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 3jym_1_A DATA FIRST_RESID 33 DATA SEQUENCE GEENEXXXXX XXXXXXXXXX XWDTPEVGDE VEVHYTXXXX XXXXXXXXXX DATA SEQUENCE XXXXFKFKLG QGQVIKGWDQ GIKTMKKGEN ALFTIPXXXX XXXXXXXXXX DATA SEQUENCE XXXXXLQFDV ELLSWTSVRD IAKDGGIFKK ILKEGDKWEN PKDPDEVFVK DATA SEQUENCE YEARLEDGTV VSKSEGVEFT VKDGHLCPAL AKAVKTMKKG EKVLLAVKPQ DATA SEQUENCE YGFGEMGRPA AGEGGAVPPN ASLVIDLELV SWKTVTEIGD DKKILKKVLK DATA SEQUENCE E?EGYERPNE GAVVTVKITG KLQDGTVFLK KGHDEQEPFE FKTDEEAVIE DATA SEQUENCE GLDRAVLNMK KGEVALVTIP PEYAYGSTES KQDAIVPPNS TVIYEVELVS DATA SEQUENCE FVKD 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 33 G HA2 0.000 nan 3.960 nan 0.000 0.244 33 G HA3 0.000 3.973 3.960 0.022 0.000 0.244 33 G C 0.000 174.970 174.900 0.117 0.000 0.946 33 G CA 0.000 45.153 45.100 0.088 0.000 0.502 34 E N -1.279 119.002 120.200 0.135 0.000 2.310 34 E HA 0.653 5.016 4.350 0.022 0.000 0.243 34 E C -1.390 175.308 176.600 0.165 0.000 1.027 34 E CA -0.576 55.912 56.400 0.147 0.000 0.887 34 E CB 1.946 31.698 29.700 0.087 0.000 1.828 34 E HN 0.767 nan 8.360 nan 0.000 0.456 35 E N 0.560 120.809 120.200 0.082 0.000 2.363 35 E HA 0.528 4.891 4.350 0.022 0.000 0.281 35 E C -1.448 175.095 176.600 -0.095 0.000 0.953 35 E CA -0.842 55.525 56.400 -0.055 0.000 0.778 35 E CB 1.442 31.044 29.700 -0.163 0.000 1.220 35 E HN 0.289 nan 8.360 nan 0.000 0.431 36 N N 0.443 119.053 118.700 -0.149 0.000 2.697 36 N HA 0.486 5.239 4.740 0.022 0.000 0.272 36 N C -1.254 174.172 175.510 -0.141 0.000 1.381 36 N CA -0.506 52.482 53.050 -0.104 0.000 0.797 36 N CB 2.106 40.558 38.487 -0.058 0.000 1.523 36 N HN 0.795 nan 8.380 nan 0.000 0.518 55 D N 1.113 121.765 120.400 0.421 0.000 2.360 55 D HA 0.310 4.963 4.640 0.022 0.000 0.242 55 D C -0.164 176.359 176.300 0.372 0.000 1.184 55 D CA 1.225 55.462 54.000 0.395 0.000 0.930 55 D CB 1.614 42.689 40.800 0.457 0.000 1.161 55 D HN -0.318 nan 8.370 nan 0.000 0.447 56 T N 0.691 115.364 114.554 0.199 0.000 2.900 56 T HA 0.499 4.862 4.350 0.022 0.000 0.295 56 T C -2.640 171.667 174.700 -0.654 0.000 1.044 56 T CA -1.687 60.307 62.100 -0.176 0.000 0.995 56 T CB 1.568 70.385 68.868 -0.086 0.000 1.072 56 T HN 0.100 nan 8.240 nan 0.000 0.473 57 P HA 0.226 nan 4.420 nan 0.000 0.265 57 P C -0.711 176.285 177.300 -0.506 0.000 1.187 57 P CA 0.100 62.480 63.100 -1.199 0.000 0.766 57 P CB 0.463 31.586 31.700 -0.963 0.000 0.820 58 E N 0.761 120.752 120.200 -0.348 0.000 2.222 58 E HA 0.310 4.673 4.350 0.022 0.000 0.267 58 E C -0.536 175.966 176.600 -0.163 0.000 0.963 58 E CA -0.902 55.393 56.400 -0.175 0.000 0.837 58 E CB 0.661 30.319 29.700 -0.070 0.000 1.183 58 E HN 0.049 nan 8.360 nan 0.000 0.403 59 V N 2.717 122.564 119.914 -0.111 0.000 3.050 59 V HA -0.137 3.996 4.120 0.022 0.000 0.283 59 V C 1.566 177.610 176.094 -0.083 0.000 1.384 59 V CA 2.066 64.316 62.300 -0.084 0.000 1.419 59 V CB -0.902 30.894 31.823 -0.045 0.000 0.820 59 V HN 1.029 nan 8.190 nan 0.000 0.463 60 G N 3.322 112.060 108.800 -0.104 0.000 2.184 60 G HA2 -0.245 3.729 3.960 0.022 0.000 0.264 60 G HA3 -0.245 3.729 3.960 0.022 0.000 0.264 60 G C -0.042 174.790 174.900 -0.112 0.000 0.975 60 G CA 0.296 45.334 45.100 -0.103 0.000 0.642 60 G HN 0.788 nan 8.290 nan 0.000 0.536 61 D N 0.640 120.969 120.400 -0.118 0.000 2.368 61 D HA 0.417 5.070 4.640 0.022 0.000 0.240 61 D C 0.679 176.910 176.300 -0.115 0.000 1.169 61 D CA 0.173 54.131 54.000 -0.070 0.000 0.906 61 D CB 0.443 41.205 40.800 -0.064 0.000 1.187 61 D HN 0.413 nan 8.370 nan 0.000 0.435 62 E N 0.520 120.703 120.200 -0.028 0.000 1.993 62 E HA 0.270 4.633 4.350 0.022 0.000 0.271 62 E C -0.523 176.049 176.600 -0.047 0.000 1.008 62 E CA -0.580 55.774 56.400 -0.075 0.000 0.814 62 E CB 0.757 30.436 29.700 -0.035 0.000 1.098 62 E HN 0.246 nan 8.360 nan 0.000 0.407 63 V N 0.821 120.592 119.914 -0.239 0.000 2.607 63 V HA 0.396 4.530 4.120 0.022 0.000 0.289 63 V C 0.003 176.040 176.094 -0.095 0.000 1.053 63 V CA -0.644 61.551 62.300 -0.175 0.000 0.996 63 V CB 1.600 33.196 31.823 -0.379 0.000 0.995 63 V HN 0.582 nan 8.190 nan 0.000 0.476 64 E N 3.140 123.372 120.200 0.054 0.000 2.176 64 E HA 0.664 5.027 4.350 0.022 0.000 0.267 64 E C -1.178 175.490 176.600 0.114 0.000 0.893 64 E CA -0.764 55.700 56.400 0.105 0.000 0.761 64 E CB 2.145 31.911 29.700 0.110 0.000 1.133 64 E HN 1.048 nan 8.360 nan 0.000 0.409 65 V N 1.350 121.347 119.914 0.137 0.000 3.007 65 V HA 0.521 4.654 4.120 0.022 0.000 0.311 65 V C -0.989 175.064 176.094 -0.068 0.000 1.120 65 V CA -0.934 61.457 62.300 0.150 0.000 0.980 65 V CB 1.820 33.873 31.823 0.384 0.000 1.033 65 V HN 0.710 nan 8.190 nan 0.000 0.429 66 H N 3.137 122.193 119.070 -0.023 0.000 2.473 66 H HA 0.664 5.233 4.556 0.022 0.000 0.327 66 H C -0.636 174.720 175.328 0.047 0.000 1.105 66 H CA 0.225 56.177 56.048 -0.159 0.000 1.280 66 H CB 1.518 31.172 29.762 -0.179 0.000 1.450 66 H HN 0.913 nan 8.280 nan 0.000 0.492 67 Y N -0.007 120.369 120.300 0.127 0.000 2.857 67 Y HA 0.761 5.325 4.550 0.022 0.000 0.318 67 Y C -0.585 175.349 175.900 0.057 0.000 1.313 67 Y CA -0.802 57.344 58.100 0.077 0.000 1.117 67 Y CB 1.164 39.625 38.460 0.003 0.000 1.344 67 Y HN 0.558 nan 8.280 nan 0.000 0.525 88 K N 3.261 123.984 120.400 0.538 0.000 2.301 88 K HA 0.437 4.770 4.320 0.022 0.000 0.365 88 K C -2.199 174.606 176.600 0.341 0.000 1.459 88 K CA -0.460 56.066 56.287 0.398 0.000 1.166 88 K CB 0.871 33.558 32.500 0.311 0.000 1.406 88 K HN 0.712 nan 8.250 nan 0.000 0.475 89 F N -0.287 119.666 119.950 0.004 0.000 2.715 89 F HA 0.580 5.121 4.527 0.022 0.000 0.318 89 F C -1.046 174.709 175.800 -0.075 0.000 1.141 89 F CA -1.354 56.614 58.000 -0.054 0.000 0.950 89 F CB 1.109 40.038 39.000 -0.119 0.000 1.374 89 F HN 0.014 nan 8.300 nan 0.000 0.477 90 K N 2.152 122.515 120.400 -0.061 0.000 2.292 90 K HA 0.347 4.680 4.320 0.022 0.000 0.290 90 K C -0.559 175.945 176.600 -0.160 0.000 1.083 90 K CA -0.295 55.896 56.287 -0.159 0.000 0.918 90 K CB 0.587 33.030 32.500 -0.094 0.000 1.089 90 K HN 0.637 nan 8.250 nan 0.000 0.473 91 L N 2.979 123.958 121.223 -0.406 0.000 2.737 91 L HA -0.185 4.169 4.340 0.022 0.000 0.279 91 L C 1.192 177.989 176.870 -0.123 0.000 1.200 91 L CA 1.276 55.939 54.840 -0.296 0.000 0.952 91 L CB -0.059 41.803 42.059 -0.329 0.000 1.240 91 L HN 1.039 nan 8.230 nan 0.000 0.486 92 G N 2.104 110.871 108.800 -0.056 0.000 2.155 92 G HA2 -0.247 3.726 3.960 0.022 0.000 0.257 92 G HA3 -0.247 3.726 3.960 0.022 0.000 0.257 92 G C 0.587 175.450 174.900 -0.062 0.000 0.983 92 G CA 0.480 45.536 45.100 -0.073 0.000 0.676 92 G HN 0.625 nan 8.290 nan 0.000 0.528 93 Q N -0.679 119.089 119.800 -0.052 0.000 3.038 93 Q HA 0.419 4.772 4.340 0.022 0.000 0.231 93 Q C 2.188 178.157 176.000 -0.051 0.000 1.160 93 Q CA 0.378 56.152 55.803 -0.049 0.000 0.391 93 Q CB -0.515 28.192 28.738 -0.053 0.000 5.612 93 Q HN 0.508 nan 8.270 nan 0.000 0.328 94 G N 0.020 108.791 108.800 -0.048 0.000 3.141 94 G HA2 -0.046 3.927 3.960 0.022 0.000 0.218 94 G HA3 -0.046 3.927 3.960 0.022 0.000 0.218 94 G C 1.042 175.895 174.900 -0.079 0.000 1.170 94 G CA -0.033 45.032 45.100 -0.057 0.000 0.769 94 G HN 0.268 nan 8.290 nan 0.000 0.546 95 Q N -0.184 119.573 119.800 -0.072 0.000 2.187 95 Q HA 0.074 4.427 4.340 0.022 0.000 0.199 95 Q C 1.287 177.140 176.000 -0.245 0.000 0.957 95 Q CA 0.770 56.527 55.803 -0.077 0.000 0.857 95 Q CB 0.185 28.959 28.738 0.060 0.000 0.929 95 Q HN 0.508 nan 8.270 nan 0.000 0.453 96 V N -1.698 117.975 119.914 -0.401 0.000 3.103 96 V HA 0.386 4.520 4.120 0.022 0.000 0.318 96 V C 0.320 176.182 176.094 -0.386 0.000 1.114 96 V CA -1.546 60.401 62.300 -0.589 0.000 1.020 96 V CB 0.952 32.058 31.823 -1.195 0.000 1.085 96 V HN 0.262 nan 8.190 nan 0.000 0.446 97 I N -0.797 119.579 120.570 -0.323 0.000 3.136 97 I HA 0.009 4.192 4.170 0.022 0.000 0.298 97 I C 1.409 177.410 176.117 -0.192 0.000 1.232 97 I CA 0.402 61.594 61.300 -0.180 0.000 1.379 97 I CB -0.593 37.365 38.000 -0.069 0.000 1.411 97 I HN 0.750 nan 8.210 nan 0.000 0.532 98 K N 4.775 125.094 120.400 -0.136 0.000 2.448 98 K HA -0.193 4.140 4.320 0.022 0.000 0.200 98 K C 1.868 178.407 176.600 -0.100 0.000 1.045 98 K CA 1.170 57.385 56.287 -0.121 0.000 0.933 98 K CB -0.388 32.068 32.500 -0.073 0.000 0.755 98 K HN 1.018 nan 8.250 nan 0.000 0.481 99 G N 1.874 110.637 108.800 -0.061 0.000 2.833 99 G HA2 -0.272 3.701 3.960 0.022 0.000 0.186 99 G HA3 -0.272 3.701 3.960 0.022 0.000 0.186 99 G C 0.887 175.762 174.900 -0.042 0.000 1.437 99 G CA 1.052 46.156 45.100 0.007 0.000 0.813 99 G HN 0.619 nan 8.290 nan 0.000 0.663 100 W N 0.732 121.896 121.300 -0.228 0.000 2.825 100 W HA 0.101 4.774 4.660 0.022 0.000 0.243 100 W C 1.185 177.471 176.519 -0.387 0.000 1.293 100 W CA 0.744 57.888 57.345 -0.335 0.000 1.403 100 W CB -0.783 28.410 29.460 -0.445 0.000 1.134 100 W HN 0.191 nan 8.180 nan 0.000 0.666 101 D N 1.591 121.726 120.400 -0.441 0.000 2.133 101 D HA -0.237 4.416 4.640 0.022 0.000 0.192 101 D C 1.838 178.025 176.300 -0.189 0.000 1.001 101 D CA 2.018 55.839 54.000 -0.297 0.000 0.844 101 D CB -0.451 40.220 40.800 -0.214 0.000 0.944 101 D HN 0.393 nan 8.370 nan 0.000 0.447 102 Q N -0.872 118.845 119.800 -0.138 0.000 2.515 102 Q HA 0.080 4.433 4.340 0.022 0.000 0.214 102 Q C 1.342 177.325 176.000 -0.028 0.000 0.971 102 Q CA 0.502 56.263 55.803 -0.070 0.000 0.952 102 Q CB 0.391 29.108 28.738 -0.035 0.000 0.999 102 Q HN 0.229 nan 8.270 nan 0.000 0.524 103 G N -0.707 108.050 108.800 -0.072 0.000 3.215 103 G HA2 0.083 4.056 3.960 0.022 0.000 0.236 103 G HA3 0.083 4.056 3.960 0.022 0.000 0.236 103 G C 1.079 176.067 174.900 0.146 0.000 1.029 103 G CA -0.251 44.912 45.100 0.104 0.000 0.909 103 G HN 0.168 nan 8.290 nan 0.000 0.543 104 I N 1.536 122.056 120.570 -0.084 0.000 2.614 104 I HA -0.124 4.059 4.170 0.022 0.000 0.258 104 I C 2.577 178.683 176.117 -0.019 0.000 1.189 104 I CA 1.189 62.506 61.300 0.028 0.000 1.462 104 I CB 0.144 38.120 38.000 -0.041 0.000 1.092 104 I HN 0.245 nan 8.210 nan 0.000 0.442 105 K N 0.502 120.864 120.400 -0.063 0.000 2.525 105 K HA 0.005 4.338 4.320 0.022 0.000 0.192 105 K C 1.318 177.879 176.600 -0.065 0.000 1.029 105 K CA 1.251 57.466 56.287 -0.120 0.000 1.029 105 K CB -0.349 32.082 32.500 -0.116 0.000 0.814 105 K HN 0.314 nan 8.250 nan 0.000 0.503 106 T N -2.196 112.373 114.554 0.025 0.000 3.023 106 T HA 0.270 4.633 4.350 0.022 0.000 0.253 106 T C 0.741 175.484 174.700 0.072 0.000 1.038 106 T CA -0.505 61.624 62.100 0.050 0.000 0.962 106 T CB -0.027 68.893 68.868 0.088 0.000 1.018 106 T HN 0.010 nan 8.240 nan 0.000 0.521 107 M N 1.829 121.482 119.600 0.088 0.000 2.243 107 M HA 0.359 4.852 4.480 0.022 0.000 0.341 107 M C 0.024 176.377 176.300 0.087 0.000 1.130 107 M CA 0.048 55.420 55.300 0.120 0.000 1.162 107 M CB 0.793 33.508 32.600 0.190 0.000 1.497 107 M HN 0.029 nan 8.290 nan 0.000 0.456 108 K N 0.992 121.486 120.400 0.156 0.000 2.168 108 K HA 0.326 4.659 4.320 0.022 0.000 0.239 108 K C 0.513 177.286 176.600 0.288 0.000 0.999 108 K CA -0.745 55.682 56.287 0.233 0.000 0.900 108 K CB 1.375 34.014 32.500 0.233 0.000 1.111 108 K HN 0.428 nan 8.250 nan 0.000 0.452 109 K N 0.670 121.302 120.400 0.386 0.000 1.974 109 K HA -0.204 4.129 4.320 0.022 0.000 0.229 109 K C 1.966 178.676 176.600 0.183 0.000 1.038 109 K CA 2.081 58.559 56.287 0.317 0.000 1.034 109 K CB -0.853 31.744 32.500 0.161 0.000 0.742 109 K HN 0.845 nan 8.250 nan 0.000 0.446 110 G N 1.506 110.372 108.800 0.111 0.000 2.626 110 G HA2 -0.304 3.669 3.960 0.022 0.000 0.224 110 G HA3 -0.304 3.669 3.960 0.022 0.000 0.224 110 G C 0.545 175.501 174.900 0.094 0.000 1.095 110 G CA 0.745 45.893 45.100 0.080 0.000 0.738 110 G HN 0.564 nan 8.290 nan 0.000 0.600 111 E N 0.103 120.373 120.200 0.117 0.000 2.422 111 E HA 0.098 4.461 4.350 0.022 0.000 0.260 111 E C -0.723 175.940 176.600 0.105 0.000 1.108 111 E CA -0.181 56.281 56.400 0.104 0.000 0.943 111 E CB 0.182 29.952 29.700 0.116 0.000 0.961 111 E HN 0.161 nan 8.360 nan 0.000 0.443 112 N N 1.052 119.794 118.700 0.070 0.000 2.609 112 N HA 0.366 5.120 4.740 0.022 0.000 0.268 112 N C -1.864 173.643 175.510 -0.004 0.000 1.106 112 N CA -0.212 52.870 53.050 0.054 0.000 0.823 112 N CB 1.580 40.090 38.487 0.039 0.000 1.263 112 N HN 0.498 nan 8.380 nan 0.000 0.533 113 A N 1.903 124.700 122.820 -0.039 0.000 2.337 113 A HA 0.759 5.092 4.320 0.022 0.000 0.331 113 A C -1.255 176.169 177.584 -0.266 0.000 1.137 113 A CA -0.596 51.283 52.037 -0.263 0.000 0.807 113 A CB 0.983 19.620 19.000 -0.605 0.000 1.250 113 A HN 0.574 nan 8.150 nan 0.000 0.468 114 L N 1.717 122.745 121.223 -0.325 0.000 2.318 114 L HA 0.662 5.016 4.340 0.022 0.000 0.277 114 L C -1.608 175.122 176.870 -0.232 0.000 1.008 114 L CA -0.152 54.582 54.840 -0.177 0.000 0.846 114 L CB 0.152 42.157 42.059 -0.090 0.000 1.220 114 L HN 0.538 nan 8.230 nan 0.000 0.423 115 F N 2.609 122.594 119.950 0.058 0.000 2.396 115 F HA 0.493 5.033 4.527 0.022 0.000 0.343 115 F C 0.780 176.614 175.800 0.057 0.000 1.104 115 F CA -0.254 57.795 58.000 0.081 0.000 1.161 115 F CB 1.467 40.548 39.000 0.135 0.000 1.146 115 F HN 0.346 nan 8.300 nan 0.000 0.522 116 T N 5.177 119.860 114.554 0.215 0.000 2.791 116 T HA 0.508 4.871 4.350 0.022 0.000 0.288 116 T C -0.485 174.295 174.700 0.133 0.000 0.999 116 T CA -0.466 61.703 62.100 0.114 0.000 0.952 116 T CB 0.785 69.682 68.868 0.048 0.000 0.938 116 T HN 0.541 nan 8.240 nan 0.000 0.444 117 I N 3.554 124.192 120.570 0.114 0.000 2.404 117 I HA 0.738 4.921 4.170 0.022 0.000 0.293 117 I C -2.748 173.407 176.117 0.064 0.000 0.992 117 I CA -2.497 58.874 61.300 0.119 0.000 1.149 117 I CB 1.997 40.109 38.000 0.186 0.000 1.315 117 I HN 0.338 nan 8.210 nan 0.000 0.446 139 Q N 1.214 120.772 119.800 -0.403 0.000 2.306 139 Q HA 0.712 5.065 4.340 0.022 0.000 0.265 139 Q C -1.799 173.812 176.000 -0.648 0.000 1.022 139 Q CA -0.433 55.161 55.803 -0.347 0.000 0.853 139 Q CB 2.418 31.032 28.738 -0.207 0.000 1.327 139 Q HN 0.407 nan 8.270 nan 0.000 0.449 140 F N 1.495 121.375 119.950 -0.117 0.000 2.659 140 F HA 0.176 4.717 4.527 0.022 0.000 0.342 140 F C -0.538 175.227 175.800 -0.058 0.000 1.168 140 F CA -1.040 56.841 58.000 -0.199 0.000 1.003 140 F CB 1.449 40.100 39.000 -0.582 0.000 1.267 140 F HN 0.415 nan 8.300 nan 0.000 0.463 141 D N 3.935 124.406 120.400 0.119 0.000 2.344 141 D HA 0.235 4.888 4.640 0.022 0.000 0.253 141 D C -0.817 175.586 176.300 0.171 0.000 1.255 141 D CA 0.263 54.324 54.000 0.102 0.000 0.894 141 D CB 0.914 41.737 40.800 0.038 0.000 1.067 141 D HN 0.140 nan 8.370 nan 0.000 0.492 142 V N 4.804 124.851 119.914 0.222 0.000 2.357 142 V HA 0.234 4.368 4.120 0.022 0.000 0.284 142 V C 0.365 176.611 176.094 0.253 0.000 1.018 142 V CA -0.863 61.624 62.300 0.311 0.000 0.841 142 V CB 1.358 33.502 31.823 0.535 0.000 0.991 142 V HN 0.478 nan 8.190 nan 0.000 0.437 143 E N 4.121 124.458 120.200 0.228 0.000 2.046 143 E HA 0.326 4.690 4.350 0.022 0.000 0.279 143 E C -0.781 175.945 176.600 0.209 0.000 0.989 143 E CA -0.877 55.637 56.400 0.190 0.000 0.798 143 E CB 1.292 31.091 29.700 0.165 0.000 1.086 143 E HN 0.602 nan 8.360 nan 0.000 0.399 144 L N 6.186 127.540 121.223 0.218 0.000 2.433 144 L HA 0.118 4.471 4.340 0.022 0.000 0.275 144 L C -0.065 176.918 176.870 0.188 0.000 1.128 144 L CA 0.515 55.486 54.840 0.219 0.000 0.875 144 L CB 0.345 42.543 42.059 0.232 0.000 1.171 144 L HN 0.755 nan 8.230 nan 0.000 0.463 145 L N 3.067 124.383 121.223 0.155 0.000 2.129 145 L HA 0.220 4.573 4.340 0.022 0.000 0.200 145 L C 1.127 178.071 176.870 0.123 0.000 1.159 145 L CA 0.797 55.703 54.840 0.110 0.000 0.795 145 L CB -0.665 41.425 42.059 0.052 0.000 0.951 145 L HN 0.798 nan 8.230 nan 0.000 0.463 146 S N -2.078 113.692 115.700 0.118 0.000 2.823 146 S HA 0.586 5.070 4.470 0.022 0.000 0.316 146 S C -1.248 173.529 174.600 0.294 0.000 1.116 146 S CA -0.792 57.468 58.200 0.099 0.000 0.911 146 S CB 1.545 64.719 63.200 -0.043 0.000 1.276 146 S HN 0.373 nan 8.310 nan 0.000 0.565 147 W N -0.511 120.775 121.300 -0.025 0.000 3.018 147 W HA 0.742 5.415 4.660 0.022 0.000 0.352 147 W C -1.525 174.972 176.519 -0.037 0.000 1.230 147 W CA -0.730 56.585 57.345 -0.050 0.000 1.162 147 W CB 0.716 30.136 29.460 -0.067 0.000 1.483 147 W HN 0.831 nan 8.180 nan 0.000 0.584 148 T N -0.517 114.123 114.554 0.143 0.000 2.841 148 T HA 0.560 4.923 4.350 0.022 0.000 0.285 148 T C -0.421 174.396 174.700 0.195 0.000 0.991 148 T CA -0.725 61.405 62.100 0.050 0.000 0.966 148 T CB 1.100 69.975 68.868 0.012 0.000 0.962 148 T HN 0.571 nan 8.240 nan 0.000 0.438 149 S N 1.969 117.794 115.700 0.209 0.000 2.572 149 S HA 0.490 4.973 4.470 0.022 0.000 0.279 149 S C 0.100 174.766 174.600 0.110 0.000 1.341 149 S CA -0.792 57.537 58.200 0.215 0.000 1.043 149 S CB 0.568 63.890 63.200 0.203 0.000 0.887 149 S HN 0.765 nan 8.310 nan 0.000 0.516 150 V N 3.165 123.131 119.914 0.086 0.000 2.577 150 V HA 0.525 4.658 4.120 0.022 0.000 0.303 150 V C -0.401 175.768 176.094 0.125 0.000 1.042 150 V CA -0.872 61.473 62.300 0.075 0.000 0.872 150 V CB 1.567 33.385 31.823 -0.009 0.000 0.998 150 V HN 0.696 nan 8.190 nan 0.000 0.423 151 R N 2.042 122.645 120.500 0.172 0.000 2.480 151 R HA 0.408 4.761 4.340 0.022 0.000 0.306 151 R C -0.978 175.434 176.300 0.187 0.000 0.958 151 R CA -0.655 55.536 56.100 0.152 0.000 0.861 151 R CB 2.098 32.448 30.300 0.083 0.000 1.171 151 R HN 0.720 nan 8.270 nan 0.000 0.445 152 D N 4.340 124.823 120.400 0.137 0.000 2.522 152 D HA 0.091 4.744 4.640 0.022 0.000 0.218 152 D C 1.470 177.708 176.300 -0.103 0.000 1.149 152 D CA -0.283 53.689 54.000 -0.047 0.000 0.981 152 D CB 0.308 41.081 40.800 -0.045 0.000 1.041 152 D HN 0.591 nan 8.370 nan 0.000 0.518 153 I N -0.250 120.246 120.570 -0.124 0.000 2.546 153 I HA 0.002 4.185 4.170 0.022 0.000 0.255 153 I C 1.697 177.721 176.117 -0.155 0.000 1.163 153 I CA 0.583 61.814 61.300 -0.115 0.000 1.457 153 I CB 0.039 37.975 38.000 -0.107 0.000 1.092 153 I HN 0.164 nan 8.210 nan 0.000 0.434 154 A N 0.902 123.590 122.820 -0.220 0.000 2.178 154 A HA 0.140 4.473 4.320 0.022 0.000 0.211 154 A C 1.146 178.680 177.584 -0.083 0.000 1.157 154 A CA 0.074 51.998 52.037 -0.188 0.000 0.780 154 A CB -0.323 18.487 19.000 -0.316 0.000 0.828 154 A HN 0.493 nan 8.150 nan 0.000 0.476 155 K N -0.959 119.381 120.400 -0.100 0.000 3.241 155 K HA -0.154 4.179 4.320 0.022 0.000 0.270 155 K C -0.594 175.974 176.600 -0.053 0.000 1.118 155 K CA 0.795 57.045 56.287 -0.061 0.000 0.792 155 K CB -1.273 31.209 32.500 -0.030 0.000 1.283 155 K HN 0.431 nan 8.250 nan 0.000 0.480 156 D N -1.690 118.649 120.400 -0.102 0.000 2.249 156 D HA 0.111 4.764 4.640 0.022 0.000 0.371 156 D C 1.076 177.301 176.300 -0.125 0.000 1.055 156 D CA 1.016 54.981 54.000 -0.058 0.000 0.897 156 D CB 0.561 41.391 40.800 0.049 0.000 1.466 156 D HN 0.337 nan 8.370 nan 0.000 0.516 157 G N 0.820 109.426 108.800 -0.324 0.000 2.200 157 G HA2 -0.337 3.636 3.960 0.022 0.000 0.268 157 G HA3 -0.337 3.636 3.960 0.022 0.000 0.268 157 G C 1.312 175.940 174.900 -0.453 0.000 0.986 157 G CA 1.066 45.779 45.100 -0.644 0.000 0.677 157 G HN 0.497 nan 8.290 nan 0.000 0.532 158 G N -0.370 108.315 108.800 -0.193 0.000 2.422 158 G HA2 0.289 4.262 3.960 0.022 0.000 0.218 158 G HA3 0.289 4.262 3.960 0.022 0.000 0.218 158 G C 0.628 175.541 174.900 0.021 0.000 1.140 158 G CA 1.053 46.222 45.100 0.114 0.000 0.775 158 G HN 0.829 nan 8.290 nan 0.000 0.545 159 I N -0.682 119.732 120.570 -0.260 0.000 2.586 159 I HA 0.342 4.526 4.170 0.022 0.000 0.288 159 I C -1.614 174.335 176.117 -0.280 0.000 1.147 159 I CA -0.830 60.341 61.300 -0.216 0.000 1.047 159 I CB 2.357 40.188 38.000 -0.282 0.000 1.244 159 I HN -0.224 nan 8.210 nan 0.000 0.429 160 F N 5.020 124.963 119.950 -0.011 0.000 2.388 160 F HA 0.408 4.948 4.527 0.022 0.000 0.358 160 F C 0.501 176.294 175.800 -0.012 0.000 1.122 160 F CA -0.656 57.339 58.000 -0.009 0.000 1.056 160 F CB 1.506 40.509 39.000 0.005 0.000 1.155 160 F HN 0.313 nan 8.300 nan 0.000 0.461 161 K N 4.809 125.310 120.400 0.169 0.000 2.262 161 K HA 0.251 4.584 4.320 0.022 0.000 0.282 161 K C -0.547 176.112 176.600 0.099 0.000 1.066 161 K CA -0.569 55.777 56.287 0.098 0.000 0.901 161 K CB 0.606 33.133 32.500 0.044 0.000 1.089 161 K HN 0.633 nan 8.250 nan 0.000 0.476 162 K N 6.508 126.952 120.400 0.074 0.000 2.293 162 K HA 0.256 4.589 4.320 0.022 0.000 0.267 162 K C -0.878 175.742 176.600 0.034 0.000 1.010 162 K CA -0.541 55.777 56.287 0.051 0.000 0.875 162 K CB 0.704 33.225 32.500 0.036 0.000 1.106 162 K HN 0.563 nan 8.250 nan 0.000 0.450 163 I N 7.044 127.631 120.570 0.028 0.000 2.301 163 I HA 0.082 4.265 4.170 0.022 0.000 0.292 163 I C 0.749 176.859 176.117 -0.012 0.000 1.046 163 I CA -0.377 60.929 61.300 0.009 0.000 1.282 163 I CB 0.965 38.970 38.000 0.008 0.000 1.409 163 I HN 0.656 nan 8.210 nan 0.000 0.484 164 L N 5.151 126.365 121.223 -0.015 0.000 2.515 164 L HA 0.282 4.635 4.340 0.022 0.000 0.223 164 L C 0.804 177.648 176.870 -0.043 0.000 1.079 164 L CA 0.318 55.142 54.840 -0.026 0.000 0.857 164 L CB -0.087 41.965 42.059 -0.012 0.000 1.050 164 L HN 0.499 nan 8.230 nan 0.000 0.476 165 K N 1.086 121.462 120.400 -0.039 0.000 2.482 165 K HA 0.313 4.646 4.320 0.022 0.000 0.251 165 K C -0.913 175.657 176.600 -0.050 0.000 0.936 165 K CA -0.472 55.785 56.287 -0.051 0.000 0.791 165 K CB 2.119 34.596 32.500 -0.040 0.000 1.213 165 K HN -0.103 nan 8.250 nan 0.000 0.428 166 E N 1.314 121.472 120.200 -0.070 0.000 2.354 166 E HA 0.194 4.557 4.350 0.022 0.000 0.269 166 E C 0.222 176.786 176.600 -0.060 0.000 1.036 166 E CA -0.286 56.074 56.400 -0.067 0.000 0.876 166 E CB 1.212 30.856 29.700 -0.093 0.000 1.009 166 E HN 0.731 nan 8.360 nan 0.000 0.416 167 G N 2.084 110.857 108.800 -0.045 0.000 2.525 167 G HA2 0.114 4.088 3.960 0.022 0.000 0.287 167 G HA3 0.114 4.088 3.960 0.022 0.000 0.287 167 G C -0.526 174.330 174.900 -0.074 0.000 1.350 167 G CA -0.440 44.641 45.100 -0.032 0.000 1.039 167 G HN 0.434 nan 8.290 nan 0.000 0.513 168 D N 0.216 120.582 120.400 -0.058 0.000 2.163 168 D HA 0.396 5.050 4.640 0.022 0.000 0.248 168 D C 0.467 176.676 176.300 -0.152 0.000 1.035 168 D CA -0.045 53.886 54.000 -0.114 0.000 0.872 168 D CB 1.747 42.497 40.800 -0.084 0.000 1.183 168 D HN 0.575 nan 8.370 nan 0.000 0.445 169 K N 0.656 120.856 120.400 -0.333 0.000 3.126 169 K HA -0.279 4.054 4.320 0.022 0.000 0.255 169 K C -0.054 176.208 176.600 -0.563 0.000 1.579 169 K CA 0.979 56.992 56.287 -0.458 0.000 0.540 169 K CB -1.041 31.436 32.500 -0.037 0.000 0.812 169 K HN 0.544 nan 8.250 nan 0.000 0.690 170 W N 0.416 121.769 121.300 0.088 0.000 1.686 170 W HA 0.271 4.944 4.660 0.021 0.000 0.209 170 W C -0.431 176.157 176.519 0.115 0.000 0.828 170 W CA -0.392 57.006 57.345 0.088 0.000 0.960 170 W CB 0.179 29.679 29.460 0.066 0.000 0.883 170 W HN 0.234 nan 8.180 nan 0.000 0.533 171 E N 2.033 122.452 120.200 0.366 0.000 2.366 171 E HA 0.231 4.594 4.350 0.022 0.000 0.266 171 E C 0.076 176.868 176.600 0.320 0.000 1.051 171 E CA 0.086 56.696 56.400 0.350 0.000 0.884 171 E CB 0.347 30.307 29.700 0.434 0.000 1.006 171 E HN -0.108 nan 8.360 nan 0.000 0.417 172 N N 2.694 121.458 118.700 0.106 0.000 2.361 172 N HA 0.391 5.144 4.740 0.022 0.000 0.302 172 N C -2.512 172.721 175.510 -0.462 0.000 1.074 172 N CA -1.787 51.150 53.050 -0.189 0.000 0.850 172 N CB 1.048 39.458 38.487 -0.128 0.000 1.228 172 N HN 0.264 nan 8.380 nan 0.000 0.491 173 P HA 0.243 nan 4.420 nan 0.000 0.272 173 P C -0.683 176.317 177.300 -0.499 0.000 1.240 173 P CA -0.121 62.287 63.100 -1.153 0.000 0.791 173 P CB 1.339 32.044 31.700 -1.659 0.000 0.978 174 K N -0.047 120.153 120.400 -0.333 0.000 2.395 174 K HA 0.223 4.557 4.320 0.022 0.000 0.245 174 K C 0.935 177.454 176.600 -0.134 0.000 1.017 174 K CA -0.670 55.516 56.287 -0.168 0.000 0.852 174 K CB 0.817 33.268 32.500 -0.083 0.000 1.311 174 K HN 0.145 nan 8.250 nan 0.000 0.452 175 D N 1.227 121.580 120.400 -0.079 0.000 2.191 175 D HA -0.172 4.481 4.640 0.022 0.000 0.190 175 D C -1.045 175.236 176.300 -0.032 0.000 1.007 175 D CA 1.932 55.905 54.000 -0.045 0.000 0.865 175 D CB -0.865 39.925 40.800 -0.018 0.000 0.929 175 D HN 0.373 nan 8.370 nan 0.000 0.447 176 P HA 0.026 nan 4.420 nan 0.000 0.231 176 P C -0.368 176.933 177.300 0.001 0.000 1.168 176 P CA 0.290 63.392 63.100 0.002 0.000 0.779 176 P CB 0.072 31.780 31.700 0.014 0.000 0.844 177 D N 1.337 121.723 120.400 -0.023 0.000 2.571 177 D HA -0.086 4.568 4.640 0.022 0.000 0.231 177 D C 0.428 176.702 176.300 -0.043 0.000 1.133 177 D CA 0.790 54.784 54.000 -0.010 0.000 0.862 177 D CB 0.329 41.079 40.800 -0.084 0.000 1.179 177 D HN 0.196 nan 8.370 nan 0.000 0.474 178 E N 1.486 121.702 120.200 0.027 0.000 2.044 178 E HA 0.287 4.650 4.350 0.022 0.000 0.282 178 E C -0.424 176.189 176.600 0.021 0.000 1.031 178 E CA -0.706 55.691 56.400 -0.005 0.000 0.824 178 E CB 0.588 30.316 29.700 0.047 0.000 1.076 178 E HN 0.304 nan 8.360 nan 0.000 0.395 179 V N 2.140 121.960 119.914 -0.157 0.000 2.716 179 V HA 0.600 4.733 4.120 0.022 0.000 0.304 179 V C -0.588 175.542 176.094 0.061 0.000 1.053 179 V CA -0.879 61.386 62.300 -0.058 0.000 0.984 179 V CB 1.181 32.819 31.823 -0.307 0.000 1.021 179 V HN 0.562 nan 8.190 nan 0.000 0.467 180 F N 4.894 124.858 119.950 0.024 0.000 2.477 180 F HA 0.810 5.353 4.527 0.025 0.000 0.335 180 F C -0.488 175.361 175.800 0.082 0.000 1.130 180 F CA -0.564 57.466 58.000 0.050 0.000 0.948 180 F CB 1.593 40.622 39.000 0.048 0.000 1.154 180 F HN 0.760 nan 8.300 nan 0.000 0.439 181 V N 2.873 122.661 119.914 -0.211 0.000 3.159 181 V HA 0.708 4.841 4.120 0.022 0.000 0.308 181 V C -1.608 174.337 176.094 -0.248 0.000 1.190 181 V CA -1.105 61.096 62.300 -0.166 0.000 1.037 181 V CB 2.325 34.240 31.823 0.152 0.000 1.060 181 V HN 0.751 nan 8.190 nan 0.000 0.437 182 K N 1.709 122.013 120.400 -0.160 0.000 2.375 182 K HA 0.763 5.096 4.320 0.022 0.000 0.249 182 K C -1.790 174.798 176.600 -0.020 0.000 0.942 182 K CA -0.502 55.677 56.287 -0.181 0.000 0.806 182 K CB 2.503 34.894 32.500 -0.181 0.000 1.227 182 K HN 1.001 nan 8.250 nan 0.000 0.430 183 Y N -1.894 118.402 120.300 -0.006 0.000 2.689 183 Y HA 0.525 5.088 4.550 0.022 0.000 0.333 183 Y C -1.397 174.521 175.900 0.029 0.000 1.208 183 Y CA -1.184 56.927 58.100 0.019 0.000 1.055 183 Y CB 1.658 40.147 38.460 0.047 0.000 1.304 183 Y HN 0.598 nan 8.280 nan 0.000 0.455 184 E N 1.315 121.676 120.200 0.268 0.000 2.274 184 E HA 0.742 5.105 4.350 0.022 0.000 0.269 184 E C -1.815 174.923 176.600 0.230 0.000 0.891 184 E CA -0.983 55.534 56.400 0.195 0.000 0.784 184 E CB 1.847 31.593 29.700 0.077 0.000 1.225 184 E HN 1.051 nan 8.360 nan 0.000 0.412 185 A N 4.800 127.767 122.820 0.245 0.000 2.318 185 A HA 0.738 5.072 4.320 0.022 0.000 0.324 185 A C -0.582 177.072 177.584 0.118 0.000 1.170 185 A CA -0.583 51.559 52.037 0.175 0.000 0.810 185 A CB 0.933 20.040 19.000 0.179 0.000 1.198 185 A HN 0.658 nan 8.150 nan 0.000 0.484 186 R N 1.383 121.938 120.500 0.092 0.000 2.854 186 R HA 0.607 4.961 4.340 0.022 0.000 0.271 186 R C -0.799 175.536 176.300 0.059 0.000 0.994 186 R CA -0.835 55.305 56.100 0.066 0.000 0.945 186 R CB 1.669 32.003 30.300 0.056 0.000 1.194 186 R HN 0.707 nan 8.270 nan 0.000 0.476 187 L N 1.246 122.493 121.223 0.040 0.000 2.475 187 L HA 0.124 4.478 4.340 0.022 0.000 0.253 187 L C 1.663 178.555 176.870 0.037 0.000 1.198 187 L CA -0.102 54.759 54.840 0.036 0.000 0.814 187 L CB 0.383 42.453 42.059 0.019 0.000 1.134 187 L HN 0.634 nan 8.230 nan 0.000 0.478 188 E N 0.773 120.995 120.200 0.036 0.000 2.273 188 E HA -0.231 4.132 4.350 0.022 0.000 0.198 188 E C 0.647 177.262 176.600 0.026 0.000 1.002 188 E CA 1.466 57.886 56.400 0.034 0.000 0.828 188 E CB -0.095 29.625 29.700 0.033 0.000 0.747 188 E HN 0.684 nan 8.360 nan 0.000 0.491 189 D N -1.075 119.338 120.400 0.021 0.000 2.340 189 D HA 0.054 4.707 4.640 0.022 0.000 0.217 189 D C 1.151 177.461 176.300 0.016 0.000 1.081 189 D CA 0.549 54.559 54.000 0.016 0.000 0.842 189 D CB 0.377 41.184 40.800 0.012 0.000 0.934 189 D HN 0.151 nan 8.370 nan 0.000 0.511 190 G N -0.100 108.712 108.800 0.021 0.000 2.157 190 G HA2 -0.259 3.714 3.960 0.022 0.000 0.248 190 G HA3 -0.259 3.714 3.960 0.022 0.000 0.248 190 G C 0.292 175.204 174.900 0.021 0.000 0.979 190 G CA 0.249 45.362 45.100 0.022 0.000 0.650 190 G HN 0.417 nan 8.290 nan 0.000 0.529 191 T N 1.480 116.045 114.554 0.018 0.000 2.784 191 T HA 0.405 4.768 4.350 0.022 0.000 0.291 191 T C 0.844 175.557 174.700 0.021 0.000 0.942 191 T CA -0.054 62.055 62.100 0.014 0.000 1.161 191 T CB 1.890 70.762 68.868 0.007 0.000 0.885 191 T HN 0.456 nan 8.240 nan 0.000 0.534 192 V N 5.659 125.587 119.914 0.022 0.000 2.479 192 V HA 0.047 4.180 4.120 0.022 0.000 0.281 192 V C 1.474 177.585 176.094 0.028 0.000 1.031 192 V CA 0.137 62.457 62.300 0.033 0.000 1.038 192 V CB 0.561 32.403 31.823 0.031 0.000 0.981 192 V HN 0.900 nan 8.190 nan 0.000 0.478 193 V N 1.894 121.831 119.914 0.038 0.000 3.085 193 V HA 0.391 4.525 4.120 0.022 0.000 0.245 193 V C 0.689 176.812 176.094 0.047 0.000 1.114 193 V CA 0.902 63.212 62.300 0.017 0.000 1.108 193 V CB 0.801 32.611 31.823 -0.023 0.000 0.798 193 V HN 0.716 nan 8.190 nan 0.000 0.471 194 S N -0.310 115.456 115.700 0.110 0.000 2.550 194 S HA 0.693 5.176 4.470 0.022 0.000 0.270 194 S C -1.200 173.538 174.600 0.230 0.000 1.145 194 S CA -0.638 57.668 58.200 0.177 0.000 0.852 194 S CB 2.122 65.457 63.200 0.224 0.000 1.119 194 S HN 0.672 nan 8.310 nan 0.000 0.465 195 K N 1.006 121.496 120.400 0.149 0.000 2.578 195 K HA 0.614 4.947 4.320 0.022 0.000 0.269 195 K C -1.900 174.502 176.600 -0.331 0.000 0.941 195 K CA -0.454 55.791 56.287 -0.070 0.000 0.847 195 K CB 1.822 34.299 32.500 -0.038 0.000 1.397 195 K HN 0.668 nan 8.250 nan 0.000 0.422 196 S N 1.470 116.755 115.700 -0.692 0.000 2.537 196 S HA 0.303 4.787 4.470 0.022 0.000 0.270 196 S C -0.752 173.636 174.600 -0.354 0.000 1.142 196 S CA -0.619 57.279 58.200 -0.504 0.000 0.870 196 S CB 1.625 64.424 63.200 -0.669 0.000 1.112 196 S HN 0.677 nan 8.310 nan 0.000 0.466 197 E N 1.667 121.762 120.200 -0.175 0.000 2.465 197 E HA 0.350 4.713 4.350 0.022 0.000 0.195 197 E C 0.482 177.040 176.600 -0.069 0.000 1.028 197 E CA -0.040 56.296 56.400 -0.107 0.000 0.899 197 E CB 0.789 30.465 29.700 -0.040 0.000 1.032 197 E HN 0.886 nan 8.360 nan 0.000 0.468 198 G N 0.796 109.553 108.800 -0.071 0.000 2.088 198 G HA2 0.186 4.160 3.960 0.022 0.000 0.222 198 G HA3 0.186 4.160 3.960 0.022 0.000 0.222 198 G C -1.697 173.341 174.900 0.231 0.000 1.690 198 G CA -0.595 44.508 45.100 0.005 0.000 0.923 198 G HN 0.047 nan 8.290 nan 0.000 0.730 199 V N 2.115 122.165 119.914 0.227 0.000 2.924 199 V HA 0.662 4.796 4.120 0.022 0.000 0.300 199 V C -0.540 175.752 176.094 0.329 0.000 1.227 199 V CA -0.746 61.700 62.300 0.244 0.000 0.954 199 V CB 2.003 33.866 31.823 0.066 0.000 1.055 199 V HN 0.853 nan 8.190 nan 0.000 0.429 200 E N 4.868 125.257 120.200 0.315 0.000 2.231 200 E HA 0.724 5.087 4.350 0.022 0.000 0.277 200 E C -1.315 175.462 176.600 0.296 0.000 0.999 200 E CA -0.335 56.225 56.400 0.267 0.000 0.827 200 E CB 1.892 31.697 29.700 0.176 0.000 1.101 200 E HN 0.561 nan 8.360 nan 0.000 0.393 201 F N -1.845 118.146 119.950 0.067 0.000 2.686 201 F HA 0.440 4.981 4.527 0.022 0.000 0.311 201 F C -0.733 175.111 175.800 0.074 0.000 1.128 201 F CA -1.153 56.890 58.000 0.072 0.000 0.946 201 F CB 1.022 40.071 39.000 0.082 0.000 1.336 201 F HN 0.060 nan 8.300 nan 0.000 0.457 202 T N 1.970 116.633 114.554 0.182 0.000 2.832 202 T HA 0.242 4.605 4.350 0.022 0.000 0.296 202 T C 1.225 175.972 174.700 0.079 0.000 0.968 202 T CA -0.504 61.627 62.100 0.051 0.000 1.107 202 T CB 1.598 70.524 68.868 0.097 0.000 0.916 202 T HN 0.587 nan 8.240 nan 0.000 0.517 203 V N 4.204 124.046 119.914 -0.119 0.000 2.332 203 V HA -0.218 3.916 4.120 0.022 0.000 0.248 203 V C 2.638 178.822 176.094 0.150 0.000 1.055 203 V CA 1.762 64.042 62.300 -0.034 0.000 1.038 203 V CB -0.650 31.083 31.823 -0.151 0.000 0.651 203 V HN 0.904 nan 8.190 nan 0.000 0.450 204 K N -0.019 120.430 120.400 0.081 0.000 2.283 204 K HA -0.184 4.149 4.320 0.022 0.000 0.202 204 K C 1.174 177.836 176.600 0.103 0.000 1.048 204 K CA 1.796 58.128 56.287 0.075 0.000 0.948 204 K CB -0.363 32.163 32.500 0.045 0.000 0.742 204 K HN 0.376 nan 8.250 nan 0.000 0.458 205 D N 1.237 121.730 120.400 0.155 0.000 2.323 205 D HA 0.080 4.733 4.640 0.022 0.000 0.209 205 D C 1.010 177.385 176.300 0.125 0.000 0.973 205 D CA 1.119 55.203 54.000 0.139 0.000 0.874 205 D CB 0.127 41.026 40.800 0.165 0.000 0.930 205 D HN 0.495 nan 8.370 nan 0.000 0.521 206 G N 0.089 109.009 108.800 0.200 0.000 2.877 206 G HA2 -0.195 3.778 3.960 0.022 0.000 0.279 206 G HA3 -0.195 3.778 3.960 0.022 0.000 0.279 206 G C -0.637 174.082 174.900 -0.302 0.000 1.431 206 G CA -0.108 45.007 45.100 0.025 0.000 0.883 206 G HN 0.539 nan 8.290 nan 0.000 0.547 207 H N -1.283 117.350 119.070 -0.727 0.000 3.140 207 H HA 0.503 5.073 4.556 0.022 0.000 0.336 207 H C 0.516 175.516 175.328 -0.545 0.000 1.142 207 H CA 0.299 55.883 56.048 -0.774 0.000 1.308 207 H CB 0.936 29.820 29.762 -1.464 0.000 1.970 207 H HN 2.146 nan 8.280 nan 0.000 0.521 208 L N 1.976 122.709 121.223 -0.816 0.000 3.604 208 L HA -0.355 3.998 4.340 0.022 0.000 0.053 208 L C -0.365 176.232 176.870 -0.455 0.000 4.343 208 L CA 2.617 57.156 54.840 -0.501 0.000 0.628 208 L CB -1.749 40.019 42.059 -0.485 0.000 3.503 208 L HN 1.039 nan 8.230 nan 0.000 0.843 209 C N -6.018 112.982 119.300 -0.500 0.000 3.291 209 C HA 0.675 5.149 4.460 0.022 0.000 0.316 209 C C -1.345 173.434 174.990 -0.352 0.000 1.391 209 C CA -0.614 58.032 59.018 -0.620 0.000 1.394 209 C CB 0.657 27.843 27.740 -0.923 0.000 1.744 209 C HN 0.419 nan 8.230 nan 0.000 0.461 210 P HA -0.159 nan 4.420 nan 0.000 0.218 210 P C 1.774 179.018 177.300 -0.094 0.000 1.154 210 P CA 3.367 66.407 63.100 -0.100 0.000 0.872 210 P CB -0.102 31.613 31.700 0.024 0.000 0.790 211 A N -1.227 121.526 122.820 -0.111 0.000 1.948 211 A HA -0.227 4.106 4.320 0.022 0.000 0.220 211 A C 2.057 179.566 177.584 -0.124 0.000 1.177 211 A CA 1.639 53.589 52.037 -0.145 0.000 0.636 211 A CB -1.563 17.373 19.000 -0.108 0.000 0.815 211 A HN 0.082 nan 8.150 nan 0.000 0.449 212 L N -0.497 120.651 121.223 -0.125 0.000 1.976 212 L HA -0.142 4.211 4.340 0.022 0.000 0.209 212 L C 3.064 179.968 176.870 0.058 0.000 1.071 212 L CA 2.134 56.940 54.840 -0.058 0.000 0.746 212 L CB -1.288 40.686 42.059 -0.142 0.000 0.890 212 L HN 0.403 nan 8.230 nan 0.000 0.432 213 A N -0.871 121.998 122.820 0.083 0.000 1.927 213 A HA -0.297 4.036 4.320 0.022 0.000 0.220 213 A C 2.347 179.943 177.584 0.020 0.000 1.185 213 A CA 2.225 54.355 52.037 0.155 0.000 0.639 213 A CB -0.548 18.534 19.000 0.137 0.000 0.820 213 A HN 0.448 nan 8.150 nan 0.000 0.451 214 K N -0.701 119.669 120.400 -0.050 0.000 2.025 214 K HA -0.034 4.299 4.320 0.022 0.000 0.207 214 K C 2.417 178.957 176.600 -0.101 0.000 1.049 214 K CA 1.072 57.294 56.287 -0.108 0.000 0.933 214 K CB -0.352 32.020 32.500 -0.214 0.000 0.714 214 K HN 0.458 nan 8.250 nan 0.000 0.438 215 A N 1.538 124.307 122.820 -0.085 0.000 1.858 215 A HA -0.152 4.181 4.320 0.022 0.000 0.216 215 A C 2.403 179.957 177.584 -0.050 0.000 1.190 215 A CA 2.005 54.004 52.037 -0.063 0.000 0.617 215 A CB -1.025 17.951 19.000 -0.041 0.000 0.827 215 A HN 0.228 nan 8.150 nan 0.000 0.443 216 V N -2.002 117.891 119.914 -0.035 0.000 2.594 216 V HA -0.173 3.960 4.120 0.022 0.000 0.253 216 V C 1.849 177.849 176.094 -0.158 0.000 1.069 216 V CA 2.509 64.762 62.300 -0.077 0.000 1.082 216 V CB -0.845 30.939 31.823 -0.065 0.000 0.680 216 V HN 0.480 nan 8.190 nan 0.000 0.469 217 K N 0.881 121.200 120.400 -0.135 0.000 2.504 217 K HA -0.001 4.333 4.320 0.022 0.000 0.195 217 K C 1.829 178.355 176.600 -0.123 0.000 1.036 217 K CA 1.275 57.469 56.287 -0.155 0.000 0.984 217 K CB -0.106 32.327 32.500 -0.113 0.000 0.788 217 K HN 0.835 nan 8.250 nan 0.000 0.488 218 T N -2.843 111.655 114.554 -0.094 0.000 3.044 218 T HA 0.287 4.651 4.350 0.022 0.000 0.260 218 T C 0.447 175.123 174.700 -0.038 0.000 1.019 218 T CA -0.409 61.658 62.100 -0.056 0.000 0.921 218 T CB 0.170 69.014 68.868 -0.040 0.000 1.053 218 T HN -0.136 nan 8.240 nan 0.000 0.533 219 M N 1.780 121.343 119.600 -0.063 0.000 2.423 219 M HA 0.495 4.988 4.480 0.022 0.000 0.335 219 M C -0.141 176.159 176.300 -0.000 0.000 1.177 219 M CA -0.731 54.554 55.300 -0.026 0.000 1.038 219 M CB 2.001 34.588 32.600 -0.023 0.000 1.641 219 M HN -0.039 nan 8.290 nan 0.000 0.455 220 K N 1.117 121.550 120.400 0.056 0.000 2.098 220 K HA 0.307 4.640 4.320 0.022 0.000 0.244 220 K C -0.287 176.435 176.600 0.204 0.000 1.014 220 K CA -0.830 55.541 56.287 0.138 0.000 0.917 220 K CB 0.722 33.263 32.500 0.067 0.000 1.072 220 K HN 0.462 nan 8.250 nan 0.000 0.477 221 K N 0.692 121.271 120.400 0.299 0.000 2.412 221 K HA -0.023 4.310 4.320 0.022 0.000 0.284 221 K C 0.475 177.135 176.600 0.100 0.000 1.046 221 K CA 0.978 57.418 56.287 0.256 0.000 0.999 221 K CB -0.063 32.473 32.500 0.061 0.000 0.941 221 K HN 0.797 nan 8.250 nan 0.000 0.474 222 G N 2.910 111.761 108.800 0.084 0.000 2.179 222 G HA2 -0.322 3.651 3.960 0.022 0.000 0.260 222 G HA3 -0.322 3.651 3.960 0.022 0.000 0.260 222 G C 0.011 174.921 174.900 0.017 0.000 0.977 222 G CA 0.461 45.579 45.100 0.030 0.000 0.641 222 G HN 0.758 nan 8.290 nan 0.000 0.533 223 E N 1.006 121.227 120.200 0.034 0.000 2.465 223 E HA 0.322 4.686 4.350 0.022 0.000 0.260 223 E C 0.125 176.731 176.600 0.010 0.000 0.980 223 E CA 0.295 56.704 56.400 0.015 0.000 0.927 223 E CB 0.187 29.899 29.700 0.020 0.000 0.934 223 E HN 0.390 nan 8.360 nan 0.000 0.459 224 K N 3.757 124.156 120.400 -0.001 0.000 2.323 224 K HA 0.365 4.698 4.320 0.022 0.000 0.259 224 K C -0.750 175.853 176.600 0.005 0.000 0.947 224 K CA -0.815 55.473 56.287 0.001 0.000 0.819 224 K CB 1.913 34.408 32.500 -0.008 0.000 1.109 224 K HN 0.416 nan 8.250 nan 0.000 0.429 225 V N 0.394 120.319 119.914 0.017 0.000 3.074 225 V HA 0.654 4.787 4.120 0.022 0.000 0.314 225 V C -1.137 174.976 176.094 0.033 0.000 1.117 225 V CA -1.179 61.135 62.300 0.024 0.000 1.014 225 V CB 1.924 33.763 31.823 0.027 0.000 1.057 225 V HN 0.746 nan 8.190 nan 0.000 0.438 226 L N 2.219 123.464 121.223 0.036 0.000 2.356 226 L HA 0.694 5.047 4.340 0.022 0.000 0.277 226 L C -1.366 175.537 176.870 0.056 0.000 0.996 226 L CA -0.648 54.219 54.840 0.045 0.000 0.822 226 L CB 1.551 43.633 42.059 0.038 0.000 1.256 226 L HN 0.734 nan 8.230 nan 0.000 0.413 227 L N 4.911 126.169 121.223 0.059 0.000 2.329 227 L HA 0.706 5.059 4.340 0.022 0.000 0.279 227 L C -0.142 176.778 176.870 0.084 0.000 1.014 227 L CA -0.640 54.239 54.840 0.065 0.000 0.814 227 L CB 1.884 43.963 42.059 0.034 0.000 1.257 227 L HN 0.697 nan 8.230 nan 0.000 0.424 228 A N 3.877 126.772 122.820 0.125 0.000 2.273 228 A HA 0.694 5.027 4.320 0.022 0.000 0.320 228 A C -0.586 177.081 177.584 0.139 0.000 1.358 228 A CA -0.437 51.688 52.037 0.147 0.000 0.910 228 A CB 0.670 19.797 19.000 0.211 0.000 1.159 228 A HN 0.404 nan 8.150 nan 0.000 0.526 229 V N 3.882 123.859 119.914 0.104 0.000 2.459 229 V HA 0.389 4.522 4.120 0.022 0.000 0.295 229 V C -0.230 175.926 176.094 0.104 0.000 1.029 229 V CA -0.985 61.372 62.300 0.095 0.000 0.874 229 V CB 1.690 33.556 31.823 0.072 0.000 0.985 229 V HN 0.812 nan 8.190 nan 0.000 0.438 230 K N 4.529 124.997 120.400 0.113 0.000 2.098 230 K HA 0.400 4.734 4.320 0.022 0.000 0.261 230 K C -1.881 174.749 176.600 0.050 0.000 0.987 230 K CA -2.201 54.133 56.287 0.078 0.000 0.916 230 K CB 1.211 33.744 32.500 0.055 0.000 1.039 230 K HN 0.177 nan 8.250 nan 0.000 0.455 231 P HA -0.301 nan 4.420 nan 0.000 0.220 231 P C 1.238 178.503 177.300 -0.058 0.000 1.155 231 P CA 1.900 65.005 63.100 0.009 0.000 0.880 231 P CB 0.162 31.860 31.700 -0.002 0.000 0.790 232 Q N -2.654 117.044 119.800 -0.170 0.000 2.291 232 Q HA -0.154 4.200 4.340 0.022 0.000 0.205 232 Q C 0.966 176.728 176.000 -0.396 0.000 0.970 232 Q CA 1.403 57.014 55.803 -0.320 0.000 0.876 232 Q CB -0.732 27.720 28.738 -0.477 0.000 0.935 232 Q HN 0.274 nan 8.270 nan 0.000 0.455 233 Y N 0.139 120.388 120.300 -0.086 0.000 2.467 233 Y HA 0.427 4.990 4.550 0.022 0.000 0.250 233 Y C 1.533 177.324 175.900 -0.182 0.000 1.155 233 Y CA -0.271 57.754 58.100 -0.125 0.000 1.249 233 Y CB 0.604 39.001 38.460 -0.105 0.000 1.146 233 Y HN 0.236 nan 8.280 nan 0.000 0.524 234 G N -0.879 107.901 108.800 -0.033 0.000 3.380 234 G HA2 0.115 4.089 3.960 0.022 0.000 0.188 234 G HA3 0.115 4.089 3.960 0.022 0.000 0.188 234 G C 0.196 174.921 174.900 -0.291 0.000 1.892 234 G CA -0.148 44.894 45.100 -0.098 0.000 0.912 234 G HN 0.172 nan 8.290 nan 0.000 0.609 235 F N 0.944 120.879 119.950 -0.026 0.000 2.724 235 F HA 0.443 4.983 4.527 0.022 0.000 0.310 235 F C 1.443 177.220 175.800 -0.038 0.000 1.107 235 F CA 0.203 58.182 58.000 -0.036 0.000 1.218 235 F CB 1.068 40.047 39.000 -0.036 0.000 1.042 235 F HN 0.804 nan 8.300 nan 0.000 0.540 236 G N 1.183 110.046 108.800 0.104 0.000 2.520 236 G HA2 -0.310 3.663 3.960 0.022 0.000 0.248 236 G HA3 -0.310 3.663 3.960 0.022 0.000 0.248 236 G C 0.614 175.536 174.900 0.036 0.000 1.161 236 G CA 0.403 45.519 45.100 0.026 0.000 0.946 236 G HN 0.287 nan 8.290 nan 0.000 0.565 237 E N -1.070 119.141 120.200 0.019 0.000 2.201 237 E HA 0.185 4.548 4.350 0.022 0.000 0.193 237 E C 2.653 179.262 176.600 0.015 0.000 0.957 237 E CA 0.625 57.031 56.400 0.010 0.000 0.858 237 E CB -0.048 29.650 29.700 -0.003 0.000 0.816 237 E HN 0.318 nan 8.360 nan 0.000 0.475 238 M N 0.459 120.073 119.600 0.024 0.000 2.374 238 M HA 0.033 4.526 4.480 0.022 0.000 0.264 238 M C 1.177 177.487 176.300 0.018 0.000 1.067 238 M CA 1.123 56.436 55.300 0.022 0.000 1.103 238 M CB -0.799 31.822 32.600 0.035 0.000 1.402 238 M HN 0.217 nan 8.290 nan 0.000 0.444 239 G N 0.674 109.496 108.800 0.037 0.000 2.582 239 G HA2 -0.333 3.640 3.960 0.022 0.000 0.369 239 G HA3 -0.333 3.640 3.960 0.022 0.000 0.369 239 G C 0.143 175.002 174.900 -0.068 0.000 1.370 239 G CA 0.491 45.594 45.100 0.005 0.000 0.955 239 G HN 0.578 nan 8.290 nan 0.000 0.525 240 R N 0.215 120.594 120.500 -0.203 0.000 2.548 240 R HA 0.440 4.793 4.340 0.022 0.000 0.280 240 R C -2.754 173.425 176.300 -0.201 0.000 1.061 240 R CA -1.626 54.311 56.100 -0.271 0.000 0.915 240 R CB 2.497 32.366 30.300 -0.719 0.000 1.210 240 R HN 0.480 nan 8.270 nan 0.000 0.442 241 P HA 0.162 nan 4.420 nan 0.000 0.276 241 P C -0.942 176.300 177.300 -0.097 0.000 1.244 241 P CA -0.383 62.662 63.100 -0.092 0.000 0.801 241 P CB 1.034 32.700 31.700 -0.056 0.000 1.006 242 A N 1.463 124.239 122.820 -0.072 0.000 2.444 242 A HA 0.473 4.806 4.320 0.022 0.000 0.273 242 A C 0.923 178.483 177.584 -0.040 0.000 1.136 242 A CA 0.390 52.393 52.037 -0.056 0.000 0.799 242 A CB -0.603 18.371 19.000 -0.043 0.000 1.081 242 A HN 0.642 nan 8.150 nan 0.000 0.509 243 A N 2.776 125.576 122.820 -0.033 0.000 2.084 243 A HA 0.815 5.148 4.320 0.022 0.000 0.211 243 A C 0.903 178.481 177.584 -0.009 0.000 2.280 243 A CA 0.535 52.560 52.037 -0.018 0.000 1.128 243 A CB 0.050 19.041 19.000 -0.015 0.000 1.248 243 A HN 2.200 nan 8.150 nan 0.000 0.624 244 G N -0.735 108.063 108.800 -0.002 0.000 2.657 244 G HA2 0.437 4.411 3.960 0.022 0.000 0.303 244 G HA3 0.437 4.411 3.960 0.022 0.000 0.303 244 G C -1.029 173.880 174.900 0.015 0.000 1.457 244 G CA -0.221 44.882 45.100 0.004 0.000 0.982 244 G HN 0.098 nan 8.290 nan 0.000 0.583 245 E N 0.987 121.200 120.200 0.022 0.000 2.403 245 E HA 0.373 4.736 4.350 0.022 0.000 0.188 245 E C 1.491 178.099 176.600 0.014 0.000 1.056 245 E CA 0.640 57.050 56.400 0.018 0.000 0.892 245 E CB -0.054 29.659 29.700 0.023 0.000 1.049 245 E HN 1.245 nan 8.360 nan 0.000 0.465 246 G N 0.283 109.085 108.800 0.004 0.000 2.862 246 G HA2 -0.056 3.917 3.960 0.022 0.000 0.334 246 G HA3 -0.056 3.917 3.960 0.022 0.000 0.334 246 G C 0.331 175.213 174.900 -0.030 0.000 0.154 246 G CA 0.415 45.500 45.100 -0.024 0.000 1.240 246 G HN 0.350 nan 8.290 nan 0.000 0.465 247 G N 0.985 109.753 108.800 -0.054 0.000 2.566 247 G HA2 0.856 4.829 3.960 0.022 0.000 0.311 247 G HA3 0.856 4.829 3.960 0.022 0.000 0.311 247 G C 0.151 174.987 174.900 -0.106 0.000 1.322 247 G CA 0.278 45.343 45.100 -0.057 0.000 0.969 247 G HN 1.781 nan 8.290 nan 0.000 0.490 248 A N 1.041 123.805 122.820 -0.094 0.000 2.546 248 A HA 0.444 4.777 4.320 0.022 0.000 0.243 248 A C 0.322 177.818 177.584 -0.148 0.000 1.063 248 A CA 0.069 52.034 52.037 -0.121 0.000 0.757 248 A CB 0.292 19.244 19.000 -0.081 0.000 0.991 248 A HN 0.966 nan 8.150 nan 0.000 0.503 249 V N 6.107 125.881 119.914 -0.233 0.000 2.350 249 V HA 0.257 4.390 4.120 0.022 0.000 0.276 249 V C -2.196 173.824 176.094 -0.124 0.000 1.028 249 V CA -1.551 60.624 62.300 -0.209 0.000 0.860 249 V CB 1.226 32.811 31.823 -0.397 0.000 0.990 249 V HN 0.749 nan 8.190 nan 0.000 0.453 250 P HA 0.111 nan 4.420 nan 0.000 0.262 250 P C -2.427 174.861 177.300 -0.020 0.000 1.199 250 P CA -0.771 62.307 63.100 -0.037 0.000 0.763 250 P CB -0.253 31.436 31.700 -0.019 0.000 0.790 251 P HA -0.255 nan 4.420 nan 0.000 0.264 251 P C 0.268 177.575 177.300 0.011 0.000 1.139 251 P CA 1.145 64.247 63.100 0.004 0.000 0.754 251 P CB -0.132 31.567 31.700 -0.002 0.000 0.737 252 N N -2.022 116.692 118.700 0.023 0.000 2.753 252 N HA -0.223 4.530 4.740 0.022 0.000 0.251 252 N C 0.140 175.667 175.510 0.027 0.000 1.097 252 N CA 1.407 54.469 53.050 0.020 0.000 0.786 252 N CB -1.886 36.605 38.487 0.007 0.000 1.137 252 N HN 0.616 nan 8.380 nan 0.000 0.566 253 A N 0.112 122.955 122.820 0.037 0.000 2.371 253 A HA 0.574 4.907 4.320 0.022 0.000 0.257 253 A C 0.689 178.311 177.584 0.064 0.000 1.089 253 A CA 0.015 52.078 52.037 0.043 0.000 0.794 253 A CB 0.637 19.658 19.000 0.034 0.000 1.029 253 A HN 0.173 nan 8.150 nan 0.000 0.488 254 S N 0.065 115.801 115.700 0.060 0.000 2.632 254 S HA 0.681 5.164 4.470 0.022 0.000 0.271 254 S C -0.322 174.326 174.600 0.079 0.000 1.260 254 S CA -0.308 57.935 58.200 0.073 0.000 1.010 254 S CB 0.550 63.791 63.200 0.069 0.000 0.965 254 S HN 0.520 nan 8.310 nan 0.000 0.534 255 L N 1.326 122.603 121.223 0.090 0.000 2.388 255 L HA 0.700 5.053 4.340 0.022 0.000 0.264 255 L C -1.282 175.637 176.870 0.083 0.000 0.998 255 L CA -0.929 53.967 54.840 0.094 0.000 0.817 255 L CB 1.981 44.113 42.059 0.121 0.000 1.338 255 L HN 0.292 nan 8.230 nan 0.000 0.414 256 V N 3.352 123.312 119.914 0.077 0.000 2.483 256 V HA 0.516 4.649 4.120 0.022 0.000 0.297 256 V C -0.413 175.727 176.094 0.076 0.000 1.027 256 V CA -0.269 62.074 62.300 0.071 0.000 0.855 256 V CB 2.033 33.892 31.823 0.060 0.000 0.995 256 V HN 0.482 nan 8.190 nan 0.000 0.424 257 I N 3.461 124.075 120.570 0.074 0.000 2.439 257 I HA 0.431 4.614 4.170 0.022 0.000 0.285 257 I C -0.851 175.317 176.117 0.085 0.000 1.021 257 I CA -0.730 60.622 61.300 0.088 0.000 1.091 257 I CB 1.982 40.018 38.000 0.059 0.000 1.242 257 I HN 0.447 nan 8.210 nan 0.000 0.439 258 D N 6.369 126.828 120.400 0.098 0.000 2.390 258 D HA 0.422 5.075 4.640 0.022 0.000 0.249 258 D C -0.600 175.772 176.300 0.122 0.000 1.144 258 D CA 0.095 54.146 54.000 0.085 0.000 0.880 258 D CB 1.991 42.830 40.800 0.065 0.000 1.182 258 D HN 0.182 nan 8.370 nan 0.000 0.451 259 L N 1.476 122.754 121.223 0.091 0.000 2.431 259 L HA 0.391 4.745 4.340 0.022 0.000 0.266 259 L C -1.036 175.870 176.870 0.060 0.000 0.978 259 L CA -0.481 54.426 54.840 0.111 0.000 0.822 259 L CB 2.152 44.267 42.059 0.093 0.000 1.310 259 L HN 0.322 nan 8.230 nan 0.000 0.409 260 E N 3.880 124.106 120.200 0.044 0.000 2.224 260 E HA 0.382 4.745 4.350 0.022 0.000 0.265 260 E C -1.733 174.866 176.600 -0.002 0.000 0.878 260 E CA -0.928 55.474 56.400 0.003 0.000 0.759 260 E CB 1.864 31.542 29.700 -0.037 0.000 1.164 260 E HN 0.651 nan 8.360 nan 0.000 0.414 261 L N 6.499 127.734 121.223 0.021 0.000 2.312 261 L HA 0.173 4.526 4.340 0.022 0.000 0.287 261 L C 0.120 177.025 176.870 0.059 0.000 1.091 261 L CA 0.261 55.130 54.840 0.049 0.000 0.846 261 L CB 0.933 43.038 42.059 0.076 0.000 1.219 261 L HN 0.614 nan 8.230 nan 0.000 0.439 262 V N 2.842 122.755 119.914 -0.003 0.000 2.302 262 V HA 0.097 4.230 4.120 0.022 0.000 0.243 262 V C 0.971 177.152 176.094 0.145 0.000 1.036 262 V CA 1.372 63.679 62.300 0.012 0.000 1.020 262 V CB -0.673 31.047 31.823 -0.171 0.000 0.657 262 V HN 0.941 nan 8.190 nan 0.000 0.453 263 S N -1.856 113.993 115.700 0.248 0.000 2.643 263 S HA 0.555 5.038 4.470 0.022 0.000 0.266 263 S C -1.669 173.150 174.600 0.365 0.000 1.130 263 S CA -0.691 57.626 58.200 0.196 0.000 0.817 263 S CB 1.533 64.813 63.200 0.133 0.000 1.107 263 S HN 0.686 nan 8.310 nan 0.000 0.471 264 W N -0.200 121.130 121.300 0.051 0.000 3.005 264 W HA 0.848 5.522 4.660 0.023 0.000 0.343 264 W C -2.440 174.083 176.519 0.007 0.000 1.243 264 W CA -0.978 56.377 57.345 0.016 0.000 1.186 264 W CB 0.637 30.083 29.460 -0.024 0.000 1.453 264 W HN 0.736 nan 8.180 nan 0.000 0.575 265 K N 1.273 121.806 120.400 0.221 0.000 2.426 265 K HA 0.478 4.811 4.320 0.022 0.000 0.254 265 K C -0.849 175.899 176.600 0.245 0.000 0.936 265 K CA -0.885 55.467 56.287 0.107 0.000 0.801 265 K CB 2.209 34.743 32.500 0.057 0.000 1.139 265 K HN 0.366 nan 8.250 nan 0.000 0.424 266 T N 2.203 116.884 114.554 0.210 0.000 2.769 266 T HA 0.127 4.490 4.350 0.022 0.000 0.293 266 T C -0.013 174.758 174.700 0.117 0.000 0.931 266 T CA -0.429 61.799 62.100 0.213 0.000 1.139 266 T CB 0.134 69.108 68.868 0.176 0.000 0.881 266 T HN 0.174 nan 8.240 nan 0.000 0.532 267 V N 4.732 124.706 119.914 0.100 0.000 2.370 267 V HA 0.312 4.445 4.120 0.022 0.000 0.279 267 V C 0.748 176.873 176.094 0.051 0.000 1.029 267 V CA -0.725 61.613 62.300 0.063 0.000 0.870 267 V CB 1.272 33.127 31.823 0.053 0.000 0.984 267 V HN 0.865 nan 8.190 nan 0.000 0.451 268 T N 4.421 118.999 114.554 0.040 0.000 2.907 268 T HA 0.356 4.720 4.350 0.022 0.000 0.284 268 T C -0.116 174.592 174.700 0.013 0.000 1.004 268 T CA -0.367 61.749 62.100 0.025 0.000 1.063 268 T CB 1.075 69.956 68.868 0.022 0.000 0.992 268 T HN 0.749 nan 8.240 nan 0.000 0.483 269 E N 2.231 122.435 120.200 0.006 0.000 2.134 269 E HA 0.444 4.807 4.350 0.022 0.000 0.278 269 E C -0.506 176.083 176.600 -0.019 0.000 0.959 269 E CA -0.256 56.143 56.400 -0.001 0.000 0.783 269 E CB 1.005 30.707 29.700 0.004 0.000 1.095 269 E HN 0.453 nan 8.360 nan 0.000 0.399 270 I N 1.987 122.532 120.570 -0.041 0.000 2.750 270 I HA 0.612 4.795 4.170 0.022 0.000 0.308 270 I C 0.490 176.533 176.117 -0.123 0.000 1.016 270 I CA -0.383 60.873 61.300 -0.073 0.000 1.098 270 I CB 1.948 39.899 38.000 -0.081 0.000 1.279 270 I HN 0.712 nan 8.210 nan 0.000 0.454 271 G N 3.125 111.845 108.800 -0.134 0.000 2.699 271 G HA2 -0.207 3.767 3.960 0.022 0.000 0.686 271 G HA3 -0.207 3.767 3.960 0.022 0.000 0.686 271 G C -0.059 174.803 174.900 -0.063 0.000 1.301 271 G CA -0.017 44.991 45.100 -0.152 0.000 0.816 271 G HN 0.743 nan 8.290 nan 0.000 0.595 272 D N -0.420 119.961 120.400 -0.032 0.000 2.106 272 D HA -0.125 4.528 4.640 0.022 0.000 0.191 272 D C 1.987 178.296 176.300 0.014 0.000 0.997 272 D CA 1.836 55.836 54.000 0.000 0.000 0.834 272 D CB -0.139 40.672 40.800 0.018 0.000 0.956 272 D HN 0.483 nan 8.370 nan 0.000 0.448 273 D N 0.003 120.426 120.400 0.038 0.000 2.248 273 D HA -0.242 4.411 4.640 0.022 0.000 0.191 273 D C 0.705 177.028 176.300 0.039 0.000 1.013 273 D CA 1.727 55.763 54.000 0.060 0.000 0.883 273 D CB 0.101 40.976 40.800 0.124 0.000 0.915 273 D HN 0.275 nan 8.370 nan 0.000 0.448 274 K N -1.005 119.401 120.400 0.010 0.000 3.088 274 K HA -0.239 4.094 4.320 0.022 0.000 0.273 274 K C 0.793 177.404 176.600 0.018 0.000 1.111 274 K CA 0.664 56.953 56.287 0.003 0.000 0.803 274 K CB -1.832 30.674 32.500 0.011 0.000 1.226 274 K HN 0.357 nan 8.250 nan 0.000 0.485 275 K N 0.221 120.646 120.400 0.042 0.000 2.365 275 K HA 0.164 4.497 4.320 0.022 0.000 0.197 275 K C 0.818 177.453 176.600 0.059 0.000 1.042 275 K CA 0.424 56.765 56.287 0.090 0.000 0.987 275 K CB 0.221 32.852 32.500 0.219 0.000 0.779 275 K HN 0.225 nan 8.250 nan 0.000 0.484 276 I N 2.485 123.040 120.570 -0.025 0.000 2.304 276 I HA 0.118 4.301 4.170 0.022 0.000 0.291 276 I C -0.477 175.630 176.117 -0.016 0.000 1.018 276 I CA -0.517 60.755 61.300 -0.047 0.000 1.260 276 I CB 0.970 38.862 38.000 -0.181 0.000 1.390 276 I HN -0.101 nan 8.210 nan 0.000 0.475 277 L N 7.329 128.562 121.223 0.016 0.000 2.281 277 L HA 0.375 4.728 4.340 0.022 0.000 0.285 277 L C 0.259 177.146 176.870 0.028 0.000 1.074 277 L CA -0.304 54.552 54.840 0.026 0.000 0.817 277 L CB 0.403 42.488 42.059 0.043 0.000 1.168 277 L HN 0.541 nan 8.230 nan 0.000 0.434 278 K N 4.483 124.897 120.400 0.023 0.000 2.347 278 K HA 0.223 4.556 4.320 0.022 0.000 0.262 278 K C -0.546 176.077 176.600 0.040 0.000 1.052 278 K CA -0.660 55.645 56.287 0.030 0.000 0.946 278 K CB 0.852 33.363 32.500 0.018 0.000 1.220 278 K HN 0.379 nan 8.250 nan 0.000 0.450 279 K N 4.281 124.709 120.400 0.047 0.000 2.263 279 K HA 0.137 4.470 4.320 0.022 0.000 0.282 279 K C -0.657 175.967 176.600 0.040 0.000 1.089 279 K CA -0.585 55.731 56.287 0.049 0.000 0.907 279 K CB 0.790 33.320 32.500 0.051 0.000 1.148 279 K HN 0.276 nan 8.250 nan 0.000 0.470 280 V N 7.355 127.292 119.914 0.037 0.000 2.458 280 V HA -0.075 4.058 4.120 0.022 0.000 0.287 280 V C 1.419 177.517 176.094 0.008 0.000 1.009 280 V CA 0.348 62.661 62.300 0.022 0.000 1.091 280 V CB 0.128 31.962 31.823 0.019 0.000 0.960 280 V HN 0.849 nan 8.190 nan 0.000 0.476 281 L N 3.311 124.536 121.223 0.004 0.000 2.145 281 L HA 0.205 4.558 4.340 0.022 0.000 0.201 281 L C 1.203 178.059 176.870 -0.023 0.000 1.075 281 L CA 0.906 55.739 54.840 -0.011 0.000 0.773 281 L CB -0.038 42.017 42.059 -0.007 0.000 0.936 281 L HN 0.533 nan 8.230 nan 0.000 0.451 282 K N 0.725 121.116 120.400 -0.016 0.000 2.507 282 K HA 0.261 4.594 4.320 0.022 0.000 0.252 282 K C -0.893 175.699 176.600 -0.013 0.000 0.943 282 K CA -0.494 55.781 56.287 -0.020 0.000 0.808 282 K CB 1.830 34.319 32.500 -0.018 0.000 1.142 282 K HN -0.163 nan 8.250 nan 0.000 0.426 286 G N 2.320 111.130 108.800 0.017 0.000 2.862 286 G HA2 -0.232 3.741 3.960 0.022 0.000 0.303 286 G HA3 -0.232 3.741 3.960 0.022 0.000 0.303 286 G C 0.360 175.252 174.900 -0.013 0.000 0.335 286 G CA 1.352 46.489 45.100 0.062 0.000 1.186 286 G HN 1.071 nan 8.290 nan 0.000 0.190 287 Y N -0.869 119.456 120.300 0.042 0.000 2.769 287 Y HA -0.350 4.214 4.550 0.024 0.000 0.487 287 Y C 0.585 176.519 175.900 0.056 0.000 1.131 287 Y CA 1.677 59.801 58.100 0.040 0.000 2.888 287 Y CB -1.333 37.145 38.460 0.029 0.000 0.920 287 Y HN 0.655 nan 8.280 nan 0.000 0.553 288 E N 3.537 123.439 120.200 -0.497 0.000 2.383 288 E HA 0.469 4.832 4.350 0.022 0.000 0.264 288 E C -0.454 176.146 176.600 -0.001 0.000 1.050 288 E CA -0.355 55.898 56.400 -0.246 0.000 0.896 288 E CB 0.587 30.061 29.700 -0.376 0.000 0.982 288 E HN 0.435 nan 8.360 nan 0.000 0.424 289 R N 3.323 123.754 120.500 -0.115 0.000 2.698 289 R HA 0.353 4.707 4.340 0.022 0.000 0.275 289 R C -2.570 173.324 176.300 -0.677 0.000 1.001 289 R CA -2.048 53.838 56.100 -0.357 0.000 0.896 289 R CB 2.023 32.219 30.300 -0.173 0.000 1.218 289 R HN 0.408 nan 8.270 nan 0.000 0.462 290 P HA 0.029 nan 4.420 nan 0.000 0.272 290 P C -1.112 175.972 177.300 -0.359 0.000 1.230 290 P CA -0.287 62.300 63.100 -0.855 0.000 0.788 290 P CB 0.541 31.808 31.700 -0.722 0.000 0.949 291 N N -0.519 118.051 118.700 -0.216 0.000 2.525 291 N HA 0.213 4.966 4.740 0.022 0.000 0.288 291 N C -0.543 174.916 175.510 -0.084 0.000 1.242 291 N CA -0.839 52.145 53.050 -0.109 0.000 0.905 291 N CB 0.421 38.877 38.487 -0.052 0.000 1.258 291 N HN 0.293 nan 8.380 nan 0.000 0.551 292 E N -1.185 118.987 120.200 -0.047 0.000 2.398 292 E HA 0.308 4.671 4.350 0.022 0.000 0.263 292 E C 0.686 177.275 176.600 -0.018 0.000 1.046 292 E CA 0.436 56.821 56.400 -0.026 0.000 0.908 292 E CB 0.153 29.845 29.700 -0.013 0.000 0.963 292 E HN 0.847 nan 8.360 nan 0.000 0.431 293 G N 2.002 110.799 108.800 -0.005 0.000 2.270 293 G HA2 -0.401 3.572 3.960 0.022 0.000 0.268 293 G HA3 -0.401 3.572 3.960 0.022 0.000 0.268 293 G C 0.537 175.425 174.900 -0.019 0.000 0.982 293 G CA 0.283 45.382 45.100 -0.002 0.000 0.628 293 G HN 0.847 nan 8.290 nan 0.000 0.544 294 A N -0.160 122.634 122.820 -0.044 0.000 2.561 294 A HA 0.492 4.825 4.320 0.022 0.000 0.234 294 A C 0.756 178.285 177.584 -0.092 0.000 1.055 294 A CA 0.765 52.773 52.037 -0.048 0.000 0.756 294 A CB 0.513 19.471 19.000 -0.070 0.000 0.986 294 A HN 1.222 nan 8.150 nan 0.000 0.505 295 V N 3.589 123.463 119.914 -0.067 0.000 2.461 295 V HA 0.355 4.488 4.120 0.022 0.000 0.275 295 V C 0.139 176.147 176.094 -0.143 0.000 1.047 295 V CA -0.294 61.930 62.300 -0.127 0.000 0.955 295 V CB 1.095 32.871 31.823 -0.078 0.000 0.988 295 V HN 0.606 nan 8.190 nan 0.000 0.471 296 V N 4.154 123.872 119.914 -0.326 0.000 2.487 296 V HA 0.447 4.580 4.120 0.022 0.000 0.298 296 V C 0.199 176.070 176.094 -0.371 0.000 1.028 296 V CA -0.366 61.720 62.300 -0.357 0.000 0.860 296 V CB 2.416 33.820 31.823 -0.697 0.000 0.991 296 V HN 0.980 nan 8.190 nan 0.000 0.427 297 T N 5.439 119.880 114.554 -0.188 0.000 2.744 297 T HA 0.674 5.037 4.350 0.022 0.000 0.291 297 T C -0.627 174.025 174.700 -0.081 0.000 0.957 297 T CA -0.285 61.722 62.100 -0.154 0.000 1.002 297 T CB 0.836 69.652 68.868 -0.086 0.000 0.919 297 T HN 0.890 nan 8.240 nan 0.000 0.468 298 V N 2.149 122.044 119.914 -0.032 0.000 3.040 298 V HA 0.771 4.904 4.120 0.022 0.000 0.312 298 V C -1.019 175.216 176.094 0.236 0.000 1.115 298 V CA -1.295 61.074 62.300 0.114 0.000 0.998 298 V CB 2.035 33.986 31.823 0.212 0.000 1.042 298 V HN 0.889 nan 8.190 nan 0.000 0.433 299 K N 3.653 124.148 120.400 0.158 0.000 2.221 299 K HA 0.810 5.144 4.320 0.022 0.000 0.258 299 K C -0.953 175.738 176.600 0.151 0.000 0.944 299 K CA -0.541 55.815 56.287 0.115 0.000 0.823 299 K CB 2.254 34.662 32.500 -0.154 0.000 1.113 299 K HN 0.910 nan 8.250 nan 0.000 0.431 300 I N -1.464 119.246 120.570 0.233 0.000 2.686 300 I HA 0.474 4.657 4.170 0.022 0.000 0.295 300 I C -0.787 175.411 176.117 0.134 0.000 1.114 300 I CA -0.683 60.719 61.300 0.170 0.000 1.038 300 I CB 2.435 40.560 38.000 0.208 0.000 1.238 300 I HN 0.450 nan 8.210 nan 0.000 0.420 301 T N 3.219 117.755 114.554 -0.030 0.000 2.840 301 T HA 0.730 5.093 4.350 0.022 0.000 0.287 301 T C -0.226 174.181 174.700 -0.488 0.000 0.991 301 T CA -0.338 61.651 62.100 -0.185 0.000 0.964 301 T CB 1.047 69.918 68.868 0.004 0.000 0.954 301 T HN 1.067 nan 8.240 nan 0.000 0.438 302 G N 3.638 111.932 108.800 -0.843 0.000 2.379 302 G HA2 0.675 4.648 3.960 0.022 0.000 0.327 302 G HA3 0.675 4.648 3.960 0.022 0.000 0.327 302 G C -1.048 173.290 174.900 -0.936 0.000 1.145 302 G CA -0.697 43.710 45.100 -1.154 0.000 0.905 302 G HN 0.770 nan 8.290 nan 0.000 0.466 303 K N 1.355 121.593 120.400 -0.269 0.000 2.443 303 K HA 0.476 4.809 4.320 0.022 0.000 0.251 303 K C -0.377 176.431 176.600 0.347 0.000 0.972 303 K CA -0.783 55.530 56.287 0.044 0.000 0.833 303 K CB 2.617 35.132 32.500 0.025 0.000 1.317 303 K HN 0.311 nan 8.250 nan 0.000 0.441 304 L N 1.325 122.731 121.223 0.304 0.000 2.479 304 L HA 0.184 4.537 4.340 0.022 0.000 0.249 304 L C 1.551 178.505 176.870 0.140 0.000 1.178 304 L CA -0.228 54.737 54.840 0.209 0.000 0.811 304 L CB 0.277 42.414 42.059 0.130 0.000 1.187 304 L HN 0.617 nan 8.230 nan 0.000 0.480 305 Q N 0.149 120.014 119.800 0.108 0.000 2.436 305 Q HA -0.139 4.214 4.340 0.022 0.000 0.209 305 Q C 0.430 176.470 176.000 0.068 0.000 0.965 305 Q CA 0.863 56.718 55.803 0.088 0.000 0.910 305 Q CB 0.029 28.815 28.738 0.079 0.000 0.980 305 Q HN 0.636 nan 8.270 nan 0.000 0.491 306 D N -1.650 118.786 120.400 0.061 0.000 2.325 306 D HA 0.073 4.726 4.640 0.022 0.000 0.225 306 D C 0.957 177.283 176.300 0.045 0.000 1.096 306 D CA 0.541 54.569 54.000 0.047 0.000 0.844 306 D CB 0.053 40.876 40.800 0.039 0.000 0.925 306 D HN 0.179 nan 8.370 nan 0.000 0.513 307 G N 0.515 109.347 108.800 0.053 0.000 2.148 307 G HA2 -0.287 3.686 3.960 0.022 0.000 0.254 307 G HA3 -0.287 3.686 3.960 0.022 0.000 0.254 307 G C 0.451 175.373 174.900 0.037 0.000 0.981 307 G CA 0.536 45.661 45.100 0.042 0.000 0.670 307 G HN 0.808 nan 8.290 nan 0.000 0.528 308 T N -0.341 114.246 114.554 0.056 0.000 2.779 308 T HA 0.495 4.858 4.350 0.022 0.000 0.296 308 T C 0.707 175.441 174.700 0.057 0.000 0.938 308 T CA 0.002 62.133 62.100 0.051 0.000 1.119 308 T CB 1.238 70.132 68.868 0.044 0.000 0.891 308 T HN 0.867 nan 8.240 nan 0.000 0.526 309 V N 7.508 127.414 119.914 -0.014 0.000 2.493 309 V HA 0.133 4.266 4.120 0.022 0.000 0.292 309 V C 0.949 177.002 176.094 -0.068 0.000 1.016 309 V CA 0.260 62.493 62.300 -0.111 0.000 1.097 309 V CB -0.927 30.812 31.823 -0.140 0.000 0.947 309 V HN 0.993 nan 8.190 nan 0.000 0.479 310 F N 4.134 124.024 119.950 -0.101 0.000 2.712 310 F HA 0.605 5.150 4.527 0.030 0.000 0.297 310 F C -0.092 175.626 175.800 -0.136 0.000 1.114 310 F CA -0.286 57.644 58.000 -0.117 0.000 1.305 310 F CB 0.399 39.319 39.000 -0.133 0.000 1.086 310 F HN 0.365 nan 8.300 nan 0.000 0.599 311 L N 1.747 122.575 121.223 -0.658 0.000 2.436 311 L HA 0.595 4.948 4.340 0.022 0.000 0.268 311 L C -1.397 175.208 176.870 -0.443 0.000 0.974 311 L CA -1.310 53.256 54.840 -0.457 0.000 0.826 311 L CB 2.104 43.907 42.059 -0.426 0.000 1.291 311 L HN 0.110 nan 8.230 nan 0.000 0.406 312 K N 3.997 124.191 120.400 -0.344 0.000 2.426 312 K HA 0.628 4.961 4.320 0.022 0.000 0.254 312 K C -1.418 174.986 176.600 -0.327 0.000 0.936 312 K CA -0.715 55.322 56.287 -0.417 0.000 0.801 312 K CB 1.802 33.940 32.500 -0.603 0.000 1.139 312 K HN 0.598 nan 8.250 nan 0.000 0.424 313 K N 0.868 121.154 120.400 -0.191 0.000 2.523 313 K HA 0.378 4.711 4.320 0.022 0.000 0.257 313 K C -0.102 176.625 176.600 0.211 0.000 0.932 313 K CA -0.093 56.136 56.287 -0.095 0.000 0.812 313 K CB 1.772 34.063 32.500 -0.348 0.000 1.326 313 K HN 0.678 nan 8.250 nan 0.000 0.433 314 G N 2.007 110.943 108.800 0.227 0.000 2.155 314 G HA2 -0.236 3.737 3.960 0.022 0.000 0.257 314 G HA3 -0.236 3.737 3.960 0.022 0.000 0.257 314 G C -0.257 174.807 174.900 0.274 0.000 0.983 314 G CA 0.565 45.856 45.100 0.318 0.000 0.676 314 G HN 0.684 nan 8.290 nan 0.000 0.528 315 H N 0.101 119.200 119.070 0.049 0.000 2.660 315 H HA 0.363 4.914 4.556 -0.008 0.000 0.374 315 H C 1.399 176.742 175.328 0.025 0.000 1.291 315 H CA -0.223 55.841 56.048 0.026 0.000 1.437 315 H CB 0.540 30.302 29.762 0.000 0.000 1.509 315 H HN 0.041 nan 8.280 nan 0.000 0.614 316 D N 0.512 120.988 120.400 0.127 0.000 2.178 316 D HA -0.147 4.507 4.640 0.022 0.000 0.201 316 D C 1.551 177.891 176.300 0.066 0.000 0.980 316 D CA 1.099 55.140 54.000 0.069 0.000 0.842 316 D CB 0.062 40.886 40.800 0.040 0.000 0.948 316 D HN 0.743 nan 8.370 nan 0.000 0.472 317 E N 0.928 121.172 120.200 0.075 0.000 2.494 317 E HA -0.063 4.300 4.350 0.022 0.000 0.193 317 E C 0.115 176.737 176.600 0.037 0.000 1.074 317 E CA 0.197 56.624 56.400 0.046 0.000 0.867 317 E CB 0.058 29.779 29.700 0.034 0.000 0.924 317 E HN 0.347 nan 8.360 nan 0.000 0.502 318 Q N 0.861 120.695 119.800 0.057 0.000 2.496 318 Q HA 0.270 4.623 4.340 0.022 0.000 0.286 318 Q C -0.679 175.358 176.000 0.062 0.000 1.103 318 Q CA -1.028 54.802 55.803 0.045 0.000 0.813 318 Q CB 1.573 30.334 28.738 0.038 0.000 1.444 318 Q HN 0.208 nan 8.270 nan 0.000 0.443 319 E N 0.977 121.213 120.200 0.061 0.000 2.404 319 E HA 0.222 4.586 4.350 0.022 0.000 0.261 319 E C -2.199 174.470 176.600 0.115 0.000 1.074 319 E CA -1.590 54.855 56.400 0.076 0.000 0.917 319 E CB -0.263 29.480 29.700 0.072 0.000 0.965 319 E HN 0.192 nan 8.360 nan 0.000 0.433 320 P HA 0.058 nan 4.420 nan 0.000 0.273 320 P C -1.155 176.293 177.300 0.248 0.000 1.250 320 P CA -0.222 62.968 63.100 0.149 0.000 0.793 320 P CB 0.309 32.062 31.700 0.090 0.000 1.011 321 F N 0.760 120.761 119.950 0.085 0.000 2.518 321 F HA 0.436 4.973 4.527 0.018 0.000 0.323 321 F C -0.574 175.301 175.800 0.125 0.000 1.129 321 F CA -1.183 56.888 58.000 0.118 0.000 0.920 321 F CB 1.385 40.475 39.000 0.150 0.000 1.160 321 F HN 0.444 nan 8.300 nan 0.000 0.440 322 E N 6.200 126.147 120.200 -0.423 0.000 2.340 322 E HA 0.663 5.027 4.350 0.022 0.000 0.273 322 E C -1.953 174.388 176.600 -0.431 0.000 0.891 322 E CA -0.802 55.321 56.400 -0.461 0.000 0.757 322 E CB 2.694 32.286 29.700 -0.180 0.000 1.231 322 E HN 0.478 nan 8.360 nan 0.000 0.439 323 F N -0.265 119.407 119.950 -0.462 0.000 2.643 323 F HA 0.641 5.179 4.527 0.018 0.000 0.314 323 F C -1.170 174.557 175.800 -0.122 0.000 1.096 323 F CA -1.362 56.501 58.000 -0.229 0.000 0.953 323 F CB 1.581 40.482 39.000 -0.166 0.000 1.345 323 F HN 0.429 nan 8.300 nan 0.000 0.468 324 K N 1.340 121.829 120.400 0.149 0.000 2.172 324 K HA 0.494 4.828 4.320 0.022 0.000 0.276 324 K C -0.420 176.324 176.600 0.240 0.000 1.013 324 K CA -0.437 55.883 56.287 0.055 0.000 0.913 324 K CB 1.283 33.820 32.500 0.062 0.000 1.055 324 K HN 0.929 nan 8.250 nan 0.000 0.461 325 T N 0.664 115.271 114.554 0.088 0.000 2.913 325 T HA 0.177 4.540 4.350 0.022 0.000 0.287 325 T C 0.011 174.780 174.700 0.115 0.000 1.008 325 T CA -0.340 61.877 62.100 0.195 0.000 1.067 325 T CB 0.948 69.840 68.868 0.039 0.000 0.996 325 T HN 0.819 nan 8.240 nan 0.000 0.513 326 D N 0.606 121.073 120.400 0.113 0.000 2.716 326 D HA -0.150 4.503 4.640 0.022 0.000 0.239 326 D C 0.260 176.590 176.300 0.049 0.000 1.125 326 D CA 1.083 55.116 54.000 0.054 0.000 0.681 326 D CB -1.166 39.650 40.800 0.025 0.000 1.070 326 D HN 0.866 nan 8.370 nan 0.000 0.432 327 E N -0.105 120.131 120.200 0.060 0.000 2.801 327 E HA 0.065 4.428 4.350 0.022 0.000 0.212 327 E C -0.152 176.467 176.600 0.032 0.000 0.963 327 E CA 0.019 56.448 56.400 0.048 0.000 1.247 327 E CB 0.412 30.153 29.700 0.069 0.000 1.076 327 E HN 0.463 nan 8.360 nan 0.000 0.504 328 E N -0.266 119.942 120.200 0.014 0.000 2.360 328 E HA -0.291 4.072 4.350 0.022 0.000 0.238 328 E C 0.776 177.361 176.600 -0.024 0.000 1.186 328 E CA 0.341 56.730 56.400 -0.017 0.000 0.719 328 E CB -1.167 28.527 29.700 -0.010 0.000 1.236 328 E HN 0.388 nan 8.360 nan 0.000 0.386 329 A N -0.007 122.801 122.820 -0.021 0.000 2.119 329 A HA 0.202 4.535 4.320 0.022 0.000 0.216 329 A C 1.099 178.602 177.584 -0.135 0.000 1.152 329 A CA 1.179 53.206 52.037 -0.017 0.000 0.708 329 A CB 0.239 19.313 19.000 0.124 0.000 0.805 329 A HN 0.511 nan 8.150 nan 0.000 0.460 330 V N -3.219 116.531 119.914 -0.273 0.000 3.181 330 V HA 0.623 4.756 4.120 0.022 0.000 0.308 330 V C 0.034 175.991 176.094 -0.228 0.000 1.214 330 V CA -1.346 60.780 62.300 -0.291 0.000 1.053 330 V CB 1.123 32.593 31.823 -0.589 0.000 1.069 330 V HN 0.574 nan 8.190 nan 0.000 0.441 331 I N -1.354 119.076 120.570 -0.233 0.000 3.055 331 I HA 0.060 4.244 4.170 0.022 0.000 0.308 331 I C 1.491 177.480 176.117 -0.213 0.000 1.224 331 I CA 0.714 61.849 61.300 -0.276 0.000 1.443 331 I CB 0.172 37.902 38.000 -0.450 0.000 1.318 331 I HN 1.043 nan 8.210 nan 0.000 0.577 332 E N 3.843 123.966 120.200 -0.129 0.000 2.077 332 E HA -0.146 4.217 4.350 0.022 0.000 0.193 332 E C 2.071 178.599 176.600 -0.120 0.000 0.989 332 E CA 1.487 57.849 56.400 -0.064 0.000 0.800 332 E CB -0.341 29.411 29.700 0.088 0.000 0.746 332 E HN 1.016 nan 8.360 nan 0.000 0.452 333 G N 1.089 109.812 108.800 -0.129 0.000 2.448 333 G HA2 -0.242 3.731 3.960 0.022 0.000 0.219 333 G HA3 -0.242 3.731 3.960 0.022 0.000 0.219 333 G C 1.474 176.265 174.900 -0.183 0.000 1.127 333 G CA 0.819 45.807 45.100 -0.187 0.000 0.766 333 G HN 0.317 nan 8.290 nan 0.000 0.552 334 L N 0.710 121.791 121.223 -0.236 0.000 2.072 334 L HA 0.126 4.479 4.340 0.022 0.000 0.205 334 L C 2.066 178.928 176.870 -0.013 0.000 1.079 334 L CA 2.239 56.992 54.840 -0.145 0.000 0.752 334 L CB -0.688 41.230 42.059 -0.234 0.000 0.906 334 L HN 0.183 nan 8.230 nan 0.000 0.436 335 D N -0.642 119.715 120.400 -0.071 0.000 2.104 335 D HA -0.204 4.449 4.640 0.022 0.000 0.194 335 D C 2.288 178.604 176.300 0.025 0.000 0.994 335 D CA 1.519 55.539 54.000 0.033 0.000 0.830 335 D CB 0.072 40.858 40.800 -0.023 0.000 0.959 335 D HN 0.285 nan 8.370 nan 0.000 0.452 336 R N -0.054 120.415 120.500 -0.052 0.000 2.075 336 R HA 0.017 4.370 4.340 0.022 0.000 0.232 336 R C 2.347 178.616 176.300 -0.052 0.000 1.126 336 R CA 1.015 57.071 56.100 -0.072 0.000 0.963 336 R CB -0.319 29.891 30.300 -0.150 0.000 0.858 336 R HN 0.144 nan 8.270 nan 0.000 0.435 337 A N 0.817 123.611 122.820 -0.043 0.000 1.883 337 A HA -0.131 4.202 4.320 0.022 0.000 0.217 337 A C 2.327 179.912 177.584 0.002 0.000 1.186 337 A CA 1.431 53.458 52.037 -0.016 0.000 0.624 337 A CB -0.667 18.337 19.000 0.006 0.000 0.822 337 A HN 0.138 nan 8.150 nan 0.000 0.444 338 V N -0.015 119.923 119.914 0.040 0.000 2.626 338 V HA -0.176 3.957 4.120 0.022 0.000 0.252 338 V C 2.391 178.437 176.094 -0.080 0.000 1.067 338 V CA 1.575 63.885 62.300 0.016 0.000 1.081 338 V CB -0.539 31.354 31.823 0.116 0.000 0.686 338 V HN 0.570 nan 8.190 nan 0.000 0.468 339 L N 0.100 121.284 121.223 -0.066 0.000 2.353 339 L HA -0.096 4.257 4.340 0.022 0.000 0.220 339 L C 1.472 178.272 176.870 -0.117 0.000 1.133 339 L CA 1.109 55.882 54.840 -0.112 0.000 0.798 339 L CB -0.310 41.708 42.059 -0.069 0.000 0.922 339 L HN 0.405 nan 8.230 nan 0.000 0.445 340 N N -0.752 117.899 118.700 -0.082 0.000 2.282 340 N HA 0.262 5.015 4.740 0.022 0.000 0.240 340 N C -0.213 175.266 175.510 -0.052 0.000 1.182 340 N CA 0.119 53.132 53.050 -0.061 0.000 0.874 340 N CB 0.868 39.332 38.487 -0.038 0.000 1.126 340 N HN 0.248 nan 8.380 nan 0.000 0.516 341 M N 0.486 120.038 119.600 -0.080 0.000 2.528 341 M HA 0.336 4.829 4.480 0.022 0.000 0.321 341 M C -0.141 176.118 176.300 -0.069 0.000 1.153 341 M CA -0.443 54.826 55.300 -0.053 0.000 0.951 341 M CB 2.580 35.158 32.600 -0.035 0.000 1.705 341 M HN -0.285 nan 8.290 nan 0.000 0.451 342 K N 1.135 121.531 120.400 -0.007 0.000 2.106 342 K HA 0.351 4.685 4.320 0.022 0.000 0.246 342 K C -0.467 176.195 176.600 0.104 0.000 0.987 342 K CA -0.829 55.485 56.287 0.045 0.000 0.904 342 K CB 1.229 33.752 32.500 0.038 0.000 1.071 342 K HN 0.477 nan 8.250 nan 0.000 0.453 343 K N 0.537 121.052 120.400 0.191 0.000 2.472 343 K HA -0.052 4.281 4.320 0.022 0.000 0.280 343 K C 0.472 177.100 176.600 0.045 0.000 1.028 343 K CA 1.183 57.552 56.287 0.136 0.000 1.045 343 K CB -0.093 32.423 32.500 0.027 0.000 0.902 343 K HN 0.800 nan 8.250 nan 0.000 0.478 344 G N 2.734 111.554 108.800 0.033 0.000 2.175 344 G HA2 -0.293 3.680 3.960 0.022 0.000 0.244 344 G HA3 -0.293 3.680 3.960 0.022 0.000 0.244 344 G C -0.086 174.820 174.900 0.011 0.000 0.982 344 G CA 0.383 45.488 45.100 0.008 0.000 0.641 344 G HN 0.736 nan 8.290 nan 0.000 0.527 345 E N 0.430 120.644 120.200 0.023 0.000 2.354 345 E HA 0.467 4.830 4.350 0.022 0.000 0.269 345 E C -0.170 176.440 176.600 0.017 0.000 1.036 345 E CA -0.484 55.926 56.400 0.017 0.000 0.876 345 E CB 0.997 30.708 29.700 0.020 0.000 1.009 345 E HN 0.173 nan 8.360 nan 0.000 0.416 346 V N 3.181 123.101 119.914 0.010 0.000 2.417 346 V HA 0.666 4.799 4.120 0.022 0.000 0.291 346 V C -0.137 175.969 176.094 0.020 0.000 1.024 346 V CA -0.448 61.859 62.300 0.012 0.000 0.861 346 V CB 0.944 32.765 31.823 -0.003 0.000 0.985 346 V HN 0.798 nan 8.190 nan 0.000 0.436 347 A N 5.091 127.933 122.820 0.036 0.000 2.435 347 A HA 0.874 5.207 4.320 0.022 0.000 0.304 347 A C -1.155 176.466 177.584 0.061 0.000 1.064 347 A CA -0.648 51.416 52.037 0.045 0.000 0.727 347 A CB 1.504 20.532 19.000 0.047 0.000 1.284 347 A HN 0.764 nan 8.150 nan 0.000 0.415 348 L N 2.022 123.281 121.223 0.061 0.000 2.264 348 L HA 0.519 4.872 4.340 0.022 0.000 0.289 348 L C -0.993 175.930 176.870 0.088 0.000 1.044 348 L CA -0.678 54.209 54.840 0.078 0.000 0.807 348 L CB 1.545 43.642 42.059 0.063 0.000 1.192 348 L HN 0.467 nan 8.230 nan 0.000 0.425 349 V N 2.446 122.433 119.914 0.122 0.000 2.444 349 V HA 0.294 4.427 4.120 0.022 0.000 0.294 349 V C 0.084 176.251 176.094 0.121 0.000 1.022 349 V CA -0.551 61.811 62.300 0.103 0.000 0.850 349 V CB 1.821 33.700 31.823 0.093 0.000 0.992 349 V HN 0.686 nan 8.190 nan 0.000 0.426 350 T N 6.880 121.488 114.554 0.090 0.000 2.728 350 T HA 0.631 4.994 4.350 0.022 0.000 0.296 350 T C -0.191 174.561 174.700 0.086 0.000 0.940 350 T CA 0.135 62.295 62.100 0.100 0.000 1.013 350 T CB 0.177 69.097 68.868 0.088 0.000 0.912 350 T HN 0.422 nan 8.240 nan 0.000 0.484 351 I N 6.840 127.475 120.570 0.108 0.000 2.448 351 I HA 0.308 4.491 4.170 0.022 0.000 0.281 351 I C -2.209 173.982 176.117 0.123 0.000 1.027 351 I CA -2.636 58.721 61.300 0.095 0.000 1.111 351 I CB 2.118 40.132 38.000 0.022 0.000 1.236 351 I HN 0.334 nan 8.210 nan 0.000 0.452 352 P HA 0.123 nan 4.420 nan 0.000 0.270 352 P C -2.150 175.179 177.300 0.048 0.000 1.223 352 P CA -1.336 61.821 63.100 0.096 0.000 0.785 352 P CB 0.018 31.774 31.700 0.094 0.000 0.923 353 P HA -0.167 nan 4.420 nan 0.000 0.220 353 P C 1.256 178.504 177.300 -0.087 0.000 1.148 353 P CA 1.477 64.573 63.100 -0.006 0.000 0.803 353 P CB -0.247 31.456 31.700 0.006 0.000 0.782 354 E N -0.335 119.753 120.200 -0.185 0.000 2.409 354 E HA -0.189 4.174 4.350 0.022 0.000 0.198 354 E C 0.821 177.151 176.600 -0.449 0.000 1.024 354 E CA 1.063 57.261 56.400 -0.336 0.000 0.861 354 E CB -0.981 28.462 29.700 -0.427 0.000 0.788 354 E HN 0.423 nan 8.360 nan 0.000 0.521 355 Y N -0.254 120.000 120.300 -0.077 0.000 2.481 355 Y HA 0.452 5.015 4.550 0.022 0.000 0.247 355 Y C 1.512 177.297 175.900 -0.192 0.000 1.151 355 Y CA -0.178 57.855 58.100 -0.112 0.000 1.238 355 Y CB 0.911 39.319 38.460 -0.088 0.000 1.179 355 Y HN 0.223 nan 8.280 nan 0.000 0.524 356 A N -0.982 121.772 122.820 -0.110 0.000 2.751 356 A HA 0.255 4.588 4.320 0.022 0.000 0.201 356 A C 0.251 177.518 177.584 -0.529 0.000 1.619 356 A CA -0.148 51.691 52.037 -0.330 0.000 1.607 356 A CB -0.487 18.456 19.000 -0.094 0.000 1.580 356 A HN 0.178 nan 8.150 nan 0.000 0.499 357 Y N 0.704 120.991 120.300 -0.023 0.000 2.500 357 Y HA 0.367 4.929 4.550 0.020 0.000 0.270 357 Y C 1.873 177.745 175.900 -0.046 0.000 1.134 357 Y CA 0.516 58.592 58.100 -0.040 0.000 1.293 357 Y CB -0.188 38.227 38.460 -0.075 0.000 1.063 357 Y HN 0.956 nan 8.280 nan 0.000 0.534 358 G N 0.759 109.574 108.800 0.025 0.000 2.547 358 G HA2 -0.366 3.607 3.960 0.022 0.000 0.271 358 G HA3 -0.366 3.607 3.960 0.022 0.000 0.271 358 G C 0.989 175.899 174.900 0.017 0.000 1.209 358 G CA 0.527 45.622 45.100 -0.008 0.000 0.959 358 G HN 0.585 nan 8.290 nan 0.000 0.563 359 S N -0.987 114.715 115.700 0.003 0.000 2.557 359 S HA 0.515 4.998 4.470 0.022 0.000 0.223 359 S C 0.778 175.379 174.600 0.000 0.000 0.969 359 S CA 1.272 59.470 58.200 -0.003 0.000 0.927 359 S CB 0.401 63.593 63.200 -0.013 0.000 0.806 359 S HN 1.941 nan 8.310 nan 0.000 0.489 360 T N 1.308 115.869 114.554 0.012 0.000 2.912 360 T HA 0.444 4.807 4.350 0.022 0.000 0.288 360 T C -0.583 174.119 174.700 0.003 0.000 1.030 360 T CA -0.772 61.331 62.100 0.006 0.000 1.020 360 T CB 1.666 70.539 68.868 0.008 0.000 1.056 360 T HN 0.482 nan 8.240 nan 0.000 0.480 361 E N 1.775 121.959 120.200 -0.025 0.000 2.383 361 E HA 0.336 4.699 4.350 0.022 0.000 0.264 361 E C -0.667 175.883 176.600 -0.084 0.000 1.050 361 E CA -0.633 55.727 56.400 -0.067 0.000 0.896 361 E CB 0.741 30.401 29.700 -0.066 0.000 0.982 361 E HN 0.421 nan 8.360 nan 0.000 0.424 362 S N 2.995 118.580 115.700 -0.192 0.000 2.601 362 S HA 0.152 4.635 4.470 0.022 0.000 0.312 362 S C -0.666 173.793 174.600 -0.235 0.000 1.107 362 S CA -1.038 57.009 58.200 -0.255 0.000 1.129 362 S CB 0.218 63.057 63.200 -0.602 0.000 0.982 362 S HN 0.460 nan 8.310 nan 0.000 0.469 363 K N 5.118 125.445 120.400 -0.123 0.000 2.220 363 K HA 0.235 4.569 4.320 0.022 0.000 0.283 363 K C 0.238 176.801 176.600 -0.060 0.000 1.098 363 K CA -0.367 55.870 56.287 -0.083 0.000 0.928 363 K CB 0.371 32.840 32.500 -0.051 0.000 1.214 363 K HN 0.631 nan 8.250 nan 0.000 0.442 364 Q N 1.642 121.410 119.800 -0.053 0.000 3.079 364 Q HA 0.105 4.458 4.340 0.022 0.000 0.206 364 Q C 0.385 176.388 176.000 0.004 0.000 1.168 364 Q CA -0.737 55.065 55.803 -0.002 0.000 0.338 364 Q CB 0.146 28.926 28.738 0.071 0.000 5.762 364 Q HN 0.392 nan 8.270 nan 0.000 0.302 365 D N 0.734 121.152 120.400 0.030 0.000 2.162 365 D HA 0.138 4.791 4.640 0.022 0.000 0.203 365 D C 0.210 176.515 176.300 0.008 0.000 0.967 365 D CA 0.778 54.777 54.000 -0.001 0.000 0.840 365 D CB 0.234 41.016 40.800 -0.031 0.000 0.972 365 D HN 0.309 nan 8.370 nan 0.000 0.482 366 A N 0.091 122.935 122.820 0.040 0.000 2.313 366 A HA 0.614 4.947 4.320 0.022 0.000 0.323 366 A C -0.168 177.400 177.584 -0.027 0.000 1.133 366 A CA -0.628 51.417 52.037 0.014 0.000 0.847 366 A CB 0.988 20.007 19.000 0.033 0.000 1.308 366 A HN 0.006 nan 8.150 nan 0.000 0.475 367 I N 1.123 121.655 120.570 -0.064 0.000 2.496 367 I HA 0.136 4.319 4.170 0.022 0.000 0.285 367 I C -0.365 175.628 176.117 -0.207 0.000 1.080 367 I CA -0.368 60.858 61.300 -0.123 0.000 1.404 367 I CB 1.112 39.057 38.000 -0.091 0.000 1.403 367 I HN 0.215 nan 8.210 nan 0.000 0.539 368 V N 9.031 128.725 119.914 -0.368 0.000 2.403 368 V HA 0.090 4.223 4.120 0.022 0.000 0.265 368 V C -1.780 174.167 176.094 -0.246 0.000 1.034 368 V CA -1.287 60.738 62.300 -0.459 0.000 1.036 368 V CB -0.195 31.118 31.823 -0.850 0.000 1.032 368 V HN 0.611 nan 8.190 nan 0.000 0.478 369 P HA 0.240 nan 4.420 nan 0.000 0.271 369 P C -2.656 174.604 177.300 -0.068 0.000 1.218 369 P CA -1.734 61.313 63.100 -0.090 0.000 0.780 369 P CB 0.040 31.705 31.700 -0.059 0.000 0.901 370 P HA -0.007 nan 4.420 nan 0.000 0.268 370 P C 0.185 177.478 177.300 -0.012 0.000 1.208 370 P CA 0.576 63.663 63.100 -0.020 0.000 0.777 370 P CB -0.039 31.651 31.700 -0.017 0.000 0.875 371 N N -1.878 116.822 118.700 0.000 0.000 2.776 371 N HA -0.138 4.616 4.740 0.022 0.000 0.250 371 N C -0.754 174.762 175.510 0.011 0.000 1.112 371 N CA 0.760 53.810 53.050 0.002 0.000 0.733 371 N CB -2.039 36.445 38.487 -0.005 0.000 1.097 371 N HN 0.278 nan 8.380 nan 0.000 0.558 372 S N 0.801 116.510 115.700 0.016 0.000 2.523 372 S HA 0.284 4.768 4.470 0.022 0.000 0.275 372 S C 0.897 175.537 174.600 0.067 0.000 1.281 372 S CA -0.300 57.916 58.200 0.028 0.000 1.050 372 S CB 1.800 64.995 63.200 -0.009 0.000 0.937 372 S HN 0.338 nan 8.310 nan 0.000 0.492 373 T N 1.820 116.419 114.554 0.075 0.000 2.897 373 T HA 0.535 4.898 4.350 0.022 0.000 0.294 373 T C -0.195 174.596 174.700 0.152 0.000 1.004 373 T CA -0.690 61.474 62.100 0.106 0.000 1.106 373 T CB 0.177 69.100 68.868 0.091 0.000 0.949 373 T HN 0.489 nan 8.240 nan 0.000 0.520 374 V N 2.499 122.543 119.914 0.217 0.000 2.769 374 V HA 0.807 4.940 4.120 0.022 0.000 0.312 374 V C -0.781 175.519 176.094 0.344 0.000 1.061 374 V CA -1.229 61.280 62.300 0.348 0.000 0.931 374 V CB 1.390 33.556 31.823 0.571 0.000 1.010 374 V HN 0.879 nan 8.190 nan 0.000 0.433 375 I N 4.103 124.879 120.570 0.344 0.000 2.378 375 I HA 0.508 4.691 4.170 0.022 0.000 0.291 375 I C -1.113 175.192 176.117 0.313 0.000 0.992 375 I CA -0.304 61.160 61.300 0.274 0.000 1.154 375 I CB 1.619 39.718 38.000 0.165 0.000 1.315 375 I HN 0.610 nan 8.210 nan 0.000 0.448 376 Y N 4.470 124.826 120.300 0.094 0.000 2.328 376 Y HA 0.343 4.910 4.550 0.027 0.000 0.333 376 Y C 0.261 176.194 175.900 0.054 0.000 0.958 376 Y CA -0.835 57.309 58.100 0.072 0.000 1.167 376 Y CB 1.510 40.028 38.460 0.097 0.000 1.151 376 Y HN 0.507 nan 8.280 nan 0.000 0.470 377 E N 3.620 123.869 120.200 0.082 0.000 2.223 377 E HA 0.493 4.856 4.350 0.022 0.000 0.282 377 E C -1.485 175.173 176.600 0.095 0.000 1.046 377 E CA -0.337 56.105 56.400 0.070 0.000 0.857 377 E CB 0.578 30.290 29.700 0.019 0.000 1.055 377 E HN 0.404 nan 8.360 nan 0.000 0.409 378 V N 4.687 124.669 119.914 0.113 0.000 2.487 378 V HA 0.288 4.421 4.120 0.022 0.000 0.298 378 V C -0.341 175.800 176.094 0.078 0.000 1.028 378 V CA -0.838 61.542 62.300 0.132 0.000 0.860 378 V CB 1.544 33.475 31.823 0.181 0.000 0.991 378 V HN 0.729 nan 8.190 nan 0.000 0.427 379 E N 3.812 124.050 120.200 0.064 0.000 2.129 379 E HA 0.418 4.781 4.350 0.022 0.000 0.268 379 E C -1.187 175.443 176.600 0.050 0.000 0.900 379 E CA -0.927 55.493 56.400 0.033 0.000 0.755 379 E CB 1.646 31.339 29.700 -0.013 0.000 1.117 379 E HN 0.623 nan 8.360 nan 0.000 0.410 380 L N 6.834 128.084 121.223 0.045 0.000 2.385 380 L HA 0.105 4.459 4.340 0.022 0.000 0.285 380 L C 0.265 177.162 176.870 0.044 0.000 1.125 380 L CA 0.339 55.207 54.840 0.048 0.000 0.890 380 L CB 0.665 42.752 42.059 0.048 0.000 1.251 380 L HN 0.588 nan 8.230 nan 0.000 0.445 381 V N 2.970 122.900 119.914 0.027 0.000 2.244 381 V HA -0.010 4.123 4.120 0.022 0.000 0.244 381 V C 1.185 177.275 176.094 -0.007 0.000 1.042 381 V CA 1.609 63.911 62.300 0.004 0.000 1.006 381 V CB -0.670 31.151 31.823 -0.003 0.000 0.641 381 V HN 0.941 nan 8.190 nan 0.000 0.446 382 S N -0.798 114.899 115.700 -0.004 0.000 2.727 382 S HA 0.769 5.252 4.470 0.022 0.000 0.278 382 S C -1.088 173.537 174.600 0.041 0.000 1.186 382 S CA -0.618 57.549 58.200 -0.056 0.000 0.836 382 S CB 2.331 65.454 63.200 -0.127 0.000 1.186 382 S HN 0.654 nan 8.310 nan 0.000 0.499 383 F N -2.014 117.864 119.950 -0.121 0.000 2.744 383 F HA 0.780 5.319 4.527 0.020 0.000 0.311 383 F C -2.233 173.499 175.800 -0.114 0.000 1.144 383 F CA -1.239 56.676 58.000 -0.141 0.000 0.938 383 F CB 1.022 39.927 39.000 -0.158 0.000 1.292 383 F HN 0.470 nan 8.300 nan 0.000 0.444 384 V N 2.622 122.595 119.914 0.098 0.000 2.376 384 V HA 0.361 4.494 4.120 0.022 0.000 0.287 384 V C -0.085 176.102 176.094 0.156 0.000 1.015 384 V CA -1.047 61.278 62.300 0.042 0.000 0.834 384 V CB 1.385 33.191 31.823 -0.029 0.000 1.001 384 V HN 0.748 nan 8.190 nan 0.000 0.428 385 K N 2.339 122.868 120.400 0.215 0.000 2.440 385 K HA 0.072 4.406 4.320 0.022 0.000 0.270 385 K C 0.190 176.828 176.600 0.063 0.000 0.980 385 K CA -0.174 56.206 56.287 0.155 0.000 0.953 385 K CB 0.487 33.086 32.500 0.165 0.000 0.925 385 K HN 0.690 nan 8.250 nan 0.000 0.497 386 D N 0.000 120.420 120.400 0.034 0.000 6.856 386 D HA 0.000 4.653 4.640 0.022 0.000 0.175 386 D CA 0.000 54.011 54.000 0.018 0.000 0.868 386 D CB 0.000 40.805 40.800 0.008 0.000 0.688 386 D HN 0.000 nan 8.370 nan 0.000 0.683