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 1srq_1_B DATA FIRST_RESID 79 DATA SEQUENCE VKLECNPTAR IYRKHFLGKE HFNYYSLDTA LGHLVFSLKY DVIGDQEHLR DATA SEQUENCE LLLRTKCRTY HDVIPISXXX XFPNVVQMAK LVCEDVNVDR FYPVLYPKAS DATA SEQUENCE RLIVTFDEHV ISNNFKFGVI YQKLGQTSEE ELFSTNEESP AFVEFLEFLG DATA SEQUENCE QKVKXXXXXX FRGGXXXXXX XTGTESVYCN FRNKEIMFHV STKLPYTXXX DATA SEQUENCE AQQLQRKRHI GNDIVAVVFQ DENTPFVPDM IASNFLHAYV VVQAXXXXXX DATA SEQUENCE XXXYKVSVTA RDDVPFFGPP LPDPAVFRKG PEFQEFLLTK LINAEYACYK DATA SEQUENCE AEKFAKLEER TRAALLETLY EELHIHSQSM MGL 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 79 V HA 0.000 nan 4.120 nan 0.000 0.244 79 V C 0.000 176.088 176.094 -0.009 0.000 1.182 79 V CA 0.000 62.308 62.300 0.013 0.000 1.235 79 V CB 0.000 31.849 31.823 0.044 0.000 1.184 80 K N 3.395 123.781 120.400 -0.024 0.000 2.168 80 K HA 0.218 4.538 4.320 0.000 0.000 0.244 80 K C -0.392 176.175 176.600 -0.054 0.000 1.065 80 K CA -0.206 56.051 56.287 -0.050 0.000 0.808 80 K CB 0.319 32.788 32.500 -0.051 0.000 1.080 80 K HN 0.413 nan 8.250 nan 0.000 0.526 81 L N 1.783 122.957 121.223 -0.082 0.000 2.264 81 L HA 0.101 4.441 4.340 0.000 0.000 0.289 81 L C 0.649 177.401 176.870 -0.195 0.000 1.044 81 L CA 0.371 55.156 54.840 -0.092 0.000 0.807 81 L CB 0.647 42.676 42.059 -0.050 0.000 1.192 81 L HN 0.501 nan 8.230 nan 0.000 0.425 82 E N 1.818 121.927 120.200 -0.153 0.000 2.629 82 E HA -0.092 4.258 4.350 0.000 0.000 0.213 82 E C 0.390 176.693 176.600 -0.495 0.000 1.371 82 E CA -0.096 56.192 56.400 -0.186 0.000 1.170 82 E CB -0.301 29.397 29.700 -0.004 0.000 1.173 82 E HN 0.660 nan 8.360 nan 0.000 0.474 83 C N -0.807 118.007 119.300 -0.810 0.000 2.520 83 C HA 0.222 4.682 4.460 0.000 0.000 0.376 83 C C 0.929 175.687 174.990 -0.387 0.000 1.268 83 C CA -1.437 56.977 59.018 -1.006 0.000 2.414 83 C CB 0.489 27.649 27.740 -0.965 0.000 2.521 83 C HN 0.413 nan 8.230 nan 0.000 0.618 84 N N 3.192 121.748 118.700 -0.239 0.000 2.301 84 N HA -0.007 4.733 4.740 0.000 0.000 0.267 84 N C -0.945 174.502 175.510 -0.105 0.000 1.304 84 N CA -0.466 52.514 53.050 -0.117 0.000 0.851 84 N CB 0.849 39.293 38.487 -0.072 0.000 1.070 84 N HN 0.620 nan 8.380 nan 0.000 0.483 85 P HA -0.125 nan 4.420 nan 0.000 0.218 85 P C 1.115 178.391 177.300 -0.040 0.000 1.149 85 P CA 1.318 64.387 63.100 -0.051 0.000 0.817 85 P CB -0.180 31.509 31.700 -0.019 0.000 0.785 86 T N -3.236 111.303 114.554 -0.026 0.000 3.227 86 T HA 0.223 4.573 4.350 0.000 0.000 0.257 86 T C 1.494 176.184 174.700 -0.016 0.000 1.162 86 T CA 0.648 62.733 62.100 -0.025 0.000 1.051 86 T CB -0.776 68.109 68.868 0.029 0.000 0.953 86 T HN 0.044 nan 8.240 nan 0.000 0.535 87 A N 0.933 123.739 122.820 -0.024 0.000 2.303 87 A HA 0.341 4.661 4.320 0.000 0.000 0.217 87 A C 2.391 179.979 177.584 0.008 0.000 1.205 87 A CA -0.391 51.642 52.037 -0.007 0.000 0.875 87 A CB -0.014 18.960 19.000 -0.043 0.000 0.910 87 A HN 0.413 nan 8.150 nan 0.000 0.501 88 R N -0.212 120.287 120.500 -0.003 0.000 2.223 88 R HA 0.223 4.563 4.340 0.000 0.000 0.198 88 R C 1.457 177.792 176.300 0.059 0.000 0.984 88 R CA 0.505 56.614 56.100 0.015 0.000 1.018 88 R CB -0.286 30.010 30.300 -0.006 0.000 0.945 88 R HN 0.528 nan 8.270 nan 0.000 0.479 89 I N 0.285 120.886 120.570 0.052 0.000 2.226 89 I HA -0.319 3.851 4.170 0.000 0.000 0.245 89 I C 2.332 178.585 176.117 0.226 0.000 1.100 89 I CA 1.454 62.809 61.300 0.092 0.000 1.374 89 I CB -0.407 37.510 38.000 -0.138 0.000 1.057 89 I HN 0.053 nan 8.210 nan 0.000 0.413 90 Y N 1.782 122.109 120.300 0.045 0.000 2.181 90 Y HA -0.267 4.283 4.550 0.000 0.000 0.288 90 Y C 2.812 178.782 175.900 0.117 0.000 1.146 90 Y CA 1.748 59.871 58.100 0.038 0.000 1.164 90 Y CB -0.305 38.109 38.460 -0.076 0.000 0.982 90 Y HN -0.028 nan 8.280 nan 0.000 0.515 91 R N 0.268 120.844 120.500 0.126 0.000 2.092 91 R HA -0.128 4.212 4.340 0.000 0.000 0.231 91 R C 2.358 178.639 176.300 -0.031 0.000 1.119 91 R CA 1.342 57.457 56.100 0.026 0.000 0.970 91 R CB -0.157 30.181 30.300 0.065 0.000 0.864 91 R HN 0.164 nan 8.270 nan 0.000 0.440 92 K N -0.830 119.578 120.400 0.012 0.000 2.155 92 K HA -0.103 4.217 4.320 0.000 0.000 0.203 92 K C 1.392 177.849 176.600 -0.239 0.000 1.052 92 K CA 1.136 57.374 56.287 -0.081 0.000 0.948 92 K CB 0.145 32.636 32.500 -0.015 0.000 0.728 92 K HN 0.458 nan 8.250 nan 0.000 0.448 93 H N -2.360 116.679 119.070 -0.051 0.000 2.657 93 H HA 0.074 4.630 4.556 0.000 0.000 0.262 93 H C 1.585 176.724 175.328 -0.314 0.000 0.965 93 H CA 0.319 56.279 56.048 -0.146 0.000 1.184 93 H CB 0.369 30.058 29.762 -0.121 0.000 1.443 93 H HN 0.031 nan 8.280 nan 0.000 0.462 94 F N 1.131 120.867 119.950 -0.358 0.000 2.222 94 F HA 0.067 4.594 4.527 0.000 0.000 0.285 94 F C 0.994 176.304 175.800 -0.817 0.000 1.068 94 F CA -0.206 57.346 58.000 -0.747 0.000 1.265 94 F CB -0.464 37.793 39.000 -1.239 0.000 1.087 94 F HN -0.100 nan 8.300 nan 0.000 0.511 95 L N 1.017 121.839 121.223 -0.667 0.000 2.667 95 L HA 0.210 4.550 4.340 0.000 0.000 0.278 95 L C 1.135 177.933 176.870 -0.121 0.000 1.217 95 L CA 1.054 55.700 54.840 -0.323 0.000 0.935 95 L CB -0.148 41.797 42.059 -0.190 0.000 1.193 95 L HN 0.584 nan 8.230 nan 0.000 0.493 96 G N 2.659 111.457 108.800 -0.002 0.000 2.179 96 G HA2 -0.248 3.712 3.960 0.000 0.000 0.260 96 G HA3 -0.248 3.712 3.960 0.000 0.000 0.260 96 G C 0.347 175.241 174.900 -0.011 0.000 0.977 96 G CA 0.467 45.563 45.100 -0.007 0.000 0.641 96 G HN 0.604 nan 8.290 nan 0.000 0.533 97 K N 0.269 120.680 120.400 0.018 0.000 2.350 97 K HA 0.488 4.808 4.320 0.000 0.000 0.241 97 K C -0.349 176.298 176.600 0.079 0.000 0.994 97 K CA -0.991 55.297 56.287 0.002 0.000 0.839 97 K CB 1.664 34.127 32.500 -0.063 0.000 1.244 97 K HN 0.266 nan 8.250 nan 0.000 0.443 98 E N 3.536 123.726 120.200 -0.016 0.000 2.292 98 E HA -0.020 4.330 4.350 0.000 0.000 0.265 98 E C -0.097 176.465 176.600 -0.064 0.000 1.093 98 E CA 0.340 56.673 56.400 -0.111 0.000 0.922 98 E CB -0.069 29.574 29.700 -0.095 0.000 1.001 98 E HN 0.497 nan 8.360 nan 0.000 0.444 99 H N 1.194 120.107 119.070 -0.261 0.000 2.943 99 H HA 0.498 5.054 4.556 0.000 0.000 0.323 99 H C -1.217 173.910 175.328 -0.335 0.000 1.296 99 H CA -1.253 54.730 56.048 -0.109 0.000 1.155 99 H CB 0.817 30.695 29.762 0.193 0.000 1.882 99 H HN 0.255 nan 8.280 nan 0.000 0.553 100 F N -0.155 119.920 119.950 0.209 0.000 2.565 100 F HA 0.372 4.899 4.527 0.000 0.000 0.313 100 F C -0.564 175.284 175.800 0.079 0.000 1.091 100 F CA -0.648 57.365 58.000 0.022 0.000 0.915 100 F CB 2.167 41.218 39.000 0.084 0.000 1.208 100 F HN 0.493 nan 8.300 nan 0.000 0.453 101 N N 1.920 120.672 118.700 0.085 0.000 2.354 101 N HA 0.530 5.270 4.740 0.000 0.000 0.287 101 N C -1.611 173.871 175.510 -0.047 0.000 1.016 101 N CA -0.658 52.465 53.050 0.121 0.000 0.871 101 N CB 1.673 40.269 38.487 0.182 0.000 1.299 101 N HN 0.387 nan 8.380 nan 0.000 0.482 102 Y N 0.786 121.205 120.300 0.199 0.000 2.675 102 Y HA 0.608 5.158 4.550 0.000 0.000 0.328 102 Y C -0.406 175.779 175.900 0.476 0.000 1.092 102 Y CA -0.829 57.424 58.100 0.256 0.000 1.190 102 Y CB 1.005 39.529 38.460 0.107 0.000 1.350 102 Y HN 0.493 nan 8.280 nan 0.000 0.525 103 Y N -2.484 118.210 120.300 0.655 0.000 2.638 103 Y HA 0.813 5.363 4.550 0.000 0.000 0.335 103 Y C -0.934 175.371 175.900 0.676 0.000 1.155 103 Y CA -1.223 57.244 58.100 0.612 0.000 1.046 103 Y CB 1.703 40.344 38.460 0.302 0.000 1.303 103 Y HN 0.511 nan 8.280 nan 0.000 0.460 104 S N 0.611 116.784 115.700 0.787 0.000 2.636 104 S HA 0.588 5.058 4.470 0.000 0.000 0.268 104 S C -2.586 172.236 174.600 0.369 0.000 1.159 104 S CA -0.693 57.745 58.200 0.396 0.000 0.815 104 S CB 1.591 64.638 63.200 -0.255 0.000 1.130 104 S HN 0.773 nan 8.310 nan 0.000 0.471 105 L N 3.398 124.708 121.223 0.145 0.000 2.387 105 L HA 0.460 4.800 4.340 0.000 0.000 0.259 105 L C -0.661 176.156 176.870 -0.088 0.000 1.050 105 L CA -0.223 54.603 54.840 -0.023 0.000 0.922 105 L CB 0.554 42.622 42.059 0.016 0.000 1.280 105 L HN 0.733 nan 8.230 nan 0.000 0.449 106 D N 2.027 122.362 120.400 -0.108 0.000 2.346 106 D HA -0.019 4.621 4.640 0.000 0.000 0.260 106 D C 1.141 177.380 176.300 -0.103 0.000 1.252 106 D CA 0.142 54.079 54.000 -0.105 0.000 0.895 106 D CB 1.359 42.110 40.800 -0.080 0.000 1.097 106 D HN 0.644 nan 8.370 nan 0.000 0.489 107 T N 1.221 115.722 114.554 -0.088 0.000 3.118 107 T HA -0.010 4.340 4.350 0.000 0.000 0.269 107 T C 1.135 175.795 174.700 -0.066 0.000 1.166 107 T CA 0.806 62.860 62.100 -0.076 0.000 1.073 107 T CB 0.193 69.026 68.868 -0.060 0.000 0.884 107 T HN 0.346 nan 8.240 nan 0.000 0.550 108 A N 0.235 123.016 122.820 -0.065 0.000 2.048 108 A HA 0.592 4.912 4.320 0.000 0.000 0.197 108 A C 1.566 179.126 177.584 -0.039 0.000 1.486 108 A CA -0.289 51.720 52.037 -0.046 0.000 1.029 108 A CB 0.334 19.312 19.000 -0.037 0.000 1.101 108 A HN 0.443 nan 8.150 nan 0.000 0.470 109 L N 0.239 121.435 121.223 -0.045 0.000 2.965 109 L HA 0.379 4.719 4.340 0.000 0.000 0.254 109 L C 1.420 178.258 176.870 -0.052 0.000 1.220 109 L CA 0.258 55.086 54.840 -0.020 0.000 1.023 109 L CB 0.222 42.289 42.059 0.015 0.000 1.355 109 L HN 0.632 nan 8.230 nan 0.000 0.545 110 G N 0.266 108.990 108.800 -0.127 0.000 2.611 110 G HA2 -0.358 3.602 3.960 0.000 0.000 0.301 110 G HA3 -0.358 3.602 3.960 0.000 0.000 0.301 110 G C -0.073 174.622 174.900 -0.342 0.000 1.233 110 G CA 0.253 45.186 45.100 -0.278 0.000 0.993 110 G HN 0.507 nan 8.290 nan 0.000 0.553 111 H N -0.566 118.368 119.070 -0.227 0.000 2.690 111 H HA 0.631 5.187 4.556 0.000 0.000 0.365 111 H C 0.281 175.565 175.328 -0.074 0.000 1.142 111 H CA 0.004 55.817 56.048 -0.391 0.000 1.417 111 H CB 0.965 30.436 29.762 -0.486 0.000 1.446 111 H HN 0.495 nan 8.280 nan 0.000 0.599 112 L N 1.547 122.924 121.223 0.257 0.000 2.434 112 L HA 0.463 4.803 4.340 0.000 0.000 0.260 112 L C -1.171 176.000 176.870 0.502 0.000 0.983 112 L CA -0.633 54.418 54.840 0.352 0.000 0.820 112 L CB 2.387 44.646 42.059 0.333 0.000 1.361 112 L HN 0.408 nan 8.230 nan 0.000 0.410 113 V N 2.461 122.601 119.914 0.376 0.000 2.501 113 V HA 0.337 4.457 4.120 0.000 0.000 0.277 113 V C -1.058 175.258 176.094 0.371 0.000 1.004 113 V CA -0.412 62.098 62.300 0.351 0.000 0.862 113 V CB 1.302 33.194 31.823 0.115 0.000 1.035 113 V HN 0.452 nan 8.190 nan 0.000 0.448 114 F N 3.164 123.264 119.950 0.251 0.000 2.408 114 F HA 0.745 5.272 4.527 0.000 0.000 0.344 114 F C 0.436 176.348 175.800 0.187 0.000 1.112 114 F CA -0.649 57.440 58.000 0.149 0.000 1.096 114 F CB 1.760 40.724 39.000 -0.059 0.000 1.129 114 F HN 0.391 nan 8.300 nan 0.000 0.486 115 S N 6.385 122.173 115.700 0.148 0.000 2.502 115 S HA 0.777 5.247 4.470 0.000 0.000 0.304 115 S C -1.123 173.448 174.600 -0.049 0.000 1.097 115 S CA -0.591 57.607 58.200 -0.003 0.000 1.045 115 S CB 1.535 64.603 63.200 -0.219 0.000 1.019 115 S HN 0.618 nan 8.310 nan 0.000 0.481 116 L N 0.927 122.249 121.223 0.164 0.000 2.393 116 L HA 0.879 5.219 4.340 0.000 0.000 0.260 116 L C -0.950 176.217 176.870 0.496 0.000 1.002 116 L CA -0.689 54.292 54.840 0.235 0.000 0.818 116 L CB 1.736 43.681 42.059 -0.191 0.000 1.369 116 L HN 0.563 nan 8.230 nan 0.000 0.412 117 K N 1.752 122.343 120.400 0.319 0.000 2.553 117 K HA 0.412 4.732 4.320 0.000 0.000 0.250 117 K C -2.131 174.579 176.600 0.183 0.000 0.953 117 K CA -0.621 55.758 56.287 0.154 0.000 0.800 117 K CB 1.720 33.989 32.500 -0.384 0.000 1.243 117 K HN 0.752 nan 8.250 nan 0.000 0.435 118 Y N 2.494 122.882 120.300 0.147 0.000 2.334 118 Y HA 0.492 5.042 4.550 0.000 0.000 0.328 118 Y C -1.142 174.805 175.900 0.079 0.000 1.130 118 Y CA -0.063 58.126 58.100 0.148 0.000 1.163 118 Y CB 1.540 40.154 38.460 0.256 0.000 1.207 118 Y HN 0.736 nan 8.280 nan 0.000 0.471 119 D N 4.390 124.391 120.400 -0.664 0.000 2.548 119 D HA 0.316 4.956 4.640 0.000 0.000 0.214 119 D C -1.482 174.502 176.300 -0.527 0.000 1.345 119 D CA -0.243 53.474 54.000 -0.471 0.000 0.945 119 D CB 1.035 41.707 40.800 -0.214 0.000 1.499 119 D HN 0.756 nan 8.370 nan 0.000 0.579 120 V N 2.954 122.590 119.914 -0.464 0.000 2.356 120 V HA 0.586 4.706 4.120 0.000 0.000 0.258 120 V C 1.277 177.292 176.094 -0.130 0.000 1.065 120 V CA 0.049 62.190 62.300 -0.266 0.000 0.935 120 V CB 0.484 32.218 31.823 -0.147 0.000 1.061 120 V HN 0.718 nan 8.190 nan 0.000 0.484 121 I N 5.275 125.784 120.570 -0.100 0.000 2.330 121 I HA 0.574 4.744 4.170 0.000 0.000 0.280 121 I C 1.549 177.646 176.117 -0.033 0.000 1.069 121 I CA 0.614 61.880 61.300 -0.057 0.000 1.873 121 I CB -1.252 36.722 38.000 -0.044 0.000 1.476 121 I HN 1.933 nan 8.210 nan 0.000 0.813 122 G N 1.145 109.927 108.800 -0.029 0.000 3.729 122 G HA2 -0.415 3.545 3.960 0.000 0.000 0.327 122 G HA3 -0.415 3.545 3.960 0.000 0.000 0.327 122 G C 1.116 176.015 174.900 -0.002 0.000 1.293 122 G CA 1.520 46.612 45.100 -0.012 0.000 1.011 122 G HN 1.595 nan 8.290 nan 0.000 0.673 123 D N -0.018 120.382 120.400 -0.000 0.000 2.084 123 D HA 0.451 5.091 4.640 0.000 0.000 0.196 123 D C 1.862 178.170 176.300 0.013 0.000 0.985 123 D CA 3.385 57.389 54.000 0.007 0.000 0.826 123 D CB -0.699 40.105 40.800 0.006 0.000 0.978 123 D HN 1.791 nan 8.370 nan 0.000 0.456 124 Q N 0.228 120.031 119.800 0.005 0.000 2.306 124 Q HA 0.542 4.882 4.340 0.000 0.000 0.265 124 Q C -0.333 175.664 176.000 -0.004 0.000 1.022 124 Q CA -0.275 55.535 55.803 0.010 0.000 0.853 124 Q CB 0.606 29.349 28.738 0.008 0.000 1.327 124 Q HN 0.775 nan 8.270 nan 0.000 0.449 125 E N -0.040 120.172 120.200 0.019 0.000 2.146 125 E HA 0.568 4.918 4.350 0.000 0.000 0.282 125 E C -0.384 176.209 176.600 -0.012 0.000 0.989 125 E CA -0.228 56.164 56.400 -0.012 0.000 0.799 125 E CB 0.418 30.195 29.700 0.129 0.000 1.088 125 E HN 0.955 nan 8.360 nan 0.000 0.397 126 H N 3.153 122.172 119.070 -0.085 0.000 2.472 126 H HA 0.650 5.206 4.556 0.000 0.000 0.338 126 H C -1.280 174.023 175.328 -0.042 0.000 1.133 126 H CA -0.829 55.191 56.048 -0.047 0.000 1.216 126 H CB 1.649 31.382 29.762 -0.049 0.000 1.497 126 H HN 0.617 nan 8.280 nan 0.000 0.500 127 L N 1.841 123.074 121.223 0.016 0.000 2.342 127 L HA 0.709 5.049 4.340 0.000 0.000 0.271 127 L C 0.125 177.025 176.870 0.049 0.000 1.008 127 L CA -0.859 54.021 54.840 0.067 0.000 0.818 127 L CB 1.879 43.979 42.059 0.070 0.000 1.296 127 L HN 0.870 nan 8.230 nan 0.000 0.427 128 R N 3.866 124.416 120.500 0.084 0.000 2.686 128 R HA 0.777 5.117 4.340 0.000 0.000 0.286 128 R C -2.045 174.464 176.300 0.349 0.000 0.969 128 R CA -0.568 55.615 56.100 0.138 0.000 0.898 128 R CB 1.489 31.801 30.300 0.020 0.000 1.183 128 R HN 0.624 nan 8.270 nan 0.000 0.456 129 L N 3.941 125.405 121.223 0.403 0.000 2.388 129 L HA 0.624 4.964 4.340 0.000 0.000 0.264 129 L C -1.297 175.902 176.870 0.550 0.000 0.998 129 L CA -1.151 53.997 54.840 0.512 0.000 0.817 129 L CB 2.285 44.615 42.059 0.451 0.000 1.338 129 L HN 0.486 nan 8.230 nan 0.000 0.414 130 L N 3.179 124.701 121.223 0.500 0.000 2.573 130 L HA 0.459 4.799 4.340 0.000 0.000 0.260 130 L C -1.540 175.572 176.870 0.403 0.000 0.997 130 L CA -0.106 54.934 54.840 0.334 0.000 0.890 130 L CB 1.546 43.599 42.059 -0.011 0.000 1.179 130 L HN 0.389 nan 8.230 nan 0.000 0.439 131 L N 4.421 125.858 121.223 0.356 0.000 2.262 131 L HA 0.548 4.888 4.340 0.000 0.000 0.288 131 L C -0.158 176.877 176.870 0.276 0.000 1.035 131 L CA -0.029 54.971 54.840 0.267 0.000 0.820 131 L CB 0.896 42.966 42.059 0.019 0.000 1.204 131 L HN 0.473 nan 8.230 nan 0.000 0.424 132 R N 2.802 123.450 120.500 0.246 0.000 2.254 132 R HA 0.620 4.960 4.340 0.000 0.000 0.318 132 R C -0.056 176.370 176.300 0.210 0.000 1.031 132 R CA -0.251 55.975 56.100 0.211 0.000 0.905 132 R CB 1.068 31.440 30.300 0.120 0.000 1.050 132 R HN 0.779 nan 8.270 nan 0.000 0.456 133 T N -1.415 113.273 114.554 0.222 0.000 2.910 133 T HA 0.284 4.634 4.350 0.000 0.000 0.287 133 T C 0.709 175.524 174.700 0.190 0.000 1.050 133 T CA -1.134 61.084 62.100 0.196 0.000 1.011 133 T CB 1.519 70.517 68.868 0.218 0.000 1.195 133 T HN 0.387 nan 8.240 nan 0.000 0.540 134 K N -0.275 120.221 120.400 0.161 0.000 2.616 134 K HA 0.088 4.408 4.320 0.000 0.000 0.192 134 K C 1.157 177.852 176.600 0.160 0.000 1.031 134 K CA 0.859 57.245 56.287 0.166 0.000 1.004 134 K CB -0.779 31.798 32.500 0.127 0.000 0.810 134 K HN 0.720 nan 8.250 nan 0.000 0.497 135 C N -3.648 115.744 119.300 0.153 0.000 4.914 135 C HA 0.329 4.789 4.460 0.000 0.000 0.505 135 C C 0.214 175.258 174.990 0.090 0.000 1.350 135 C CA -0.865 58.227 59.018 0.123 0.000 2.421 135 C CB 0.069 27.868 27.740 0.098 0.000 3.334 135 C HN 0.146 nan 8.230 nan 0.000 0.512 136 R N 1.978 122.523 120.500 0.075 0.000 2.807 136 R HA 0.676 5.016 4.340 0.000 0.000 0.276 136 R C -0.744 175.557 176.300 0.002 0.000 0.979 136 R CA 0.763 56.828 56.100 -0.058 0.000 0.928 136 R CB 1.808 31.949 30.300 -0.264 0.000 1.191 136 R HN 0.545 nan 8.270 nan 0.000 0.471 137 T N -0.184 114.338 114.554 -0.053 0.000 2.829 137 T HA 0.483 4.833 4.350 0.000 0.000 0.280 137 T C -1.120 173.561 174.700 -0.032 0.000 0.999 137 T CA -0.544 61.602 62.100 0.076 0.000 0.983 137 T CB 0.847 69.802 68.868 0.145 0.000 0.968 137 T HN 0.373 nan 8.240 nan 0.000 0.446 138 Y N 1.627 122.004 120.300 0.129 0.000 2.335 138 Y HA 0.547 5.097 4.550 0.000 0.000 0.338 138 Y C 0.364 176.375 175.900 0.185 0.000 0.977 138 Y CA -0.751 57.424 58.100 0.124 0.000 1.114 138 Y CB 1.470 39.973 38.460 0.071 0.000 1.182 138 Y HN 0.931 nan 8.280 nan 0.000 0.463 139 H N 1.902 121.099 119.070 0.210 0.000 2.524 139 H HA 0.624 5.180 4.556 0.000 0.000 0.353 139 H C -1.522 173.898 175.328 0.153 0.000 1.136 139 H CA -0.628 55.524 56.048 0.174 0.000 1.193 139 H CB 1.553 31.389 29.762 0.124 0.000 1.558 139 H HN 0.664 nan 8.280 nan 0.000 0.515 140 D N 2.372 122.441 120.400 -0.551 0.000 2.623 140 D HA 0.315 4.955 4.640 0.000 0.000 0.241 140 D C -1.507 174.569 176.300 -0.372 0.000 1.241 140 D CA -0.388 53.361 54.000 -0.418 0.000 0.788 140 D CB 2.448 43.183 40.800 -0.109 0.000 1.413 140 D HN 0.322 nan 8.370 nan 0.000 0.429 141 V N 2.667 122.449 119.914 -0.220 0.000 2.398 141 V HA 0.446 4.566 4.120 0.000 0.000 0.282 141 V C -0.091 175.974 176.094 -0.048 0.000 1.014 141 V CA -0.595 61.644 62.300 -0.101 0.000 0.838 141 V CB 1.086 32.861 31.823 -0.080 0.000 1.018 141 V HN 0.371 nan 8.190 nan 0.000 0.432 142 I N 6.902 127.458 120.570 -0.023 0.000 2.315 142 I HA 0.389 4.559 4.170 0.000 0.000 0.291 142 I C -2.203 173.908 176.117 -0.010 0.000 1.006 142 I CA -1.982 59.307 61.300 -0.017 0.000 1.265 142 I CB 2.056 40.045 38.000 -0.018 0.000 1.387 142 I HN 0.372 nan 8.210 nan 0.000 0.475 143 P HA 0.247 nan 4.420 nan 0.000 0.256 143 P C -0.249 177.052 177.300 0.002 0.000 1.689 143 P CA -0.208 62.890 63.100 -0.002 0.000 1.124 143 P CB 0.457 32.155 31.700 -0.003 0.000 1.766 144 I N 1.617 122.191 120.570 0.007 0.000 3.211 144 I HA 0.274 4.444 4.170 0.000 0.000 0.297 144 I C 0.915 177.049 176.117 0.029 0.000 1.095 144 I CA 0.172 61.469 61.300 -0.005 0.000 1.239 144 I CB 1.066 39.025 38.000 -0.068 0.000 1.455 144 I HN 0.167 nan 8.210 nan 0.000 0.630 151 P HA 0.335 nan 4.420 nan 0.000 0.288 151 P C -0.984 176.276 177.300 -0.067 0.000 1.267 151 P CA -0.454 62.533 63.100 -0.187 0.000 0.815 151 P CB 1.367 32.920 31.700 -0.244 0.000 0.989 152 N N 0.477 119.175 118.700 -0.004 0.000 2.288 152 N HA -0.047 4.693 4.740 0.000 0.000 0.237 152 N C 1.043 176.533 175.510 -0.033 0.000 1.311 152 N CA -0.547 52.507 53.050 0.008 0.000 0.909 152 N CB 0.195 38.684 38.487 0.002 0.000 1.167 152 N HN 0.077 nan 8.380 nan 0.000 0.476 153 V N 0.778 120.645 119.914 -0.079 0.000 2.231 153 V HA -0.242 3.878 4.120 0.000 0.000 0.248 153 V C 1.993 178.065 176.094 -0.038 0.000 1.054 153 V CA 2.106 64.301 62.300 -0.175 0.000 1.015 153 V CB -0.648 30.945 31.823 -0.383 0.000 0.638 153 V HN 0.630 nan 8.190 nan 0.000 0.444 154 V N -0.383 119.574 119.914 0.071 0.000 2.233 154 V HA -0.362 3.758 4.120 0.000 0.000 0.247 154 V C 2.525 178.659 176.094 0.066 0.000 1.050 154 V CA 2.707 65.115 62.300 0.181 0.000 1.010 154 V CB -0.768 31.145 31.823 0.150 0.000 0.637 154 V HN 0.661 nan 8.190 nan 0.000 0.444 155 Q N -1.142 118.670 119.800 0.020 0.000 2.197 155 Q HA -0.300 4.040 4.340 0.000 0.000 0.211 155 Q C 2.196 178.192 176.000 -0.008 0.000 0.993 155 Q CA 2.289 58.087 55.803 -0.009 0.000 0.883 155 Q CB -0.267 28.457 28.738 -0.024 0.000 0.916 155 Q HN 0.617 nan 8.270 nan 0.000 0.418 156 M N -0.951 118.665 119.600 0.027 0.000 2.175 156 M HA -0.162 4.318 4.480 0.000 0.000 0.264 156 M C 2.257 178.623 176.300 0.109 0.000 1.063 156 M CA 1.395 56.762 55.300 0.112 0.000 1.119 156 M CB -0.211 32.496 32.600 0.179 0.000 1.377 156 M HN 0.261 nan 8.290 nan 0.000 0.415 157 A N 0.295 123.054 122.820 -0.101 0.000 1.854 157 A HA -0.116 4.204 4.320 0.000 0.000 0.214 157 A C 2.099 179.531 177.584 -0.253 0.000 1.192 157 A CA 1.347 53.043 52.037 -0.569 0.000 0.611 157 A CB -0.546 18.136 19.000 -0.531 0.000 0.832 157 A HN 0.324 nan 8.150 nan 0.000 0.442 158 K N -0.658 119.673 120.400 -0.116 0.000 2.442 158 K HA -0.035 4.285 4.320 0.000 0.000 0.199 158 K C 1.364 177.910 176.600 -0.091 0.000 1.044 158 K CA 0.718 56.948 56.287 -0.094 0.000 0.941 158 K CB -0.286 32.182 32.500 -0.053 0.000 0.759 158 K HN 0.469 nan 8.250 nan 0.000 0.472 159 L N -0.507 120.671 121.223 -0.076 0.000 2.529 159 L HA -0.034 4.306 4.340 0.000 0.000 0.223 159 L C 1.815 178.653 176.870 -0.054 0.000 1.113 159 L CA 0.156 54.966 54.840 -0.051 0.000 0.861 159 L CB 0.512 42.557 42.059 -0.024 0.000 1.012 159 L HN -0.071 nan 8.230 nan 0.000 0.461 160 V N -2.396 117.467 119.914 -0.086 0.000 3.307 160 V HA 0.119 4.239 4.120 0.000 0.000 0.244 160 V C 0.093 176.062 176.094 -0.209 0.000 1.196 160 V CA 0.192 62.450 62.300 -0.071 0.000 1.132 160 V CB 1.266 33.100 31.823 0.019 0.000 0.875 160 V HN 0.365 nan 8.190 nan 0.000 0.468 161 C N 1.954 121.067 119.300 -0.312 0.000 2.654 161 C HA 0.458 4.918 4.460 0.000 0.000 0.315 161 C C 1.489 176.304 174.990 -0.292 0.000 1.054 161 C CA -0.117 58.599 59.018 -0.504 0.000 1.419 161 C CB 0.228 27.572 27.740 -0.661 0.000 1.889 161 C HN 0.777 nan 8.230 nan 0.000 0.447 162 E N 0.755 120.822 120.200 -0.221 0.000 2.331 162 E HA -0.229 4.121 4.350 0.000 0.000 0.199 162 E C 1.074 177.603 176.600 -0.118 0.000 1.008 162 E CA 1.763 58.082 56.400 -0.135 0.000 0.843 162 E CB 0.019 29.663 29.700 -0.094 0.000 0.761 162 E HN 0.640 nan 8.360 nan 0.000 0.507 163 D N 0.487 120.801 120.400 -0.143 0.000 2.312 163 D HA -0.015 4.625 4.640 0.000 0.000 0.211 163 D C -0.043 176.202 176.300 -0.092 0.000 0.964 163 D CA 0.082 54.022 54.000 -0.101 0.000 0.877 163 D CB 0.191 40.937 40.800 -0.089 0.000 0.924 163 D HN 0.034 nan 8.370 nan 0.000 0.515 164 V N 1.531 121.380 119.914 -0.107 0.000 2.720 164 V HA -0.024 4.096 4.120 0.000 0.000 0.307 164 V C 0.637 176.677 176.094 -0.090 0.000 1.071 164 V CA 0.420 62.664 62.300 -0.093 0.000 1.199 164 V CB 0.635 32.414 31.823 -0.073 0.000 0.900 164 V HN 0.185 nan 8.190 nan 0.000 0.494 165 N N 3.299 121.935 118.700 -0.107 0.000 2.785 165 N HA 0.328 5.068 4.740 0.000 0.000 0.224 165 N C -0.972 174.459 175.510 -0.132 0.000 1.448 165 N CA -0.289 52.700 53.050 -0.102 0.000 0.748 165 N CB 1.045 39.487 38.487 -0.075 0.000 1.385 165 N HN 0.470 nan 8.380 nan 0.000 0.538 166 V N -1.228 118.572 119.914 -0.190 0.000 3.096 166 V HA 0.619 4.739 4.120 0.000 0.000 0.319 166 V C 0.951 176.932 176.094 -0.187 0.000 1.103 166 V CA -0.614 61.548 62.300 -0.230 0.000 1.016 166 V CB 1.665 33.241 31.823 -0.412 0.000 1.090 166 V HN 0.094 nan 8.190 nan 0.000 0.449 167 D N 0.391 120.691 120.400 -0.165 0.000 2.120 167 D HA 0.082 4.722 4.640 0.000 0.000 0.202 167 D C 0.827 177.024 176.300 -0.171 0.000 0.972 167 D CA 1.375 55.300 54.000 -0.124 0.000 0.837 167 D CB 0.229 40.985 40.800 -0.074 0.000 0.989 167 D HN 0.768 nan 8.370 nan 0.000 0.469 168 R N -1.146 119.185 120.500 -0.282 0.000 2.644 168 R HA 0.193 4.533 4.340 0.000 0.000 0.257 168 R C -1.501 174.458 176.300 -0.569 0.000 1.082 168 R CA -0.641 55.244 56.100 -0.358 0.000 0.927 168 R CB -0.295 29.808 30.300 -0.327 0.000 1.258 168 R HN -0.161 nan 8.270 nan 0.000 0.459 169 F N 1.483 121.213 119.950 -0.366 0.000 2.382 169 F HA 0.436 4.963 4.527 0.000 0.000 0.331 169 F C -0.166 175.381 175.800 -0.421 0.000 1.121 169 F CA 0.288 58.116 58.000 -0.286 0.000 1.183 169 F CB 0.769 39.696 39.000 -0.121 0.000 1.207 169 F HN 0.336 nan 8.300 nan 0.000 0.555 170 Y N 2.248 122.600 120.300 0.087 0.000 2.429 170 Y HA 0.417 4.967 4.550 0.000 0.000 0.342 170 Y C -2.334 173.487 175.900 -0.133 0.000 1.004 170 Y CA -2.974 55.027 58.100 -0.166 0.000 1.075 170 Y CB 1.405 39.512 38.460 -0.589 0.000 1.214 170 Y HN 0.272 nan 8.280 nan 0.000 0.455 171 P HA 0.222 nan 4.420 nan 0.000 0.294 171 P C -0.856 176.508 177.300 0.107 0.000 1.294 171 P CA -0.387 62.672 63.100 -0.068 0.000 0.827 171 P CB 1.644 33.310 31.700 -0.058 0.000 0.992 172 V N 5.015 124.994 119.914 0.108 0.000 2.555 172 V HA 0.069 4.189 4.120 0.000 0.000 0.286 172 V C 1.498 177.651 176.094 0.098 0.000 1.044 172 V CA 0.361 62.778 62.300 0.196 0.000 1.026 172 V CB 0.182 32.103 31.823 0.164 0.000 0.981 172 V HN 0.452 nan 8.190 nan 0.000 0.480 173 L N 3.835 125.135 121.223 0.128 0.000 3.016 173 L HA 0.302 4.642 4.340 0.000 0.000 0.267 173 L C 0.080 177.037 176.870 0.146 0.000 1.182 173 L CA -0.245 54.652 54.840 0.096 0.000 0.997 173 L CB 0.114 42.221 42.059 0.080 0.000 1.354 173 L HN 0.552 nan 8.230 nan 0.000 0.569 174 Y N 3.688 123.988 120.300 0.001 0.000 2.531 174 Y HA 0.213 4.763 4.550 0.000 0.000 0.347 174 Y C -1.519 174.353 175.900 -0.047 0.000 1.024 174 Y CA -3.066 55.020 58.100 -0.024 0.000 1.306 174 Y CB 0.763 39.206 38.460 -0.029 0.000 1.149 174 Y HN -0.038 nan 8.280 nan 0.000 0.527 175 P HA -0.149 nan 4.420 nan 0.000 0.221 175 P C 0.501 177.555 177.300 -0.411 0.000 1.145 175 P CA 1.651 64.617 63.100 -0.224 0.000 0.795 175 P CB 0.299 31.908 31.700 -0.151 0.000 0.775 176 K N -1.330 118.516 120.400 -0.924 0.000 2.397 176 K HA 0.296 4.616 4.320 0.000 0.000 0.202 176 K C 1.554 177.813 176.600 -0.569 0.000 1.022 176 K CA 0.054 55.845 56.287 -0.828 0.000 1.141 176 K CB 0.190 32.068 32.500 -1.036 0.000 0.857 176 K HN 0.024 nan 8.250 nan 0.000 0.514 177 A N 1.364 123.960 122.820 -0.373 0.000 1.872 177 A HA -0.145 4.175 4.320 0.000 0.000 0.214 177 A C 2.185 179.786 177.584 0.028 0.000 1.187 177 A CA 1.828 53.839 52.037 -0.043 0.000 0.614 177 A CB -0.485 18.568 19.000 0.088 0.000 0.826 177 A HN 0.336 nan 8.150 nan 0.000 0.442 178 S N 0.278 116.035 115.700 0.095 0.000 2.402 178 S HA -0.256 4.214 4.470 0.000 0.000 0.233 178 S C 1.938 176.658 174.600 0.199 0.000 1.030 178 S CA 1.489 59.860 58.200 0.286 0.000 1.003 178 S CB -0.505 62.948 63.200 0.420 0.000 0.813 178 S HN 0.608 nan 8.310 nan 0.000 0.477 179 R N 0.809 121.354 120.500 0.075 0.000 2.075 179 R HA 0.160 4.500 4.340 0.000 0.000 0.232 179 R C 2.340 178.666 176.300 0.044 0.000 1.126 179 R CA 1.424 57.554 56.100 0.050 0.000 0.963 179 R CB -0.541 29.753 30.300 -0.010 0.000 0.858 179 R HN 0.429 nan 8.270 nan 0.000 0.435 180 L N 0.138 121.376 121.223 0.025 0.000 2.156 180 L HA -0.118 4.222 4.340 0.000 0.000 0.208 180 L C 2.229 179.118 176.870 0.032 0.000 1.095 180 L CA 1.001 55.865 54.840 0.041 0.000 0.770 180 L CB -0.290 41.802 42.059 0.055 0.000 0.914 180 L HN 0.181 nan 8.230 nan 0.000 0.439 181 I N -1.001 119.547 120.570 -0.037 0.000 2.193 181 I HA -0.239 3.931 4.170 0.000 0.000 0.240 181 I C 2.558 178.554 176.117 -0.202 0.000 1.084 181 I CA 0.891 62.072 61.300 -0.198 0.000 1.365 181 I CB -0.241 37.497 38.000 -0.437 0.000 1.064 181 I HN -0.012 nan 8.210 nan 0.000 0.410 182 V N 0.585 120.442 119.914 -0.094 0.000 2.392 182 V HA -0.330 3.790 4.120 0.000 0.000 0.249 182 V C 2.449 178.598 176.094 0.092 0.000 1.059 182 V CA 2.767 65.133 62.300 0.110 0.000 1.051 182 V CB -0.454 31.545 31.823 0.294 0.000 0.658 182 V HN 0.494 nan 8.190 nan 0.000 0.455 183 T N -0.049 114.555 114.554 0.084 0.000 2.708 183 T HA -0.175 4.175 4.350 0.000 0.000 0.266 183 T C 1.533 176.298 174.700 0.108 0.000 1.037 183 T CA 2.030 64.178 62.100 0.080 0.000 1.146 183 T CB -0.416 68.491 68.868 0.065 0.000 0.865 183 T HN 0.626 nan 8.240 nan 0.000 0.435 184 F N 2.139 122.083 119.950 -0.009 0.000 2.102 184 F HA -0.110 4.417 4.527 0.000 0.000 0.298 184 F C 1.978 177.835 175.800 0.096 0.000 1.105 184 F CA 1.493 59.494 58.000 0.002 0.000 1.239 184 F CB -0.531 38.440 39.000 -0.049 0.000 0.991 184 F HN 0.060 nan 8.300 nan 0.000 0.474 185 D N 0.060 120.639 120.400 0.299 0.000 2.123 185 D HA -0.217 4.423 4.640 0.000 0.000 0.196 185 D C 2.041 178.377 176.300 0.059 0.000 0.992 185 D CA 1.659 55.772 54.000 0.189 0.000 0.833 185 D CB -0.159 40.703 40.800 0.102 0.000 0.954 185 D HN 0.419 nan 8.370 nan 0.000 0.455 186 E N -0.894 119.335 120.200 0.047 0.000 2.427 186 E HA -0.132 4.218 4.350 0.000 0.000 0.196 186 E C 1.818 178.385 176.600 -0.056 0.000 1.028 186 E CA 0.221 56.621 56.400 0.000 0.000 0.864 186 E CB -0.008 29.706 29.700 0.023 0.000 0.813 186 E HN 0.504 nan 8.360 nan 0.000 0.514 187 H N -0.224 118.750 119.070 -0.160 0.000 2.426 187 H HA -0.114 4.442 4.556 0.000 0.000 0.298 187 H C 1.622 176.854 175.328 -0.160 0.000 1.107 187 H CA 1.793 57.730 56.048 -0.185 0.000 1.298 187 H CB -0.491 29.106 29.762 -0.276 0.000 1.377 187 H HN 0.203 nan 8.280 nan 0.000 0.519 188 V N -0.649 118.784 119.914 -0.802 0.000 3.510 188 V HA 0.169 4.289 4.120 0.000 0.000 0.270 188 V C 1.311 177.273 176.094 -0.221 0.000 1.201 188 V CA 0.218 62.171 62.300 -0.580 0.000 1.166 188 V CB -0.978 30.577 31.823 -0.448 0.000 0.825 188 V HN 0.144 nan 8.190 nan 0.000 0.484 189 I N 2.050 122.524 120.570 -0.161 0.000 2.282 189 I HA 0.227 4.397 4.170 0.000 0.000 0.290 189 I C 0.385 176.433 176.117 -0.114 0.000 1.090 189 I CA 0.032 61.314 61.300 -0.030 0.000 1.231 189 I CB 0.771 38.749 38.000 -0.036 0.000 1.434 189 I HN 0.124 nan 8.210 nan 0.000 0.487 190 S N 5.636 121.224 115.700 -0.186 0.000 2.515 190 S HA 0.071 4.541 4.470 0.000 0.000 0.285 190 S C 1.216 175.494 174.600 -0.538 0.000 1.265 190 S CA -0.378 57.514 58.200 -0.514 0.000 1.079 190 S CB 0.159 62.818 63.200 -0.902 0.000 0.877 190 S HN 0.555 nan 8.310 nan 0.000 0.493 191 N N 3.155 121.565 118.700 -0.484 0.000 2.415 191 N HA 0.018 4.758 4.740 0.000 0.000 0.176 191 N C -0.057 175.075 175.510 -0.630 0.000 1.042 191 N CA 0.483 53.288 53.050 -0.408 0.000 0.902 191 N CB 0.162 38.479 38.487 -0.282 0.000 0.986 191 N HN 0.572 nan 8.380 nan 0.000 0.447 192 N N -0.359 117.795 118.700 -0.909 0.000 2.319 192 N HA 0.438 5.178 4.740 0.000 0.000 0.305 192 N C -1.543 173.222 175.510 -1.242 0.000 1.103 192 N CA -0.458 51.931 53.050 -1.102 0.000 0.815 192 N CB 1.448 39.259 38.487 -1.127 0.000 1.288 192 N HN -0.182 nan 8.380 nan 0.000 0.493 193 F N 0.810 120.449 119.950 -0.519 0.000 2.581 193 F HA 0.352 4.879 4.527 0.000 0.000 0.311 193 F C -0.582 174.880 175.800 -0.564 0.000 1.113 193 F CA -0.956 56.667 58.000 -0.629 0.000 0.935 193 F CB 1.848 40.273 39.000 -0.959 0.000 1.232 193 F HN 0.289 nan 8.300 nan 0.000 0.445 194 K N 2.111 122.246 120.400 -0.442 0.000 2.502 194 K HA 0.764 5.084 4.320 0.000 0.000 0.254 194 K C -1.986 174.420 176.600 -0.324 0.000 0.947 194 K CA -0.489 55.573 56.287 -0.374 0.000 0.834 194 K CB 1.448 33.898 32.500 -0.084 0.000 1.112 194 K HN 0.285 nan 8.250 nan 0.000 0.427 195 F N 0.966 120.767 119.950 -0.247 0.000 2.538 195 F HA 0.655 5.182 4.527 0.000 0.000 0.325 195 F C 0.676 176.519 175.800 0.072 0.000 1.066 195 F CA -1.098 56.828 58.000 -0.123 0.000 0.946 195 F CB 2.346 41.174 39.000 -0.286 0.000 1.199 195 F HN 0.761 nan 8.300 nan 0.000 0.473 196 G N 0.419 109.473 108.800 0.422 0.000 2.420 196 G HA2 0.585 4.545 3.960 0.000 0.000 0.331 196 G HA3 0.585 4.545 3.960 0.000 0.000 0.331 196 G C -1.902 173.247 174.900 0.416 0.000 1.168 196 G CA -0.710 44.647 45.100 0.428 0.000 0.936 196 G HN 0.436 nan 8.290 nan 0.000 0.479 197 V N 2.825 122.992 119.914 0.420 0.000 2.349 197 V HA 0.373 4.493 4.120 0.000 0.000 0.284 197 V C -0.202 176.121 176.094 0.382 0.000 1.014 197 V CA -0.444 62.098 62.300 0.404 0.000 0.826 197 V CB 0.934 32.997 31.823 0.401 0.000 1.009 197 V HN 0.599 nan 8.190 nan 0.000 0.431 198 I N 4.548 125.288 120.570 0.283 0.000 2.412 198 I HA 0.411 4.581 4.170 0.000 0.000 0.296 198 I C -1.024 175.136 176.117 0.073 0.000 0.987 198 I CA -0.791 60.607 61.300 0.163 0.000 1.180 198 I CB 1.771 39.786 38.000 0.026 0.000 1.340 198 I HN 0.608 nan 8.210 nan 0.000 0.455 199 Y N 6.191 126.414 120.300 -0.128 0.000 2.402 199 Y HA 0.305 4.855 4.550 0.000 0.000 0.332 199 Y C -0.231 175.540 175.900 -0.214 0.000 0.960 199 Y CA -0.532 57.391 58.100 -0.294 0.000 1.228 199 Y CB 0.821 38.956 38.460 -0.541 0.000 1.120 199 Y HN 0.472 nan 8.280 nan 0.000 0.491 200 Q N 6.135 125.553 119.800 -0.637 0.000 2.406 200 Q HA 0.183 4.523 4.340 0.000 0.000 0.242 200 Q C -0.471 175.130 176.000 -0.666 0.000 1.036 200 Q CA -0.673 54.812 55.803 -0.530 0.000 0.904 200 Q CB 0.474 28.977 28.738 -0.392 0.000 1.244 200 Q HN 0.449 nan 8.270 nan 0.000 0.478 201 K N 2.700 122.785 120.400 -0.525 0.000 2.401 201 K HA 0.026 4.346 4.320 0.000 0.000 0.278 201 K C -0.068 176.397 176.600 -0.226 0.000 1.018 201 K CA -0.216 55.859 56.287 -0.353 0.000 0.981 201 K CB 0.342 32.768 32.500 -0.125 0.000 0.933 201 K HN 0.628 nan 8.250 nan 0.000 0.477 202 L N 2.182 123.296 121.223 -0.182 0.000 2.780 202 L HA -0.000 4.340 4.340 0.000 0.000 0.275 202 L C 0.969 177.788 176.870 -0.085 0.000 1.153 202 L CA 1.847 56.611 54.840 -0.127 0.000 0.993 202 L CB -0.408 41.593 42.059 -0.098 0.000 1.319 202 L HN 0.935 nan 8.230 nan 0.000 0.479 203 G N 0.935 109.688 108.800 -0.078 0.000 2.307 203 G HA2 -0.212 3.748 3.960 0.000 0.000 0.210 203 G HA3 -0.212 3.748 3.960 0.000 0.000 0.210 203 G C 0.322 175.194 174.900 -0.046 0.000 1.005 203 G CA 0.195 45.264 45.100 -0.052 0.000 0.634 203 G HN 1.148 nan 8.290 nan 0.000 0.496 204 Q N 0.240 120.003 119.800 -0.061 0.000 2.247 204 Q HA 0.571 4.911 4.340 0.000 0.000 0.288 204 Q C 1.070 177.048 176.000 -0.035 0.000 1.079 204 Q CA 1.799 57.572 55.803 -0.050 0.000 0.932 204 Q CB 0.554 29.245 28.738 -0.078 0.000 1.133 204 Q HN 1.115 nan 8.270 nan 0.000 0.377 205 T N -0.456 114.085 114.554 -0.021 0.000 3.010 205 T HA 0.208 4.558 4.350 0.000 0.000 0.253 205 T C 0.835 175.525 174.700 -0.016 0.000 0.939 205 T CA 0.831 62.921 62.100 -0.017 0.000 0.910 205 T CB 0.152 69.004 68.868 -0.027 0.000 1.226 205 T HN 1.069 nan 8.240 nan 0.000 0.508 206 S N 0.056 115.752 115.700 -0.007 0.000 2.722 206 S HA 0.497 4.967 4.470 0.000 0.000 0.292 206 S C 0.956 175.563 174.600 0.011 0.000 1.135 206 S CA -0.597 57.607 58.200 0.007 0.000 1.003 206 S CB 1.497 64.710 63.200 0.022 0.000 1.067 206 S HN 0.312 nan 8.310 nan 0.000 0.546 207 E N 0.941 121.173 120.200 0.053 0.000 2.038 207 E HA -0.179 4.171 4.350 0.000 0.000 0.195 207 E C 2.002 178.714 176.600 0.187 0.000 1.000 207 E CA 1.686 58.153 56.400 0.112 0.000 0.803 207 E CB -0.200 29.648 29.700 0.247 0.000 0.750 207 E HN 0.811 nan 8.360 nan 0.000 0.448 208 E N 0.800 121.105 120.200 0.175 0.000 2.171 208 E HA -0.250 4.100 4.350 0.000 0.000 0.197 208 E C 1.796 178.489 176.600 0.155 0.000 0.997 208 E CA 1.179 57.684 56.400 0.175 0.000 0.810 208 E CB -0.255 29.514 29.700 0.114 0.000 0.738 208 E HN 0.371 nan 8.360 nan 0.000 0.467 209 E N 0.768 121.024 120.200 0.093 0.000 2.021 209 E HA -0.094 4.256 4.350 0.000 0.000 0.189 209 E C 2.210 178.839 176.600 0.049 0.000 0.980 209 E CA 0.850 57.291 56.400 0.068 0.000 0.803 209 E CB -0.093 29.624 29.700 0.029 0.000 0.766 209 E HN 0.278 nan 8.360 nan 0.000 0.449 210 L N -1.371 119.823 121.223 -0.047 0.000 2.549 210 L HA 0.023 4.363 4.340 0.000 0.000 0.229 210 L C 1.246 178.027 176.870 -0.150 0.000 1.158 210 L CA 1.310 56.059 54.840 -0.151 0.000 0.842 210 L CB -0.223 41.684 42.059 -0.253 0.000 0.952 210 L HN -0.008 nan 8.230 nan 0.000 0.452 211 F N -0.492 119.531 119.950 0.122 0.000 2.717 211 F HA 0.215 4.742 4.527 0.000 0.000 0.297 211 F C 2.625 178.524 175.800 0.165 0.000 1.113 211 F CA 0.243 58.326 58.000 0.138 0.000 1.319 211 F CB -0.477 38.592 39.000 0.114 0.000 1.097 211 F HN 0.230 nan 8.300 nan 0.000 0.595 212 S N -0.224 115.668 115.700 0.319 0.000 2.383 212 S HA -0.115 4.355 4.470 0.000 0.000 0.227 212 S C 0.982 175.768 174.600 0.310 0.000 1.026 212 S CA 0.930 59.318 58.200 0.313 0.000 0.981 212 S CB -1.341 61.995 63.200 0.226 0.000 0.818 212 S HN 0.262 nan 8.310 nan 0.000 0.472 213 T N 1.905 116.606 114.554 0.245 0.000 2.704 213 T HA 0.286 4.636 4.350 0.000 0.000 0.271 213 T C 1.069 175.884 174.700 0.191 0.000 1.000 213 T CA 0.531 62.762 62.100 0.218 0.000 1.216 213 T CB -0.358 68.684 68.868 0.291 0.000 0.961 213 T HN 0.645 nan 8.240 nan 0.000 0.515 214 N N 2.841 121.589 118.700 0.081 0.000 2.439 214 N HA 0.017 4.757 4.740 0.000 0.000 0.176 214 N C 0.773 176.283 175.510 0.001 0.000 1.029 214 N CA 0.204 53.243 53.050 -0.018 0.000 0.886 214 N CB -0.128 38.186 38.487 -0.288 0.000 1.057 214 N HN 0.868 nan 8.380 nan 0.000 0.437 215 E N 0.212 120.418 120.200 0.010 0.000 2.280 215 E HA 0.409 4.759 4.350 0.000 0.000 0.264 215 E C -1.224 175.383 176.600 0.012 0.000 1.064 215 E CA -0.317 56.088 56.400 0.008 0.000 0.900 215 E CB 0.937 30.642 29.700 0.007 0.000 1.123 215 E HN 0.533 nan 8.360 nan 0.000 0.418 216 E N 0.850 121.052 120.200 0.002 0.000 2.176 216 E HA 0.234 4.584 4.350 0.000 0.000 0.267 216 E C -0.831 175.779 176.600 0.017 0.000 0.893 216 E CA -0.689 55.718 56.400 0.011 0.000 0.761 216 E CB 1.780 31.470 29.700 -0.018 0.000 1.133 216 E HN 0.573 nan 8.360 nan 0.000 0.409 217 S N 2.691 118.410 115.700 0.030 0.000 2.592 217 S HA 0.176 4.646 4.470 0.000 0.000 0.271 217 S C -1.501 173.178 174.600 0.133 0.000 1.326 217 S CA -1.147 57.123 58.200 0.115 0.000 1.024 217 S CB 0.788 64.120 63.200 0.220 0.000 0.921 217 S HN 0.279 nan 8.310 nan 0.000 0.527 218 P HA -0.261 nan 4.420 nan 0.000 0.217 218 P C 1.547 178.930 177.300 0.138 0.000 1.162 218 P CA 2.377 65.533 63.100 0.093 0.000 0.901 218 P CB -0.441 31.310 31.700 0.085 0.000 0.793 219 A N -1.181 121.773 122.820 0.223 0.000 1.933 219 A HA -0.197 4.123 4.320 0.000 0.000 0.218 219 A C 2.138 179.948 177.584 0.377 0.000 1.175 219 A CA 1.374 53.608 52.037 0.328 0.000 0.628 219 A CB -1.659 17.578 19.000 0.396 0.000 0.814 219 A HN 0.117 nan 8.150 nan 0.000 0.444 220 F N 0.801 120.824 119.950 0.122 0.000 2.186 220 F HA -0.088 4.439 4.527 0.000 0.000 0.299 220 F C 2.166 177.859 175.800 -0.177 0.000 1.090 220 F CA 1.476 59.343 58.000 -0.222 0.000 1.307 220 F CB -0.424 38.444 39.000 -0.220 0.000 1.019 220 F HN 0.036 nan 8.300 nan 0.000 0.489 221 V N 0.186 120.005 119.914 -0.158 0.000 2.453 221 V HA -0.205 3.915 4.120 0.000 0.000 0.247 221 V C 2.401 178.409 176.094 -0.143 0.000 1.048 221 V CA 1.883 64.032 62.300 -0.252 0.000 1.049 221 V CB -0.703 31.029 31.823 -0.151 0.000 0.672 221 V HN 0.338 nan 8.190 nan 0.000 0.457 222 E N -0.197 120.002 120.200 -0.001 0.000 2.204 222 E HA -0.221 4.129 4.350 0.000 0.000 0.194 222 E C 1.999 178.674 176.600 0.124 0.000 0.989 222 E CA 1.242 57.684 56.400 0.070 0.000 0.824 222 E CB -0.000 29.782 29.700 0.138 0.000 0.756 222 E HN 0.641 nan 8.360 nan 0.000 0.477 223 F N 0.249 120.162 119.950 -0.062 0.000 2.317 223 F HA -0.004 4.523 4.527 0.000 0.000 0.293 223 F C 1.750 177.438 175.800 -0.187 0.000 1.085 223 F CA 0.237 58.185 58.000 -0.086 0.000 1.390 223 F CB -0.104 38.735 39.000 -0.268 0.000 1.077 223 F HN -0.015 nan 8.300 nan 0.000 0.517 224 L N 1.378 122.273 121.223 -0.547 0.000 2.141 224 L HA -0.120 4.220 4.340 0.000 0.000 0.209 224 L C 2.453 179.007 176.870 -0.528 0.000 1.094 224 L CA 2.103 56.517 54.840 -0.709 0.000 0.763 224 L CB -1.202 40.432 42.059 -0.707 0.000 0.908 224 L HN 0.502 nan 8.230 nan 0.000 0.437 225 E N -2.043 117.960 120.200 -0.328 0.000 2.435 225 E HA -0.215 4.135 4.350 0.000 0.000 0.195 225 E C 2.038 178.527 176.600 -0.185 0.000 1.029 225 E CA 0.565 56.831 56.400 -0.222 0.000 0.865 225 E CB -0.481 29.141 29.700 -0.129 0.000 0.833 225 E HN 0.413 nan 8.360 nan 0.000 0.510 226 F N 1.180 120.900 119.950 -0.383 0.000 2.317 226 F HA 0.182 4.710 4.527 0.000 0.000 0.293 226 F C 1.732 177.222 175.800 -0.516 0.000 1.085 226 F CA 0.326 58.103 58.000 -0.372 0.000 1.390 226 F CB -0.083 38.727 39.000 -0.316 0.000 1.077 226 F HN -0.023 nan 8.300 nan 0.000 0.517 227 L N 0.007 120.612 121.223 -1.029 0.000 2.043 227 L HA 0.029 4.369 4.340 0.000 0.000 0.212 227 L C 1.370 177.758 176.870 -0.803 0.000 1.075 227 L CA 1.540 55.683 54.840 -1.162 0.000 0.752 227 L CB -0.789 40.509 42.059 -1.268 0.000 0.891 227 L HN 0.499 nan 8.230 nan 0.000 0.432 228 G N -2.299 106.159 108.800 -0.569 0.000 2.500 228 G HA2 0.319 4.279 3.960 0.000 0.000 0.299 228 G HA3 0.319 4.279 3.960 0.000 0.000 0.299 228 G C -1.828 172.931 174.900 -0.235 0.000 1.242 228 G CA -0.584 44.313 45.100 -0.339 0.000 0.859 228 G HN 0.171 nan 8.290 nan 0.000 0.481 229 Q N -0.388 119.338 119.800 -0.124 0.000 2.257 229 Q HA 0.726 5.066 4.340 0.000 0.000 0.262 229 Q C -0.160 175.806 176.000 -0.057 0.000 0.997 229 Q CA -0.735 55.020 55.803 -0.081 0.000 0.873 229 Q CB 1.233 29.952 28.738 -0.032 0.000 1.312 229 Q HN 0.720 nan 8.270 nan 0.000 0.450 230 K N 0.798 121.155 120.400 -0.071 0.000 2.298 230 K HA 0.563 4.883 4.320 0.000 0.000 0.280 230 K C -0.370 176.206 176.600 -0.039 0.000 1.032 230 K CA -0.298 55.949 56.287 -0.067 0.000 0.958 230 K CB 0.474 32.924 32.500 -0.083 0.000 0.978 230 K HN 0.568 nan 8.250 nan 0.000 0.472 231 V N -1.297 118.593 119.914 -0.040 0.000 3.012 231 V HA 0.844 4.964 4.120 0.000 0.000 0.307 231 V C 0.366 176.420 176.094 -0.067 0.000 1.166 231 V CA -1.263 61.007 62.300 -0.051 0.000 0.974 231 V CB 0.660 32.447 31.823 -0.061 0.000 1.040 231 V HN 1.180 nan 8.190 nan 0.000 0.428 240 R N 2.955 123.182 120.500 -0.455 0.000 2.075 240 R HA 0.268 4.608 4.340 0.000 0.000 0.232 240 R C 1.354 177.238 176.300 -0.693 0.000 1.126 240 R CA 0.889 56.711 56.100 -0.463 0.000 0.963 240 R CB -0.516 29.652 30.300 -0.221 0.000 0.858 240 R HN 1.435 nan 8.270 nan 0.000 0.435 241 G N 1.253 109.458 108.800 -0.992 0.000 2.182 241 G HA2 -0.063 3.897 3.960 0.000 0.000 0.248 241 G HA3 -0.063 3.897 3.960 0.000 0.000 0.248 241 G C 0.546 175.371 174.900 -0.125 0.000 1.042 241 G CA 0.405 45.093 45.100 -0.686 0.000 0.775 241 G HN 0.873 nan 8.290 nan 0.000 0.501 251 G N -0.745 108.018 108.800 -0.060 0.000 2.416 251 G HA2 0.242 4.202 3.960 0.000 0.000 0.203 251 G HA3 0.242 4.202 3.960 0.000 0.000 0.203 251 G C 0.789 175.667 174.900 -0.036 0.000 1.227 251 G CA 0.897 45.969 45.100 -0.048 0.000 1.041 251 G HN 1.229 nan 8.290 nan 0.000 0.546 252 T N 0.925 115.459 114.554 -0.032 0.000 2.939 252 T HA 0.579 4.929 4.350 0.000 0.000 0.254 252 T C 1.170 175.846 174.700 -0.041 0.000 1.041 252 T CA 3.381 65.462 62.100 -0.032 0.000 1.142 252 T CB -0.303 68.549 68.868 -0.026 0.000 0.874 252 T HN 1.674 nan 8.240 nan 0.000 0.452 253 E N -0.438 119.735 120.200 -0.044 0.000 2.435 253 E HA 0.792 5.142 4.350 0.000 0.000 0.272 253 E C -0.669 175.904 176.600 -0.045 0.000 1.031 253 E CA -0.730 55.640 56.400 -0.050 0.000 0.872 253 E CB 1.357 31.023 29.700 -0.056 0.000 1.588 253 E HN 0.074 nan 8.360 nan 0.000 0.460 254 S N -2.127 113.547 115.700 -0.044 0.000 2.671 254 S HA 0.612 5.082 4.470 0.000 0.000 0.270 254 S C -1.612 172.978 174.600 -0.017 0.000 1.166 254 S CA 0.283 58.470 58.200 -0.021 0.000 0.868 254 S CB 1.064 64.268 63.200 0.007 0.000 1.190 254 S HN 1.185 nan 8.310 nan 0.000 0.494 255 V N 1.951 121.886 119.914 0.035 0.000 2.715 255 V HA 0.726 4.846 4.120 0.000 0.000 0.310 255 V C -1.166 175.089 176.094 0.269 0.000 1.054 255 V CA -0.476 61.860 62.300 0.061 0.000 0.928 255 V CB 1.519 33.265 31.823 -0.127 0.000 1.007 255 V HN 0.809 nan 8.190 nan 0.000 0.437 256 Y N 3.402 123.741 120.300 0.065 0.000 2.562 256 Y HA 0.764 5.314 4.550 0.000 0.000 0.345 256 Y C -0.559 175.373 175.900 0.053 0.000 1.045 256 Y CA -0.989 57.152 58.100 0.067 0.000 1.028 256 Y CB 2.130 40.591 38.460 0.003 0.000 1.297 256 Y HN 0.978 nan 8.280 nan 0.000 0.463 257 C N 0.636 119.704 119.300 -0.386 0.000 3.241 257 C HA 0.818 5.278 4.460 0.000 0.000 0.348 257 C C -0.652 174.063 174.990 -0.459 0.000 1.180 257 C CA -0.636 58.173 59.018 -0.347 0.000 1.273 257 C CB 0.626 28.248 27.740 -0.198 0.000 1.620 257 C HN 1.251 nan 8.230 nan 0.000 0.510 258 N N 0.340 118.870 118.700 -0.284 0.000 2.479 258 N HA 0.742 5.482 4.740 0.000 0.000 0.285 258 N C -0.526 175.027 175.510 0.072 0.000 1.075 258 N CA -0.334 52.635 53.050 -0.135 0.000 0.967 258 N CB 1.156 39.605 38.487 -0.062 0.000 1.137 258 N HN 0.794 nan 8.380 nan 0.000 0.472 259 F N 0.031 119.920 119.950 -0.102 0.000 2.444 259 F HA 0.363 4.890 4.527 0.000 0.000 0.263 259 F C 2.235 178.012 175.800 -0.038 0.000 0.912 259 F CA 0.376 58.335 58.000 -0.068 0.000 1.122 259 F CB 0.014 38.968 39.000 -0.077 0.000 1.246 259 F HN 0.572 nan 8.300 nan 0.000 0.752 260 R N -0.510 119.978 120.500 -0.020 0.000 2.156 260 R HA 0.071 4.411 4.340 0.000 0.000 0.207 260 R C 0.706 176.987 176.300 -0.033 0.000 1.040 260 R CA 1.473 57.507 56.100 -0.110 0.000 1.013 260 R CB 0.216 30.453 30.300 -0.106 0.000 0.931 260 R HN 0.325 nan 8.270 nan 0.000 0.465 261 N N -1.103 117.600 118.700 0.005 0.000 2.395 261 N HA -0.065 4.675 4.740 0.000 0.000 0.332 261 N C -1.475 174.029 175.510 -0.011 0.000 1.246 261 N CA 0.047 53.096 53.050 -0.002 0.000 2.049 261 N CB 0.090 38.568 38.487 -0.016 0.000 2.037 261 N HN -0.001 nan 8.380 nan 0.000 1.067 262 K N 1.817 122.224 120.400 0.012 0.000 2.382 262 K HA 0.415 4.735 4.320 0.000 0.000 0.275 262 K C 0.363 176.938 176.600 -0.042 0.000 1.009 262 K CA 0.220 56.502 56.287 -0.009 0.000 0.970 262 K CB 0.044 32.643 32.500 0.165 0.000 0.934 262 K HN 0.305 nan 8.250 nan 0.000 0.479 263 E N 3.319 123.425 120.200 -0.157 0.000 2.231 263 E HA 0.449 4.799 4.350 0.000 0.000 0.277 263 E C -0.545 176.009 176.600 -0.076 0.000 0.999 263 E CA -0.867 55.447 56.400 -0.142 0.000 0.827 263 E CB 1.408 31.154 29.700 0.077 0.000 1.101 263 E HN 0.630 nan 8.360 nan 0.000 0.393 264 I N 3.217 123.717 120.570 -0.116 0.000 2.500 264 I HA 0.497 4.667 4.170 0.000 0.000 0.286 264 I C -1.094 174.942 176.117 -0.135 0.000 1.063 264 I CA -0.749 60.495 61.300 -0.093 0.000 1.062 264 I CB 1.505 39.318 38.000 -0.312 0.000 1.223 264 I HN 0.826 nan 8.210 nan 0.000 0.435 265 M N 8.103 127.666 119.600 -0.061 0.000 2.264 265 M HA 0.539 5.019 4.480 0.000 0.000 0.352 265 M C -1.857 174.188 176.300 -0.425 0.000 1.173 265 M CA 0.212 55.422 55.300 -0.151 0.000 1.075 265 M CB 1.184 33.589 32.600 -0.324 0.000 1.621 265 M HN 0.395 nan 8.290 nan 0.000 0.457 266 F N 2.403 122.252 119.950 -0.168 0.000 2.432 266 F HA 0.396 4.923 4.527 0.000 0.000 0.329 266 F C -0.194 175.487 175.800 -0.198 0.000 1.076 266 F CA -0.028 57.884 58.000 -0.146 0.000 1.018 266 F CB 1.193 40.164 39.000 -0.048 0.000 1.201 266 F HN 0.579 nan 8.300 nan 0.000 0.489 267 H N 0.809 120.055 119.070 0.292 0.000 2.683 267 H HA 0.399 4.955 4.556 0.000 0.000 0.270 267 H C -0.981 174.483 175.328 0.227 0.000 1.201 267 H CA -0.734 55.429 56.048 0.192 0.000 1.277 267 H CB 0.766 30.644 29.762 0.193 0.000 1.400 267 H HN 0.222 nan 8.280 nan 0.000 0.504 268 V N 3.524 123.599 119.914 0.269 0.000 2.338 268 V HA -0.065 4.055 4.120 0.000 0.000 0.255 268 V C 1.493 177.733 176.094 0.243 0.000 1.082 268 V CA 0.238 62.686 62.300 0.246 0.000 0.951 268 V CB 0.203 32.087 31.823 0.102 0.000 1.102 268 V HN 0.968 nan 8.190 nan 0.000 0.489 269 S N 4.127 120.015 115.700 0.313 0.000 2.426 269 S HA -0.393 4.077 4.470 0.000 0.000 0.253 269 S C 2.084 176.828 174.600 0.240 0.000 1.104 269 S CA 2.530 60.910 58.200 0.299 0.000 1.158 269 S CB -1.121 62.326 63.200 0.412 0.000 1.043 269 S HN 0.977 nan 8.310 nan 0.000 0.443 270 T N -0.088 114.625 114.554 0.265 0.000 2.746 270 T HA -0.005 4.345 4.350 0.000 0.000 0.267 270 T C 1.689 176.456 174.700 0.113 0.000 1.039 270 T CA 1.242 63.465 62.100 0.205 0.000 1.142 270 T CB -0.546 68.474 68.868 0.254 0.000 0.866 270 T HN 0.456 nan 8.240 nan 0.000 0.444 271 K N 0.716 121.162 120.400 0.077 0.000 2.504 271 K HA 0.205 4.525 4.320 0.000 0.000 0.195 271 K C 0.358 176.965 176.600 0.013 0.000 1.036 271 K CA 0.192 56.488 56.287 0.015 0.000 0.984 271 K CB -0.280 32.204 32.500 -0.027 0.000 0.788 271 K HN 0.484 nan 8.250 nan 0.000 0.488 272 L N 1.614 122.857 121.223 0.033 0.000 2.352 272 L HA 0.321 4.661 4.340 0.000 0.000 0.269 272 L C -2.119 174.769 176.870 0.030 0.000 1.034 272 L CA -2.525 52.308 54.840 -0.012 0.000 0.806 272 L CB 0.463 42.478 42.059 -0.073 0.000 1.244 272 L HN -0.121 nan 8.230 nan 0.000 0.447 273 P HA -0.155 nan 4.420 nan 0.000 0.266 273 P C -1.247 176.120 177.300 0.111 0.000 1.193 273 P CA 0.274 63.406 63.100 0.052 0.000 0.770 273 P CB 0.245 31.954 31.700 0.015 0.000 0.836 274 Y N 2.188 122.493 120.300 0.008 0.000 2.958 274 Y HA 0.409 4.959 4.550 0.000 0.000 0.336 274 Y C 1.069 176.978 175.900 0.015 0.000 1.160 274 Y CA 0.979 59.091 58.100 0.020 0.000 1.292 274 Y CB -0.674 37.805 38.460 0.032 0.000 1.306 274 Y HN 0.903 nan 8.280 nan 0.000 0.547 280 Q N 0.457 120.242 119.800 -0.025 0.000 3.041 280 Q HA 0.424 4.764 4.340 0.000 0.000 0.372 280 Q C -0.489 175.503 176.000 -0.015 0.000 1.241 280 Q CA -0.618 55.190 55.803 0.009 0.000 1.010 280 Q CB 0.241 29.006 28.738 0.045 0.000 1.467 280 Q HN 0.201 nan 8.270 nan 0.000 0.462 281 Q N 0.649 120.405 119.800 -0.074 0.000 2.453 281 Q HA -0.178 4.162 4.340 0.000 0.000 0.330 281 Q C 0.139 176.026 176.000 -0.189 0.000 1.417 281 Q CA 0.454 56.179 55.803 -0.130 0.000 0.902 281 Q CB -1.970 26.740 28.738 -0.046 0.000 1.154 281 Q HN 0.834 nan 8.270 nan 0.000 0.395 282 L N -0.430 120.708 121.223 -0.140 0.000 2.275 282 L HA -0.163 4.177 4.340 0.000 0.000 0.215 282 L C 1.883 178.675 176.870 -0.129 0.000 1.119 282 L CA 0.934 55.696 54.840 -0.129 0.000 0.790 282 L CB -0.111 41.899 42.059 -0.081 0.000 0.919 282 L HN 0.282 nan 8.230 nan 0.000 0.443 283 Q N -0.200 119.530 119.800 -0.117 0.000 2.444 283 Q HA -0.002 4.338 4.340 0.000 0.000 0.206 283 Q C 1.725 177.683 176.000 -0.070 0.000 0.948 283 Q CA 0.674 56.435 55.803 -0.070 0.000 0.946 283 Q CB 0.384 29.089 28.738 -0.055 0.000 1.027 283 Q HN 0.475 nan 8.270 nan 0.000 0.513 284 R N -0.962 119.441 120.500 -0.160 0.000 2.257 284 R HA 0.128 4.468 4.340 0.000 0.000 0.195 284 R C 1.875 177.997 176.300 -0.296 0.000 0.921 284 R CA 0.208 56.201 56.100 -0.178 0.000 1.069 284 R CB 0.355 30.562 30.300 -0.155 0.000 1.115 284 R HN -0.075 nan 8.270 nan 0.000 0.571 285 K N 0.723 120.846 120.400 -0.462 0.000 2.296 285 K HA -0.026 4.294 4.320 0.000 0.000 0.200 285 K C 1.914 178.420 176.600 -0.157 0.000 1.048 285 K CA 0.853 56.907 56.287 -0.388 0.000 0.966 285 K CB 0.216 32.486 32.500 -0.384 0.000 0.754 285 K HN -0.108 nan 8.250 nan 0.000 0.466 286 R N -0.656 119.769 120.500 -0.126 0.000 2.083 286 R HA -0.158 4.182 4.340 0.000 0.000 0.237 286 R C 1.746 177.911 176.300 -0.224 0.000 1.137 286 R CA 2.151 58.172 56.100 -0.133 0.000 0.951 286 R CB -0.154 30.097 30.300 -0.081 0.000 0.851 286 R HN 0.360 nan 8.270 nan 0.000 0.434 287 H N -0.893 118.012 119.070 -0.275 0.000 2.306 287 H HA 0.106 4.662 4.556 0.000 0.000 0.307 287 H C 1.910 177.050 175.328 -0.313 0.000 1.061 287 H CA 1.626 57.376 56.048 -0.497 0.000 1.359 287 H CB -0.063 29.201 29.762 -0.830 0.000 1.407 287 H HN 0.083 nan 8.280 nan 0.000 0.517 288 I N 0.341 120.927 120.570 0.026 0.000 2.361 288 I HA -0.174 3.996 4.170 0.000 0.000 0.251 288 I C 2.533 178.769 176.117 0.198 0.000 1.133 288 I CA 1.078 62.504 61.300 0.210 0.000 1.413 288 I CB -0.553 37.664 38.000 0.362 0.000 1.073 288 I HN 0.352 nan 8.210 nan 0.000 0.424 289 G N 1.015 109.880 108.800 0.108 0.000 2.552 289 G HA2 -0.393 3.567 3.960 0.000 0.000 0.216 289 G HA3 -0.393 3.567 3.960 0.000 0.000 0.216 289 G C 1.575 176.526 174.900 0.085 0.000 1.240 289 G CA 1.181 46.361 45.100 0.133 0.000 0.796 289 G HN 0.480 nan 8.290 nan 0.000 0.568 290 N N 0.910 119.553 118.700 -0.095 0.000 2.659 290 N HA 0.035 4.775 4.740 0.000 0.000 0.194 290 N C 0.914 176.308 175.510 -0.192 0.000 1.140 290 N CA 1.544 54.385 53.050 -0.348 0.000 0.936 290 N CB -0.501 37.750 38.487 -0.393 0.000 0.970 290 N HN 0.479 nan 8.380 nan 0.000 0.449 291 D N -1.792 118.638 120.400 0.050 0.000 2.433 291 D HA 0.490 5.130 4.640 0.000 0.000 0.255 291 D C 1.357 177.792 176.300 0.226 0.000 1.226 291 D CA -0.183 53.917 54.000 0.167 0.000 1.015 291 D CB 1.230 42.184 40.800 0.258 0.000 1.091 291 D HN 0.339 nan 8.370 nan 0.000 0.527 292 I N -1.465 119.243 120.570 0.230 0.000 4.398 292 I HA 0.217 4.387 4.170 0.000 0.000 0.310 292 I C -0.930 175.228 176.117 0.068 0.000 1.232 292 I CA 0.216 61.641 61.300 0.208 0.000 1.312 292 I CB 0.776 38.878 38.000 0.170 0.000 1.347 292 I HN 0.067 nan 8.210 nan 0.000 0.454 293 V N 3.106 123.068 119.914 0.079 0.000 2.555 293 V HA 0.869 4.989 4.120 0.000 0.000 0.302 293 V C -0.107 175.944 176.094 -0.072 0.000 1.038 293 V CA -0.246 61.982 62.300 -0.120 0.000 0.887 293 V CB 1.135 32.779 31.823 -0.298 0.000 0.991 293 V HN 0.326 nan 8.190 nan 0.000 0.434 294 A N 3.771 126.469 122.820 -0.203 0.000 2.454 294 A HA 0.891 5.211 4.320 0.000 0.000 0.302 294 A C -1.024 176.614 177.584 0.090 0.000 1.079 294 A CA -0.616 51.425 52.037 0.006 0.000 0.731 294 A CB 1.973 21.009 19.000 0.059 0.000 1.299 294 A HN 0.617 nan 8.150 nan 0.000 0.413 295 V N 1.664 121.699 119.914 0.202 0.000 2.439 295 V HA 0.416 4.536 4.120 0.000 0.000 0.282 295 V C -0.196 176.034 176.094 0.227 0.000 1.039 295 V CA -0.393 62.047 62.300 0.234 0.000 0.913 295 V CB 1.391 33.401 31.823 0.312 0.000 0.983 295 V HN 0.616 nan 8.190 nan 0.000 0.460 296 V N 5.523 125.512 119.914 0.124 0.000 2.370 296 V HA 0.422 4.542 4.120 0.000 0.000 0.283 296 V C -0.466 175.625 176.094 -0.005 0.000 1.023 296 V CA -0.507 61.748 62.300 -0.075 0.000 0.857 296 V CB 1.114 32.639 31.823 -0.496 0.000 0.985 296 V HN 0.678 nan 8.190 nan 0.000 0.443 297 F N 4.622 124.497 119.950 -0.126 0.000 2.421 297 F HA 0.675 5.202 4.527 0.000 0.000 0.337 297 F C 0.101 175.746 175.800 -0.258 0.000 1.105 297 F CA -0.184 57.722 58.000 -0.158 0.000 1.049 297 F CB 1.584 40.568 39.000 -0.027 0.000 1.139 297 F HN 0.566 nan 8.300 nan 0.000 0.479 298 Q N 4.194 123.404 119.800 -0.984 0.000 2.372 298 Q HA 0.274 4.614 4.340 0.000 0.000 0.273 298 Q C -0.660 174.845 176.000 -0.824 0.000 1.078 298 Q CA -0.748 54.599 55.803 -0.760 0.000 0.806 298 Q CB 2.413 30.867 28.738 -0.474 0.000 1.332 298 Q HN 0.650 nan 8.270 nan 0.000 0.435 299 D N 0.984 121.115 120.400 -0.448 0.000 2.120 299 D HA -0.043 4.597 4.640 0.000 0.000 0.202 299 D C 0.216 176.403 176.300 -0.188 0.000 0.972 299 D CA 1.665 55.551 54.000 -0.190 0.000 0.837 299 D CB 0.624 41.445 40.800 0.034 0.000 0.989 299 D HN 0.607 nan 8.370 nan 0.000 0.469 300 E N 0.222 120.308 120.200 -0.191 0.000 2.299 300 E HA 0.424 4.774 4.350 0.000 0.000 0.265 300 E C -0.611 175.889 176.600 -0.167 0.000 0.911 300 E CA -0.882 55.429 56.400 -0.147 0.000 0.789 300 E CB 0.691 30.332 29.700 -0.099 0.000 1.246 300 E HN 0.055 nan 8.360 nan 0.000 0.427 301 N N 0.653 119.276 118.700 -0.127 0.000 2.492 301 N HA 0.325 5.065 4.740 0.000 0.000 0.260 301 N C -0.785 174.668 175.510 -0.096 0.000 1.215 301 N CA 1.040 54.024 53.050 -0.111 0.000 0.923 301 N CB 0.623 39.062 38.487 -0.080 0.000 1.092 301 N HN 0.738 nan 8.380 nan 0.000 0.448 302 T N 0.702 115.205 114.554 -0.086 0.000 2.957 302 T HA 0.377 4.727 4.350 0.000 0.000 0.336 302 T C -3.047 171.633 174.700 -0.033 0.000 1.462 302 T CA -1.177 60.885 62.100 -0.063 0.000 1.073 302 T CB 1.189 70.010 68.868 -0.077 0.000 1.319 302 T HN 0.262 nan 8.240 nan 0.000 0.485 303 P HA 0.495 nan 4.420 nan 0.000 0.267 303 P C -1.318 176.005 177.300 0.039 0.000 1.205 303 P CA -0.270 62.825 63.100 -0.009 0.000 0.765 303 P CB 0.133 31.811 31.700 -0.037 0.000 0.828 304 F N 4.090 123.970 119.950 -0.118 0.000 2.540 304 F HA 0.633 5.160 4.527 0.000 0.000 0.317 304 F C -1.258 174.448 175.800 -0.156 0.000 1.104 304 F CA -0.869 57.035 58.000 -0.161 0.000 0.913 304 F CB 1.594 40.475 39.000 -0.199 0.000 1.170 304 F HN 0.044 nan 8.300 nan 0.000 0.450 305 V N 7.806 127.014 119.914 -1.177 0.000 2.733 305 V HA 0.321 4.441 4.120 0.000 0.000 0.306 305 V C -1.830 173.584 176.094 -1.132 0.000 1.084 305 V CA -1.452 60.371 62.300 -0.795 0.000 0.905 305 V CB 2.615 34.192 31.823 -0.409 0.000 1.010 305 V HN 0.668 nan 8.190 nan 0.000 0.424 306 P HA -0.139 nan 4.420 nan 0.000 0.218 306 P C 0.734 177.891 177.300 -0.237 0.000 1.146 306 P CA 1.165 64.041 63.100 -0.374 0.000 0.813 306 P CB 0.437 32.163 31.700 0.042 0.000 0.778 307 D N -1.135 119.118 120.400 -0.244 0.000 2.378 307 D HA -0.021 4.619 4.640 0.000 0.000 0.222 307 D C 1.747 177.962 176.300 -0.143 0.000 0.980 307 D CA 0.674 54.588 54.000 -0.142 0.000 0.907 307 D CB -0.609 40.120 40.800 -0.119 0.000 0.899 307 D HN 0.211 nan 8.370 nan 0.000 0.527 308 M N -0.419 119.024 119.600 -0.262 0.000 2.619 308 M HA 0.076 4.556 4.480 0.000 0.000 0.251 308 M C 0.056 176.337 176.300 -0.031 0.000 1.106 308 M CA 0.722 55.916 55.300 -0.177 0.000 1.086 308 M CB 0.435 32.865 32.600 -0.283 0.000 1.465 308 M HN -0.131 nan 8.290 nan 0.000 0.506 309 I N -0.278 120.308 120.570 0.027 0.000 2.499 309 I HA 0.380 4.550 4.170 0.000 0.000 0.288 309 I C -0.252 175.968 176.117 0.171 0.000 1.048 309 I CA -0.925 60.479 61.300 0.173 0.000 1.062 309 I CB 1.907 40.097 38.000 0.317 0.000 1.238 309 I HN -0.192 nan 8.210 nan 0.000 0.426 310 A N 4.295 127.220 122.820 0.176 0.000 2.807 310 A HA 0.515 4.835 4.320 0.000 0.000 0.307 310 A C 0.028 177.714 177.584 0.171 0.000 1.532 310 A CA 0.022 52.141 52.037 0.137 0.000 1.215 310 A CB -0.048 19.016 19.000 0.106 0.000 1.127 310 A HN 0.571 nan 8.150 nan 0.000 0.543 311 S N 1.446 117.254 115.700 0.180 0.000 2.707 311 S HA 0.265 4.735 4.470 0.000 0.000 0.303 311 S C 0.813 175.512 174.600 0.165 0.000 1.132 311 S CA -0.739 57.596 58.200 0.225 0.000 1.046 311 S CB 0.554 63.937 63.200 0.305 0.000 1.004 311 S HN 0.776 nan 8.310 nan 0.000 0.483 312 N N 2.676 121.445 118.700 0.116 0.000 2.453 312 N HA -0.024 4.716 4.740 0.000 0.000 0.183 312 N C 0.501 175.946 175.510 -0.108 0.000 1.041 312 N CA 1.102 54.108 53.050 -0.075 0.000 0.900 312 N CB 0.075 38.413 38.487 -0.248 0.000 0.961 312 N HN 0.553 nan 8.380 nan 0.000 0.443 313 F N 0.834 120.904 119.950 0.200 0.000 2.315 313 F HA 0.228 4.755 4.527 0.000 0.000 0.284 313 F C 0.725 176.807 175.800 0.471 0.000 1.049 313 F CA -0.383 57.812 58.000 0.325 0.000 1.323 313 F CB -0.339 38.791 39.000 0.216 0.000 1.113 313 F HN -0.191 nan 8.300 nan 0.000 0.544 314 L N 1.273 122.785 121.223 0.482 0.000 2.601 314 L HA -0.099 4.241 4.340 0.000 0.000 0.277 314 L C 0.478 177.523 176.870 0.291 0.000 1.219 314 L CA 0.556 55.573 54.840 0.295 0.000 0.915 314 L CB 0.080 42.255 42.059 0.194 0.000 1.160 314 L HN 0.282 nan 8.230 nan 0.000 0.494 315 H N 1.294 120.399 119.070 0.059 0.000 3.266 315 H HA 0.489 5.045 4.556 0.000 0.000 0.246 315 H C -0.036 175.339 175.328 0.078 0.000 0.998 315 H CA 0.440 56.543 56.048 0.092 0.000 1.152 315 H CB 0.962 30.756 29.762 0.053 0.000 1.466 315 H HN 0.650 nan 8.280 nan 0.000 0.481 316 A N -0.052 122.794 122.820 0.044 0.000 2.498 316 A HA 0.661 4.981 4.320 0.000 0.000 0.298 316 A C -1.870 175.629 177.584 -0.142 0.000 1.075 316 A CA -0.514 51.555 52.037 0.053 0.000 0.714 316 A CB 1.272 20.240 19.000 -0.054 0.000 1.299 316 A HN 0.149 nan 8.150 nan 0.000 0.407 317 Y N 0.114 120.517 120.300 0.171 0.000 2.421 317 Y HA 0.497 5.047 4.550 0.000 0.000 0.339 317 Y C -0.257 175.737 175.900 0.156 0.000 0.996 317 Y CA -0.810 57.389 58.100 0.165 0.000 1.046 317 Y CB 2.426 41.047 38.460 0.267 0.000 1.226 317 Y HN 0.407 nan 8.280 nan 0.000 0.445 318 V N 4.550 124.605 119.914 0.234 0.000 2.333 318 V HA 0.299 4.419 4.120 0.000 0.000 0.274 318 V C -0.255 175.958 176.094 0.199 0.000 1.028 318 V CA -0.849 61.578 62.300 0.211 0.000 0.851 318 V CB 1.076 32.989 31.823 0.150 0.000 1.000 318 V HN 0.548 nan 8.190 nan 0.000 0.456 319 V N 6.532 126.551 119.914 0.175 0.000 2.432 319 V HA 0.302 4.422 4.120 0.000 0.000 0.271 319 V C 0.024 176.165 176.094 0.077 0.000 1.046 319 V CA -0.145 62.209 62.300 0.091 0.000 0.945 319 V CB 1.645 33.511 31.823 0.073 0.000 0.992 319 V HN 0.640 nan 8.190 nan 0.000 0.471 320 V N 5.765 125.698 119.914 0.031 0.000 2.378 320 V HA 0.430 4.550 4.120 0.000 0.000 0.288 320 V C -0.108 175.873 176.094 -0.188 0.000 1.016 320 V CA -0.563 61.756 62.300 0.030 0.000 0.840 320 V CB 1.572 33.434 31.823 0.066 0.000 0.994 320 V HN 0.840 nan 8.190 nan 0.000 0.431 321 Q N 3.875 123.596 119.800 -0.131 0.000 2.357 321 Q HA 0.628 4.968 4.340 0.000 0.000 0.266 321 Q C 0.122 176.008 176.000 -0.190 0.000 1.021 321 Q CA -0.384 55.248 55.803 -0.283 0.000 0.784 321 Q CB 1.893 30.518 28.738 -0.187 0.000 1.243 321 Q HN 0.898 nan 8.270 nan 0.000 0.465 333 K N 2.544 123.000 120.400 0.092 0.000 2.244 333 K HA 0.540 4.860 4.320 0.000 0.000 0.263 333 K C -0.918 175.728 176.600 0.077 0.000 1.103 333 K CA -0.286 56.031 56.287 0.050 0.000 0.966 333 K CB 0.823 33.318 32.500 -0.008 0.000 1.429 333 K HN 0.411 nan 8.250 nan 0.000 0.434 334 V N 3.204 123.191 119.914 0.121 0.000 2.461 334 V HA 0.266 4.386 4.120 0.000 0.000 0.275 334 V C 0.054 176.223 176.094 0.124 0.000 1.047 334 V CA -0.293 62.091 62.300 0.139 0.000 0.955 334 V CB 0.913 32.832 31.823 0.159 0.000 0.988 334 V HN 0.837 nan 8.190 nan 0.000 0.471 335 S N 4.470 120.238 115.700 0.114 0.000 2.634 335 S HA 0.829 5.299 4.470 0.000 0.000 0.296 335 S C -0.984 173.698 174.600 0.136 0.000 1.104 335 S CA -0.832 57.431 58.200 0.106 0.000 0.920 335 S CB 2.136 65.382 63.200 0.077 0.000 1.111 335 S HN 0.333 nan 8.310 nan 0.000 0.493 336 V N 1.227 121.213 119.914 0.120 0.000 2.495 336 V HA 0.760 4.880 4.120 0.000 0.000 0.298 336 V C -0.265 175.930 176.094 0.168 0.000 1.031 336 V CA -0.249 62.144 62.300 0.156 0.000 0.871 336 V CB 1.783 33.636 31.823 0.051 0.000 0.988 336 V HN 1.087 nan 8.190 nan 0.000 0.432 337 T N 3.973 118.680 114.554 0.254 0.000 2.881 337 T HA 0.846 5.196 4.350 0.000 0.000 0.290 337 T C -0.815 174.081 174.700 0.327 0.000 1.000 337 T CA 0.229 62.472 62.100 0.238 0.000 0.978 337 T CB 1.274 70.247 68.868 0.176 0.000 0.997 337 T HN 1.212 nan 8.240 nan 0.000 0.443 338 A N 4.273 127.247 122.820 0.256 0.000 2.608 338 A HA 0.757 5.077 4.320 0.000 0.000 0.292 338 A C -0.676 177.018 177.584 0.183 0.000 1.066 338 A CA -1.012 51.184 52.037 0.266 0.000 0.676 338 A CB 1.232 20.430 19.000 0.329 0.000 1.277 338 A HN 0.810 nan 8.150 nan 0.000 0.413 339 R N 0.636 121.232 120.500 0.160 0.000 2.756 339 R HA 0.043 4.383 4.340 0.000 0.000 0.264 339 R C -0.324 176.052 176.300 0.127 0.000 1.026 339 R CA -0.083 56.081 56.100 0.108 0.000 1.121 339 R CB 0.328 30.666 30.300 0.064 0.000 0.999 339 R HN 0.770 nan 8.270 nan 0.000 0.449 340 D N 1.123 121.580 120.400 0.094 0.000 2.271 340 D HA -0.150 4.490 4.640 0.000 0.000 0.207 340 D C 1.138 177.506 176.300 0.114 0.000 0.983 340 D CA 1.190 55.246 54.000 0.094 0.000 0.878 340 D CB 0.015 40.856 40.800 0.068 0.000 0.920 340 D HN 0.436 nan 8.370 nan 0.000 0.479 341 D N -0.532 119.948 120.400 0.132 0.000 2.104 341 D HA -0.112 4.528 4.640 0.000 0.000 0.194 341 D C 0.516 176.921 176.300 0.174 0.000 0.994 341 D CA 0.501 54.596 54.000 0.159 0.000 0.830 341 D CB 0.032 40.965 40.800 0.223 0.000 0.959 341 D HN 0.070 nan 8.370 nan 0.000 0.452 342 V N 1.635 121.670 119.914 0.201 0.000 2.406 342 V HA 0.326 4.446 4.120 0.000 0.000 0.272 342 V C -2.303 173.931 176.094 0.233 0.000 1.043 342 V CA -1.520 60.907 62.300 0.211 0.000 0.915 342 V CB 1.372 33.331 31.823 0.227 0.000 0.988 342 V HN -0.081 nan 8.190 nan 0.000 0.466 343 P HA 0.280 nan 4.420 nan 0.000 0.279 343 P C -0.578 176.909 177.300 0.312 0.000 1.282 343 P CA -0.557 62.690 63.100 0.245 0.000 0.788 343 P CB 0.354 32.180 31.700 0.210 0.000 1.139 344 F N 1.006 121.015 119.950 0.099 0.000 2.595 344 F HA 0.267 4.794 4.527 0.000 0.000 0.359 344 F C 0.156 176.011 175.800 0.092 0.000 1.147 344 F CA 0.756 58.742 58.000 -0.022 0.000 1.341 344 F CB 0.015 38.996 39.000 -0.032 0.000 1.104 344 F HN 0.241 nan 8.300 nan 0.000 0.603 345 F N 1.744 121.429 119.950 -0.442 0.000 2.869 345 F HA 0.816 5.343 4.527 0.000 0.000 0.325 345 F C 0.240 175.891 175.800 -0.248 0.000 1.184 345 F CA -1.048 56.843 58.000 -0.182 0.000 0.951 345 F CB -0.062 38.869 39.000 -0.115 0.000 1.421 345 F HN 0.887 nan 8.300 nan 0.000 0.501 346 G N 0.372 109.319 108.800 0.245 0.000 2.625 346 G HA2 -0.105 3.855 3.960 0.000 0.000 0.311 346 G HA3 -0.105 3.855 3.960 0.000 0.000 0.311 346 G C -3.046 171.934 174.900 0.133 0.000 1.324 346 G CA -0.495 44.671 45.100 0.110 0.000 0.918 346 G HN 0.683 nan 8.290 nan 0.000 0.556 347 P HA 0.290 nan 4.420 nan 0.000 0.271 347 P C -2.010 175.562 177.300 0.452 0.000 1.216 347 P CA -0.894 62.406 63.100 0.333 0.000 0.776 347 P CB 0.421 32.392 31.700 0.452 0.000 0.881 348 P HA -0.024 nan 4.420 nan 0.000 0.266 348 P C -0.089 177.445 177.300 0.389 0.000 1.193 348 P CA 0.496 63.883 63.100 0.479 0.000 0.770 348 P CB 0.467 32.348 31.700 0.302 0.000 0.836 349 L N 3.997 125.412 121.223 0.320 0.000 2.452 349 L HA 0.238 4.578 4.340 0.000 0.000 0.267 349 L C -1.562 175.357 176.870 0.080 0.000 1.188 349 L CA -1.612 53.347 54.840 0.198 0.000 0.821 349 L CB -0.145 42.019 42.059 0.176 0.000 1.102 349 L HN 0.322 nan 8.230 nan 0.000 0.470 350 P HA 0.205 nan 4.420 nan 0.000 0.279 350 P C -0.446 176.805 177.300 -0.082 0.000 1.252 350 P CA -0.557 62.478 63.100 -0.108 0.000 0.811 350 P CB 0.744 32.266 31.700 -0.296 0.000 1.035 351 D N 0.519 120.875 120.400 -0.073 0.000 2.087 351 D HA -0.080 4.560 4.640 0.000 0.000 0.192 351 D C -1.099 175.160 176.300 -0.068 0.000 0.993 351 D CA 1.633 55.600 54.000 -0.054 0.000 0.828 351 D CB -2.049 38.724 40.800 -0.045 0.000 0.968 351 D HN 0.474 nan 8.370 nan 0.000 0.448 352 P HA 0.270 nan 4.420 nan 0.000 0.260 352 P C 0.018 177.239 177.300 -0.132 0.000 1.651 352 P CA 0.046 63.085 63.100 -0.103 0.000 1.139 352 P CB 0.965 32.596 31.700 -0.115 0.000 1.756 353 A N 3.779 126.548 122.820 -0.084 0.000 2.171 353 A HA -0.166 4.154 4.320 0.000 0.000 0.223 353 A C 1.290 178.838 177.584 -0.060 0.000 1.166 353 A CA 1.504 53.507 52.037 -0.057 0.000 0.668 353 A CB -1.365 17.630 19.000 -0.009 0.000 0.807 353 A HN 0.512 nan 8.150 nan 0.000 0.475 354 V N -5.142 114.708 119.914 -0.106 0.000 3.566 354 V HA 0.452 4.572 4.120 0.000 0.000 0.301 354 V C 0.152 176.114 176.094 -0.220 0.000 1.105 354 V CA -0.183 62.058 62.300 -0.098 0.000 1.142 354 V CB 0.147 31.904 31.823 -0.110 0.000 1.107 354 V HN 0.253 nan 8.190 nan 0.000 0.481 355 F N 0.423 120.212 119.950 -0.269 0.000 2.579 355 F HA 0.520 5.047 4.527 0.000 0.000 0.325 355 F C 0.519 176.152 175.800 -0.279 0.000 1.162 355 F CA -0.742 56.971 58.000 -0.478 0.000 0.946 355 F CB 1.628 39.935 39.000 -1.155 0.000 1.211 355 F HN 0.464 nan 8.300 nan 0.000 0.447 356 R N 2.948 123.398 120.500 -0.084 0.000 2.458 356 R HA 0.026 4.366 4.340 0.000 0.000 0.303 356 R C 0.074 176.558 176.300 0.307 0.000 1.013 356 R CA -0.185 55.960 56.100 0.075 0.000 1.026 356 R CB 0.494 30.811 30.300 0.028 0.000 0.948 356 R HN 0.511 nan 8.270 nan 0.000 0.417 357 K N 2.533 123.124 120.400 0.317 0.000 2.382 357 K HA 0.222 4.542 4.320 0.000 0.000 0.286 357 K C 0.044 176.721 176.600 0.129 0.000 1.062 357 K CA 0.461 56.919 56.287 0.284 0.000 1.000 357 K CB 0.605 33.264 32.500 0.265 0.000 0.954 357 K HN 0.725 nan 8.250 nan 0.000 0.470 358 G N 3.590 112.511 108.800 0.202 0.000 2.356 358 G HA2 -0.003 3.957 3.960 0.000 0.000 0.288 358 G HA3 -0.003 3.957 3.960 0.000 0.000 0.288 358 G C -2.386 172.802 174.900 0.480 0.000 1.302 358 G CA -0.579 44.726 45.100 0.341 0.000 0.887 358 G HN 0.279 nan 8.290 nan 0.000 0.521 359 P HA -0.241 nan 4.420 nan 0.000 0.222 359 P C 1.434 178.907 177.300 0.289 0.000 1.159 359 P CA 2.580 65.827 63.100 0.245 0.000 0.920 359 P CB -0.120 31.687 31.700 0.178 0.000 0.793 360 E N -1.436 118.960 120.200 0.328 0.000 2.106 360 E HA -0.154 4.196 4.350 0.000 0.000 0.192 360 E C 2.018 178.960 176.600 0.570 0.000 0.984 360 E CA 0.661 57.284 56.400 0.372 0.000 0.806 360 E CB -1.116 28.761 29.700 0.294 0.000 0.750 360 E HN 0.173 nan 8.360 nan 0.000 0.458 361 F N 2.376 122.612 119.950 0.476 0.000 2.051 361 F HA -0.153 4.374 4.527 0.000 0.000 0.296 361 F C 2.304 178.322 175.800 0.362 0.000 1.122 361 F CA 1.805 60.147 58.000 0.570 0.000 1.201 361 F CB -0.878 38.512 39.000 0.650 0.000 0.978 361 F HN 0.023 nan 8.300 nan 0.000 0.472 362 Q N 0.339 120.269 119.800 0.216 0.000 2.077 362 Q HA -0.256 4.084 4.340 0.000 0.000 0.206 362 Q C 2.230 178.138 176.000 -0.154 0.000 0.989 362 Q CA 2.115 57.692 55.803 -0.376 0.000 0.853 362 Q CB -0.432 27.924 28.738 -0.636 0.000 0.907 362 Q HN 0.488 nan 8.270 nan 0.000 0.418 363 E N -0.153 120.100 120.200 0.089 0.000 2.033 363 E HA -0.211 4.139 4.350 0.000 0.000 0.199 363 E C 1.816 178.608 176.600 0.320 0.000 1.011 363 E CA 1.498 58.056 56.400 0.263 0.000 0.815 363 E CB -0.512 29.407 29.700 0.365 0.000 0.755 363 E HN 0.403 nan 8.360 nan 0.000 0.451 364 F N 1.614 121.717 119.950 0.255 0.000 2.065 364 F HA -0.249 4.278 4.527 0.000 0.000 0.298 364 F C 2.338 178.207 175.800 0.115 0.000 1.112 364 F CA 1.482 59.621 58.000 0.231 0.000 1.212 364 F CB -0.576 38.604 39.000 0.301 0.000 0.975 364 F HN 0.023 nan 8.300 nan 0.000 0.476 365 L N 0.338 121.615 121.223 0.091 0.000 1.971 365 L HA -0.262 4.078 4.340 0.000 0.000 0.215 365 L C 2.470 179.208 176.870 -0.219 0.000 1.072 365 L CA 2.204 56.995 54.840 -0.081 0.000 0.758 365 L CB -0.861 41.211 42.059 0.021 0.000 0.889 365 L HN 0.349 nan 8.230 nan 0.000 0.433 366 L N -0.366 120.717 121.223 -0.234 0.000 2.012 366 L HA -0.265 4.075 4.340 0.000 0.000 0.210 366 L C 2.763 179.596 176.870 -0.060 0.000 1.073 366 L CA 2.069 56.755 54.840 -0.257 0.000 0.748 366 L CB -1.062 40.562 42.059 -0.724 0.000 0.891 366 L HN 0.503 nan 8.230 nan 0.000 0.431 367 T N -1.972 112.662 114.554 0.134 0.000 2.652 367 T HA -0.291 4.059 4.350 0.000 0.000 0.267 367 T C 1.904 176.530 174.700 -0.124 0.000 1.039 367 T CA 1.605 63.763 62.100 0.097 0.000 1.153 367 T CB -0.269 68.655 68.868 0.094 0.000 0.863 367 T HN 0.054 nan 8.240 nan 0.000 0.428 368 K N 1.057 121.273 120.400 -0.307 0.000 2.074 368 K HA 0.025 4.345 4.320 0.000 0.000 0.209 368 K C 2.333 178.769 176.600 -0.272 0.000 1.048 368 K CA 1.418 57.524 56.287 -0.301 0.000 0.926 368 K CB -0.829 31.323 32.500 -0.579 0.000 0.713 368 K HN 0.503 nan 8.250 nan 0.000 0.444 369 L N -0.024 120.968 121.223 -0.385 0.000 2.012 369 L HA -0.198 4.142 4.340 0.000 0.000 0.210 369 L C 2.406 178.876 176.870 -0.667 0.000 1.073 369 L CA 1.385 55.804 54.840 -0.701 0.000 0.748 369 L CB -0.412 41.041 42.059 -1.010 0.000 0.891 369 L HN 0.221 nan 8.230 nan 0.000 0.431 370 I N 0.028 120.379 120.570 -0.365 0.000 2.099 370 I HA -0.325 3.845 4.170 0.000 0.000 0.239 370 I C 2.255 178.286 176.117 -0.142 0.000 1.066 370 I CA 1.408 62.518 61.300 -0.317 0.000 1.324 370 I CB -0.360 37.383 38.000 -0.429 0.000 1.037 370 I HN 0.333 nan 8.210 nan 0.000 0.401 371 N N 1.087 119.751 118.700 -0.061 0.000 2.205 371 N HA -0.180 4.560 4.740 0.000 0.000 0.186 371 N C 1.786 177.203 175.510 -0.154 0.000 1.015 371 N CA 1.519 54.600 53.050 0.051 0.000 0.862 371 N CB -0.583 37.959 38.487 0.092 0.000 0.986 371 N HN 0.414 nan 8.380 nan 0.000 0.429 372 A N 1.109 123.584 122.820 -0.575 0.000 1.883 372 A HA -0.237 4.083 4.320 0.000 0.000 0.217 372 A C 2.204 179.438 177.584 -0.584 0.000 1.186 372 A CA 1.902 53.164 52.037 -1.292 0.000 0.624 372 A CB -0.701 17.525 19.000 -1.291 0.000 0.822 372 A HN 0.482 nan 8.150 nan 0.000 0.444 373 E N -1.528 118.495 120.200 -0.294 0.000 2.031 373 E HA -0.234 4.116 4.350 0.000 0.000 0.193 373 E C 1.836 178.419 176.600 -0.028 0.000 0.994 373 E CA 1.466 57.809 56.400 -0.095 0.000 0.800 373 E CB -0.347 29.402 29.700 0.083 0.000 0.752 373 E HN 0.664 nan 8.360 nan 0.000 0.447 374 Y N 0.539 120.825 120.300 -0.024 0.000 2.207 374 Y HA -0.214 4.336 4.550 0.000 0.000 0.287 374 Y C 2.284 178.184 175.900 0.000 0.000 1.156 374 Y CA 1.203 59.291 58.100 -0.021 0.000 1.182 374 Y CB -0.718 37.728 38.460 -0.022 0.000 0.979 374 Y HN 0.217 nan 8.280 nan 0.000 0.521 375 A N -0.364 122.514 122.820 0.098 0.000 1.835 375 A HA -0.234 4.086 4.320 0.000 0.000 0.215 375 A C 2.312 179.912 177.584 0.026 0.000 1.199 375 A CA 1.901 53.994 52.037 0.092 0.000 0.615 375 A CB -1.485 17.587 19.000 0.119 0.000 0.838 375 A HN 0.585 nan 8.150 nan 0.000 0.444 376 C N -2.174 117.062 119.300 -0.107 0.000 2.409 376 C HA -0.084 4.376 4.460 0.000 0.000 0.288 376 C C 2.316 177.013 174.990 -0.487 0.000 1.395 376 C CA 0.519 59.387 59.018 -0.250 0.000 1.792 376 C CB -2.249 25.281 27.740 -0.350 0.000 1.847 376 C HN 0.585 nan 8.230 nan 0.000 0.534 377 Y N 1.521 121.566 120.300 -0.424 0.000 2.571 377 Y HA -0.024 4.526 4.550 0.000 0.000 0.294 377 Y C 2.297 178.154 175.900 -0.072 0.000 1.141 377 Y CA 1.146 59.032 58.100 -0.357 0.000 1.308 377 Y CB -0.220 38.132 38.460 -0.180 0.000 1.002 377 Y HN 0.339 nan 8.280 nan 0.000 0.551 378 K N -0.252 120.195 120.400 0.079 0.000 2.404 378 K HA 0.256 4.576 4.320 0.000 0.000 0.194 378 K C 0.750 177.409 176.600 0.100 0.000 1.023 378 K CA 0.240 56.592 56.287 0.108 0.000 1.094 378 K CB 0.122 32.690 32.500 0.114 0.000 0.841 378 K HN 0.088 nan 8.250 nan 0.000 0.523 379 A N 1.393 124.257 122.820 0.074 0.000 2.296 379 A HA 0.074 4.394 4.320 0.000 0.000 0.264 379 A C 1.055 178.733 177.584 0.157 0.000 1.097 379 A CA -0.250 51.864 52.037 0.129 0.000 0.811 379 A CB 0.464 19.550 19.000 0.143 0.000 1.072 379 A HN 0.192 nan 8.150 nan 0.000 0.495 380 E N -0.092 120.200 120.200 0.155 0.000 2.204 380 E HA -0.149 4.201 4.350 0.000 0.000 0.195 380 E C 1.313 177.959 176.600 0.076 0.000 0.990 380 E CA 1.064 57.529 56.400 0.108 0.000 0.821 380 E CB 0.019 29.774 29.700 0.091 0.000 0.750 380 E HN 0.518 nan 8.360 nan 0.000 0.477 381 K N -0.090 120.375 120.400 0.108 0.000 2.228 381 K HA -0.042 4.278 4.320 0.000 0.000 0.202 381 K C 0.837 177.265 176.600 -0.287 0.000 1.051 381 K CA 0.607 56.847 56.287 -0.079 0.000 0.960 381 K CB 0.054 32.518 32.500 -0.060 0.000 0.743 381 K HN 0.111 nan 8.250 nan 0.000 0.458 382 F N 0.525 120.373 119.950 -0.170 0.000 2.974 382 F HA 0.238 4.765 4.527 0.000 0.000 0.292 382 F C 1.379 177.132 175.800 -0.078 0.000 1.209 382 F CA -0.494 57.381 58.000 -0.208 0.000 1.366 382 F CB 0.046 38.800 39.000 -0.410 0.000 1.033 382 F HN -0.057 nan 8.300 nan 0.000 0.516 383 A N 0.406 123.258 122.820 0.053 0.000 1.963 383 A HA 0.158 4.478 4.320 0.000 0.000 0.211 383 A C 2.407 180.016 177.584 0.041 0.000 1.380 383 A CA 0.985 53.061 52.037 0.064 0.000 0.690 383 A CB -0.866 18.165 19.000 0.051 0.000 1.060 383 A HN 0.209 nan 8.150 nan 0.000 0.498 384 K N 0.606 121.005 120.400 -0.001 0.000 2.089 384 K HA -0.165 4.155 4.320 0.000 0.000 0.210 384 K C 1.936 178.540 176.600 0.008 0.000 1.048 384 K CA 2.185 58.468 56.287 -0.006 0.000 0.926 384 K CB -1.768 30.709 32.500 -0.038 0.000 0.714 384 K HN 0.961 nan 8.250 nan 0.000 0.448 385 L N -1.923 119.297 121.223 -0.005 0.000 2.179 385 L HA 0.178 4.518 4.340 0.000 0.000 0.208 385 L C 2.268 179.199 176.870 0.101 0.000 1.096 385 L CA 1.620 56.481 54.840 0.035 0.000 0.779 385 L CB -0.168 41.899 42.059 0.014 0.000 0.922 385 L HN 0.192 nan 8.230 nan 0.000 0.443 386 E N 0.961 121.236 120.200 0.126 0.000 2.046 386 E HA -0.148 4.202 4.350 0.000 0.000 0.190 386 E C 2.159 178.839 176.600 0.134 0.000 0.982 386 E CA 1.499 57.996 56.400 0.163 0.000 0.800 386 E CB -0.132 29.677 29.700 0.182 0.000 0.756 386 E HN 0.650 nan 8.360 nan 0.000 0.449 387 E N 0.013 120.275 120.200 0.103 0.000 2.047 387 E HA -0.134 4.216 4.350 0.000 0.000 0.191 387 E C 2.165 178.818 176.600 0.087 0.000 0.987 387 E CA 0.640 57.096 56.400 0.093 0.000 0.799 387 E CB -0.060 29.683 29.700 0.072 0.000 0.752 387 E HN -0.017 nan 8.360 nan 0.000 0.449 388 R N 0.436 120.978 120.500 0.070 0.000 2.103 388 R HA -0.137 4.203 4.340 0.000 0.000 0.242 388 R C 2.202 178.540 176.300 0.063 0.000 1.142 388 R CA 1.887 58.021 56.100 0.058 0.000 0.960 388 R CB -0.614 29.711 30.300 0.042 0.000 0.858 388 R HN 0.251 nan 8.270 nan 0.000 0.439 389 T N -0.082 114.520 114.554 0.079 0.000 2.809 389 T HA -0.064 4.286 4.350 0.000 0.000 0.260 389 T C 1.851 176.564 174.700 0.022 0.000 1.039 389 T CA 1.180 63.317 62.100 0.061 0.000 1.141 389 T CB -0.155 68.781 68.868 0.113 0.000 0.869 389 T HN 0.322 nan 8.240 nan 0.000 0.437 390 R N 1.355 121.906 120.500 0.085 0.000 2.083 390 R HA -0.056 4.284 4.340 0.000 0.000 0.237 390 R C 2.555 178.961 176.300 0.176 0.000 1.137 390 R CA 1.588 57.741 56.100 0.089 0.000 0.951 390 R CB -0.576 29.838 30.300 0.190 0.000 0.851 390 R HN 0.341 nan 8.270 nan 0.000 0.434 391 A N 0.887 123.796 122.820 0.149 0.000 1.851 391 A HA -0.128 4.192 4.320 0.000 0.000 0.216 391 A C 2.468 180.125 177.584 0.122 0.000 1.195 391 A CA 1.906 54.032 52.037 0.149 0.000 0.622 391 A CB -1.232 17.837 19.000 0.116 0.000 0.831 391 A HN 0.582 nan 8.150 nan 0.000 0.444 392 A N -0.343 122.526 122.820 0.081 0.000 1.903 392 A HA -0.177 4.143 4.320 0.000 0.000 0.219 392 A C 2.222 179.836 177.584 0.048 0.000 1.191 392 A CA 1.817 53.885 52.037 0.051 0.000 0.638 392 A CB -0.775 18.245 19.000 0.034 0.000 0.823 392 A HN 0.505 nan 8.150 nan 0.000 0.451 393 L N -1.509 119.753 121.223 0.064 0.000 2.083 393 L HA -0.162 4.178 4.340 0.000 0.000 0.209 393 L C 2.588 179.617 176.870 0.266 0.000 1.083 393 L CA 1.094 56.003 54.840 0.114 0.000 0.752 393 L CB -0.451 41.553 42.059 -0.092 0.000 0.899 393 L HN 0.452 nan 8.230 nan 0.000 0.433 394 L N -0.024 121.389 121.223 0.317 0.000 2.044 394 L HA -0.172 4.168 4.340 0.000 0.000 0.205 394 L C 2.477 179.246 176.870 -0.168 0.000 1.075 394 L CA 1.669 56.497 54.840 -0.020 0.000 0.747 394 L CB -0.536 41.544 42.059 0.034 0.000 0.903 394 L HN 0.209 nan 8.230 nan 0.000 0.435 395 E N -1.153 118.927 120.200 -0.199 0.000 2.065 395 E HA -0.283 4.067 4.350 0.000 0.000 0.201 395 E C 1.962 178.389 176.600 -0.288 0.000 1.016 395 E CA 2.032 58.111 56.400 -0.536 0.000 0.818 395 E CB -0.622 28.969 29.700 -0.182 0.000 0.749 395 E HN 0.505 nan 8.360 nan 0.000 0.453 396 T N 1.776 116.265 114.554 -0.108 0.000 2.684 396 T HA -0.151 4.199 4.350 0.000 0.000 0.267 396 T C 1.959 176.631 174.700 -0.046 0.000 1.036 396 T CA 1.203 63.274 62.100 -0.049 0.000 1.148 396 T CB -0.265 68.601 68.868 -0.002 0.000 0.863 396 T HN 0.115 nan 8.240 nan 0.000 0.436 397 L N -0.185 121.005 121.223 -0.055 0.000 2.141 397 L HA 0.012 4.352 4.340 0.000 0.000 0.209 397 L C 2.178 178.989 176.870 -0.099 0.000 1.094 397 L CA 1.375 56.172 54.840 -0.072 0.000 0.763 397 L CB -0.422 41.551 42.059 -0.143 0.000 0.908 397 L HN 0.269 nan 8.230 nan 0.000 0.437 398 Y N 0.507 120.649 120.300 -0.264 0.000 2.200 398 Y HA -0.246 4.304 4.550 0.000 0.000 0.290 398 Y C 2.422 178.173 175.900 -0.249 0.000 1.137 398 Y CA 2.075 60.010 58.100 -0.276 0.000 1.163 398 Y CB 0.008 38.282 38.460 -0.311 0.000 0.988 398 Y HN 0.308 nan 8.280 nan 0.000 0.518 399 E N -0.009 120.172 120.200 -0.031 0.000 2.031 399 E HA -0.269 4.081 4.350 0.000 0.000 0.193 399 E C 2.129 178.663 176.600 -0.109 0.000 0.994 399 E CA 1.619 57.994 56.400 -0.042 0.000 0.800 399 E CB -0.137 29.554 29.700 -0.015 0.000 0.752 399 E HN 0.487 nan 8.360 nan 0.000 0.447 400 E N 0.316 120.463 120.200 -0.088 0.000 2.058 400 E HA -0.183 4.167 4.350 0.000 0.000 0.194 400 E C 1.966 178.503 176.600 -0.104 0.000 0.997 400 E CA 1.011 57.383 56.400 -0.047 0.000 0.801 400 E CB -0.053 29.673 29.700 0.043 0.000 0.746 400 E HN 0.197 nan 8.360 nan 0.000 0.450 401 L N -0.397 120.712 121.223 -0.189 0.000 2.083 401 L HA -0.201 4.139 4.340 0.000 0.000 0.209 401 L C 2.468 179.079 176.870 -0.432 0.000 1.083 401 L CA 1.644 56.318 54.840 -0.277 0.000 0.752 401 L CB -0.573 41.242 42.059 -0.405 0.000 0.899 401 L HN 0.338 nan 8.230 nan 0.000 0.433 402 H N 0.157 118.836 119.070 -0.652 0.000 2.307 402 H HA -0.087 4.469 4.556 0.000 0.000 0.303 402 H C 2.148 177.315 175.328 -0.268 0.000 1.073 402 H CA 1.604 57.344 56.048 -0.514 0.000 1.338 402 H CB 0.045 29.508 29.762 -0.498 0.000 1.389 402 H HN 0.063 nan 8.280 nan 0.000 0.503 403 I N 0.086 120.482 120.570 -0.290 0.000 2.286 403 I HA -0.288 3.882 4.170 0.000 0.000 0.248 403 I C 2.143 177.974 176.117 -0.476 0.000 1.115 403 I CA 1.284 62.366 61.300 -0.364 0.000 1.392 403 I CB -0.294 37.510 38.000 -0.327 0.000 1.065 403 I HN 0.447 nan 8.210 nan 0.000 0.418 404 H N -0.767 118.051 119.070 -0.420 0.000 2.436 404 H HA 0.077 4.633 4.556 0.000 0.000 0.294 404 H C 2.480 177.615 175.328 -0.322 0.000 1.048 404 H CA 1.264 56.978 56.048 -0.557 0.000 1.353 404 H CB 0.120 29.067 29.762 -1.358 0.000 1.414 404 H HN 0.254 nan 8.280 nan 0.000 0.536 405 S N 0.574 116.193 115.700 -0.135 0.000 2.357 405 S HA -0.100 4.370 4.470 0.000 0.000 0.221 405 S C 2.131 176.668 174.600 -0.106 0.000 1.031 405 S CA 0.591 58.766 58.200 -0.042 0.000 0.982 405 S CB 0.108 63.343 63.200 0.059 0.000 0.853 405 S HN 0.354 nan 8.310 nan 0.000 0.458 406 Q N 1.162 120.812 119.800 -0.249 0.000 2.096 406 Q HA -0.084 4.256 4.340 0.000 0.000 0.204 406 Q C 2.486 178.398 176.000 -0.147 0.000 0.982 406 Q CA 1.240 56.898 55.803 -0.241 0.000 0.850 406 Q CB -0.866 27.652 28.738 -0.367 0.000 0.901 406 Q HN 0.497 nan 8.270 nan 0.000 0.422 407 S N -0.103 115.501 115.700 -0.160 0.000 2.370 407 S HA -0.106 4.364 4.470 0.000 0.000 0.226 407 S C 1.766 176.340 174.600 -0.044 0.000 1.033 407 S CA 0.875 59.010 58.200 -0.108 0.000 1.011 407 S CB -0.014 63.099 63.200 -0.144 0.000 0.852 407 S HN 0.279 nan 8.310 nan 0.000 0.457 408 M N 0.238 119.827 119.600 -0.018 0.000 2.629 408 M HA 0.008 4.488 4.480 0.000 0.000 0.257 408 M C 1.287 177.592 176.300 0.008 0.000 1.071 408 M CA 1.074 56.386 55.300 0.020 0.000 1.077 408 M CB -0.726 31.905 32.600 0.053 0.000 1.423 408 M HN 0.506 nan 8.290 nan 0.000 0.508 409 M N -3.177 116.416 119.600 -0.013 0.000 2.616 409 M HA 0.255 4.735 4.480 0.000 0.000 0.194 409 M C 1.841 178.130 176.300 -0.019 0.000 1.946 409 M CA 0.953 56.248 55.300 -0.009 0.000 1.196 409 M CB -0.805 31.793 32.600 -0.004 0.000 1.356 409 M HN 0.112 nan 8.290 nan 0.000 0.599 410 G N 1.300 110.079 108.800 -0.035 0.000 2.651 410 G HA2 0.505 4.465 3.960 0.000 0.000 0.226 410 G HA3 0.505 4.465 3.960 0.000 0.000 0.226 410 G C 0.526 175.399 174.900 -0.046 0.000 1.542 410 G CA 0.642 45.721 45.100 -0.035 0.000 0.868 410 G HN 0.312 nan 8.290 nan 0.000 0.588 411 L N 0.000 121.183 121.223 -0.066 0.000 2.949 411 L HA 0.000 4.340 4.340 0.000 0.000 0.249 411 L CA 0.000 54.798 54.840 -0.069 0.000 0.813 411 L CB 0.000 42.022 42.059 -0.062 0.000 0.961 411 L HN 0.000 nan 8.230 nan 0.000 0.502