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 3nbn_1_A DATA FIRST_RESID 12 DATA SEQUENCE PPPKRLTREA MRNYLKERGD QTVLILHAKV AQKSYGNEKR FFCPPPCVYL DATA SEQUENCE MGSGWKKKKE QMERDGCSEQ ESQPCAFIGI GNSDQEMQQL NLEGKNYCTA DATA SEQUENCE KTLYISDSDK RKHFMLSVKM FYGNSDDIGV FLSKRIKVIS KPSKKKQSLK DATA SEQUENCE NADLCIASGT KVALFNRLRS QTVSTRYLHV EGGNFHASSQ QWGAFFIHLL DATA SEQUENCE DDDESEGEEF TVRDGYIHYG QTVKLVCSVT GMALPRLIIR KVDKQTALLD DATA SEQUENCE ADDPVSQLHK CAFYLKDTER MYLCLSQERI IQFQATPCPK EPNKEMINDG DATA SEQUENCE ASWTIISTDK AEYTFYEGMG PVLAPVTPVP VVESLQLNGG GDVAMLELTG DATA SEQUENCE QNFTPNLRVW FGDVEAETMY RCGESMLCVV PDISAFREGW RWVRQPVQVP DATA SEQUENCE VTLVRNDGII YSTSLTFTYT PEP 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 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P C 0.000 177.300 177.300 -0.000 0.000 1.155 12 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 12 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 13 P HA 0.273 nan 4.420 nan 0.000 0.266 13 P C -2.423 174.879 177.300 0.003 0.000 1.195 13 P CA -0.635 62.466 63.100 0.002 0.000 0.768 13 P CB -0.315 31.387 31.700 0.003 0.000 0.838 14 P HA 0.103 nan 4.420 nan 0.000 0.271 14 P C -0.738 176.567 177.300 0.007 0.000 1.220 14 P CA 0.057 63.160 63.100 0.005 0.000 0.768 14 P CB 0.443 32.148 31.700 0.007 0.000 0.848 15 K N 4.082 124.485 120.400 0.005 0.000 2.334 15 K HA 0.313 4.633 4.320 0.000 0.000 0.265 15 K C 0.226 176.835 176.600 0.015 0.000 1.039 15 K CA -0.543 55.751 56.287 0.010 0.000 0.920 15 K CB 1.383 33.886 32.500 0.006 0.000 1.160 15 K HN 0.394 nan 8.250 nan 0.000 0.451 16 R N 1.689 122.208 120.500 0.031 0.000 2.583 16 R HA -0.014 4.326 4.340 0.000 0.000 0.274 16 R C 0.631 176.966 176.300 0.060 0.000 0.998 16 R CA -0.095 56.037 56.100 0.053 0.000 1.081 16 R CB 0.242 30.588 30.300 0.077 0.000 0.940 16 R HN 0.512 nan 8.270 nan 0.000 0.413 17 L N 2.256 123.507 121.223 0.046 0.000 2.483 17 L HA 0.020 4.360 4.340 0.000 0.000 0.275 17 L C 0.264 177.216 176.870 0.136 0.000 1.220 17 L CA 0.604 55.446 54.840 0.004 0.000 0.833 17 L CB 0.711 42.659 42.059 -0.184 0.000 1.102 17 L HN 0.760 nan 8.230 nan 0.000 0.490 18 T N 0.447 115.068 114.554 0.112 0.000 2.908 18 T HA 0.343 4.693 4.350 0.000 0.000 0.290 18 T C 0.787 175.658 174.700 0.287 0.000 1.034 18 T CA -0.837 61.383 62.100 0.201 0.000 1.010 18 T CB 1.640 70.572 68.868 0.106 0.000 1.068 18 T HN 0.660 nan 8.240 nan 0.000 0.481 19 R N 0.572 121.268 120.500 0.328 0.000 2.228 19 R HA -0.200 4.140 4.340 0.000 0.000 0.259 19 R C 1.829 178.249 176.300 0.200 0.000 1.183 19 R CA 2.042 58.320 56.100 0.297 0.000 1.002 19 R CB -0.539 29.838 30.300 0.128 0.000 0.879 19 R HN 0.820 nan 8.270 nan 0.000 0.467 20 E N -0.924 119.354 120.200 0.130 0.000 2.035 20 E HA 0.147 4.497 4.350 0.000 0.000 0.191 20 E C 1.781 178.417 176.600 0.060 0.000 0.966 20 E CA 1.383 57.831 56.400 0.080 0.000 0.823 20 E CB -0.606 29.127 29.700 0.056 0.000 0.791 20 E HN 0.220 nan 8.360 nan 0.000 0.459 21 A N 0.940 123.785 122.820 0.041 0.000 1.954 21 A HA -0.326 3.994 4.320 0.000 0.000 0.222 21 A C 2.250 179.826 177.584 -0.013 0.000 1.199 21 A CA 2.777 54.823 52.037 0.015 0.000 0.657 21 A CB -0.838 18.156 19.000 -0.011 0.000 0.823 21 A HN 0.451 nan 8.150 nan 0.000 0.463 22 M N 0.642 120.212 119.600 -0.050 0.000 2.091 22 M HA -0.190 4.290 4.480 0.000 0.000 0.259 22 M C 2.273 178.599 176.300 0.043 0.000 1.076 22 M CA 2.527 57.779 55.300 -0.080 0.000 1.111 22 M CB -0.628 31.908 32.600 -0.107 0.000 1.291 22 M HN 0.557 nan 8.290 nan 0.000 0.417 23 R N -0.266 120.282 120.500 0.080 0.000 2.211 23 R HA -0.162 4.178 4.340 0.000 0.000 0.240 23 R C 0.309 176.630 176.300 0.036 0.000 1.144 23 R CA 1.954 58.098 56.100 0.074 0.000 0.992 23 R CB -1.558 28.788 30.300 0.077 0.000 0.869 23 R HN 0.589 nan 8.270 nan 0.000 0.462 24 N N -0.328 118.391 118.700 0.031 0.000 2.455 24 N HA 0.034 4.774 4.740 0.000 0.000 0.258 24 N C -0.347 175.163 175.510 -0.001 0.000 1.158 24 N CA -0.183 52.874 53.050 0.012 0.000 0.893 24 N CB 0.392 38.895 38.487 0.028 0.000 1.173 24 N HN 0.337 nan 8.380 nan 0.000 0.503 25 Y N -0.746 119.441 120.300 -0.189 0.000 2.524 25 Y HA 0.217 4.767 4.550 0.000 0.000 0.276 25 Y C 0.919 176.663 175.900 -0.259 0.000 1.155 25 Y CA -0.126 57.752 58.100 -0.370 0.000 1.165 25 Y CB 0.246 38.369 38.460 -0.561 0.000 1.306 25 Y HN -0.058 nan 8.280 nan 0.000 0.522 26 L N 1.687 122.848 121.223 -0.104 0.000 2.551 26 L HA -0.022 4.318 4.340 0.000 0.000 0.228 26 L C 1.528 178.304 176.870 -0.157 0.000 1.153 26 L CA 1.174 55.936 54.840 -0.130 0.000 0.851 26 L CB -0.933 41.137 42.059 0.017 0.000 0.959 26 L HN 0.279 nan 8.230 nan 0.000 0.451 27 K N -0.271 120.039 120.400 -0.150 0.000 2.161 27 K HA 0.058 4.378 4.320 0.000 0.000 0.205 27 K C 1.797 178.294 176.600 -0.171 0.000 1.035 27 K CA 0.312 56.526 56.287 -0.122 0.000 0.970 27 K CB -0.139 32.321 32.500 -0.066 0.000 0.866 27 K HN 0.186 nan 8.250 nan 0.000 0.461 28 E N 1.083 121.163 120.200 -0.200 0.000 2.000 28 E HA -0.212 4.138 4.350 0.000 0.000 0.199 28 E C 0.559 176.967 176.600 -0.320 0.000 1.011 28 E CA 0.843 57.123 56.400 -0.200 0.000 0.836 28 E CB -0.286 29.338 29.700 -0.127 0.000 0.778 28 E HN 0.095 nan 8.360 nan 0.000 0.462 29 R N 0.149 120.244 120.500 -0.675 0.000 3.532 29 R HA -0.119 4.221 4.340 0.000 0.000 0.284 29 R C 0.073 176.184 176.300 -0.316 0.000 1.140 29 R CA 0.828 56.457 56.100 -0.785 0.000 0.768 29 R CB -2.320 27.685 30.300 -0.491 0.000 1.252 29 R HN 0.325 nan 8.270 nan 0.000 0.454 30 G N 0.938 109.671 108.800 -0.112 0.000 3.316 30 G HA2 0.096 4.056 3.960 0.000 0.000 0.255 30 G HA3 0.096 4.056 3.960 0.000 0.000 0.255 30 G C -0.458 174.603 174.900 0.268 0.000 0.880 30 G CA -0.192 45.003 45.100 0.158 0.000 1.956 30 G HN 0.342 nan 8.290 nan 0.000 0.634 31 D N 0.761 121.254 120.400 0.154 0.000 2.390 31 D HA 0.094 4.734 4.640 0.000 0.000 0.249 31 D C 0.703 176.943 176.300 -0.100 0.000 1.144 31 D CA 0.551 54.629 54.000 0.130 0.000 0.880 31 D CB 1.248 42.129 40.800 0.135 0.000 1.182 31 D HN 0.305 nan 8.370 nan 0.000 0.451 32 Q N 0.478 120.026 119.800 -0.419 0.000 2.354 32 Q HA 0.357 4.697 4.340 0.000 0.000 0.244 32 Q C -0.052 175.811 176.000 -0.229 0.000 0.969 32 Q CA 0.089 55.390 55.803 -0.837 0.000 0.885 32 Q CB 1.108 28.875 28.738 -1.618 0.000 1.241 32 Q HN 0.392 nan 8.270 nan 0.000 0.461 33 T N 0.301 115.015 114.554 0.266 0.000 3.705 33 T HA 0.321 4.671 4.350 0.000 0.000 0.342 33 T C -0.737 174.362 174.700 0.665 0.000 1.043 33 T CA -0.687 61.754 62.100 0.568 0.000 1.071 33 T CB 0.521 69.622 68.868 0.388 0.000 1.124 33 T HN 0.304 nan 8.240 nan 0.000 0.467 34 V N 4.832 125.061 119.914 0.525 0.000 3.697 34 V HA 0.616 4.736 4.120 0.000 0.000 0.285 34 V C 0.564 176.794 176.094 0.226 0.000 1.041 34 V CA -0.488 61.917 62.300 0.174 0.000 1.045 34 V CB 1.270 32.846 31.823 -0.412 0.000 1.227 34 V HN 0.926 nan 8.190 nan 0.000 0.448 35 L N 1.496 122.806 121.223 0.145 0.000 2.932 35 L HA 0.327 4.667 4.340 0.000 0.000 0.225 35 L C -1.036 175.891 176.870 0.095 0.000 1.056 35 L CA -0.215 54.715 54.840 0.150 0.000 1.130 35 L CB 0.335 42.470 42.059 0.126 0.000 1.367 35 L HN 0.483 nan 8.230 nan 0.000 0.627 36 I N 3.072 123.714 120.570 0.120 0.000 2.517 36 I HA 0.129 4.299 4.170 0.000 0.000 0.285 36 I C -0.052 176.127 176.117 0.103 0.000 1.106 36 I CA -0.044 61.308 61.300 0.087 0.000 1.402 36 I CB 0.494 38.530 38.000 0.060 0.000 1.399 36 I HN 0.224 nan 8.210 nan 0.000 0.535 37 L N 7.425 128.705 121.223 0.095 0.000 2.360 37 L HA 0.621 4.961 4.340 0.000 0.000 0.271 37 L C -0.060 177.125 176.870 0.526 0.000 1.057 37 L CA -0.143 54.816 54.840 0.198 0.000 0.803 37 L CB 1.246 43.187 42.059 -0.197 0.000 1.207 37 L HN 0.722 nan 8.230 nan 0.000 0.445 38 H N 0.036 119.319 119.070 0.355 0.000 2.961 38 H HA 0.428 4.984 4.556 0.000 0.000 0.278 38 H C -1.302 174.095 175.328 0.114 0.000 1.338 38 H CA -0.847 55.364 56.048 0.272 0.000 1.373 38 H CB 0.403 30.283 29.762 0.196 0.000 1.915 38 H HN 0.624 nan 8.280 nan 0.000 0.500 39 A N 1.523 124.295 122.820 -0.080 0.000 2.366 39 A HA 0.249 4.569 4.320 0.000 0.000 0.249 39 A C 1.127 178.552 177.584 -0.266 0.000 1.084 39 A CA -0.041 51.870 52.037 -0.209 0.000 0.794 39 A CB 0.387 19.292 19.000 -0.158 0.000 1.034 39 A HN 0.739 nan 8.150 nan 0.000 0.491 40 K N -0.328 119.939 120.400 -0.221 0.000 2.365 40 K HA 0.183 4.503 4.320 0.000 0.000 0.197 40 K C -0.252 176.274 176.600 -0.123 0.000 1.042 40 K CA 0.571 56.751 56.287 -0.178 0.000 0.987 40 K CB 0.092 32.515 32.500 -0.128 0.000 0.779 40 K HN 0.570 nan 8.250 nan 0.000 0.484 41 V N -0.230 119.614 119.914 -0.117 0.000 3.001 41 V HA 0.700 4.820 4.120 0.000 0.000 0.314 41 V C -1.067 174.940 176.094 -0.145 0.000 1.099 41 V CA -1.345 60.896 62.300 -0.098 0.000 0.989 41 V CB 1.824 33.607 31.823 -0.067 0.000 1.040 41 V HN -0.012 nan 8.190 nan 0.000 0.434 42 A N 1.263 124.009 122.820 -0.123 0.000 2.402 42 A HA 0.589 4.909 4.320 0.000 0.000 0.291 42 A C -0.700 176.812 177.584 -0.119 0.000 1.051 42 A CA -0.560 51.306 52.037 -0.284 0.000 0.716 42 A CB 1.438 20.101 19.000 -0.562 0.000 1.223 42 A HN 0.743 nan 8.150 nan 0.000 0.425 43 Q N 1.370 121.134 119.800 -0.060 0.000 2.311 43 Q HA 0.085 4.425 4.340 0.000 0.000 0.272 43 Q C 0.207 176.216 176.000 0.016 0.000 1.012 43 Q CA 0.275 56.089 55.803 0.017 0.000 0.891 43 Q CB 0.846 29.627 28.738 0.072 0.000 1.201 43 Q HN 0.689 nan 8.270 nan 0.000 0.391 44 K N 0.762 121.145 120.400 -0.029 0.000 2.397 44 K HA 0.018 4.338 4.320 0.000 0.000 0.265 44 K C -0.839 175.685 176.600 -0.125 0.000 0.982 44 K CA 0.357 56.547 56.287 -0.161 0.000 0.931 44 K CB 0.556 32.838 32.500 -0.364 0.000 0.943 44 K HN 0.378 nan 8.250 nan 0.000 0.501 45 S N 2.789 118.392 115.700 -0.161 0.000 2.399 45 S HA 0.229 4.699 4.470 0.000 0.000 0.215 45 S C -1.448 173.128 174.600 -0.040 0.000 1.456 45 S CA -0.636 57.561 58.200 -0.004 0.000 1.199 45 S CB -0.095 63.214 63.200 0.181 0.000 1.063 45 S HN 0.449 nan 8.310 nan 0.000 0.476 46 Y N 2.396 122.730 120.300 0.056 0.000 2.650 46 Y HA 0.347 4.897 4.550 0.000 0.000 0.331 46 Y C 1.660 177.583 175.900 0.038 0.000 1.165 46 Y CA 1.399 59.523 58.100 0.041 0.000 1.473 46 Y CB -0.325 38.151 38.460 0.027 0.000 1.224 46 Y HN 0.931 nan 8.280 nan 0.000 0.533 47 G N 3.119 112.018 108.800 0.165 0.000 2.582 47 G HA2 -0.432 3.528 3.960 0.000 0.000 0.288 47 G HA3 -0.432 3.528 3.960 0.000 0.000 0.288 47 G C 0.935 175.887 174.900 0.088 0.000 1.247 47 G CA 0.466 45.633 45.100 0.111 0.000 0.972 47 G HN 0.651 nan 8.290 nan 0.000 0.557 48 N N 2.392 121.129 118.700 0.060 0.000 2.443 48 N HA 0.042 4.782 4.740 0.000 0.000 0.184 48 N C 1.480 176.993 175.510 0.005 0.000 1.037 48 N CA 1.689 54.760 53.050 0.035 0.000 0.896 48 N CB -0.295 38.203 38.487 0.019 0.000 0.959 48 N HN 0.909 nan 8.380 nan 0.000 0.442 49 E N 0.191 120.398 120.200 0.012 0.000 2.766 49 E HA 0.143 4.493 4.350 0.000 0.000 0.261 49 E C -0.215 176.323 176.600 -0.103 0.000 1.427 49 E CA -0.097 56.279 56.400 -0.040 0.000 1.085 49 E CB 0.477 30.174 29.700 -0.005 0.000 1.074 49 E HN -0.165 nan 8.360 nan 0.000 0.651 50 K N -0.002 120.290 120.400 -0.180 0.000 3.072 50 K HA 0.154 4.474 4.320 0.000 0.000 0.216 50 K C -1.244 175.163 176.600 -0.321 0.000 1.253 50 K CA -0.197 55.886 56.287 -0.340 0.000 0.891 50 K CB 0.773 32.935 32.500 -0.564 0.000 1.224 50 K HN 0.338 nan 8.250 nan 0.000 0.570 51 R N 1.374 121.845 120.500 -0.049 0.000 2.351 51 R HA 0.175 4.515 4.340 0.000 0.000 0.318 51 R C -0.152 176.303 176.300 0.258 0.000 1.055 51 R CA -0.021 56.082 56.100 0.005 0.000 0.968 51 R CB 0.174 30.530 30.300 0.092 0.000 0.974 51 R HN 0.033 nan 8.270 nan 0.000 0.439 52 F N 2.746 122.784 119.950 0.148 0.000 2.406 52 F HA 0.190 4.717 4.527 0.000 0.000 0.327 52 F C 0.755 176.759 175.800 0.341 0.000 1.153 52 F CA -1.118 56.997 58.000 0.192 0.000 1.218 52 F CB 0.227 39.270 39.000 0.071 0.000 1.215 52 F HN 0.283 nan 8.300 nan 0.000 0.570 53 F N 1.424 121.517 119.950 0.238 0.000 2.487 53 F HA 0.080 4.607 4.527 0.000 0.000 0.364 53 F C 1.184 176.996 175.800 0.020 0.000 1.126 53 F CA -0.839 57.235 58.000 0.123 0.000 1.135 53 F CB -0.436 38.637 39.000 0.122 0.000 1.127 53 F HN 0.398 nan 8.300 nan 0.000 0.559 54 C N 3.650 123.012 119.300 0.104 0.000 2.539 54 C HA 0.085 4.545 4.460 0.000 0.000 0.268 54 C C -1.683 173.043 174.990 -0.440 0.000 1.395 54 C CA 0.191 59.099 59.018 -0.184 0.000 1.757 54 C CB -0.965 26.602 27.740 -0.289 0.000 1.851 54 C HN 0.466 nan 8.230 nan 0.000 0.545 55 P HA 0.360 nan 4.420 nan 0.000 0.303 55 P C -2.916 174.130 177.300 -0.423 0.000 1.350 55 P CA -1.959 60.677 63.100 -0.773 0.000 0.880 55 P CB 1.093 32.125 31.700 -1.114 0.000 1.018 56 P HA 0.297 nan 4.420 nan 0.000 0.292 56 P C -2.517 175.005 177.300 0.370 0.000 1.287 56 P CA -2.407 60.773 63.100 0.134 0.000 0.800 56 P CB -0.518 31.271 31.700 0.148 0.000 0.945 57 P HA -0.082 nan 4.420 nan 0.000 0.261 57 P C -0.414 177.083 177.300 0.329 0.000 1.183 57 P CA 0.342 63.679 63.100 0.395 0.000 0.761 57 P CB 0.185 32.074 31.700 0.314 0.000 0.785 58 C N 5.519 125.024 119.300 0.342 0.000 2.521 58 C HA 0.227 4.687 4.460 0.000 0.000 0.291 58 C C 0.195 175.315 174.990 0.216 0.000 1.074 58 C CA -0.532 58.625 59.018 0.231 0.000 1.495 58 C CB -0.648 27.131 27.740 0.065 0.000 1.862 58 C HN 0.360 nan 8.230 nan 0.000 0.418 59 V N 8.311 128.319 119.914 0.156 0.000 2.242 59 V HA 0.112 4.232 4.120 0.000 0.000 0.242 59 V C 0.286 176.463 176.094 0.139 0.000 1.240 59 V CA 0.127 62.489 62.300 0.102 0.000 1.211 59 V CB -1.392 30.424 31.823 -0.011 0.000 1.338 59 V HN 0.719 nan 8.190 nan 0.000 0.499 60 Y N 3.214 123.469 120.300 -0.076 0.000 2.183 60 Y HA 0.394 4.944 4.550 0.000 0.000 0.380 60 Y C 0.619 176.449 175.900 -0.115 0.000 1.308 60 Y CA -0.877 57.177 58.100 -0.077 0.000 1.813 60 Y CB 0.338 38.751 38.460 -0.079 0.000 1.584 60 Y HN 0.360 nan 8.280 nan 0.000 0.665 61 L N 1.067 122.313 121.223 0.039 0.000 2.416 61 L HA 0.137 4.477 4.340 0.000 0.000 0.274 61 L C -1.241 175.596 176.870 -0.056 0.000 1.435 61 L CA -0.168 54.581 54.840 -0.151 0.000 0.668 61 L CB -0.114 41.625 42.059 -0.532 0.000 0.928 61 L HN 0.430 nan 8.230 nan 0.000 0.519 62 M N 0.563 120.265 119.600 0.169 0.000 1.878 62 M HA 0.625 5.105 4.480 0.000 0.000 0.236 62 M C 1.016 177.536 176.300 0.366 0.000 1.315 62 M CA 0.425 55.853 55.300 0.214 0.000 0.986 62 M CB -0.245 32.467 32.600 0.187 0.000 1.324 62 M HN 0.375 nan 8.290 nan 0.000 0.474 63 G N 0.888 109.850 108.800 0.269 0.000 3.421 63 G HA2 -0.061 3.899 3.960 0.000 0.000 0.686 63 G HA3 -0.061 3.899 3.960 0.000 0.000 0.686 63 G C -0.104 174.930 174.900 0.224 0.000 1.056 63 G CA -0.132 45.113 45.100 0.242 0.000 0.891 63 G HN 1.065 nan 8.290 nan 0.000 0.514 64 S N 1.523 117.298 115.700 0.125 0.000 4.117 64 S HA 0.517 4.987 4.470 0.000 0.000 0.191 64 S C 1.479 176.115 174.600 0.060 0.000 1.308 64 S CA 0.711 58.966 58.200 0.091 0.000 0.906 64 S CB 0.352 63.584 63.200 0.053 0.000 1.565 64 S HN 2.259 nan 8.310 nan 0.000 0.439 65 G N 0.639 109.472 108.800 0.056 0.000 3.894 65 G HA2 0.080 4.040 3.960 0.000 0.000 0.179 65 G HA3 0.080 4.040 3.960 0.000 0.000 0.179 65 G C 0.439 175.258 174.900 -0.134 0.000 1.083 65 G CA -0.510 44.553 45.100 -0.062 0.000 0.841 65 G HN 0.568 nan 8.290 nan 0.000 0.598 66 W N 1.442 122.728 121.300 -0.024 0.000 2.418 66 W HA 0.245 4.905 4.660 0.000 0.000 0.292 66 W C 2.504 179.010 176.519 -0.020 0.000 1.213 66 W CA 1.386 58.724 57.345 -0.012 0.000 1.283 66 W CB 0.233 29.700 29.460 0.012 0.000 1.119 66 W HN 0.075 nan 8.180 nan 0.000 0.542 67 K N 0.787 121.311 120.400 0.207 0.000 1.991 67 K HA -0.248 4.072 4.320 0.000 0.000 0.212 67 K C 1.849 178.469 176.600 0.033 0.000 1.049 67 K CA 1.812 58.159 56.287 0.099 0.000 0.932 67 K CB -0.191 32.353 32.500 0.072 0.000 0.717 67 K HN -0.117 nan 8.250 nan 0.000 0.441 68 K N 0.745 121.143 120.400 -0.003 0.000 2.173 68 K HA -0.207 4.113 4.320 0.000 0.000 0.207 68 K C 1.885 178.429 176.600 -0.092 0.000 1.046 68 K CA 1.524 57.779 56.287 -0.054 0.000 0.929 68 K CB -0.072 32.380 32.500 -0.079 0.000 0.720 68 K HN -0.037 nan 8.250 nan 0.000 0.453 69 K N 0.581 120.922 120.400 -0.099 0.000 2.243 69 K HA 0.065 4.385 4.320 0.000 0.000 0.201 69 K C 1.568 178.097 176.600 -0.119 0.000 1.051 69 K CA 1.050 57.248 56.287 -0.148 0.000 0.970 69 K CB 0.221 32.611 32.500 -0.184 0.000 0.755 69 K HN -0.066 nan 8.250 nan 0.000 0.465 70 K N 0.683 121.066 120.400 -0.029 0.000 2.002 70 K HA -0.143 4.177 4.320 0.000 0.000 0.209 70 K C 1.824 178.398 176.600 -0.043 0.000 1.048 70 K CA 1.648 57.920 56.287 -0.024 0.000 0.930 70 K CB -0.062 32.452 32.500 0.025 0.000 0.714 70 K HN 0.243 nan 8.250 nan 0.000 0.438 71 E N 0.722 120.902 120.200 -0.034 0.000 2.026 71 E HA -0.261 4.089 4.350 0.000 0.000 0.206 71 E C 2.155 178.723 176.600 -0.053 0.000 1.028 71 E CA 1.378 57.756 56.400 -0.036 0.000 0.845 71 E CB -0.149 29.534 29.700 -0.028 0.000 0.772 71 E HN 0.232 nan 8.360 nan 0.000 0.462 72 Q N 0.228 119.985 119.800 -0.072 0.000 2.173 72 Q HA -0.244 4.096 4.340 0.000 0.000 0.208 72 Q C 2.135 178.082 176.000 -0.087 0.000 0.989 72 Q CA 1.607 57.361 55.803 -0.082 0.000 0.872 72 Q CB -0.067 28.606 28.738 -0.108 0.000 0.909 72 Q HN 0.383 nan 8.270 nan 0.000 0.420 73 M N -0.218 119.316 119.600 -0.109 0.000 2.064 73 M HA -0.154 4.326 4.480 0.000 0.000 0.260 73 M C 1.986 178.244 176.300 -0.071 0.000 1.073 73 M CA 1.532 56.764 55.300 -0.114 0.000 1.124 73 M CB -0.362 32.137 32.600 -0.168 0.000 1.326 73 M HN 0.177 nan 8.290 nan 0.000 0.410 74 E N 0.189 120.356 120.200 -0.056 0.000 2.077 74 E HA -0.170 4.180 4.350 0.000 0.000 0.193 74 E C 1.464 178.047 176.600 -0.030 0.000 0.989 74 E CA 0.845 57.224 56.400 -0.035 0.000 0.800 74 E CB -0.238 29.447 29.700 -0.025 0.000 0.746 74 E HN 0.436 nan 8.360 nan 0.000 0.452 75 R N 1.040 121.520 120.500 -0.033 0.000 2.500 75 R HA -0.054 4.286 4.340 0.000 0.000 0.212 75 R C 0.245 176.527 176.300 -0.030 0.000 1.330 75 R CA 0.329 56.412 56.100 -0.029 0.000 1.262 75 R CB 0.029 30.312 30.300 -0.030 0.000 0.998 75 R HN 0.170 nan 8.270 nan 0.000 0.484 76 D N -1.279 119.103 120.400 -0.030 0.000 2.460 76 D HA 0.080 4.720 4.640 0.000 0.000 0.263 76 D C 0.258 176.546 176.300 -0.021 0.000 1.209 76 D CA 0.446 54.430 54.000 -0.028 0.000 0.818 76 D CB 1.435 42.213 40.800 -0.036 0.000 1.239 76 D HN 0.302 nan 8.370 nan 0.000 0.530 77 G N 1.572 110.360 108.800 -0.019 0.000 3.030 77 G HA2 -0.130 3.830 3.960 0.000 0.000 0.233 77 G HA3 -0.130 3.830 3.960 0.000 0.000 0.233 77 G C -0.291 174.602 174.900 -0.011 0.000 1.091 77 G CA -0.356 44.736 45.100 -0.013 0.000 1.113 77 G HN 0.232 nan 8.290 nan 0.000 0.556 78 C N 1.080 120.372 119.300 -0.013 0.000 2.535 78 C HA 0.766 5.226 4.460 0.000 0.000 0.319 78 C C 1.006 175.994 174.990 -0.003 0.000 1.171 78 C CA -0.396 58.616 59.018 -0.009 0.000 1.394 78 C CB 1.384 29.110 27.740 -0.024 0.000 1.990 78 C HN 0.888 nan 8.230 nan 0.000 0.466 79 S N 1.214 116.919 115.700 0.008 0.000 2.572 79 S HA 0.012 4.482 4.470 0.000 0.000 0.267 79 S C 1.051 175.658 174.600 0.010 0.000 1.361 79 S CA -0.171 58.035 58.200 0.011 0.000 1.009 79 S CB 0.567 63.779 63.200 0.020 0.000 0.888 79 S HN 0.862 nan 8.310 nan 0.000 0.553 80 E N 0.415 120.620 120.200 0.008 0.000 2.268 80 E HA -0.095 4.255 4.350 0.000 0.000 0.195 80 E C 1.710 178.319 176.600 0.015 0.000 0.995 80 E CA 1.046 57.450 56.400 0.007 0.000 0.836 80 E CB -0.040 29.660 29.700 0.001 0.000 0.763 80 E HN 0.536 nan 8.360 nan 0.000 0.491 81 Q N -0.460 119.353 119.800 0.022 0.000 2.331 81 Q HA 0.042 4.382 4.340 0.000 0.000 0.203 81 Q C 1.532 177.566 176.000 0.058 0.000 0.944 81 Q CA 0.836 56.659 55.803 0.033 0.000 0.892 81 Q CB 0.292 29.048 28.738 0.031 0.000 0.983 81 Q HN 0.312 nan 8.270 nan 0.000 0.482 82 E N -0.447 119.785 120.200 0.054 0.000 2.060 82 E HA -0.034 4.316 4.350 0.000 0.000 0.189 82 E C 0.870 177.526 176.600 0.094 0.000 0.974 82 E CA 0.975 57.421 56.400 0.076 0.000 0.808 82 E CB 0.225 29.953 29.700 0.048 0.000 0.768 82 E HN 0.241 nan 8.360 nan 0.000 0.453 83 S N 0.888 116.619 115.700 0.052 0.000 2.859 83 S HA 0.042 4.512 4.470 0.000 0.000 0.245 83 S C 0.312 174.983 174.600 0.118 0.000 1.008 83 S CA -0.248 57.978 58.200 0.044 0.000 1.089 83 S CB -0.004 63.185 63.200 -0.018 0.000 0.798 83 S HN -0.000 nan 8.310 nan 0.000 0.477 84 Q N 2.407 122.289 119.800 0.136 0.000 2.421 84 Q HA 0.412 4.752 4.340 0.000 0.000 0.242 84 Q C -2.836 173.241 176.000 0.129 0.000 1.024 84 Q CA -2.300 53.562 55.803 0.098 0.000 0.891 84 Q CB 0.575 29.339 28.738 0.044 0.000 1.222 84 Q HN 0.171 nan 8.270 nan 0.000 0.483 85 P HA -0.079 nan 4.420 nan 0.000 0.260 85 P C -0.992 176.216 177.300 -0.154 0.000 1.172 85 P CA 0.081 63.189 63.100 0.013 0.000 0.760 85 P CB 0.494 32.155 31.700 -0.065 0.000 0.773 86 C N 4.930 124.048 119.300 -0.303 0.000 2.521 86 C HA 0.700 5.160 4.460 0.000 0.000 0.291 86 C C 0.255 174.970 174.990 -0.459 0.000 1.074 86 C CA -0.225 58.549 59.018 -0.407 0.000 1.495 86 C CB -1.213 26.255 27.740 -0.455 0.000 1.862 86 C HN 0.636 nan 8.230 nan 0.000 0.418 87 A N 4.309 126.963 122.820 -0.277 0.000 2.304 87 A HA 0.901 5.221 4.320 0.000 0.000 0.301 87 A C -1.045 176.480 177.584 -0.098 0.000 1.132 87 A CA -0.127 51.830 52.037 -0.134 0.000 0.819 87 A CB 0.454 19.351 19.000 -0.172 0.000 1.094 87 A HN 0.706 nan 8.150 nan 0.000 0.492 88 F N 0.643 120.527 119.950 -0.110 0.000 2.569 88 F HA 0.569 5.096 4.527 0.000 0.000 0.312 88 F C -0.049 175.735 175.800 -0.027 0.000 1.109 88 F CA -0.477 57.493 58.000 -0.050 0.000 0.919 88 F CB 1.904 40.906 39.000 0.005 0.000 1.211 88 F HN 0.565 nan 8.300 nan 0.000 0.446 89 I N 0.973 121.603 120.570 0.099 0.000 3.076 89 I HA 0.943 5.113 4.170 0.000 0.000 0.313 89 I C -0.182 175.978 176.117 0.072 0.000 1.053 89 I CA -0.343 60.998 61.300 0.069 0.000 1.048 89 I CB 2.036 40.046 38.000 0.017 0.000 1.264 89 I HN 0.673 nan 8.210 nan 0.000 0.498 90 G N 3.243 112.078 108.800 0.058 0.000 2.473 90 G HA2 0.264 4.224 3.960 0.000 0.000 0.298 90 G HA3 0.264 4.224 3.960 0.000 0.000 0.298 90 G C -0.395 174.544 174.900 0.065 0.000 1.575 90 G CA -0.462 44.660 45.100 0.037 0.000 0.846 90 G HN 0.715 nan 8.290 nan 0.000 0.585 91 I N 0.360 120.949 120.570 0.032 0.000 3.001 91 I HA 0.438 4.608 4.170 0.000 0.000 0.268 91 I C 1.439 177.624 176.117 0.113 0.000 1.267 91 I CA 0.412 61.778 61.300 0.110 0.000 1.472 91 I CB -0.901 37.063 38.000 -0.060 0.000 1.089 91 I HN 1.650 nan 8.210 nan 0.000 0.468 92 G N 1.846 110.680 108.800 0.057 0.000 2.856 92 G HA2 -0.331 3.629 3.960 0.000 0.000 0.674 92 G HA3 -0.331 3.629 3.960 0.000 0.000 0.674 92 G C 0.023 174.938 174.900 0.025 0.000 1.519 92 G CA -0.074 45.053 45.100 0.046 0.000 0.940 92 G HN 1.016 nan 8.290 nan 0.000 0.564 93 N N -1.532 117.178 118.700 0.016 0.000 2.608 93 N HA 0.062 4.802 4.740 0.000 0.000 0.273 93 N C 0.013 175.511 175.510 -0.020 0.000 1.133 93 N CA 2.615 55.667 53.050 0.004 0.000 0.726 93 N CB -0.898 37.599 38.487 0.017 0.000 0.890 93 N HN 2.189 nan 8.380 nan 0.000 0.548 94 S N -0.338 115.348 115.700 -0.023 0.000 2.615 94 S HA 0.425 4.895 4.470 0.000 0.000 0.269 94 S C -0.320 174.267 174.600 -0.021 0.000 1.161 94 S CA -0.936 57.240 58.200 -0.039 0.000 0.817 94 S CB 1.649 64.805 63.200 -0.074 0.000 1.131 94 S HN 0.042 nan 8.310 nan 0.000 0.467 95 D N 0.456 120.845 120.400 -0.018 0.000 2.349 95 D HA 0.049 4.689 4.640 0.000 0.000 0.214 95 D C 1.769 178.071 176.300 0.004 0.000 1.063 95 D CA 0.434 54.431 54.000 -0.004 0.000 0.847 95 D CB 0.220 41.021 40.800 0.002 0.000 0.933 95 D HN 0.776 nan 8.370 nan 0.000 0.513 96 Q N 0.625 120.421 119.800 -0.006 0.000 2.364 96 Q HA -0.093 4.247 4.340 0.000 0.000 0.209 96 Q C 0.215 176.228 176.000 0.022 0.000 0.977 96 Q CA 0.750 56.560 55.803 0.011 0.000 0.885 96 Q CB 0.172 28.898 28.738 -0.021 0.000 0.941 96 Q HN -0.078 nan 8.270 nan 0.000 0.464 97 E N -0.601 119.607 120.200 0.014 0.000 6.574 97 E HA -0.212 4.138 4.350 0.000 0.000 0.171 97 E C -0.371 176.255 176.600 0.042 0.000 1.464 97 E CA 1.520 57.937 56.400 0.028 0.000 2.498 97 E CB -0.824 28.900 29.700 0.041 0.000 1.837 97 E HN 0.433 nan 8.360 nan 0.000 0.466 98 M N 0.095 119.747 119.600 0.086 0.000 2.753 98 M HA 0.384 4.864 4.480 0.000 0.000 0.299 98 M C -0.060 176.333 176.300 0.156 0.000 1.219 98 M CA -0.404 54.973 55.300 0.129 0.000 0.900 98 M CB 1.215 33.931 32.600 0.193 0.000 1.628 98 M HN 0.257 nan 8.290 nan 0.000 0.502 99 Q N 0.875 120.743 119.800 0.114 0.000 2.337 99 Q HA 0.342 4.682 4.340 0.000 0.000 0.270 99 Q C -1.278 174.636 176.000 -0.144 0.000 1.043 99 Q CA -0.544 55.260 55.803 0.001 0.000 0.794 99 Q CB 2.972 31.676 28.738 -0.057 0.000 1.281 99 Q HN 0.491 nan 8.270 nan 0.000 0.446 100 Q N 1.830 121.412 119.800 -0.362 0.000 2.394 100 Q HA 0.251 4.591 4.340 0.000 0.000 0.248 100 Q C -1.073 174.638 176.000 -0.482 0.000 0.992 100 Q CA -0.204 55.098 55.803 -0.835 0.000 0.888 100 Q CB 0.650 28.893 28.738 -0.824 0.000 1.257 100 Q HN 0.380 nan 8.270 nan 0.000 0.462 101 L N 3.092 124.020 121.223 -0.491 0.000 2.329 101 L HA 0.298 4.638 4.340 0.000 0.000 0.279 101 L C -0.092 176.594 176.870 -0.305 0.000 1.014 101 L CA -0.156 54.496 54.840 -0.314 0.000 0.814 101 L CB 1.448 43.361 42.059 -0.243 0.000 1.257 101 L HN 0.772 nan 8.230 nan 0.000 0.424 102 N N 3.973 122.523 118.700 -0.249 0.000 2.663 102 N HA 0.094 4.834 4.740 0.000 0.000 0.250 102 N C 0.534 175.892 175.510 -0.255 0.000 1.129 102 N CA -0.169 52.743 53.050 -0.230 0.000 0.995 102 N CB 0.473 38.846 38.487 -0.190 0.000 1.324 102 N HN 0.592 nan 8.380 nan 0.000 0.512 103 L N 1.440 122.509 121.223 -0.256 0.000 2.627 103 L HA 0.112 4.452 4.340 0.000 0.000 0.233 103 L C 1.031 177.756 176.870 -0.241 0.000 1.144 103 L CA 0.206 54.881 54.840 -0.276 0.000 0.892 103 L CB -0.256 41.639 42.059 -0.274 0.000 1.039 103 L HN 0.504 nan 8.230 nan 0.000 0.442 104 E N -0.539 119.539 120.200 -0.204 0.000 2.408 104 E HA 0.258 4.608 4.350 0.000 0.000 0.259 104 E C 1.217 177.710 176.600 -0.179 0.000 1.110 104 E CA 0.775 57.079 56.400 -0.161 0.000 0.929 104 E CB 0.690 30.314 29.700 -0.127 0.000 0.971 104 E HN 0.227 nan 8.360 nan 0.000 0.438 105 G N 3.113 111.831 108.800 -0.137 0.000 3.181 105 G HA2 -0.406 3.554 3.960 0.000 0.000 0.322 105 G HA3 -0.406 3.554 3.960 0.000 0.000 0.322 105 G C -0.529 174.277 174.900 -0.157 0.000 1.246 105 G CA 0.925 45.948 45.100 -0.129 0.000 0.989 105 G HN 0.575 nan 8.290 nan 0.000 0.607 106 K N 2.190 122.457 120.400 -0.222 0.000 2.219 106 K HA 0.509 4.829 4.320 0.000 0.000 0.258 106 K C 0.970 177.365 176.600 -0.341 0.000 1.008 106 K CA 0.464 56.588 56.287 -0.271 0.000 0.928 106 K CB 0.301 32.569 32.500 -0.387 0.000 0.983 106 K HN 0.771 nan 8.250 nan 0.000 0.484 107 N N -0.266 118.278 118.700 -0.260 0.000 2.376 107 N HA -0.081 4.659 4.740 0.000 0.000 0.177 107 N C 0.104 175.418 175.510 -0.326 0.000 1.024 107 N CA 0.294 53.175 53.050 -0.281 0.000 0.893 107 N CB -0.488 37.868 38.487 -0.218 0.000 0.980 107 N HN 0.700 nan 8.380 nan 0.000 0.439 108 Y N -0.811 119.239 120.300 -0.417 0.000 2.286 108 Y HA 0.637 5.187 4.550 0.000 0.000 0.347 108 Y C 0.204 175.904 175.900 -0.334 0.000 1.351 108 Y CA -1.907 55.884 58.100 -0.515 0.000 1.640 108 Y CB -0.032 37.870 38.460 -0.930 0.000 1.560 108 Y HN 0.049 nan 8.280 nan 0.000 0.574 109 C N 0.163 119.360 119.300 -0.171 0.000 3.253 109 C HA 0.634 5.094 4.460 0.000 0.000 0.342 109 C C -1.209 173.791 174.990 0.017 0.000 1.306 109 C CA 0.166 59.078 59.018 -0.177 0.000 1.207 109 C CB 1.003 28.604 27.740 -0.231 0.000 1.479 109 C HN 1.287 nan 8.230 nan 0.000 0.469 110 T N 0.853 115.416 114.554 0.015 0.000 2.912 110 T HA 0.780 5.130 4.350 0.000 0.000 0.299 110 T C -0.653 174.056 174.700 0.015 0.000 1.052 110 T CA -0.130 62.020 62.100 0.083 0.000 0.996 110 T CB 1.742 70.710 68.868 0.167 0.000 1.070 110 T HN 1.702 nan 8.240 nan 0.000 0.465 111 A N 2.743 125.574 122.820 0.017 0.000 2.654 111 A HA 0.472 4.792 4.320 0.000 0.000 0.345 111 A C 1.017 178.537 177.584 -0.107 0.000 1.368 111 A CA -0.927 51.069 52.037 -0.068 0.000 0.895 111 A CB 0.005 18.956 19.000 -0.082 0.000 1.143 111 A HN 0.860 nan 8.150 nan 0.000 0.490 112 K N 0.755 121.079 120.400 -0.127 0.000 2.458 112 K HA 0.021 4.341 4.320 0.000 0.000 0.194 112 K C 0.279 176.575 176.600 -0.506 0.000 1.024 112 K CA 0.866 57.064 56.287 -0.148 0.000 1.108 112 K CB -0.133 32.359 32.500 -0.013 0.000 0.846 112 K HN 0.546 nan 8.250 nan 0.000 0.518 113 T N -0.859 113.270 114.554 -0.707 0.000 3.416 113 T HA 0.402 4.752 4.350 0.000 0.000 0.245 113 T C -0.273 173.973 174.700 -0.756 0.000 1.081 113 T CA -0.682 60.543 62.100 -1.459 0.000 1.190 113 T CB -0.292 67.956 68.868 -1.035 0.000 1.068 113 T HN 0.016 nan 8.240 nan 0.000 0.580 114 L N 3.064 123.967 121.223 -0.533 0.000 2.317 114 L HA 0.737 5.077 4.340 0.000 0.000 0.281 114 L C -0.380 176.272 176.870 -0.363 0.000 1.024 114 L CA -1.421 53.137 54.840 -0.469 0.000 0.810 114 L CB 1.376 42.960 42.059 -0.792 0.000 1.240 114 L HN 0.640 nan 8.230 nan 0.000 0.427 115 Y N 2.448 122.549 120.300 -0.332 0.000 2.889 115 Y HA 0.810 5.360 4.550 0.000 0.000 0.317 115 Y C -1.291 174.631 175.900 0.037 0.000 1.414 115 Y CA -1.408 56.724 58.100 0.053 0.000 1.091 115 Y CB 1.817 40.395 38.460 0.196 0.000 1.358 115 Y HN 0.327 nan 8.280 nan 0.000 0.487 116 I N 1.716 122.268 120.570 -0.031 0.000 2.590 116 I HA 0.414 4.584 4.170 0.000 0.000 0.283 116 I C -1.093 174.939 176.117 -0.142 0.000 1.154 116 I CA -0.124 61.037 61.300 -0.232 0.000 1.067 116 I CB 1.683 39.558 38.000 -0.208 0.000 1.243 116 I HN 0.779 nan 8.210 nan 0.000 0.451 117 S N 4.654 120.231 115.700 -0.205 0.000 2.580 117 S HA 0.001 4.471 4.470 0.000 0.000 0.261 117 S C 1.040 175.582 174.600 -0.097 0.000 1.366 117 S CA 0.215 58.380 58.200 -0.058 0.000 0.996 117 S CB 0.354 63.520 63.200 -0.057 0.000 0.902 117 S HN 0.785 nan 8.310 nan 0.000 0.566 118 D N 0.228 120.587 120.400 -0.068 0.000 2.264 118 D HA -0.076 4.564 4.640 0.000 0.000 0.208 118 D C 0.700 176.969 176.300 -0.052 0.000 0.966 118 D CA 0.651 54.590 54.000 -0.102 0.000 0.864 118 D CB -0.334 40.463 40.800 -0.004 0.000 0.933 118 D HN 0.278 nan 8.370 nan 0.000 0.499 119 S N 0.312 115.994 115.700 -0.030 0.000 2.699 119 S HA 0.093 4.563 4.470 0.000 0.000 0.251 119 S C -0.595 173.981 174.600 -0.040 0.000 1.179 119 S CA -0.400 57.788 58.200 -0.020 0.000 1.200 119 S CB -0.286 62.912 63.200 -0.003 0.000 0.848 119 S HN 0.131 nan 8.310 nan 0.000 0.472 120 D N 0.664 121.029 120.400 -0.059 0.000 2.363 120 D HA 0.298 4.938 4.640 0.000 0.000 0.258 120 D C 0.566 176.841 176.300 -0.041 0.000 1.259 120 D CA -0.340 53.624 54.000 -0.060 0.000 0.921 120 D CB 0.880 41.616 40.800 -0.106 0.000 1.201 120 D HN -0.096 nan 8.370 nan 0.000 0.524 121 K N 0.618 121.010 120.400 -0.014 0.000 2.211 121 K HA -0.053 4.267 4.320 0.000 0.000 0.204 121 K C 0.404 177.012 176.600 0.014 0.000 1.047 121 K CA 0.605 56.893 56.287 0.001 0.000 0.935 121 K CB 0.138 32.645 32.500 0.013 0.000 0.728 121 K HN 0.358 nan 8.250 nan 0.000 0.452 122 R N 1.427 121.943 120.500 0.027 0.000 2.473 122 R HA 0.002 4.342 4.340 0.000 0.000 0.315 122 R C 0.048 176.392 176.300 0.073 0.000 0.972 122 R CA 0.145 56.284 56.100 0.065 0.000 1.047 122 R CB 0.184 30.540 30.300 0.093 0.000 0.932 122 R HN -0.126 nan 8.270 nan 0.000 0.411 123 K N 2.274 122.718 120.400 0.073 0.000 2.555 123 K HA 0.016 4.336 4.320 0.000 0.000 0.193 123 K C 0.052 176.599 176.600 -0.089 0.000 1.032 123 K CA 0.641 56.934 56.287 0.009 0.000 1.004 123 K CB -0.105 32.406 32.500 0.018 0.000 0.804 123 K HN 0.627 nan 8.250 nan 0.000 0.496 124 H N -1.007 118.133 119.070 0.117 0.000 2.990 124 H HA 0.323 4.879 4.556 0.000 0.000 0.336 124 H C -0.924 174.547 175.328 0.239 0.000 1.306 124 H CA -0.790 55.339 56.048 0.135 0.000 1.118 124 H CB 1.872 31.664 29.762 0.049 0.000 1.856 124 H HN -0.045 nan 8.280 nan 0.000 0.538 125 F N -0.326 119.735 119.950 0.185 0.000 2.807 125 F HA 0.675 5.202 4.527 0.000 0.000 0.316 125 F C -2.197 173.679 175.800 0.127 0.000 1.162 125 F CA -0.950 57.124 58.000 0.123 0.000 0.910 125 F CB 1.605 40.664 39.000 0.099 0.000 1.314 125 F HN 0.354 nan 8.300 nan 0.000 0.454 126 M N 2.664 122.380 119.600 0.193 0.000 2.378 126 M HA 0.490 4.970 4.480 0.000 0.000 0.289 126 M C -1.631 174.804 176.300 0.226 0.000 1.136 126 M CA -0.570 54.770 55.300 0.066 0.000 0.917 126 M CB 2.694 35.323 32.600 0.048 0.000 1.669 126 M HN 0.608 nan 8.290 nan 0.000 0.461 127 L N 2.553 123.871 121.223 0.159 0.000 2.313 127 L HA 0.406 4.746 4.340 0.000 0.000 0.282 127 L C -0.031 176.901 176.870 0.103 0.000 1.092 127 L CA -0.363 54.584 54.840 0.178 0.000 0.831 127 L CB 0.782 42.928 42.059 0.146 0.000 1.159 127 L HN 0.706 nan 8.230 nan 0.000 0.442 128 S N 2.416 118.179 115.700 0.104 0.000 2.456 128 S HA 0.558 5.028 4.470 0.000 0.000 0.316 128 S C -0.431 174.226 174.600 0.094 0.000 1.089 128 S CA -0.825 57.424 58.200 0.082 0.000 1.101 128 S CB 1.700 64.938 63.200 0.063 0.000 0.995 128 S HN 0.249 nan 8.310 nan 0.000 0.468 129 V N 3.383 123.364 119.914 0.113 0.000 2.217 129 V HA 0.337 4.457 4.120 0.000 0.000 0.264 129 V C 0.406 176.603 176.094 0.172 0.000 1.107 129 V CA -0.797 61.574 62.300 0.119 0.000 0.913 129 V CB -0.164 31.703 31.823 0.074 0.000 1.153 129 V HN 0.904 nan 8.190 nan 0.000 0.469 130 K N 4.168 124.662 120.400 0.157 0.000 2.469 130 K HA 0.402 4.722 4.320 0.000 0.000 0.274 130 K C -0.468 176.236 176.600 0.174 0.000 0.983 130 K CA 0.840 57.226 56.287 0.166 0.000 0.974 130 K CB 0.309 32.890 32.500 0.134 0.000 0.913 130 K HN 0.591 nan 8.250 nan 0.000 0.493 131 M N 3.965 123.675 119.600 0.183 0.000 2.490 131 M HA 0.400 4.880 4.480 0.000 0.000 0.286 131 M C -1.561 174.817 176.300 0.129 0.000 1.185 131 M CA -0.766 54.560 55.300 0.044 0.000 0.912 131 M CB 1.771 34.394 32.600 0.037 0.000 1.744 131 M HN 0.598 nan 8.290 nan 0.000 0.494 132 F N -1.011 118.916 119.950 -0.039 0.000 2.719 132 F HA 0.664 5.191 4.527 0.000 0.000 0.309 132 F C -1.811 173.906 175.800 -0.138 0.000 1.138 132 F CA -1.350 56.585 58.000 -0.108 0.000 0.943 132 F CB 0.681 39.673 39.000 -0.014 0.000 1.304 132 F HN 0.433 nan 8.300 nan 0.000 0.445 133 Y N 1.233 121.731 120.300 0.330 0.000 2.336 133 Y HA 0.413 4.963 4.550 0.000 0.000 0.331 133 Y C 1.714 177.816 175.900 0.337 0.000 1.211 133 Y CA 0.222 58.464 58.100 0.235 0.000 1.346 133 Y CB 1.300 39.867 38.460 0.178 0.000 1.271 133 Y HN 0.971 nan 8.280 nan 0.000 0.538 134 G N 1.996 111.028 108.800 0.386 0.000 2.596 134 G HA2 -0.391 3.569 3.960 0.000 0.000 0.223 134 G HA3 -0.391 3.569 3.960 0.000 0.000 0.223 134 G C 1.138 176.199 174.900 0.267 0.000 1.120 134 G CA 1.294 46.583 45.100 0.316 0.000 0.752 134 G HN 0.841 nan 8.290 nan 0.000 0.596 135 N N 0.336 119.174 118.700 0.231 0.000 2.627 135 N HA -0.025 4.715 4.740 0.000 0.000 0.196 135 N C 0.948 176.526 175.510 0.114 0.000 1.268 135 N CA 1.166 54.303 53.050 0.146 0.000 0.904 135 N CB -0.048 38.508 38.487 0.115 0.000 1.016 135 N HN 0.275 nan 8.380 nan 0.000 0.448 136 S N -1.207 114.565 115.700 0.120 0.000 2.829 136 S HA -0.194 4.276 4.470 0.000 0.000 0.267 136 S C -0.409 174.220 174.600 0.048 0.000 1.293 136 S CA 1.244 59.429 58.200 -0.024 0.000 1.375 136 S CB -1.348 61.800 63.200 -0.087 0.000 1.700 136 S HN 0.545 nan 8.310 nan 0.000 0.668 137 D N 3.002 123.505 120.400 0.172 0.000 2.451 137 D HA 0.249 4.889 4.640 0.000 0.000 0.254 137 D C 0.052 176.517 176.300 0.274 0.000 1.204 137 D CA 0.434 54.568 54.000 0.223 0.000 0.896 137 D CB 0.289 41.271 40.800 0.304 0.000 1.136 137 D HN 0.218 nan 8.370 nan 0.000 0.499 138 D N 1.699 122.203 120.400 0.172 0.000 2.339 138 D HA 0.166 4.806 4.640 0.000 0.000 0.245 138 D C 1.088 177.475 176.300 0.146 0.000 1.115 138 D CA -0.256 53.834 54.000 0.151 0.000 0.917 138 D CB 0.884 41.726 40.800 0.070 0.000 1.192 138 D HN 0.426 nan 8.370 nan 0.000 0.428 139 I N -1.132 119.513 120.570 0.125 0.000 4.557 139 I HA 0.427 4.597 4.170 0.000 0.000 0.333 139 I C 0.858 177.049 176.117 0.123 0.000 1.332 139 I CA -0.335 61.046 61.300 0.134 0.000 1.240 139 I CB 0.262 38.323 38.000 0.100 0.000 1.312 139 I HN 0.509 nan 8.210 nan 0.000 0.457 140 G N 1.921 110.772 108.800 0.086 0.000 2.712 140 G HA2 -0.093 3.867 3.960 0.000 0.000 0.683 140 G HA3 -0.093 3.867 3.960 0.000 0.000 0.683 140 G C -0.777 174.080 174.900 -0.072 0.000 1.320 140 G CA -0.461 44.610 45.100 -0.048 0.000 0.847 140 G HN 0.105 nan 8.290 nan 0.000 0.553 141 V N 0.585 120.381 119.914 -0.196 0.000 2.546 141 V HA 0.667 4.787 4.120 0.000 0.000 0.284 141 V C 0.094 175.929 176.094 -0.432 0.000 1.050 141 V CA -0.004 62.212 62.300 -0.140 0.000 0.981 141 V CB 1.005 32.771 31.823 -0.095 0.000 0.990 141 V HN 0.588 nan 8.190 nan 0.000 0.474 142 F N 4.266 124.099 119.950 -0.195 0.000 2.508 142 F HA 0.692 5.220 4.527 0.000 0.000 0.325 142 F C -0.069 175.621 175.800 -0.183 0.000 1.090 142 F CA -0.674 57.115 58.000 -0.352 0.000 0.945 142 F CB 1.616 40.368 39.000 -0.414 0.000 1.156 142 F HN 0.177 nan 8.300 nan 0.000 0.463 143 L N 2.020 123.258 121.223 0.025 0.000 2.346 143 L HA 0.564 4.904 4.340 0.000 0.000 0.274 143 L C -0.024 176.943 176.870 0.161 0.000 1.007 143 L CA -0.779 54.122 54.840 0.101 0.000 0.818 143 L CB 2.241 44.345 42.059 0.075 0.000 1.284 143 L HN 0.741 nan 8.230 nan 0.000 0.424 144 S N 1.029 116.744 115.700 0.025 0.000 2.632 144 S HA 0.261 4.731 4.470 0.000 0.000 0.267 144 S C -0.114 174.458 174.600 -0.047 0.000 1.276 144 S CA -0.787 57.321 58.200 -0.154 0.000 0.998 144 S CB 1.130 64.082 63.200 -0.414 0.000 0.953 144 S HN 0.576 nan 8.310 nan 0.000 0.547 145 K N 1.320 121.729 120.400 0.015 0.000 2.187 145 K HA 0.135 4.455 4.320 0.000 0.000 0.242 145 K C -0.005 176.691 176.600 0.159 0.000 1.179 145 K CA -0.239 56.134 56.287 0.144 0.000 1.097 145 K CB -0.297 32.321 32.500 0.197 0.000 1.634 145 K HN 0.723 nan 8.250 nan 0.000 0.335 146 R N 2.518 123.042 120.500 0.039 0.000 1.560 146 R HA -0.198 4.142 4.340 0.000 0.000 0.370 146 R C -1.367 174.895 176.300 -0.062 0.000 1.301 146 R CA 0.568 56.651 56.100 -0.029 0.000 1.302 146 R CB -0.488 29.791 30.300 -0.036 0.000 3.629 146 R HN 0.536 nan 8.270 nan 0.000 0.474 147 I N 4.035 124.441 120.570 -0.273 0.000 2.646 147 I HA 0.338 4.508 4.170 0.000 0.000 0.299 147 I C -0.030 175.945 176.117 -0.236 0.000 1.036 147 I CA -0.898 60.164 61.300 -0.397 0.000 1.074 147 I CB 2.046 39.548 38.000 -0.829 0.000 1.258 147 I HN 0.469 nan 8.210 nan 0.000 0.430 148 K N 4.995 125.337 120.400 -0.096 0.000 2.293 148 K HA 0.442 4.762 4.320 0.000 0.000 0.267 148 K C -0.983 175.568 176.600 -0.081 0.000 1.010 148 K CA -0.541 55.648 56.287 -0.162 0.000 0.875 148 K CB 1.531 33.944 32.500 -0.145 0.000 1.106 148 K HN 0.416 nan 8.250 nan 0.000 0.450 149 V N 6.794 126.687 119.914 -0.036 0.000 2.617 149 V HA -0.001 4.119 4.120 0.000 0.000 0.304 149 V C 0.539 176.596 176.094 -0.061 0.000 1.040 149 V CA 0.382 62.682 62.300 0.001 0.000 1.149 149 V CB -0.050 31.768 31.823 -0.008 0.000 0.914 149 V HN 0.680 nan 8.190 nan 0.000 0.487 150 I N 2.281 122.834 120.570 -0.029 0.000 3.067 150 I HA 0.623 4.793 4.170 0.000 0.000 0.312 150 I C 0.849 176.984 176.117 0.031 0.000 1.073 150 I CA -0.543 60.752 61.300 -0.008 0.000 1.016 150 I CB 2.229 40.227 38.000 -0.003 0.000 1.227 150 I HN 0.518 nan 8.210 nan 0.000 0.456 151 S N 0.591 116.336 115.700 0.075 0.000 2.492 151 S HA 0.245 4.715 4.470 0.000 0.000 0.218 151 S C 0.418 175.127 174.600 0.180 0.000 1.016 151 S CA 0.115 58.418 58.200 0.172 0.000 0.916 151 S CB 0.008 63.332 63.200 0.206 0.000 0.791 151 S HN 0.790 nan 8.310 nan 0.000 0.513 152 K N 0.760 121.228 120.400 0.113 0.000 2.688 152 K HA 0.275 4.595 4.320 0.000 0.000 0.270 152 K C -3.522 173.132 176.600 0.089 0.000 1.013 152 K CA -1.150 55.199 56.287 0.103 0.000 0.924 152 K CB 0.881 33.434 32.500 0.089 0.000 1.378 152 K HN -0.182 nan 8.250 nan 0.000 0.402 153 P HA 0.002 nan 4.420 nan 0.000 0.256 153 P C -1.077 176.319 177.300 0.161 0.000 1.173 153 P CA 0.228 63.411 63.100 0.137 0.000 0.768 153 P CB 0.609 32.428 31.700 0.197 0.000 0.758 154 S N 3.983 119.755 115.700 0.120 0.000 2.411 154 S HA 0.143 4.613 4.470 0.000 0.000 0.304 154 S C 0.239 174.971 174.600 0.221 0.000 1.098 154 S CA -0.509 57.759 58.200 0.114 0.000 1.068 154 S CB -0.163 63.058 63.200 0.036 0.000 1.032 154 S HN 0.228 nan 8.310 nan 0.000 0.511 155 K N 3.803 124.363 120.400 0.266 0.000 2.110 155 K HA 0.131 4.451 4.320 0.000 0.000 0.260 155 K C -0.249 176.445 176.600 0.157 0.000 1.126 155 K CA -0.068 56.384 56.287 0.275 0.000 1.005 155 K CB 0.141 32.697 32.500 0.093 0.000 1.336 155 K HN 0.170 nan 8.250 nan 0.000 0.369 156 K N 2.549 123.038 120.400 0.147 0.000 2.376 156 K HA 0.291 4.611 4.320 0.000 0.000 0.257 156 K C -0.221 176.422 176.600 0.073 0.000 0.939 156 K CA -0.990 55.340 56.287 0.072 0.000 0.809 156 K CB 1.835 34.348 32.500 0.022 0.000 1.121 156 K HN 0.101 nan 8.250 nan 0.000 0.425 157 K N 0.801 121.239 120.400 0.062 0.000 2.118 157 K HA 0.044 4.364 4.320 0.000 0.000 0.240 157 K C 1.110 177.737 176.600 0.044 0.000 1.035 157 K CA 0.121 56.446 56.287 0.064 0.000 0.899 157 K CB 0.419 32.950 32.500 0.051 0.000 1.085 157 K HN 0.431 nan 8.250 nan 0.000 0.498 158 Q N -0.044 119.788 119.800 0.054 0.000 2.592 158 Q HA -0.102 4.238 4.340 0.000 0.000 0.219 158 Q C -0.488 175.529 176.000 0.029 0.000 0.984 158 Q CA 0.644 56.482 55.803 0.059 0.000 0.911 158 Q CB -0.149 28.624 28.738 0.058 0.000 0.962 158 Q HN 0.369 nan 8.270 nan 0.000 0.532 159 S N 0.246 115.951 115.700 0.009 0.000 2.429 159 S HA 0.070 4.540 4.470 0.000 0.000 0.292 159 S C -0.091 174.482 174.600 -0.044 0.000 1.183 159 S CA -0.497 57.699 58.200 -0.007 0.000 1.088 159 S CB 0.114 63.312 63.200 -0.003 0.000 1.018 159 S HN 0.248 nan 8.310 nan 0.000 0.511 160 L N 6.469 127.658 121.223 -0.057 0.000 2.919 160 L HA 0.163 4.503 4.340 0.000 0.000 0.242 160 L C 1.810 178.627 176.870 -0.088 0.000 1.366 160 L CA 0.514 55.269 54.840 -0.142 0.000 1.212 160 L CB -0.921 41.041 42.059 -0.162 0.000 1.604 160 L HN 0.696 nan 8.230 nan 0.000 0.433 161 K N -1.325 119.040 120.400 -0.059 0.000 2.031 161 K HA -0.133 4.187 4.320 0.000 0.000 0.205 161 K C 1.624 178.208 176.600 -0.027 0.000 1.049 161 K CA 1.117 57.387 56.287 -0.027 0.000 0.939 161 K CB -0.044 32.447 32.500 -0.015 0.000 0.717 161 K HN 0.200 nan 8.250 nan 0.000 0.438 162 N N 0.628 119.300 118.700 -0.046 0.000 2.290 162 N HA -0.092 4.648 4.740 0.000 0.000 0.179 162 N C 1.294 176.780 175.510 -0.040 0.000 1.016 162 N CA 1.471 54.500 53.050 -0.034 0.000 0.871 162 N CB 0.327 38.791 38.487 -0.037 0.000 0.987 162 N HN 0.393 nan 8.380 nan 0.000 0.431 163 A N 0.727 123.482 122.820 -0.107 0.000 2.621 163 A HA -0.343 3.977 4.320 0.000 0.000 0.235 163 A C 1.551 179.125 177.584 -0.017 0.000 0.477 163 A CA 2.238 54.205 52.037 -0.116 0.000 1.115 163 A CB -2.202 16.828 19.000 0.051 0.000 1.400 163 A HN 0.476 nan 8.150 nan 0.000 0.691 164 D N -0.355 120.051 120.400 0.010 0.000 2.182 164 D HA -0.054 4.586 4.640 0.000 0.000 0.201 164 D C 1.752 178.046 176.300 -0.010 0.000 0.986 164 D CA 1.678 55.694 54.000 0.027 0.000 0.847 164 D CB -0.218 40.605 40.800 0.039 0.000 0.942 164 D HN 0.677 nan 8.370 nan 0.000 0.467 165 L N -0.329 120.860 121.223 -0.057 0.000 2.270 165 L HA 0.039 4.379 4.340 0.000 0.000 0.210 165 L C 0.868 177.655 176.870 -0.138 0.000 1.104 165 L CA 0.039 54.823 54.840 -0.093 0.000 0.804 165 L CB 0.049 42.047 42.059 -0.102 0.000 0.937 165 L HN -0.002 nan 8.230 nan 0.000 0.450 166 C N 1.133 120.322 119.300 -0.185 0.000 2.629 166 C HA 0.218 4.678 4.460 0.000 0.000 0.410 166 C C 0.707 175.660 174.990 -0.061 0.000 1.339 166 C CA -1.293 57.575 59.018 -0.249 0.000 1.810 166 C CB -0.792 26.589 27.740 -0.599 0.000 2.549 166 C HN 0.091 nan 8.230 nan 0.000 0.589 167 I N 3.767 124.289 120.570 -0.080 0.000 2.421 167 I HA 0.289 4.459 4.170 0.000 0.000 0.291 167 I C 1.022 177.185 176.117 0.076 0.000 1.089 167 I CA 0.861 62.153 61.300 -0.013 0.000 1.354 167 I CB 0.070 38.030 38.000 -0.067 0.000 1.413 167 I HN 0.853 nan 8.210 nan 0.000 0.513 168 A N 4.940 127.838 122.820 0.129 0.000 2.257 168 A HA 0.594 4.914 4.320 0.000 0.000 0.289 168 A C 0.478 178.061 177.584 -0.002 0.000 1.095 168 A CA -0.426 51.645 52.037 0.057 0.000 0.836 168 A CB 0.665 19.599 19.000 -0.110 0.000 1.111 168 A HN 0.596 nan 8.150 nan 0.000 0.497 169 S N -1.080 114.599 115.700 -0.034 0.000 2.587 169 S HA 0.411 4.881 4.470 0.000 0.000 0.260 169 S C 1.598 176.226 174.600 0.047 0.000 1.353 169 S CA 1.018 59.229 58.200 0.019 0.000 0.995 169 S CB 0.008 63.223 63.200 0.025 0.000 0.912 169 S HN 2.487 nan 8.310 nan 0.000 0.568 170 G N 0.780 109.649 108.800 0.114 0.000 2.451 170 G HA2 -0.337 3.623 3.960 0.000 0.000 0.253 170 G HA3 -0.337 3.623 3.960 0.000 0.000 0.253 170 G C 0.591 175.584 174.900 0.155 0.000 1.033 170 G CA 1.409 46.602 45.100 0.155 0.000 0.633 170 G HN 1.746 nan 8.290 nan 0.000 0.537 171 T N 1.197 115.815 114.554 0.108 0.000 2.940 171 T HA 0.429 4.779 4.350 0.000 0.000 0.309 171 T C 0.729 175.498 174.700 0.115 0.000 1.056 171 T CA 0.613 62.783 62.100 0.118 0.000 1.137 171 T CB 0.890 69.787 68.868 0.048 0.000 0.976 171 T HN 0.849 nan 8.240 nan 0.000 0.547 172 K N 2.975 123.414 120.400 0.066 0.000 2.298 172 K HA 0.456 4.777 4.320 0.000 0.000 0.280 172 K C -0.193 176.345 176.600 -0.104 0.000 1.032 172 K CA -0.770 55.394 56.287 -0.206 0.000 0.958 172 K CB 0.917 33.078 32.500 -0.565 0.000 0.978 172 K HN 0.677 nan 8.250 nan 0.000 0.472 173 V N -1.937 117.937 119.914 -0.068 0.000 2.925 173 V HA 0.844 4.964 4.120 0.000 0.000 0.311 173 V C -0.877 175.266 176.094 0.081 0.000 1.104 173 V CA -0.997 61.305 62.300 0.003 0.000 0.954 173 V CB 1.642 33.482 31.823 0.028 0.000 1.022 173 V HN 1.000 nan 8.190 nan 0.000 0.427 174 A N 4.597 127.459 122.820 0.070 0.000 2.342 174 A HA 0.972 5.292 4.320 0.000 0.000 0.323 174 A C -0.892 176.779 177.584 0.145 0.000 1.125 174 A CA -0.701 51.427 52.037 0.151 0.000 0.785 174 A CB 1.287 20.308 19.000 0.034 0.000 1.221 174 A HN 1.686 nan 8.150 nan 0.000 0.463 175 L N 0.691 122.050 121.223 0.226 0.000 2.386 175 L HA 0.933 5.273 4.340 0.000 0.000 0.271 175 L C -0.595 176.555 176.870 0.466 0.000 0.993 175 L CA -0.695 54.260 54.840 0.192 0.000 0.819 175 L CB 0.924 43.004 42.059 0.034 0.000 1.294 175 L HN 0.620 nan 8.230 nan 0.000 0.414 176 F N -0.543 119.714 119.950 0.511 0.000 2.579 176 F HA 0.699 5.226 4.527 -0.000 0.000 0.324 176 F C -0.608 175.444 175.800 0.420 0.000 1.058 176 F CA -1.015 57.334 58.000 0.581 0.000 0.944 176 F CB 1.666 41.031 39.000 0.608 0.000 1.245 176 F HN 0.661 nan 8.300 nan 0.000 0.477 177 N N 2.463 121.389 118.700 0.376 0.000 2.399 177 N HA 0.451 5.191 4.740 0.000 0.000 0.280 177 N C -1.546 173.973 175.510 0.015 0.000 1.008 177 N CA -0.501 52.508 53.050 -0.069 0.000 0.894 177 N CB 1.585 39.640 38.487 -0.719 0.000 1.273 177 N HN 0.846 nan 8.380 nan 0.000 0.486 178 R N 2.252 122.797 120.500 0.075 0.000 2.803 178 R HA 0.603 4.943 4.340 0.000 0.000 0.276 178 R C -1.003 175.278 176.300 -0.031 0.000 0.978 178 R CA -0.824 55.297 56.100 0.036 0.000 0.939 178 R CB 1.751 32.131 30.300 0.133 0.000 1.179 178 R HN 0.356 nan 8.270 nan 0.000 0.472 179 L N 1.009 122.201 121.223 -0.052 0.000 2.386 179 L HA 0.478 4.818 4.340 0.000 0.000 0.271 179 L C 1.003 177.842 176.870 -0.051 0.000 0.993 179 L CA -0.508 54.289 54.840 -0.072 0.000 0.819 179 L CB 1.702 43.702 42.059 -0.098 0.000 1.294 179 L HN 0.691 nan 8.230 nan 0.000 0.414 180 R N 1.065 121.533 120.500 -0.053 0.000 4.018 180 R HA -0.285 4.055 4.340 0.000 0.000 0.412 180 R C 0.535 176.817 176.300 -0.030 0.000 1.112 180 R CA 1.192 57.266 56.100 -0.043 0.000 1.358 180 R CB -0.751 29.521 30.300 -0.046 0.000 1.925 180 R HN 0.813 nan 8.270 nan 0.000 0.561 181 S N -1.629 114.057 115.700 -0.023 0.000 3.129 181 S HA -0.124 4.346 4.470 0.000 0.000 0.268 181 S C -0.997 173.592 174.600 -0.018 0.000 1.362 181 S CA 0.737 58.929 58.200 -0.014 0.000 0.789 181 S CB -0.589 62.602 63.200 -0.015 0.000 1.037 181 S HN 0.449 nan 8.310 nan 0.000 0.737 182 Q N 1.206 120.994 119.800 -0.021 0.000 2.341 182 Q HA 0.607 4.947 4.340 0.000 0.000 0.268 182 Q C 1.058 177.045 176.000 -0.022 0.000 1.013 182 Q CA 0.510 56.298 55.803 -0.025 0.000 0.798 182 Q CB 1.562 30.284 28.738 -0.027 0.000 1.253 182 Q HN 0.300 nan 8.270 nan 0.000 0.457 183 T N 1.660 116.200 114.554 -0.025 0.000 2.736 183 T HA -0.227 4.123 4.350 0.000 0.000 0.265 183 T C 1.277 175.977 174.700 0.000 0.000 1.031 183 T CA 2.711 64.801 62.100 -0.016 0.000 1.155 183 T CB -0.060 68.792 68.868 -0.027 0.000 0.849 183 T HN 0.488 nan 8.240 nan 0.000 0.471 184 V N 0.440 120.350 119.914 -0.006 0.000 2.788 184 V HA 0.092 4.212 4.120 0.000 0.000 0.251 184 V C 2.690 178.767 176.094 -0.028 0.000 1.068 184 V CA 1.497 63.794 62.300 -0.004 0.000 1.090 184 V CB -0.995 30.827 31.823 -0.002 0.000 0.710 184 V HN 0.653 nan 8.190 nan 0.000 0.467 185 S N 0.538 116.213 115.700 -0.042 0.000 2.402 185 S HA -0.119 4.351 4.470 0.000 0.000 0.229 185 S C 1.160 175.697 174.600 -0.105 0.000 1.021 185 S CA 0.972 59.134 58.200 -0.064 0.000 0.974 185 S CB -1.489 61.673 63.200 -0.063 0.000 0.800 185 S HN 0.644 nan 8.310 nan 0.000 0.484 186 T N 3.466 117.947 114.554 -0.121 0.000 2.437 186 T HA -0.067 4.283 4.350 0.000 0.000 0.212 186 T C -0.036 174.418 174.700 -0.410 0.000 1.046 186 T CA 0.899 62.859 62.100 -0.232 0.000 1.191 186 T CB -0.439 68.287 68.868 -0.238 0.000 1.010 186 T HN 0.493 nan 8.240 nan 0.000 0.462 187 R N 2.208 122.455 120.500 -0.422 0.000 2.564 187 R HA 0.424 4.764 4.340 0.000 0.000 0.284 187 R C -1.306 174.858 176.300 -0.225 0.000 1.031 187 R CA -0.794 55.069 56.100 -0.396 0.000 0.904 187 R CB 1.743 31.939 30.300 -0.174 0.000 1.199 187 R HN 0.593 nan 8.270 nan 0.000 0.443 188 Y N 1.660 122.123 120.300 0.271 0.000 2.377 188 Y HA 0.315 4.865 4.550 0.000 0.000 0.339 188 Y C 0.520 176.678 175.900 0.430 0.000 1.011 188 Y CA -1.146 57.210 58.100 0.426 0.000 1.093 188 Y CB 1.235 39.942 38.460 0.413 0.000 1.201 188 Y HN 0.320 nan 8.280 nan 0.000 0.455 189 L N 5.526 127.136 121.223 0.644 0.000 2.698 189 L HA 0.008 4.348 4.340 0.000 0.000 0.272 189 L C -0.182 177.068 176.870 0.633 0.000 1.154 189 L CA 0.707 55.823 54.840 0.460 0.000 0.964 189 L CB -0.440 41.639 42.059 0.033 0.000 1.272 189 L HN 0.780 nan 8.230 nan 0.000 0.483 190 H N 4.015 123.341 119.070 0.427 0.000 2.834 190 H HA 0.518 5.074 4.556 0.000 0.000 0.369 190 H C -1.218 174.377 175.328 0.444 0.000 1.174 190 H CA -0.848 55.445 56.048 0.408 0.000 1.165 190 H CB 2.429 32.397 29.762 0.342 0.000 1.820 190 H HN 0.355 nan 8.280 nan 0.000 0.558 191 V N 1.366 120.918 119.914 -0.604 0.000 2.347 191 V HA 0.361 4.481 4.120 0.000 0.000 0.280 191 V C -0.023 175.652 176.094 -0.698 0.000 1.021 191 V CA -0.754 61.226 62.300 -0.533 0.000 0.847 191 V CB 1.156 32.709 31.823 -0.450 0.000 0.990 191 V HN 0.690 nan 8.190 nan 0.000 0.444 192 E N 3.760 123.713 120.200 -0.412 0.000 1.986 192 E HA 0.452 4.802 4.350 0.000 0.000 0.264 192 E C 1.254 177.709 176.600 -0.240 0.000 1.023 192 E CA 0.398 56.599 56.400 -0.330 0.000 0.834 192 E CB 0.851 30.280 29.700 -0.453 0.000 1.111 192 E HN 1.244 nan 8.360 nan 0.000 0.417 193 G N 2.622 111.300 108.800 -0.204 0.000 2.377 193 G HA2 -0.368 3.592 3.960 0.000 0.000 0.250 193 G HA3 -0.368 3.592 3.960 0.000 0.000 0.250 193 G C 0.840 175.639 174.900 -0.169 0.000 1.039 193 G CA 0.331 45.341 45.100 -0.150 0.000 0.625 193 G HN 0.852 nan 8.290 nan 0.000 0.526 194 G N -1.326 107.328 108.800 -0.242 0.000 3.987 194 G HA2 0.075 4.035 3.960 0.000 0.000 0.220 194 G HA3 0.075 4.035 3.960 0.000 0.000 0.220 194 G C -0.380 174.311 174.900 -0.347 0.000 0.871 194 G CA 0.513 45.449 45.100 -0.274 0.000 0.881 194 G HN 0.744 nan 8.290 nan 0.000 0.674 195 N N 1.122 119.652 118.700 -0.282 0.000 2.564 195 N HA 0.547 5.287 4.740 0.000 0.000 0.248 195 N C -0.331 175.116 175.510 -0.106 0.000 0.986 195 N CA -0.605 52.352 53.050 -0.155 0.000 0.921 195 N CB 0.323 38.793 38.487 -0.029 0.000 1.136 195 N HN 0.095 nan 8.380 nan 0.000 0.509 196 F N 2.445 122.419 119.950 0.041 0.000 2.623 196 F HA 0.044 4.571 4.527 -0.000 0.000 0.386 196 F C 1.684 177.608 175.800 0.207 0.000 1.068 196 F CA 0.417 58.478 58.000 0.102 0.000 1.265 196 F CB -0.099 38.926 39.000 0.041 0.000 1.026 196 F HN 0.581 nan 8.300 nan 0.000 0.568 197 H N 0.342 119.557 119.070 0.242 0.000 3.448 197 H HA 0.898 5.454 4.556 0.000 0.000 0.311 197 H C -1.460 174.039 175.328 0.284 0.000 1.666 197 H CA -1.241 54.940 56.048 0.223 0.000 1.221 197 H CB 1.647 31.506 29.762 0.163 0.000 1.749 197 H HN 0.550 nan 8.280 nan 0.000 0.659 198 A N 1.482 124.155 122.820 -0.245 0.000 2.943 198 A HA 0.380 4.700 4.320 0.000 0.000 0.327 198 A C -0.357 177.016 177.584 -0.352 0.000 1.141 198 A CA -0.336 51.590 52.037 -0.186 0.000 0.773 198 A CB 0.342 19.364 19.000 0.037 0.000 1.143 198 A HN 0.628 nan 8.150 nan 0.000 0.463 199 S N 0.621 116.006 115.700 -0.526 0.000 2.593 199 S HA 0.353 4.823 4.470 0.000 0.000 0.269 199 S C 1.264 175.867 174.600 0.005 0.000 1.334 199 S CA 0.389 58.514 58.200 -0.125 0.000 1.015 199 S CB 0.466 63.746 63.200 0.133 0.000 0.912 199 S HN 1.247 nan 8.310 nan 0.000 0.541 200 S N 2.283 118.009 115.700 0.044 0.000 2.574 200 S HA 0.334 4.804 4.470 0.000 0.000 0.242 200 S C 0.535 175.248 174.600 0.189 0.000 0.982 200 S CA -0.450 57.765 58.200 0.026 0.000 0.977 200 S CB 0.417 63.604 63.200 -0.022 0.000 0.814 200 S HN 0.622 nan 8.310 nan 0.000 0.464 201 Q N 0.412 120.359 119.800 0.245 0.000 2.445 201 Q HA 0.368 4.708 4.340 0.000 0.000 0.257 201 Q C -0.184 175.948 176.000 0.220 0.000 0.806 201 Q CA 0.668 56.618 55.803 0.244 0.000 0.987 201 Q CB 0.577 29.433 28.738 0.196 0.000 1.248 201 Q HN 0.318 nan 8.270 nan 0.000 0.542 202 Q N 0.307 120.185 119.800 0.130 0.000 2.312 202 Q HA 0.337 4.677 4.340 0.000 0.000 0.263 202 Q C -1.278 174.721 176.000 -0.000 0.000 0.995 202 Q CA -0.423 55.251 55.803 -0.215 0.000 0.853 202 Q CB 1.621 29.951 28.738 -0.679 0.000 1.300 202 Q HN 0.301 nan 8.270 nan 0.000 0.448 203 W N 1.546 122.729 121.300 -0.195 0.000 2.839 203 W HA 0.743 5.403 4.660 -0.000 0.000 0.334 203 W C -0.750 175.730 176.519 -0.065 0.000 1.064 203 W CA -1.334 55.978 57.345 -0.056 0.000 1.236 203 W CB 0.818 30.130 29.460 -0.248 0.000 1.405 203 W HN 0.612 nan 8.180 nan 0.000 0.478 204 G N 1.195 110.142 108.800 0.245 0.000 2.437 204 G HA2 0.637 4.597 3.960 0.000 0.000 0.319 204 G HA3 0.637 4.597 3.960 0.000 0.000 0.319 204 G C -1.306 173.351 174.900 -0.405 0.000 1.158 204 G CA -0.847 44.159 45.100 -0.157 0.000 0.899 204 G HN 0.790 nan 8.290 nan 0.000 0.502 205 A N 0.534 123.007 122.820 -0.578 0.000 2.287 205 A HA 0.783 5.103 4.320 0.000 0.000 0.317 205 A C -1.067 176.058 177.584 -0.764 0.000 1.220 205 A CA -0.598 51.153 52.037 -0.478 0.000 0.835 205 A CB 0.505 19.353 19.000 -0.254 0.000 1.180 205 A HN 0.505 nan 8.150 nan 0.000 0.500 206 F N 1.138 120.950 119.950 -0.230 0.000 2.480 206 F HA 0.617 5.144 4.527 0.000 0.000 0.329 206 F C -0.282 175.290 175.800 -0.379 0.000 1.091 206 F CA -0.712 57.125 58.000 -0.271 0.000 0.972 206 F CB 1.438 40.362 39.000 -0.127 0.000 1.150 206 F HN 0.473 nan 8.300 nan 0.000 0.467 207 F N 2.759 122.721 119.950 0.019 0.000 2.412 207 F HA 0.308 4.835 4.527 0.000 0.000 0.348 207 F C 0.450 176.062 175.800 -0.314 0.000 1.102 207 F CA -0.457 57.409 58.000 -0.223 0.000 1.196 207 F CB 0.728 39.477 39.000 -0.418 0.000 1.144 207 F HN 0.291 nan 8.300 nan 0.000 0.541 208 I N 4.831 125.348 120.570 -0.089 0.000 2.325 208 I HA 0.169 4.339 4.170 0.000 0.000 0.285 208 I C -0.282 175.813 176.117 -0.036 0.000 1.128 208 I CA -0.124 61.150 61.300 -0.044 0.000 1.261 208 I CB -0.969 37.041 38.000 0.017 0.000 1.529 208 I HN 0.388 nan 8.210 nan 0.000 0.557 209 H N 4.500 123.639 119.070 0.115 0.000 2.732 209 H HA 0.209 4.765 4.556 0.000 0.000 0.351 209 H C -0.210 175.155 175.328 0.061 0.000 1.090 209 H CA -0.312 55.784 56.048 0.079 0.000 1.431 209 H CB 1.384 31.191 29.762 0.075 0.000 1.447 209 H HN 0.351 nan 8.280 nan 0.000 0.582 210 L N 2.774 124.104 121.223 0.178 0.000 2.399 210 L HA 0.391 4.731 4.340 0.000 0.000 0.265 210 L C -0.552 176.380 176.870 0.102 0.000 1.089 210 L CA -0.174 54.733 54.840 0.111 0.000 0.802 210 L CB 0.629 42.738 42.059 0.083 0.000 1.180 210 L HN 0.468 nan 8.230 nan 0.000 0.454 211 L N 0.497 121.769 121.223 0.082 0.000 2.251 211 L HA 0.491 4.831 4.340 0.000 0.000 0.244 211 L C -1.107 175.796 176.870 0.056 0.000 1.095 211 L CA -1.133 53.751 54.840 0.072 0.000 0.910 211 L CB 1.720 43.826 42.059 0.079 0.000 1.516 211 L HN 0.449 nan 8.230 nan 0.000 0.429 212 D N 0.244 120.673 120.400 0.049 0.000 2.256 212 D HA 0.073 4.713 4.640 0.000 0.000 0.250 212 D C -0.146 176.176 176.300 0.037 0.000 1.093 212 D CA -0.210 53.813 54.000 0.038 0.000 0.882 212 D CB 1.980 42.798 40.800 0.031 0.000 1.185 212 D HN 0.462 nan 8.370 nan 0.000 0.437 213 D N 0.794 121.212 120.400 0.031 0.000 2.104 213 D HA -0.117 4.523 4.640 0.000 0.000 0.194 213 D C -0.059 176.257 176.300 0.027 0.000 0.994 213 D CA 1.259 55.275 54.000 0.027 0.000 0.830 213 D CB 0.086 40.898 40.800 0.019 0.000 0.959 213 D HN 0.392 nan 8.370 nan 0.000 0.452 214 D N 0.681 121.095 120.400 0.023 0.000 2.256 214 D HA 0.232 4.872 4.640 0.000 0.000 0.250 214 D C -0.037 176.278 176.300 0.025 0.000 1.093 214 D CA 0.037 54.050 54.000 0.022 0.000 0.882 214 D CB 0.954 41.763 40.800 0.016 0.000 1.185 214 D HN -0.129 nan 8.370 nan 0.000 0.437 215 E N 0.529 120.745 120.200 0.027 0.000 2.238 215 E HA 0.371 4.721 4.350 0.000 0.000 0.267 215 E C -0.144 176.472 176.600 0.025 0.000 0.887 215 E CA -0.525 55.894 56.400 0.030 0.000 0.769 215 E CB 1.972 31.695 29.700 0.037 0.000 1.187 215 E HN 0.483 nan 8.360 nan 0.000 0.416 216 S N 1.304 117.019 115.700 0.026 0.000 2.505 216 S HA 0.284 4.754 4.470 0.000 0.000 0.273 216 S C 0.485 175.101 174.600 0.027 0.000 1.123 216 S CA -0.589 57.624 58.200 0.021 0.000 1.006 216 S CB 0.359 63.568 63.200 0.014 0.000 1.243 216 S HN 0.476 nan 8.310 nan 0.000 0.498 217 E N 0.531 120.746 120.200 0.025 0.000 2.435 217 E HA 0.159 4.509 4.350 0.000 0.000 0.256 217 E C 1.059 177.689 176.600 0.050 0.000 1.245 217 E CA 0.165 56.584 56.400 0.031 0.000 0.989 217 E CB -0.378 29.338 29.700 0.025 0.000 0.983 217 E HN 0.818 nan 8.360 nan 0.000 0.480 218 G N 0.045 108.878 108.800 0.054 0.000 3.061 218 G HA2 -0.056 3.904 3.960 0.000 0.000 0.208 218 G HA3 -0.056 3.904 3.960 0.000 0.000 0.208 218 G C 0.480 175.456 174.900 0.127 0.000 1.175 218 G CA 0.020 45.163 45.100 0.072 0.000 0.812 218 G HN 0.356 nan 8.290 nan 0.000 0.523 219 E N -0.254 120.029 120.200 0.138 0.000 2.604 219 E HA 0.220 4.570 4.350 0.000 0.000 0.201 219 E C 0.295 176.967 176.600 0.120 0.000 0.728 219 E CA -0.577 55.956 56.400 0.221 0.000 1.030 219 E CB 0.340 30.124 29.700 0.139 0.000 1.759 219 E HN 0.031 nan 8.360 nan 0.000 0.377 220 E N 0.103 120.224 120.200 -0.132 0.000 2.604 220 E HA -0.236 4.114 4.350 0.000 0.000 0.255 220 E C -0.260 176.156 176.600 -0.306 0.000 1.164 220 E CA 0.571 56.782 56.400 -0.314 0.000 0.737 220 E CB -2.939 26.674 29.700 -0.145 0.000 1.317 220 E HN 0.373 nan 8.360 nan 0.000 0.417 221 F N 1.100 121.043 119.950 -0.012 0.000 2.355 221 F HA 0.096 4.623 4.527 0.000 0.000 0.365 221 F C 1.102 176.876 175.800 -0.044 0.000 1.075 221 F CA 0.385 58.374 58.000 -0.018 0.000 0.959 221 F CB -0.803 38.191 39.000 -0.009 0.000 0.913 221 F HN -0.087 nan 8.300 nan 0.000 0.539 222 T N 2.348 116.927 114.554 0.041 0.000 2.744 222 T HA 0.627 4.977 4.350 0.000 0.000 0.291 222 T C 0.097 174.811 174.700 0.024 0.000 0.957 222 T CA -0.701 61.397 62.100 -0.003 0.000 1.002 222 T CB 1.034 69.885 68.868 -0.029 0.000 0.919 222 T HN 0.722 nan 8.240 nan 0.000 0.468 223 V N 1.744 121.658 119.914 -0.001 0.000 3.170 223 V HA 0.779 4.899 4.120 0.000 0.000 0.309 223 V C 0.200 176.302 176.094 0.014 0.000 1.071 223 V CA -1.133 61.170 62.300 0.007 0.000 1.063 223 V CB 0.780 32.572 31.823 -0.052 0.000 1.123 223 V HN 0.953 nan 8.190 nan 0.000 0.464 224 R N -0.173 120.347 120.500 0.032 0.000 2.950 224 R HA 0.551 4.891 4.340 0.000 0.000 0.253 224 R C -0.689 175.623 176.300 0.019 0.000 1.168 224 R CA -0.630 55.484 56.100 0.025 0.000 1.014 224 R CB 1.309 31.630 30.300 0.034 0.000 1.228 224 R HN 0.931 nan 8.270 nan 0.000 0.487 225 D N -0.749 119.655 120.400 0.007 0.000 2.539 225 D HA 0.449 5.089 4.640 0.000 0.000 0.280 225 D C 0.234 176.520 176.300 -0.024 0.000 1.208 225 D CA 0.532 54.522 54.000 -0.017 0.000 1.088 225 D CB 0.580 41.366 40.800 -0.024 0.000 1.149 225 D HN 0.628 nan 8.370 nan 0.000 0.596 226 G N -1.054 107.699 108.800 -0.080 0.000 2.877 226 G HA2 -0.244 3.716 3.960 0.000 0.000 0.279 226 G HA3 -0.244 3.716 3.960 0.000 0.000 0.279 226 G C -0.692 174.118 174.900 -0.150 0.000 1.431 226 G CA -0.431 44.608 45.100 -0.102 0.000 0.883 226 G HN 0.363 nan 8.290 nan 0.000 0.547 227 Y N -0.953 119.338 120.300 -0.014 0.000 2.260 227 Y HA 0.544 5.094 4.550 0.000 0.000 0.339 227 Y C 1.559 177.343 175.900 -0.193 0.000 1.317 227 Y CA -0.137 57.883 58.100 -0.134 0.000 1.514 227 Y CB 0.583 38.904 38.460 -0.232 0.000 1.382 227 Y HN 0.455 nan 8.280 nan 0.000 0.581 228 I N 1.385 121.902 120.570 -0.088 0.000 2.354 228 I HA 0.238 4.408 4.170 0.000 0.000 0.292 228 I C -0.934 174.972 176.117 -0.352 0.000 0.989 228 I CA -0.565 60.652 61.300 -0.139 0.000 1.188 228 I CB 0.880 38.827 38.000 -0.089 0.000 1.342 228 I HN 0.558 nan 8.210 nan 0.000 0.457 229 H N 4.262 123.297 119.070 -0.058 0.000 2.529 229 H HA 0.388 4.944 4.556 0.000 0.000 0.348 229 H C -0.999 174.284 175.328 -0.074 0.000 1.152 229 H CA -0.518 55.480 56.048 -0.084 0.000 1.202 229 H CB 1.092 30.854 29.762 -0.001 0.000 1.562 229 H HN 0.352 nan 8.280 nan 0.000 0.515 230 Y N 0.878 121.243 120.300 0.107 0.000 2.712 230 Y HA 0.157 4.707 4.550 0.000 0.000 0.333 230 Y C 1.672 177.591 175.900 0.031 0.000 1.225 230 Y CA 1.603 59.725 58.100 0.037 0.000 1.499 230 Y CB 0.409 38.888 38.460 0.032 0.000 1.288 230 Y HN 1.039 nan 8.280 nan 0.000 0.575 231 G N 1.608 110.510 108.800 0.171 0.000 2.307 231 G HA2 -0.256 3.704 3.960 0.000 0.000 0.210 231 G HA3 -0.256 3.704 3.960 0.000 0.000 0.210 231 G C 0.157 175.087 174.900 0.050 0.000 1.005 231 G CA -0.275 44.874 45.100 0.082 0.000 0.634 231 G HN 0.541 nan 8.290 nan 0.000 0.496 232 Q N 1.170 121.006 119.800 0.060 0.000 2.540 232 Q HA 0.518 4.858 4.340 0.000 0.000 0.256 232 Q C 0.233 176.252 176.000 0.031 0.000 1.084 232 Q CA 1.140 56.972 55.803 0.048 0.000 0.956 232 Q CB 0.410 29.184 28.738 0.061 0.000 1.303 232 Q HN 0.285 nan 8.270 nan 0.000 0.509 233 T N 1.495 116.074 114.554 0.042 0.000 2.767 233 T HA 0.501 4.851 4.350 0.000 0.000 0.288 233 T C -1.044 173.689 174.700 0.055 0.000 0.963 233 T CA -0.666 61.462 62.100 0.046 0.000 1.019 233 T CB 0.445 69.345 68.868 0.054 0.000 0.923 233 T HN 0.417 nan 8.240 nan 0.000 0.468 234 V N 1.336 121.284 119.914 0.057 0.000 2.524 234 V HA 0.599 4.719 4.120 0.000 0.000 0.297 234 V C -0.335 175.809 176.094 0.083 0.000 1.035 234 V CA -1.236 61.110 62.300 0.077 0.000 0.867 234 V CB 1.374 33.237 31.823 0.066 0.000 1.004 234 V HN 0.719 nan 8.190 nan 0.000 0.426 235 K N 4.149 124.598 120.400 0.081 0.000 2.154 235 K HA 0.770 5.090 4.320 0.000 0.000 0.264 235 K C -0.861 175.764 176.600 0.043 0.000 1.008 235 K CA -0.663 55.649 56.287 0.041 0.000 0.937 235 K CB 1.138 33.655 32.500 0.028 0.000 1.002 235 K HN 0.878 nan 8.250 nan 0.000 0.469 236 L N 1.436 122.646 121.223 -0.021 0.000 2.404 236 L HA 0.489 4.829 4.340 0.000 0.000 0.272 236 L C -0.851 176.059 176.870 0.068 0.000 0.980 236 L CA -1.280 53.557 54.840 -0.006 0.000 0.836 236 L CB 1.608 43.596 42.059 -0.119 0.000 1.238 236 L HN 0.161 nan 8.230 nan 0.000 0.408 237 V N 1.810 121.834 119.914 0.183 0.000 2.427 237 V HA 0.240 4.360 4.120 0.000 0.000 0.286 237 V C 0.157 176.465 176.094 0.358 0.000 1.034 237 V CA -0.415 62.031 62.300 0.244 0.000 0.893 237 V CB 1.900 33.854 31.823 0.218 0.000 0.982 237 V HN 0.960 nan 8.190 nan 0.000 0.452 238 C N 4.566 124.070 119.300 0.340 0.000 2.514 238 C HA 0.249 4.709 4.460 0.000 0.000 0.392 238 C C 2.085 177.140 174.990 0.108 0.000 1.294 238 C CA 0.223 59.348 59.018 0.179 0.000 1.957 238 C CB 0.412 28.251 27.740 0.166 0.000 2.541 238 C HN 1.111 nan 8.230 nan 0.000 0.569 239 S N 3.933 119.637 115.700 0.008 0.000 2.402 239 S HA -0.154 4.316 4.470 0.000 0.000 0.229 239 S C 1.740 176.342 174.600 0.003 0.000 1.021 239 S CA 1.466 59.729 58.200 0.105 0.000 0.974 239 S CB -0.636 62.605 63.200 0.069 0.000 0.800 239 S HN 0.941 nan 8.310 nan 0.000 0.484 240 V N 3.223 123.082 119.914 -0.093 0.000 2.216 240 V HA -0.162 3.958 4.120 0.000 0.000 0.243 240 V C 2.602 178.662 176.094 -0.056 0.000 1.044 240 V CA 2.831 65.077 62.300 -0.089 0.000 0.995 240 V CB -1.371 30.378 31.823 -0.124 0.000 0.633 240 V HN 0.778 nan 8.190 nan 0.000 0.446 241 T N -3.458 111.052 114.554 -0.073 0.000 3.065 241 T HA 0.372 4.722 4.350 0.000 0.000 0.252 241 T C 1.723 176.411 174.700 -0.020 0.000 1.099 241 T CA 1.117 63.175 62.100 -0.070 0.000 1.063 241 T CB 0.419 69.199 68.868 -0.147 0.000 0.948 241 T HN 1.698 nan 8.240 nan 0.000 0.506 242 G N 1.413 110.227 108.800 0.022 0.000 2.284 242 G HA2 -0.254 3.706 3.960 0.000 0.000 0.247 242 G HA3 -0.254 3.706 3.960 0.000 0.000 0.247 242 G C 0.269 175.210 174.900 0.069 0.000 1.012 242 G CA 0.192 45.328 45.100 0.059 0.000 0.618 242 G HN 0.464 nan 8.290 nan 0.000 0.521 243 M N 1.190 120.820 119.600 0.049 0.000 2.228 243 M HA 0.511 4.991 4.480 0.000 0.000 0.303 243 M C 0.691 177.096 176.300 0.175 0.000 1.099 243 M CA 0.993 56.345 55.300 0.086 0.000 1.171 243 M CB 0.404 33.002 32.600 -0.004 0.000 1.412 243 M HN 1.055 nan 8.290 nan 0.000 0.447 244 A N 2.606 125.537 122.820 0.186 0.000 2.449 244 A HA 0.763 5.083 4.320 0.000 0.000 0.302 244 A C -0.964 176.659 177.584 0.065 0.000 1.048 244 A CA -0.756 51.342 52.037 0.101 0.000 0.708 244 A CB 1.301 20.264 19.000 -0.062 0.000 1.274 244 A HN 0.792 nan 8.150 nan 0.000 0.410 245 L N 2.346 123.501 121.223 -0.114 0.000 2.375 245 L HA 0.372 4.712 4.340 0.000 0.000 0.271 245 L C -1.911 174.845 176.870 -0.191 0.000 1.107 245 L CA -1.904 52.746 54.840 -0.317 0.000 0.806 245 L CB 1.291 43.032 42.059 -0.530 0.000 1.146 245 L HN 0.481 nan 8.230 nan 0.000 0.447 246 P HA -0.021 nan 4.420 nan 0.000 0.270 246 P C -1.011 176.236 177.300 -0.088 0.000 1.221 246 P CA -0.098 62.938 63.100 -0.107 0.000 0.788 246 P CB 0.297 31.928 31.700 -0.115 0.000 0.904 247 R N 1.492 121.965 120.500 -0.044 0.000 2.446 247 R HA 0.155 4.495 4.340 0.000 0.000 0.314 247 R C -0.277 176.014 176.300 -0.016 0.000 1.003 247 R CA -0.243 55.851 56.100 -0.011 0.000 1.018 247 R CB -0.422 29.887 30.300 0.016 0.000 0.945 247 R HN 0.306 nan 8.270 nan 0.000 0.419 248 L N 4.099 125.336 121.223 0.024 0.000 2.332 248 L HA 0.557 4.897 4.340 0.000 0.000 0.269 248 L C 0.340 177.244 176.870 0.057 0.000 1.016 248 L CA -1.026 53.852 54.840 0.063 0.000 0.809 248 L CB 1.067 43.276 42.059 0.249 0.000 1.280 248 L HN 0.578 nan 8.230 nan 0.000 0.447 249 I N 2.544 123.132 120.570 0.030 0.000 2.411 249 I HA 0.334 4.504 4.170 0.000 0.000 0.284 249 I C -0.023 176.008 176.117 -0.143 0.000 1.012 249 I CA -0.497 60.798 61.300 -0.008 0.000 1.119 249 I CB 1.659 39.706 38.000 0.077 0.000 1.261 249 I HN 0.450 nan 8.210 nan 0.000 0.448 250 I N 4.836 125.274 120.570 -0.220 0.000 2.471 250 I HA 0.462 4.632 4.170 0.000 0.000 0.286 250 I C -0.157 175.950 176.117 -0.017 0.000 1.079 250 I CA -0.139 60.966 61.300 -0.324 0.000 1.398 250 I CB 0.208 38.010 38.000 -0.329 0.000 1.403 250 I HN 0.517 nan 8.210 nan 0.000 0.530 251 R N 4.410 124.912 120.500 0.004 0.000 2.744 251 R HA 0.491 4.831 4.340 0.000 0.000 0.279 251 R C -0.709 175.485 176.300 -0.176 0.000 0.977 251 R CA -1.190 54.918 56.100 0.013 0.000 0.906 251 R CB 2.178 32.497 30.300 0.031 0.000 1.197 251 R HN 0.590 nan 8.270 nan 0.000 0.463 252 K N 0.680 120.691 120.400 -0.647 0.000 2.188 252 K HA 0.244 4.564 4.320 0.000 0.000 0.246 252 K C -0.767 175.645 176.600 -0.313 0.000 1.026 252 K CA -0.104 55.675 56.287 -0.846 0.000 0.871 252 K CB 0.739 32.647 32.500 -0.988 0.000 1.042 252 K HN 0.310 nan 8.250 nan 0.000 0.509 253 V N 1.644 121.414 119.914 -0.241 0.000 2.777 253 V HA 0.276 4.396 4.120 0.000 0.000 0.306 253 V C -2.045 173.973 176.094 -0.126 0.000 1.112 253 V CA -0.651 61.572 62.300 -0.128 0.000 0.917 253 V CB 1.978 33.771 31.823 -0.050 0.000 1.018 253 V HN 0.896 nan 8.190 nan 0.000 0.426 254 D N 4.579 124.917 120.400 -0.102 0.000 2.593 254 D HA 0.441 5.081 4.640 0.000 0.000 0.251 254 D C -0.251 176.010 176.300 -0.065 0.000 1.140 254 D CA -0.440 53.508 54.000 -0.086 0.000 0.855 254 D CB 1.794 42.542 40.800 -0.086 0.000 1.267 254 D HN 0.595 nan 8.370 nan 0.000 0.532 255 K N 3.302 123.668 120.400 -0.056 0.000 4.040 255 K HA -0.229 4.091 4.320 0.000 0.000 0.279 255 K C 0.276 176.846 176.600 -0.049 0.000 0.890 255 K CA 1.084 57.342 56.287 -0.048 0.000 0.782 255 K CB -0.835 31.640 32.500 -0.042 0.000 1.613 255 K HN 0.595 nan 8.250 nan 0.000 0.440 256 Q N -2.095 117.674 119.800 -0.053 0.000 2.378 256 Q HA -0.296 4.044 4.340 0.000 0.000 0.296 256 Q C -0.998 174.969 176.000 -0.054 0.000 1.209 256 Q CA 2.023 57.793 55.803 -0.055 0.000 0.910 256 Q CB -2.588 26.114 28.738 -0.060 0.000 1.240 256 Q HN 0.692 nan 8.270 nan 0.000 0.499 257 T N -3.219 111.300 114.554 -0.058 0.000 2.840 257 T HA 0.760 5.110 4.350 0.000 0.000 0.287 257 T C -0.123 174.537 174.700 -0.067 0.000 0.991 257 T CA -0.324 61.739 62.100 -0.062 0.000 0.964 257 T CB 2.058 70.894 68.868 -0.054 0.000 0.954 257 T HN 0.603 nan 8.240 nan 0.000 0.438 258 A N 5.513 128.291 122.820 -0.071 0.000 2.798 258 A HA 0.557 4.877 4.320 0.000 0.000 0.316 258 A C 0.732 178.298 177.584 -0.031 0.000 1.506 258 A CA -0.901 51.113 52.037 -0.039 0.000 1.162 258 A CB -0.763 18.242 19.000 0.007 0.000 1.138 258 A HN 0.973 nan 8.150 nan 0.000 0.532 259 L N 2.380 123.563 121.223 -0.067 0.000 2.654 259 L HA -0.010 4.330 4.340 0.000 0.000 0.271 259 L C 1.066 177.906 176.870 -0.051 0.000 1.169 259 L CA -0.265 54.536 54.840 -0.065 0.000 0.947 259 L CB -0.379 41.627 42.059 -0.088 0.000 1.232 259 L HN 0.603 nan 8.230 nan 0.000 0.486 260 L N 1.773 122.978 121.223 -0.030 0.000 2.141 260 L HA -0.059 4.281 4.340 0.000 0.000 0.209 260 L C 0.575 177.427 176.870 -0.029 0.000 1.094 260 L CA 1.073 55.896 54.840 -0.028 0.000 0.763 260 L CB -0.268 41.766 42.059 -0.042 0.000 0.908 260 L HN 0.720 nan 8.230 nan 0.000 0.437 261 D N 1.350 121.733 120.400 -0.028 0.000 2.973 261 D HA 0.304 4.944 4.640 0.000 0.000 0.263 261 D C 0.082 176.377 176.300 -0.009 0.000 1.266 261 D CA 0.152 54.143 54.000 -0.016 0.000 0.975 261 D CB 0.798 41.588 40.800 -0.017 0.000 1.032 261 D HN 0.039 nan 8.370 nan 0.000 0.510 262 A N 1.399 124.220 122.820 0.002 0.000 2.280 262 A HA 0.329 4.649 4.320 0.000 0.000 0.320 262 A C 0.647 178.305 177.584 0.125 0.000 1.366 262 A CA -0.697 51.358 52.037 0.030 0.000 0.938 262 A CB 0.343 19.298 19.000 -0.074 0.000 1.157 262 A HN 0.139 nan 8.150 nan 0.000 0.536 263 D N 1.715 122.176 120.400 0.102 0.000 2.349 263 D HA -0.006 4.634 4.640 0.000 0.000 0.214 263 D C 0.019 176.402 176.300 0.137 0.000 1.063 263 D CA -0.039 54.015 54.000 0.091 0.000 0.847 263 D CB 0.219 41.037 40.800 0.030 0.000 0.933 263 D HN 0.551 nan 8.370 nan 0.000 0.513 264 D N 0.385 120.915 120.400 0.216 0.000 2.348 264 D HA 0.220 4.860 4.640 0.000 0.000 0.249 264 D C -2.592 173.877 176.300 0.282 0.000 1.110 264 D CA -1.832 52.316 54.000 0.247 0.000 0.967 264 D CB 0.845 41.775 40.800 0.217 0.000 1.139 264 D HN -0.044 nan 8.370 nan 0.000 0.466 265 P HA 0.103 nan 4.420 nan 0.000 0.290 265 P C -0.161 176.957 177.300 -0.303 0.000 1.276 265 P CA -0.705 62.290 63.100 -0.175 0.000 0.808 265 P CB 0.990 32.491 31.700 -0.333 0.000 0.966 266 V N 2.790 122.365 119.914 -0.564 0.000 2.441 266 V HA -0.006 4.114 4.120 0.000 0.000 0.279 266 V C 1.265 177.112 176.094 -0.412 0.000 0.990 266 V CA 0.848 62.763 62.300 -0.641 0.000 1.116 266 V CB -0.683 30.782 31.823 -0.597 0.000 0.977 266 V HN 0.638 nan 8.190 nan 0.000 0.470 267 S N 3.662 119.051 115.700 -0.518 0.000 2.686 267 S HA 0.399 4.869 4.470 0.000 0.000 0.270 267 S C -0.108 174.135 174.600 -0.595 0.000 1.194 267 S CA -0.565 57.268 58.200 -0.612 0.000 0.990 267 S CB 1.385 64.188 63.200 -0.661 0.000 1.029 267 S HN 0.801 nan 8.310 nan 0.000 0.560 268 Q N 0.857 120.439 119.800 -0.364 0.000 2.288 268 Q HA 0.465 4.805 4.340 0.000 0.000 0.254 268 Q C -0.316 175.631 176.000 -0.088 0.000 0.932 268 Q CA 0.282 55.979 55.803 -0.177 0.000 0.902 268 Q CB 0.215 28.888 28.738 -0.108 0.000 1.203 268 Q HN 0.688 nan 8.270 nan 0.000 0.415 269 L N 3.527 124.751 121.223 0.002 0.000 3.550 269 L HA -0.291 4.049 4.340 0.000 0.000 0.523 269 L C -0.935 176.064 176.870 0.215 0.000 1.312 269 L CA 0.229 55.125 54.840 0.093 0.000 0.864 269 L CB -1.477 40.650 42.059 0.114 0.000 1.592 269 L HN 0.825 nan 8.230 nan 0.000 0.859 270 H N 1.006 120.100 119.070 0.039 0.000 2.492 270 H HA 0.405 4.961 4.556 0.000 0.000 0.345 270 H C -0.029 175.350 175.328 0.085 0.000 1.136 270 H CA -1.234 54.865 56.048 0.086 0.000 1.202 270 H CB 1.309 31.171 29.762 0.166 0.000 1.524 270 H HN 0.066 nan 8.280 nan 0.000 0.506 271 K N 2.351 122.813 120.400 0.104 0.000 2.237 271 K HA 0.269 4.589 4.320 0.000 0.000 0.270 271 K C 0.034 176.699 176.600 0.108 0.000 1.015 271 K CA -0.163 56.167 56.287 0.072 0.000 0.949 271 K CB 1.103 33.604 32.500 0.001 0.000 0.976 271 K HN 0.662 nan 8.250 nan 0.000 0.472 272 C N -1.679 117.723 119.300 0.171 0.000 3.266 272 C HA 0.897 5.357 4.460 0.000 0.000 0.369 272 C C -1.367 173.788 174.990 0.276 0.000 1.580 272 C CA -0.733 58.389 59.018 0.173 0.000 1.165 272 C CB 1.160 29.037 27.740 0.227 0.000 1.835 272 C HN 0.904 nan 8.230 nan 0.000 0.433 273 A N -0.223 122.741 122.820 0.240 0.000 2.594 273 A HA 0.836 5.156 4.320 0.000 0.000 0.295 273 A C -1.663 176.063 177.584 0.238 0.000 1.071 273 A CA -0.360 51.952 52.037 0.459 0.000 0.685 273 A CB 0.830 20.149 19.000 0.530 0.000 1.285 273 A HN 1.021 nan 8.150 nan 0.000 0.405 274 F N 1.481 121.557 119.950 0.210 0.000 2.325 274 F HA 0.332 4.859 4.527 0.000 0.000 0.369 274 F C -0.251 175.379 175.800 -0.283 0.000 1.095 274 F CA -0.314 57.667 58.000 -0.032 0.000 1.082 274 F CB 1.163 40.111 39.000 -0.088 0.000 1.289 274 F HN 0.643 nan 8.300 nan 0.000 0.462 275 Y N 5.067 124.999 120.300 -0.615 0.000 2.537 275 Y HA 0.200 4.750 4.550 0.000 0.000 0.339 275 Y C -0.096 175.628 175.900 -0.293 0.000 1.066 275 Y CA -0.708 56.889 58.100 -0.838 0.000 1.357 275 Y CB 0.336 38.321 38.460 -0.792 0.000 1.175 275 Y HN 0.295 nan 8.280 nan 0.000 0.525 276 L N 7.576 128.460 121.223 -0.565 0.000 2.534 276 L HA -0.026 4.314 4.340 0.000 0.000 0.271 276 L C 0.351 176.784 176.870 -0.728 0.000 1.178 276 L CA 0.160 54.728 54.840 -0.454 0.000 0.907 276 L CB -0.202 41.663 42.059 -0.323 0.000 1.164 276 L HN 0.714 nan 8.230 nan 0.000 0.482 277 K N 2.712 122.916 120.400 -0.327 0.000 2.489 277 K HA 0.009 4.329 4.320 0.000 0.000 0.278 277 K C -0.033 176.474 176.600 -0.156 0.000 1.000 277 K CA -0.212 55.993 56.287 -0.137 0.000 1.012 277 K CB 0.200 32.707 32.500 0.011 0.000 0.903 277 K HN 0.502 nan 8.250 nan 0.000 0.485 278 D N 1.416 121.799 120.400 -0.028 0.000 2.689 278 D HA -0.147 4.493 4.640 0.000 0.000 0.237 278 D C -0.397 175.867 176.300 -0.060 0.000 1.148 278 D CA 1.794 55.795 54.000 0.003 0.000 0.656 278 D CB -1.796 39.013 40.800 0.016 0.000 1.050 278 D HN 0.868 nan 8.370 nan 0.000 0.426 279 T N -3.256 111.219 114.554 -0.132 0.000 3.393 279 T HA 0.363 4.713 4.350 0.000 0.000 0.298 279 T C 0.622 175.293 174.700 -0.049 0.000 1.004 279 T CA -0.158 61.876 62.100 -0.110 0.000 0.956 279 T CB 1.526 70.294 68.868 -0.166 0.000 1.182 279 T HN 0.159 nan 8.240 nan 0.000 0.497 280 E N 1.473 121.687 120.200 0.023 0.000 2.823 280 E HA -0.223 4.127 4.350 0.000 0.000 0.274 280 E C 0.363 177.083 176.600 0.200 0.000 1.344 280 E CA 0.504 56.953 56.400 0.083 0.000 1.555 280 E CB -0.939 28.786 29.700 0.041 0.000 1.959 280 E HN 0.401 nan 8.360 nan 0.000 0.567 281 R N 0.675 121.291 120.500 0.193 0.000 2.507 281 R HA 0.257 4.597 4.340 0.000 0.000 0.298 281 R C 0.398 176.920 176.300 0.371 0.000 0.999 281 R CA -0.122 56.188 56.100 0.350 0.000 1.082 281 R CB 0.234 30.653 30.300 0.200 0.000 1.246 281 R HN 0.167 nan 8.270 nan 0.000 0.553 282 M N 0.825 120.531 119.600 0.177 0.000 2.252 282 M HA 0.033 4.513 4.480 0.000 0.000 0.333 282 M C -0.441 176.016 176.300 0.262 0.000 1.111 282 M CA 0.909 56.300 55.300 0.152 0.000 1.140 282 M CB 0.240 32.848 32.600 0.013 0.000 1.538 282 M HN -0.049 nan 8.290 nan 0.000 0.448 283 Y N 1.090 121.448 120.300 0.097 0.000 2.693 283 Y HA 0.574 5.124 4.550 0.000 0.000 0.331 283 Y C -0.330 175.665 175.900 0.159 0.000 1.092 283 Y CA -1.371 56.826 58.100 0.162 0.000 1.131 283 Y CB 1.098 39.714 38.460 0.260 0.000 1.318 283 Y HN 0.538 nan 8.280 nan 0.000 0.510 284 L N 1.806 123.233 121.223 0.339 0.000 2.282 284 L HA 0.763 5.103 4.340 0.000 0.000 0.288 284 L C -0.879 176.236 176.870 0.409 0.000 1.033 284 L CA -0.720 54.273 54.840 0.256 0.000 0.807 284 L CB 1.018 43.114 42.059 0.062 0.000 1.209 284 L HN 0.638 nan 8.230 nan 0.000 0.423 285 C N 6.009 125.499 119.300 0.317 0.000 2.797 285 C HA 0.519 4.979 4.460 0.000 0.000 0.306 285 C C -0.408 174.663 174.990 0.136 0.000 1.207 285 C CA -1.058 58.088 59.018 0.213 0.000 1.507 285 C CB 1.546 29.350 27.740 0.106 0.000 2.028 285 C HN 1.061 nan 8.230 nan 0.000 0.475 286 L N 5.014 126.201 121.223 -0.060 0.000 2.455 286 L HA 0.358 4.698 4.340 0.000 0.000 0.272 286 L C 0.037 176.867 176.870 -0.067 0.000 1.174 286 L CA 1.056 55.824 54.840 -0.119 0.000 0.869 286 L CB 1.263 43.090 42.059 -0.385 0.000 1.130 286 L HN 0.947 nan 8.230 nan 0.000 0.474 287 S N 4.860 120.563 115.700 0.004 0.000 2.462 287 S HA 0.282 4.752 4.470 0.000 0.000 0.294 287 S C 0.476 175.072 174.600 -0.007 0.000 1.144 287 S CA -0.761 57.446 58.200 0.010 0.000 1.088 287 S CB 1.434 64.670 63.200 0.061 0.000 1.009 287 S HN 0.571 nan 8.310 nan 0.000 0.484 288 Q N 2.124 121.911 119.800 -0.023 0.000 2.362 288 Q HA 0.010 4.350 4.340 0.000 0.000 0.210 288 Q C 0.542 176.548 176.000 0.010 0.000 0.924 288 Q CA 0.374 56.165 55.803 -0.021 0.000 0.982 288 Q CB -1.187 27.534 28.738 -0.028 0.000 1.028 288 Q HN 0.974 nan 8.270 nan 0.000 0.482 289 E N -1.198 119.021 120.200 0.032 0.000 2.267 289 E HA 0.337 4.687 4.350 0.000 0.000 0.110 289 E C -0.673 175.988 176.600 0.101 0.000 1.938 289 E CA -0.954 55.484 56.400 0.063 0.000 1.137 289 E CB 0.456 30.190 29.700 0.056 0.000 1.617 289 E HN -0.104 nan 8.360 nan 0.000 0.744 290 R N 0.879 121.448 120.500 0.115 0.000 2.368 290 R HA 0.500 4.840 4.340 0.000 0.000 0.302 290 R C -0.279 176.108 176.300 0.145 0.000 1.002 290 R CA -0.686 55.508 56.100 0.157 0.000 0.929 290 R CB 1.090 31.474 30.300 0.140 0.000 1.073 290 R HN 0.463 nan 8.270 nan 0.000 0.464 291 I N 4.735 125.415 120.570 0.184 0.000 2.618 291 I HA -0.005 4.165 4.170 0.000 0.000 0.284 291 I C 0.627 176.821 176.117 0.128 0.000 1.146 291 I CA 0.146 61.547 61.300 0.168 0.000 1.425 291 I CB 0.272 38.402 38.000 0.216 0.000 1.383 291 I HN 0.507 nan 8.210 nan 0.000 0.562 292 I N 4.768 125.407 120.570 0.116 0.000 3.580 292 I HA 0.489 4.659 4.170 0.000 0.000 0.296 292 I C -1.320 174.867 176.117 0.117 0.000 1.146 292 I CA -0.843 60.517 61.300 0.099 0.000 1.051 292 I CB 1.494 39.553 38.000 0.099 0.000 1.364 292 I HN 0.648 nan 8.210 nan 0.000 0.482 293 Q N 0.831 120.704 119.800 0.121 0.000 2.297 293 Q HA 0.701 5.041 4.340 0.000 0.000 0.269 293 Q C -1.840 174.314 176.000 0.257 0.000 1.051 293 Q CA -0.585 55.316 55.803 0.163 0.000 0.869 293 Q CB 2.762 31.554 28.738 0.089 0.000 1.346 293 Q HN 0.573 nan 8.270 nan 0.000 0.457 294 F N 0.063 120.071 119.950 0.096 0.000 2.601 294 F HA 0.250 4.777 4.527 0.000 0.000 0.309 294 F C 0.388 176.245 175.800 0.095 0.000 1.089 294 F CA -0.714 57.334 58.000 0.080 0.000 0.940 294 F CB 2.323 41.365 39.000 0.069 0.000 1.273 294 F HN 0.571 nan 8.300 nan 0.000 0.450 295 Q N 3.462 122.827 119.800 -0.724 0.000 2.311 295 Q HA 0.263 4.603 4.340 0.000 0.000 0.203 295 Q C 0.262 176.052 176.000 -0.350 0.000 0.954 295 Q CA 0.960 56.504 55.803 -0.431 0.000 0.885 295 Q CB -0.014 28.485 28.738 -0.398 0.000 0.963 295 Q HN 0.848 nan 8.270 nan 0.000 0.471 296 A N 0.720 123.210 122.820 -0.551 0.000 2.434 296 A HA -0.130 4.190 4.320 0.000 0.000 0.686 296 A C 0.358 177.858 177.584 -0.140 0.000 0.138 296 A CA 0.442 52.389 52.037 -0.151 0.000 0.027 296 A CB -1.390 17.508 19.000 -0.170 0.000 3.972 296 A HN 0.303 nan 8.150 nan 0.000 0.548 297 T N 4.099 118.640 114.554 -0.022 0.000 2.640 297 T HA 0.485 4.835 4.350 0.000 0.000 0.316 297 T C -1.444 173.236 174.700 -0.035 0.000 1.036 297 T CA 0.019 62.107 62.100 -0.019 0.000 1.009 297 T CB -0.480 68.406 68.868 0.031 0.000 1.017 297 T HN 0.843 nan 8.240 nan 0.000 0.530 298 P HA 0.126 nan 4.420 nan 0.000 0.273 298 P C -0.312 176.975 177.300 -0.022 0.000 1.252 298 P CA -0.293 62.794 63.100 -0.022 0.000 0.809 298 P CB 0.060 31.750 31.700 -0.016 0.000 1.017 299 C N -3.948 115.340 119.300 -0.019 0.000 3.173 299 C HA 0.268 4.728 4.460 0.000 0.000 0.209 299 C C -1.625 173.355 174.990 -0.017 0.000 1.229 299 C CA -1.012 57.994 59.018 -0.020 0.000 1.109 299 C CB -0.276 27.451 27.740 -0.021 0.000 1.833 299 C HN 0.387 nan 8.230 nan 0.000 0.626 300 P HA 0.019 nan 4.420 nan 0.000 0.212 300 P C 1.648 178.940 177.300 -0.013 0.000 1.163 300 P CA 1.820 64.912 63.100 -0.013 0.000 0.892 300 P CB 0.191 31.885 31.700 -0.011 0.000 0.766 301 K N 0.373 120.765 120.400 -0.014 0.000 2.057 301 K HA -0.060 4.260 4.320 0.000 0.000 0.206 301 K C 0.142 176.733 176.600 -0.015 0.000 1.050 301 K CA 1.076 57.355 56.287 -0.014 0.000 0.935 301 K CB -0.743 31.749 32.500 -0.013 0.000 0.715 301 K HN 0.181 nan 8.250 nan 0.000 0.439 302 E N 1.913 122.103 120.200 -0.018 0.000 2.115 302 E HA 0.141 4.491 4.350 0.000 0.000 0.282 302 E C -2.236 174.352 176.600 -0.020 0.000 0.987 302 E CA -2.362 54.026 56.400 -0.020 0.000 0.797 302 E CB 1.436 31.122 29.700 -0.024 0.000 1.086 302 E HN 0.004 nan 8.360 nan 0.000 0.397 303 P HA -0.121 nan 4.420 nan 0.000 0.212 303 P C 0.277 177.566 177.300 -0.020 0.000 1.179 303 P CA 1.139 64.229 63.100 -0.017 0.000 0.898 303 P CB 0.072 31.763 31.700 -0.016 0.000 0.775 304 N N -1.475 117.212 118.700 -0.022 0.000 2.276 304 N HA 0.037 4.777 4.740 0.000 0.000 0.212 304 N C 0.220 175.714 175.510 -0.028 0.000 1.127 304 N CA -0.062 52.973 53.050 -0.026 0.000 0.834 304 N CB -0.217 38.254 38.487 -0.027 0.000 1.014 304 N HN 0.003 nan 8.380 nan 0.000 0.491 305 K N 1.251 121.634 120.400 -0.029 0.000 2.414 305 K HA 0.159 4.479 4.320 0.000 0.000 0.251 305 K C -0.862 175.716 176.600 -0.037 0.000 1.037 305 K CA -0.432 55.835 56.287 -0.034 0.000 0.980 305 K CB 0.569 33.048 32.500 -0.036 0.000 1.280 305 K HN 0.260 nan 8.250 nan 0.000 0.451 306 E N 3.789 123.963 120.200 -0.043 0.000 2.338 306 E HA 0.099 4.449 4.350 0.000 0.000 0.272 306 E C -0.189 176.367 176.600 -0.074 0.000 1.029 306 E CA -0.128 56.236 56.400 -0.059 0.000 0.872 306 E CB 1.197 30.849 29.700 -0.080 0.000 1.015 306 E HN 0.381 nan 8.360 nan 0.000 0.417 307 M N 2.826 122.392 119.600 -0.057 0.000 2.250 307 M HA 0.294 4.774 4.480 0.000 0.000 0.344 307 M C -0.181 176.093 176.300 -0.044 0.000 1.150 307 M CA 0.016 55.290 55.300 -0.044 0.000 1.147 307 M CB 0.596 33.183 32.600 -0.021 0.000 1.498 307 M HN 0.335 nan 8.290 nan 0.000 0.461 308 I N 1.337 121.885 120.570 -0.036 0.000 3.095 308 I HA 0.303 4.473 4.170 0.000 0.000 0.310 308 I C -0.492 175.609 176.117 -0.027 0.000 1.196 308 I CA -0.904 60.385 61.300 -0.019 0.000 0.985 308 I CB 2.183 40.111 38.000 -0.119 0.000 1.250 308 I HN 0.761 nan 8.210 nan 0.000 0.446 309 N N 1.929 120.581 118.700 -0.079 0.000 2.371 309 N HA -0.042 4.698 4.740 0.000 0.000 0.243 309 N C 0.132 175.508 175.510 -0.224 0.000 1.287 309 N CA -0.030 52.847 53.050 -0.289 0.000 0.911 309 N CB 0.890 38.893 38.487 -0.808 0.000 1.142 309 N HN 0.423 nan 8.380 nan 0.000 0.451 310 D N 1.258 121.519 120.400 -0.231 0.000 2.149 310 D HA -0.088 4.552 4.640 0.000 0.000 0.198 310 D C 1.496 177.643 176.300 -0.256 0.000 0.990 310 D CA 1.403 55.282 54.000 -0.201 0.000 0.839 310 D CB -0.344 40.349 40.800 -0.178 0.000 0.948 310 D HN 0.741 nan 8.370 nan 0.000 0.460 311 G N -0.533 108.081 108.800 -0.310 0.000 2.777 311 G HA2 0.139 4.099 3.960 0.000 0.000 0.211 311 G HA3 0.139 4.099 3.960 0.000 0.000 0.211 311 G C 1.159 175.839 174.900 -0.367 0.000 1.149 311 G CA 0.496 45.380 45.100 -0.360 0.000 0.785 311 G HN 0.320 nan 8.290 nan 0.000 0.536 312 A N -0.079 122.618 122.820 -0.205 0.000 2.415 312 A HA 0.558 4.878 4.320 0.000 0.000 0.248 312 A C 1.008 178.633 177.584 0.067 0.000 1.299 312 A CA 0.024 52.087 52.037 0.044 0.000 0.899 312 A CB 0.104 19.219 19.000 0.193 0.000 0.997 312 A HN 0.141 nan 8.150 nan 0.000 0.506 313 S N 0.506 116.105 115.700 -0.169 0.000 2.505 313 S HA 0.456 4.926 4.470 0.000 0.000 0.280 313 S C -1.091 173.409 174.600 -0.166 0.000 1.197 313 S CA -0.554 57.604 58.200 -0.070 0.000 1.138 313 S CB -0.280 62.871 63.200 -0.081 0.000 1.010 313 S HN 0.407 nan 8.310 nan 0.000 0.480 314 W N 2.437 123.771 121.300 0.057 0.000 2.381 314 W HA 0.427 5.087 4.660 0.000 0.000 0.329 314 W C 0.568 177.030 176.519 -0.096 0.000 1.157 314 W CA -0.651 56.694 57.345 -0.000 0.000 1.240 314 W CB 0.692 30.200 29.460 0.080 0.000 1.199 314 W HN 0.256 nan 8.180 nan 0.000 0.579 315 T N 4.347 118.828 114.554 -0.122 0.000 2.875 315 T HA 0.498 4.848 4.350 0.000 0.000 0.284 315 T C -0.714 173.801 174.700 -0.308 0.000 0.995 315 T CA -0.533 61.349 62.100 -0.363 0.000 1.060 315 T CB 1.092 69.443 68.868 -0.861 0.000 0.967 315 T HN 0.256 nan 8.240 nan 0.000 0.476 316 I N 3.331 123.846 120.570 -0.091 0.000 2.498 316 I HA 0.665 4.835 4.170 0.000 0.000 0.290 316 I C -1.432 174.686 176.117 0.002 0.000 1.032 316 I CA -1.212 60.091 61.300 0.006 0.000 1.073 316 I CB 1.602 39.662 38.000 0.101 0.000 1.251 316 I HN 0.679 nan 8.210 nan 0.000 0.426 317 I N 5.666 126.242 120.570 0.010 0.000 2.722 317 I HA 0.336 4.506 4.170 0.000 0.000 0.295 317 I C -0.662 175.436 176.117 -0.030 0.000 1.161 317 I CA -0.021 61.276 61.300 -0.005 0.000 1.032 317 I CB 2.280 40.292 38.000 0.020 0.000 1.244 317 I HN 0.494 nan 8.210 nan 0.000 0.421 318 S N 3.842 119.513 115.700 -0.047 0.000 2.565 318 S HA 0.488 4.958 4.470 0.000 0.000 0.276 318 S C -0.080 174.464 174.600 -0.093 0.000 1.326 318 S CA 0.003 58.171 58.200 -0.054 0.000 1.045 318 S CB 0.597 63.770 63.200 -0.046 0.000 0.918 318 S HN 0.786 nan 8.310 nan 0.000 0.505 319 T N 2.209 116.707 114.554 -0.094 0.000 2.768 319 T HA 0.581 4.931 4.350 0.000 0.000 0.268 319 T C -1.507 173.098 174.700 -0.158 0.000 0.969 319 T CA -0.509 61.511 62.100 -0.134 0.000 1.008 319 T CB 1.199 70.036 68.868 -0.052 0.000 1.371 319 T HN 0.662 nan 8.240 nan 0.000 0.587 320 D N -0.098 120.182 120.400 -0.200 0.000 2.648 320 D HA 0.356 4.996 4.640 0.000 0.000 0.244 320 D C -1.550 174.792 176.300 0.071 0.000 1.244 320 D CA -0.482 53.446 54.000 -0.120 0.000 0.772 320 D CB 1.863 42.536 40.800 -0.211 0.000 1.379 320 D HN 0.639 nan 8.370 nan 0.000 0.428 321 K N -0.154 120.326 120.400 0.134 0.000 2.340 321 K HA 0.903 5.223 4.320 0.000 0.000 0.244 321 K C -1.532 175.161 176.600 0.154 0.000 0.973 321 K CA -0.943 55.432 56.287 0.148 0.000 0.828 321 K CB 2.307 34.831 32.500 0.039 0.000 1.226 321 K HN 0.228 nan 8.250 nan 0.000 0.437 322 A N 2.352 125.247 122.820 0.124 0.000 2.815 322 A HA 0.248 4.568 4.320 0.000 0.000 0.318 322 A C -0.924 176.699 177.584 0.065 0.000 1.186 322 A CA -0.612 51.470 52.037 0.076 0.000 0.754 322 A CB 0.421 19.515 19.000 0.156 0.000 1.151 322 A HN 0.866 nan 8.150 nan 0.000 0.452 323 E N 0.425 120.592 120.200 -0.054 0.000 2.345 323 E HA 0.604 4.954 4.350 0.000 0.000 0.259 323 E C -1.545 174.967 176.600 -0.147 0.000 1.117 323 E CA -0.165 56.249 56.400 0.024 0.000 0.913 323 E CB 0.765 30.489 29.700 0.040 0.000 1.057 323 E HN 0.552 nan 8.360 nan 0.000 0.432 324 Y N 0.330 120.763 120.300 0.221 0.000 2.252 324 Y HA 0.125 4.675 4.550 0.000 0.000 0.321 324 Y C -0.292 175.839 175.900 0.384 0.000 1.208 324 Y CA -0.803 57.465 58.100 0.280 0.000 1.258 324 Y CB 1.341 40.019 38.460 0.364 0.000 1.235 324 Y HN 0.491 nan 8.280 nan 0.000 0.408 325 T N 0.935 115.790 114.554 0.501 0.000 2.944 325 T HA 0.905 5.255 4.350 0.000 0.000 0.284 325 T C -0.836 174.296 174.700 0.721 0.000 1.010 325 T CA -0.571 61.865 62.100 0.560 0.000 1.025 325 T CB 1.512 70.589 68.868 0.348 0.000 1.079 325 T HN 0.738 nan 8.240 nan 0.000 0.516 326 F N -0.112 119.966 119.950 0.213 0.000 2.637 326 F HA 0.523 5.050 4.527 0.000 0.000 0.316 326 F C -2.146 173.668 175.800 0.024 0.000 1.023 326 F CA -1.606 56.450 58.000 0.094 0.000 1.071 326 F CB 0.165 39.258 39.000 0.154 0.000 1.319 326 F HN 0.810 nan 8.300 nan 0.000 0.541 327 Y N 3.248 123.379 120.300 -0.282 0.000 2.549 327 Y HA 0.502 5.052 4.550 0.000 0.000 0.339 327 Y C 0.588 176.304 175.900 -0.308 0.000 1.053 327 Y CA -0.634 57.277 58.100 -0.315 0.000 1.105 327 Y CB 2.275 40.647 38.460 -0.146 0.000 1.258 327 Y HN 0.789 nan 8.280 nan 0.000 0.478 328 E N 2.363 122.161 120.200 -0.670 0.000 2.479 328 E HA 0.075 4.425 4.350 0.000 0.000 0.193 328 E C 1.648 178.119 176.600 -0.215 0.000 1.049 328 E CA 0.435 56.593 56.400 -0.403 0.000 0.870 328 E CB 0.135 29.583 29.700 -0.419 0.000 0.944 328 E HN 1.140 nan 8.360 nan 0.000 0.492 329 G N 1.754 110.579 108.800 0.041 0.000 3.147 329 G HA2 -0.310 3.650 3.960 0.000 0.000 0.301 329 G HA3 -0.310 3.650 3.960 0.000 0.000 0.301 329 G C 0.961 175.864 174.900 0.005 0.000 1.053 329 G CA 1.648 46.835 45.100 0.145 0.000 0.645 329 G HN 0.219 nan 8.290 nan 0.000 0.674 330 M N -0.637 118.935 119.600 -0.047 0.000 4.050 330 M HA 0.464 4.944 4.480 0.000 0.000 0.524 330 M C 0.773 177.039 176.300 -0.056 0.000 1.863 330 M CA 0.306 55.582 55.300 -0.040 0.000 0.644 330 M CB 0.762 33.341 32.600 -0.035 0.000 1.477 330 M HN 1.147 nan 8.290 nan 0.000 0.570 331 G N 1.116 109.862 108.800 -0.089 0.000 2.749 331 G HA2 -0.174 3.786 3.960 0.000 0.000 0.242 331 G HA3 -0.174 3.786 3.960 0.000 0.000 0.242 331 G C -2.582 172.269 174.900 -0.082 0.000 1.364 331 G CA -1.217 43.825 45.100 -0.098 0.000 0.888 331 G HN 0.237 nan 8.290 nan 0.000 0.566 332 P HA 0.277 nan 4.420 nan 0.000 0.265 332 P C 0.291 177.582 177.300 -0.015 0.000 1.167 332 P CA 0.982 64.062 63.100 -0.033 0.000 0.760 332 P CB 0.456 32.141 31.700 -0.026 0.000 0.783 333 V N 1.683 121.604 119.914 0.011 0.000 2.760 333 V HA 0.301 4.421 4.120 0.000 0.000 0.309 333 V C 1.067 177.183 176.094 0.037 0.000 1.077 333 V CA -0.814 61.496 62.300 0.017 0.000 0.910 333 V CB 1.851 33.684 31.823 0.017 0.000 1.008 333 V HN 0.383 nan 8.190 nan 0.000 0.424 334 L N 2.016 123.255 121.223 0.027 0.000 2.072 334 L HA 0.428 4.768 4.340 0.000 0.000 0.205 334 L C 0.997 177.889 176.870 0.036 0.000 1.079 334 L CA 2.142 57.000 54.840 0.030 0.000 0.752 334 L CB -1.699 40.370 42.059 0.017 0.000 0.906 334 L HN 0.951 nan 8.230 nan 0.000 0.436 335 A N 0.819 123.657 122.820 0.030 0.000 2.286 335 A HA 0.673 4.993 4.320 0.000 0.000 0.286 335 A C -2.260 175.346 177.584 0.037 0.000 1.097 335 A CA -1.255 50.796 52.037 0.024 0.000 0.821 335 A CB -0.643 18.364 19.000 0.012 0.000 1.076 335 A HN 0.257 nan 8.150 nan 0.000 0.490 336 P HA 0.144 nan 4.420 nan 0.000 0.269 336 P C 0.717 178.027 177.300 0.017 0.000 1.209 336 P CA -0.159 62.952 63.100 0.019 0.000 0.776 336 P CB 0.447 32.132 31.700 -0.026 0.000 0.876 337 V N -0.609 119.328 119.914 0.039 0.000 3.593 337 V HA 0.041 4.161 4.120 0.000 0.000 0.275 337 V C 0.632 176.712 176.094 -0.024 0.000 1.237 337 V CA 0.765 63.109 62.300 0.073 0.000 1.194 337 V CB -1.468 30.464 31.823 0.183 0.000 0.949 337 V HN 0.461 nan 8.190 nan 0.000 0.467 338 T N 1.951 116.419 114.554 -0.144 0.000 2.893 338 T HA 0.558 4.908 4.350 0.000 0.000 0.291 338 T C -2.701 171.889 174.700 -0.184 0.000 1.028 338 T CA -1.117 60.797 62.100 -0.310 0.000 0.995 338 T CB 2.110 70.680 68.868 -0.496 0.000 1.051 338 T HN 0.334 nan 8.240 nan 0.000 0.470 339 P HA 0.310 nan 4.420 nan 0.000 0.271 339 P C -1.072 176.077 177.300 -0.251 0.000 1.218 339 P CA -0.337 62.632 63.100 -0.219 0.000 0.780 339 P CB 0.614 32.242 31.700 -0.120 0.000 0.901 340 V N 5.225 125.006 119.914 -0.222 0.000 2.370 340 V HA 0.227 4.347 4.120 0.000 0.000 0.279 340 V C -2.110 173.896 176.094 -0.146 0.000 1.029 340 V CA -1.876 60.280 62.300 -0.241 0.000 0.870 340 V CB 1.083 32.957 31.823 0.084 0.000 0.984 340 V HN 0.507 nan 8.190 nan 0.000 0.451 341 P HA 0.136 nan 4.420 nan 0.000 0.271 341 P C -0.764 176.573 177.300 0.062 0.000 1.226 341 P CA 0.338 63.382 63.100 -0.094 0.000 0.765 341 P CB 0.883 32.395 31.700 -0.313 0.000 0.835 342 V N 4.985 125.014 119.914 0.192 0.000 2.540 342 V HA 0.484 4.604 4.120 0.000 0.000 0.302 342 V C -0.923 175.308 176.094 0.228 0.000 1.035 342 V CA -0.721 61.657 62.300 0.131 0.000 0.873 342 V CB 2.222 34.031 31.823 -0.023 0.000 0.992 342 V HN 0.115 nan 8.190 nan 0.000 0.428 343 V N 6.281 126.304 119.914 0.181 0.000 2.266 343 V HA 0.371 4.491 4.120 0.000 0.000 0.271 343 V C 0.891 177.053 176.094 0.115 0.000 1.032 343 V CA -0.071 62.364 62.300 0.225 0.000 0.806 343 V CB 0.761 32.700 31.823 0.193 0.000 1.052 343 V HN 1.096 nan 8.190 nan 0.000 0.449 344 E N 1.860 122.102 120.200 0.071 0.000 2.038 344 E HA -0.085 4.265 4.350 0.000 0.000 0.195 344 E C 0.933 177.553 176.600 0.033 0.000 1.000 344 E CA 1.294 57.712 56.400 0.029 0.000 0.803 344 E CB 0.177 29.874 29.700 -0.005 0.000 0.750 344 E HN 0.564 nan 8.360 nan 0.000 0.448 345 S N -1.174 114.554 115.700 0.046 0.000 2.546 345 S HA 0.535 5.005 4.470 0.000 0.000 0.274 345 S C -1.871 172.761 174.600 0.054 0.000 1.121 345 S CA -0.845 57.376 58.200 0.036 0.000 0.887 345 S CB 1.061 64.270 63.200 0.016 0.000 1.094 345 S HN 0.144 nan 8.310 nan 0.000 0.474 346 L N 3.571 124.814 121.223 0.035 0.000 2.345 346 L HA 0.664 5.004 4.340 0.000 0.000 0.274 346 L C -0.988 175.895 176.870 0.022 0.000 0.999 346 L CA -0.245 54.618 54.840 0.040 0.000 0.849 346 L CB 1.475 43.547 42.059 0.022 0.000 1.220 346 L HN 0.646 nan 8.230 nan 0.000 0.422 347 Q N 3.371 123.196 119.800 0.042 0.000 2.274 347 Q HA 0.449 4.789 4.340 0.000 0.000 0.260 347 Q C -1.106 174.923 176.000 0.050 0.000 0.974 347 Q CA -0.288 55.533 55.803 0.031 0.000 0.876 347 Q CB 2.353 31.111 28.738 0.034 0.000 1.297 347 Q HN 0.596 nan 8.270 nan 0.000 0.446 348 L N 4.372 125.610 121.223 0.025 0.000 2.288 348 L HA 0.427 4.767 4.340 0.000 0.000 0.283 348 L C -1.054 175.849 176.870 0.054 0.000 1.072 348 L CA 0.064 54.934 54.840 0.049 0.000 0.862 348 L CB -0.034 42.017 42.059 -0.013 0.000 1.245 348 L HN 0.767 nan 8.230 nan 0.000 0.432 349 N N 4.182 122.927 118.700 0.075 0.000 2.458 349 N HA 0.457 5.197 4.740 0.000 0.000 0.270 349 N C 0.584 176.135 175.510 0.068 0.000 1.102 349 N CA 0.371 53.458 53.050 0.062 0.000 0.967 349 N CB 1.103 39.627 38.487 0.062 0.000 1.078 349 N HN 0.839 nan 8.380 nan 0.000 0.471 350 G N 1.035 109.867 108.800 0.054 0.000 2.698 350 G HA2 0.013 3.973 3.960 0.000 0.000 0.233 350 G HA3 0.013 3.973 3.960 0.000 0.000 0.233 350 G C -0.362 174.579 174.900 0.068 0.000 1.352 350 G CA -0.511 44.622 45.100 0.055 0.000 0.879 350 G HN 0.876 nan 8.290 nan 0.000 0.567 351 G N -2.305 106.537 108.800 0.070 0.000 2.696 351 G HA2 0.821 4.781 3.960 0.000 0.000 0.295 351 G HA3 0.821 4.781 3.960 0.000 0.000 0.295 351 G C 1.020 175.975 174.900 0.092 0.000 1.398 351 G CA 1.263 46.414 45.100 0.085 0.000 0.920 351 G HN 2.537 nan 8.290 nan 0.000 0.492 352 G N 1.863 110.737 108.800 0.122 0.000 2.690 352 G HA2 -0.406 3.554 3.960 0.000 0.000 0.334 352 G HA3 -0.406 3.554 3.960 0.000 0.000 0.334 352 G C 1.257 176.219 174.900 0.104 0.000 1.250 352 G CA 1.439 46.617 45.100 0.130 0.000 0.994 352 G HN 1.290 nan 8.290 nan 0.000 0.549 353 D N 0.641 121.090 120.400 0.081 0.000 2.310 353 D HA -0.025 4.615 4.640 0.000 0.000 0.212 353 D C 2.280 178.603 176.300 0.039 0.000 0.965 353 D CA 1.894 55.929 54.000 0.059 0.000 0.879 353 D CB -0.201 40.629 40.800 0.049 0.000 0.921 353 D HN 0.453 nan 8.370 nan 0.000 0.510 354 V N 0.525 120.466 119.914 0.044 0.000 3.431 354 V HA 0.216 4.336 4.120 0.000 0.000 0.253 354 V C 1.471 177.591 176.094 0.043 0.000 1.184 354 V CA 0.025 62.347 62.300 0.035 0.000 1.104 354 V CB -0.539 31.304 31.823 0.034 0.000 0.799 354 V HN 0.281 nan 8.190 nan 0.000 0.462 355 A N 1.655 124.513 122.820 0.063 0.000 2.570 355 A HA 0.000 4.320 4.320 0.000 0.000 0.274 355 A C 0.151 177.778 177.584 0.072 0.000 0.943 355 A CA 1.350 53.438 52.037 0.085 0.000 0.983 355 A CB -0.446 18.627 19.000 0.121 0.000 0.802 355 A HN 0.518 nan 8.150 nan 0.000 0.456 356 M N 0.821 120.479 119.600 0.098 0.000 2.752 356 M HA 0.813 5.293 4.480 0.000 0.000 0.285 356 M C -1.029 175.377 176.300 0.177 0.000 1.140 356 M CA -0.821 54.548 55.300 0.114 0.000 0.767 356 M CB 1.602 34.254 32.600 0.086 0.000 1.736 356 M HN 0.554 nan 8.290 nan 0.000 0.452 357 L N 0.578 121.914 121.223 0.188 0.000 2.588 357 L HA 0.362 4.702 4.340 0.000 0.000 0.263 357 L C -1.415 175.554 176.870 0.166 0.000 0.935 357 L CA -0.006 54.965 54.840 0.217 0.000 0.891 357 L CB 2.016 44.287 42.059 0.353 0.000 1.318 357 L HN 0.621 nan 8.230 nan 0.000 0.409 358 E N 3.609 123.885 120.200 0.127 0.000 2.166 358 E HA 0.561 4.911 4.350 0.000 0.000 0.275 358 E C -1.672 175.002 176.600 0.123 0.000 0.941 358 E CA -0.817 55.651 56.400 0.113 0.000 0.784 358 E CB 1.537 31.285 29.700 0.080 0.000 1.115 358 E HN 0.448 nan 8.360 nan 0.000 0.399 359 L N 3.316 124.638 121.223 0.166 0.000 2.333 359 L HA 0.345 4.685 4.340 0.000 0.000 0.280 359 L C -0.185 176.861 176.870 0.294 0.000 1.004 359 L CA -0.410 54.566 54.840 0.226 0.000 0.820 359 L CB 1.769 43.967 42.059 0.232 0.000 1.247 359 L HN 0.526 nan 8.230 nan 0.000 0.416 360 T N -0.028 114.634 114.554 0.181 0.000 2.807 360 T HA 0.950 5.300 4.350 0.000 0.000 0.279 360 T C 0.036 174.732 174.700 -0.007 0.000 0.993 360 T CA -0.237 61.879 62.100 0.026 0.000 0.970 360 T CB 1.949 70.811 68.868 -0.011 0.000 0.950 360 T HN 0.770 nan 8.240 nan 0.000 0.441 361 G N 2.273 110.875 108.800 -0.330 0.000 2.635 361 G HA2 0.654 4.614 3.960 0.000 0.000 0.194 361 G HA3 0.654 4.614 3.960 0.000 0.000 0.194 361 G C -1.906 172.647 174.900 -0.579 0.000 1.198 361 G CA -0.944 43.978 45.100 -0.296 0.000 0.972 361 G HN 0.937 nan 8.290 nan 0.000 0.520 362 Q N -1.055 118.440 119.800 -0.507 0.000 2.590 362 Q HA 0.534 4.874 4.340 0.000 0.000 0.295 362 Q C -0.782 175.116 176.000 -0.170 0.000 0.973 362 Q CA -1.100 54.474 55.803 -0.383 0.000 0.768 362 Q CB 1.737 30.373 28.738 -0.171 0.000 1.479 362 Q HN 0.417 nan 8.270 nan 0.000 0.419 363 N N -0.357 118.301 118.700 -0.069 0.000 2.747 363 N HA -0.157 4.583 4.740 0.000 0.000 0.249 363 N C -1.149 174.524 175.510 0.273 0.000 1.107 363 N CA 0.933 54.024 53.050 0.069 0.000 0.707 363 N CB -1.386 37.138 38.487 0.061 0.000 1.054 363 N HN 0.534 nan 8.380 nan 0.000 0.555 364 F N 0.608 120.588 119.950 0.050 0.000 2.375 364 F HA 0.389 4.916 4.527 -0.000 0.000 0.313 364 F C 1.382 177.224 175.800 0.070 0.000 1.176 364 F CA -0.279 57.774 58.000 0.089 0.000 1.142 364 F CB 1.144 40.267 39.000 0.206 0.000 1.275 364 F HN -0.087 nan 8.300 nan 0.000 0.544 365 T N -1.499 113.127 114.554 0.121 0.000 2.932 365 T HA 0.196 4.546 4.350 0.000 0.000 0.318 365 T C -2.462 171.927 174.700 -0.518 0.000 1.265 365 T CA -1.441 60.519 62.100 -0.232 0.000 1.036 365 T CB 1.800 70.595 68.868 -0.121 0.000 1.209 365 T HN 0.103 nan 8.240 nan 0.000 0.484 366 P HA -0.032 nan 4.420 nan 0.000 0.222 366 P C 0.729 177.889 177.300 -0.233 0.000 1.147 366 P CA 0.754 63.441 63.100 -0.689 0.000 0.790 366 P CB -0.134 31.272 31.700 -0.490 0.000 0.780 367 N N -0.200 118.403 118.700 -0.162 0.000 2.623 367 N HA 0.102 4.842 4.740 0.000 0.000 0.263 367 N C -0.300 175.210 175.510 -0.000 0.000 1.218 367 N CA 0.086 53.105 53.050 -0.052 0.000 0.949 367 N CB -0.907 37.558 38.487 -0.036 0.000 1.270 367 N HN 0.082 nan 8.380 nan 0.000 0.507 368 L N -0.666 120.556 121.223 -0.001 0.000 2.183 368 L HA 0.695 5.035 4.340 0.000 0.000 0.253 368 L C -0.257 176.662 176.870 0.082 0.000 1.048 368 L CA -0.826 54.041 54.840 0.045 0.000 0.890 368 L CB 1.247 43.296 42.059 -0.017 0.000 1.476 368 L HN -0.040 nan 8.230 nan 0.000 0.455 369 R N -0.234 120.347 120.500 0.134 0.000 2.937 369 R HA 0.405 4.745 4.340 0.000 0.000 0.273 369 R C -1.759 174.722 176.300 0.301 0.000 1.176 369 R CA -0.311 55.906 56.100 0.195 0.000 1.132 369 R CB 1.249 31.690 30.300 0.235 0.000 1.270 369 R HN 0.378 nan 8.270 nan 0.000 0.425 370 V N 3.332 123.386 119.914 0.233 0.000 2.530 370 V HA 0.658 4.778 4.120 0.000 0.000 0.282 370 V C -1.001 175.332 176.094 0.398 0.000 1.048 370 V CA -0.203 62.244 62.300 0.246 0.000 0.997 370 V CB 0.581 32.471 31.823 0.113 0.000 0.987 370 V HN 0.662 nan 8.190 nan 0.000 0.477 371 W N 5.618 126.970 121.300 0.086 0.000 2.429 371 W HA 0.608 5.268 4.660 0.000 0.000 0.314 371 W C -0.604 176.027 176.519 0.186 0.000 1.062 371 W CA -1.003 56.449 57.345 0.178 0.000 1.211 371 W CB 1.288 30.807 29.460 0.098 0.000 1.305 371 W HN 0.483 nan 8.180 nan 0.000 0.476 372 F N 3.750 123.872 119.950 0.285 0.000 2.404 372 F HA 0.435 4.962 4.527 0.000 0.000 0.359 372 F C 1.360 177.429 175.800 0.449 0.000 1.134 372 F CA 0.206 58.401 58.000 0.324 0.000 1.160 372 F CB 0.128 39.337 39.000 0.348 0.000 1.186 372 F HN 0.689 nan 8.300 nan 0.000 0.526 373 G N 3.596 112.649 108.800 0.422 0.000 2.672 373 G HA2 -0.413 3.547 3.960 0.000 0.000 0.332 373 G HA3 -0.413 3.547 3.960 0.000 0.000 0.332 373 G C 1.056 176.250 174.900 0.489 0.000 1.213 373 G CA 0.798 46.126 45.100 0.381 0.000 0.980 373 G HN 0.654 nan 8.290 nan 0.000 0.548 374 D N 0.357 121.057 120.400 0.499 0.000 2.379 374 D HA 0.154 4.794 4.640 0.000 0.000 0.208 374 D C 0.995 177.480 176.300 0.310 0.000 1.065 374 D CA 0.754 55.059 54.000 0.507 0.000 0.848 374 D CB 0.053 41.045 40.800 0.320 0.000 0.949 374 D HN 0.536 nan 8.370 nan 0.000 0.509 375 V N 1.738 121.730 119.914 0.129 0.000 2.368 375 V HA 0.165 4.285 4.120 0.000 0.000 0.266 375 V C 0.358 176.171 176.094 -0.468 0.000 1.045 375 V CA -0.982 61.165 62.300 -0.255 0.000 0.899 375 V CB 0.707 32.302 31.823 -0.380 0.000 1.006 375 V HN 0.091 nan 8.190 nan 0.000 0.470 376 E N 3.852 123.367 120.200 -1.142 0.000 2.384 376 E HA 0.478 4.829 4.350 0.000 0.000 0.266 376 E C -0.018 176.271 176.600 -0.520 0.000 1.012 376 E CA -0.155 55.455 56.400 -1.316 0.000 0.901 376 E CB 0.916 29.681 29.700 -1.557 0.000 0.967 376 E HN 0.895 nan 8.360 nan 0.000 0.435 377 A N 4.395 127.064 122.820 -0.252 0.000 2.355 377 A HA 0.270 4.590 4.320 0.000 0.000 0.324 377 A C -0.448 177.104 177.584 -0.054 0.000 1.117 377 A CA -0.715 51.245 52.037 -0.128 0.000 0.785 377 A CB 1.193 20.172 19.000 -0.035 0.000 1.254 377 A HN 0.830 nan 8.150 nan 0.000 0.453 378 E N 0.886 121.048 120.200 -0.062 0.000 2.384 378 E HA 0.281 4.631 4.350 0.000 0.000 0.266 378 E C -0.861 175.761 176.600 0.036 0.000 1.012 378 E CA 0.361 56.750 56.400 -0.019 0.000 0.901 378 E CB 0.473 30.155 29.700 -0.029 0.000 0.967 378 E HN 0.469 nan 8.360 nan 0.000 0.435 379 T N 5.291 119.880 114.554 0.058 0.000 2.847 379 T HA 0.319 4.669 4.350 0.000 0.000 0.291 379 T C -0.666 174.098 174.700 0.106 0.000 0.998 379 T CA -0.633 61.524 62.100 0.096 0.000 0.967 379 T CB 0.615 69.549 68.868 0.110 0.000 0.954 379 T HN 0.409 nan 8.240 nan 0.000 0.441 380 M N 3.680 123.348 119.600 0.112 0.000 2.144 380 M HA 0.370 4.850 4.480 0.000 0.000 0.356 380 M C -0.657 175.749 176.300 0.176 0.000 1.217 380 M CA -0.668 54.708 55.300 0.126 0.000 1.087 380 M CB 0.518 33.169 32.600 0.085 0.000 1.609 380 M HN 0.596 nan 8.290 nan 0.000 0.467 381 Y N 4.028 124.369 120.300 0.068 0.000 2.383 381 Y HA 0.395 4.945 4.550 0.000 0.000 0.344 381 Y C 0.587 176.536 175.900 0.082 0.000 0.986 381 Y CA -0.181 57.972 58.100 0.088 0.000 1.175 381 Y CB 0.559 39.067 38.460 0.079 0.000 1.152 381 Y HN 0.621 nan 8.280 nan 0.000 0.511 382 R N 4.279 124.555 120.500 -0.372 0.000 2.064 382 R HA 0.177 4.517 4.340 0.000 0.000 0.221 382 R C 0.036 175.922 176.300 -0.690 0.000 1.136 382 R CA 1.318 57.190 56.100 -0.380 0.000 0.980 382 R CB -0.819 29.386 30.300 -0.159 0.000 0.876 382 R HN 0.783 nan 8.270 nan 0.000 0.437 383 C N -5.196 113.640 119.300 -0.775 0.000 3.275 383 C HA 0.599 5.059 4.460 0.000 0.000 0.340 383 C C 1.814 176.673 174.990 -0.219 0.000 1.366 383 C CA -0.584 58.053 59.018 -0.634 0.000 1.227 383 C CB 0.785 28.375 27.740 -0.249 0.000 1.512 383 C HN 0.560 nan 8.230 nan 0.000 0.461 384 G N 1.244 110.091 108.800 0.079 0.000 2.984 384 G HA2 -0.311 3.649 3.960 0.000 0.000 0.239 384 G HA3 -0.311 3.649 3.960 0.000 0.000 0.239 384 G C 0.862 175.660 174.900 -0.170 0.000 1.090 384 G CA 2.110 47.265 45.100 0.092 0.000 0.731 384 G HN 1.205 nan 8.290 nan 0.000 0.659 385 E N -0.379 119.663 120.200 -0.263 0.000 2.660 385 E HA 0.233 4.583 4.350 0.000 0.000 0.216 385 E C 0.198 176.570 176.600 -0.379 0.000 0.986 385 E CA 0.483 56.608 56.400 -0.460 0.000 1.037 385 E CB 0.309 29.842 29.700 -0.279 0.000 1.041 385 E HN 0.514 nan 8.360 nan 0.000 0.480 386 S N 0.012 115.598 115.700 -0.189 0.000 2.572 386 S HA 0.763 5.233 4.470 0.000 0.000 0.274 386 S C -0.513 174.196 174.600 0.181 0.000 1.150 386 S CA -0.786 57.416 58.200 0.004 0.000 0.944 386 S CB 1.941 65.112 63.200 -0.050 0.000 1.071 386 S HN 0.101 nan 8.310 nan 0.000 0.479 387 M N 2.163 121.945 119.600 0.304 0.000 2.667 387 M HA 0.657 5.137 4.480 0.000 0.000 0.286 387 M C -1.913 174.486 176.300 0.164 0.000 1.270 387 M CA -0.766 54.681 55.300 0.245 0.000 0.826 387 M CB 2.399 35.166 32.600 0.279 0.000 1.743 387 M HN 0.742 nan 8.290 nan 0.000 0.460 388 L N 1.113 122.420 121.223 0.139 0.000 2.493 388 L HA 0.725 5.065 4.340 0.000 0.000 0.265 388 L C -1.489 175.459 176.870 0.130 0.000 0.954 388 L CA -0.716 54.198 54.840 0.122 0.000 0.844 388 L CB 2.116 44.227 42.059 0.088 0.000 1.302 388 L HN 0.960 nan 8.230 nan 0.000 0.405 389 C N 0.340 119.732 119.300 0.154 0.000 3.090 389 C HA 0.768 5.228 4.460 0.000 0.000 0.305 389 C C -0.354 174.716 174.990 0.133 0.000 1.292 389 C CA -0.935 58.180 59.018 0.161 0.000 1.482 389 C CB 1.240 29.132 27.740 0.254 0.000 1.897 389 C HN 0.424 nan 8.230 nan 0.000 0.469 390 V N 2.667 122.605 119.914 0.040 0.000 2.320 390 V HA 0.223 4.343 4.120 0.000 0.000 0.265 390 V C 0.511 176.465 176.094 -0.234 0.000 1.048 390 V CA -0.232 62.038 62.300 -0.049 0.000 0.865 390 V CB 0.720 32.506 31.823 -0.061 0.000 1.043 390 V HN 0.815 nan 8.190 nan 0.000 0.474 391 V N 9.202 128.965 119.914 -0.252 0.000 2.707 391 V HA -0.049 4.071 4.120 0.000 0.000 0.291 391 V C -1.194 174.615 176.094 -0.475 0.000 1.002 391 V CA -0.270 61.693 62.300 -0.563 0.000 1.200 391 V CB -0.499 31.167 31.823 -0.261 0.000 0.854 391 V HN 0.764 nan 8.190 nan 0.000 0.462 392 P HA 0.175 nan 4.420 nan 0.000 0.274 392 P C -0.247 176.950 177.300 -0.172 0.000 1.231 392 P CA -0.481 62.396 63.100 -0.371 0.000 0.790 392 P CB 0.728 32.153 31.700 -0.459 0.000 0.951 393 D N 0.554 120.864 120.400 -0.151 0.000 2.419 393 D HA -0.064 4.576 4.640 0.000 0.000 0.236 393 D C 1.411 177.624 176.300 -0.146 0.000 1.165 393 D CA 0.027 53.981 54.000 -0.077 0.000 0.882 393 D CB 0.325 41.076 40.800 -0.081 0.000 1.201 393 D HN 0.322 nan 8.370 nan 0.000 0.443 394 I N 1.738 122.230 120.570 -0.131 0.000 2.286 394 I HA -0.214 3.956 4.170 0.000 0.000 0.248 394 I C 1.327 177.276 176.117 -0.280 0.000 1.115 394 I CA 1.146 62.246 61.300 -0.334 0.000 1.392 394 I CB -0.122 37.740 38.000 -0.230 0.000 1.065 394 I HN 0.414 nan 8.210 nan 0.000 0.418 395 S N 0.753 116.320 115.700 -0.221 0.000 3.110 395 S HA 0.280 4.750 4.470 0.000 0.000 0.253 395 S C 1.083 175.494 174.600 -0.315 0.000 1.074 395 S CA 0.244 58.286 58.200 -0.263 0.000 1.201 395 S CB -0.294 62.808 63.200 -0.163 0.000 0.889 395 S HN 0.536 nan 8.310 nan 0.000 0.490 396 A N -0.248 122.298 122.820 -0.457 0.000 2.259 396 A HA 0.594 4.914 4.320 0.000 0.000 0.213 396 A C 1.013 178.148 177.584 -0.747 0.000 1.209 396 A CA -0.170 51.479 52.037 -0.646 0.000 0.910 396 A CB -0.007 18.462 19.000 -0.885 0.000 0.946 396 A HN 0.541 nan 8.150 nan 0.000 0.497 397 F N -0.126 119.666 119.950 -0.263 0.000 2.539 397 F HA 0.335 4.862 4.527 0.000 0.000 0.277 397 F C 0.591 176.188 175.800 -0.339 0.000 0.925 397 F CA -0.022 57.831 58.000 -0.245 0.000 1.193 397 F CB -0.044 38.818 39.000 -0.229 0.000 1.128 397 F HN -0.196 nan 8.300 nan 0.000 0.740 398 R N 2.758 123.053 120.500 -0.341 0.000 2.296 398 R HA 0.169 4.509 4.340 0.000 0.000 0.327 398 R C 0.635 176.530 176.300 -0.675 0.000 1.137 398 R CA -0.126 55.548 56.100 -0.710 0.000 1.020 398 R CB 0.051 29.415 30.300 -1.560 0.000 1.110 398 R HN 0.356 nan 8.270 nan 0.000 0.499 399 E N 0.710 120.651 120.200 -0.431 0.000 2.160 399 E HA -0.119 4.231 4.350 0.000 0.000 0.195 399 E C 1.171 177.593 176.600 -0.297 0.000 0.991 399 E CA 1.082 57.298 56.400 -0.307 0.000 0.810 399 E CB -0.199 29.381 29.700 -0.200 0.000 0.742 399 E HN 0.573 nan 8.360 nan 0.000 0.466 400 G N 0.104 108.673 108.800 -0.385 0.000 2.653 400 G HA2 0.257 4.217 3.960 0.000 0.000 0.265 400 G HA3 0.257 4.217 3.960 0.000 0.000 0.265 400 G C -0.800 173.927 174.900 -0.287 0.000 1.237 400 G CA -0.195 44.759 45.100 -0.244 0.000 0.946 400 G HN 0.253 nan 8.290 nan 0.000 0.522 401 W N -2.603 118.629 121.300 -0.114 0.000 3.078 401 W HA -0.117 4.543 4.660 -0.000 0.000 0.459 401 W C 0.597 177.080 176.519 -0.061 0.000 1.863 401 W CA -0.590 56.649 57.345 -0.177 0.000 0.459 401 W CB -0.924 28.321 29.460 -0.358 0.000 2.859 401 W HN 0.745 nan 8.180 nan 0.000 0.416 402 R N 1.930 122.609 120.500 0.300 0.000 2.265 402 R HA 0.145 4.485 4.340 0.000 0.000 0.194 402 R C 0.678 177.200 176.300 0.371 0.000 0.931 402 R CA 1.483 57.755 56.100 0.287 0.000 1.032 402 R CB 0.127 30.595 30.300 0.281 0.000 0.980 402 R HN 0.416 nan 8.270 nan 0.000 0.497 403 W N -1.007 120.386 121.300 0.155 0.000 2.736 403 W HA 0.529 5.189 4.660 0.000 0.000 0.355 403 W C -0.670 175.969 176.519 0.200 0.000 1.102 403 W CA -1.794 55.629 57.345 0.130 0.000 1.164 403 W CB -0.044 29.454 29.460 0.063 0.000 1.422 403 W HN -0.320 nan 8.180 nan 0.000 0.572 404 V N 5.357 125.449 119.914 0.297 0.000 2.287 404 V HA 0.058 4.178 4.120 0.000 0.000 0.246 404 V C 1.662 177.731 176.094 -0.042 0.000 1.165 404 V CA -0.087 62.330 62.300 0.194 0.000 1.088 404 V CB -0.420 31.586 31.823 0.305 0.000 1.242 404 V HN 0.683 nan 8.190 nan 0.000 0.497 405 R N 4.521 124.657 120.500 -0.606 0.000 2.148 405 R HA 0.067 4.407 4.340 0.000 0.000 0.223 405 R C 0.412 176.420 176.300 -0.487 0.000 1.088 405 R CA 1.025 56.540 56.100 -0.976 0.000 0.985 405 R CB 0.024 29.232 30.300 -1.820 0.000 0.880 405 R HN 0.798 nan 8.270 nan 0.000 0.451 406 Q N -1.384 118.206 119.800 -0.350 0.000 2.666 406 Q HA 0.401 4.741 4.340 0.000 0.000 0.276 406 Q C -3.055 172.965 176.000 0.034 0.000 0.952 406 Q CA -2.238 53.495 55.803 -0.117 0.000 0.850 406 Q CB 0.933 29.580 28.738 -0.151 0.000 1.512 406 Q HN -0.187 nan 8.270 nan 0.000 0.395 407 P HA -0.013 nan 4.420 nan 0.000 0.257 407 P C -1.088 176.312 177.300 0.166 0.000 1.162 407 P CA 0.265 63.448 63.100 0.140 0.000 0.762 407 P CB 0.348 32.104 31.700 0.093 0.000 0.753 408 V N 4.394 124.450 119.914 0.237 0.000 2.656 408 V HA 0.422 4.542 4.120 0.000 0.000 0.307 408 V C -0.112 176.125 176.094 0.239 0.000 1.051 408 V CA -0.458 61.956 62.300 0.190 0.000 0.893 408 V CB 2.049 33.947 31.823 0.127 0.000 0.999 408 V HN 0.458 nan 8.190 nan 0.000 0.426 409 Q N 3.539 123.412 119.800 0.122 0.000 2.320 409 Q HA 0.670 5.010 4.340 0.000 0.000 0.268 409 Q C -1.348 174.669 176.000 0.027 0.000 1.023 409 Q CA -0.435 55.440 55.803 0.121 0.000 0.744 409 Q CB 2.178 30.967 28.738 0.085 0.000 1.246 409 Q HN 0.807 nan 8.270 nan 0.000 0.462 410 V N 1.903 121.829 119.914 0.020 0.000 2.769 410 V HA 0.818 4.938 4.120 0.000 0.000 0.312 410 V C -2.730 173.386 176.094 0.038 0.000 1.058 410 V CA -2.312 59.953 62.300 -0.059 0.000 0.952 410 V CB 1.648 33.286 31.823 -0.308 0.000 1.019 410 V HN 0.689 nan 8.190 nan 0.000 0.445 411 P HA 0.381 nan 4.420 nan 0.000 0.290 411 P C -0.611 176.707 177.300 0.029 0.000 1.276 411 P CA -0.301 62.824 63.100 0.041 0.000 0.808 411 P CB 1.700 33.431 31.700 0.052 0.000 0.966 412 V N 3.112 123.004 119.914 -0.036 0.000 2.607 412 V HA 0.554 4.674 4.120 0.000 0.000 0.289 412 V C 0.848 176.922 176.094 -0.034 0.000 1.053 412 V CA 0.322 62.541 62.300 -0.136 0.000 0.996 412 V CB 1.147 32.832 31.823 -0.230 0.000 0.995 412 V HN 0.811 nan 8.190 nan 0.000 0.476 413 T N 4.816 119.370 114.554 -0.000 0.000 2.942 413 T HA 0.535 4.885 4.350 0.000 0.000 0.327 413 T C -1.244 173.475 174.700 0.033 0.000 1.360 413 T CA -0.591 61.520 62.100 0.018 0.000 1.055 413 T CB 1.027 69.895 68.868 -0.000 0.000 1.261 413 T HN 0.430 nan 8.240 nan 0.000 0.485 414 L N 3.477 124.715 121.223 0.025 0.000 2.334 414 L HA 0.813 5.153 4.340 0.000 0.000 0.277 414 L C -0.530 176.367 176.870 0.045 0.000 1.075 414 L CA -1.049 53.822 54.840 0.051 0.000 0.804 414 L CB 1.600 43.669 42.059 0.017 0.000 1.174 414 L HN 0.384 nan 8.230 nan 0.000 0.438 415 V N 3.413 123.350 119.914 0.039 0.000 2.623 415 V HA 0.401 4.521 4.120 0.000 0.000 0.304 415 V C 0.152 176.273 176.094 0.045 0.000 1.054 415 V CA -0.680 61.558 62.300 -0.103 0.000 0.882 415 V CB 2.089 33.675 31.823 -0.395 0.000 1.002 415 V HN 0.733 nan 8.190 nan 0.000 0.424 416 R N 2.315 122.830 120.500 0.025 0.000 2.668 416 R HA 0.297 4.637 4.340 0.000 0.000 0.268 416 R C 0.887 177.218 176.300 0.051 0.000 1.232 416 R CA -0.491 55.666 56.100 0.096 0.000 1.166 416 R CB 0.516 30.896 30.300 0.133 0.000 1.179 416 R HN 0.750 nan 8.270 nan 0.000 0.606 417 N N 1.022 119.753 118.700 0.052 0.000 2.073 417 N HA -0.130 4.610 4.740 0.000 0.000 0.190 417 N C -0.496 175.027 175.510 0.021 0.000 1.075 417 N CA 1.269 54.343 53.050 0.041 0.000 0.866 417 N CB -0.893 37.614 38.487 0.033 0.000 1.051 417 N HN 0.573 nan 8.380 nan 0.000 0.437 418 D N 0.425 120.833 120.400 0.013 0.000 2.479 418 D HA 0.082 4.722 4.640 0.000 0.000 0.257 418 D C 0.638 176.921 176.300 -0.029 0.000 1.230 418 D CA 0.082 54.081 54.000 -0.003 0.000 0.912 418 D CB -0.542 40.258 40.800 0.001 0.000 1.130 418 D HN 0.285 nan 8.370 nan 0.000 0.515 419 G N 2.879 111.652 108.800 -0.046 0.000 2.899 419 G HA2 0.087 4.047 3.960 0.000 0.000 0.258 419 G HA3 0.087 4.047 3.960 0.000 0.000 0.258 419 G C 0.258 175.065 174.900 -0.155 0.000 0.765 419 G CA -0.468 44.574 45.100 -0.098 0.000 2.018 419 G HN 0.575 nan 8.290 nan 0.000 0.587 420 I N 0.860 121.324 120.570 -0.176 0.000 2.529 420 I HA 0.248 4.418 4.170 0.000 0.000 0.284 420 I C 0.633 176.457 176.117 -0.488 0.000 1.082 420 I CA -0.327 60.798 61.300 -0.292 0.000 1.406 420 I CB 1.429 39.257 38.000 -0.287 0.000 1.405 420 I HN 0.318 nan 8.210 nan 0.000 0.548 421 I N 5.157 125.423 120.570 -0.506 0.000 2.439 421 I HA 0.412 4.582 4.170 0.000 0.000 0.285 421 I C -1.530 174.328 176.117 -0.432 0.000 1.021 421 I CA -0.671 60.311 61.300 -0.530 0.000 1.091 421 I CB 1.057 38.695 38.000 -0.603 0.000 1.242 421 I HN 0.393 nan 8.210 nan 0.000 0.439 422 Y N 5.030 125.306 120.300 -0.041 0.000 2.425 422 Y HA 0.374 4.924 4.550 0.000 0.000 0.347 422 Y C 1.132 177.041 175.900 0.015 0.000 0.976 422 Y CA -0.286 57.847 58.100 0.056 0.000 1.190 422 Y CB 1.136 39.639 38.460 0.072 0.000 1.136 422 Y HN 0.698 nan 8.280 nan 0.000 0.517 423 S N 1.261 117.070 115.700 0.182 0.000 2.624 423 S HA 0.260 4.730 4.470 0.000 0.000 0.263 423 S C 1.139 175.823 174.600 0.141 0.000 1.287 423 S CA 0.384 58.671 58.200 0.144 0.000 0.990 423 S CB 0.721 64.044 63.200 0.205 0.000 0.950 423 S HN 0.894 nan 8.310 nan 0.000 0.561 424 T N -2.028 112.588 114.554 0.104 0.000 3.051 424 T HA 0.150 4.500 4.350 0.000 0.000 0.254 424 T C 0.809 175.549 174.700 0.066 0.000 0.916 424 T CA 0.998 63.147 62.100 0.082 0.000 0.894 424 T CB -0.817 68.084 68.868 0.055 0.000 1.251 424 T HN 1.838 nan 8.240 nan 0.000 0.517 425 S N 0.487 116.225 115.700 0.062 0.000 3.476 425 S HA -0.143 4.327 4.470 0.000 0.000 0.309 425 S C -0.099 174.519 174.600 0.031 0.000 1.222 425 S CA 0.854 59.081 58.200 0.046 0.000 0.922 425 S CB -2.772 60.456 63.200 0.048 0.000 1.023 425 S HN 0.743 nan 8.310 nan 0.000 0.591 426 L N 1.227 122.465 121.223 0.025 0.000 2.334 426 L HA 0.802 5.142 4.340 0.000 0.000 0.273 426 L C 0.425 177.297 176.870 0.003 0.000 1.013 426 L CA 0.059 54.904 54.840 0.010 0.000 0.816 426 L CB 2.201 44.265 42.059 0.007 0.000 1.278 426 L HN 0.513 nan 8.230 nan 0.000 0.431 427 T N -0.307 114.248 114.554 0.001 0.000 2.890 427 T HA 0.392 4.742 4.350 0.000 0.000 0.295 427 T C -0.738 173.985 174.700 0.040 0.000 0.993 427 T CA -0.503 61.611 62.100 0.023 0.000 0.979 427 T CB 0.729 69.613 68.868 0.026 0.000 0.967 427 T HN 0.227 nan 8.240 nan 0.000 0.441 428 F N 3.845 123.748 119.950 -0.079 0.000 2.495 428 F HA 0.504 5.031 4.527 -0.000 0.000 0.365 428 F C 0.186 175.968 175.800 -0.029 0.000 1.090 428 F CA -0.140 57.826 58.000 -0.055 0.000 1.235 428 F CB 0.813 39.799 39.000 -0.024 0.000 1.119 428 F HN 0.676 nan 8.300 nan 0.000 0.562 429 T N 6.870 121.431 114.554 0.011 0.000 2.893 429 T HA 0.262 4.612 4.350 0.000 0.000 0.324 429 T C -0.812 174.057 174.700 0.282 0.000 1.082 429 T CA -0.247 61.955 62.100 0.170 0.000 0.983 429 T CB -0.307 68.562 68.868 0.002 0.000 1.005 429 T HN 0.322 nan 8.240 nan 0.000 0.475 430 Y N 2.711 123.351 120.300 0.567 0.000 2.683 430 Y HA 0.296 4.846 4.550 -0.000 0.000 0.340 430 Y C 1.610 177.667 175.900 0.260 0.000 1.245 430 Y CA 0.281 58.681 58.100 0.501 0.000 1.485 430 Y CB 0.437 39.092 38.460 0.325 0.000 1.328 430 Y HN 0.583 nan 8.280 nan 0.000 0.603 431 T N 2.114 116.888 114.554 0.367 0.000 2.952 431 T HA 0.416 4.766 4.350 0.000 0.000 0.305 431 T C -3.060 171.768 174.700 0.213 0.000 1.064 431 T CA -2.339 59.892 62.100 0.219 0.000 1.008 431 T CB 1.881 70.825 68.868 0.127 0.000 1.078 431 T HN 0.231 nan 8.240 nan 0.000 0.459 432 P HA 0.249 nan 4.420 nan 0.000 0.266 432 P C -0.358 177.030 177.300 0.146 0.000 1.195 432 P CA -0.099 63.103 63.100 0.171 0.000 0.768 432 P CB 0.463 32.243 31.700 0.133 0.000 0.838 433 E N 3.249 123.541 120.200 0.154 0.000 2.384 433 E HA 0.215 4.565 4.350 0.000 0.000 0.266 433 E C -1.433 175.211 176.600 0.074 0.000 1.012 433 E CA -0.544 55.922 56.400 0.110 0.000 0.901 433 E CB -0.785 28.976 29.700 0.103 0.000 0.967 433 E HN 0.442 nan 8.360 nan 0.000 0.435 434 P HA 0.000 nan 4.420 nan 0.000 0.216 434 P CA 0.000 63.123 63.100 0.038 0.000 0.800 434 P CB 0.000 31.720 31.700 0.033 0.000 0.726