798 54.840 -0.100 0.000 0.822 327 L CB 2.214 44.196 42.059 -0.129 0.000 1.388 327 L HN 0.160 nan 8.230 nan 0.000 0.413 328 A N 0.988 123.741 122.820 -0.111 0.000 2.589 328 A HA 0.678 5.000 4.320 0.004 0.000 0.296 328 A C -1.239 176.254 177.584 -0.151 0.000 1.062 328 A CA -0.497 51.468 52.037 -0.120 0.000 0.686 328 A CB 1.608 20.564 19.000 -0.072 0.000 1.282 328 A HN 0.281 nan 8.150 nan 0.000 0.404 329 V N 1.785 121.555 119.914 -0.240 0.000 2.572 329 V HA 0.261 4.384 4.120 0.004 0.000 0.291 329 V C 1.459 177.481 176.094 -0.120 0.000 1.039 329 V CA 1.061 63.183 62.300 -0.296 0.000 1.055 329 V CB 1.164 32.589 31.823 -0.664 0.000 0.969 329 V HN 1.114 nan 8.190 nan 0.000 0.482 330 S N 3.359 119.037 115.700 -0.038 0.000 2.370 330 S HA 0.125 4.597 4.470 0.004 0.000 0.214 330 S C 0.438 175.135 174.600 0.163 0.000 1.033 330 S CA 0.822 59.054 58.200 0.055 0.000 0.941 330 S CB 0.195 63.397 63.200 0.002 0.000 0.886 330 S HN 0.953 nan 8.310 nan 0.000 0.521 331 Q N -0.760 119.121 119.800 0.136 0.000 2.578 331 Q HA 0.621 4.963 4.340 0.004 0.000 0.284 331 Q C -1.996 174.099 176.000 0.159 0.000 0.960 331 Q CA -0.979 54.947 55.803 0.205 0.000 0.809 331 Q CB 1.795 30.615 28.738 0.137 0.000 1.462 331 Q HN 0.078 nan 8.270 nan 0.000 0.392 332 V N 1.729 121.762 119.914 0.198 0.000 2.443 332 V HA 0.613 4.735 4.120 0.004 0.000 0.293 332 V C -0.175 176.029 176.094 0.183 0.000 1.021 332 V CA -0.488 61.914 62.300 0.171 0.000 0.848 332 V CB 1.443 33.376 31.823 0.183 0.000 0.998 332 V HN 0.687 nan 8.190 nan 0.000 0.424 333 V N 2.156 122.182 119.914 0.188 0.000 3.096 333 V HA 0.859 4.981 4.120 0.004 0.000 0.319 333 V C -0.752 175.531 176.094 0.315 0.000 1.103 333 V CA -0.732 61.698 62.300 0.217 0.000 1.016 333 V CB 1.942 33.861 31.823 0.161 0.000 1.090 333 V HN 0.985 nan 8.190 nan 0.000 0.449 334 H N 0.464 119.659 119.070 0.209 0.000 3.099 334 H HA 0.588 5.146 4.556 0.004 0.000 0.342 334 H C -1.141 174.335 175.328 0.247 0.000 1.054 334 H CA -0.367 55.831 56.048 0.250 0.000 1.328 334 H CB 1.754 31.699 29.762 0.305 0.000 1.876 334 H HN 1.018 nan 8.280 nan 0.000 0.495 335 K N 3.817 124.081 120.400 -0.226 0.000 2.318 335 K HA 0.897 5.219 4.320 0.004 0.000 0.249 335 K C -1.650 174.781 176.600 -0.281 0.000 0.942 335 K CA -0.659 55.519 56.287 -0.182 0.000 0.808 335 K CB 1.674 34.139 32.500 -0.057 0.000 1.189 335 K HN 0.629 nan 8.250 nan 0.000 0.428 336 A N 2.168 124.926 122.820 -0.104 0.000 2.572 336 A HA 0.709 5.031 4.320 0.004 0.000 0.295 336 A C -1.693 175.926 177.584 0.059 0.000 1.072 336 A CA -0.676 51.360 52.037 -0.000 0.000 0.691 336 A CB 1.925 20.996 19.000 0.119 0.000 1.291 336 A HN 0.389 nan 8.150 nan 0.000 0.404 337 V N 1.033 120.995 119.914 0.079 0.000 2.888 337 V HA 0.702 4.825 4.120 0.004 0.000 0.309 337 V C -1.316 174.829 176.094 0.084 0.000 1.114 337 V CA -0.423 61.928 62.300 0.086 0.000 0.940 337 V CB 1.784 33.655 31.823 0.081 0.000 1.021 337 V HN 1.032 nan 8.190 nan 0.000 0.426 338 L N 3.282 124.559 121.223 0.090 0.000 2.436 338 L HA 0.778 5.120 4.340 0.004 0.000 0.268 338 L C -1.542 175.315 176.870 -0.021 0.000 0.974 338 L CA 0.099 54.972 54.840 0.055 0.000 0.826 338 L CB 2.304 44.441 42.059 0.130 0.000 1.291 338 L HN 0.614 nan 8.230 nan 0.000 0.406 339 D N 4.553 124.872 120.400 -0.135 0.000 2.549 339 D HA 0.380 5.023 4.640 0.004 0.000 0.251 339 D C -1.040 174.866 176.300 -0.656 0.000 1.153 339 D CA -0.079 53.706 54.000 -0.358 0.000 0.861 339 D CB 2.735 43.573 40.800 0.063 0.000 1.207 339 D HN 0.245 nan 8.370 nan 0.000 0.543 340 V N 4.225 123.433 119.914 -1.176 0.000 2.275 340 V HA 0.360 4.482 4.120 0.004 0.000 0.272 340 V C -0.649 174.881 176.094 -0.940 0.000 1.028 340 V CA -0.383 61.378 62.300 -0.898 0.000 0.810 340 V CB -0.185 30.993 31.823 -1.075 0.000 1.043 340 V HN 0.313 nan 8.190 nan 0.000 0.453 341 F N 1.610 121.550 119.950 -0.016 0.000 2.639 341 F HA 0.482 5.011 4.527 0.003 0.000 0.339 341 F C 1.444 177.391 175.800 0.245 0.000 1.071 341 F CA -1.281 56.746 58.000 0.045 0.000 0.994 341 F CB 1.155 40.162 39.000 0.012 0.000 1.341 341 F HN 0.282 nan 8.300 nan 0.000 0.498 342 E N 0.105 120.561 120.200 0.425 0.000 2.333 342 E HA -0.171 4.182 4.350 0.004 0.000 0.200 342 E C 0.947 177.896 176.600 0.581 0.000 1.010 342 E CA 1.295 57.975 56.400 0.467 0.000 0.841 342 E CB -0.112 29.759 29.700 0.286 0.000 0.757 342 E HN 0.463 nan 8.360 nan 0.000 0.508 343 E N -0.857 119.607 120.200 0.440 0.000 2.585 343 E HA 0.167 4.520 4.350 0.004 0.000 0.206 343 E C 1.101 177.758 176.600 0.096 0.000 1.007 343 E CA 0.445 57.029 56.400 0.306 0.000 1.028 343 E CB 0.255 30.053 29.700 0.164 0.000 1.087 343 E HN 0.144 nan 8.360 nan 0.000 0.455 344 G N 2.250 111.024 108.800 -0.043 0.000 4.754 344 G HA2 -0.475 3.488 3.960 0.004 0.000 0.222 344 G HA3 -0.475 3.488 3.960 0.004 0.000 0.222 344 G C 0.778 175.518 174.900 -0.266 0.000 1.377 344 G CA 0.802 45.426 45.100 -0.792 0.000 0.942 344 G HN 0.398 nan 8.290 nan 0.000 0.671 345 R N 0.107 120.510 120.500 -0.162 0.000 3.975 345 R HA -0.135 4.207 4.340 0.004 0.000 0.156 345 R C 0.558 176.753 176.300 -0.174 0.000 0.435 345 R CA 2.566 58.635 56.100 -0.052 0.000 0.811 345 R CB -1.983 28.456 30.300 0.231 0.000 0.940 345 R HN 1.466 nan 8.270 nan 0.000 0.582 346 E N -0.010 120.114 120.200 -0.127 0.000 2.429 346 E HA 0.788 5.140 4.350 0.004 0.000 0.280 346 E C -1.577 174.970 176.600 -0.088 0.000 1.068 346 E CA -0.520 55.774 56.400 -0.178 0.000 0.837 346 E CB 1.905 31.505 29.700 -0.166 0.000 1.357 346 E HN 0.765 nan 8.360 nan 0.000 0.455 347 A N 0.625 123.398 122.820 -0.077 0.000 2.547 347 A HA 0.761 5.084 4.320 0.004 0.000 0.297 347 A C -1.255 176.318 177.584 -0.019 0.000 1.056 347 A CA -0.507 51.521 52.037 -0.015 0.000 0.688 347 A CB 2.043 21.033 19.000 -0.017 0.000 1.282 347 A HN 0.548 nan 8.150 nan 0.000 0.400 348 S N -0.635 115.099 115.700 0.056 0.000 2.570 348 S HA 0.953 5.426 4.470 0.004 0.000 0.270 348 S C -0.601 174.074 174.600 0.125 0.000 1.149 348 S CA -0.087 58.192 58.200 0.132 0.000 0.837 348 S CB 1.863 65.206 63.200 0.238 0.000 1.124 348 S HN 2.314 nan 8.310 nan 0.000 0.465 349 A N 0.355 123.273 122.820 0.163 0.000 2.612 349 A HA 0.981 5.304 4.320 0.004 0.000 0.293 349 A C -1.383 176.325 177.584 0.207 0.000 1.075 349 A CA -0.349 51.761 52.037 0.122 0.000 0.680 349 A CB 1.170 20.276 19.000 0.176 0.000 1.279 349 A HN 1.767 nan 8.150 nan 0.000 0.411 350 A N 0.107 123.017 122.820 0.151 0.000 2.587 350 A HA 0.956 5.278 4.320 0.004 0.000 0.293 350 A C -0.604 177.189 177.584 0.348 0.000 1.087 350 A CA -0.333 51.880 52.037 0.292 0.000 0.692 350 A CB 1.576 20.744 19.000 0.281 0.000 1.291 350 A HN 1.355 nan 8.150 nan 0.000 0.407 351 T N 0.370 115.163 114.554 0.398 0.000 2.933 351 T HA 0.777 5.130 4.350 0.004 0.000 0.305 351 T C -0.638 174.238 174.700 0.294 0.000 1.092 351 T CA 0.159 62.496 62.100 0.394 0.000 1.008 351 T CB 1.783 70.884 68.868 0.389 0.000 1.102 351 T HN 1.820 nan 8.240 nan 0.000 0.469 352 A N 1.726 124.691 122.820 0.241 0.000 2.422 352 A HA 0.771 5.093 4.320 0.004 0.000 0.302 352 A C -1.106 176.559 177.584 0.135 0.000 1.041 352 A CA -0.662 51.492 52.037 0.195 0.000 0.708 352 A CB 1.521 20.636 19.000 0.192 0.000 1.257 352 A HN 0.660 nan 8.150 nan 0.000 0.414 353 V N 3.301 123.265 119.914 0.083 0.000 2.293 353 V HA 0.214 4.336 4.120 0.004 0.000 0.275 353 V C -0.099 175.992 176.094 -0.005 0.000 1.021 353 V CA -0.474 61.839 62.300 0.020 0.000 0.815 353 V CB 0.863 32.656 31.823 -0.050 0.000 1.025 353 V HN 0.816 nan 8.190 nan 0.000 0.448 354 K N 5.939 126.341 120.400 0.003 0.000 2.278 354 K HA 0.437 4.760 4.320 0.004 0.000 0.289 354 K C -0.469 176.077 176.600 -0.090 0.000 1.080 354 K CA 0.117 56.382 56.287 -0.037 0.000 0.934 354 K CB 0.497 32.987 32.500 -0.016 0.000 1.093 354 K HN 0.548 nan 8.250 nan 0.000 0.459 355 I N 2.736 123.226 120.570 -0.133 0.000 2.365 355 I HA 0.092 4.264 4.170 0.004 0.000 0.291 355 I C 0.880 176.890 176.117 -0.179 0.000 1.004 355 I CA -0.312 60.896 61.300 -0.154 0.000 1.311 355 I CB 1.362 39.266 38.000 -0.159 0.000 1.401 355 I HN 0.612 nan 8.210 nan 0.000 0.491 356 T N 3.880 118.350 114.554 -0.141 0.000 2.940 356 T HA 0.565 4.917 4.350 0.004 0.000 0.288 356 T C -0.396 174.242 174.700 -0.104 0.000 1.045 356 T CA -0.871 61.150 62.100 -0.132 0.000 1.018 356 T CB 1.588 70.399 68.868 -0.096 0.000 1.151 356 T HN 0.274 nan 8.240 nan 0.000 0.529 357 L N 1.277 122.448 121.223 -0.087 0.000 2.467 357 L HA 0.606 4.949 4.340 0.004 0.000 0.270 357 L C -0.226 176.613 176.870 -0.052 0.000 1.205 357 L CA -0.165 54.636 54.840 -0.065 0.000 0.828 357 L CB 0.644 42.673 42.059 -0.049 0.000 1.101 357 L HN 0.813 nan 8.230 nan 0.000 0.479 358 L N 0.000 121.194 121.223 -0.048 0.000 2.949 358 L HA 0.000 4.342 4.340 0.004 0.000 0.249 358 L CA 0.000 54.817 54.840 -0.038 0.000 0.813 358 L CB 0.000 42.033 42.059 -0.043 0.000 0.961 358 L HN 0.000 nan 8.230 nan 0.000 0.502