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 2o1g_1_A DATA FIRST_RESID 62 DATA SEQUENCE FMVSLPRMVY PQPKVLTPCR KDVLVVTPWL APIVWEGTFN IDILNEQFRL DATA SEQUENCE QNTTIGLTVF AIKKYVAFLK LFLETAEKHF MVGHRVHYYV FTDQPAAVPR DATA SEQUENCE VTLGTGRQLS VLEVXXXXXX XXXXXXXXXX XXXXCERRFL SEVDYLVCVD DATA SEQUENCE VDTEFRDHVG VEILTPLFGT LHPSFYGSSR EAFTYERRPQ SQAYIPKDEG DATA SEQUENCE DFYYMGAFFG GSVQEVQRLT RACHQAMMVD QANGIEAVWH DESHLNKYLL DATA SEQUENCE RHKPTKVLSP EYLWDQQLLG WPAVLRKLRF TAVP 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 62 F HA 0.000 nan 4.527 nan 0.000 0.279 62 F C 0.000 175.794 175.800 -0.009 0.000 0.967 62 F CA 0.000 57.997 58.000 -0.005 0.000 1.383 62 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 63 M N 6.653 125.787 119.600 -0.777 0.000 2.072 63 M HA 0.354 4.792 4.480 -0.070 0.000 0.331 63 M C -0.763 175.054 176.300 -0.805 0.000 1.004 63 M CA -0.691 54.264 55.300 -0.575 0.000 0.952 63 M CB 1.362 33.754 32.600 -0.346 0.000 1.511 63 M HN 0.412 nan 8.290 nan 0.000 0.422 64 V N 2.868 122.466 119.914 -0.527 0.000 3.139 64 V HA 0.007 4.085 4.120 -0.070 0.000 0.307 64 V C 0.957 176.934 176.094 -0.195 0.000 1.095 64 V CA 0.272 62.385 62.300 -0.313 0.000 1.160 64 V CB 1.328 33.089 31.823 -0.104 0.000 1.003 64 V HN 0.884 nan 8.190 nan 0.000 0.489 65 S N 3.514 119.151 115.700 -0.105 0.000 2.560 65 S HA 0.227 4.655 4.470 -0.070 0.000 0.284 65 S C -0.083 174.494 174.600 -0.039 0.000 1.327 65 S CA -0.372 57.794 58.200 -0.057 0.000 1.055 65 S CB 0.042 63.235 63.200 -0.011 0.000 0.868 65 S HN 0.422 nan 8.310 nan 0.000 0.506 66 L N 4.915 126.122 121.223 -0.027 0.000 2.461 66 L HA 0.262 4.559 4.340 -0.070 0.000 0.272 66 L C -1.412 175.468 176.870 0.017 0.000 1.197 66 L CA -1.456 53.383 54.840 -0.002 0.000 0.836 66 L CB -0.197 41.870 42.059 0.014 0.000 1.105 66 L HN 0.474 nan 8.230 nan 0.000 0.477 67 P HA 0.104 nan 4.420 nan 0.000 0.276 67 P C -0.786 176.540 177.300 0.044 0.000 1.261 67 P CA -0.817 62.301 63.100 0.030 0.000 0.800 67 P CB 0.496 32.215 31.700 0.030 0.000 1.066 68 R N 1.218 121.739 120.500 0.035 0.000 2.523 68 R HA 0.132 4.430 4.340 -0.070 0.000 0.281 68 R C -0.511 175.823 176.300 0.057 0.000 0.969 68 R CA 0.682 56.804 56.100 0.036 0.000 1.093 68 R CB -0.212 30.097 30.300 0.015 0.000 0.917 68 R HN 0.447 nan 8.270 nan 0.000 0.408 69 M N 4.086 123.735 119.600 0.081 0.000 2.446 69 M HA 0.310 4.748 4.480 -0.070 0.000 0.294 69 M C -1.305 175.006 176.300 0.017 0.000 1.158 69 M CA -1.105 54.277 55.300 0.138 0.000 0.899 69 M CB 2.668 35.467 32.600 0.331 0.000 1.687 69 M HN 0.251 nan 8.290 nan 0.000 0.455 70 V N 3.505 123.435 119.914 0.025 0.000 2.357 70 V HA 0.620 4.698 4.120 -0.070 0.000 0.284 70 V C -1.291 174.794 176.094 -0.015 0.000 1.018 70 V CA -0.454 61.780 62.300 -0.109 0.000 0.841 70 V CB 0.771 32.560 31.823 -0.056 0.000 0.991 70 V HN 0.810 nan 8.190 nan 0.000 0.437 71 Y N 3.515 123.816 120.300 0.001 0.000 2.638 71 Y HA 0.825 5.333 4.550 -0.070 0.000 0.335 71 Y C -2.981 172.918 175.900 -0.003 0.000 1.155 71 Y CA -3.375 54.724 58.100 -0.001 0.000 1.046 71 Y CB 0.188 38.651 38.460 0.004 0.000 1.303 71 Y HN 0.416 nan 8.280 nan 0.000 0.460 72 P HA 0.076 nan 4.420 nan 0.000 0.264 72 P C -0.801 176.580 177.300 0.136 0.000 1.193 72 P CA -0.151 63.007 63.100 0.096 0.000 0.763 72 P CB 0.611 32.364 31.700 0.089 0.000 0.810 73 Q N 4.180 124.003 119.800 0.039 0.000 2.286 73 Q HA 0.060 4.358 4.340 -0.070 0.000 0.290 73 Q C -1.845 174.205 176.000 0.083 0.000 1.049 73 Q CA -1.404 54.431 55.803 0.054 0.000 0.923 73 Q CB 0.095 28.837 28.738 0.007 0.000 1.183 73 Q HN 0.307 nan 8.270 nan 0.000 0.383 74 P HA 0.001 nan 4.420 nan 0.000 0.267 74 P C -1.394 175.931 177.300 0.043 0.000 1.200 74 P CA 0.465 63.608 63.100 0.072 0.000 0.772 74 P CB 0.394 32.139 31.700 0.076 0.000 0.855 75 K N 1.861 122.278 120.400 0.029 0.000 2.404 75 K HA 0.217 4.495 4.320 -0.070 0.000 0.257 75 K C 0.884 177.493 176.600 0.015 0.000 1.026 75 K CA -0.616 55.681 56.287 0.018 0.000 0.951 75 K CB 1.245 33.751 32.500 0.010 0.000 1.203 75 K HN 0.064 nan 8.250 nan 0.000 0.446 76 V N 2.838 122.762 119.914 0.016 0.000 2.469 76 V HA -0.210 3.868 4.120 -0.070 0.000 0.251 76 V C 1.461 177.561 176.094 0.010 0.000 1.064 76 V CA 1.597 63.906 62.300 0.015 0.000 1.066 76 V CB -0.319 31.513 31.823 0.015 0.000 0.667 76 V HN 0.670 nan 8.190 nan 0.000 0.461 77 L N -0.416 120.810 121.223 0.006 0.000 2.728 77 L HA 0.215 4.513 4.340 -0.070 0.000 0.235 77 L C 0.130 176.999 176.870 -0.001 0.000 1.197 77 L CA 0.120 54.962 54.840 0.003 0.000 0.992 77 L CB -0.159 41.901 42.059 0.002 0.000 1.263 77 L HN 0.191 nan 8.230 nan 0.000 0.484 78 T N 1.295 115.849 114.554 -0.001 0.000 2.864 78 T HA 0.366 4.674 4.350 -0.070 0.000 0.299 78 T C -2.355 172.341 174.700 -0.008 0.000 1.011 78 T CA -1.171 60.926 62.100 -0.006 0.000 0.975 78 T CB 1.761 70.625 68.868 -0.007 0.000 0.962 78 T HN -0.097 nan 8.240 nan 0.000 0.448 79 P HA 0.158 nan 4.420 nan 0.000 0.266 79 P C 0.705 177.991 177.300 -0.024 0.000 1.195 79 P CA -0.381 62.709 63.100 -0.016 0.000 0.768 79 P CB 0.544 32.229 31.700 -0.024 0.000 0.838 80 C N 1.968 121.255 119.300 -0.020 0.000 2.401 80 C HA -0.079 4.339 4.460 -0.070 0.000 0.276 80 C C 1.198 176.153 174.990 -0.059 0.000 1.233 80 C CA 0.816 59.816 59.018 -0.029 0.000 1.753 80 C CB -0.969 26.767 27.740 -0.007 0.000 2.029 80 C HN 0.517 nan 8.230 nan 0.000 0.478 81 R N -0.362 120.090 120.500 -0.079 0.000 2.584 81 R HA 0.238 4.536 4.340 -0.070 0.000 0.276 81 R C -0.394 175.838 176.300 -0.114 0.000 1.046 81 R CA -0.322 55.700 56.100 -0.130 0.000 0.906 81 R CB 1.014 31.172 30.300 -0.235 0.000 1.215 81 R HN 0.343 nan 8.270 nan 0.000 0.449 82 K N 0.652 120.988 120.400 -0.108 0.000 2.358 82 K HA 0.028 4.306 4.320 -0.070 0.000 0.197 82 K C 0.186 176.727 176.600 -0.099 0.000 1.025 82 K CA 0.348 56.584 56.287 -0.084 0.000 1.104 82 K CB 0.616 33.080 32.500 -0.060 0.000 0.855 82 K HN 0.486 nan 8.250 nan 0.000 0.531 83 D N 0.185 120.493 120.400 -0.154 0.000 2.417 83 D HA -0.023 4.575 4.640 -0.070 0.000 0.207 83 D C 0.685 176.856 176.300 -0.214 0.000 1.075 83 D CA 0.056 53.961 54.000 -0.158 0.000 0.851 83 D CB 0.218 40.919 40.800 -0.164 0.000 0.976 83 D HN -0.014 nan 8.370 nan 0.000 0.505 84 V N -2.282 117.444 119.914 -0.312 0.000 3.114 84 V HA 0.534 4.612 4.120 -0.070 0.000 0.308 84 V C -0.836 175.141 176.094 -0.196 0.000 1.168 84 V CA -1.505 60.569 62.300 -0.376 0.000 1.015 84 V CB 2.130 33.277 31.823 -1.126 0.000 1.050 84 V HN -0.012 nan 8.190 nan 0.000 0.433 85 L N 3.428 124.651 121.223 0.000 0.000 2.361 85 L HA 0.531 4.829 4.340 -0.070 0.000 0.278 85 L C 0.873 177.873 176.870 0.216 0.000 1.113 85 L CA 0.839 55.750 54.840 0.118 0.000 0.849 85 L CB 1.462 43.649 42.059 0.214 0.000 1.155 85 L HN 0.933 nan 8.230 nan 0.000 0.452 86 V N 3.553 123.551 119.914 0.141 0.000 3.427 86 V HA 0.420 4.498 4.120 -0.070 0.000 0.305 86 V C 0.052 176.221 176.094 0.124 0.000 1.412 86 V CA 0.106 62.529 62.300 0.206 0.000 1.086 86 V CB 0.375 32.288 31.823 0.149 0.000 0.964 86 V HN 0.482 nan 8.190 nan 0.000 0.439 87 V N 1.374 121.329 119.914 0.068 0.000 2.851 87 V HA 0.664 4.742 4.120 -0.070 0.000 0.307 87 V C 0.214 176.263 176.094 -0.075 0.000 1.129 87 V CA 0.502 62.795 62.300 -0.012 0.000 0.932 87 V CB 2.416 34.233 31.823 -0.011 0.000 1.024 87 V HN 0.677 nan 8.190 nan 0.000 0.426 88 T N 4.288 118.693 114.554 -0.248 0.000 2.788 88 T HA 0.444 4.752 4.350 -0.070 0.000 0.287 88 T C -1.816 172.607 174.700 -0.462 0.000 1.007 88 T CA -1.129 60.676 62.100 -0.493 0.000 1.005 88 T CB 1.164 69.233 68.868 -1.333 0.000 1.012 88 T HN 0.555 nan 8.240 nan 0.000 0.530 89 P HA 0.053 nan 4.420 nan 0.000 0.228 89 P C 0.524 177.870 177.300 0.077 0.000 1.151 89 P CA 0.752 63.818 63.100 -0.057 0.000 0.770 89 P CB -0.310 31.454 31.700 0.107 0.000 0.786 90 W N -1.408 119.957 121.300 0.108 0.000 3.223 90 W HA 0.531 5.147 4.660 -0.074 0.000 0.389 90 W C -0.084 176.489 176.519 0.089 0.000 1.118 90 W CA -0.616 56.781 57.345 0.086 0.000 1.902 90 W CB -0.946 28.563 29.460 0.082 0.000 1.094 90 W HN -0.336 nan 8.180 nan 0.000 0.666 91 L N 0.544 121.699 121.223 -0.114 0.000 3.730 91 L HA -0.245 4.053 4.340 -0.070 0.000 0.410 91 L C 0.545 177.394 176.870 -0.036 0.000 1.234 91 L CA 0.515 55.326 54.840 -0.049 0.000 0.911 91 L CB -2.144 39.943 42.059 0.047 0.000 1.942 91 L HN 0.401 nan 8.230 nan 0.000 0.860 92 A N 0.185 122.897 122.820 -0.180 0.000 2.301 92 A HA 0.805 5.083 4.320 -0.070 0.000 0.312 92 A C -2.030 175.514 177.584 -0.068 0.000 1.182 92 A CA -1.348 50.672 52.037 -0.028 0.000 0.826 92 A CB 0.617 19.690 19.000 0.122 0.000 1.134 92 A HN 0.059 nan 8.150 nan 0.000 0.501 93 P HA 0.240 nan 4.420 nan 0.000 0.271 93 P C -0.753 176.527 177.300 -0.034 0.000 1.218 93 P CA 0.344 63.441 63.100 -0.005 0.000 0.780 93 P CB 0.498 32.202 31.700 0.007 0.000 0.901 94 I N 2.279 122.850 120.570 0.002 0.000 2.339 94 I HA 0.181 4.309 4.170 -0.070 0.000 0.290 94 I C 0.060 176.159 176.117 -0.030 0.000 0.994 94 I CA -1.098 60.164 61.300 -0.063 0.000 1.191 94 I CB 1.596 39.607 38.000 0.019 0.000 1.343 94 I HN -0.037 nan 8.210 nan 0.000 0.458 95 V N 6.362 126.142 119.914 -0.224 0.000 2.356 95 V HA 0.158 4.236 4.120 -0.070 0.000 0.258 95 V C -0.619 175.443 176.094 -0.053 0.000 1.065 95 V CA -0.247 61.993 62.300 -0.099 0.000 0.935 95 V CB -0.557 31.066 31.823 -0.332 0.000 1.061 95 V HN 0.571 nan 8.190 nan 0.000 0.484 96 W N 1.843 123.265 121.300 0.203 0.000 2.706 96 W HA 0.589 5.198 4.660 -0.085 0.000 0.346 96 W C 0.281 176.913 176.519 0.188 0.000 1.071 96 W CA -1.013 56.441 57.345 0.181 0.000 1.206 96 W CB 0.967 30.463 29.460 0.061 0.000 1.413 96 W HN 0.391 nan 8.180 nan 0.000 0.542 97 E N 0.716 121.128 120.200 0.353 0.000 2.465 97 E HA 0.331 4.639 4.350 -0.070 0.000 0.260 97 E C 1.033 177.611 176.600 -0.037 0.000 0.980 97 E CA 1.983 58.409 56.400 0.043 0.000 0.927 97 E CB 0.310 30.029 29.700 0.032 0.000 0.934 97 E HN 0.675 nan 8.360 nan 0.000 0.459 98 G N 2.720 111.375 108.800 -0.241 0.000 2.195 98 G HA2 -0.313 3.605 3.960 -0.070 0.000 0.224 98 G HA3 -0.313 3.605 3.960 -0.070 0.000 0.224 98 G C 0.966 175.792 174.900 -0.123 0.000 0.990 98 G CA 0.776 45.774 45.100 -0.169 0.000 0.639 98 G HN 0.790 nan 8.290 nan 0.000 0.514 99 T N -1.297 113.217 114.554 -0.066 0.000 3.044 99 T HA 0.523 4.831 4.350 -0.070 0.000 0.255 99 T C 0.812 175.569 174.700 0.094 0.000 1.073 99 T CA 1.077 63.225 62.100 0.079 0.000 1.125 99 T CB -0.133 68.879 68.868 0.240 0.000 0.908 99 T HN 1.297 nan 8.240 nan 0.000 0.480 100 F N 0.282 120.240 119.950 0.013 0.000 2.563 100 F HA 0.699 5.182 4.527 -0.072 0.000 0.316 100 F C -0.671 175.101 175.800 -0.047 0.000 1.076 100 F CA -1.962 56.026 58.000 -0.018 0.000 0.921 100 F CB 1.040 40.030 39.000 -0.017 0.000 1.209 100 F HN -0.209 nan 8.300 nan 0.000 0.462 101 N N 3.129 121.885 118.700 0.093 0.000 2.462 101 N HA 0.129 4.827 4.740 -0.070 0.000 0.242 101 N C 0.447 176.021 175.510 0.107 0.000 1.010 101 N CA -0.241 52.803 53.050 -0.010 0.000 0.939 101 N CB 1.188 39.583 38.487 -0.154 0.000 1.127 101 N HN 0.929 nan 8.380 nan 0.000 0.509 102 I N 3.448 124.113 120.570 0.158 0.000 2.454 102 I HA -0.174 3.954 4.170 -0.070 0.000 0.254 102 I C 1.278 177.444 176.117 0.082 0.000 1.156 102 I CA 1.236 62.643 61.300 0.177 0.000 1.433 102 I CB 0.026 38.093 38.000 0.111 0.000 1.082 102 I HN 0.499 nan 8.210 nan 0.000 0.432 103 D N 0.378 120.795 120.400 0.027 0.000 2.097 103 D HA -0.153 4.445 4.640 -0.070 0.000 0.197 103 D C 2.335 178.637 176.300 0.004 0.000 0.984 103 D CA 1.636 55.648 54.000 0.020 0.000 0.826 103 D CB -0.213 40.592 40.800 0.009 0.000 0.973 103 D HN 0.376 nan 8.370 nan 0.000 0.460 104 I N 0.865 121.393 120.570 -0.071 0.000 2.127 104 I HA -0.265 3.863 4.170 -0.070 0.000 0.241 104 I C 2.539 178.666 176.117 0.016 0.000 1.075 104 I CA 0.899 62.147 61.300 -0.086 0.000 1.334 104 I CB -0.333 37.537 38.000 -0.217 0.000 1.040 104 I HN -0.034 nan 8.210 nan 0.000 0.405 105 L N 0.380 121.641 121.223 0.063 0.000 2.046 105 L HA -0.225 4.073 4.340 -0.070 0.000 0.208 105 L C 2.390 179.408 176.870 0.246 0.000 1.077 105 L CA 1.232 56.167 54.840 0.158 0.000 0.747 105 L CB -0.832 41.291 42.059 0.107 0.000 0.896 105 L HN 0.328 nan 8.230 nan 0.000 0.432 106 N N -0.150 118.661 118.700 0.185 0.000 2.104 106 N HA -0.188 4.510 4.740 -0.070 0.000 0.190 106 N C 1.802 177.455 175.510 0.238 0.000 1.024 106 N CA 1.159 54.368 53.050 0.265 0.000 0.853 106 N CB -0.164 38.442 38.487 0.198 0.000 1.008 106 N HN 0.317 nan 8.380 nan 0.000 0.424 107 E N 1.199 121.475 120.200 0.128 0.000 2.058 107 E HA -0.173 4.135 4.350 -0.070 0.000 0.194 107 E C 1.951 178.589 176.600 0.063 0.000 0.997 107 E CA 0.955 57.402 56.400 0.079 0.000 0.801 107 E CB -0.214 29.511 29.700 0.041 0.000 0.746 107 E HN 0.535 nan 8.360 nan 0.000 0.450 108 Q N -0.603 119.219 119.800 0.036 0.000 2.061 108 Q HA -0.144 4.154 4.340 -0.070 0.000 0.204 108 Q C 2.122 178.036 176.000 -0.143 0.000 0.984 108 Q CA 1.393 57.139 55.803 -0.095 0.000 0.846 108 Q CB -0.219 28.411 28.738 -0.181 0.000 0.902 108 Q HN 0.244 nan 8.270 nan 0.000 0.421 109 F N -0.029 119.933 119.950 0.020 0.000 2.293 109 F HA -0.048 4.437 4.527 -0.070 0.000 0.297 109 F C 2.390 178.261 175.800 0.118 0.000 1.089 109 F CA 0.575 58.593 58.000 0.030 0.000 1.377 109 F CB 0.103 39.037 39.000 -0.110 0.000 1.051 109 F HN -0.088 nan 8.300 nan 0.000 0.511 110 R N 0.430 121.122 120.500 0.320 0.000 2.090 110 R HA -0.002 4.296 4.340 -0.070 0.000 0.228 110 R C 2.166 178.527 176.300 0.101 0.000 1.110 110 R CA 0.854 57.075 56.100 0.201 0.000 0.973 110 R CB -1.066 29.282 30.300 0.082 0.000 0.869 110 R HN 0.327 nan 8.270 nan 0.000 0.440 111 L N 0.874 122.133 121.223 0.059 0.000 2.353 111 L HA -0.124 4.174 4.340 -0.070 0.000 0.220 111 L C 1.804 178.678 176.870 0.007 0.000 1.133 111 L CA 1.016 55.863 54.840 0.012 0.000 0.798 111 L CB -0.165 41.878 42.059 -0.027 0.000 0.922 111 L HN 0.096 nan 8.230 nan 0.000 0.445 112 Q N -0.078 119.735 119.800 0.021 0.000 2.319 112 Q HA 0.062 4.360 4.340 -0.070 0.000 0.202 112 Q C -0.208 175.840 176.000 0.080 0.000 0.896 112 Q CA -0.034 55.784 55.803 0.027 0.000 0.942 112 Q CB 0.283 29.017 28.738 -0.006 0.000 1.083 112 Q HN 0.508 nan 8.270 nan 0.000 0.510 113 N N 0.962 119.722 118.700 0.100 0.000 2.714 113 N HA -0.134 4.564 4.740 -0.070 0.000 0.253 113 N C -0.977 174.618 175.510 0.142 0.000 1.024 113 N CA 0.556 53.670 53.050 0.106 0.000 0.726 113 N CB -1.121 37.409 38.487 0.072 0.000 0.908 113 N HN 0.072 nan 8.380 nan 0.000 0.542 114 T N 0.816 115.498 114.554 0.213 0.000 2.888 114 T HA 0.203 4.511 4.350 -0.070 0.000 0.301 114 T C 0.696 175.516 174.700 0.200 0.000 1.001 114 T CA 0.159 62.413 62.100 0.256 0.000 1.147 114 T CB 0.764 69.862 68.868 0.384 0.000 0.931 114 T HN 0.093 nan 8.240 nan 0.000 0.541 115 T N 4.067 118.732 114.554 0.185 0.000 2.797 115 T HA 0.574 4.882 4.350 -0.070 0.000 0.279 115 T C -0.175 174.636 174.700 0.184 0.000 0.991 115 T CA -0.534 61.658 62.100 0.154 0.000 0.979 115 T CB 0.642 69.597 68.868 0.145 0.000 0.943 115 T HN 0.302 nan 8.240 nan 0.000 0.444 116 I N 2.314 122.964 120.570 0.134 0.000 2.378 116 I HA 0.540 4.668 4.170 -0.070 0.000 0.291 116 I C 0.833 177.067 176.117 0.195 0.000 0.992 116 I CA -0.367 61.030 61.300 0.161 0.000 1.154 116 I CB 1.617 39.637 38.000 0.033 0.000 1.315 116 I HN 0.714 nan 8.210 nan 0.000 0.448 117 G N 5.683 114.624 108.800 0.236 0.000 2.348 117 G HA2 0.591 4.509 3.960 -0.070 0.000 0.312 117 G HA3 0.591 4.509 3.960 -0.070 0.000 0.312 117 G C -1.312 173.723 174.900 0.225 0.000 1.126 117 G CA -0.366 44.916 45.100 0.303 0.000 0.865 117 G HN 0.465 nan 8.290 nan 0.000 0.474 118 L N 2.864 124.215 121.223 0.213 0.000 2.342 118 L HA 0.620 4.918 4.340 -0.070 0.000 0.276 118 L C 0.465 177.477 176.870 0.236 0.000 0.997 118 L CA -0.530 54.380 54.840 0.117 0.000 0.838 118 L CB 1.718 43.719 42.059 -0.097 0.000 1.224 118 L HN 0.586 nan 8.230 nan 0.000 0.416 119 T N 2.869 117.517 114.554 0.156 0.000 2.794 119 T HA 0.790 5.098 4.350 -0.070 0.000 0.280 119 T C -0.333 174.440 174.700 0.121 0.000 0.987 119 T CA -0.437 61.793 62.100 0.217 0.000 0.993 119 T CB 1.372 70.364 68.868 0.207 0.000 0.939 119 T HN 0.737 nan 8.240 nan 0.000 0.449 120 V N 0.295 120.254 119.914 0.074 0.000 2.841 120 V HA 0.818 4.896 4.120 -0.070 0.000 0.310 120 V C -1.410 174.657 176.094 -0.045 0.000 1.090 120 V CA -1.405 60.880 62.300 -0.025 0.000 0.930 120 V CB 1.487 33.126 31.823 -0.305 0.000 1.014 120 V HN 0.816 nan 8.190 nan 0.000 0.425 121 F N 2.414 122.369 119.950 0.009 0.000 2.427 121 F HA 0.857 5.342 4.527 -0.070 0.000 0.346 121 F C 0.588 176.375 175.800 -0.022 0.000 1.120 121 F CA -0.335 57.695 58.000 0.050 0.000 1.033 121 F CB 2.125 41.110 39.000 -0.026 0.000 1.126 121 F HN 0.900 nan 8.300 nan 0.000 0.462 122 A N 5.372 128.278 122.820 0.144 0.000 2.545 122 A HA 0.745 5.023 4.320 -0.070 0.000 0.300 122 A C -1.063 176.626 177.584 0.175 0.000 1.252 122 A CA -0.335 51.789 52.037 0.144 0.000 0.753 122 A CB -0.045 19.017 19.000 0.103 0.000 1.144 122 A HN 0.633 nan 8.150 nan 0.000 0.457 123 I N 1.752 122.443 120.570 0.202 0.000 2.693 123 I HA 0.467 4.595 4.170 -0.070 0.000 0.303 123 I C 0.646 176.902 176.117 0.232 0.000 1.025 123 I CA 0.069 61.479 61.300 0.183 0.000 1.086 123 I CB 1.786 39.873 38.000 0.146 0.000 1.268 123 I HN 0.924 nan 8.210 nan 0.000 0.440 124 K N 2.933 123.429 120.400 0.160 0.000 1.779 124 K HA -0.273 4.005 4.320 -0.070 0.000 0.128 124 K C 0.938 177.616 176.600 0.130 0.000 1.288 124 K CA 1.748 58.116 56.287 0.136 0.000 0.398 124 K CB -0.899 31.689 32.500 0.145 0.000 0.609 124 K HN 0.661 nan 8.250 nan 0.000 0.874 125 K N 1.445 121.904 120.400 0.099 0.000 2.442 125 K HA -0.102 4.176 4.320 -0.070 0.000 0.198 125 K C 1.817 178.409 176.600 -0.014 0.000 1.042 125 K CA 1.807 58.087 56.287 -0.013 0.000 0.958 125 K CB -0.306 32.138 32.500 -0.093 0.000 0.766 125 K HN 0.530 nan 8.250 nan 0.000 0.474 126 Y N 2.078 122.487 120.300 0.181 0.000 2.571 126 Y HA -0.125 4.382 4.550 -0.071 0.000 0.294 126 Y C 2.320 178.376 175.900 0.260 0.000 1.141 126 Y CA 0.811 59.115 58.100 0.340 0.000 1.308 126 Y CB -0.264 38.327 38.460 0.218 0.000 1.002 126 Y HN -0.003 nan 8.280 nan 0.000 0.551 127 V N -2.727 117.320 119.914 0.221 0.000 2.720 127 V HA -0.193 3.884 4.120 -0.070 0.000 0.256 127 V C 2.219 178.348 176.094 0.058 0.000 1.082 127 V CA 1.432 63.807 62.300 0.126 0.000 1.101 127 V CB -1.319 30.546 31.823 0.070 0.000 0.693 127 V HN 0.285 nan 8.190 nan 0.000 0.479 128 A N -0.219 122.573 122.820 -0.046 0.000 2.125 128 A HA 0.045 4.323 4.320 -0.070 0.000 0.219 128 A C 1.828 179.263 177.584 -0.248 0.000 1.156 128 A CA 1.611 53.523 52.037 -0.208 0.000 0.671 128 A CB -0.866 17.903 19.000 -0.386 0.000 0.794 128 A HN 0.617 nan 8.150 nan 0.000 0.459 129 F N -0.911 119.058 119.950 0.032 0.000 2.743 129 F HA 0.188 4.674 4.527 -0.068 0.000 0.297 129 F C 1.751 177.613 175.800 0.104 0.000 1.131 129 F CA 0.109 58.147 58.000 0.064 0.000 1.426 129 F CB -0.091 38.960 39.000 0.085 0.000 1.116 129 F HN 0.095 nan 8.300 nan 0.000 0.583 130 L N 0.273 121.626 121.223 0.216 0.000 2.046 130 L HA -0.234 4.064 4.340 -0.070 0.000 0.208 130 L C 2.630 179.610 176.870 0.183 0.000 1.077 130 L CA 1.455 56.405 54.840 0.183 0.000 0.747 130 L CB -0.485 41.628 42.059 0.090 0.000 0.896 130 L HN 0.089 nan 8.230 nan 0.000 0.432 131 K N 0.290 120.756 120.400 0.110 0.000 2.009 131 K HA -0.259 4.019 4.320 -0.070 0.000 0.210 131 K C 2.177 178.840 176.600 0.105 0.000 1.049 131 K CA 1.751 58.081 56.287 0.071 0.000 0.929 131 K CB -0.201 32.318 32.500 0.032 0.000 0.714 131 K HN 0.081 nan 8.250 nan 0.000 0.440 132 L N 0.863 122.172 121.223 0.144 0.000 2.056 132 L HA -0.086 4.212 4.340 -0.070 0.000 0.207 132 L C 2.070 179.069 176.870 0.214 0.000 1.078 132 L CA 1.505 56.440 54.840 0.159 0.000 0.749 132 L CB -0.725 41.437 42.059 0.170 0.000 0.901 132 L HN 0.287 nan 8.230 nan 0.000 0.433 133 F N -0.314 119.721 119.950 0.141 0.000 2.075 133 F HA -0.239 4.245 4.527 -0.072 0.000 0.297 133 F C 2.055 177.946 175.800 0.153 0.000 1.113 133 F CA 2.049 60.160 58.000 0.184 0.000 1.218 133 F CB -0.343 38.751 39.000 0.157 0.000 0.984 133 F HN 0.042 nan 8.300 nan 0.000 0.472 134 L N 0.085 121.381 121.223 0.120 0.000 2.056 134 L HA -0.180 4.118 4.340 -0.070 0.000 0.207 134 L C 2.413 179.197 176.870 -0.142 0.000 1.078 134 L CA 1.642 56.378 54.840 -0.174 0.000 0.749 134 L CB -0.867 41.068 42.059 -0.206 0.000 0.901 134 L HN 0.183 nan 8.230 nan 0.000 0.433 135 E N -0.204 119.975 120.200 -0.035 0.000 2.085 135 E HA -0.229 4.078 4.350 -0.070 0.000 0.194 135 E C 2.171 178.771 176.600 -0.001 0.000 0.994 135 E CA 2.000 58.390 56.400 -0.016 0.000 0.801 135 E CB -0.153 29.558 29.700 0.018 0.000 0.743 135 E HN 0.618 nan 8.360 nan 0.000 0.453 136 T N -1.075 113.514 114.554 0.058 0.000 2.904 136 T HA 0.053 4.360 4.350 -0.070 0.000 0.267 136 T C 2.099 176.852 174.700 0.088 0.000 1.059 136 T CA 0.799 62.997 62.100 0.163 0.000 1.137 136 T CB -0.139 68.920 68.868 0.319 0.000 0.879 136 T HN 0.149 nan 8.240 nan 0.000 0.467 137 A N 2.124 124.880 122.820 -0.106 0.000 1.908 137 A HA -0.145 4.133 4.320 -0.070 0.000 0.218 137 A C 2.442 179.926 177.584 -0.168 0.000 1.181 137 A CA 1.622 53.379 52.037 -0.466 0.000 0.627 137 A CB -0.674 18.050 19.000 -0.460 0.000 0.818 137 A HN 0.449 nan 8.150 nan 0.000 0.445 138 E N 0.100 120.269 120.200 -0.052 0.000 2.118 138 E HA -0.179 4.129 4.350 -0.070 0.000 0.195 138 E C 1.902 178.442 176.600 -0.100 0.000 0.992 138 E CA 1.362 57.752 56.400 -0.017 0.000 0.804 138 E CB -0.245 29.448 29.700 -0.012 0.000 0.741 138 E HN 0.689 nan 8.360 nan 0.000 0.458 139 K N -0.893 119.403 120.400 -0.173 0.000 2.228 139 K HA -0.047 4.231 4.320 -0.070 0.000 0.202 139 K C 1.316 177.618 176.600 -0.497 0.000 1.051 139 K CA 0.890 56.963 56.287 -0.357 0.000 0.960 139 K CB 0.080 32.279 32.500 -0.502 0.000 0.743 139 K HN 0.259 nan 8.250 nan 0.000 0.458 140 H N -2.744 116.266 119.070 -0.099 0.000 3.643 140 H HA 0.129 4.644 4.556 -0.068 0.000 0.256 140 H C -0.754 174.405 175.328 -0.281 0.000 1.107 140 H CA -0.532 55.446 56.048 -0.117 0.000 1.175 140 H CB 0.675 30.441 29.762 0.006 0.000 1.519 140 H HN -0.061 nan 8.280 nan 0.000 0.565 141 F N 2.893 122.548 119.950 -0.491 0.000 2.350 141 F HA 0.244 4.729 4.527 -0.071 0.000 0.365 141 F C 0.080 175.661 175.800 -0.364 0.000 1.122 141 F CA -0.905 56.730 58.000 -0.608 0.000 1.139 141 F CB 0.462 38.860 39.000 -1.004 0.000 1.220 141 F HN 0.050 nan 8.300 nan 0.000 0.499 142 M N 4.758 123.855 119.600 -0.838 0.000 2.461 142 M HA -0.176 4.261 4.480 -0.070 0.000 0.203 142 M C -0.646 175.528 176.300 -0.210 0.000 0.428 142 M CA 0.317 55.235 55.300 -0.636 0.000 0.509 142 M CB -2.850 29.219 32.600 -0.885 0.000 1.851 142 M HN 0.165 nan 8.290 nan 0.000 0.834 143 V N 0.353 120.173 119.914 -0.158 0.000 2.585 143 V HA 0.431 4.509 4.120 -0.070 0.000 0.296 143 V C 1.685 177.736 176.094 -0.071 0.000 1.035 143 V CA 1.510 63.758 62.300 -0.087 0.000 1.084 143 V CB 0.893 32.675 31.823 -0.068 0.000 0.953 143 V HN 0.943 nan 8.190 nan 0.000 0.483 144 G N 3.752 112.474 108.800 -0.130 0.000 2.232 144 G HA2 -0.180 3.738 3.960 -0.070 0.000 0.226 144 G HA3 -0.180 3.738 3.960 -0.070 0.000 0.226 144 G C -0.034 174.612 174.900 -0.422 0.000 0.996 144 G CA 0.120 45.064 45.100 -0.259 0.000 0.626 144 G HN 0.784 nan 8.290 nan 0.000 0.509 145 H N 0.077 119.087 119.070 -0.101 0.000 2.595 145 H HA 0.732 5.246 4.556 -0.070 0.000 0.346 145 H C 0.638 175.912 175.328 -0.090 0.000 1.181 145 H CA -0.753 55.240 56.048 -0.091 0.000 1.242 145 H CB 0.698 30.374 29.762 -0.143 0.000 1.652 145 H HN 0.171 nan 8.280 nan 0.000 0.548 146 R N 1.041 121.583 120.500 0.069 0.000 2.401 146 R HA 0.310 4.608 4.340 -0.070 0.000 0.299 146 R C -0.992 175.306 176.300 -0.003 0.000 1.064 146 R CA -0.214 55.896 56.100 0.018 0.000 1.000 146 R CB 0.467 30.794 30.300 0.045 0.000 0.973 146 R HN 0.204 nan 8.270 nan 0.000 0.438 147 V N 2.899 122.770 119.914 -0.071 0.000 2.656 147 V HA 0.222 4.300 4.120 -0.070 0.000 0.307 147 V C -0.760 175.225 176.094 -0.182 0.000 1.051 147 V CA -0.792 61.427 62.300 -0.135 0.000 0.893 147 V CB 1.886 33.550 31.823 -0.263 0.000 0.999 147 V HN 0.777 nan 8.190 nan 0.000 0.426 148 H N 3.350 122.275 119.070 -0.241 0.000 2.708 148 H HA 0.546 5.060 4.556 -0.070 0.000 0.320 148 H C -1.428 173.626 175.328 -0.456 0.000 0.991 148 H CA -0.553 55.294 56.048 -0.334 0.000 1.243 148 H CB 0.900 30.518 29.762 -0.240 0.000 1.446 148 H HN 0.626 nan 8.280 nan 0.000 0.502 149 Y N 3.816 124.097 120.300 -0.031 0.000 2.299 149 Y HA 0.164 4.672 4.550 -0.071 0.000 0.326 149 Y C -0.654 175.092 175.900 -0.257 0.000 1.164 149 Y CA -0.313 57.753 58.100 -0.057 0.000 1.234 149 Y CB 0.752 39.209 38.460 -0.005 0.000 1.219 149 Y HN 0.569 nan 8.280 nan 0.000 0.497 150 Y N 1.495 121.911 120.300 0.194 0.000 2.338 150 Y HA 0.489 4.997 4.550 -0.071 0.000 0.328 150 Y C -0.762 175.003 175.900 -0.225 0.000 0.965 150 Y CA -1.062 56.983 58.100 -0.091 0.000 1.208 150 Y CB 1.321 39.761 38.460 -0.033 0.000 1.132 150 Y HN 0.229 nan 8.280 nan 0.000 0.469 151 V N 5.231 125.025 119.914 -0.200 0.000 2.328 151 V HA 0.292 4.370 4.120 -0.070 0.000 0.278 151 V C -0.598 175.256 176.094 -0.400 0.000 1.021 151 V CA -0.850 61.327 62.300 -0.204 0.000 0.838 151 V CB 0.312 32.074 31.823 -0.102 0.000 0.999 151 V HN 0.507 nan 8.190 nan 0.000 0.447 152 F N 3.431 123.207 119.950 -0.289 0.000 2.390 152 F HA 0.580 5.065 4.527 -0.070 0.000 0.361 152 F C 0.659 176.375 175.800 -0.140 0.000 1.124 152 F CA 0.103 57.909 58.000 -0.322 0.000 1.149 152 F CB 1.563 40.061 39.000 -0.836 0.000 1.160 152 F HN 0.442 nan 8.300 nan 0.000 0.501 153 T N 1.305 115.901 114.554 0.071 0.000 2.900 153 T HA 0.200 4.508 4.350 -0.070 0.000 0.303 153 T C 0.219 174.970 174.700 0.085 0.000 1.142 153 T CA -0.781 61.369 62.100 0.083 0.000 1.007 153 T CB 1.129 70.022 68.868 0.042 0.000 1.156 153 T HN 0.599 nan 8.240 nan 0.000 0.490 154 D N 1.942 122.396 120.400 0.090 0.000 2.349 154 D HA 0.034 4.632 4.640 -0.070 0.000 0.224 154 D C 0.346 176.676 176.300 0.050 0.000 1.029 154 D CA 0.443 54.485 54.000 0.071 0.000 0.879 154 D CB 0.178 41.023 40.800 0.075 0.000 0.906 154 D HN 0.584 nan 8.370 nan 0.000 0.528 155 Q N 0.141 119.968 119.800 0.045 0.000 3.230 155 Q HA 0.244 4.542 4.340 -0.070 0.000 0.303 155 Q C -2.126 173.885 176.000 0.018 0.000 0.884 155 Q CA -1.517 54.304 55.803 0.030 0.000 0.859 155 Q CB 1.945 30.703 28.738 0.033 0.000 1.432 155 Q HN -0.003 nan 8.270 nan 0.000 0.403 156 P HA -0.228 nan 4.420 nan 0.000 0.216 156 P C 0.960 178.257 177.300 -0.004 0.000 1.150 156 P CA 1.340 64.439 63.100 -0.003 0.000 0.843 156 P CB 0.301 31.998 31.700 -0.005 0.000 0.787 157 A N -0.622 122.198 122.820 -0.000 0.000 2.167 157 A HA 0.213 4.491 4.320 -0.070 0.000 0.214 157 A C 2.084 179.667 177.584 -0.003 0.000 1.151 157 A CA 1.219 53.254 52.037 -0.003 0.000 0.735 157 A CB -1.040 17.959 19.000 -0.001 0.000 0.802 157 A HN 0.210 nan 8.150 nan 0.000 0.467 158 A N -0.647 122.173 122.820 0.001 0.000 2.275 158 A HA 0.443 4.720 4.320 -0.070 0.000 0.212 158 A C 0.688 178.272 177.584 -0.001 0.000 1.201 158 A CA 0.005 52.042 52.037 0.000 0.000 0.843 158 A CB -0.192 18.812 19.000 0.006 0.000 0.873 158 A HN 0.185 nan 8.150 nan 0.000 0.492 159 V N 3.496 123.408 119.914 -0.003 0.000 2.585 159 V HA 0.148 4.226 4.120 -0.070 0.000 0.296 159 V C -1.710 174.377 176.094 -0.012 0.000 1.035 159 V CA -1.164 61.131 62.300 -0.007 0.000 1.084 159 V CB 0.547 32.359 31.823 -0.018 0.000 0.953 159 V HN 0.426 nan 8.190 nan 0.000 0.483 160 P HA 0.217 nan 4.420 nan 0.000 0.274 160 P C -0.685 176.602 177.300 -0.022 0.000 1.231 160 P CA -0.789 62.303 63.100 -0.013 0.000 0.790 160 P CB 0.702 32.398 31.700 -0.007 0.000 0.951 161 R N 2.193 122.681 120.500 -0.020 0.000 2.419 161 R HA 0.324 4.622 4.340 -0.070 0.000 0.305 161 R C -1.015 175.269 176.300 -0.026 0.000 1.242 161 R CA -0.373 55.713 56.100 -0.024 0.000 1.105 161 R CB -1.278 29.011 30.300 -0.018 0.000 1.116 161 R HN 0.197 nan 8.270 nan 0.000 0.523 162 V N 3.631 123.522 119.914 -0.038 0.000 2.532 162 V HA 0.360 4.438 4.120 -0.070 0.000 0.295 162 V C 0.231 176.304 176.094 -0.036 0.000 1.041 162 V CA -0.620 61.655 62.300 -0.042 0.000 0.926 162 V CB 2.005 33.785 31.823 -0.071 0.000 0.992 162 V HN 0.696 nan 8.190 nan 0.000 0.457 163 T N 6.448 120.987 114.554 -0.026 0.000 2.832 163 T HA 0.515 4.822 4.350 -0.070 0.000 0.296 163 T C -0.206 174.488 174.700 -0.010 0.000 0.968 163 T CA -0.062 62.028 62.100 -0.017 0.000 1.107 163 T CB 0.193 69.052 68.868 -0.015 0.000 0.916 163 T HN 0.327 nan 8.240 nan 0.000 0.517 164 L N 2.338 123.562 121.223 0.002 0.000 2.331 164 L HA 0.608 4.906 4.340 -0.070 0.000 0.275 164 L C 1.254 178.131 176.870 0.012 0.000 1.022 164 L CA -1.198 53.660 54.840 0.030 0.000 0.812 164 L CB 1.250 43.346 42.059 0.061 0.000 1.257 164 L HN 0.712 nan 8.230 nan 0.000 0.435 165 G N 0.293 109.101 108.800 0.013 0.000 2.664 165 G HA2 0.134 4.052 3.960 -0.070 0.000 0.242 165 G HA3 0.134 4.052 3.960 -0.070 0.000 0.242 165 G C 0.056 174.947 174.900 -0.015 0.000 1.225 165 G CA -0.212 44.883 45.100 -0.008 0.000 0.849 165 G HN 0.535 nan 8.290 nan 0.000 0.581 166 T N -0.913 113.626 114.554 -0.025 0.000 2.940 166 T HA 0.392 4.700 4.350 -0.070 0.000 0.309 166 T C 1.628 176.305 174.700 -0.038 0.000 1.056 166 T CA 1.791 63.873 62.100 -0.030 0.000 1.137 166 T CB 0.012 68.862 68.868 -0.029 0.000 0.976 166 T HN 2.048 nan 8.240 nan 0.000 0.547 167 G N 3.923 112.698 108.800 -0.042 0.000 2.176 167 G HA2 -0.205 3.713 3.960 -0.070 0.000 0.253 167 G HA3 -0.205 3.713 3.960 -0.070 0.000 0.253 167 G C 0.082 174.943 174.900 -0.065 0.000 0.979 167 G CA 0.220 45.291 45.100 -0.048 0.000 0.641 167 G HN 0.851 nan 8.290 nan 0.000 0.530 168 R N 0.205 120.667 120.500 -0.065 0.000 2.599 168 R HA 0.638 4.935 4.340 -0.070 0.000 0.295 168 R C -0.046 176.204 176.300 -0.084 0.000 0.963 168 R CA -0.581 55.471 56.100 -0.081 0.000 0.883 168 R CB 1.588 31.877 30.300 -0.018 0.000 1.171 168 R HN 0.565 nan 8.270 nan 0.000 0.450 169 Q N 2.681 122.378 119.800 -0.171 0.000 2.456 169 Q HA 0.641 4.939 4.340 -0.070 0.000 0.283 169 Q C -1.684 174.228 176.000 -0.145 0.000 1.084 169 Q CA -1.049 54.620 55.803 -0.223 0.000 0.801 169 Q CB 2.412 30.883 28.738 -0.446 0.000 1.434 169 Q HN 0.559 nan 8.270 nan 0.000 0.419 170 L N 1.287 122.468 121.223 -0.070 0.000 2.409 170 L HA 0.662 4.960 4.340 -0.070 0.000 0.272 170 L C -1.522 175.343 176.870 -0.008 0.000 0.980 170 L CA -0.349 54.520 54.840 0.048 0.000 0.826 170 L CB 2.481 44.586 42.059 0.077 0.000 1.268 170 L HN 0.838 nan 8.230 nan 0.000 0.407 171 S N 3.362 119.069 115.700 0.012 0.000 2.454 171 S HA 0.613 5.041 4.470 -0.070 0.000 0.306 171 S C -0.686 173.868 174.600 -0.077 0.000 1.100 171 S CA -0.558 57.645 58.200 0.004 0.000 1.087 171 S CB 1.921 65.177 63.200 0.092 0.000 1.019 171 S HN 0.381 nan 8.310 nan 0.000 0.480 172 V N 4.635 124.500 119.914 -0.082 0.000 2.370 172 V HA 0.431 4.509 4.120 -0.070 0.000 0.279 172 V C -0.828 175.174 176.094 -0.153 0.000 1.029 172 V CA -0.691 61.536 62.300 -0.123 0.000 0.870 172 V CB 1.041 32.822 31.823 -0.070 0.000 0.984 172 V HN 0.620 nan 8.190 nan 0.000 0.451 173 L N 4.352 125.416 121.223 -0.265 0.000 2.325 173 L HA 0.543 4.841 4.340 -0.070 0.000 0.281 173 L C 0.091 176.918 176.870 -0.070 0.000 1.004 173 L CA -0.283 54.431 54.840 -0.210 0.000 0.823 173 L CB 1.477 43.295 42.059 -0.403 0.000 1.236 173 L HN 0.738 nan 8.230 nan 0.000 0.415 174 E N 2.269 122.468 120.200 -0.002 0.000 2.301 174 E HA 0.516 4.824 4.350 -0.070 0.000 0.275 174 E C -0.608 176.047 176.600 0.092 0.000 1.030 174 E CA -0.448 55.975 56.400 0.038 0.000 0.852 174 E CB 1.785 31.500 29.700 0.025 0.000 1.060 174 E HN 0.457 nan 8.360 nan 0.000 0.401 197 E N 0.121 120.237 120.200 -0.141 0.000 2.279 197 E HA 0.295 4.603 4.350 -0.070 0.000 0.199 197 E C 2.213 178.767 176.600 -0.077 0.000 0.893 197 E CA 0.128 56.483 56.400 -0.074 0.000 0.978 197 E CB -0.113 29.589 29.700 0.003 0.000 0.964 197 E HN 0.511 nan 8.360 nan 0.000 0.486 198 R N 0.782 121.245 120.500 -0.063 0.000 2.249 198 R HA -0.112 4.186 4.340 -0.070 0.000 0.230 198 R C 2.297 178.563 176.300 -0.056 0.000 1.121 198 R CA 1.250 57.330 56.100 -0.032 0.000 0.997 198 R CB -0.118 30.167 30.300 -0.025 0.000 0.867 198 R HN 0.057 nan 8.270 nan 0.000 0.465 199 R N -0.092 120.313 120.500 -0.159 0.000 2.091 199 R HA -0.172 4.126 4.340 -0.070 0.000 0.238 199 R C 1.716 177.937 176.300 -0.132 0.000 1.136 199 R CA 1.797 57.784 56.100 -0.189 0.000 0.959 199 R CB -0.487 29.620 30.300 -0.322 0.000 0.856 199 R HN 0.228 nan 8.270 nan 0.000 0.437 200 F N 0.695 120.570 119.950 -0.125 0.000 2.171 200 F HA -0.154 4.332 4.527 -0.069 0.000 0.300 200 F C 2.212 177.976 175.800 -0.060 0.000 1.090 200 F CA 0.587 58.497 58.000 -0.149 0.000 1.293 200 F CB -0.089 38.799 39.000 -0.186 0.000 1.013 200 F HN 0.027 nan 8.300 nan 0.000 0.486 201 L N -0.312 120.999 121.223 0.147 0.000 2.141 201 L HA -0.182 4.116 4.340 -0.070 0.000 0.209 201 L C 2.470 179.377 176.870 0.061 0.000 1.094 201 L CA 1.453 56.340 54.840 0.078 0.000 0.763 201 L CB -0.457 41.630 42.059 0.047 0.000 0.908 201 L HN 0.162 nan 8.230 nan 0.000 0.437 202 S N -2.076 113.661 115.700 0.061 0.000 2.528 202 S HA 0.017 4.445 4.470 -0.070 0.000 0.219 202 S C 1.464 176.119 174.600 0.091 0.000 0.985 202 S CA 0.065 58.301 58.200 0.059 0.000 0.914 202 S CB 0.059 63.285 63.200 0.042 0.000 0.776 202 S HN 0.453 nan 8.310 nan 0.000 0.526 203 E N 0.772 121.052 120.200 0.132 0.000 2.290 203 E HA 0.199 4.507 4.350 -0.070 0.000 0.197 203 E C 0.497 177.227 176.600 0.217 0.000 0.948 203 E CA 0.456 56.973 56.400 0.195 0.000 0.895 203 E CB 1.132 30.993 29.700 0.268 0.000 0.865 203 E HN 0.550 nan 8.360 nan 0.000 0.486 204 V N -1.722 118.307 119.914 0.192 0.000 3.102 204 V HA 0.341 4.419 4.120 -0.070 0.000 0.312 204 V C -0.192 175.944 176.094 0.070 0.000 1.135 204 V CA -0.829 61.573 62.300 0.171 0.000 1.022 204 V CB 2.191 34.154 31.823 0.233 0.000 1.056 204 V HN -0.205 nan 8.190 nan 0.000 0.436 205 D N -0.314 120.111 120.400 0.041 0.000 2.262 205 D HA 0.170 4.768 4.640 -0.070 0.000 0.212 205 D C -0.344 175.713 176.300 -0.405 0.000 0.964 205 D CA 1.716 55.613 54.000 -0.172 0.000 0.875 205 D CB 0.282 40.995 40.800 -0.144 0.000 0.996 205 D HN 0.657 nan 8.370 nan 0.000 0.497 206 Y N -0.263 120.073 120.300 0.061 0.000 2.499 206 Y HA 0.505 5.013 4.550 -0.070 0.000 0.347 206 Y C -0.195 175.714 175.900 0.016 0.000 0.987 206 Y CA -0.844 57.285 58.100 0.048 0.000 1.044 206 Y CB 2.223 40.722 38.460 0.066 0.000 1.245 206 Y HN -0.332 nan 8.280 nan 0.000 0.461 207 L N 3.092 124.394 121.223 0.131 0.000 2.362 207 L HA 0.713 5.011 4.340 -0.070 0.000 0.275 207 L C -1.236 175.646 176.870 0.019 0.000 0.998 207 L CA -1.043 53.779 54.840 -0.030 0.000 0.820 207 L CB 1.825 43.721 42.059 -0.271 0.000 1.270 207 L HN 0.359 nan 8.230 nan 0.000 0.415 208 V N 1.912 121.854 119.914 0.047 0.000 2.448 208 V HA 0.368 4.446 4.120 -0.070 0.000 0.295 208 V C -0.598 175.409 176.094 -0.145 0.000 1.025 208 V CA -0.560 61.784 62.300 0.074 0.000 0.859 208 V CB 1.795 33.804 31.823 0.310 0.000 0.988 208 V HN 0.816 nan 8.190 nan 0.000 0.431 209 C N 5.602 124.669 119.300 -0.388 0.000 2.293 209 C HA 0.773 5.191 4.460 -0.070 0.000 0.323 209 C C 0.131 174.886 174.990 -0.393 0.000 1.240 209 C CA -0.819 57.893 59.018 -0.509 0.000 1.497 209 C CB 0.238 27.322 27.740 -1.092 0.000 2.171 209 C HN 0.779 nan 8.230 nan 0.000 0.465 210 V N -0.089 119.714 119.914 -0.185 0.000 3.040 210 V HA 0.695 4.773 4.120 -0.070 0.000 0.312 210 V C -0.838 175.234 176.094 -0.037 0.000 1.115 210 V CA -0.511 61.730 62.300 -0.098 0.000 0.998 210 V CB 1.757 33.486 31.823 -0.156 0.000 1.042 210 V HN 0.571 nan 8.190 nan 0.000 0.433 211 D N 1.076 121.471 120.400 -0.009 0.000 2.341 211 D HA 0.299 4.897 4.640 -0.070 0.000 0.245 211 D C 0.629 176.815 176.300 -0.191 0.000 1.106 211 D CA 0.143 54.084 54.000 -0.099 0.000 0.905 211 D CB 2.053 42.789 40.800 -0.106 0.000 1.202 211 D HN 0.507 nan 8.370 nan 0.000 0.426 212 V N 1.521 121.258 119.914 -0.295 0.000 3.235 212 V HA -0.072 4.006 4.120 -0.070 0.000 0.259 212 V C 0.300 176.263 176.094 -0.218 0.000 1.133 212 V CA 0.577 62.610 62.300 -0.446 0.000 1.128 212 V CB -0.177 31.464 31.823 -0.304 0.000 0.757 212 V HN 0.522 nan 8.190 nan 0.000 0.469 213 D N 1.772 121.958 120.400 -0.357 0.000 2.994 213 D HA 0.145 4.743 4.640 -0.070 0.000 0.240 213 D C 0.293 176.363 176.300 -0.384 0.000 1.195 213 D CA 0.458 54.000 54.000 -0.762 0.000 0.957 213 D CB -0.245 39.794 40.800 -1.269 0.000 1.105 213 D HN 0.571 nan 8.370 nan 0.000 0.477 214 T N -2.595 111.871 114.554 -0.147 0.000 2.787 214 T HA 0.646 4.954 4.350 -0.070 0.000 0.297 214 T C -0.905 173.778 174.700 -0.029 0.000 1.221 214 T CA -1.077 60.858 62.100 -0.275 0.000 1.006 214 T CB 2.625 71.096 68.868 -0.662 0.000 1.328 214 T HN 0.332 nan 8.240 nan 0.000 0.509 215 E N 0.251 120.328 120.200 -0.205 0.000 2.392 215 E HA 0.587 4.895 4.350 -0.070 0.000 0.279 215 E C -1.736 174.856 176.600 -0.013 0.000 0.964 215 E CA -1.124 55.287 56.400 0.017 0.000 0.777 215 E CB 1.258 31.006 29.700 0.080 0.000 1.249 215 E HN 0.463 nan 8.360 nan 0.000 0.449 216 F N 1.173 121.272 119.950 0.248 0.000 2.412 216 F HA 0.399 4.885 4.527 -0.068 0.000 0.348 216 F C 1.582 177.393 175.800 0.019 0.000 1.102 216 F CA -0.350 57.791 58.000 0.235 0.000 1.196 216 F CB 1.185 40.303 39.000 0.197 0.000 1.144 216 F HN 0.432 nan 8.300 nan 0.000 0.541 217 R N 0.227 120.687 120.500 -0.066 0.000 2.419 217 R HA 0.177 4.475 4.340 -0.070 0.000 0.235 217 R C -0.576 175.345 176.300 -0.631 0.000 0.899 217 R CA 0.025 55.979 56.100 -0.244 0.000 1.048 217 R CB 0.578 30.807 30.300 -0.118 0.000 1.182 217 R HN 0.573 nan 8.270 nan 0.000 0.544 218 D N -0.969 118.997 120.400 -0.725 0.000 2.665 218 D HA 0.026 4.624 4.640 -0.070 0.000 0.287 218 D C -1.462 174.780 176.300 -0.096 0.000 1.266 218 D CA -0.793 52.965 54.000 -0.403 0.000 0.830 218 D CB 0.971 41.699 40.800 -0.119 0.000 1.356 218 D HN -0.023 nan 8.370 nan 0.000 0.437 219 H N -0.076 119.034 119.070 0.066 0.000 3.125 219 H HA 0.336 4.849 4.556 -0.071 0.000 0.310 219 H C -0.830 174.563 175.328 0.108 0.000 0.980 219 H CA 0.781 56.912 56.048 0.137 0.000 1.422 219 H CB 0.262 30.104 29.762 0.133 0.000 1.432 219 H HN -0.066 nan 8.280 nan 0.000 0.577 220 V N 6.294 126.051 119.914 -0.262 0.000 2.380 220 V HA 0.519 4.597 4.120 -0.070 0.000 0.286 220 V C 0.683 176.443 176.094 -0.556 0.000 1.015 220 V CA 0.233 62.481 62.300 -0.086 0.000 0.834 220 V CB 1.217 33.270 31.823 0.383 0.000 1.009 220 V HN 1.045 nan 8.190 nan 0.000 0.428 221 G N 2.204 110.642 108.800 -0.602 0.000 3.243 221 G HA2 0.509 4.427 3.960 -0.070 0.000 0.248 221 G HA3 0.509 4.427 3.960 -0.070 0.000 0.248 221 G C 0.904 175.450 174.900 -0.590 0.000 1.267 221 G CA 0.228 44.946 45.100 -0.637 0.000 0.906 221 G HN 0.810 nan 8.290 nan 0.000 0.592 222 V N -0.449 119.083 119.914 -0.638 0.000 2.867 222 V HA -0.049 4.029 4.120 -0.070 0.000 0.260 222 V C 2.274 177.833 176.094 -0.891 0.000 1.099 222 V CA 2.376 64.082 62.300 -0.991 0.000 1.122 222 V CB -0.606 30.441 31.823 -1.294 0.000 0.708 222 V HN 0.737 nan 8.190 nan 0.000 0.490 223 E N 2.847 122.656 120.200 -0.652 0.000 2.333 223 E HA -0.272 4.036 4.350 -0.070 0.000 0.200 223 E C 1.971 178.143 176.600 -0.713 0.000 1.010 223 E CA 2.272 58.237 56.400 -0.724 0.000 0.841 223 E CB -0.801 28.130 29.700 -1.282 0.000 0.757 223 E HN 0.904 nan 8.360 nan 0.000 0.508 224 I N -1.714 118.384 120.570 -0.786 0.000 3.226 224 I HA 0.137 4.265 4.170 -0.070 0.000 0.277 224 I C 0.939 176.542 176.117 -0.858 0.000 1.243 224 I CA -0.222 60.498 61.300 -0.967 0.000 1.459 224 I CB -0.082 37.222 38.000 -1.160 0.000 1.093 224 I HN -0.158 nan 8.210 nan 0.000 0.453 225 L N 2.011 122.766 121.223 -0.779 0.000 2.380 225 L HA 0.419 4.717 4.340 -0.070 0.000 0.273 225 L C 0.232 176.911 176.870 -0.318 0.000 1.138 225 L CA 0.383 54.767 54.840 -0.760 0.000 0.832 225 L CB 0.946 42.183 42.059 -1.370 0.000 1.124 225 L HN 0.252 nan 8.230 nan 0.000 0.454 226 T N 1.907 116.436 114.554 -0.043 0.000 2.726 226 T HA 0.199 4.507 4.350 -0.070 0.000 0.314 226 T C -2.371 172.560 174.700 0.386 0.000 1.836 226 T CA -0.668 61.563 62.100 0.218 0.000 0.999 226 T CB 1.365 70.315 68.868 0.137 0.000 1.800 226 T HN 0.195 nan 8.240 nan 0.000 0.507 227 P HA 0.118 nan 4.420 nan 0.000 0.216 227 P C -0.247 177.174 177.300 0.201 0.000 1.150 227 P CA 0.800 64.046 63.100 0.243 0.000 0.843 227 P CB 0.166 31.963 31.700 0.162 0.000 0.787 228 L N -1.364 119.977 121.223 0.196 0.000 2.614 228 L HA 0.463 4.761 4.340 -0.070 0.000 0.264 228 L C -1.569 175.400 176.870 0.166 0.000 0.940 228 L CA -1.219 53.691 54.840 0.117 0.000 0.903 228 L CB 0.862 42.971 42.059 0.084 0.000 1.306 228 L HN -0.149 nan 8.230 nan 0.000 0.410 229 F N 2.381 122.355 119.950 0.040 0.000 2.576 229 F HA 1.033 5.516 4.527 -0.073 0.000 0.313 229 F C 0.050 175.831 175.800 -0.031 0.000 1.078 229 F CA -0.488 57.498 58.000 -0.024 0.000 0.921 229 F CB 1.704 40.637 39.000 -0.110 0.000 1.232 229 F HN 0.623 nan 8.300 nan 0.000 0.459 230 G N 0.298 109.170 108.800 0.120 0.000 2.600 230 G HA2 0.620 4.538 3.960 -0.070 0.000 0.303 230 G HA3 0.620 4.538 3.960 -0.070 0.000 0.303 230 G C -1.752 173.298 174.900 0.249 0.000 1.253 230 G CA -1.105 44.036 45.100 0.068 0.000 0.974 230 G HN 0.759 nan 8.290 nan 0.000 0.483 231 T N 0.918 115.627 114.554 0.259 0.000 2.841 231 T HA 0.408 4.716 4.350 -0.070 0.000 0.283 231 T C 0.128 174.926 174.700 0.164 0.000 1.000 231 T CA -0.335 61.820 62.100 0.091 0.000 0.977 231 T CB 1.304 70.168 68.868 -0.006 0.000 0.979 231 T HN 0.329 nan 8.240 nan 0.000 0.446 232 L N 3.518 124.757 121.223 0.027 0.000 2.500 232 L HA 0.174 4.472 4.340 -0.070 0.000 0.272 232 L C 0.872 177.872 176.870 0.216 0.000 1.149 232 L CA -0.355 54.519 54.840 0.058 0.000 0.897 232 L CB -0.158 41.886 42.059 -0.024 0.000 1.178 232 L HN 0.716 nan 8.230 nan 0.000 0.473 233 H N 6.485 125.681 119.070 0.209 0.000 3.004 233 H HA 0.023 4.538 4.556 -0.068 0.000 0.316 233 H C -1.378 174.154 175.328 0.341 0.000 1.014 233 H CA -1.070 55.155 56.048 0.294 0.000 1.454 233 H CB 1.093 31.132 29.762 0.461 0.000 1.472 233 H HN 0.367 nan 8.280 nan 0.000 0.571 234 P HA -0.112 nan 4.420 nan 0.000 0.222 234 P C 0.714 178.213 177.300 0.331 0.000 1.147 234 P CA 0.937 64.219 63.100 0.303 0.000 0.790 234 P CB 0.431 31.945 31.700 -0.310 0.000 0.780 235 S N -1.676 114.227 115.700 0.338 0.000 2.558 235 S HA 0.156 4.584 4.470 -0.070 0.000 0.217 235 S C 0.853 175.132 174.600 -0.533 0.000 0.975 235 S CA 0.386 58.462 58.200 -0.205 0.000 0.912 235 S CB -0.503 62.420 63.200 -0.462 0.000 0.776 235 S HN 0.146 nan 8.310 nan 0.000 0.526 236 F N -0.506 119.518 119.950 0.123 0.000 2.798 236 F HA 0.242 4.731 4.527 -0.063 0.000 0.328 236 F C 1.327 177.250 175.800 0.205 0.000 1.098 236 F CA -1.060 56.977 58.000 0.062 0.000 1.172 236 F CB -0.150 38.790 39.000 -0.099 0.000 1.072 236 F HN 0.250 nan 8.300 nan 0.000 0.555 237 Y N -0.923 119.597 120.300 0.366 0.000 2.333 237 Y HA 0.142 4.703 4.550 0.019 0.000 0.290 237 Y C 1.868 177.989 175.900 0.369 0.000 1.144 237 Y CA 1.215 59.542 58.100 0.377 0.000 1.228 237 Y CB -1.116 37.557 38.460 0.354 0.000 0.985 237 Y HN -0.022 nan 8.280 nan 0.000 0.542 238 G N -0.044 108.575 108.800 -0.302 0.000 3.189 238 G HA2 0.162 4.080 3.960 -0.070 0.000 0.225 238 G HA3 0.162 4.080 3.960 -0.070 0.000 0.225 238 G C -0.082 174.817 174.900 -0.003 0.000 1.159 238 G CA -0.136 44.893 45.100 -0.118 0.000 0.763 238 G HN 0.274 nan 8.290 nan 0.000 0.549 239 S N 0.480 116.243 115.700 0.106 0.000 2.610 239 S HA 0.489 4.917 4.470 -0.070 0.000 0.273 239 S C 0.704 175.261 174.600 -0.071 0.000 1.274 239 S CA -0.513 57.728 58.200 0.069 0.000 1.023 239 S CB 1.472 64.812 63.200 0.233 0.000 0.962 239 S HN 0.503 nan 8.310 nan 0.000 0.523 240 S N 1.554 117.128 115.700 -0.209 0.000 2.614 240 S HA 0.207 4.635 4.470 -0.070 0.000 0.265 240 S C 1.254 175.341 174.600 -0.855 0.000 1.303 240 S CA -0.739 57.237 58.200 -0.373 0.000 1.000 240 S CB 0.511 63.575 63.200 -0.227 0.000 0.935 240 S HN 0.815 nan 8.310 nan 0.000 0.551 241 R N 0.612 120.572 120.500 -0.900 0.000 2.120 241 R HA -0.094 4.204 4.340 -0.070 0.000 0.234 241 R C 1.226 177.111 176.300 -0.691 0.000 1.123 241 R CA 1.657 57.031 56.100 -1.210 0.000 0.975 241 R CB -0.716 29.303 30.300 -0.467 0.000 0.866 241 R HN 0.648 nan 8.270 nan 0.000 0.446 242 E N 1.412 121.381 120.200 -0.385 0.000 2.204 242 E HA -0.096 4.212 4.350 -0.070 0.000 0.195 242 E C 1.919 178.410 176.600 -0.182 0.000 0.990 242 E CA 1.578 57.856 56.400 -0.203 0.000 0.821 242 E CB -0.150 29.475 29.700 -0.125 0.000 0.750 242 E HN 0.569 nan 8.360 nan 0.000 0.477 243 A N 0.222 122.902 122.820 -0.232 0.000 2.123 243 A HA 0.080 4.358 4.320 -0.070 0.000 0.214 243 A C 0.498 178.086 177.584 0.007 0.000 1.152 243 A CA -0.252 51.738 52.037 -0.078 0.000 0.728 243 A CB -0.407 18.573 19.000 -0.033 0.000 0.814 243 A HN 0.178 nan 8.150 nan 0.000 0.464 244 F N 1.283 121.052 119.950 -0.301 0.000 2.629 244 F HA 0.010 4.490 4.527 -0.079 0.000 0.377 244 F C 1.607 176.980 175.800 -0.711 0.000 1.101 244 F CA 0.410 57.960 58.000 -0.750 0.000 1.301 244 F CB 0.667 39.011 39.000 -1.094 0.000 1.062 244 F HN 0.184 nan 8.300 nan 0.000 0.583 245 T N 1.278 115.308 114.554 -0.873 0.000 3.535 245 T HA 0.155 4.463 4.350 -0.070 0.000 0.238 245 T C -0.041 174.712 174.700 0.088 0.000 0.909 245 T CA -0.363 61.540 62.100 -0.328 0.000 0.928 245 T CB -1.219 67.495 68.868 -0.257 0.000 1.134 245 T HN 0.358 nan 8.240 nan 0.000 0.627 246 Y N 0.976 121.363 120.300 0.144 0.000 2.511 246 Y HA 0.172 4.691 4.550 -0.052 0.000 0.347 246 Y C 1.177 177.157 175.900 0.134 0.000 1.257 246 Y CA -1.216 57.003 58.100 0.198 0.000 1.469 246 Y CB 0.430 38.975 38.460 0.142 0.000 1.353 246 Y HN 0.254 nan 8.280 nan 0.000 0.617 247 E N 1.596 121.958 120.200 0.270 0.000 2.366 247 E HA 0.010 4.318 4.350 -0.070 0.000 0.266 247 E C -0.058 176.676 176.600 0.225 0.000 1.015 247 E CA -0.006 56.487 56.400 0.155 0.000 0.906 247 E CB 0.553 30.278 29.700 0.042 0.000 0.979 247 E HN 0.401 nan 8.360 nan 0.000 0.443 248 R N 3.587 124.222 120.500 0.226 0.000 2.476 248 R HA 0.210 4.508 4.340 -0.070 0.000 0.276 248 R C -0.118 176.354 176.300 0.287 0.000 0.941 248 R CA -0.047 56.239 56.100 0.310 0.000 1.088 248 R CB 0.140 30.557 30.300 0.195 0.000 1.216 248 R HN 0.411 nan 8.270 nan 0.000 0.533 249 R N 1.358 121.940 120.500 0.137 0.000 2.221 249 R HA 0.206 4.503 4.340 -0.070 0.000 0.327 249 R C -1.719 174.416 176.300 -0.276 0.000 1.033 249 R CA -1.688 54.375 56.100 -0.062 0.000 0.887 249 R CB 0.873 31.145 30.300 -0.046 0.000 1.057 249 R HN -0.193 nan 8.270 nan 0.000 0.455 250 P HA -0.156 nan 4.420 nan 0.000 0.221 250 P C 0.421 177.508 177.300 -0.356 0.000 1.145 250 P CA 1.014 63.527 63.100 -0.978 0.000 0.795 250 P CB 0.362 31.572 31.700 -0.816 0.000 0.775 251 Q N -1.003 118.673 119.800 -0.206 0.000 2.369 251 Q HA 0.009 4.307 4.340 -0.070 0.000 0.206 251 Q C 0.951 176.928 176.000 -0.039 0.000 0.963 251 Q CA 0.587 56.331 55.803 -0.098 0.000 0.894 251 Q CB -0.492 28.203 28.738 -0.071 0.000 0.965 251 Q HN 0.124 nan 8.270 nan 0.000 0.475 252 S N -0.344 115.345 115.700 -0.019 0.000 2.508 252 S HA 0.105 4.533 4.470 -0.070 0.000 0.284 252 S C 0.801 175.448 174.600 0.078 0.000 1.192 252 S CA -0.708 57.516 58.200 0.040 0.000 1.070 252 S CB 0.902 64.123 63.200 0.035 0.000 1.004 252 S HN 0.048 nan 8.310 nan 0.000 0.493 253 Q N 3.030 122.893 119.800 0.105 0.000 2.297 253 Q HA -0.051 4.247 4.340 -0.070 0.000 0.208 253 Q C 1.910 177.960 176.000 0.084 0.000 0.981 253 Q CA 1.559 57.434 55.803 0.119 0.000 0.876 253 Q CB -0.747 28.087 28.738 0.160 0.000 0.921 253 Q HN 0.821 nan 8.270 nan 0.000 0.446 254 A N -0.208 122.592 122.820 -0.034 0.000 2.238 254 A HA -0.049 4.229 4.320 -0.070 0.000 0.208 254 A C 0.400 177.947 177.584 -0.062 0.000 1.177 254 A CA -0.429 51.488 52.037 -0.200 0.000 0.804 254 A CB -0.581 18.039 19.000 -0.634 0.000 0.823 254 A HN 0.299 nan 8.150 nan 0.000 0.482 255 Y N 0.824 121.070 120.300 -0.090 0.000 2.721 255 Y HA 0.303 4.812 4.550 -0.069 0.000 0.329 255 Y C -0.345 175.513 175.900 -0.071 0.000 1.211 255 Y CA -0.184 57.883 58.100 -0.054 0.000 1.512 255 Y CB -0.077 38.366 38.460 -0.029 0.000 1.249 255 Y HN 0.205 nan 8.280 nan 0.000 0.549 256 I N 9.609 129.865 120.570 -0.524 0.000 2.447 256 I HA 0.324 4.452 4.170 -0.070 0.000 0.287 256 I C -2.252 173.506 176.117 -0.599 0.000 1.023 256 I CA -2.303 58.623 61.300 -0.623 0.000 1.083 256 I CB 2.042 39.737 38.000 -0.508 0.000 1.245 256 I HN 0.519 nan 8.210 nan 0.000 0.434 257 P HA 0.143 nan 4.420 nan 0.000 0.274 257 P C 0.042 177.325 177.300 -0.029 0.000 1.256 257 P CA -0.447 62.500 63.100 -0.254 0.000 0.795 257 P CB 0.956 32.571 31.700 -0.142 0.000 1.038 258 K N 0.638 121.057 120.400 0.031 0.000 2.362 258 K HA -0.101 4.177 4.320 -0.070 0.000 0.200 258 K C 0.782 177.387 176.600 0.009 0.000 1.046 258 K CA 1.341 57.647 56.287 0.032 0.000 0.952 258 K CB -0.532 31.981 32.500 0.022 0.000 0.753 258 K HN 0.585 nan 8.250 nan 0.000 0.466 259 D N 0.042 120.445 120.400 0.004 0.000 2.342 259 D HA 0.032 4.630 4.640 -0.070 0.000 0.221 259 D C 0.060 176.361 176.300 0.002 0.000 1.101 259 D CA -0.011 53.987 54.000 -0.003 0.000 0.837 259 D CB 0.057 40.854 40.800 -0.004 0.000 0.938 259 D HN 0.086 nan 8.370 nan 0.000 0.508 260 E N -0.398 119.813 120.200 0.018 0.000 2.281 260 E HA 0.645 4.953 4.350 -0.070 0.000 0.262 260 E C -0.315 176.380 176.600 0.159 0.000 0.933 260 E CA -1.164 55.252 56.400 0.026 0.000 0.809 260 E CB 2.117 31.781 29.700 -0.060 0.000 1.242 260 E HN 0.191 nan 8.360 nan 0.000 0.418 261 G N 1.548 110.437 108.800 0.150 0.000 2.764 261 G HA2 -0.093 3.825 3.960 -0.070 0.000 0.678 261 G HA3 -0.093 3.825 3.960 -0.070 0.000 0.678 261 G C -0.542 174.509 174.900 0.252 0.000 1.341 261 G CA -0.686 44.615 45.100 0.334 0.000 0.836 261 G HN 0.514 nan 8.290 nan 0.000 0.632 262 D N 0.202 120.715 120.400 0.188 0.000 2.414 262 D HA 0.265 4.863 4.640 -0.070 0.000 0.237 262 D C 0.734 176.807 176.300 -0.377 0.000 0.975 262 D CA 1.350 55.261 54.000 -0.148 0.000 0.917 262 D CB 0.292 41.074 40.800 -0.029 0.000 1.061 262 D HN 0.348 nan 8.370 nan 0.000 0.480 263 F N -1.376 118.682 119.950 0.180 0.000 2.664 263 F HA 0.332 4.809 4.527 -0.083 0.000 0.317 263 F C -0.952 174.390 175.800 -0.762 0.000 1.108 263 F CA -1.356 56.497 58.000 -0.244 0.000 0.957 263 F CB 1.591 40.292 39.000 -0.498 0.000 1.365 263 F HN -0.303 nan 8.300 nan 0.000 0.475 264 Y N 1.831 121.518 120.300 -1.022 0.000 2.417 264 Y HA 0.481 4.993 4.550 -0.063 0.000 0.336 264 Y C -1.252 174.429 175.900 -0.365 0.000 0.961 264 Y CA -1.098 56.482 58.100 -0.867 0.000 1.215 264 Y CB 0.208 37.850 38.460 -1.363 0.000 1.120 264 Y HN 0.379 nan 8.280 nan 0.000 0.499 265 Y N 5.391 125.471 120.300 -0.367 0.000 2.299 265 Y HA 0.266 4.782 4.550 -0.057 0.000 0.326 265 Y C 0.514 176.302 175.900 -0.186 0.000 1.164 265 Y CA -0.897 57.117 58.100 -0.144 0.000 1.234 265 Y CB 0.744 39.156 38.460 -0.080 0.000 1.219 265 Y HN 0.450 nan 8.280 nan 0.000 0.497 266 M N 2.163 121.884 119.600 0.202 0.000 2.233 266 M HA 0.166 4.604 4.480 -0.070 0.000 0.350 266 M C 1.253 177.666 176.300 0.189 0.000 1.176 266 M CA -0.252 55.164 55.300 0.193 0.000 1.150 266 M CB 1.055 33.718 32.600 0.106 0.000 1.530 266 M HN 0.956 nan 8.290 nan 0.000 0.459 267 G N 2.833 111.729 108.800 0.161 0.000 2.471 267 G HA2 -0.024 3.894 3.960 -0.070 0.000 0.219 267 G HA3 -0.024 3.894 3.960 -0.070 0.000 0.219 267 G C 0.990 176.077 174.900 0.312 0.000 1.125 267 G CA 0.761 45.972 45.100 0.185 0.000 0.775 267 G HN 0.824 nan 8.290 nan 0.000 0.548 268 A N -0.737 122.229 122.820 0.244 0.000 2.235 268 A HA 0.510 4.788 4.320 -0.070 0.000 0.208 268 A C 0.326 178.107 177.584 0.328 0.000 1.172 268 A CA -0.002 52.163 52.037 0.214 0.000 0.786 268 A CB -0.235 18.826 19.000 0.100 0.000 0.804 268 A HN 0.435 nan 8.150 nan 0.000 0.479 269 F N 0.380 120.468 119.950 0.230 0.000 3.395 269 F HA 0.454 4.939 4.527 -0.069 0.000 0.382 269 F C -1.318 174.629 175.800 0.245 0.000 1.264 269 F CA -1.527 56.601 58.000 0.213 0.000 1.277 269 F CB 0.752 39.938 39.000 0.309 0.000 1.780 269 F HN 0.181 nan 8.300 nan 0.000 0.691 270 F N 2.922 123.094 119.950 0.371 0.000 2.664 270 F HA 1.041 5.525 4.527 -0.072 0.000 0.317 270 F C -0.436 175.012 175.800 -0.587 0.000 1.108 270 F CA -0.724 57.149 58.000 -0.211 0.000 0.957 270 F CB 1.635 40.489 39.000 -0.242 0.000 1.365 270 F HN 0.486 nan 8.300 nan 0.000 0.475 271 G N -0.968 107.038 108.800 -1.322 0.000 2.341 271 G HA2 0.687 4.605 3.960 -0.070 0.000 0.299 271 G HA3 0.687 4.605 3.960 -0.070 0.000 0.299 271 G C -0.931 173.540 174.900 -0.715 0.000 1.274 271 G CA -0.077 44.442 45.100 -0.969 0.000 0.853 271 G HN 2.059 nan 8.290 nan 0.000 0.493 272 G N -1.305 107.453 108.800 -0.069 0.000 2.345 272 G HA2 0.598 4.516 3.960 -0.070 0.000 0.285 272 G HA3 0.598 4.516 3.960 -0.070 0.000 0.285 272 G C 0.104 175.191 174.900 0.311 0.000 1.297 272 G CA 0.811 46.032 45.100 0.202 0.000 0.875 272 G HN 2.161 nan 8.290 nan 0.000 0.506 273 S N -0.719 115.127 115.700 0.243 0.000 2.569 273 S HA 0.297 4.725 4.470 -0.070 0.000 0.274 273 S C 1.684 176.262 174.600 -0.037 0.000 1.353 273 S CA 0.323 58.511 58.200 -0.021 0.000 1.023 273 S CB 1.359 64.509 63.200 -0.082 0.000 0.876 273 S HN 1.454 nan 8.310 nan 0.000 0.540 274 V N 2.110 121.968 119.914 -0.093 0.000 2.282 274 V HA -0.246 3.831 4.120 -0.070 0.000 0.249 274 V C 2.931 178.998 176.094 -0.045 0.000 1.057 274 V CA 2.460 64.716 62.300 -0.073 0.000 1.032 274 V CB -1.325 30.472 31.823 -0.044 0.000 0.645 274 V HN 1.038 nan 8.190 nan 0.000 0.447 275 Q N -0.435 119.343 119.800 -0.036 0.000 2.084 275 Q HA -0.229 4.069 4.340 -0.070 0.000 0.202 275 Q C 2.205 178.192 176.000 -0.021 0.000 0.978 275 Q CA 1.706 57.497 55.803 -0.020 0.000 0.844 275 Q CB -0.058 28.671 28.738 -0.014 0.000 0.898 275 Q HN 0.621 nan 8.270 nan 0.000 0.426 276 E N -0.124 120.069 120.200 -0.012 0.000 2.152 276 E HA -0.093 4.215 4.350 -0.070 0.000 0.192 276 E C 2.163 178.731 176.600 -0.053 0.000 0.983 276 E CA 0.838 57.234 56.400 -0.007 0.000 0.818 276 E CB 0.013 29.733 29.700 0.033 0.000 0.758 276 E HN 0.252 nan 8.360 nan 0.000 0.467 277 V N 1.673 121.557 119.914 -0.050 0.000 2.427 277 V HA -0.249 3.829 4.120 -0.070 0.000 0.248 277 V C 2.372 178.409 176.094 -0.094 0.000 1.051 277 V CA 1.631 63.895 62.300 -0.060 0.000 1.048 277 V CB -0.452 31.337 31.823 -0.056 0.000 0.666 277 V HN 0.247 nan 8.190 nan 0.000 0.456 278 Q N -0.452 119.304 119.800 -0.074 0.000 2.119 278 Q HA -0.175 4.123 4.340 -0.070 0.000 0.201 278 Q C 2.490 178.427 176.000 -0.105 0.000 0.972 278 Q CA 1.316 57.081 55.803 -0.064 0.000 0.847 278 Q CB -0.196 28.531 28.738 -0.018 0.000 0.903 278 Q HN 0.593 nan 8.270 nan 0.000 0.433 279 R N 0.546 120.980 120.500 -0.110 0.000 2.083 279 R HA -0.150 4.148 4.340 -0.070 0.000 0.237 279 R C 2.403 178.504 176.300 -0.332 0.000 1.137 279 R CA 1.260 57.279 56.100 -0.135 0.000 0.951 279 R CB -0.497 29.771 30.300 -0.053 0.000 0.851 279 R HN 0.264 nan 8.270 nan 0.000 0.434 280 L N 0.907 121.803 121.223 -0.545 0.000 1.994 280 L HA -0.184 4.114 4.340 -0.070 0.000 0.208 280 L C 2.475 178.946 176.870 -0.664 0.000 1.071 280 L CA 2.148 56.326 54.840 -1.104 0.000 0.745 280 L CB -0.544 40.951 42.059 -0.939 0.000 0.892 280 L HN 0.346 nan 8.230 nan 0.000 0.431 281 T N -2.947 111.382 114.554 -0.374 0.000 2.867 281 T HA -0.233 4.075 4.350 -0.070 0.000 0.268 281 T C 1.987 176.588 174.700 -0.165 0.000 1.057 281 T CA 1.178 63.131 62.100 -0.245 0.000 1.136 281 T CB -0.439 68.347 68.868 -0.136 0.000 0.874 281 T HN 0.371 nan 8.240 nan 0.000 0.466 282 R N 1.258 121.673 120.500 -0.141 0.000 2.081 282 R HA 0.062 4.360 4.340 -0.070 0.000 0.235 282 R C 2.736 178.995 176.300 -0.069 0.000 1.131 282 R CA 1.347 57.412 56.100 -0.058 0.000 0.960 282 R CB -0.752 29.520 30.300 -0.047 0.000 0.856 282 R HN 0.481 nan 8.270 nan 0.000 0.436 283 A N 0.460 123.197 122.820 -0.140 0.000 1.877 283 A HA -0.224 4.053 4.320 -0.070 0.000 0.216 283 A C 2.517 180.052 177.584 -0.080 0.000 1.186 283 A CA 1.564 53.554 52.037 -0.079 0.000 0.620 283 A CB -1.329 17.659 19.000 -0.021 0.000 0.822 283 A HN 0.662 nan 8.150 nan 0.000 0.443 284 C N -1.179 118.024 119.300 -0.163 0.000 2.413 284 C HA -0.191 4.227 4.460 -0.070 0.000 0.277 284 C C 2.695 177.591 174.990 -0.156 0.000 1.228 284 C CA 1.879 60.804 59.018 -0.156 0.000 1.731 284 C CB -1.375 26.240 27.740 -0.209 0.000 2.042 284 C HN 0.783 nan 8.230 nan 0.000 0.468 285 H N 0.547 119.493 119.070 -0.206 0.000 2.321 285 H HA -0.107 4.407 4.556 -0.071 0.000 0.300 285 H C 2.256 177.494 175.328 -0.150 0.000 1.087 285 H CA 2.506 58.446 56.048 -0.179 0.000 1.319 285 H CB -0.590 29.087 29.762 -0.142 0.000 1.379 285 H HN 0.663 nan 8.280 nan 0.000 0.501 286 Q N -0.380 119.295 119.800 -0.208 0.000 2.050 286 Q HA -0.073 4.225 4.340 -0.070 0.000 0.202 286 Q C 2.594 178.496 176.000 -0.164 0.000 0.980 286 Q CA 1.283 56.953 55.803 -0.222 0.000 0.840 286 Q CB -0.184 28.480 28.738 -0.124 0.000 0.898 286 Q HN 0.571 nan 8.270 nan 0.000 0.424 287 A N 0.883 123.632 122.820 -0.117 0.000 1.908 287 A HA -0.216 4.061 4.320 -0.070 0.000 0.218 287 A C 2.072 179.563 177.584 -0.155 0.000 1.181 287 A CA 1.595 53.592 52.037 -0.067 0.000 0.627 287 A CB -0.544 18.497 19.000 0.070 0.000 0.818 287 A HN 0.312 nan 8.150 nan 0.000 0.445 288 M N -1.272 118.110 119.600 -0.362 0.000 2.175 288 M HA -0.120 4.318 4.480 -0.070 0.000 0.264 288 M C 2.329 178.540 176.300 -0.148 0.000 1.063 288 M CA 1.539 56.640 55.300 -0.331 0.000 1.119 288 M CB -0.390 32.006 32.600 -0.341 0.000 1.377 288 M HN 0.439 nan 8.290 nan 0.000 0.415 289 M N -0.777 118.716 119.600 -0.179 0.000 2.175 289 M HA -0.144 4.293 4.480 -0.070 0.000 0.264 289 M C 2.128 178.375 176.300 -0.088 0.000 1.063 289 M CA 1.097 56.309 55.300 -0.147 0.000 1.119 289 M CB -0.473 31.988 32.600 -0.230 0.000 1.377 289 M HN 0.111 nan 8.290 nan 0.000 0.415 290 V N 0.600 120.467 119.914 -0.078 0.000 2.287 290 V HA -0.286 3.792 4.120 -0.070 0.000 0.248 290 V C 1.753 177.841 176.094 -0.010 0.000 1.053 290 V CA 2.055 64.334 62.300 -0.036 0.000 1.027 290 V CB -0.780 31.031 31.823 -0.019 0.000 0.646 290 V HN 0.375 nan 8.190 nan 0.000 0.447 291 D N -0.641 119.767 120.400 0.013 0.000 2.123 291 D HA -0.203 4.395 4.640 -0.070 0.000 0.196 291 D C 2.211 178.522 176.300 0.019 0.000 0.992 291 D CA 1.520 55.545 54.000 0.042 0.000 0.833 291 D CB -0.214 40.652 40.800 0.110 0.000 0.954 291 D HN 0.545 nan 8.370 nan 0.000 0.455 292 Q N 0.075 119.876 119.800 0.001 0.000 2.050 292 Q HA -0.136 4.162 4.340 -0.070 0.000 0.202 292 Q C 2.064 178.059 176.000 -0.009 0.000 0.980 292 Q CA 1.573 57.374 55.803 -0.003 0.000 0.840 292 Q CB -0.132 28.597 28.738 -0.014 0.000 0.898 292 Q HN 0.214 nan 8.270 nan 0.000 0.424 293 A N 1.016 123.825 122.820 -0.018 0.000 2.032 293 A HA -0.191 4.087 4.320 -0.070 0.000 0.221 293 A C 1.480 179.057 177.584 -0.012 0.000 1.165 293 A CA 1.744 53.770 52.037 -0.017 0.000 0.645 293 A CB -0.426 18.559 19.000 -0.024 0.000 0.807 293 A HN 0.450 nan 8.150 nan 0.000 0.453 294 N N -0.999 117.697 118.700 -0.007 0.000 2.270 294 N HA 0.216 4.914 4.740 -0.070 0.000 0.198 294 N C 0.990 176.498 175.510 -0.004 0.000 1.117 294 N CA 0.904 53.951 53.050 -0.006 0.000 0.845 294 N CB 0.339 38.823 38.487 -0.004 0.000 0.980 294 N HN 0.614 nan 8.380 nan 0.000 0.486 295 G N 1.196 109.995 108.800 -0.002 0.000 2.176 295 G HA2 -0.272 3.646 3.960 -0.070 0.000 0.252 295 G HA3 -0.272 3.646 3.960 -0.070 0.000 0.252 295 G C -0.063 174.839 174.900 0.003 0.000 1.024 295 G CA 0.254 45.353 45.100 -0.001 0.000 0.755 295 G HN 0.420 nan 8.290 nan 0.000 0.507 296 I N -0.635 119.942 120.570 0.012 0.000 2.647 296 I HA 0.702 4.830 4.170 -0.070 0.000 0.295 296 I C -1.067 175.075 176.117 0.042 0.000 1.078 296 I CA -1.317 59.993 61.300 0.018 0.000 1.048 296 I CB 2.000 40.006 38.000 0.010 0.000 1.239 296 I HN 0.063 nan 8.210 nan 0.000 0.421 297 E N 6.206 126.432 120.200 0.043 0.000 2.185 297 E HA 0.623 4.931 4.350 -0.070 0.000 0.261 297 E C -0.816 175.809 176.600 0.042 0.000 0.879 297 E CA -0.556 55.893 56.400 0.082 0.000 0.756 297 E CB 1.769 31.528 29.700 0.099 0.000 1.152 297 E HN 0.676 nan 8.360 nan 0.000 0.416 298 A N 3.919 126.784 122.820 0.075 0.000 2.531 298 A HA 0.050 4.328 4.320 -0.070 0.000 0.236 298 A C 1.448 178.909 177.584 -0.205 0.000 1.062 298 A CA 0.362 52.377 52.037 -0.037 0.000 0.760 298 A CB 0.506 19.456 19.000 -0.084 0.000 0.995 298 A HN 0.860 nan 8.150 nan 0.000 0.501 299 V N 1.984 121.754 119.914 -0.240 0.000 2.317 299 V HA -0.223 3.854 4.120 -0.070 0.000 0.251 299 V C 1.150 176.711 176.094 -0.889 0.000 1.065 299 V CA 2.260 64.272 62.300 -0.480 0.000 1.049 299 V CB -0.391 31.247 31.823 -0.309 0.000 0.651 299 V HN 0.880 nan 8.190 nan 0.000 0.450 300 W N -0.743 120.389 121.300 -0.279 0.000 2.570 300 W HA 0.448 5.069 4.660 -0.066 0.000 0.410 300 W C 1.124 177.550 176.519 -0.156 0.000 0.889 300 W CA 0.115 57.315 57.345 -0.241 0.000 2.386 300 W CB -0.177 29.302 29.460 0.032 0.000 1.228 300 W HN 0.561 nan 8.180 nan 0.000 0.692 301 H N -1.173 118.015 119.070 0.196 0.000 1.452 301 H HA -0.350 4.165 4.556 -0.069 0.000 0.090 301 H C 1.219 176.698 175.328 0.252 0.000 0.648 301 H CA 1.589 57.749 56.048 0.187 0.000 1.901 301 H CB -1.101 28.741 29.762 0.133 0.000 2.257 301 H HN -0.041 nan 8.280 nan 0.000 0.961 302 D N 0.451 121.043 120.400 0.319 0.000 2.116 302 D HA -0.141 4.457 4.640 -0.070 0.000 0.193 302 D C 2.042 178.423 176.300 0.136 0.000 0.998 302 D CA 1.794 55.894 54.000 0.167 0.000 0.836 302 D CB -0.396 40.443 40.800 0.066 0.000 0.951 302 D HN 0.534 nan 8.370 nan 0.000 0.449 303 E N 0.083 120.384 120.200 0.168 0.000 2.110 303 E HA -0.146 4.162 4.350 -0.070 0.000 0.193 303 E C 1.859 178.497 176.600 0.063 0.000 0.988 303 E CA 1.107 57.568 56.400 0.103 0.000 0.804 303 E CB 0.102 29.906 29.700 0.172 0.000 0.745 303 E HN 0.066 nan 8.360 nan 0.000 0.458 304 S N -0.365 115.411 115.700 0.128 0.000 2.368 304 S HA -0.165 4.263 4.470 -0.070 0.000 0.225 304 S C 1.610 176.131 174.600 -0.133 0.000 1.030 304 S CA 1.433 59.649 58.200 0.026 0.000 0.999 304 S CB -0.369 62.814 63.200 -0.027 0.000 0.844 304 S HN 0.452 nan 8.310 nan 0.000 0.459 305 H N 0.604 119.678 119.070 0.006 0.000 2.357 305 H HA 0.070 4.585 4.556 -0.068 0.000 0.301 305 H C 2.061 177.348 175.328 -0.068 0.000 1.082 305 H CA 1.155 57.188 56.048 -0.026 0.000 1.342 305 H CB -0.330 29.413 29.762 -0.032 0.000 1.389 305 H HN 0.169 nan 8.280 nan 0.000 0.511 306 L N 0.789 121.997 121.223 -0.026 0.000 2.013 306 L HA -0.222 4.076 4.340 -0.070 0.000 0.212 306 L C 1.765 178.582 176.870 -0.089 0.000 1.073 306 L CA 1.753 56.498 54.840 -0.157 0.000 0.753 306 L CB -0.582 41.321 42.059 -0.260 0.000 0.890 306 L HN 0.282 nan 8.230 nan 0.000 0.432 307 N N -0.229 118.421 118.700 -0.084 0.000 2.120 307 N HA -0.233 4.465 4.740 -0.070 0.000 0.188 307 N C 1.875 177.305 175.510 -0.134 0.000 1.024 307 N CA 1.432 54.444 53.050 -0.064 0.000 0.852 307 N CB -0.131 38.282 38.487 -0.124 0.000 1.003 307 N HN 0.288 nan 8.380 nan 0.000 0.424 308 K N 0.802 121.111 120.400 -0.151 0.000 2.057 308 K HA -0.157 4.121 4.320 -0.070 0.000 0.207 308 K C 1.985 178.559 176.600 -0.044 0.000 1.049 308 K CA 1.067 57.269 56.287 -0.143 0.000 0.931 308 K CB -0.708 31.730 32.500 -0.104 0.000 0.714 308 K HN 0.184 nan 8.250 nan 0.000 0.440 309 Y N 0.584 120.830 120.300 -0.090 0.000 2.145 309 Y HA -0.079 4.428 4.550 -0.071 0.000 0.286 309 Y C 1.618 177.503 175.900 -0.024 0.000 1.145 309 Y CA 1.828 59.908 58.100 -0.032 0.000 1.148 309 Y CB -0.079 38.294 38.460 -0.145 0.000 0.981 309 Y HN 0.008 nan 8.280 nan 0.000 0.507 310 L N -0.522 120.689 121.223 -0.020 0.000 2.291 310 L HA -0.145 4.153 4.340 -0.070 0.000 0.214 310 L C 2.219 179.013 176.870 -0.127 0.000 1.120 310 L CA 0.481 55.224 54.840 -0.161 0.000 0.799 310 L CB -0.485 41.290 42.059 -0.475 0.000 0.925 310 L HN 0.323 nan 8.230 nan 0.000 0.446 311 L N -0.111 121.056 121.223 -0.093 0.000 2.056 311 L HA -0.129 4.169 4.340 -0.070 0.000 0.207 311 L C 2.554 179.267 176.870 -0.262 0.000 1.078 311 L CA 1.732 56.489 54.840 -0.139 0.000 0.749 311 L CB -0.411 41.544 42.059 -0.173 0.000 0.901 311 L HN 0.096 nan 8.230 nan 0.000 0.433 312 R N -0.916 119.399 120.500 -0.308 0.000 2.276 312 R HA 0.139 4.437 4.340 -0.070 0.000 0.196 312 R C -0.147 175.701 176.300 -0.753 0.000 0.961 312 R CA 0.292 56.108 56.100 -0.473 0.000 1.024 312 R CB -0.584 29.441 30.300 -0.457 0.000 0.940 312 R HN 0.525 nan 8.270 nan 0.000 0.480 313 H N 0.261 119.023 119.070 -0.514 0.000 2.761 313 H HA 0.243 4.757 4.556 -0.071 0.000 0.263 313 H C -0.607 174.469 175.328 -0.420 0.000 1.292 313 H CA -0.709 55.035 56.048 -0.506 0.000 1.540 313 H CB 0.805 30.104 29.762 -0.771 0.000 1.569 313 H HN -0.366 nan 8.280 nan 0.000 0.510 314 K N 3.492 123.643 120.400 -0.415 0.000 2.451 314 K HA 0.095 4.373 4.320 -0.070 0.000 0.280 314 K C -2.296 174.183 176.600 -0.202 0.000 1.020 314 K CA -1.579 54.332 56.287 -0.627 0.000 1.008 314 K CB 0.224 31.890 32.500 -1.390 0.000 0.917 314 K HN 0.436 nan 8.250 nan 0.000 0.478 315 P HA 0.028 nan 4.420 nan 0.000 0.271 315 P C 0.516 178.047 177.300 0.384 0.000 1.218 315 P CA -0.085 63.127 63.100 0.185 0.000 0.780 315 P CB 0.439 32.241 31.700 0.171 0.000 0.901 316 T N -1.134 113.586 114.554 0.277 0.000 3.067 316 T HA 0.119 4.427 4.350 -0.070 0.000 0.257 316 T C 0.549 175.378 174.700 0.214 0.000 1.105 316 T CA 0.594 62.856 62.100 0.271 0.000 1.104 316 T CB -0.019 68.968 68.868 0.198 0.000 0.925 316 T HN 0.367 nan 8.240 nan 0.000 0.498 317 K N 0.365 120.883 120.400 0.197 0.000 2.508 317 K HA 0.685 4.962 4.320 -0.070 0.000 0.260 317 K C -1.832 174.834 176.600 0.110 0.000 0.949 317 K CA -0.921 55.418 56.287 0.087 0.000 0.834 317 K CB 3.210 35.672 32.500 -0.064 0.000 1.365 317 K HN -0.121 nan 8.250 nan 0.000 0.437 318 V N 3.118 123.036 119.914 0.006 0.000 2.540 318 V HA 0.390 4.468 4.120 -0.070 0.000 0.302 318 V C -0.445 175.495 176.094 -0.257 0.000 1.035 318 V CA -0.950 61.331 62.300 -0.032 0.000 0.873 318 V CB 1.483 33.269 31.823 -0.061 0.000 0.992 318 V HN 0.553 nan 8.190 nan 0.000 0.428 319 L N 3.953 124.976 121.223 -0.333 0.000 2.326 319 L HA 0.481 4.779 4.340 -0.070 0.000 0.278 319 L C 0.963 177.560 176.870 -0.454 0.000 1.092 319 L CA -0.142 54.357 54.840 -0.569 0.000 0.810 319 L CB 1.640 43.174 42.059 -0.876 0.000 1.153 319 L HN 0.844 nan 8.230 nan 0.000 0.439 320 S N 2.260 117.611 115.700 -0.583 0.000 2.596 320 S HA 0.207 4.635 4.470 -0.070 0.000 0.260 320 S C -1.937 172.430 174.600 -0.389 0.000 1.336 320 S CA -0.996 56.663 58.200 -0.900 0.000 0.993 320 S CB 0.571 62.599 63.200 -1.953 0.000 0.923 320 S HN 0.459 nan 8.310 nan 0.000 0.567 321 P HA 0.033 nan 4.420 nan 0.000 0.234 321 P C 0.800 178.121 177.300 0.035 0.000 1.167 321 P CA 0.655 63.755 63.100 -0.000 0.000 0.763 321 P CB -0.151 31.634 31.700 0.142 0.000 0.835 322 E N -1.038 119.049 120.200 -0.188 0.000 2.169 322 E HA -0.240 4.068 4.350 -0.070 0.000 0.202 322 E C 1.071 177.544 176.600 -0.212 0.000 1.016 322 E CA 1.364 57.610 56.400 -0.256 0.000 0.817 322 E CB -0.682 28.808 29.700 -0.349 0.000 0.736 322 E HN 0.449 nan 8.360 nan 0.000 0.462 323 Y N -0.838 119.462 120.300 -0.001 0.000 2.544 323 Y HA 0.112 4.618 4.550 -0.073 0.000 0.286 323 Y C 0.527 176.682 175.900 0.426 0.000 1.141 323 Y CA 0.149 58.340 58.100 0.152 0.000 1.299 323 Y CB 0.685 39.048 38.460 -0.162 0.000 1.030 323 Y HN -0.017 nan 8.280 nan 0.000 0.543 324 L N -0.028 121.426 121.223 0.386 0.000 2.564 324 L HA 0.189 4.487 4.340 -0.070 0.000 0.259 324 L C -1.339 175.635 176.870 0.172 0.000 1.101 324 L CA -0.914 54.106 54.840 0.300 0.000 0.900 324 L CB 0.165 42.426 42.059 0.337 0.000 1.110 324 L HN 0.147 nan 8.230 nan 0.000 0.468 325 W N 3.439 124.676 121.300 -0.104 0.000 2.485 325 W HA 0.524 5.131 4.660 -0.088 0.000 0.364 325 W C -0.880 175.555 176.519 -0.140 0.000 1.171 325 W CA -0.377 56.892 57.345 -0.127 0.000 1.304 325 W CB 2.007 31.357 29.460 -0.183 0.000 1.335 325 W HN 0.502 nan 8.180 nan 0.000 0.643 326 D N 2.555 122.402 120.400 -0.921 0.000 2.358 326 D HA 0.062 4.660 4.640 -0.070 0.000 0.253 326 D C 0.554 176.574 176.300 -0.468 0.000 1.288 326 D CA -0.149 53.541 54.000 -0.516 0.000 0.950 326 D CB 1.438 41.967 40.800 -0.452 0.000 1.197 326 D HN 0.498 nan 8.370 nan 0.000 0.550 327 Q N 2.262 122.005 119.800 -0.095 0.000 2.172 327 Q HA -0.152 4.146 4.340 -0.070 0.000 0.200 327 Q C 1.587 177.627 176.000 0.068 0.000 0.964 327 Q CA 1.087 56.974 55.803 0.139 0.000 0.855 327 Q CB 0.372 29.217 28.738 0.178 0.000 0.918 327 Q HN 0.619 nan 8.270 nan 0.000 0.444 328 Q N 0.007 119.804 119.800 -0.004 0.000 2.046 328 Q HA -0.191 4.107 4.340 -0.070 0.000 0.200 328 Q C 2.014 178.006 176.000 -0.014 0.000 0.975 328 Q CA 1.259 57.065 55.803 0.006 0.000 0.836 328 Q CB -0.046 28.688 28.738 -0.007 0.000 0.896 328 Q HN 0.416 nan 8.270 nan 0.000 0.428 329 L N -0.122 121.054 121.223 -0.077 0.000 2.156 329 L HA 0.016 4.313 4.340 -0.070 0.000 0.208 329 L C 1.465 178.289 176.870 -0.077 0.000 1.095 329 L CA 1.413 56.199 54.840 -0.090 0.000 0.770 329 L CB 0.230 42.204 42.059 -0.143 0.000 0.914 329 L HN 0.293 nan 8.230 nan 0.000 0.439 330 L N -2.049 119.123 121.223 -0.085 0.000 3.086 330 L HA 0.449 4.746 4.340 -0.070 0.000 0.274 330 L C 1.170 178.235 176.870 0.324 0.000 1.184 330 L CA 0.103 54.950 54.840 0.011 0.000 1.002 330 L CB 0.070 41.907 42.059 -0.370 0.000 1.383 330 L HN 0.320 nan 8.230 nan 0.000 0.582 331 G N 0.878 109.865 108.800 0.312 0.000 2.539 331 G HA2 -0.336 3.582 3.960 -0.070 0.000 0.256 331 G HA3 -0.336 3.582 3.960 -0.070 0.000 0.256 331 G C -1.079 174.180 174.900 0.599 0.000 1.233 331 G CA 0.198 45.531 45.100 0.389 0.000 0.936 331 G HN 0.187 nan 8.290 nan 0.000 0.571 332 W N 2.922 124.357 121.300 0.225 0.000 2.330 332 W HA 0.561 5.175 4.660 -0.076 0.000 0.286 332 W C -2.146 174.376 176.519 0.006 0.000 1.019 332 W CA -2.136 55.243 57.345 0.057 0.000 1.485 332 W CB -0.285 29.186 29.460 0.020 0.000 1.457 332 W HN 0.633 nan 8.180 nan 0.000 0.359 333 P HA 0.264 nan 4.420 nan 0.000 0.272 333 P C 0.835 178.223 177.300 0.147 0.000 1.230 333 P CA 0.179 63.407 63.100 0.212 0.000 0.788 333 P CB 0.841 32.682 31.700 0.236 0.000 0.949 334 A N 1.556 124.417 122.820 0.068 0.000 1.978 334 A HA -0.156 4.122 4.320 -0.070 0.000 0.220 334 A C 2.102 179.693 177.584 0.011 0.000 1.170 334 A CA 1.724 53.767 52.037 0.010 0.000 0.636 334 A CB -1.357 17.636 19.000 -0.012 0.000 0.810 334 A HN 0.415 nan 8.150 nan 0.000 0.448 335 V N -0.159 119.767 119.914 0.020 0.000 2.867 335 V HA -0.028 4.050 4.120 -0.070 0.000 0.260 335 V C 0.710 176.810 176.094 0.010 0.000 1.099 335 V CA 0.995 63.276 62.300 -0.031 0.000 1.122 335 V CB -0.405 31.416 31.823 -0.002 0.000 0.708 335 V HN 0.461 nan 8.190 nan 0.000 0.490 336 L N 0.727 121.962 121.223 0.019 0.000 2.270 336 L HA 0.382 4.680 4.340 -0.070 0.000 0.286 336 L C 1.354 178.350 176.870 0.210 0.000 1.059 336 L CA -0.160 54.678 54.840 -0.003 0.000 0.839 336 L CB 0.893 42.707 42.059 -0.408 0.000 1.221 336 L HN 0.131 nan 8.230 nan 0.000 0.431 337 R N 1.516 122.108 120.500 0.154 0.000 2.153 337 R HA 0.087 4.385 4.340 -0.070 0.000 0.218 337 R C 0.046 176.486 176.300 0.233 0.000 1.072 337 R CA 0.790 56.993 56.100 0.172 0.000 0.990 337 R CB 0.223 30.569 30.300 0.076 0.000 0.889 337 R HN 0.499 nan 8.270 nan 0.000 0.452 338 K N 0.668 121.129 120.400 0.102 0.000 2.469 338 K HA 0.422 4.700 4.320 -0.070 0.000 0.254 338 K C -1.129 175.304 176.600 -0.279 0.000 0.939 338 K CA -0.580 55.704 56.287 -0.004 0.000 0.812 338 K CB 2.528 35.013 32.500 -0.024 0.000 1.301 338 K HN -0.113 nan 8.250 nan 0.000 0.433 339 L N 3.751 124.708 121.223 -0.443 0.000 2.324 339 L HA 0.426 4.724 4.340 -0.070 0.000 0.274 339 L C 0.878 177.568 176.870 -0.300 0.000 1.012 339 L CA -0.382 54.138 54.840 -0.534 0.000 0.859 339 L CB 1.114 42.663 42.059 -0.851 0.000 1.224 339 L HN 0.564 nan 8.230 nan 0.000 0.429 340 R N 2.244 122.611 120.500 -0.222 0.000 2.175 340 R HA 0.210 4.508 4.340 -0.070 0.000 0.202 340 R C -0.422 175.911 176.300 0.054 0.000 1.018 340 R CA 0.651 56.669 56.100 -0.137 0.000 1.029 340 R CB 0.614 30.737 30.300 -0.294 0.000 0.959 340 R HN 0.323 nan 8.270 nan 0.000 0.480 341 F N 0.930 120.790 119.950 -0.150 0.000 2.635 341 F HA 0.320 4.805 4.527 -0.071 0.000 0.314 341 F C -1.341 174.381 175.800 -0.130 0.000 1.119 341 F CA -0.772 57.089 58.000 -0.232 0.000 1.000 341 F CB 1.889 40.744 39.000 -0.241 0.000 1.278 341 F HN -0.064 nan 8.300 nan 0.000 0.446 342 T N 2.154 116.380 114.554 -0.547 0.000 2.894 342 T HA 0.835 5.143 4.350 -0.070 0.000 0.309 342 T C -0.660 173.747 174.700 -0.488 0.000 1.208 342 T CA -0.655 61.215 62.100 -0.384 0.000 1.016 342 T CB 1.359 70.126 68.868 -0.168 0.000 1.192 342 T HN 1.090 nan 8.240 nan 0.000 0.491 343 A N 1.601 124.211 122.820 -0.351 0.000 2.511 343 A HA 0.553 4.831 4.320 -0.070 0.000 0.242 343 A C 0.444 177.917 177.584 -0.184 0.000 1.069 343 A CA -0.486 51.379 52.037 -0.286 0.000 0.763 343 A CB -0.154 18.712 19.000 -0.222 0.000 1.001 343 A HN 0.934 nan 8.150 nan 0.000 0.498 344 V N 5.554 125.385 119.914 -0.138 0.000 2.508 344 V HA 0.155 4.233 4.120 -0.070 0.000 0.281 344 V C -1.368 174.733 176.094 0.012 0.000 1.041 344 V CA -0.815 61.480 62.300 -0.009 0.000 1.016 344 V CB 0.328 32.234 31.823 0.138 0.000 0.984 344 V HN 0.923 nan 8.190 nan 0.000 0.478 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.110 63.100 0.017 0.000 0.800 345 P CB 0.000 31.715 31.700 0.026 0.000 0.726