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 3a3j_1_A DATA FIRST_RESID 30 DATA SEQUENCE GVTPPQITAQ TYVLMDYNSG AILTALNPDQ RQYPASLTKM MTSYVVGVAL DATA SEQUENCE KQGKIHNTDM VTIGESAWGR NFPDSSKMFL DLNTQVSVAD LNRGVIVVSG DATA SEQUENCE NDATVALAEH ISGNVPNFVE TMNKYVQQFG LKNTNFTTPH GLDDPNQYSS DATA SEQUENCE ARDMAIIGAH IIRDLPEEYK IYSEKDFTFN KIKQPNRNGL LWDKTINVDG DATA SEQUENCE MKTGHTSQAG YNLVASATTS NNMRLISVVM GVPTYKGREV ESKKLLQWGF DATA SEQUENCE ANFETFKTLE AGKEISEQRV YYGDKNSVKL GAFMDHFITI PKGKQSEVKA DATA SEQUENCE RYELADKNLQ APLAKGQVIG KVVYALDGKD IASANLQVMN DVGE 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 30 G HA2 0.000 nan 3.960 nan 0.000 0.244 30 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 30 G C 0.000 174.993 174.900 0.155 0.000 0.946 30 G CA 0.000 45.212 45.100 0.186 0.000 0.502 31 V N -0.084 119.916 119.914 0.145 0.000 3.665 31 V HA 0.778 4.898 4.120 0.000 0.000 0.279 31 V C 0.836 177.110 176.094 0.300 0.000 1.000 31 V CA -0.541 61.846 62.300 0.146 0.000 0.935 31 V CB 0.380 32.230 31.823 0.045 0.000 1.240 31 V HN 0.718 nan 8.190 nan 0.000 0.418 32 T N 3.522 118.246 114.554 0.283 0.000 2.769 32 T HA 0.297 4.647 4.350 0.000 0.000 0.293 32 T C -2.249 172.680 174.700 0.382 0.000 0.931 32 T CA -0.216 62.042 62.100 0.264 0.000 1.139 32 T CB 0.125 69.095 68.868 0.170 0.000 0.881 32 T HN 0.774 nan 8.240 nan 0.000 0.532 33 P HA 0.248 nan 4.420 nan 0.000 0.271 33 P C -2.550 174.443 177.300 -0.513 0.000 1.218 33 P CA -1.487 61.323 63.100 -0.484 0.000 0.780 33 P CB -0.245 31.292 31.700 -0.273 0.000 0.901 34 P HA 0.197 nan 4.420 nan 0.000 0.274 34 P C -0.611 176.520 177.300 -0.282 0.000 1.256 34 P CA -0.263 62.575 63.100 -0.437 0.000 0.795 34 P CB 0.288 31.724 31.700 -0.440 0.000 1.038 35 Q N 1.015 120.713 119.800 -0.169 0.000 2.296 35 Q HA 0.411 4.751 4.340 0.000 0.000 0.257 35 Q C -1.221 174.693 176.000 -0.144 0.000 0.942 35 Q CA 0.161 55.896 55.803 -0.114 0.000 0.939 35 Q CB -0.019 28.683 28.738 -0.061 0.000 1.198 35 Q HN 0.214 nan 8.270 nan 0.000 0.429 36 I N 3.852 124.327 120.570 -0.159 0.000 2.436 36 I HA 0.248 4.418 4.170 0.000 0.000 0.289 36 I C -0.344 175.710 176.117 -0.105 0.000 1.010 36 I CA -0.556 60.593 61.300 -0.251 0.000 1.098 36 I CB 1.868 39.469 38.000 -0.665 0.000 1.266 36 I HN 0.612 nan 8.210 nan 0.000 0.434 37 T N 6.238 120.746 114.554 -0.078 0.000 2.992 37 T HA 0.645 4.995 4.350 0.000 0.000 0.299 37 T C 0.046 174.757 174.700 0.019 0.000 1.027 37 T CA -0.220 61.872 62.100 -0.013 0.000 1.001 37 T CB -0.064 68.795 68.868 -0.015 0.000 1.005 37 T HN 0.764 nan 8.240 nan 0.000 0.599 38 A N 2.971 125.835 122.820 0.074 0.000 2.590 38 A HA 0.407 4.727 4.320 0.000 0.000 0.296 38 A C 0.578 178.256 177.584 0.156 0.000 1.050 38 A CA -0.693 51.417 52.037 0.121 0.000 0.697 38 A CB 0.976 20.059 19.000 0.139 0.000 1.277 38 A HN 0.516 nan 8.150 nan 0.000 0.411 39 Q N -0.133 119.743 119.800 0.127 0.000 2.167 39 Q HA 0.052 4.392 4.340 0.000 0.000 0.202 39 Q C -0.010 176.044 176.000 0.090 0.000 0.970 39 Q CA 1.616 57.476 55.803 0.096 0.000 0.855 39 Q CB 0.189 28.974 28.738 0.079 0.000 0.911 39 Q HN 0.720 nan 8.270 nan 0.000 0.438 40 T N -0.553 114.076 114.554 0.126 0.000 2.889 40 T HA 0.498 4.848 4.350 0.000 0.000 0.315 40 T C -1.749 173.058 174.700 0.179 0.000 1.291 40 T CA -0.699 61.437 62.100 0.059 0.000 1.028 40 T CB 1.558 70.457 68.868 0.051 0.000 1.235 40 T HN 0.227 nan 8.240 nan 0.000 0.491 41 Y N -0.822 119.483 120.300 0.009 0.000 2.732 41 Y HA 0.806 5.356 4.550 0.000 0.000 0.342 41 Y C -2.160 173.736 175.900 -0.007 0.000 1.203 41 Y CA -1.183 56.920 58.100 0.005 0.000 1.092 41 Y CB 0.547 39.004 38.460 -0.006 0.000 1.345 41 Y HN 0.603 nan 8.280 nan 0.000 0.458 42 V N 2.289 122.340 119.914 0.227 0.000 3.012 42 V HA 0.764 4.884 4.120 0.000 0.000 0.307 42 V C -1.995 174.185 176.094 0.144 0.000 1.166 42 V CA -0.687 61.682 62.300 0.116 0.000 0.974 42 V CB 2.205 34.046 31.823 0.030 0.000 1.040 42 V HN 1.001 nan 8.190 nan 0.000 0.428 43 L N 6.131 127.415 121.223 0.101 0.000 2.381 43 L HA 0.889 5.229 4.340 0.000 0.000 0.268 43 L C -0.863 175.998 176.870 -0.015 0.000 0.997 43 L CA -0.248 54.620 54.840 0.046 0.000 0.818 43 L CB 1.727 43.831 42.059 0.074 0.000 1.310 43 L HN 0.856 nan 8.230 nan 0.000 0.416 44 M N 4.010 123.579 119.600 -0.051 0.000 2.365 44 M HA 0.335 4.815 4.480 0.000 0.000 0.287 44 M C -1.889 174.356 176.300 -0.092 0.000 1.154 44 M CA -0.536 54.717 55.300 -0.077 0.000 0.941 44 M CB 1.921 34.486 32.600 -0.058 0.000 1.704 44 M HN 0.794 nan 8.290 nan 0.000 0.479 45 D N 2.874 123.203 120.400 -0.118 0.000 2.383 45 D HA -0.001 4.639 4.640 0.000 0.000 0.252 45 D C 0.111 176.360 176.300 -0.085 0.000 1.166 45 D CA 0.181 54.122 54.000 -0.099 0.000 0.879 45 D CB 0.842 41.571 40.800 -0.119 0.000 1.164 45 D HN 0.758 nan 8.370 nan 0.000 0.462 46 Y N 5.103 125.293 120.300 -0.183 0.000 2.274 46 Y HA -0.153 4.397 4.550 0.000 0.000 0.290 46 Y C 1.308 177.044 175.900 -0.274 0.000 1.145 46 Y CA 1.725 59.694 58.100 -0.219 0.000 1.203 46 Y CB -0.023 38.309 38.460 -0.214 0.000 0.984 46 Y HN 0.466 nan 8.280 nan 0.000 0.533 47 N N -1.155 117.299 118.700 -0.410 0.000 2.395 47 N HA -0.050 4.690 4.740 0.000 0.000 0.175 47 N C 1.523 176.708 175.510 -0.542 0.000 1.029 47 N CA 0.961 53.572 53.050 -0.731 0.000 0.897 47 N CB 0.098 38.024 38.487 -0.935 0.000 0.991 47 N HN 0.394 nan 8.380 nan 0.000 0.441 48 S N -1.967 113.534 115.700 -0.332 0.000 2.549 48 S HA 0.319 4.789 4.470 0.000 0.000 0.225 48 S C 1.480 175.950 174.600 -0.216 0.000 1.039 48 S CA 0.342 58.403 58.200 -0.231 0.000 0.942 48 S CB 0.763 63.868 63.200 -0.158 0.000 0.881 48 S HN 0.272 nan 8.310 nan 0.000 0.503 49 G N 1.368 110.039 108.800 -0.215 0.000 2.159 49 G HA2 -0.097 3.863 3.960 0.000 0.000 0.256 49 G HA3 -0.097 3.863 3.960 0.000 0.000 0.256 49 G C 0.284 175.109 174.900 -0.124 0.000 0.977 49 G CA -0.002 44.992 45.100 -0.176 0.000 0.652 49 G HN 1.353 nan 8.290 nan 0.000 0.531 50 A N 0.756 123.504 122.820 -0.120 0.000 2.401 50 A HA 0.630 4.950 4.320 0.000 0.000 0.259 50 A C 0.657 178.179 177.584 -0.103 0.000 1.103 50 A CA -0.205 51.775 52.037 -0.096 0.000 0.789 50 A CB 0.263 19.208 19.000 -0.092 0.000 1.035 50 A HN 0.628 nan 8.150 nan 0.000 0.491 51 I N 4.295 124.819 120.570 -0.077 0.000 2.308 51 I HA 0.036 4.206 4.170 0.000 0.000 0.293 51 I C 0.635 176.701 176.117 -0.084 0.000 1.078 51 I CA -0.036 61.223 61.300 -0.068 0.000 1.292 51 I CB 0.333 38.309 38.000 -0.041 0.000 1.423 51 I HN 0.559 nan 8.210 nan 0.000 0.493 52 L N 4.498 125.640 121.223 -0.135 0.000 2.109 52 L HA 0.020 4.360 4.340 0.000 0.000 0.207 52 L C 1.203 178.127 176.870 0.090 0.000 1.086 52 L CA 1.438 56.144 54.840 -0.223 0.000 0.760 52 L CB -0.513 41.275 42.059 -0.452 0.000 0.910 52 L HN 0.745 nan 8.230 nan 0.000 0.437 53 T N -1.966 112.658 114.554 0.117 0.000 2.840 53 T HA 0.787 5.137 4.350 0.000 0.000 0.317 53 T C -2.007 172.726 174.700 0.055 0.000 1.401 53 T CA -0.095 62.071 62.100 0.110 0.000 1.028 53 T CB 1.447 70.317 68.868 0.004 0.000 1.317 53 T HN 0.168 nan 8.240 nan 0.000 0.495 54 A N 1.833 124.612 122.820 -0.069 0.000 2.599 54 A HA 0.763 5.083 4.320 0.000 0.000 0.294 54 A C -2.277 174.935 177.584 -0.621 0.000 1.055 54 A CA -0.644 51.198 52.037 -0.325 0.000 0.683 54 A CB 1.603 20.498 19.000 -0.173 0.000 1.278 54 A HN 1.166 nan 8.150 nan 0.000 0.412 55 L N 1.599 122.235 121.223 -0.979 0.000 2.439 55 L HA 0.605 4.945 4.340 0.000 0.000 0.270 55 L C -0.359 176.289 176.870 -0.371 0.000 0.972 55 L CA 0.003 54.455 54.840 -0.645 0.000 0.836 55 L CB 1.189 42.791 42.059 -0.760 0.000 1.255 55 L HN 0.715 nan 8.230 nan 0.000 0.404 56 N N 4.735 123.314 118.700 -0.202 0.000 2.686 56 N HA -0.165 4.575 4.740 0.000 0.000 0.261 56 N C -1.933 173.515 175.510 -0.104 0.000 1.001 56 N CA 0.906 53.886 53.050 -0.117 0.000 0.764 56 N CB -0.606 37.835 38.487 -0.077 0.000 0.898 56 N HN 0.611 nan 8.380 nan 0.000 0.544 57 P HA -0.075 nan 4.420 nan 0.000 0.223 57 P C 0.462 177.739 177.300 -0.038 0.000 1.151 57 P CA 1.158 64.210 63.100 -0.080 0.000 0.787 57 P CB 0.378 32.031 31.700 -0.079 0.000 0.788 58 D N -1.498 118.878 120.400 -0.039 0.000 2.398 58 D HA 0.020 4.661 4.640 0.000 0.000 0.210 58 D C 0.874 177.157 176.300 -0.029 0.000 1.094 58 D CA 0.030 54.015 54.000 -0.025 0.000 0.839 58 D CB 0.263 41.047 40.800 -0.027 0.000 0.963 58 D HN 0.274 nan 8.370 nan 0.000 0.506 59 Q N 1.600 121.381 119.800 -0.031 0.000 2.311 59 Q HA 0.067 4.407 4.340 0.000 0.000 0.272 59 Q C -0.170 175.820 176.000 -0.016 0.000 1.012 59 Q CA -0.022 55.763 55.803 -0.030 0.000 0.891 59 Q CB 0.779 29.503 28.738 -0.023 0.000 1.201 59 Q HN -0.022 nan 8.270 nan 0.000 0.391 60 R N 2.769 123.243 120.500 -0.045 0.000 2.491 60 R HA 0.155 4.496 4.340 0.000 0.000 0.283 60 R C -0.338 175.971 176.300 0.016 0.000 1.072 60 R CA 0.007 56.083 56.100 -0.039 0.000 1.048 60 R CB 0.738 30.916 30.300 -0.204 0.000 0.983 60 R HN 0.560 nan 8.270 nan 0.000 0.450 61 Q N 2.137 121.974 119.800 0.063 0.000 2.389 61 Q HA 0.205 4.545 4.340 0.000 0.000 0.277 61 Q C -1.194 174.876 176.000 0.117 0.000 1.082 61 Q CA -0.853 55.027 55.803 0.127 0.000 0.810 61 Q CB 2.064 30.878 28.738 0.127 0.000 1.374 61 Q HN 0.524 nan 8.270 nan 0.000 0.422 62 Y N 2.731 123.079 120.300 0.080 0.000 2.569 62 Y HA -0.002 4.548 4.550 0.001 0.000 0.332 62 Y C -0.982 174.964 175.900 0.076 0.000 1.120 62 Y CA -0.720 57.428 58.100 0.079 0.000 1.416 62 Y CB 0.383 38.877 38.460 0.056 0.000 1.210 62 Y HN 0.434 nan 8.280 nan 0.000 0.528 63 P HA -0.025 nan 4.420 nan 0.000 0.224 63 P C 0.657 178.050 177.300 0.155 0.000 1.157 63 P CA 1.466 64.668 63.100 0.170 0.000 0.799 63 P CB 0.300 32.122 31.700 0.203 0.000 0.809 64 A N 0.172 123.083 122.820 0.153 0.000 5.821 64 A HA -0.250 4.070 4.320 0.000 0.000 0.282 64 A C 1.715 179.336 177.584 0.061 0.000 2.032 64 A CA 1.323 53.402 52.037 0.070 0.000 0.715 64 A CB -2.404 16.590 19.000 -0.010 0.000 1.178 64 A HN 0.157 nan 8.150 nan 0.000 0.370 65 S N -0.092 115.607 115.700 -0.002 0.000 2.584 65 S HA 0.018 4.488 4.470 0.000 0.000 0.240 65 S C 1.557 176.202 174.600 0.075 0.000 0.975 65 S CA 1.382 59.598 58.200 0.027 0.000 0.949 65 S CB -0.731 62.468 63.200 -0.002 0.000 0.761 65 S HN 0.515 nan 8.310 nan 0.000 0.536 66 L N 0.613 121.902 121.223 0.109 0.000 2.376 66 L HA -0.063 4.277 4.340 0.000 0.000 0.219 66 L C 2.399 179.354 176.870 0.141 0.000 1.133 66 L CA 0.770 55.693 54.840 0.139 0.000 0.816 66 L CB -1.134 41.020 42.059 0.158 0.000 0.933 66 L HN 0.247 nan 8.230 nan 0.000 0.449 67 T N 0.020 114.658 114.554 0.140 0.000 2.721 67 T HA -0.245 4.105 4.350 0.000 0.000 0.268 67 T C 1.830 176.474 174.700 -0.094 0.000 1.038 67 T CA 1.476 63.601 62.100 0.041 0.000 1.145 67 T CB -0.165 68.748 68.868 0.074 0.000 0.858 67 T HN 0.355 nan 8.240 nan 0.000 0.459 68 K N 0.470 120.869 120.400 -0.002 0.000 2.280 68 K HA 0.043 4.363 4.320 0.000 0.000 0.202 68 K C 2.244 178.878 176.600 0.056 0.000 1.047 68 K CA 0.943 57.233 56.287 0.004 0.000 0.942 68 K CB -0.239 32.266 32.500 0.007 0.000 0.739 68 K HN 0.374 nan 8.250 nan 0.000 0.457 69 M N -0.176 119.486 119.600 0.103 0.000 2.086 69 M HA -0.202 4.278 4.480 0.000 0.000 0.261 69 M C 2.332 178.718 176.300 0.142 0.000 1.067 69 M CA 1.463 56.872 55.300 0.182 0.000 1.116 69 M CB -0.187 32.523 32.600 0.183 0.000 1.348 69 M HN 0.157 nan 8.290 nan 0.000 0.407 70 M N 0.214 119.817 119.600 0.004 0.000 2.086 70 M HA -0.146 4.334 4.480 0.000 0.000 0.261 70 M C 2.023 178.315 176.300 -0.012 0.000 1.067 70 M CA 2.056 57.309 55.300 -0.078 0.000 1.116 70 M CB -0.859 31.445 32.600 -0.494 0.000 1.348 70 M HN 0.171 nan 8.290 nan 0.000 0.407 71 T N 0.111 114.644 114.554 -0.035 0.000 2.665 71 T HA -0.148 4.202 4.350 0.000 0.000 0.268 71 T C 1.822 176.641 174.700 0.199 0.000 1.035 71 T CA 2.070 64.274 62.100 0.173 0.000 1.151 71 T CB -0.551 68.384 68.868 0.112 0.000 0.862 71 T HN 0.498 nan 8.240 nan 0.000 0.438 72 S N 0.242 116.024 115.700 0.137 0.000 2.402 72 S HA -0.060 4.410 4.470 0.000 0.000 0.229 72 S C 1.648 176.326 174.600 0.130 0.000 1.021 72 S CA 0.673 58.952 58.200 0.133 0.000 0.974 72 S CB -0.515 62.791 63.200 0.178 0.000 0.800 72 S HN 0.566 nan 8.310 nan 0.000 0.484 73 Y N 2.880 123.209 120.300 0.049 0.000 2.070 73 Y HA -0.248 4.303 4.550 0.000 0.000 0.280 73 Y C 2.319 178.156 175.900 -0.105 0.000 1.148 73 Y CA 1.533 59.615 58.100 -0.030 0.000 1.125 73 Y CB -0.720 37.712 38.460 -0.046 0.000 0.975 73 Y HN 0.023 nan 8.280 nan 0.000 0.492 74 V N -0.750 119.202 119.914 0.064 0.000 2.252 74 V HA -0.390 3.730 4.120 0.000 0.000 0.249 74 V C 2.343 178.469 176.094 0.054 0.000 1.056 74 V CA 2.008 64.343 62.300 0.059 0.000 1.022 74 V CB -1.200 30.599 31.823 -0.041 0.000 0.641 74 V HN 0.385 nan 8.190 nan 0.000 0.445 75 V N 0.856 120.843 119.914 0.122 0.000 2.332 75 V HA -0.202 3.918 4.120 0.000 0.000 0.248 75 V C 2.619 178.702 176.094 -0.017 0.000 1.055 75 V CA 2.293 64.645 62.300 0.087 0.000 1.038 75 V CB -1.459 30.409 31.823 0.075 0.000 0.651 75 V HN 0.628 nan 8.190 nan 0.000 0.450 76 G N -0.398 108.354 108.800 -0.081 0.000 2.402 76 G HA2 -0.169 3.792 3.960 0.000 0.000 0.216 76 G HA3 -0.169 3.792 3.960 0.000 0.000 0.216 76 G C 1.651 176.433 174.900 -0.195 0.000 1.162 76 G CA 1.098 46.120 45.100 -0.130 0.000 0.777 76 G HN 0.385 nan 8.290 nan 0.000 0.539 77 V N 1.625 121.349 119.914 -0.316 0.000 2.343 77 V HA -0.137 3.983 4.120 0.000 0.000 0.247 77 V C 3.317 179.353 176.094 -0.097 0.000 1.051 77 V CA 1.943 64.096 62.300 -0.244 0.000 1.036 77 V CB -0.865 30.776 31.823 -0.303 0.000 0.654 77 V HN 0.463 nan 8.190 nan 0.000 0.451 78 A N -0.151 122.637 122.820 -0.054 0.000 1.902 78 A HA -0.166 4.154 4.320 0.000 0.000 0.217 78 A C 2.224 179.768 177.584 -0.067 0.000 1.181 78 A CA 1.834 53.856 52.037 -0.024 0.000 0.623 78 A CB -0.542 18.472 19.000 0.022 0.000 0.818 78 A HN 0.508 nan 8.150 nan 0.000 0.443 79 L N -0.888 120.288 121.223 -0.078 0.000 2.083 79 L HA -0.182 4.158 4.340 0.000 0.000 0.209 79 L C 2.618 179.415 176.870 -0.123 0.000 1.083 79 L CA 1.882 56.652 54.840 -0.117 0.000 0.752 79 L CB -0.353 41.658 42.059 -0.081 0.000 0.899 79 L HN 0.424 nan 8.230 nan 0.000 0.433 80 K N 0.082 120.426 120.400 -0.094 0.000 2.057 80 K HA -0.187 4.133 4.320 0.000 0.000 0.206 80 K C 1.935 178.498 176.600 -0.060 0.000 1.050 80 K CA 1.307 57.550 56.287 -0.072 0.000 0.935 80 K CB 0.062 32.517 32.500 -0.074 0.000 0.715 80 K HN 0.339 nan 8.250 nan 0.000 0.439 81 Q N -0.908 118.857 119.800 -0.058 0.000 2.482 81 Q HA 0.062 4.402 4.340 0.000 0.000 0.209 81 Q C 0.670 176.641 176.000 -0.050 0.000 0.961 81 Q CA 0.504 56.285 55.803 -0.036 0.000 0.945 81 Q CB 0.566 29.295 28.738 -0.015 0.000 1.012 81 Q HN 0.618 nan 8.270 nan 0.000 0.515 82 G N 1.381 110.111 108.800 -0.115 0.000 2.162 82 G HA2 -0.342 3.618 3.960 0.000 0.000 0.260 82 G HA3 -0.342 3.618 3.960 0.000 0.000 0.260 82 G C 0.729 175.557 174.900 -0.121 0.000 0.976 82 G CA 0.681 45.676 45.100 -0.175 0.000 0.655 82 G HN 0.355 nan 8.290 nan 0.000 0.533 83 K N -0.278 120.071 120.400 -0.086 0.000 2.366 83 K HA 0.353 4.673 4.320 0.000 0.000 0.198 83 K C 1.334 177.922 176.600 -0.019 0.000 1.044 83 K CA 1.243 57.514 56.287 -0.026 0.000 0.973 83 K CB 0.164 32.653 32.500 -0.018 0.000 0.767 83 K HN 0.837 nan 8.250 nan 0.000 0.475 84 I N -3.457 117.063 120.570 -0.084 0.000 3.195 84 I HA 0.412 4.582 4.170 0.000 0.000 0.313 84 I C -1.382 174.626 176.117 -0.181 0.000 1.237 84 I CA -1.272 60.041 61.300 0.023 0.000 0.963 84 I CB 2.015 40.071 38.000 0.093 0.000 1.278 84 I HN -0.196 nan 8.210 nan 0.000 0.460 85 H N 0.893 120.017 119.070 0.089 0.000 2.690 85 H HA 0.439 4.996 4.556 0.000 0.000 0.368 85 H C -0.043 175.314 175.328 0.047 0.000 1.150 85 H CA -0.505 55.577 56.048 0.056 0.000 1.174 85 H CB 1.994 31.784 29.762 0.047 0.000 1.684 85 H HN 0.634 nan 8.280 nan 0.000 0.538 86 N N -0.263 118.504 118.700 0.112 0.000 2.272 86 N HA -0.157 4.583 4.740 0.000 0.000 0.185 86 N C 1.069 176.618 175.510 0.066 0.000 1.014 86 N CA 1.671 54.758 53.050 0.061 0.000 0.870 86 N CB 0.188 38.699 38.487 0.040 0.000 0.975 86 N HN 0.655 nan 8.380 nan 0.000 0.433 87 T N -1.810 112.804 114.554 0.099 0.000 3.148 87 T HA 0.019 4.369 4.350 0.000 0.000 0.253 87 T C 0.011 174.743 174.700 0.054 0.000 1.134 87 T CA 0.000 62.139 62.100 0.065 0.000 1.051 87 T CB -0.110 68.791 68.868 0.056 0.000 0.959 87 T HN -0.031 nan 8.240 nan 0.000 0.525 88 D N 2.706 123.154 120.400 0.080 0.000 2.493 88 D HA 0.099 4.739 4.640 0.000 0.000 0.240 88 D C 0.149 176.412 176.300 -0.063 0.000 1.142 88 D CA 0.407 54.431 54.000 0.040 0.000 0.872 88 D CB 0.370 41.238 40.800 0.115 0.000 1.173 88 D HN 0.162 nan 8.370 nan 0.000 0.467 89 M N 2.255 121.827 119.600 -0.046 0.000 2.113 89 M HA 0.254 4.734 4.480 0.000 0.000 0.352 89 M C -0.448 175.789 176.300 -0.104 0.000 1.170 89 M CA -0.791 54.477 55.300 -0.053 0.000 1.053 89 M CB 1.170 33.766 32.600 -0.007 0.000 1.601 89 M HN -0.011 nan 8.290 nan 0.000 0.459 90 V N 3.120 122.946 119.914 -0.147 0.000 2.483 90 V HA 0.402 4.522 4.120 0.000 0.000 0.295 90 V C 0.356 176.420 176.094 -0.050 0.000 1.035 90 V CA -0.656 61.547 62.300 -0.161 0.000 0.896 90 V CB 1.971 33.636 31.823 -0.263 0.000 0.986 90 V HN 0.821 nan 8.190 nan 0.000 0.447 91 T N 6.279 120.825 114.554 -0.012 0.000 2.794 91 T HA 0.404 4.754 4.350 0.000 0.000 0.296 91 T C 0.008 174.713 174.700 0.007 0.000 0.949 91 T CA -0.179 61.922 62.100 0.002 0.000 1.101 91 T CB 0.192 69.064 68.868 0.008 0.000 0.905 91 T HN 0.272 nan 8.240 nan 0.000 0.516 92 I N 3.786 124.361 120.570 0.009 0.000 2.371 92 I HA 0.447 4.617 4.170 0.000 0.000 0.290 92 I C 1.001 177.109 176.117 -0.016 0.000 1.028 92 I CA -0.195 61.118 61.300 0.021 0.000 1.345 92 I CB 0.312 38.340 38.000 0.046 0.000 1.407 92 I HN 0.710 nan 8.210 nan 0.000 0.501 93 G N 4.580 113.386 108.800 0.011 0.000 3.140 93 G HA2 0.398 4.358 3.960 0.000 0.000 0.271 93 G HA3 0.398 4.358 3.960 0.000 0.000 0.271 93 G C 0.470 175.394 174.900 0.040 0.000 1.370 93 G CA -0.345 44.742 45.100 -0.021 0.000 1.014 93 G HN 0.586 nan 8.290 nan 0.000 0.541 94 E N -0.292 119.941 120.200 0.056 0.000 2.273 94 E HA -0.200 4.150 4.350 0.000 0.000 0.198 94 E C 2.475 179.224 176.600 0.249 0.000 1.002 94 E CA 1.644 58.179 56.400 0.225 0.000 0.828 94 E CB -0.013 29.814 29.700 0.211 0.000 0.747 94 E HN 0.404 nan 8.360 nan 0.000 0.491 95 S N 0.252 116.049 115.700 0.162 0.000 2.458 95 S HA 0.173 4.643 4.470 0.000 0.000 0.223 95 S C 2.023 176.750 174.600 0.212 0.000 1.019 95 S CA 0.335 58.618 58.200 0.139 0.000 0.937 95 S CB 0.403 63.665 63.200 0.103 0.000 0.788 95 S HN 0.240 nan 8.310 nan 0.000 0.511 96 A N 0.208 123.163 122.820 0.226 0.000 2.218 96 A HA 0.257 4.578 4.320 0.000 0.000 0.209 96 A C 0.419 178.223 177.584 0.367 0.000 1.168 96 A CA -0.475 51.721 52.037 0.267 0.000 0.804 96 A CB -0.619 18.467 19.000 0.142 0.000 0.834 96 A HN 0.653 nan 8.150 nan 0.000 0.482 97 W N 1.466 122.841 121.300 0.126 0.000 2.322 97 W HA 0.340 5.001 4.660 0.001 0.000 0.328 97 W C 1.175 177.786 176.519 0.154 0.000 1.395 97 W CA -0.293 57.117 57.345 0.107 0.000 1.267 97 W CB 0.025 29.515 29.460 0.051 0.000 1.259 97 W HN 0.159 nan 8.180 nan 0.000 0.560 98 G N 5.072 114.114 108.800 0.403 0.000 2.550 98 G HA2 -0.377 3.583 3.960 0.000 0.000 0.222 98 G HA3 -0.377 3.583 3.960 0.000 0.000 0.222 98 G C 1.683 176.523 174.900 -0.099 0.000 1.113 98 G CA 1.093 46.294 45.100 0.169 0.000 0.748 98 G HN 0.649 nan 8.290 nan 0.000 0.585 99 R N 0.587 120.735 120.500 -0.587 0.000 2.170 99 R HA -0.094 4.246 4.340 0.000 0.000 0.242 99 R C 1.454 177.419 176.300 -0.559 0.000 1.145 99 R CA 1.368 57.014 56.100 -0.756 0.000 0.984 99 R CB -0.206 29.214 30.300 -1.467 0.000 0.869 99 R HN 0.311 nan 8.270 nan 0.000 0.455 100 N N -0.099 118.275 118.700 -0.543 0.000 2.515 100 N HA -0.073 4.667 4.740 0.000 0.000 0.191 100 N C -0.707 174.242 175.510 -0.935 0.000 1.182 100 N CA 0.660 53.292 53.050 -0.696 0.000 0.879 100 N CB 0.272 38.255 38.487 -0.840 0.000 0.984 100 N HN 0.126 nan 8.380 nan 0.000 0.453 101 F N 0.514 120.351 119.950 -0.188 0.000 2.542 101 F HA 0.337 4.864 4.527 -0.000 0.000 0.323 101 F C -1.525 174.174 175.800 -0.169 0.000 1.411 101 F CA -2.052 55.842 58.000 -0.178 0.000 1.124 101 F CB 1.438 40.322 39.000 -0.193 0.000 1.331 101 F HN -0.137 nan 8.300 nan 0.000 0.560 102 P HA -0.162 nan 4.420 nan 0.000 0.216 102 P C 0.768 178.059 177.300 -0.017 0.000 1.153 102 P CA 1.505 64.569 63.100 -0.060 0.000 0.848 102 P CB 0.499 32.145 31.700 -0.091 0.000 0.787 103 D N -0.051 120.345 120.400 -0.006 0.000 2.755 103 D HA 0.157 4.798 4.640 0.000 0.000 0.257 103 D C -0.338 175.977 176.300 0.024 0.000 1.291 103 D CA -0.470 53.537 54.000 0.010 0.000 0.836 103 D CB -0.110 40.695 40.800 0.008 0.000 1.059 103 D HN 0.120 nan 8.370 nan 0.000 0.486 104 S N -1.668 114.040 115.700 0.015 0.000 2.656 104 S HA 0.557 5.027 4.470 0.000 0.000 0.273 104 S C -0.413 174.160 174.600 -0.046 0.000 1.168 104 S CA -0.727 57.478 58.200 0.008 0.000 0.817 104 S CB 0.855 64.056 63.200 0.003 0.000 1.146 104 S HN 0.097 nan 8.310 nan 0.000 0.475 105 S N 0.513 116.174 115.700 -0.064 0.000 2.576 105 S HA 0.648 5.118 4.470 0.000 0.000 0.276 105 S C -0.446 174.025 174.600 -0.214 0.000 1.339 105 S CA -0.488 57.653 58.200 -0.098 0.000 1.039 105 S CB -0.043 63.134 63.200 -0.038 0.000 0.902 105 S HN 1.102 nan 8.310 nan 0.000 0.516 106 K N 1.196 121.441 120.400 -0.258 0.000 2.597 106 K HA 0.297 4.617 4.320 0.000 0.000 0.282 106 K C -0.242 176.171 176.600 -0.312 0.000 0.975 106 K CA -0.867 55.193 56.287 -0.378 0.000 0.867 106 K CB 1.212 33.390 32.500 -0.537 0.000 1.465 106 K HN 0.693 nan 8.250 nan 0.000 0.417 107 M N 0.785 120.273 119.600 -0.186 0.000 2.428 107 M HA 0.273 4.753 4.480 0.000 0.000 0.239 107 M C -1.127 175.354 176.300 0.301 0.000 1.121 107 M CA 0.437 55.774 55.300 0.062 0.000 1.019 107 M CB -0.263 32.353 32.600 0.027 0.000 1.485 107 M HN 0.670 nan 8.290 nan 0.000 0.484 108 F N 0.930 120.970 119.950 0.150 0.000 2.985 108 F HA -0.192 4.335 4.527 -0.000 0.000 0.303 108 F C -0.719 175.260 175.800 0.298 0.000 0.976 108 F CA 0.095 58.218 58.000 0.205 0.000 1.013 108 F CB -2.239 36.862 39.000 0.168 0.000 1.060 108 F HN 0.191 nan 8.300 nan 0.000 0.780 109 L N 1.487 122.917 121.223 0.344 0.000 2.418 109 L HA 0.218 4.558 4.340 0.000 0.000 0.274 109 L C 0.628 177.736 176.870 0.397 0.000 1.135 109 L CA 0.009 55.061 54.840 0.355 0.000 0.870 109 L CB 0.299 42.482 42.059 0.207 0.000 1.154 109 L HN 0.073 nan 8.230 nan 0.000 0.462 110 D N 2.816 123.411 120.400 0.325 0.000 2.210 110 D HA 0.258 4.898 4.640 0.000 0.000 0.249 110 D C -0.090 176.207 176.300 -0.006 0.000 1.062 110 D CA -0.550 53.589 54.000 0.231 0.000 0.891 110 D CB 2.085 42.979 40.800 0.157 0.000 1.186 110 D HN 0.150 nan 8.370 nan 0.000 0.432 111 L N 2.940 123.934 121.223 -0.382 0.000 2.525 111 L HA -0.021 4.319 4.340 0.000 0.000 0.278 111 L C 0.814 177.506 176.870 -0.297 0.000 1.218 111 L CA 0.551 55.017 54.840 -0.622 0.000 0.878 111 L CB -0.396 40.860 42.059 -1.339 0.000 1.127 111 L HN 0.597 nan 8.230 nan 0.000 0.492 112 N N 0.743 119.320 118.700 -0.204 0.000 2.818 112 N HA -0.190 4.550 4.740 0.000 0.000 0.250 112 N C -0.422 175.051 175.510 -0.062 0.000 1.108 112 N CA 1.249 54.226 53.050 -0.122 0.000 0.745 112 N CB -1.269 37.136 38.487 -0.138 0.000 1.104 112 N HN 1.023 nan 8.380 nan 0.000 0.557 113 T N -3.284 111.254 114.554 -0.027 0.000 2.948 113 T HA 0.595 4.945 4.350 0.000 0.000 0.285 113 T C -0.204 174.514 174.700 0.029 0.000 1.019 113 T CA -0.796 61.313 62.100 0.015 0.000 1.013 113 T CB 1.953 70.857 68.868 0.059 0.000 1.117 113 T HN 0.119 nan 8.240 nan 0.000 0.533 114 Q N 0.529 120.354 119.800 0.042 0.000 2.333 114 Q HA 0.635 4.975 4.340 0.000 0.000 0.267 114 Q C -1.391 174.654 176.000 0.075 0.000 1.012 114 Q CA -0.835 54.990 55.803 0.038 0.000 0.824 114 Q CB 2.442 31.193 28.738 0.022 0.000 1.290 114 Q HN 0.582 nan 8.270 nan 0.000 0.449 115 V N 1.571 121.517 119.914 0.053 0.000 2.686 115 V HA 0.272 4.392 4.120 0.000 0.000 0.306 115 V C 0.023 176.116 176.094 -0.002 0.000 1.065 115 V CA -0.859 61.489 62.300 0.080 0.000 0.894 115 V CB 1.988 33.849 31.823 0.064 0.000 1.004 115 V HN 0.914 nan 8.190 nan 0.000 0.424 116 S N 3.245 118.962 115.700 0.028 0.000 2.579 116 S HA 0.276 4.746 4.470 0.000 0.000 0.275 116 S C 1.115 175.679 174.600 -0.060 0.000 1.345 116 S CA -0.306 57.887 58.200 -0.013 0.000 1.031 116 S CB 1.519 64.737 63.200 0.031 0.000 0.892 116 S HN 0.459 nan 8.310 nan 0.000 0.529 117 V N 2.724 122.590 119.914 -0.080 0.000 2.392 117 V HA -0.197 3.924 4.120 0.000 0.000 0.249 117 V C 2.939 178.995 176.094 -0.063 0.000 1.059 117 V CA 2.358 64.608 62.300 -0.083 0.000 1.051 117 V CB -1.764 30.037 31.823 -0.037 0.000 0.658 117 V HN 1.045 nan 8.190 nan 0.000 0.455 118 A N -0.090 122.709 122.820 -0.034 0.000 1.873 118 A HA -0.310 4.010 4.320 0.000 0.000 0.218 118 A C 2.037 179.574 177.584 -0.078 0.000 1.193 118 A CA 2.314 54.325 52.037 -0.043 0.000 0.629 118 A CB -0.731 18.268 19.000 -0.001 0.000 0.826 118 A HN 0.547 nan 8.150 nan 0.000 0.447 119 D N -0.166 120.221 120.400 -0.021 0.000 2.117 119 D HA -0.098 4.542 4.640 0.000 0.000 0.197 119 D C 2.012 178.221 176.300 -0.152 0.000 0.987 119 D CA 1.083 55.090 54.000 0.011 0.000 0.829 119 D CB -0.338 40.524 40.800 0.105 0.000 0.961 119 D HN 0.469 nan 8.370 nan 0.000 0.460 120 L N 0.676 121.799 121.223 -0.167 0.000 2.017 120 L HA -0.153 4.187 4.340 0.000 0.000 0.208 120 L C 2.331 179.074 176.870 -0.210 0.000 1.073 120 L CA 1.034 55.755 54.840 -0.198 0.000 0.745 120 L CB -0.493 41.467 42.059 -0.164 0.000 0.894 120 L HN 0.084 nan 8.230 nan 0.000 0.432 121 N N 0.236 118.823 118.700 -0.188 0.000 2.084 121 N HA -0.254 4.487 4.740 0.000 0.000 0.190 121 N C 2.097 177.431 175.510 -0.294 0.000 1.030 121 N CA 1.185 54.122 53.050 -0.188 0.000 0.849 121 N CB 0.112 38.521 38.487 -0.131 0.000 1.012 121 N HN 0.150 nan 8.380 nan 0.000 0.423 122 R N 0.242 120.506 120.500 -0.393 0.000 2.103 122 R HA -0.105 4.236 4.340 0.000 0.000 0.242 122 R C 2.208 178.051 176.300 -0.761 0.000 1.142 122 R CA 1.932 57.649 56.100 -0.640 0.000 0.960 122 R CB -0.689 29.114 30.300 -0.828 0.000 0.858 122 R HN 0.276 nan 8.270 nan 0.000 0.439 123 G N -0.523 107.891 108.800 -0.644 0.000 2.402 123 G HA2 -0.179 3.781 3.960 0.000 0.000 0.216 123 G HA3 -0.179 3.781 3.960 0.000 0.000 0.216 123 G C 1.394 176.171 174.900 -0.205 0.000 1.162 123 G CA 0.807 45.725 45.100 -0.303 0.000 0.777 123 G HN 0.230 nan 8.290 nan 0.000 0.539 124 V N 1.079 120.861 119.914 -0.221 0.000 2.261 124 V HA -0.173 3.948 4.120 0.000 0.000 0.246 124 V C 2.759 178.732 176.094 -0.202 0.000 1.047 124 V CA 1.669 63.862 62.300 -0.179 0.000 1.015 124 V CB -0.411 31.320 31.823 -0.155 0.000 0.642 124 V HN 0.376 nan 8.190 nan 0.000 0.446 125 I N -0.431 119.960 120.570 -0.299 0.000 2.163 125 I HA -0.184 3.986 4.170 0.000 0.000 0.240 125 I C 2.297 178.184 176.117 -0.383 0.000 1.081 125 I CA 1.380 62.407 61.300 -0.455 0.000 1.353 125 I CB -0.307 37.296 38.000 -0.661 0.000 1.054 125 I HN 0.137 nan 8.210 nan 0.000 0.407 126 V N 0.425 120.146 119.914 -0.322 0.000 2.379 126 V HA -0.127 3.993 4.120 0.000 0.000 0.245 126 V C 1.711 177.780 176.094 -0.043 0.000 1.044 126 V CA 1.610 63.806 62.300 -0.173 0.000 1.036 126 V CB -0.198 31.530 31.823 -0.159 0.000 0.664 126 V HN 0.484 nan 8.190 nan 0.000 0.453 127 V N -4.174 115.727 119.914 -0.022 0.000 3.159 127 V HA 0.443 4.563 4.120 0.000 0.000 0.333 127 V C 0.689 176.784 176.094 0.002 0.000 1.424 127 V CA 0.161 62.489 62.300 0.047 0.000 1.125 127 V CB 0.062 31.972 31.823 0.145 0.000 1.075 127 V HN 0.411 nan 8.190 nan 0.000 0.482 128 S N 0.915 116.587 115.700 -0.047 0.000 3.682 128 S HA -0.143 4.327 4.470 0.000 0.000 0.354 128 S C 1.060 175.596 174.600 -0.105 0.000 1.034 128 S CA 0.634 58.797 58.200 -0.062 0.000 1.084 128 S CB -1.553 61.632 63.200 -0.024 0.000 0.903 128 S HN 1.588 nan 8.310 nan 0.000 0.470 129 G N 1.099 109.824 108.800 -0.124 0.000 2.346 129 G HA2 0.255 4.215 3.960 0.000 0.000 0.275 129 G HA3 0.255 4.215 3.960 0.000 0.000 0.275 129 G C 0.792 175.511 174.900 -0.303 0.000 1.190 129 G CA -0.407 44.579 45.100 -0.189 0.000 1.015 129 G HN 0.414 nan 8.290 nan 0.000 0.441 130 N N 2.203 120.623 118.700 -0.466 0.000 2.188 130 N HA -0.122 4.618 4.740 0.000 0.000 0.184 130 N C 1.941 176.787 175.510 -1.107 0.000 1.018 130 N CA 1.525 54.100 53.050 -0.792 0.000 0.858 130 N CB 0.027 37.886 38.487 -1.046 0.000 0.989 130 N HN 0.730 nan 8.380 nan 0.000 0.426 131 D N 0.550 120.355 120.400 -0.993 0.000 2.117 131 D HA -0.043 4.597 4.640 0.000 0.000 0.198 131 D C 1.687 177.858 176.300 -0.215 0.000 0.982 131 D CA 1.202 54.937 54.000 -0.441 0.000 0.828 131 D CB -0.733 40.045 40.800 -0.036 0.000 0.967 131 D HN 0.156 nan 8.370 nan 0.000 0.464 132 A N 0.593 123.272 122.820 -0.235 0.000 1.972 132 A HA -0.138 4.182 4.320 0.000 0.000 0.219 132 A C 2.375 179.849 177.584 -0.183 0.000 1.169 132 A CA 2.693 54.620 52.037 -0.183 0.000 0.635 132 A CB -1.249 17.638 19.000 -0.189 0.000 0.810 132 A HN 0.497 nan 8.150 nan 0.000 0.446 133 T N -3.118 111.311 114.554 -0.208 0.000 2.857 133 T HA -0.060 4.290 4.350 0.000 0.000 0.266 133 T C 1.701 176.272 174.700 -0.216 0.000 1.048 133 T CA 1.333 63.312 62.100 -0.201 0.000 1.139 133 T CB -0.681 68.095 68.868 -0.153 0.000 0.874 133 T HN 0.045 nan 8.240 nan 0.000 0.455 134 V N 2.344 122.192 119.914 -0.111 0.000 2.295 134 V HA -0.072 4.049 4.120 0.000 0.000 0.246 134 V C 3.298 179.357 176.094 -0.060 0.000 1.049 134 V CA 1.694 63.978 62.300 -0.026 0.000 1.024 134 V CB -1.477 30.452 31.823 0.176 0.000 0.648 134 V HN 0.692 nan 8.190 nan 0.000 0.447 135 A N -0.288 122.506 122.820 -0.043 0.000 1.892 135 A HA -0.226 4.094 4.320 0.000 0.000 0.218 135 A C 2.218 179.759 177.584 -0.072 0.000 1.188 135 A CA 2.169 54.183 52.037 -0.038 0.000 0.631 135 A CB -0.606 18.368 19.000 -0.043 0.000 0.822 135 A HN 0.506 nan 8.150 nan 0.000 0.447 136 L N -0.979 120.158 121.223 -0.143 0.000 2.027 136 L HA -0.159 4.181 4.340 0.000 0.000 0.206 136 L C 3.137 179.835 176.870 -0.287 0.000 1.074 136 L CA 1.015 55.763 54.840 -0.153 0.000 0.745 136 L CB -0.592 41.362 42.059 -0.175 0.000 0.898 136 L HN 0.433 nan 8.230 nan 0.000 0.433 137 A N 0.101 122.555 122.820 -0.610 0.000 1.892 137 A HA -0.272 4.048 4.320 0.000 0.000 0.218 137 A C 2.174 179.617 177.584 -0.234 0.000 1.188 137 A CA 2.093 53.575 52.037 -0.925 0.000 0.631 137 A CB -0.563 17.930 19.000 -0.845 0.000 0.822 137 A HN 0.500 nan 8.150 nan 0.000 0.447 138 E N -1.785 118.350 120.200 -0.108 0.000 2.106 138 E HA -0.217 4.133 4.350 0.000 0.000 0.192 138 E C 1.974 178.609 176.600 0.059 0.000 0.984 138 E CA 1.287 57.690 56.400 0.006 0.000 0.806 138 E CB -0.286 29.430 29.700 0.026 0.000 0.750 138 E HN 0.881 nan 8.360 nan 0.000 0.458 139 H N 0.488 119.535 119.070 -0.038 0.000 2.423 139 H HA -0.028 4.528 4.556 0.000 0.000 0.297 139 H C 1.761 177.105 175.328 0.027 0.000 1.075 139 H CA 1.394 57.440 56.048 -0.004 0.000 1.342 139 H CB 0.089 29.844 29.762 -0.013 0.000 1.395 139 H HN 0.080 nan 8.280 nan 0.000 0.530 140 I N -1.403 119.175 120.570 0.013 0.000 2.494 140 I HA -0.067 4.103 4.170 0.000 0.000 0.250 140 I C 1.560 177.715 176.117 0.063 0.000 1.112 140 I CA 0.943 62.260 61.300 0.029 0.000 1.438 140 I CB 0.190 38.327 38.000 0.227 0.000 1.111 140 I HN 0.096 nan 8.210 nan 0.000 0.431 141 S N -0.508 115.272 115.700 0.133 0.000 2.559 141 S HA 0.309 4.779 4.470 0.000 0.000 0.226 141 S C 1.336 175.975 174.600 0.065 0.000 1.000 141 S CA 0.521 58.793 58.200 0.121 0.000 0.948 141 S CB 0.971 64.305 63.200 0.223 0.000 0.870 141 S HN 0.646 nan 8.310 nan 0.000 0.497 142 G N 2.656 111.480 108.800 0.041 0.000 2.458 142 G HA2 -0.334 3.626 3.960 0.000 0.000 0.237 142 G HA3 -0.334 3.626 3.960 0.000 0.000 0.237 142 G C 0.048 174.972 174.900 0.041 0.000 1.113 142 G CA 0.559 45.678 45.100 0.031 0.000 0.655 142 G HN 0.718 nan 8.290 nan 0.000 0.513 143 N N -1.450 117.282 118.700 0.054 0.000 3.157 143 N HA 0.598 5.338 4.740 0.000 0.000 0.291 143 N C 0.729 176.283 175.510 0.074 0.000 1.515 143 N CA 0.147 53.229 53.050 0.053 0.000 0.807 143 N CB 0.941 39.456 38.487 0.046 0.000 1.672 143 N HN 0.361 nan 8.380 nan 0.000 0.592 144 V N -0.153 119.800 119.914 0.065 0.000 2.379 144 V HA 0.081 4.201 4.120 0.000 0.000 0.243 144 V C -1.101 175.060 176.094 0.111 0.000 1.035 144 V CA 1.417 63.764 62.300 0.077 0.000 1.035 144 V CB -1.408 30.444 31.823 0.049 0.000 0.673 144 V HN 0.603 nan 8.190 nan 0.000 0.457 145 P HA -0.111 nan 4.420 nan 0.000 0.216 145 P C 1.159 178.497 177.300 0.064 0.000 1.150 145 P CA 1.357 64.494 63.100 0.062 0.000 0.843 145 P CB -0.075 31.650 31.700 0.042 0.000 0.787 146 N N -1.475 117.269 118.700 0.074 0.000 2.216 146 N HA -0.099 4.641 4.740 0.000 0.000 0.183 146 N C 1.457 177.010 175.510 0.071 0.000 1.017 146 N CA 0.735 53.816 53.050 0.053 0.000 0.861 146 N CB -1.153 37.363 38.487 0.048 0.000 0.986 146 N HN 0.137 nan 8.380 nan 0.000 0.428 147 F N 1.705 121.643 119.950 -0.020 0.000 2.134 147 F HA -0.139 4.389 4.527 0.000 0.000 0.299 147 F C 2.002 177.783 175.800 -0.031 0.000 1.097 147 F CA 0.899 58.885 58.000 -0.023 0.000 1.264 147 F CB -0.176 38.813 39.000 -0.018 0.000 1.001 147 F HN -0.218 nan 8.300 nan 0.000 0.479 148 V N 0.134 120.132 119.914 0.140 0.000 2.594 148 V HA -0.264 3.856 4.120 0.000 0.000 0.253 148 V C 2.241 178.291 176.094 -0.074 0.000 1.069 148 V CA 2.081 64.408 62.300 0.045 0.000 1.082 148 V CB -0.625 31.246 31.823 0.080 0.000 0.680 148 V HN 0.287 nan 8.190 nan 0.000 0.469 149 E N 0.135 120.283 120.200 -0.086 0.000 2.158 149 E HA -0.117 4.233 4.350 0.000 0.000 0.191 149 E C 2.272 178.759 176.600 -0.189 0.000 0.982 149 E CA 1.364 57.702 56.400 -0.104 0.000 0.823 149 E CB -0.410 29.245 29.700 -0.075 0.000 0.766 149 E HN 0.553 nan 8.360 nan 0.000 0.468 150 T N 0.516 114.907 114.554 -0.271 0.000 2.833 150 T HA -0.149 4.201 4.350 0.000 0.000 0.269 150 T C 1.816 176.303 174.700 -0.354 0.000 1.054 150 T CA 1.468 63.343 62.100 -0.374 0.000 1.135 150 T CB -0.180 68.439 68.868 -0.415 0.000 0.869 150 T HN 0.190 nan 8.240 nan 0.000 0.466 151 M N 1.121 120.532 119.600 -0.315 0.000 2.117 151 M HA -0.077 4.403 4.480 0.000 0.000 0.262 151 M C 2.098 178.370 176.300 -0.047 0.000 1.065 151 M CA 1.269 56.467 55.300 -0.170 0.000 1.114 151 M CB -0.321 32.158 32.600 -0.202 0.000 1.361 151 M HN 0.110 nan 8.290 nan 0.000 0.408 152 N N 0.172 118.832 118.700 -0.066 0.000 2.354 152 N HA -0.089 4.651 4.740 0.000 0.000 0.179 152 N C 1.468 176.880 175.510 -0.164 0.000 1.021 152 N CA 0.773 53.785 53.050 -0.062 0.000 0.887 152 N CB -0.250 38.200 38.487 -0.060 0.000 0.974 152 N HN 0.381 nan 8.380 nan 0.000 0.437 153 K N 0.387 120.633 120.400 -0.257 0.000 2.020 153 K HA -0.181 4.139 4.320 0.000 0.000 0.212 153 K C 1.378 177.739 176.600 -0.397 0.000 1.050 153 K CA 1.427 57.501 56.287 -0.355 0.000 0.929 153 K CB -0.166 32.023 32.500 -0.518 0.000 0.714 153 K HN 0.080 nan 8.250 nan 0.000 0.443 154 Y N 0.522 120.602 120.300 -0.368 0.000 2.352 154 Y HA -0.124 4.426 4.550 0.000 0.000 0.292 154 Y C 2.178 177.557 175.900 -0.868 0.000 1.136 154 Y CA 0.433 58.097 58.100 -0.727 0.000 1.227 154 Y CB -0.315 37.608 38.460 -0.895 0.000 0.991 154 Y HN -0.110 nan 8.280 nan 0.000 0.545 155 V N -0.152 119.567 119.914 -0.325 0.000 2.332 155 V HA -0.307 3.813 4.120 0.000 0.000 0.248 155 V C 2.258 178.270 176.094 -0.136 0.000 1.055 155 V CA 1.826 64.012 62.300 -0.190 0.000 1.038 155 V CB -0.409 31.351 31.823 -0.105 0.000 0.651 155 V HN 0.364 nan 8.190 nan 0.000 0.450 156 Q N -0.493 119.220 119.800 -0.144 0.000 2.049 156 Q HA -0.186 4.155 4.340 0.000 0.000 0.198 156 Q C 2.229 178.199 176.000 -0.051 0.000 0.971 156 Q CA 1.635 57.389 55.803 -0.082 0.000 0.833 156 Q CB -0.431 28.250 28.738 -0.095 0.000 0.896 156 Q HN 0.748 nan 8.270 nan 0.000 0.434 157 Q N -0.472 119.269 119.800 -0.100 0.000 2.167 157 Q HA -0.097 4.243 4.340 0.000 0.000 0.202 157 Q C 1.180 177.266 176.000 0.143 0.000 0.970 157 Q CA 0.796 56.594 55.803 -0.008 0.000 0.855 157 Q CB 0.120 28.844 28.738 -0.024 0.000 0.911 157 Q HN 0.198 nan 8.270 nan 0.000 0.438 158 F N -0.298 119.602 119.950 -0.084 0.000 2.661 158 F HA 0.232 4.759 4.527 0.000 0.000 0.298 158 F C 1.613 177.418 175.800 0.009 0.000 1.137 158 F CA 0.841 58.788 58.000 -0.089 0.000 1.454 158 F CB -0.344 38.562 39.000 -0.156 0.000 1.103 158 F HN 0.240 nan 8.300 nan 0.000 0.577 159 G N 1.080 109.980 108.800 0.167 0.000 2.171 159 G HA2 -0.264 3.696 3.960 0.000 0.000 0.238 159 G HA3 -0.264 3.696 3.960 0.000 0.000 0.238 159 G C -0.069 174.879 174.900 0.081 0.000 1.039 159 G CA -0.056 45.104 45.100 0.101 0.000 0.759 159 G HN 0.294 nan 8.290 nan 0.000 0.501 160 L N -0.886 120.383 121.223 0.076 0.000 2.343 160 L HA 0.639 4.980 4.340 0.000 0.000 0.275 160 L C 1.271 178.155 176.870 0.023 0.000 1.056 160 L CA -0.634 54.240 54.840 0.056 0.000 0.804 160 L CB 1.679 43.774 42.059 0.061 0.000 1.203 160 L HN 0.142 nan 8.230 nan 0.000 0.440 161 K N 0.720 121.134 120.400 0.024 0.000 2.440 161 K HA 0.194 4.514 4.320 0.000 0.000 0.207 161 K C 0.221 176.846 176.600 0.041 0.000 1.112 161 K CA 0.089 56.388 56.287 0.021 0.000 1.036 161 K CB 0.674 33.181 32.500 0.012 0.000 0.935 161 K HN 0.609 nan 8.250 nan 0.000 0.564 162 N N 0.844 119.577 118.700 0.056 0.000 2.377 162 N HA 0.105 4.845 4.740 0.000 0.000 0.259 162 N C -1.301 174.327 175.510 0.197 0.000 1.332 162 N CA 0.042 53.163 53.050 0.119 0.000 0.877 162 N CB 1.842 40.358 38.487 0.047 0.000 1.299 162 N HN -0.048 nan 8.380 nan 0.000 0.501 163 T N 0.687 115.243 114.554 0.004 0.000 2.841 163 T HA 0.431 4.782 4.350 0.000 0.000 0.283 163 T C -0.710 173.550 174.700 -0.734 0.000 1.000 163 T CA -0.555 61.319 62.100 -0.377 0.000 0.977 163 T CB 2.028 70.680 68.868 -0.361 0.000 0.979 163 T HN 0.070 nan 8.240 nan 0.000 0.446 164 N N 1.483 119.356 118.700 -1.379 0.000 2.425 164 N HA 0.527 5.268 4.740 0.000 0.000 0.289 164 N C -1.864 173.067 175.510 -0.966 0.000 1.074 164 N CA -0.557 51.857 53.050 -1.060 0.000 0.905 164 N CB 0.854 38.799 38.487 -0.903 0.000 1.586 164 N HN 0.305 nan 8.380 nan 0.000 0.490 165 F N 0.681 120.463 119.950 -0.280 0.000 2.422 165 F HA 0.389 4.916 4.527 0.000 0.000 0.333 165 F C 1.639 177.356 175.800 -0.139 0.000 1.095 165 F CA -0.570 57.317 58.000 -0.187 0.000 1.038 165 F CB 2.126 41.051 39.000 -0.126 0.000 1.156 165 F HN 0.588 nan 8.300 nan 0.000 0.483 166 T N -3.342 111.268 114.554 0.093 0.000 3.043 166 T HA 0.269 4.619 4.350 0.000 0.000 0.272 166 T C 0.182 174.897 174.700 0.025 0.000 0.990 166 T CA 0.345 62.470 62.100 0.043 0.000 0.897 166 T CB -0.287 68.597 68.868 0.026 0.000 1.111 166 T HN 0.676 nan 8.240 nan 0.000 0.529 167 T N -1.162 113.389 114.554 -0.005 0.000 2.821 167 T HA 0.574 4.924 4.350 0.000 0.000 0.306 167 T C -2.912 171.665 174.700 -0.206 0.000 1.313 167 T CA -1.309 60.671 62.100 -0.201 0.000 1.012 167 T CB 2.027 70.633 68.868 -0.437 0.000 1.298 167 T HN -0.234 nan 8.240 nan 0.000 0.502 168 P HA 0.157 nan 4.420 nan 0.000 0.255 168 P C 0.445 177.647 177.300 -0.163 0.000 1.248 168 P CA 0.579 63.592 63.100 -0.146 0.000 0.807 168 P CB -0.286 31.328 31.700 -0.143 0.000 1.150 169 H N -3.388 115.672 119.070 -0.017 0.000 3.017 169 H HA 0.486 5.042 4.556 0.000 0.000 0.255 169 H C 1.321 176.643 175.328 -0.009 0.000 0.990 169 H CA 0.498 56.517 56.048 -0.048 0.000 1.205 169 H CB -0.430 29.279 29.762 -0.088 0.000 1.460 169 H HN 0.072 nan 8.280 nan 0.000 0.478 170 G N 0.642 109.577 108.800 0.224 0.000 2.148 170 G HA2 -0.242 3.718 3.960 0.000 0.000 0.203 170 G HA3 -0.242 3.718 3.960 0.000 0.000 0.203 170 G C -0.122 174.928 174.900 0.249 0.000 0.993 170 G CA -0.198 45.027 45.100 0.210 0.000 0.661 170 G HN 0.544 nan 8.290 nan 0.000 0.518 171 L N 1.763 123.227 121.223 0.402 0.000 2.525 171 L HA 0.495 4.836 4.340 0.000 0.000 0.278 171 L C 0.140 177.144 176.870 0.223 0.000 1.218 171 L CA -0.467 54.522 54.840 0.248 0.000 0.878 171 L CB 0.324 42.544 42.059 0.269 0.000 1.127 171 L HN 0.162 nan 8.230 nan 0.000 0.492 172 D N 3.243 123.755 120.400 0.187 0.000 2.423 172 D HA 0.267 4.907 4.640 0.000 0.000 0.238 172 D C -0.538 175.925 176.300 0.270 0.000 1.142 172 D CA 0.630 54.797 54.000 0.278 0.000 0.884 172 D CB 0.568 41.473 40.800 0.174 0.000 1.199 172 D HN 0.635 nan 8.370 nan 0.000 0.438 173 D N 0.570 121.177 120.400 0.345 0.000 2.795 173 D HA 0.095 4.735 4.640 0.000 0.000 0.206 173 D C -2.469 173.938 176.300 0.179 0.000 1.278 173 D CA -1.262 52.870 54.000 0.220 0.000 0.839 173 D CB 1.948 42.828 40.800 0.134 0.000 1.700 173 D HN -0.029 nan 8.370 nan 0.000 0.549 174 P HA 0.004 nan 4.420 nan 0.000 0.234 174 P C 0.378 177.688 177.300 0.016 0.000 1.167 174 P CA 0.394 63.543 63.100 0.081 0.000 0.763 174 P CB 0.368 32.154 31.700 0.143 0.000 0.835 175 N N -0.515 118.216 118.700 0.051 0.000 2.336 175 N HA 0.005 4.745 4.740 0.000 0.000 0.189 175 N C 0.556 176.074 175.510 0.014 0.000 1.113 175 N CA 0.330 53.432 53.050 0.087 0.000 0.858 175 N CB 0.233 38.751 38.487 0.051 0.000 0.970 175 N HN 0.380 nan 8.380 nan 0.000 0.471 176 Q N 0.644 120.407 119.800 -0.063 0.000 2.341 176 Q HA 0.333 4.673 4.340 0.000 0.000 0.268 176 Q C -1.608 174.226 176.000 -0.275 0.000 1.013 176 Q CA -0.745 54.923 55.803 -0.226 0.000 0.798 176 Q CB 0.783 29.485 28.738 -0.061 0.000 1.253 176 Q HN 0.192 nan 8.270 nan 0.000 0.457 177 Y N -0.219 119.903 120.300 -0.297 0.000 2.656 177 Y HA 0.808 5.358 4.550 0.000 0.000 0.334 177 Y C -1.020 174.714 175.900 -0.277 0.000 1.179 177 Y CA -0.966 56.956 58.100 -0.297 0.000 1.050 177 Y CB 1.341 39.623 38.460 -0.296 0.000 1.308 177 Y HN 0.460 nan 8.280 nan 0.000 0.456 178 S N 0.290 115.995 115.700 0.008 0.000 2.843 178 S HA 0.881 5.351 4.470 0.000 0.000 0.301 178 S C -1.386 173.256 174.600 0.071 0.000 1.206 178 S CA -0.064 58.125 58.200 -0.018 0.000 0.875 178 S CB 1.116 64.299 63.200 -0.029 0.000 1.248 178 S HN 1.580 nan 8.310 nan 0.000 0.555 179 S N -0.157 115.577 115.700 0.056 0.000 2.638 179 S HA 0.764 5.234 4.470 0.000 0.000 0.274 179 S C 0.830 175.464 174.600 0.057 0.000 1.157 179 S CA -0.030 58.202 58.200 0.053 0.000 0.826 179 S CB 0.800 64.021 63.200 0.034 0.000 1.139 179 S HN 1.362 nan 8.310 nan 0.000 0.474 180 A N 1.355 124.204 122.820 0.048 0.000 1.908 180 A HA -0.065 4.255 4.320 0.000 0.000 0.218 180 A C 2.176 179.786 177.584 0.043 0.000 1.181 180 A CA 1.715 53.785 52.037 0.055 0.000 0.627 180 A CB -0.889 18.137 19.000 0.044 0.000 0.818 180 A HN 0.848 nan 8.150 nan 0.000 0.445 181 R N -0.600 119.914 120.500 0.022 0.000 2.075 181 R HA -0.141 4.199 4.340 0.000 0.000 0.232 181 R C 1.322 177.639 176.300 0.029 0.000 1.126 181 R CA 1.706 57.814 56.100 0.014 0.000 0.963 181 R CB -0.351 29.949 30.300 -0.001 0.000 0.858 181 R HN 0.432 nan 8.270 nan 0.000 0.435 182 D N 0.187 120.613 120.400 0.043 0.000 2.144 182 D HA -0.156 4.484 4.640 0.000 0.000 0.199 182 D C 1.870 178.226 176.300 0.094 0.000 0.984 182 D CA 1.069 55.109 54.000 0.068 0.000 0.834 182 D CB -0.025 40.809 40.800 0.056 0.000 0.955 182 D HN 0.182 nan 8.370 nan 0.000 0.465 183 M N 0.258 119.912 119.600 0.090 0.000 2.229 183 M HA 0.014 4.495 4.480 0.000 0.000 0.264 183 M C 2.184 178.528 176.300 0.073 0.000 1.063 183 M CA 0.565 55.930 55.300 0.107 0.000 1.114 183 M CB -0.819 31.851 32.600 0.116 0.000 1.387 183 M HN -0.032 nan 8.290 nan 0.000 0.420 184 A N 0.499 123.348 122.820 0.047 0.000 1.902 184 A HA -0.130 4.190 4.320 0.000 0.000 0.217 184 A C 2.194 179.769 177.584 -0.015 0.000 1.181 184 A CA 1.307 53.353 52.037 0.014 0.000 0.623 184 A CB -0.786 18.217 19.000 0.004 0.000 0.818 184 A HN 0.444 nan 8.150 nan 0.000 0.443 185 I N -0.387 120.179 120.570 -0.007 0.000 2.226 185 I HA -0.250 3.920 4.170 0.000 0.000 0.245 185 I C 2.234 178.310 176.117 -0.068 0.000 1.100 185 I CA 1.237 62.508 61.300 -0.050 0.000 1.374 185 I CB -0.288 37.715 38.000 0.006 0.000 1.057 185 I HN 0.298 nan 8.210 nan 0.000 0.413 186 I N 0.542 121.133 120.570 0.036 0.000 2.252 186 I HA -0.195 3.975 4.170 0.000 0.000 0.245 186 I C 2.625 178.742 176.117 0.000 0.000 1.102 186 I CA 1.619 62.959 61.300 0.066 0.000 1.385 186 I CB -0.809 37.321 38.000 0.216 0.000 1.064 186 I HN 0.249 nan 8.210 nan 0.000 0.414 187 G N 0.288 109.086 108.800 -0.003 0.000 2.422 187 G HA2 -0.163 3.797 3.960 0.000 0.000 0.218 187 G HA3 -0.163 3.797 3.960 0.000 0.000 0.218 187 G C 1.859 176.683 174.900 -0.125 0.000 1.140 187 G CA 0.698 45.765 45.100 -0.054 0.000 0.775 187 G HN 0.473 nan 8.290 nan 0.000 0.545 188 A N 0.127 122.878 122.820 -0.114 0.000 1.972 188 A HA -0.077 4.243 4.320 0.000 0.000 0.219 188 A C 2.145 179.642 177.584 -0.145 0.000 1.169 188 A CA 1.579 53.568 52.037 -0.079 0.000 0.635 188 A CB -0.639 18.280 19.000 -0.133 0.000 0.810 188 A HN 0.432 nan 8.150 nan 0.000 0.446 189 H N -0.413 118.507 119.070 -0.252 0.000 2.357 189 H HA -0.021 4.535 4.556 0.000 0.000 0.301 189 H C 2.114 177.459 175.328 0.027 0.000 1.082 189 H CA 1.693 57.579 56.048 -0.270 0.000 1.342 189 H CB -0.155 29.070 29.762 -0.895 0.000 1.389 189 H HN 0.506 nan 8.280 nan 0.000 0.511 190 I N 0.491 121.158 120.570 0.162 0.000 2.127 190 I HA -0.281 3.889 4.170 0.000 0.000 0.241 190 I C 2.445 178.521 176.117 -0.069 0.000 1.075 190 I CA 1.226 62.606 61.300 0.134 0.000 1.334 190 I CB -0.293 37.722 38.000 0.025 0.000 1.040 190 I HN 0.103 nan 8.210 nan 0.000 0.405 191 I N 0.140 120.527 120.570 -0.306 0.000 2.179 191 I HA -0.308 3.862 4.170 0.000 0.000 0.242 191 I C 2.790 178.793 176.117 -0.190 0.000 1.088 191 I CA 1.464 62.434 61.300 -0.549 0.000 1.357 191 I CB -0.387 37.045 38.000 -0.947 0.000 1.051 191 I HN 0.181 nan 8.210 nan 0.000 0.409 192 R N 0.860 121.364 120.500 0.006 0.000 2.057 192 R HA -0.146 4.194 4.340 0.000 0.000 0.229 192 R C 1.692 178.030 176.300 0.063 0.000 1.136 192 R CA 1.832 57.990 56.100 0.097 0.000 0.952 192 R CB -0.044 30.272 30.300 0.026 0.000 0.848 192 R HN 0.275 nan 8.270 nan 0.000 0.430 193 D N -0.048 120.413 120.400 0.102 0.000 2.289 193 D HA -0.002 4.638 4.640 0.000 0.000 0.207 193 D C 0.479 176.794 176.300 0.025 0.000 0.966 193 D CA 0.824 54.887 54.000 0.105 0.000 0.868 193 D CB 0.428 41.364 40.800 0.226 0.000 0.943 193 D HN 0.268 nan 8.370 nan 0.000 0.514 194 L N 1.355 122.590 121.223 0.020 0.000 2.913 194 L HA 0.196 4.536 4.340 0.000 0.000 0.283 194 L C -1.745 175.156 176.870 0.052 0.000 1.336 194 L CA -1.046 53.795 54.840 0.002 0.000 0.815 194 L CB 1.843 43.885 42.059 -0.027 0.000 1.188 194 L HN -0.222 nan 8.230 nan 0.000 0.551 195 P HA -0.193 nan 4.420 nan 0.000 0.218 195 P C 1.199 178.554 177.300 0.092 0.000 1.148 195 P CA 1.256 64.398 63.100 0.070 0.000 0.822 195 P CB 0.673 32.397 31.700 0.040 0.000 0.784 196 E N 0.542 120.776 120.200 0.057 0.000 2.072 196 E HA -0.178 4.172 4.350 0.000 0.000 0.190 196 E C 2.165 178.800 176.600 0.058 0.000 0.982 196 E CA 1.229 57.655 56.400 0.044 0.000 0.803 196 E CB -0.727 28.986 29.700 0.022 0.000 0.755 196 E HN 0.243 nan 8.360 nan 0.000 0.453 197 E N -1.137 119.106 120.200 0.073 0.000 2.077 197 E HA -0.235 4.115 4.350 0.000 0.000 0.193 197 E C 1.903 178.633 176.600 0.216 0.000 0.989 197 E CA 1.100 57.564 56.400 0.106 0.000 0.800 197 E CB -0.441 29.319 29.700 0.100 0.000 0.746 197 E HN 0.387 nan 8.360 nan 0.000 0.452 198 Y N 1.491 121.844 120.300 0.089 0.000 2.315 198 Y HA -0.159 4.391 4.550 0.000 0.000 0.288 198 Y C 1.597 177.586 175.900 0.148 0.000 1.154 198 Y CA 1.613 59.751 58.100 0.064 0.000 1.229 198 Y CB 0.036 38.420 38.460 -0.126 0.000 0.980 198 Y HN -0.049 nan 8.280 nan 0.000 0.540 199 K N -0.029 120.345 120.400 -0.044 0.000 2.211 199 K HA -0.163 4.157 4.320 0.000 0.000 0.204 199 K C 1.889 178.406 176.600 -0.139 0.000 1.047 199 K CA 1.691 57.904 56.287 -0.124 0.000 0.935 199 K CB -0.253 32.225 32.500 -0.038 0.000 0.728 199 K HN 0.416 nan 8.250 nan 0.000 0.452 200 I N -0.243 120.282 120.570 -0.076 0.000 2.546 200 I HA -0.231 3.940 4.170 0.000 0.000 0.255 200 I C 1.434 177.417 176.117 -0.223 0.000 1.163 200 I CA 1.050 62.261 61.300 -0.149 0.000 1.457 200 I CB -0.196 37.696 38.000 -0.181 0.000 1.092 200 I HN 0.126 nan 8.210 nan 0.000 0.434 201 Y N 0.824 120.935 120.300 -0.315 0.000 2.569 201 Y HA -0.170 4.380 4.550 0.000 0.000 0.293 201 Y C 2.517 178.240 175.900 -0.295 0.000 1.144 201 Y CA 1.104 59.021 58.100 -0.306 0.000 1.321 201 Y CB -0.197 37.997 38.460 -0.443 0.000 0.982 201 Y HN 0.224 nan 8.280 nan 0.000 0.558 202 S N -1.368 114.218 115.700 -0.191 0.000 2.572 202 S HA 0.120 4.590 4.470 0.000 0.000 0.228 202 S C 0.039 174.521 174.600 -0.198 0.000 0.963 202 S CA -0.533 57.552 58.200 -0.191 0.000 0.939 202 S CB -0.264 62.816 63.200 -0.201 0.000 0.804 202 S HN 0.270 nan 8.310 nan 0.000 0.480 203 E N 1.721 121.820 120.200 -0.169 0.000 2.344 203 E HA 0.186 4.536 4.350 0.000 0.000 0.270 203 E C 0.450 176.970 176.600 -0.133 0.000 1.021 203 E CA -0.200 56.118 56.400 -0.136 0.000 0.887 203 E CB 0.691 30.327 29.700 -0.107 0.000 0.997 203 E HN 0.293 nan 8.360 nan 0.000 0.429 204 K N 1.884 122.195 120.400 -0.147 0.000 2.305 204 K HA -0.045 4.275 4.320 0.000 0.000 0.199 204 K C -0.198 176.503 176.600 0.167 0.000 1.047 204 K CA 0.805 56.991 56.287 -0.169 0.000 0.976 204 K CB 0.126 32.415 32.500 -0.352 0.000 0.765 204 K HN 0.570 nan 8.250 nan 0.000 0.474 205 D N -1.920 118.568 120.400 0.146 0.000 2.665 205 D HA 0.320 4.960 4.640 0.000 0.000 0.287 205 D C -1.247 175.203 176.300 0.250 0.000 1.266 205 D CA -0.797 53.328 54.000 0.208 0.000 0.830 205 D CB 0.806 41.729 40.800 0.205 0.000 1.356 205 D HN -0.162 nan 8.370 nan 0.000 0.437 206 F N -0.245 119.748 119.950 0.071 0.000 2.604 206 F HA 0.607 5.134 4.527 0.000 0.000 0.316 206 F C -1.676 174.184 175.800 0.099 0.000 1.136 206 F CA -0.346 57.693 58.000 0.066 0.000 0.989 206 F CB 2.329 41.356 39.000 0.045 0.000 1.258 206 F HN 0.409 nan 8.300 nan 0.000 0.451 207 T N 6.695 121.075 114.554 -0.290 0.000 2.794 207 T HA 0.676 5.027 4.350 0.000 0.000 0.280 207 T C -1.722 172.618 174.700 -0.601 0.000 0.987 207 T CA -0.266 61.630 62.100 -0.340 0.000 0.993 207 T CB 0.919 69.707 68.868 -0.133 0.000 0.939 207 T HN 0.482 nan 8.240 nan 0.000 0.449 208 F N 3.209 122.818 119.950 -0.569 0.000 2.641 208 F HA 0.456 4.983 4.527 0.000 0.000 0.308 208 F C 0.053 175.742 175.800 -0.185 0.000 1.105 208 F CA -0.785 56.954 58.000 -0.435 0.000 0.964 208 F CB 1.416 40.096 39.000 -0.533 0.000 1.294 208 F HN 0.530 nan 8.300 nan 0.000 0.442 209 N N 3.791 121.827 118.700 -1.107 0.000 2.716 209 N HA -0.280 4.460 4.740 0.000 0.000 0.250 209 N C 0.196 175.520 175.510 -0.309 0.000 1.033 209 N CA 1.656 54.326 53.050 -0.634 0.000 0.727 209 N CB -0.681 37.611 38.487 -0.326 0.000 0.950 209 N HN 0.826 nan 8.380 nan 0.000 0.541 210 K N -2.473 117.756 120.400 -0.285 0.000 3.426 210 K HA -0.221 4.099 4.320 0.000 0.000 0.315 210 K C -0.103 176.393 176.600 -0.173 0.000 1.293 210 K CA 1.493 57.664 56.287 -0.193 0.000 0.955 210 K CB -0.903 31.498 32.500 -0.164 0.000 1.238 210 K HN 0.422 nan 8.250 nan 0.000 0.441 211 I N 1.412 121.878 120.570 -0.175 0.000 2.354 211 I HA 0.208 4.378 4.170 0.000 0.000 0.292 211 I C 0.195 176.262 176.117 -0.084 0.000 0.989 211 I CA -0.442 60.762 61.300 -0.160 0.000 1.188 211 I CB 1.522 39.372 38.000 -0.250 0.000 1.342 211 I HN 0.021 nan 8.210 nan 0.000 0.457 212 K N 6.755 127.123 120.400 -0.052 0.000 2.240 212 K HA 0.466 4.787 4.320 0.000 0.000 0.271 212 K C -0.835 175.794 176.600 0.048 0.000 1.018 212 K CA -0.427 55.855 56.287 -0.009 0.000 0.874 212 K CB 1.189 33.686 32.500 -0.005 0.000 1.098 212 K HN 0.622 nan 8.250 nan 0.000 0.458 213 Q N 3.845 123.707 119.800 0.104 0.000 2.413 213 Q HA 0.481 4.821 4.340 0.000 0.000 0.276 213 Q C -2.559 173.540 176.000 0.164 0.000 1.099 213 Q CA -2.281 53.602 55.803 0.134 0.000 0.814 213 Q CB 2.466 31.309 28.738 0.176 0.000 1.379 213 Q HN 0.461 nan 8.270 nan 0.000 0.436 214 P HA 0.034 nan 4.420 nan 0.000 0.286 214 P C -0.829 176.609 177.300 0.230 0.000 1.261 214 P CA -0.565 62.665 63.100 0.218 0.000 0.821 214 P CB 0.715 32.508 31.700 0.155 0.000 1.013 215 N N 2.546 121.415 118.700 0.282 0.000 2.359 215 N HA -0.090 4.650 4.740 0.000 0.000 0.261 215 N C 0.970 176.667 175.510 0.311 0.000 1.267 215 N CA 0.282 53.479 53.050 0.245 0.000 0.864 215 N CB 0.325 38.914 38.487 0.170 0.000 1.063 215 N HN 0.184 nan 8.380 nan 0.000 0.474 216 R N 1.760 122.382 120.500 0.204 0.000 2.313 216 R HA -0.004 4.336 4.340 0.000 0.000 0.199 216 R C 0.037 176.472 176.300 0.225 0.000 0.958 216 R CA 0.014 56.219 56.100 0.176 0.000 1.047 216 R CB -0.861 29.512 30.300 0.121 0.000 0.955 216 R HN 0.501 nan 8.270 nan 0.000 0.481 217 N N 1.283 120.146 118.700 0.272 0.000 2.508 217 N HA 0.013 4.753 4.740 0.000 0.000 0.253 217 N C 1.069 176.814 175.510 0.392 0.000 1.145 217 N CA 0.043 53.248 53.050 0.259 0.000 0.973 217 N CB 0.715 39.318 38.487 0.192 0.000 1.305 217 N HN 0.141 nan 8.380 nan 0.000 0.506 218 G N 2.827 111.827 108.800 0.333 0.000 2.485 218 G HA2 -0.217 3.743 3.960 0.000 0.000 0.221 218 G HA3 -0.217 3.743 3.960 0.000 0.000 0.221 218 G C 1.346 176.519 174.900 0.455 0.000 1.115 218 G CA 0.468 45.797 45.100 0.382 0.000 0.751 218 G HN 0.631 nan 8.290 nan 0.000 0.567 219 L N -0.073 121.321 121.223 0.286 0.000 2.450 219 L HA 0.032 4.372 4.340 0.000 0.000 0.224 219 L C 2.522 179.494 176.870 0.169 0.000 1.149 219 L CA 0.152 55.115 54.840 0.204 0.000 0.816 219 L CB -0.265 41.882 42.059 0.147 0.000 0.932 219 L HN 0.227 nan 8.230 nan 0.000 0.449 220 L N -1.665 119.648 121.223 0.149 0.000 2.376 220 L HA -0.140 4.200 4.340 0.000 0.000 0.219 220 L C 2.001 178.742 176.870 -0.214 0.000 1.133 220 L CA 0.755 55.520 54.840 -0.126 0.000 0.816 220 L CB -0.342 41.472 42.059 -0.409 0.000 0.933 220 L HN 0.478 nan 8.230 nan 0.000 0.449 221 W N -0.398 120.922 121.300 0.033 0.000 3.290 221 W HA 0.052 4.712 4.660 0.001 0.000 0.287 221 W C 0.532 177.067 176.519 0.026 0.000 1.288 221 W CA -0.265 57.096 57.345 0.027 0.000 1.725 221 W CB 0.176 29.653 29.460 0.028 0.000 1.103 221 W HN 0.022 nan 8.180 nan 0.000 0.670 222 D N 1.354 121.875 120.400 0.202 0.000 2.402 222 D HA 0.061 4.701 4.640 0.000 0.000 0.235 222 D C 1.053 177.404 176.300 0.085 0.000 1.226 222 D CA 0.381 54.465 54.000 0.141 0.000 0.918 222 D CB 0.800 41.677 40.800 0.128 0.000 1.043 222 D HN -0.005 nan 8.370 nan 0.000 0.506 223 K N 0.814 121.259 120.400 0.076 0.000 2.360 223 K HA -0.102 4.218 4.320 0.000 0.000 0.201 223 K C 1.656 178.275 176.600 0.032 0.000 1.046 223 K CA 1.167 57.479 56.287 0.042 0.000 0.945 223 K CB 0.104 32.629 32.500 0.041 0.000 0.750 223 K HN 0.417 nan 8.250 nan 0.000 0.464 224 T N -1.413 113.167 114.554 0.044 0.000 3.169 224 T HA 0.209 4.559 4.350 0.000 0.000 0.250 224 T C 0.443 175.164 174.700 0.036 0.000 1.111 224 T CA -0.169 61.953 62.100 0.036 0.000 1.010 224 T CB -0.189 68.704 68.868 0.043 0.000 0.984 224 T HN 0.090 nan 8.240 nan 0.000 0.537 225 I N 0.320 120.914 120.570 0.040 0.000 2.918 225 I HA 0.363 4.533 4.170 0.000 0.000 0.301 225 I C -1.551 174.582 176.117 0.028 0.000 1.312 225 I CA -1.086 60.243 61.300 0.048 0.000 1.007 225 I CB 2.074 40.140 38.000 0.111 0.000 1.281 225 I HN -0.128 nan 8.210 nan 0.000 0.440 226 N N 6.195 124.897 118.700 0.003 0.000 3.234 226 N HA 0.206 4.947 4.740 0.000 0.000 0.272 226 N C -0.906 174.628 175.510 0.040 0.000 1.254 226 N CA -0.174 52.873 53.050 -0.005 0.000 1.087 226 N CB 1.155 39.612 38.487 -0.050 0.000 1.356 226 N HN 0.173 nan 8.380 nan 0.000 0.511 227 V N 1.953 121.900 119.914 0.055 0.000 2.488 227 V HA 0.059 4.180 4.120 0.000 0.000 0.277 227 V C 0.814 176.927 176.094 0.032 0.000 1.046 227 V CA -0.079 62.264 62.300 0.073 0.000 0.986 227 V CB 1.202 33.077 31.823 0.088 0.000 0.989 227 V HN 0.513 nan 8.190 nan 0.000 0.475 228 D N 2.154 122.587 120.400 0.055 0.000 2.582 228 D HA 0.384 5.024 4.640 0.000 0.000 0.246 228 D C 0.229 176.512 176.300 -0.029 0.000 1.334 228 D CA 0.296 54.293 54.000 -0.006 0.000 0.805 228 D CB 0.887 41.688 40.800 0.002 0.000 1.087 228 D HN 0.662 nan 8.370 nan 0.000 0.499 229 G N -0.825 108.035 108.800 0.099 0.000 2.495 229 G HA2 0.446 4.406 3.960 0.000 0.000 0.294 229 G HA3 0.446 4.406 3.960 0.000 0.000 0.294 229 G C -0.467 174.532 174.900 0.165 0.000 1.397 229 G CA -0.190 45.004 45.100 0.156 0.000 0.790 229 G HN 0.087 nan 8.290 nan 0.000 0.486 230 M N -1.803 117.910 119.600 0.188 0.000 2.146 230 M HA 0.577 5.057 4.480 0.000 0.000 0.194 230 M C -0.293 176.206 176.300 0.331 0.000 1.652 230 M CA 0.416 55.877 55.300 0.268 0.000 0.986 230 M CB 0.884 33.585 32.600 0.169 0.000 1.496 230 M HN 0.435 nan 8.290 nan 0.000 0.576 231 K N 0.735 121.274 120.400 0.232 0.000 2.572 231 K HA 0.413 4.733 4.320 0.000 0.000 0.263 231 K C -1.375 175.329 176.600 0.174 0.000 0.932 231 K CA -0.267 56.146 56.287 0.211 0.000 0.838 231 K CB 1.655 34.296 32.500 0.235 0.000 1.366 231 K HN 0.339 nan 8.250 nan 0.000 0.425 232 T N -0.432 114.218 114.554 0.161 0.000 2.950 232 T HA 0.951 5.301 4.350 0.000 0.000 0.288 232 T C 0.150 174.945 174.700 0.158 0.000 1.035 232 T CA -0.457 61.748 62.100 0.175 0.000 1.028 232 T CB 1.807 70.790 68.868 0.192 0.000 1.109 232 T HN 0.787 nan 8.240 nan 0.000 0.514 233 G N 0.191 109.104 108.800 0.187 0.000 2.559 233 G HA2 0.647 4.608 3.960 0.000 0.000 0.291 233 G HA3 0.647 4.608 3.960 0.000 0.000 0.291 233 G C -1.876 173.122 174.900 0.165 0.000 1.424 233 G CA -0.926 44.235 45.100 0.101 0.000 0.786 233 G HN 1.386 nan 8.290 nan 0.000 0.485 234 H N -2.475 116.618 119.070 0.038 0.000 3.085 234 H HA 0.799 5.355 4.556 0.000 0.000 0.356 234 H C -1.110 174.141 175.328 -0.127 0.000 1.178 234 H CA -0.567 55.394 56.048 -0.147 0.000 1.214 234 H CB 2.028 31.581 29.762 -0.349 0.000 1.881 234 H HN 0.672 nan 8.280 nan 0.000 0.538 235 T N 1.119 115.618 114.554 -0.093 0.000 2.952 235 T HA 0.290 4.640 4.350 0.000 0.000 0.305 235 T C 0.481 175.112 174.700 -0.116 0.000 1.064 235 T CA -0.308 61.740 62.100 -0.086 0.000 1.008 235 T CB 1.520 70.353 68.868 -0.060 0.000 1.078 235 T HN 0.671 nan 8.240 nan 0.000 0.459 236 S N 2.769 118.407 115.700 -0.104 0.000 2.493 236 S HA -0.097 4.373 4.470 0.000 0.000 0.243 236 S C 1.935 176.445 174.600 -0.149 0.000 0.991 236 S CA 0.740 58.873 58.200 -0.110 0.000 0.957 236 S CB -0.088 63.062 63.200 -0.083 0.000 0.756 236 S HN 0.667 nan 8.310 nan 0.000 0.521 237 Q N 0.085 119.738 119.800 -0.246 0.000 2.297 237 Q HA 0.158 4.498 4.340 0.000 0.000 0.204 237 Q C 1.714 177.642 176.000 -0.121 0.000 0.962 237 Q CA 1.130 56.763 55.803 -0.283 0.000 0.879 237 Q CB -0.079 28.272 28.738 -0.644 0.000 0.947 237 Q HN 0.639 nan 8.270 nan 0.000 0.462 238 A N -1.770 121.004 122.820 -0.076 0.000 2.189 238 A HA 0.528 4.848 4.320 0.000 0.000 0.177 238 A C 0.826 178.414 177.584 0.006 0.000 1.745 238 A CA 0.793 52.826 52.037 -0.006 0.000 1.284 238 A CB 0.719 19.747 19.000 0.048 0.000 1.508 238 A HN 0.356 nan 8.150 nan 0.000 0.440 239 G N -1.275 107.498 108.800 -0.046 0.000 2.295 239 G HA2 0.166 4.126 3.960 0.000 0.000 0.195 239 G HA3 0.166 4.126 3.960 0.000 0.000 0.195 239 G C -1.059 173.745 174.900 -0.161 0.000 1.269 239 G CA -0.360 44.705 45.100 -0.059 0.000 1.170 239 G HN 0.566 nan 8.290 nan 0.000 0.511 240 Y N 1.899 122.281 120.300 0.136 0.000 2.420 240 Y HA 0.648 5.198 4.550 -0.000 0.000 0.334 240 Y C 0.668 176.655 175.900 0.144 0.000 1.094 240 Y CA -0.015 58.187 58.100 0.169 0.000 1.126 240 Y CB 2.105 40.669 38.460 0.174 0.000 1.217 240 Y HN 0.965 nan 8.280 nan 0.000 0.462 241 N N 1.519 120.396 118.700 0.295 0.000 2.525 241 N HA 0.715 5.455 4.740 0.000 0.000 0.270 241 N C -2.277 173.356 175.510 0.205 0.000 1.321 241 N CA -0.845 52.333 53.050 0.213 0.000 0.797 241 N CB 2.184 40.770 38.487 0.165 0.000 1.529 241 N HN 0.546 nan 8.380 nan 0.000 0.491 242 L N -0.445 120.880 121.223 0.170 0.000 2.545 242 L HA 0.671 5.011 4.340 0.000 0.000 0.258 242 L C -1.960 174.992 176.870 0.137 0.000 0.942 242 L CA -0.656 54.279 54.840 0.159 0.000 0.855 242 L CB 2.137 44.289 42.059 0.154 0.000 1.374 242 L HN 0.461 nan 8.230 nan 0.000 0.411 243 V N 4.016 124.012 119.914 0.136 0.000 2.357 243 V HA 0.945 5.065 4.120 0.000 0.000 0.284 243 V C 0.128 176.291 176.094 0.116 0.000 1.018 243 V CA 0.125 62.495 62.300 0.117 0.000 0.841 243 V CB 1.062 32.955 31.823 0.117 0.000 0.991 243 V HN 1.033 nan 8.190 nan 0.000 0.437 244 A N 3.809 126.687 122.820 0.095 0.000 2.413 244 A HA 0.942 5.262 4.320 0.000 0.000 0.307 244 A C -0.447 177.182 177.584 0.075 0.000 1.087 244 A CA -0.593 51.504 52.037 0.099 0.000 0.750 244 A CB 2.176 21.236 19.000 0.100 0.000 1.296 244 A HN 0.751 nan 8.150 nan 0.000 0.423 245 S N -0.478 115.277 115.700 0.091 0.000 2.540 245 S HA 0.815 5.285 4.470 0.000 0.000 0.275 245 S C -0.818 173.849 174.600 0.111 0.000 1.123 245 S CA 0.229 58.466 58.200 0.062 0.000 0.907 245 S CB 1.502 64.695 63.200 -0.012 0.000 1.081 245 S HN 2.199 nan 8.310 nan 0.000 0.476 246 A N 2.223 125.135 122.820 0.153 0.000 2.539 246 A HA 0.889 5.209 4.320 0.000 0.000 0.296 246 A C -0.238 177.543 177.584 0.329 0.000 1.073 246 A CA -0.548 51.635 52.037 0.243 0.000 0.700 246 A CB 1.538 20.763 19.000 0.376 0.000 1.296 246 A HN 1.125 nan 8.150 nan 0.000 0.405 247 T N -1.501 113.129 114.554 0.126 0.000 2.926 247 T HA 0.827 5.178 4.350 0.000 0.000 0.289 247 T C -0.125 174.392 174.700 -0.305 0.000 1.054 247 T CA -0.535 61.567 62.100 0.003 0.000 1.015 247 T CB 1.775 70.626 68.868 -0.028 0.000 1.167 247 T HN 0.614 nan 8.240 nan 0.000 0.526 248 T N 0.776 115.140 114.554 -0.317 0.000 2.932 248 T HA 0.450 4.800 4.350 0.000 0.000 0.289 248 T C 1.624 176.225 174.700 -0.164 0.000 1.039 248 T CA -0.158 61.722 62.100 -0.366 0.000 1.024 248 T CB 1.521 70.130 68.868 -0.432 0.000 1.090 248 T HN 0.867 nan 8.240 nan 0.000 0.496 249 S N 1.872 117.489 115.700 -0.139 0.000 2.420 249 S HA -0.186 4.284 4.470 0.000 0.000 0.237 249 S C 1.365 175.937 174.600 -0.046 0.000 1.023 249 S CA 1.527 59.681 58.200 -0.076 0.000 0.991 249 S CB -0.515 62.648 63.200 -0.063 0.000 0.792 249 S HN 0.808 nan 8.310 nan 0.000 0.488 250 N N 1.460 120.134 118.700 -0.042 0.000 2.314 250 N HA 0.098 4.838 4.740 0.000 0.000 0.200 250 N C -0.093 175.425 175.510 0.013 0.000 1.135 250 N CA 0.181 53.230 53.050 -0.003 0.000 0.835 250 N CB -0.739 37.754 38.487 0.011 0.000 0.989 250 N HN 0.317 nan 8.380 nan 0.000 0.478 251 N N -1.010 117.685 118.700 -0.009 0.000 2.965 251 N HA -0.214 4.527 4.740 0.000 0.000 0.232 251 N C -0.354 175.172 175.510 0.027 0.000 0.913 251 N CA 0.638 53.691 53.050 0.004 0.000 0.981 251 N CB -1.583 36.916 38.487 0.019 0.000 1.077 251 N HN 0.515 nan 8.380 nan 0.000 0.589 252 M N 1.144 120.778 119.600 0.057 0.000 2.261 252 M HA -0.031 4.449 4.480 0.000 0.000 0.350 252 M C 0.501 176.918 176.300 0.195 0.000 1.343 252 M CA 0.823 56.204 55.300 0.136 0.000 1.003 252 M CB 0.434 33.171 32.600 0.228 0.000 1.848 252 M HN 0.143 nan 8.290 nan 0.000 0.456 253 R N 5.747 126.344 120.500 0.162 0.000 2.513 253 R HA 0.646 4.987 4.340 0.000 0.000 0.301 253 R C -1.898 174.470 176.300 0.113 0.000 0.968 253 R CA -0.624 55.560 56.100 0.140 0.000 0.872 253 R CB 1.137 31.417 30.300 -0.033 0.000 1.177 253 R HN 0.806 nan 8.270 nan 0.000 0.444 254 L N 4.901 126.174 121.223 0.084 0.000 2.303 254 L HA 0.651 4.991 4.340 0.000 0.000 0.266 254 L C -0.375 176.472 176.870 -0.038 0.000 1.011 254 L CA -1.190 53.612 54.840 -0.063 0.000 0.818 254 L CB 2.160 44.030 42.059 -0.315 0.000 1.326 254 L HN 0.556 nan 8.230 nan 0.000 0.435 255 I N 0.713 121.257 120.570 -0.043 0.000 2.534 255 I HA 0.311 4.481 4.170 0.000 0.000 0.288 255 I C -0.479 175.631 176.117 -0.010 0.000 1.077 255 I CA -0.191 61.096 61.300 -0.022 0.000 1.051 255 I CB 2.323 40.310 38.000 -0.021 0.000 1.234 255 I HN 0.651 nan 8.210 nan 0.000 0.425 256 S N 5.267 120.976 115.700 0.014 0.000 2.607 256 S HA 0.883 5.353 4.470 0.000 0.000 0.303 256 S C -0.790 173.847 174.600 0.063 0.000 1.086 256 S CA -0.731 57.490 58.200 0.036 0.000 0.995 256 S CB 2.448 65.665 63.200 0.028 0.000 1.084 256 S HN 0.290 nan 8.310 nan 0.000 0.507 257 V N 1.396 121.364 119.914 0.090 0.000 2.668 257 V HA 0.666 4.786 4.120 0.000 0.000 0.304 257 V C -0.566 175.614 176.094 0.143 0.000 1.071 257 V CA -0.718 61.647 62.300 0.107 0.000 0.894 257 V CB 1.554 33.436 31.823 0.098 0.000 1.008 257 V HN 1.100 nan 8.190 nan 0.000 0.425 258 V N 2.470 122.466 119.914 0.135 0.000 2.680 258 V HA 0.850 4.970 4.120 0.000 0.000 0.309 258 V C -0.660 175.526 176.094 0.153 0.000 1.052 258 V CA -0.636 61.757 62.300 0.155 0.000 0.908 258 V CB 2.005 33.886 31.823 0.096 0.000 1.001 258 V HN 0.831 nan 8.190 nan 0.000 0.431 259 M N 2.846 122.541 119.600 0.158 0.000 2.572 259 M HA 0.744 5.224 4.480 0.000 0.000 0.299 259 M C 0.705 177.088 176.300 0.138 0.000 1.205 259 M CA 0.064 55.450 55.300 0.144 0.000 0.876 259 M CB 2.393 35.069 32.600 0.127 0.000 1.728 259 M HN 1.379 nan 8.290 nan 0.000 0.458 260 G N 1.467 110.346 108.800 0.130 0.000 2.295 260 G HA2 -0.143 3.817 3.960 0.000 0.000 0.287 260 G HA3 -0.143 3.817 3.960 0.000 0.000 0.287 260 G C -0.529 174.449 174.900 0.130 0.000 1.055 260 G CA -0.178 44.990 45.100 0.113 0.000 0.922 260 G HN 0.557 nan 8.290 nan 0.000 0.503 261 V N -0.006 120.011 119.914 0.172 0.000 2.546 261 V HA 0.255 4.375 4.120 0.000 0.000 0.284 261 V C -0.295 175.941 176.094 0.237 0.000 1.050 261 V CA -0.899 61.504 62.300 0.172 0.000 0.981 261 V CB 1.621 33.542 31.823 0.163 0.000 0.990 261 V HN 0.139 nan 8.190 nan 0.000 0.474 262 P HA -0.036 nan 4.420 nan 0.000 0.220 262 P C 0.497 177.942 177.300 0.241 0.000 1.148 262 P CA 1.040 64.248 63.100 0.180 0.000 0.803 262 P CB 0.125 31.878 31.700 0.087 0.000 0.782 263 T N -4.604 110.003 114.554 0.088 0.000 2.903 263 T HA 0.317 4.667 4.350 0.000 0.000 0.299 263 T C 0.546 174.957 174.700 -0.481 0.000 1.093 263 T CA -0.769 61.211 62.100 -0.200 0.000 1.002 263 T CB 1.065 69.793 68.868 -0.233 0.000 1.127 263 T HN 0.059 nan 8.240 nan 0.000 0.488 264 Y N 1.360 121.110 120.300 -0.916 0.000 2.395 264 Y HA 0.327 4.877 4.550 0.000 0.000 0.293 264 Y C 1.996 177.715 175.900 -0.303 0.000 1.123 264 Y CA 0.540 58.163 58.100 -0.795 0.000 1.227 264 Y CB -0.471 37.468 38.460 -0.869 0.000 1.012 264 Y HN 0.565 nan 8.280 nan 0.000 0.552 265 K N 0.785 120.764 120.400 -0.701 0.000 2.103 265 K HA 0.013 4.333 4.320 0.000 0.000 0.204 265 K C 2.469 178.960 176.600 -0.183 0.000 1.052 265 K CA 0.993 57.069 56.287 -0.351 0.000 0.945 265 K CB -0.583 31.663 32.500 -0.424 0.000 0.722 265 K HN 0.508 nan 8.250 nan 0.000 0.443 266 G N 2.430 111.114 108.800 -0.193 0.000 2.485 266 G HA2 -0.314 3.646 3.960 0.000 0.000 0.221 266 G HA3 -0.314 3.646 3.960 0.000 0.000 0.221 266 G C 1.472 176.351 174.900 -0.034 0.000 1.115 266 G CA 1.078 46.123 45.100 -0.093 0.000 0.751 266 G HN 0.371 nan 8.290 nan 0.000 0.567 267 R N 0.472 120.968 120.500 -0.007 0.000 2.090 267 R HA 0.102 4.442 4.340 0.000 0.000 0.228 267 R C 2.057 178.388 176.300 0.051 0.000 1.110 267 R CA 1.506 57.639 56.100 0.055 0.000 0.973 267 R CB -0.515 29.863 30.300 0.130 0.000 0.869 267 R HN 0.376 nan 8.270 nan 0.000 0.440 268 E N 1.079 121.308 120.200 0.049 0.000 2.106 268 E HA -0.098 4.253 4.350 0.000 0.000 0.192 268 E C 2.120 178.742 176.600 0.037 0.000 0.984 268 E CA 1.256 57.693 56.400 0.061 0.000 0.806 268 E CB 0.026 29.773 29.700 0.078 0.000 0.750 268 E HN 0.128 nan 8.360 nan 0.000 0.458 269 V N 1.988 121.906 119.914 0.008 0.000 2.237 269 V HA -0.243 3.878 4.120 0.000 0.000 0.245 269 V C 2.188 178.274 176.094 -0.014 0.000 1.046 269 V CA 1.820 64.118 62.300 -0.003 0.000 1.007 269 V CB -0.416 31.392 31.823 -0.024 0.000 0.638 269 V HN 0.206 nan 8.190 nan 0.000 0.445 270 E N 0.116 120.297 120.200 -0.032 0.000 2.160 270 E HA -0.163 4.187 4.350 0.000 0.000 0.195 270 E C 2.425 178.983 176.600 -0.069 0.000 0.991 270 E CA 1.539 57.895 56.400 -0.073 0.000 0.810 270 E CB -0.454 29.193 29.700 -0.089 0.000 0.742 270 E HN 0.551 nan 8.360 nan 0.000 0.466 271 S N 0.755 116.446 115.700 -0.016 0.000 2.345 271 S HA -0.123 4.347 4.470 0.000 0.000 0.219 271 S C 1.921 176.533 174.600 0.020 0.000 1.031 271 S CA 1.252 59.455 58.200 0.005 0.000 0.984 271 S CB -0.083 63.145 63.200 0.048 0.000 0.874 271 S HN 0.222 nan 8.310 nan 0.000 0.451 272 K N 1.376 121.801 120.400 0.041 0.000 2.103 272 K HA -0.132 4.188 4.320 0.000 0.000 0.207 272 K C 2.008 178.646 176.600 0.062 0.000 1.048 272 K CA 1.295 57.623 56.287 0.067 0.000 0.930 272 K CB -0.061 32.481 32.500 0.071 0.000 0.716 272 K HN 0.158 nan 8.250 nan 0.000 0.444 273 K N 0.412 120.826 120.400 0.023 0.000 2.032 273 K HA -0.145 4.176 4.320 0.000 0.000 0.209 273 K C 2.147 178.770 176.600 0.037 0.000 1.048 273 K CA 1.664 57.962 56.287 0.018 0.000 0.927 273 K CB -0.166 32.304 32.500 -0.049 0.000 0.712 273 K HN 0.162 nan 8.250 nan 0.000 0.441 274 L N 0.869 122.077 121.223 -0.025 0.000 2.017 274 L HA -0.227 4.113 4.340 0.000 0.000 0.208 274 L C 2.360 179.279 176.870 0.083 0.000 1.073 274 L CA 1.187 56.029 54.840 0.003 0.000 0.745 274 L CB -0.420 41.601 42.059 -0.063 0.000 0.894 274 L HN 0.194 nan 8.230 nan 0.000 0.432 275 L N -0.977 120.260 121.223 0.024 0.000 1.994 275 L HA -0.251 4.089 4.340 0.000 0.000 0.208 275 L C 2.692 179.547 176.870 -0.025 0.000 1.071 275 L CA 1.411 56.203 54.840 -0.080 0.000 0.745 275 L CB -0.589 41.480 42.059 0.015 0.000 0.892 275 L HN 0.318 nan 8.230 nan 0.000 0.431 276 Q N -1.153 118.745 119.800 0.163 0.000 2.084 276 Q HA -0.267 4.073 4.340 0.000 0.000 0.202 276 Q C 2.026 178.175 176.000 0.248 0.000 0.978 276 Q CA 1.977 57.924 55.803 0.241 0.000 0.844 276 Q CB -0.307 28.550 28.738 0.200 0.000 0.898 276 Q HN 0.534 nan 8.270 nan 0.000 0.426 277 W N 0.960 122.291 121.300 0.052 0.000 2.342 277 W HA -0.134 4.527 4.660 0.001 0.000 0.297 277 W C 2.030 178.625 176.519 0.126 0.000 1.213 277 W CA 1.859 59.251 57.345 0.079 0.000 1.251 277 W CB -0.608 28.890 29.460 0.063 0.000 1.136 277 W HN 0.103 nan 8.180 nan 0.000 0.526 278 G N -0.214 108.707 108.800 0.202 0.000 2.453 278 G HA2 -0.293 3.667 3.960 0.000 0.000 0.215 278 G HA3 -0.293 3.667 3.960 0.000 0.000 0.215 278 G C 1.297 176.171 174.900 -0.044 0.000 1.201 278 G CA 1.101 46.179 45.100 -0.036 0.000 0.784 278 G HN 0.223 nan 8.290 nan 0.000 0.545 279 F N 1.932 121.933 119.950 0.085 0.000 2.269 279 F HA 0.121 4.648 4.527 0.000 0.000 0.301 279 F C 2.922 178.729 175.800 0.012 0.000 1.082 279 F CA 0.347 58.377 58.000 0.051 0.000 1.360 279 F CB -0.540 38.488 39.000 0.046 0.000 1.041 279 F HN 0.254 nan 8.300 nan 0.000 0.512 280 A N 0.150 123.058 122.820 0.147 0.000 1.897 280 A HA -0.156 4.164 4.320 0.000 0.000 0.215 280 A C 1.763 179.290 177.584 -0.095 0.000 1.181 280 A CA 1.910 53.965 52.037 0.030 0.000 0.620 280 A CB -0.703 18.307 19.000 0.016 0.000 0.821 280 A HN 0.400 nan 8.150 nan 0.000 0.443 281 N N -2.550 116.013 118.700 -0.228 0.000 2.205 281 N HA 0.367 5.107 4.740 0.000 0.000 0.201 281 N C -0.798 174.322 175.510 -0.650 0.000 1.128 281 N CA 0.063 52.794 53.050 -0.532 0.000 0.867 281 N CB 0.594 38.487 38.487 -0.990 0.000 0.996 281 N HN 0.400 nan 8.380 nan 0.000 0.503 282 F N -0.108 119.734 119.950 -0.180 0.000 2.662 282 F HA 0.402 4.929 4.527 0.000 0.000 0.312 282 F C -0.702 175.084 175.800 -0.022 0.000 1.113 282 F CA -1.115 56.814 58.000 -0.118 0.000 0.951 282 F CB 1.759 40.664 39.000 -0.158 0.000 1.344 282 F HN -0.149 nan 8.300 nan 0.000 0.462 283 E N -0.794 119.548 120.200 0.237 0.000 2.449 283 E HA 0.747 5.097 4.350 0.000 0.000 0.278 283 E C -1.831 174.900 176.600 0.218 0.000 0.992 283 E CA -1.094 55.422 56.400 0.193 0.000 0.807 283 E CB 2.505 32.288 29.700 0.138 0.000 1.350 283 E HN 0.391 nan 8.360 nan 0.000 0.462 284 T N 1.274 115.959 114.554 0.219 0.000 2.921 284 T HA 0.594 4.944 4.350 0.000 0.000 0.297 284 T C -1.428 173.471 174.700 0.332 0.000 1.013 284 T CA -0.708 61.517 62.100 0.208 0.000 0.990 284 T CB 0.502 69.427 68.868 0.095 0.000 1.023 284 T HN 0.476 nan 8.240 nan 0.000 0.447 285 F N 0.344 120.367 119.950 0.121 0.000 2.626 285 F HA 0.705 5.232 4.527 0.000 0.000 0.311 285 F C -0.660 175.220 175.800 0.133 0.000 1.088 285 F CA -1.426 56.657 58.000 0.138 0.000 0.949 285 F CB 1.519 40.556 39.000 0.062 0.000 1.322 285 F HN 0.295 nan 8.300 nan 0.000 0.461 286 K N 1.619 122.067 120.400 0.080 0.000 2.349 286 K HA 0.199 4.519 4.320 0.000 0.000 0.289 286 K C 0.604 177.015 176.600 -0.315 0.000 1.064 286 K CA 0.527 56.603 56.287 -0.352 0.000 0.947 286 K CB 1.018 33.347 32.500 -0.285 0.000 1.007 286 K HN 0.964 nan 8.250 nan 0.000 0.478 287 T N 1.657 115.930 114.554 -0.469 0.000 3.037 287 T HA 0.182 4.532 4.350 0.000 0.000 0.252 287 T C 0.539 175.196 174.700 -0.071 0.000 1.073 287 T CA -0.022 61.930 62.100 -0.247 0.000 1.091 287 T CB 0.063 68.678 68.868 -0.421 0.000 0.935 287 T HN 0.387 nan 8.240 nan 0.000 0.488 288 L N 0.862 121.997 121.223 -0.146 0.000 2.422 288 L HA 0.574 4.914 4.340 0.000 0.000 0.264 288 L C -0.748 176.024 176.870 -0.164 0.000 0.984 288 L CA -0.942 53.837 54.840 -0.101 0.000 0.819 288 L CB 2.858 44.881 42.059 -0.060 0.000 1.330 288 L HN 0.129 nan 8.230 nan 0.000 0.410 289 E N 2.254 122.387 120.200 -0.112 0.000 2.151 289 E HA 0.592 4.942 4.350 0.000 0.000 0.275 289 E C -0.423 176.127 176.600 -0.084 0.000 0.936 289 E CA -0.837 55.504 56.400 -0.098 0.000 0.777 289 E CB 1.832 31.495 29.700 -0.062 0.000 1.108 289 E HN 0.703 nan 8.360 nan 0.000 0.401 290 A N 3.223 126.009 122.820 -0.056 0.000 2.591 290 A HA 0.285 4.605 4.320 0.000 0.000 0.244 290 A C 1.303 178.862 177.584 -0.041 0.000 1.031 290 A CA 1.112 53.135 52.037 -0.024 0.000 0.767 290 A CB -0.700 18.322 19.000 0.037 0.000 0.942 290 A HN 1.172 nan 8.150 nan 0.000 0.514 291 G N 1.483 110.207 108.800 -0.126 0.000 2.234 291 G HA2 -0.280 3.680 3.960 0.000 0.000 0.260 291 G HA3 -0.280 3.680 3.960 0.000 0.000 0.260 291 G C 0.502 175.295 174.900 -0.178 0.000 0.987 291 G CA 0.757 45.775 45.100 -0.136 0.000 0.625 291 G HN 0.996 nan 8.290 nan 0.000 0.532 292 K N 1.522 121.830 120.400 -0.154 0.000 2.298 292 K HA 0.323 4.643 4.320 0.000 0.000 0.280 292 K C -0.074 176.437 176.600 -0.149 0.000 1.032 292 K CA -0.201 56.017 56.287 -0.115 0.000 0.958 292 K CB 0.227 32.681 32.500 -0.076 0.000 0.978 292 K HN 0.429 nan 8.250 nan 0.000 0.472 293 E N 4.662 124.798 120.200 -0.107 0.000 2.152 293 E HA 0.062 4.413 4.350 0.000 0.000 0.285 293 E C 0.795 177.358 176.600 -0.061 0.000 1.043 293 E CA -0.114 56.226 56.400 -0.099 0.000 0.839 293 E CB 0.571 30.231 29.700 -0.067 0.000 1.069 293 E HN 0.574 nan 8.360 nan 0.000 0.399 294 I N -0.549 119.986 120.570 -0.059 0.000 3.968 294 I HA 0.272 4.442 4.170 0.000 0.000 0.328 294 I C 0.461 176.598 176.117 0.033 0.000 1.290 294 I CA -0.069 61.227 61.300 -0.007 0.000 1.163 294 I CB 0.759 38.765 38.000 0.010 0.000 1.024 294 I HN 0.172 nan 8.210 nan 0.000 0.413 295 S N 0.374 116.082 115.700 0.013 0.000 2.567 295 S HA 0.388 4.858 4.470 0.000 0.000 0.270 295 S C -1.576 173.032 174.600 0.014 0.000 1.152 295 S CA -0.605 57.628 58.200 0.055 0.000 0.835 295 S CB 2.042 65.328 63.200 0.144 0.000 1.115 295 S HN 0.414 nan 8.310 nan 0.000 0.459 296 E N 1.297 121.511 120.200 0.023 0.000 2.210 296 E HA 0.543 4.894 4.350 0.000 0.000 0.266 296 E C -1.405 175.198 176.600 0.006 0.000 0.883 296 E CA -0.463 55.937 56.400 0.000 0.000 0.761 296 E CB 1.776 31.471 29.700 -0.008 0.000 1.156 296 E HN 0.521 nan 8.360 nan 0.000 0.412 297 Q N 2.811 122.605 119.800 -0.010 0.000 2.372 297 Q HA 0.313 4.653 4.340 0.000 0.000 0.273 297 Q C -1.206 174.768 176.000 -0.044 0.000 1.078 297 Q CA -0.843 54.954 55.803 -0.009 0.000 0.806 297 Q CB 1.588 30.325 28.738 -0.001 0.000 1.332 297 Q HN 0.523 nan 8.270 nan 0.000 0.435 298 R N 1.745 122.206 120.500 -0.065 0.000 2.590 298 R HA 0.478 4.818 4.340 0.000 0.000 0.274 298 R C -1.277 174.911 176.300 -0.187 0.000 1.061 298 R CA -0.147 55.858 56.100 -0.157 0.000 1.081 298 R CB 0.541 30.721 30.300 -0.200 0.000 0.984 298 R HN 0.451 nan 8.270 nan 0.000 0.448 299 V N 4.707 124.463 119.914 -0.263 0.000 2.604 299 V HA 0.319 4.439 4.120 0.000 0.000 0.305 299 V C -1.119 174.729 176.094 -0.410 0.000 1.043 299 V CA -0.774 61.401 62.300 -0.209 0.000 0.888 299 V CB 1.587 33.354 31.823 -0.093 0.000 0.995 299 V HN 0.671 nan 8.190 nan 0.000 0.429 300 Y N 3.805 123.991 120.300 -0.190 0.000 2.326 300 Y HA 0.546 5.096 4.550 0.000 0.000 0.337 300 Y C -0.082 175.664 175.900 -0.257 0.000 1.023 300 Y CA -0.363 57.468 58.100 -0.448 0.000 1.143 300 Y CB 0.807 38.818 38.460 -0.748 0.000 1.183 300 Y HN 0.652 nan 8.280 nan 0.000 0.485 301 Y N -0.010 120.351 120.300 0.101 0.000 3.380 301 Y HA -0.114 4.437 4.550 0.000 0.000 0.211 301 Y C 0.513 176.436 175.900 0.039 0.000 1.394 301 Y CA 0.129 58.273 58.100 0.073 0.000 1.479 301 Y CB -1.677 36.840 38.460 0.093 0.000 1.483 301 Y HN 0.742 nan 8.280 nan 0.000 0.566 302 G N -0.657 108.216 108.800 0.122 0.000 2.921 302 G HA2 0.515 4.475 3.960 0.000 0.000 0.291 302 G HA3 0.515 4.475 3.960 0.000 0.000 0.291 302 G C 0.155 175.081 174.900 0.042 0.000 1.370 302 G CA -0.177 44.969 45.100 0.076 0.000 0.847 302 G HN 0.029 nan 8.290 nan 0.000 0.532 303 D N -0.422 119.996 120.400 0.029 0.000 2.219 303 D HA 0.103 4.743 4.640 0.000 0.000 0.205 303 D C 0.616 176.919 176.300 0.005 0.000 0.970 303 D CA 1.025 55.035 54.000 0.018 0.000 0.851 303 D CB 0.110 40.919 40.800 0.015 0.000 0.943 303 D HN 0.185 nan 8.370 nan 0.000 0.488 304 K N -0.908 119.489 120.400 -0.005 0.000 2.331 304 K HA 0.437 4.757 4.320 0.000 0.000 0.238 304 K C -0.069 176.504 176.600 -0.045 0.000 1.058 304 K CA -0.732 55.543 56.287 -0.020 0.000 0.871 304 K CB 0.725 33.214 32.500 -0.019 0.000 1.292 304 K HN -0.286 nan 8.250 nan 0.000 0.470 305 N N -0.707 117.957 118.700 -0.061 0.000 2.392 305 N HA 0.046 4.786 4.740 0.000 0.000 0.177 305 N C -0.590 174.844 175.510 -0.126 0.000 1.066 305 N CA 0.204 53.192 53.050 -0.104 0.000 0.895 305 N CB 0.421 38.855 38.487 -0.089 0.000 0.988 305 N HN 0.573 nan 8.380 nan 0.000 0.457 306 S N -1.903 113.747 115.700 -0.083 0.000 2.671 306 S HA 0.712 5.182 4.470 0.000 0.000 0.277 306 S C -1.156 173.416 174.600 -0.047 0.000 1.165 306 S CA -0.789 57.366 58.200 -0.075 0.000 0.822 306 S CB 2.022 65.185 63.200 -0.062 0.000 1.150 306 S HN -0.173 nan 8.310 nan 0.000 0.479 307 V N 0.451 120.342 119.914 -0.038 0.000 3.012 307 V HA 0.603 4.723 4.120 0.000 0.000 0.307 307 V C -1.682 174.397 176.094 -0.026 0.000 1.166 307 V CA -0.798 61.487 62.300 -0.024 0.000 0.974 307 V CB 2.216 34.029 31.823 -0.016 0.000 1.040 307 V HN 0.959 nan 8.190 nan 0.000 0.428 308 K N 4.941 125.326 120.400 -0.024 0.000 2.205 308 K HA 0.595 4.915 4.320 0.000 0.000 0.279 308 K C -0.833 175.730 176.600 -0.061 0.000 1.027 308 K CA -0.152 56.113 56.287 -0.038 0.000 0.932 308 K CB 1.349 33.828 32.500 -0.035 0.000 1.032 308 K HN 0.582 nan 8.250 nan 0.000 0.466 309 L N 0.528 121.700 121.223 -0.086 0.000 2.322 309 L HA 0.747 5.087 4.340 0.000 0.000 0.269 309 L C 0.808 177.570 176.870 -0.180 0.000 1.012 309 L CA -0.638 54.118 54.840 -0.140 0.000 0.815 309 L CB 2.057 44.008 42.059 -0.180 0.000 1.295 309 L HN 0.834 nan 8.230 nan 0.000 0.438 310 G N 0.469 109.128 108.800 -0.235 0.000 2.441 310 G HA2 0.597 4.557 3.960 0.000 0.000 0.225 310 G HA3 0.597 4.557 3.960 0.000 0.000 0.225 310 G C -2.206 172.524 174.900 -0.283 0.000 1.200 310 G CA 0.199 45.145 45.100 -0.256 0.000 0.947 310 G HN 0.838 nan 8.290 nan 0.000 0.484 311 A N -1.390 121.236 122.820 -0.323 0.000 2.455 311 A HA 0.735 5.055 4.320 0.000 0.000 0.300 311 A C -0.673 176.715 177.584 -0.327 0.000 1.040 311 A CA -0.475 51.416 52.037 -0.244 0.000 0.697 311 A CB 1.106 20.032 19.000 -0.123 0.000 1.265 311 A HN 0.805 nan 8.150 nan 0.000 0.407 312 F N 0.634 120.571 119.950 -0.021 0.000 2.797 312 F HA 0.328 4.855 4.527 0.000 0.000 0.302 312 F C 0.816 176.613 175.800 -0.006 0.000 1.130 312 F CA 0.883 58.876 58.000 -0.012 0.000 1.387 312 F CB 0.103 39.098 39.000 -0.009 0.000 1.107 312 F HN 0.403 nan 8.300 nan 0.000 0.577 313 M N -0.815 118.845 119.600 0.099 0.000 2.572 313 M HA 0.235 4.715 4.480 0.000 0.000 0.299 313 M C -0.815 175.489 176.300 0.006 0.000 1.205 313 M CA -1.020 54.318 55.300 0.063 0.000 0.876 313 M CB 1.793 34.439 32.600 0.076 0.000 1.728 313 M HN -0.335 nan 8.290 nan 0.000 0.458 314 D N 1.001 121.388 120.400 -0.022 0.000 2.390 314 D HA 0.142 4.782 4.640 0.000 0.000 0.236 314 D C -0.892 175.307 176.300 -0.169 0.000 1.189 314 D CA 1.004 54.913 54.000 -0.151 0.000 0.887 314 D CB 0.428 41.141 40.800 -0.145 0.000 1.198 314 D HN 0.461 nan 8.370 nan 0.000 0.444 315 H N -0.654 118.115 119.070 -0.501 0.000 2.961 315 H HA 0.535 5.091 4.556 0.000 0.000 0.371 315 H C -1.529 173.378 175.328 -0.702 0.000 1.190 315 H CA -0.646 55.169 56.048 -0.387 0.000 1.138 315 H CB 0.811 30.443 29.762 -0.215 0.000 1.816 315 H HN 0.207 nan 8.280 nan 0.000 0.551 316 F N 3.595 123.200 119.950 -0.574 0.000 2.591 316 F HA 0.446 4.973 4.527 0.000 0.000 0.309 316 F C -0.689 174.827 175.800 -0.473 0.000 1.098 316 F CA -0.826 56.917 58.000 -0.427 0.000 0.937 316 F CB 1.738 40.545 39.000 -0.322 0.000 1.250 316 F HN 0.520 nan 8.300 nan 0.000 0.447 317 I N -1.403 118.982 120.570 -0.309 0.000 2.892 317 I HA 0.846 5.016 4.170 0.000 0.000 0.306 317 I C -1.049 174.997 176.117 -0.119 0.000 1.078 317 I CA -0.626 60.517 61.300 -0.263 0.000 1.032 317 I CB 2.551 40.308 38.000 -0.405 0.000 1.229 317 I HN 0.413 nan 8.210 nan 0.000 0.435 318 T N 5.989 120.523 114.554 -0.033 0.000 2.792 318 T HA 0.686 5.036 4.350 0.000 0.000 0.280 318 T C -0.188 174.601 174.700 0.148 0.000 0.990 318 T CA -0.428 61.709 62.100 0.061 0.000 0.960 318 T CB 1.062 69.924 68.868 -0.010 0.000 0.939 318 T HN 0.613 nan 8.240 nan 0.000 0.439 319 I N 0.234 120.945 120.570 0.235 0.000 3.145 319 I HA 0.707 4.877 4.170 0.000 0.000 0.313 319 I C -3.147 173.089 176.117 0.198 0.000 1.122 319 I CA -3.531 57.907 61.300 0.229 0.000 0.987 319 I CB 1.897 40.026 38.000 0.216 0.000 1.236 319 I HN 0.241 nan 8.210 nan 0.000 0.453 320 P HA 0.013 nan 4.420 nan 0.000 0.265 320 P C -0.569 176.660 177.300 -0.118 0.000 1.187 320 P CA 0.128 63.101 63.100 -0.212 0.000 0.766 320 P CB 0.432 32.015 31.700 -0.194 0.000 0.820 321 K N 1.995 122.285 120.400 -0.184 0.000 2.440 321 K HA 0.125 4.445 4.320 0.000 0.000 0.270 321 K C 1.414 177.965 176.600 -0.081 0.000 0.980 321 K CA 1.187 57.421 56.287 -0.090 0.000 0.953 321 K CB -0.430 32.006 32.500 -0.107 0.000 0.925 321 K HN 0.765 nan 8.250 nan 0.000 0.497 322 G N 2.539 111.305 108.800 -0.056 0.000 2.267 322 G HA2 -0.261 3.699 3.960 0.000 0.000 0.257 322 G HA3 -0.261 3.699 3.960 0.000 0.000 0.257 322 G C 0.591 175.455 174.900 -0.061 0.000 0.998 322 G CA 0.387 45.452 45.100 -0.059 0.000 0.620 322 G HN 0.634 nan 8.290 nan 0.000 0.529 323 K N 0.366 120.735 120.400 -0.052 0.000 2.437 323 K HA 0.208 4.528 4.320 0.000 0.000 0.198 323 K C 1.926 178.495 176.600 -0.052 0.000 1.024 323 K CA 0.577 56.842 56.287 -0.037 0.000 1.148 323 K CB 0.410 32.905 32.500 -0.008 0.000 0.860 323 K HN 0.659 nan 8.250 nan 0.000 0.515 324 Q N 0.967 120.687 119.800 -0.133 0.000 2.061 324 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 324 Q C 1.590 177.461 176.000 -0.215 0.000 0.984 324 Q CA 1.822 57.444 55.803 -0.301 0.000 0.846 324 Q CB 0.111 28.525 28.738 -0.540 0.000 0.902 324 Q HN 0.142 nan 8.270 nan 0.000 0.421 325 S N 0.888 116.502 115.700 -0.144 0.000 2.380 325 S HA -0.217 4.253 4.470 0.000 0.000 0.229 325 S C 1.432 176.010 174.600 -0.037 0.000 1.043 325 S CA 1.854 60.004 58.200 -0.083 0.000 1.038 325 S CB -0.263 62.900 63.200 -0.061 0.000 0.872 325 S HN 0.483 nan 8.310 nan 0.000 0.456 326 E N 0.975 121.162 120.200 -0.021 0.000 2.481 326 E HA 0.038 4.388 4.350 0.000 0.000 0.195 326 E C 0.322 176.949 176.600 0.044 0.000 1.047 326 E CA -0.040 56.364 56.400 0.008 0.000 0.867 326 E CB -0.050 29.653 29.700 0.006 0.000 0.858 326 E HN 0.470 nan 8.360 nan 0.000 0.513 327 V N 0.817 120.776 119.914 0.074 0.000 2.614 327 V HA 0.205 4.325 4.120 0.000 0.000 0.291 327 V C -0.317 175.868 176.094 0.152 0.000 1.049 327 V CA -0.882 61.511 62.300 0.155 0.000 1.038 327 V CB 0.608 32.600 31.823 0.282 0.000 0.980 327 V HN 0.043 nan 8.190 nan 0.000 0.481 328 K N 3.926 124.411 120.400 0.143 0.000 2.426 328 K HA 0.881 5.201 4.320 0.000 0.000 0.254 328 K C -0.514 176.124 176.600 0.062 0.000 0.936 328 K CA -0.352 55.987 56.287 0.086 0.000 0.801 328 K CB 1.921 34.440 32.500 0.031 0.000 1.139 328 K HN 1.005 nan 8.250 nan 0.000 0.424 329 A N 3.417 126.245 122.820 0.013 0.000 2.303 329 A HA 0.826 5.146 4.320 0.000 0.000 0.317 329 A C -0.460 177.005 177.584 -0.199 0.000 1.149 329 A CA -0.766 51.181 52.037 -0.151 0.000 0.822 329 A CB 0.498 19.424 19.000 -0.123 0.000 1.131 329 A HN 0.978 nan 8.150 nan 0.000 0.493 330 R N 0.003 120.367 120.500 -0.227 0.000 2.795 330 R HA 0.688 5.028 4.340 0.000 0.000 0.268 330 R C -1.746 174.540 176.300 -0.023 0.000 1.041 330 R CA -0.839 55.120 56.100 -0.236 0.000 0.927 330 R CB 0.631 30.838 30.300 -0.156 0.000 1.235 330 R HN 0.467 nan 8.270 nan 0.000 0.463 331 Y N -0.091 120.139 120.300 -0.116 0.000 2.488 331 Y HA 0.463 5.013 4.550 0.000 0.000 0.325 331 Y C -0.061 175.791 175.900 -0.079 0.000 1.204 331 Y CA -1.449 56.588 58.100 -0.105 0.000 1.229 331 Y CB 1.366 39.778 38.460 -0.081 0.000 1.274 331 Y HN 0.553 nan 8.280 nan 0.000 0.493 332 E N 2.202 122.464 120.200 0.104 0.000 3.074 332 E HA 0.173 4.523 4.350 0.000 0.000 0.287 332 E C -1.079 175.532 176.600 0.018 0.000 1.194 332 E CA -0.486 55.938 56.400 0.040 0.000 0.836 332 E CB 1.102 30.807 29.700 0.009 0.000 1.468 332 E HN 0.361 nan 8.360 nan 0.000 0.383 333 L N 0.912 122.154 121.223 0.031 0.000 2.499 333 L HA 0.025 4.365 4.340 0.000 0.000 0.281 333 L C 1.813 178.683 176.870 0.000 0.000 1.234 333 L CA 0.640 55.482 54.840 0.003 0.000 0.839 333 L CB -0.228 41.843 42.059 0.019 0.000 1.104 333 L HN 0.479 nan 8.230 nan 0.000 0.500 334 A N 2.200 125.015 122.820 -0.008 0.000 1.897 334 A HA -0.064 4.256 4.320 0.000 0.000 0.215 334 A C 0.580 178.164 177.584 0.001 0.000 1.181 334 A CA 0.911 52.945 52.037 -0.004 0.000 0.620 334 A CB -0.242 18.755 19.000 -0.006 0.000 0.821 334 A HN 0.786 nan 8.150 nan 0.000 0.443 335 D N -2.208 118.194 120.400 0.004 0.000 2.340 335 D HA 0.448 5.088 4.640 0.000 0.000 0.243 335 D C 0.785 177.091 176.300 0.009 0.000 0.988 335 D CA -0.574 53.429 54.000 0.005 0.000 0.959 335 D CB 1.114 41.918 40.800 0.006 0.000 1.226 335 D HN 0.031 nan 8.370 nan 0.000 0.509 336 K N 0.116 120.517 120.400 0.001 0.000 2.026 336 K HA -0.030 4.290 4.320 0.000 0.000 0.208 336 K C 0.379 176.992 176.600 0.022 0.000 1.048 336 K CA 1.002 57.291 56.287 0.003 0.000 0.929 336 K CB -0.154 32.336 32.500 -0.017 0.000 0.713 336 K HN 0.445 nan 8.250 nan 0.000 0.439 337 N N 0.124 118.836 118.700 0.021 0.000 2.629 337 N HA 0.332 5.072 4.740 0.000 0.000 0.279 337 N C -0.898 174.672 175.510 0.099 0.000 1.344 337 N CA -0.672 52.436 53.050 0.096 0.000 0.789 337 N CB 1.514 40.083 38.487 0.136 0.000 1.508 337 N HN -0.117 nan 8.380 nan 0.000 0.516 338 L N 0.602 121.919 121.223 0.157 0.000 2.307 338 L HA 0.382 4.722 4.340 0.000 0.000 0.284 338 L C 0.041 177.003 176.870 0.154 0.000 1.023 338 L CA -0.503 54.399 54.840 0.104 0.000 0.810 338 L CB 1.616 43.707 42.059 0.053 0.000 1.231 338 L HN 0.450 nan 8.230 nan 0.000 0.423 339 Q N 2.271 122.140 119.800 0.115 0.000 2.316 339 Q HA 0.608 4.949 4.340 0.000 0.000 0.264 339 Q C -0.444 175.622 176.000 0.110 0.000 0.987 339 Q CA -0.683 55.204 55.803 0.140 0.000 0.852 339 Q CB 2.175 31.008 28.738 0.159 0.000 1.287 339 Q HN 0.763 nan 8.270 nan 0.000 0.448 340 A N 5.052 127.941 122.820 0.114 0.000 2.492 340 A HA 0.289 4.609 4.320 0.000 0.000 0.236 340 A C -2.153 175.487 177.584 0.093 0.000 1.078 340 A CA -0.761 51.330 52.037 0.090 0.000 0.773 340 A CB -0.394 18.659 19.000 0.090 0.000 1.023 340 A HN 0.644 nan 8.150 nan 0.000 0.504 341 P HA 0.342 nan 4.420 nan 0.000 0.275 341 P C -1.245 176.078 177.300 0.039 0.000 1.227 341 P CA -0.147 62.980 63.100 0.045 0.000 0.781 341 P CB 0.729 32.449 31.700 0.034 0.000 0.906 342 L N 2.598 123.841 121.223 0.033 0.000 2.341 342 L HA 0.579 4.919 4.340 0.000 0.000 0.278 342 L C 0.268 177.153 176.870 0.026 0.000 1.005 342 L CA -1.058 53.800 54.840 0.029 0.000 0.818 342 L CB 1.175 43.250 42.059 0.027 0.000 1.259 342 L HN 0.453 nan 8.230 nan 0.000 0.418 343 A N 3.706 126.540 122.820 0.024 0.000 2.290 343 A HA 0.425 4.745 4.320 0.000 0.000 0.310 343 A C 0.129 177.731 177.584 0.030 0.000 1.202 343 A CA -0.622 51.426 52.037 0.018 0.000 0.837 343 A CB 0.295 19.299 19.000 0.007 0.000 1.139 343 A HN 0.673 nan 8.150 nan 0.000 0.509 344 K N 1.477 121.893 120.400 0.027 0.000 2.511 344 K HA 0.241 4.561 4.320 0.000 0.000 0.280 344 K C 1.235 177.842 176.600 0.011 0.000 1.008 344 K CA 1.430 57.750 56.287 0.055 0.000 1.050 344 K CB -0.065 32.442 32.500 0.012 0.000 0.889 344 K HN 1.644 nan 8.250 nan 0.000 0.484 345 G N 2.459 111.358 108.800 0.166 0.000 2.225 345 G HA2 -0.334 3.626 3.960 0.000 0.000 0.254 345 G HA3 -0.334 3.626 3.960 0.000 0.000 0.254 345 G C 0.084 175.056 174.900 0.119 0.000 0.988 345 G CA 0.443 45.623 45.100 0.132 0.000 0.625 345 G HN 0.706 nan 8.290 nan 0.000 0.527 346 Q N 0.737 120.586 119.800 0.082 0.000 2.300 346 Q HA 0.411 4.751 4.340 0.000 0.000 0.280 346 Q C 0.264 176.288 176.000 0.041 0.000 1.033 346 Q CA -0.137 55.694 55.803 0.046 0.000 0.903 346 Q CB 0.709 29.466 28.738 0.032 0.000 1.195 346 Q HN 0.272 nan 8.270 nan 0.000 0.386 347 V N 7.115 127.043 119.914 0.024 0.000 2.389 347 V HA 0.037 4.157 4.120 0.000 0.000 0.264 347 V C 0.554 176.642 176.094 -0.010 0.000 1.049 347 V CA -0.053 62.249 62.300 0.004 0.000 0.932 347 V CB 0.383 32.208 31.823 0.003 0.000 1.011 347 V HN 0.772 nan 8.190 nan 0.000 0.475 348 I N 2.032 122.584 120.570 -0.029 0.000 4.081 348 I HA 0.791 4.961 4.170 0.000 0.000 0.333 348 I C 0.780 176.869 176.117 -0.046 0.000 1.413 348 I CA 0.016 61.299 61.300 -0.029 0.000 1.110 348 I CB 0.089 38.072 38.000 -0.028 0.000 1.082 348 I HN 0.601 nan 8.210 nan 0.000 0.402 349 G N 0.175 108.938 108.800 -0.063 0.000 2.360 349 G HA2 0.463 4.424 3.960 0.000 0.000 0.276 349 G HA3 0.463 4.424 3.960 0.000 0.000 0.276 349 G C -1.892 172.951 174.900 -0.094 0.000 1.256 349 G CA -0.923 44.134 45.100 -0.072 0.000 0.890 349 G HN 0.112 nan 8.290 nan 0.000 0.486 350 K N -0.798 119.540 120.400 -0.102 0.000 2.502 350 K HA 0.687 5.007 4.320 0.000 0.000 0.257 350 K C -0.869 175.655 176.600 -0.126 0.000 0.938 350 K CA -0.513 55.711 56.287 -0.105 0.000 0.819 350 K CB 2.469 34.933 32.500 -0.060 0.000 1.333 350 K HN 0.529 nan 8.250 nan 0.000 0.434 351 V N 3.369 123.179 119.914 -0.173 0.000 2.407 351 V HA 0.472 4.593 4.120 0.000 0.000 0.278 351 V C -0.549 175.337 176.094 -0.347 0.000 1.037 351 V CA -0.845 61.327 62.300 -0.213 0.000 0.900 351 V CB 1.428 33.070 31.823 -0.302 0.000 0.983 351 V HN 0.459 nan 8.190 nan 0.000 0.459 352 V N 5.325 125.038 119.914 -0.335 0.000 2.495 352 V HA 0.465 4.586 4.120 0.000 0.000 0.298 352 V C -1.024 174.847 176.094 -0.371 0.000 1.031 352 V CA -0.766 61.378 62.300 -0.259 0.000 0.871 352 V CB 1.589 33.356 31.823 -0.093 0.000 0.988 352 V HN 0.738 nan 8.190 nan 0.000 0.432 353 Y N 2.818 123.131 120.300 0.022 0.000 2.331 353 Y HA 0.747 5.297 4.550 0.000 0.000 0.338 353 Y C 0.456 176.384 175.900 0.047 0.000 0.992 353 Y CA -0.447 57.678 58.100 0.040 0.000 1.121 353 Y CB 1.726 40.213 38.460 0.045 0.000 1.184 353 Y HN 0.726 nan 8.280 nan 0.000 0.469 354 A N 3.547 126.466 122.820 0.166 0.000 2.374 354 A HA 0.846 5.166 4.320 0.000 0.000 0.317 354 A C -1.960 175.696 177.584 0.120 0.000 1.094 354 A CA -0.720 51.385 52.037 0.113 0.000 0.765 354 A CB 1.502 20.537 19.000 0.059 0.000 1.268 354 A HN 0.627 nan 8.150 nan 0.000 0.438 355 L N 1.125 122.406 121.223 0.097 0.000 2.436 355 L HA 0.591 4.931 4.340 0.000 0.000 0.268 355 L C -0.814 176.089 176.870 0.056 0.000 0.974 355 L CA 0.158 55.047 54.840 0.082 0.000 0.826 355 L CB 1.365 43.479 42.059 0.091 0.000 1.291 355 L HN 0.827 nan 8.230 nan 0.000 0.406 356 D N 4.450 124.875 120.400 0.041 0.000 2.702 356 D HA -0.161 4.480 4.640 0.000 0.000 0.233 356 D C 1.193 177.510 176.300 0.029 0.000 1.164 356 D CA 1.870 55.888 54.000 0.029 0.000 0.638 356 D CB -0.995 39.820 40.800 0.025 0.000 1.041 356 D HN 1.246 nan 8.370 nan 0.000 0.422 357 G N -0.859 107.959 108.800 0.030 0.000 2.184 357 G HA2 -0.381 3.579 3.960 0.000 0.000 0.264 357 G HA3 -0.381 3.579 3.960 0.000 0.000 0.264 357 G C 0.355 175.274 174.900 0.031 0.000 0.975 357 G CA 0.761 45.877 45.100 0.026 0.000 0.642 357 G HN 0.673 nan 8.290 nan 0.000 0.536 358 K N 0.254 120.679 120.400 0.042 0.000 2.318 358 K HA 0.506 4.826 4.320 0.000 0.000 0.249 358 K C -1.377 175.260 176.600 0.061 0.000 0.942 358 K CA -0.926 55.389 56.287 0.047 0.000 0.808 358 K CB 1.049 33.578 32.500 0.047 0.000 1.189 358 K HN -0.058 nan 8.250 nan 0.000 0.428 359 D N 3.892 124.327 120.400 0.058 0.000 2.365 359 D HA 0.127 4.767 4.640 0.000 0.000 0.237 359 D C 0.956 177.309 176.300 0.088 0.000 1.190 359 D CA -0.013 54.029 54.000 0.070 0.000 0.867 359 D CB 0.684 41.514 40.800 0.050 0.000 1.050 359 D HN 0.543 nan 8.370 nan 0.000 0.491 360 I N -0.290 120.352 120.570 0.120 0.000 3.462 360 I HA 0.462 4.632 4.170 0.000 0.000 0.290 360 I C 0.459 176.651 176.117 0.124 0.000 1.236 360 I CA -0.041 61.330 61.300 0.117 0.000 1.418 360 I CB 0.470 38.544 38.000 0.123 0.000 1.102 360 I HN 0.177 nan 8.210 nan 0.000 0.441 361 A N 0.779 123.704 122.820 0.175 0.000 2.582 361 A HA 0.657 4.977 4.320 0.000 0.000 0.297 361 A C -0.523 177.261 177.584 0.333 0.000 1.059 361 A CA 0.089 52.246 52.037 0.201 0.000 0.705 361 A CB 1.000 20.078 19.000 0.131 0.000 1.279 361 A HN 0.389 nan 8.150 nan 0.000 0.404 362 S N 0.470 116.311 115.700 0.235 0.000 2.732 362 S HA 1.042 5.512 4.470 0.000 0.000 0.293 362 S C -0.482 174.128 174.600 0.018 0.000 1.159 362 S CA 0.035 58.321 58.200 0.143 0.000 0.847 362 S CB 1.737 64.964 63.200 0.046 0.000 1.169 362 S HN 2.716 nan 8.310 nan 0.000 0.501 363 A N 1.150 123.908 122.820 -0.104 0.000 2.590 363 A HA 0.604 4.924 4.320 0.000 0.000 0.296 363 A C -1.361 176.131 177.584 -0.154 0.000 1.050 363 A CA -0.944 50.950 52.037 -0.239 0.000 0.697 363 A CB 0.441 18.997 19.000 -0.740 0.000 1.277 363 A HN 0.728 nan 8.150 nan 0.000 0.411 364 N N -0.061 118.581 118.700 -0.097 0.000 2.416 364 N HA 0.395 5.135 4.740 0.000 0.000 0.246 364 N C -0.718 174.719 175.510 -0.121 0.000 1.260 364 N CA 0.121 53.123 53.050 -0.081 0.000 0.897 364 N CB 0.757 39.225 38.487 -0.031 0.000 1.110 364 N HN 0.645 nan 8.380 nan 0.000 0.439 365 L N 1.211 122.351 121.223 -0.139 0.000 2.362 365 L HA 0.375 4.715 4.340 0.000 0.000 0.275 365 L C -0.680 176.111 176.870 -0.131 0.000 0.998 365 L CA -0.341 54.382 54.840 -0.196 0.000 0.820 365 L CB 1.410 43.277 42.059 -0.320 0.000 1.270 365 L HN 0.501 nan 8.230 nan 0.000 0.415 366 Q N 2.608 122.338 119.800 -0.117 0.000 2.399 366 Q HA 0.634 4.974 4.340 0.000 0.000 0.276 366 Q C -1.164 174.812 176.000 -0.041 0.000 1.098 366 Q CA -1.131 54.653 55.803 -0.032 0.000 0.827 366 Q CB 2.600 31.392 28.738 0.090 0.000 1.386 366 Q HN 0.441 nan 8.270 nan 0.000 0.443 367 V N 2.422 122.352 119.914 0.028 0.000 2.614 367 V HA 0.021 4.141 4.120 0.000 0.000 0.291 367 V C 0.581 176.756 176.094 0.135 0.000 1.049 367 V CA 0.293 62.616 62.300 0.039 0.000 1.038 367 V CB 0.820 32.669 31.823 0.044 0.000 0.980 367 V HN 0.841 nan 8.190 nan 0.000 0.481 368 M N 3.004 122.649 119.600 0.075 0.000 2.567 368 M HA 0.218 4.698 4.480 0.000 0.000 0.261 368 M C 0.262 176.705 176.300 0.238 0.000 1.180 368 M CA 0.513 55.893 55.300 0.134 0.000 1.143 368 M CB -0.609 31.941 32.600 -0.083 0.000 1.319 368 M HN 0.835 nan 8.290 nan 0.000 0.490 369 N N -0.060 118.712 118.700 0.120 0.000 2.265 369 N HA 0.335 5.075 4.740 0.000 0.000 0.300 369 N C -1.205 174.341 175.510 0.061 0.000 1.148 369 N CA -0.758 52.346 53.050 0.090 0.000 0.772 369 N CB 0.796 39.317 38.487 0.056 0.000 1.434 369 N HN -0.211 nan 8.380 nan 0.000 0.481 370 D N 0.124 120.550 120.400 0.043 0.000 2.414 370 D HA 0.194 4.834 4.640 0.000 0.000 0.242 370 D C -0.665 175.650 176.300 0.024 0.000 1.129 370 D CA 0.174 54.191 54.000 0.029 0.000 0.885 370 D CB 0.935 41.745 40.800 0.018 0.000 1.198 370 D HN 0.213 nan 8.370 nan 0.000 0.437 371 V N 2.549 122.477 119.914 0.022 0.000 2.409 371 V HA 0.530 4.650 4.120 0.000 0.000 0.290 371 V C 0.916 177.025 176.094 0.025 0.000 1.017 371 V CA -0.762 61.550 62.300 0.020 0.000 0.841 371 V CB 1.529 33.361 31.823 0.016 0.000 1.003 371 V HN 0.578 nan 8.190 nan 0.000 0.426 372 G N 2.747 111.561 108.800 0.023 0.000 2.531 372 G HA2 0.678 4.638 3.960 0.000 0.000 0.281 372 G HA3 0.678 4.638 3.960 0.000 0.000 0.281 372 G C -0.226 174.695 174.900 0.035 0.000 1.382 372 G CA 0.389 45.504 45.100 0.026 0.000 1.045 372 G HN 1.100 nan 8.290 nan 0.000 0.533 373 E N 0.000 120.220 120.200 0.033 0.000 2.725 373 E HA 0.000 4.350 4.350 0.000 0.000 0.291 373 E CA 0.000 56.423 56.400 0.038 0.000 0.976 373 E CB 0.000 29.727 29.700 0.045 0.000 0.812 373 E HN 0.000 nan 8.360 nan 0.000 0.440