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 3qfh_1_F DATA FIRST_RESID 28 DATA SEQUENCE SEELYYSVEY KNTATFNKLV KKKSLNVVYN IPELHVAQIK MTKMHANALA DATA SEQUENCE NYKNDIKYIN ATCSTCITXX XXIDRTSNES LFSRQWDMNK ITNNGASYDD DATA SEQUENCE LPKHANTKIA IIDTGVMKNH DDLKNNFSTD SKNLVPLNGF RGTEPEETGD DATA SEQUENCE VHDVNDRKGH GTMVSGQTSA NGKLIGVAPN NKFTMYRVFG SKKTELLWVS DATA SEQUENCE KAIVQAANDG NQVINISVGS YIILDKNDHQ TFRKDEKVEY DALQKAINYA DATA SEQUENCE KKKKSIVVAA AGNDGIDVND KQKLKLQREY QGNGEVKDVP ASMDNVVTVG DATA SEQUENCE STDQKSNLSE FSNFGMNYTD IAAPGGSFAY LNQFGVDKWM NEGYMHKENI DATA SEQUENCE LTTANNGRYI YQAGTSLATP KVSGALALII DKYHLEKHPD KAIELLYQHG DATA SEQUENCE TSKNNKPFSR YGHGELDVYK ALNVANQKAS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 28 S HA 0.000 nan 4.470 nan 0.000 0.327 28 S C 0.000 174.630 174.600 0.051 0.000 1.055 28 S CA 0.000 58.231 58.200 0.051 0.000 1.107 28 S CB 0.000 63.231 63.200 0.052 0.000 0.593 29 E N 2.238 122.469 120.200 0.050 0.000 2.405 29 E HA 0.370 4.720 4.350 -0.000 0.000 0.253 29 E C 0.377 177.010 176.600 0.056 0.000 1.257 29 E CA -0.769 55.657 56.400 0.042 0.000 0.960 29 E CB 0.365 30.088 29.700 0.038 0.000 1.077 29 E HN 0.791 nan 8.360 nan 0.000 0.512 30 E N 0.850 121.069 120.200 0.030 0.000 2.259 30 E HA 0.342 4.691 4.350 -0.000 0.000 0.281 30 E C -0.593 176.026 176.600 0.032 0.000 1.037 30 E CA -0.255 56.164 56.400 0.032 0.000 0.854 30 E CB 0.498 30.177 29.700 -0.033 0.000 1.051 30 E HN 0.250 nan 8.360 nan 0.000 0.409 31 L N 2.251 123.531 121.223 0.095 0.000 2.298 31 L HA 0.431 4.771 4.340 -0.000 0.000 0.268 31 L C -0.594 176.241 176.870 -0.059 0.000 1.010 31 L CA -1.538 53.313 54.840 0.019 0.000 0.812 31 L CB 0.895 42.910 42.059 -0.074 0.000 1.331 31 L HN 0.564 nan 8.230 nan 0.000 0.450 32 Y N 0.119 120.324 120.300 -0.158 0.000 2.365 32 Y HA 0.343 4.893 4.550 -0.000 0.000 0.340 32 Y C -0.687 175.066 175.900 -0.245 0.000 1.016 32 Y CA 0.099 58.134 58.100 -0.108 0.000 1.196 32 Y CB 0.333 38.707 38.460 -0.143 0.000 1.167 32 Y HN 0.174 nan 8.280 nan 0.000 0.509 33 Y N 0.638 121.035 120.300 0.162 0.000 2.429 33 Y HA 0.439 4.988 4.550 -0.000 0.000 0.342 33 Y C 0.170 176.166 175.900 0.161 0.000 1.004 33 Y CA -0.780 57.416 58.100 0.159 0.000 1.075 33 Y CB 1.896 40.464 38.460 0.181 0.000 1.214 33 Y HN 0.389 nan 8.280 nan 0.000 0.455 34 S N 2.220 118.079 115.700 0.266 0.000 2.480 34 S HA 0.655 5.125 4.470 -0.000 0.000 0.286 34 S C -0.868 173.870 174.600 0.230 0.000 1.180 34 S CA -0.675 57.647 58.200 0.203 0.000 1.075 34 S CB 0.815 64.082 63.200 0.113 0.000 0.996 34 S HN 0.353 nan 8.310 nan 0.000 0.487 35 V N 3.270 123.316 119.914 0.219 0.000 2.531 35 V HA 0.424 4.544 4.120 -0.000 0.000 0.301 35 V C -0.229 175.947 176.094 0.138 0.000 1.034 35 V CA -0.770 61.660 62.300 0.217 0.000 0.865 35 V CB 1.812 33.799 31.823 0.273 0.000 0.995 35 V HN 0.865 nan 8.190 nan 0.000 0.424 36 E N 3.953 124.227 120.200 0.123 0.000 2.113 36 E HA 0.533 4.883 4.350 -0.000 0.000 0.273 36 E C -1.305 175.291 176.600 -0.007 0.000 0.924 36 E CA -0.538 55.864 56.400 0.003 0.000 0.764 36 E CB 1.024 30.788 29.700 0.106 0.000 1.104 36 E HN 0.682 nan 8.360 nan 0.000 0.406 37 Y N 2.371 122.601 120.300 -0.117 0.000 2.618 37 Y HA 0.536 5.086 4.550 -0.000 0.000 0.326 37 Y C 0.568 176.416 175.900 -0.087 0.000 1.168 37 Y CA -0.925 57.100 58.100 -0.124 0.000 1.269 37 Y CB 0.869 39.119 38.460 -0.350 0.000 1.388 37 Y HN 0.253 nan 8.280 nan 0.000 0.528 38 K N -0.448 120.042 120.400 0.150 0.000 2.262 38 K HA 0.123 4.443 4.320 -0.000 0.000 0.200 38 K C -0.270 176.298 176.600 -0.053 0.000 1.058 38 K CA 0.431 56.695 56.287 -0.039 0.000 0.974 38 K CB 0.261 32.757 32.500 -0.007 0.000 0.910 38 K HN 0.614 nan 8.250 nan 0.000 0.484 39 N N -0.298 118.526 118.700 0.206 0.000 2.260 39 N HA 0.132 4.871 4.740 -0.000 0.000 0.293 39 N C -0.008 175.733 175.510 0.386 0.000 1.058 39 N CA -0.176 53.019 53.050 0.241 0.000 0.824 39 N CB 1.926 40.495 38.487 0.135 0.000 1.551 39 N HN -0.199 nan 8.380 nan 0.000 0.475 40 T N 1.112 115.912 114.554 0.410 0.000 2.821 40 T HA -0.036 4.314 4.350 -0.000 0.000 0.267 40 T C 1.650 176.451 174.700 0.169 0.000 1.046 40 T CA 1.637 63.925 62.100 0.313 0.000 1.139 40 T CB -0.215 68.801 68.868 0.246 0.000 0.871 40 T HN 0.646 nan 8.240 nan 0.000 0.454 41 A N 2.154 125.053 122.820 0.133 0.000 1.858 41 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 41 A C 2.666 180.276 177.584 0.044 0.000 1.190 41 A CA 2.330 54.408 52.037 0.068 0.000 0.617 41 A CB -1.393 17.643 19.000 0.059 0.000 0.827 41 A HN 0.608 nan 8.150 nan 0.000 0.443 42 T N -3.449 111.150 114.554 0.075 0.000 2.962 42 T HA -0.104 4.246 4.350 -0.000 0.000 0.270 42 T C 1.616 176.339 174.700 0.038 0.000 1.088 42 T CA 1.429 63.560 62.100 0.052 0.000 1.127 42 T CB -0.399 68.516 68.868 0.079 0.000 0.883 42 T HN 0.336 nan 8.240 nan 0.000 0.493 43 F N 3.042 122.932 119.950 -0.101 0.000 2.149 43 F HA 0.137 4.664 4.527 -0.000 0.000 0.294 43 F C 1.955 177.615 175.800 -0.233 0.000 1.095 43 F CA 0.834 58.691 58.000 -0.239 0.000 1.276 43 F CB -0.538 38.105 39.000 -0.595 0.000 1.023 43 F HN 0.019 nan 8.300 nan 0.000 0.480 44 N N 1.016 119.538 118.700 -0.296 0.000 2.166 44 N HA -0.169 4.571 4.740 -0.000 0.000 0.186 44 N C 1.810 177.151 175.510 -0.282 0.000 1.019 44 N CA 1.304 54.156 53.050 -0.329 0.000 0.856 44 N CB -0.414 37.994 38.487 -0.132 0.000 0.993 44 N HN 0.377 nan 8.380 nan 0.000 0.426 45 K N 0.352 120.638 120.400 -0.188 0.000 2.009 45 K HA -0.131 4.189 4.320 -0.000 0.000 0.210 45 K C 1.925 178.398 176.600 -0.211 0.000 1.049 45 K CA 0.853 57.049 56.287 -0.153 0.000 0.929 45 K CB -0.326 32.118 32.500 -0.093 0.000 0.714 45 K HN 0.031 nan 8.250 nan 0.000 0.440 46 L N 1.024 122.081 121.223 -0.277 0.000 2.017 46 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 46 L C 2.110 178.761 176.870 -0.365 0.000 1.073 46 L CA 1.433 56.068 54.840 -0.341 0.000 0.745 46 L CB -0.432 41.402 42.059 -0.374 0.000 0.894 46 L HN -0.070 nan 8.230 nan 0.000 0.432 47 V N -0.083 119.533 119.914 -0.496 0.000 2.287 47 V HA -0.359 3.761 4.120 -0.000 0.000 0.248 47 V C 2.637 178.572 176.094 -0.265 0.000 1.053 47 V CA 2.271 64.306 62.300 -0.441 0.000 1.027 47 V CB -0.714 30.744 31.823 -0.608 0.000 0.646 47 V HN 0.540 nan 8.190 nan 0.000 0.447 48 K N 0.154 120.413 120.400 -0.234 0.000 2.097 48 K HA -0.212 4.108 4.320 -0.000 0.000 0.205 48 K C 2.265 178.791 176.600 -0.123 0.000 1.050 48 K CA 1.658 57.853 56.287 -0.153 0.000 0.938 48 K CB -0.110 32.312 32.500 -0.130 0.000 0.718 48 K HN 0.405 nan 8.250 nan 0.000 0.442 49 K N 0.463 120.780 120.400 -0.138 0.000 2.025 49 K HA -0.081 4.238 4.320 -0.000 0.000 0.207 49 K C 1.508 178.054 176.600 -0.091 0.000 1.049 49 K CA 1.201 57.425 56.287 -0.105 0.000 0.933 49 K CB 0.208 32.639 32.500 -0.115 0.000 0.714 49 K HN -0.068 nan 8.250 nan 0.000 0.438 50 K N 0.524 120.852 120.400 -0.121 0.000 2.444 50 K HA 0.090 4.410 4.320 -0.000 0.000 0.193 50 K C 0.111 176.675 176.600 -0.060 0.000 1.024 50 K CA 0.374 56.614 56.287 -0.078 0.000 1.077 50 K CB 0.589 33.027 32.500 -0.103 0.000 0.833 50 K HN 0.147 nan 8.250 nan 0.000 0.517 51 S N 0.943 116.592 115.700 -0.084 0.000 3.682 51 S HA -0.147 4.323 4.470 -0.000 0.000 0.354 51 S C 0.166 174.721 174.600 -0.076 0.000 1.034 51 S CA 0.170 58.325 58.200 -0.075 0.000 1.084 51 S CB -1.911 61.259 63.200 -0.051 0.000 0.903 51 S HN 0.293 nan 8.310 nan 0.000 0.470 52 L N 1.348 122.511 121.223 -0.099 0.000 2.453 52 L HA 0.229 4.569 4.340 -0.000 0.000 0.272 52 L C 0.949 177.781 176.870 -0.064 0.000 1.182 52 L CA -0.196 54.596 54.840 -0.079 0.000 0.858 52 L CB 0.251 42.249 42.059 -0.100 0.000 1.120 52 L HN 0.197 nan 8.230 nan 0.000 0.474 53 N N 2.811 121.487 118.700 -0.040 0.000 2.719 53 N HA 0.123 4.862 4.740 -0.000 0.000 0.243 53 N C -0.898 174.620 175.510 0.014 0.000 1.104 53 N CA -0.300 52.734 53.050 -0.027 0.000 0.981 53 N CB 0.420 38.879 38.487 -0.047 0.000 1.290 53 N HN 0.266 nan 8.380 nan 0.000 0.513 54 V N 3.781 123.716 119.914 0.035 0.000 2.439 54 V HA 0.020 4.140 4.120 -0.000 0.000 0.271 54 V C 1.611 177.780 176.094 0.125 0.000 1.040 54 V CA -0.228 62.137 62.300 0.109 0.000 1.002 54 V CB 0.834 32.728 31.823 0.118 0.000 1.000 54 V HN 0.540 nan 8.190 nan 0.000 0.477 55 V N 2.397 122.424 119.914 0.187 0.000 3.644 55 V HA 0.405 4.525 4.120 -0.000 0.000 0.267 55 V C 0.074 176.388 176.094 0.366 0.000 1.277 55 V CA 0.381 62.824 62.300 0.239 0.000 1.096 55 V CB -0.503 31.488 31.823 0.280 0.000 0.828 55 V HN 0.648 nan 8.190 nan 0.000 0.446 56 Y N 0.543 120.950 120.300 0.178 0.000 2.521 56 Y HA 0.676 5.226 4.550 -0.000 0.000 0.328 56 Y C -1.211 174.791 175.900 0.171 0.000 1.151 56 Y CA -0.988 57.217 58.100 0.174 0.000 1.054 56 Y CB 1.799 40.412 38.460 0.255 0.000 1.338 56 Y HN 0.222 nan 8.280 nan 0.000 0.453 57 N N 3.760 122.386 118.700 -0.125 0.000 2.331 57 N HA 0.578 5.318 4.740 -0.000 0.000 0.280 57 N C -1.957 173.486 175.510 -0.112 0.000 1.155 57 N CA -0.477 52.578 53.050 0.008 0.000 0.822 57 N CB 1.770 40.300 38.487 0.072 0.000 1.619 57 N HN 0.569 nan 8.380 nan 0.000 0.476 58 I N 3.747 124.302 120.570 -0.026 0.000 2.563 58 I HA 0.303 4.473 4.170 -0.000 0.000 0.276 58 I C -1.744 174.297 176.117 -0.127 0.000 1.074 58 I CA -1.828 59.415 61.300 -0.095 0.000 1.124 58 I CB 1.966 39.923 38.000 -0.070 0.000 1.225 58 I HN 0.371 nan 8.210 nan 0.000 0.482 59 P HA -0.147 nan 4.420 nan 0.000 0.216 59 P C 1.100 178.193 177.300 -0.345 0.000 1.150 59 P CA 1.364 64.375 63.100 -0.149 0.000 0.837 59 P CB 0.368 32.020 31.700 -0.081 0.000 0.786 60 E N -0.672 119.355 120.200 -0.288 0.000 2.204 60 E HA -0.097 4.253 4.350 -0.000 0.000 0.195 60 E C 1.602 178.030 176.600 -0.286 0.000 0.990 60 E CA 0.936 57.153 56.400 -0.305 0.000 0.821 60 E CB -0.709 28.707 29.700 -0.473 0.000 0.750 60 E HN 0.289 nan 8.360 nan 0.000 0.477 61 L N -1.100 119.952 121.223 -0.286 0.000 2.640 61 L HA 0.227 4.567 4.340 -0.000 0.000 0.230 61 L C -0.336 176.423 176.870 -0.184 0.000 1.123 61 L CA -0.168 54.572 54.840 -0.167 0.000 0.900 61 L CB -0.284 41.689 42.059 -0.144 0.000 1.146 61 L HN 0.189 nan 8.230 nan 0.000 0.484 62 H N -0.789 118.038 119.070 -0.406 0.000 2.770 62 H HA -0.117 4.439 4.556 -0.000 0.000 0.309 62 H C -0.329 174.246 175.328 -1.256 0.000 1.206 62 H CA 0.693 56.119 56.048 -1.036 0.000 1.147 62 H CB -1.535 27.758 29.762 -0.781 0.000 1.422 62 H HN 0.254 nan 8.280 nan 0.000 0.420 63 V N -2.933 116.657 119.914 -0.541 0.000 2.823 63 V HA 1.003 5.123 4.120 -0.000 0.000 0.312 63 V C 0.021 176.146 176.094 0.052 0.000 1.072 63 V CA -0.298 61.873 62.300 -0.215 0.000 0.937 63 V CB 2.572 34.355 31.823 -0.066 0.000 1.013 63 V HN 0.537 nan 8.190 nan 0.000 0.430 64 A N 3.099 126.020 122.820 0.169 0.000 2.593 64 A HA 0.849 5.169 4.320 -0.000 0.000 0.290 64 A C -1.075 176.680 177.584 0.283 0.000 1.126 64 A CA -0.784 51.414 52.037 0.269 0.000 0.695 64 A CB 2.193 21.391 19.000 0.330 0.000 1.290 64 A HN 1.025 nan 8.150 nan 0.000 0.414 65 Q N 0.497 120.495 119.800 0.329 0.000 2.333 65 Q HA 0.723 5.063 4.340 -0.000 0.000 0.267 65 Q C -1.718 174.456 176.000 0.290 0.000 1.012 65 Q CA -0.421 55.571 55.803 0.315 0.000 0.824 65 Q CB 1.296 30.242 28.738 0.347 0.000 1.290 65 Q HN 0.662 nan 8.270 nan 0.000 0.449 66 I N 2.897 123.621 120.570 0.257 0.000 2.545 66 I HA 0.384 4.554 4.170 -0.000 0.000 0.292 66 I C -0.608 175.559 176.117 0.083 0.000 1.040 66 I CA -0.883 60.522 61.300 0.175 0.000 1.068 66 I CB 2.153 40.272 38.000 0.198 0.000 1.251 66 I HN 0.419 nan 8.210 nan 0.000 0.424 67 K N 8.390 128.743 120.400 -0.079 0.000 2.264 67 K HA 0.690 5.010 4.320 -0.000 0.000 0.277 67 K C -0.876 175.678 176.600 -0.076 0.000 1.067 67 K CA -0.295 55.840 56.287 -0.255 0.000 0.900 67 K CB 0.698 32.917 32.500 -0.468 0.000 1.124 67 K HN 0.711 nan 8.250 nan 0.000 0.469 68 M N 0.340 119.965 119.600 0.042 0.000 2.833 68 M HA 0.289 4.769 4.480 -0.000 0.000 0.270 68 M C -0.605 175.765 176.300 0.117 0.000 1.209 68 M CA -1.037 54.281 55.300 0.029 0.000 0.826 68 M CB 1.397 34.007 32.600 0.017 0.000 1.657 68 M HN 0.413 nan 8.290 nan 0.000 0.492 69 T N -1.678 112.889 114.554 0.022 0.000 2.828 69 T HA 0.279 4.629 4.350 -0.000 0.000 0.290 69 T C 0.685 175.441 174.700 0.094 0.000 1.019 69 T CA -0.251 61.900 62.100 0.085 0.000 1.031 69 T CB 1.602 70.494 68.868 0.039 0.000 1.001 69 T HN 0.950 nan 8.240 nan 0.000 0.531 70 K N 0.552 121.037 120.400 0.141 0.000 2.097 70 K HA -0.058 4.262 4.320 -0.000 0.000 0.206 70 K C 2.260 178.783 176.600 -0.130 0.000 1.049 70 K CA 1.266 57.589 56.287 0.060 0.000 0.933 70 K CB -0.260 32.342 32.500 0.170 0.000 0.717 70 K HN 0.703 nan 8.250 nan 0.000 0.442 71 M N -0.500 119.081 119.600 -0.032 0.000 2.175 71 M HA -0.139 4.341 4.480 -0.000 0.000 0.264 71 M C 1.836 178.068 176.300 -0.113 0.000 1.063 71 M CA 1.504 56.757 55.300 -0.079 0.000 1.119 71 M CB -0.276 32.316 32.600 -0.013 0.000 1.377 71 M HN 0.236 nan 8.290 nan 0.000 0.415 72 H N -0.117 118.877 119.070 -0.126 0.000 2.423 72 H HA 0.049 4.605 4.556 -0.000 0.000 0.297 72 H C 2.129 177.361 175.328 -0.159 0.000 1.075 72 H CA 1.569 57.553 56.048 -0.107 0.000 1.342 72 H CB -0.235 29.485 29.762 -0.070 0.000 1.395 72 H HN 0.383 nan 8.280 nan 0.000 0.530 73 A N 0.879 123.582 122.820 -0.194 0.000 1.902 73 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 73 A C 2.185 179.605 177.584 -0.273 0.000 1.181 73 A CA 1.625 53.454 52.037 -0.346 0.000 0.623 73 A CB -0.308 18.145 19.000 -0.913 0.000 0.818 73 A HN 0.394 nan 8.150 nan 0.000 0.443 74 N N 0.485 118.914 118.700 -0.452 0.000 2.069 74 N HA -0.153 4.587 4.740 -0.000 0.000 0.191 74 N C 1.976 177.387 175.510 -0.165 0.000 1.031 74 N CA 1.624 54.420 53.050 -0.423 0.000 0.852 74 N CB -0.536 37.679 38.487 -0.452 0.000 1.018 74 N HN 0.469 nan 8.380 nan 0.000 0.423 75 A N 1.266 124.004 122.820 -0.136 0.000 1.902 75 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 75 A C 2.289 179.936 177.584 0.106 0.000 1.181 75 A CA 0.997 52.999 52.037 -0.058 0.000 0.623 75 A CB -0.790 18.142 19.000 -0.113 0.000 0.818 75 A HN 0.229 nan 8.150 nan 0.000 0.443 76 L N -0.213 121.085 121.223 0.125 0.000 2.079 76 L HA -0.091 4.249 4.340 -0.000 0.000 0.210 76 L C 2.614 179.659 176.870 0.292 0.000 1.081 76 L CA 1.993 56.977 54.840 0.240 0.000 0.752 76 L CB -0.544 41.586 42.059 0.117 0.000 0.896 76 L HN 0.350 nan 8.230 nan 0.000 0.433 77 A N -0.941 121.981 122.820 0.170 0.000 2.178 77 A HA -0.154 4.165 4.320 -0.000 0.000 0.218 77 A C 1.827 179.483 177.584 0.120 0.000 1.157 77 A CA 1.431 53.574 52.037 0.177 0.000 0.689 77 A CB -0.708 18.415 19.000 0.206 0.000 0.787 77 A HN 0.582 nan 8.150 nan 0.000 0.465 78 N N -1.079 117.653 118.700 0.052 0.000 2.494 78 N HA -0.008 4.732 4.740 -0.000 0.000 0.182 78 N C -0.529 174.877 175.510 -0.173 0.000 1.076 78 N CA 0.481 53.472 53.050 -0.098 0.000 0.908 78 N CB -0.297 38.054 38.487 -0.226 0.000 0.967 78 N HN 0.593 nan 8.380 nan 0.000 0.449 79 Y N 1.487 121.802 120.300 0.024 0.000 2.623 79 Y HA 0.136 4.686 4.550 -0.000 0.000 0.341 79 Y C 1.370 177.289 175.900 0.032 0.000 1.292 79 Y CA -0.388 57.728 58.100 0.028 0.000 1.840 79 Y CB 0.280 38.763 38.460 0.039 0.000 1.865 79 Y HN -0.245 nan 8.280 nan 0.000 0.440 80 K N 0.476 120.923 120.400 0.078 0.000 2.211 80 K HA -0.166 4.154 4.320 -0.000 0.000 0.204 80 K C 1.011 177.643 176.600 0.054 0.000 1.047 80 K CA 0.897 57.213 56.287 0.048 0.000 0.935 80 K CB 0.056 32.562 32.500 0.009 0.000 0.728 80 K HN 0.575 nan 8.250 nan 0.000 0.452 81 N N 1.024 119.773 118.700 0.081 0.000 2.354 81 N HA -0.085 4.655 4.740 -0.000 0.000 0.179 81 N C 0.881 176.448 175.510 0.095 0.000 1.021 81 N CA 0.996 54.090 53.050 0.073 0.000 0.887 81 N CB 0.093 38.625 38.487 0.076 0.000 0.974 81 N HN 0.237 nan 8.380 nan 0.000 0.437 82 D N -0.454 120.034 120.400 0.146 0.000 2.431 82 D HA 0.137 4.777 4.640 -0.000 0.000 0.227 82 D C 0.369 176.781 176.300 0.187 0.000 1.030 82 D CA 0.193 54.293 54.000 0.166 0.000 0.897 82 D CB 1.151 42.050 40.800 0.165 0.000 1.058 82 D HN 0.063 nan 8.370 nan 0.000 0.500 83 I N 1.366 122.039 120.570 0.172 0.000 2.377 83 I HA 0.207 4.377 4.170 -0.000 0.000 0.293 83 I C 1.235 177.370 176.117 0.031 0.000 0.987 83 I CA -0.311 61.079 61.300 0.151 0.000 1.185 83 I CB 2.466 40.586 38.000 0.200 0.000 1.341 83 I HN -0.191 nan 8.210 nan 0.000 0.455 84 K N 4.461 124.832 120.400 -0.049 0.000 2.172 84 K HA 0.118 4.438 4.320 -0.000 0.000 0.203 84 K C -0.625 175.671 176.600 -0.507 0.000 1.040 84 K CA 0.944 57.041 56.287 -0.316 0.000 0.974 84 K CB 0.537 32.844 32.500 -0.323 0.000 0.857 84 K HN 0.463 nan 8.250 nan 0.000 0.464 85 Y N -0.698 119.650 120.300 0.081 0.000 2.597 85 Y HA 0.490 5.040 4.550 -0.000 0.000 0.340 85 Y C -0.830 175.132 175.900 0.103 0.000 1.097 85 Y CA -1.079 57.068 58.100 0.078 0.000 1.037 85 Y CB 1.719 40.205 38.460 0.044 0.000 1.305 85 Y HN -0.164 nan 8.280 nan 0.000 0.463 86 I N 3.012 123.753 120.570 0.285 0.000 2.644 86 I HA 0.396 4.566 4.170 -0.000 0.000 0.291 86 I C -1.466 174.690 176.117 0.066 0.000 1.180 86 I CA -0.725 60.717 61.300 0.236 0.000 1.040 86 I CB 2.332 40.530 38.000 0.331 0.000 1.255 86 I HN 0.788 nan 8.210 nan 0.000 0.422 87 N N 4.239 123.004 118.700 0.108 0.000 2.591 87 N HA 0.619 5.359 4.740 -0.000 0.000 0.263 87 N C -1.106 174.489 175.510 0.142 0.000 1.308 87 N CA -0.787 52.249 53.050 -0.023 0.000 0.837 87 N CB 2.257 40.679 38.487 -0.108 0.000 1.548 87 N HN 0.535 nan 8.380 nan 0.000 0.493 88 A N 1.003 123.835 122.820 0.020 0.000 2.477 88 A HA 0.308 4.628 4.320 -0.000 0.000 0.246 88 A C 0.402 177.908 177.584 -0.130 0.000 1.078 88 A CA 0.149 52.047 52.037 -0.231 0.000 0.770 88 A CB -0.345 18.515 19.000 -0.234 0.000 1.011 88 A HN 0.606 nan 8.150 nan 0.000 0.494 89 T N 2.304 116.776 114.554 -0.136 0.000 2.928 89 T HA 0.284 4.634 4.350 -0.000 0.000 0.305 89 T C 0.714 175.353 174.700 -0.102 0.000 1.035 89 T CA 0.330 62.376 62.100 -0.090 0.000 1.145 89 T CB -0.443 68.372 68.868 -0.090 0.000 0.963 89 T HN 0.999 nan 8.240 nan 0.000 0.545 90 C N 3.195 122.446 119.300 -0.083 0.000 2.593 90 C HA 0.548 5.008 4.460 -0.000 0.000 0.409 90 C C 1.791 176.754 174.990 -0.044 0.000 1.304 90 C CA -0.287 58.694 59.018 -0.061 0.000 2.007 90 C CB -0.311 27.397 27.740 -0.054 0.000 2.614 90 C HN 0.971 nan 8.230 nan 0.000 0.585 91 S N 1.951 117.647 115.700 -0.008 0.000 2.517 91 S HA -0.030 4.439 4.470 -0.000 0.000 0.228 91 S C 1.298 175.910 174.600 0.020 0.000 1.060 91 S CA 0.898 59.138 58.200 0.067 0.000 0.937 91 S CB -1.023 62.229 63.200 0.086 0.000 0.840 91 S HN 1.073 nan 8.310 nan 0.000 0.546 92 T N 0.207 114.765 114.554 0.005 0.000 3.235 92 T HA 0.172 4.521 4.350 -0.000 0.000 0.251 92 T C 1.833 176.535 174.700 0.003 0.000 1.060 92 T CA 0.293 62.391 62.100 -0.003 0.000 0.949 92 T CB -1.233 67.639 68.868 0.007 0.000 1.020 92 T HN 0.698 nan 8.240 nan 0.000 0.564 93 C N 0.561 119.856 119.300 -0.009 0.000 2.466 93 C HA 0.374 4.834 4.460 -0.000 0.000 0.278 93 C C 1.311 176.306 174.990 0.007 0.000 1.288 93 C CA -0.854 58.166 59.018 0.003 0.000 1.722 93 C CB -1.231 26.494 27.740 -0.025 0.000 2.017 93 C HN 0.584 nan 8.230 nan 0.000 0.488 94 I N 3.172 123.717 120.570 -0.041 0.000 2.575 94 I HA 0.376 4.546 4.170 -0.000 0.000 0.285 94 I C 0.721 176.826 176.117 -0.020 0.000 1.085 94 I CA 0.638 61.906 61.300 -0.054 0.000 1.403 94 I CB 0.949 38.883 38.000 -0.110 0.000 1.409 94 I HN 0.566 nan 8.210 nan 0.000 0.557 101 D N 5.328 125.620 120.400 -0.181 0.000 2.325 101 D HA 0.313 4.953 4.640 -0.000 0.000 0.251 101 D C 0.730 176.894 176.300 -0.227 0.000 1.196 101 D CA 0.260 54.164 54.000 -0.159 0.000 0.866 101 D CB 1.106 41.850 40.800 -0.093 0.000 1.101 101 D HN 0.457 nan 8.370 nan 0.000 0.476 102 R N 1.299 121.654 120.500 -0.241 0.000 2.453 102 R HA 0.103 4.443 4.340 -0.000 0.000 0.233 102 R C 1.187 177.446 176.300 -0.068 0.000 0.895 102 R CA 0.516 56.438 56.100 -0.298 0.000 1.028 102 R CB 0.693 30.671 30.300 -0.536 0.000 1.255 102 R HN 0.510 nan 8.270 nan 0.000 0.571 103 T N -2.446 112.078 114.554 -0.050 0.000 3.016 103 T HA 0.118 4.468 4.350 -0.000 0.000 0.271 103 T C 0.869 175.567 174.700 -0.003 0.000 0.968 103 T CA -0.153 61.946 62.100 -0.002 0.000 0.891 103 T CB 0.321 69.186 68.868 -0.005 0.000 1.149 103 T HN 0.058 nan 8.240 nan 0.000 0.524 104 S N 1.978 117.668 115.700 -0.016 0.000 2.617 104 S HA 0.191 4.661 4.470 -0.000 0.000 0.255 104 S C 1.149 175.746 174.600 -0.005 0.000 1.318 104 S CA -0.374 57.819 58.200 -0.012 0.000 0.978 104 S CB 0.236 63.425 63.200 -0.018 0.000 0.961 104 S HN 0.163 nan 8.310 nan 0.000 0.582 105 N N 1.089 119.786 118.700 -0.005 0.000 2.223 105 N HA -0.051 4.689 4.740 -0.000 0.000 0.185 105 N C 1.395 176.903 175.510 -0.005 0.000 1.016 105 N CA 1.117 54.164 53.050 -0.004 0.000 0.863 105 N CB -0.412 38.072 38.487 -0.004 0.000 0.983 105 N HN 0.638 nan 8.380 nan 0.000 0.429 106 E N 0.280 120.476 120.200 -0.005 0.000 2.385 106 E HA 0.039 4.389 4.350 -0.000 0.000 0.194 106 E C 0.260 176.850 176.600 -0.017 0.000 1.013 106 E CA -0.052 56.344 56.400 -0.006 0.000 0.866 106 E CB 0.015 29.717 29.700 0.003 0.000 0.832 106 E HN 0.075 nan 8.360 nan 0.000 0.500 107 S N 0.451 116.143 115.700 -0.014 0.000 2.549 107 S HA 0.088 4.558 4.470 -0.000 0.000 0.283 107 S C 0.980 175.568 174.600 -0.020 0.000 1.320 107 S CA -0.209 57.983 58.200 -0.012 0.000 1.058 107 S CB 0.383 63.588 63.200 0.008 0.000 0.882 107 S HN 0.137 nan 8.310 nan 0.000 0.498 108 L N 5.051 126.242 121.223 -0.053 0.000 2.640 108 L HA 0.240 4.579 4.340 -0.000 0.000 0.230 108 L C 1.476 178.323 176.870 -0.038 0.000 1.123 108 L CA -0.034 54.747 54.840 -0.099 0.000 0.900 108 L CB -0.275 41.618 42.059 -0.277 0.000 1.146 108 L HN 0.744 nan 8.230 nan 0.000 0.484 109 F N 1.678 121.565 119.950 -0.106 0.000 2.120 109 F HA -0.315 4.212 4.527 -0.000 0.000 0.300 109 F C 2.725 178.506 175.800 -0.033 0.000 1.095 109 F CA 1.871 59.822 58.000 -0.081 0.000 1.249 109 F CB -0.054 38.893 39.000 -0.089 0.000 0.995 109 F HN 0.203 nan 8.300 nan 0.000 0.480 110 S N 0.028 115.751 115.700 0.039 0.000 2.469 110 S HA -0.190 4.280 4.470 -0.000 0.000 0.238 110 S C 1.893 176.457 174.600 -0.060 0.000 0.998 110 S CA 1.045 59.237 58.200 -0.012 0.000 0.957 110 S CB -0.666 62.564 63.200 0.050 0.000 0.764 110 S HN 0.559 nan 8.310 nan 0.000 0.514 111 R N 0.691 121.153 120.500 -0.064 0.000 2.280 111 R HA 0.200 4.540 4.340 -0.000 0.000 0.195 111 R C 0.504 176.787 176.300 -0.028 0.000 0.935 111 R CA 0.236 56.345 56.100 0.016 0.000 1.033 111 R CB -0.030 30.307 30.300 0.061 0.000 0.964 111 R HN 0.557 nan 8.270 nan 0.000 0.489 112 Q N 1.684 121.336 119.800 -0.245 0.000 2.837 112 Q HA -0.017 4.323 4.340 -0.000 0.000 0.235 112 Q C 0.550 176.309 176.000 -0.402 0.000 1.348 112 Q CA -0.291 55.278 55.803 -0.391 0.000 0.990 112 Q CB 0.068 28.524 28.738 -0.469 0.000 1.570 112 Q HN 0.481 nan 8.270 nan 0.000 0.575 113 W N 2.810 124.045 121.300 -0.109 0.000 2.350 113 W HA -0.220 4.440 4.660 -0.000 0.000 0.289 113 W C 0.755 177.238 176.519 -0.060 0.000 1.215 113 W CA 1.439 58.739 57.345 -0.076 0.000 1.236 113 W CB -0.537 28.920 29.460 -0.005 0.000 1.130 113 W HN 0.466 nan 8.180 nan 0.000 0.541 114 D N 1.286 121.095 120.400 -0.985 0.000 2.117 114 D HA -0.254 4.385 4.640 -0.000 0.000 0.197 114 D C 1.931 178.045 176.300 -0.311 0.000 0.987 114 D CA 1.541 55.041 54.000 -0.833 0.000 0.829 114 D CB -0.896 39.180 40.800 -1.207 0.000 0.961 114 D HN 0.170 nan 8.370 nan 0.000 0.460 115 M N 0.695 120.106 119.600 -0.316 0.000 2.288 115 M HA 0.020 4.500 4.480 -0.000 0.000 0.266 115 M C 1.637 177.922 176.300 -0.025 0.000 1.072 115 M CA 0.823 56.053 55.300 -0.117 0.000 1.132 115 M CB -0.313 32.234 32.600 -0.089 0.000 1.386 115 M HN -0.083 nan 8.290 nan 0.000 0.432 116 N N -0.156 118.444 118.700 -0.166 0.000 2.188 116 N HA -0.175 4.565 4.740 -0.000 0.000 0.184 116 N C 1.654 177.207 175.510 0.072 0.000 1.018 116 N CA 1.085 54.123 53.050 -0.019 0.000 0.858 116 N CB -0.149 38.283 38.487 -0.092 0.000 0.989 116 N HN 0.245 nan 8.380 nan 0.000 0.426 117 K N 2.111 122.558 120.400 0.078 0.000 2.057 117 K HA -0.056 4.263 4.320 -0.000 0.000 0.207 117 K C 1.917 178.570 176.600 0.088 0.000 1.049 117 K CA 0.974 57.326 56.287 0.110 0.000 0.931 117 K CB -0.302 32.305 32.500 0.178 0.000 0.714 117 K HN 0.370 nan 8.250 nan 0.000 0.440 118 I N -2.114 118.501 120.570 0.075 0.000 3.728 118 I HA 0.131 4.301 4.170 -0.000 0.000 0.307 118 I C 0.754 176.917 176.117 0.077 0.000 1.276 118 I CA 0.883 62.228 61.300 0.074 0.000 1.285 118 I CB -0.067 37.967 38.000 0.056 0.000 1.038 118 I HN 0.089 nan 8.210 nan 0.000 0.445 119 T N -3.089 111.517 114.554 0.087 0.000 3.182 119 T HA 0.304 4.654 4.350 -0.000 0.000 0.277 119 T C 0.281 175.028 174.700 0.077 0.000 1.013 119 T CA -0.485 61.657 62.100 0.071 0.000 0.900 119 T CB -0.631 68.259 68.868 0.035 0.000 1.098 119 T HN 0.331 nan 8.240 nan 0.000 0.543 120 N N 3.248 121.962 118.700 0.025 0.000 2.696 120 N HA -0.171 4.569 4.740 -0.000 0.000 0.256 120 N C -0.513 175.004 175.510 0.011 0.000 1.031 120 N CA 0.790 53.787 53.050 -0.088 0.000 0.730 120 N CB -1.745 36.486 38.487 -0.426 0.000 0.894 120 N HN 0.540 nan 8.380 nan 0.000 0.544 121 N N -1.507 117.257 118.700 0.106 0.000 2.721 121 N HA -0.227 4.513 4.740 -0.000 0.000 0.249 121 N C 1.150 176.856 175.510 0.327 0.000 1.072 121 N CA 2.101 55.267 53.050 0.194 0.000 0.710 121 N CB -1.370 37.184 38.487 0.112 0.000 0.993 121 N HN 1.014 nan 8.380 nan 0.000 0.547 122 G N -1.825 107.220 108.800 0.409 0.000 2.213 122 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.236 122 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.236 122 G C 1.125 176.155 174.900 0.216 0.000 0.991 122 G CA 0.974 46.300 45.100 0.376 0.000 0.629 122 G HN 1.049 nan 8.290 nan 0.000 0.517 123 A N 1.082 123.976 122.820 0.124 0.000 1.978 123 A HA 0.146 4.466 4.320 -0.000 0.000 0.220 123 A C 2.661 180.334 177.584 0.148 0.000 1.170 123 A CA 2.859 54.956 52.037 0.099 0.000 0.636 123 A CB -0.778 18.229 19.000 0.012 0.000 0.810 123 A HN 1.767 nan 8.150 nan 0.000 0.448 124 S N -1.628 114.146 115.700 0.124 0.000 2.474 124 S HA -0.137 4.333 4.470 -0.000 0.000 0.235 124 S C 1.594 176.119 174.600 -0.124 0.000 0.997 124 S CA 1.050 59.275 58.200 0.043 0.000 0.949 124 S CB -0.805 62.390 63.200 -0.009 0.000 0.766 124 S HN 0.563 nan 8.310 nan 0.000 0.517 125 Y N 2.210 122.525 120.300 0.025 0.000 2.421 125 Y HA 0.044 4.594 4.550 -0.000 0.000 0.292 125 Y C 1.666 177.548 175.900 -0.031 0.000 1.136 125 Y CA 0.752 58.833 58.100 -0.031 0.000 1.255 125 Y CB -0.324 38.073 38.460 -0.105 0.000 0.991 125 Y HN 0.312 nan 8.280 nan 0.000 0.552 126 D N -0.625 119.836 120.400 0.103 0.000 2.349 126 D HA -0.060 4.580 4.640 -0.000 0.000 0.224 126 D C 0.511 176.825 176.300 0.022 0.000 1.029 126 D CA 0.676 54.710 54.000 0.056 0.000 0.879 126 D CB 0.024 40.857 40.800 0.055 0.000 0.906 126 D HN 0.417 nan 8.370 nan 0.000 0.528 127 D N -0.015 120.386 120.400 0.001 0.000 2.431 127 D HA 0.106 4.745 4.640 -0.000 0.000 0.213 127 D C 0.819 177.074 176.300 -0.075 0.000 1.130 127 D CA -0.155 53.817 54.000 -0.046 0.000 0.834 127 D CB 1.102 41.856 40.800 -0.076 0.000 0.985 127 D HN 0.173 nan 8.370 nan 0.000 0.504 128 L N 2.674 123.870 121.223 -0.044 0.000 2.483 128 L HA 0.145 4.485 4.340 -0.000 0.000 0.276 128 L C -1.663 175.166 176.870 -0.069 0.000 1.213 128 L CA -1.163 53.648 54.840 -0.049 0.000 0.843 128 L CB -0.130 41.936 42.059 0.011 0.000 1.107 128 L HN -0.181 nan 8.230 nan 0.000 0.487 129 P HA 0.073 nan 4.420 nan 0.000 0.272 129 P C -0.207 177.057 177.300 -0.059 0.000 1.223 129 P CA -0.477 62.569 63.100 -0.089 0.000 0.784 129 P CB 1.069 32.702 31.700 -0.112 0.000 0.923 130 K N 0.321 120.680 120.400 -0.068 0.000 2.103 130 K HA -0.059 4.261 4.320 -0.000 0.000 0.204 130 K C 0.683 177.134 176.600 -0.248 0.000 1.052 130 K CA 1.267 57.456 56.287 -0.163 0.000 0.945 130 K CB -0.155 32.216 32.500 -0.215 0.000 0.722 130 K HN 0.519 nan 8.250 nan 0.000 0.443 131 H N -0.404 118.669 119.070 0.005 0.000 2.623 131 H HA 0.395 4.951 4.556 -0.000 0.000 0.299 131 H C -0.997 174.334 175.328 0.005 0.000 1.052 131 H CA -0.407 55.649 56.048 0.013 0.000 1.231 131 H CB 1.361 31.142 29.762 0.030 0.000 1.389 131 H HN 0.074 nan 8.280 nan 0.000 0.469 132 A N 3.945 126.824 122.820 0.097 0.000 3.094 132 A HA 0.098 4.418 4.320 -0.000 0.000 0.288 132 A C 0.818 178.444 177.584 0.070 0.000 1.519 132 A CA -0.602 51.474 52.037 0.064 0.000 1.227 132 A CB -0.300 18.727 19.000 0.045 0.000 1.175 132 A HN 0.609 nan 8.150 nan 0.000 0.568 133 N N 0.313 119.058 118.700 0.075 0.000 2.300 133 N HA -0.040 4.700 4.740 -0.000 0.000 0.179 133 N C 0.471 176.005 175.510 0.040 0.000 1.016 133 N CA 0.739 53.821 53.050 0.055 0.000 0.876 133 N CB -0.197 38.316 38.487 0.045 0.000 0.979 133 N HN 0.490 nan 8.380 nan 0.000 0.432 134 T N 2.299 116.877 114.554 0.040 0.000 2.908 134 T HA 0.051 4.400 4.350 -0.000 0.000 0.301 134 T C 0.427 175.156 174.700 0.047 0.000 1.019 134 T CA 0.426 62.549 62.100 0.038 0.000 1.152 134 T CB 0.584 69.473 68.868 0.036 0.000 0.966 134 T HN 0.034 nan 8.240 nan 0.000 0.540 135 K N 3.165 123.594 120.400 0.048 0.000 2.213 135 K HA 0.458 4.778 4.320 -0.000 0.000 0.270 135 K C -0.349 176.303 176.600 0.087 0.000 1.002 135 K CA -0.498 55.824 56.287 0.059 0.000 0.868 135 K CB 1.431 33.956 32.500 0.042 0.000 1.093 135 K HN 0.517 nan 8.250 nan 0.000 0.454 136 I N 2.704 123.347 120.570 0.121 0.000 2.315 136 I HA 0.217 4.387 4.170 -0.000 0.000 0.291 136 I C 0.100 176.337 176.117 0.199 0.000 1.006 136 I CA -0.606 60.781 61.300 0.144 0.000 1.265 136 I CB 1.511 39.598 38.000 0.146 0.000 1.387 136 I HN 0.614 nan 8.210 nan 0.000 0.475 137 A N 8.191 131.134 122.820 0.204 0.000 2.301 137 A HA 0.738 5.058 4.320 -0.000 0.000 0.298 137 A C -0.383 177.366 177.584 0.275 0.000 1.185 137 A CA -0.358 51.865 52.037 0.310 0.000 0.830 137 A CB 0.323 19.505 19.000 0.303 0.000 1.112 137 A HN 0.704 nan 8.150 nan 0.000 0.508 138 I N 3.203 123.973 120.570 0.333 0.000 2.406 138 I HA 0.325 4.495 4.170 -0.000 0.000 0.290 138 I C -0.680 175.628 176.117 0.318 0.000 0.999 138 I CA -0.222 61.235 61.300 0.261 0.000 1.124 138 I CB 1.665 39.793 38.000 0.212 0.000 1.289 138 I HN 0.496 nan 8.210 nan 0.000 0.441 139 I N 6.054 126.778 120.570 0.258 0.000 2.328 139 I HA 0.388 4.558 4.170 -0.000 0.000 0.287 139 I C -0.246 176.035 176.117 0.274 0.000 1.012 139 I CA 0.146 61.609 61.300 0.273 0.000 1.195 139 I CB 0.831 38.946 38.000 0.191 0.000 1.350 139 I HN 0.658 nan 8.210 nan 0.000 0.464 140 D N 2.305 122.897 120.400 0.320 0.000 3.650 140 D HA 0.058 4.698 4.640 -0.000 0.000 0.341 140 D C 0.820 177.367 176.300 0.412 0.000 1.479 140 D CA 0.043 54.255 54.000 0.352 0.000 0.963 140 D CB 1.293 42.250 40.800 0.262 0.000 1.449 140 D HN 0.431 nan 8.370 nan 0.000 0.601 141 T N -1.292 113.411 114.554 0.248 0.000 3.085 141 T HA 0.452 4.802 4.350 -0.000 0.000 0.263 141 T C 1.050 175.867 174.700 0.195 0.000 1.127 141 T CA 1.332 63.550 62.100 0.196 0.000 1.103 141 T CB 0.136 68.953 68.868 -0.086 0.000 0.921 141 T HN 0.833 nan 8.240 nan 0.000 0.510 142 G N -0.326 108.585 108.800 0.185 0.000 2.343 142 G HA2 0.290 4.249 3.960 -0.000 0.000 0.562 142 G HA3 0.290 4.249 3.960 -0.000 0.000 0.562 142 G C -1.480 173.502 174.900 0.137 0.000 1.269 142 G CA -0.424 44.772 45.100 0.161 0.000 1.011 142 G HN 0.976 nan 8.290 nan 0.000 0.498 143 V N 0.262 120.250 119.914 0.123 0.000 3.048 143 V HA 0.749 4.869 4.120 -0.000 0.000 0.303 143 V C -0.131 175.972 176.094 0.015 0.000 1.214 143 V CA -0.214 62.148 62.300 0.103 0.000 0.984 143 V CB 1.995 33.976 31.823 0.263 0.000 1.054 143 V HN 1.310 nan 8.190 nan 0.000 0.430 144 M N 6.149 125.752 119.600 0.004 0.000 2.557 144 M HA 0.280 4.759 4.480 -0.000 0.000 0.328 144 M C 1.257 177.511 176.300 -0.077 0.000 1.423 144 M CA -0.191 55.090 55.300 -0.032 0.000 1.418 144 M CB 0.192 32.803 32.600 0.018 0.000 1.381 144 M HN 0.808 nan 8.290 nan 0.000 0.467 145 K N 2.182 122.416 120.400 -0.277 0.000 2.280 145 K HA -0.100 4.220 4.320 -0.000 0.000 0.202 145 K C 0.283 176.716 176.600 -0.278 0.000 1.047 145 K CA 1.193 57.138 56.287 -0.571 0.000 0.942 145 K CB -0.106 31.587 32.500 -1.345 0.000 0.739 145 K HN 0.565 nan 8.250 nan 0.000 0.457 146 N N 0.883 119.490 118.700 -0.154 0.000 2.322 146 N HA -0.047 4.693 4.740 -0.000 0.000 0.194 146 N C -0.421 175.077 175.510 -0.021 0.000 1.126 146 N CA 0.057 53.060 53.050 -0.078 0.000 0.845 146 N CB -0.139 38.296 38.487 -0.087 0.000 0.976 146 N HN 0.302 nan 8.380 nan 0.000 0.475 147 H N 2.046 121.072 119.070 -0.074 0.000 2.964 147 H HA -0.018 4.538 4.556 -0.000 0.000 0.328 147 H C 0.401 175.712 175.328 -0.028 0.000 1.030 147 H CA 0.478 56.486 56.048 -0.067 0.000 1.445 147 H CB 0.977 30.694 29.762 -0.074 0.000 1.449 147 H HN 0.032 nan 8.280 nan 0.000 0.581 148 D N 3.408 123.828 120.400 0.034 0.000 2.158 148 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 148 D C 1.040 177.472 176.300 0.220 0.000 0.995 148 D CA 1.254 55.316 54.000 0.104 0.000 0.846 148 D CB 0.098 40.916 40.800 0.030 0.000 0.941 148 D HN 0.625 nan 8.370 nan 0.000 0.456 149 D N -0.645 120.002 120.400 0.412 0.000 2.347 149 D HA 0.032 4.672 4.640 -0.000 0.000 0.215 149 D C 1.829 178.204 176.300 0.126 0.000 0.976 149 D CA 0.245 54.372 54.000 0.212 0.000 0.884 149 D CB 0.291 41.196 40.800 0.175 0.000 0.915 149 D HN 0.282 nan 8.370 nan 0.000 0.526 150 L N -0.004 121.316 121.223 0.162 0.000 2.717 150 L HA 0.120 4.460 4.340 -0.000 0.000 0.239 150 L C 2.181 179.218 176.870 0.280 0.000 1.086 150 L CA -0.062 54.907 54.840 0.215 0.000 0.897 150 L CB 0.218 42.390 42.059 0.189 0.000 1.214 150 L HN -0.073 nan 8.230 nan 0.000 0.508 151 K N 0.088 120.598 120.400 0.184 0.000 2.103 151 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 151 K C 1.346 178.038 176.600 0.154 0.000 1.048 151 K CA 1.860 58.230 56.287 0.139 0.000 0.930 151 K CB -0.314 32.228 32.500 0.070 0.000 0.716 151 K HN 0.160 nan 8.250 nan 0.000 0.444 152 N N 0.956 119.735 118.700 0.132 0.000 2.270 152 N HA -0.068 4.672 4.740 -0.000 0.000 0.181 152 N C 1.065 176.637 175.510 0.103 0.000 1.016 152 N CA 0.975 54.085 53.050 0.100 0.000 0.870 152 N CB -0.208 38.323 38.487 0.074 0.000 0.979 152 N HN 0.326 nan 8.380 nan 0.000 0.431 153 N N -0.186 118.614 118.700 0.166 0.000 2.422 153 N HA -0.019 4.721 4.740 -0.000 0.000 0.181 153 N C -0.168 175.316 175.510 -0.043 0.000 1.080 153 N CA -0.142 53.004 53.050 0.160 0.000 0.893 153 N CB -0.071 38.606 38.487 0.318 0.000 0.973 153 N HN 0.198 nan 8.380 nan 0.000 0.456 154 F N 1.859 121.660 119.950 -0.249 0.000 2.543 154 F HA 0.064 4.591 4.527 -0.000 0.000 0.375 154 F C 0.812 176.355 175.800 -0.429 0.000 1.075 154 F CA -0.287 57.309 58.000 -0.673 0.000 1.225 154 F CB 0.592 39.396 39.000 -0.327 0.000 1.099 154 F HN -0.231 nan 8.300 nan 0.000 0.561 155 S N 3.835 118.780 115.700 -1.258 0.000 2.480 155 S HA 0.188 4.658 4.470 -0.000 0.000 0.286 155 S C 1.095 175.004 174.600 -1.152 0.000 1.180 155 S CA -0.145 57.527 58.200 -0.880 0.000 1.075 155 S CB 1.049 63.905 63.200 -0.574 0.000 0.996 155 S HN 0.856 nan 8.310 nan 0.000 0.487 156 T N 1.143 115.347 114.554 -0.584 0.000 3.113 156 T HA 0.014 4.364 4.350 -0.000 0.000 0.263 156 T C 0.488 175.043 174.700 -0.242 0.000 1.143 156 T CA 0.615 62.519 62.100 -0.326 0.000 1.090 156 T CB -0.325 68.479 68.868 -0.107 0.000 0.922 156 T HN 0.564 nan 8.240 nan 0.000 0.521 157 D N 1.736 121.961 120.400 -0.291 0.000 2.352 157 D HA 0.136 4.776 4.640 -0.000 0.000 0.232 157 D C 0.364 176.501 176.300 -0.272 0.000 1.055 157 D CA 0.115 54.004 54.000 -0.184 0.000 0.891 157 D CB -0.131 40.587 40.800 -0.135 0.000 0.897 157 D HN 0.362 nan 8.370 nan 0.000 0.529 158 S N 0.821 116.283 115.700 -0.397 0.000 2.560 158 S HA 0.138 4.608 4.470 -0.000 0.000 0.284 158 S C 0.549 174.997 174.600 -0.253 0.000 1.327 158 S CA 0.161 58.098 58.200 -0.438 0.000 1.055 158 S CB 1.119 64.145 63.200 -0.291 0.000 0.868 158 S HN 0.066 nan 8.310 nan 0.000 0.506 159 K N 1.594 121.790 120.400 -0.341 0.000 2.435 159 K HA 0.352 4.672 4.320 -0.000 0.000 0.251 159 K C -0.910 175.698 176.600 0.013 0.000 0.954 159 K CA -0.932 55.301 56.287 -0.090 0.000 0.820 159 K CB 1.324 33.844 32.500 0.033 0.000 1.292 159 K HN 0.443 nan 8.250 nan 0.000 0.436 160 N N 2.373 121.080 118.700 0.012 0.000 2.422 160 N HA 0.149 4.889 4.740 -0.000 0.000 0.266 160 N C -0.052 175.465 175.510 0.012 0.000 1.007 160 N CA -0.362 52.703 53.050 0.024 0.000 0.941 160 N CB 0.663 39.147 38.487 -0.005 0.000 1.115 160 N HN 0.474 nan 8.380 nan 0.000 0.492 161 L N 2.930 124.168 121.223 0.026 0.000 2.640 161 L HA 0.282 4.622 4.340 -0.000 0.000 0.230 161 L C -0.082 176.637 176.870 -0.251 0.000 1.123 161 L CA 0.147 54.981 54.840 -0.009 0.000 0.900 161 L CB -0.248 41.876 42.059 0.109 0.000 1.146 161 L HN 0.370 nan 8.230 nan 0.000 0.484 162 V N 3.841 123.557 119.914 -0.330 0.000 2.470 162 V HA 0.150 4.270 4.120 -0.000 0.000 0.276 162 V C -1.624 174.194 176.094 -0.459 0.000 1.040 162 V CA -0.973 60.924 62.300 -0.671 0.000 1.008 162 V CB 0.616 32.220 31.823 -0.364 0.000 0.990 162 V HN 0.136 nan 8.190 nan 0.000 0.477 163 P HA 0.149 nan 4.420 nan 0.000 0.274 163 P C -0.301 176.943 177.300 -0.095 0.000 1.246 163 P CA -0.728 62.266 63.100 -0.176 0.000 0.795 163 P CB 0.864 32.552 31.700 -0.021 0.000 1.006 164 L N 2.365 123.578 121.223 -0.017 0.000 2.615 164 L HA -0.048 4.292 4.340 -0.000 0.000 0.284 164 L C 0.767 177.661 176.870 0.040 0.000 1.237 164 L CA 1.197 56.044 54.840 0.012 0.000 0.905 164 L CB -1.317 40.757 42.059 0.025 0.000 1.149 164 L HN 0.462 nan 8.230 nan 0.000 0.499 165 N N 2.333 121.060 118.700 0.045 0.000 2.909 165 N HA -0.185 4.555 4.740 -0.000 0.000 0.242 165 N C 0.757 176.326 175.510 0.100 0.000 0.975 165 N CA 1.338 54.431 53.050 0.072 0.000 0.921 165 N CB -1.941 36.595 38.487 0.082 0.000 1.112 165 N HN 1.363 nan 8.380 nan 0.000 0.581 166 G N 0.692 109.544 108.800 0.087 0.000 2.581 166 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.291 166 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.291 166 G C 0.004 175.129 174.900 0.375 0.000 1.277 166 G CA 0.342 45.551 45.100 0.181 0.000 0.959 166 G HN 0.482 nan 8.290 nan 0.000 0.554 167 F N 3.496 123.634 119.950 0.314 0.000 2.571 167 F HA 0.361 4.888 4.527 -0.000 0.000 0.390 167 F C 1.793 177.564 175.800 -0.049 0.000 1.043 167 F CA 0.667 58.745 58.000 0.130 0.000 1.164 167 F CB 0.134 39.136 39.000 0.002 0.000 1.049 167 F HN 0.544 nan 8.300 nan 0.000 0.552 168 R N 3.864 123.871 120.500 -0.820 0.000 3.502 168 R HA -0.216 4.124 4.340 -0.000 0.000 0.266 168 R C 1.067 177.221 176.300 -0.243 0.000 1.077 168 R CA 0.800 56.319 56.100 -0.967 0.000 0.718 168 R CB -2.576 27.088 30.300 -1.059 0.000 1.120 168 R HN 1.385 nan 8.270 nan 0.000 0.457 169 G N -0.858 107.935 108.800 -0.013 0.000 2.203 169 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.263 169 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.263 169 G C 0.666 175.616 174.900 0.082 0.000 1.012 169 G CA 1.443 46.608 45.100 0.108 0.000 0.749 169 G HN 0.730 nan 8.290 nan 0.000 0.512 170 T N -2.545 112.052 114.554 0.070 0.000 3.105 170 T HA 0.416 4.766 4.350 -0.000 0.000 0.253 170 T C 0.506 175.267 174.700 0.103 0.000 1.047 170 T CA 0.597 62.748 62.100 0.085 0.000 0.944 170 T CB 0.145 69.068 68.868 0.091 0.000 1.016 170 T HN 0.661 nan 8.240 nan 0.000 0.544 171 E N 1.877 122.144 120.200 0.112 0.000 2.593 171 E HA 0.273 4.623 4.350 -0.000 0.000 0.232 171 E C -2.380 174.268 176.600 0.079 0.000 1.026 171 E CA -2.396 54.065 56.400 0.102 0.000 0.772 171 E CB 1.636 31.413 29.700 0.127 0.000 1.310 171 E HN 0.122 nan 8.360 nan 0.000 0.413 172 P HA -0.236 nan 4.420 nan 0.000 0.225 172 P C 1.150 178.476 177.300 0.045 0.000 1.148 172 P CA 1.106 64.237 63.100 0.052 0.000 0.779 172 P CB 0.293 32.020 31.700 0.045 0.000 0.780 173 E N 0.154 120.382 120.200 0.047 0.000 2.347 173 E HA -0.100 4.250 4.350 -0.000 0.000 0.196 173 E C 0.198 176.822 176.600 0.039 0.000 1.008 173 E CA 0.770 57.195 56.400 0.041 0.000 0.852 173 E CB -0.553 29.172 29.700 0.042 0.000 0.783 173 E HN 0.203 nan 8.360 nan 0.000 0.505 174 E N 1.880 122.107 120.200 0.044 0.000 2.129 174 E HA 0.059 4.409 4.350 -0.000 0.000 0.283 174 E C 0.507 177.119 176.600 0.019 0.000 1.080 174 E CA 0.264 56.683 56.400 0.031 0.000 0.867 174 E CB 1.315 31.035 29.700 0.033 0.000 1.056 174 E HN 0.291 nan 8.360 nan 0.000 0.404 175 T N -0.555 114.007 114.554 0.013 0.000 3.107 175 T HA 0.192 4.542 4.350 -0.000 0.000 0.249 175 T C 1.333 176.031 174.700 -0.003 0.000 1.096 175 T CA 0.257 62.364 62.100 0.010 0.000 1.012 175 T CB 0.183 69.060 68.868 0.015 0.000 0.977 175 T HN 0.571 nan 8.240 nan 0.000 0.527 176 G N 1.774 110.562 108.800 -0.020 0.000 2.168 176 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.263 176 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.263 176 G C -0.125 174.751 174.900 -0.039 0.000 0.977 176 G CA 0.123 45.200 45.100 -0.039 0.000 0.659 176 G HN 0.757 nan 8.290 nan 0.000 0.533 177 D N 0.777 121.165 120.400 -0.021 0.000 2.451 177 D HA 0.262 4.901 4.640 -0.000 0.000 0.254 177 D C 2.025 178.291 176.300 -0.057 0.000 1.204 177 D CA 0.523 54.513 54.000 -0.018 0.000 0.896 177 D CB 1.061 41.876 40.800 0.024 0.000 1.136 177 D HN 0.724 nan 8.370 nan 0.000 0.499 178 V N 2.506 122.332 119.914 -0.146 0.000 2.720 178 V HA -0.192 3.928 4.120 -0.000 0.000 0.256 178 V C 1.371 177.307 176.094 -0.264 0.000 1.082 178 V CA 1.479 63.639 62.300 -0.235 0.000 1.101 178 V CB -1.077 30.545 31.823 -0.335 0.000 0.693 178 V HN 0.583 nan 8.190 nan 0.000 0.479 179 H N -0.250 118.828 119.070 0.013 0.000 2.553 179 H HA 0.247 4.803 4.556 -0.000 0.000 0.265 179 H C 0.587 175.937 175.328 0.036 0.000 0.964 179 H CA 0.488 56.549 56.048 0.021 0.000 1.156 179 H CB 0.142 29.916 29.762 0.020 0.000 1.411 179 H HN 0.433 nan 8.280 nan 0.000 0.558 180 D N 1.544 122.010 120.400 0.110 0.000 2.402 180 D HA 0.000 4.640 4.640 -0.000 0.000 0.235 180 D C 0.706 177.052 176.300 0.077 0.000 1.226 180 D CA -0.246 53.805 54.000 0.084 0.000 0.918 180 D CB 0.673 41.507 40.800 0.057 0.000 1.043 180 D HN 0.200 nan 8.370 nan 0.000 0.506 181 V N 1.582 121.554 119.914 0.097 0.000 3.121 181 V HA 0.309 4.429 4.120 -0.000 0.000 0.344 181 V C 0.553 176.700 176.094 0.087 0.000 1.390 181 V CA -1.056 61.310 62.300 0.109 0.000 1.177 181 V CB -0.886 31.030 31.823 0.155 0.000 1.163 181 V HN 0.266 nan 8.190 nan 0.000 0.484 182 N N 2.430 121.161 118.700 0.052 0.000 2.458 182 N HA 0.045 4.785 4.740 -0.000 0.000 0.258 182 N C -0.389 175.150 175.510 0.048 0.000 1.219 182 N CA 0.386 53.451 53.050 0.025 0.000 0.902 182 N CB 0.796 39.288 38.487 0.009 0.000 1.076 182 N HN 0.500 nan 8.380 nan 0.000 0.455 183 D N 1.917 122.340 120.400 0.037 0.000 2.317 183 D HA 0.197 4.836 4.640 -0.000 0.000 0.252 183 D C 0.588 176.907 176.300 0.032 0.000 1.174 183 D CA 0.095 54.122 54.000 0.045 0.000 0.866 183 D CB 0.592 41.412 40.800 0.032 0.000 1.127 183 D HN 0.499 nan 8.370 nan 0.000 0.467 184 R N 2.217 122.743 120.500 0.043 0.000 2.175 184 R HA 0.147 4.487 4.340 -0.000 0.000 0.202 184 R C 1.584 177.895 176.300 0.018 0.000 1.018 184 R CA 0.570 56.691 56.100 0.034 0.000 1.029 184 R CB 0.541 30.873 30.300 0.053 0.000 0.959 184 R HN 0.289 nan 8.270 nan 0.000 0.480 185 K N -1.527 118.876 120.400 0.004 0.000 2.202 185 K HA 0.238 4.558 4.320 -0.000 0.000 0.201 185 K C 1.026 177.616 176.600 -0.017 0.000 1.051 185 K CA 0.880 57.152 56.287 -0.026 0.000 0.977 185 K CB 0.759 33.203 32.500 -0.093 0.000 0.792 185 K HN 0.286 nan 8.250 nan 0.000 0.469 186 G N 0.120 108.916 108.800 -0.006 0.000 2.391 186 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.204 186 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.204 186 G C 0.898 175.794 174.900 -0.007 0.000 1.012 186 G CA 0.294 45.392 45.100 -0.004 0.000 0.651 186 G HN 0.372 nan 8.290 nan 0.000 0.494 187 H N 1.558 120.568 119.070 -0.100 0.000 2.353 187 H HA -0.106 4.450 4.556 -0.000 0.000 0.298 187 H C 2.713 177.995 175.328 -0.077 0.000 1.103 187 H CA 2.757 58.741 56.048 -0.105 0.000 1.293 187 H CB -0.603 29.054 29.762 -0.175 0.000 1.372 187 H HN 0.475 nan 8.280 nan 0.000 0.501 188 G N -0.720 108.087 108.800 0.012 0.000 2.432 188 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.219 188 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.219 188 G C 1.775 176.633 174.900 -0.071 0.000 1.135 188 G CA 1.183 46.288 45.100 0.008 0.000 0.767 188 G HN 0.413 nan 8.290 nan 0.000 0.550 189 T N 1.295 115.805 114.554 -0.074 0.000 2.821 189 T HA -0.050 4.300 4.350 -0.000 0.000 0.267 189 T C 2.539 177.130 174.700 -0.183 0.000 1.046 189 T CA 1.250 63.288 62.100 -0.103 0.000 1.139 189 T CB -0.184 68.647 68.868 -0.060 0.000 0.871 189 T HN 0.240 nan 8.240 nan 0.000 0.454 190 M N 0.531 120.010 119.600 -0.202 0.000 2.175 190 M HA -0.058 4.422 4.480 -0.000 0.000 0.264 190 M C 2.420 178.569 176.300 -0.252 0.000 1.063 190 M CA 1.182 56.346 55.300 -0.226 0.000 1.119 190 M CB -0.590 31.866 32.600 -0.241 0.000 1.377 190 M HN 0.084 nan 8.290 nan 0.000 0.415 191 V N -0.339 119.397 119.914 -0.296 0.000 2.358 191 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 191 V C 2.350 178.310 176.094 -0.223 0.000 1.047 191 V CA 1.969 64.128 62.300 -0.234 0.000 1.035 191 V CB -0.688 31.023 31.823 -0.186 0.000 0.658 191 V HN 0.416 nan 8.190 nan 0.000 0.452 192 S N 0.765 116.297 115.700 -0.279 0.000 2.400 192 S HA -0.144 4.326 4.470 -0.000 0.000 0.232 192 S C 2.068 176.401 174.600 -0.444 0.000 1.025 192 S CA 1.341 59.246 58.200 -0.492 0.000 0.993 192 S CB -0.671 62.163 63.200 -0.609 0.000 0.808 192 S HN 0.704 nan 8.310 nan 0.000 0.478 193 G N 1.266 109.879 108.800 -0.311 0.000 2.422 193 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.218 193 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.218 193 G C 1.398 176.199 174.900 -0.166 0.000 1.146 193 G CA 0.483 45.440 45.100 -0.238 0.000 0.769 193 G HN 0.355 nan 8.290 nan 0.000 0.547 194 Q N 0.316 120.021 119.800 -0.158 0.000 2.167 194 Q HA -0.080 4.260 4.340 -0.000 0.000 0.202 194 Q C 2.872 178.829 176.000 -0.072 0.000 0.970 194 Q CA 1.821 57.561 55.803 -0.105 0.000 0.855 194 Q CB -0.641 28.036 28.738 -0.101 0.000 0.911 194 Q HN 0.694 nan 8.270 nan 0.000 0.438 195 T N -3.358 111.132 114.554 -0.107 0.000 3.009 195 T HA 0.116 4.465 4.350 -0.000 0.000 0.258 195 T C 1.677 176.351 174.700 -0.045 0.000 1.063 195 T CA 0.948 63.010 62.100 -0.063 0.000 1.139 195 T CB 0.116 68.939 68.868 -0.074 0.000 0.890 195 T HN 0.044 nan 8.240 nan 0.000 0.471 196 S N 0.399 116.029 115.700 -0.117 0.000 2.787 196 S HA 0.622 5.091 4.470 -0.000 0.000 0.255 196 S C 0.790 175.382 174.600 -0.013 0.000 1.051 196 S CA -0.220 57.954 58.200 -0.044 0.000 1.124 196 S CB 0.502 63.643 63.200 -0.098 0.000 1.104 196 S HN 0.806 nan 8.310 nan 0.000 0.623 197 A N 2.743 125.528 122.820 -0.058 0.000 2.567 197 A HA 0.381 4.701 4.320 -0.000 0.000 0.240 197 A C 0.382 177.970 177.584 0.007 0.000 1.053 197 A CA 0.386 52.406 52.037 -0.028 0.000 0.755 197 A CB -0.172 18.801 19.000 -0.044 0.000 0.978 197 A HN 0.267 nan 8.150 nan 0.000 0.507 198 N N 1.593 120.309 118.700 0.027 0.000 2.716 198 N HA 0.429 5.169 4.740 -0.000 0.000 0.245 198 N C 0.012 175.535 175.510 0.021 0.000 1.495 198 N CA 0.525 53.578 53.050 0.006 0.000 0.759 198 N CB 0.542 39.040 38.487 0.017 0.000 1.261 198 N HN 0.811 nan 8.380 nan 0.000 0.515 199 G N 0.815 109.630 108.800 0.026 0.000 3.508 199 G HA2 0.142 4.102 3.960 -0.000 0.000 0.172 199 G HA3 0.142 4.102 3.960 -0.000 0.000 0.172 199 G C 0.341 175.259 174.900 0.029 0.000 1.231 199 G CA -0.227 44.901 45.100 0.048 0.000 1.218 199 G HN 0.164 nan 8.290 nan 0.000 0.709 200 K N -0.716 119.725 120.400 0.070 0.000 2.057 200 K HA 0.135 4.455 4.320 -0.000 0.000 0.206 200 K C 0.697 177.265 176.600 -0.052 0.000 1.050 200 K CA 0.547 56.838 56.287 0.006 0.000 0.935 200 K CB -0.081 32.430 32.500 0.020 0.000 0.715 200 K HN 0.149 nan 8.250 nan 0.000 0.439 201 L N 1.164 122.373 121.223 -0.023 0.000 2.343 201 L HA 0.289 4.628 4.340 -0.000 0.000 0.275 201 L C -0.900 175.974 176.870 0.007 0.000 1.056 201 L CA -0.430 54.386 54.840 -0.040 0.000 0.804 201 L CB 1.033 43.083 42.059 -0.014 0.000 1.203 201 L HN -0.060 nan 8.230 nan 0.000 0.440 202 I N 3.423 124.016 120.570 0.039 0.000 2.436 202 I HA 0.461 4.631 4.170 -0.000 0.000 0.289 202 I C 0.618 176.776 176.117 0.069 0.000 1.010 202 I CA -0.404 60.897 61.300 0.002 0.000 1.098 202 I CB 0.877 38.788 38.000 -0.148 0.000 1.266 202 I HN 0.681 nan 8.210 nan 0.000 0.434 203 G N 4.089 112.920 108.800 0.051 0.000 2.543 203 G HA2 0.447 4.407 3.960 -0.000 0.000 0.290 203 G HA3 0.447 4.407 3.960 -0.000 0.000 0.290 203 G C 0.907 175.927 174.900 0.199 0.000 1.310 203 G CA -0.415 44.731 45.100 0.076 0.000 1.025 203 G HN 0.355 nan 8.290 nan 0.000 0.502 204 V N 0.413 120.414 119.914 0.146 0.000 2.358 204 V HA 0.081 4.201 4.120 -0.000 0.000 0.246 204 V C 1.951 178.143 176.094 0.164 0.000 1.047 204 V CA 2.068 64.461 62.300 0.156 0.000 1.035 204 V CB -0.470 31.394 31.823 0.067 0.000 0.658 204 V HN 0.788 nan 8.190 nan 0.000 0.452 205 A N 0.482 123.375 122.820 0.123 0.000 3.064 205 A HA 0.519 4.838 4.320 -0.000 0.000 0.339 205 A C -1.352 176.298 177.584 0.111 0.000 1.078 205 A CA -1.025 51.077 52.037 0.108 0.000 0.869 205 A CB 0.241 19.285 19.000 0.073 0.000 1.067 205 A HN 0.328 nan 8.150 nan 0.000 0.480 206 P HA -0.113 nan 4.420 nan 0.000 0.228 206 P C 0.329 177.671 177.300 0.071 0.000 1.151 206 P CA 1.094 64.242 63.100 0.080 0.000 0.770 206 P CB 0.290 32.010 31.700 0.033 0.000 0.786 207 N N -0.695 118.049 118.700 0.073 0.000 2.205 207 N HA 0.055 4.795 4.740 -0.000 0.000 0.201 207 N C 0.027 175.577 175.510 0.066 0.000 1.128 207 N CA 0.033 53.118 53.050 0.058 0.000 0.867 207 N CB -0.159 38.350 38.487 0.037 0.000 0.996 207 N HN 0.182 nan 8.380 nan 0.000 0.503 208 N N 1.049 119.800 118.700 0.084 0.000 2.518 208 N HA 0.119 4.859 4.740 -0.000 0.000 0.283 208 N C -0.080 175.502 175.510 0.121 0.000 1.119 208 N CA -0.182 52.921 53.050 0.089 0.000 0.983 208 N CB 1.049 39.588 38.487 0.087 0.000 1.139 208 N HN -0.209 nan 8.380 nan 0.000 0.465 209 K N 1.679 122.128 120.400 0.081 0.000 2.237 209 K HA 0.243 4.563 4.320 -0.000 0.000 0.270 209 K C -0.449 176.215 176.600 0.108 0.000 1.015 209 K CA -0.142 56.171 56.287 0.044 0.000 0.949 209 K CB 0.232 32.701 32.500 -0.051 0.000 0.976 209 K HN 0.585 nan 8.250 nan 0.000 0.472 210 F N -1.754 118.187 119.950 -0.016 0.000 2.546 210 F HA 0.559 5.086 4.527 -0.000 0.000 0.320 210 F C -0.414 175.335 175.800 -0.086 0.000 1.076 210 F CA -0.850 57.146 58.000 -0.007 0.000 0.928 210 F CB 1.592 40.613 39.000 0.035 0.000 1.189 210 F HN 0.175 nan 8.300 nan 0.000 0.465 211 T N 4.556 119.104 114.554 -0.010 0.000 2.809 211 T HA 0.447 4.797 4.350 -0.000 0.000 0.284 211 T C -0.670 173.996 174.700 -0.055 0.000 0.992 211 T CA -0.397 61.567 62.100 -0.226 0.000 0.957 211 T CB 1.241 70.014 68.868 -0.158 0.000 0.942 211 T HN 0.774 nan 8.240 nan 0.000 0.439 212 M N 3.803 123.335 119.600 -0.113 0.000 2.188 212 M HA 0.483 4.962 4.480 -0.000 0.000 0.357 212 M C -1.887 174.291 176.300 -0.204 0.000 1.204 212 M CA -0.743 54.605 55.300 0.080 0.000 1.095 212 M CB 0.172 32.943 32.600 0.285 0.000 1.604 212 M HN 0.550 nan 8.290 nan 0.000 0.464 213 Y N 4.176 124.571 120.300 0.158 0.000 2.388 213 Y HA 0.466 5.016 4.550 -0.000 0.000 0.328 213 Y C -0.099 175.894 175.900 0.154 0.000 0.963 213 Y CA -0.583 57.593 58.100 0.126 0.000 1.240 213 Y CB 0.975 39.497 38.460 0.104 0.000 1.118 213 Y HN 0.615 nan 8.280 nan 0.000 0.484 214 R N 2.611 123.248 120.500 0.228 0.000 2.316 214 R HA 0.358 4.698 4.340 -0.000 0.000 0.314 214 R C 0.220 176.650 176.300 0.217 0.000 1.069 214 R CA -0.004 56.230 56.100 0.224 0.000 0.959 214 R CB 0.507 30.906 30.300 0.165 0.000 0.987 214 R HN 0.659 nan 8.270 nan 0.000 0.446 215 V N 1.613 121.699 119.914 0.286 0.000 3.253 215 V HA 0.440 4.559 4.120 -0.000 0.000 0.320 215 V C -0.603 175.579 176.094 0.147 0.000 1.442 215 V CA -0.436 61.999 62.300 0.225 0.000 1.097 215 V CB -0.329 31.603 31.823 0.183 0.000 1.008 215 V HN 0.451 nan 8.190 nan 0.000 0.463 216 F N 0.145 120.229 119.950 0.223 0.000 2.565 216 F HA 0.892 5.419 4.527 -0.000 0.000 0.313 216 F C 1.161 177.049 175.800 0.147 0.000 1.091 216 F CA -0.107 58.016 58.000 0.204 0.000 0.915 216 F CB 2.123 41.185 39.000 0.103 0.000 1.208 216 F HN 0.089 nan 8.300 nan 0.000 0.453 217 G N 0.242 109.248 108.800 0.343 0.000 3.380 217 G HA2 0.176 4.136 3.960 -0.000 0.000 0.188 217 G HA3 0.176 4.136 3.960 -0.000 0.000 0.188 217 G C 0.518 175.536 174.900 0.197 0.000 1.892 217 G CA -0.070 45.159 45.100 0.214 0.000 0.912 217 G HN 0.518 nan 8.290 nan 0.000 0.609 218 S N -0.242 115.551 115.700 0.154 0.000 2.523 218 S HA 0.283 4.753 4.470 -0.000 0.000 0.217 218 S C 1.081 175.737 174.600 0.094 0.000 0.996 218 S CA 0.028 58.292 58.200 0.106 0.000 0.921 218 S CB 0.381 63.627 63.200 0.076 0.000 0.829 218 S HN 0.341 nan 8.310 nan 0.000 0.495 219 K N 1.239 121.708 120.400 0.115 0.000 3.705 219 K HA 0.409 4.729 4.320 -0.000 0.000 0.259 219 K C -0.233 176.352 176.600 -0.026 0.000 0.995 219 K CA -0.615 55.685 56.287 0.022 0.000 1.722 219 K CB 0.349 32.860 32.500 0.019 0.000 3.149 219 K HN -0.085 nan 8.250 nan 0.000 0.897 220 K N 0.564 120.718 120.400 -0.411 0.000 2.177 220 K HA 0.266 4.586 4.320 -0.000 0.000 0.238 220 K C -0.107 176.079 176.600 -0.689 0.000 1.015 220 K CA -0.482 55.431 56.287 -0.625 0.000 0.922 220 K CB 1.497 33.226 32.500 -1.284 0.000 1.127 220 K HN 0.243 nan 8.250 nan 0.000 0.469 221 T N 0.037 114.103 114.554 -0.813 0.000 2.938 221 T HA 0.254 4.603 4.350 -0.000 0.000 0.285 221 T C -1.174 172.994 174.700 -0.887 0.000 1.028 221 T CA -0.735 60.783 62.100 -0.971 0.000 1.005 221 T CB 0.983 69.017 68.868 -1.390 0.000 1.157 221 T HN 0.325 nan 8.240 nan 0.000 0.550 222 E N 1.800 121.290 120.200 -1.183 0.000 2.238 222 E HA 0.333 4.683 4.350 -0.000 0.000 0.267 222 E C 0.837 177.099 176.600 -0.562 0.000 0.887 222 E CA -0.535 55.292 56.400 -0.956 0.000 0.769 222 E CB 2.042 30.789 29.700 -1.588 0.000 1.187 222 E HN 0.555 nan 8.360 nan 0.000 0.416 223 L N 1.577 122.599 121.223 -0.336 0.000 2.191 223 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 223 L C 2.165 178.968 176.870 -0.111 0.000 1.103 223 L CA 0.874 55.602 54.840 -0.186 0.000 0.769 223 L CB -0.201 41.779 42.059 -0.132 0.000 0.908 223 L HN 0.460 nan 8.230 nan 0.000 0.438 224 L N -1.703 119.444 121.223 -0.126 0.000 2.141 224 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 224 L C 2.448 179.451 176.870 0.222 0.000 1.094 224 L CA 1.034 55.902 54.840 0.047 0.000 0.763 224 L CB -0.597 41.526 42.059 0.106 0.000 0.908 224 L HN 0.431 nan 8.230 nan 0.000 0.437 225 W N -0.458 120.756 121.300 -0.144 0.000 2.418 225 W HA -0.036 4.623 4.660 -0.000 0.000 0.292 225 W C 2.434 178.948 176.519 -0.009 0.000 1.213 225 W CA 0.086 57.379 57.345 -0.086 0.000 1.283 225 W CB -1.367 27.961 29.460 -0.221 0.000 1.119 225 W HN -0.104 nan 8.180 nan 0.000 0.542 226 V N 0.553 120.559 119.914 0.153 0.000 2.343 226 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 226 V C 2.359 178.488 176.094 0.058 0.000 1.051 226 V CA 2.320 64.667 62.300 0.077 0.000 1.036 226 V CB -1.264 30.559 31.823 0.000 0.000 0.654 226 V HN 0.071 nan 8.190 nan 0.000 0.451 227 S N -0.703 115.028 115.700 0.051 0.000 2.368 227 S HA -0.254 4.216 4.470 -0.000 0.000 0.225 227 S C 2.029 176.638 174.600 0.015 0.000 1.030 227 S CA 1.863 60.074 58.200 0.018 0.000 0.999 227 S CB -0.288 62.920 63.200 0.014 0.000 0.844 227 S HN 0.592 nan 8.310 nan 0.000 0.459 228 K N 1.215 121.672 120.400 0.095 0.000 2.097 228 K HA 0.019 4.339 4.320 -0.000 0.000 0.205 228 K C 2.193 178.791 176.600 -0.004 0.000 1.050 228 K CA 0.970 57.290 56.287 0.055 0.000 0.938 228 K CB -0.291 32.313 32.500 0.173 0.000 0.718 228 K HN 0.294 nan 8.250 nan 0.000 0.442 229 A N 1.219 124.058 122.820 0.032 0.000 1.902 229 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 229 A C 2.028 179.475 177.584 -0.229 0.000 1.181 229 A CA 1.406 53.403 52.037 -0.065 0.000 0.623 229 A CB -0.531 18.500 19.000 0.053 0.000 0.818 229 A HN 0.325 nan 8.150 nan 0.000 0.443 230 I N -0.595 119.904 120.570 -0.118 0.000 2.252 230 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 230 I C 2.331 178.388 176.117 -0.100 0.000 1.102 230 I CA 1.044 62.280 61.300 -0.107 0.000 1.385 230 I CB -0.298 37.678 38.000 -0.040 0.000 1.064 230 I HN 0.151 nan 8.210 nan 0.000 0.414 231 V N 0.391 120.236 119.914 -0.116 0.000 2.343 231 V HA -0.304 3.816 4.120 -0.000 0.000 0.247 231 V C 2.462 178.502 176.094 -0.090 0.000 1.051 231 V CA 1.991 64.202 62.300 -0.149 0.000 1.036 231 V CB -0.639 30.965 31.823 -0.364 0.000 0.654 231 V HN 0.425 nan 8.190 nan 0.000 0.451 232 Q N 0.625 120.332 119.800 -0.154 0.000 2.084 232 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 232 Q C 2.138 178.014 176.000 -0.207 0.000 0.978 232 Q CA 2.232 57.953 55.803 -0.135 0.000 0.844 232 Q CB -0.657 28.022 28.738 -0.098 0.000 0.898 232 Q HN 0.581 nan 8.270 nan 0.000 0.426 233 A N 0.208 122.726 122.820 -0.504 0.000 1.908 233 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 233 A C 2.272 179.805 177.584 -0.085 0.000 1.181 233 A CA 1.980 53.752 52.037 -0.440 0.000 0.627 233 A CB -1.148 17.537 19.000 -0.525 0.000 0.818 233 A HN 0.523 nan 8.150 nan 0.000 0.445 234 A N 0.124 122.926 122.820 -0.031 0.000 1.898 234 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 234 A C 1.889 179.511 177.584 0.063 0.000 1.181 234 A CA 1.648 53.712 52.037 0.045 0.000 0.620 234 A CB -0.586 18.488 19.000 0.123 0.000 0.819 234 A HN 0.521 nan 8.150 nan 0.000 0.442 235 N N 0.733 119.494 118.700 0.101 0.000 2.223 235 N HA -0.111 4.629 4.740 -0.000 0.000 0.185 235 N C 0.535 176.083 175.510 0.063 0.000 1.016 235 N CA 1.372 54.478 53.050 0.094 0.000 0.863 235 N CB -0.366 38.183 38.487 0.104 0.000 0.983 235 N HN 0.407 nan 8.380 nan 0.000 0.429 236 D N -0.409 120.034 120.400 0.071 0.000 2.363 236 D HA 0.104 4.744 4.640 -0.000 0.000 0.226 236 D C 0.978 177.319 176.300 0.068 0.000 1.020 236 D CA 0.443 54.497 54.000 0.090 0.000 0.892 236 D CB -0.186 40.723 40.800 0.182 0.000 0.900 236 D HN 0.318 nan 8.370 nan 0.000 0.531 237 G N 1.243 110.072 108.800 0.049 0.000 2.160 237 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.244 237 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.244 237 G C -0.106 174.818 174.900 0.041 0.000 1.022 237 G CA -0.469 44.650 45.100 0.032 0.000 0.741 237 G HN 0.272 nan 8.290 nan 0.000 0.508 238 N N 0.532 119.268 118.700 0.061 0.000 2.406 238 N HA 0.198 4.938 4.740 -0.000 0.000 0.251 238 N C 1.146 176.684 175.510 0.047 0.000 1.069 238 N CA -0.180 52.913 53.050 0.072 0.000 0.947 238 N CB 0.872 39.434 38.487 0.125 0.000 1.111 238 N HN 0.470 nan 8.380 nan 0.000 0.497 239 Q N 0.565 120.387 119.800 0.038 0.000 2.435 239 Q HA 0.078 4.417 4.340 -0.000 0.000 0.207 239 Q C -0.088 175.929 176.000 0.027 0.000 0.956 239 Q CA 0.607 56.424 55.803 0.023 0.000 0.917 239 Q CB 0.610 29.357 28.738 0.015 0.000 0.997 239 Q HN 0.351 nan 8.270 nan 0.000 0.497 240 V N 1.445 121.385 119.914 0.043 0.000 2.531 240 V HA 0.391 4.510 4.120 -0.000 0.000 0.301 240 V C -0.541 175.590 176.094 0.062 0.000 1.034 240 V CA -0.547 61.780 62.300 0.045 0.000 0.865 240 V CB 1.916 33.767 31.823 0.046 0.000 0.995 240 V HN 0.073 nan 8.190 nan 0.000 0.424 241 I N 3.947 124.548 120.570 0.052 0.000 2.410 241 I HA 0.390 4.560 4.170 -0.000 0.000 0.286 241 I C -0.239 175.915 176.117 0.063 0.000 1.009 241 I CA -0.366 60.971 61.300 0.061 0.000 1.111 241 I CB 1.614 39.632 38.000 0.030 0.000 1.262 241 I HN 0.607 nan 8.210 nan 0.000 0.443 242 N N 7.329 126.081 118.700 0.086 0.000 2.426 242 N HA 0.490 5.229 4.740 -0.000 0.000 0.257 242 N C -1.046 174.519 175.510 0.091 0.000 1.002 242 N CA -0.304 52.794 53.050 0.079 0.000 0.942 242 N CB 0.795 39.329 38.487 0.078 0.000 1.112 242 N HN 0.481 nan 8.380 nan 0.000 0.499 243 I N 2.991 123.604 120.570 0.072 0.000 2.405 243 I HA 0.165 4.335 4.170 -0.000 0.000 0.280 243 I C 0.429 176.593 176.117 0.079 0.000 1.027 243 I CA -0.320 61.027 61.300 0.079 0.000 1.161 243 I CB 1.533 39.561 38.000 0.046 0.000 1.300 243 I HN 0.569 nan 8.210 nan 0.000 0.463 244 S N 3.536 119.306 115.700 0.117 0.000 2.524 244 S HA 0.033 4.503 4.470 -0.000 0.000 0.216 244 S C 0.624 175.278 174.600 0.090 0.000 0.987 244 S CA -0.045 58.232 58.200 0.128 0.000 0.909 244 S CB 0.393 63.725 63.200 0.220 0.000 0.781 244 S HN 0.506 nan 8.310 nan 0.000 0.521 245 V N 2.122 122.089 119.914 0.089 0.000 2.530 245 V HA 0.707 4.827 4.120 -0.000 0.000 0.282 245 V C 0.211 176.306 176.094 0.002 0.000 1.048 245 V CA 0.076 62.413 62.300 0.061 0.000 0.997 245 V CB 0.684 32.600 31.823 0.155 0.000 0.987 245 V HN 0.255 nan 8.190 nan 0.000 0.477 246 G N 4.022 112.797 108.800 -0.042 0.000 2.533 246 G HA2 0.676 4.636 3.960 -0.000 0.000 0.304 246 G HA3 0.676 4.636 3.960 -0.000 0.000 0.304 246 G C -1.113 173.684 174.900 -0.171 0.000 1.263 246 G CA -0.156 44.875 45.100 -0.115 0.000 0.964 246 G HN 1.173 nan 8.290 nan 0.000 0.479 247 S N -1.059 114.487 115.700 -0.256 0.000 2.556 247 S HA 0.657 5.127 4.470 -0.000 0.000 0.271 247 S C -2.007 172.381 174.600 -0.353 0.000 1.135 247 S CA -0.633 57.425 58.200 -0.236 0.000 0.858 247 S CB 1.248 64.375 63.200 -0.122 0.000 1.114 247 S HN 0.447 nan 8.310 nan 0.000 0.468 248 Y N 2.520 122.807 120.300 -0.020 0.000 2.417 248 Y HA 0.563 5.113 4.550 -0.000 0.000 0.336 248 Y C 0.194 176.065 175.900 -0.048 0.000 0.961 248 Y CA -0.528 57.555 58.100 -0.028 0.000 1.215 248 Y CB 1.042 39.481 38.460 -0.034 0.000 1.120 248 Y HN 0.599 nan 8.280 nan 0.000 0.499 249 I N 4.346 124.960 120.570 0.074 0.000 2.525 249 I HA 0.475 4.645 4.170 -0.000 0.000 0.301 249 I C -0.739 175.343 176.117 -0.059 0.000 0.992 249 I CA -0.900 60.409 61.300 0.015 0.000 1.162 249 I CB 1.092 39.128 38.000 0.060 0.000 1.332 249 I HN 0.484 nan 8.210 nan 0.000 0.458 250 I N 7.503 127.984 120.570 -0.147 0.000 2.331 250 I HA 0.285 4.455 4.170 -0.000 0.000 0.292 250 I C -0.934 175.037 176.117 -0.244 0.000 0.998 250 I CA -0.528 60.583 61.300 -0.315 0.000 1.267 250 I CB 1.463 39.197 38.000 -0.443 0.000 1.386 250 I HN 0.341 nan 8.210 nan 0.000 0.476 251 L N 6.813 127.876 121.223 -0.267 0.000 2.409 251 L HA 0.488 4.828 4.340 -0.000 0.000 0.272 251 L C -1.129 175.610 176.870 -0.219 0.000 0.980 251 L CA -0.121 54.561 54.840 -0.263 0.000 0.826 251 L CB 1.842 43.685 42.059 -0.360 0.000 1.268 251 L HN 0.418 nan 8.230 nan 0.000 0.407 252 D N 2.861 123.145 120.400 -0.194 0.000 2.438 252 D HA 0.228 4.868 4.640 -0.000 0.000 0.257 252 D C 0.499 176.690 176.300 -0.181 0.000 1.148 252 D CA -0.335 53.582 54.000 -0.139 0.000 0.902 252 D CB 1.230 41.979 40.800 -0.084 0.000 1.062 252 D HN 0.541 nan 8.370 nan 0.000 0.518 253 K N 1.696 121.998 120.400 -0.162 0.000 2.439 253 K HA 0.033 4.352 4.320 -0.000 0.000 0.197 253 K C 0.841 177.326 176.600 -0.191 0.000 1.041 253 K CA 0.792 56.992 56.287 -0.145 0.000 0.970 253 K CB -0.021 32.428 32.500 -0.085 0.000 0.773 253 K HN 0.025 nan 8.250 nan 0.000 0.479 254 N N 0.933 119.506 118.700 -0.212 0.000 2.446 254 N HA -0.069 4.671 4.740 -0.000 0.000 0.179 254 N C -0.570 174.614 175.510 -0.543 0.000 1.054 254 N CA 0.549 53.437 53.050 -0.270 0.000 0.905 254 N CB -0.101 38.325 38.487 -0.103 0.000 0.973 254 N HN 0.373 nan 8.380 nan 0.000 0.448 255 D N -0.070 120.052 120.400 -0.463 0.000 2.313 255 D HA 0.082 4.722 4.640 -0.000 0.000 0.239 255 D C -0.346 175.692 176.300 -0.437 0.000 1.142 255 D CA -0.152 53.638 54.000 -0.350 0.000 0.847 255 D CB 0.294 40.995 40.800 -0.165 0.000 1.082 255 D HN 0.199 nan 8.370 nan 0.000 0.480 256 H N 2.086 121.190 119.070 0.057 0.000 2.469 256 H HA 0.220 4.776 4.556 -0.000 0.000 0.286 256 H C -0.035 175.373 175.328 0.133 0.000 1.106 256 H CA -0.562 55.546 56.048 0.101 0.000 1.055 256 H CB 0.499 30.308 29.762 0.078 0.000 1.618 256 H HN 0.168 nan 8.280 nan 0.000 0.559 257 Q N -0.088 119.818 119.800 0.176 0.000 2.221 257 Q HA 0.206 4.546 4.340 -0.000 0.000 0.242 257 Q C 1.068 177.216 176.000 0.246 0.000 0.940 257 Q CA -0.153 55.759 55.803 0.181 0.000 0.896 257 Q CB 1.547 30.372 28.738 0.144 0.000 1.226 257 Q HN 0.220 nan 8.270 nan 0.000 0.463 258 T N 0.718 115.404 114.554 0.220 0.000 2.698 258 T HA -0.047 4.303 4.350 -0.000 0.000 0.260 258 T C 0.427 175.301 174.700 0.290 0.000 1.044 258 T CA 0.846 63.089 62.100 0.240 0.000 1.149 258 T CB -0.214 68.748 68.868 0.157 0.000 0.864 258 T HN 0.468 nan 8.240 nan 0.000 0.419 259 F N 3.720 123.751 119.950 0.136 0.000 2.472 259 F HA 0.364 4.891 4.527 -0.000 0.000 0.364 259 F C 0.449 176.321 175.800 0.121 0.000 1.090 259 F CA -0.722 57.352 58.000 0.124 0.000 1.188 259 F CB 0.295 39.343 39.000 0.080 0.000 1.105 259 F HN -0.085 nan 8.300 nan 0.000 0.536 260 R N 4.465 124.649 120.500 -0.526 0.000 2.892 260 R HA 0.400 4.739 4.340 -0.000 0.000 0.265 260 R C 0.105 176.145 176.300 -0.434 0.000 1.025 260 R CA -1.120 54.779 56.100 -0.336 0.000 0.982 260 R CB 1.511 31.695 30.300 -0.192 0.000 1.185 260 R HN 0.437 nan 8.270 nan 0.000 0.484 261 K N 0.131 120.412 120.400 -0.199 0.000 2.334 261 K HA 0.024 4.344 4.320 -0.000 0.000 0.195 261 K C 0.295 176.846 176.600 -0.081 0.000 1.045 261 K CA 0.447 56.668 56.287 -0.110 0.000 1.004 261 K CB -0.038 32.455 32.500 -0.012 0.000 0.837 261 K HN 0.601 nan 8.250 nan 0.000 0.510 262 D N 0.793 121.130 120.400 -0.104 0.000 2.403 262 D HA 0.007 4.647 4.640 -0.000 0.000 0.278 262 D C -0.171 176.058 176.300 -0.118 0.000 1.230 262 D CA -0.331 53.604 54.000 -0.108 0.000 1.062 262 D CB 0.237 40.954 40.800 -0.139 0.000 1.119 262 D HN 0.024 nan 8.370 nan 0.000 0.557 263 E N -1.592 118.537 120.200 -0.117 0.000 2.939 263 E HA 0.087 4.437 4.350 -0.000 0.000 0.215 263 E C 0.607 177.168 176.600 -0.064 0.000 1.025 263 E CA -0.348 56.004 56.400 -0.080 0.000 1.259 263 E CB 0.782 30.446 29.700 -0.060 0.000 1.228 263 E HN 0.238 nan 8.360 nan 0.000 0.443 264 K N 0.526 120.847 120.400 -0.131 0.000 2.032 264 K HA -0.158 4.161 4.320 -0.000 0.000 0.209 264 K C 1.584 178.144 176.600 -0.067 0.000 1.048 264 K CA 1.574 57.755 56.287 -0.177 0.000 0.927 264 K CB -0.383 31.875 32.500 -0.403 0.000 0.712 264 K HN 0.094 nan 8.250 nan 0.000 0.441 265 V N 0.987 120.881 119.914 -0.033 0.000 2.287 265 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 265 V C 2.118 178.239 176.094 0.045 0.000 1.053 265 V CA 2.280 64.606 62.300 0.043 0.000 1.027 265 V CB -0.612 31.259 31.823 0.080 0.000 0.646 265 V HN 0.367 nan 8.190 nan 0.000 0.447 266 E N -0.847 119.369 120.200 0.028 0.000 2.077 266 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 266 E C 1.961 178.574 176.600 0.022 0.000 0.989 266 E CA 1.678 58.084 56.400 0.010 0.000 0.800 266 E CB -0.483 29.206 29.700 -0.018 0.000 0.746 266 E HN 0.759 nan 8.360 nan 0.000 0.452 267 Y N 1.460 121.722 120.300 -0.063 0.000 2.114 267 Y HA -0.251 4.298 4.550 -0.000 0.000 0.284 267 Y C 1.620 177.497 175.900 -0.037 0.000 1.143 267 Y CA 1.899 59.964 58.100 -0.057 0.000 1.135 267 Y CB -0.018 38.397 38.460 -0.075 0.000 0.980 267 Y HN -0.003 nan 8.280 nan 0.000 0.499 268 D N 0.130 120.659 120.400 0.215 0.000 2.144 268 D HA -0.176 4.464 4.640 -0.000 0.000 0.199 268 D C 2.235 178.553 176.300 0.030 0.000 0.984 268 D CA 1.379 55.463 54.000 0.140 0.000 0.834 268 D CB -0.608 40.277 40.800 0.141 0.000 0.955 268 D HN 0.500 nan 8.370 nan 0.000 0.465 269 A N 0.546 123.371 122.820 0.009 0.000 1.877 269 A HA -0.137 4.182 4.320 -0.000 0.000 0.216 269 A C 2.114 179.668 177.584 -0.050 0.000 1.186 269 A CA 0.980 53.007 52.037 -0.017 0.000 0.620 269 A CB -0.734 18.264 19.000 -0.003 0.000 0.822 269 A HN 0.227 nan 8.150 nan 0.000 0.443 270 L N -0.538 120.630 121.223 -0.092 0.000 2.017 270 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 270 L C 2.529 179.317 176.870 -0.136 0.000 1.073 270 L CA 2.684 57.448 54.840 -0.127 0.000 0.745 270 L CB -0.840 41.108 42.059 -0.184 0.000 0.894 270 L HN 0.493 nan 8.230 nan 0.000 0.432 271 Q N -0.117 119.565 119.800 -0.196 0.000 2.084 271 Q HA -0.220 4.120 4.340 -0.000 0.000 0.202 271 Q C 2.205 178.184 176.000 -0.035 0.000 0.978 271 Q CA 1.926 57.645 55.803 -0.140 0.000 0.844 271 Q CB -0.142 28.512 28.738 -0.141 0.000 0.898 271 Q HN 0.473 nan 8.270 nan 0.000 0.426 272 K N -0.618 119.776 120.400 -0.010 0.000 2.097 272 K HA -0.044 4.276 4.320 -0.000 0.000 0.205 272 K C 2.002 178.629 176.600 0.045 0.000 1.050 272 K CA 0.939 57.245 56.287 0.031 0.000 0.938 272 K CB -0.193 32.323 32.500 0.027 0.000 0.718 272 K HN 0.281 nan 8.250 nan 0.000 0.442 273 A N 1.566 124.386 122.820 0.000 0.000 1.877 273 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 273 A C 2.106 179.725 177.584 0.058 0.000 1.186 273 A CA 1.257 53.296 52.037 0.002 0.000 0.620 273 A CB -0.568 18.410 19.000 -0.037 0.000 0.822 273 A HN 0.157 nan 8.150 nan 0.000 0.443 274 I N 0.219 120.801 120.570 0.019 0.000 2.163 274 I HA -0.281 3.889 4.170 -0.000 0.000 0.243 274 I C 1.961 178.108 176.117 0.050 0.000 1.085 274 I CA 1.367 62.681 61.300 0.023 0.000 1.347 274 I CB -0.487 37.505 38.000 -0.013 0.000 1.044 274 I HN 0.301 nan 8.210 nan 0.000 0.408 275 N N 0.107 118.842 118.700 0.058 0.000 2.244 275 N HA -0.216 4.524 4.740 -0.000 0.000 0.183 275 N C 1.721 177.282 175.510 0.085 0.000 1.016 275 N CA 1.113 54.200 53.050 0.061 0.000 0.866 275 N CB -0.497 38.026 38.487 0.059 0.000 0.980 275 N HN 0.448 nan 8.380 nan 0.000 0.430 276 Y N 1.452 121.746 120.300 -0.009 0.000 2.200 276 Y HA -0.073 4.477 4.550 -0.000 0.000 0.290 276 Y C 2.269 178.160 175.900 -0.015 0.000 1.137 276 Y CA 1.566 59.660 58.100 -0.010 0.000 1.163 276 Y CB -0.278 38.173 38.460 -0.016 0.000 0.988 276 Y HN 0.061 nan 8.280 nan 0.000 0.518 277 A N 0.787 123.705 122.820 0.163 0.000 1.883 277 A HA -0.246 4.073 4.320 -0.000 0.000 0.217 277 A C 2.315 179.883 177.584 -0.026 0.000 1.186 277 A CA 2.025 54.099 52.037 0.062 0.000 0.624 277 A CB -0.840 18.201 19.000 0.067 0.000 0.822 277 A HN 0.533 nan 8.150 nan 0.000 0.444 278 K N -0.020 120.373 120.400 -0.012 0.000 2.032 278 K HA -0.221 4.099 4.320 -0.000 0.000 0.209 278 K C 2.185 178.750 176.600 -0.058 0.000 1.048 278 K CA 1.896 58.170 56.287 -0.021 0.000 0.927 278 K CB -0.236 32.264 32.500 0.000 0.000 0.712 278 K HN 0.459 nan 8.250 nan 0.000 0.441 279 K N 0.555 120.896 120.400 -0.098 0.000 2.152 279 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 279 K C 1.188 177.683 176.600 -0.176 0.000 1.048 279 K CA 1.263 57.467 56.287 -0.139 0.000 0.933 279 K CB 0.157 32.541 32.500 -0.193 0.000 0.721 279 K HN 0.004 nan 8.250 nan 0.000 0.447 280 K N 0.873 121.140 120.400 -0.222 0.000 2.458 280 K HA 0.018 4.338 4.320 -0.000 0.000 0.194 280 K C -0.026 176.515 176.600 -0.099 0.000 1.024 280 K CA 0.178 56.353 56.287 -0.187 0.000 1.108 280 K CB 0.534 32.903 32.500 -0.219 0.000 0.846 280 K HN 0.104 nan 8.250 nan 0.000 0.518 281 K N -0.418 119.936 120.400 -0.077 0.000 3.379 281 K HA -0.095 4.225 4.320 -0.000 0.000 0.300 281 K C -0.492 176.091 176.600 -0.029 0.000 1.302 281 K CA 0.409 56.667 56.287 -0.048 0.000 0.877 281 K CB -2.477 29.989 32.500 -0.056 0.000 1.343 281 K HN 0.071 nan 8.250 nan 0.000 0.488 282 S N 0.515 116.201 115.700 -0.024 0.000 2.578 282 S HA 0.630 5.100 4.470 -0.000 0.000 0.283 282 S C 0.671 175.271 174.600 0.000 0.000 1.195 282 S CA -0.782 57.414 58.200 -0.005 0.000 1.050 282 S CB 1.619 64.821 63.200 0.003 0.000 1.012 282 S HN 0.193 nan 8.310 nan 0.000 0.511 283 I N 2.400 122.973 120.570 0.006 0.000 2.336 283 I HA 0.310 4.480 4.170 -0.000 0.000 0.292 283 I C -0.638 175.488 176.117 0.014 0.000 0.991 283 I CA -0.688 60.615 61.300 0.005 0.000 1.227 283 I CB 1.300 39.298 38.000 -0.003 0.000 1.366 283 I HN 0.216 nan 8.210 nan 0.000 0.466 284 V N 7.529 127.452 119.914 0.015 0.000 2.407 284 V HA 0.329 4.449 4.120 -0.000 0.000 0.278 284 V C 0.045 176.151 176.094 0.020 0.000 1.037 284 V CA -0.531 61.780 62.300 0.017 0.000 0.900 284 V CB 1.678 33.508 31.823 0.012 0.000 0.983 284 V HN 0.400 nan 8.190 nan 0.000 0.459 285 V N 4.178 124.107 119.914 0.025 0.000 2.448 285 V HA 0.890 5.010 4.120 -0.000 0.000 0.295 285 V C 0.159 176.265 176.094 0.021 0.000 1.025 285 V CA -0.435 61.881 62.300 0.027 0.000 0.859 285 V CB 1.572 33.416 31.823 0.035 0.000 0.988 285 V HN 0.999 nan 8.190 nan 0.000 0.431 286 A N 3.439 126.261 122.820 0.004 0.000 2.435 286 A HA 0.941 5.261 4.320 -0.000 0.000 0.304 286 A C -0.121 177.454 177.584 -0.016 0.000 1.064 286 A CA -0.380 51.653 52.037 -0.006 0.000 0.727 286 A CB 1.656 20.638 19.000 -0.029 0.000 1.284 286 A HN 1.384 nan 8.150 nan 0.000 0.415 287 A N 1.114 123.940 122.820 0.009 0.000 2.401 287 A HA 0.622 4.942 4.320 -0.000 0.000 0.259 287 A C 0.835 178.427 177.584 0.013 0.000 1.103 287 A CA 0.335 52.388 52.037 0.026 0.000 0.789 287 A CB -0.146 18.891 19.000 0.061 0.000 1.035 287 A HN 2.277 nan 8.150 nan 0.000 0.491 288 A N 2.239 125.079 122.820 0.034 0.000 2.406 288 A HA 0.538 4.858 4.320 -0.000 0.000 0.243 288 A C 1.069 178.756 177.584 0.173 0.000 1.082 288 A CA 0.261 52.374 52.037 0.126 0.000 0.786 288 A CB -0.288 18.835 19.000 0.205 0.000 1.029 288 A HN 1.740 nan 8.150 nan 0.000 0.495 289 G N -0.335 108.594 108.800 0.215 0.000 2.684 289 G HA2 0.315 4.275 3.960 -0.000 0.000 0.255 289 G HA3 0.315 4.275 3.960 -0.000 0.000 0.255 289 G C 0.192 175.232 174.900 0.233 0.000 1.219 289 G CA -0.462 44.731 45.100 0.154 0.000 0.901 289 G HN 0.739 nan 8.290 nan 0.000 0.548 290 N N -0.016 118.820 118.700 0.226 0.000 2.467 290 N HA 0.099 4.839 4.740 -0.000 0.000 0.278 290 N C -0.420 175.248 175.510 0.263 0.000 1.306 290 N CA -0.097 53.117 53.050 0.273 0.000 0.905 290 N CB 1.081 39.644 38.487 0.126 0.000 1.236 290 N HN 0.474 nan 8.380 nan 0.000 0.509 291 D N -0.160 120.388 120.400 0.246 0.000 2.440 291 D HA 0.102 4.742 4.640 -0.000 0.000 0.216 291 D C 1.049 177.441 176.300 0.152 0.000 1.150 291 D CA 0.002 54.107 54.000 0.175 0.000 0.832 291 D CB 0.906 41.783 40.800 0.128 0.000 0.992 291 D HN 0.327 nan 8.370 nan 0.000 0.502 292 G N 2.089 111.011 108.800 0.203 0.000 2.249 292 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.273 292 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.273 292 G C 0.260 175.257 174.900 0.162 0.000 1.036 292 G CA -0.008 45.213 45.100 0.202 0.000 0.824 292 G HN 0.372 nan 8.290 nan 0.000 0.504 293 I N 0.437 121.029 120.570 0.037 0.000 2.353 293 I HA 0.211 4.381 4.170 -0.000 0.000 0.293 293 I C 0.051 175.812 176.117 -0.592 0.000 0.992 293 I CA -0.793 60.408 61.300 -0.166 0.000 1.268 293 I CB 1.349 39.272 38.000 -0.129 0.000 1.387 293 I HN 0.050 nan 8.210 nan 0.000 0.478 294 D N 6.155 126.080 120.400 -0.792 0.000 2.344 294 D HA 0.023 4.662 4.640 -0.000 0.000 0.253 294 D C 1.081 177.013 176.300 -0.613 0.000 1.255 294 D CA -0.268 53.038 54.000 -1.157 0.000 0.894 294 D CB 1.361 41.729 40.800 -0.720 0.000 1.067 294 D HN 0.381 nan 8.370 nan 0.000 0.492 295 V N 2.099 121.621 119.914 -0.653 0.000 3.383 295 V HA -0.071 4.049 4.120 -0.000 0.000 0.272 295 V C 1.075 177.002 176.094 -0.278 0.000 1.181 295 V CA 0.842 62.863 62.300 -0.466 0.000 1.171 295 V CB -0.541 30.862 31.823 -0.700 0.000 0.800 295 V HN 0.376 nan 8.190 nan 0.000 0.515 296 N N 0.789 119.341 118.700 -0.248 0.000 2.398 296 N HA 0.032 4.772 4.740 -0.000 0.000 0.188 296 N C 0.414 175.859 175.510 -0.107 0.000 1.122 296 N CA 0.589 53.560 53.050 -0.132 0.000 0.866 296 N CB -0.050 38.384 38.487 -0.087 0.000 0.970 296 N HN 0.605 nan 8.380 nan 0.000 0.462 297 D N 1.438 121.755 120.400 -0.139 0.000 2.468 297 D HA 0.086 4.726 4.640 -0.000 0.000 0.218 297 D C 0.920 177.166 176.300 -0.090 0.000 1.155 297 D CA -0.239 53.701 54.000 -0.101 0.000 0.924 297 D CB 0.618 41.352 40.800 -0.110 0.000 1.029 297 D HN -0.239 nan 8.370 nan 0.000 0.515 298 K N 2.256 122.619 120.400 -0.061 0.000 2.103 298 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 298 K C 1.677 178.254 176.600 -0.038 0.000 1.048 298 K CA 1.074 57.335 56.287 -0.045 0.000 0.930 298 K CB 0.047 32.532 32.500 -0.025 0.000 0.716 298 K HN 0.508 nan 8.250 nan 0.000 0.444 299 Q N 0.712 120.490 119.800 -0.037 0.000 2.119 299 Q HA -0.097 4.243 4.340 -0.000 0.000 0.201 299 Q C 2.084 178.055 176.000 -0.049 0.000 0.972 299 Q CA 1.191 56.975 55.803 -0.031 0.000 0.847 299 Q CB -0.272 28.449 28.738 -0.028 0.000 0.903 299 Q HN 0.327 nan 8.270 nan 0.000 0.433 300 K N 0.629 120.987 120.400 -0.069 0.000 2.097 300 K HA -0.042 4.278 4.320 -0.000 0.000 0.206 300 K C 2.158 178.681 176.600 -0.129 0.000 1.049 300 K CA 0.557 56.789 56.287 -0.092 0.000 0.933 300 K CB -0.052 32.388 32.500 -0.099 0.000 0.717 300 K HN 0.088 nan 8.250 nan 0.000 0.442 301 L N 0.691 121.841 121.223 -0.122 0.000 2.046 301 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 301 L C 2.327 179.117 176.870 -0.134 0.000 1.077 301 L CA 1.428 56.181 54.840 -0.145 0.000 0.747 301 L CB -0.319 41.698 42.059 -0.070 0.000 0.896 301 L HN 0.170 nan 8.230 nan 0.000 0.432 302 K N -0.218 120.148 120.400 -0.056 0.000 2.074 302 K HA -0.238 4.082 4.320 -0.000 0.000 0.209 302 K C 1.935 178.525 176.600 -0.017 0.000 1.048 302 K CA 1.246 57.541 56.287 0.013 0.000 0.926 302 K CB -0.312 32.235 32.500 0.078 0.000 0.713 302 K HN 0.076 nan 8.250 nan 0.000 0.444 303 L N 1.469 122.655 121.223 -0.062 0.000 2.353 303 L HA -0.164 4.176 4.340 -0.000 0.000 0.220 303 L C 1.851 178.647 176.870 -0.122 0.000 1.133 303 L CA 1.555 56.351 54.840 -0.074 0.000 0.798 303 L CB -0.235 41.778 42.059 -0.076 0.000 0.922 303 L HN 0.159 nan 8.230 nan 0.000 0.445 304 Q N -0.734 118.936 119.800 -0.217 0.000 2.378 304 Q HA 0.030 4.370 4.340 -0.000 0.000 0.205 304 Q C 1.323 177.217 176.000 -0.176 0.000 0.954 304 Q CA 0.608 56.216 55.803 -0.324 0.000 0.901 304 Q CB 0.192 28.433 28.738 -0.828 0.000 0.981 304 Q HN 0.428 nan 8.270 nan 0.000 0.483 305 R N 0.244 120.693 120.500 -0.086 0.000 2.476 305 R HA 0.055 4.395 4.340 -0.000 0.000 0.276 305 R C -0.159 176.167 176.300 0.043 0.000 0.941 305 R CA -0.178 55.918 56.100 -0.006 0.000 1.088 305 R CB 0.505 30.806 30.300 0.003 0.000 1.216 305 R HN 0.061 nan 8.270 nan 0.000 0.533 306 E N 0.728 120.942 120.200 0.023 0.000 2.252 306 E HA -0.277 4.073 4.350 -0.000 0.000 0.218 306 E C -1.436 175.210 176.600 0.077 0.000 1.253 306 E CA 0.384 56.800 56.400 0.027 0.000 0.705 306 E CB -1.817 27.887 29.700 0.006 0.000 1.172 306 E HN 0.328 nan 8.360 nan 0.000 0.369 307 Y N 0.429 120.702 120.300 -0.045 0.000 2.323 307 Y HA 0.490 5.040 4.550 -0.000 0.000 0.331 307 Y C 0.444 176.322 175.900 -0.037 0.000 1.092 307 Y CA -0.324 57.753 58.100 -0.038 0.000 1.150 307 Y CB 1.158 39.595 38.460 -0.038 0.000 1.200 307 Y HN 0.201 nan 8.280 nan 0.000 0.472 308 Q N 5.144 124.633 119.800 -0.517 0.000 2.805 308 Q HA 0.355 4.695 4.340 -0.000 0.000 0.360 308 Q C -0.246 175.419 176.000 -0.559 0.000 0.832 308 Q CA -0.329 55.240 55.803 -0.390 0.000 1.020 308 Q CB 1.203 29.818 28.738 -0.205 0.000 1.444 308 Q HN 0.919 nan 8.270 nan 0.000 0.391 309 G N 0.024 108.237 108.800 -0.978 0.000 3.209 309 G HA2 0.211 4.171 3.960 -0.000 0.000 0.236 309 G HA3 0.211 4.171 3.960 -0.000 0.000 0.236 309 G C 0.279 175.063 174.900 -0.193 0.000 1.329 309 G CA -0.402 44.313 45.100 -0.642 0.000 1.015 309 G HN 0.085 nan 8.290 nan 0.000 0.571 310 N N -0.263 118.420 118.700 -0.027 0.000 2.422 310 N HA 0.104 4.844 4.740 -0.000 0.000 0.181 310 N C 1.170 176.749 175.510 0.114 0.000 1.080 310 N CA 0.468 53.540 53.050 0.037 0.000 0.893 310 N CB 0.404 38.894 38.487 0.006 0.000 0.973 310 N HN 0.507 nan 8.380 nan 0.000 0.456 311 G N -0.069 108.904 108.800 0.289 0.000 2.563 311 G HA2 0.305 4.265 3.960 -0.000 0.000 0.283 311 G HA3 0.305 4.265 3.960 -0.000 0.000 0.283 311 G C -0.101 174.869 174.900 0.118 0.000 1.309 311 G CA -0.291 44.904 45.100 0.159 0.000 1.022 311 G HN -0.065 nan 8.290 nan 0.000 0.501 312 E N -1.240 118.919 120.200 -0.068 0.000 2.221 312 E HA 0.470 4.820 4.350 -0.000 0.000 0.268 312 E C -0.879 175.614 176.600 -0.178 0.000 0.933 312 E CA -0.657 55.697 56.400 -0.077 0.000 0.809 312 E CB 2.431 32.089 29.700 -0.070 0.000 1.190 312 E HN 0.112 nan 8.360 nan 0.000 0.406 313 V N 2.262 122.105 119.914 -0.119 0.000 2.435 313 V HA 0.344 4.464 4.120 -0.000 0.000 0.290 313 V C -0.045 176.053 176.094 0.006 0.000 1.030 313 V CA -0.561 61.679 62.300 -0.101 0.000 0.881 313 V CB 1.438 33.209 31.823 -0.088 0.000 0.983 313 V HN 0.427 nan 8.190 nan 0.000 0.445 314 K N 2.274 122.709 120.400 0.059 0.000 2.371 314 K HA 0.400 4.720 4.320 -0.000 0.000 0.251 314 K C -1.202 175.478 176.600 0.134 0.000 0.934 314 K CA -0.886 55.468 56.287 0.113 0.000 0.798 314 K CB 2.232 34.822 32.500 0.149 0.000 1.204 314 K HN 0.624 nan 8.250 nan 0.000 0.427 315 D N 2.972 123.440 120.400 0.114 0.000 2.365 315 D HA 0.182 4.822 4.640 -0.000 0.000 0.237 315 D C -0.864 175.432 176.300 -0.007 0.000 1.190 315 D CA -0.309 53.664 54.000 -0.045 0.000 0.867 315 D CB 0.594 41.415 40.800 0.034 0.000 1.050 315 D HN 0.278 nan 8.370 nan 0.000 0.491 316 V N 2.500 122.361 119.914 -0.089 0.000 2.769 316 V HA 0.651 4.771 4.120 -0.000 0.000 0.312 316 V C -2.153 173.874 176.094 -0.111 0.000 1.061 316 V CA -1.747 60.503 62.300 -0.082 0.000 0.931 316 V CB 2.150 33.908 31.823 -0.108 0.000 1.010 316 V HN 0.242 nan 8.190 nan 0.000 0.433 317 P HA 0.128 nan 4.420 nan 0.000 0.249 317 P C 1.317 178.578 177.300 -0.065 0.000 1.229 317 P CA 1.075 64.119 63.100 -0.094 0.000 0.788 317 P CB 0.452 32.103 31.700 -0.082 0.000 1.072 318 A N 1.628 124.416 122.820 -0.053 0.000 1.948 318 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 318 A C 2.273 179.807 177.584 -0.082 0.000 1.177 318 A CA 2.501 54.476 52.037 -0.103 0.000 0.636 318 A CB -1.484 17.462 19.000 -0.090 0.000 0.815 318 A HN 0.417 nan 8.150 nan 0.000 0.449 319 S N -1.633 114.129 115.700 0.103 0.000 2.575 319 S HA 0.363 4.832 4.470 -0.000 0.000 0.215 319 S C 0.702 175.362 174.600 0.099 0.000 0.966 319 S CA -0.248 58.065 58.200 0.188 0.000 0.911 319 S CB -0.399 62.960 63.200 0.265 0.000 0.780 319 S HN 0.465 nan 8.310 nan 0.000 0.514 320 M N 2.171 121.783 119.600 0.019 0.000 2.227 320 M HA 0.289 4.769 4.480 -0.000 0.000 0.316 320 M C -0.310 176.001 176.300 0.018 0.000 1.144 320 M CA -0.509 54.787 55.300 -0.006 0.000 1.121 320 M CB 0.340 32.873 32.600 -0.112 0.000 1.440 320 M HN 0.071 nan 8.290 nan 0.000 0.473 321 D N 1.837 122.255 120.400 0.030 0.000 2.414 321 D HA 0.043 4.683 4.640 -0.000 0.000 0.242 321 D C -0.009 176.309 176.300 0.030 0.000 1.129 321 D CA 0.592 54.618 54.000 0.044 0.000 0.885 321 D CB 0.280 41.112 40.800 0.054 0.000 1.198 321 D HN 0.524 nan 8.370 nan 0.000 0.437 322 N N 0.000 118.726 118.700 0.044 0.000 2.783 322 N HA -0.151 4.588 4.740 -0.000 0.000 0.247 322 N C -1.228 174.302 175.510 0.032 0.000 1.089 322 N CA 0.365 53.440 53.050 0.041 0.000 0.690 322 N CB -1.116 37.390 38.487 0.032 0.000 0.991 322 N HN 0.122 nan 8.380 nan 0.000 0.552 323 V N 0.365 120.300 119.914 0.034 0.000 2.656 323 V HA 0.384 4.504 4.120 -0.000 0.000 0.307 323 V C 0.437 176.559 176.094 0.046 0.000 1.051 323 V CA -0.877 61.435 62.300 0.020 0.000 0.893 323 V CB 2.612 34.426 31.823 -0.015 0.000 0.999 323 V HN -0.054 nan 8.190 nan 0.000 0.426 324 V N 3.826 123.775 119.914 0.058 0.000 2.372 324 V HA 0.224 4.344 4.120 -0.000 0.000 0.261 324 V C 0.558 176.671 176.094 0.033 0.000 1.055 324 V CA 0.027 62.393 62.300 0.110 0.000 0.930 324 V CB 0.952 32.844 31.823 0.116 0.000 1.031 324 V HN 0.970 nan 8.190 nan 0.000 0.479 325 T N 5.332 119.870 114.554 -0.026 0.000 2.743 325 T HA 0.438 4.788 4.350 -0.000 0.000 0.293 325 T C -0.076 174.558 174.700 -0.110 0.000 0.945 325 T CA -0.228 61.781 62.100 -0.151 0.000 1.030 325 T CB 1.239 69.888 68.868 -0.364 0.000 0.912 325 T HN 0.331 nan 8.240 nan 0.000 0.483 326 V N 3.545 123.418 119.914 -0.069 0.000 2.357 326 V HA 0.642 4.762 4.120 -0.000 0.000 0.284 326 V C 0.873 176.970 176.094 0.006 0.000 1.018 326 V CA -0.808 61.485 62.300 -0.012 0.000 0.841 326 V CB 1.431 33.270 31.823 0.027 0.000 0.991 326 V HN 1.002 nan 8.190 nan 0.000 0.437 327 G N 2.590 111.393 108.800 0.005 0.000 2.502 327 G HA2 0.512 4.472 3.960 -0.000 0.000 0.305 327 G HA3 0.512 4.472 3.960 -0.000 0.000 0.305 327 G C -0.362 174.557 174.900 0.032 0.000 1.190 327 G CA -0.361 44.756 45.100 0.027 0.000 0.933 327 G HN 0.699 nan 8.290 nan 0.000 0.503 328 S N -0.936 114.780 115.700 0.028 0.000 2.472 328 S HA 0.711 5.181 4.470 -0.000 0.000 0.303 328 S C 0.260 174.818 174.600 -0.069 0.000 1.099 328 S CA -0.405 57.819 58.200 0.039 0.000 1.077 328 S CB 1.027 64.334 63.200 0.177 0.000 1.031 328 S HN 1.013 nan 8.310 nan 0.000 0.487 329 T N 1.484 116.045 114.554 0.011 0.000 2.950 329 T HA 0.634 4.984 4.350 -0.000 0.000 0.288 329 T C -0.348 174.397 174.700 0.074 0.000 1.035 329 T CA -0.854 61.256 62.100 0.018 0.000 1.028 329 T CB 1.175 70.112 68.868 0.115 0.000 1.109 329 T HN 0.669 nan 8.240 nan 0.000 0.514 330 D N 0.153 120.569 120.400 0.026 0.000 2.507 330 D HA 0.112 4.752 4.640 -0.000 0.000 0.280 330 D C 1.512 177.834 176.300 0.037 0.000 1.219 330 D CA -0.651 53.365 54.000 0.027 0.000 1.085 330 D CB 0.288 41.016 40.800 -0.119 0.000 1.134 330 D HN 0.529 nan 8.370 nan 0.000 0.583 331 Q N -0.339 119.279 119.800 -0.304 0.000 2.369 331 Q HA -0.112 4.228 4.340 -0.000 0.000 0.206 331 Q C 0.535 176.424 176.000 -0.186 0.000 0.963 331 Q CA 1.165 56.628 55.803 -0.567 0.000 0.894 331 Q CB -0.312 27.690 28.738 -1.226 0.000 0.965 331 Q HN 0.538 nan 8.270 nan 0.000 0.475 332 K N 0.691 121.019 120.400 -0.119 0.000 2.410 332 K HA 0.212 4.532 4.320 -0.000 0.000 0.200 332 K C -0.113 176.486 176.600 -0.002 0.000 1.023 332 K CA 0.304 56.559 56.287 -0.054 0.000 1.149 332 K CB 0.424 32.883 32.500 -0.068 0.000 0.859 332 K HN 0.095 nan 8.250 nan 0.000 0.514 333 S N 0.841 116.568 115.700 0.044 0.000 3.261 333 S HA -0.115 4.355 4.470 -0.000 0.000 0.287 333 S C -0.114 174.560 174.600 0.123 0.000 1.281 333 S CA 0.666 58.917 58.200 0.086 0.000 1.053 333 S CB -1.117 62.116 63.200 0.055 0.000 1.251 333 S HN 0.470 nan 8.310 nan 0.000 0.659 334 N N 0.897 119.647 118.700 0.084 0.000 2.509 334 N HA 0.500 5.240 4.740 -0.000 0.000 0.287 334 N C -0.154 175.385 175.510 0.049 0.000 1.121 334 N CA -0.673 52.453 53.050 0.128 0.000 0.977 334 N CB 0.635 39.133 38.487 0.018 0.000 1.167 334 N HN 0.274 nan 8.380 nan 0.000 0.476 335 L N 1.306 122.504 121.223 -0.041 0.000 2.540 335 L HA -0.017 4.323 4.340 -0.000 0.000 0.276 335 L C 0.181 176.868 176.870 -0.306 0.000 1.212 335 L CA 0.540 55.175 54.840 -0.341 0.000 0.893 335 L CB 0.019 41.692 42.059 -0.644 0.000 1.138 335 L HN 0.445 nan 8.230 nan 0.000 0.491 336 S N 4.075 119.537 115.700 -0.398 0.000 2.560 336 S HA 0.017 4.487 4.470 -0.000 0.000 0.284 336 S C 1.203 175.451 174.600 -0.586 0.000 1.327 336 S CA -0.099 57.712 58.200 -0.649 0.000 1.055 336 S CB 0.700 63.114 63.200 -1.309 0.000 0.868 336 S HN 0.767 nan 8.310 nan 0.000 0.506 337 E N 3.115 123.050 120.200 -0.442 0.000 2.209 337 E HA -0.232 4.118 4.350 -0.000 0.000 0.196 337 E C 1.285 177.839 176.600 -0.077 0.000 0.993 337 E CA 1.392 57.677 56.400 -0.192 0.000 0.819 337 E CB -0.502 29.160 29.700 -0.064 0.000 0.745 337 E HN 0.864 nan 8.360 nan 0.000 0.477 338 F N 0.741 120.736 119.950 0.076 0.000 2.743 338 F HA 0.348 4.875 4.527 -0.000 0.000 0.297 338 F C 1.205 177.076 175.800 0.118 0.000 1.131 338 F CA -0.344 57.721 58.000 0.108 0.000 1.426 338 F CB -0.062 39.025 39.000 0.145 0.000 1.116 338 F HN -0.187 nan 8.300 nan 0.000 0.583 339 S N 1.763 117.489 115.700 0.044 0.000 2.531 339 S HA 0.164 4.634 4.470 -0.000 0.000 0.279 339 S C 0.185 174.950 174.600 0.274 0.000 1.305 339 S CA -0.681 57.630 58.200 0.186 0.000 1.058 339 S CB -0.089 63.112 63.200 0.002 0.000 0.899 339 S HN 0.282 nan 8.310 nan 0.000 0.493 340 N N 2.617 121.494 118.700 0.295 0.000 2.354 340 N HA 0.582 5.322 4.740 -0.000 0.000 0.246 340 N C -0.409 175.323 175.510 0.370 0.000 1.285 340 N CA 0.105 53.294 53.050 0.230 0.000 0.925 340 N CB 0.190 38.772 38.487 0.158 0.000 1.174 340 N HN 0.648 nan 8.380 nan 0.000 0.478 341 F N -3.631 116.325 119.950 0.010 0.000 2.842 341 F HA 0.727 5.254 4.527 -0.000 0.000 0.319 341 F C -0.244 175.522 175.800 -0.058 0.000 1.159 341 F CA -0.900 57.147 58.000 0.078 0.000 0.902 341 F CB 0.898 39.882 39.000 -0.027 0.000 1.311 341 F HN 0.631 nan 8.300 nan 0.000 0.453 342 G N 1.130 110.057 108.800 0.211 0.000 2.347 342 G HA2 0.412 4.372 3.960 -0.000 0.000 0.303 342 G HA3 0.412 4.372 3.960 -0.000 0.000 0.303 342 G C -1.832 173.188 174.900 0.199 0.000 1.481 342 G CA -1.233 43.906 45.100 0.066 0.000 0.914 342 G HN 0.698 nan 8.290 nan 0.000 0.638 343 M N 1.564 121.261 119.600 0.162 0.000 2.249 343 M HA 0.161 4.641 4.480 -0.000 0.000 0.340 343 M C 0.851 177.258 176.300 0.179 0.000 1.166 343 M CA 0.313 55.727 55.300 0.190 0.000 1.115 343 M CB -0.107 32.574 32.600 0.136 0.000 1.606 343 M HN 0.757 nan 8.290 nan 0.000 0.448 344 N N 1.835 120.658 118.700 0.205 0.000 2.735 344 N HA -0.272 4.468 4.740 -0.000 0.000 0.248 344 N C -0.497 175.148 175.510 0.224 0.000 1.083 344 N CA 1.159 54.316 53.050 0.177 0.000 0.703 344 N CB -1.448 37.113 38.487 0.123 0.000 1.005 344 N HN 0.855 nan 8.380 nan 0.000 0.550 345 Y N -0.628 119.710 120.300 0.062 0.000 3.211 345 Y HA 0.146 4.696 4.550 -0.000 0.000 0.149 345 Y C 0.317 176.227 175.900 0.016 0.000 0.903 345 Y CA 0.659 58.779 58.100 0.034 0.000 1.888 345 Y CB -0.007 38.461 38.460 0.014 0.000 1.355 345 Y HN -0.052 nan 8.280 nan 0.000 0.280 346 T N 3.670 118.269 114.554 0.076 0.000 2.853 346 T HA 0.067 4.417 4.350 -0.000 0.000 0.298 346 T C -0.051 174.527 174.700 -0.204 0.000 0.978 346 T CA 0.601 62.638 62.100 -0.105 0.000 1.152 346 T CB 0.512 69.376 68.868 -0.007 0.000 0.914 346 T HN 0.368 nan 8.240 nan 0.000 0.539 347 D N 1.490 121.773 120.400 -0.195 0.000 2.379 347 D HA 0.315 4.955 4.640 -0.000 0.000 0.218 347 D C 0.584 176.752 176.300 -0.219 0.000 1.006 347 D CA 0.340 54.199 54.000 -0.235 0.000 0.893 347 D CB 0.889 41.651 40.800 -0.063 0.000 1.019 347 D HN 0.462 nan 8.370 nan 0.000 0.503 348 I N -0.643 119.871 120.570 -0.093 0.000 2.961 348 I HA 0.471 4.641 4.170 -0.000 0.000 0.303 348 I C -2.091 174.031 176.117 0.007 0.000 1.505 348 I CA -0.758 60.541 61.300 -0.002 0.000 0.964 348 I CB 2.020 40.104 38.000 0.141 0.000 1.348 348 I HN -0.136 nan 8.210 nan 0.000 0.508 349 A N 3.714 126.562 122.820 0.046 0.000 2.413 349 A HA 1.025 5.345 4.320 -0.000 0.000 0.307 349 A C -1.367 176.264 177.584 0.077 0.000 1.087 349 A CA -0.022 52.044 52.037 0.048 0.000 0.750 349 A CB 1.810 20.839 19.000 0.047 0.000 1.296 349 A HN 1.254 nan 8.150 nan 0.000 0.423 350 A N 1.091 123.954 122.820 0.071 0.000 2.587 350 A HA 0.875 5.195 4.320 -0.000 0.000 0.293 350 A C -3.197 174.437 177.584 0.083 0.000 1.087 350 A CA -1.699 50.383 52.037 0.075 0.000 0.692 350 A CB 1.194 20.229 19.000 0.058 0.000 1.291 350 A HN 0.474 nan 8.150 nan 0.000 0.407 351 P HA 0.234 nan 4.420 nan 0.000 0.262 351 P C 0.703 178.054 177.300 0.085 0.000 1.199 351 P CA 0.845 64.017 63.100 0.119 0.000 0.763 351 P CB 0.763 32.496 31.700 0.056 0.000 0.790 352 G N 2.163 111.070 108.800 0.179 0.000 3.146 352 G HA2 0.504 4.464 3.960 -0.000 0.000 0.238 352 G HA3 0.504 4.464 3.960 -0.000 0.000 0.238 352 G C 0.470 175.577 174.900 0.344 0.000 1.022 352 G CA 0.327 45.562 45.100 0.224 0.000 0.880 352 G HN 0.856 nan 8.290 nan 0.000 0.533 353 G N -0.856 108.172 108.800 0.381 0.000 2.466 353 G HA2 0.382 4.342 3.960 -0.000 0.000 0.316 353 G HA3 0.382 4.342 3.960 -0.000 0.000 0.316 353 G C -0.550 174.458 174.900 0.178 0.000 1.270 353 G CA 0.257 45.577 45.100 0.366 0.000 0.982 353 G HN 1.440 nan 8.290 nan 0.000 0.506 354 S N -2.196 113.520 115.700 0.026 0.000 2.578 354 S HA 0.713 5.183 4.470 -0.000 0.000 0.272 354 S C -1.146 173.299 174.600 -0.260 0.000 1.145 354 S CA -0.016 58.138 58.200 -0.077 0.000 0.835 354 S CB 1.010 64.136 63.200 -0.123 0.000 1.104 354 S HN 1.298 nan 8.310 nan 0.000 0.458 355 F N 1.803 121.877 119.950 0.208 0.000 2.735 355 F HA 0.467 4.994 4.527 -0.000 0.000 0.308 355 F C 1.778 177.572 175.800 -0.009 0.000 1.112 355 F CA 0.163 58.219 58.000 0.094 0.000 1.235 355 F CB 0.099 39.106 39.000 0.012 0.000 1.027 355 F HN 0.687 nan 8.300 nan 0.000 0.528 356 A N -0.440 122.416 122.820 0.060 0.000 1.908 356 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 356 A C 1.792 179.361 177.584 -0.025 0.000 1.181 356 A CA 1.826 53.829 52.037 -0.057 0.000 0.627 356 A CB -0.915 17.971 19.000 -0.190 0.000 0.818 356 A HN 0.373 nan 8.150 nan 0.000 0.445 357 Y N -0.826 119.528 120.300 0.089 0.000 2.181 357 Y HA -0.122 4.428 4.550 -0.000 0.000 0.288 357 Y C 2.227 178.178 175.900 0.084 0.000 1.146 357 Y CA 0.969 59.139 58.100 0.116 0.000 1.164 357 Y CB -0.866 37.756 38.460 0.269 0.000 0.982 357 Y HN 0.329 nan 8.280 nan 0.000 0.515 358 L N 0.682 121.981 121.223 0.127 0.000 1.989 358 L HA -0.243 4.097 4.340 -0.000 0.000 0.211 358 L C 1.850 178.627 176.870 -0.156 0.000 1.071 358 L CA 1.934 56.581 54.840 -0.321 0.000 0.749 358 L CB -0.936 40.556 42.059 -0.944 0.000 0.890 358 L HN 0.131 nan 8.230 nan 0.000 0.431 359 N N -0.545 118.084 118.700 -0.119 0.000 2.166 359 N HA -0.230 4.510 4.740 -0.000 0.000 0.186 359 N C 1.805 177.225 175.510 -0.151 0.000 1.019 359 N CA 1.523 54.502 53.050 -0.119 0.000 0.856 359 N CB -0.260 38.175 38.487 -0.086 0.000 0.993 359 N HN 0.631 nan 8.380 nan 0.000 0.426 360 Q N -0.879 118.788 119.800 -0.221 0.000 2.163 360 Q HA 0.035 4.375 4.340 -0.000 0.000 0.198 360 Q C 0.637 176.304 176.000 -0.555 0.000 0.954 360 Q CA 0.950 56.476 55.803 -0.461 0.000 0.851 360 Q CB 0.159 28.464 28.738 -0.722 0.000 0.928 360 Q HN 0.234 nan 8.270 nan 0.000 0.459 361 F N -0.691 119.220 119.950 -0.066 0.000 2.724 361 F HA 0.394 4.921 4.527 -0.000 0.000 0.306 361 F C 0.915 176.719 175.800 0.006 0.000 1.100 361 F CA 0.574 58.539 58.000 -0.059 0.000 1.255 361 F CB 1.026 39.914 39.000 -0.187 0.000 1.072 361 F HN 0.148 nan 8.300 nan 0.000 0.589 362 G N 0.298 109.178 108.800 0.134 0.000 2.746 362 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.685 362 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.685 362 G C 0.483 175.488 174.900 0.175 0.000 1.350 362 G CA -0.587 44.573 45.100 0.100 0.000 0.837 362 G HN -0.077 nan 8.290 nan 0.000 0.564 363 V N 0.301 120.294 119.914 0.131 0.000 2.343 363 V HA -0.149 3.971 4.120 -0.000 0.000 0.247 363 V C 2.615 178.876 176.094 0.278 0.000 1.051 363 V CA 2.984 65.413 62.300 0.215 0.000 1.036 363 V CB -0.655 31.246 31.823 0.131 0.000 0.654 363 V HN 0.941 nan 8.190 nan 0.000 0.451 364 D N 0.429 120.945 120.400 0.193 0.000 2.087 364 D HA -0.198 4.442 4.640 -0.000 0.000 0.192 364 D C 2.207 178.621 176.300 0.191 0.000 0.993 364 D CA 1.678 55.776 54.000 0.162 0.000 0.828 364 D CB -0.168 40.699 40.800 0.112 0.000 0.968 364 D HN 0.365 nan 8.370 nan 0.000 0.448 365 K N -0.939 119.597 120.400 0.226 0.000 2.147 365 K HA -0.132 4.188 4.320 -0.000 0.000 0.205 365 K C 2.116 178.957 176.600 0.401 0.000 1.049 365 K CA 0.847 57.288 56.287 0.257 0.000 0.936 365 K CB -0.314 32.346 32.500 0.266 0.000 0.722 365 K HN 0.284 nan 8.250 nan 0.000 0.446 366 W N 2.349 123.789 121.300 0.233 0.000 2.338 366 W HA -0.202 4.458 4.660 -0.000 0.000 0.304 366 W C 1.926 178.542 176.519 0.162 0.000 1.212 366 W CA 1.797 59.294 57.345 0.254 0.000 1.264 366 W CB -0.022 29.558 29.460 0.200 0.000 1.142 366 W HN 0.020 nan 8.180 nan 0.000 0.512 367 M N -1.685 118.012 119.600 0.162 0.000 2.534 367 M HA 0.225 4.705 4.480 -0.000 0.000 0.263 367 M C 0.734 177.022 176.300 -0.021 0.000 1.152 367 M CA 1.156 56.425 55.300 -0.053 0.000 1.145 367 M CB -0.386 32.231 32.600 0.028 0.000 1.333 367 M HN -0.192 nan 8.290 nan 0.000 0.477 368 N N 1.101 119.814 118.700 0.023 0.000 2.205 368 N HA 0.124 4.864 4.740 -0.000 0.000 0.201 368 N C 0.113 175.581 175.510 -0.070 0.000 1.128 368 N CA 0.355 53.398 53.050 -0.013 0.000 0.867 368 N CB 0.594 39.090 38.487 0.016 0.000 0.996 368 N HN 0.566 nan 8.380 nan 0.000 0.503 369 E N -0.376 119.757 120.200 -0.111 0.000 2.693 369 E HA 0.237 4.587 4.350 -0.000 0.000 0.214 369 E C 0.390 176.694 176.600 -0.494 0.000 0.990 369 E CA -0.224 56.013 56.400 -0.271 0.000 1.047 369 E CB 0.715 30.259 29.700 -0.260 0.000 1.039 369 E HN 0.246 nan 8.360 nan 0.000 0.475 370 G N 0.982 109.579 108.800 -0.338 0.000 2.179 370 G HA2 -0.369 3.590 3.960 -0.000 0.000 0.260 370 G HA3 -0.369 3.590 3.960 -0.000 0.000 0.260 370 G C 0.627 175.322 174.900 -0.341 0.000 0.977 370 G CA 0.568 45.466 45.100 -0.337 0.000 0.641 370 G HN 0.330 nan 8.290 nan 0.000 0.533 371 Y N -0.288 119.859 120.300 -0.254 0.000 2.224 371 Y HA 0.052 4.602 4.550 -0.000 0.000 0.289 371 Y C 3.023 178.790 175.900 -0.222 0.000 1.146 371 Y CA 1.985 59.924 58.100 -0.268 0.000 1.182 371 Y CB -0.490 37.883 38.460 -0.146 0.000 0.983 371 Y HN 0.409 nan 8.280 nan 0.000 0.524 372 M N -0.623 118.644 119.600 -0.555 0.000 2.080 372 M HA -0.278 4.202 4.480 -0.000 0.000 0.260 372 M C 2.025 177.979 176.300 -0.577 0.000 1.068 372 M CA 1.942 56.653 55.300 -0.982 0.000 1.109 372 M CB -0.344 31.203 32.600 -1.755 0.000 1.342 372 M HN 0.358 nan 8.290 nan 0.000 0.405 373 H N 0.064 118.800 119.070 -0.557 0.000 2.422 373 H HA -0.128 4.428 4.556 -0.000 0.000 0.298 373 H C 1.739 177.065 175.328 -0.004 0.000 1.098 373 H CA 1.569 57.382 56.048 -0.392 0.000 1.315 373 H CB -0.191 29.407 29.762 -0.272 0.000 1.382 373 H HN 0.518 nan 8.280 nan 0.000 0.523 374 K N 0.421 120.848 120.400 0.045 0.000 2.305 374 K HA -0.064 4.256 4.320 -0.000 0.000 0.199 374 K C 1.795 178.223 176.600 -0.287 0.000 1.047 374 K CA 1.119 57.352 56.287 -0.090 0.000 0.976 374 K CB 0.292 32.792 32.500 0.000 0.000 0.765 374 K HN 0.560 nan 8.250 nan 0.000 0.474 375 E N -0.498 119.745 120.200 0.072 0.000 2.539 375 E HA 0.117 4.467 4.350 -0.000 0.000 0.215 375 E C 0.011 176.829 176.600 0.363 0.000 0.965 375 E CA -0.236 56.212 56.400 0.079 0.000 1.019 375 E CB 0.290 30.094 29.700 0.174 0.000 1.059 375 E HN 0.102 nan 8.360 nan 0.000 0.496 376 N N 0.946 119.933 118.700 0.479 0.000 2.459 376 N HA 0.310 5.050 4.740 -0.000 0.000 0.288 376 N C -0.767 175.116 175.510 0.623 0.000 1.186 376 N CA -0.798 52.546 53.050 0.489 0.000 0.917 376 N CB 1.475 40.204 38.487 0.403 0.000 1.219 376 N HN -0.023 nan 8.380 nan 0.000 0.525 377 I N 2.463 123.233 120.570 0.332 0.000 2.315 377 I HA 0.178 4.348 4.170 -0.000 0.000 0.291 377 I C -0.048 176.024 176.117 -0.075 0.000 1.006 377 I CA -0.486 60.836 61.300 0.036 0.000 1.265 377 I CB 0.746 38.706 38.000 -0.067 0.000 1.387 377 I HN 0.362 nan 8.210 nan 0.000 0.475 378 L N 7.057 128.109 121.223 -0.284 0.000 2.313 378 L HA 0.447 4.787 4.340 -0.000 0.000 0.282 378 L C 0.166 176.857 176.870 -0.298 0.000 1.092 378 L CA 0.970 55.471 54.840 -0.566 0.000 0.831 378 L CB 0.918 42.611 42.059 -0.610 0.000 1.159 378 L HN 0.790 nan 8.230 nan 0.000 0.442 379 T N 1.851 116.284 114.554 -0.200 0.000 2.754 379 T HA 0.518 4.868 4.350 -0.000 0.000 0.296 379 T C -0.730 173.987 174.700 0.028 0.000 1.205 379 T CA -0.004 62.041 62.100 -0.091 0.000 1.009 379 T CB 1.106 69.897 68.868 -0.128 0.000 1.368 379 T HN 0.752 nan 8.240 nan 0.000 0.509 380 T N 1.216 115.738 114.554 -0.054 0.000 2.916 380 T HA 0.648 4.998 4.350 -0.000 0.000 0.303 380 T C 0.243 174.846 174.700 -0.162 0.000 1.025 380 T CA -0.490 61.486 62.100 -0.206 0.000 1.142 380 T CB 0.537 69.054 68.868 -0.585 0.000 0.947 380 T HN 0.842 nan 8.240 nan 0.000 0.544 381 A N 2.546 125.302 122.820 -0.107 0.000 2.299 381 A HA 0.596 4.916 4.320 -0.000 0.000 0.332 381 A C 0.977 178.562 177.584 0.003 0.000 1.131 381 A CA -1.032 50.973 52.037 -0.053 0.000 0.844 381 A CB 0.745 19.716 19.000 -0.048 0.000 1.251 381 A HN 0.788 nan 8.150 nan 0.000 0.486 382 N N 0.271 118.964 118.700 -0.012 0.000 2.485 382 N HA -0.069 4.671 4.740 -0.000 0.000 0.199 382 N C 0.339 175.836 175.510 -0.023 0.000 1.236 382 N CA 0.833 53.882 53.050 -0.002 0.000 0.852 382 N CB -0.218 38.264 38.487 -0.009 0.000 1.018 382 N HN 0.629 nan 8.380 nan 0.000 0.457 383 N N -1.546 117.125 118.700 -0.049 0.000 2.200 383 N HA 0.197 4.937 4.740 -0.000 0.000 0.224 383 N C 0.965 176.377 175.510 -0.163 0.000 1.179 383 N CA 0.312 53.313 53.050 -0.082 0.000 0.877 383 N CB 0.024 38.473 38.487 -0.064 0.000 1.072 383 N HN 0.021 nan 8.380 nan 0.000 0.519 384 G N -0.001 108.654 108.800 -0.241 0.000 2.179 384 G HA2 -0.334 3.625 3.960 -0.000 0.000 0.260 384 G HA3 -0.334 3.625 3.960 -0.000 0.000 0.260 384 G C 0.392 174.820 174.900 -0.788 0.000 0.977 384 G CA 0.592 45.316 45.100 -0.626 0.000 0.641 384 G HN 0.520 nan 8.290 nan 0.000 0.533 385 R N -1.667 118.547 120.500 -0.477 0.000 3.237 385 R HA 0.756 5.096 4.340 -0.000 0.000 0.193 385 R C -0.295 175.482 176.300 -0.873 0.000 1.551 385 R CA -0.643 55.087 56.100 -0.617 0.000 0.855 385 R CB 0.486 30.667 30.300 -0.198 0.000 2.062 385 R HN 0.207 nan 8.270 nan 0.000 0.507 386 Y N -0.612 119.714 120.300 0.044 0.000 2.634 386 Y HA 0.683 5.233 4.550 -0.000 0.000 0.340 386 Y C -0.408 175.464 175.900 -0.047 0.000 1.058 386 Y CA -0.979 57.111 58.100 -0.016 0.000 1.081 386 Y CB 1.792 40.209 38.460 -0.072 0.000 1.295 386 Y HN 0.287 nan 8.280 nan 0.000 0.487 387 I N -0.058 120.538 120.570 0.043 0.000 2.908 387 I HA 0.375 4.545 4.170 -0.000 0.000 0.300 387 I C -2.018 174.032 176.117 -0.111 0.000 1.385 387 I CA -0.845 60.461 61.300 0.011 0.000 1.004 387 I CB 2.041 40.062 38.000 0.035 0.000 1.309 387 I HN 0.576 nan 8.210 nan 0.000 0.449 388 Y N 5.474 125.801 120.300 0.045 0.000 2.320 388 Y HA 0.551 5.101 4.550 -0.000 0.000 0.334 388 Y C 0.191 176.160 175.900 0.114 0.000 1.055 388 Y CA -0.070 58.057 58.100 0.045 0.000 1.143 388 Y CB 1.247 39.690 38.460 -0.028 0.000 1.193 388 Y HN 0.418 nan 8.280 nan 0.000 0.477 389 Q N 1.502 121.451 119.800 0.248 0.000 2.693 389 Q HA 0.881 5.221 4.340 -0.000 0.000 0.306 389 Q C -1.467 174.649 176.000 0.193 0.000 0.969 389 Q CA -1.258 54.687 55.803 0.236 0.000 0.757 389 Q CB 2.651 31.466 28.738 0.129 0.000 1.494 389 Q HN 0.658 nan 8.270 nan 0.000 0.459 390 A N -0.705 122.201 122.820 0.144 0.000 2.574 390 A HA 0.942 5.262 4.320 -0.000 0.000 0.297 390 A C -0.767 176.751 177.584 -0.110 0.000 1.062 390 A CA 0.076 52.124 52.037 0.019 0.000 0.686 390 A CB 2.134 20.983 19.000 -0.252 0.000 1.285 390 A HN 0.893 nan 8.150 nan 0.000 0.403 391 G N -0.797 107.956 108.800 -0.078 0.000 2.350 391 G HA2 0.502 4.462 3.960 -0.000 0.000 0.305 391 G HA3 0.502 4.462 3.960 -0.000 0.000 0.305 391 G C 0.370 175.363 174.900 0.154 0.000 1.479 391 G CA 0.777 45.762 45.100 -0.192 0.000 0.949 391 G HN 1.852 nan 8.290 nan 0.000 0.651 392 T N -1.798 112.888 114.554 0.221 0.000 2.929 392 T HA -0.094 4.256 4.350 -0.000 0.000 0.271 392 T C 2.601 177.379 174.700 0.131 0.000 1.085 392 T CA 2.475 64.703 62.100 0.213 0.000 1.125 392 T CB -0.349 68.641 68.868 0.204 0.000 0.874 392 T HN 1.704 nan 8.240 nan 0.000 0.494 393 S N 1.352 117.125 115.700 0.122 0.000 2.474 393 S HA 0.106 4.576 4.470 -0.000 0.000 0.235 393 S C 1.848 176.477 174.600 0.049 0.000 0.997 393 S CA 0.462 58.740 58.200 0.129 0.000 0.949 393 S CB -0.730 62.649 63.200 0.297 0.000 0.766 393 S HN 0.591 nan 8.310 nan 0.000 0.517 394 L N 0.030 121.276 121.223 0.038 0.000 2.513 394 L HA 0.358 4.698 4.340 -0.000 0.000 0.222 394 L C 2.802 179.675 176.870 0.005 0.000 1.096 394 L CA 0.636 55.470 54.840 -0.010 0.000 0.857 394 L CB -0.455 41.592 42.059 -0.019 0.000 1.026 394 L HN 0.431 nan 8.230 nan 0.000 0.469 395 A N 0.073 122.924 122.820 0.051 0.000 1.903 395 A HA -0.087 4.232 4.320 -0.000 0.000 0.213 395 A C 2.297 179.905 177.584 0.040 0.000 1.185 395 A CA 1.660 53.728 52.037 0.051 0.000 0.628 395 A CB -0.648 18.405 19.000 0.088 0.000 0.830 395 A HN 0.256 nan 8.150 nan 0.000 0.446 396 T N 1.224 115.806 114.554 0.047 0.000 2.699 396 T HA -0.098 4.252 4.350 -0.000 0.000 0.268 396 T C -0.424 174.293 174.700 0.030 0.000 1.036 396 T CA 1.787 63.912 62.100 0.042 0.000 1.147 396 T CB -1.132 67.765 68.868 0.049 0.000 0.862 396 T HN 0.464 nan 8.240 nan 0.000 0.446 397 P HA -0.025 nan 4.420 nan 0.000 0.223 397 P C 1.283 178.585 177.300 0.003 0.000 1.151 397 P CA 0.988 64.088 63.100 -0.000 0.000 0.787 397 P CB -0.031 31.647 31.700 -0.036 0.000 0.788 398 K N -0.048 120.355 120.400 0.005 0.000 2.057 398 K HA -0.054 4.266 4.320 -0.000 0.000 0.207 398 K C 2.127 178.743 176.600 0.027 0.000 1.049 398 K CA 1.103 57.397 56.287 0.013 0.000 0.931 398 K CB -1.194 31.312 32.500 0.011 0.000 0.714 398 K HN 0.108 nan 8.250 nan 0.000 0.440 399 V N 1.589 121.523 119.914 0.034 0.000 2.358 399 V HA -0.191 3.928 4.120 -0.000 0.000 0.246 399 V C 2.371 178.486 176.094 0.035 0.000 1.047 399 V CA 1.691 64.017 62.300 0.043 0.000 1.035 399 V CB -0.444 31.413 31.823 0.056 0.000 0.658 399 V HN 0.249 nan 8.190 nan 0.000 0.452 400 S N 0.741 116.461 115.700 0.033 0.000 2.359 400 S HA -0.155 4.314 4.470 -0.000 0.000 0.224 400 S C 2.095 176.716 174.600 0.034 0.000 1.035 400 S CA 1.541 59.762 58.200 0.035 0.000 1.018 400 S CB -0.780 62.444 63.200 0.039 0.000 0.876 400 S HN 0.692 nan 8.310 nan 0.000 0.448 401 G N 1.281 110.100 108.800 0.032 0.000 2.418 401 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.217 401 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.217 401 G C 1.584 176.502 174.900 0.030 0.000 1.158 401 G CA 0.916 46.037 45.100 0.035 0.000 0.771 401 G HN 0.576 nan 8.290 nan 0.000 0.545 402 A N 0.654 123.489 122.820 0.026 0.000 1.908 402 A HA 0.015 4.335 4.320 -0.000 0.000 0.218 402 A C 2.439 180.035 177.584 0.020 0.000 1.181 402 A CA 1.430 53.480 52.037 0.020 0.000 0.627 402 A CB -0.474 18.542 19.000 0.027 0.000 0.818 402 A HN 0.362 nan 8.150 nan 0.000 0.445 403 L N -0.978 120.256 121.223 0.018 0.000 2.083 403 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 403 L C 3.058 179.938 176.870 0.017 0.000 1.083 403 L CA 0.952 55.797 54.840 0.010 0.000 0.752 403 L CB -0.434 41.624 42.059 -0.001 0.000 0.899 403 L HN 0.457 nan 8.230 nan 0.000 0.433 404 A N -0.040 122.794 122.820 0.023 0.000 1.930 404 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 404 A C 2.222 179.813 177.584 0.011 0.000 1.175 404 A CA 1.177 53.229 52.037 0.025 0.000 0.627 404 A CB -0.557 18.467 19.000 0.040 0.000 0.815 404 A HN 0.347 nan 8.150 nan 0.000 0.443 405 L N -0.611 120.615 121.223 0.005 0.000 2.046 405 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 405 L C 2.474 179.318 176.870 -0.044 0.000 1.077 405 L CA 1.249 56.074 54.840 -0.025 0.000 0.747 405 L CB -0.561 41.482 42.059 -0.027 0.000 0.896 405 L HN 0.369 nan 8.230 nan 0.000 0.432 406 I N -0.105 120.475 120.570 0.017 0.000 2.179 406 I HA -0.317 3.853 4.170 -0.000 0.000 0.242 406 I C 2.456 178.627 176.117 0.089 0.000 1.088 406 I CA 1.510 62.875 61.300 0.109 0.000 1.357 406 I CB -0.226 37.846 38.000 0.120 0.000 1.051 406 I HN 0.152 nan 8.210 nan 0.000 0.409 407 I N 0.734 121.328 120.570 0.039 0.000 2.163 407 I HA -0.332 3.838 4.170 -0.000 0.000 0.243 407 I C 2.097 178.198 176.117 -0.027 0.000 1.085 407 I CA 1.526 62.843 61.300 0.028 0.000 1.347 407 I CB -0.544 37.470 38.000 0.023 0.000 1.044 407 I HN 0.265 nan 8.210 nan 0.000 0.408 408 D N 0.625 120.989 120.400 -0.060 0.000 2.117 408 D HA -0.186 4.454 4.640 -0.000 0.000 0.198 408 D C 2.061 178.166 176.300 -0.325 0.000 0.982 408 D CA 1.145 55.079 54.000 -0.109 0.000 0.828 408 D CB -0.204 40.566 40.800 -0.050 0.000 0.967 408 D HN 0.140 nan 8.370 nan 0.000 0.464 409 K N 0.125 120.298 120.400 -0.379 0.000 2.057 409 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 409 K C 1.242 177.287 176.600 -0.926 0.000 1.049 409 K CA 1.183 57.065 56.287 -0.676 0.000 0.931 409 K CB -0.332 31.665 32.500 -0.839 0.000 0.714 409 K HN 0.237 nan 8.250 nan 0.000 0.440 410 Y N -0.186 119.928 120.300 -0.310 0.000 2.524 410 Y HA 0.221 4.770 4.550 -0.000 0.000 0.266 410 Y C -0.451 175.369 175.900 -0.133 0.000 1.180 410 Y CA -0.337 57.632 58.100 -0.219 0.000 1.244 410 Y CB 0.110 38.511 38.460 -0.098 0.000 1.125 410 Y HN 0.119 nan 8.280 nan 0.000 0.524 411 H N -0.120 118.994 119.070 0.073 0.000 2.672 411 H HA -0.168 4.388 4.556 -0.000 0.000 0.325 411 H C 0.161 175.530 175.328 0.069 0.000 1.158 411 H CA 0.739 56.816 56.048 0.050 0.000 1.134 411 H CB -1.664 28.118 29.762 0.033 0.000 1.553 411 H HN 0.491 nan 8.280 nan 0.000 0.419 412 L N 0.279 121.582 121.223 0.133 0.000 2.872 412 L HA 0.060 4.400 4.340 -0.000 0.000 0.245 412 L C 1.639 178.550 176.870 0.068 0.000 1.211 412 L CA -0.080 54.831 54.840 0.118 0.000 1.013 412 L CB 0.256 42.380 42.059 0.109 0.000 1.326 412 L HN 0.097 nan 8.230 nan 0.000 0.525 413 E N 0.977 121.206 120.200 0.048 0.000 2.130 413 E HA -0.240 4.110 4.350 -0.000 0.000 0.196 413 E C 1.679 178.249 176.600 -0.049 0.000 0.998 413 E CA 1.452 57.855 56.400 0.006 0.000 0.806 413 E CB -0.068 29.636 29.700 0.006 0.000 0.738 413 E HN 0.378 nan 8.360 nan 0.000 0.459 414 K N -0.544 119.794 120.400 -0.104 0.000 2.418 414 K HA 0.038 4.358 4.320 -0.000 0.000 0.195 414 K C 0.076 176.375 176.600 -0.500 0.000 1.035 414 K CA 0.476 56.591 56.287 -0.286 0.000 1.003 414 K CB 0.359 32.658 32.500 -0.334 0.000 0.793 414 K HN 0.183 nan 8.250 nan 0.000 0.494 415 H N -0.327 118.747 119.070 0.006 0.000 2.380 415 H HA 0.164 4.720 4.556 -0.000 0.000 0.231 415 H C -2.259 173.064 175.328 -0.008 0.000 1.415 415 H CA -2.051 53.996 56.048 -0.001 0.000 1.433 415 H CB 1.139 30.901 29.762 0.001 0.000 1.544 415 H HN -0.058 nan 8.280 nan 0.000 0.503 416 P HA -0.178 nan 4.420 nan 0.000 0.216 416 P C 1.537 178.843 177.300 0.010 0.000 1.153 416 P CA 1.297 64.412 63.100 0.025 0.000 0.858 416 P CB 0.523 32.226 31.700 0.005 0.000 0.789 417 D N -0.486 119.927 120.400 0.022 0.000 2.221 417 D HA -0.166 4.473 4.640 -0.000 0.000 0.204 417 D C 1.670 177.949 176.300 -0.035 0.000 0.982 417 D CA 1.159 55.152 54.000 -0.011 0.000 0.857 417 D CB -0.275 40.531 40.800 0.009 0.000 0.934 417 D HN 0.086 nan 8.370 nan 0.000 0.475 418 K N -0.198 120.200 120.400 -0.004 0.000 2.097 418 K HA -0.034 4.286 4.320 -0.000 0.000 0.205 418 K C 2.137 178.703 176.600 -0.056 0.000 1.050 418 K CA 0.992 57.262 56.287 -0.028 0.000 0.938 418 K CB -0.090 32.410 32.500 -0.001 0.000 0.718 418 K HN 0.116 nan 8.250 nan 0.000 0.442 419 A N 1.609 124.406 122.820 -0.038 0.000 1.902 419 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 419 A C 2.108 179.610 177.584 -0.137 0.000 1.181 419 A CA 1.228 53.234 52.037 -0.051 0.000 0.623 419 A CB -0.545 18.446 19.000 -0.016 0.000 0.818 419 A HN 0.156 nan 8.150 nan 0.000 0.443 420 I N -0.430 120.020 120.570 -0.200 0.000 2.179 420 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 420 I C 2.487 178.257 176.117 -0.579 0.000 1.088 420 I CA 1.312 62.354 61.300 -0.429 0.000 1.357 420 I CB -0.372 37.400 38.000 -0.379 0.000 1.051 420 I HN 0.284 nan 8.210 nan 0.000 0.409 421 E N 0.693 120.706 120.200 -0.311 0.000 2.077 421 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 421 E C 2.228 178.748 176.600 -0.133 0.000 0.989 421 E CA 1.083 57.365 56.400 -0.196 0.000 0.800 421 E CB -0.405 29.247 29.700 -0.081 0.000 0.746 421 E HN 0.476 nan 8.360 nan 0.000 0.452 422 L N 0.612 121.772 121.223 -0.105 0.000 2.046 422 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 422 L C 2.486 179.340 176.870 -0.026 0.000 1.077 422 L CA 0.826 55.648 54.840 -0.031 0.000 0.747 422 L CB -0.181 41.801 42.059 -0.128 0.000 0.896 422 L HN 0.120 nan 8.230 nan 0.000 0.432 423 L N -1.060 120.100 121.223 -0.105 0.000 1.989 423 L HA -0.270 4.070 4.340 -0.000 0.000 0.211 423 L C 2.311 179.192 176.870 0.017 0.000 1.071 423 L CA 1.944 56.745 54.840 -0.064 0.000 0.749 423 L CB -0.763 41.211 42.059 -0.143 0.000 0.890 423 L HN 0.224 nan 8.230 nan 0.000 0.431 424 Y N -0.383 119.823 120.300 -0.156 0.000 2.200 424 Y HA -0.132 4.418 4.550 -0.000 0.000 0.290 424 Y C 2.661 178.409 175.900 -0.254 0.000 1.137 424 Y CA 1.001 58.908 58.100 -0.322 0.000 1.163 424 Y CB -0.869 37.108 38.460 -0.805 0.000 0.988 424 Y HN 0.350 nan 8.280 nan 0.000 0.518 425 Q N -1.360 118.381 119.800 -0.099 0.000 2.302 425 Q HA -0.017 4.323 4.340 -0.000 0.000 0.202 425 Q C 1.079 176.751 176.000 -0.546 0.000 0.936 425 Q CA 1.140 56.759 55.803 -0.306 0.000 0.886 425 Q CB 0.043 28.542 28.738 -0.398 0.000 0.986 425 Q HN 0.652 nan 8.270 nan 0.000 0.487 426 H N -2.070 116.996 119.070 -0.007 0.000 3.233 426 H HA 0.311 4.866 4.556 -0.000 0.000 0.263 426 H C 0.741 176.073 175.328 0.006 0.000 1.168 426 H CA 0.522 56.562 56.048 -0.013 0.000 1.159 426 H CB 0.949 30.672 29.762 -0.065 0.000 1.593 426 H HN 0.179 nan 8.280 nan 0.000 0.580 427 G N 1.723 110.581 108.800 0.096 0.000 3.805 427 G HA2 0.154 4.114 3.960 -0.000 0.000 0.290 427 G HA3 0.154 4.114 3.960 -0.000 0.000 0.290 427 G C 0.202 175.158 174.900 0.093 0.000 1.077 427 G CA 0.067 45.220 45.100 0.088 0.000 0.852 427 G HN 0.254 nan 8.290 nan 0.000 0.531 428 T N -2.384 112.224 114.554 0.091 0.000 2.903 428 T HA 0.626 4.976 4.350 -0.000 0.000 0.299 428 T C -0.450 174.297 174.700 0.078 0.000 1.093 428 T CA -0.548 61.608 62.100 0.094 0.000 1.002 428 T CB 1.922 70.858 68.868 0.113 0.000 1.127 428 T HN 0.363 nan 8.240 nan 0.000 0.488 429 S N 1.082 116.823 115.700 0.068 0.000 2.498 429 S HA 0.423 4.893 4.470 -0.000 0.000 0.324 429 S C 0.519 175.131 174.600 0.019 0.000 1.071 429 S CA -0.954 57.274 58.200 0.047 0.000 1.113 429 S CB 1.286 64.514 63.200 0.048 0.000 0.976 429 S HN 0.805 nan 8.310 nan 0.000 0.462 430 K N 2.725 123.130 120.400 0.008 0.000 2.116 430 K HA 0.032 4.352 4.320 -0.000 0.000 0.203 430 K C 0.400 176.942 176.600 -0.096 0.000 1.052 430 K CA 0.632 56.903 56.287 -0.027 0.000 0.952 430 K CB -0.236 32.270 32.500 0.010 0.000 0.729 430 K HN 0.727 nan 8.250 nan 0.000 0.446 431 N N 0.070 118.729 118.700 -0.067 0.000 1.243 431 N HA -0.224 4.516 4.740 -0.000 0.000 0.121 431 N C -0.236 175.221 175.510 -0.088 0.000 0.850 431 N CA 1.418 54.416 53.050 -0.087 0.000 0.883 431 N CB -1.108 37.295 38.487 -0.141 0.000 1.027 431 N HN 0.131 nan 8.380 nan 0.000 0.616 432 N N 0.895 119.528 118.700 -0.111 0.000 2.238 432 N HA 0.056 4.796 4.740 -0.000 0.000 0.222 432 N C -0.676 174.758 175.510 -0.127 0.000 1.133 432 N CA 0.040 53.037 53.050 -0.087 0.000 0.854 432 N CB 0.231 38.679 38.487 -0.064 0.000 1.041 432 N HN 0.246 nan 8.380 nan 0.000 0.510 433 K N 2.419 122.675 120.400 -0.241 0.000 2.451 433 K HA 0.150 4.470 4.320 -0.000 0.000 0.280 433 K C -2.074 174.445 176.600 -0.135 0.000 1.020 433 K CA -1.354 54.702 56.287 -0.386 0.000 1.008 433 K CB 0.046 31.914 32.500 -1.053 0.000 0.917 433 K HN 0.122 nan 8.250 nan 0.000 0.478 434 P HA -0.011 nan 4.420 nan 0.000 0.267 434 P C 0.635 178.047 177.300 0.187 0.000 1.205 434 P CA -0.158 63.009 63.100 0.112 0.000 0.765 434 P CB 0.379 32.146 31.700 0.113 0.000 0.828 435 F N 3.369 123.341 119.950 0.036 0.000 2.202 435 F HA -0.250 4.277 4.527 -0.000 0.000 0.301 435 F C 2.369 178.198 175.800 0.048 0.000 1.082 435 F CA 2.347 60.350 58.000 0.005 0.000 1.313 435 F CB -0.338 38.623 39.000 -0.065 0.000 1.024 435 F HN 0.347 nan 8.300 nan 0.000 0.495 436 S N -0.004 115.856 115.700 0.267 0.000 2.442 436 S HA -0.164 4.306 4.470 -0.000 0.000 0.236 436 S C 1.843 176.571 174.600 0.213 0.000 1.007 436 S CA 1.083 59.428 58.200 0.242 0.000 0.965 436 S CB -0.465 62.879 63.200 0.240 0.000 0.773 436 S HN 0.546 nan 8.310 nan 0.000 0.504 437 R N -1.151 119.409 120.500 0.099 0.000 2.287 437 R HA 0.265 4.605 4.340 -0.000 0.000 0.197 437 R C 0.800 176.914 176.300 -0.310 0.000 0.900 437 R CA 0.484 56.510 56.100 -0.123 0.000 1.052 437 R CB -0.018 30.047 30.300 -0.392 0.000 1.117 437 R HN 0.531 nan 8.270 nan 0.000 0.568 438 Y N 0.349 120.557 120.300 -0.154 0.000 2.500 438 Y HA 0.291 4.841 4.550 -0.000 0.000 0.246 438 Y C 1.465 177.161 175.900 -0.339 0.000 1.146 438 Y CA 0.094 58.084 58.100 -0.182 0.000 1.230 438 Y CB 1.042 39.418 38.460 -0.140 0.000 1.214 438 Y HN 0.231 nan 8.280 nan 0.000 0.526 439 G N 1.160 109.651 108.800 -0.515 0.000 2.583 439 G HA2 -0.426 3.533 3.960 -0.000 0.000 0.292 439 G HA3 -0.426 3.533 3.960 -0.000 0.000 0.292 439 G C 0.316 174.502 174.900 -1.191 0.000 1.203 439 G CA 0.879 45.243 45.100 -1.228 0.000 0.987 439 G HN 0.549 nan 8.290 nan 0.000 0.554 440 H N 2.129 120.832 119.070 -0.611 0.000 2.563 440 H HA 0.424 4.980 4.556 -0.000 0.000 0.272 440 H C 1.503 176.790 175.328 -0.068 0.000 1.005 440 H CA 1.952 57.889 56.048 -0.184 0.000 1.171 440 H CB -0.172 29.520 29.762 -0.116 0.000 1.351 440 H HN 1.674 nan 8.280 nan 0.000 0.602 441 G N 0.032 108.835 108.800 0.006 0.000 2.384 441 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.668 441 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.668 441 G C -1.169 173.789 174.900 0.098 0.000 1.280 441 G CA -0.809 44.324 45.100 0.054 0.000 0.992 441 G HN 0.272 nan 8.290 nan 0.000 0.512 442 E N -0.378 119.881 120.200 0.097 0.000 2.289 442 E HA 0.440 4.790 4.350 -0.000 0.000 0.278 442 E C 0.566 177.224 176.600 0.097 0.000 1.032 442 E CA -0.822 55.646 56.400 0.113 0.000 0.854 442 E CB 0.908 30.676 29.700 0.112 0.000 1.046 442 E HN 0.765 nan 8.360 nan 0.000 0.409 443 L N 4.720 126.002 121.223 0.097 0.000 2.615 443 L HA -0.046 4.294 4.340 -0.000 0.000 0.284 443 L C -0.599 176.322 176.870 0.086 0.000 1.237 443 L CA 1.219 56.113 54.840 0.090 0.000 0.905 443 L CB 0.421 42.526 42.059 0.077 0.000 1.149 443 L HN 0.511 nan 8.230 nan 0.000 0.499 444 D N 3.731 124.184 120.400 0.088 0.000 2.336 444 D HA 0.161 4.801 4.640 -0.000 0.000 0.248 444 D C 0.661 177.018 176.300 0.095 0.000 1.326 444 D CA -0.350 53.711 54.000 0.101 0.000 0.973 444 D CB 1.190 42.059 40.800 0.114 0.000 1.255 444 D HN 0.340 nan 8.370 nan 0.000 0.558 445 V N 3.475 123.434 119.914 0.075 0.000 2.407 445 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 445 V C 2.039 178.157 176.094 0.041 0.000 1.055 445 V CA 1.438 63.760 62.300 0.036 0.000 1.049 445 V CB -0.809 31.002 31.823 -0.020 0.000 0.662 445 V HN 0.621 nan 8.190 nan 0.000 0.455 446 Y N 1.403 121.689 120.300 -0.023 0.000 2.128 446 Y HA -0.280 4.269 4.550 -0.000 0.000 0.284 446 Y C 2.529 178.440 175.900 0.018 0.000 1.154 446 Y CA 1.997 60.088 58.100 -0.015 0.000 1.149 446 Y CB -0.207 38.250 38.460 -0.004 0.000 0.976 446 Y HN 0.144 nan 8.280 nan 0.000 0.505 447 K N -0.170 120.265 120.400 0.058 0.000 2.097 447 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 447 K C 2.344 178.925 176.600 -0.031 0.000 1.049 447 K CA 1.032 57.318 56.287 -0.002 0.000 0.933 447 K CB -0.401 32.166 32.500 0.112 0.000 0.717 447 K HN 0.427 nan 8.250 nan 0.000 0.442 448 A N 1.365 124.194 122.820 0.016 0.000 1.933 448 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 448 A C 1.945 179.586 177.584 0.095 0.000 1.175 448 A CA 1.246 53.318 52.037 0.059 0.000 0.628 448 A CB -0.474 18.567 19.000 0.067 0.000 0.814 448 A HN 0.185 nan 8.150 nan 0.000 0.444 449 L N -0.458 120.751 121.223 -0.023 0.000 2.591 449 L HA 0.080 4.420 4.340 -0.000 0.000 0.228 449 L C 1.000 177.807 176.870 -0.105 0.000 1.133 449 L CA 0.171 54.973 54.840 -0.063 0.000 0.880 449 L CB -0.167 41.806 42.059 -0.144 0.000 1.033 449 L HN 0.361 nan 8.230 nan 0.000 0.450 450 N N -1.097 117.511 118.700 -0.153 0.000 2.200 450 N HA 0.074 4.814 4.740 -0.000 0.000 0.224 450 N C 1.501 176.966 175.510 -0.075 0.000 1.179 450 N CA 0.151 53.090 53.050 -0.185 0.000 0.877 450 N CB 1.246 39.470 38.487 -0.439 0.000 1.072 450 N HN 0.037 nan 8.380 nan 0.000 0.519 451 V N 0.969 120.877 119.914 -0.009 0.000 2.469 451 V HA -0.179 3.941 4.120 -0.000 0.000 0.251 451 V C 2.240 178.291 176.094 -0.071 0.000 1.064 451 V CA 2.057 64.289 62.300 -0.113 0.000 1.066 451 V CB -0.416 31.216 31.823 -0.317 0.000 0.667 451 V HN 0.304 nan 8.190 nan 0.000 0.461 452 A N -0.387 122.461 122.820 0.047 0.000 2.238 452 A HA 0.073 4.393 4.320 -0.000 0.000 0.210 452 A C 1.080 178.668 177.584 0.008 0.000 1.179 452 A CA 0.093 52.153 52.037 0.038 0.000 0.827 452 A CB -0.581 18.487 19.000 0.112 0.000 0.856 452 A HN 0.623 nan 8.150 nan 0.000 0.488 453 N N 1.999 120.693 118.700 -0.010 0.000 3.050 453 N HA 0.115 4.855 4.740 -0.000 0.000 0.289 453 N C -0.773 174.732 175.510 -0.008 0.000 1.209 453 N CA -0.011 53.030 53.050 -0.015 0.000 1.154 453 N CB 0.269 38.735 38.487 -0.034 0.000 1.444 453 N HN 0.306 nan 8.380 nan 0.000 0.529 454 Q N 2.167 121.964 119.800 -0.004 0.000 2.314 454 Q HA 0.266 4.605 4.340 -0.000 0.000 0.259 454 Q C -0.192 175.812 176.000 0.006 0.000 0.951 454 Q CA -0.252 55.551 55.803 -0.000 0.000 0.909 454 Q CB 1.645 30.379 28.738 -0.007 0.000 1.236 454 Q HN 0.478 nan 8.270 nan 0.000 0.444 455 K N -0.597 119.810 120.400 0.012 0.000 2.469 455 K HA 0.810 5.130 4.320 -0.000 0.000 0.254 455 K C -0.882 175.727 176.600 0.015 0.000 0.939 455 K CA -0.955 55.340 56.287 0.014 0.000 0.812 455 K CB 1.804 34.315 32.500 0.018 0.000 1.301 455 K HN 0.394 nan 8.250 nan 0.000 0.433 456 A N 1.564 124.392 122.820 0.013 0.000 2.462 456 A HA 0.428 4.748 4.320 -0.000 0.000 0.243 456 A C -0.023 177.570 177.584 0.015 0.000 1.076 456 A CA 0.023 52.067 52.037 0.013 0.000 0.773 456 A CB -0.026 18.981 19.000 0.011 0.000 1.010 456 A HN 0.898 nan 8.150 nan 0.000 0.493 457 S N 0.000 115.709 115.700 0.015 0.000 2.498 457 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 457 S CA 0.000 58.210 58.200 0.016 0.000 1.107 457 S CB 0.000 63.212 63.200 0.020 0.000 0.593 457 S HN 0.000 nan 8.310 nan 0.000 0.517