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 3iag_1_C DATA FIRST_RESID 53 DATA SEQUENCE PPKRLTREAM RNYLKERGDQ TVLILHAKVA QKSYGNEKRF FCPPPCVYLM DATA SEQUENCE GSGWKKKKEQ MERDGCSEQE SQPCAFIGIG NSDQEMQQLN LEGKNYCTAK DATA SEQUENCE TLYISDSDKR KHFMLSVKMF YGNSDDIGVF LSKRIKVISK PSKKKQSLKN DATA SEQUENCE ADLCIASGTK VALFNRLRSQ TVSTRYLHVE GGNFHASSQQ WGAFYIHLLD DATA SEQUENCE DDESEGEEFT VRDGYIHYGQ TVKLVCSVTG MALPRLIIRK VDKQTALLDA DATA SEQUENCE DDPVSQLHKC AFYLKDTERM YLCLSQERII QFQATPCPKE QNKEMINDGA DATA SEQUENCE SWTIISTDKA EYTFYEGMGP VLAPVTPVPV VESLQLNGGG DVAMLELTGQ DATA SEQUENCE NFTPNLRVWF GDVEAETMYR CGESMLCVVP DISAFREGWR WVRQPVQVPV DATA SEQUENCE TLVRNDGVIY STSLTFTYTP EP 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 53 P HA 0.000 nan 4.420 nan 0.000 0.216 53 P C 0.000 177.296 177.300 -0.007 0.000 1.155 53 P CA 0.000 63.097 63.100 -0.006 0.000 0.800 53 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 54 P HA 0.464 nan 4.420 nan 0.000 0.279 54 P C -1.054 176.244 177.300 -0.003 0.000 1.239 54 P CA -0.594 62.501 63.100 -0.009 0.000 0.789 54 P CB 0.669 32.364 31.700 -0.009 0.000 0.933 55 K N 2.416 122.813 120.400 -0.006 0.000 2.183 55 K HA 0.408 4.727 4.320 -0.003 0.000 0.274 55 K C 0.191 176.797 176.600 0.010 0.000 1.009 55 K CA -0.768 55.520 56.287 0.003 0.000 0.888 55 K CB 1.645 34.143 32.500 -0.003 0.000 1.078 55 K HN 0.304 nan 8.250 nan 0.000 0.459 56 R N 1.474 121.994 120.500 0.033 0.000 2.641 56 R HA 0.092 4.430 4.340 -0.003 0.000 0.269 56 R C 0.102 176.443 176.300 0.069 0.000 1.074 56 R CA -0.741 55.398 56.100 0.063 0.000 1.133 56 R CB 0.301 30.657 30.300 0.093 0.000 1.029 56 R HN 0.424 nan 8.270 nan 0.000 0.488 57 L N 1.983 123.251 121.223 0.075 0.000 2.453 57 L HA 0.031 4.369 4.340 -0.003 0.000 0.272 57 L C 0.289 177.254 176.870 0.158 0.000 1.182 57 L CA 0.714 55.559 54.840 0.008 0.000 0.858 57 L CB 0.853 42.781 42.059 -0.220 0.000 1.120 57 L HN 0.740 nan 8.230 nan 0.000 0.474 58 T N 1.525 116.145 114.554 0.110 0.000 2.927 58 T HA 0.423 4.772 4.350 -0.003 0.000 0.281 58 T C 1.232 176.076 174.700 0.240 0.000 0.998 58 T CA -0.648 61.562 62.100 0.183 0.000 1.019 58 T CB 0.980 69.908 68.868 0.100 0.000 1.061 58 T HN 0.651 nan 8.240 nan 0.000 0.518 59 R N 0.200 120.872 120.500 0.287 0.000 2.096 59 R HA -0.103 4.235 4.340 -0.003 0.000 0.235 59 R C 2.404 178.807 176.300 0.170 0.000 1.127 59 R CA 1.691 57.973 56.100 0.303 0.000 0.968 59 R CB -0.328 30.095 30.300 0.205 0.000 0.861 59 R HN 0.882 nan 8.270 nan 0.000 0.440 60 E N 0.896 121.163 120.200 0.110 0.000 2.051 60 E HA -0.196 4.152 4.350 -0.003 0.000 0.192 60 E C 1.978 178.616 176.600 0.063 0.000 0.991 60 E CA 1.289 57.732 56.400 0.073 0.000 0.799 60 E CB -0.054 29.678 29.700 0.053 0.000 0.748 60 E HN 0.362 nan 8.360 nan 0.000 0.449 61 A N 0.590 123.442 122.820 0.053 0.000 1.933 61 A HA -0.197 4.121 4.320 -0.003 0.000 0.218 61 A C 2.102 179.704 177.584 0.030 0.000 1.175 61 A CA 1.759 53.820 52.037 0.039 0.000 0.628 61 A CB -0.542 18.466 19.000 0.013 0.000 0.814 61 A HN 0.432 nan 8.150 nan 0.000 0.444 62 M N -0.125 119.465 119.600 -0.015 0.000 2.132 62 M HA -0.048 4.431 4.480 -0.003 0.000 0.263 62 M C 1.998 178.347 176.300 0.081 0.000 1.065 62 M CA 1.537 56.813 55.300 -0.039 0.000 1.122 62 M CB -0.499 32.000 32.600 -0.168 0.000 1.365 62 M HN 0.367 nan 8.290 nan 0.000 0.411 63 R N -0.116 120.437 120.500 0.089 0.000 2.091 63 R HA -0.142 4.196 4.340 -0.003 0.000 0.238 63 R C 2.010 178.330 176.300 0.033 0.000 1.136 63 R CA 2.035 58.178 56.100 0.071 0.000 0.959 63 R CB -0.787 29.555 30.300 0.069 0.000 0.856 63 R HN 0.625 nan 8.270 nan 0.000 0.437 64 N N -0.366 118.359 118.700 0.041 0.000 2.084 64 N HA -0.229 4.509 4.740 -0.003 0.000 0.190 64 N C 1.697 177.201 175.510 -0.010 0.000 1.030 64 N CA 1.174 54.238 53.050 0.023 0.000 0.849 64 N CB -0.241 38.276 38.487 0.050 0.000 1.012 64 N HN 0.196 nan 8.380 nan 0.000 0.423 65 Y N 1.927 122.156 120.300 -0.118 0.000 2.128 65 Y HA -0.150 4.398 4.550 -0.004 0.000 0.284 65 Y C 1.902 177.666 175.900 -0.226 0.000 1.154 65 Y CA 1.392 59.330 58.100 -0.269 0.000 1.149 65 Y CB -0.423 37.856 38.460 -0.302 0.000 0.976 65 Y HN 0.019 nan 8.280 nan 0.000 0.505 66 L N 0.069 121.147 121.223 -0.240 0.000 2.201 66 L HA -0.203 4.136 4.340 -0.003 0.000 0.212 66 L C 2.580 179.289 176.870 -0.267 0.000 1.105 66 L CA 1.436 56.106 54.840 -0.284 0.000 0.775 66 L CB -0.498 41.537 42.059 -0.039 0.000 0.913 66 L HN 0.179 nan 8.230 nan 0.000 0.440 67 K N 0.082 120.368 120.400 -0.191 0.000 2.057 67 K HA -0.178 4.140 4.320 -0.003 0.000 0.207 67 K C 1.761 178.244 176.600 -0.195 0.000 1.049 67 K CA 1.611 57.809 56.287 -0.150 0.000 0.931 67 K CB 0.190 32.636 32.500 -0.090 0.000 0.714 67 K HN 0.421 nan 8.250 nan 0.000 0.440 68 E N -0.889 119.146 120.200 -0.275 0.000 2.256 68 E HA 0.118 4.467 4.350 -0.003 0.000 0.198 68 E C -0.298 176.083 176.600 -0.365 0.000 0.908 68 E CA -0.266 55.980 56.400 -0.256 0.000 0.915 68 E CB 0.530 30.113 29.700 -0.195 0.000 0.890 68 E HN 0.050 nan 8.360 nan 0.000 0.484 69 R N 0.300 120.395 120.500 -0.675 0.000 3.336 69 R HA -0.123 4.216 4.340 -0.003 0.000 0.260 69 R C 0.195 176.275 176.300 -0.366 0.000 1.032 69 R CA 0.724 56.373 56.100 -0.752 0.000 0.693 69 R CB -2.526 27.472 30.300 -0.503 0.000 1.134 69 R HN 0.375 nan 8.270 nan 0.000 0.433 70 G N 1.045 109.648 108.800 -0.328 0.000 3.455 70 G HA2 0.076 4.034 3.960 -0.003 0.000 0.250 70 G HA3 0.076 4.034 3.960 -0.003 0.000 0.250 70 G C 0.373 175.305 174.900 0.054 0.000 1.071 70 G CA -0.399 44.653 45.100 -0.080 0.000 1.812 70 G HN 0.284 nan 8.290 nan 0.000 0.643 71 D N 0.280 120.690 120.400 0.016 0.000 2.361 71 D HA 0.077 4.715 4.640 -0.003 0.000 0.239 71 D C 0.304 176.500 176.300 -0.174 0.000 1.200 71 D CA 0.583 54.608 54.000 0.041 0.000 0.915 71 D CB 1.130 41.942 40.800 0.019 0.000 1.170 71 D HN 0.235 nan 8.370 nan 0.000 0.444 72 Q N 0.199 119.690 119.800 -0.516 0.000 2.290 72 Q HA 0.352 4.690 4.340 -0.003 0.000 0.259 72 Q C -0.662 174.918 176.000 -0.699 0.000 0.941 72 Q CA -0.216 54.993 55.803 -0.989 0.000 0.912 72 Q CB 1.748 29.389 28.738 -1.828 0.000 1.244 72 Q HN 0.259 nan 8.270 nan 0.000 0.441 73 T N 1.495 116.022 114.554 -0.045 0.000 2.863 73 T HA 0.491 4.840 4.350 -0.003 0.000 0.285 73 T C -0.831 174.066 174.700 0.327 0.000 1.009 73 T CA -0.509 61.658 62.100 0.111 0.000 0.989 73 T CB 1.480 70.411 68.868 0.105 0.000 1.004 73 T HN 0.237 nan 8.240 nan 0.000 0.455 74 V N 4.284 124.340 119.914 0.237 0.000 2.448 74 V HA 0.509 4.627 4.120 -0.003 0.000 0.295 74 V C -0.498 175.668 176.094 0.120 0.000 1.025 74 V CA -0.764 61.589 62.300 0.088 0.000 0.859 74 V CB 1.431 33.036 31.823 -0.363 0.000 0.988 74 V HN 0.683 nan 8.190 nan 0.000 0.431 75 L N 5.976 127.264 121.223 0.107 0.000 2.329 75 L HA 0.648 4.986 4.340 -0.003 0.000 0.279 75 L C -0.765 176.203 176.870 0.162 0.000 1.014 75 L CA -0.567 54.337 54.840 0.107 0.000 0.814 75 L CB 2.071 44.165 42.059 0.058 0.000 1.257 75 L HN 0.493 nan 8.230 nan 0.000 0.424 76 I N 4.434 125.115 120.570 0.185 0.000 2.411 76 I HA 0.363 4.531 4.170 -0.003 0.000 0.284 76 I C -0.538 175.752 176.117 0.288 0.000 1.012 76 I CA -0.315 61.133 61.300 0.247 0.000 1.119 76 I CB 1.583 39.755 38.000 0.287 0.000 1.261 76 I HN 0.320 nan 8.210 nan 0.000 0.448 77 L N 7.024 128.415 121.223 0.280 0.000 2.307 77 L HA 0.659 4.998 4.340 -0.003 0.000 0.284 77 L C -0.377 176.802 176.870 0.515 0.000 1.023 77 L CA -0.619 54.375 54.840 0.257 0.000 0.810 77 L CB 1.218 43.287 42.059 0.018 0.000 1.231 77 L HN 0.672 nan 8.230 nan 0.000 0.423 78 H N 1.358 120.661 119.070 0.390 0.000 3.003 78 H HA 0.575 5.129 4.556 -0.003 0.000 0.327 78 H C -1.320 174.065 175.328 0.095 0.000 1.353 78 H CA -0.940 55.255 56.048 0.246 0.000 1.142 78 H CB 1.378 31.221 29.762 0.136 0.000 1.864 78 H HN 0.633 nan 8.280 nan 0.000 0.529 79 A N 1.109 123.927 122.820 -0.003 0.000 2.366 79 A HA 0.224 4.542 4.320 -0.003 0.000 0.249 79 A C 0.883 178.466 177.584 -0.002 0.000 1.084 79 A CA -0.415 51.581 52.037 -0.070 0.000 0.794 79 A CB 0.420 19.374 19.000 -0.077 0.000 1.034 79 A HN 0.734 nan 8.150 nan 0.000 0.491 80 K N -0.385 119.989 120.400 -0.042 0.000 2.426 80 K HA 0.168 4.486 4.320 -0.003 0.000 0.193 80 K C 0.077 176.647 176.600 -0.050 0.000 1.028 80 K CA 0.752 57.022 56.287 -0.029 0.000 1.047 80 K CB -0.066 32.413 32.500 -0.035 0.000 0.821 80 K HN 0.664 nan 8.250 nan 0.000 0.513 81 V N -3.478 116.405 119.914 -0.053 0.000 3.078 81 V HA 0.867 4.985 4.120 -0.003 0.000 0.311 81 V C -1.560 174.492 176.094 -0.072 0.000 1.138 81 V CA -1.285 60.986 62.300 -0.049 0.000 1.007 81 V CB 1.941 33.765 31.823 0.002 0.000 1.045 81 V HN -0.095 nan 8.190 nan 0.000 0.432 82 A N 2.071 124.866 122.820 -0.041 0.000 2.427 82 A HA 0.728 5.046 4.320 -0.003 0.000 0.298 82 A C -0.734 176.913 177.584 0.105 0.000 1.036 82 A CA -0.611 51.403 52.037 -0.040 0.000 0.701 82 A CB 1.846 20.682 19.000 -0.273 0.000 1.250 82 A HN 1.117 nan 8.150 nan 0.000 0.412 83 Q N 2.061 121.953 119.800 0.153 0.000 2.288 83 Q HA 0.333 4.671 4.340 -0.003 0.000 0.254 83 Q C 0.127 176.214 176.000 0.145 0.000 0.932 83 Q CA -0.469 55.421 55.803 0.145 0.000 0.902 83 Q CB 0.763 29.590 28.738 0.148 0.000 1.203 83 Q HN 0.715 nan 8.270 nan 0.000 0.415 84 K N 1.563 121.992 120.400 0.049 0.000 2.154 84 K HA 0.326 4.644 4.320 -0.003 0.000 0.264 84 K C -0.898 175.590 176.600 -0.186 0.000 1.008 84 K CA -0.518 55.726 56.287 -0.072 0.000 0.937 84 K CB 1.173 33.554 32.500 -0.198 0.000 1.002 84 K HN 0.370 nan 8.250 nan 0.000 0.469 85 S N 1.438 117.035 115.700 -0.171 0.000 2.462 85 S HA 0.301 4.769 4.470 -0.003 0.000 0.294 85 S C -1.102 173.328 174.600 -0.284 0.000 1.144 85 S CA -0.643 57.471 58.200 -0.145 0.000 1.088 85 S CB 0.199 63.402 63.200 0.005 0.000 1.009 85 S HN 0.448 nan 8.310 nan 0.000 0.484 86 Y N 1.356 121.671 120.300 0.025 0.000 2.419 86 Y HA 0.573 5.121 4.550 -0.003 0.000 0.328 86 Y C 1.409 177.309 175.900 0.001 0.000 1.162 86 Y CA 0.558 58.668 58.100 0.017 0.000 1.174 86 Y CB 0.933 39.400 38.460 0.011 0.000 1.228 86 Y HN 0.968 nan 8.280 nan 0.000 0.473 87 G N 1.915 110.817 108.800 0.171 0.000 2.622 87 G HA2 -0.380 3.578 3.960 -0.003 0.000 0.307 87 G HA3 -0.380 3.578 3.960 -0.003 0.000 0.307 87 G C 0.644 175.568 174.900 0.041 0.000 1.226 87 G CA 0.667 45.819 45.100 0.087 0.000 0.997 87 G HN 0.688 nan 8.290 nan 0.000 0.551 88 N N 2.145 120.851 118.700 0.009 0.000 2.236 88 N HA 0.128 4.867 4.740 -0.003 0.000 0.196 88 N C 0.632 176.086 175.510 -0.094 0.000 1.114 88 N CA 0.440 53.473 53.050 -0.028 0.000 0.859 88 N CB 0.459 38.930 38.487 -0.026 0.000 0.982 88 N HN 0.693 nan 8.380 nan 0.000 0.493 89 E N 1.038 121.184 120.200 -0.090 0.000 2.422 89 E HA 0.106 4.455 4.350 -0.003 0.000 0.260 89 E C -0.151 176.260 176.600 -0.314 0.000 1.108 89 E CA 0.504 56.806 56.400 -0.163 0.000 0.943 89 E CB 0.743 30.388 29.700 -0.092 0.000 0.961 89 E HN -0.059 nan 8.360 nan 0.000 0.443 90 K N 2.412 122.532 120.400 -0.467 0.000 2.559 90 K HA 0.319 4.637 4.320 -0.003 0.000 0.249 90 K C -0.812 175.397 176.600 -0.652 0.000 0.958 90 K CA -0.402 55.437 56.287 -0.746 0.000 0.901 90 K CB 1.562 33.463 32.500 -0.997 0.000 1.124 90 K HN 0.231 nan 8.250 nan 0.000 0.437 91 R N 3.237 123.545 120.500 -0.321 0.000 2.215 91 R HA 0.285 4.623 4.340 -0.003 0.000 0.337 91 R C -0.402 175.895 176.300 -0.005 0.000 1.010 91 R CA -0.470 55.516 56.100 -0.190 0.000 0.871 91 R CB 0.506 30.799 30.300 -0.012 0.000 1.134 91 R HN 0.407 nan 8.270 nan 0.000 0.477 92 F N 2.409 122.400 119.950 0.069 0.000 2.459 92 F HA 0.174 4.699 4.527 -0.003 0.000 0.346 92 F C 0.946 176.884 175.800 0.230 0.000 1.128 92 F CA -0.585 57.456 58.000 0.068 0.000 1.268 92 F CB 0.595 39.605 39.000 0.018 0.000 1.161 92 F HN 0.317 nan 8.300 nan 0.000 0.583 93 F N 1.786 121.916 119.950 0.300 0.000 2.590 93 F HA 0.087 4.613 4.527 -0.002 0.000 0.389 93 F C 0.271 176.115 175.800 0.072 0.000 1.049 93 F CA -0.434 57.668 58.000 0.169 0.000 1.199 93 F CB 0.134 39.231 39.000 0.162 0.000 1.058 93 F HN 0.260 nan 8.300 nan 0.000 0.556 94 C N 5.766 125.180 119.300 0.191 0.000 2.364 94 C HA 0.386 4.844 4.460 -0.003 0.000 0.324 94 C C -1.873 173.050 174.990 -0.112 0.000 1.234 94 C CA -1.661 57.323 59.018 -0.057 0.000 1.417 94 C CB 1.430 29.041 27.740 -0.216 0.000 2.101 94 C HN 0.522 nan 8.230 nan 0.000 0.466 95 P HA 0.217 nan 4.420 nan 0.000 0.272 95 P C -2.716 174.294 177.300 -0.483 0.000 1.230 95 P CA -1.153 61.484 63.100 -0.771 0.000 0.788 95 P CB -0.168 30.363 31.700 -1.949 0.000 0.949 96 P HA 0.194 nan 4.420 nan 0.000 0.271 96 P C -2.468 174.968 177.300 0.228 0.000 1.226 96 P CA -1.438 61.676 63.100 0.023 0.000 0.765 96 P CB -0.941 30.773 31.700 0.023 0.000 0.835 97 P HA -0.036 nan 4.420 nan 0.000 0.266 97 P C -0.190 177.293 177.300 0.306 0.000 1.193 97 P CA 0.281 63.604 63.100 0.371 0.000 0.770 97 P CB 0.325 32.219 31.700 0.324 0.000 0.836 98 C N 3.945 123.426 119.300 0.302 0.000 2.482 98 C HA 0.523 4.981 4.460 -0.003 0.000 0.317 98 C C -0.685 174.329 174.990 0.040 0.000 1.197 98 C CA -0.414 58.650 59.018 0.076 0.000 1.432 98 C CB 0.621 28.311 27.740 -0.083 0.000 2.062 98 C HN 0.312 nan 8.230 nan 0.000 0.471 99 V N 6.549 126.417 119.914 -0.076 0.000 2.398 99 V HA 0.455 4.573 4.120 -0.003 0.000 0.286 99 V C -0.938 175.042 176.094 -0.190 0.000 1.026 99 V CA -0.294 61.975 62.300 -0.050 0.000 0.868 99 V CB 1.077 32.858 31.823 -0.070 0.000 0.982 99 V HN 0.828 nan 8.190 nan 0.000 0.443 100 Y N 4.302 124.562 120.300 -0.067 0.000 2.393 100 Y HA 0.601 5.150 4.550 -0.002 0.000 0.341 100 Y C 0.023 175.836 175.900 -0.144 0.000 0.988 100 Y CA -0.828 57.224 58.100 -0.080 0.000 1.078 100 Y CB 1.904 40.313 38.460 -0.085 0.000 1.203 100 Y HN 0.407 nan 8.280 nan 0.000 0.453 101 L N 5.346 126.511 121.223 -0.098 0.000 2.262 101 L HA 0.454 4.792 4.340 -0.003 0.000 0.288 101 L C -0.585 176.245 176.870 -0.068 0.000 1.035 101 L CA -0.360 54.279 54.840 -0.335 0.000 0.820 101 L CB 0.395 41.804 42.059 -1.083 0.000 1.204 101 L HN 0.543 nan 8.230 nan 0.000 0.424 102 M N 1.993 121.705 119.600 0.187 0.000 2.705 102 M HA 0.741 5.219 4.480 -0.003 0.000 0.311 102 M C 0.429 176.912 176.300 0.306 0.000 1.214 102 M CA -0.530 54.882 55.300 0.187 0.000 0.920 102 M CB 1.752 34.404 32.600 0.086 0.000 1.687 102 M HN 0.637 nan 8.290 nan 0.000 0.481 103 G N 0.774 109.685 108.800 0.186 0.000 2.675 103 G HA2 -0.116 3.843 3.960 -0.003 0.000 0.686 103 G HA3 -0.116 3.843 3.960 -0.003 0.000 0.686 103 G C 0.137 175.132 174.900 0.159 0.000 1.215 103 G CA -0.102 45.074 45.100 0.127 0.000 0.777 103 G HN 0.962 nan 8.290 nan 0.000 0.638 104 S N -0.090 115.655 115.700 0.075 0.000 2.561 104 S HA 0.221 4.690 4.470 -0.003 0.000 0.225 104 S C 2.307 176.949 174.600 0.069 0.000 0.977 104 S CA 1.388 59.635 58.200 0.077 0.000 0.926 104 S CB 0.372 63.593 63.200 0.036 0.000 0.769 104 S HN 2.047 nan 8.310 nan 0.000 0.533 105 G N 0.382 109.184 108.800 0.003 0.000 2.448 105 G HA2 -0.050 3.908 3.960 -0.003 0.000 0.218 105 G HA3 -0.050 3.908 3.960 -0.003 0.000 0.218 105 G C 0.936 175.758 174.900 -0.129 0.000 1.135 105 G CA 0.204 45.257 45.100 -0.078 0.000 0.784 105 G HN 0.640 nan 8.290 nan 0.000 0.543 106 W N 0.687 122.014 121.300 0.044 0.000 2.379 106 W HA 0.100 4.758 4.660 -0.003 0.000 0.307 106 W C 2.666 179.224 176.519 0.064 0.000 1.200 106 W CA 1.161 58.551 57.345 0.074 0.000 1.297 106 W CB 0.014 29.511 29.460 0.061 0.000 1.140 106 W HN 0.115 nan 8.180 nan 0.000 0.507 107 K N 1.472 122.026 120.400 0.257 0.000 2.057 107 K HA -0.261 4.058 4.320 -0.003 0.000 0.207 107 K C 2.090 178.748 176.600 0.096 0.000 1.049 107 K CA 1.928 58.307 56.287 0.154 0.000 0.931 107 K CB -0.311 32.257 32.500 0.113 0.000 0.714 107 K HN 0.042 nan 8.250 nan 0.000 0.440 108 K N 0.725 121.167 120.400 0.071 0.000 2.097 108 K HA -0.217 4.101 4.320 -0.003 0.000 0.206 108 K C 2.092 178.698 176.600 0.010 0.000 1.049 108 K CA 1.696 58.005 56.287 0.037 0.000 0.933 108 K CB -0.069 32.456 32.500 0.041 0.000 0.717 108 K HN -0.057 nan 8.250 nan 0.000 0.442 109 K N 1.639 122.042 120.400 0.006 0.000 2.057 109 K HA -0.129 4.190 4.320 -0.003 0.000 0.206 109 K C 1.999 178.583 176.600 -0.026 0.000 1.050 109 K CA 1.600 57.866 56.287 -0.035 0.000 0.935 109 K CB -0.122 32.361 32.500 -0.028 0.000 0.715 109 K HN 0.146 nan 8.250 nan 0.000 0.439 110 K N 0.697 121.130 120.400 0.055 0.000 2.026 110 K HA -0.192 4.127 4.320 -0.003 0.000 0.208 110 K C 1.743 178.352 176.600 0.014 0.000 1.048 110 K CA 1.930 58.247 56.287 0.050 0.000 0.929 110 K CB -0.102 32.462 32.500 0.107 0.000 0.713 110 K HN 0.277 nan 8.250 nan 0.000 0.439 111 E N 0.384 120.595 120.200 0.019 0.000 2.110 111 E HA -0.235 4.113 4.350 -0.003 0.000 0.193 111 E C 2.230 178.823 176.600 -0.012 0.000 0.988 111 E CA 1.095 57.500 56.400 0.007 0.000 0.804 111 E CB -0.032 29.676 29.700 0.014 0.000 0.745 111 E HN 0.367 nan 8.360 nan 0.000 0.458 112 Q N 0.860 120.644 119.800 -0.027 0.000 2.020 112 Q HA -0.194 4.144 4.340 -0.003 0.000 0.202 112 Q C 2.172 178.138 176.000 -0.056 0.000 0.982 112 Q CA 1.477 57.253 55.803 -0.044 0.000 0.838 112 Q CB -0.109 28.592 28.738 -0.063 0.000 0.899 112 Q HN 0.338 nan 8.270 nan 0.000 0.423 113 M N 0.378 119.930 119.600 -0.080 0.000 2.080 113 M HA -0.207 4.271 4.480 -0.003 0.000 0.260 113 M C 2.013 178.286 176.300 -0.044 0.000 1.068 113 M CA 1.985 57.233 55.300 -0.087 0.000 1.109 113 M CB -0.308 32.206 32.600 -0.143 0.000 1.342 113 M HN 0.214 nan 8.290 nan 0.000 0.405 114 E N -0.224 119.960 120.200 -0.025 0.000 2.077 114 E HA -0.228 4.120 4.350 -0.003 0.000 0.193 114 E C 2.004 178.598 176.600 -0.010 0.000 0.989 114 E CA 1.037 57.431 56.400 -0.009 0.000 0.800 114 E CB -0.224 29.477 29.700 0.002 0.000 0.746 114 E HN 0.274 nan 8.360 nan 0.000 0.452 115 R N 1.658 122.150 120.500 -0.013 0.000 2.105 115 R HA -0.150 4.188 4.340 -0.003 0.000 0.239 115 R C 1.082 177.373 176.300 -0.015 0.000 1.135 115 R CA 1.657 57.750 56.100 -0.012 0.000 0.967 115 R CB -0.240 30.052 30.300 -0.014 0.000 0.861 115 R HN 0.057 nan 8.270 nan 0.000 0.442 116 D N -1.309 119.078 120.400 -0.021 0.000 2.363 116 D HA 0.140 4.778 4.640 -0.003 0.000 0.226 116 D C 0.765 177.056 176.300 -0.015 0.000 1.020 116 D CA 1.148 55.136 54.000 -0.021 0.000 0.892 116 D CB 0.527 41.308 40.800 -0.031 0.000 0.900 116 D HN 0.531 nan 8.370 nan 0.000 0.531 117 G N -0.355 108.439 108.800 -0.011 0.000 2.205 117 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.180 117 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.180 117 G C 0.464 175.363 174.900 -0.000 0.000 1.004 117 G CA -0.229 44.868 45.100 -0.004 0.000 0.670 117 G HN 0.342 nan 8.290 nan 0.000 0.496 118 C N 2.720 122.018 119.300 -0.003 0.000 2.644 118 C HA 0.632 5.090 4.460 -0.003 0.000 0.417 118 C C 1.742 176.740 174.990 0.013 0.000 1.304 118 C CA 0.366 59.387 59.018 0.006 0.000 2.035 118 C CB 0.473 28.212 27.740 -0.001 0.000 2.673 118 C HN 0.940 nan 8.230 nan 0.000 0.602 119 S N 2.384 118.097 115.700 0.022 0.000 2.641 119 S HA 0.150 4.619 4.470 -0.003 0.000 0.261 119 S C 0.839 175.458 174.600 0.031 0.000 1.257 119 S CA -0.323 57.891 58.200 0.023 0.000 0.983 119 S CB 0.437 63.652 63.200 0.026 0.000 0.990 119 S HN 0.778 nan 8.310 nan 0.000 0.572 120 E N 0.469 120.686 120.200 0.029 0.000 2.110 120 E HA -0.240 4.109 4.350 -0.003 0.000 0.193 120 E C 2.200 178.828 176.600 0.046 0.000 0.988 120 E CA 1.491 57.912 56.400 0.035 0.000 0.804 120 E CB -0.265 29.449 29.700 0.024 0.000 0.745 120 E HN 0.857 nan 8.360 nan 0.000 0.458 121 Q N 1.404 121.231 119.800 0.045 0.000 2.119 121 Q HA -0.159 4.179 4.340 -0.003 0.000 0.201 121 Q C 1.555 177.608 176.000 0.088 0.000 0.972 121 Q CA 1.640 57.478 55.803 0.058 0.000 0.847 121 Q CB -0.203 28.566 28.738 0.051 0.000 0.903 121 Q HN 0.241 nan 8.270 nan 0.000 0.433 122 E N 0.542 120.792 120.200 0.083 0.000 2.150 122 E HA -0.119 4.229 4.350 -0.003 0.000 0.193 122 E C 1.696 178.376 176.600 0.132 0.000 0.985 122 E CA 1.326 57.789 56.400 0.104 0.000 0.814 122 E CB 0.041 29.782 29.700 0.069 0.000 0.752 122 E HN 0.647 nan 8.360 nan 0.000 0.466 123 S N 0.006 115.768 115.700 0.104 0.000 2.548 123 S HA -0.012 4.456 4.470 -0.003 0.000 0.215 123 S C 0.871 175.606 174.600 0.224 0.000 0.976 123 S CA -0.332 57.933 58.200 0.109 0.000 0.908 123 S CB 0.236 63.463 63.200 0.045 0.000 0.781 123 S HN -0.012 nan 8.310 nan 0.000 0.519 124 Q N 3.425 123.335 119.800 0.183 0.000 2.286 124 Q HA 0.360 4.698 4.340 -0.003 0.000 0.267 124 Q C -2.894 173.211 176.000 0.175 0.000 1.028 124 Q CA -2.090 53.799 55.803 0.144 0.000 0.901 124 Q CB 0.345 29.119 28.738 0.060 0.000 1.183 124 Q HN 0.145 nan 8.270 nan 0.000 0.392 125 P HA 0.032 nan 4.420 nan 0.000 0.267 125 P C -0.955 176.217 177.300 -0.213 0.000 1.205 125 P CA -0.058 63.000 63.100 -0.070 0.000 0.765 125 P CB 0.613 32.203 31.700 -0.184 0.000 0.828 126 C N 3.235 122.313 119.300 -0.370 0.000 2.614 126 C HA 0.932 5.391 4.460 -0.003 0.000 0.320 126 C C 0.084 174.720 174.990 -0.589 0.000 1.200 126 C CA -0.166 58.555 59.018 -0.495 0.000 1.700 126 C CB 1.368 28.722 27.740 -0.643 0.000 2.275 126 C HN 0.637 nan 8.230 nan 0.000 0.492 127 A N 1.420 123.983 122.820 -0.429 0.000 2.574 127 A HA 0.899 5.217 4.320 -0.003 0.000 0.297 127 A C -1.663 175.792 177.584 -0.215 0.000 1.062 127 A CA -0.266 51.631 52.037 -0.232 0.000 0.686 127 A CB 0.823 19.710 19.000 -0.190 0.000 1.285 127 A HN 0.621 nan 8.150 nan 0.000 0.403 128 F N 0.610 120.525 119.950 -0.057 0.000 2.551 128 F HA 0.742 5.267 4.527 -0.003 0.000 0.316 128 F C -0.113 175.703 175.800 0.027 0.000 1.089 128 F CA -0.631 57.375 58.000 0.010 0.000 0.915 128 F CB 2.250 41.299 39.000 0.081 0.000 1.186 128 F HN 0.582 nan 8.300 nan 0.000 0.456 129 I N 1.398 122.063 120.570 0.158 0.000 2.647 129 I HA 0.878 5.046 4.170 -0.003 0.000 0.295 129 I C -0.657 175.530 176.117 0.117 0.000 1.078 129 I CA -0.172 61.203 61.300 0.127 0.000 1.048 129 I CB 1.859 39.908 38.000 0.082 0.000 1.239 129 I HN 0.665 nan 8.210 nan 0.000 0.421 130 G N 6.282 115.151 108.800 0.115 0.000 2.682 130 G HA2 0.526 4.484 3.960 -0.003 0.000 0.290 130 G HA3 0.526 4.484 3.960 -0.003 0.000 0.290 130 G C -1.093 173.868 174.900 0.103 0.000 1.425 130 G CA -0.869 44.277 45.100 0.076 0.000 0.807 130 G HN 0.819 nan 8.290 nan 0.000 0.482 131 I N -1.493 119.108 120.570 0.052 0.000 3.110 131 I HA 0.669 4.837 4.170 -0.003 0.000 0.314 131 I C 1.513 177.677 176.117 0.079 0.000 1.020 131 I CA -0.365 60.992 61.300 0.095 0.000 1.169 131 I CB 1.266 39.195 38.000 -0.118 0.000 1.437 131 I HN 0.576 nan 8.210 nan 0.000 0.595 132 G N 1.290 110.176 108.800 0.142 0.000 2.564 132 G HA2 -0.126 3.833 3.960 -0.003 0.000 0.216 132 G HA3 -0.126 3.833 3.960 -0.003 0.000 0.216 132 G C 0.519 175.447 174.900 0.047 0.000 1.124 132 G CA 0.724 45.896 45.100 0.119 0.000 0.764 132 G HN 0.777 nan 8.290 nan 0.000 0.550 133 N N -1.575 117.128 118.700 0.004 0.000 2.483 133 N HA 0.244 4.982 4.740 -0.003 0.000 0.153 133 N C -0.010 175.481 175.510 -0.031 0.000 1.848 133 N CA 0.439 53.480 53.050 -0.014 0.000 1.345 133 N CB 0.244 38.717 38.487 -0.025 0.000 0.966 133 N HN 0.020 nan 8.380 nan 0.000 0.590 134 S N 0.348 116.018 115.700 -0.050 0.000 3.465 134 S HA -0.088 4.380 4.470 -0.003 0.000 0.849 134 S C -0.477 174.099 174.600 -0.042 0.000 1.200 134 S CA 0.809 58.972 58.200 -0.061 0.000 0.947 134 S CB -0.403 62.744 63.200 -0.088 0.000 0.609 134 S HN 0.649 nan 8.310 nan 0.000 0.300 135 D N -1.194 119.183 120.400 -0.038 0.000 2.655 135 D HA -0.146 4.492 4.640 -0.003 0.000 0.219 135 D C 0.130 176.398 176.300 -0.053 0.000 1.241 135 D CA 1.549 55.523 54.000 -0.044 0.000 1.868 135 D CB -0.589 40.178 40.800 -0.054 0.000 1.358 135 D HN 0.557 nan 8.370 nan 0.000 0.583 136 Q N 1.545 121.297 119.800 -0.079 0.000 2.241 136 Q HA 0.399 4.737 4.340 -0.003 0.000 0.254 136 Q C -0.307 175.671 176.000 -0.036 0.000 0.917 136 Q CA 0.085 55.840 55.803 -0.079 0.000 0.919 136 Q CB 1.678 30.317 28.738 -0.163 0.000 1.237 136 Q HN 0.270 nan 8.270 nan 0.000 0.434 137 E N 1.656 121.852 120.200 -0.007 0.000 2.398 137 E HA 0.080 4.428 4.350 -0.003 0.000 0.263 137 E C -0.203 176.423 176.600 0.044 0.000 1.046 137 E CA -0.063 56.350 56.400 0.022 0.000 0.908 137 E CB 0.690 30.416 29.700 0.042 0.000 0.963 137 E HN 0.439 nan 8.360 nan 0.000 0.431 138 M N 2.571 122.225 119.600 0.091 0.000 2.238 138 M HA 0.026 4.505 4.480 -0.003 0.000 0.347 138 M C 0.146 176.587 176.300 0.235 0.000 1.173 138 M CA 0.554 55.953 55.300 0.165 0.000 1.147 138 M CB 0.762 33.497 32.600 0.224 0.000 1.547 138 M HN 0.469 nan 8.290 nan 0.000 0.455 139 Q N 2.053 121.934 119.800 0.135 0.000 2.243 139 Q HA 0.169 4.507 4.340 -0.003 0.000 0.252 139 Q C -0.711 175.211 176.000 -0.129 0.000 0.909 139 Q CA -0.305 55.519 55.803 0.034 0.000 0.922 139 Q CB 1.336 30.051 28.738 -0.037 0.000 1.215 139 Q HN 0.535 nan 8.270 nan 0.000 0.427 140 Q N 3.168 122.750 119.800 -0.364 0.000 2.304 140 Q HA 0.279 4.617 4.340 -0.003 0.000 0.260 140 Q C -1.129 174.574 176.000 -0.495 0.000 0.965 140 Q CA -0.168 55.092 55.803 -0.906 0.000 0.898 140 Q CB 0.622 28.822 28.738 -0.898 0.000 1.196 140 Q HN 0.595 nan 8.270 nan 0.000 0.402 141 L N 2.885 123.816 121.223 -0.488 0.000 2.387 141 L HA 0.438 4.776 4.340 -0.003 0.000 0.266 141 L C -0.167 176.510 176.870 -0.322 0.000 1.059 141 L CA -0.909 53.738 54.840 -0.321 0.000 0.801 141 L CB 1.102 43.004 42.059 -0.261 0.000 1.223 141 L HN 0.682 nan 8.230 nan 0.000 0.456 142 N N 0.650 119.189 118.700 -0.269 0.000 2.483 142 N HA 0.343 5.082 4.740 -0.003 0.000 0.267 142 N C -0.277 175.069 175.510 -0.273 0.000 0.998 142 N CA -0.336 52.566 53.050 -0.247 0.000 0.918 142 N CB 0.978 39.343 38.487 -0.203 0.000 1.215 142 N HN 0.560 nan 8.380 nan 0.000 0.500 143 L N 1.504 122.566 121.223 -0.269 0.000 2.640 143 L HA 0.291 4.629 4.340 -0.003 0.000 0.230 143 L C 0.137 176.861 176.870 -0.242 0.000 1.123 143 L CA -0.010 54.653 54.840 -0.295 0.000 0.900 143 L CB -0.067 41.805 42.059 -0.312 0.000 1.146 143 L HN 0.522 nan 8.230 nan 0.000 0.484 144 E N 0.596 120.681 120.200 -0.191 0.000 2.415 144 E HA 0.187 4.535 4.350 -0.003 0.000 0.260 144 E C 1.156 177.669 176.600 -0.145 0.000 1.016 144 E CA 0.711 57.028 56.400 -0.138 0.000 0.924 144 E CB 0.508 30.147 29.700 -0.102 0.000 0.961 144 E HN 0.326 nan 8.360 nan 0.000 0.459 145 G N 3.340 112.069 108.800 -0.119 0.000 2.320 145 G HA2 -0.263 3.696 3.960 -0.003 0.000 0.242 145 G HA3 -0.263 3.696 3.960 -0.003 0.000 0.242 145 G C 0.338 175.160 174.900 -0.130 0.000 1.033 145 G CA 0.120 45.158 45.100 -0.103 0.000 0.620 145 G HN 0.386 nan 8.290 nan 0.000 0.517 146 K N 0.672 120.944 120.400 -0.214 0.000 2.185 146 K HA 0.463 4.782 4.320 -0.003 0.000 0.240 146 K C 0.626 177.071 176.600 -0.258 0.000 0.983 146 K CA -0.271 55.849 56.287 -0.280 0.000 0.873 146 K CB 1.025 33.171 32.500 -0.589 0.000 1.118 146 K HN 0.353 nan 8.250 nan 0.000 0.441 147 N N 0.279 118.883 118.700 -0.161 0.000 2.251 147 N HA -0.005 4.733 4.740 -0.003 0.000 0.217 147 N C -0.480 174.942 175.510 -0.147 0.000 1.124 147 N CA -0.143 52.820 53.050 -0.145 0.000 0.843 147 N CB -0.202 38.270 38.487 -0.025 0.000 1.024 147 N HN 0.541 nan 8.380 nan 0.000 0.501 148 Y N -2.456 117.659 120.300 -0.309 0.000 2.638 148 Y HA 0.717 5.266 4.550 -0.003 0.000 0.335 148 Y C -1.511 174.145 175.900 -0.406 0.000 1.155 148 Y CA -1.629 56.169 58.100 -0.503 0.000 1.046 148 Y CB 0.874 38.756 38.460 -0.963 0.000 1.303 148 Y HN -0.023 nan 8.280 nan 0.000 0.460 149 C N 2.110 121.199 119.300 -0.350 0.000 2.985 149 C HA 0.784 5.242 4.460 -0.003 0.000 0.332 149 C C -0.547 174.365 174.990 -0.131 0.000 1.164 149 C CA 0.307 59.155 59.018 -0.283 0.000 1.347 149 C CB 1.191 28.755 27.740 -0.293 0.000 1.764 149 C HN 1.200 nan 8.230 nan 0.000 0.489 150 T N 1.976 116.492 114.554 -0.064 0.000 2.929 150 T HA 0.739 5.087 4.350 -0.003 0.000 0.284 150 T C -0.123 174.556 174.700 -0.034 0.000 1.014 150 T CA -0.298 61.798 62.100 -0.005 0.000 1.051 150 T CB 1.647 70.544 68.868 0.049 0.000 1.028 150 T HN 1.467 nan 8.240 nan 0.000 0.485 151 A N 2.034 124.856 122.820 0.002 0.000 2.444 151 A HA 0.471 4.789 4.320 -0.003 0.000 0.332 151 A C 0.830 178.371 177.584 -0.071 0.000 1.430 151 A CA -0.875 51.140 52.037 -0.037 0.000 0.975 151 A CB 0.064 19.073 19.000 0.013 0.000 1.147 151 A HN 0.921 nan 8.150 nan 0.000 0.524 152 K N 0.645 120.955 120.400 -0.150 0.000 2.379 152 K HA 0.024 4.342 4.320 -0.003 0.000 0.194 152 K C 0.870 177.145 176.600 -0.541 0.000 1.031 152 K CA 1.262 57.414 56.287 -0.225 0.000 1.037 152 K CB 0.428 32.819 32.500 -0.181 0.000 0.824 152 K HN 0.692 nan 8.250 nan 0.000 0.516 153 T N -1.608 112.614 114.554 -0.554 0.000 3.415 153 T HA 0.363 4.712 4.350 -0.003 0.000 0.282 153 T C -0.022 174.504 174.700 -0.290 0.000 1.007 153 T CA -0.600 60.953 62.100 -0.912 0.000 0.958 153 T CB -0.258 68.224 68.868 -0.644 0.000 1.171 153 T HN -0.126 nan 8.240 nan 0.000 0.500 154 L N 2.703 123.765 121.223 -0.269 0.000 2.395 154 L HA 0.667 5.005 4.340 -0.003 0.000 0.269 154 L C -0.180 176.343 176.870 -0.578 0.000 1.133 154 L CA -1.207 53.379 54.840 -0.423 0.000 0.812 154 L CB 0.644 42.353 42.059 -0.582 0.000 1.125 154 L HN 0.569 nan 8.230 nan 0.000 0.452 155 Y N 1.269 121.131 120.300 -0.730 0.000 2.689 155 Y HA 0.711 5.259 4.550 -0.003 0.000 0.333 155 Y C -1.408 174.324 175.900 -0.280 0.000 1.208 155 Y CA -1.356 56.447 58.100 -0.495 0.000 1.055 155 Y CB 1.478 39.872 38.460 -0.110 0.000 1.304 155 Y HN 0.386 nan 8.280 nan 0.000 0.455 156 I N 2.420 122.985 120.570 -0.007 0.000 2.478 156 I HA 0.499 4.667 4.170 -0.003 0.000 0.287 156 I C -0.725 175.376 176.117 -0.027 0.000 1.042 156 I CA -0.467 60.754 61.300 -0.133 0.000 1.067 156 I CB 1.654 39.580 38.000 -0.122 0.000 1.233 156 I HN 0.834 nan 8.210 nan 0.000 0.431 157 S N 4.386 120.041 115.700 -0.076 0.000 2.592 157 S HA 0.082 4.551 4.470 -0.003 0.000 0.271 157 S C 1.170 175.713 174.600 -0.096 0.000 1.326 157 S CA -0.084 58.107 58.200 -0.015 0.000 1.024 157 S CB 0.813 64.031 63.200 0.028 0.000 0.921 157 S HN 0.804 nan 8.310 nan 0.000 0.527 158 D N 2.539 122.849 120.400 -0.150 0.000 2.311 158 D HA -0.140 4.498 4.640 -0.003 0.000 0.212 158 D C 1.682 177.962 176.300 -0.032 0.000 0.972 158 D CA 1.340 55.256 54.000 -0.140 0.000 0.887 158 D CB -0.686 40.030 40.800 -0.140 0.000 0.915 158 D HN 0.497 nan 8.370 nan 0.000 0.497 159 S N -0.942 114.745 115.700 -0.021 0.000 2.515 159 S HA -0.118 4.350 4.470 -0.003 0.000 0.231 159 S C 0.642 175.224 174.600 -0.030 0.000 0.987 159 S CA -0.000 58.194 58.200 -0.010 0.000 0.936 159 S CB -0.207 62.992 63.200 -0.002 0.000 0.766 159 S HN 0.110 nan 8.310 nan 0.000 0.528 160 D N 1.430 121.795 120.400 -0.057 0.000 2.249 160 D HA 0.261 4.899 4.640 -0.003 0.000 0.246 160 D C 0.269 176.537 176.300 -0.052 0.000 1.114 160 D CA -0.274 53.682 54.000 -0.073 0.000 0.854 160 D CB 1.136 41.858 40.800 -0.130 0.000 1.132 160 D HN 0.032 nan 8.370 nan 0.000 0.461 161 K N 2.879 123.255 120.400 -0.039 0.000 2.387 161 K HA 0.138 4.456 4.320 -0.003 0.000 0.198 161 K C 0.541 177.123 176.600 -0.030 0.000 1.022 161 K CA -0.225 56.049 56.287 -0.022 0.000 1.128 161 K CB 0.548 33.041 32.500 -0.011 0.000 0.853 161 K HN 0.262 nan 8.250 nan 0.000 0.523 162 R N 0.977 121.448 120.500 -0.048 0.000 2.543 162 R HA 0.121 4.459 4.340 -0.003 0.000 0.277 162 R C 1.048 177.325 176.300 -0.040 0.000 1.074 162 R CA 0.137 56.190 56.100 -0.079 0.000 1.076 162 R CB 0.638 30.892 30.300 -0.077 0.000 0.993 162 R HN -0.044 nan 8.270 nan 0.000 0.459 163 K N 1.301 121.649 120.400 -0.086 0.000 2.314 163 K HA -0.001 4.317 4.320 -0.003 0.000 0.198 163 K C 0.333 177.007 176.600 0.125 0.000 1.045 163 K CA 0.741 57.048 56.287 0.033 0.000 0.988 163 K CB 0.168 32.716 32.500 0.081 0.000 0.783 163 K HN 0.637 nan 8.250 nan 0.000 0.484 164 H N -1.488 117.661 119.070 0.131 0.000 2.980 164 H HA 0.407 4.962 4.556 -0.002 0.000 0.367 164 H C -0.973 174.481 175.328 0.210 0.000 1.206 164 H CA -1.223 54.888 56.048 0.105 0.000 1.126 164 H CB 1.199 30.970 29.762 0.016 0.000 1.838 164 H HN -0.075 nan 8.280 nan 0.000 0.552 165 F N -0.267 119.751 119.950 0.113 0.000 2.711 165 F HA 0.710 5.236 4.527 -0.002 0.000 0.313 165 F C -1.688 174.145 175.800 0.056 0.000 1.141 165 F CA -1.349 56.687 58.000 0.060 0.000 0.941 165 F CB 1.901 40.909 39.000 0.014 0.000 1.349 165 F HN 0.432 nan 8.300 nan 0.000 0.464 166 M N 2.411 122.088 119.600 0.128 0.000 2.598 166 M HA 0.532 5.010 4.480 -0.003 0.000 0.317 166 M C -1.075 175.330 176.300 0.175 0.000 1.179 166 M CA -0.828 54.471 55.300 -0.002 0.000 0.936 166 M CB 2.405 35.027 32.600 0.036 0.000 1.713 166 M HN 0.544 nan 8.290 nan 0.000 0.460 167 L N 1.025 122.291 121.223 0.072 0.000 2.417 167 L HA 0.334 4.672 4.340 -0.003 0.000 0.268 167 L C -0.115 176.833 176.870 0.130 0.000 1.158 167 L CA -0.194 54.742 54.840 0.161 0.000 0.819 167 L CB 0.975 43.100 42.059 0.110 0.000 1.112 167 L HN 0.659 nan 8.230 nan 0.000 0.458 168 S N 1.712 117.496 115.700 0.140 0.000 2.478 168 S HA 0.515 4.983 4.470 -0.003 0.000 0.312 168 S C -0.430 174.256 174.600 0.144 0.000 1.094 168 S CA -0.576 57.697 58.200 0.121 0.000 1.081 168 S CB 1.841 65.095 63.200 0.091 0.000 1.007 168 S HN 0.264 nan 8.310 nan 0.000 0.475 169 V N 4.146 124.166 119.914 0.177 0.000 2.384 169 V HA 0.441 4.559 4.120 -0.003 0.000 0.287 169 V C 0.031 176.267 176.094 0.236 0.000 1.020 169 V CA -0.707 61.716 62.300 0.205 0.000 0.850 169 V CB 1.472 33.427 31.823 0.220 0.000 0.987 169 V HN 0.755 nan 8.190 nan 0.000 0.436 170 K N 6.052 126.586 120.400 0.223 0.000 2.235 170 K HA 0.732 5.051 4.320 -0.003 0.000 0.266 170 K C -0.952 175.793 176.600 0.241 0.000 0.980 170 K CA -0.519 55.904 56.287 0.226 0.000 0.849 170 K CB 1.129 33.760 32.500 0.219 0.000 1.098 170 K HN 0.650 nan 8.250 nan 0.000 0.445 171 M N 5.114 124.852 119.600 0.231 0.000 2.464 171 M HA 0.513 4.992 4.480 -0.003 0.000 0.308 171 M C -1.190 175.175 176.300 0.108 0.000 1.127 171 M CA -0.936 54.399 55.300 0.057 0.000 0.913 171 M CB 1.640 34.357 32.600 0.195 0.000 1.689 171 M HN 0.624 nan 8.290 nan 0.000 0.445 172 F N -0.923 119.025 119.950 -0.004 0.000 2.741 172 F HA 0.670 5.195 4.527 -0.003 0.000 0.313 172 F C -1.739 173.990 175.800 -0.119 0.000 1.153 172 F CA -1.441 56.520 58.000 -0.065 0.000 0.931 172 F CB 0.759 39.777 39.000 0.030 0.000 1.335 172 F HN 0.383 nan 8.300 nan 0.000 0.460 173 Y N 0.411 120.918 120.300 0.346 0.000 2.326 173 Y HA 0.490 5.038 4.550 -0.003 0.000 0.324 173 Y C 1.588 177.671 175.900 0.306 0.000 1.291 173 Y CA 0.069 58.312 58.100 0.237 0.000 1.348 173 Y CB 1.415 39.993 38.460 0.197 0.000 1.294 173 Y HN 0.902 nan 8.280 nan 0.000 0.525 174 G N 0.786 109.805 108.800 0.364 0.000 2.462 174 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.220 174 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.220 174 G C 1.121 176.169 174.900 0.248 0.000 1.121 174 G CA 1.063 46.333 45.100 0.284 0.000 0.758 174 G HN 0.741 nan 8.290 nan 0.000 0.559 175 N N -0.471 118.371 118.700 0.237 0.000 2.449 175 N HA 0.030 4.768 4.740 -0.003 0.000 0.191 175 N C 0.852 176.453 175.510 0.153 0.000 1.161 175 N CA 0.894 54.041 53.050 0.161 0.000 0.863 175 N CB 0.007 38.564 38.487 0.117 0.000 0.980 175 N HN 0.130 nan 8.380 nan 0.000 0.458 176 S N -1.529 114.300 115.700 0.216 0.000 2.857 176 S HA -0.165 4.303 4.470 -0.003 0.000 0.268 176 S C -0.725 173.964 174.600 0.148 0.000 1.297 176 S CA 0.784 59.053 58.200 0.115 0.000 1.280 176 S CB -1.689 61.494 63.200 -0.028 0.000 1.562 176 S HN 0.556 nan 8.310 nan 0.000 0.661 177 D N 2.708 123.258 120.400 0.250 0.000 2.450 177 D HA 0.291 4.929 4.640 -0.003 0.000 0.247 177 D C 0.063 176.559 176.300 0.328 0.000 1.162 177 D CA 0.309 54.469 54.000 0.268 0.000 0.879 177 D CB 0.377 41.370 40.800 0.323 0.000 1.163 177 D HN 0.221 nan 8.370 nan 0.000 0.472 178 D N 1.952 122.472 120.400 0.199 0.000 2.350 178 D HA 0.140 4.778 4.640 -0.003 0.000 0.249 178 D C 0.992 177.376 176.300 0.141 0.000 1.119 178 D CA -0.226 53.872 54.000 0.162 0.000 0.886 178 D CB 0.862 41.699 40.800 0.061 0.000 1.195 178 D HN 0.272 nan 8.370 nan 0.000 0.437 179 I N 1.591 122.217 120.570 0.095 0.000 2.681 179 I HA 0.314 4.482 4.170 -0.003 0.000 0.247 179 I C 1.468 177.548 176.117 -0.062 0.000 1.091 179 I CA 0.477 61.798 61.300 0.035 0.000 1.442 179 I CB -0.167 37.874 38.000 0.069 0.000 1.219 179 I HN 0.603 nan 8.210 nan 0.000 0.451 180 G N 0.122 108.892 108.800 -0.049 0.000 2.320 180 G HA2 0.128 4.086 3.960 -0.003 0.000 0.274 180 G HA3 0.128 4.086 3.960 -0.003 0.000 0.274 180 G C -1.639 173.075 174.900 -0.309 0.000 1.324 180 G CA -0.733 44.220 45.100 -0.245 0.000 0.957 180 G HN -0.121 nan 8.290 nan 0.000 0.481 181 V N 0.383 120.001 119.914 -0.494 0.000 2.555 181 V HA 0.782 4.900 4.120 -0.003 0.000 0.302 181 V C -0.914 174.800 176.094 -0.633 0.000 1.038 181 V CA -0.449 61.652 62.300 -0.332 0.000 0.887 181 V CB 1.282 32.998 31.823 -0.177 0.000 0.991 181 V HN 0.597 nan 8.190 nan 0.000 0.434 182 F N 4.323 124.191 119.950 -0.137 0.000 2.529 182 F HA 0.625 5.150 4.527 -0.003 0.000 0.320 182 F C -0.091 175.661 175.800 -0.080 0.000 1.118 182 F CA -0.592 57.234 58.000 -0.290 0.000 0.915 182 F CB 1.614 40.493 39.000 -0.203 0.000 1.161 182 F HN 0.161 nan 8.300 nan 0.000 0.445 183 L N 2.609 123.898 121.223 0.111 0.000 2.343 183 L HA 0.502 4.840 4.340 -0.003 0.000 0.275 183 L C 0.584 177.638 176.870 0.307 0.000 1.056 183 L CA -0.698 54.252 54.840 0.185 0.000 0.804 183 L CB 1.802 43.938 42.059 0.129 0.000 1.203 183 L HN 0.789 nan 8.230 nan 0.000 0.440 184 S N 2.180 117.971 115.700 0.152 0.000 2.633 184 S HA 0.305 4.773 4.470 -0.003 0.000 0.257 184 S C 0.138 174.784 174.600 0.077 0.000 1.265 184 S CA -0.728 57.504 58.200 0.054 0.000 0.980 184 S CB 0.784 63.738 63.200 -0.411 0.000 1.017 184 S HN 0.384 nan 8.310 nan 0.000 0.577 185 K N 0.323 120.822 120.400 0.165 0.000 2.118 185 K HA 0.239 4.558 4.320 -0.003 0.000 0.240 185 K C 0.442 177.051 176.600 0.014 0.000 1.035 185 K CA -0.468 55.907 56.287 0.147 0.000 0.899 185 K CB 0.220 32.858 32.500 0.230 0.000 1.085 185 K HN 0.678 nan 8.250 nan 0.000 0.498 186 R N 0.880 121.379 120.500 -0.003 0.000 2.623 186 R HA 0.129 4.467 4.340 -0.003 0.000 0.271 186 R C -0.330 175.888 176.300 -0.137 0.000 1.043 186 R CA 0.223 56.271 56.100 -0.087 0.000 1.083 186 R CB 0.169 30.419 30.300 -0.082 0.000 0.974 186 R HN 0.448 nan 8.270 nan 0.000 0.436 187 I N 4.052 124.404 120.570 -0.364 0.000 2.436 187 I HA 0.244 4.413 4.170 -0.003 0.000 0.289 187 I C -0.191 175.722 176.117 -0.340 0.000 1.010 187 I CA -0.757 60.259 61.300 -0.473 0.000 1.098 187 I CB 1.916 39.310 38.000 -1.010 0.000 1.266 187 I HN 0.519 nan 8.210 nan 0.000 0.434 188 K N 5.603 125.927 120.400 -0.126 0.000 2.205 188 K HA 0.493 4.811 4.320 -0.003 0.000 0.279 188 K C -0.987 175.650 176.600 0.061 0.000 1.027 188 K CA -0.446 55.846 56.287 0.009 0.000 0.932 188 K CB 1.407 33.919 32.500 0.019 0.000 1.032 188 K HN 0.377 nan 8.250 nan 0.000 0.466 189 V N 6.540 126.542 119.914 0.146 0.000 2.465 189 V HA 0.297 4.416 4.120 -0.003 0.000 0.279 189 V C 0.311 176.471 176.094 0.110 0.000 1.045 189 V CA -0.579 61.824 62.300 0.171 0.000 0.938 189 V CB 0.776 32.711 31.823 0.187 0.000 0.986 189 V HN 0.700 nan 8.190 nan 0.000 0.467 190 I N 1.935 122.566 120.570 0.100 0.000 2.740 190 I HA 0.589 4.757 4.170 -0.003 0.000 0.303 190 I C 1.027 177.207 176.117 0.105 0.000 1.044 190 I CA -0.424 60.932 61.300 0.093 0.000 1.064 190 I CB 2.459 40.508 38.000 0.083 0.000 1.249 190 I HN 0.577 nan 8.210 nan 0.000 0.433 191 S N 3.770 119.546 115.700 0.126 0.000 2.348 191 S HA 0.059 4.527 4.470 -0.003 0.000 0.219 191 S C 0.558 175.277 174.600 0.198 0.000 1.033 191 S CA 1.004 59.319 58.200 0.193 0.000 0.974 191 S CB -0.284 63.045 63.200 0.215 0.000 0.868 191 S HN 0.891 nan 8.310 nan 0.000 0.459 192 K N -0.170 120.317 120.400 0.144 0.000 2.625 192 K HA 0.592 4.910 4.320 -0.003 0.000 0.284 192 K C -3.614 173.047 176.600 0.103 0.000 0.984 192 K CA -1.833 54.530 56.287 0.126 0.000 0.865 192 K CB 0.111 32.685 32.500 0.123 0.000 1.468 192 K HN -0.120 nan 8.250 nan 0.000 0.407 193 P HA -0.007 nan 4.420 nan 0.000 0.266 193 P C -0.619 176.739 177.300 0.097 0.000 1.195 193 P CA -0.214 62.950 63.100 0.107 0.000 0.768 193 P CB 0.950 32.730 31.700 0.134 0.000 0.838 194 S N 1.599 117.358 115.700 0.099 0.000 2.592 194 S HA 0.119 4.587 4.470 -0.003 0.000 0.271 194 S C 1.005 175.661 174.600 0.094 0.000 1.326 194 S CA -0.338 57.912 58.200 0.084 0.000 1.024 194 S CB 0.322 63.566 63.200 0.073 0.000 0.921 194 S HN 0.433 nan 8.310 nan 0.000 0.527 195 K N 1.292 121.725 120.400 0.055 0.000 2.353 195 K HA 0.215 4.534 4.320 -0.003 0.000 0.195 195 K C 0.088 176.703 176.600 0.024 0.000 1.031 195 K CA -0.065 56.237 56.287 0.025 0.000 1.079 195 K CB 0.150 32.654 32.500 0.006 0.000 0.857 195 K HN 0.270 nan 8.250 nan 0.000 0.535 196 K N 1.738 122.165 120.400 0.045 0.000 2.098 196 K HA 0.172 4.490 4.320 -0.003 0.000 0.257 196 K C -0.641 176.002 176.600 0.070 0.000 0.999 196 K CA -0.179 56.133 56.287 0.042 0.000 0.924 196 K CB 1.087 33.607 32.500 0.034 0.000 1.028 196 K HN -0.058 nan 8.250 nan 0.000 0.466 197 K N 2.344 122.780 120.400 0.061 0.000 2.491 197 K HA -0.059 4.259 4.320 -0.003 0.000 0.279 197 K C 0.467 177.109 176.600 0.071 0.000 1.026 197 K CA 0.294 56.631 56.287 0.084 0.000 1.070 197 K CB 0.366 32.906 32.500 0.067 0.000 0.887 197 K HN 0.256 nan 8.250 nan 0.000 0.481 198 Q N 1.266 121.114 119.800 0.080 0.000 2.373 198 Q HA 0.057 4.395 4.340 -0.003 0.000 0.255 198 Q C -0.253 175.736 176.000 -0.019 0.000 0.980 198 Q CA 0.280 56.091 55.803 0.013 0.000 0.882 198 Q CB 1.763 30.477 28.738 -0.041 0.000 1.249 198 Q HN 0.519 nan 8.270 nan 0.000 0.438 199 S N 1.455 117.130 115.700 -0.043 0.000 2.509 199 S HA 0.335 4.804 4.470 -0.003 0.000 0.297 199 S C 1.183 175.716 174.600 -0.111 0.000 1.118 199 S CA -0.604 57.568 58.200 -0.048 0.000 1.074 199 S CB 0.596 63.780 63.200 -0.026 0.000 1.038 199 S HN 0.616 nan 8.310 nan 0.000 0.498 200 L N 3.564 124.720 121.223 -0.111 0.000 2.456 200 L HA -0.018 4.320 4.340 -0.003 0.000 0.224 200 L C 1.837 178.602 176.870 -0.175 0.000 1.148 200 L CA 0.598 55.315 54.840 -0.205 0.000 0.825 200 L CB -0.252 41.750 42.059 -0.095 0.000 0.937 200 L HN 0.535 nan 8.230 nan 0.000 0.450 201 K N -0.265 120.080 120.400 -0.092 0.000 2.365 201 K HA -0.003 4.316 4.320 -0.003 0.000 0.199 201 K C 0.655 177.210 176.600 -0.075 0.000 1.045 201 K CA 0.562 56.812 56.287 -0.061 0.000 0.962 201 K CB -0.371 32.113 32.500 -0.027 0.000 0.759 201 K HN 0.315 nan 8.250 nan 0.000 0.469 202 N N 1.359 119.996 118.700 -0.105 0.000 2.597 202 N HA 0.114 4.853 4.740 -0.003 0.000 0.269 202 N C 0.950 176.361 175.510 -0.164 0.000 1.204 202 N CA 0.195 53.184 53.050 -0.101 0.000 0.947 202 N CB 0.517 38.955 38.487 -0.081 0.000 1.258 202 N HN 0.057 nan 8.380 nan 0.000 0.508 203 A N 0.716 123.419 122.820 -0.196 0.000 1.985 203 A HA -0.296 4.022 4.320 -0.003 0.000 0.223 203 A C 2.020 179.515 177.584 -0.149 0.000 1.189 203 A CA 1.913 53.785 52.037 -0.274 0.000 0.658 203 A CB -0.407 18.535 19.000 -0.096 0.000 0.820 203 A HN 0.286 nan 8.150 nan 0.000 0.464 204 D N -0.286 120.067 120.400 -0.078 0.000 2.133 204 D HA -0.161 4.477 4.640 -0.003 0.000 0.192 204 D C 1.549 177.820 176.300 -0.049 0.000 1.001 204 D CA 1.641 55.617 54.000 -0.039 0.000 0.844 204 D CB -0.194 40.590 40.800 -0.026 0.000 0.944 204 D HN 0.497 nan 8.370 nan 0.000 0.447 205 L N -0.389 120.784 121.223 -0.083 0.000 2.607 205 L HA 0.167 4.505 4.340 -0.003 0.000 0.228 205 L C 0.909 177.700 176.870 -0.131 0.000 1.123 205 L CA -0.408 54.380 54.840 -0.086 0.000 0.890 205 L CB 0.572 42.585 42.059 -0.077 0.000 1.103 205 L HN 0.022 nan 8.230 nan 0.000 0.468 206 C N 0.258 119.452 119.300 -0.176 0.000 2.470 206 C HA 0.374 4.832 4.460 -0.003 0.000 0.350 206 C C 0.579 175.562 174.990 -0.011 0.000 1.341 206 C CA -0.494 58.403 59.018 -0.201 0.000 2.440 206 C CB 0.738 28.191 27.740 -0.479 0.000 2.295 206 C HN 0.119 nan 8.230 nan 0.000 0.645 207 I N 1.649 122.263 120.570 0.074 0.000 2.439 207 I HA 0.409 4.577 4.170 -0.003 0.000 0.283 207 I C 0.258 176.491 176.117 0.193 0.000 1.023 207 I CA 0.026 61.386 61.300 0.101 0.000 1.100 207 I CB 0.905 38.909 38.000 0.007 0.000 1.238 207 I HN 0.730 nan 8.210 nan 0.000 0.445 208 A N 4.476 127.379 122.820 0.138 0.000 2.327 208 A HA 0.442 4.760 4.320 -0.003 0.000 0.283 208 A C 0.382 177.936 177.584 -0.050 0.000 1.127 208 A CA -0.212 51.776 52.037 -0.081 0.000 0.810 208 A CB 0.892 19.773 19.000 -0.198 0.000 1.066 208 A HN 0.662 nan 8.150 nan 0.000 0.492 209 S N 0.857 116.514 115.700 -0.072 0.000 2.593 209 S HA 0.367 4.835 4.470 -0.003 0.000 0.300 209 S C 1.493 176.095 174.600 0.002 0.000 1.267 209 S CA 1.451 59.640 58.200 -0.018 0.000 1.065 209 S CB -0.201 62.994 63.200 -0.009 0.000 0.807 209 S HN 2.425 nan 8.310 nan 0.000 0.499 210 G N 2.906 111.717 108.800 0.018 0.000 2.195 210 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.246 210 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.246 210 G C 0.264 175.235 174.900 0.118 0.000 0.984 210 G CA 0.528 45.670 45.100 0.070 0.000 0.633 210 G HN 1.320 nan 8.290 nan 0.000 0.525 211 T N -1.727 112.865 114.554 0.063 0.000 2.884 211 T HA 0.740 5.088 4.350 -0.003 0.000 0.277 211 T C 0.001 174.720 174.700 0.032 0.000 0.976 211 T CA -0.385 61.757 62.100 0.069 0.000 0.956 211 T CB 2.118 71.006 68.868 0.033 0.000 1.113 211 T HN 0.337 nan 8.240 nan 0.000 0.554 212 K N 0.192 120.574 120.400 -0.029 0.000 2.203 212 K HA 0.708 5.026 4.320 -0.003 0.000 0.251 212 K C -0.838 175.760 176.600 -0.004 0.000 0.944 212 K CA -1.002 55.229 56.287 -0.093 0.000 0.829 212 K CB 2.106 34.464 32.500 -0.236 0.000 1.125 212 K HN 0.656 nan 8.250 nan 0.000 0.430 213 V N -1.822 118.127 119.914 0.058 0.000 3.007 213 V HA 0.889 5.007 4.120 -0.003 0.000 0.311 213 V C -0.937 175.305 176.094 0.248 0.000 1.120 213 V CA -1.064 61.313 62.300 0.128 0.000 0.980 213 V CB 1.650 33.546 31.823 0.121 0.000 1.033 213 V HN 0.863 nan 8.190 nan 0.000 0.429 214 A N 3.371 126.347 122.820 0.260 0.000 2.311 214 A HA 0.987 5.305 4.320 -0.003 0.000 0.334 214 A C -0.851 176.955 177.584 0.370 0.000 1.139 214 A CA -0.857 51.419 52.037 0.397 0.000 0.830 214 A CB 1.367 20.524 19.000 0.261 0.000 1.234 214 A HN 1.063 nan 8.150 nan 0.000 0.483 215 L N 1.362 122.856 121.223 0.451 0.000 2.410 215 L HA 0.706 5.044 4.340 -0.003 0.000 0.270 215 L C -1.091 176.156 176.870 0.629 0.000 0.983 215 L CA -0.379 54.676 54.840 0.359 0.000 0.822 215 L CB 1.821 43.894 42.059 0.023 0.000 1.285 215 L HN 0.827 nan 8.230 nan 0.000 0.409 216 F N 0.561 120.819 119.950 0.513 0.000 2.626 216 F HA 0.632 5.157 4.527 -0.003 0.000 0.311 216 F C -1.134 174.742 175.800 0.127 0.000 1.088 216 F CA -0.854 57.316 58.000 0.282 0.000 0.949 216 F CB 1.705 40.605 39.000 -0.168 0.000 1.322 216 F HN 0.350 nan 8.300 nan 0.000 0.461 217 N N 2.007 120.742 118.700 0.058 0.000 2.258 217 N HA 0.522 5.260 4.740 -0.003 0.000 0.299 217 N C -1.930 173.528 175.510 -0.088 0.000 1.047 217 N CA -0.510 52.371 53.050 -0.281 0.000 0.814 217 N CB 2.627 40.648 38.487 -0.777 0.000 1.413 217 N HN 0.973 nan 8.380 nan 0.000 0.478 218 R N 2.990 123.452 120.500 -0.063 0.000 2.621 218 R HA 0.283 4.621 4.340 -0.003 0.000 0.284 218 R C 0.163 176.425 176.300 -0.064 0.000 0.998 218 R CA -0.599 55.489 56.100 -0.021 0.000 0.895 218 R CB 1.241 31.584 30.300 0.072 0.000 1.195 218 R HN 0.476 nan 8.270 nan 0.000 0.450 219 L N 2.612 123.799 121.223 -0.061 0.000 2.121 219 L HA 0.360 4.698 4.340 -0.003 0.000 0.200 219 L C 0.233 177.069 176.870 -0.056 0.000 1.077 219 L CA 1.686 56.481 54.840 -0.075 0.000 0.766 219 L CB -0.039 41.979 42.059 -0.068 0.000 0.931 219 L HN 0.638 nan 8.230 nan 0.000 0.452 220 R N -0.674 119.805 120.500 -0.036 0.000 2.674 220 R HA 0.265 4.603 4.340 -0.003 0.000 0.270 220 R C -0.010 176.278 176.300 -0.020 0.000 1.492 220 R CA 0.490 56.571 56.100 -0.032 0.000 1.624 220 R CB 0.353 30.634 30.300 -0.033 0.000 1.307 220 R HN 0.310 nan 8.270 nan 0.000 0.683 221 S N 0.508 116.201 115.700 -0.012 0.000 3.521 221 S HA -0.181 4.287 4.470 -0.003 0.000 0.362 221 S C 0.022 174.623 174.600 0.001 0.000 1.044 221 S CA 0.978 59.178 58.200 0.001 0.000 1.091 221 S CB -0.829 62.369 63.200 -0.004 0.000 0.908 221 S HN 0.490 nan 8.310 nan 0.000 0.473 222 Q N 0.215 120.016 119.800 0.001 0.000 2.325 222 Q HA 0.384 4.722 4.340 -0.003 0.000 0.262 222 Q C 1.196 177.206 176.000 0.017 0.000 0.968 222 Q CA -0.179 55.627 55.803 0.005 0.000 0.877 222 Q CB 1.518 30.255 28.738 -0.002 0.000 1.253 222 Q HN 0.340 nan 8.270 nan 0.000 0.448 223 T N 1.362 115.935 114.554 0.031 0.000 2.833 223 T HA -0.085 4.264 4.350 -0.003 0.000 0.269 223 T C 1.477 176.209 174.700 0.054 0.000 1.054 223 T CA 1.539 63.674 62.100 0.059 0.000 1.135 223 T CB 0.279 69.211 68.868 0.108 0.000 0.869 223 T HN 0.405 nan 8.240 nan 0.000 0.466 224 V N 1.840 121.779 119.914 0.041 0.000 2.759 224 V HA -0.042 4.076 4.120 -0.003 0.000 0.256 224 V C 2.557 178.667 176.094 0.026 0.000 1.080 224 V CA 1.626 63.948 62.300 0.037 0.000 1.101 224 V CB -0.788 31.052 31.823 0.029 0.000 0.698 224 V HN 0.652 nan 8.190 nan 0.000 0.477 225 S N -0.890 114.817 115.700 0.012 0.000 2.593 225 S HA 0.020 4.489 4.470 -0.003 0.000 0.217 225 S C 0.858 175.447 174.600 -0.018 0.000 0.966 225 S CA -0.013 58.186 58.200 -0.003 0.000 0.914 225 S CB -0.705 62.484 63.200 -0.017 0.000 0.776 225 S HN 0.521 nan 8.310 nan 0.000 0.523 226 T N 3.375 117.914 114.554 -0.025 0.000 2.870 226 T HA 0.361 4.709 4.350 -0.003 0.000 0.300 226 T C -0.085 174.531 174.700 -0.141 0.000 0.989 226 T CA -0.080 61.953 62.100 -0.112 0.000 1.139 226 T CB 0.481 69.243 68.868 -0.177 0.000 0.920 226 T HN 0.357 nan 8.240 nan 0.000 0.537 227 R N 1.711 122.100 120.500 -0.185 0.000 2.628 227 R HA 0.460 4.798 4.340 -0.003 0.000 0.288 227 R C -1.402 174.871 176.300 -0.046 0.000 0.980 227 R CA -0.767 55.313 56.100 -0.034 0.000 0.891 227 R CB 1.789 32.141 30.300 0.087 0.000 1.188 227 R HN 0.578 nan 8.270 nan 0.000 0.450 228 Y N 1.430 121.975 120.300 0.408 0.000 2.409 228 Y HA 0.317 4.865 4.550 -0.003 0.000 0.339 228 Y C 0.095 176.319 175.900 0.541 0.000 1.033 228 Y CA -1.052 57.362 58.100 0.523 0.000 1.094 228 Y CB 1.241 39.988 38.460 0.479 0.000 1.210 228 Y HN 0.354 nan 8.280 nan 0.000 0.456 229 L N 3.885 125.498 121.223 0.651 0.000 2.499 229 L HA 0.189 4.527 4.340 -0.003 0.000 0.273 229 L C -0.813 176.486 176.870 0.714 0.000 1.195 229 L CA 0.711 55.817 54.840 0.442 0.000 0.882 229 L CB -0.371 41.638 42.059 -0.084 0.000 1.133 229 L HN 0.748 nan 8.230 nan 0.000 0.483 230 H N 2.646 122.011 119.070 0.491 0.000 3.087 230 H HA 0.445 4.999 4.556 -0.003 0.000 0.348 230 H C -1.543 173.915 175.328 0.216 0.000 1.092 230 H CA -0.707 55.560 56.048 0.365 0.000 1.285 230 H CB 1.314 31.241 29.762 0.275 0.000 1.875 230 H HN 0.351 nan 8.280 nan 0.000 0.512 231 V N 6.097 125.736 119.914 -0.460 0.000 2.432 231 V HA 0.332 4.451 4.120 -0.003 0.000 0.271 231 V C -0.121 175.629 176.094 -0.574 0.000 1.046 231 V CA 0.105 62.080 62.300 -0.541 0.000 0.945 231 V CB 0.661 32.122 31.823 -0.603 0.000 0.992 231 V HN 0.842 nan 8.190 nan 0.000 0.471 232 E N 3.199 123.280 120.200 -0.198 0.000 2.390 232 E HA 0.570 4.918 4.350 -0.003 0.000 0.280 232 E C 0.331 176.971 176.600 0.065 0.000 0.992 232 E CA -0.590 55.771 56.400 -0.066 0.000 0.790 232 E CB 1.713 31.448 29.700 0.060 0.000 1.248 232 E HN 0.851 nan 8.360 nan 0.000 0.447 233 G N 0.790 109.604 108.800 0.023 0.000 2.258 233 G HA2 -0.126 3.832 3.960 -0.003 0.000 0.274 233 G HA3 -0.126 3.832 3.960 -0.003 0.000 0.274 233 G C 1.029 175.962 174.900 0.056 0.000 1.021 233 G CA 0.895 46.025 45.100 0.050 0.000 0.798 233 G HN 1.851 nan 8.290 nan 0.000 0.507 234 G N -1.925 106.872 108.800 -0.005 0.000 2.159 234 G HA2 -0.278 3.681 3.960 -0.003 0.000 0.256 234 G HA3 -0.278 3.681 3.960 -0.003 0.000 0.256 234 G C 0.062 174.937 174.900 -0.042 0.000 0.977 234 G CA 0.733 45.817 45.100 -0.026 0.000 0.652 234 G HN 1.181 nan 8.290 nan 0.000 0.531 235 N N -1.167 117.499 118.700 -0.058 0.000 2.525 235 N HA 0.595 5.333 4.740 -0.003 0.000 0.270 235 N C -1.050 174.286 175.510 -0.291 0.000 1.321 235 N CA -0.634 52.336 53.050 -0.133 0.000 0.797 235 N CB 0.985 39.373 38.487 -0.164 0.000 1.529 235 N HN -0.040 nan 8.380 nan 0.000 0.491 236 F N 1.409 121.220 119.950 -0.231 0.000 2.438 236 F HA 0.265 4.790 4.527 -0.003 0.000 0.356 236 F C 1.150 176.739 175.800 -0.352 0.000 1.099 236 F CA 0.270 58.161 58.000 -0.181 0.000 1.185 236 F CB 0.486 39.394 39.000 -0.155 0.000 1.115 236 F HN 0.162 nan 8.300 nan 0.000 0.526 237 H N 1.131 120.337 119.070 0.227 0.000 2.864 237 H HA 0.744 5.298 4.556 -0.003 0.000 0.354 237 H C -0.988 174.524 175.328 0.308 0.000 1.208 237 H CA -1.210 54.978 56.048 0.234 0.000 1.191 237 H CB 1.995 31.872 29.762 0.191 0.000 1.889 237 H HN 0.514 nan 8.280 nan 0.000 0.574 238 A N 1.355 124.446 122.820 0.452 0.000 2.293 238 A HA 0.398 4.716 4.320 -0.003 0.000 0.312 238 A C -0.188 177.617 177.584 0.368 0.000 1.309 238 A CA -0.449 51.850 52.037 0.436 0.000 0.839 238 A CB 0.759 20.003 19.000 0.406 0.000 1.155 238 A HN 0.428 nan 8.150 nan 0.000 0.501 239 S N 1.392 117.335 115.700 0.404 0.000 2.525 239 S HA 0.444 4.912 4.470 -0.003 0.000 0.290 239 S C 1.290 176.088 174.600 0.329 0.000 1.152 239 S CA 0.119 58.510 58.200 0.319 0.000 1.072 239 S CB 1.067 64.439 63.200 0.286 0.000 1.027 239 S HN 1.304 nan 8.310 nan 0.000 0.500 240 S N 3.471 119.310 115.700 0.233 0.000 2.528 240 S HA 0.088 4.556 4.470 -0.003 0.000 0.219 240 S C 1.032 175.778 174.600 0.244 0.000 0.985 240 S CA 0.081 58.421 58.200 0.233 0.000 0.914 240 S CB -0.195 63.088 63.200 0.139 0.000 0.776 240 S HN 0.804 nan 8.310 nan 0.000 0.526 241 Q N -0.127 119.780 119.800 0.177 0.000 2.391 241 Q HA 0.354 4.692 4.340 -0.003 0.000 0.243 241 Q C 0.270 176.287 176.000 0.029 0.000 0.874 241 Q CA 0.198 56.064 55.803 0.105 0.000 0.950 241 Q CB 0.574 29.357 28.738 0.076 0.000 1.103 241 Q HN 0.522 nan 8.270 nan 0.000 0.544 242 Q N 0.063 119.819 119.800 -0.074 0.000 2.451 242 Q HA 0.422 4.760 4.340 -0.003 0.000 0.281 242 Q C -1.655 174.192 176.000 -0.255 0.000 1.099 242 Q CA -0.846 54.733 55.803 -0.374 0.000 0.806 242 Q CB 2.448 30.675 28.738 -0.850 0.000 1.419 242 Q HN 0.160 nan 8.270 nan 0.000 0.427 243 W N -0.031 121.046 121.300 -0.372 0.000 3.032 243 W HA 0.761 5.419 4.660 -0.003 0.000 0.335 243 W C -0.967 175.610 176.519 0.095 0.000 1.154 243 W CA -1.201 56.105 57.345 -0.065 0.000 1.204 243 W CB 0.815 30.106 29.460 -0.281 0.000 1.416 243 W HN 0.726 nan 8.180 nan 0.000 0.521 244 G N 0.650 109.734 108.800 0.475 0.000 2.437 244 G HA2 0.630 4.588 3.960 -0.003 0.000 0.319 244 G HA3 0.630 4.588 3.960 -0.003 0.000 0.319 244 G C -1.351 173.507 174.900 -0.069 0.000 1.158 244 G CA -0.800 44.271 45.100 -0.049 0.000 0.899 244 G HN 0.784 nan 8.290 nan 0.000 0.502 245 A N 0.545 123.089 122.820 -0.461 0.000 2.287 245 A HA 0.765 5.083 4.320 -0.003 0.000 0.317 245 A C -1.268 175.915 177.584 -0.668 0.000 1.220 245 A CA -0.571 51.306 52.037 -0.266 0.000 0.835 245 A CB 0.544 19.428 19.000 -0.194 0.000 1.180 245 A HN 0.497 nan 8.150 nan 0.000 0.500 246 F N 1.490 121.383 119.950 -0.096 0.000 2.467 246 F HA 0.408 4.933 4.527 -0.003 0.000 0.336 246 F C -0.216 175.464 175.800 -0.200 0.000 1.123 246 F CA -0.410 57.515 58.000 -0.125 0.000 0.964 246 F CB 1.231 40.199 39.000 -0.054 0.000 1.136 246 F HN 0.554 nan 8.300 nan 0.000 0.447 247 Y N 3.800 124.088 120.300 -0.021 0.000 2.712 247 Y HA 0.112 4.661 4.550 -0.001 0.000 0.333 247 Y C 0.465 176.180 175.900 -0.309 0.000 1.225 247 Y CA 0.135 58.097 58.100 -0.230 0.000 1.499 247 Y CB 0.420 38.652 38.460 -0.381 0.000 1.288 247 Y HN 0.470 nan 8.280 nan 0.000 0.575 248 I N 5.089 125.559 120.570 -0.168 0.000 2.354 248 I HA 0.247 4.415 4.170 -0.003 0.000 0.286 248 I C -0.980 175.008 176.117 -0.216 0.000 1.007 248 I CA -0.555 60.660 61.300 -0.143 0.000 1.167 248 I CB 0.007 38.000 38.000 -0.012 0.000 1.320 248 I HN 0.599 nan 8.210 nan 0.000 0.458 249 H N 7.183 126.259 119.070 0.009 0.000 2.476 249 H HA 0.280 4.834 4.556 -0.003 0.000 0.328 249 H C -0.639 174.664 175.328 -0.042 0.000 1.073 249 H CA -0.771 55.247 56.048 -0.050 0.000 1.229 249 H CB 2.210 31.885 29.762 -0.146 0.000 1.432 249 H HN 0.468 nan 8.280 nan 0.000 0.477 250 L N 4.513 125.787 121.223 0.085 0.000 2.410 250 L HA 0.181 4.519 4.340 -0.003 0.000 0.273 250 L C -0.755 176.130 176.870 0.026 0.000 1.152 250 L CA 0.127 54.997 54.840 0.050 0.000 0.855 250 L CB -0.013 42.070 42.059 0.041 0.000 1.129 250 L HN 0.430 nan 8.230 nan 0.000 0.463 251 L N 3.371 124.604 121.223 0.016 0.000 2.330 251 L HA 0.471 4.809 4.340 -0.003 0.000 0.271 251 L C -0.411 176.460 176.870 0.003 0.000 1.013 251 L CA -1.285 53.552 54.840 -0.005 0.000 0.816 251 L CB 1.683 43.733 42.059 -0.014 0.000 1.287 251 L HN 0.639 nan 8.230 nan 0.000 0.435 252 D N -0.954 119.444 120.400 -0.003 0.000 2.357 252 D HA 0.013 4.651 4.640 -0.003 0.000 0.242 252 D C 0.249 176.552 176.300 0.004 0.000 1.153 252 D CA -0.447 53.553 54.000 0.001 0.000 0.918 252 D CB 0.714 41.513 40.800 -0.001 0.000 1.181 252 D HN 0.362 nan 8.370 nan 0.000 0.435 253 D N -0.374 120.031 120.400 0.008 0.000 2.265 253 D HA -0.138 4.500 4.640 -0.003 0.000 0.208 253 D C 1.101 177.406 176.300 0.009 0.000 0.977 253 D CA 1.257 55.265 54.000 0.013 0.000 0.871 253 D CB -0.241 40.568 40.800 0.016 0.000 0.925 253 D HN 0.696 nan 8.370 nan 0.000 0.485 254 D N -0.506 119.897 120.400 0.004 0.000 2.333 254 D HA -0.069 4.570 4.640 -0.003 0.000 0.208 254 D C 0.454 176.754 176.300 -0.001 0.000 0.984 254 D CA 0.023 54.024 54.000 0.002 0.000 0.873 254 D CB -0.258 40.543 40.800 0.002 0.000 0.935 254 D HN -0.140 nan 8.370 nan 0.000 0.521 255 E N 1.060 121.257 120.200 -0.004 0.000 2.558 255 E HA 0.056 4.404 4.350 -0.003 0.000 0.255 255 E C 0.412 177.006 176.600 -0.011 0.000 0.968 255 E CA 0.112 56.508 56.400 -0.008 0.000 0.939 255 E CB 0.765 30.456 29.700 -0.015 0.000 0.921 255 E HN 0.437 nan 8.360 nan 0.000 0.477 256 S N 3.010 118.705 115.700 -0.009 0.000 2.690 256 S HA 0.396 4.865 4.470 -0.003 0.000 0.285 256 S C 0.372 174.963 174.600 -0.016 0.000 1.135 256 S CA -0.952 57.240 58.200 -0.013 0.000 1.020 256 S CB 1.302 64.496 63.200 -0.009 0.000 1.159 256 S HN 0.317 nan 8.310 nan 0.000 0.534 257 E N 0.199 120.388 120.200 -0.019 0.000 2.345 257 E HA 0.535 4.883 4.350 -0.003 0.000 0.259 257 E C 0.816 177.412 176.600 -0.007 0.000 1.117 257 E CA 0.793 57.181 56.400 -0.020 0.000 0.913 257 E CB 0.672 30.356 29.700 -0.027 0.000 1.057 257 E HN 1.071 nan 8.360 nan 0.000 0.432 258 G N 1.494 110.292 108.800 -0.003 0.000 2.725 258 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.220 258 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.220 258 G C 0.360 175.278 174.900 0.031 0.000 1.357 258 G CA 0.412 45.520 45.100 0.014 0.000 0.866 258 G HN 0.556 nan 8.290 nan 0.000 0.548 259 E N -0.891 119.346 120.200 0.062 0.000 2.399 259 E HA 0.349 4.698 4.350 -0.003 0.000 0.205 259 E C 1.236 177.960 176.600 0.207 0.000 0.906 259 E CA 1.568 58.022 56.400 0.089 0.000 0.998 259 E CB 0.281 30.019 29.700 0.063 0.000 1.002 259 E HN 1.046 nan 8.360 nan 0.000 0.501 260 E N -3.021 117.365 120.200 0.310 0.000 1.547 260 E HA -0.028 4.320 4.350 -0.003 0.000 0.237 260 E C -0.286 176.483 176.600 0.282 0.000 1.060 260 E CA 0.500 57.005 56.400 0.174 0.000 1.460 260 E CB -0.303 29.447 29.700 0.083 0.000 4.261 260 E HN 0.017 nan 8.360 nan 0.000 0.827 261 F N -0.079 119.824 119.950 -0.078 0.000 2.183 261 F HA -0.066 4.459 4.527 -0.003 0.000 0.318 261 F C -0.660 175.088 175.800 -0.086 0.000 0.612 261 F CA 1.677 59.612 58.000 -0.108 0.000 0.912 261 F CB -1.392 37.536 39.000 -0.120 0.000 4.135 261 F HN 0.394 nan 8.300 nan 0.000 0.137 262 T N -0.445 114.191 114.554 0.137 0.000 3.352 262 T HA 0.056 4.404 4.350 -0.003 0.000 0.422 262 T C -0.865 173.811 174.700 -0.040 0.000 0.769 262 T CA 0.020 62.141 62.100 0.035 0.000 2.235 262 T CB -1.737 67.141 68.868 0.016 0.000 1.726 262 T HN 0.976 nan 8.240 nan 0.000 0.747 263 V N 3.178 123.081 119.914 -0.018 0.000 2.475 263 V HA 0.104 4.222 4.120 -0.003 0.000 0.292 263 V C 1.088 177.171 176.094 -0.019 0.000 1.003 263 V CA 0.595 62.870 62.300 -0.041 0.000 1.120 263 V CB 0.333 32.159 31.823 0.005 0.000 0.937 263 V HN 0.620 nan 8.190 nan 0.000 0.476 264 R N 4.029 124.517 120.500 -0.020 0.000 2.393 264 R HA 0.374 4.712 4.340 -0.003 0.000 0.315 264 R C -0.882 175.412 176.300 -0.011 0.000 0.952 264 R CA -0.721 55.373 56.100 -0.010 0.000 0.842 264 R CB 1.053 31.350 30.300 -0.005 0.000 1.163 264 R HN 0.692 nan 8.270 nan 0.000 0.450 265 D N 1.931 122.318 120.400 -0.022 0.000 2.340 265 D HA 0.593 5.231 4.640 -0.003 0.000 0.251 265 D C 0.359 176.621 176.300 -0.064 0.000 1.080 265 D CA 0.402 54.373 54.000 -0.049 0.000 0.971 265 D CB 1.794 42.562 40.800 -0.053 0.000 1.137 265 D HN 0.814 nan 8.370 nan 0.000 0.475 266 G N -0.539 108.176 108.800 -0.142 0.000 2.355 266 G HA2 0.002 3.960 3.960 -0.003 0.000 0.619 266 G HA3 0.002 3.960 3.960 -0.003 0.000 0.619 266 G C -1.675 173.099 174.900 -0.209 0.000 1.337 266 G CA -1.050 43.962 45.100 -0.147 0.000 0.993 266 G HN 0.252 nan 8.290 nan 0.000 0.599 267 Y N -0.181 120.175 120.300 0.093 0.000 2.307 267 Y HA 0.571 5.120 4.550 -0.001 0.000 0.324 267 Y C 1.306 177.253 175.900 0.079 0.000 1.238 267 Y CA -0.784 57.337 58.100 0.036 0.000 1.280 267 Y CB 0.909 39.347 38.460 -0.036 0.000 1.248 267 Y HN 0.372 nan 8.280 nan 0.000 0.508 268 I N 3.417 124.065 120.570 0.130 0.000 2.416 268 I HA 0.100 4.268 4.170 -0.003 0.000 0.288 268 I C -0.233 175.838 176.117 -0.077 0.000 1.051 268 I CA -0.382 60.959 61.300 0.068 0.000 1.375 268 I CB -0.227 37.772 38.000 -0.001 0.000 1.407 268 I HN 0.598 nan 8.210 nan 0.000 0.516 269 H N 4.967 124.003 119.070 -0.057 0.000 2.621 269 H HA 0.424 4.978 4.556 -0.003 0.000 0.360 269 H C -0.688 174.577 175.328 -0.105 0.000 1.163 269 H CA -0.585 55.409 56.048 -0.089 0.000 1.194 269 H CB 0.914 30.684 29.762 0.014 0.000 1.649 269 H HN 0.319 nan 8.280 nan 0.000 0.532 270 Y N 0.473 120.861 120.300 0.147 0.000 2.805 270 Y HA 0.154 4.702 4.550 -0.002 0.000 0.337 270 Y C 1.805 177.759 175.900 0.091 0.000 1.252 270 Y CA 1.546 59.698 58.100 0.087 0.000 1.515 270 Y CB 0.328 38.824 38.460 0.060 0.000 1.305 270 Y HN 1.011 nan 8.280 nan 0.000 0.600 271 G N 1.205 110.146 108.800 0.236 0.000 2.199 271 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.254 271 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.254 271 G C 0.040 175.010 174.900 0.116 0.000 0.982 271 G CA -0.117 45.072 45.100 0.147 0.000 0.632 271 G HN 0.582 nan 8.290 nan 0.000 0.529 272 Q N 0.883 120.754 119.800 0.117 0.000 2.299 272 Q HA 0.492 4.830 4.340 -0.003 0.000 0.246 272 Q C -0.019 176.035 176.000 0.089 0.000 0.935 272 Q CA 0.227 56.084 55.803 0.090 0.000 0.887 272 Q CB 0.763 29.556 28.738 0.092 0.000 1.223 272 Q HN 0.238 nan 8.270 nan 0.000 0.439 273 T N 1.944 116.539 114.554 0.069 0.000 2.794 273 T HA 0.369 4.717 4.350 -0.003 0.000 0.296 273 T C -0.171 174.561 174.700 0.053 0.000 0.949 273 T CA -0.574 61.561 62.100 0.058 0.000 1.101 273 T CB 0.420 69.308 68.868 0.033 0.000 0.905 273 T HN 0.440 nan 8.240 nan 0.000 0.516 274 V N 0.742 120.692 119.914 0.061 0.000 3.001 274 V HA 0.877 4.996 4.120 -0.003 0.000 0.314 274 V C -0.895 175.210 176.094 0.018 0.000 1.099 274 V CA -1.329 61.004 62.300 0.055 0.000 0.989 274 V CB 2.258 34.134 31.823 0.088 0.000 1.040 274 V HN 0.538 nan 8.190 nan 0.000 0.434 275 K N 2.227 122.642 120.400 0.025 0.000 2.323 275 K HA 0.714 5.032 4.320 -0.003 0.000 0.259 275 K C -1.142 175.467 176.600 0.015 0.000 0.947 275 K CA -0.485 55.805 56.287 0.006 0.000 0.819 275 K CB 1.434 33.946 32.500 0.020 0.000 1.109 275 K HN 0.844 nan 8.250 nan 0.000 0.429 276 L N 4.147 125.330 121.223 -0.066 0.000 2.275 276 L HA 0.565 4.903 4.340 -0.003 0.000 0.288 276 L C -0.746 176.202 176.870 0.129 0.000 1.046 276 L CA -1.155 53.659 54.840 -0.044 0.000 0.805 276 L CB 1.477 43.352 42.059 -0.307 0.000 1.193 276 L HN 0.256 nan 8.230 nan 0.000 0.426 277 V N 2.283 122.375 119.914 0.296 0.000 2.577 277 V HA 0.145 4.264 4.120 -0.003 0.000 0.303 277 V C -0.139 176.199 176.094 0.407 0.000 1.042 277 V CA -0.826 61.697 62.300 0.371 0.000 0.872 277 V CB 2.086 34.133 31.823 0.372 0.000 0.998 277 V HN 0.933 nan 8.190 nan 0.000 0.423 278 C N 4.792 124.305 119.300 0.354 0.000 2.638 278 C HA 0.133 4.591 4.460 -0.003 0.000 0.410 278 C C 2.170 177.094 174.990 -0.111 0.000 1.404 278 C CA 0.542 59.530 59.018 -0.049 0.000 1.651 278 C CB -0.241 27.436 27.740 -0.105 0.000 2.495 278 C HN 1.160 nan 8.230 nan 0.000 0.606 279 S N 3.826 119.311 115.700 -0.357 0.000 2.507 279 S HA -0.078 4.390 4.470 -0.003 0.000 0.235 279 S C 1.120 175.612 174.600 -0.179 0.000 0.988 279 S CA 1.489 59.507 58.200 -0.302 0.000 0.944 279 S CB -0.182 62.631 63.200 -0.645 0.000 0.762 279 S HN 0.775 nan 8.310 nan 0.000 0.526 280 V N 1.849 121.616 119.914 -0.245 0.000 2.627 280 V HA 0.025 4.144 4.120 -0.003 0.000 0.239 280 V C 2.872 178.873 176.094 -0.154 0.000 1.077 280 V CA 1.526 63.691 62.300 -0.225 0.000 1.103 280 V CB -0.516 31.122 31.823 -0.309 0.000 0.802 280 V HN 0.765 nan 8.190 nan 0.000 0.482 281 T N -2.592 111.864 114.554 -0.162 0.000 3.051 281 T HA 0.261 4.610 4.350 -0.003 0.000 0.255 281 T C 1.660 176.330 174.700 -0.050 0.000 1.085 281 T CA 1.118 63.147 62.100 -0.119 0.000 1.109 281 T CB 0.618 69.385 68.868 -0.167 0.000 0.921 281 T HN 0.991 nan 8.240 nan 0.000 0.488 282 G N 1.427 110.224 108.800 -0.005 0.000 2.179 282 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.260 282 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.260 282 G C 0.034 174.989 174.900 0.091 0.000 0.977 282 G CA 0.319 45.463 45.100 0.073 0.000 0.641 282 G HN 0.716 nan 8.290 nan 0.000 0.533 283 M N 1.299 120.925 119.600 0.043 0.000 2.239 283 M HA 0.516 4.995 4.480 -0.003 0.000 0.348 283 M C 0.587 177.073 176.300 0.311 0.000 1.239 283 M CA 0.807 56.160 55.300 0.088 0.000 1.114 283 M CB 0.511 33.039 32.600 -0.119 0.000 1.641 283 M HN 0.721 nan 8.290 nan 0.000 0.453 284 A N 5.660 128.666 122.820 0.311 0.000 2.350 284 A HA 0.725 5.043 4.320 -0.003 0.000 0.324 284 A C -0.988 176.680 177.584 0.139 0.000 1.118 284 A CA -0.852 51.334 52.037 0.249 0.000 0.783 284 A CB 0.967 20.041 19.000 0.123 0.000 1.236 284 A HN 0.896 nan 8.150 nan 0.000 0.457 285 L N 1.973 123.107 121.223 -0.148 0.000 2.456 285 L HA 0.360 4.699 4.340 -0.003 0.000 0.257 285 L C -1.905 174.839 176.870 -0.210 0.000 1.162 285 L CA -1.917 52.686 54.840 -0.395 0.000 0.808 285 L CB 0.934 42.584 42.059 -0.683 0.000 1.136 285 L HN 0.455 nan 8.230 nan 0.000 0.466 286 P HA 0.058 nan 4.420 nan 0.000 0.271 286 P C -0.938 176.271 177.300 -0.152 0.000 1.244 286 P CA -0.367 62.646 63.100 -0.146 0.000 0.793 286 P CB 0.344 31.955 31.700 -0.149 0.000 0.984 287 R N 0.566 120.995 120.500 -0.118 0.000 2.537 287 R HA 0.106 4.444 4.340 -0.003 0.000 0.281 287 R C -0.193 176.029 176.300 -0.129 0.000 0.988 287 R CA 0.447 56.486 56.100 -0.101 0.000 1.077 287 R CB -0.584 29.667 30.300 -0.083 0.000 0.932 287 R HN 0.417 nan 8.270 nan 0.000 0.409 288 L N 4.195 125.373 121.223 -0.076 0.000 2.354 288 L HA 0.530 4.868 4.340 -0.003 0.000 0.269 288 L C -0.176 176.729 176.870 0.058 0.000 1.005 288 L CA -0.864 53.961 54.840 -0.027 0.000 0.819 288 L CB 1.917 44.016 42.059 0.067 0.000 1.311 288 L HN 0.472 nan 8.230 nan 0.000 0.423 289 I N 3.212 123.837 120.570 0.090 0.000 2.321 289 I HA 0.333 4.501 4.170 -0.003 0.000 0.291 289 I C -0.109 176.109 176.117 0.168 0.000 0.998 289 I CA -0.430 60.970 61.300 0.166 0.000 1.227 289 I CB 1.864 40.020 38.000 0.261 0.000 1.368 289 I HN 0.487 nan 8.210 nan 0.000 0.466 290 I N 7.349 127.994 120.570 0.125 0.000 2.416 290 I HA 0.262 4.430 4.170 -0.003 0.000 0.288 290 I C -0.183 176.011 176.117 0.127 0.000 1.051 290 I CA 0.029 61.309 61.300 -0.033 0.000 1.375 290 I CB 0.071 38.041 38.000 -0.049 0.000 1.407 290 I HN 0.631 nan 8.210 nan 0.000 0.516 291 R N 6.167 126.715 120.500 0.080 0.000 2.744 291 R HA 0.380 4.719 4.340 -0.003 0.000 0.279 291 R C -1.000 175.253 176.300 -0.080 0.000 0.977 291 R CA -1.060 55.104 56.100 0.106 0.000 0.906 291 R CB 2.116 32.489 30.300 0.122 0.000 1.197 291 R HN 0.518 nan 8.270 nan 0.000 0.463 292 K N 1.883 121.996 120.400 -0.479 0.000 2.322 292 K HA 0.214 4.532 4.320 -0.003 0.000 0.283 292 K C -0.690 175.699 176.600 -0.353 0.000 1.042 292 K CA -0.247 55.571 56.287 -0.783 0.000 0.958 292 K CB 0.946 32.797 32.500 -1.081 0.000 0.984 292 K HN 0.246 nan 8.250 nan 0.000 0.473 293 V N 5.101 124.860 119.914 -0.260 0.000 2.439 293 V HA 0.201 4.320 4.120 -0.003 0.000 0.282 293 V C -0.318 175.664 176.094 -0.186 0.000 1.039 293 V CA -0.478 61.714 62.300 -0.180 0.000 0.913 293 V CB 1.455 33.202 31.823 -0.126 0.000 0.983 293 V HN 0.953 nan 8.190 nan 0.000 0.460 294 D N 5.265 125.571 120.400 -0.157 0.000 2.879 294 D HA 0.426 5.064 4.640 -0.003 0.000 0.236 294 D C -0.164 176.072 176.300 -0.107 0.000 1.171 294 D CA -0.549 53.371 54.000 -0.132 0.000 0.868 294 D CB 2.172 42.893 40.800 -0.131 0.000 1.598 294 D HN 0.347 nan 8.370 nan 0.000 0.497 295 K N 2.157 122.501 120.400 -0.094 0.000 1.957 295 K HA -0.291 4.028 4.320 -0.003 0.000 0.155 295 K C 0.489 177.034 176.600 -0.092 0.000 1.342 295 K CA 1.059 57.297 56.287 -0.082 0.000 0.382 295 K CB -1.527 30.930 32.500 -0.072 0.000 0.664 295 K HN 0.726 nan 8.250 nan 0.000 0.799 296 Q N 1.959 121.707 119.800 -0.088 0.000 2.211 296 Q HA 0.182 4.520 4.340 -0.003 0.000 0.231 296 Q C -0.203 175.731 176.000 -0.110 0.000 0.865 296 Q CA 0.162 55.907 55.803 -0.098 0.000 0.997 296 Q CB 0.600 29.289 28.738 -0.082 0.000 1.101 296 Q HN 0.576 nan 8.270 nan 0.000 0.468 297 T N -3.136 111.348 114.554 -0.116 0.000 2.876 297 T HA 0.762 5.111 4.350 -0.003 0.000 0.289 297 T C -0.494 174.120 174.700 -0.143 0.000 1.014 297 T CA -0.952 61.075 62.100 -0.123 0.000 0.986 297 T CB 2.067 70.879 68.868 -0.095 0.000 1.021 297 T HN 0.090 nan 8.240 nan 0.000 0.458 298 A N 3.493 126.217 122.820 -0.161 0.000 2.301 298 A HA 0.723 5.041 4.320 -0.003 0.000 0.312 298 A C 0.037 177.565 177.584 -0.094 0.000 1.182 298 A CA -0.956 51.002 52.037 -0.132 0.000 0.826 298 A CB 0.244 19.172 19.000 -0.120 0.000 1.134 298 A HN 0.927 nan 8.150 nan 0.000 0.501 299 L N 3.292 124.450 121.223 -0.109 0.000 2.276 299 L HA 0.252 4.591 4.340 -0.003 0.000 0.286 299 L C 0.767 177.600 176.870 -0.062 0.000 1.061 299 L CA -0.354 54.427 54.840 -0.098 0.000 0.807 299 L CB 1.034 43.010 42.059 -0.138 0.000 1.177 299 L HN 0.769 nan 8.230 nan 0.000 0.429 300 L N 1.665 122.861 121.223 -0.044 0.000 2.375 300 L HA -0.045 4.293 4.340 -0.003 0.000 0.215 300 L C 1.286 178.145 176.870 -0.020 0.000 1.108 300 L CA 0.477 55.298 54.840 -0.033 0.000 0.830 300 L CB -0.200 41.832 42.059 -0.045 0.000 0.959 300 L HN 0.762 nan 8.230 nan 0.000 0.457 301 D N -0.031 120.355 120.400 -0.023 0.000 2.389 301 D HA 0.068 4.706 4.640 -0.003 0.000 0.206 301 D C 0.967 177.273 176.300 0.010 0.000 1.055 301 D CA -0.030 53.966 54.000 -0.006 0.000 0.856 301 D CB -0.016 40.777 40.800 -0.011 0.000 0.957 301 D HN 0.041 nan 8.370 nan 0.000 0.509 302 A N 1.489 124.305 122.820 -0.007 0.000 2.540 302 A HA 0.315 4.633 4.320 -0.003 0.000 0.239 302 A C 0.474 178.137 177.584 0.132 0.000 1.061 302 A CA 0.490 52.538 52.037 0.017 0.000 0.758 302 A CB 0.175 19.101 19.000 -0.123 0.000 0.991 302 A HN 0.312 nan 8.150 nan 0.000 0.502 303 D N 0.634 121.141 120.400 0.179 0.000 2.651 303 D HA 0.051 4.690 4.640 -0.003 0.000 0.280 303 D C -0.704 175.772 176.300 0.292 0.000 1.496 303 D CA -0.175 53.955 54.000 0.216 0.000 0.792 303 D CB -0.354 40.520 40.800 0.122 0.000 1.144 303 D HN 0.518 nan 8.370 nan 0.000 0.470 304 D N 0.242 120.841 120.400 0.331 0.000 2.348 304 D HA 0.304 4.942 4.640 -0.003 0.000 0.249 304 D C -2.536 173.847 176.300 0.138 0.000 1.110 304 D CA -1.659 52.508 54.000 0.279 0.000 0.967 304 D CB 0.436 41.374 40.800 0.230 0.000 1.139 304 D HN -0.108 nan 8.370 nan 0.000 0.466 305 P HA 0.000 nan 4.420 nan 0.000 0.266 305 P C -0.238 176.860 177.300 -0.337 0.000 1.195 305 P CA -0.215 62.592 63.100 -0.490 0.000 0.768 305 P CB 0.544 31.976 31.700 -0.446 0.000 0.838 306 V N 3.309 122.915 119.914 -0.513 0.000 2.614 306 V HA 0.293 4.412 4.120 -0.003 0.000 0.291 306 V C 0.823 176.651 176.094 -0.443 0.000 1.049 306 V CA 0.451 62.423 62.300 -0.547 0.000 1.038 306 V CB 0.541 32.028 31.823 -0.561 0.000 0.980 306 V HN 0.751 nan 8.190 nan 0.000 0.481 307 S N 3.761 119.013 115.700 -0.747 0.000 2.740 307 S HA 0.557 5.025 4.470 -0.003 0.000 0.300 307 S C -0.829 173.510 174.600 -0.436 0.000 1.147 307 S CA -1.109 56.741 58.200 -0.584 0.000 0.871 307 S CB 1.524 64.422 63.200 -0.503 0.000 1.173 307 S HN 0.517 nan 8.310 nan 0.000 0.510 308 Q N 0.624 120.299 119.800 -0.208 0.000 2.286 308 Q HA 0.252 4.590 4.340 -0.003 0.000 0.290 308 Q C 0.534 176.539 176.000 0.009 0.000 1.049 308 Q CA 0.485 56.251 55.803 -0.062 0.000 0.923 308 Q CB -0.182 28.544 28.738 -0.018 0.000 1.183 308 Q HN 0.827 nan 8.270 nan 0.000 0.383 309 L N 0.498 121.762 121.223 0.069 0.000 4.560 309 L HA -0.288 4.050 4.340 -0.003 0.000 0.415 309 L C 0.352 177.332 176.870 0.182 0.000 1.123 309 L CA 0.338 55.250 54.840 0.120 0.000 0.991 309 L CB -1.618 40.525 42.059 0.140 0.000 2.127 309 L HN 0.733 nan 8.230 nan 0.000 0.765 310 H N 1.171 120.268 119.070 0.044 0.000 2.690 310 H HA 0.232 4.787 4.556 -0.003 0.000 0.365 310 H C 0.462 175.813 175.328 0.037 0.000 1.142 310 H CA -0.522 55.563 56.048 0.063 0.000 1.417 310 H CB 0.789 30.636 29.762 0.141 0.000 1.446 310 H HN -0.030 nan 8.280 nan 0.000 0.599 311 K N 2.340 122.794 120.400 0.090 0.000 2.201 311 K HA 0.272 4.590 4.320 -0.003 0.000 0.278 311 K C -0.816 175.816 176.600 0.053 0.000 1.027 311 K CA -0.260 56.045 56.287 0.030 0.000 0.909 311 K CB 1.103 33.576 32.500 -0.046 0.000 1.062 311 K HN 0.474 nan 8.250 nan 0.000 0.465 312 C N 1.009 120.356 119.300 0.078 0.000 2.889 312 C HA 0.806 5.264 4.460 -0.003 0.000 0.307 312 C C -0.139 174.839 174.990 -0.020 0.000 1.251 312 C CA -0.954 58.069 59.018 0.009 0.000 1.593 312 C CB 1.703 29.388 27.740 -0.091 0.000 2.104 312 C HN 0.870 nan 8.230 nan 0.000 0.476 313 A N 0.771 123.523 122.820 -0.113 0.000 2.380 313 A HA 0.929 5.247 4.320 -0.003 0.000 0.315 313 A C -1.442 176.087 177.584 -0.092 0.000 1.101 313 A CA -0.308 51.791 52.037 0.103 0.000 0.771 313 A CB 0.632 19.741 19.000 0.182 0.000 1.287 313 A HN 0.702 nan 8.150 nan 0.000 0.436 314 F N 1.501 121.684 119.950 0.388 0.000 2.382 314 F HA 0.329 4.854 4.527 -0.003 0.000 0.361 314 F C -0.338 175.505 175.800 0.072 0.000 1.109 314 F CA -0.325 57.779 58.000 0.174 0.000 1.031 314 F CB 1.223 40.222 39.000 -0.003 0.000 1.234 314 F HN 0.617 nan 8.300 nan 0.000 0.445 315 Y N 4.615 124.830 120.300 -0.141 0.000 2.402 315 Y HA 0.385 4.933 4.550 -0.003 0.000 0.333 315 Y C -0.388 175.372 175.900 -0.232 0.000 1.076 315 Y CA -0.994 56.758 58.100 -0.580 0.000 1.299 315 Y CB 0.500 38.616 38.460 -0.573 0.000 1.197 315 Y HN 0.452 nan 8.280 nan 0.000 0.517 316 L N 7.808 128.585 121.223 -0.744 0.000 2.485 316 L HA 0.115 4.453 4.340 -0.003 0.000 0.279 316 L C 0.556 176.790 176.870 -1.060 0.000 1.124 316 L CA 0.016 54.466 54.840 -0.649 0.000 0.888 316 L CB 0.024 41.864 42.059 -0.366 0.000 1.217 316 L HN 0.611 nan 8.230 nan 0.000 0.464 317 K N 3.393 123.362 120.400 -0.718 0.000 2.489 317 K HA -0.076 4.242 4.320 -0.003 0.000 0.278 317 K C 0.107 176.506 176.600 -0.336 0.000 1.000 317 K CA 0.261 56.229 56.287 -0.530 0.000 1.012 317 K CB 0.346 32.723 32.500 -0.204 0.000 0.903 317 K HN 0.625 nan 8.250 nan 0.000 0.485 318 D N 0.265 120.570 120.400 -0.158 0.000 2.911 318 D HA -0.162 4.476 4.640 -0.003 0.000 0.199 318 D C -0.081 176.205 176.300 -0.023 0.000 1.041 318 D CA 1.842 55.820 54.000 -0.035 0.000 1.013 318 D CB -1.271 39.502 40.800 -0.046 0.000 1.093 318 D HN 0.807 nan 8.370 nan 0.000 0.431 319 T N -2.089 112.416 114.554 -0.083 0.000 2.862 319 T HA 0.463 4.811 4.350 -0.003 0.000 0.276 319 T C 0.411 175.194 174.700 0.137 0.000 0.974 319 T CA -0.654 61.439 62.100 -0.012 0.000 0.966 319 T CB 1.576 70.392 68.868 -0.085 0.000 1.072 319 T HN -0.179 nan 8.240 nan 0.000 0.538 320 E N 1.400 121.657 120.200 0.096 0.000 1.852 320 E HA 0.169 4.517 4.350 -0.003 0.000 0.276 320 E C 0.237 176.924 176.600 0.146 0.000 1.163 320 E CA -0.043 56.418 56.400 0.103 0.000 1.117 320 E CB -0.354 29.375 29.700 0.048 0.000 1.124 320 E HN 0.661 nan 8.360 nan 0.000 0.458 321 R N 0.469 121.120 120.500 0.252 0.000 3.651 321 R HA -0.163 4.176 4.340 -0.003 0.000 0.292 321 R C 0.025 176.528 176.300 0.338 0.000 1.161 321 R CA 0.493 56.748 56.100 0.258 0.000 0.787 321 R CB -1.277 29.132 30.300 0.182 0.000 1.249 321 R HN 0.335 nan 8.270 nan 0.000 0.476 322 M N 0.671 120.417 119.600 0.243 0.000 2.233 322 M HA 0.347 4.825 4.480 -0.003 0.000 0.355 322 M C -0.032 176.328 176.300 0.101 0.000 1.191 322 M CA 0.064 55.469 55.300 0.174 0.000 1.101 322 M CB 0.683 33.309 32.600 0.045 0.000 1.592 322 M HN -0.011 nan 8.290 nan 0.000 0.461 323 Y N 1.243 121.668 120.300 0.208 0.000 2.485 323 Y HA 0.437 4.985 4.550 -0.003 0.000 0.345 323 Y C -0.161 175.873 175.900 0.223 0.000 0.998 323 Y CA -1.199 57.042 58.100 0.237 0.000 1.059 323 Y CB 1.746 40.366 38.460 0.267 0.000 1.234 323 Y HN 0.519 nan 8.280 nan 0.000 0.461 324 L N 3.393 124.826 121.223 0.350 0.000 2.534 324 L HA 0.221 4.559 4.340 -0.003 0.000 0.271 324 L C -0.524 176.637 176.870 0.485 0.000 1.178 324 L CA 0.299 55.300 54.840 0.268 0.000 0.907 324 L CB -0.363 41.745 42.059 0.082 0.000 1.164 324 L HN 0.764 nan 8.230 nan 0.000 0.482 325 C N 6.204 125.746 119.300 0.403 0.000 2.783 325 C HA 0.480 4.938 4.460 -0.003 0.000 0.312 325 C C -0.408 174.778 174.990 0.328 0.000 1.182 325 C CA -1.313 57.932 59.018 0.378 0.000 1.432 325 C CB 1.002 28.911 27.740 0.281 0.000 1.933 325 C HN 0.954 nan 8.230 nan 0.000 0.473 326 L N 4.677 126.051 121.223 0.251 0.000 2.349 326 L HA 0.624 4.963 4.340 -0.003 0.000 0.275 326 L C 0.023 176.935 176.870 0.070 0.000 1.115 326 L CA 0.555 55.506 54.840 0.184 0.000 0.820 326 L CB 1.313 43.405 42.059 0.056 0.000 1.135 326 L HN 0.766 nan 8.230 nan 0.000 0.445 327 S N 4.540 120.300 115.700 0.101 0.000 2.718 327 S HA 0.351 4.819 4.470 -0.003 0.000 0.294 327 S C 0.000 174.651 174.600 0.084 0.000 1.157 327 S CA -0.527 57.709 58.200 0.060 0.000 1.121 327 S CB 0.568 63.809 63.200 0.068 0.000 1.015 327 S HN 0.992 nan 8.310 nan 0.000 0.479 328 Q N 2.344 122.179 119.800 0.059 0.000 2.224 328 Q HA -0.244 4.094 4.340 -0.003 0.000 0.415 328 Q C 0.432 176.507 176.000 0.125 0.000 0.619 328 Q CA 2.074 57.921 55.803 0.074 0.000 0.957 328 Q CB -1.206 27.571 28.738 0.065 0.000 2.552 328 Q HN 0.810 nan 8.270 nan 0.000 0.903 329 E N 1.082 121.370 120.200 0.147 0.000 2.478 329 E HA 0.036 4.384 4.350 -0.003 0.000 0.194 329 E C 0.202 177.003 176.600 0.335 0.000 1.045 329 E CA 0.229 56.756 56.400 0.211 0.000 0.868 329 E CB 0.274 30.062 29.700 0.146 0.000 0.885 329 E HN 0.141 nan 8.360 nan 0.000 0.505 330 R N 0.858 121.512 120.500 0.257 0.000 2.486 330 R HA 0.371 4.709 4.340 -0.003 0.000 0.286 330 R C 0.284 176.701 176.300 0.195 0.000 0.999 330 R CA -0.768 55.470 56.100 0.230 0.000 0.993 330 R CB 0.901 31.303 30.300 0.170 0.000 1.084 330 R HN -0.072 nan 8.270 nan 0.000 0.487 331 I N 4.973 125.630 120.570 0.144 0.000 2.354 331 I HA 0.426 4.594 4.170 -0.003 0.000 0.292 331 I C 0.681 176.865 176.117 0.112 0.000 0.989 331 I CA -0.653 60.738 61.300 0.152 0.000 1.188 331 I CB 0.977 39.039 38.000 0.104 0.000 1.342 331 I HN 0.580 nan 8.210 nan 0.000 0.457 332 I N 3.312 123.971 120.570 0.147 0.000 3.322 332 I HA 0.560 4.729 4.170 -0.003 0.000 0.313 332 I C -0.829 175.384 176.117 0.160 0.000 1.129 332 I CA -1.100 60.285 61.300 0.142 0.000 0.963 332 I CB 1.991 40.099 38.000 0.180 0.000 1.273 332 I HN 0.403 nan 8.210 nan 0.000 0.473 333 Q N 1.421 121.309 119.800 0.147 0.000 2.271 333 Q HA 0.531 4.869 4.340 -0.003 0.000 0.258 333 Q C -1.713 174.434 176.000 0.245 0.000 0.936 333 Q CA -0.368 55.531 55.803 0.161 0.000 0.909 333 Q CB 2.500 31.281 28.738 0.071 0.000 1.253 333 Q HN 0.546 nan 8.270 nan 0.000 0.440 334 F N 1.295 121.335 119.950 0.150 0.000 2.556 334 F HA 0.223 4.748 4.527 -0.003 0.000 0.314 334 F C -0.551 175.358 175.800 0.180 0.000 1.106 334 F CA -0.698 57.383 58.000 0.135 0.000 0.911 334 F CB 2.047 41.114 39.000 0.112 0.000 1.190 334 F HN 0.428 nan 8.300 nan 0.000 0.448 335 Q N 4.141 123.793 119.800 -0.247 0.000 2.288 335 Q HA 0.626 4.964 4.340 -0.003 0.000 0.258 335 Q C -0.521 175.542 176.000 0.105 0.000 0.957 335 Q CA -0.630 55.166 55.803 -0.012 0.000 0.919 335 Q CB 1.339 30.003 28.738 -0.123 0.000 1.185 335 Q HN 0.834 nan 8.270 nan 0.000 0.408 336 A N 3.326 126.281 122.820 0.225 0.000 2.366 336 A HA 0.348 4.667 4.320 -0.003 0.000 0.249 336 A C -0.233 177.397 177.584 0.077 0.000 1.084 336 A CA -0.167 51.945 52.037 0.125 0.000 0.794 336 A CB 0.700 19.747 19.000 0.078 0.000 1.034 336 A HN 0.750 nan 8.150 nan 0.000 0.491 337 T N 3.234 117.815 114.554 0.044 0.000 2.829 337 T HA 0.554 4.903 4.350 -0.003 0.000 0.282 337 T C -2.623 172.083 174.700 0.010 0.000 0.990 337 T CA -0.807 61.309 62.100 0.027 0.000 1.028 337 T CB 1.270 70.154 68.868 0.027 0.000 0.951 337 T HN 0.467 nan 8.240 nan 0.000 0.460 338 P HA 0.284 nan 4.420 nan 0.000 0.275 338 P C -0.752 176.542 177.300 -0.009 0.000 1.228 338 P CA -0.647 62.452 63.100 -0.003 0.000 0.786 338 P CB 0.253 31.952 31.700 -0.003 0.000 0.927 339 C N 5.107 124.397 119.300 -0.017 0.000 2.349 339 C HA 0.210 4.668 4.460 -0.003 0.000 0.348 339 C C -0.503 174.477 174.990 -0.016 0.000 1.223 339 C CA -0.881 58.126 59.018 -0.018 0.000 1.746 339 C CB -0.053 27.671 27.740 -0.025 0.000 2.360 339 C HN 0.561 nan 8.230 nan 0.000 0.533 340 P HA -0.080 nan 4.420 nan 0.000 0.230 340 P C 1.046 178.338 177.300 -0.012 0.000 1.158 340 P CA 1.261 64.354 63.100 -0.011 0.000 0.769 340 P CB 0.293 31.988 31.700 -0.009 0.000 0.807 341 K N -0.197 120.195 120.400 -0.015 0.000 2.202 341 K HA 0.066 4.384 4.320 -0.003 0.000 0.201 341 K C 0.217 176.806 176.600 -0.017 0.000 1.051 341 K CA 0.639 56.917 56.287 -0.015 0.000 0.977 341 K CB 0.286 32.776 32.500 -0.016 0.000 0.792 341 K HN 0.177 nan 8.250 nan 0.000 0.469 342 E N 1.010 121.197 120.200 -0.021 0.000 2.141 342 E HA 0.080 4.429 4.350 -0.003 0.000 0.259 342 E C -0.196 176.389 176.600 -0.024 0.000 0.883 342 E CA -0.151 56.235 56.400 -0.023 0.000 0.744 342 E CB 1.822 31.505 29.700 -0.028 0.000 1.150 342 E HN 0.039 nan 8.360 nan 0.000 0.420 343 Q N 2.652 122.439 119.800 -0.021 0.000 2.291 343 Q HA -0.173 4.165 4.340 -0.003 0.000 0.206 343 Q C 0.998 176.982 176.000 -0.026 0.000 0.976 343 Q CA 1.644 57.434 55.803 -0.022 0.000 0.875 343 Q CB 0.186 28.913 28.738 -0.018 0.000 0.927 343 Q HN 0.460 nan 8.270 nan 0.000 0.450 344 N N -0.458 118.225 118.700 -0.028 0.000 2.314 344 N HA 0.050 4.788 4.740 -0.003 0.000 0.200 344 N C -0.819 174.667 175.510 -0.040 0.000 1.135 344 N CA 0.140 53.171 53.050 -0.033 0.000 0.835 344 N CB 0.457 38.926 38.487 -0.030 0.000 0.989 344 N HN 0.075 nan 8.380 nan 0.000 0.478 345 K N 0.253 120.629 120.400 -0.040 0.000 2.435 345 K HA 0.369 4.687 4.320 -0.003 0.000 0.251 345 K C -0.762 175.813 176.600 -0.042 0.000 0.954 345 K CA -0.784 55.475 56.287 -0.048 0.000 0.820 345 K CB 2.249 34.717 32.500 -0.054 0.000 1.292 345 K HN 0.240 nan 8.250 nan 0.000 0.436 346 E N 2.045 122.213 120.200 -0.052 0.000 2.356 346 E HA 0.344 4.692 4.350 -0.003 0.000 0.275 346 E C -0.856 175.690 176.600 -0.091 0.000 0.904 346 E CA -0.991 55.379 56.400 -0.049 0.000 0.757 346 E CB 1.470 31.164 29.700 -0.011 0.000 1.232 346 E HN 0.209 nan 8.360 nan 0.000 0.442 347 M N 3.238 122.797 119.600 -0.068 0.000 2.162 347 M HA 0.349 4.827 4.480 -0.003 0.000 0.356 347 M C 0.002 176.243 176.300 -0.099 0.000 1.303 347 M CA -0.322 54.932 55.300 -0.077 0.000 1.116 347 M CB 0.141 32.718 32.600 -0.039 0.000 1.632 347 M HN 0.650 nan 8.290 nan 0.000 0.469 348 I N 0.529 121.011 120.570 -0.148 0.000 2.693 348 I HA 0.498 4.666 4.170 -0.003 0.000 0.303 348 I C 0.184 176.236 176.117 -0.108 0.000 1.025 348 I CA -0.939 60.255 61.300 -0.178 0.000 1.086 348 I CB 1.718 39.504 38.000 -0.357 0.000 1.268 348 I HN 0.554 nan 8.210 nan 0.000 0.440 349 N N 2.982 121.635 118.700 -0.080 0.000 2.479 349 N HA -0.044 4.695 4.740 -0.003 0.000 0.257 349 N C 0.343 175.742 175.510 -0.185 0.000 1.232 349 N CA 0.003 52.945 53.050 -0.180 0.000 0.920 349 N CB 0.847 39.110 38.487 -0.374 0.000 1.105 349 N HN 0.724 nan 8.380 nan 0.000 0.444 350 D N 2.660 122.944 120.400 -0.193 0.000 2.158 350 D HA -0.134 4.504 4.640 -0.003 0.000 0.197 350 D C 1.413 177.565 176.300 -0.248 0.000 0.995 350 D CA 1.171 55.056 54.000 -0.192 0.000 0.846 350 D CB -0.348 40.353 40.800 -0.166 0.000 0.941 350 D HN 0.790 nan 8.370 nan 0.000 0.456 351 G N 0.165 108.812 108.800 -0.256 0.000 2.776 351 G HA2 0.048 4.007 3.960 -0.003 0.000 0.209 351 G HA3 0.048 4.007 3.960 -0.003 0.000 0.209 351 G C 1.282 176.002 174.900 -0.301 0.000 1.145 351 G CA 0.622 45.546 45.100 -0.293 0.000 0.791 351 G HN 0.341 nan 8.290 nan 0.000 0.530 352 A N -0.226 122.482 122.820 -0.187 0.000 2.348 352 A HA 0.545 4.863 4.320 -0.003 0.000 0.224 352 A C 1.151 178.718 177.584 -0.027 0.000 1.227 352 A CA 0.361 52.416 52.037 0.031 0.000 0.885 352 A CB 0.175 19.235 19.000 0.100 0.000 0.933 352 A HN 0.298 nan 8.150 nan 0.000 0.506 353 S N -0.393 115.136 115.700 -0.286 0.000 2.437 353 S HA 0.591 5.059 4.470 -0.003 0.000 0.305 353 S C -1.415 172.967 174.600 -0.363 0.000 1.109 353 S CA -0.432 57.654 58.200 -0.189 0.000 1.099 353 S CB 0.235 63.336 63.200 -0.166 0.000 1.004 353 S HN 0.318 nan 8.310 nan 0.000 0.475 354 W N 2.339 123.650 121.300 0.018 0.000 2.785 354 W HA 0.391 5.050 4.660 -0.002 0.000 0.333 354 W C -0.152 176.305 176.519 -0.103 0.000 1.062 354 W CA -0.697 56.648 57.345 0.000 0.000 1.233 354 W CB 1.766 31.339 29.460 0.189 0.000 1.413 354 W HN 0.424 nan 8.180 nan 0.000 0.489 355 T N 4.390 118.852 114.554 -0.155 0.000 2.794 355 T HA 0.375 4.723 4.350 -0.003 0.000 0.296 355 T C -0.398 174.163 174.700 -0.232 0.000 0.949 355 T CA -0.216 61.672 62.100 -0.354 0.000 1.101 355 T CB 0.565 68.859 68.868 -0.957 0.000 0.905 355 T HN 0.318 nan 8.240 nan 0.000 0.516 356 I N 4.125 124.691 120.570 -0.006 0.000 2.437 356 I HA 0.721 4.889 4.170 -0.003 0.000 0.298 356 I C -0.859 175.302 176.117 0.074 0.000 0.984 356 I CA -1.063 60.291 61.300 0.090 0.000 1.214 356 I CB 0.841 38.931 38.000 0.151 0.000 1.365 356 I HN 0.641 nan 8.210 nan 0.000 0.469 357 I N 5.384 126.021 120.570 0.111 0.000 2.722 357 I HA 0.301 4.469 4.170 -0.003 0.000 0.292 357 I C -0.681 175.478 176.117 0.071 0.000 1.267 357 I CA -0.217 61.141 61.300 0.096 0.000 1.036 357 I CB 2.182 40.274 38.000 0.154 0.000 1.281 357 I HN 0.486 nan 8.210 nan 0.000 0.423 358 S N 3.868 119.589 115.700 0.034 0.000 2.576 358 S HA 0.484 4.952 4.470 -0.003 0.000 0.276 358 S C -0.146 174.448 174.600 -0.010 0.000 1.339 358 S CA -0.227 57.983 58.200 0.016 0.000 1.039 358 S CB 0.906 64.108 63.200 0.003 0.000 0.902 358 S HN 0.700 nan 8.310 nan 0.000 0.516 359 T N -0.317 114.227 114.554 -0.017 0.000 2.916 359 T HA 0.719 5.068 4.350 -0.003 0.000 0.292 359 T C -1.118 173.509 174.700 -0.123 0.000 1.064 359 T CA -0.871 61.198 62.100 -0.052 0.000 1.011 359 T CB 2.015 70.939 68.868 0.092 0.000 1.152 359 T HN 0.426 nan 8.240 nan 0.000 0.510 360 D N -0.657 119.576 120.400 -0.279 0.000 2.592 360 D HA 0.540 5.178 4.640 -0.003 0.000 0.263 360 D C -1.453 174.678 176.300 -0.283 0.000 1.132 360 D CA -0.610 53.221 54.000 -0.282 0.000 0.996 360 D CB 2.571 43.193 40.800 -0.297 0.000 1.442 360 D HN 0.800 nan 8.370 nan 0.000 0.486 361 K N 0.442 120.763 120.400 -0.132 0.000 2.553 361 K HA 0.720 5.038 4.320 -0.003 0.000 0.250 361 K C -1.849 174.749 176.600 -0.004 0.000 0.953 361 K CA -0.668 55.588 56.287 -0.051 0.000 0.800 361 K CB 1.616 34.061 32.500 -0.090 0.000 1.243 361 K HN 0.329 nan 8.250 nan 0.000 0.435 362 A N 3.519 126.375 122.820 0.060 0.000 2.292 362 A HA 0.459 4.777 4.320 -0.003 0.000 0.319 362 A C -1.050 176.410 177.584 -0.206 0.000 1.206 362 A CA -0.517 51.478 52.037 -0.069 0.000 0.835 362 A CB 1.029 20.093 19.000 0.107 0.000 1.164 362 A HN 0.836 nan 8.150 nan 0.000 0.505 363 E N 1.894 121.826 120.200 -0.446 0.000 2.246 363 E HA 0.592 4.941 4.350 -0.003 0.000 0.266 363 E C -2.101 174.233 176.600 -0.444 0.000 0.880 363 E CA -0.401 55.830 56.400 -0.282 0.000 0.762 363 E CB 1.218 30.840 29.700 -0.130 0.000 1.180 363 E HN 0.626 nan 8.360 nan 0.000 0.416 364 Y N 1.739 122.156 120.300 0.195 0.000 2.373 364 Y HA 0.413 4.961 4.550 -0.002 0.000 0.336 364 Y C -0.326 175.781 175.900 0.344 0.000 0.979 364 Y CA -0.794 57.498 58.100 0.320 0.000 1.080 364 Y CB 2.708 41.474 38.460 0.511 0.000 1.190 364 Y HN 0.316 nan 8.280 nan 0.000 0.446 365 T N 5.164 120.018 114.554 0.500 0.000 2.881 365 T HA 0.701 5.050 4.350 -0.003 0.000 0.290 365 T C -1.220 173.746 174.700 0.445 0.000 1.000 365 T CA -0.711 61.566 62.100 0.293 0.000 0.978 365 T CB 0.619 69.598 68.868 0.186 0.000 0.997 365 T HN 0.459 nan 8.240 nan 0.000 0.443 366 F N 0.965 121.054 119.950 0.231 0.000 2.645 366 F HA 0.838 5.363 4.527 -0.003 0.000 0.310 366 F C -1.686 174.145 175.800 0.051 0.000 1.102 366 F CA -1.577 56.505 58.000 0.137 0.000 0.952 366 F CB 1.459 40.581 39.000 0.205 0.000 1.326 366 F HN 0.554 nan 8.300 nan 0.000 0.456 367 Y N 0.629 120.877 120.300 -0.086 0.000 2.442 367 Y HA 0.383 4.932 4.550 -0.002 0.000 0.330 367 Y C -1.208 174.583 175.900 -0.181 0.000 1.100 367 Y CA -1.019 56.982 58.100 -0.166 0.000 1.034 367 Y CB 2.078 40.398 38.460 -0.233 0.000 1.285 367 Y HN 0.791 nan 8.280 nan 0.000 0.440 368 E N 4.137 123.907 120.200 -0.716 0.000 1.791 368 E HA 0.165 4.513 4.350 -0.003 0.000 0.263 368 E C 0.810 177.040 176.600 -0.617 0.000 1.213 368 E CA 0.373 56.453 56.400 -0.533 0.000 0.991 368 E CB 0.603 30.058 29.700 -0.408 0.000 1.068 368 E HN 0.935 nan 8.360 nan 0.000 0.417 369 G N 2.965 111.574 108.800 -0.317 0.000 2.471 369 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.219 369 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.219 369 G C 1.008 175.856 174.900 -0.088 0.000 1.125 369 G CA 0.327 45.374 45.100 -0.089 0.000 0.775 369 G HN 0.350 nan 8.290 nan 0.000 0.548 370 M N 0.965 120.486 119.600 -0.131 0.000 2.685 370 M HA 0.326 4.804 4.480 -0.003 0.000 0.355 370 M C 0.885 177.128 176.300 -0.095 0.000 1.197 370 M CA 0.059 55.308 55.300 -0.084 0.000 0.947 370 M CB -0.220 32.343 32.600 -0.062 0.000 1.346 370 M HN 0.298 nan 8.290 nan 0.000 0.516 371 G N 1.879 110.593 108.800 -0.143 0.000 2.728 371 G HA2 -0.118 3.840 3.960 -0.003 0.000 0.294 371 G HA3 -0.118 3.840 3.960 -0.003 0.000 0.294 371 G C -3.100 171.721 174.900 -0.131 0.000 1.342 371 G CA -1.317 43.704 45.100 -0.132 0.000 0.866 371 G HN 0.184 nan 8.290 nan 0.000 0.534 372 P HA 0.397 nan 4.420 nan 0.000 0.265 372 P C 0.397 177.658 177.300 -0.066 0.000 1.187 372 P CA 0.399 63.447 63.100 -0.086 0.000 0.766 372 P CB 0.962 32.619 31.700 -0.072 0.000 0.820 373 V N 1.038 120.920 119.914 -0.054 0.000 3.074 373 V HA 0.374 4.492 4.120 -0.003 0.000 0.314 373 V C 0.857 176.936 176.094 -0.025 0.000 1.117 373 V CA -0.738 61.536 62.300 -0.043 0.000 1.014 373 V CB 1.620 33.411 31.823 -0.052 0.000 1.057 373 V HN 0.301 nan 8.190 nan 0.000 0.438 374 L N 2.398 123.608 121.223 -0.021 0.000 2.109 374 L HA 0.469 4.807 4.340 -0.003 0.000 0.207 374 L C 1.378 178.242 176.870 -0.011 0.000 1.086 374 L CA 2.082 56.914 54.840 -0.013 0.000 0.760 374 L CB -0.610 41.441 42.059 -0.014 0.000 0.910 374 L HN 1.017 nan 8.230 nan 0.000 0.437 375 A N 0.220 123.030 122.820 -0.016 0.000 2.328 375 A HA 0.555 4.873 4.320 -0.003 0.000 0.284 375 A C -2.202 175.366 177.584 -0.025 0.000 1.160 375 A CA -1.248 50.777 52.037 -0.020 0.000 0.818 375 A CB -0.625 18.363 19.000 -0.019 0.000 1.087 375 A HN 0.202 nan 8.150 nan 0.000 0.504 376 P HA 0.050 nan 4.420 nan 0.000 0.267 376 P C 1.136 178.378 177.300 -0.098 0.000 1.201 376 P CA 0.021 63.085 63.100 -0.060 0.000 0.775 376 P CB 0.443 32.099 31.700 -0.073 0.000 0.854 377 V N -0.835 118.976 119.914 -0.172 0.000 3.217 377 V HA -0.004 4.114 4.120 -0.003 0.000 0.264 377 V C 0.753 176.760 176.094 -0.146 0.000 1.135 377 V CA 1.292 63.495 62.300 -0.162 0.000 1.142 377 V CB -1.623 29.949 31.823 -0.419 0.000 0.754 377 V HN 0.640 nan 8.190 nan 0.000 0.484 378 T N -1.274 113.106 114.554 -0.291 0.000 2.927 378 T HA 0.634 4.982 4.350 -0.003 0.000 0.281 378 T C -2.571 171.984 174.700 -0.243 0.000 0.998 378 T CA -1.761 60.111 62.100 -0.380 0.000 1.019 378 T CB 0.769 69.235 68.868 -0.670 0.000 1.061 378 T HN 0.259 nan 8.240 nan 0.000 0.518 379 P HA 0.325 nan 4.420 nan 0.000 0.271 379 P C -0.829 176.319 177.300 -0.253 0.000 1.220 379 P CA -0.509 62.425 63.100 -0.276 0.000 0.768 379 P CB 0.360 31.957 31.700 -0.172 0.000 0.848 380 V N 6.781 126.542 119.914 -0.255 0.000 2.488 380 V HA 0.192 4.311 4.120 -0.003 0.000 0.277 380 V C -1.704 174.309 176.094 -0.135 0.000 1.046 380 V CA -1.522 60.652 62.300 -0.209 0.000 0.986 380 V CB 0.613 32.560 31.823 0.206 0.000 0.989 380 V HN 0.601 nan 8.190 nan 0.000 0.475 381 P HA 0.175 nan 4.420 nan 0.000 0.269 381 P C -0.874 176.491 177.300 0.108 0.000 1.209 381 P CA 0.025 63.105 63.100 -0.034 0.000 0.776 381 P CB 1.099 32.844 31.700 0.074 0.000 0.876 382 V N 3.569 123.559 119.914 0.127 0.000 2.531 382 V HA 0.199 4.317 4.120 -0.003 0.000 0.301 382 V C 0.112 176.293 176.094 0.146 0.000 1.034 382 V CA -0.769 61.606 62.300 0.124 0.000 0.865 382 V CB 2.267 34.125 31.823 0.059 0.000 0.995 382 V HN 0.240 nan 8.190 nan 0.000 0.424 383 V N 4.614 124.651 119.914 0.205 0.000 2.350 383 V HA 0.316 4.434 4.120 -0.003 0.000 0.276 383 V C 0.866 177.037 176.094 0.127 0.000 1.028 383 V CA -0.177 62.269 62.300 0.244 0.000 0.860 383 V CB 1.191 33.154 31.823 0.234 0.000 0.990 383 V HN 0.996 nan 8.190 nan 0.000 0.453 384 E N 2.476 122.736 120.200 0.099 0.000 2.122 384 E HA 0.067 4.415 4.350 -0.003 0.000 0.190 384 E C 0.772 177.411 176.600 0.065 0.000 0.977 384 E CA 0.735 57.170 56.400 0.057 0.000 0.820 384 E CB 0.483 30.200 29.700 0.028 0.000 0.770 384 E HN 0.622 nan 8.360 nan 0.000 0.462 385 S N -0.279 115.474 115.700 0.089 0.000 2.537 385 S HA 0.466 4.934 4.470 -0.003 0.000 0.271 385 S C -1.757 172.898 174.600 0.092 0.000 1.148 385 S CA -0.901 57.346 58.200 0.077 0.000 0.868 385 S CB 0.743 63.980 63.200 0.063 0.000 1.115 385 S HN 0.074 nan 8.310 nan 0.000 0.461 386 L N 2.653 123.925 121.223 0.082 0.000 2.342 386 L HA 0.779 5.117 4.340 -0.003 0.000 0.271 386 L C -0.701 176.224 176.870 0.092 0.000 1.008 386 L CA -0.728 54.167 54.840 0.092 0.000 0.818 386 L CB 2.037 44.160 42.059 0.107 0.000 1.296 386 L HN 0.783 nan 8.230 nan 0.000 0.427 387 Q N 2.492 122.351 119.800 0.098 0.000 2.263 387 Q HA 0.441 4.779 4.340 -0.003 0.000 0.262 387 Q C -1.847 174.217 176.000 0.106 0.000 0.984 387 Q CA -0.538 55.319 55.803 0.089 0.000 0.813 387 Q CB 2.088 30.867 28.738 0.068 0.000 1.299 387 Q HN 0.510 nan 8.270 nan 0.000 0.428 388 L N 4.464 125.761 121.223 0.122 0.000 2.281 388 L HA 0.415 4.753 4.340 -0.003 0.000 0.285 388 L C 0.139 177.062 176.870 0.088 0.000 1.074 388 L CA 0.559 55.482 54.840 0.139 0.000 0.817 388 L CB 0.629 42.800 42.059 0.186 0.000 1.168 388 L HN 0.897 nan 8.230 nan 0.000 0.434 389 N N 2.913 121.656 118.700 0.072 0.000 2.043 389 N HA -0.140 4.598 4.740 -0.003 0.000 0.193 389 N C 1.611 177.148 175.510 0.045 0.000 1.037 389 N CA 1.653 54.734 53.050 0.052 0.000 0.851 389 N CB -0.276 38.236 38.487 0.041 0.000 1.027 389 N HN 0.849 nan 8.380 nan 0.000 0.422 390 G N -0.849 107.979 108.800 0.046 0.000 2.459 390 G HA2 -0.112 3.847 3.960 -0.003 0.000 0.217 390 G HA3 -0.112 3.847 3.960 -0.003 0.000 0.217 390 G C 1.214 176.141 174.900 0.045 0.000 1.183 390 G CA 1.346 46.478 45.100 0.054 0.000 0.776 390 G HN 0.488 nan 8.290 nan 0.000 0.552 391 G N -0.836 107.984 108.800 0.034 0.000 2.714 391 G HA2 0.425 4.383 3.960 -0.003 0.000 0.204 391 G HA3 0.425 4.383 3.960 -0.003 0.000 0.204 391 G C 1.100 176.016 174.900 0.027 0.000 1.197 391 G CA 1.021 46.139 45.100 0.031 0.000 0.642 391 G HN 0.693 nan 8.290 nan 0.000 0.849 392 G N 0.587 109.401 108.800 0.022 0.000 3.152 392 G HA2 0.222 4.180 3.960 -0.003 0.000 0.157 392 G HA3 0.222 4.180 3.960 -0.003 0.000 0.157 392 G C 0.656 175.568 174.900 0.020 0.000 1.786 392 G CA 0.750 45.861 45.100 0.019 0.000 1.055 392 G HN 0.070 nan 8.290 nan 0.000 0.528 393 D N -0.966 119.444 120.400 0.017 0.000 2.269 393 D HA 0.050 4.689 4.640 -0.003 0.000 0.208 393 D C 0.405 176.716 176.300 0.018 0.000 0.963 393 D CA 0.650 54.660 54.000 0.017 0.000 0.864 393 D CB 0.477 41.285 40.800 0.013 0.000 0.936 393 D HN -0.058 nan 8.370 nan 0.000 0.505 394 V N 0.425 120.348 119.914 0.016 0.000 2.760 394 V HA 0.482 4.601 4.120 -0.003 0.000 0.309 394 V C -0.389 175.713 176.094 0.013 0.000 1.077 394 V CA -1.355 60.953 62.300 0.012 0.000 0.910 394 V CB 1.955 33.778 31.823 0.000 0.000 1.008 394 V HN 0.027 nan 8.190 nan 0.000 0.424 395 A N 6.792 129.623 122.820 0.017 0.000 2.492 395 A HA 0.650 4.969 4.320 -0.003 0.000 0.254 395 A C -0.151 177.426 177.584 -0.013 0.000 1.091 395 A CA 0.208 52.256 52.037 0.020 0.000 0.768 395 A CB -0.051 18.973 19.000 0.040 0.000 1.028 395 A HN 0.657 nan 8.150 nan 0.000 0.498 396 M N 2.339 121.942 119.600 0.005 0.000 2.465 396 M HA 0.455 4.933 4.480 -0.003 0.000 0.316 396 M C -1.065 175.249 176.300 0.024 0.000 1.121 396 M CA -0.810 54.491 55.300 0.003 0.000 0.934 396 M CB 1.349 33.958 32.600 0.015 0.000 1.692 396 M HN 0.587 nan 8.290 nan 0.000 0.444 397 L N 2.015 123.258 121.223 0.033 0.000 2.307 397 L HA 0.464 4.802 4.340 -0.003 0.000 0.284 397 L C -0.232 176.674 176.870 0.059 0.000 1.023 397 L CA 0.032 54.914 54.840 0.069 0.000 0.810 397 L CB 1.205 43.321 42.059 0.095 0.000 1.231 397 L HN 0.764 nan 8.230 nan 0.000 0.423 398 E N 3.981 124.218 120.200 0.062 0.000 2.197 398 E HA 0.448 4.796 4.350 -0.003 0.000 0.281 398 E C -1.572 175.068 176.600 0.066 0.000 0.995 398 E CA -0.730 55.702 56.400 0.054 0.000 0.808 398 E CB 1.056 30.789 29.700 0.055 0.000 1.093 398 E HN 0.531 nan 8.360 nan 0.000 0.394 399 L N 3.769 125.029 121.223 0.061 0.000 2.296 399 L HA 0.349 4.688 4.340 -0.003 0.000 0.286 399 L C -0.030 176.995 176.870 0.259 0.000 1.023 399 L CA -0.348 54.556 54.840 0.108 0.000 0.812 399 L CB 1.846 43.887 42.059 -0.031 0.000 1.223 399 L HN 0.549 nan 8.230 nan 0.000 0.421 400 T N -0.281 114.425 114.554 0.252 0.000 2.823 400 T HA 0.957 5.305 4.350 -0.003 0.000 0.279 400 T C 0.143 174.961 174.700 0.196 0.000 0.998 400 T CA -0.216 62.023 62.100 0.233 0.000 0.994 400 T CB 2.045 70.980 68.868 0.111 0.000 0.960 400 T HN 0.832 nan 8.240 nan 0.000 0.448 401 G N 1.625 110.395 108.800 -0.049 0.000 2.485 401 G HA2 0.515 4.473 3.960 -0.003 0.000 0.182 401 G HA3 0.515 4.473 3.960 -0.003 0.000 0.182 401 G C -2.070 172.474 174.900 -0.594 0.000 1.172 401 G CA -0.818 44.110 45.100 -0.286 0.000 0.996 401 G HN 0.812 nan 8.290 nan 0.000 0.496 402 Q N -0.328 119.029 119.800 -0.738 0.000 2.456 402 Q HA 0.498 4.836 4.340 -0.003 0.000 0.284 402 Q C -0.848 174.857 176.000 -0.491 0.000 1.061 402 Q CA -1.045 54.441 55.803 -0.528 0.000 0.799 402 Q CB 2.188 30.810 28.738 -0.193 0.000 1.445 402 Q HN 0.512 nan 8.270 nan 0.000 0.411 403 N N 0.059 118.607 118.700 -0.254 0.000 2.754 403 N HA -0.169 4.569 4.740 -0.003 0.000 0.248 403 N C -1.287 174.274 175.510 0.085 0.000 1.093 403 N CA 0.969 53.974 53.050 -0.075 0.000 0.699 403 N CB -1.475 36.976 38.487 -0.059 0.000 1.016 403 N HN 0.493 nan 8.380 nan 0.000 0.552 404 F N 0.360 120.364 119.950 0.091 0.000 2.382 404 F HA 0.427 4.952 4.527 -0.004 0.000 0.331 404 F C 1.605 177.537 175.800 0.220 0.000 1.121 404 F CA -0.244 57.845 58.000 0.149 0.000 1.183 404 F CB 1.348 40.465 39.000 0.194 0.000 1.207 404 F HN 0.022 nan 8.300 nan 0.000 0.555 405 T N -1.583 113.156 114.554 0.309 0.000 2.841 405 T HA 0.328 4.676 4.350 -0.003 0.000 0.296 405 T C -2.550 171.966 174.700 -0.307 0.000 1.166 405 T CA -1.863 60.178 62.100 -0.098 0.000 1.007 405 T CB 1.925 70.744 68.868 -0.080 0.000 1.253 405 T HN 0.203 nan 8.240 nan 0.000 0.511 406 P HA 0.178 nan 4.420 nan 0.000 0.245 406 P C 0.287 177.516 177.300 -0.119 0.000 1.212 406 P CA 0.309 63.189 63.100 -0.366 0.000 0.774 406 P CB -0.507 30.941 31.700 -0.421 0.000 0.999 407 N N -0.628 118.024 118.700 -0.080 0.000 2.268 407 N HA 0.164 4.903 4.740 -0.003 0.000 0.204 407 N C -0.016 175.527 175.510 0.054 0.000 1.124 407 N CA -0.204 52.842 53.050 -0.006 0.000 0.838 407 N CB 0.134 38.619 38.487 -0.004 0.000 0.994 407 N HN 0.131 nan 8.380 nan 0.000 0.489 408 L N 1.027 122.290 121.223 0.066 0.000 2.325 408 L HA 0.541 4.880 4.340 -0.003 0.000 0.278 408 L C 0.022 176.959 176.870 0.111 0.000 1.023 408 L CA -0.892 54.017 54.840 0.115 0.000 0.811 408 L CB 1.310 43.432 42.059 0.105 0.000 1.249 408 L HN -0.008 nan 8.230 nan 0.000 0.431 409 R N 1.590 122.195 120.500 0.175 0.000 2.740 409 R HA 0.573 4.912 4.340 -0.003 0.000 0.282 409 R C -1.052 175.397 176.300 0.250 0.000 0.969 409 R CA -0.915 55.294 56.100 0.182 0.000 0.918 409 R CB 2.323 32.753 30.300 0.215 0.000 1.175 409 R HN 0.258 nan 8.270 nan 0.000 0.464 410 V N 2.248 122.258 119.914 0.159 0.000 2.498 410 V HA 0.284 4.402 4.120 -0.003 0.000 0.279 410 V C -0.645 175.602 176.094 0.254 0.000 1.048 410 V CA -0.421 61.963 62.300 0.140 0.000 0.967 410 V CB 0.787 32.611 31.823 0.002 0.000 0.988 410 V HN 0.550 nan 8.190 nan 0.000 0.473 411 W N 3.894 125.190 121.300 -0.006 0.000 2.632 411 W HA 0.674 5.331 4.660 -0.004 0.000 0.328 411 W C -0.760 175.782 176.519 0.038 0.000 1.044 411 W CA -0.848 56.565 57.345 0.114 0.000 1.225 411 W CB 1.399 30.916 29.460 0.096 0.000 1.396 411 W HN 0.335 nan 8.180 nan 0.000 0.499 412 F N 2.886 123.044 119.950 0.347 0.000 2.375 412 F HA 0.546 5.069 4.527 -0.006 0.000 0.361 412 F C 1.145 177.234 175.800 0.481 0.000 1.117 412 F CA -0.051 58.155 58.000 0.343 0.000 1.037 412 F CB 0.874 40.106 39.000 0.387 0.000 1.192 412 F HN 0.662 nan 8.300 nan 0.000 0.452 413 G N 3.413 112.493 108.800 0.467 0.000 2.651 413 G HA2 -0.386 3.572 3.960 -0.003 0.000 0.315 413 G HA3 -0.386 3.572 3.960 -0.003 0.000 0.315 413 G C 0.537 175.747 174.900 0.516 0.000 1.258 413 G CA 0.711 46.075 45.100 0.439 0.000 1.002 413 G HN 0.764 nan 8.290 nan 0.000 0.551 414 D N 0.314 121.013 120.400 0.499 0.000 2.491 414 D HA 0.338 4.976 4.640 -0.003 0.000 0.228 414 D C 0.420 176.969 176.300 0.416 0.000 1.183 414 D CA 0.081 54.391 54.000 0.515 0.000 0.827 414 D CB 0.131 41.124 40.800 0.322 0.000 0.989 414 D HN 0.492 nan 8.370 nan 0.000 0.494 415 V N 0.941 121.045 119.914 0.318 0.000 2.334 415 V HA 0.173 4.292 4.120 -0.003 0.000 0.281 415 V C 0.278 176.202 176.094 -0.283 0.000 1.016 415 V CA -1.044 61.212 62.300 -0.073 0.000 0.832 415 V CB 1.291 33.009 31.823 -0.174 0.000 0.999 415 V HN 0.147 nan 8.190 nan 0.000 0.439 416 E N 3.611 123.210 120.200 -1.002 0.000 2.351 416 E HA 0.435 4.783 4.350 -0.003 0.000 0.266 416 E C 0.107 176.425 176.600 -0.469 0.000 1.031 416 E CA -0.206 55.437 56.400 -1.262 0.000 0.911 416 E CB 0.864 29.691 29.700 -1.456 0.000 0.986 416 E HN 0.844 nan 8.360 nan 0.000 0.446 417 A N 4.488 127.192 122.820 -0.192 0.000 2.303 417 A HA 0.183 4.501 4.320 -0.003 0.000 0.317 417 A C -0.138 177.409 177.584 -0.061 0.000 1.149 417 A CA -0.608 51.398 52.037 -0.051 0.000 0.822 417 A CB 0.797 19.919 19.000 0.204 0.000 1.131 417 A HN 0.844 nan 8.150 nan 0.000 0.493 418 E N 1.215 121.376 120.200 -0.065 0.000 2.585 418 E HA 0.155 4.503 4.350 -0.003 0.000 0.252 418 E C -0.724 175.877 176.600 0.002 0.000 0.981 418 E CA 0.554 56.932 56.400 -0.036 0.000 0.943 418 E CB 0.190 29.866 29.700 -0.040 0.000 0.923 418 E HN 0.483 nan 8.360 nan 0.000 0.486 419 T N 5.547 120.109 114.554 0.015 0.000 2.824 419 T HA 0.443 4.791 4.350 -0.003 0.000 0.282 419 T C -0.594 174.132 174.700 0.043 0.000 0.993 419 T CA -0.698 61.421 62.100 0.032 0.000 0.967 419 T CB 0.932 69.824 68.868 0.039 0.000 0.960 419 T HN 0.426 nan 8.240 nan 0.000 0.441 420 M N 3.365 122.992 119.600 0.045 0.000 2.078 420 M HA 0.359 4.837 4.480 -0.003 0.000 0.320 420 M C -0.836 175.521 176.300 0.095 0.000 0.969 420 M CA -0.718 54.623 55.300 0.068 0.000 0.929 420 M CB 1.099 33.724 32.600 0.041 0.000 1.504 420 M HN 0.642 nan 8.290 nan 0.000 0.419 421 Y N 3.484 123.791 120.300 0.011 0.000 2.465 421 Y HA 0.256 4.805 4.550 -0.002 0.000 0.331 421 Y C 0.582 176.510 175.900 0.047 0.000 1.102 421 Y CA 0.596 58.715 58.100 0.030 0.000 1.358 421 Y CB 0.646 39.131 38.460 0.041 0.000 1.213 421 Y HN 0.706 nan 8.280 nan 0.000 0.525 422 R N 3.812 124.029 120.500 -0.473 0.000 2.121 422 R HA 0.244 4.582 4.340 -0.003 0.000 0.206 422 R C -0.149 175.720 176.300 -0.719 0.000 1.094 422 R CA 1.115 56.962 56.100 -0.421 0.000 1.055 422 R CB 0.065 30.258 30.300 -0.178 0.000 0.964 422 R HN 0.791 nan 8.270 nan 0.000 0.473 423 C N -4.834 113.976 119.300 -0.816 0.000 3.253 423 C HA 0.525 4.983 4.460 -0.003 0.000 0.362 423 C C 1.685 176.561 174.990 -0.190 0.000 1.487 423 C CA -0.586 58.096 59.018 -0.559 0.000 1.179 423 C CB 0.725 28.352 27.740 -0.190 0.000 1.660 423 C HN 0.445 nan 8.230 nan 0.000 0.438 424 G N -0.091 108.744 108.800 0.059 0.000 2.499 424 G HA2 -0.038 3.920 3.960 -0.003 0.000 0.221 424 G HA3 -0.038 3.920 3.960 -0.003 0.000 0.221 424 G C 0.860 175.718 174.900 -0.069 0.000 1.109 424 G CA 1.707 46.878 45.100 0.119 0.000 0.749 424 G HN 0.900 nan 8.290 nan 0.000 0.568 425 E N -0.988 119.174 120.200 -0.064 0.000 2.526 425 E HA 0.324 4.672 4.350 -0.003 0.000 0.208 425 E C 0.110 176.751 176.600 0.068 0.000 0.997 425 E CA -0.047 56.257 56.400 -0.160 0.000 0.961 425 E CB 1.133 30.773 29.700 -0.100 0.000 1.030 425 E HN 0.163 nan 8.360 nan 0.000 0.483 426 S N 0.165 116.030 115.700 0.275 0.000 2.614 426 S HA 0.652 5.120 4.470 -0.003 0.000 0.275 426 S C -1.328 173.373 174.600 0.168 0.000 1.161 426 S CA -0.642 57.709 58.200 0.251 0.000 0.969 426 S CB 0.375 63.615 63.200 0.066 0.000 1.059 426 S HN 0.030 nan 8.310 nan 0.000 0.482 427 M N 4.168 123.812 119.600 0.074 0.000 2.501 427 M HA 0.536 5.014 4.480 -0.003 0.000 0.293 427 M C -1.495 174.783 176.300 -0.037 0.000 1.192 427 M CA -0.587 54.676 55.300 -0.062 0.000 0.886 427 M CB 2.226 34.663 32.600 -0.272 0.000 1.710 427 M HN 0.473 nan 8.290 nan 0.000 0.457 428 L N 1.452 122.665 121.223 -0.016 0.000 2.322 428 L HA 0.847 5.185 4.340 -0.003 0.000 0.269 428 L C -0.800 176.077 176.870 0.013 0.000 1.012 428 L CA -0.640 54.203 54.840 0.005 0.000 0.815 428 L CB 2.064 44.131 42.059 0.012 0.000 1.295 428 L HN 0.949 nan 8.230 nan 0.000 0.438 429 C N -0.258 119.063 119.300 0.035 0.000 3.173 429 C HA 0.712 5.170 4.460 -0.003 0.000 0.310 429 C C -0.549 174.461 174.990 0.033 0.000 1.306 429 C CA -0.937 58.116 59.018 0.058 0.000 1.426 429 C CB 0.939 28.758 27.740 0.131 0.000 1.800 429 C HN 0.415 nan 8.230 nan 0.000 0.470 430 V N 2.558 122.467 119.914 -0.010 0.000 2.432 430 V HA 0.361 4.479 4.120 -0.003 0.000 0.275 430 V C 0.362 176.332 176.094 -0.207 0.000 1.043 430 V CA -0.147 62.108 62.300 -0.076 0.000 0.925 430 V CB 1.372 33.154 31.823 -0.069 0.000 0.985 430 V HN 0.810 nan 8.190 nan 0.000 0.466 431 V N 8.520 128.268 119.914 -0.275 0.000 2.521 431 V HA 0.151 4.269 4.120 -0.003 0.000 0.286 431 V C -1.805 174.051 176.094 -0.397 0.000 1.034 431 V CA -1.136 60.822 62.300 -0.570 0.000 1.045 431 V CB 0.801 32.337 31.823 -0.479 0.000 0.974 431 V HN 0.802 nan 8.190 nan 0.000 0.480 432 P HA 0.091 nan 4.420 nan 0.000 0.269 432 P C -0.387 176.929 177.300 0.025 0.000 1.215 432 P CA -0.243 62.734 63.100 -0.206 0.000 0.780 432 P CB 0.406 31.986 31.700 -0.199 0.000 0.898 433 D N 0.800 121.185 120.400 -0.025 0.000 2.382 433 D HA -0.035 4.603 4.640 -0.003 0.000 0.240 433 D C 1.177 177.459 176.300 -0.030 0.000 1.146 433 D CA -0.179 53.840 54.000 0.031 0.000 0.897 433 D CB 0.358 41.148 40.800 -0.018 0.000 1.197 433 D HN 0.167 nan 8.370 nan 0.000 0.432 434 I N 2.411 122.950 120.570 -0.053 0.000 2.454 434 I HA -0.206 3.962 4.170 -0.003 0.000 0.254 434 I C 2.010 178.007 176.117 -0.200 0.000 1.156 434 I CA 1.606 62.744 61.300 -0.271 0.000 1.433 434 I CB -0.655 37.264 38.000 -0.134 0.000 1.082 434 I HN 0.561 nan 8.210 nan 0.000 0.432 435 S N 0.572 116.193 115.700 -0.132 0.000 2.465 435 S HA -0.096 4.372 4.470 -0.003 0.000 0.241 435 S C 2.129 176.570 174.600 -0.264 0.000 1.000 435 S CA 0.767 58.868 58.200 -0.165 0.000 0.964 435 S CB -0.942 62.205 63.200 -0.089 0.000 0.763 435 S HN 0.497 nan 8.310 nan 0.000 0.512 436 A N 0.030 122.629 122.820 -0.368 0.000 2.119 436 A HA 0.299 4.617 4.320 -0.003 0.000 0.217 436 A C 1.500 178.585 177.584 -0.833 0.000 1.153 436 A CA 0.772 52.449 52.037 -0.600 0.000 0.692 436 A CB -0.576 17.984 19.000 -0.735 0.000 0.799 436 A HN 0.608 nan 8.150 nan 0.000 0.458 437 F N -1.301 118.483 119.950 -0.277 0.000 2.680 437 F HA 0.309 4.835 4.527 -0.001 0.000 0.290 437 F C 0.686 176.223 175.800 -0.437 0.000 1.114 437 F CA 0.021 57.843 58.000 -0.298 0.000 1.333 437 F CB 0.549 39.365 39.000 -0.307 0.000 1.091 437 F HN -0.142 nan 8.300 nan 0.000 0.606 438 R N 1.610 121.829 120.500 -0.468 0.000 2.487 438 R HA 0.198 4.536 4.340 -0.003 0.000 0.288 438 R C -0.654 175.336 176.300 -0.516 0.000 1.394 438 R CA -0.296 55.319 56.100 -0.808 0.000 1.155 438 R CB 0.804 29.864 30.300 -2.067 0.000 1.156 438 R HN 0.217 nan 8.270 nan 0.000 0.553 439 E N 0.161 120.184 120.200 -0.295 0.000 2.452 439 E HA 0.130 4.478 4.350 -0.003 0.000 0.261 439 E C 0.760 177.319 176.600 -0.068 0.000 0.987 439 E CA 1.328 57.633 56.400 -0.159 0.000 0.926 439 E CB 0.422 30.053 29.700 -0.115 0.000 0.934 439 E HN 0.780 nan 8.360 nan 0.000 0.452 440 G N 3.676 112.459 108.800 -0.027 0.000 2.225 440 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.254 440 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.254 440 G C -0.460 174.478 174.900 0.064 0.000 0.988 440 G CA 0.068 45.180 45.100 0.019 0.000 0.625 440 G HN 0.492 nan 8.290 nan 0.000 0.527 441 W N 1.401 122.572 121.300 -0.215 0.000 2.253 441 W HA 0.677 5.333 4.660 -0.006 0.000 0.322 441 W C 1.433 177.773 176.519 -0.298 0.000 1.342 441 W CA -0.574 56.572 57.345 -0.332 0.000 1.218 441 W CB 0.339 29.633 29.460 -0.276 0.000 1.205 441 W HN 0.042 nan 8.180 nan 0.000 0.551 442 R N 1.600 121.936 120.500 -0.274 0.000 2.362 442 R HA 0.118 4.456 4.340 -0.003 0.000 0.227 442 R C -0.759 175.645 176.300 0.173 0.000 0.905 442 R CA 0.219 56.284 56.100 -0.059 0.000 1.067 442 R CB 0.297 30.591 30.300 -0.009 0.000 1.078 442 R HN 0.575 nan 8.270 nan 0.000 0.516 443 W N -3.144 118.210 121.300 0.089 0.000 2.937 443 W HA 0.343 5.000 4.660 -0.005 0.000 0.360 443 W C -1.495 175.086 176.519 0.104 0.000 1.215 443 W CA -1.062 56.325 57.345 0.071 0.000 1.183 443 W CB 0.332 29.795 29.460 0.005 0.000 1.458 443 W HN -0.450 nan 8.180 nan 0.000 0.574 444 V N 3.714 123.865 119.914 0.395 0.000 2.387 444 V HA 0.183 4.302 4.120 -0.003 0.000 0.260 444 V C 1.087 177.268 176.094 0.146 0.000 1.054 444 V CA -0.169 62.330 62.300 0.332 0.000 0.967 444 V CB 0.260 32.301 31.823 0.364 0.000 1.036 444 V HN 0.716 nan 8.190 nan 0.000 0.481 445 R N 2.578 122.803 120.500 -0.459 0.000 2.075 445 R HA 0.107 4.446 4.340 -0.003 0.000 0.226 445 R C 0.404 176.555 176.300 -0.248 0.000 1.114 445 R CA 0.770 56.532 56.100 -0.564 0.000 0.972 445 R CB 0.178 29.631 30.300 -1.411 0.000 0.869 445 R HN 0.649 nan 8.270 nan 0.000 0.437 446 Q N -0.116 119.609 119.800 -0.125 0.000 2.456 446 Q HA 0.381 4.719 4.340 -0.003 0.000 0.283 446 Q C -2.718 173.429 176.000 0.246 0.000 1.084 446 Q CA -2.415 53.452 55.803 0.107 0.000 0.801 446 Q CB 2.352 31.191 28.738 0.168 0.000 1.434 446 Q HN -0.119 nan 8.270 nan 0.000 0.419 447 P HA 0.060 nan 4.420 nan 0.000 0.266 447 P C -0.998 176.410 177.300 0.180 0.000 1.195 447 P CA 0.067 63.265 63.100 0.163 0.000 0.768 447 P CB 0.500 32.251 31.700 0.085 0.000 0.838 448 V N 3.484 123.507 119.914 0.181 0.000 2.569 448 V HA 0.311 4.429 4.120 -0.003 0.000 0.301 448 V C -0.273 175.885 176.094 0.107 0.000 1.044 448 V CA -0.477 61.890 62.300 0.112 0.000 0.874 448 V CB 1.727 33.570 31.823 0.033 0.000 1.002 448 V HN 0.479 nan 8.190 nan 0.000 0.424 449 Q N 3.744 123.563 119.800 0.031 0.000 2.322 449 Q HA 0.769 5.107 4.340 -0.003 0.000 0.265 449 Q C -1.160 174.835 176.000 -0.009 0.000 0.985 449 Q CA -0.530 55.282 55.803 0.014 0.000 0.849 449 Q CB 2.180 30.915 28.738 -0.005 0.000 1.274 449 Q HN 0.775 nan 8.270 nan 0.000 0.449 450 V N 1.620 121.548 119.914 0.024 0.000 2.769 450 V HA 0.754 4.873 4.120 -0.003 0.000 0.312 450 V C -2.673 173.466 176.094 0.075 0.000 1.061 450 V CA -2.467 59.831 62.300 -0.004 0.000 0.931 450 V CB 1.489 33.210 31.823 -0.169 0.000 1.010 450 V HN 0.733 nan 8.190 nan 0.000 0.433 451 P HA 0.289 nan 4.420 nan 0.000 0.275 451 P C -0.693 176.636 177.300 0.048 0.000 1.228 451 P CA -0.091 63.048 63.100 0.065 0.000 0.786 451 P CB 1.536 33.279 31.700 0.071 0.000 0.927 452 V N 3.243 123.150 119.914 -0.011 0.000 2.417 452 V HA 0.440 4.558 4.120 -0.003 0.000 0.291 452 V C 0.332 176.414 176.094 -0.020 0.000 1.024 452 V CA 0.032 62.254 62.300 -0.131 0.000 0.861 452 V CB 1.566 33.263 31.823 -0.211 0.000 0.985 452 V HN 0.632 nan 8.190 nan 0.000 0.436 453 T N 5.636 120.196 114.554 0.011 0.000 2.903 453 T HA 0.661 5.009 4.350 -0.003 0.000 0.299 453 T C -0.697 174.054 174.700 0.086 0.000 1.093 453 T CA -0.554 61.584 62.100 0.062 0.000 1.002 453 T CB 1.720 70.619 68.868 0.052 0.000 1.127 453 T HN 0.321 nan 8.240 nan 0.000 0.488 454 L N 1.893 123.188 121.223 0.120 0.000 2.325 454 L HA 0.846 5.185 4.340 -0.003 0.000 0.278 454 L C -0.839 176.129 176.870 0.163 0.000 1.023 454 L CA -1.077 53.866 54.840 0.173 0.000 0.811 454 L CB 1.690 43.875 42.059 0.210 0.000 1.249 454 L HN 0.319 nan 8.230 nan 0.000 0.431 455 V N 2.634 122.646 119.914 0.163 0.000 2.686 455 V HA 0.421 4.539 4.120 -0.003 0.000 0.306 455 V C -0.202 175.969 176.094 0.128 0.000 1.065 455 V CA -0.697 61.615 62.300 0.020 0.000 0.894 455 V CB 2.160 33.854 31.823 -0.214 0.000 1.004 455 V HN 0.690 nan 8.190 nan 0.000 0.424 456 R N 2.484 123.029 120.500 0.076 0.000 2.500 456 R HA 0.319 4.657 4.340 -0.003 0.000 0.275 456 R C 1.132 177.468 176.300 0.059 0.000 1.051 456 R CA -0.540 55.629 56.100 0.115 0.000 1.088 456 R CB 0.643 31.024 30.300 0.136 0.000 1.063 456 R HN 0.716 nan 8.270 nan 0.000 0.511 457 N N 1.512 120.251 118.700 0.066 0.000 2.334 457 N HA -0.178 4.560 4.740 -0.003 0.000 0.187 457 N C 0.234 175.759 175.510 0.026 0.000 1.016 457 N CA 1.332 54.414 53.050 0.054 0.000 0.879 457 N CB -0.066 38.445 38.487 0.041 0.000 0.965 457 N HN 0.576 nan 8.380 nan 0.000 0.438 458 D N -1.863 118.538 120.400 0.001 0.000 2.340 458 D HA 0.197 4.835 4.640 -0.003 0.000 0.217 458 D C 1.147 177.414 176.300 -0.055 0.000 1.081 458 D CA 0.307 54.294 54.000 -0.022 0.000 0.842 458 D CB -0.232 40.553 40.800 -0.026 0.000 0.934 458 D HN 0.172 nan 8.370 nan 0.000 0.511 459 G N -0.329 108.429 108.800 -0.070 0.000 2.176 459 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.232 459 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.232 459 G C 0.178 174.953 174.900 -0.209 0.000 0.986 459 G CA 0.027 45.052 45.100 -0.125 0.000 0.643 459 G HN 0.360 nan 8.290 nan 0.000 0.522 460 V N 1.834 121.611 119.914 -0.227 0.000 2.529 460 V HA 0.353 4.471 4.120 -0.003 0.000 0.292 460 V C 1.010 176.765 176.094 -0.565 0.000 1.028 460 V CA 0.415 62.489 62.300 -0.375 0.000 1.074 460 V CB 1.101 32.684 31.823 -0.400 0.000 0.958 460 V HN 0.322 nan 8.190 nan 0.000 0.481 461 I N 5.692 125.928 120.570 -0.556 0.000 2.354 461 I HA 0.381 4.549 4.170 -0.003 0.000 0.292 461 I C -0.926 174.898 176.117 -0.489 0.000 0.989 461 I CA -0.412 60.563 61.300 -0.542 0.000 1.188 461 I CB 1.250 38.849 38.000 -0.668 0.000 1.342 461 I HN 0.532 nan 8.210 nan 0.000 0.457 462 Y N 4.587 124.866 120.300 -0.035 0.000 2.575 462 Y HA 0.257 4.805 4.550 -0.004 0.000 0.326 462 Y C 0.728 176.666 175.900 0.063 0.000 0.979 462 Y CA -0.617 57.531 58.100 0.080 0.000 1.286 462 Y CB 1.598 40.140 38.460 0.137 0.000 1.093 462 Y HN 0.497 nan 8.280 nan 0.000 0.501 463 S N 2.379 118.199 115.700 0.199 0.000 2.568 463 S HA 0.218 4.686 4.470 -0.003 0.000 0.282 463 S C 0.357 175.059 174.600 0.169 0.000 1.338 463 S CA -0.092 58.217 58.200 0.181 0.000 1.045 463 S CB 0.292 63.616 63.200 0.207 0.000 0.873 463 S HN 0.758 nan 8.310 nan 0.000 0.516 464 T N 0.409 115.040 114.554 0.127 0.000 2.940 464 T HA 0.505 4.853 4.350 -0.003 0.000 0.288 464 T C 0.893 175.637 174.700 0.074 0.000 1.045 464 T CA -0.186 61.976 62.100 0.103 0.000 1.018 464 T CB 1.296 70.217 68.868 0.089 0.000 1.151 464 T HN 0.601 nan 8.240 nan 0.000 0.529 465 S N 0.306 116.041 115.700 0.058 0.000 2.593 465 S HA 0.283 4.751 4.470 -0.003 0.000 0.217 465 S C 0.453 175.073 174.600 0.033 0.000 0.966 465 S CA -0.506 57.717 58.200 0.039 0.000 0.914 465 S CB -0.808 62.410 63.200 0.030 0.000 0.776 465 S HN 0.598 nan 8.310 nan 0.000 0.523 466 L N 2.054 123.300 121.223 0.039 0.000 2.344 466 L HA 0.634 4.972 4.340 -0.003 0.000 0.272 466 L C 0.338 177.228 176.870 0.033 0.000 1.035 466 L CA -0.594 54.267 54.840 0.035 0.000 0.807 466 L CB 1.887 43.971 42.059 0.043 0.000 1.237 466 L HN 0.204 nan 8.230 nan 0.000 0.442 467 T N -1.911 112.667 114.554 0.039 0.000 2.901 467 T HA 0.619 4.967 4.350 -0.003 0.000 0.293 467 T C -1.000 173.766 174.700 0.110 0.000 1.084 467 T CA -0.628 61.505 62.100 0.055 0.000 1.008 467 T CB 2.030 70.912 68.868 0.024 0.000 1.170 467 T HN 0.286 nan 8.240 nan 0.000 0.509 468 F N 0.926 120.867 119.950 -0.016 0.000 2.495 468 F HA 0.655 5.186 4.527 0.006 0.000 0.327 468 F C -0.569 175.207 175.800 -0.040 0.000 1.103 468 F CA -0.362 57.631 58.000 -0.012 0.000 0.949 468 F CB 2.114 41.166 39.000 0.087 0.000 1.142 468 F HN 0.736 nan 8.300 nan 0.000 0.457 469 T N 5.442 119.497 114.554 -0.832 0.000 2.779 469 T HA 0.353 4.701 4.350 -0.003 0.000 0.280 469 T C -1.244 173.031 174.700 -0.708 0.000 0.987 469 T CA -0.233 61.565 62.100 -0.504 0.000 0.966 469 T CB 0.462 69.165 68.868 -0.275 0.000 0.933 469 T HN 0.336 nan 8.240 nan 0.000 0.442 470 Y N 2.043 122.225 120.300 -0.197 0.000 2.336 470 Y HA 0.417 4.966 4.550 -0.003 0.000 0.335 470 Y C 1.192 177.097 175.900 0.008 0.000 1.046 470 Y CA -0.450 57.639 58.100 -0.017 0.000 1.198 470 Y CB 0.854 39.405 38.460 0.152 0.000 1.182 470 Y HN 0.520 nan 8.280 nan 0.000 0.502 471 T N 5.391 120.028 114.554 0.139 0.000 2.841 471 T HA 0.396 4.744 4.350 -0.003 0.000 0.283 471 T C -2.649 172.134 174.700 0.139 0.000 1.000 471 T CA -1.972 60.190 62.100 0.104 0.000 0.977 471 T CB 1.518 70.397 68.868 0.019 0.000 0.979 471 T HN 0.238 nan 8.240 nan 0.000 0.446 472 P HA 0.128 nan 4.420 nan 0.000 0.267 472 P C 0.043 177.389 177.300 0.077 0.000 1.200 472 P CA -0.272 62.900 63.100 0.120 0.000 0.772 472 P CB 0.422 32.174 31.700 0.085 0.000 0.855 473 E N 2.795 123.034 120.200 0.065 0.000 2.413 473 E HA 0.051 4.399 4.350 -0.003 0.000 0.263 473 E C -1.218 175.380 176.600 -0.002 0.000 1.015 473 E CA -1.026 55.388 56.400 0.023 0.000 0.916 473 E CB -0.389 29.308 29.700 -0.005 0.000 0.947 473 E HN 0.449 nan 8.360 nan 0.000 0.440 474 P HA 0.000 nan 4.420 nan 0.000 0.216 474 P CA 0.000 63.092 63.100 -0.014 0.000 0.800 474 P CB 0.000 31.692 31.700 -0.013 0.000 0.726