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 2o1h_1_A DATA FIRST_RESID 62 DATA SEQUENCE FMVSLPRMVY PQPKVLTPCR KDVLVVTPWL APIVWEGTFN IDILNEQFRL DATA SEQUENCE QNTTIGLTVF AIKKYVAFLK LFLETAEKHF MVGHRVHYYV FTDQPAAVPR DATA SEQUENCE VTLGTGRQLS VLEVGXXXXX XXXXXXXXXX XXXXXXXRFL 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 0.000 175.797 175.800 -0.005 0.000 0.967 62 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 62 F CB 0.000 39.001 39.000 0.002 0.000 1.145 63 M N 7.024 126.114 119.600 -0.850 0.000 2.078 63 M HA 0.325 4.773 4.480 -0.053 0.000 0.320 63 M C -0.594 175.173 176.300 -0.888 0.000 0.969 63 M CA -0.841 54.076 55.300 -0.638 0.000 0.929 63 M CB 1.321 33.708 32.600 -0.355 0.000 1.504 63 M HN 0.608 nan 8.290 nan 0.000 0.419 64 V N 4.344 123.901 119.914 -0.596 0.000 3.178 64 V HA 0.096 4.184 4.120 -0.053 0.000 0.306 64 V C 0.566 176.542 176.094 -0.197 0.000 1.107 64 V CA 0.372 62.484 62.300 -0.314 0.000 1.195 64 V CB 0.976 32.742 31.823 -0.094 0.000 0.993 64 V HN 0.920 nan 8.190 nan 0.000 0.493 65 S N 5.240 120.879 115.700 -0.102 0.000 2.568 65 S HA 0.341 4.779 4.470 -0.053 0.000 0.282 65 S C -0.058 174.518 174.600 -0.039 0.000 1.338 65 S CA -0.382 57.783 58.200 -0.058 0.000 1.045 65 S CB 0.314 63.506 63.200 -0.013 0.000 0.873 65 S HN 0.651 nan 8.310 nan 0.000 0.516 66 L N 4.314 125.521 121.223 -0.027 0.000 2.467 66 L HA 0.266 4.574 4.340 -0.053 0.000 0.270 66 L C -1.357 175.523 176.870 0.016 0.000 1.205 66 L CA -1.441 53.398 54.840 -0.002 0.000 0.828 66 L CB -0.280 41.788 42.059 0.015 0.000 1.101 66 L HN 0.475 nan 8.230 nan 0.000 0.479 67 P HA 0.101 nan 4.420 nan 0.000 0.276 67 P C -0.820 176.504 177.300 0.041 0.000 1.261 67 P CA -0.809 62.308 63.100 0.029 0.000 0.800 67 P CB 0.519 32.237 31.700 0.029 0.000 1.066 68 R N 1.017 121.536 120.500 0.031 0.000 2.585 68 R HA 0.203 4.511 4.340 -0.053 0.000 0.275 68 R C -0.469 175.860 176.300 0.048 0.000 1.018 68 R CA 0.554 56.672 56.100 0.029 0.000 1.072 68 R CB -0.140 30.166 30.300 0.010 0.000 0.953 68 R HN 0.444 nan 8.270 nan 0.000 0.419 69 M N 3.992 123.630 119.600 0.063 0.000 2.446 69 M HA 0.307 4.755 4.480 -0.053 0.000 0.294 69 M C -1.310 174.981 176.300 -0.015 0.000 1.158 69 M CA -1.128 54.240 55.300 0.114 0.000 0.899 69 M CB 2.674 35.466 32.600 0.319 0.000 1.687 69 M HN 0.260 nan 8.290 nan 0.000 0.455 70 V N 3.436 123.350 119.914 0.001 0.000 2.357 70 V HA 0.628 4.716 4.120 -0.053 0.000 0.284 70 V C -1.255 174.822 176.094 -0.028 0.000 1.018 70 V CA -0.443 61.784 62.300 -0.122 0.000 0.841 70 V CB 0.693 32.478 31.823 -0.062 0.000 0.991 70 V HN 0.816 nan 8.190 nan 0.000 0.437 71 Y N 3.532 123.832 120.300 0.001 0.000 2.656 71 Y HA 0.818 5.337 4.550 -0.053 0.000 0.334 71 Y C -3.010 172.888 175.900 -0.003 0.000 1.179 71 Y CA -3.342 54.758 58.100 -0.001 0.000 1.050 71 Y CB 0.133 38.595 38.460 0.003 0.000 1.308 71 Y HN 0.421 nan 8.280 nan 0.000 0.456 72 P HA 0.091 nan 4.420 nan 0.000 0.265 72 P C -0.838 176.559 177.300 0.162 0.000 1.193 72 P CA -0.220 62.948 63.100 0.113 0.000 0.765 72 P CB 0.644 32.400 31.700 0.092 0.000 0.823 73 Q N 4.098 123.934 119.800 0.060 0.000 2.300 73 Q HA 0.092 4.400 4.340 -0.053 0.000 0.280 73 Q C -1.884 174.172 176.000 0.093 0.000 1.033 73 Q CA -1.500 54.345 55.803 0.070 0.000 0.903 73 Q CB 0.125 28.873 28.738 0.017 0.000 1.195 73 Q HN 0.310 nan 8.270 nan 0.000 0.386 74 P HA 0.017 nan 4.420 nan 0.000 0.266 74 P C -1.407 175.920 177.300 0.045 0.000 1.195 74 P CA 0.403 63.547 63.100 0.073 0.000 0.768 74 P CB 0.400 32.146 31.700 0.075 0.000 0.838 75 K N 1.830 122.248 120.400 0.030 0.000 2.354 75 K HA 0.210 4.498 4.320 -0.053 0.000 0.257 75 K C 0.986 177.595 176.600 0.016 0.000 1.062 75 K CA -0.577 55.722 56.287 0.019 0.000 0.971 75 K CB 1.008 33.514 32.500 0.011 0.000 1.305 75 K HN 0.069 nan 8.250 nan 0.000 0.449 76 V N 2.753 122.678 119.914 0.017 0.000 2.469 76 V HA -0.227 3.861 4.120 -0.053 0.000 0.251 76 V C 1.413 177.513 176.094 0.010 0.000 1.064 76 V CA 1.625 63.934 62.300 0.016 0.000 1.066 76 V CB -0.344 31.489 31.823 0.016 0.000 0.667 76 V HN 0.679 nan 8.190 nan 0.000 0.461 77 L N -0.438 120.790 121.223 0.007 0.000 2.791 77 L HA 0.225 4.533 4.340 -0.053 0.000 0.239 77 L C 0.111 176.981 176.870 0.000 0.000 1.203 77 L CA 0.087 54.929 54.840 0.004 0.000 1.002 77 L CB 0.027 42.087 42.059 0.003 0.000 1.295 77 L HN 0.187 nan 8.230 nan 0.000 0.504 78 T N 1.542 116.096 114.554 0.000 0.000 2.815 78 T HA 0.359 4.677 4.350 -0.053 0.000 0.289 78 T C -2.339 172.357 174.700 -0.007 0.000 1.000 78 T CA -1.116 60.981 62.100 -0.005 0.000 0.958 78 T CB 1.767 70.631 68.868 -0.006 0.000 0.944 78 T HN -0.064 nan 8.240 nan 0.000 0.442 79 P HA 0.167 nan 4.420 nan 0.000 0.268 79 P C 0.640 177.926 177.300 -0.023 0.000 1.205 79 P CA -0.366 62.724 63.100 -0.016 0.000 0.771 79 P CB 0.666 32.352 31.700 -0.023 0.000 0.858 80 C N 2.092 121.380 119.300 -0.019 0.000 2.413 80 C HA -0.060 4.369 4.460 -0.053 0.000 0.276 80 C C 1.248 176.205 174.990 -0.056 0.000 1.236 80 C CA 0.732 59.734 59.018 -0.027 0.000 1.735 80 C CB -0.934 26.803 27.740 -0.005 0.000 2.031 80 C HN 0.527 nan 8.230 nan 0.000 0.474 81 R N -0.167 120.288 120.500 -0.075 0.000 2.604 81 R HA 0.251 4.560 4.340 -0.053 0.000 0.281 81 R C -0.318 175.915 176.300 -0.112 0.000 1.020 81 R CA -0.325 55.700 56.100 -0.126 0.000 0.899 81 R CB 1.046 31.209 30.300 -0.228 0.000 1.205 81 R HN 0.350 nan 8.270 nan 0.000 0.450 82 K N 0.647 120.983 120.400 -0.106 0.000 2.358 82 K HA 0.023 4.311 4.320 -0.053 0.000 0.197 82 K C 0.195 176.736 176.600 -0.099 0.000 1.025 82 K CA 0.369 56.605 56.287 -0.084 0.000 1.104 82 K CB 0.615 33.079 32.500 -0.060 0.000 0.855 82 K HN 0.491 nan 8.250 nan 0.000 0.531 83 D N 0.248 120.556 120.400 -0.153 0.000 2.417 83 D HA -0.023 4.585 4.640 -0.053 0.000 0.207 83 D C 0.722 176.893 176.300 -0.215 0.000 1.075 83 D CA 0.057 53.962 54.000 -0.158 0.000 0.851 83 D CB 0.200 40.899 40.800 -0.168 0.000 0.976 83 D HN -0.008 nan 8.370 nan 0.000 0.505 84 V N -2.497 117.230 119.914 -0.312 0.000 3.114 84 V HA 0.532 4.620 4.120 -0.053 0.000 0.308 84 V C -0.881 175.094 176.094 -0.198 0.000 1.168 84 V CA -1.501 60.574 62.300 -0.375 0.000 1.015 84 V CB 2.114 33.257 31.823 -1.134 0.000 1.050 84 V HN -0.024 nan 8.190 nan 0.000 0.433 85 L N 3.093 124.314 121.223 -0.004 0.000 2.361 85 L HA 0.537 4.845 4.340 -0.053 0.000 0.278 85 L C 0.868 177.867 176.870 0.214 0.000 1.113 85 L CA 0.844 55.755 54.840 0.117 0.000 0.849 85 L CB 1.469 43.657 42.059 0.216 0.000 1.155 85 L HN 0.929 nan 8.230 nan 0.000 0.452 86 V N 3.557 123.556 119.914 0.142 0.000 3.427 86 V HA 0.429 4.517 4.120 -0.053 0.000 0.305 86 V C 0.005 176.175 176.094 0.128 0.000 1.412 86 V CA 0.092 62.518 62.300 0.210 0.000 1.086 86 V CB 0.419 32.330 31.823 0.147 0.000 0.964 86 V HN 0.477 nan 8.190 nan 0.000 0.439 87 V N 1.305 121.263 119.914 0.073 0.000 2.891 87 V HA 0.649 4.737 4.120 -0.053 0.000 0.304 87 V C 0.209 176.262 176.094 -0.068 0.000 1.171 87 V CA 0.502 62.798 62.300 -0.007 0.000 0.943 87 V CB 2.361 34.179 31.823 -0.008 0.000 1.037 87 V HN 0.684 nan 8.190 nan 0.000 0.427 88 T N 4.322 118.737 114.554 -0.233 0.000 2.788 88 T HA 0.419 4.737 4.350 -0.053 0.000 0.287 88 T C -1.752 172.686 174.700 -0.438 0.000 1.007 88 T CA -0.918 60.897 62.100 -0.474 0.000 1.005 88 T CB 1.105 69.191 68.868 -1.303 0.000 1.012 88 T HN 0.571 nan 8.240 nan 0.000 0.530 89 P HA 0.052 nan 4.420 nan 0.000 0.228 89 P C 0.510 177.866 177.300 0.094 0.000 1.151 89 P CA 0.756 63.825 63.100 -0.052 0.000 0.770 89 P CB -0.328 31.430 31.700 0.096 0.000 0.786 90 W N -1.526 119.838 121.300 0.107 0.000 3.223 90 W HA 0.539 5.165 4.660 -0.057 0.000 0.389 90 W C -0.057 176.516 176.519 0.089 0.000 1.118 90 W CA -0.594 56.802 57.345 0.086 0.000 1.902 90 W CB -0.893 28.616 29.460 0.082 0.000 1.094 90 W HN -0.337 nan 8.180 nan 0.000 0.666 91 L N 0.440 121.607 121.223 -0.093 0.000 3.898 91 L HA -0.236 4.072 4.340 -0.053 0.000 0.407 91 L C 0.546 177.403 176.870 -0.021 0.000 1.207 91 L CA 0.485 55.306 54.840 -0.032 0.000 0.931 91 L CB -2.162 39.929 42.059 0.053 0.000 2.014 91 L HN 0.382 nan 8.230 nan 0.000 0.858 92 A N 0.205 122.932 122.820 -0.156 0.000 2.301 92 A HA 0.806 5.094 4.320 -0.053 0.000 0.312 92 A C -2.023 175.528 177.584 -0.055 0.000 1.182 92 A CA -1.323 50.706 52.037 -0.014 0.000 0.826 92 A CB 0.600 19.673 19.000 0.121 0.000 1.134 92 A HN 0.053 nan 8.150 nan 0.000 0.501 93 P HA 0.248 nan 4.420 nan 0.000 0.271 93 P C -0.757 176.529 177.300 -0.023 0.000 1.218 93 P CA 0.304 63.406 63.100 0.003 0.000 0.780 93 P CB 0.512 32.220 31.700 0.014 0.000 0.901 94 I N 2.104 122.680 120.570 0.011 0.000 2.330 94 I HA 0.189 4.327 4.170 -0.053 0.000 0.289 94 I C 0.050 176.158 176.117 -0.016 0.000 1.001 94 I CA -1.100 60.172 61.300 -0.046 0.000 1.193 94 I CB 1.571 39.592 38.000 0.035 0.000 1.345 94 I HN -0.040 nan 8.210 nan 0.000 0.461 95 V N 6.339 126.127 119.914 -0.211 0.000 2.339 95 V HA 0.178 4.267 4.120 -0.053 0.000 0.261 95 V C -0.630 175.444 176.094 -0.033 0.000 1.058 95 V CA -0.246 62.001 62.300 -0.088 0.000 0.897 95 V CB -0.457 31.176 31.823 -0.316 0.000 1.052 95 V HN 0.576 nan 8.190 nan 0.000 0.480 96 W N 1.870 123.298 121.300 0.213 0.000 2.799 96 W HA 0.599 5.218 4.660 -0.069 0.000 0.349 96 W C 0.222 176.851 176.519 0.184 0.000 1.100 96 W CA -0.993 56.460 57.345 0.180 0.000 1.174 96 W CB 1.040 30.537 29.460 0.062 0.000 1.427 96 W HN 0.397 nan 8.180 nan 0.000 0.547 97 E N 0.600 121.008 120.200 0.346 0.000 2.414 97 E HA 0.371 4.689 4.350 -0.053 0.000 0.263 97 E C 1.009 177.593 176.600 -0.026 0.000 1.000 97 E CA 1.879 58.307 56.400 0.046 0.000 0.914 97 E CB 0.471 30.190 29.700 0.031 0.000 0.948 97 E HN 0.666 nan 8.360 nan 0.000 0.444 98 G N 2.701 111.367 108.800 -0.224 0.000 2.238 98 G HA2 -0.322 3.606 3.960 -0.053 0.000 0.217 98 G HA3 -0.322 3.606 3.960 -0.053 0.000 0.217 98 G C 1.024 175.856 174.900 -0.114 0.000 0.996 98 G CA 0.741 45.747 45.100 -0.155 0.000 0.632 98 G HN 0.785 nan 8.290 nan 0.000 0.503 99 T N -1.124 113.404 114.554 -0.042 0.000 3.035 99 T HA 0.506 4.824 4.350 -0.053 0.000 0.259 99 T C 0.834 175.603 174.700 0.115 0.000 1.078 99 T CA 1.181 63.339 62.100 0.096 0.000 1.132 99 T CB -0.165 68.855 68.868 0.253 0.000 0.900 99 T HN 1.336 nan 8.240 nan 0.000 0.480 100 F N 0.286 120.244 119.950 0.014 0.000 2.563 100 F HA 0.709 5.203 4.527 -0.055 0.000 0.316 100 F C -0.730 175.041 175.800 -0.049 0.000 1.076 100 F CA -2.038 55.951 58.000 -0.019 0.000 0.921 100 F CB 1.048 40.039 39.000 -0.014 0.000 1.209 100 F HN -0.200 nan 8.300 nan 0.000 0.462 101 N N 3.187 121.948 118.700 0.102 0.000 2.485 101 N HA 0.132 4.841 4.740 -0.053 0.000 0.243 101 N C 0.394 175.969 175.510 0.108 0.000 0.987 101 N CA -0.280 52.763 53.050 -0.012 0.000 0.940 101 N CB 1.162 39.550 38.487 -0.165 0.000 1.122 101 N HN 0.928 nan 8.380 nan 0.000 0.509 102 I N 3.281 123.949 120.570 0.164 0.000 2.567 102 I HA -0.157 3.981 4.170 -0.053 0.000 0.257 102 I C 1.208 177.375 176.117 0.082 0.000 1.184 102 I CA 1.199 62.608 61.300 0.181 0.000 1.451 102 I CB 0.029 38.090 38.000 0.102 0.000 1.089 102 I HN 0.486 nan 8.210 nan 0.000 0.441 103 D N 0.343 120.759 120.400 0.027 0.000 2.117 103 D HA -0.136 4.472 4.640 -0.053 0.000 0.198 103 D C 2.330 178.636 176.300 0.010 0.000 0.982 103 D CA 1.539 55.552 54.000 0.022 0.000 0.828 103 D CB -0.151 40.657 40.800 0.014 0.000 0.967 103 D HN 0.379 nan 8.370 nan 0.000 0.464 104 I N 0.809 121.344 120.570 -0.060 0.000 2.142 104 I HA -0.255 3.883 4.170 -0.053 0.000 0.240 104 I C 2.518 178.646 176.117 0.019 0.000 1.078 104 I CA 0.857 62.113 61.300 -0.072 0.000 1.343 104 I CB -0.311 37.573 38.000 -0.193 0.000 1.046 104 I HN -0.041 nan 8.210 nan 0.000 0.405 105 L N 0.433 121.694 121.223 0.063 0.000 2.046 105 L HA -0.228 4.080 4.340 -0.053 0.000 0.208 105 L C 2.403 179.424 176.870 0.252 0.000 1.077 105 L CA 1.262 56.198 54.840 0.160 0.000 0.747 105 L CB -0.870 41.258 42.059 0.116 0.000 0.896 105 L HN 0.322 nan 8.230 nan 0.000 0.432 106 N N -0.124 118.690 118.700 0.190 0.000 2.094 106 N HA -0.200 4.508 4.740 -0.053 0.000 0.191 106 N C 1.784 177.436 175.510 0.236 0.000 1.023 106 N CA 1.223 54.434 53.050 0.269 0.000 0.857 106 N CB -0.202 38.404 38.487 0.199 0.000 1.013 106 N HN 0.343 nan 8.380 nan 0.000 0.426 107 E N 1.245 121.521 120.200 0.127 0.000 2.038 107 E HA -0.175 4.143 4.350 -0.053 0.000 0.195 107 E C 1.980 178.618 176.600 0.064 0.000 1.000 107 E CA 0.977 57.423 56.400 0.077 0.000 0.803 107 E CB -0.259 29.467 29.700 0.042 0.000 0.750 107 E HN 0.537 nan 8.360 nan 0.000 0.448 108 Q N -0.558 119.262 119.800 0.033 0.000 2.061 108 Q HA -0.150 4.158 4.340 -0.053 0.000 0.204 108 Q C 2.146 178.066 176.000 -0.132 0.000 0.984 108 Q CA 1.474 57.216 55.803 -0.102 0.000 0.846 108 Q CB -0.243 28.361 28.738 -0.222 0.000 0.902 108 Q HN 0.245 nan 8.270 nan 0.000 0.421 109 F N -0.043 119.922 119.950 0.025 0.000 2.293 109 F HA -0.053 4.442 4.527 -0.053 0.000 0.297 109 F C 2.411 178.289 175.800 0.129 0.000 1.089 109 F CA 0.562 58.584 58.000 0.037 0.000 1.377 109 F CB 0.086 39.020 39.000 -0.111 0.000 1.051 109 F HN -0.084 nan 8.300 nan 0.000 0.511 110 R N 0.486 121.189 120.500 0.337 0.000 2.092 110 R HA -0.019 4.289 4.340 -0.053 0.000 0.231 110 R C 2.186 178.550 176.300 0.106 0.000 1.119 110 R CA 0.895 57.116 56.100 0.202 0.000 0.970 110 R CB -1.093 29.249 30.300 0.071 0.000 0.864 110 R HN 0.330 nan 8.270 nan 0.000 0.440 111 L N 0.778 122.039 121.223 0.065 0.000 2.265 111 L HA -0.162 4.146 4.340 -0.053 0.000 0.215 111 L C 1.806 178.687 176.870 0.018 0.000 1.117 111 L CA 1.215 56.067 54.840 0.019 0.000 0.782 111 L CB -0.203 41.843 42.059 -0.022 0.000 0.914 111 L HN 0.183 nan 8.230 nan 0.000 0.441 112 Q N -0.548 119.275 119.800 0.037 0.000 2.360 112 Q HA 0.006 4.314 4.340 -0.053 0.000 0.202 112 Q C 0.135 176.194 176.000 0.099 0.000 0.915 112 Q CA -0.120 55.713 55.803 0.050 0.000 0.943 112 Q CB 0.095 28.851 28.738 0.031 0.000 1.064 112 Q HN 0.411 nan 8.270 nan 0.000 0.511 113 N N 1.516 120.283 118.700 0.112 0.000 2.714 113 N HA -0.144 4.565 4.740 -0.053 0.000 0.252 113 N C -1.131 174.471 175.510 0.154 0.000 1.014 113 N CA -0.115 53.004 53.050 0.115 0.000 0.735 113 N CB -0.356 38.178 38.487 0.079 0.000 0.924 113 N HN 0.126 nan 8.380 nan 0.000 0.540 114 T N 1.347 116.036 114.554 0.225 0.000 2.928 114 T HA 0.100 4.418 4.350 -0.053 0.000 0.305 114 T C 0.331 175.152 174.700 0.202 0.000 1.035 114 T CA 0.381 62.639 62.100 0.263 0.000 1.145 114 T CB 1.115 70.202 68.868 0.365 0.000 0.963 114 T HN 0.134 nan 8.240 nan 0.000 0.545 115 T N 4.009 118.679 114.554 0.192 0.000 2.792 115 T HA 0.556 4.874 4.350 -0.053 0.000 0.280 115 T C -0.176 174.634 174.700 0.184 0.000 0.990 115 T CA -0.523 61.670 62.100 0.156 0.000 0.960 115 T CB 0.572 69.529 68.868 0.148 0.000 0.939 115 T HN 0.307 nan 8.240 nan 0.000 0.439 116 I N 2.503 123.151 120.570 0.130 0.000 2.378 116 I HA 0.519 4.657 4.170 -0.053 0.000 0.291 116 I C 0.877 177.108 176.117 0.190 0.000 0.992 116 I CA -0.340 61.051 61.300 0.152 0.000 1.154 116 I CB 1.561 39.572 38.000 0.018 0.000 1.315 116 I HN 0.703 nan 8.210 nan 0.000 0.448 117 G N 5.927 114.864 108.800 0.229 0.000 2.338 117 G HA2 0.567 4.495 3.960 -0.053 0.000 0.298 117 G HA3 0.567 4.495 3.960 -0.053 0.000 0.298 117 G C -1.230 173.801 174.900 0.217 0.000 1.140 117 G CA -0.338 44.939 45.100 0.295 0.000 0.860 117 G HN 0.450 nan 8.290 nan 0.000 0.470 118 L N 2.946 124.293 121.223 0.205 0.000 2.319 118 L HA 0.630 4.938 4.340 -0.053 0.000 0.281 118 L C 0.475 177.481 176.870 0.228 0.000 1.005 118 L CA -0.561 54.345 54.840 0.110 0.000 0.828 118 L CB 1.707 43.703 42.059 -0.105 0.000 1.227 118 L HN 0.580 nan 8.230 nan 0.000 0.415 119 T N 2.871 117.512 114.554 0.146 0.000 2.794 119 T HA 0.796 5.114 4.350 -0.053 0.000 0.280 119 T C -0.329 174.455 174.700 0.141 0.000 0.987 119 T CA -0.483 61.745 62.100 0.213 0.000 0.993 119 T CB 1.382 70.368 68.868 0.195 0.000 0.939 119 T HN 0.741 nan 8.240 nan 0.000 0.449 120 V N 0.104 120.081 119.914 0.105 0.000 2.925 120 V HA 0.820 4.908 4.120 -0.053 0.000 0.311 120 V C -1.386 174.713 176.094 0.008 0.000 1.104 120 V CA -1.419 60.888 62.300 0.012 0.000 0.954 120 V CB 1.439 33.086 31.823 -0.292 0.000 1.022 120 V HN 0.801 nan 8.190 nan 0.000 0.427 121 F N 2.131 122.100 119.950 0.031 0.000 2.421 121 F HA 0.871 5.366 4.527 -0.053 0.000 0.337 121 F C 0.633 176.436 175.800 0.005 0.000 1.105 121 F CA -0.317 57.723 58.000 0.067 0.000 1.049 121 F CB 2.163 41.154 39.000 -0.016 0.000 1.139 121 F HN 0.912 nan 8.300 nan 0.000 0.479 122 A N 5.194 128.119 122.820 0.175 0.000 2.702 122 A HA 0.675 4.964 4.320 -0.053 0.000 0.305 122 A C -1.184 176.507 177.584 0.179 0.000 1.213 122 A CA -0.431 51.709 52.037 0.172 0.000 0.745 122 A CB -0.081 18.997 19.000 0.131 0.000 1.161 122 A HN 0.481 nan 8.150 nan 0.000 0.445 123 I N 1.717 122.395 120.570 0.181 0.000 2.525 123 I HA 0.432 4.570 4.170 -0.053 0.000 0.301 123 I C 0.878 177.117 176.117 0.203 0.000 0.992 123 I CA -0.289 61.105 61.300 0.156 0.000 1.162 123 I CB 1.154 39.218 38.000 0.108 0.000 1.332 123 I HN 0.910 nan 8.210 nan 0.000 0.458 124 K N 3.148 123.640 120.400 0.154 0.000 1.779 124 K HA -0.258 4.030 4.320 -0.053 0.000 0.128 124 K C 1.026 177.728 176.600 0.170 0.000 1.288 124 K CA 1.351 57.728 56.287 0.149 0.000 0.398 124 K CB -0.826 31.768 32.500 0.156 0.000 0.609 124 K HN 0.467 nan 8.250 nan 0.000 0.874 125 K N 0.547 121.056 120.400 0.182 0.000 2.442 125 K HA -0.085 4.203 4.320 -0.053 0.000 0.198 125 K C 1.988 178.622 176.600 0.058 0.000 1.042 125 K CA 1.558 57.884 56.287 0.065 0.000 0.958 125 K CB -0.222 32.267 32.500 -0.018 0.000 0.766 125 K HN 0.371 nan 8.250 nan 0.000 0.474 126 Y N 1.008 121.407 120.300 0.165 0.000 2.571 126 Y HA -0.129 4.388 4.550 -0.054 0.000 0.294 126 Y C 2.151 178.194 175.900 0.238 0.000 1.141 126 Y CA 0.338 58.633 58.100 0.325 0.000 1.308 126 Y CB -0.519 38.093 38.460 0.253 0.000 1.002 126 Y HN -0.116 nan 8.280 nan 0.000 0.551 127 V N -2.553 117.492 119.914 0.218 0.000 2.720 127 V HA -0.226 3.862 4.120 -0.053 0.000 0.256 127 V C 2.237 178.356 176.094 0.041 0.000 1.082 127 V CA 1.480 63.852 62.300 0.120 0.000 1.101 127 V CB -1.367 30.499 31.823 0.071 0.000 0.693 127 V HN 0.286 nan 8.190 nan 0.000 0.479 128 A N -0.076 122.697 122.820 -0.078 0.000 2.070 128 A HA 0.011 4.299 4.320 -0.053 0.000 0.220 128 A C 1.840 179.258 177.584 -0.277 0.000 1.159 128 A CA 1.754 53.640 52.037 -0.251 0.000 0.656 128 A CB -0.865 17.856 19.000 -0.466 0.000 0.800 128 A HN 0.626 nan 8.150 nan 0.000 0.453 129 F N -0.884 119.074 119.950 0.013 0.000 2.789 129 F HA 0.193 4.689 4.527 -0.051 0.000 0.300 129 F C 1.746 177.605 175.800 0.099 0.000 1.132 129 F CA 0.123 58.150 58.000 0.045 0.000 1.404 129 F CB -0.064 38.966 39.000 0.050 0.000 1.114 129 F HN 0.096 nan 8.300 nan 0.000 0.584 130 L N 0.115 121.462 121.223 0.207 0.000 2.109 130 L HA -0.189 4.119 4.340 -0.053 0.000 0.207 130 L C 2.581 179.561 176.870 0.184 0.000 1.086 130 L CA 1.304 56.255 54.840 0.185 0.000 0.760 130 L CB -0.416 41.699 42.059 0.093 0.000 0.910 130 L HN 0.075 nan 8.230 nan 0.000 0.437 131 K N 0.293 120.759 120.400 0.110 0.000 2.002 131 K HA -0.248 4.040 4.320 -0.053 0.000 0.209 131 K C 2.144 178.807 176.600 0.106 0.000 1.048 131 K CA 1.598 57.928 56.287 0.073 0.000 0.930 131 K CB -0.132 32.388 32.500 0.033 0.000 0.714 131 K HN 0.069 nan 8.250 nan 0.000 0.438 132 L N 0.704 122.014 121.223 0.145 0.000 2.093 132 L HA -0.060 4.248 4.340 -0.053 0.000 0.208 132 L C 2.013 179.012 176.870 0.215 0.000 1.085 132 L CA 1.448 56.383 54.840 0.159 0.000 0.755 132 L CB -0.680 41.479 42.059 0.166 0.000 0.904 132 L HN 0.259 nan 8.230 nan 0.000 0.435 133 F N -0.322 119.717 119.950 0.148 0.000 2.069 133 F HA -0.244 4.251 4.527 -0.055 0.000 0.298 133 F C 2.048 177.949 175.800 0.168 0.000 1.113 133 F CA 2.027 60.146 58.000 0.198 0.000 1.214 133 F CB -0.309 38.794 39.000 0.170 0.000 0.978 133 F HN 0.039 nan 8.300 nan 0.000 0.474 134 L N -0.009 121.291 121.223 0.128 0.000 2.056 134 L HA -0.165 4.143 4.340 -0.053 0.000 0.207 134 L C 2.434 179.218 176.870 -0.143 0.000 1.078 134 L CA 1.557 56.301 54.840 -0.161 0.000 0.749 134 L CB -0.806 41.148 42.059 -0.175 0.000 0.901 134 L HN 0.174 nan 8.230 nan 0.000 0.433 135 E N -0.238 119.940 120.200 -0.036 0.000 2.085 135 E HA -0.228 4.090 4.350 -0.053 0.000 0.194 135 E C 2.150 178.750 176.600 -0.001 0.000 0.994 135 E CA 1.998 58.388 56.400 -0.017 0.000 0.801 135 E CB -0.142 29.569 29.700 0.018 0.000 0.743 135 E HN 0.610 nan 8.360 nan 0.000 0.453 136 T N -0.912 113.675 114.554 0.056 0.000 2.857 136 T HA 0.031 4.349 4.350 -0.053 0.000 0.266 136 T C 2.129 176.872 174.700 0.071 0.000 1.048 136 T CA 0.860 63.057 62.100 0.161 0.000 1.139 136 T CB -0.182 68.874 68.868 0.313 0.000 0.874 136 T HN 0.147 nan 8.240 nan 0.000 0.455 137 A N 2.055 124.791 122.820 -0.142 0.000 1.948 137 A HA -0.152 4.136 4.320 -0.053 0.000 0.220 137 A C 2.439 179.900 177.584 -0.204 0.000 1.177 137 A CA 1.641 53.356 52.037 -0.537 0.000 0.636 137 A CB -0.658 18.048 19.000 -0.491 0.000 0.815 137 A HN 0.467 nan 8.150 nan 0.000 0.449 138 E N 0.067 120.223 120.200 -0.073 0.000 2.118 138 E HA -0.172 4.147 4.350 -0.053 0.000 0.195 138 E C 1.896 178.428 176.600 -0.113 0.000 0.992 138 E CA 1.359 57.741 56.400 -0.030 0.000 0.804 138 E CB -0.235 29.454 29.700 -0.018 0.000 0.741 138 E HN 0.696 nan 8.360 nan 0.000 0.458 139 K N -0.881 119.408 120.400 -0.184 0.000 2.228 139 K HA -0.042 4.246 4.320 -0.053 0.000 0.202 139 K C 1.362 177.654 176.600 -0.514 0.000 1.051 139 K CA 0.864 56.927 56.287 -0.373 0.000 0.960 139 K CB 0.090 32.287 32.500 -0.505 0.000 0.743 139 K HN 0.242 nan 8.250 nan 0.000 0.458 140 H N -2.687 116.318 119.070 -0.109 0.000 3.400 140 H HA 0.133 4.658 4.556 -0.052 0.000 0.251 140 H C -0.730 174.431 175.328 -0.279 0.000 1.040 140 H CA -0.514 55.462 56.048 -0.120 0.000 1.175 140 H CB 0.666 30.437 29.762 0.015 0.000 1.487 140 H HN -0.063 nan 8.280 nan 0.000 0.505 141 F N 2.810 122.455 119.950 -0.508 0.000 2.371 141 F HA 0.245 4.740 4.527 -0.054 0.000 0.363 141 F C 0.096 175.667 175.800 -0.381 0.000 1.122 141 F CA -0.981 56.641 58.000 -0.631 0.000 1.129 141 F CB 0.482 38.879 39.000 -1.004 0.000 1.173 141 F HN 0.055 nan 8.300 nan 0.000 0.489 142 M N 4.671 123.750 119.600 -0.868 0.000 2.576 142 M HA -0.182 4.266 4.480 -0.053 0.000 0.200 142 M C -0.560 175.604 176.300 -0.227 0.000 0.487 142 M CA 0.321 55.228 55.300 -0.655 0.000 0.553 142 M CB -2.847 29.203 32.600 -0.915 0.000 2.042 142 M HN 0.175 nan 8.290 nan 0.000 0.758 143 V N 0.502 120.316 119.914 -0.166 0.000 2.599 143 V HA 0.400 4.488 4.120 -0.053 0.000 0.300 143 V C 1.687 177.741 176.094 -0.067 0.000 1.034 143 V CA 1.652 63.898 62.300 -0.090 0.000 1.115 143 V CB 0.902 32.683 31.823 -0.071 0.000 0.934 143 V HN 0.938 nan 8.190 nan 0.000 0.485 144 G N 3.792 112.518 108.800 -0.122 0.000 2.232 144 G HA2 -0.179 3.749 3.960 -0.053 0.000 0.226 144 G HA3 -0.179 3.749 3.960 -0.053 0.000 0.226 144 G C -0.032 174.629 174.900 -0.398 0.000 0.996 144 G CA 0.128 45.081 45.100 -0.245 0.000 0.626 144 G HN 0.776 nan 8.290 nan 0.000 0.509 145 H N -0.141 118.865 119.070 -0.106 0.000 2.676 145 H HA 0.738 5.262 4.556 -0.053 0.000 0.352 145 H C 0.555 175.827 175.328 -0.093 0.000 1.193 145 H CA -0.774 55.216 56.048 -0.097 0.000 1.243 145 H CB 0.765 30.434 29.762 -0.155 0.000 1.751 145 H HN 0.159 nan 8.280 nan 0.000 0.567 146 R N 1.031 121.572 120.500 0.069 0.000 2.316 146 R HA 0.308 4.616 4.340 -0.053 0.000 0.314 146 R C -1.041 175.259 176.300 0.001 0.000 1.069 146 R CA -0.229 55.884 56.100 0.021 0.000 0.959 146 R CB 0.410 30.740 30.300 0.050 0.000 0.987 146 R HN 0.202 nan 8.270 nan 0.000 0.446 147 V N 3.100 122.977 119.914 -0.063 0.000 2.604 147 V HA 0.224 4.313 4.120 -0.053 0.000 0.305 147 V C -0.705 175.293 176.094 -0.161 0.000 1.043 147 V CA -0.775 61.450 62.300 -0.126 0.000 0.888 147 V CB 1.776 33.445 31.823 -0.258 0.000 0.995 147 V HN 0.770 nan 8.190 nan 0.000 0.429 148 H N 3.501 122.437 119.070 -0.225 0.000 2.708 148 H HA 0.542 5.066 4.556 -0.053 0.000 0.320 148 H C -1.418 173.659 175.328 -0.418 0.000 0.991 148 H CA -0.576 55.287 56.048 -0.309 0.000 1.243 148 H CB 0.901 30.529 29.762 -0.223 0.000 1.446 148 H HN 0.623 nan 8.280 nan 0.000 0.502 149 Y N 3.809 124.093 120.300 -0.027 0.000 2.299 149 Y HA 0.164 4.682 4.550 -0.054 0.000 0.326 149 Y C -0.665 175.090 175.900 -0.241 0.000 1.164 149 Y CA -0.325 57.749 58.100 -0.043 0.000 1.234 149 Y CB 0.708 39.169 38.460 0.002 0.000 1.219 149 Y HN 0.559 nan 8.280 nan 0.000 0.497 150 Y N 1.397 121.806 120.300 0.181 0.000 2.326 150 Y HA 0.511 5.029 4.550 -0.054 0.000 0.331 150 Y C -0.714 175.041 175.900 -0.243 0.000 0.962 150 Y CA -1.101 56.944 58.100 -0.093 0.000 1.167 150 Y CB 1.289 39.690 38.460 -0.099 0.000 1.148 150 Y HN 0.226 nan 8.280 nan 0.000 0.463 151 V N 5.269 125.060 119.914 -0.206 0.000 2.334 151 V HA 0.313 4.401 4.120 -0.053 0.000 0.281 151 V C -0.651 175.215 176.094 -0.381 0.000 1.016 151 V CA -0.906 61.272 62.300 -0.203 0.000 0.832 151 V CB 0.377 32.143 31.823 -0.096 0.000 0.999 151 V HN 0.520 nan 8.190 nan 0.000 0.439 152 F N 3.422 123.201 119.950 -0.285 0.000 2.404 152 F HA 0.591 5.086 4.527 -0.053 0.000 0.358 152 F C 0.648 176.355 175.800 -0.155 0.000 1.120 152 F CA 0.079 57.880 58.000 -0.332 0.000 1.144 152 F CB 1.624 40.097 39.000 -0.879 0.000 1.133 152 F HN 0.442 nan 8.300 nan 0.000 0.495 153 T N 1.329 115.929 114.554 0.077 0.000 2.894 153 T HA 0.190 4.508 4.350 -0.053 0.000 0.309 153 T C 0.172 174.924 174.700 0.085 0.000 1.208 153 T CA -0.797 61.355 62.100 0.086 0.000 1.016 153 T CB 1.128 70.025 68.868 0.047 0.000 1.192 153 T HN 0.606 nan 8.240 nan 0.000 0.491 154 D N 2.073 122.527 120.400 0.090 0.000 2.349 154 D HA 0.037 4.645 4.640 -0.053 0.000 0.224 154 D C 0.357 176.687 176.300 0.050 0.000 1.029 154 D CA 0.423 54.464 54.000 0.070 0.000 0.879 154 D CB 0.200 41.043 40.800 0.072 0.000 0.906 154 D HN 0.590 nan 8.370 nan 0.000 0.528 155 Q N 0.036 119.864 119.800 0.046 0.000 3.230 155 Q HA 0.244 4.552 4.340 -0.053 0.000 0.303 155 Q C -2.153 173.860 176.000 0.021 0.000 0.884 155 Q CA -1.504 54.319 55.803 0.033 0.000 0.859 155 Q CB 1.988 30.748 28.738 0.036 0.000 1.432 155 Q HN -0.010 nan 8.270 nan 0.000 0.403 156 P HA -0.240 nan 4.420 nan 0.000 0.216 156 P C 0.999 178.298 177.300 -0.002 0.000 1.150 156 P CA 1.402 64.502 63.100 0.000 0.000 0.843 156 P CB 0.298 31.996 31.700 -0.003 0.000 0.787 157 A N -0.686 122.134 122.820 0.002 0.000 2.209 157 A HA 0.152 4.440 4.320 -0.053 0.000 0.212 157 A C 2.061 179.645 177.584 -0.001 0.000 1.158 157 A CA 1.352 53.389 52.037 -0.001 0.000 0.742 157 A CB -1.112 17.888 19.000 0.000 0.000 0.790 157 A HN 0.216 nan 8.150 nan 0.000 0.472 158 A N -0.688 122.133 122.820 0.003 0.000 2.308 158 A HA 0.446 4.734 4.320 -0.053 0.000 0.217 158 A C 0.671 178.256 177.584 0.002 0.000 1.216 158 A CA -0.018 52.021 52.037 0.003 0.000 0.864 158 A CB -0.167 18.839 19.000 0.010 0.000 0.902 158 A HN 0.188 nan 8.150 nan 0.000 0.499 159 V N 3.615 123.528 119.914 -0.001 0.000 2.529 159 V HA 0.139 4.227 4.120 -0.053 0.000 0.292 159 V C -1.712 174.375 176.094 -0.011 0.000 1.028 159 V CA -1.143 61.154 62.300 -0.005 0.000 1.074 159 V CB 0.404 32.218 31.823 -0.016 0.000 0.958 159 V HN 0.429 nan 8.190 nan 0.000 0.481 160 P HA 0.210 nan 4.420 nan 0.000 0.274 160 P C -0.685 176.601 177.300 -0.022 0.000 1.231 160 P CA -0.752 62.341 63.100 -0.013 0.000 0.790 160 P CB 0.733 32.429 31.700 -0.006 0.000 0.951 161 R N 2.126 122.613 120.500 -0.021 0.000 2.220 161 R HA 0.375 4.683 4.340 -0.053 0.000 0.340 161 R C -1.134 175.150 176.300 -0.028 0.000 1.076 161 R CA -0.350 55.736 56.100 -0.025 0.000 0.920 161 R CB -0.816 29.473 30.300 -0.019 0.000 1.062 161 R HN 0.226 nan 8.270 nan 0.000 0.469 162 V N 4.299 124.188 119.914 -0.040 0.000 2.555 162 V HA 0.396 4.484 4.120 -0.053 0.000 0.302 162 V C -0.085 175.984 176.094 -0.041 0.000 1.038 162 V CA -0.770 61.502 62.300 -0.046 0.000 0.887 162 V CB 2.235 34.012 31.823 -0.077 0.000 0.991 162 V HN 0.803 nan 8.190 nan 0.000 0.434 163 T N 6.570 121.106 114.554 -0.030 0.000 2.794 163 T HA 0.528 4.847 4.350 -0.053 0.000 0.296 163 T C -0.204 174.486 174.700 -0.015 0.000 0.949 163 T CA -0.037 62.051 62.100 -0.021 0.000 1.101 163 T CB 0.170 69.028 68.868 -0.018 0.000 0.905 163 T HN 0.331 nan 8.240 nan 0.000 0.516 164 L N 2.471 123.692 121.223 -0.004 0.000 2.325 164 L HA 0.597 4.905 4.340 -0.053 0.000 0.278 164 L C 1.272 178.146 176.870 0.008 0.000 1.023 164 L CA -1.205 53.648 54.840 0.022 0.000 0.811 164 L CB 1.203 43.294 42.059 0.053 0.000 1.249 164 L HN 0.711 nan 8.230 nan 0.000 0.431 165 G N 0.466 109.271 108.800 0.009 0.000 2.664 165 G HA2 0.109 4.038 3.960 -0.053 0.000 0.242 165 G HA3 0.109 4.038 3.960 -0.053 0.000 0.242 165 G C 0.094 174.984 174.900 -0.016 0.000 1.225 165 G CA -0.212 44.881 45.100 -0.011 0.000 0.849 165 G HN 0.542 nan 8.290 nan 0.000 0.581 166 T N -0.824 113.715 114.554 -0.025 0.000 2.940 166 T HA 0.392 4.710 4.350 -0.053 0.000 0.309 166 T C 1.627 176.305 174.700 -0.037 0.000 1.056 166 T CA 1.785 63.867 62.100 -0.030 0.000 1.137 166 T CB -0.006 68.845 68.868 -0.029 0.000 0.976 166 T HN 2.057 nan 8.240 nan 0.000 0.547 167 G N 3.831 112.607 108.800 -0.040 0.000 2.159 167 G HA2 -0.212 3.716 3.960 -0.053 0.000 0.256 167 G HA3 -0.212 3.716 3.960 -0.053 0.000 0.256 167 G C 0.066 174.930 174.900 -0.060 0.000 0.977 167 G CA 0.268 45.341 45.100 -0.045 0.000 0.652 167 G HN 0.849 nan 8.290 nan 0.000 0.531 168 R N 0.100 120.564 120.500 -0.060 0.000 2.561 168 R HA 0.624 4.932 4.340 -0.053 0.000 0.297 168 R C -0.030 176.225 176.300 -0.076 0.000 0.969 168 R CA -0.620 55.437 56.100 -0.071 0.000 0.879 168 R CB 1.581 31.876 30.300 -0.008 0.000 1.178 168 R HN 0.571 nan 8.270 nan 0.000 0.445 169 Q N 2.612 122.318 119.800 -0.157 0.000 2.456 169 Q HA 0.668 4.976 4.340 -0.053 0.000 0.283 169 Q C -1.636 174.276 176.000 -0.147 0.000 1.084 169 Q CA -1.071 54.596 55.803 -0.227 0.000 0.801 169 Q CB 2.496 30.963 28.738 -0.451 0.000 1.434 169 Q HN 0.543 nan 8.270 nan 0.000 0.419 170 L N 1.126 122.294 121.223 -0.092 0.000 2.409 170 L HA 0.656 4.964 4.340 -0.053 0.000 0.272 170 L C -1.557 175.298 176.870 -0.025 0.000 0.980 170 L CA -0.301 54.557 54.840 0.030 0.000 0.826 170 L CB 2.535 44.623 42.059 0.047 0.000 1.268 170 L HN 0.837 nan 8.230 nan 0.000 0.407 171 S N 3.210 118.908 115.700 -0.004 0.000 2.482 171 S HA 0.624 5.062 4.470 -0.053 0.000 0.303 171 S C -0.736 173.820 174.600 -0.073 0.000 1.091 171 S CA -0.550 57.648 58.200 -0.003 0.000 1.057 171 S CB 1.984 65.233 63.200 0.081 0.000 1.031 171 S HN 0.372 nan 8.310 nan 0.000 0.485 172 V N 4.545 124.413 119.914 -0.075 0.000 2.394 172 V HA 0.424 4.512 4.120 -0.053 0.000 0.282 172 V C -0.796 175.216 176.094 -0.137 0.000 1.031 172 V CA -0.683 61.550 62.300 -0.111 0.000 0.881 172 V CB 1.051 32.835 31.823 -0.064 0.000 0.982 172 V HN 0.620 nan 8.190 nan 0.000 0.451 173 L N 4.349 125.429 121.223 -0.238 0.000 2.325 173 L HA 0.530 4.838 4.340 -0.053 0.000 0.281 173 L C 0.115 176.954 176.870 -0.051 0.000 1.004 173 L CA -0.255 54.472 54.840 -0.189 0.000 0.823 173 L CB 1.405 43.231 42.059 -0.388 0.000 1.236 173 L HN 0.734 nan 8.230 nan 0.000 0.415 174 E N 2.416 122.620 120.200 0.006 0.000 2.313 174 E HA 0.479 4.797 4.350 -0.053 0.000 0.276 174 E C -0.721 175.933 176.600 0.089 0.000 1.031 174 E CA -0.432 55.993 56.400 0.042 0.000 0.857 174 E CB 1.568 31.284 29.700 0.026 0.000 1.040 174 E HN 0.453 nan 8.360 nan 0.000 0.408 175 V N 1.151 121.131 119.914 0.110 0.000 2.960 175 V HA 0.854 4.942 4.120 -0.053 0.000 0.315 175 V C 0.360 176.503 176.094 0.083 0.000 1.087 175 V CA -0.446 61.927 62.300 0.121 0.000 0.982 175 V CB 1.487 33.417 31.823 0.178 0.000 1.039 175 V HN 0.699 nan 8.190 nan 0.000 0.437 200 F N 2.065 121.940 119.950 -0.126 0.000 2.192 200 F HA -0.138 4.357 4.527 -0.052 0.000 0.301 200 F C 2.104 177.863 175.800 -0.068 0.000 1.079 200 F CA 1.318 59.223 58.000 -0.157 0.000 1.303 200 F CB 0.011 38.892 39.000 -0.197 0.000 1.024 200 F HN 0.090 nan 8.300 nan 0.000 0.494 201 L N -0.413 120.890 121.223 0.134 0.000 2.093 201 L HA -0.193 4.115 4.340 -0.053 0.000 0.208 201 L C 2.495 179.400 176.870 0.058 0.000 1.085 201 L CA 1.493 56.376 54.840 0.072 0.000 0.755 201 L CB -0.507 41.577 42.059 0.041 0.000 0.904 201 L HN 0.155 nan 8.230 nan 0.000 0.435 202 S N -1.642 114.091 115.700 0.055 0.000 2.470 202 S HA -0.027 4.411 4.470 -0.053 0.000 0.225 202 S C 1.530 176.182 174.600 0.086 0.000 1.006 202 S CA 0.286 58.519 58.200 0.055 0.000 0.934 202 S CB -0.037 63.186 63.200 0.039 0.000 0.778 202 S HN 0.467 nan 8.310 nan 0.000 0.517 203 E N 0.953 121.227 120.200 0.123 0.000 2.251 203 E HA 0.179 4.497 4.350 -0.053 0.000 0.194 203 E C 0.588 177.311 176.600 0.205 0.000 0.964 203 E CA 0.538 57.046 56.400 0.181 0.000 0.868 203 E CB 0.740 30.584 29.700 0.240 0.000 0.828 203 E HN 0.547 nan 8.360 nan 0.000 0.481 204 V N -1.615 118.410 119.914 0.184 0.000 3.102 204 V HA 0.324 4.412 4.120 -0.053 0.000 0.312 204 V C -0.127 176.013 176.094 0.076 0.000 1.135 204 V CA -0.849 61.552 62.300 0.167 0.000 1.022 204 V CB 2.223 34.177 31.823 0.219 0.000 1.056 204 V HN -0.203 nan 8.190 nan 0.000 0.436 205 D N -0.240 120.195 120.400 0.057 0.000 2.259 205 D HA 0.153 4.761 4.640 -0.053 0.000 0.216 205 D C -0.298 175.786 176.300 -0.361 0.000 0.961 205 D CA 1.772 55.693 54.000 -0.131 0.000 0.878 205 D CB 0.268 41.016 40.800 -0.088 0.000 1.009 205 D HN 0.648 nan 8.370 nan 0.000 0.490 206 Y N -0.265 120.069 120.300 0.056 0.000 2.524 206 Y HA 0.513 5.031 4.550 -0.053 0.000 0.344 206 Y C -0.113 175.794 175.900 0.011 0.000 1.012 206 Y CA -0.824 57.302 58.100 0.043 0.000 1.068 206 Y CB 2.196 40.691 38.460 0.058 0.000 1.249 206 Y HN -0.316 nan 8.280 nan 0.000 0.468 207 L N 2.682 123.980 121.223 0.125 0.000 2.365 207 L HA 0.731 5.039 4.340 -0.053 0.000 0.273 207 L C -1.300 175.584 176.870 0.023 0.000 1.000 207 L CA -1.070 53.753 54.840 -0.029 0.000 0.819 207 L CB 1.944 43.845 42.059 -0.263 0.000 1.284 207 L HN 0.348 nan 8.230 nan 0.000 0.418 208 V N 1.713 121.655 119.914 0.047 0.000 2.487 208 V HA 0.381 4.469 4.120 -0.053 0.000 0.298 208 V C -0.672 175.346 176.094 -0.125 0.000 1.028 208 V CA -0.578 61.773 62.300 0.084 0.000 0.860 208 V CB 1.820 33.836 31.823 0.322 0.000 0.991 208 V HN 0.811 nan 8.190 nan 0.000 0.427 209 C N 5.489 124.576 119.300 -0.355 0.000 2.293 209 C HA 0.796 5.224 4.460 -0.053 0.000 0.323 209 C C 0.104 174.887 174.990 -0.345 0.000 1.240 209 C CA -0.806 57.935 59.018 -0.461 0.000 1.497 209 C CB 0.354 27.483 27.740 -1.019 0.000 2.171 209 C HN 0.788 nan 8.230 nan 0.000 0.465 210 V N -0.064 119.763 119.914 -0.146 0.000 3.040 210 V HA 0.686 4.774 4.120 -0.053 0.000 0.312 210 V C -0.796 175.294 176.094 -0.007 0.000 1.115 210 V CA -0.513 61.751 62.300 -0.059 0.000 0.998 210 V CB 1.712 33.486 31.823 -0.081 0.000 1.042 210 V HN 0.586 nan 8.190 nan 0.000 0.433 211 D N 0.950 121.361 120.400 0.017 0.000 2.362 211 D HA 0.289 4.897 4.640 -0.053 0.000 0.242 211 D C 0.643 176.850 176.300 -0.154 0.000 1.132 211 D CA 0.140 54.102 54.000 -0.064 0.000 0.907 211 D CB 2.068 42.820 40.800 -0.081 0.000 1.195 211 D HN 0.491 nan 8.370 nan 0.000 0.429 212 V N 1.109 120.887 119.914 -0.226 0.000 3.354 212 V HA -0.069 4.019 4.120 -0.053 0.000 0.258 212 V C 0.184 176.155 176.094 -0.205 0.000 1.159 212 V CA 0.523 62.604 62.300 -0.366 0.000 1.125 212 V CB -0.144 31.545 31.823 -0.223 0.000 0.774 212 V HN 0.508 nan 8.190 nan 0.000 0.464 213 D N 1.862 122.037 120.400 -0.377 0.000 2.845 213 D HA 0.160 4.769 4.640 -0.053 0.000 0.235 213 D C 0.261 176.327 176.300 -0.390 0.000 1.158 213 D CA 0.386 53.891 54.000 -0.825 0.000 0.990 213 D CB -0.240 39.804 40.800 -1.261 0.000 1.094 213 D HN 0.558 nan 8.370 nan 0.000 0.486 214 T N -2.459 112.008 114.554 -0.145 0.000 2.792 214 T HA 0.645 4.964 4.350 -0.053 0.000 0.303 214 T C -0.970 173.725 174.700 -0.009 0.000 1.310 214 T CA -1.104 60.837 62.100 -0.266 0.000 1.007 214 T CB 2.614 71.103 68.868 -0.631 0.000 1.335 214 T HN 0.337 nan 8.240 nan 0.000 0.504 215 E N 0.403 120.500 120.200 -0.171 0.000 2.372 215 E HA 0.582 4.900 4.350 -0.053 0.000 0.279 215 E C -1.730 174.881 176.600 0.018 0.000 0.946 215 E CA -1.126 55.300 56.400 0.043 0.000 0.769 215 E CB 1.216 30.970 29.700 0.089 0.000 1.230 215 E HN 0.456 nan 8.360 nan 0.000 0.442 216 F N 1.357 121.450 119.950 0.239 0.000 2.412 216 F HA 0.382 4.878 4.527 -0.051 0.000 0.348 216 F C 1.594 177.385 175.800 -0.016 0.000 1.102 216 F CA -0.325 57.791 58.000 0.195 0.000 1.196 216 F CB 1.095 40.181 39.000 0.143 0.000 1.144 216 F HN 0.437 nan 8.300 nan 0.000 0.541 217 R N 0.231 120.675 120.500 -0.094 0.000 2.394 217 R HA 0.183 4.491 4.340 -0.053 0.000 0.220 217 R C -0.483 175.431 176.300 -0.645 0.000 0.887 217 R CA 0.030 55.962 56.100 -0.281 0.000 1.034 217 R CB 0.571 30.784 30.300 -0.145 0.000 1.179 217 R HN 0.568 nan 8.270 nan 0.000 0.561 218 D N -0.774 119.229 120.400 -0.661 0.000 2.692 218 D HA 0.037 4.646 4.640 -0.053 0.000 0.303 218 D C -1.391 174.874 176.300 -0.058 0.000 1.278 218 D CA -0.804 52.975 54.000 -0.367 0.000 0.852 218 D CB 0.994 41.728 40.800 -0.110 0.000 1.375 218 D HN -0.036 nan 8.370 nan 0.000 0.453 219 H N -0.156 118.964 119.070 0.085 0.000 3.167 219 H HA 0.318 4.842 4.556 -0.054 0.000 0.306 219 H C -0.814 174.589 175.328 0.124 0.000 0.965 219 H CA 0.816 56.951 56.048 0.146 0.000 1.408 219 H CB 0.256 30.101 29.762 0.139 0.000 1.406 219 H HN -0.071 nan 8.280 nan 0.000 0.576 220 V N 6.178 125.919 119.914 -0.289 0.000 2.447 220 V HA 0.530 4.618 4.120 -0.053 0.000 0.292 220 V C 0.661 176.412 176.094 -0.572 0.000 1.021 220 V CA 0.208 62.444 62.300 -0.107 0.000 0.850 220 V CB 1.275 33.322 31.823 0.374 0.000 1.005 220 V HN 1.043 nan 8.190 nan 0.000 0.426 221 G N 2.159 110.602 108.800 -0.595 0.000 3.135 221 G HA2 0.518 4.446 3.960 -0.053 0.000 0.278 221 G HA3 0.518 4.446 3.960 -0.053 0.000 0.278 221 G C 0.879 175.434 174.900 -0.575 0.000 1.302 221 G CA 0.221 44.947 45.100 -0.623 0.000 0.880 221 G HN 0.828 nan 8.290 nan 0.000 0.574 222 V N -0.493 119.048 119.914 -0.622 0.000 2.867 222 V HA -0.059 4.029 4.120 -0.053 0.000 0.260 222 V C 2.324 177.893 176.094 -0.875 0.000 1.099 222 V CA 2.387 64.098 62.300 -0.982 0.000 1.122 222 V CB -0.646 30.428 31.823 -1.248 0.000 0.708 222 V HN 0.754 nan 8.190 nan 0.000 0.490 223 E N 2.914 122.736 120.200 -0.630 0.000 2.273 223 E HA -0.287 4.031 4.350 -0.053 0.000 0.198 223 E C 2.017 178.202 176.600 -0.690 0.000 1.002 223 E CA 2.397 58.376 56.400 -0.702 0.000 0.828 223 E CB -0.820 28.108 29.700 -1.287 0.000 0.747 223 E HN 0.894 nan 8.360 nan 0.000 0.491 224 I N -1.518 118.589 120.570 -0.771 0.000 2.876 224 I HA 0.108 4.246 4.170 -0.053 0.000 0.264 224 I C 1.064 176.686 176.117 -0.825 0.000 1.204 224 I CA -0.136 60.595 61.300 -0.948 0.000 1.485 224 I CB -0.129 37.186 38.000 -1.141 0.000 1.103 224 I HN -0.150 nan 8.210 nan 0.000 0.446 225 L N 1.970 122.733 121.223 -0.766 0.000 2.416 225 L HA 0.390 4.698 4.340 -0.053 0.000 0.272 225 L C 0.253 176.955 176.870 -0.280 0.000 1.161 225 L CA 0.440 54.831 54.840 -0.748 0.000 0.845 225 L CB 0.890 42.085 42.059 -1.440 0.000 1.119 225 L HN 0.271 nan 8.230 nan 0.000 0.464 226 T N 1.834 116.402 114.554 0.024 0.000 2.717 226 T HA 0.204 4.522 4.350 -0.053 0.000 0.315 226 T C -2.384 172.574 174.700 0.429 0.000 1.746 226 T CA -0.657 61.603 62.100 0.267 0.000 1.001 226 T CB 1.342 70.311 68.868 0.168 0.000 1.673 226 T HN 0.191 nan 8.240 nan 0.000 0.498 227 P HA 0.150 nan 4.420 nan 0.000 0.216 227 P C -0.286 177.134 177.300 0.200 0.000 1.150 227 P CA 0.726 63.970 63.100 0.241 0.000 0.837 227 P CB 0.181 31.978 31.700 0.160 0.000 0.786 228 L N -1.177 120.164 121.223 0.197 0.000 2.562 228 L HA 0.472 4.780 4.340 -0.053 0.000 0.266 228 L C -1.468 175.502 176.870 0.167 0.000 0.949 228 L CA -1.190 53.718 54.840 0.113 0.000 0.879 228 L CB 0.876 42.986 42.059 0.085 0.000 1.278 228 L HN -0.152 nan 8.230 nan 0.000 0.404 229 F N 2.326 122.305 119.950 0.048 0.000 2.588 229 F HA 1.037 5.530 4.527 -0.056 0.000 0.314 229 F C 0.060 175.845 175.800 -0.025 0.000 1.069 229 F CA -0.522 57.470 58.000 -0.014 0.000 0.931 229 F CB 1.654 40.596 39.000 -0.096 0.000 1.260 229 F HN 0.613 nan 8.300 nan 0.000 0.465 230 G N 0.071 108.946 108.800 0.125 0.000 2.714 230 G HA2 0.620 4.549 3.960 -0.053 0.000 0.292 230 G HA3 0.620 4.549 3.960 -0.053 0.000 0.292 230 G C -1.771 173.282 174.900 0.255 0.000 1.308 230 G CA -1.093 44.052 45.100 0.075 0.000 0.964 230 G HN 0.762 nan 8.290 nan 0.000 0.484 231 T N 0.858 115.576 114.554 0.275 0.000 2.841 231 T HA 0.419 4.737 4.350 -0.053 0.000 0.283 231 T C 0.132 174.942 174.700 0.184 0.000 1.000 231 T CA -0.352 61.816 62.100 0.113 0.000 0.977 231 T CB 1.363 70.244 68.868 0.021 0.000 0.979 231 T HN 0.334 nan 8.240 nan 0.000 0.446 232 L N 3.349 124.596 121.223 0.040 0.000 2.477 232 L HA 0.171 4.480 4.340 -0.053 0.000 0.272 232 L C 0.863 177.865 176.870 0.219 0.000 1.157 232 L CA -0.339 54.541 54.840 0.065 0.000 0.889 232 L CB -0.118 41.922 42.059 -0.031 0.000 1.158 232 L HN 0.715 nan 8.230 nan 0.000 0.473 233 H N 6.352 125.549 119.070 0.212 0.000 2.964 233 H HA 0.032 4.556 4.556 -0.053 0.000 0.328 233 H C -1.421 174.103 175.328 0.327 0.000 1.030 233 H CA -1.081 55.145 56.048 0.296 0.000 1.445 233 H CB 1.135 31.188 29.762 0.485 0.000 1.449 233 H HN 0.359 nan 8.280 nan 0.000 0.581 234 P HA -0.097 nan 4.420 nan 0.000 0.223 234 P C 0.782 178.256 177.300 0.289 0.000 1.151 234 P CA 0.894 64.155 63.100 0.267 0.000 0.787 234 P CB 0.426 31.917 31.700 -0.349 0.000 0.788 235 S N -1.590 114.270 115.700 0.268 0.000 2.527 235 S HA 0.134 4.573 4.470 -0.053 0.000 0.222 235 S C 0.885 175.145 174.600 -0.567 0.000 0.985 235 S CA 0.542 58.582 58.200 -0.267 0.000 0.921 235 S CB -0.548 62.328 63.200 -0.540 0.000 0.772 235 S HN 0.163 nan 8.310 nan 0.000 0.529 236 F N -0.592 119.440 119.950 0.137 0.000 2.798 236 F HA 0.239 4.729 4.527 -0.062 0.000 0.328 236 F C 1.343 177.266 175.800 0.206 0.000 1.098 236 F CA -1.004 57.040 58.000 0.073 0.000 1.172 236 F CB -0.108 38.842 39.000 -0.084 0.000 1.072 236 F HN 0.238 nan 8.300 nan 0.000 0.555 237 Y N -0.692 119.830 120.300 0.371 0.000 2.333 237 Y HA 0.127 4.700 4.550 0.039 0.000 0.290 237 Y C 1.840 177.962 175.900 0.371 0.000 1.144 237 Y CA 1.236 59.557 58.100 0.369 0.000 1.228 237 Y CB -1.122 37.542 38.460 0.340 0.000 0.985 237 Y HN -0.022 nan 8.280 nan 0.000 0.542 238 G N -0.042 108.576 108.800 -0.303 0.000 3.233 238 G HA2 0.183 4.111 3.960 -0.053 0.000 0.234 238 G HA3 0.183 4.111 3.960 -0.053 0.000 0.234 238 G C -0.135 174.774 174.900 0.015 0.000 1.137 238 G CA -0.129 44.901 45.100 -0.118 0.000 0.763 238 G HN 0.275 nan 8.290 nan 0.000 0.549 239 S N 0.458 116.239 115.700 0.135 0.000 2.610 239 S HA 0.505 4.943 4.470 -0.053 0.000 0.273 239 S C 0.637 175.206 174.600 -0.051 0.000 1.274 239 S CA -0.544 57.715 58.200 0.098 0.000 1.023 239 S CB 1.498 64.858 63.200 0.266 0.000 0.962 239 S HN 0.484 nan 8.310 nan 0.000 0.523 240 S N 1.480 117.062 115.700 -0.197 0.000 2.603 240 S HA 0.199 4.637 4.470 -0.053 0.000 0.268 240 S C 1.250 175.361 174.600 -0.816 0.000 1.317 240 S CA -0.775 57.215 58.200 -0.350 0.000 1.012 240 S CB 0.528 63.601 63.200 -0.210 0.000 0.926 240 S HN 0.822 nan 8.310 nan 0.000 0.539 241 R N 0.710 120.669 120.500 -0.902 0.000 2.159 241 R HA -0.111 4.197 4.340 -0.053 0.000 0.237 241 R C 1.118 177.001 176.300 -0.696 0.000 1.131 241 R CA 1.656 57.016 56.100 -1.234 0.000 0.982 241 R CB -0.660 29.371 30.300 -0.447 0.000 0.868 241 R HN 0.640 nan 8.270 nan 0.000 0.453 242 E N 1.391 121.355 120.200 -0.393 0.000 2.204 242 E HA -0.078 4.240 4.350 -0.053 0.000 0.195 242 E C 1.947 178.432 176.600 -0.193 0.000 0.990 242 E CA 1.529 57.804 56.400 -0.209 0.000 0.821 242 E CB -0.141 29.482 29.700 -0.129 0.000 0.750 242 E HN 0.561 nan 8.360 nan 0.000 0.477 243 A N 0.284 122.956 122.820 -0.248 0.000 2.119 243 A HA 0.053 4.341 4.320 -0.053 0.000 0.216 243 A C 0.559 178.113 177.584 -0.051 0.000 1.152 243 A CA -0.147 51.834 52.037 -0.094 0.000 0.708 243 A CB -0.435 18.550 19.000 -0.024 0.000 0.805 243 A HN 0.183 nan 8.150 nan 0.000 0.460 244 F N 1.224 120.946 119.950 -0.380 0.000 2.607 244 F HA 0.030 4.519 4.527 -0.063 0.000 0.374 244 F C 1.528 176.832 175.800 -0.828 0.000 1.104 244 F CA 0.386 57.842 58.000 -0.907 0.000 1.296 244 F CB 0.651 38.963 39.000 -1.147 0.000 1.085 244 F HN 0.165 nan 8.300 nan 0.000 0.584 245 T N 1.165 115.127 114.554 -0.986 0.000 3.467 245 T HA 0.184 4.503 4.350 -0.053 0.000 0.232 245 T C -0.103 174.642 174.700 0.074 0.000 0.876 245 T CA -0.385 61.509 62.100 -0.344 0.000 0.939 245 T CB -1.185 67.553 68.868 -0.217 0.000 1.165 245 T HN 0.357 nan 8.240 nan 0.000 0.615 246 Y N 0.964 121.349 120.300 0.142 0.000 2.511 246 Y HA 0.171 4.700 4.550 -0.035 0.000 0.347 246 Y C 1.191 177.168 175.900 0.128 0.000 1.257 246 Y CA -1.200 57.015 58.100 0.193 0.000 1.469 246 Y CB 0.445 38.981 38.460 0.127 0.000 1.353 246 Y HN 0.270 nan 8.280 nan 0.000 0.617 247 E N 1.551 121.908 120.200 0.262 0.000 2.366 247 E HA -0.012 4.306 4.350 -0.053 0.000 0.266 247 E C -0.014 176.717 176.600 0.219 0.000 1.015 247 E CA 0.022 56.512 56.400 0.149 0.000 0.906 247 E CB 0.532 30.255 29.700 0.039 0.000 0.979 247 E HN 0.388 nan 8.360 nan 0.000 0.443 248 R N 3.615 124.245 120.500 0.217 0.000 2.365 248 R HA 0.190 4.498 4.340 -0.053 0.000 0.223 248 R C -0.047 176.425 176.300 0.286 0.000 0.899 248 R CA 0.009 56.290 56.100 0.302 0.000 1.059 248 R CB 0.036 30.450 30.300 0.191 0.000 1.086 248 R HN 0.409 nan 8.270 nan 0.000 0.522 249 R N 1.692 122.268 120.500 0.127 0.000 2.267 249 R HA 0.157 4.465 4.340 -0.053 0.000 0.319 249 R C -1.669 174.453 176.300 -0.297 0.000 1.067 249 R CA -1.601 54.459 56.100 -0.066 0.000 0.936 249 R CB 0.631 30.901 30.300 -0.050 0.000 1.006 249 R HN -0.167 nan 8.270 nan 0.000 0.452 250 P HA -0.162 nan 4.420 nan 0.000 0.223 250 P C 0.395 177.465 177.300 -0.383 0.000 1.144 250 P CA 1.052 63.533 63.100 -1.032 0.000 0.783 250 P CB 0.339 31.555 31.700 -0.806 0.000 0.771 251 Q N -1.041 118.623 119.800 -0.226 0.000 2.436 251 Q HA 0.028 4.337 4.340 -0.053 0.000 0.209 251 Q C 0.917 176.887 176.000 -0.050 0.000 0.965 251 Q CA 0.511 56.249 55.803 -0.109 0.000 0.910 251 Q CB -0.356 28.334 28.738 -0.080 0.000 0.980 251 Q HN 0.125 nan 8.270 nan 0.000 0.491 252 S N -0.587 115.095 115.700 -0.031 0.000 2.525 252 S HA 0.142 4.580 4.470 -0.053 0.000 0.290 252 S C 0.683 175.324 174.600 0.068 0.000 1.152 252 S CA -0.706 57.511 58.200 0.029 0.000 1.072 252 S CB 1.025 64.240 63.200 0.024 0.000 1.027 252 S HN 0.012 nan 8.310 nan 0.000 0.500 253 Q N 2.550 122.407 119.800 0.096 0.000 2.437 253 Q HA 0.046 4.354 4.340 -0.053 0.000 0.210 253 Q C 1.672 177.722 176.000 0.084 0.000 0.972 253 Q CA 1.251 57.122 55.803 0.113 0.000 0.903 253 Q CB -0.531 28.299 28.738 0.153 0.000 0.967 253 Q HN 0.778 nan 8.270 nan 0.000 0.486 254 A N -0.504 122.301 122.820 -0.025 0.000 2.275 254 A HA -0.004 4.284 4.320 -0.053 0.000 0.212 254 A C 0.285 177.834 177.584 -0.057 0.000 1.201 254 A CA -0.488 51.440 52.037 -0.182 0.000 0.843 254 A CB -0.359 18.261 19.000 -0.633 0.000 0.873 254 A HN 0.261 nan 8.150 nan 0.000 0.492 255 Y N 0.940 121.184 120.300 -0.094 0.000 2.717 255 Y HA 0.341 4.860 4.550 -0.051 0.000 0.330 255 Y C -0.377 175.472 175.900 -0.084 0.000 1.217 255 Y CA -0.331 57.732 58.100 -0.062 0.000 1.506 255 Y CB -0.047 38.390 38.460 -0.038 0.000 1.268 255 Y HN 0.207 nan 8.280 nan 0.000 0.561 256 I N 9.480 129.727 120.570 -0.537 0.000 2.478 256 I HA 0.320 4.458 4.170 -0.053 0.000 0.287 256 I C -2.283 173.452 176.117 -0.636 0.000 1.042 256 I CA -2.272 58.632 61.300 -0.659 0.000 1.067 256 I CB 2.096 39.747 38.000 -0.581 0.000 1.233 256 I HN 0.511 nan 8.210 nan 0.000 0.431 257 P HA 0.132 nan 4.420 nan 0.000 0.274 257 P C 0.067 177.334 177.300 -0.055 0.000 1.256 257 P CA -0.433 62.492 63.100 -0.292 0.000 0.795 257 P CB 0.986 32.581 31.700 -0.176 0.000 1.038 258 K N 0.772 121.182 120.400 0.017 0.000 2.280 258 K HA -0.120 4.168 4.320 -0.053 0.000 0.202 258 K C 0.865 177.468 176.600 0.005 0.000 1.047 258 K CA 1.464 57.766 56.287 0.026 0.000 0.942 258 K CB -0.687 31.824 32.500 0.019 0.000 0.739 258 K HN 0.593 nan 8.250 nan 0.000 0.457 259 D N -0.072 120.326 120.400 -0.004 0.000 2.342 259 D HA 0.030 4.638 4.640 -0.053 0.000 0.221 259 D C 0.051 176.347 176.300 -0.006 0.000 1.101 259 D CA -0.021 53.974 54.000 -0.009 0.000 0.837 259 D CB 0.040 40.834 40.800 -0.009 0.000 0.938 259 D HN 0.096 nan 8.370 nan 0.000 0.508 260 E N -0.442 119.761 120.200 0.005 0.000 2.320 260 E HA 0.650 4.968 4.350 -0.053 0.000 0.264 260 E C -0.328 176.351 176.600 0.132 0.000 0.923 260 E CA -1.212 55.192 56.400 0.007 0.000 0.796 260 E CB 2.116 31.766 29.700 -0.083 0.000 1.262 260 E HN 0.182 nan 8.360 nan 0.000 0.428 261 G N 1.524 110.400 108.800 0.126 0.000 2.931 261 G HA2 -0.094 3.834 3.960 -0.053 0.000 0.675 261 G HA3 -0.094 3.834 3.960 -0.053 0.000 0.675 261 G C -0.533 174.511 174.900 0.240 0.000 1.339 261 G CA -0.679 44.611 45.100 0.317 0.000 0.866 261 G HN 0.511 nan 8.290 nan 0.000 0.616 262 D N 0.364 120.859 120.400 0.158 0.000 2.320 262 D HA 0.245 4.853 4.640 -0.053 0.000 0.228 262 D C 0.791 176.844 176.300 -0.412 0.000 0.978 262 D CA 1.309 55.198 54.000 -0.185 0.000 0.905 262 D CB 0.278 41.014 40.800 -0.107 0.000 1.051 262 D HN 0.356 nan 8.370 nan 0.000 0.471 263 F N -1.329 118.712 119.950 0.153 0.000 2.650 263 F HA 0.343 4.830 4.527 -0.067 0.000 0.320 263 F C -0.850 174.481 175.800 -0.783 0.000 1.091 263 F CA -1.379 56.453 58.000 -0.280 0.000 0.962 263 F CB 1.664 40.329 39.000 -0.558 0.000 1.363 263 F HN -0.290 nan 8.300 nan 0.000 0.482 264 Y N 1.802 121.468 120.300 -1.057 0.000 2.417 264 Y HA 0.458 4.981 4.550 -0.046 0.000 0.336 264 Y C -1.223 174.455 175.900 -0.369 0.000 0.961 264 Y CA -1.061 56.502 58.100 -0.895 0.000 1.215 264 Y CB 0.181 37.787 38.460 -1.424 0.000 1.120 264 Y HN 0.369 nan 8.280 nan 0.000 0.499 265 Y N 5.928 126.017 120.300 -0.352 0.000 2.301 265 Y HA 0.313 4.839 4.550 -0.040 0.000 0.325 265 Y C 0.456 176.265 175.900 -0.152 0.000 1.203 265 Y CA -0.920 57.107 58.100 -0.123 0.000 1.255 265 Y CB 0.951 39.372 38.460 -0.066 0.000 1.232 265 Y HN 0.518 nan 8.280 nan 0.000 0.501 266 M N 0.571 120.313 119.600 0.235 0.000 2.233 266 M HA 0.522 4.970 4.480 -0.053 0.000 0.355 266 M C 0.935 177.368 176.300 0.221 0.000 1.191 266 M CA -0.353 55.087 55.300 0.233 0.000 1.101 266 M CB 1.383 34.072 32.600 0.148 0.000 1.592 266 M HN 0.808 nan 8.290 nan 0.000 0.461 267 G N 1.837 110.746 108.800 0.182 0.000 2.470 267 G HA2 -0.064 3.865 3.960 -0.053 0.000 0.220 267 G HA3 -0.064 3.865 3.960 -0.053 0.000 0.220 267 G C 1.167 176.261 174.900 0.323 0.000 1.121 267 G CA 0.842 46.062 45.100 0.200 0.000 0.766 267 G HN 0.934 nan 8.290 nan 0.000 0.553 268 A N -0.806 122.169 122.820 0.258 0.000 2.206 268 A HA 0.494 4.783 4.320 -0.053 0.000 0.211 268 A C 0.419 178.216 177.584 0.354 0.000 1.158 268 A CA 0.064 52.235 52.037 0.222 0.000 0.761 268 A CB -0.174 18.889 19.000 0.104 0.000 0.801 268 A HN 0.484 nan 8.150 nan 0.000 0.473 269 F N 0.261 120.367 119.950 0.260 0.000 3.240 269 F HA 0.448 4.943 4.527 -0.052 0.000 0.370 269 F C -1.389 174.587 175.800 0.294 0.000 1.271 269 F CA -1.549 56.602 58.000 0.252 0.000 1.224 269 F CB 0.715 39.925 39.000 0.350 0.000 1.624 269 F HN 0.177 nan 8.300 nan 0.000 0.658 270 F N 3.152 123.348 119.950 0.410 0.000 2.685 270 F HA 1.042 5.536 4.527 -0.055 0.000 0.315 270 F C -0.445 175.052 175.800 -0.505 0.000 1.126 270 F CA -0.667 57.242 58.000 -0.151 0.000 0.950 270 F CB 1.656 40.532 39.000 -0.206 0.000 1.360 270 F HN 0.509 nan 8.300 nan 0.000 0.469 271 G N -0.962 107.102 108.800 -1.226 0.000 2.341 271 G HA2 0.681 4.609 3.960 -0.053 0.000 0.299 271 G HA3 0.681 4.609 3.960 -0.053 0.000 0.299 271 G C -0.944 173.530 174.900 -0.710 0.000 1.274 271 G CA -0.074 44.472 45.100 -0.924 0.000 0.853 271 G HN 2.036 nan 8.290 nan 0.000 0.493 272 G N -1.280 107.467 108.800 -0.088 0.000 2.345 272 G HA2 0.604 4.533 3.960 -0.053 0.000 0.285 272 G HA3 0.604 4.533 3.960 -0.053 0.000 0.285 272 G C 0.083 175.160 174.900 0.294 0.000 1.297 272 G CA 0.857 46.066 45.100 0.181 0.000 0.875 272 G HN 2.138 nan 8.290 nan 0.000 0.506 273 S N -0.671 115.143 115.700 0.191 0.000 2.576 273 S HA 0.322 4.760 4.470 -0.053 0.000 0.272 273 S C 1.640 176.203 174.600 -0.062 0.000 1.352 273 S CA 0.295 58.449 58.200 -0.077 0.000 1.021 273 S CB 1.412 64.536 63.200 -0.128 0.000 0.887 273 S HN 1.392 nan 8.310 nan 0.000 0.542 274 V N 2.114 121.962 119.914 -0.111 0.000 2.332 274 V HA -0.238 3.850 4.120 -0.053 0.000 0.248 274 V C 2.928 178.992 176.094 -0.051 0.000 1.055 274 V CA 2.412 64.664 62.300 -0.080 0.000 1.038 274 V CB -1.348 30.445 31.823 -0.049 0.000 0.651 274 V HN 1.037 nan 8.190 nan 0.000 0.450 275 Q N -0.295 119.478 119.800 -0.045 0.000 2.096 275 Q HA -0.245 4.063 4.340 -0.053 0.000 0.204 275 Q C 2.236 178.219 176.000 -0.027 0.000 0.982 275 Q CA 1.884 57.671 55.803 -0.026 0.000 0.850 275 Q CB -0.078 28.647 28.738 -0.021 0.000 0.901 275 Q HN 0.626 nan 8.270 nan 0.000 0.422 276 E N -0.187 120.000 120.200 -0.022 0.000 2.107 276 E HA -0.107 4.211 4.350 -0.053 0.000 0.191 276 E C 2.181 178.744 176.600 -0.061 0.000 0.982 276 E CA 0.986 57.376 56.400 -0.016 0.000 0.809 276 E CB -0.052 29.662 29.700 0.024 0.000 0.756 276 E HN 0.266 nan 8.360 nan 0.000 0.459 277 V N 1.720 121.599 119.914 -0.058 0.000 2.427 277 V HA -0.250 3.838 4.120 -0.053 0.000 0.248 277 V C 2.375 178.415 176.094 -0.090 0.000 1.051 277 V CA 1.655 63.916 62.300 -0.064 0.000 1.048 277 V CB -0.468 31.317 31.823 -0.063 0.000 0.666 277 V HN 0.250 nan 8.190 nan 0.000 0.456 278 Q N -0.510 119.248 119.800 -0.071 0.000 2.119 278 Q HA -0.155 4.153 4.340 -0.053 0.000 0.201 278 Q C 2.491 178.436 176.000 -0.092 0.000 0.972 278 Q CA 1.194 56.962 55.803 -0.057 0.000 0.847 278 Q CB -0.182 28.547 28.738 -0.015 0.000 0.903 278 Q HN 0.590 nan 8.270 nan 0.000 0.433 279 R N 0.590 121.029 120.500 -0.101 0.000 2.083 279 R HA -0.143 4.166 4.340 -0.053 0.000 0.237 279 R C 2.408 178.535 176.300 -0.287 0.000 1.137 279 R CA 1.237 57.265 56.100 -0.119 0.000 0.951 279 R CB -0.492 29.776 30.300 -0.053 0.000 0.851 279 R HN 0.257 nan 8.270 nan 0.000 0.434 280 L N 0.915 121.838 121.223 -0.501 0.000 2.017 280 L HA -0.191 4.117 4.340 -0.053 0.000 0.208 280 L C 2.464 178.966 176.870 -0.612 0.000 1.073 280 L CA 2.130 56.346 54.840 -1.039 0.000 0.745 280 L CB -0.511 40.992 42.059 -0.926 0.000 0.894 280 L HN 0.359 nan 8.230 nan 0.000 0.432 281 T N -2.951 111.404 114.554 -0.333 0.000 2.857 281 T HA -0.230 4.088 4.350 -0.053 0.000 0.266 281 T C 1.971 176.591 174.700 -0.133 0.000 1.048 281 T CA 1.117 63.092 62.100 -0.207 0.000 1.139 281 T CB -0.435 68.370 68.868 -0.106 0.000 0.874 281 T HN 0.344 nan 8.240 nan 0.000 0.455 282 R N 1.449 121.884 120.500 -0.107 0.000 2.083 282 R HA -0.016 4.293 4.340 -0.053 0.000 0.237 282 R C 2.709 178.985 176.300 -0.041 0.000 1.137 282 R CA 1.570 57.650 56.100 -0.032 0.000 0.951 282 R CB -0.812 29.471 30.300 -0.029 0.000 0.851 282 R HN 0.491 nan 8.270 nan 0.000 0.434 283 A N 0.185 122.945 122.820 -0.100 0.000 1.877 283 A HA -0.177 4.112 4.320 -0.053 0.000 0.216 283 A C 2.498 180.052 177.584 -0.050 0.000 1.186 283 A CA 1.576 53.592 52.037 -0.035 0.000 0.620 283 A CB -0.977 18.056 19.000 0.054 0.000 0.822 283 A HN 0.609 nan 8.150 nan 0.000 0.443 284 C N -1.555 117.669 119.300 -0.128 0.000 2.413 284 C HA -0.102 4.326 4.460 -0.053 0.000 0.276 284 C C 2.656 177.555 174.990 -0.151 0.000 1.248 284 C CA 1.319 60.256 59.018 -0.135 0.000 1.742 284 C CB -1.551 26.087 27.740 -0.171 0.000 2.017 284 C HN 0.820 nan 8.230 nan 0.000 0.481 285 H N 1.084 120.042 119.070 -0.187 0.000 2.321 285 H HA -0.122 4.401 4.556 -0.054 0.000 0.300 285 H C 2.219 177.465 175.328 -0.136 0.000 1.087 285 H CA 2.022 57.973 56.048 -0.162 0.000 1.319 285 H CB -0.468 29.219 29.762 -0.124 0.000 1.379 285 H HN 0.542 nan 8.280 nan 0.000 0.501 286 Q N -0.270 119.401 119.800 -0.215 0.000 2.061 286 Q HA -0.140 4.168 4.340 -0.053 0.000 0.204 286 Q C 2.566 178.464 176.000 -0.170 0.000 0.984 286 Q CA 1.446 57.113 55.803 -0.227 0.000 0.846 286 Q CB -0.238 28.431 28.738 -0.114 0.000 0.902 286 Q HN 0.592 nan 8.270 nan 0.000 0.421 287 A N 0.810 123.558 122.820 -0.119 0.000 1.902 287 A HA -0.198 4.090 4.320 -0.053 0.000 0.217 287 A C 2.072 179.572 177.584 -0.140 0.000 1.181 287 A CA 1.530 53.529 52.037 -0.064 0.000 0.623 287 A CB -0.517 18.517 19.000 0.058 0.000 0.818 287 A HN 0.303 nan 8.150 nan 0.000 0.443 288 M N -1.253 118.140 119.600 -0.344 0.000 2.159 288 M HA -0.130 4.318 4.480 -0.053 0.000 0.263 288 M C 2.368 178.580 176.300 -0.147 0.000 1.063 288 M CA 1.625 56.737 55.300 -0.315 0.000 1.110 288 M CB -0.444 31.958 32.600 -0.330 0.000 1.374 288 M HN 0.415 nan 8.290 nan 0.000 0.411 289 M N -0.602 118.886 119.600 -0.188 0.000 2.117 289 M HA -0.169 4.279 4.480 -0.053 0.000 0.262 289 M C 2.168 178.414 176.300 -0.090 0.000 1.065 289 M CA 1.209 56.417 55.300 -0.154 0.000 1.114 289 M CB -0.509 31.944 32.600 -0.246 0.000 1.361 289 M HN 0.118 nan 8.290 nan 0.000 0.408 290 V N 0.531 120.398 119.914 -0.078 0.000 2.255 290 V HA -0.293 3.795 4.120 -0.053 0.000 0.247 290 V C 1.760 177.847 176.094 -0.011 0.000 1.051 290 V CA 2.097 64.375 62.300 -0.037 0.000 1.018 290 V CB -0.758 31.052 31.823 -0.022 0.000 0.641 290 V HN 0.379 nan 8.190 nan 0.000 0.445 291 D N -0.555 119.852 120.400 0.013 0.000 2.116 291 D HA -0.235 4.373 4.640 -0.053 0.000 0.193 291 D C 2.220 178.531 176.300 0.018 0.000 0.998 291 D CA 1.769 55.793 54.000 0.040 0.000 0.836 291 D CB -0.252 40.614 40.800 0.109 0.000 0.951 291 D HN 0.557 nan 8.370 nan 0.000 0.449 292 Q N -0.087 119.714 119.800 0.002 0.000 2.084 292 Q HA -0.124 4.184 4.340 -0.053 0.000 0.202 292 Q C 1.991 177.986 176.000 -0.008 0.000 0.978 292 Q CA 1.549 57.351 55.803 -0.002 0.000 0.844 292 Q CB -0.109 28.622 28.738 -0.012 0.000 0.898 292 Q HN 0.233 nan 8.270 nan 0.000 0.426 293 A N 0.876 123.686 122.820 -0.017 0.000 2.019 293 A HA -0.144 4.144 4.320 -0.053 0.000 0.219 293 A C 1.489 179.066 177.584 -0.012 0.000 1.164 293 A CA 1.450 53.477 52.037 -0.017 0.000 0.644 293 A CB -0.319 18.666 19.000 -0.024 0.000 0.805 293 A HN 0.427 nan 8.150 nan 0.000 0.449 294 N N -0.770 117.925 118.700 -0.008 0.000 2.336 294 N HA 0.172 4.881 4.740 -0.053 0.000 0.189 294 N C 1.047 176.553 175.510 -0.006 0.000 1.113 294 N CA 0.932 53.977 53.050 -0.008 0.000 0.858 294 N CB 0.304 38.787 38.487 -0.006 0.000 0.970 294 N HN 0.602 nan 8.380 nan 0.000 0.471 295 G N 1.146 109.944 108.800 -0.003 0.000 2.160 295 G HA2 -0.274 3.654 3.960 -0.053 0.000 0.251 295 G HA3 -0.274 3.654 3.960 -0.053 0.000 0.251 295 G C -0.035 174.866 174.900 0.002 0.000 1.008 295 G CA 0.250 45.349 45.100 -0.002 0.000 0.724 295 G HN 0.420 nan 8.290 nan 0.000 0.514 296 I N -0.522 120.054 120.570 0.010 0.000 2.608 296 I HA 0.723 4.861 4.170 -0.053 0.000 0.295 296 I C -1.034 175.106 176.117 0.038 0.000 1.049 296 I CA -1.310 59.999 61.300 0.014 0.000 1.063 296 I CB 1.969 39.972 38.000 0.005 0.000 1.248 296 I HN 0.040 nan 8.210 nan 0.000 0.424 297 E N 6.107 126.330 120.200 0.038 0.000 2.185 297 E HA 0.611 4.929 4.350 -0.053 0.000 0.261 297 E C -0.803 175.816 176.600 0.032 0.000 0.879 297 E CA -0.576 55.869 56.400 0.075 0.000 0.756 297 E CB 1.770 31.526 29.700 0.094 0.000 1.152 297 E HN 0.680 nan 8.360 nan 0.000 0.416 298 A N 3.815 126.671 122.820 0.061 0.000 2.531 298 A HA 0.045 4.333 4.320 -0.053 0.000 0.236 298 A C 1.427 178.872 177.584 -0.231 0.000 1.062 298 A CA 0.389 52.393 52.037 -0.056 0.000 0.760 298 A CB 0.503 19.439 19.000 -0.105 0.000 0.995 298 A HN 0.832 nan 8.150 nan 0.000 0.501 299 V N 1.897 121.660 119.914 -0.251 0.000 2.324 299 V HA -0.203 3.885 4.120 -0.053 0.000 0.250 299 V C 1.124 176.690 176.094 -0.880 0.000 1.060 299 V CA 2.106 64.118 62.300 -0.479 0.000 1.042 299 V CB -0.387 31.246 31.823 -0.316 0.000 0.650 299 V HN 0.871 nan 8.190 nan 0.000 0.450 300 W N -0.672 120.460 121.300 -0.281 0.000 2.570 300 W HA 0.447 5.077 4.660 -0.049 0.000 0.410 300 W C 1.113 177.549 176.519 -0.139 0.000 0.889 300 W CA 0.088 57.294 57.345 -0.232 0.000 2.386 300 W CB -0.170 29.319 29.460 0.048 0.000 1.228 300 W HN 0.553 nan 8.180 nan 0.000 0.692 301 H N -1.170 118.026 119.070 0.210 0.000 1.452 301 H HA -0.341 4.184 4.556 -0.052 0.000 0.090 301 H C 1.199 176.684 175.328 0.261 0.000 0.910 301 H CA 1.593 57.759 56.048 0.197 0.000 1.901 301 H CB -1.091 28.756 29.762 0.141 0.000 2.257 301 H HN -0.043 nan 8.280 nan 0.000 0.961 302 D N 0.434 121.029 120.400 0.325 0.000 2.123 302 D HA -0.127 4.482 4.640 -0.053 0.000 0.196 302 D C 2.008 178.397 176.300 0.149 0.000 0.992 302 D CA 1.700 55.810 54.000 0.183 0.000 0.833 302 D CB -0.436 40.406 40.800 0.069 0.000 0.954 302 D HN 0.547 nan 8.370 nan 0.000 0.455 303 E N 0.258 120.567 120.200 0.183 0.000 2.110 303 E HA -0.145 4.174 4.350 -0.053 0.000 0.193 303 E C 1.847 178.490 176.600 0.072 0.000 0.988 303 E CA 1.113 57.581 56.400 0.114 0.000 0.804 303 E CB 0.119 29.930 29.700 0.185 0.000 0.745 303 E HN 0.046 nan 8.360 nan 0.000 0.458 304 S N -0.310 115.473 115.700 0.138 0.000 2.370 304 S HA -0.181 4.257 4.470 -0.053 0.000 0.226 304 S C 1.628 176.160 174.600 -0.113 0.000 1.033 304 S CA 1.517 59.741 58.200 0.040 0.000 1.011 304 S CB -0.417 62.772 63.200 -0.019 0.000 0.852 304 S HN 0.460 nan 8.310 nan 0.000 0.457 305 H N 0.480 119.561 119.070 0.018 0.000 2.389 305 H HA 0.055 4.580 4.556 -0.051 0.000 0.299 305 H C 2.064 177.358 175.328 -0.056 0.000 1.081 305 H CA 1.173 57.211 56.048 -0.015 0.000 1.345 305 H CB -0.287 29.462 29.762 -0.021 0.000 1.393 305 H HN 0.158 nan 8.280 nan 0.000 0.520 306 L N 0.794 122.008 121.223 -0.016 0.000 2.012 306 L HA -0.201 4.108 4.340 -0.053 0.000 0.210 306 L C 1.736 178.562 176.870 -0.075 0.000 1.073 306 L CA 1.715 56.464 54.840 -0.151 0.000 0.748 306 L CB -0.606 41.300 42.059 -0.254 0.000 0.891 306 L HN 0.284 nan 8.230 nan 0.000 0.431 307 N N -0.261 118.401 118.700 -0.063 0.000 2.120 307 N HA -0.227 4.482 4.740 -0.053 0.000 0.188 307 N C 1.864 177.309 175.510 -0.108 0.000 1.024 307 N CA 1.324 54.355 53.050 -0.031 0.000 0.852 307 N CB -0.104 38.340 38.487 -0.071 0.000 1.003 307 N HN 0.261 nan 8.380 nan 0.000 0.424 308 K N 0.884 121.205 120.400 -0.132 0.000 2.063 308 K HA -0.162 4.126 4.320 -0.053 0.000 0.208 308 K C 1.978 178.557 176.600 -0.036 0.000 1.048 308 K CA 1.127 57.336 56.287 -0.130 0.000 0.928 308 K CB -0.775 31.673 32.500 -0.085 0.000 0.713 308 K HN 0.188 nan 8.250 nan 0.000 0.442 309 Y N 0.590 120.843 120.300 -0.077 0.000 2.145 309 Y HA -0.095 4.422 4.550 -0.055 0.000 0.286 309 Y C 1.647 177.539 175.900 -0.014 0.000 1.145 309 Y CA 1.858 59.949 58.100 -0.015 0.000 1.148 309 Y CB -0.075 38.314 38.460 -0.117 0.000 0.981 309 Y HN 0.011 nan 8.280 nan 0.000 0.507 310 L N -0.579 120.653 121.223 0.015 0.000 2.291 310 L HA -0.149 4.159 4.340 -0.053 0.000 0.214 310 L C 2.238 179.044 176.870 -0.107 0.000 1.120 310 L CA 0.493 55.255 54.840 -0.130 0.000 0.799 310 L CB -0.518 41.274 42.059 -0.445 0.000 0.925 310 L HN 0.319 nan 8.230 nan 0.000 0.446 311 L N -0.095 121.080 121.223 -0.081 0.000 2.017 311 L HA -0.142 4.166 4.340 -0.053 0.000 0.208 311 L C 2.542 179.253 176.870 -0.265 0.000 1.073 311 L CA 1.784 56.540 54.840 -0.140 0.000 0.745 311 L CB -0.384 41.566 42.059 -0.183 0.000 0.894 311 L HN 0.101 nan 8.230 nan 0.000 0.432 312 R N -1.142 119.167 120.500 -0.318 0.000 2.280 312 R HA 0.169 4.478 4.340 -0.053 0.000 0.195 312 R C -0.147 175.705 176.300 -0.746 0.000 0.935 312 R CA 0.251 56.065 56.100 -0.477 0.000 1.033 312 R CB -0.465 29.543 30.300 -0.486 0.000 0.964 312 R HN 0.510 nan 8.270 nan 0.000 0.489 313 H N 0.449 119.219 119.070 -0.500 0.000 2.917 313 H HA 0.243 4.767 4.556 -0.054 0.000 0.279 313 H C -0.568 174.524 175.328 -0.393 0.000 1.211 313 H CA -0.670 55.090 56.048 -0.481 0.000 1.534 313 H CB 0.871 30.196 29.762 -0.727 0.000 1.581 313 H HN -0.373 nan 8.280 nan 0.000 0.510 314 K N 3.498 123.662 120.400 -0.393 0.000 2.448 314 K HA 0.120 4.408 4.320 -0.053 0.000 0.278 314 K C -2.345 174.141 176.600 -0.190 0.000 1.009 314 K CA -1.709 54.216 56.287 -0.603 0.000 0.995 314 K CB 0.292 31.921 32.500 -1.452 0.000 0.917 314 K HN 0.427 nan 8.250 nan 0.000 0.481 315 P HA 0.038 nan 4.420 nan 0.000 0.271 315 P C 0.502 178.030 177.300 0.380 0.000 1.218 315 P CA -0.111 63.099 63.100 0.183 0.000 0.780 315 P CB 0.408 32.210 31.700 0.170 0.000 0.901 316 T N -1.298 113.423 114.554 0.278 0.000 3.081 316 T HA 0.142 4.460 4.350 -0.053 0.000 0.255 316 T C 0.518 175.351 174.700 0.222 0.000 1.113 316 T CA 0.531 62.796 62.100 0.276 0.000 1.082 316 T CB -0.044 68.947 68.868 0.204 0.000 0.939 316 T HN 0.355 nan 8.240 nan 0.000 0.506 317 K N 0.348 120.873 120.400 0.208 0.000 2.508 317 K HA 0.671 4.959 4.320 -0.053 0.000 0.260 317 K C -1.842 174.829 176.600 0.119 0.000 0.949 317 K CA -0.895 55.451 56.287 0.098 0.000 0.834 317 K CB 3.205 35.677 32.500 -0.048 0.000 1.365 317 K HN -0.117 nan 8.250 nan 0.000 0.437 318 V N 3.210 123.135 119.914 0.018 0.000 2.540 318 V HA 0.396 4.484 4.120 -0.053 0.000 0.302 318 V C -0.433 175.514 176.094 -0.245 0.000 1.035 318 V CA -0.958 61.334 62.300 -0.014 0.000 0.873 318 V CB 1.478 33.288 31.823 -0.022 0.000 0.992 318 V HN 0.554 nan 8.190 nan 0.000 0.428 319 L N 4.015 125.045 121.223 -0.320 0.000 2.326 319 L HA 0.475 4.783 4.340 -0.053 0.000 0.278 319 L C 0.971 177.582 176.870 -0.433 0.000 1.092 319 L CA -0.108 54.404 54.840 -0.546 0.000 0.810 319 L CB 1.550 43.100 42.059 -0.848 0.000 1.153 319 L HN 0.843 nan 8.230 nan 0.000 0.439 320 S N 2.382 117.746 115.700 -0.561 0.000 2.617 320 S HA 0.233 4.671 4.470 -0.053 0.000 0.259 320 S C -1.937 172.431 174.600 -0.388 0.000 1.301 320 S CA -1.034 56.630 58.200 -0.894 0.000 0.984 320 S CB 0.503 62.529 63.200 -1.956 0.000 0.954 320 S HN 0.469 nan 8.310 nan 0.000 0.572 321 P HA 0.056 nan 4.420 nan 0.000 0.239 321 P C 0.692 177.988 177.300 -0.006 0.000 1.184 321 P CA 0.595 63.677 63.100 -0.029 0.000 0.760 321 P CB -0.182 31.576 31.700 0.096 0.000 0.884 322 E N -1.075 118.997 120.200 -0.213 0.000 2.171 322 E HA -0.225 4.093 4.350 -0.053 0.000 0.197 322 E C 1.043 177.503 176.600 -0.233 0.000 0.997 322 E CA 1.276 57.508 56.400 -0.279 0.000 0.810 322 E CB -0.631 28.860 29.700 -0.349 0.000 0.738 322 E HN 0.438 nan 8.360 nan 0.000 0.467 323 Y N -0.757 119.541 120.300 -0.005 0.000 2.544 323 Y HA 0.129 4.645 4.550 -0.057 0.000 0.286 323 Y C 0.463 176.617 175.900 0.423 0.000 1.141 323 Y CA 0.143 58.338 58.100 0.158 0.000 1.299 323 Y CB 0.695 39.076 38.460 -0.131 0.000 1.030 323 Y HN -0.022 nan 8.280 nan 0.000 0.543 324 L N -0.030 121.415 121.223 0.370 0.000 2.628 324 L HA 0.206 4.514 4.340 -0.053 0.000 0.258 324 L C -1.364 175.602 176.870 0.159 0.000 1.027 324 L CA -0.944 54.058 54.840 0.270 0.000 0.910 324 L CB 0.314 42.567 42.059 0.323 0.000 1.157 324 L HN 0.141 nan 8.230 nan 0.000 0.452 325 W N 3.496 124.715 121.300 -0.134 0.000 2.578 325 W HA 0.529 5.146 4.660 -0.071 0.000 0.364 325 W C -0.950 175.470 176.519 -0.165 0.000 1.144 325 W CA -0.438 56.819 57.345 -0.147 0.000 1.242 325 W CB 2.078 31.425 29.460 -0.189 0.000 1.382 325 W HN 0.489 nan 8.180 nan 0.000 0.625 326 D N 2.475 122.379 120.400 -0.825 0.000 2.358 326 D HA 0.068 4.676 4.640 -0.053 0.000 0.253 326 D C 0.563 176.599 176.300 -0.441 0.000 1.288 326 D CA -0.136 53.571 54.000 -0.488 0.000 0.950 326 D CB 1.534 42.055 40.800 -0.464 0.000 1.197 326 D HN 0.491 nan 8.370 nan 0.000 0.550 327 Q N 2.378 122.132 119.800 -0.077 0.000 2.123 327 Q HA -0.160 4.148 4.340 -0.053 0.000 0.199 327 Q C 1.603 177.640 176.000 0.063 0.000 0.966 327 Q CA 1.158 57.042 55.803 0.136 0.000 0.845 327 Q CB 0.365 29.195 28.738 0.153 0.000 0.907 327 Q HN 0.616 nan 8.270 nan 0.000 0.439 328 Q N -0.011 119.784 119.800 -0.007 0.000 2.046 328 Q HA -0.193 4.115 4.340 -0.053 0.000 0.200 328 Q C 2.060 178.047 176.000 -0.020 0.000 0.975 328 Q CA 1.326 57.129 55.803 0.001 0.000 0.836 328 Q CB -0.090 28.641 28.738 -0.011 0.000 0.896 328 Q HN 0.417 nan 8.270 nan 0.000 0.428 329 L N -0.080 121.092 121.223 -0.085 0.000 2.141 329 L HA -0.026 4.282 4.340 -0.053 0.000 0.209 329 L C 1.482 178.297 176.870 -0.091 0.000 1.094 329 L CA 1.557 56.335 54.840 -0.103 0.000 0.763 329 L CB 0.163 42.124 42.059 -0.164 0.000 0.908 329 L HN 0.320 nan 8.230 nan 0.000 0.437 330 L N -2.052 119.107 121.223 -0.107 0.000 3.086 330 L HA 0.451 4.759 4.340 -0.053 0.000 0.274 330 L C 1.176 178.240 176.870 0.323 0.000 1.184 330 L CA 0.086 54.918 54.840 -0.014 0.000 1.002 330 L CB -0.023 41.764 42.059 -0.453 0.000 1.383 330 L HN 0.333 nan 8.230 nan 0.000 0.582 331 G N 0.886 109.875 108.800 0.315 0.000 2.539 331 G HA2 -0.334 3.594 3.960 -0.053 0.000 0.256 331 G HA3 -0.334 3.594 3.960 -0.053 0.000 0.256 331 G C -1.127 174.134 174.900 0.601 0.000 1.233 331 G CA 0.186 45.518 45.100 0.385 0.000 0.936 331 G HN 0.193 nan 8.290 nan 0.000 0.571 332 W N 3.277 124.707 121.300 0.217 0.000 2.330 332 W HA 0.554 5.178 4.660 -0.059 0.000 0.286 332 W C -2.002 174.519 176.519 0.003 0.000 1.019 332 W CA -1.994 55.383 57.345 0.053 0.000 1.485 332 W CB -0.189 29.280 29.460 0.016 0.000 1.457 332 W HN 0.713 nan 8.180 nan 0.000 0.359 333 P HA 0.301 nan 4.420 nan 0.000 0.274 333 P C 0.689 178.067 177.300 0.129 0.000 1.246 333 P CA 0.012 63.234 63.100 0.204 0.000 0.795 333 P CB 1.056 32.902 31.700 0.243 0.000 1.006 334 A N 1.119 123.976 122.820 0.062 0.000 2.019 334 A HA -0.113 4.175 4.320 -0.053 0.000 0.219 334 A C 2.051 179.639 177.584 0.008 0.000 1.164 334 A CA 1.507 53.546 52.037 0.003 0.000 0.644 334 A CB -1.294 17.698 19.000 -0.014 0.000 0.805 334 A HN 0.402 nan 8.150 nan 0.000 0.449 335 V N -0.119 119.810 119.914 0.025 0.000 2.913 335 V HA 0.048 4.136 4.120 -0.053 0.000 0.260 335 V C 0.576 176.683 176.094 0.021 0.000 1.098 335 V CA 0.851 63.138 62.300 -0.021 0.000 1.121 335 V CB -0.443 31.383 31.823 0.004 0.000 0.714 335 V HN 0.447 nan 8.190 nan 0.000 0.487 336 L N 0.940 122.180 121.223 0.028 0.000 2.259 336 L HA 0.424 4.732 4.340 -0.053 0.000 0.288 336 L C 1.400 178.401 176.870 0.218 0.000 1.051 336 L CA -0.196 54.659 54.840 0.025 0.000 0.824 336 L CB 0.894 42.753 42.059 -0.333 0.000 1.206 336 L HN 0.113 nan 8.230 nan 0.000 0.429 337 R N 1.543 122.138 120.500 0.159 0.000 2.153 337 R HA 0.077 4.385 4.340 -0.053 0.000 0.218 337 R C 0.034 176.481 176.300 0.246 0.000 1.072 337 R CA 0.821 57.022 56.100 0.168 0.000 0.990 337 R CB 0.181 30.526 30.300 0.074 0.000 0.889 337 R HN 0.523 nan 8.270 nan 0.000 0.452 338 K N 0.597 121.073 120.400 0.127 0.000 2.469 338 K HA 0.428 4.716 4.320 -0.053 0.000 0.254 338 K C -1.121 175.313 176.600 -0.277 0.000 0.939 338 K CA -0.604 55.692 56.287 0.014 0.000 0.812 338 K CB 2.541 35.029 32.500 -0.020 0.000 1.301 338 K HN -0.118 nan 8.250 nan 0.000 0.433 339 L N 3.515 124.454 121.223 -0.474 0.000 2.324 339 L HA 0.433 4.741 4.340 -0.053 0.000 0.274 339 L C 0.890 177.561 176.870 -0.332 0.000 1.012 339 L CA -0.406 54.088 54.840 -0.578 0.000 0.859 339 L CB 1.149 42.665 42.059 -0.906 0.000 1.224 339 L HN 0.551 nan 8.230 nan 0.000 0.429 340 R N 2.231 122.588 120.500 -0.238 0.000 2.128 340 R HA 0.207 4.516 4.340 -0.053 0.000 0.211 340 R C -0.420 175.905 176.300 0.042 0.000 1.067 340 R CA 0.656 56.669 56.100 -0.145 0.000 1.010 340 R CB 0.601 30.731 30.300 -0.283 0.000 0.922 340 R HN 0.320 nan 8.270 nan 0.000 0.457 341 F N 1.120 120.971 119.950 -0.166 0.000 2.604 341 F HA 0.299 4.794 4.527 -0.054 0.000 0.316 341 F C -1.320 174.394 175.800 -0.144 0.000 1.136 341 F CA -0.850 56.999 58.000 -0.252 0.000 0.989 341 F CB 1.822 40.666 39.000 -0.261 0.000 1.258 341 F HN -0.081 nan 8.300 nan 0.000 0.451 342 T N 2.425 116.697 114.554 -0.469 0.000 2.900 342 T HA 0.847 5.165 4.350 -0.053 0.000 0.303 342 T C -0.464 173.969 174.700 -0.446 0.000 1.142 342 T CA -0.658 61.235 62.100 -0.346 0.000 1.007 342 T CB 1.476 70.252 68.868 -0.154 0.000 1.156 342 T HN 1.069 nan 8.240 nan 0.000 0.490 343 A N 1.725 124.338 122.820 -0.345 0.000 2.531 343 A HA 0.546 4.834 4.320 -0.053 0.000 0.236 343 A C 0.305 177.777 177.584 -0.187 0.000 1.062 343 A CA -0.420 51.444 52.037 -0.288 0.000 0.760 343 A CB -0.173 18.684 19.000 -0.238 0.000 0.995 343 A HN 0.907 nan 8.150 nan 0.000 0.501 344 V N 5.305 125.130 119.914 -0.149 0.000 2.439 344 V HA 0.297 4.385 4.120 -0.053 0.000 0.282 344 V C -1.577 174.519 176.094 0.003 0.000 1.039 344 V CA -0.962 61.323 62.300 -0.025 0.000 0.913 344 V CB 0.882 32.764 31.823 0.099 0.000 0.983 344 V HN 0.939 nan 8.190 nan 0.000 0.460 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.125 63.100 0.042 0.000 0.800 345 P CB 0.000 31.716 31.700 0.027 0.000 0.726