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 1boa_1_A DATA FIRST_RESID 110 DATA SEQUENCE KVQTDPPSVP ICDLYPNGVF PKGQECEYPX XXXXXXXXXX XXXXEKKALD DATA SEQUENCE QASEEIWNDF REAAEAHRQV RKYVMSWIKP GMTMIEICEK LEDCSRKLIK DATA SEQUENCE ENGLNAGLAF PTGCSLNNCA AHYTPNAGDT TVLQYDDICK IDFGTHISGR DATA SEQUENCE IIDCAFTVTF NPKYDTLLKA VKDATNTGIK CAGIDVRLCD VGEAIQEVME DATA SEQUENCE SYEVEIDGKT YQVKPIRNLN GHSIGQYRIH AGKTVPIIKG GEATRMEEGE DATA SEQUENCE VYAIETFGST GKGVVHDDME CSHYMKNFDV GHVPIRLPRT KHLLNVINEN DATA SEQUENCE FGTLAFCRRW LDRLGESKYL MALKNLCDLG IVDPYPPLCD IKGSYTAQFE DATA SEQUENCE HTILLRPTCK EVVSRGDDY 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 110 K HA 0.000 nan 4.320 nan 0.000 0.191 110 K C 0.000 176.555 176.600 -0.076 0.000 0.988 110 K CA 0.000 56.252 56.287 -0.058 0.000 0.838 110 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 111 V N 2.030 121.910 119.914 -0.056 0.000 2.713 111 V HA 0.646 4.771 4.120 0.009 0.000 0.307 111 V C 0.408 176.477 176.094 -0.041 0.000 1.052 111 V CA -0.631 61.636 62.300 -0.055 0.000 0.967 111 V CB 1.433 33.234 31.823 -0.036 0.000 1.019 111 V HN 0.781 nan 8.190 nan 0.000 0.459 112 Q N 2.161 121.942 119.800 -0.032 0.000 2.421 112 Q HA 0.346 4.691 4.340 0.009 0.000 0.255 112 Q C 0.224 176.215 176.000 -0.016 0.000 1.013 112 Q CA 0.286 56.077 55.803 -0.019 0.000 0.895 112 Q CB 1.050 29.787 28.738 -0.002 0.000 1.271 112 Q HN 1.082 nan 8.270 nan 0.000 0.460 113 T N -0.796 113.745 114.554 -0.023 0.000 2.884 113 T HA 0.545 4.900 4.350 0.009 0.000 0.277 113 T C 0.975 175.664 174.700 -0.018 0.000 0.976 113 T CA -0.058 62.030 62.100 -0.020 0.000 0.956 113 T CB 0.330 69.181 68.868 -0.028 0.000 1.113 113 T HN 0.640 nan 8.240 nan 0.000 0.554 114 D N 1.304 121.700 120.400 -0.005 0.000 2.251 114 D HA 0.040 4.686 4.640 0.009 0.000 0.215 114 D C -1.178 175.136 176.300 0.023 0.000 1.047 114 D CA 1.207 55.219 54.000 0.020 0.000 0.920 114 D CB -2.460 nan 40.800 nan 0.000 1.186 114 D HN 0.800 nan 8.370 nan 0.000 0.482 115 P HA 0.274 nan 4.420 nan 0.000 0.265 115 P C -2.680 174.485 177.300 -0.226 0.000 1.222 115 P CA -1.043 61.978 63.100 -0.131 0.000 0.767 115 P CB 0.489 32.159 31.700 -0.051 0.000 0.801 116 P HA -0.049 nan 4.420 nan 0.000 0.264 116 P C 0.469 177.660 177.300 -0.181 0.000 1.183 116 P CA 0.404 63.391 63.100 -0.188 0.000 0.763 116 P CB 0.318 31.922 31.700 -0.160 0.000 0.807 117 S N 0.376 116.017 115.700 -0.098 0.000 2.733 117 S HA 0.115 4.590 4.470 0.009 0.000 0.270 117 S C 0.216 174.791 174.600 -0.042 0.000 1.062 117 S CA -0.259 57.897 58.200 -0.074 0.000 1.256 117 S CB -0.168 62.994 63.200 -0.062 0.000 1.187 117 S HN 0.160 nan 8.310 nan 0.000 0.666 118 V N 4.460 124.357 119.914 -0.030 0.000 2.432 118 V HA 0.436 4.561 4.120 0.009 0.000 0.271 118 V C -2.484 173.615 176.094 0.008 0.000 1.046 118 V CA -1.927 60.366 62.300 -0.012 0.000 0.945 118 V CB 0.519 32.334 31.823 -0.013 0.000 0.992 118 V HN 0.195 nan 8.190 nan 0.000 0.471 119 P HA 0.031 nan 4.420 nan 0.000 0.266 119 P C 1.020 178.370 177.300 0.083 0.000 1.186 119 P CA -0.025 63.096 63.100 0.036 0.000 0.767 119 P CB 0.495 32.212 31.700 0.030 0.000 0.820 120 I N 2.031 122.667 120.570 0.110 0.000 2.361 120 I HA -0.205 3.971 4.170 0.009 0.000 0.251 120 I C 2.251 178.604 176.117 0.392 0.000 1.133 120 I CA 1.483 62.922 61.300 0.231 0.000 1.413 120 I CB -1.998 36.092 38.000 0.150 0.000 1.073 120 I HN 0.475 nan 8.210 nan 0.000 0.424 121 C N -0.134 119.339 119.300 0.287 0.000 2.437 121 C HA -0.032 4.433 4.460 0.009 0.000 0.283 121 C C 1.880 177.012 174.990 0.237 0.000 1.424 121 C CA 0.126 59.377 59.018 0.388 0.000 1.782 121 C CB -1.098 26.797 27.740 0.258 0.000 1.833 121 C HN 0.382 nan 8.230 nan 0.000 0.532 122 D N 0.944 121.429 120.400 0.141 0.000 2.346 122 D HA 0.134 4.779 4.640 0.009 0.000 0.206 122 D C 2.073 178.376 176.300 0.006 0.000 1.001 122 D CA 0.546 54.582 54.000 0.060 0.000 0.871 122 D CB -0.170 40.650 40.800 0.032 0.000 0.943 122 D HN 0.526 nan 8.370 nan 0.000 0.518 123 L N -0.706 120.518 121.223 0.002 0.000 2.240 123 L HA -0.035 4.310 4.340 0.009 0.000 0.211 123 L C 0.170 176.752 176.870 -0.480 0.000 1.106 123 L CA 0.772 55.480 54.840 -0.219 0.000 0.793 123 L CB 0.004 41.919 42.059 -0.241 0.000 0.927 123 L HN -0.008 nan 8.230 nan 0.000 0.446 124 Y N -1.107 119.215 120.300 0.037 0.000 2.837 124 Y HA 0.283 4.839 4.550 0.010 0.000 0.356 124 Y C -1.726 174.082 175.900 -0.153 0.000 1.035 124 Y CA -2.055 55.986 58.100 -0.100 0.000 1.165 124 Y CB 0.259 38.560 38.460 -0.264 0.000 1.147 124 Y HN -0.076 nan 8.280 nan 0.000 0.628 125 P HA -0.121 nan 4.420 nan 0.000 0.222 125 P C 0.894 178.173 177.300 -0.035 0.000 1.147 125 P CA 1.165 64.255 63.100 -0.017 0.000 0.790 125 P CB 0.372 32.057 31.700 -0.025 0.000 0.780 126 N N -1.414 117.247 118.700 -0.065 0.000 2.398 126 N HA 0.204 4.949 4.740 0.009 0.000 0.188 126 N C 1.483 176.920 175.510 -0.122 0.000 1.122 126 N CA 0.689 53.695 53.050 -0.072 0.000 0.866 126 N CB -0.413 38.038 38.487 -0.060 0.000 0.970 126 N HN 0.351 nan 8.380 nan 0.000 0.462 127 G N -0.359 108.303 108.800 -0.231 0.000 2.143 127 G HA2 -0.252 3.713 3.960 0.009 0.000 0.249 127 G HA3 -0.252 3.713 3.960 0.009 0.000 0.249 127 G C -0.067 174.547 174.900 -0.477 0.000 0.981 127 G CA 0.250 45.181 45.100 -0.282 0.000 0.665 127 G HN 0.505 nan 8.290 nan 0.000 0.528 128 V N 1.138 120.712 119.914 -0.568 0.000 2.357 128 V HA 0.716 4.842 4.120 0.009 0.000 0.284 128 V C 0.012 175.731 176.094 -0.625 0.000 1.018 128 V CA -0.720 61.341 62.300 -0.398 0.000 0.841 128 V CB 0.858 32.578 31.823 -0.172 0.000 0.991 128 V HN 0.224 nan 8.190 nan 0.000 0.437 129 F N 5.091 124.961 119.950 -0.133 0.000 2.497 129 F HA 0.637 5.169 4.527 0.008 0.000 0.331 129 F C -1.900 173.728 175.800 -0.286 0.000 1.060 129 F CA -2.813 54.976 58.000 -0.352 0.000 0.989 129 F CB 0.773 39.621 39.000 -0.253 0.000 1.245 129 F HN 0.294 nan 8.300 nan 0.000 0.486 130 P HA 0.065 nan 4.420 nan 0.000 0.265 130 P C -0.879 176.403 177.300 -0.030 0.000 1.193 130 P CA -0.192 62.846 63.100 -0.105 0.000 0.765 130 P CB 0.366 32.007 31.700 -0.098 0.000 0.823 131 K N 1.409 121.795 120.400 -0.024 0.000 2.258 131 K HA 0.382 4.707 4.320 0.009 0.000 0.264 131 K C 1.246 177.813 176.600 -0.055 0.000 1.007 131 K CA -0.288 55.981 56.287 -0.030 0.000 0.941 131 K CB 0.388 32.863 32.500 -0.042 0.000 0.966 131 K HN 0.546 nan 8.250 nan 0.000 0.480 132 G N 0.414 109.167 108.800 -0.079 0.000 2.531 132 G HA2 -0.014 3.951 3.960 0.009 0.000 0.253 132 G HA3 -0.014 3.951 3.960 0.009 0.000 0.253 132 G C -0.781 174.040 174.900 -0.131 0.000 1.439 132 G CA -0.347 44.686 45.100 -0.112 0.000 1.056 132 G HN 0.610 nan 8.290 nan 0.000 0.555 133 Q N 0.335 120.037 119.800 -0.164 0.000 2.281 133 Q HA 0.114 4.460 4.340 0.009 0.000 0.267 133 Q C -0.528 175.367 176.000 -0.175 0.000 1.053 133 Q CA 0.332 56.038 55.803 -0.160 0.000 0.905 133 Q CB 0.219 28.848 28.738 -0.181 0.000 1.195 133 Q HN 0.436 nan 8.270 nan 0.000 0.398 134 E N 3.011 123.116 120.200 -0.159 0.000 2.197 134 E HA 0.350 4.705 4.350 0.009 0.000 0.281 134 E C -1.159 175.329 176.600 -0.187 0.000 0.995 134 E CA -0.585 55.703 56.400 -0.186 0.000 0.808 134 E CB 1.367 30.970 29.700 -0.161 0.000 1.093 134 E HN 0.568 nan 8.360 nan 0.000 0.394 135 C N 2.442 121.598 119.300 -0.240 0.000 2.547 135 C HA 0.495 4.960 4.460 0.009 0.000 0.313 135 C C 0.537 175.351 174.990 -0.293 0.000 1.191 135 C CA -0.849 58.032 59.018 -0.230 0.000 1.474 135 C CB 0.743 28.346 27.740 -0.228 0.000 2.081 135 C HN 0.924 nan 8.230 nan 0.000 0.476 136 E N 1.315 121.399 120.200 -0.194 0.000 2.413 136 E HA 0.277 4.632 4.350 0.009 0.000 0.263 136 E C -0.729 175.775 176.600 -0.160 0.000 1.015 136 E CA 0.157 56.460 56.400 -0.161 0.000 0.916 136 E CB 0.240 nan 29.700 nan 0.000 0.947 136 E HN 0.573 nan 8.360 nan 0.000 0.440 137 Y N 1.872 122.137 120.300 -0.058 0.000 2.457 137 Y HA 0.279 4.829 4.550 0.000 0.000 0.341 137 Y C -0.707 175.165 175.900 -0.047 0.000 1.240 137 Y CA -1.145 56.921 58.100 -0.057 0.000 1.437 137 Y CB 0.129 38.557 38.460 -0.052 0.000 1.328 137 Y HN 0.585 nan 8.280 nan 0.000 0.588 155 K N 1.184 121.595 120.400 0.019 0.000 3.258 155 K HA 0.170 4.496 4.320 0.009 0.000 0.166 155 K C -0.863 175.760 176.600 0.038 0.000 1.376 155 K CA 0.029 56.331 56.287 0.026 0.000 0.690 155 K CB 0.184 32.696 32.500 0.020 0.000 1.095 155 K HN -0.160 nan 8.250 nan 0.000 0.437 156 K N 0.076 120.505 120.400 0.048 0.000 2.440 156 K HA 0.170 4.495 4.320 0.009 0.000 0.270 156 K C 1.214 177.854 176.600 0.066 0.000 0.980 156 K CA 0.650 56.971 56.287 0.057 0.000 0.953 156 K CB 0.692 33.233 32.500 0.068 0.000 0.925 156 K HN 0.372 nan 8.250 nan 0.000 0.497 157 A N 3.386 126.241 122.820 0.058 0.000 1.902 157 A HA -0.162 4.164 4.320 0.009 0.000 0.217 157 A C 1.862 179.491 177.584 0.075 0.000 1.181 157 A CA 1.292 53.364 52.037 0.058 0.000 0.623 157 A CB -0.377 18.650 19.000 0.044 0.000 0.818 157 A HN 0.693 nan 8.150 nan 0.000 0.443 158 L N -0.027 121.246 121.223 0.083 0.000 2.056 158 L HA -0.147 4.198 4.340 0.009 0.000 0.207 158 L C 2.016 178.985 176.870 0.165 0.000 1.078 158 L CA 2.317 57.219 54.840 0.103 0.000 0.749 158 L CB -0.510 41.608 42.059 0.097 0.000 0.901 158 L HN 0.428 nan 8.230 nan 0.000 0.433 159 D N -1.113 119.401 120.400 0.189 0.000 2.097 159 D HA -0.241 4.404 4.640 0.009 0.000 0.195 159 D C 2.055 178.557 176.300 0.336 0.000 0.989 159 D CA 1.073 55.258 54.000 0.308 0.000 0.827 159 D CB 0.207 41.120 40.800 0.188 0.000 0.966 159 D HN 0.346 nan 8.370 nan 0.000 0.456 160 Q N 0.373 120.288 119.800 0.191 0.000 2.224 160 Q HA 0.019 4.364 4.340 0.009 0.000 0.203 160 Q C 1.732 177.786 176.000 0.090 0.000 0.970 160 Q CA 1.511 57.400 55.803 0.143 0.000 0.865 160 Q CB -0.448 28.345 28.738 0.091 0.000 0.922 160 Q HN 0.233 nan 8.270 nan 0.000 0.445 161 A N -1.039 121.825 122.820 0.073 0.000 2.067 161 A HA -0.022 4.303 4.320 0.009 0.000 0.219 161 A C 1.879 179.435 177.584 -0.047 0.000 1.158 161 A CA 1.422 53.472 52.037 0.021 0.000 0.661 161 A CB -0.145 18.871 19.000 0.027 0.000 0.801 161 A HN 0.250 nan 8.150 nan 0.000 0.452 162 S N -0.752 114.899 115.700 -0.081 0.000 2.583 162 S HA 0.152 4.627 4.470 0.009 0.000 0.239 162 S C 1.233 175.441 174.600 -0.654 0.000 0.966 162 S CA 0.109 58.067 58.200 -0.403 0.000 0.973 162 S CB 0.173 63.021 63.200 -0.587 0.000 0.794 162 S HN 0.596 nan 8.310 nan 0.000 0.463 163 E N 2.539 122.603 120.200 -0.226 0.000 2.110 163 E HA -0.164 4.192 4.350 0.009 0.000 0.193 163 E C 1.574 178.126 176.600 -0.080 0.000 0.988 163 E CA 1.444 57.812 56.400 -0.054 0.000 0.804 163 E CB -0.041 29.702 29.700 0.073 0.000 0.745 163 E HN 0.571 nan 8.360 nan 0.000 0.458 164 E N -0.314 119.820 120.200 -0.110 0.000 2.153 164 E HA -0.163 4.192 4.350 0.009 0.000 0.194 164 E C 2.088 178.624 176.600 -0.106 0.000 0.988 164 E CA 1.225 57.585 56.400 -0.067 0.000 0.811 164 E CB -0.144 29.522 29.700 -0.057 0.000 0.746 164 E HN 0.394 nan 8.360 nan 0.000 0.466 165 I N -0.360 120.052 120.570 -0.263 0.000 2.286 165 I HA -0.215 3.961 4.170 0.009 0.000 0.245 165 I C 1.912 178.053 176.117 0.041 0.000 1.104 165 I CA 1.111 62.264 61.300 -0.246 0.000 1.397 165 I CB -0.325 37.397 38.000 -0.464 0.000 1.072 165 I HN 0.228 nan 8.210 nan 0.000 0.417 166 W N 0.759 122.180 121.300 0.202 0.000 2.402 166 W HA -0.158 4.506 4.660 0.007 0.000 0.286 166 W C 2.401 179.037 176.519 0.194 0.000 1.221 166 W CA 0.296 57.778 57.345 0.227 0.000 1.257 166 W CB -0.618 28.909 29.460 0.112 0.000 1.120 166 W HN 0.139 nan 8.180 nan 0.000 0.551 167 N N 0.827 119.712 118.700 0.309 0.000 2.166 167 N HA -0.178 4.567 4.740 0.009 0.000 0.186 167 N C 1.180 176.803 175.510 0.188 0.000 1.019 167 N CA 1.889 55.097 53.050 0.264 0.000 0.856 167 N CB -0.382 38.234 38.487 0.215 0.000 0.993 167 N HN -0.081 nan 8.380 nan 0.000 0.426 168 D N -0.527 119.918 120.400 0.075 0.000 2.097 168 D HA -0.126 4.519 4.640 0.009 0.000 0.195 168 D C 1.613 177.847 176.300 -0.110 0.000 0.989 168 D CA 0.880 54.829 54.000 -0.086 0.000 0.827 168 D CB -0.444 40.248 40.800 -0.180 0.000 0.966 168 D HN 0.280 nan 8.370 nan 0.000 0.456 169 F N 1.193 121.164 119.950 0.035 0.000 2.126 169 F HA -0.093 4.440 4.527 0.009 0.000 0.299 169 F C 2.484 178.278 175.800 -0.009 0.000 1.096 169 F CA 1.071 59.092 58.000 0.034 0.000 1.255 169 F CB -0.250 38.816 39.000 0.110 0.000 0.997 169 F HN -0.124 nan 8.300 nan 0.000 0.479 170 R N -0.205 120.412 120.500 0.194 0.000 2.115 170 R HA -0.162 4.184 4.340 0.009 0.000 0.230 170 R C 2.113 178.361 176.300 -0.087 0.000 1.111 170 R CA 1.355 57.503 56.100 0.080 0.000 0.976 170 R CB -0.466 29.917 30.300 0.138 0.000 0.870 170 R HN 0.368 nan 8.270 nan 0.000 0.445 171 E N 0.794 120.785 120.200 -0.350 0.000 2.072 171 E HA -0.162 4.193 4.350 0.009 0.000 0.191 171 E C 1.885 178.286 176.600 -0.332 0.000 0.985 171 E CA 1.083 57.018 56.400 -0.774 0.000 0.801 171 E CB 0.019 28.970 29.700 -1.249 0.000 0.750 171 E HN 0.368 nan 8.360 nan 0.000 0.452 172 A N 1.029 123.737 122.820 -0.188 0.000 1.930 172 A HA -0.014 4.311 4.320 0.009 0.000 0.217 172 A C 2.340 179.939 177.584 0.026 0.000 1.175 172 A CA 1.498 53.497 52.037 -0.064 0.000 0.627 172 A CB -0.568 18.414 19.000 -0.029 0.000 0.815 172 A HN 0.390 nan 8.150 nan 0.000 0.443 173 A N -0.229 122.610 122.820 0.031 0.000 1.930 173 A HA -0.111 4.214 4.320 0.009 0.000 0.217 173 A C 1.950 179.580 177.584 0.076 0.000 1.175 173 A CA 2.017 54.086 52.037 0.054 0.000 0.627 173 A CB -0.417 18.600 19.000 0.028 0.000 0.815 173 A HN 0.529 nan 8.150 nan 0.000 0.443 174 E N 0.354 120.573 120.200 0.032 0.000 2.106 174 E HA -0.041 4.314 4.350 0.009 0.000 0.192 174 E C 1.966 178.630 176.600 0.108 0.000 0.984 174 E CA 1.441 57.881 56.400 0.067 0.000 0.806 174 E CB -0.428 29.305 29.700 0.056 0.000 0.750 174 E HN 0.464 nan 8.360 nan 0.000 0.458 175 A N 0.529 123.401 122.820 0.087 0.000 1.902 175 A HA -0.248 4.077 4.320 0.009 0.000 0.217 175 A C 2.304 180.014 177.584 0.209 0.000 1.181 175 A CA 1.819 53.929 52.037 0.120 0.000 0.623 175 A CB -1.037 18.009 19.000 0.076 0.000 0.818 175 A HN 0.515 nan 8.150 nan 0.000 0.443 176 H N -0.090 119.064 119.070 0.141 0.000 2.353 176 H HA -0.058 4.503 4.556 0.009 0.000 0.300 176 H C 2.324 177.783 175.328 0.218 0.000 1.090 176 H CA 1.870 58.035 56.048 0.195 0.000 1.327 176 H CB -0.086 29.667 29.762 -0.014 0.000 1.383 176 H HN 0.463 nan 8.280 nan 0.000 0.508 177 R N 0.148 120.808 120.500 0.268 0.000 2.083 177 R HA -0.140 4.206 4.340 0.009 0.000 0.237 177 R C 2.643 179.029 176.300 0.143 0.000 1.137 177 R CA 1.751 57.953 56.100 0.171 0.000 0.951 177 R CB -0.090 30.269 30.300 0.098 0.000 0.851 177 R HN 0.544 nan 8.270 nan 0.000 0.434 178 Q N -0.189 119.698 119.800 0.145 0.000 2.123 178 Q HA -0.074 4.271 4.340 0.009 0.000 0.199 178 Q C 2.226 178.319 176.000 0.155 0.000 0.966 178 Q CA 1.104 56.984 55.803 0.128 0.000 0.845 178 Q CB 0.139 28.942 28.738 0.109 0.000 0.907 178 Q HN 0.171 nan 8.270 nan 0.000 0.439 179 V N 2.087 122.107 119.914 0.177 0.000 2.270 179 V HA -0.297 3.828 4.120 0.009 0.000 0.245 179 V C 2.507 178.702 176.094 0.169 0.000 1.043 179 V CA 2.288 64.699 62.300 0.184 0.000 1.014 179 V CB -0.742 31.151 31.823 0.116 0.000 0.645 179 V HN 0.447 nan 8.190 nan 0.000 0.447 180 R N 0.744 121.363 120.500 0.199 0.000 2.096 180 R HA -0.198 4.147 4.340 0.009 0.000 0.235 180 R C 2.291 178.587 176.300 -0.007 0.000 1.127 180 R CA 1.750 57.934 56.100 0.140 0.000 0.968 180 R CB -0.614 29.806 30.300 0.199 0.000 0.861 180 R HN 0.329 nan 8.270 nan 0.000 0.440 181 K N 0.732 121.155 120.400 0.038 0.000 2.044 181 K HA -0.244 4.081 4.320 0.009 0.000 0.210 181 K C 1.971 178.603 176.600 0.052 0.000 1.049 181 K CA 1.774 58.077 56.287 0.027 0.000 0.927 181 K CB -0.584 31.957 32.500 0.068 0.000 0.713 181 K HN 0.336 nan 8.250 nan 0.000 0.443 182 Y N 1.615 121.909 120.300 -0.011 0.000 2.145 182 Y HA -0.202 4.353 4.550 0.008 0.000 0.286 182 Y C 2.162 177.930 175.900 -0.221 0.000 1.145 182 Y CA 1.440 59.560 58.100 0.034 0.000 1.148 182 Y CB -0.602 37.955 38.460 0.160 0.000 0.981 182 Y HN -0.145 nan 8.280 nan 0.000 0.507 183 V N 0.942 120.581 119.914 -0.458 0.000 2.287 183 V HA -0.402 3.724 4.120 0.009 0.000 0.248 183 V C 2.461 177.973 176.094 -0.970 0.000 1.053 183 V CA 2.497 64.113 62.300 -1.140 0.000 1.027 183 V CB -0.731 30.781 31.823 -0.518 0.000 0.646 183 V HN 0.484 nan 8.190 nan 0.000 0.447 184 M N 0.670 120.017 119.600 -0.421 0.000 2.358 184 M HA -0.140 4.345 4.480 0.009 0.000 0.264 184 M C 2.299 178.476 176.300 -0.205 0.000 1.064 184 M CA 1.962 57.117 55.300 -0.242 0.000 1.093 184 M CB -0.644 31.870 32.600 -0.142 0.000 1.401 184 M HN 0.588 nan 8.290 nan 0.000 0.440 185 S N 0.277 115.838 115.700 -0.232 0.000 2.453 185 S HA -0.089 4.386 4.470 0.009 0.000 0.231 185 S C 1.494 176.101 174.600 0.012 0.000 1.005 185 S CA 0.489 58.655 58.200 -0.058 0.000 0.949 185 S CB -0.483 62.752 63.200 0.060 0.000 0.774 185 S HN 0.821 nan 8.310 nan 0.000 0.510 186 W N -0.027 121.242 121.300 -0.051 0.000 2.741 186 W HA 0.510 5.175 4.660 0.009 0.000 0.317 186 W C 0.286 176.805 176.519 0.000 0.000 1.029 186 W CA -0.907 56.408 57.345 -0.051 0.000 1.511 186 W CB -0.251 29.125 29.460 -0.140 0.000 1.025 186 W HN 0.107 nan 8.180 nan 0.000 0.554 187 I N 4.047 124.559 120.570 -0.097 0.000 2.598 187 I HA 0.096 4.272 4.170 0.009 0.000 0.284 187 I C -0.288 176.003 176.117 0.290 0.000 1.140 187 I CA 0.916 62.289 61.300 0.123 0.000 1.420 187 I CB 0.493 38.427 38.000 -0.111 0.000 1.387 187 I HN -0.239 nan 8.210 nan 0.000 0.553 188 K N 7.624 128.162 120.400 0.231 0.000 2.551 188 K HA 0.502 4.828 4.320 0.009 0.000 0.269 188 K C -2.666 173.829 176.600 -0.174 0.000 0.949 188 K CA -1.729 54.508 56.287 -0.083 0.000 0.849 188 K CB 1.663 34.150 32.500 -0.023 0.000 1.411 188 K HN 0.225 nan 8.250 nan 0.000 0.432 189 P HA 0.076 nan 4.420 nan 0.000 0.267 189 P C 0.711 177.959 177.300 -0.086 0.000 1.200 189 P CA 0.766 63.726 63.100 -0.233 0.000 0.772 189 P CB 0.485 32.021 31.700 -0.273 0.000 0.855 190 G N 0.754 109.548 108.800 -0.010 0.000 2.279 190 G HA2 -0.235 3.730 3.960 0.009 0.000 0.223 190 G HA3 -0.235 3.730 3.960 0.009 0.000 0.223 190 G C 0.205 175.124 174.900 0.032 0.000 1.015 190 G CA -0.069 45.036 45.100 0.009 0.000 0.621 190 G HN 0.483 nan 8.290 nan 0.000 0.506 191 M N 2.590 122.221 119.600 0.052 0.000 2.243 191 M HA 0.425 4.910 4.480 0.009 0.000 0.341 191 M C 1.357 177.708 176.300 0.086 0.000 1.130 191 M CA 0.620 55.965 55.300 0.075 0.000 1.162 191 M CB 0.720 33.396 32.600 0.126 0.000 1.497 191 M HN 0.467 nan 8.290 nan 0.000 0.456 192 T N -0.558 114.042 114.554 0.076 0.000 2.882 192 T HA 0.240 4.595 4.350 0.009 0.000 0.287 192 T C 1.202 175.968 174.700 0.110 0.000 1.014 192 T CA -0.965 61.187 62.100 0.086 0.000 1.049 192 T CB 0.860 69.770 68.868 0.070 0.000 1.001 192 T HN 0.571 nan 8.240 nan 0.000 0.525 193 M N 0.916 120.593 119.600 0.129 0.000 2.159 193 M HA 0.045 4.531 4.480 0.009 0.000 0.263 193 M C 2.254 178.619 176.300 0.107 0.000 1.063 193 M CA 1.269 56.657 55.300 0.147 0.000 1.110 193 M CB -1.510 31.221 32.600 0.219 0.000 1.374 193 M HN 0.684 nan 8.290 nan 0.000 0.411 194 I N 0.265 120.888 120.570 0.088 0.000 2.163 194 I HA -0.304 3.872 4.170 0.009 0.000 0.243 194 I C 2.265 178.422 176.117 0.065 0.000 1.085 194 I CA 1.395 62.736 61.300 0.067 0.000 1.347 194 I CB -0.456 37.582 38.000 0.063 0.000 1.044 194 I HN 0.372 nan 8.210 nan 0.000 0.408 195 E N 0.890 121.125 120.200 0.058 0.000 2.085 195 E HA -0.235 4.120 4.350 0.009 0.000 0.194 195 E C 2.242 178.866 176.600 0.040 0.000 0.994 195 E CA 1.448 57.864 56.400 0.027 0.000 0.801 195 E CB -0.125 29.583 29.700 0.014 0.000 0.743 195 E HN 0.496 nan 8.360 nan 0.000 0.453 196 I N 0.409 121.058 120.570 0.133 0.000 2.163 196 I HA -0.311 3.864 4.170 0.009 0.000 0.240 196 I C 2.410 178.667 176.117 0.233 0.000 1.081 196 I CA 0.736 62.201 61.300 0.275 0.000 1.353 196 I CB -0.253 37.915 38.000 0.280 0.000 1.054 196 I HN 0.255 nan 8.210 nan 0.000 0.407 197 C N 0.638 120.022 119.300 0.140 0.000 2.425 197 C HA -0.125 4.341 4.460 0.009 0.000 0.277 197 C C 2.657 177.721 174.990 0.123 0.000 1.280 197 C CA 0.803 59.890 59.018 0.115 0.000 1.744 197 C CB -1.078 26.704 27.740 0.069 0.000 1.989 197 C HN 0.491 nan 8.230 nan 0.000 0.491 198 E N 0.578 120.836 120.200 0.097 0.000 2.107 198 E HA -0.199 4.156 4.350 0.009 0.000 0.191 198 E C 2.172 178.802 176.600 0.050 0.000 0.982 198 E CA 0.834 57.281 56.400 0.079 0.000 0.809 198 E CB -0.155 29.577 29.700 0.053 0.000 0.756 198 E HN 0.587 nan 8.360 nan 0.000 0.459 199 K N 1.176 121.579 120.400 0.005 0.000 2.057 199 K HA -0.121 4.204 4.320 0.009 0.000 0.206 199 K C 2.243 178.938 176.600 0.159 0.000 1.050 199 K CA 0.645 56.895 56.287 -0.062 0.000 0.935 199 K CB -0.065 32.135 32.500 -0.500 0.000 0.715 199 K HN 0.068 nan 8.250 nan 0.000 0.439 200 L N 1.228 122.616 121.223 0.274 0.000 1.989 200 L HA -0.223 4.122 4.340 0.009 0.000 0.211 200 L C 1.985 178.896 176.870 0.068 0.000 1.071 200 L CA 1.757 56.717 54.840 0.199 0.000 0.749 200 L CB -0.171 41.911 42.059 0.038 0.000 0.890 200 L HN 0.270 nan 8.230 nan 0.000 0.431 201 E N -0.394 119.852 120.200 0.075 0.000 2.106 201 E HA -0.255 4.100 4.350 0.009 0.000 0.192 201 E C 1.724 178.349 176.600 0.042 0.000 0.984 201 E CA 1.461 57.903 56.400 0.071 0.000 0.806 201 E CB -0.069 29.726 29.700 0.158 0.000 0.750 201 E HN 0.570 nan 8.360 nan 0.000 0.458 202 D N -0.103 120.329 120.400 0.053 0.000 2.104 202 D HA -0.193 4.452 4.640 0.009 0.000 0.194 202 D C 1.944 178.264 176.300 0.033 0.000 0.994 202 D CA 1.074 55.093 54.000 0.030 0.000 0.830 202 D CB -0.137 40.682 40.800 0.032 0.000 0.959 202 D HN 0.164 nan 8.370 nan 0.000 0.452 203 C N -0.517 118.835 119.300 0.087 0.000 2.429 203 C HA -0.106 4.360 4.460 0.009 0.000 0.277 203 C C 2.909 177.921 174.990 0.037 0.000 1.262 203 C CA 1.419 60.477 59.018 0.066 0.000 1.733 203 C CB -1.165 26.697 27.740 0.204 0.000 2.010 203 C HN 0.288 nan 8.230 nan 0.000 0.483 204 S N -0.266 115.456 115.700 0.038 0.000 2.368 204 S HA -0.135 4.340 4.470 0.009 0.000 0.225 204 S C 2.103 176.713 174.600 0.017 0.000 1.030 204 S CA 1.336 59.563 58.200 0.044 0.000 0.999 204 S CB -0.384 62.845 63.200 0.049 0.000 0.844 204 S HN 0.719 nan 8.310 nan 0.000 0.459 205 R N 0.317 120.811 120.500 -0.010 0.000 2.081 205 R HA -0.041 4.304 4.340 0.009 0.000 0.235 205 R C 2.343 178.623 176.300 -0.034 0.000 1.131 205 R CA 1.488 57.563 56.100 -0.041 0.000 0.960 205 R CB -0.238 30.022 30.300 -0.066 0.000 0.856 205 R HN 0.224 nan 8.270 nan 0.000 0.436 206 K N 0.703 121.089 120.400 -0.023 0.000 2.025 206 K HA -0.042 4.283 4.320 0.009 0.000 0.207 206 K C 1.955 178.545 176.600 -0.016 0.000 1.049 206 K CA 1.172 57.444 56.287 -0.025 0.000 0.933 206 K CB -0.179 32.303 32.500 -0.031 0.000 0.714 206 K HN 0.122 nan 8.250 nan 0.000 0.438 207 L N -0.361 120.859 121.223 -0.004 0.000 2.240 207 L HA 0.004 4.349 4.340 0.009 0.000 0.211 207 L C 1.884 178.757 176.870 0.004 0.000 1.106 207 L CA 0.369 55.215 54.840 0.011 0.000 0.793 207 L CB -0.189 41.890 42.059 0.033 0.000 0.927 207 L HN 0.092 nan 8.230 nan 0.000 0.446 208 I N 0.306 120.869 120.570 -0.012 0.000 3.428 208 I HA -0.077 4.099 4.170 0.009 0.000 0.286 208 I C 1.097 177.176 176.117 -0.063 0.000 1.287 208 I CA 0.375 61.645 61.300 -0.050 0.000 1.396 208 I CB -0.367 37.594 38.000 -0.066 0.000 1.062 208 I HN 0.135 nan 8.210 nan 0.000 0.471 209 K N 2.245 122.620 120.400 -0.041 0.000 3.653 209 K HA -0.256 4.069 4.320 0.009 0.000 0.275 209 K C 0.179 176.745 176.600 -0.057 0.000 0.962 209 K CA 0.478 56.742 56.287 -0.039 0.000 0.773 209 K CB -1.158 31.330 32.500 -0.021 0.000 1.463 209 K HN 0.551 nan 8.250 nan 0.000 0.450 210 E N 1.481 121.641 120.200 -0.066 0.000 2.608 210 E HA -0.151 4.204 4.350 0.009 0.000 0.259 210 E C -0.337 176.224 176.600 -0.065 0.000 0.951 210 E CA 0.558 56.910 56.400 -0.080 0.000 0.945 210 E CB 0.314 29.962 29.700 -0.085 0.000 0.916 210 E HN 0.464 nan 8.360 nan 0.000 0.477 211 N N 4.115 122.778 118.700 -0.061 0.000 2.710 211 N HA 0.172 4.917 4.740 0.009 0.000 0.244 211 N C 0.213 175.710 175.510 -0.022 0.000 1.321 211 N CA 0.197 53.223 53.050 -0.040 0.000 0.758 211 N CB 0.354 38.822 38.487 -0.032 0.000 1.284 211 N HN 0.777 nan 8.380 nan 0.000 0.530 212 G N 2.105 110.886 108.800 -0.033 0.000 2.651 212 G HA2 -0.338 3.628 3.960 0.009 0.000 0.315 212 G HA3 -0.338 3.628 3.960 0.009 0.000 0.315 212 G C 0.534 175.461 174.900 0.045 0.000 1.258 212 G CA 0.634 45.718 45.100 -0.027 0.000 1.002 212 G HN 0.440 nan 8.290 nan 0.000 0.551 213 L N 1.598 122.864 121.223 0.073 0.000 2.592 213 L HA 0.206 4.552 4.340 0.009 0.000 0.227 213 L C 2.163 179.247 176.870 0.357 0.000 1.127 213 L CA 0.194 55.159 54.840 0.208 0.000 0.884 213 L CB -0.183 41.901 42.059 0.041 0.000 1.065 213 L HN 0.393 nan 8.230 nan 0.000 0.457 214 N N 0.666 119.481 118.700 0.191 0.000 2.415 214 N HA 0.128 4.873 4.740 0.009 0.000 0.176 214 N C 0.465 175.993 175.510 0.030 0.000 1.042 214 N CA 0.536 53.676 53.050 0.150 0.000 0.902 214 N CB 0.727 39.253 38.487 0.064 0.000 0.986 214 N HN 0.240 nan 8.380 nan 0.000 0.447 215 A N -0.837 121.930 122.820 -0.089 0.000 2.566 215 A HA 0.726 5.051 4.320 0.009 0.000 0.297 215 A C -0.096 177.255 177.584 -0.388 0.000 1.059 215 A CA 0.037 51.857 52.037 -0.362 0.000 0.691 215 A CB 1.368 20.245 19.000 -0.204 0.000 1.282 215 A HN 0.260 nan 8.150 nan 0.000 0.401 216 G N -0.159 108.259 108.800 -0.638 0.000 2.399 216 G HA2 0.474 4.439 3.960 0.009 0.000 0.256 216 G HA3 0.474 4.439 3.960 0.009 0.000 0.256 216 G C -1.592 173.289 174.900 -0.032 0.000 1.236 216 G CA -0.632 44.353 45.100 -0.192 0.000 0.914 216 G HN 0.995 nan 8.290 nan 0.000 0.482 217 L N 1.222 122.508 121.223 0.104 0.000 2.292 217 L HA 0.562 4.907 4.340 0.009 0.000 0.284 217 L C 1.599 178.687 176.870 0.364 0.000 1.065 217 L CA -0.198 54.751 54.840 0.182 0.000 0.806 217 L CB 1.600 43.712 42.059 0.089 0.000 1.175 217 L HN 0.795 nan 8.230 nan 0.000 0.431 218 A N 4.180 127.164 122.820 0.274 0.000 2.021 218 A HA 0.202 4.527 4.320 0.009 0.000 0.216 218 A C 0.351 178.174 177.584 0.399 0.000 1.163 218 A CA 0.861 53.083 52.037 0.308 0.000 0.676 218 A CB 0.032 19.180 19.000 0.248 0.000 0.818 218 A HN 0.697 nan 8.150 nan 0.000 0.453 219 F N -5.005 115.163 119.950 0.363 0.000 2.770 219 F HA 0.664 5.196 4.527 0.008 0.000 0.313 219 F C -3.567 172.305 175.800 0.120 0.000 1.154 219 F CA -3.097 55.012 58.000 0.182 0.000 0.923 219 F CB 0.211 39.244 39.000 0.055 0.000 1.301 219 F HN -0.307 nan 8.300 nan 0.000 0.449 220 P HA 0.196 nan 4.420 nan 0.000 0.272 220 P C -0.545 176.738 177.300 -0.028 0.000 1.223 220 P CA -0.096 62.652 63.100 -0.586 0.000 0.784 220 P CB 0.662 31.687 31.700 -1.126 0.000 0.923 221 T N 1.832 116.396 114.554 0.017 0.000 2.761 221 T HA 0.294 4.649 4.350 0.009 0.000 0.287 221 T C 0.904 175.676 174.700 0.120 0.000 0.931 221 T CA -0.008 62.178 62.100 0.143 0.000 1.164 221 T CB -0.367 68.563 68.868 0.103 0.000 0.876 221 T HN 0.481 nan 8.240 nan 0.000 0.534 222 G N 1.182 110.126 108.800 0.241 0.000 2.403 222 G HA2 0.404 4.369 3.960 0.009 0.000 0.259 222 G HA3 0.404 4.369 3.960 0.009 0.000 0.259 222 G C 0.579 175.541 174.900 0.104 0.000 1.244 222 G CA -0.801 44.418 45.100 0.198 0.000 0.849 222 G HN 1.002 nan 8.290 nan 0.000 0.532 223 C N 0.462 119.826 119.300 0.107 0.000 3.151 223 C HA 0.531 4.996 4.460 0.009 0.000 0.249 223 C C 0.541 175.665 174.990 0.224 0.000 2.249 223 C CA -1.251 57.830 59.018 0.105 0.000 1.517 223 C CB -1.211 26.590 27.740 0.102 0.000 2.989 223 C HN 0.511 nan 8.230 nan 0.000 0.476 224 S N 1.648 117.456 115.700 0.181 0.000 2.549 224 S HA 0.445 4.920 4.470 0.009 0.000 0.286 224 S C -0.107 174.485 174.600 -0.013 0.000 1.314 224 S CA 0.286 58.569 58.200 0.137 0.000 1.062 224 S CB 0.471 63.699 63.200 0.048 0.000 0.865 224 S HN 0.644 nan 8.310 nan 0.000 0.498 225 L N 3.755 124.919 121.223 -0.098 0.000 2.329 225 L HA 0.447 4.792 4.340 0.009 0.000 0.279 225 L C 0.695 177.495 176.870 -0.116 0.000 1.014 225 L CA -0.692 54.083 54.840 -0.109 0.000 0.814 225 L CB 0.967 42.953 42.059 -0.121 0.000 1.257 225 L HN 0.688 nan 8.230 nan 0.000 0.424 226 N N 1.940 120.584 118.700 -0.093 0.000 1.854 226 N HA -0.310 4.435 4.740 0.009 0.000 0.172 226 N C 0.863 176.324 175.510 -0.082 0.000 0.700 226 N CA 1.916 54.943 53.050 -0.039 0.000 1.268 226 N CB -0.928 37.555 38.487 -0.007 0.000 1.408 226 N HN 0.908 nan 8.380 nan 0.000 0.428 227 N N 1.310 119.935 118.700 -0.125 0.000 2.494 227 N HA -0.016 4.729 4.740 0.009 0.000 0.182 227 N C 0.662 176.076 175.510 -0.159 0.000 1.076 227 N CA 0.551 53.509 53.050 -0.154 0.000 0.908 227 N CB -0.473 37.919 38.487 -0.158 0.000 0.967 227 N HN 0.557 nan 8.380 nan 0.000 0.449 228 C N 1.051 120.256 119.300 -0.160 0.000 2.499 228 C HA 0.662 5.127 4.460 0.009 0.000 0.386 228 C C 1.617 176.520 174.990 -0.145 0.000 1.293 228 C CA -0.190 58.723 59.018 -0.176 0.000 1.884 228 C CB -0.337 27.296 27.740 -0.180 0.000 2.509 228 C HN 0.524 nan 8.230 nan 0.000 0.566 229 A N 4.254 126.965 122.820 -0.183 0.000 2.085 229 A HA 0.698 5.024 4.320 0.009 0.000 0.208 229 A C 0.816 178.330 177.584 -0.117 0.000 1.191 229 A CA 0.851 52.800 52.037 -0.147 0.000 0.799 229 A CB -0.024 18.793 19.000 -0.305 0.000 0.877 229 A HN 1.646 nan 8.150 nan 0.000 0.473 230 A N -2.617 120.076 122.820 -0.212 0.000 2.608 230 A HA 0.584 4.910 4.320 0.009 0.000 0.292 230 A C 0.021 177.480 177.584 -0.207 0.000 1.066 230 A CA 0.093 51.991 52.037 -0.231 0.000 0.676 230 A CB -0.165 18.518 19.000 -0.530 0.000 1.277 230 A HN 0.714 nan 8.150 nan 0.000 0.413 231 H N -2.034 116.880 119.070 -0.261 0.000 2.936 231 H HA -0.223 4.338 4.556 0.008 0.000 0.276 231 H C -0.646 174.423 175.328 -0.433 0.000 1.216 231 H CA 1.291 56.955 56.048 -0.641 0.000 1.132 231 H CB -1.421 28.003 29.762 -0.564 0.000 1.303 231 H HN 0.824 nan 8.280 nan 0.000 0.370 232 Y N 1.173 121.412 120.300 -0.102 0.000 2.328 232 Y HA 0.520 5.075 4.550 0.008 0.000 0.337 232 Y C -0.160 175.828 175.900 0.147 0.000 1.008 232 Y CA -0.094 58.012 58.100 0.011 0.000 1.129 232 Y CB 1.824 40.275 38.460 -0.016 0.000 1.185 232 Y HN 0.140 nan 8.280 nan 0.000 0.476 233 T N 8.087 122.339 114.554 -0.504 0.000 2.903 233 T HA 0.518 4.873 4.350 0.009 0.000 0.299 233 T C -3.064 171.122 174.700 -0.855 0.000 1.093 233 T CA -2.233 59.446 62.100 -0.703 0.000 1.002 233 T CB 1.572 70.266 68.868 -0.290 0.000 1.127 233 T HN 0.507 nan 8.240 nan 0.000 0.488 234 P HA 0.300 nan 4.420 nan 0.000 0.275 234 P C -0.650 176.590 177.300 -0.101 0.000 1.227 234 P CA -0.434 62.516 63.100 -0.249 0.000 0.781 234 P CB 0.539 32.214 31.700 -0.042 0.000 0.906 235 N N 0.250 118.954 118.700 0.006 0.000 2.447 235 N HA 0.333 5.078 4.740 0.009 0.000 0.271 235 N C 0.064 175.617 175.510 0.071 0.000 1.226 235 N CA -0.483 52.598 53.050 0.053 0.000 0.980 235 N CB 0.301 38.843 38.487 0.093 0.000 1.206 235 N HN 0.410 nan 8.380 nan 0.000 0.558 236 A N -0.516 122.358 122.820 0.090 0.000 2.565 236 A HA 0.376 4.701 4.320 0.009 0.000 0.237 236 A C 1.350 178.978 177.584 0.074 0.000 1.053 236 A CA 0.900 52.988 52.037 0.086 0.000 0.755 236 A CB -0.925 18.134 19.000 0.098 0.000 0.980 236 A HN 0.959 nan 8.150 nan 0.000 0.506 237 G N 1.350 110.189 108.800 0.066 0.000 2.225 237 G HA2 -0.236 3.730 3.960 0.009 0.000 0.254 237 G HA3 -0.236 3.730 3.960 0.009 0.000 0.254 237 G C 0.212 175.152 174.900 0.066 0.000 0.988 237 G CA 0.453 45.589 45.100 0.059 0.000 0.625 237 G HN 1.099 nan 8.290 nan 0.000 0.527 238 D N 1.663 122.111 120.400 0.080 0.000 2.451 238 D HA 0.309 4.954 4.640 0.009 0.000 0.254 238 D C 1.834 178.188 176.300 0.090 0.000 1.204 238 D CA 1.045 55.105 54.000 0.100 0.000 0.896 238 D CB 0.704 41.586 40.800 0.137 0.000 1.136 238 D HN 0.423 nan 8.370 nan 0.000 0.499 239 T N -0.247 114.353 114.554 0.078 0.000 3.122 239 T HA 0.054 4.409 4.350 0.009 0.000 0.250 239 T C 0.795 175.538 174.700 0.072 0.000 1.067 239 T CA -0.457 61.683 62.100 0.067 0.000 0.966 239 T CB -0.260 68.639 68.868 0.051 0.000 1.002 239 T HN 0.238 nan 8.240 nan 0.000 0.542 240 T N 2.891 117.500 114.554 0.090 0.000 2.905 240 T HA 0.267 4.622 4.350 0.009 0.000 0.299 240 T C 0.026 174.779 174.700 0.090 0.000 1.024 240 T CA -0.062 62.090 62.100 0.086 0.000 1.151 240 T CB 0.543 69.474 68.868 0.105 0.000 0.987 240 T HN 0.155 nan 8.240 nan 0.000 0.535 241 V N 4.739 124.697 119.914 0.073 0.000 2.513 241 V HA 0.347 4.472 4.120 0.009 0.000 0.299 241 V C 0.129 176.272 176.094 0.083 0.000 1.035 241 V CA -1.035 61.310 62.300 0.075 0.000 0.889 241 V CB 1.771 33.629 31.823 0.057 0.000 0.988 241 V HN 0.710 nan 8.190 nan 0.000 0.440 242 L N 5.466 126.749 121.223 0.100 0.000 2.455 242 L HA 0.308 4.653 4.340 0.009 0.000 0.272 242 L C 0.139 177.075 176.870 0.109 0.000 1.174 242 L CA 0.870 55.784 54.840 0.124 0.000 0.869 242 L CB 0.453 42.613 42.059 0.168 0.000 1.130 242 L HN 0.633 nan 8.230 nan 0.000 0.474 243 Q N 3.085 122.966 119.800 0.135 0.000 2.297 243 Q HA 0.088 4.434 4.340 0.009 0.000 0.269 243 Q C 0.164 176.288 176.000 0.206 0.000 1.051 243 Q CA -0.511 55.375 55.803 0.139 0.000 0.869 243 Q CB 0.972 29.790 28.738 0.134 0.000 1.346 243 Q HN 0.736 nan 8.270 nan 0.000 0.457 244 Y N 1.555 121.905 120.300 0.084 0.000 2.181 244 Y HA -0.192 4.363 4.550 0.009 0.000 0.288 244 Y C 0.993 177.057 175.900 0.274 0.000 1.146 244 Y CA 2.108 60.288 58.100 0.133 0.000 1.164 244 Y CB 0.356 38.849 38.460 0.055 0.000 0.982 244 Y HN 0.583 nan 8.280 nan 0.000 0.515 245 D N 0.468 120.947 120.400 0.132 0.000 2.349 245 D HA -0.029 4.616 4.640 0.009 0.000 0.224 245 D C -0.314 176.082 176.300 0.161 0.000 1.029 245 D CA 0.396 54.456 54.000 0.100 0.000 0.879 245 D CB -0.199 40.705 40.800 0.173 0.000 0.906 245 D HN 0.384 nan 8.370 nan 0.000 0.528 246 D N 0.671 121.146 120.400 0.126 0.000 2.372 246 D HA 0.175 4.820 4.640 0.009 0.000 0.243 246 D C 0.203 176.408 176.300 -0.158 0.000 1.121 246 D CA -0.137 53.883 54.000 0.033 0.000 0.898 246 D CB 1.732 42.581 40.800 0.082 0.000 1.202 246 D HN 0.059 nan 8.370 nan 0.000 0.428 247 I N 1.558 121.952 120.570 -0.293 0.000 2.382 247 I HA 0.239 4.414 4.170 0.009 0.000 0.285 247 I C -1.212 174.744 176.117 -0.269 0.000 1.007 247 I CA -0.532 60.503 61.300 -0.442 0.000 1.142 247 I CB 0.684 38.239 38.000 -0.742 0.000 1.289 247 I HN 0.275 nan 8.210 nan 0.000 0.453 248 C N 7.634 126.780 119.300 -0.258 0.000 2.322 248 C HA 0.582 5.047 4.460 0.009 0.000 0.324 248 C C -0.368 174.465 174.990 -0.262 0.000 1.284 248 C CA -0.604 58.303 59.018 -0.186 0.000 1.606 248 C CB 0.473 28.139 27.740 -0.123 0.000 2.251 248 C HN 0.749 nan 8.230 nan 0.000 0.502 249 K N 5.927 126.193 120.400 -0.224 0.000 2.264 249 K HA 0.537 4.863 4.320 0.009 0.000 0.277 249 K C -0.315 176.108 176.600 -0.294 0.000 1.067 249 K CA -0.161 55.942 56.287 -0.307 0.000 0.900 249 K CB 0.409 32.785 32.500 -0.206 0.000 1.124 249 K HN 0.562 nan 8.250 nan 0.000 0.469 250 I N 3.073 123.321 120.570 -0.537 0.000 2.297 250 I HA 0.159 4.334 4.170 0.009 0.000 0.291 250 I C -0.397 175.563 176.117 -0.261 0.000 1.033 250 I CA -0.385 60.640 61.300 -0.457 0.000 1.253 250 I CB 0.892 38.392 38.000 -0.834 0.000 1.396 250 I HN 0.532 nan 8.210 nan 0.000 0.476 251 D N 8.683 129.123 120.400 0.066 0.000 2.505 251 D HA 0.498 5.143 4.640 0.009 0.000 0.250 251 D C -1.156 175.448 176.300 0.507 0.000 1.164 251 D CA -0.192 53.951 54.000 0.238 0.000 0.870 251 D CB 1.105 42.017 40.800 0.187 0.000 1.160 251 D HN 0.227 nan 8.370 nan 0.000 0.549 252 F N 0.855 121.021 119.950 0.360 0.000 2.626 252 F HA 0.884 5.416 4.527 0.010 0.000 0.311 252 F C -0.536 175.246 175.800 -0.030 0.000 1.088 252 F CA -1.060 57.010 58.000 0.116 0.000 0.949 252 F CB 1.514 40.549 39.000 0.058 0.000 1.322 252 F HN 0.237 nan 8.300 nan 0.000 0.461 253 G N 0.175 108.599 108.800 -0.627 0.000 2.591 253 G HA2 0.624 4.590 3.960 0.009 0.000 0.306 253 G HA3 0.624 4.590 3.960 0.009 0.000 0.306 253 G C -1.588 173.239 174.900 -0.121 0.000 1.334 253 G CA -0.727 43.989 45.100 -0.640 0.000 0.981 253 G HN 1.024 nan 8.290 nan 0.000 0.491 254 T N -1.266 113.327 114.554 0.065 0.000 2.916 254 T HA 0.814 5.169 4.350 0.009 0.000 0.292 254 T C -0.565 174.222 174.700 0.146 0.000 1.055 254 T CA -0.864 61.309 62.100 0.122 0.000 1.009 254 T CB 1.935 70.885 68.868 0.137 0.000 1.118 254 T HN 1.186 nan 8.240 nan 0.000 0.497 255 H N -0.502 118.569 119.070 0.002 0.000 3.012 255 H HA 0.749 5.310 4.556 0.008 0.000 0.367 255 H C -1.734 173.535 175.328 -0.098 0.000 1.211 255 H CA -1.409 54.599 56.048 -0.067 0.000 1.139 255 H CB 1.219 30.936 29.762 -0.075 0.000 1.838 255 H HN 0.567 nan 8.280 nan 0.000 0.550 256 I N 2.044 122.500 120.570 -0.191 0.000 2.436 256 I HA 0.220 4.395 4.170 0.009 0.000 0.289 256 I C 0.188 176.239 176.117 -0.110 0.000 1.010 256 I CA -0.509 60.664 61.300 -0.211 0.000 1.098 256 I CB 1.298 39.169 38.000 -0.215 0.000 1.266 256 I HN 1.033 nan 8.210 nan 0.000 0.434 257 S N 4.360 120.060 115.700 0.000 0.000 3.533 257 S HA -0.218 4.257 4.470 0.009 0.000 0.347 257 S C 1.292 175.729 174.600 -0.271 0.000 1.101 257 S CA 1.146 59.353 58.200 0.012 0.000 1.009 257 S CB -1.255 61.925 63.200 -0.033 0.000 0.916 257 S HN 1.431 nan 8.310 nan 0.000 0.496 258 G N -0.217 108.297 108.800 -0.478 0.000 2.179 258 G HA2 -0.314 3.651 3.960 0.009 0.000 0.260 258 G HA3 -0.314 3.651 3.960 0.009 0.000 0.260 258 G C -0.111 174.416 174.900 -0.622 0.000 0.977 258 G CA 0.166 44.455 45.100 -1.352 0.000 0.641 258 G HN 0.545 nan 8.290 nan 0.000 0.533 259 R N 0.478 120.684 120.500 -0.491 0.000 2.210 259 R HA 0.566 4.911 4.340 0.009 0.000 0.338 259 R C 0.466 176.504 176.300 -0.437 0.000 1.062 259 R CA -0.525 55.081 56.100 -0.823 0.000 0.902 259 R CB -0.001 29.442 30.300 -1.428 0.000 1.050 259 R HN 0.427 nan 8.270 nan 0.000 0.461 260 I N 3.889 124.439 120.570 -0.034 0.000 2.392 260 I HA 0.289 4.464 4.170 0.009 0.000 0.295 260 I C 0.251 176.572 176.117 0.340 0.000 0.985 260 I CA -0.741 60.673 61.300 0.190 0.000 1.221 260 I CB 1.381 39.509 38.000 0.213 0.000 1.366 260 I HN 0.190 nan 8.210 nan 0.000 0.467 261 I N 4.825 125.539 120.570 0.240 0.000 2.312 261 I HA 0.229 4.404 4.170 0.009 0.000 0.290 261 I C -0.391 175.808 176.117 0.136 0.000 1.008 261 I CA -0.216 61.173 61.300 0.150 0.000 1.226 261 I CB 1.102 39.122 38.000 0.034 0.000 1.371 261 I HN 0.484 nan 8.210 nan 0.000 0.468 262 D N 6.274 126.767 120.400 0.154 0.000 2.392 262 D HA 0.335 4.980 4.640 0.009 0.000 0.228 262 D C -1.185 175.126 176.300 0.018 0.000 1.074 262 D CA -0.012 54.140 54.000 0.253 0.000 0.838 262 D CB 1.341 42.306 40.800 0.274 0.000 1.067 262 D HN 0.575 nan 8.370 nan 0.000 0.511 263 C N 3.634 122.876 119.300 -0.097 0.000 2.783 263 C HA 0.956 5.421 4.460 0.009 0.000 0.312 263 C C -1.331 173.715 174.990 0.092 0.000 1.182 263 C CA -0.089 58.837 59.018 -0.154 0.000 1.432 263 C CB 0.410 27.806 27.740 -0.573 0.000 1.933 263 C HN 0.744 nan 8.230 nan 0.000 0.473 264 A N 3.799 126.691 122.820 0.120 0.000 2.572 264 A HA 0.987 5.312 4.320 0.009 0.000 0.295 264 A C -1.239 176.268 177.584 -0.128 0.000 1.072 264 A CA -0.422 51.642 52.037 0.044 0.000 0.691 264 A CB 1.139 20.073 19.000 -0.110 0.000 1.291 264 A HN 1.717 nan 8.150 nan 0.000 0.404 265 F N -1.449 118.223 119.950 -0.463 0.000 2.664 265 F HA 0.871 5.403 4.527 0.008 0.000 0.317 265 F C -0.366 174.954 175.800 -0.800 0.000 1.108 265 F CA -0.896 56.537 58.000 -0.945 0.000 0.957 265 F CB 1.186 39.687 39.000 -0.832 0.000 1.365 265 F HN 0.376 nan 8.300 nan 0.000 0.475 266 T N 1.648 115.652 114.554 -0.917 0.000 2.824 266 T HA 0.643 4.998 4.350 0.009 0.000 0.280 266 T C -0.923 173.615 174.700 -0.269 0.000 0.995 266 T CA -0.600 61.147 62.100 -0.589 0.000 1.009 266 T CB 1.758 70.274 68.868 -0.586 0.000 0.955 266 T HN 0.569 nan 8.240 nan 0.000 0.452 267 V N 4.066 123.797 119.914 -0.304 0.000 2.398 267 V HA 0.720 4.846 4.120 0.009 0.000 0.286 267 V C 0.370 176.174 176.094 -0.483 0.000 1.026 267 V CA -0.588 61.525 62.300 -0.311 0.000 0.868 267 V CB 1.505 33.146 31.823 -0.303 0.000 0.982 267 V HN 1.166 nan 8.190 nan 0.000 0.443 268 T N 0.713 114.928 114.554 -0.565 0.000 2.883 268 T HA 0.692 5.048 4.350 0.009 0.000 0.296 268 T C -0.246 173.973 174.700 -0.803 0.000 1.117 268 T CA -0.413 61.337 62.100 -0.584 0.000 1.006 268 T CB 1.882 70.622 68.868 -0.213 0.000 1.191 268 T HN 0.159 nan 8.240 nan 0.000 0.508 269 F N -0.593 119.295 119.950 -0.103 0.000 2.778 269 F HA 0.446 4.978 4.527 0.009 0.000 0.314 269 F C 0.919 176.566 175.800 -0.255 0.000 1.073 269 F CA -0.752 57.172 58.000 -0.126 0.000 1.218 269 F CB 0.302 39.234 39.000 -0.113 0.000 1.037 269 F HN 0.456 nan 8.300 nan 0.000 0.594 270 N N 2.948 121.480 118.700 -0.280 0.000 2.455 270 N HA 0.210 4.956 4.740 0.009 0.000 0.280 270 N C -1.980 173.468 175.510 -0.103 0.000 1.055 270 N CA -2.146 50.740 53.050 -0.274 0.000 0.961 270 N CB 1.736 39.947 38.487 -0.460 0.000 1.121 270 N HN -0.151 nan 8.380 nan 0.000 0.476 271 P HA -0.088 nan 4.420 nan 0.000 0.233 271 P C 0.962 178.209 177.300 -0.089 0.000 1.167 271 P CA 0.789 63.873 63.100 -0.027 0.000 0.770 271 P CB 0.178 31.887 31.700 0.015 0.000 0.837 272 K N -0.021 120.256 120.400 -0.206 0.000 2.160 272 K HA -0.192 4.133 4.320 0.009 0.000 0.206 272 K C 0.928 177.317 176.600 -0.352 0.000 1.047 272 K CA 1.505 57.603 56.287 -0.316 0.000 0.930 272 K CB -0.974 31.250 32.500 -0.459 0.000 0.720 272 K HN 0.128 nan 8.250 nan 0.000 0.450 273 Y N 1.697 121.920 120.300 -0.129 0.000 2.461 273 Y HA 0.080 4.635 4.550 0.009 0.000 0.277 273 Y C 1.147 176.999 175.900 -0.079 0.000 1.182 273 Y CA -0.182 57.838 58.100 -0.134 0.000 1.276 273 Y CB 0.038 38.385 38.460 -0.188 0.000 1.087 273 Y HN 0.117 nan 8.280 nan 0.000 0.519 274 D N -0.308 120.122 120.400 0.051 0.000 2.123 274 D HA -0.149 4.496 4.640 0.009 0.000 0.196 274 D C 1.929 178.248 176.300 0.032 0.000 0.992 274 D CA 1.853 55.877 54.000 0.039 0.000 0.833 274 D CB -0.261 40.552 40.800 0.022 0.000 0.954 274 D HN 0.248 nan 8.370 nan 0.000 0.455 275 T N 1.014 115.595 114.554 0.044 0.000 2.904 275 T HA -0.093 4.262 4.350 0.009 0.000 0.267 275 T C 1.906 176.611 174.700 0.007 0.000 1.059 275 T CA 0.298 62.432 62.100 0.057 0.000 1.137 275 T CB -0.197 68.740 68.868 0.114 0.000 0.879 275 T HN 0.046 nan 8.240 nan 0.000 0.467 276 L N 0.828 122.072 121.223 0.035 0.000 2.046 276 L HA 0.023 4.368 4.340 0.009 0.000 0.208 276 L C 1.938 178.788 176.870 -0.032 0.000 1.077 276 L CA 1.571 56.416 54.840 0.009 0.000 0.747 276 L CB -0.691 41.405 42.059 0.062 0.000 0.896 276 L HN 0.103 nan 8.230 nan 0.000 0.432 277 L N -0.142 121.086 121.223 0.009 0.000 2.093 277 L HA -0.169 4.176 4.340 0.009 0.000 0.208 277 L C 2.580 179.404 176.870 -0.077 0.000 1.085 277 L CA 1.770 56.650 54.840 0.066 0.000 0.755 277 L CB -0.938 41.191 42.059 0.117 0.000 0.904 277 L HN 0.353 nan 8.230 nan 0.000 0.435 278 K N -0.377 119.933 120.400 -0.151 0.000 2.097 278 K HA -0.136 4.189 4.320 0.009 0.000 0.205 278 K C 2.066 178.351 176.600 -0.524 0.000 1.050 278 K CA 1.123 57.257 56.287 -0.256 0.000 0.938 278 K CB -0.011 32.419 32.500 -0.115 0.000 0.718 278 K HN 0.265 nan 8.250 nan 0.000 0.442 279 A N 0.770 123.144 122.820 -0.743 0.000 1.877 279 A HA -0.113 4.212 4.320 0.009 0.000 0.216 279 A C 2.212 179.495 177.584 -0.501 0.000 1.186 279 A CA 1.691 53.013 52.037 -1.192 0.000 0.620 279 A CB -0.612 17.936 19.000 -0.754 0.000 0.822 279 A HN 0.167 nan 8.150 nan 0.000 0.443 280 V N 0.072 119.838 119.914 -0.246 0.000 2.379 280 V HA -0.226 3.900 4.120 0.009 0.000 0.245 280 V C 2.499 178.537 176.094 -0.093 0.000 1.044 280 V CA 2.230 64.488 62.300 -0.069 0.000 1.036 280 V CB -0.660 31.207 31.823 0.073 0.000 0.664 280 V HN 0.645 nan 8.190 nan 0.000 0.453 281 K N 0.029 120.250 120.400 -0.299 0.000 2.032 281 K HA -0.291 4.034 4.320 0.009 0.000 0.209 281 K C 2.019 178.462 176.600 -0.261 0.000 1.048 281 K CA 2.139 58.099 56.287 -0.546 0.000 0.927 281 K CB -0.320 31.634 32.500 -0.909 0.000 0.712 281 K HN 0.431 nan 8.250 nan 0.000 0.441 282 D N -0.024 120.247 120.400 -0.215 0.000 2.123 282 D HA -0.123 4.522 4.640 0.009 0.000 0.196 282 D C 1.652 177.930 176.300 -0.036 0.000 0.992 282 D CA 1.408 55.358 54.000 -0.083 0.000 0.833 282 D CB -0.094 40.708 40.800 0.004 0.000 0.954 282 D HN 0.331 nan 8.370 nan 0.000 0.455 283 A N -0.614 122.176 122.820 -0.050 0.000 1.933 283 A HA -0.138 4.187 4.320 0.009 0.000 0.218 283 A C 2.390 179.967 177.584 -0.012 0.000 1.175 283 A CA 2.159 54.191 52.037 -0.009 0.000 0.628 283 A CB -0.896 18.099 19.000 -0.009 0.000 0.814 283 A HN 0.298 nan 8.150 nan 0.000 0.444 284 T N 0.227 114.768 114.554 -0.022 0.000 2.777 284 T HA -0.125 4.230 4.350 0.009 0.000 0.266 284 T C 1.735 176.442 174.700 0.012 0.000 1.040 284 T CA 1.700 63.800 62.100 -0.000 0.000 1.141 284 T CB -0.473 68.413 68.868 0.029 0.000 0.868 284 T HN 0.688 nan 8.240 nan 0.000 0.444 285 N N 0.178 118.877 118.700 -0.001 0.000 2.244 285 N HA -0.074 4.671 4.740 0.009 0.000 0.183 285 N C 1.883 177.389 175.510 -0.007 0.000 1.016 285 N CA 1.224 54.276 53.050 0.003 0.000 0.866 285 N CB -0.057 38.422 38.487 -0.013 0.000 0.980 285 N HN 0.246 nan 8.380 nan 0.000 0.430 286 T N -0.375 114.176 114.554 -0.005 0.000 2.746 286 T HA -0.099 4.256 4.350 0.009 0.000 0.267 286 T C 1.982 176.674 174.700 -0.012 0.000 1.039 286 T CA 1.342 63.439 62.100 -0.004 0.000 1.142 286 T CB -0.655 68.219 68.868 0.010 0.000 0.866 286 T HN 0.411 nan 8.240 nan 0.000 0.444 287 G N 1.043 109.835 108.800 -0.014 0.000 2.422 287 G HA2 -0.119 3.846 3.960 0.009 0.000 0.218 287 G HA3 -0.119 3.846 3.960 0.009 0.000 0.218 287 G C 1.529 176.405 174.900 -0.039 0.000 1.146 287 G CA 0.395 45.478 45.100 -0.028 0.000 0.769 287 G HN 0.488 nan 8.290 nan 0.000 0.547 288 I N 0.083 120.637 120.570 -0.027 0.000 2.315 288 I HA -0.112 4.063 4.170 0.009 0.000 0.248 288 I C 2.741 178.829 176.117 -0.048 0.000 1.117 288 I CA 1.073 62.351 61.300 -0.037 0.000 1.404 288 I CB -0.059 37.929 38.000 -0.020 0.000 1.071 288 I HN 0.102 nan 8.210 nan 0.000 0.419 289 K N -0.410 119.967 120.400 -0.038 0.000 2.155 289 K HA -0.140 4.185 4.320 0.009 0.000 0.203 289 K C 2.218 178.801 176.600 -0.028 0.000 1.052 289 K CA 1.061 57.325 56.287 -0.038 0.000 0.948 289 K CB -0.248 32.233 32.500 -0.031 0.000 0.728 289 K HN 0.395 nan 8.250 nan 0.000 0.448 290 C N 1.391 120.673 119.300 -0.030 0.000 2.450 290 C HA 0.204 4.669 4.460 0.009 0.000 0.279 290 C C 1.327 176.297 174.990 -0.034 0.000 1.335 290 C CA -0.241 58.760 59.018 -0.029 0.000 1.749 290 C CB -0.915 26.805 27.740 -0.034 0.000 1.963 290 C HN 0.402 nan 8.230 nan 0.000 0.501 291 A N 0.163 122.952 122.820 -0.051 0.000 2.483 291 A HA 0.524 4.849 4.320 0.009 0.000 0.238 291 A C 0.491 178.085 177.584 0.016 0.000 1.070 291 A CA 0.957 52.950 52.037 -0.073 0.000 0.770 291 A CB -0.411 18.525 19.000 -0.107 0.000 1.008 291 A HN 1.264 nan 8.150 nan 0.000 0.497 292 G N -0.106 108.694 108.800 -0.000 0.000 2.368 292 G HA2 0.447 4.412 3.960 0.009 0.000 0.293 292 G HA3 0.447 4.412 3.960 0.009 0.000 0.293 292 G C -0.823 173.992 174.900 -0.141 0.000 1.467 292 G CA -0.951 44.194 45.100 0.075 0.000 0.804 292 G HN 0.765 nan 8.290 nan 0.000 0.535 293 I N 1.287 121.596 120.570 -0.434 0.000 2.683 293 I HA 0.119 4.294 4.170 0.009 0.000 0.286 293 I C 0.494 176.478 176.117 -0.222 0.000 1.175 293 I CA 0.633 61.733 61.300 -0.332 0.000 1.429 293 I CB 0.549 38.253 38.000 -0.493 0.000 1.371 293 I HN 0.634 nan 8.210 nan 0.000 0.569 294 D N 2.611 122.936 120.400 -0.126 0.000 3.006 294 D HA -0.136 4.510 4.640 0.009 0.000 0.205 294 D C -0.235 176.021 176.300 -0.074 0.000 1.075 294 D CA 0.553 54.501 54.000 -0.086 0.000 1.000 294 D CB -1.026 39.721 40.800 -0.089 0.000 1.097 294 D HN 0.196 nan 8.370 nan 0.000 0.426 295 V N 1.286 121.150 119.914 -0.084 0.000 2.614 295 V HA 0.145 4.270 4.120 0.009 0.000 0.291 295 V C 1.265 177.320 176.094 -0.065 0.000 1.049 295 V CA -0.103 62.154 62.300 -0.071 0.000 1.038 295 V CB 1.308 33.083 31.823 -0.080 0.000 0.980 295 V HN -0.018 nan 8.190 nan 0.000 0.481 296 R N 3.903 124.373 120.500 -0.049 0.000 2.389 296 R HA 0.243 4.588 4.340 0.009 0.000 0.295 296 R C 1.016 177.287 176.300 -0.048 0.000 1.075 296 R CA -0.376 55.701 56.100 -0.037 0.000 1.005 296 R CB 0.562 30.847 30.300 -0.025 0.000 0.987 296 R HN 0.629 nan 8.270 nan 0.000 0.452 297 L N 2.261 123.458 121.223 -0.045 0.000 2.127 297 L HA -0.280 4.065 4.340 0.009 0.000 0.211 297 L C 2.640 179.491 176.870 -0.033 0.000 1.089 297 L CA 1.259 56.067 54.840 -0.054 0.000 0.757 297 L CB -0.572 41.472 42.059 -0.024 0.000 0.899 297 L HN 0.852 nan 8.230 nan 0.000 0.434 298 C N -1.658 117.632 119.300 -0.016 0.000 2.422 298 C HA -0.111 4.354 4.460 0.009 0.000 0.279 298 C C 2.160 177.142 174.990 -0.013 0.000 1.305 298 C CA 0.224 59.236 59.018 -0.009 0.000 1.757 298 C CB -0.946 26.793 27.740 -0.002 0.000 1.962 298 C HN 0.473 nan 8.230 nan 0.000 0.499 299 D N 1.436 121.823 120.400 -0.021 0.000 2.144 299 D HA -0.051 4.594 4.640 0.009 0.000 0.200 299 D C 2.418 178.703 176.300 -0.025 0.000 0.978 299 D CA 1.257 55.244 54.000 -0.021 0.000 0.833 299 D CB -0.322 40.463 40.800 -0.025 0.000 0.961 299 D HN 0.461 nan 8.370 nan 0.000 0.470 300 V N 0.995 120.885 119.914 -0.040 0.000 2.343 300 V HA -0.144 3.981 4.120 0.009 0.000 0.247 300 V C 2.567 178.646 176.094 -0.025 0.000 1.051 300 V CA 2.010 64.283 62.300 -0.044 0.000 1.036 300 V CB -1.069 30.707 31.823 -0.079 0.000 0.654 300 V HN 0.231 nan 8.190 nan 0.000 0.451 301 G N -0.618 108.171 108.800 -0.018 0.000 2.446 301 G HA2 -0.312 3.653 3.960 0.009 0.000 0.217 301 G HA3 -0.312 3.653 3.960 0.009 0.000 0.217 301 G C 1.537 176.439 174.900 0.004 0.000 1.168 301 G CA 1.018 46.117 45.100 -0.001 0.000 0.771 301 G HN 0.575 nan 8.290 nan 0.000 0.551 302 E N 0.402 120.603 120.200 0.001 0.000 2.077 302 E HA -0.050 4.305 4.350 0.009 0.000 0.193 302 E C 2.782 179.386 176.600 0.007 0.000 0.989 302 E CA 1.030 57.433 56.400 0.005 0.000 0.800 302 E CB -0.260 29.441 29.700 0.002 0.000 0.746 302 E HN 0.341 nan 8.360 nan 0.000 0.452 303 A N 1.004 123.825 122.820 0.001 0.000 1.883 303 A HA -0.192 4.133 4.320 0.009 0.000 0.217 303 A C 2.182 179.774 177.584 0.013 0.000 1.186 303 A CA 1.495 53.534 52.037 0.003 0.000 0.624 303 A CB -0.689 18.308 19.000 -0.005 0.000 0.822 303 A HN 0.350 nan 8.150 nan 0.000 0.444 304 I N -0.715 119.861 120.570 0.010 0.000 2.226 304 I HA -0.317 3.858 4.170 0.009 0.000 0.245 304 I C 2.844 178.981 176.117 0.033 0.000 1.100 304 I CA 1.921 63.232 61.300 0.018 0.000 1.374 304 I CB -0.292 37.715 38.000 0.012 0.000 1.057 304 I HN 0.554 nan 8.210 nan 0.000 0.413 305 Q N 0.844 120.663 119.800 0.031 0.000 2.119 305 Q HA -0.274 4.071 4.340 0.009 0.000 0.201 305 Q C 2.129 178.157 176.000 0.047 0.000 0.972 305 Q CA 1.726 57.552 55.803 0.040 0.000 0.847 305 Q CB -0.027 28.730 28.738 0.032 0.000 0.903 305 Q HN 0.495 nan 8.270 nan 0.000 0.433 306 E N -0.635 119.587 120.200 0.037 0.000 2.077 306 E HA -0.172 4.183 4.350 0.009 0.000 0.193 306 E C 1.903 178.536 176.600 0.055 0.000 0.989 306 E CA 1.385 57.807 56.400 0.036 0.000 0.800 306 E CB 0.122 29.835 29.700 0.022 0.000 0.746 306 E HN 0.266 nan 8.360 nan 0.000 0.452 307 V N 1.112 121.067 119.914 0.068 0.000 2.307 307 V HA -0.262 3.863 4.120 0.009 0.000 0.245 307 V C 2.493 178.713 176.094 0.209 0.000 1.045 307 V CA 1.933 64.305 62.300 0.119 0.000 1.024 307 V CB -0.415 31.474 31.823 0.109 0.000 0.651 307 V HN 0.423 nan 8.190 nan 0.000 0.449 308 M N -0.502 119.186 119.600 0.148 0.000 2.159 308 M HA -0.194 4.291 4.480 0.009 0.000 0.263 308 M C 2.045 178.467 176.300 0.203 0.000 1.063 308 M CA 1.773 57.166 55.300 0.155 0.000 1.110 308 M CB -0.173 32.469 32.600 0.070 0.000 1.374 308 M HN 0.367 nan 8.290 nan 0.000 0.411 309 E N -0.583 119.700 120.200 0.138 0.000 2.482 309 E HA -0.089 4.266 4.350 0.009 0.000 0.196 309 E C 1.669 178.330 176.600 0.101 0.000 1.047 309 E CA 0.880 57.347 56.400 0.113 0.000 0.869 309 E CB 0.039 29.782 29.700 0.071 0.000 0.836 309 E HN 0.542 nan 8.360 nan 0.000 0.520 310 S N -0.268 115.492 115.700 0.099 0.000 2.561 310 S HA -0.063 4.412 4.470 0.009 0.000 0.225 310 S C 0.329 174.858 174.600 -0.119 0.000 0.977 310 S CA 0.040 58.224 58.200 -0.027 0.000 0.926 310 S CB -0.143 62.997 63.200 -0.100 0.000 0.769 310 S HN 0.091 nan 8.310 nan 0.000 0.533 311 Y N 2.841 123.157 120.300 0.026 0.000 2.323 311 Y HA 0.471 5.026 4.550 0.008 0.000 0.331 311 Y C 0.397 176.326 175.900 0.048 0.000 1.092 311 Y CA -1.094 57.026 58.100 0.032 0.000 1.150 311 Y CB 1.046 39.525 38.460 0.032 0.000 1.200 311 Y HN 0.351 nan 8.280 nan 0.000 0.472 312 E N 2.200 122.504 120.200 0.173 0.000 2.222 312 E HA 0.707 5.062 4.350 0.009 0.000 0.267 312 E C -1.445 175.254 176.600 0.164 0.000 0.884 312 E CA -1.216 55.274 56.400 0.150 0.000 0.764 312 E CB 2.297 32.048 29.700 0.086 0.000 1.169 312 E HN 0.365 nan 8.360 nan 0.000 0.413 313 V N -0.947 119.080 119.914 0.189 0.000 3.001 313 V HA 0.637 4.762 4.120 0.009 0.000 0.314 313 V C -0.739 175.469 176.094 0.191 0.000 1.099 313 V CA -0.957 61.450 62.300 0.178 0.000 0.989 313 V CB 1.815 33.748 31.823 0.183 0.000 1.040 313 V HN 0.934 nan 8.190 nan 0.000 0.434 314 E N 2.086 122.366 120.200 0.134 0.000 2.218 314 E HA 0.682 5.037 4.350 0.009 0.000 0.263 314 E C -1.670 174.986 176.600 0.094 0.000 0.879 314 E CA -0.744 55.722 56.400 0.110 0.000 0.762 314 E CB 1.863 31.592 29.700 0.047 0.000 1.166 314 E HN 0.821 nan 8.360 nan 0.000 0.415 315 I N 4.059 124.722 120.570 0.156 0.000 2.468 315 I HA 0.201 4.377 4.170 0.009 0.000 0.285 315 I C -0.720 175.462 176.117 0.107 0.000 1.039 315 I CA -0.771 60.577 61.300 0.081 0.000 1.074 315 I CB 1.818 39.884 38.000 0.109 0.000 1.228 315 I HN 0.618 nan 8.210 nan 0.000 0.436 316 D N 5.424 125.840 120.400 0.026 0.000 2.689 316 D HA -0.195 4.450 4.640 0.009 0.000 0.237 316 D C 1.141 177.472 176.300 0.051 0.000 1.148 316 D CA 1.688 55.714 54.000 0.044 0.000 0.656 316 D CB -0.808 40.041 40.800 0.083 0.000 1.050 316 D HN 1.182 nan 8.370 nan 0.000 0.426 317 G N -0.379 108.439 108.800 0.030 0.000 2.179 317 G HA2 -0.368 3.597 3.960 0.009 0.000 0.260 317 G HA3 -0.368 3.597 3.960 0.009 0.000 0.260 317 G C 0.304 175.196 174.900 -0.013 0.000 0.977 317 G CA 0.850 45.956 45.100 0.010 0.000 0.641 317 G HN 0.662 nan 8.290 nan 0.000 0.533 318 K N 0.836 121.226 120.400 -0.016 0.000 2.259 318 K HA 0.666 4.991 4.320 0.009 0.000 0.252 318 K C 0.362 176.814 176.600 -0.248 0.000 0.936 318 K CA -0.014 56.180 56.287 -0.155 0.000 0.810 318 K CB 1.336 33.710 32.500 -0.211 0.000 1.143 318 K HN 0.267 nan 8.250 nan 0.000 0.427 319 T N -0.077 114.279 114.554 -0.331 0.000 2.895 319 T HA 0.505 4.860 4.350 0.009 0.000 0.283 319 T C -0.895 173.560 174.700 -0.408 0.000 1.014 319 T CA -0.521 61.447 62.100 -0.220 0.000 1.037 319 T CB 0.571 69.391 68.868 -0.080 0.000 1.006 319 T HN 0.433 nan 8.240 nan 0.000 0.468 320 Y N -0.009 120.327 120.300 0.060 0.000 2.492 320 Y HA 0.460 5.015 4.550 0.009 0.000 0.346 320 Y C 0.100 176.040 175.900 0.067 0.000 0.997 320 Y CA -1.194 56.945 58.100 0.064 0.000 1.025 320 Y CB 2.279 40.789 38.460 0.084 0.000 1.263 320 Y HN 0.758 nan 8.280 nan 0.000 0.454 321 Q N 2.318 122.247 119.800 0.215 0.000 2.279 321 Q HA 0.480 4.826 4.340 0.009 0.000 0.256 321 Q C -1.117 174.982 176.000 0.164 0.000 0.937 321 Q CA -0.614 55.285 55.803 0.160 0.000 0.933 321 Q CB 1.101 29.904 28.738 0.108 0.000 1.189 321 Q HN 0.647 nan 8.270 nan 0.000 0.417 322 V N 4.845 124.853 119.914 0.157 0.000 2.599 322 V HA 0.030 4.155 4.120 0.009 0.000 0.300 322 V C 0.022 176.171 176.094 0.092 0.000 1.034 322 V CA 0.454 62.824 62.300 0.116 0.000 1.115 322 V CB 0.545 32.432 31.823 0.106 0.000 0.934 322 V HN 0.734 nan 8.190 nan 0.000 0.485 323 K N 6.166 126.606 120.400 0.065 0.000 2.244 323 K HA 0.466 4.791 4.320 0.009 0.000 0.260 323 K C -2.693 173.935 176.600 0.047 0.000 0.951 323 K CA -1.849 54.471 56.287 0.055 0.000 0.826 323 K CB 1.796 34.323 32.500 0.045 0.000 1.108 323 K HN 0.364 nan 8.250 nan 0.000 0.433 324 P HA 0.016 nan 4.420 nan 0.000 0.267 324 P C -0.420 176.905 177.300 0.042 0.000 1.200 324 P CA 0.053 63.187 63.100 0.056 0.000 0.772 324 P CB 0.436 32.168 31.700 0.054 0.000 0.855 325 I N 3.726 124.325 120.570 0.049 0.000 2.308 325 I HA 0.125 4.300 4.170 0.009 0.000 0.293 325 I C 1.998 178.105 176.117 -0.016 0.000 1.078 325 I CA -0.217 61.077 61.300 -0.011 0.000 1.292 325 I CB 0.475 38.428 38.000 -0.078 0.000 1.423 325 I HN 0.430 nan 8.210 nan 0.000 0.493 326 R N 5.004 125.496 120.500 -0.014 0.000 2.189 326 R HA -0.089 4.256 4.340 0.009 0.000 0.218 326 R C 0.725 177.016 176.300 -0.015 0.000 1.074 326 R CA 1.061 57.159 56.100 -0.003 0.000 0.991 326 R CB -0.262 30.039 30.300 0.001 0.000 0.883 326 R HN 0.651 nan 8.270 nan 0.000 0.457 327 N N 1.051 119.725 118.700 -0.043 0.000 2.279 327 N HA 0.111 4.856 4.740 0.009 0.000 0.226 327 N C -0.288 175.169 175.510 -0.089 0.000 1.126 327 N CA -0.117 52.902 53.050 -0.051 0.000 0.846 327 N CB 0.264 38.720 38.487 -0.052 0.000 1.050 327 N HN 0.206 nan 8.380 nan 0.000 0.502 328 L N 0.106 121.264 121.223 -0.108 0.000 2.330 328 L HA 0.488 4.833 4.340 0.009 0.000 0.271 328 L C -0.572 176.307 176.870 0.015 0.000 1.013 328 L CA -0.840 53.912 54.840 -0.147 0.000 0.816 328 L CB 1.485 43.283 42.059 -0.435 0.000 1.287 328 L HN 0.017 nan 8.230 nan 0.000 0.435 329 N N -0.343 118.399 118.700 0.071 0.000 2.396 329 N HA 0.540 5.285 4.740 0.009 0.000 0.275 329 N C -0.454 175.158 175.510 0.169 0.000 1.218 329 N CA -0.639 52.479 53.050 0.112 0.000 0.812 329 N CB 1.786 40.327 38.487 0.091 0.000 1.592 329 N HN 0.666 nan 8.380 nan 0.000 0.480 330 G N -0.761 108.114 108.800 0.125 0.000 2.563 330 G HA2 0.520 4.485 3.960 0.009 0.000 0.283 330 G HA3 0.520 4.485 3.960 0.009 0.000 0.283 330 G C -0.899 174.054 174.900 0.089 0.000 1.309 330 G CA 0.173 45.324 45.100 0.084 0.000 1.022 330 G HN 0.879 nan 8.290 nan 0.000 0.501 331 H N -3.132 115.915 119.070 -0.037 0.000 3.068 331 H HA 0.574 5.136 4.556 0.009 0.000 0.342 331 H C -0.216 175.058 175.328 -0.090 0.000 1.284 331 H CA -0.495 55.447 56.048 -0.178 0.000 1.181 331 H CB 0.542 29.904 29.762 -0.667 0.000 1.898 331 H HN 0.649 nan 8.280 nan 0.000 0.540 332 S N 1.486 117.125 115.700 -0.102 0.000 2.593 332 S HA 0.478 4.953 4.470 0.009 0.000 0.269 332 S C 0.031 174.560 174.600 -0.118 0.000 1.334 332 S CA -0.628 57.315 58.200 -0.428 0.000 1.015 332 S CB 0.432 63.323 63.200 -0.514 0.000 0.912 332 S HN 0.553 nan 8.310 nan 0.000 0.541 333 I N 0.989 121.466 120.570 -0.156 0.000 2.509 333 I HA 0.626 4.801 4.170 0.009 0.000 0.293 333 I C 0.621 176.742 176.117 0.006 0.000 1.020 333 I CA -0.582 60.723 61.300 0.008 0.000 1.088 333 I CB 2.131 40.164 38.000 0.055 0.000 1.267 333 I HN 0.897 nan 8.210 nan 0.000 0.430 334 G N 3.442 112.253 108.800 0.018 0.000 2.816 334 G HA2 0.380 4.345 3.960 0.009 0.000 0.288 334 G HA3 0.380 4.345 3.960 0.009 0.000 0.288 334 G C -1.339 173.584 174.900 0.038 0.000 1.334 334 G CA -0.543 44.563 45.100 0.012 0.000 0.978 334 G HN 0.532 nan 8.290 nan 0.000 0.493 335 Q N -0.464 119.368 119.800 0.053 0.000 2.271 335 Q HA 0.154 4.500 4.340 0.009 0.000 0.273 335 Q C -0.486 175.599 176.000 0.143 0.000 1.051 335 Q CA 0.078 55.891 55.803 0.018 0.000 0.901 335 Q CB -0.079 28.701 28.738 0.070 0.000 1.174 335 Q HN 0.560 nan 8.270 nan 0.000 0.385 336 Y N 1.017 121.362 120.300 0.075 0.000 3.978 336 Y HA -0.322 4.234 4.550 0.009 0.000 0.219 336 Y C 0.027 176.042 175.900 0.192 0.000 1.153 336 Y CA 1.241 59.404 58.100 0.105 0.000 1.718 336 Y CB -1.201 37.345 38.460 0.144 0.000 1.541 336 Y HN 0.610 nan 8.280 nan 0.000 0.640 337 R N 0.523 121.116 120.500 0.156 0.000 2.576 337 R HA 0.398 4.743 4.340 0.009 0.000 0.283 337 R C 0.821 177.142 176.300 0.034 0.000 1.493 337 R CA -0.504 55.606 56.100 0.016 0.000 1.170 337 R CB 0.141 30.229 30.300 -0.354 0.000 1.189 337 R HN 0.221 nan 8.270 nan 0.000 0.542 338 I N 1.520 122.134 120.570 0.074 0.000 2.335 338 I HA -0.158 4.017 4.170 0.009 0.000 0.251 338 I C 0.047 176.198 176.117 0.056 0.000 1.129 338 I CA 1.542 62.886 61.300 0.073 0.000 1.402 338 I CB -0.138 37.855 38.000 -0.012 0.000 1.069 338 I HN 0.512 nan 8.210 nan 0.000 0.424 339 H N 0.436 119.438 119.070 -0.112 0.000 2.792 339 H HA 0.582 5.143 4.556 0.009 0.000 0.298 339 H C 0.393 175.668 175.328 -0.089 0.000 1.042 339 H CA -0.399 55.585 56.048 -0.107 0.000 1.300 339 H CB 1.361 30.999 29.762 -0.208 0.000 1.431 339 H HN 0.167 nan 8.280 nan 0.000 0.496 340 A N 2.539 125.489 122.820 0.217 0.000 2.278 340 A HA 0.358 4.684 4.320 0.009 0.000 0.212 340 A C 1.752 179.386 177.584 0.083 0.000 1.213 340 A CA 0.614 52.669 52.037 0.030 0.000 0.840 340 A CB -0.165 18.809 19.000 -0.044 0.000 0.866 340 A HN 1.015 nan 8.150 nan 0.000 0.489 341 G N -0.980 107.988 108.800 0.280 0.000 2.284 341 G HA2 -0.169 3.797 3.960 0.009 0.000 0.201 341 G HA3 -0.169 3.797 3.960 0.009 0.000 0.201 341 G C 0.176 175.208 174.900 0.221 0.000 0.998 341 G CA -0.013 45.160 45.100 0.122 0.000 0.651 341 G HN 0.447 nan 8.290 nan 0.000 0.489 342 K N 1.912 122.450 120.400 0.231 0.000 2.156 342 K HA 0.564 4.889 4.320 0.009 0.000 0.271 342 K C 0.221 176.977 176.600 0.260 0.000 0.995 342 K CA 0.198 56.616 56.287 0.217 0.000 0.890 342 K CB 1.451 34.080 32.500 0.215 0.000 1.073 342 K HN 0.324 nan 8.250 nan 0.000 0.454 343 T N -1.805 112.881 114.554 0.220 0.000 2.925 343 T HA 0.417 4.772 4.350 0.009 0.000 0.285 343 T C -0.104 174.676 174.700 0.133 0.000 1.021 343 T CA -0.874 61.332 62.100 0.177 0.000 1.042 343 T CB 1.310 70.281 68.868 0.172 0.000 1.037 343 T HN 0.128 nan 8.240 nan 0.000 0.481 344 V N 4.618 124.593 119.914 0.101 0.000 2.294 344 V HA 0.390 4.515 4.120 0.009 0.000 0.272 344 V C -2.023 174.094 176.094 0.039 0.000 1.027 344 V CA -1.922 60.401 62.300 0.039 0.000 0.823 344 V CB 0.722 32.545 31.823 0.000 0.000 1.030 344 V HN 0.825 nan 8.190 nan 0.000 0.457 345 P HA 0.265 nan 4.420 nan 0.000 0.272 345 P C 0.429 177.746 177.300 0.028 0.000 1.230 345 P CA -0.075 63.045 63.100 0.033 0.000 0.788 345 P CB 1.255 32.969 31.700 0.024 0.000 0.949 346 I N -1.008 119.586 120.570 0.039 0.000 4.009 346 I HA 0.357 4.532 4.170 0.009 0.000 0.331 346 I C 0.390 176.528 176.117 0.035 0.000 1.462 346 I CA -0.463 60.861 61.300 0.041 0.000 1.117 346 I CB -0.216 37.826 38.000 0.069 0.000 1.091 346 I HN 0.126 nan 8.210 nan 0.000 0.410 347 I N -1.044 119.542 120.570 0.027 0.000 3.074 347 I HA 0.534 4.709 4.170 0.009 0.000 0.310 347 I C -0.334 175.793 176.117 0.016 0.000 1.153 347 I CA -1.177 60.137 61.300 0.023 0.000 0.993 347 I CB 1.761 39.773 38.000 0.022 0.000 1.237 347 I HN 0.051 nan 8.210 nan 0.000 0.443 348 K N 1.219 121.628 120.400 0.014 0.000 2.230 348 K HA 0.578 4.903 4.320 0.009 0.000 0.253 348 K C 0.682 177.288 176.600 0.010 0.000 1.008 348 K CA 0.215 56.508 56.287 0.010 0.000 0.910 348 K CB 0.532 33.038 32.500 0.009 0.000 0.994 348 K HN 1.319 nan 8.250 nan 0.000 0.495 349 G N 0.072 108.877 108.800 0.008 0.000 2.163 349 G HA2 -0.172 3.794 3.960 0.009 0.000 0.213 349 G HA3 -0.172 3.794 3.960 0.009 0.000 0.213 349 G C 0.374 175.280 174.900 0.010 0.000 0.991 349 G CA -0.217 44.888 45.100 0.008 0.000 0.653 349 G HN 0.999 nan 8.290 nan 0.000 0.518 350 G N -0.526 108.280 108.800 0.011 0.000 2.509 350 G HA2 0.573 4.538 3.960 0.009 0.000 0.269 350 G HA3 0.573 4.538 3.960 0.009 0.000 0.269 350 G C -0.048 174.860 174.900 0.014 0.000 1.416 350 G CA -0.287 44.822 45.100 0.015 0.000 1.052 350 G HN 0.409 nan 8.290 nan 0.000 0.542 351 E N -0.654 119.557 120.200 0.019 0.000 2.343 351 E HA 0.397 4.752 4.350 0.009 0.000 0.269 351 E C 0.521 177.128 176.600 0.012 0.000 1.047 351 E CA -0.250 56.161 56.400 0.018 0.000 0.874 351 E CB 1.554 31.271 29.700 0.028 0.000 1.033 351 E HN 0.396 nan 8.360 nan 0.000 0.409 352 A N 2.764 125.590 122.820 0.009 0.000 2.327 352 A HA 0.040 4.365 4.320 0.009 0.000 0.228 352 A C 0.521 178.109 177.584 0.006 0.000 1.275 352 A CA -0.177 51.862 52.037 0.004 0.000 0.875 352 A CB -0.371 18.630 19.000 0.001 0.000 0.925 352 A HN 0.528 nan 8.150 nan 0.000 0.493 353 T N 1.506 116.070 114.554 0.016 0.000 2.923 353 T HA 0.082 4.437 4.350 0.009 0.000 0.304 353 T C 0.474 175.183 174.700 0.016 0.000 1.044 353 T CA 0.582 62.696 62.100 0.024 0.000 1.141 353 T CB 0.273 69.166 68.868 0.043 0.000 1.023 353 T HN 0.484 nan 8.240 nan 0.000 0.533 354 R N 2.130 122.639 120.500 0.015 0.000 2.486 354 R HA 0.410 4.755 4.340 0.009 0.000 0.286 354 R C 0.474 176.789 176.300 0.024 0.000 0.999 354 R CA -0.699 55.401 56.100 0.000 0.000 0.993 354 R CB 0.857 31.152 30.300 -0.009 0.000 1.084 354 R HN 0.586 nan 8.270 nan 0.000 0.487 355 M N 2.021 121.618 119.600 -0.004 0.000 2.245 355 M HA 0.079 4.565 4.480 0.009 0.000 0.344 355 M C -0.060 176.269 176.300 0.048 0.000 1.170 355 M CA 1.005 56.331 55.300 0.043 0.000 1.135 355 M CB 0.569 33.113 32.600 -0.093 0.000 1.574 355 M HN 0.385 nan 8.290 nan 0.000 0.452 356 E N 0.884 121.150 120.200 0.111 0.000 2.277 356 E HA 0.232 4.587 4.350 0.009 0.000 0.266 356 E C -1.086 175.551 176.600 0.062 0.000 0.901 356 E CA -0.854 55.581 56.400 0.059 0.000 0.782 356 E CB 1.910 31.649 29.700 0.065 0.000 1.228 356 E HN 0.561 nan 8.360 nan 0.000 0.424 357 E N 0.440 120.654 120.200 0.023 0.000 2.465 357 E HA 0.034 4.390 4.350 0.009 0.000 0.260 357 E C 0.577 177.237 176.600 0.101 0.000 0.980 357 E CA 1.143 57.569 56.400 0.043 0.000 0.927 357 E CB 0.130 29.845 29.700 0.024 0.000 0.934 357 E HN 0.742 nan 8.360 nan 0.000 0.459 358 G N 3.555 112.442 108.800 0.145 0.000 2.217 358 G HA2 -0.279 3.687 3.960 0.009 0.000 0.246 358 G HA3 -0.279 3.687 3.960 0.009 0.000 0.246 358 G C 0.005 175.016 174.900 0.186 0.000 0.990 358 G CA 0.284 45.521 45.100 0.227 0.000 0.627 358 G HN 0.615 nan 8.290 nan 0.000 0.522 359 E N -0.260 120.010 120.200 0.117 0.000 2.374 359 E HA 0.541 4.896 4.350 0.009 0.000 0.260 359 E C -0.280 176.313 176.600 -0.011 0.000 1.101 359 E CA -0.303 56.112 56.400 0.024 0.000 0.907 359 E CB 2.013 31.709 29.700 -0.006 0.000 1.014 359 E HN 0.138 nan 8.360 nan 0.000 0.427 360 V N 2.338 122.145 119.914 -0.178 0.000 2.656 360 V HA 0.347 4.472 4.120 0.009 0.000 0.307 360 V C -1.312 174.571 176.094 -0.352 0.000 1.051 360 V CA -0.706 61.481 62.300 -0.188 0.000 0.893 360 V CB 0.949 32.651 31.823 -0.201 0.000 0.999 360 V HN 0.550 nan 8.190 nan 0.000 0.426 361 Y N 1.592 121.817 120.300 -0.124 0.000 2.512 361 Y HA 0.732 5.286 4.550 0.007 0.000 0.348 361 Y C 0.310 176.086 175.900 -0.208 0.000 0.990 361 Y CA -0.752 57.257 58.100 -0.153 0.000 1.033 361 Y CB 2.212 40.600 38.460 -0.121 0.000 1.259 361 Y HN 0.682 nan 8.280 nan 0.000 0.461 362 A N 4.196 126.891 122.820 -0.209 0.000 2.260 362 A HA 0.588 4.913 4.320 0.009 0.000 0.312 362 A C -0.941 176.537 177.584 -0.176 0.000 1.321 362 A CA -0.466 51.411 52.037 -0.266 0.000 0.928 362 A CB -0.257 18.384 19.000 -0.598 0.000 1.158 362 A HN 0.537 nan 8.150 nan 0.000 0.542 363 I N 3.737 124.266 120.570 -0.068 0.000 2.291 363 I HA 0.235 4.411 4.170 0.009 0.000 0.290 363 I C 0.250 176.336 176.117 -0.053 0.000 1.050 363 I CA 0.125 61.397 61.300 -0.046 0.000 1.245 363 I CB 0.161 38.147 38.000 -0.024 0.000 1.405 363 I HN 0.831 nan 8.210 nan 0.000 0.478 364 E N 4.314 124.473 120.200 -0.067 0.000 2.266 364 E HA 0.710 5.065 4.350 0.009 0.000 0.268 364 E C -0.778 175.736 176.600 -0.143 0.000 0.879 364 E CA -0.844 55.473 56.400 -0.139 0.000 0.762 364 E CB 2.512 32.114 29.700 -0.163 0.000 1.199 364 E HN 0.454 nan 8.360 nan 0.000 0.422 365 T N -0.191 114.208 114.554 -0.258 0.000 2.906 365 T HA 0.682 5.037 4.350 0.009 0.000 0.295 365 T C -1.112 173.366 174.700 -0.370 0.000 1.061 365 T CA -0.719 61.285 62.100 -0.160 0.000 1.000 365 T CB 0.728 69.571 68.868 -0.041 0.000 1.103 365 T HN 0.366 nan 8.240 nan 0.000 0.486 366 F N 0.481 120.409 119.950 -0.037 0.000 2.529 366 F HA 0.753 5.285 4.527 0.009 0.000 0.320 366 F C 0.692 176.463 175.800 -0.048 0.000 1.118 366 F CA -0.563 57.400 58.000 -0.062 0.000 0.915 366 F CB 2.683 41.630 39.000 -0.088 0.000 1.161 366 F HN 1.081 nan 8.300 nan 0.000 0.445 367 G N 0.418 109.286 108.800 0.112 0.000 2.519 367 G HA2 0.597 4.562 3.960 0.009 0.000 0.307 367 G HA3 0.597 4.562 3.960 0.009 0.000 0.307 367 G C -1.655 173.265 174.900 0.032 0.000 1.266 367 G CA -0.825 44.309 45.100 0.057 0.000 0.970 367 G HN 0.645 nan 8.290 nan 0.000 0.481 368 S N -1.353 114.353 115.700 0.011 0.000 2.556 368 S HA 0.587 5.062 4.470 0.009 0.000 0.271 368 S C 0.972 175.537 174.600 -0.059 0.000 1.135 368 S CA 0.227 58.411 58.200 -0.028 0.000 0.858 368 S CB 1.632 64.809 63.200 -0.038 0.000 1.114 368 S HN 1.141 nan 8.310 nan 0.000 0.468 369 T N 0.540 115.004 114.554 -0.149 0.000 3.107 369 T HA 0.346 4.701 4.350 0.009 0.000 0.249 369 T C 1.086 175.674 174.700 -0.187 0.000 1.096 369 T CA 0.466 62.366 62.100 -0.334 0.000 1.012 369 T CB -0.117 68.246 68.868 -0.842 0.000 0.977 369 T HN 0.632 nan 8.240 nan 0.000 0.527 370 G N 1.519 110.252 108.800 -0.111 0.000 3.137 370 G HA2 0.311 4.276 3.960 0.009 0.000 0.163 370 G HA3 0.311 4.276 3.960 0.009 0.000 0.163 370 G C 0.848 175.745 174.900 -0.005 0.000 1.602 370 G CA -0.559 44.507 45.100 -0.058 0.000 1.067 370 G HN 0.115 nan 8.290 nan 0.000 0.568 371 K N 0.234 120.629 120.400 -0.008 0.000 2.296 371 K HA 0.103 4.429 4.320 0.009 0.000 0.200 371 K C 1.569 178.169 176.600 0.001 0.000 1.048 371 K CA 0.856 57.146 56.287 0.004 0.000 0.966 371 K CB 0.096 32.597 32.500 0.002 0.000 0.754 371 K HN 0.958 nan 8.250 nan 0.000 0.466 372 G N 1.036 109.829 108.800 -0.012 0.000 2.136 372 G HA2 -0.217 3.749 3.960 0.009 0.000 0.242 372 G HA3 -0.217 3.749 3.960 0.009 0.000 0.242 372 G C -0.107 174.777 174.900 -0.026 0.000 0.989 372 G CA 0.263 45.355 45.100 -0.013 0.000 0.682 372 G HN 0.114 nan 8.290 nan 0.000 0.522 373 V N -0.063 119.832 119.914 -0.033 0.000 2.841 373 V HA 0.768 4.893 4.120 0.009 0.000 0.310 373 V C 0.502 176.564 176.094 -0.053 0.000 1.090 373 V CA -0.460 61.816 62.300 -0.040 0.000 0.930 373 V CB 2.109 33.924 31.823 -0.014 0.000 1.014 373 V HN 1.056 nan 8.190 nan 0.000 0.425 374 V N 0.825 120.679 119.914 -0.099 0.000 2.850 374 V HA 0.774 4.899 4.120 0.009 0.000 0.315 374 V C -0.443 175.610 176.094 -0.068 0.000 1.064 374 V CA -0.403 61.807 62.300 -0.150 0.000 0.979 374 V CB 1.748 33.409 31.823 -0.270 0.000 1.039 374 V HN 1.088 nan 8.190 nan 0.000 0.452 375 H N -0.503 118.502 119.070 -0.109 0.000 2.797 375 H HA 0.587 5.148 4.556 0.009 0.000 0.372 375 H C -1.423 173.849 175.328 -0.093 0.000 1.168 375 H CA -0.906 55.087 56.048 -0.091 0.000 1.163 375 H CB 1.754 31.472 29.762 -0.073 0.000 1.778 375 H HN 0.635 nan 8.280 nan 0.000 0.551 376 D N 1.087 121.483 120.400 -0.005 0.000 2.424 376 D HA 0.256 4.901 4.640 0.009 0.000 0.244 376 D C -0.308 176.002 176.300 0.016 0.000 1.134 376 D CA 0.938 54.908 54.000 -0.049 0.000 0.881 376 D CB 0.836 41.622 40.800 -0.023 0.000 1.191 376 D HN 0.521 nan 8.370 nan 0.000 0.445 377 D N 0.720 121.085 120.400 -0.059 0.000 2.706 377 D HA 0.408 5.054 4.640 0.009 0.000 0.225 377 D C -0.227 176.059 176.300 -0.023 0.000 1.241 377 D CA -0.328 53.665 54.000 -0.012 0.000 0.784 377 D CB 0.958 41.724 40.800 -0.057 0.000 1.521 377 D HN 0.373 nan 8.370 nan 0.000 0.461 378 M N -0.501 119.101 119.600 0.005 0.000 7.319 378 M HA -0.201 4.284 4.480 0.009 0.000 0.115 378 M C -0.213 176.110 176.300 0.037 0.000 0.480 378 M CA 0.444 55.754 55.300 0.016 0.000 1.311 378 M CB -0.706 31.898 32.600 0.005 0.000 0.421 378 M HN 0.527 nan 8.290 nan 0.000 0.504 379 E N 0.247 120.486 120.200 0.066 0.000 2.390 379 E HA 0.298 4.654 4.350 0.009 0.000 0.261 379 E C -0.846 175.799 176.600 0.075 0.000 1.076 379 E CA -0.452 55.994 56.400 0.077 0.000 0.905 379 E CB 1.247 31.007 29.700 0.099 0.000 0.984 379 E HN 0.501 nan 8.360 nan 0.000 0.427 380 C N 3.007 122.343 119.300 0.060 0.000 2.463 380 C HA 0.324 4.790 4.460 0.009 0.000 0.380 380 C C 1.404 176.427 174.990 0.055 0.000 1.264 380 C CA 0.291 59.305 59.018 -0.007 0.000 2.161 380 C CB -0.099 27.582 27.740 -0.097 0.000 2.515 380 C HN 0.803 nan 8.230 nan 0.000 0.565 381 S N 2.120 117.826 115.700 0.009 0.000 2.619 381 S HA 0.225 4.700 4.470 0.009 0.000 0.238 381 S C -0.067 174.504 174.600 -0.049 0.000 1.068 381 S CA -0.014 58.231 58.200 0.075 0.000 0.926 381 S CB -0.221 62.996 63.200 0.029 0.000 0.864 381 S HN 0.859 nan 8.310 nan 0.000 0.493 382 H N 0.629 119.435 119.070 -0.441 0.000 2.467 382 H HA 0.717 5.278 4.556 0.008 0.000 0.326 382 H C -1.389 173.461 175.328 -0.798 0.000 1.094 382 H CA -0.392 55.343 56.048 -0.521 0.000 1.253 382 H CB 0.601 30.080 29.762 -0.471 0.000 1.439 382 H HN 0.281 nan 8.280 nan 0.000 0.479 383 Y N 1.291 121.295 120.300 -0.492 0.000 2.581 383 Y HA 0.484 5.039 4.550 0.009 0.000 0.345 383 Y C -0.346 175.147 175.900 -0.679 0.000 1.036 383 Y CA -1.001 56.771 58.100 -0.547 0.000 1.042 383 Y CB 2.117 40.071 38.460 -0.844 0.000 1.289 383 Y HN 0.474 nan 8.280 nan 0.000 0.471 384 M N 2.142 121.715 119.600 -0.045 0.000 2.365 384 M HA 0.330 4.815 4.480 0.009 0.000 0.288 384 M C -1.651 174.801 176.300 0.253 0.000 1.152 384 M CA -0.701 54.640 55.300 0.067 0.000 0.948 384 M CB 1.866 34.461 32.600 -0.008 0.000 1.729 384 M HN 0.712 nan 8.290 nan 0.000 0.487 385 K N 2.847 123.443 120.400 0.327 0.000 2.489 385 K HA 0.015 4.340 4.320 0.009 0.000 0.278 385 K C -0.211 176.516 176.600 0.212 0.000 1.000 385 K CA 0.089 56.527 56.287 0.253 0.000 1.012 385 K CB 0.433 33.069 32.500 0.226 0.000 0.903 385 K HN 0.702 nan 8.250 nan 0.000 0.485 386 N N 4.234 123.035 118.700 0.169 0.000 2.468 386 N HA -0.089 4.656 4.740 0.009 0.000 0.265 386 N C 0.516 176.131 175.510 0.176 0.000 1.199 386 N CA 0.324 53.473 53.050 0.164 0.000 0.928 386 N CB 0.295 38.848 38.487 0.110 0.000 1.059 386 N HN 0.577 nan 8.380 nan 0.000 0.467 387 F N 3.151 123.142 119.950 0.070 0.000 2.216 387 F HA -0.094 4.439 4.527 0.009 0.000 0.300 387 F C 1.442 177.273 175.800 0.052 0.000 1.085 387 F CA 1.358 59.398 58.000 0.066 0.000 1.326 387 F CB 0.386 39.424 39.000 0.063 0.000 1.027 387 F HN 0.532 nan 8.300 nan 0.000 0.497 388 D N -0.288 120.238 120.400 0.211 0.000 2.350 388 D HA 0.063 4.708 4.640 0.009 0.000 0.213 388 D C 0.390 176.720 176.300 0.049 0.000 1.031 388 D CA 0.344 54.422 54.000 0.130 0.000 0.861 388 D CB 0.118 41.001 40.800 0.139 0.000 0.926 388 D HN -0.025 nan 8.370 nan 0.000 0.520 389 V N 1.192 121.128 119.914 0.036 0.000 2.614 389 V HA 0.387 4.513 4.120 0.009 0.000 0.291 389 V C 1.281 177.371 176.094 -0.007 0.000 1.049 389 V CA -0.265 62.045 62.300 0.017 0.000 1.038 389 V CB 1.324 33.162 31.823 0.024 0.000 0.980 389 V HN 0.035 nan 8.190 nan 0.000 0.481 390 G N 2.164 110.965 108.800 0.001 0.000 2.543 390 G HA2 0.300 4.265 3.960 0.009 0.000 0.267 390 G HA3 0.300 4.265 3.960 0.009 0.000 0.267 390 G C -0.351 174.568 174.900 0.031 0.000 1.406 390 G CA -0.629 44.478 45.100 0.012 0.000 1.048 390 G HN 0.865 nan 8.290 nan 0.000 0.548 391 H N -1.383 117.669 119.070 -0.030 0.000 3.034 391 H HA 0.316 4.877 4.556 0.008 0.000 0.324 391 H C -0.509 174.812 175.328 -0.012 0.000 1.015 391 H CA 0.324 56.358 56.048 -0.024 0.000 1.429 391 H CB 0.429 30.176 29.762 -0.026 0.000 1.429 391 H HN 0.109 nan 8.280 nan 0.000 0.585 392 V N 8.421 127.970 119.914 -0.608 0.000 2.443 392 V HA 0.272 4.397 4.120 0.009 0.000 0.293 392 V C -2.146 173.597 176.094 -0.585 0.000 1.021 392 V CA -1.761 60.265 62.300 -0.457 0.000 0.848 392 V CB 1.368 33.073 31.823 -0.197 0.000 0.998 392 V HN 0.852 nan 8.190 nan 0.000 0.424 393 P HA 0.408 nan 4.420 nan 0.000 0.271 393 P C -0.744 176.492 177.300 -0.106 0.000 1.226 393 P CA 0.182 63.161 63.100 -0.201 0.000 0.765 393 P CB 0.510 32.185 31.700 -0.041 0.000 0.835 394 I N 3.636 124.170 120.570 -0.059 0.000 2.498 394 I HA 0.337 4.512 4.170 0.009 0.000 0.290 394 I C 1.149 177.266 176.117 -0.001 0.000 1.032 394 I CA -0.749 60.534 61.300 -0.028 0.000 1.073 394 I CB 2.657 40.642 38.000 -0.025 0.000 1.251 394 I HN 0.252 nan 8.210 nan 0.000 0.426 395 R N 3.858 124.359 120.500 0.003 0.000 2.175 395 R HA 0.313 4.658 4.340 0.009 0.000 0.202 395 R C 0.099 176.407 176.300 0.014 0.000 1.018 395 R CA -0.039 56.068 56.100 0.011 0.000 1.029 395 R CB 0.096 30.401 30.300 0.008 0.000 0.959 395 R HN 0.431 nan 8.270 nan 0.000 0.480 396 L N 3.674 124.905 121.223 0.013 0.000 2.628 396 L HA -0.018 4.327 4.340 0.009 0.000 0.274 396 L C -1.497 175.390 176.870 0.028 0.000 1.209 396 L CA -0.997 53.854 54.840 0.018 0.000 0.930 396 L CB 0.274 42.344 42.059 0.018 0.000 1.183 396 L HN -0.052 nan 8.230 nan 0.000 0.492 397 P HA -0.081 nan 4.420 nan 0.000 0.216 397 P C 1.313 178.651 177.300 0.063 0.000 1.153 397 P CA 1.296 64.418 63.100 0.036 0.000 0.844 397 P CB 0.146 31.856 31.700 0.017 0.000 0.787 398 R N -0.859 119.675 120.500 0.058 0.000 2.115 398 R HA -0.000 4.345 4.340 0.009 0.000 0.226 398 R C 2.237 178.603 176.300 0.109 0.000 1.100 398 R CA 1.568 57.723 56.100 0.092 0.000 0.980 398 R CB -1.104 29.237 30.300 0.070 0.000 0.875 398 R HN 0.193 nan 8.270 nan 0.000 0.445 399 T N 1.162 115.759 114.554 0.071 0.000 2.777 399 T HA -0.141 4.214 4.350 0.009 0.000 0.266 399 T C 1.701 176.428 174.700 0.045 0.000 1.040 399 T CA 1.172 63.305 62.100 0.055 0.000 1.141 399 T CB -0.025 68.865 68.868 0.037 0.000 0.868 399 T HN 0.264 nan 8.240 nan 0.000 0.444 400 K N 0.468 120.898 120.400 0.050 0.000 2.026 400 K HA -0.208 4.117 4.320 0.009 0.000 0.208 400 K C 2.306 178.940 176.600 0.056 0.000 1.048 400 K CA 1.323 57.636 56.287 0.042 0.000 0.929 400 K CB -0.308 32.220 32.500 0.048 0.000 0.713 400 K HN 0.492 nan 8.250 nan 0.000 0.439 401 H N 0.472 119.543 119.070 0.000 0.000 2.321 401 H HA -0.155 4.406 4.556 0.009 0.000 0.300 401 H C 2.209 177.526 175.328 -0.017 0.000 1.087 401 H CA 1.700 57.744 56.048 -0.007 0.000 1.319 401 H CB 0.056 29.819 29.762 0.001 0.000 1.379 401 H HN 0.231 nan 8.280 nan 0.000 0.501 402 L N 0.935 122.111 121.223 -0.079 0.000 2.046 402 L HA -0.150 4.196 4.340 0.009 0.000 0.208 402 L C 2.575 179.349 176.870 -0.159 0.000 1.077 402 L CA 1.244 55.995 54.840 -0.148 0.000 0.747 402 L CB -0.932 41.121 42.059 -0.009 0.000 0.896 402 L HN 0.286 nan 8.230 nan 0.000 0.432 403 L N 0.018 121.191 121.223 -0.082 0.000 2.042 403 L HA -0.229 4.117 4.340 0.009 0.000 0.210 403 L C 2.228 179.036 176.870 -0.103 0.000 1.076 403 L CA 1.741 56.542 54.840 -0.065 0.000 0.749 403 L CB -1.121 40.922 42.059 -0.026 0.000 0.893 403 L HN 0.380 nan 8.230 nan 0.000 0.432 404 N N -0.588 118.036 118.700 -0.126 0.000 2.120 404 N HA -0.155 4.590 4.740 0.009 0.000 0.188 404 N C 1.937 177.315 175.510 -0.220 0.000 1.024 404 N CA 1.690 54.654 53.050 -0.143 0.000 0.852 404 N CB -0.636 37.785 38.487 -0.111 0.000 1.003 404 N HN 0.275 nan 8.380 nan 0.000 0.424 405 V N 1.725 121.437 119.914 -0.336 0.000 2.282 405 V HA -0.210 3.916 4.120 0.009 0.000 0.249 405 V C 2.226 178.118 176.094 -0.336 0.000 1.057 405 V CA 1.340 63.427 62.300 -0.356 0.000 1.032 405 V CB -0.435 31.145 31.823 -0.406 0.000 0.645 405 V HN 0.241 nan 8.190 nan 0.000 0.447 406 I N 0.183 120.596 120.570 -0.261 0.000 2.315 406 I HA -0.189 3.987 4.170 0.009 0.000 0.248 406 I C 2.324 178.360 176.117 -0.135 0.000 1.117 406 I CA 1.282 62.467 61.300 -0.192 0.000 1.404 406 I CB -0.474 37.427 38.000 -0.165 0.000 1.071 406 I HN 0.342 nan 8.210 nan 0.000 0.419 407 N N 0.770 119.398 118.700 -0.120 0.000 2.188 407 N HA -0.158 4.587 4.740 0.009 0.000 0.184 407 N C 1.729 177.155 175.510 -0.141 0.000 1.018 407 N CA 1.242 54.238 53.050 -0.091 0.000 0.858 407 N CB -0.173 38.274 38.487 -0.068 0.000 0.989 407 N HN 0.457 nan 8.380 nan 0.000 0.426 408 E N 0.229 120.315 120.200 -0.191 0.000 2.072 408 E HA 0.017 4.372 4.350 0.009 0.000 0.190 408 E C 1.263 177.696 176.600 -0.279 0.000 0.982 408 E CA 0.668 56.945 56.400 -0.204 0.000 0.803 408 E CB 0.074 29.653 29.700 -0.201 0.000 0.755 408 E HN 0.378 nan 8.360 nan 0.000 0.453 409 N N -0.781 117.636 118.700 -0.472 0.000 2.432 409 N HA 0.027 4.772 4.740 0.009 0.000 0.174 409 N C 0.981 176.058 175.510 -0.721 0.000 1.037 409 N CA 0.743 53.352 53.050 -0.735 0.000 0.892 409 N CB 0.382 38.149 38.487 -1.200 0.000 1.049 409 N HN 0.097 nan 8.380 nan 0.000 0.442 410 F N 0.085 120.011 119.950 -0.039 0.000 2.747 410 F HA 0.344 4.876 4.527 0.008 0.000 0.305 410 F C 1.893 177.728 175.800 0.058 0.000 1.065 410 F CA 0.165 58.204 58.000 0.064 0.000 1.230 410 F CB -0.545 38.531 39.000 0.125 0.000 1.027 410 F HN -0.039 nan 8.300 nan 0.000 0.607 411 G N 1.478 110.341 108.800 0.104 0.000 2.665 411 G HA2 -0.440 3.525 3.960 0.009 0.000 0.326 411 G HA3 -0.440 3.525 3.960 0.009 0.000 0.326 411 G C 1.194 176.179 174.900 0.142 0.000 1.231 411 G CA 1.652 46.777 45.100 0.042 0.000 0.992 411 G HN 0.480 nan 8.290 nan 0.000 0.549 412 T N -0.341 114.298 114.554 0.141 0.000 3.122 412 T HA 0.604 4.959 4.350 0.009 0.000 0.250 412 T C 1.124 176.010 174.700 0.309 0.000 1.067 412 T CA 0.410 62.652 62.100 0.236 0.000 0.966 412 T CB -0.040 68.989 68.868 0.269 0.000 1.002 412 T HN 0.517 nan 8.240 nan 0.000 0.542 413 L N 1.826 123.245 121.223 0.327 0.000 2.417 413 L HA 0.613 4.958 4.340 0.009 0.000 0.268 413 L C 0.983 178.049 176.870 0.327 0.000 1.158 413 L CA -1.045 53.991 54.840 0.328 0.000 0.819 413 L CB 0.402 42.673 42.059 0.353 0.000 1.112 413 L HN 0.215 nan 8.230 nan 0.000 0.458 414 A N 2.496 125.440 122.820 0.207 0.000 2.366 414 A HA 0.592 4.917 4.320 0.009 0.000 0.249 414 A C -0.576 177.011 177.584 0.005 0.000 1.084 414 A CA -0.052 51.990 52.037 0.009 0.000 0.794 414 A CB 0.181 19.103 19.000 -0.131 0.000 1.034 414 A HN 0.577 nan 8.150 nan 0.000 0.491 415 F N -0.719 119.031 119.950 -0.334 0.000 2.692 415 F HA 0.719 5.251 4.527 0.008 0.000 0.320 415 F C -0.198 175.262 175.800 -0.566 0.000 1.123 415 F CA -1.317 56.306 58.000 -0.629 0.000 0.961 415 F CB 0.476 38.681 39.000 -1.325 0.000 1.383 415 F HN 0.845 nan 8.300 nan 0.000 0.483 416 C N -0.268 118.736 119.300 -0.494 0.000 3.108 416 C HA 0.645 5.110 4.460 0.009 0.000 0.321 416 C C 1.275 176.256 174.990 -0.015 0.000 1.357 416 C CA -0.848 57.955 59.018 -0.358 0.000 1.562 416 C CB 1.845 29.153 27.740 -0.721 0.000 2.003 416 C HN 1.054 nan 8.230 nan 0.000 0.460 417 R N -0.070 120.469 120.500 0.065 0.000 2.115 417 R HA 0.003 4.348 4.340 0.009 0.000 0.230 417 R C 2.406 178.792 176.300 0.144 0.000 1.111 417 R CA 1.401 57.588 56.100 0.146 0.000 0.976 417 R CB -0.215 30.244 30.300 0.265 0.000 0.870 417 R HN 0.683 nan 8.270 nan 0.000 0.445 418 R N -0.520 120.036 120.500 0.094 0.000 2.127 418 R HA -0.158 4.187 4.340 0.009 0.000 0.238 418 R C 1.466 177.974 176.300 0.348 0.000 1.134 418 R CA 1.204 57.409 56.100 0.175 0.000 0.975 418 R CB -0.092 30.286 30.300 0.130 0.000 0.865 418 R HN 0.293 nan 8.270 nan 0.000 0.447 419 W N 0.485 121.824 121.300 0.065 0.000 2.584 419 W HA 0.056 4.721 4.660 0.008 0.000 0.264 419 W C 1.715 178.308 176.519 0.122 0.000 1.264 419 W CA 0.280 57.696 57.345 0.117 0.000 1.306 419 W CB -0.547 28.998 29.460 0.141 0.000 1.110 419 W HN 0.062 nan 8.180 nan 0.000 0.606 420 L N -0.208 121.145 121.223 0.215 0.000 2.109 420 L HA -0.159 4.186 4.340 0.009 0.000 0.207 420 L C 2.076 178.950 176.870 0.007 0.000 1.086 420 L CA 1.131 55.948 54.840 -0.039 0.000 0.760 420 L CB -0.726 41.019 42.059 -0.524 0.000 0.910 420 L HN -0.182 nan 8.230 nan 0.000 0.437 421 D N 0.109 120.574 120.400 0.108 0.000 2.117 421 D HA -0.213 4.432 4.640 0.009 0.000 0.197 421 D C 2.173 178.552 176.300 0.131 0.000 0.987 421 D CA 1.069 55.174 54.000 0.175 0.000 0.829 421 D CB -0.193 40.728 40.800 0.202 0.000 0.961 421 D HN 0.202 nan 8.370 nan 0.000 0.460 422 R N 0.462 121.043 120.500 0.135 0.000 2.152 422 R HA -0.037 4.309 4.340 0.009 0.000 0.232 422 R C 1.888 178.219 176.300 0.051 0.000 1.117 422 R CA 0.625 56.781 56.100 0.092 0.000 0.981 422 R CB -0.136 30.222 30.300 0.097 0.000 0.870 422 R HN 0.190 nan 8.270 nan 0.000 0.451 423 L N -0.481 120.771 121.223 0.049 0.000 2.591 423 L HA 0.213 4.558 4.340 0.009 0.000 0.228 423 L C 1.102 177.989 176.870 0.028 0.000 1.133 423 L CA 0.505 55.351 54.840 0.010 0.000 0.880 423 L CB 0.420 42.463 42.059 -0.025 0.000 1.033 423 L HN 0.566 nan 8.230 nan 0.000 0.450 424 G N -0.560 108.274 108.800 0.056 0.000 2.157 424 G HA2 -0.206 3.759 3.960 0.009 0.000 0.248 424 G HA3 -0.206 3.759 3.960 0.009 0.000 0.248 424 G C 0.105 175.066 174.900 0.101 0.000 0.979 424 G CA -0.347 44.794 45.100 0.069 0.000 0.650 424 G HN 0.285 nan 8.290 nan 0.000 0.529 425 E N 0.927 121.197 120.200 0.116 0.000 2.373 425 E HA 0.549 4.904 4.350 0.009 0.000 0.267 425 E C 0.596 177.386 176.600 0.317 0.000 1.032 425 E CA 0.762 57.273 56.400 0.184 0.000 0.889 425 E CB 1.536 31.287 29.700 0.084 0.000 0.984 425 E HN 0.870 nan 8.360 nan 0.000 0.425 426 S N 0.443 116.329 115.700 0.312 0.000 2.638 426 S HA 0.470 4.945 4.470 0.009 0.000 0.274 426 S C -0.751 173.928 174.600 0.133 0.000 1.157 426 S CA -1.138 57.204 58.200 0.236 0.000 0.826 426 S CB 1.471 64.737 63.200 0.111 0.000 1.139 426 S HN 0.454 nan 8.310 nan 0.000 0.474 427 K N 0.168 120.535 120.400 -0.053 0.000 3.244 427 K HA -0.215 4.110 4.320 0.009 0.000 0.270 427 K C -0.339 176.251 176.600 -0.016 0.000 1.016 427 K CA 1.254 57.496 56.287 -0.074 0.000 0.754 427 K CB -2.325 30.172 32.500 -0.006 0.000 1.326 427 K HN 0.839 nan 8.250 nan 0.000 0.465 428 Y N -3.426 116.895 120.300 0.034 0.000 2.500 428 Y HA 0.350 4.906 4.550 0.009 0.000 0.246 428 Y C 1.167 177.073 175.900 0.011 0.000 1.146 428 Y CA -0.656 57.463 58.100 0.031 0.000 1.230 428 Y CB 0.034 38.517 38.460 0.038 0.000 1.214 428 Y HN 0.087 nan 8.280 nan 0.000 0.526 429 L N -0.300 120.813 121.223 -0.183 0.000 2.156 429 L HA -0.060 4.285 4.340 0.009 0.000 0.208 429 L C 2.343 179.221 176.870 0.012 0.000 1.095 429 L CA 1.143 55.945 54.840 -0.063 0.000 0.770 429 L CB -0.202 41.776 42.059 -0.136 0.000 0.914 429 L HN 0.344 nan 8.230 nan 0.000 0.439 430 M N 0.028 119.629 119.600 0.002 0.000 2.200 430 M HA -0.025 4.460 4.480 0.009 0.000 0.265 430 M C 2.266 178.592 176.300 0.044 0.000 1.066 430 M CA 1.754 57.068 55.300 0.022 0.000 1.127 430 M CB -0.391 32.216 32.600 0.011 0.000 1.379 430 M HN 0.147 nan 8.290 nan 0.000 0.420 431 A N -0.173 122.686 122.820 0.065 0.000 1.933 431 A HA -0.127 4.198 4.320 0.009 0.000 0.218 431 A C 2.089 179.716 177.584 0.071 0.000 1.175 431 A CA 1.660 53.741 52.037 0.074 0.000 0.628 431 A CB -1.076 17.985 19.000 0.102 0.000 0.814 431 A HN 0.527 nan 8.150 nan 0.000 0.444 432 L N -0.047 121.227 121.223 0.086 0.000 2.056 432 L HA -0.104 4.241 4.340 0.009 0.000 0.207 432 L C 2.287 179.181 176.870 0.040 0.000 1.078 432 L CA 2.519 57.384 54.840 0.042 0.000 0.749 432 L CB -0.619 41.434 42.059 -0.010 0.000 0.901 432 L HN 0.465 nan 8.230 nan 0.000 0.433 433 K N -0.740 119.690 120.400 0.051 0.000 2.063 433 K HA -0.222 4.103 4.320 0.009 0.000 0.208 433 K C 1.922 178.553 176.600 0.052 0.000 1.048 433 K CA 1.670 57.993 56.287 0.060 0.000 0.928 433 K CB -0.081 32.450 32.500 0.050 0.000 0.713 433 K HN 0.375 nan 8.250 nan 0.000 0.442 434 N N 1.038 119.765 118.700 0.044 0.000 2.069 434 N HA -0.176 4.569 4.740 0.009 0.000 0.191 434 N C 1.806 177.340 175.510 0.040 0.000 1.031 434 N CA 1.255 54.327 53.050 0.037 0.000 0.852 434 N CB -0.332 38.175 38.487 0.033 0.000 1.018 434 N HN 0.221 nan 8.380 nan 0.000 0.423 435 L N -0.153 121.100 121.223 0.050 0.000 2.191 435 L HA -0.137 4.208 4.340 0.009 0.000 0.212 435 L C 2.240 179.152 176.870 0.070 0.000 1.103 435 L CA 0.624 55.499 54.840 0.058 0.000 0.769 435 L CB -0.374 41.730 42.059 0.076 0.000 0.908 435 L HN 0.230 nan 8.230 nan 0.000 0.438 436 C N -0.331 119.016 119.300 0.079 0.000 2.466 436 C HA -0.100 4.365 4.460 0.009 0.000 0.278 436 C C 2.366 177.383 174.990 0.046 0.000 1.288 436 C CA 0.332 59.398 59.018 0.080 0.000 1.722 436 C CB -0.596 27.211 27.740 0.111 0.000 2.017 436 C HN 0.525 nan 8.230 nan 0.000 0.488 437 D N 0.902 121.325 120.400 0.039 0.000 2.224 437 D HA -0.024 4.621 4.640 0.009 0.000 0.205 437 D C 1.877 178.188 176.300 0.018 0.000 0.965 437 D CA 0.848 54.862 54.000 0.024 0.000 0.852 437 D CB -0.330 40.483 40.800 0.022 0.000 0.947 437 D HN 0.450 nan 8.370 nan 0.000 0.494 438 L N -0.363 120.872 121.223 0.021 0.000 2.465 438 L HA 0.073 4.418 4.340 0.009 0.000 0.224 438 L C 1.643 178.522 176.870 0.015 0.000 1.145 438 L CA 0.580 55.428 54.840 0.014 0.000 0.834 438 L CB -0.218 41.847 42.059 0.011 0.000 0.944 438 L HN 0.126 nan 8.230 nan 0.000 0.451 439 G N 0.007 108.820 108.800 0.022 0.000 2.162 439 G HA2 -0.321 3.644 3.960 0.009 0.000 0.260 439 G HA3 -0.321 3.644 3.960 0.009 0.000 0.260 439 G C 0.832 175.754 174.900 0.037 0.000 0.976 439 G CA 0.597 45.711 45.100 0.023 0.000 0.655 439 G HN 0.388 nan 8.290 nan 0.000 0.533 440 I N -0.461 120.135 120.570 0.044 0.000 2.286 440 I HA 0.049 4.224 4.170 0.009 0.000 0.245 440 I C 1.138 177.313 176.117 0.097 0.000 1.104 440 I CA 1.026 62.360 61.300 0.056 0.000 1.397 440 I CB -0.051 37.975 38.000 0.043 0.000 1.072 440 I HN 0.100 nan 8.210 nan 0.000 0.417 441 V N 0.968 120.953 119.914 0.117 0.000 2.715 441 V HA 0.309 4.434 4.120 0.009 0.000 0.310 441 V C -0.948 175.224 176.094 0.129 0.000 1.054 441 V CA -0.847 61.556 62.300 0.171 0.000 0.928 441 V CB 2.008 33.975 31.823 0.239 0.000 1.007 441 V HN 0.040 nan 8.190 nan 0.000 0.437 442 D N 4.418 124.891 120.400 0.122 0.000 2.256 442 D HA 0.448 5.093 4.640 0.009 0.000 0.246 442 D C -2.667 173.585 176.300 -0.080 0.000 1.042 442 D CA -1.285 52.696 54.000 -0.032 0.000 0.841 442 D CB 2.444 43.167 40.800 -0.128 0.000 1.223 442 D HN 0.294 nan 8.370 nan 0.000 0.470 443 P HA 0.241 nan 4.420 nan 0.000 0.284 443 P C -1.094 175.848 177.300 -0.597 0.000 1.253 443 P CA -0.417 62.458 63.100 -0.375 0.000 0.800 443 P CB 0.604 32.173 31.700 -0.218 0.000 0.961 444 Y N 2.967 123.012 120.300 -0.425 0.000 2.787 444 Y HA 0.290 4.846 4.550 0.009 0.000 0.352 444 Y C -1.892 173.830 175.900 -0.296 0.000 1.027 444 Y CA -2.244 55.665 58.100 -0.319 0.000 1.219 444 Y CB 1.168 39.352 38.460 -0.460 0.000 1.110 444 Y HN 0.289 nan 8.280 nan 0.000 0.614 445 P HA 0.158 nan 4.420 nan 0.000 0.272 445 P C -2.676 174.590 177.300 -0.057 0.000 1.240 445 P CA -1.727 61.313 63.100 -0.099 0.000 0.791 445 P CB 0.547 32.194 31.700 -0.088 0.000 0.978 446 P HA 0.137 nan 4.420 nan 0.000 0.267 446 P C -0.634 176.577 177.300 -0.148 0.000 1.200 446 P CA 0.585 63.647 63.100 -0.064 0.000 0.772 446 P CB 0.248 31.944 31.700 -0.006 0.000 0.855 447 L N 2.955 124.044 121.223 -0.224 0.000 2.342 447 L HA 0.448 4.794 4.340 0.009 0.000 0.276 447 L C -0.668 175.989 176.870 -0.355 0.000 0.997 447 L CA -0.465 54.189 54.840 -0.310 0.000 0.838 447 L CB 1.118 42.956 42.059 -0.368 0.000 1.224 447 L HN 0.379 nan 8.230 nan 0.000 0.416 448 C N 0.835 119.852 119.300 -0.471 0.000 2.634 448 C HA 0.480 4.945 4.460 0.009 0.000 0.313 448 C C 0.228 174.958 174.990 -0.433 0.000 1.198 448 C CA -0.893 57.865 59.018 -0.434 0.000 1.605 448 C CB 2.000 29.474 27.740 -0.442 0.000 2.196 448 C HN 0.673 nan 8.230 nan 0.000 0.486 449 D N 0.535 120.799 120.400 -0.226 0.000 2.440 449 D HA 0.379 5.024 4.640 0.009 0.000 0.269 449 D C 0.195 176.491 176.300 -0.006 0.000 1.249 449 D CA -0.355 53.587 54.000 -0.096 0.000 1.055 449 D CB 0.663 41.403 40.800 -0.100 0.000 1.104 449 D HN 0.636 nan 8.370 nan 0.000 0.561 450 I N -1.515 119.066 120.570 0.019 0.000 2.836 450 I HA 0.141 4.316 4.170 0.009 0.000 0.285 450 I C 0.649 176.744 176.117 -0.037 0.000 1.174 450 I CA -0.709 60.607 61.300 0.027 0.000 1.405 450 I CB 0.394 38.391 38.000 -0.005 0.000 1.385 450 I HN 0.170 nan 8.210 nan 0.000 0.594 451 K N 3.719 124.104 120.400 -0.025 0.000 2.489 451 K HA 0.141 4.466 4.320 0.009 0.000 0.278 451 K C 0.984 177.526 176.600 -0.096 0.000 1.000 451 K CA 0.955 57.208 56.287 -0.056 0.000 1.012 451 K CB 0.104 32.584 32.500 -0.032 0.000 0.903 451 K HN 1.113 nan 8.250 nan 0.000 0.485 452 G N 2.113 110.824 108.800 -0.148 0.000 2.199 452 G HA2 -0.315 3.650 3.960 0.009 0.000 0.254 452 G HA3 -0.315 3.650 3.960 0.009 0.000 0.254 452 G C 0.023 174.640 174.900 -0.471 0.000 0.982 452 G CA 0.426 45.392 45.100 -0.225 0.000 0.632 452 G HN 0.951 nan 8.290 nan 0.000 0.529 453 S N -0.348 115.105 115.700 -0.411 0.000 2.652 453 S HA 0.745 5.220 4.470 0.009 0.000 0.270 453 S C -0.434 173.765 174.600 -0.669 0.000 1.243 453 S CA -0.571 57.325 58.200 -0.507 0.000 0.999 453 S CB 1.416 64.463 63.200 -0.255 0.000 0.973 453 S HN 0.508 nan 8.310 nan 0.000 0.544 454 Y N 0.409 120.625 120.300 -0.140 0.000 2.341 454 Y HA 0.566 5.121 4.550 0.008 0.000 0.338 454 Y C 0.750 176.558 175.900 -0.153 0.000 0.965 454 Y CA -0.709 57.305 58.100 -0.145 0.000 1.108 454 Y CB 1.936 40.335 38.460 -0.102 0.000 1.180 454 Y HN 0.947 nan 8.280 nan 0.000 0.458 455 T N -0.195 114.349 114.554 -0.016 0.000 2.908 455 T HA 0.985 5.341 4.350 0.009 0.000 0.290 455 T C -0.653 174.006 174.700 -0.069 0.000 1.034 455 T CA -0.835 61.244 62.100 -0.035 0.000 1.010 455 T CB 2.040 70.883 68.868 -0.041 0.000 1.068 455 T HN 0.858 nan 8.240 nan 0.000 0.481 456 A N 1.446 124.236 122.820 -0.050 0.000 2.539 456 A HA 0.825 5.151 4.320 0.009 0.000 0.296 456 A C -1.029 176.457 177.584 -0.164 0.000 1.073 456 A CA -0.879 51.076 52.037 -0.137 0.000 0.700 456 A CB 2.121 21.059 19.000 -0.103 0.000 1.296 456 A HN 1.004 nan 8.150 nan 0.000 0.405 457 Q N 0.552 120.112 119.800 -0.399 0.000 2.345 457 Q HA 0.730 5.076 4.340 0.009 0.000 0.275 457 Q C -2.248 173.257 176.000 -0.824 0.000 1.063 457 Q CA -0.434 55.007 55.803 -0.604 0.000 0.819 457 Q CB 1.773 30.095 28.738 -0.694 0.000 1.356 457 Q HN 0.637 nan 8.270 nan 0.000 0.418 458 F N 0.951 120.662 119.950 -0.399 0.000 2.591 458 F HA 0.504 5.036 4.527 0.008 0.000 0.309 458 F C -0.452 175.173 175.800 -0.292 0.000 1.098 458 F CA -0.539 57.271 58.000 -0.315 0.000 0.937 458 F CB 2.449 41.304 39.000 -0.241 0.000 1.250 458 F HN 0.571 nan 8.300 nan 0.000 0.447 459 E N 1.890 122.041 120.200 -0.081 0.000 2.372 459 E HA 0.415 4.771 4.350 0.009 0.000 0.279 459 E C -1.916 174.581 176.600 -0.172 0.000 0.946 459 E CA -0.653 55.681 56.400 -0.110 0.000 0.769 459 E CB 1.827 31.451 29.700 -0.128 0.000 1.230 459 E HN 0.652 nan 8.360 nan 0.000 0.442 460 H N 0.665 119.753 119.070 0.031 0.000 2.928 460 H HA 0.370 4.931 4.556 0.010 0.000 0.371 460 H C -0.947 174.340 175.328 -0.070 0.000 1.186 460 H CA -0.540 55.495 56.048 -0.020 0.000 1.134 460 H CB 2.343 32.085 29.762 -0.033 0.000 1.824 460 H HN 0.407 nan 8.280 nan 0.000 0.554 461 T N 3.383 117.973 114.554 0.061 0.000 2.799 461 T HA 0.461 4.816 4.350 0.009 0.000 0.286 461 T C 0.684 175.338 174.700 -0.077 0.000 0.973 461 T CA -0.602 61.480 62.100 -0.030 0.000 1.035 461 T CB 0.069 68.914 68.868 -0.038 0.000 0.932 461 T HN 0.413 nan 8.240 nan 0.000 0.469 462 I N 0.828 121.345 120.570 -0.088 0.000 2.646 462 I HA 0.697 4.872 4.170 0.009 0.000 0.299 462 I C -1.241 174.773 176.117 -0.173 0.000 1.036 462 I CA -1.417 59.808 61.300 -0.124 0.000 1.074 462 I CB 1.588 39.545 38.000 -0.073 0.000 1.258 462 I HN 0.408 nan 8.210 nan 0.000 0.430 463 L N 5.794 126.867 121.223 -0.250 0.000 2.313 463 L HA 0.459 4.804 4.340 0.009 0.000 0.283 463 L C -0.412 176.316 176.870 -0.237 0.000 1.013 463 L CA -0.671 53.980 54.840 -0.315 0.000 0.816 463 L CB 1.831 43.581 42.059 -0.515 0.000 1.236 463 L HN 0.570 nan 8.230 nan 0.000 0.419 464 L N 4.504 125.671 121.223 -0.092 0.000 2.466 464 L HA 0.343 4.688 4.340 0.009 0.000 0.248 464 L C 0.517 177.387 176.870 0.000 0.000 1.240 464 L CA -0.235 54.644 54.840 0.065 0.000 1.180 464 L CB -0.409 41.748 42.059 0.163 0.000 1.413 464 L HN 0.603 nan 8.230 nan 0.000 0.406 465 R N 1.503 121.887 120.500 -0.193 0.000 2.679 465 R HA 0.120 4.465 4.340 0.009 0.000 0.269 465 R C -1.302 175.015 176.300 0.028 0.000 1.076 465 R CA -1.494 54.436 56.100 -0.284 0.000 1.160 465 R CB 0.395 30.327 30.300 -0.612 0.000 1.054 465 R HN 0.091 nan 8.270 nan 0.000 0.507 466 P HA -0.183 nan 4.420 nan 0.000 0.216 466 P C 1.003 178.374 177.300 0.119 0.000 1.153 466 P CA 1.611 64.778 63.100 0.112 0.000 0.858 466 P CB 0.146 31.920 31.700 0.123 0.000 0.789 467 T N -5.158 109.429 114.554 0.055 0.000 3.081 467 T HA 0.199 4.554 4.350 0.009 0.000 0.250 467 T C 0.658 175.349 174.700 -0.014 0.000 1.100 467 T CA 0.203 62.324 62.100 0.034 0.000 1.038 467 T CB -1.312 67.554 68.868 -0.003 0.000 0.962 467 T HN 0.334 nan 8.240 nan 0.000 0.516 468 C N -0.707 118.536 119.300 -0.094 0.000 2.951 468 C HA 0.602 5.067 4.460 0.009 0.000 0.331 468 C C -1.261 173.317 174.990 -0.686 0.000 1.256 468 C CA -1.881 56.871 59.018 -0.443 0.000 1.176 468 C CB 0.881 28.435 27.740 -0.310 0.000 1.349 468 C HN 0.535 nan 8.230 nan 0.000 0.473 469 K N 1.113 120.931 120.400 -0.970 0.000 2.201 469 K HA 0.555 4.880 4.320 0.009 0.000 0.278 469 K C -0.428 175.929 176.600 -0.405 0.000 1.027 469 K CA 0.198 56.105 56.287 -0.634 0.000 0.909 469 K CB 0.876 33.010 32.500 -0.609 0.000 1.062 469 K HN 0.832 nan 8.250 nan 0.000 0.465 470 E N 4.021 124.018 120.200 -0.338 0.000 2.155 470 E HA 0.170 4.526 4.350 0.009 0.000 0.264 470 E C -1.198 175.253 176.600 -0.248 0.000 0.886 470 E CA -0.849 55.377 56.400 -0.290 0.000 0.752 470 E CB 1.476 30.988 29.700 -0.314 0.000 1.133 470 E HN 0.383 nan 8.360 nan 0.000 0.414 471 V N 6.335 126.109 119.914 -0.234 0.000 2.276 471 V HA -0.008 4.117 4.120 0.009 0.000 0.249 471 V C 1.200 177.146 176.094 -0.246 0.000 1.160 471 V CA 0.042 62.194 62.300 -0.248 0.000 1.042 471 V CB 0.478 32.122 31.823 -0.297 0.000 1.224 471 V HN 0.676 nan 8.190 nan 0.000 0.496 472 V N 4.376 124.172 119.914 -0.196 0.000 2.515 472 V HA -0.110 4.016 4.120 0.009 0.000 0.250 472 V C 2.131 178.155 176.094 -0.116 0.000 1.058 472 V CA 2.428 64.645 62.300 -0.138 0.000 1.064 472 V CB 0.447 32.207 31.823 -0.105 0.000 0.675 472 V HN 0.952 nan 8.190 nan 0.000 0.461 473 S N -0.301 115.322 115.700 -0.128 0.000 2.634 473 S HA 0.200 4.675 4.470 0.009 0.000 0.221 473 S C 0.879 175.371 174.600 -0.179 0.000 0.952 473 S CA -0.378 57.771 58.200 -0.086 0.000 0.930 473 S CB -0.323 62.871 63.200 -0.011 0.000 0.780 473 S HN 0.538 nan 8.310 nan 0.000 0.498 474 R N 1.711 121.967 120.500 -0.407 0.000 2.623 474 R HA 0.517 4.862 4.340 0.009 0.000 0.271 474 R C 0.517 176.666 176.300 -0.251 0.000 1.043 474 R CA 0.828 56.624 56.100 -0.507 0.000 1.083 474 R CB -0.105 29.929 30.300 -0.443 0.000 0.974 474 R HN 0.354 nan 8.270 nan 0.000 0.436 475 G N 1.131 109.792 108.800 -0.231 0.000 3.140 475 G HA2 0.174 4.139 3.960 0.009 0.000 0.271 475 G HA3 0.174 4.139 3.960 0.009 0.000 0.271 475 G C -0.696 174.140 174.900 -0.107 0.000 1.370 475 G CA -0.132 44.880 45.100 -0.148 0.000 1.014 475 G HN 0.727 nan 8.290 nan 0.000 0.541 476 D N -1.266 119.097 120.400 -0.061 0.000 2.340 476 D HA 0.023 4.668 4.640 0.009 0.000 0.220 476 D C 1.072 177.364 176.300 -0.014 0.000 1.039 476 D CA 0.915 54.894 54.000 -0.034 0.000 0.866 476 D CB 0.195 40.985 40.800 -0.017 0.000 0.913 476 D HN 0.320 nan 8.370 nan 0.000 0.523 477 D N -0.246 120.144 120.400 -0.017 0.000 2.197 477 D HA 0.010 4.655 4.640 0.009 0.000 0.212 477 D C 0.698 177.094 176.300 0.160 0.000 0.963 477 D CA 0.860 54.893 54.000 0.055 0.000 0.864 477 D CB -0.477 40.361 40.800 0.065 0.000 1.009 477 D HN 0.471 nan 8.370 nan 0.000 0.479 478 Y N 0.000 120.321 120.300 0.035 0.000 2.660 478 Y HA 0.000 4.555 4.550 0.009 0.000 0.201 478 Y CA 0.000 58.143 58.100 0.072 0.000 1.940 478 Y CB 0.000 38.499 38.460 0.065 0.000 1.050 478 Y HN 0.000 nan 8.280 nan 0.000 0.758