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 1b6a_1_A DATA FIRST_RESID 110 DATA SEQUENCE KVQTDPPSVP ICDLYPNGVF PKGQECEYPX XXXXXXXXXX XXXEEKKALD 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 AGKTVPIVKG 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 0.000 176.556 176.600 -0.073 0.000 0.988 110 K CA 0.000 56.254 56.287 -0.055 0.000 0.838 110 K CB 0.000 32.478 32.500 -0.036 0.000 1.064 111 V N 2.075 121.957 119.914 -0.054 0.000 2.716 111 V HA 0.322 4.448 4.120 0.009 0.000 0.304 111 V C 0.291 176.362 176.094 -0.038 0.000 1.053 111 V CA -0.574 61.695 62.300 -0.052 0.000 0.984 111 V CB 1.399 33.201 31.823 -0.035 0.000 1.021 111 V HN 0.544 nan 8.190 nan 0.000 0.467 112 Q N 2.280 122.062 119.800 -0.030 0.000 2.392 112 Q HA 0.276 4.622 4.340 0.009 0.000 0.262 112 Q C 0.264 176.255 176.000 -0.013 0.000 1.003 112 Q CA 0.239 56.032 55.803 -0.017 0.000 0.888 112 Q CB 0.957 29.695 28.738 0.000 0.000 1.260 112 Q HN 1.043 nan 8.270 nan 0.000 0.435 113 T N 0.264 114.806 114.554 -0.020 0.000 2.824 113 T HA 0.228 4.583 4.350 0.009 0.000 0.277 113 T C 0.345 175.039 174.700 -0.010 0.000 0.975 113 T CA -0.414 61.675 62.100 -0.017 0.000 0.966 113 T CB 0.526 69.379 68.868 -0.026 0.000 1.054 113 T HN 0.548 nan 8.240 nan 0.000 0.533 114 D N 1.473 121.874 120.400 0.002 0.000 2.087 114 D HA 0.025 4.671 4.640 0.009 0.000 0.192 114 D C -1.336 174.988 176.300 0.040 0.000 0.993 114 D CA 1.327 55.343 54.000 0.026 0.000 0.828 114 D CB -1.453 39.366 40.800 0.032 0.000 0.968 114 D HN 0.564 nan 8.370 nan 0.000 0.448 115 P HA 0.321 nan 4.420 nan 0.000 0.301 115 P C -2.807 174.382 177.300 -0.186 0.000 1.348 115 P CA -1.781 61.282 63.100 -0.063 0.000 0.826 115 P CB 1.328 33.028 31.700 0.001 0.000 0.945 116 P HA -0.038 nan 4.420 nan 0.000 0.261 116 P C 0.512 177.700 177.300 -0.186 0.000 1.173 116 P CA 0.519 63.501 63.100 -0.196 0.000 0.760 116 P CB 0.182 31.764 31.700 -0.196 0.000 0.783 117 S N 0.359 115.998 115.700 -0.101 0.000 2.661 117 S HA 0.099 4.574 4.470 0.009 0.000 0.275 117 S C 0.197 174.772 174.600 -0.042 0.000 1.075 117 S CA -0.253 57.902 58.200 -0.076 0.000 1.251 117 S CB -0.202 62.959 63.200 -0.065 0.000 1.167 117 S HN 0.147 nan 8.310 nan 0.000 0.648 118 V N 4.645 124.541 119.914 -0.030 0.000 2.455 118 V HA 0.405 4.530 4.120 0.009 0.000 0.273 118 V C -2.490 173.609 176.094 0.010 0.000 1.045 118 V CA -1.773 60.521 62.300 -0.010 0.000 0.976 118 V CB 0.384 32.201 31.823 -0.011 0.000 0.993 118 V HN 0.209 nan 8.190 nan 0.000 0.475 119 P HA 0.050 nan 4.420 nan 0.000 0.265 119 P C 1.057 178.410 177.300 0.089 0.000 1.187 119 P CA -0.066 63.057 63.100 0.039 0.000 0.766 119 P CB 0.504 32.224 31.700 0.032 0.000 0.820 120 I N 2.137 122.778 120.570 0.118 0.000 2.264 120 I HA -0.219 3.956 4.170 0.009 0.000 0.248 120 I C 2.261 178.632 176.117 0.424 0.000 1.111 120 I CA 1.553 63.002 61.300 0.247 0.000 1.382 120 I CB -1.929 36.173 38.000 0.171 0.000 1.060 120 I HN 0.479 nan 8.210 nan 0.000 0.418 121 C N 0.006 119.499 119.300 0.322 0.000 2.432 121 C HA -0.059 4.407 4.460 0.009 0.000 0.282 121 C C 1.986 177.120 174.990 0.240 0.000 1.388 121 C CA 0.215 59.480 59.018 0.410 0.000 1.777 121 C CB -1.144 26.760 27.740 0.273 0.000 1.882 121 C HN 0.388 nan 8.230 nan 0.000 0.520 122 D N 1.072 121.559 120.400 0.145 0.000 2.323 122 D HA 0.104 4.749 4.640 0.009 0.000 0.209 122 D C 2.081 178.389 176.300 0.014 0.000 0.973 122 D CA 0.639 54.677 54.000 0.064 0.000 0.874 122 D CB -0.228 40.593 40.800 0.034 0.000 0.930 122 D HN 0.541 nan 8.370 nan 0.000 0.521 123 L N -0.814 120.420 121.223 0.018 0.000 2.240 123 L HA -0.037 4.308 4.340 0.009 0.000 0.211 123 L C 0.187 176.796 176.870 -0.436 0.000 1.106 123 L CA 0.742 55.468 54.840 -0.191 0.000 0.793 123 L CB 0.017 41.950 42.059 -0.208 0.000 0.927 123 L HN -0.009 nan 8.230 nan 0.000 0.446 124 Y N -0.519 119.789 120.300 0.012 0.000 2.658 124 Y HA 0.256 4.812 4.550 0.010 0.000 0.362 124 Y C -1.593 174.200 175.900 -0.179 0.000 1.017 124 Y CA -2.134 55.885 58.100 -0.135 0.000 1.134 124 Y CB 0.234 38.495 38.460 -0.332 0.000 1.144 124 Y HN -0.077 nan 8.280 nan 0.000 0.655 125 P HA -0.143 nan 4.420 nan 0.000 0.223 125 P C 0.303 177.582 177.300 -0.036 0.000 1.151 125 P CA 1.389 64.478 63.100 -0.018 0.000 0.787 125 P CB 0.393 32.078 31.700 -0.024 0.000 0.788 126 N N -0.186 118.478 118.700 -0.060 0.000 2.459 126 N HA -0.037 4.708 4.740 0.009 0.000 0.181 126 N C 1.383 176.821 175.510 -0.120 0.000 1.046 126 N CA 1.016 54.025 53.050 -0.070 0.000 0.904 126 N CB -0.478 37.974 38.487 -0.059 0.000 0.964 126 N HN 0.205 nan 8.380 nan 0.000 0.444 127 G N 0.618 109.273 108.800 -0.242 0.000 2.132 127 G HA2 -0.241 3.724 3.960 0.009 0.000 0.234 127 G HA3 -0.241 3.724 3.960 0.009 0.000 0.234 127 G C -0.259 174.354 174.900 -0.478 0.000 0.989 127 G CA -0.040 44.873 45.100 -0.313 0.000 0.676 127 G HN 0.222 nan 8.290 nan 0.000 0.522 128 V N 1.041 120.623 119.914 -0.554 0.000 2.357 128 V HA 0.717 4.842 4.120 0.009 0.000 0.284 128 V C 0.024 175.753 176.094 -0.608 0.000 1.018 128 V CA -0.773 61.300 62.300 -0.377 0.000 0.841 128 V CB 0.893 32.623 31.823 -0.155 0.000 0.991 128 V HN 0.224 nan 8.190 nan 0.000 0.437 129 F N 5.063 124.917 119.950 -0.159 0.000 2.440 129 F HA 0.626 5.158 4.527 0.008 0.000 0.328 129 F C -1.914 173.693 175.800 -0.322 0.000 1.070 129 F CA -2.762 54.995 58.000 -0.406 0.000 1.011 129 F CB 0.839 39.677 39.000 -0.270 0.000 1.226 129 F HN 0.294 nan 8.300 nan 0.000 0.491 130 P HA 0.059 nan 4.420 nan 0.000 0.265 130 P C -0.892 176.388 177.300 -0.033 0.000 1.193 130 P CA -0.204 62.828 63.100 -0.114 0.000 0.765 130 P CB 0.364 32.009 31.700 -0.092 0.000 0.823 131 K N 1.518 121.903 120.400 -0.025 0.000 2.319 131 K HA 0.344 4.669 4.320 0.009 0.000 0.265 131 K C 1.250 177.817 176.600 -0.055 0.000 1.000 131 K CA -0.237 56.031 56.287 -0.032 0.000 0.943 131 K CB 0.338 32.811 32.500 -0.045 0.000 0.950 131 K HN 0.548 nan 8.250 nan 0.000 0.485 132 G N 0.566 109.318 108.800 -0.080 0.000 2.489 132 G HA2 -0.041 3.924 3.960 0.009 0.000 0.271 132 G HA3 -0.041 3.924 3.960 0.009 0.000 0.271 132 G C -0.717 174.104 174.900 -0.133 0.000 1.427 132 G CA -0.364 44.667 45.100 -0.116 0.000 1.057 132 G HN 0.623 nan 8.290 nan 0.000 0.532 133 Q N 0.245 119.946 119.800 -0.165 0.000 2.281 133 Q HA 0.095 4.440 4.340 0.009 0.000 0.267 133 Q C -0.486 175.408 176.000 -0.177 0.000 1.053 133 Q CA 0.351 56.058 55.803 -0.161 0.000 0.905 133 Q CB 0.204 28.834 28.738 -0.181 0.000 1.195 133 Q HN 0.452 nan 8.270 nan 0.000 0.398 134 E N 2.959 123.063 120.200 -0.160 0.000 2.216 134 E HA 0.350 4.705 4.350 0.009 0.000 0.279 134 E C -1.139 175.348 176.600 -0.189 0.000 0.997 134 E CA -0.567 55.720 56.400 -0.188 0.000 0.817 134 E CB 1.384 30.986 29.700 -0.163 0.000 1.096 134 E HN 0.567 nan 8.360 nan 0.000 0.393 135 C N 2.578 121.732 119.300 -0.244 0.000 2.547 135 C HA 0.236 4.701 4.460 0.009 0.000 0.313 135 C C -0.029 174.783 174.990 -0.296 0.000 1.191 135 C CA -0.963 57.916 59.018 -0.232 0.000 1.474 135 C CB 1.011 28.614 27.740 -0.228 0.000 2.081 135 C HN 0.757 nan 8.230 nan 0.000 0.476 136 E N 1.012 121.093 120.200 -0.199 0.000 2.415 136 E HA 0.095 4.450 4.350 0.009 0.000 0.262 136 E C -0.972 175.517 176.600 -0.185 0.000 1.038 136 E CA 0.184 56.480 56.400 -0.173 0.000 0.921 136 E CB 0.467 30.123 29.700 -0.073 0.000 0.950 136 E HN 0.536 nan 8.360 nan 0.000 0.438 137 Y N 2.402 122.667 120.300 -0.059 0.000 2.480 137 Y HA 0.034 4.585 4.550 0.000 0.000 0.338 137 Y C -1.101 174.770 175.900 -0.047 0.000 1.220 137 Y CA -1.620 56.446 58.100 -0.057 0.000 1.430 137 Y CB -0.416 38.013 38.460 -0.052 0.000 1.311 137 Y HN 0.470 nan 8.280 nan 0.000 0.575 154 E N 1.881 122.098 120.200 0.028 0.000 2.072 154 E HA -0.092 4.263 4.350 0.009 0.000 0.190 154 E C 1.685 178.310 176.600 0.042 0.000 0.982 154 E CA 1.045 57.464 56.400 0.032 0.000 0.803 154 E CB 0.197 29.913 29.700 0.027 0.000 0.755 154 E HN 0.073 nan 8.360 nan 0.000 0.453 155 K N 0.449 120.875 120.400 0.043 0.000 2.167 155 K HA -0.078 4.248 4.320 0.009 0.000 0.203 155 K C 2.246 178.887 176.600 0.068 0.000 1.052 155 K CA 0.619 56.941 56.287 0.057 0.000 0.956 155 K CB 0.002 32.533 32.500 0.052 0.000 0.735 155 K HN -0.027 nan 8.250 nan 0.000 0.451 156 K N 1.042 121.475 120.400 0.056 0.000 2.057 156 K HA -0.124 4.202 4.320 0.009 0.000 0.207 156 K C 2.102 178.744 176.600 0.070 0.000 1.049 156 K CA 1.196 57.518 56.287 0.058 0.000 0.931 156 K CB -0.054 32.471 32.500 0.041 0.000 0.714 156 K HN 0.102 nan 8.250 nan 0.000 0.440 157 A N 1.054 123.910 122.820 0.059 0.000 1.877 157 A HA -0.167 4.158 4.320 0.009 0.000 0.216 157 A C 2.018 179.647 177.584 0.075 0.000 1.186 157 A CA 1.258 53.330 52.037 0.058 0.000 0.620 157 A CB -0.589 18.437 19.000 0.044 0.000 0.822 157 A HN 0.336 nan 8.150 nan 0.000 0.443 158 L N -0.044 121.229 121.223 0.083 0.000 2.083 158 L HA -0.151 4.194 4.340 0.009 0.000 0.209 158 L C 2.026 178.995 176.870 0.165 0.000 1.083 158 L CA 2.339 57.241 54.840 0.102 0.000 0.752 158 L CB -0.517 41.600 42.059 0.096 0.000 0.899 158 L HN 0.434 nan 8.230 nan 0.000 0.433 159 D N -1.029 119.486 120.400 0.191 0.000 2.084 159 D HA -0.257 4.388 4.640 0.009 0.000 0.194 159 D C 2.065 178.569 176.300 0.340 0.000 0.990 159 D CA 1.257 55.443 54.000 0.310 0.000 0.826 159 D CB 0.124 41.038 40.800 0.190 0.000 0.971 159 D HN 0.379 nan 8.370 nan 0.000 0.453 160 Q N 0.623 120.539 119.800 0.194 0.000 2.170 160 Q HA -0.046 4.299 4.340 0.009 0.000 0.203 160 Q C 1.751 177.805 176.000 0.090 0.000 0.976 160 Q CA 1.869 57.758 55.803 0.143 0.000 0.858 160 Q CB -0.588 28.205 28.738 0.092 0.000 0.907 160 Q HN 0.231 nan 8.270 nan 0.000 0.433 161 A N -0.901 121.962 122.820 0.072 0.000 2.019 161 A HA -0.043 4.282 4.320 0.009 0.000 0.219 161 A C 1.919 179.471 177.584 -0.054 0.000 1.164 161 A CA 1.510 53.558 52.037 0.017 0.000 0.644 161 A CB -0.209 18.806 19.000 0.025 0.000 0.805 161 A HN 0.292 nan 8.150 nan 0.000 0.449 162 S N -0.788 114.850 115.700 -0.103 0.000 2.574 162 S HA 0.155 4.630 4.470 0.009 0.000 0.242 162 S C 1.202 175.399 174.600 -0.671 0.000 0.982 162 S CA 0.148 58.089 58.200 -0.432 0.000 0.977 162 S CB 0.239 63.050 63.200 -0.648 0.000 0.814 162 S HN 0.597 nan 8.310 nan 0.000 0.464 163 E N 2.639 122.710 120.200 -0.215 0.000 2.118 163 E HA -0.182 4.173 4.350 0.009 0.000 0.195 163 E C 1.621 178.180 176.600 -0.068 0.000 0.992 163 E CA 1.481 57.864 56.400 -0.028 0.000 0.804 163 E CB -0.044 29.708 29.700 0.087 0.000 0.741 163 E HN 0.576 nan 8.360 nan 0.000 0.458 164 E N -0.424 119.710 120.200 -0.110 0.000 2.150 164 E HA -0.142 4.213 4.350 0.009 0.000 0.193 164 E C 2.123 178.665 176.600 -0.096 0.000 0.985 164 E CA 1.068 57.432 56.400 -0.060 0.000 0.814 164 E CB -0.113 29.556 29.700 -0.052 0.000 0.752 164 E HN 0.396 nan 8.360 nan 0.000 0.466 165 I N -0.184 120.232 120.570 -0.257 0.000 2.202 165 I HA -0.231 3.944 4.170 0.009 0.000 0.242 165 I C 1.995 178.154 176.117 0.071 0.000 1.091 165 I CA 1.205 62.365 61.300 -0.234 0.000 1.368 165 I CB -0.346 37.373 38.000 -0.469 0.000 1.058 165 I HN 0.226 nan 8.210 nan 0.000 0.410 166 W N 0.761 122.184 121.300 0.205 0.000 2.363 166 W HA -0.191 4.473 4.660 0.007 0.000 0.296 166 W C 2.423 179.058 176.519 0.194 0.000 1.212 166 W CA 0.434 57.914 57.345 0.225 0.000 1.260 166 W CB -0.712 28.814 29.460 0.111 0.000 1.131 166 W HN 0.135 nan 8.180 nan 0.000 0.530 167 N N 0.778 119.674 118.700 0.328 0.000 2.166 167 N HA -0.183 4.563 4.740 0.009 0.000 0.186 167 N C 1.149 176.766 175.510 0.178 0.000 1.019 167 N CA 1.915 55.128 53.050 0.272 0.000 0.856 167 N CB -0.387 38.239 38.487 0.231 0.000 0.993 167 N HN -0.049 nan 8.380 nan 0.000 0.426 168 D N -0.698 119.745 120.400 0.071 0.000 2.117 168 D HA -0.102 4.543 4.640 0.009 0.000 0.198 168 D C 1.599 177.820 176.300 -0.132 0.000 0.982 168 D CA 0.795 54.735 54.000 -0.100 0.000 0.828 168 D CB -0.405 40.283 40.800 -0.187 0.000 0.967 168 D HN 0.286 nan 8.370 nan 0.000 0.464 169 F N 1.240 121.209 119.950 0.032 0.000 2.134 169 F HA -0.083 4.450 4.527 0.010 0.000 0.299 169 F C 2.508 178.300 175.800 -0.014 0.000 1.097 169 F CA 1.057 59.077 58.000 0.033 0.000 1.264 169 F CB -0.224 38.842 39.000 0.111 0.000 1.001 169 F HN -0.146 nan 8.300 nan 0.000 0.479 170 R N -0.133 120.484 120.500 0.195 0.000 2.092 170 R HA -0.172 4.173 4.340 0.009 0.000 0.231 170 R C 2.152 178.399 176.300 -0.089 0.000 1.119 170 R CA 1.444 57.593 56.100 0.081 0.000 0.970 170 R CB -0.479 29.903 30.300 0.136 0.000 0.864 170 R HN 0.364 nan 8.270 nan 0.000 0.440 171 E N 0.720 120.703 120.200 -0.362 0.000 2.077 171 E HA -0.192 4.163 4.350 0.009 0.000 0.193 171 E C 1.909 178.307 176.600 -0.336 0.000 0.989 171 E CA 1.213 57.135 56.400 -0.797 0.000 0.800 171 E CB -0.022 28.881 29.700 -1.329 0.000 0.746 171 E HN 0.372 nan 8.360 nan 0.000 0.452 172 A N 1.000 123.703 122.820 -0.195 0.000 1.930 172 A HA -0.056 4.270 4.320 0.009 0.000 0.217 172 A C 2.327 179.929 177.584 0.030 0.000 1.175 172 A CA 1.649 53.646 52.037 -0.066 0.000 0.627 172 A CB -0.580 18.399 19.000 -0.035 0.000 0.815 172 A HN 0.405 nan 8.150 nan 0.000 0.443 173 A N -0.362 122.479 122.820 0.035 0.000 1.929 173 A HA -0.066 4.260 4.320 0.009 0.000 0.216 173 A C 1.945 179.581 177.584 0.086 0.000 1.176 173 A CA 1.922 53.996 52.037 0.063 0.000 0.628 173 A CB -0.378 18.643 19.000 0.035 0.000 0.816 173 A HN 0.519 nan 8.150 nan 0.000 0.444 174 E N 0.420 120.644 120.200 0.041 0.000 2.150 174 E HA -0.021 4.334 4.350 0.009 0.000 0.193 174 E C 1.944 178.614 176.600 0.117 0.000 0.985 174 E CA 1.380 57.828 56.400 0.080 0.000 0.814 174 E CB -0.417 29.329 29.700 0.077 0.000 0.752 174 E HN 0.455 nan 8.360 nan 0.000 0.466 175 A N 0.585 123.460 122.820 0.093 0.000 1.883 175 A HA -0.249 4.076 4.320 0.009 0.000 0.217 175 A C 2.301 180.009 177.584 0.207 0.000 1.186 175 A CA 1.820 53.930 52.037 0.121 0.000 0.624 175 A CB -1.049 17.996 19.000 0.076 0.000 0.822 175 A HN 0.513 nan 8.150 nan 0.000 0.444 176 H N -0.045 119.110 119.070 0.142 0.000 2.321 176 H HA -0.066 4.496 4.556 0.010 0.000 0.300 176 H C 2.322 177.787 175.328 0.228 0.000 1.087 176 H CA 1.925 58.093 56.048 0.200 0.000 1.319 176 H CB -0.090 29.669 29.762 -0.005 0.000 1.379 176 H HN 0.467 nan 8.280 nan 0.000 0.501 177 R N 0.130 120.797 120.500 0.277 0.000 2.083 177 R HA -0.133 4.213 4.340 0.009 0.000 0.237 177 R C 2.658 179.049 176.300 0.151 0.000 1.137 177 R CA 1.697 57.906 56.100 0.181 0.000 0.951 177 R CB -0.088 30.275 30.300 0.106 0.000 0.851 177 R HN 0.551 nan 8.270 nan 0.000 0.434 178 Q N -0.094 119.796 119.800 0.151 0.000 2.123 178 Q HA -0.083 4.263 4.340 0.009 0.000 0.199 178 Q C 2.245 178.341 176.000 0.159 0.000 0.966 178 Q CA 1.207 57.090 55.803 0.133 0.000 0.845 178 Q CB 0.069 28.874 28.738 0.112 0.000 0.907 178 Q HN 0.174 nan 8.270 nan 0.000 0.439 179 V N 2.196 122.218 119.914 0.179 0.000 2.295 179 V HA -0.297 3.828 4.120 0.009 0.000 0.246 179 V C 2.502 178.701 176.094 0.176 0.000 1.049 179 V CA 2.321 64.734 62.300 0.188 0.000 1.024 179 V CB -0.762 31.129 31.823 0.113 0.000 0.648 179 V HN 0.451 nan 8.190 nan 0.000 0.447 180 R N 1.035 121.661 120.500 0.209 0.000 2.115 180 R HA -0.183 4.162 4.340 0.009 0.000 0.230 180 R C 2.241 178.541 176.300 -0.001 0.000 1.111 180 R CA 1.931 58.124 56.100 0.156 0.000 0.976 180 R CB -0.509 29.946 30.300 0.258 0.000 0.870 180 R HN 0.452 nan 8.270 nan 0.000 0.445 181 K N 0.290 120.718 120.400 0.046 0.000 2.063 181 K HA -0.245 4.081 4.320 0.009 0.000 0.208 181 K C 2.060 178.690 176.600 0.051 0.000 1.048 181 K CA 1.629 57.931 56.287 0.026 0.000 0.928 181 K CB -0.375 32.166 32.500 0.068 0.000 0.713 181 K HN 0.259 nan 8.250 nan 0.000 0.442 182 Y N 1.068 121.362 120.300 -0.010 0.000 2.145 182 Y HA -0.222 4.333 4.550 0.009 0.000 0.286 182 Y C 1.812 177.578 175.900 -0.222 0.000 1.145 182 Y CA 1.489 59.610 58.100 0.036 0.000 1.148 182 Y CB -0.544 38.012 38.460 0.161 0.000 0.981 182 Y HN -0.143 nan 8.280 nan 0.000 0.507 183 V N 0.891 120.509 119.914 -0.493 0.000 2.332 183 V HA -0.396 3.730 4.120 0.009 0.000 0.248 183 V C 2.458 177.961 176.094 -0.985 0.000 1.055 183 V CA 2.479 64.078 62.300 -1.168 0.000 1.038 183 V CB -0.721 30.777 31.823 -0.542 0.000 0.651 183 V HN 0.494 nan 8.190 nan 0.000 0.450 184 M N 0.561 119.900 119.600 -0.436 0.000 2.296 184 M HA -0.128 4.357 4.480 0.009 0.000 0.265 184 M C 2.341 178.510 176.300 -0.217 0.000 1.064 184 M CA 1.872 57.020 55.300 -0.253 0.000 1.109 184 M CB -0.517 31.984 32.600 -0.165 0.000 1.396 184 M HN 0.585 nan 8.290 nan 0.000 0.430 185 S N 0.348 115.900 115.700 -0.246 0.000 2.428 185 S HA -0.107 4.368 4.470 0.009 0.000 0.230 185 S C 1.490 176.093 174.600 0.004 0.000 1.014 185 S CA 0.649 58.809 58.200 -0.066 0.000 0.957 185 S CB -0.490 62.742 63.200 0.053 0.000 0.784 185 S HN 0.812 nan 8.310 nan 0.000 0.499 186 W N -0.083 121.185 121.300 -0.054 0.000 2.592 186 W HA 0.507 5.173 4.660 0.009 0.000 0.306 186 W C 0.283 176.803 176.519 0.001 0.000 0.991 186 W CA -0.907 56.407 57.345 -0.051 0.000 1.430 186 W CB -0.238 29.139 29.460 -0.139 0.000 1.017 186 W HN 0.109 nan 8.180 nan 0.000 0.557 187 I N 4.222 124.721 120.570 -0.118 0.000 2.598 187 I HA 0.086 4.261 4.170 0.009 0.000 0.284 187 I C -0.318 175.980 176.117 0.300 0.000 1.140 187 I CA 0.917 62.286 61.300 0.114 0.000 1.420 187 I CB 0.461 38.387 38.000 -0.122 0.000 1.387 187 I HN -0.223 nan 8.210 nan 0.000 0.553 188 K N 7.838 128.379 120.400 0.235 0.000 2.532 188 K HA 0.517 4.843 4.320 0.009 0.000 0.265 188 K C -2.672 173.813 176.600 -0.192 0.000 0.948 188 K CA -1.725 54.511 56.287 -0.085 0.000 0.842 188 K CB 1.713 34.192 32.500 -0.034 0.000 1.392 188 K HN 0.243 nan 8.250 nan 0.000 0.436 189 P HA 0.085 nan 4.420 nan 0.000 0.269 189 P C 0.693 177.936 177.300 -0.096 0.000 1.209 189 P CA 0.687 63.639 63.100 -0.246 0.000 0.776 189 P CB 0.530 32.060 31.700 -0.283 0.000 0.876 190 G N 0.765 109.555 108.800 -0.017 0.000 2.279 190 G HA2 -0.220 3.746 3.960 0.009 0.000 0.223 190 G HA3 -0.220 3.746 3.960 0.009 0.000 0.223 190 G C 0.178 175.095 174.900 0.028 0.000 1.015 190 G CA -0.143 44.959 45.100 0.004 0.000 0.621 190 G HN 0.477 nan 8.290 nan 0.000 0.506 191 M N 2.702 122.331 119.600 0.049 0.000 2.242 191 M HA 0.428 4.913 4.480 0.009 0.000 0.344 191 M C 1.334 177.684 176.300 0.083 0.000 1.140 191 M CA 0.503 55.846 55.300 0.072 0.000 1.160 191 M CB 0.812 33.486 32.600 0.123 0.000 1.491 191 M HN 0.463 nan 8.290 nan 0.000 0.459 192 T N -0.464 114.134 114.554 0.074 0.000 2.868 192 T HA 0.209 4.565 4.350 0.009 0.000 0.292 192 T C 1.216 175.983 174.700 0.111 0.000 1.028 192 T CA -0.910 61.241 62.100 0.085 0.000 1.059 192 T CB 0.825 69.736 68.868 0.071 0.000 0.991 192 T HN 0.573 nan 8.240 nan 0.000 0.531 193 M N 0.977 120.655 119.600 0.130 0.000 2.159 193 M HA 0.047 4.532 4.480 0.009 0.000 0.263 193 M C 2.236 178.600 176.300 0.108 0.000 1.063 193 M CA 1.241 56.631 55.300 0.150 0.000 1.110 193 M CB -1.509 31.227 32.600 0.228 0.000 1.374 193 M HN 0.686 nan 8.290 nan 0.000 0.411 194 I N 0.184 120.808 120.570 0.089 0.000 2.179 194 I HA -0.298 3.878 4.170 0.009 0.000 0.242 194 I C 2.243 178.400 176.117 0.067 0.000 1.088 194 I CA 1.361 62.702 61.300 0.068 0.000 1.357 194 I CB -0.441 37.596 38.000 0.063 0.000 1.051 194 I HN 0.369 nan 8.210 nan 0.000 0.409 195 E N 0.913 121.149 120.200 0.060 0.000 2.085 195 E HA -0.232 4.123 4.350 0.009 0.000 0.194 195 E C 2.243 178.871 176.600 0.046 0.000 0.994 195 E CA 1.400 57.818 56.400 0.030 0.000 0.801 195 E CB -0.128 29.580 29.700 0.013 0.000 0.743 195 E HN 0.491 nan 8.360 nan 0.000 0.453 196 I N 0.449 121.101 120.570 0.136 0.000 2.179 196 I HA -0.322 3.853 4.170 0.009 0.000 0.242 196 I C 2.394 178.652 176.117 0.235 0.000 1.088 196 I CA 0.801 62.269 61.300 0.280 0.000 1.357 196 I CB -0.229 37.937 38.000 0.277 0.000 1.051 196 I HN 0.258 nan 8.210 nan 0.000 0.409 197 C N 0.544 119.929 119.300 0.141 0.000 2.440 197 C HA -0.107 4.358 4.460 0.009 0.000 0.278 197 C C 2.650 177.717 174.990 0.127 0.000 1.295 197 C CA 0.686 59.774 59.018 0.117 0.000 1.738 197 C CB -1.035 26.747 27.740 0.070 0.000 1.987 197 C HN 0.487 nan 8.230 nan 0.000 0.492 198 E N 0.713 120.974 120.200 0.102 0.000 2.106 198 E HA -0.216 4.139 4.350 0.009 0.000 0.192 198 E C 2.149 178.785 176.600 0.060 0.000 0.984 198 E CA 0.887 57.338 56.400 0.086 0.000 0.806 198 E CB -0.172 29.562 29.700 0.057 0.000 0.750 198 E HN 0.591 nan 8.360 nan 0.000 0.458 199 K N 1.186 121.596 120.400 0.016 0.000 2.057 199 K HA -0.126 4.199 4.320 0.009 0.000 0.206 199 K C 2.249 178.954 176.600 0.176 0.000 1.050 199 K CA 0.674 56.933 56.287 -0.047 0.000 0.935 199 K CB -0.070 32.139 32.500 -0.484 0.000 0.715 199 K HN 0.076 nan 8.250 nan 0.000 0.439 200 L N 1.168 122.559 121.223 0.279 0.000 1.994 200 L HA -0.214 4.131 4.340 0.009 0.000 0.208 200 L C 1.957 178.875 176.870 0.080 0.000 1.071 200 L CA 1.735 56.699 54.840 0.207 0.000 0.745 200 L CB -0.164 41.919 42.059 0.040 0.000 0.892 200 L HN 0.262 nan 8.230 nan 0.000 0.431 201 E N -0.473 119.778 120.200 0.086 0.000 2.106 201 E HA -0.240 4.115 4.350 0.009 0.000 0.192 201 E C 1.840 178.470 176.600 0.050 0.000 0.984 201 E CA 1.199 57.648 56.400 0.083 0.000 0.806 201 E CB -0.110 29.693 29.700 0.172 0.000 0.750 201 E HN 0.559 nan 8.360 nan 0.000 0.458 202 D N 0.245 120.681 120.400 0.059 0.000 2.116 202 D HA -0.192 4.453 4.640 0.009 0.000 0.193 202 D C 2.074 178.393 176.300 0.031 0.000 0.998 202 D CA 0.965 54.984 54.000 0.032 0.000 0.836 202 D CB -0.117 40.702 40.800 0.032 0.000 0.951 202 D HN 0.224 nan 8.370 nan 0.000 0.449 203 C N 0.402 119.751 119.300 0.082 0.000 2.432 203 C HA -0.091 4.374 4.460 0.009 0.000 0.277 203 C C 3.093 178.100 174.990 0.027 0.000 1.249 203 C CA 1.156 60.203 59.018 0.048 0.000 1.725 203 C CB -0.989 26.853 27.740 0.169 0.000 2.028 203 C HN 0.225 nan 8.230 nan 0.000 0.477 204 S N 0.129 115.852 115.700 0.038 0.000 2.370 204 S HA -0.152 4.324 4.470 0.009 0.000 0.226 204 S C 1.962 176.570 174.600 0.014 0.000 1.033 204 S CA 1.324 59.550 58.200 0.043 0.000 1.011 204 S CB -0.371 62.864 63.200 0.059 0.000 0.852 204 S HN 0.652 nan 8.310 nan 0.000 0.457 205 R N 1.072 121.565 120.500 -0.012 0.000 2.091 205 R HA -0.058 4.287 4.340 0.009 0.000 0.238 205 R C 2.354 178.632 176.300 -0.037 0.000 1.136 205 R CA 1.276 57.350 56.100 -0.044 0.000 0.959 205 R CB -0.233 30.028 30.300 -0.066 0.000 0.856 205 R HN 0.370 nan 8.270 nan 0.000 0.437 206 K N 0.488 120.871 120.400 -0.028 0.000 2.025 206 K HA -0.063 4.262 4.320 0.009 0.000 0.207 206 K C 2.131 178.719 176.600 -0.020 0.000 1.049 206 K CA 1.090 57.360 56.287 -0.029 0.000 0.933 206 K CB -0.063 32.415 32.500 -0.037 0.000 0.714 206 K HN 0.142 nan 8.250 nan 0.000 0.438 207 L N 0.258 121.475 121.223 -0.010 0.000 2.156 207 L HA -0.099 4.246 4.340 0.009 0.000 0.208 207 L C 2.244 179.115 176.870 0.002 0.000 1.095 207 L CA 0.537 55.382 54.840 0.007 0.000 0.770 207 L CB -0.208 41.868 42.059 0.028 0.000 0.914 207 L HN 0.142 nan 8.230 nan 0.000 0.439 208 I N 0.203 120.764 120.570 -0.016 0.000 3.111 208 I HA -0.101 4.074 4.170 0.009 0.000 0.272 208 I C 1.105 177.182 176.117 -0.067 0.000 1.268 208 I CA 0.492 61.759 61.300 -0.055 0.000 1.467 208 I CB -0.332 37.623 38.000 -0.074 0.000 1.087 208 I HN 0.142 nan 8.210 nan 0.000 0.467 209 K N 2.256 122.629 120.400 -0.045 0.000 3.619 209 K HA -0.251 4.074 4.320 0.009 0.000 0.275 209 K C 0.155 176.719 176.600 -0.061 0.000 0.993 209 K CA 0.432 56.695 56.287 -0.040 0.000 0.787 209 K CB -1.130 31.357 32.500 -0.021 0.000 1.431 209 K HN 0.548 nan 8.250 nan 0.000 0.451 210 E N 1.277 121.435 120.200 -0.070 0.000 2.608 210 E HA -0.131 4.224 4.350 0.009 0.000 0.259 210 E C -0.328 176.233 176.600 -0.066 0.000 0.951 210 E CA 0.427 56.777 56.400 -0.083 0.000 0.945 210 E CB 0.327 29.973 29.700 -0.089 0.000 0.916 210 E HN 0.375 nan 8.360 nan 0.000 0.477 211 N N 3.838 122.501 118.700 -0.061 0.000 2.710 211 N HA 0.211 4.957 4.740 0.009 0.000 0.244 211 N C -0.097 175.401 175.510 -0.021 0.000 1.321 211 N CA 0.610 53.636 53.050 -0.040 0.000 0.758 211 N CB 0.707 39.176 38.487 -0.030 0.000 1.284 211 N HN 0.745 nan 8.380 nan 0.000 0.530 212 G N 1.770 110.549 108.800 -0.034 0.000 2.651 212 G HA2 -0.327 3.638 3.960 0.009 0.000 0.315 212 G HA3 -0.327 3.638 3.960 0.009 0.000 0.315 212 G C 0.602 175.529 174.900 0.046 0.000 1.258 212 G CA 0.638 45.721 45.100 -0.029 0.000 1.002 212 G HN 0.487 nan 8.290 nan 0.000 0.551 213 L N 1.533 122.800 121.223 0.073 0.000 2.592 213 L HA 0.202 4.547 4.340 0.009 0.000 0.227 213 L C 2.174 179.260 176.870 0.361 0.000 1.127 213 L CA 0.182 55.143 54.840 0.202 0.000 0.884 213 L CB -0.190 41.885 42.059 0.027 0.000 1.065 213 L HN 0.396 nan 8.230 nan 0.000 0.457 214 N N 0.688 119.508 118.700 0.200 0.000 2.395 214 N HA 0.125 4.871 4.740 0.009 0.000 0.175 214 N C 0.459 176.004 175.510 0.058 0.000 1.029 214 N CA 0.529 53.678 53.050 0.166 0.000 0.897 214 N CB 0.746 39.275 38.487 0.071 0.000 0.991 214 N HN 0.232 nan 8.380 nan 0.000 0.441 215 A N -0.728 122.048 122.820 -0.074 0.000 2.540 215 A HA 0.717 5.042 4.320 0.009 0.000 0.297 215 A C -0.117 177.231 177.584 -0.394 0.000 1.056 215 A CA 0.019 51.844 52.037 -0.353 0.000 0.700 215 A CB 1.353 20.236 19.000 -0.194 0.000 1.280 215 A HN 0.249 nan 8.150 nan 0.000 0.398 216 G N -0.060 108.337 108.800 -0.672 0.000 2.392 216 G HA2 0.487 4.452 3.960 0.009 0.000 0.260 216 G HA3 0.487 4.452 3.960 0.009 0.000 0.260 216 G C -1.621 173.236 174.900 -0.073 0.000 1.226 216 G CA -0.690 44.275 45.100 -0.224 0.000 0.913 216 G HN 0.979 nan 8.290 nan 0.000 0.483 217 L N 1.351 122.620 121.223 0.077 0.000 2.276 217 L HA 0.545 4.891 4.340 0.009 0.000 0.286 217 L C 1.583 178.671 176.870 0.363 0.000 1.061 217 L CA -0.236 54.705 54.840 0.168 0.000 0.807 217 L CB 1.563 43.663 42.059 0.068 0.000 1.177 217 L HN 0.779 nan 8.230 nan 0.000 0.429 218 A N 4.541 127.536 122.820 0.291 0.000 2.016 218 A HA 0.183 4.508 4.320 0.009 0.000 0.217 218 A C 0.396 178.248 177.584 0.445 0.000 1.162 218 A CA 0.904 53.153 52.037 0.353 0.000 0.662 218 A CB -0.008 19.174 19.000 0.302 0.000 0.812 218 A HN 0.701 nan 8.150 nan 0.000 0.450 219 F N -5.017 115.162 119.950 0.381 0.000 2.770 219 F HA 0.661 5.193 4.527 0.008 0.000 0.313 219 F C -3.503 172.372 175.800 0.126 0.000 1.154 219 F CA -3.095 55.025 58.000 0.199 0.000 0.923 219 F CB 0.217 39.258 39.000 0.068 0.000 1.301 219 F HN -0.298 nan 8.300 nan 0.000 0.449 220 P HA 0.171 nan 4.420 nan 0.000 0.270 220 P C -0.525 176.768 177.300 -0.012 0.000 1.223 220 P CA -0.078 62.675 63.100 -0.578 0.000 0.785 220 P CB 0.575 31.582 31.700 -1.155 0.000 0.923 221 T N 1.666 116.225 114.554 0.009 0.000 2.738 221 T HA 0.333 4.688 4.350 0.009 0.000 0.293 221 T C 0.871 175.652 174.700 0.135 0.000 0.913 221 T CA -0.101 62.090 62.100 0.152 0.000 1.103 221 T CB -0.246 68.687 68.868 0.109 0.000 0.880 221 T HN 0.485 nan 8.240 nan 0.000 0.526 222 G N 1.160 110.115 108.800 0.258 0.000 2.403 222 G HA2 0.389 4.354 3.960 0.009 0.000 0.259 222 G HA3 0.389 4.354 3.960 0.009 0.000 0.259 222 G C 0.596 175.562 174.900 0.110 0.000 1.244 222 G CA -0.757 44.469 45.100 0.209 0.000 0.849 222 G HN 0.997 nan 8.290 nan 0.000 0.532 223 C N 0.387 119.755 119.300 0.114 0.000 3.151 223 C HA 0.526 4.992 4.460 0.009 0.000 0.249 223 C C 0.537 175.660 174.990 0.221 0.000 2.249 223 C CA -1.246 57.837 59.018 0.109 0.000 1.517 223 C CB -1.202 26.602 27.740 0.108 0.000 2.989 223 C HN 0.517 nan 8.230 nan 0.000 0.476 224 S N 1.645 117.453 115.700 0.179 0.000 2.549 224 S HA 0.449 4.924 4.470 0.009 0.000 0.286 224 S C -0.104 174.484 174.600 -0.019 0.000 1.314 224 S CA 0.300 58.578 58.200 0.130 0.000 1.062 224 S CB 0.465 63.689 63.200 0.040 0.000 0.865 224 S HN 0.639 nan 8.310 nan 0.000 0.498 225 L N 3.750 124.909 121.223 -0.106 0.000 2.329 225 L HA 0.448 4.793 4.340 0.009 0.000 0.279 225 L C 0.727 177.524 176.870 -0.121 0.000 1.014 225 L CA -0.710 54.061 54.840 -0.114 0.000 0.814 225 L CB 0.978 42.961 42.059 -0.128 0.000 1.257 225 L HN 0.686 nan 8.230 nan 0.000 0.424 226 N N 1.957 120.600 118.700 -0.096 0.000 1.742 226 N HA -0.318 4.428 4.740 0.009 0.000 0.162 226 N C 0.886 176.344 175.510 -0.087 0.000 0.678 226 N CA 1.941 54.965 53.050 -0.042 0.000 1.210 226 N CB -0.932 37.548 38.487 -0.012 0.000 1.358 226 N HN 0.918 nan 8.380 nan 0.000 0.440 227 N N 1.399 120.020 118.700 -0.131 0.000 2.457 227 N HA -0.030 4.715 4.740 0.009 0.000 0.180 227 N C 0.682 176.093 175.510 -0.166 0.000 1.050 227 N CA 0.606 53.561 53.050 -0.158 0.000 0.906 227 N CB -0.478 37.911 38.487 -0.164 0.000 0.968 227 N HN 0.560 nan 8.380 nan 0.000 0.445 228 C N 1.047 120.247 119.300 -0.167 0.000 2.499 228 C HA 0.665 5.130 4.460 0.009 0.000 0.386 228 C C 1.630 176.529 174.990 -0.151 0.000 1.293 228 C CA -0.178 58.729 59.018 -0.184 0.000 1.884 228 C CB -0.336 27.290 27.740 -0.189 0.000 2.509 228 C HN 0.521 nan 8.230 nan 0.000 0.566 229 A N 4.330 127.037 122.820 -0.189 0.000 2.063 229 A HA 0.694 5.019 4.320 0.009 0.000 0.211 229 A C 0.850 178.365 177.584 -0.114 0.000 1.177 229 A CA 0.867 52.816 52.037 -0.146 0.000 0.759 229 A CB -0.041 18.787 19.000 -0.286 0.000 0.857 229 A HN 1.619 nan 8.150 nan 0.000 0.468 230 A N -2.590 120.094 122.820 -0.228 0.000 2.612 230 A HA 0.590 4.915 4.320 0.009 0.000 0.293 230 A C -0.003 177.432 177.584 -0.249 0.000 1.075 230 A CA 0.075 51.952 52.037 -0.268 0.000 0.680 230 A CB -0.115 18.530 19.000 -0.591 0.000 1.279 230 A HN 0.721 nan 8.150 nan 0.000 0.411 231 H N -2.025 116.881 119.070 -0.274 0.000 2.936 231 H HA -0.221 4.340 4.556 0.009 0.000 0.276 231 H C -0.713 174.333 175.328 -0.470 0.000 1.216 231 H CA 1.273 56.925 56.048 -0.660 0.000 1.132 231 H CB -1.436 27.985 29.762 -0.568 0.000 1.303 231 H HN 0.791 nan 8.280 nan 0.000 0.370 232 Y N 1.251 121.470 120.300 -0.135 0.000 2.328 232 Y HA 0.509 5.064 4.550 0.009 0.000 0.337 232 Y C -0.208 175.773 175.900 0.135 0.000 1.008 232 Y CA -0.225 57.868 58.100 -0.012 0.000 1.129 232 Y CB 1.772 40.216 38.460 -0.027 0.000 1.185 232 Y HN 0.143 nan 8.280 nan 0.000 0.476 233 T N 8.614 122.872 114.554 -0.493 0.000 2.909 233 T HA 0.492 4.848 4.350 0.009 0.000 0.299 233 T C -3.027 171.180 174.700 -0.822 0.000 1.073 233 T CA -2.253 59.452 62.100 -0.658 0.000 0.999 233 T CB 1.440 70.146 68.868 -0.269 0.000 1.098 233 T HN 0.509 nan 8.240 nan 0.000 0.477 234 P HA 0.218 nan 4.420 nan 0.000 0.268 234 P C -0.612 176.627 177.300 -0.102 0.000 1.205 234 P CA -0.320 62.631 63.100 -0.247 0.000 0.771 234 P CB 0.543 32.212 31.700 -0.051 0.000 0.858 235 N N 0.156 118.860 118.700 0.006 0.000 2.447 235 N HA 0.358 5.103 4.740 0.009 0.000 0.271 235 N C 0.000 175.553 175.510 0.072 0.000 1.226 235 N CA -0.529 52.554 53.050 0.054 0.000 0.980 235 N CB 0.386 38.929 38.487 0.094 0.000 1.206 235 N HN 0.415 nan 8.380 nan 0.000 0.558 236 A N -0.532 122.343 122.820 0.092 0.000 2.565 236 A HA 0.391 4.716 4.320 0.009 0.000 0.237 236 A C 1.335 178.963 177.584 0.073 0.000 1.053 236 A CA 0.856 52.944 52.037 0.086 0.000 0.755 236 A CB -0.886 18.172 19.000 0.098 0.000 0.980 236 A HN 0.959 nan 8.150 nan 0.000 0.506 237 G N 1.270 110.110 108.800 0.066 0.000 2.205 237 G HA2 -0.237 3.728 3.960 0.009 0.000 0.261 237 G HA3 -0.237 3.728 3.960 0.009 0.000 0.261 237 G C 0.188 175.128 174.900 0.066 0.000 0.980 237 G CA 0.498 45.634 45.100 0.059 0.000 0.632 237 G HN 1.099 nan 8.290 nan 0.000 0.533 238 D N 1.473 121.921 120.400 0.080 0.000 2.401 238 D HA 0.364 5.009 4.640 0.009 0.000 0.254 238 D C 1.817 178.171 176.300 0.090 0.000 1.192 238 D CA 0.900 54.960 54.000 0.099 0.000 0.885 238 D CB 0.773 41.655 40.800 0.136 0.000 1.147 238 D HN 0.379 nan 8.370 nan 0.000 0.478 239 T N -0.184 114.417 114.554 0.078 0.000 3.163 239 T HA 0.071 4.426 4.350 0.009 0.000 0.252 239 T C 0.752 175.495 174.700 0.072 0.000 1.056 239 T CA -0.453 61.687 62.100 0.066 0.000 0.947 239 T CB -0.284 68.615 68.868 0.050 0.000 1.016 239 T HN 0.217 nan 8.240 nan 0.000 0.554 240 T N 2.789 117.398 114.554 0.092 0.000 2.908 240 T HA 0.315 4.670 4.350 0.009 0.000 0.301 240 T C -0.036 174.719 174.700 0.091 0.000 1.019 240 T CA -0.120 62.032 62.100 0.087 0.000 1.152 240 T CB 0.721 69.654 68.868 0.107 0.000 0.966 240 T HN 0.157 nan 8.240 nan 0.000 0.540 241 V N 4.828 124.785 119.914 0.072 0.000 2.459 241 V HA 0.319 4.444 4.120 0.009 0.000 0.295 241 V C 0.117 176.259 176.094 0.079 0.000 1.029 241 V CA -1.031 61.313 62.300 0.073 0.000 0.874 241 V CB 1.714 33.570 31.823 0.056 0.000 0.985 241 V HN 0.706 nan 8.190 nan 0.000 0.438 242 L N 5.709 126.990 121.223 0.096 0.000 2.499 242 L HA 0.239 4.585 4.340 0.009 0.000 0.273 242 L C 0.214 177.143 176.870 0.098 0.000 1.195 242 L CA 0.932 55.842 54.840 0.116 0.000 0.882 242 L CB 0.341 42.495 42.059 0.158 0.000 1.133 242 L HN 0.631 nan 8.230 nan 0.000 0.483 243 Q N 3.238 123.112 119.800 0.122 0.000 2.241 243 Q HA 0.076 4.421 4.340 0.009 0.000 0.262 243 Q C 0.245 176.362 176.000 0.194 0.000 1.014 243 Q CA -0.490 55.391 55.803 0.130 0.000 0.885 243 Q CB 0.891 29.706 28.738 0.128 0.000 1.311 243 Q HN 0.731 nan 8.270 nan 0.000 0.461 244 Y N 1.604 121.948 120.300 0.073 0.000 2.165 244 Y HA -0.207 4.348 4.550 0.009 0.000 0.286 244 Y C 0.937 176.996 175.900 0.266 0.000 1.155 244 Y CA 2.135 60.309 58.100 0.125 0.000 1.164 244 Y CB 0.374 38.867 38.460 0.053 0.000 0.978 244 Y HN 0.578 nan 8.280 nan 0.000 0.513 245 D N 0.385 120.855 120.400 0.117 0.000 2.328 245 D HA -0.016 4.629 4.640 0.009 0.000 0.226 245 D C -0.307 176.087 176.300 0.157 0.000 1.066 245 D CA 0.350 54.404 54.000 0.089 0.000 0.861 245 D CB -0.182 40.719 40.800 0.168 0.000 0.912 245 D HN 0.378 nan 8.370 nan 0.000 0.521 246 D N 0.695 121.167 120.400 0.121 0.000 2.339 246 D HA 0.185 4.830 4.640 0.009 0.000 0.245 246 D C 0.201 176.407 176.300 -0.157 0.000 1.115 246 D CA -0.154 53.865 54.000 0.032 0.000 0.917 246 D CB 1.775 42.621 40.800 0.076 0.000 1.192 246 D HN 0.052 nan 8.370 nan 0.000 0.428 247 I N 1.475 121.870 120.570 -0.291 0.000 2.382 247 I HA 0.239 4.414 4.170 0.009 0.000 0.285 247 I C -1.259 174.695 176.117 -0.271 0.000 1.007 247 I CA -0.519 60.513 61.300 -0.447 0.000 1.142 247 I CB 0.660 38.200 38.000 -0.767 0.000 1.289 247 I HN 0.269 nan 8.210 nan 0.000 0.453 248 C N 7.626 126.771 119.300 -0.257 0.000 2.319 248 C HA 0.581 5.046 4.460 0.009 0.000 0.323 248 C C -0.384 174.445 174.990 -0.268 0.000 1.277 248 C CA -0.607 58.298 59.018 -0.187 0.000 1.517 248 C CB 0.497 28.168 27.740 -0.116 0.000 2.206 248 C HN 0.744 nan 8.230 nan 0.000 0.486 249 K N 6.021 126.285 120.400 -0.227 0.000 2.264 249 K HA 0.531 4.856 4.320 0.009 0.000 0.277 249 K C -0.282 176.145 176.600 -0.289 0.000 1.067 249 K CA -0.131 55.971 56.287 -0.309 0.000 0.900 249 K CB 0.403 32.780 32.500 -0.204 0.000 1.124 249 K HN 0.567 nan 8.250 nan 0.000 0.469 250 I N 3.070 123.318 120.570 -0.537 0.000 2.297 250 I HA 0.154 4.329 4.170 0.009 0.000 0.291 250 I C -0.378 175.582 176.117 -0.262 0.000 1.033 250 I CA -0.306 60.718 61.300 -0.460 0.000 1.253 250 I CB 0.870 38.376 38.000 -0.823 0.000 1.396 250 I HN 0.536 nan 8.210 nan 0.000 0.476 251 D N 8.764 129.207 120.400 0.072 0.000 2.505 251 D HA 0.485 5.130 4.640 0.009 0.000 0.250 251 D C -1.174 175.431 176.300 0.509 0.000 1.164 251 D CA -0.191 53.958 54.000 0.249 0.000 0.870 251 D CB 1.150 42.074 40.800 0.206 0.000 1.160 251 D HN 0.234 nan 8.370 nan 0.000 0.549 252 F N 0.820 120.968 119.950 0.329 0.000 2.626 252 F HA 0.871 5.403 4.527 0.010 0.000 0.311 252 F C -0.553 175.195 175.800 -0.086 0.000 1.088 252 F CA -1.070 56.968 58.000 0.064 0.000 0.949 252 F CB 1.514 40.532 39.000 0.030 0.000 1.322 252 F HN 0.220 nan 8.300 nan 0.000 0.461 253 G N 0.271 108.632 108.800 -0.732 0.000 2.591 253 G HA2 0.619 4.584 3.960 0.009 0.000 0.306 253 G HA3 0.619 4.584 3.960 0.009 0.000 0.306 253 G C -1.519 173.305 174.900 -0.126 0.000 1.334 253 G CA -0.727 43.986 45.100 -0.644 0.000 0.981 253 G HN 1.009 nan 8.290 nan 0.000 0.491 254 T N -1.249 113.346 114.554 0.067 0.000 2.924 254 T HA 0.815 5.171 4.350 0.009 0.000 0.291 254 T C -0.506 174.280 174.700 0.143 0.000 1.045 254 T CA -0.844 61.326 62.100 0.117 0.000 1.015 254 T CB 1.925 70.870 68.868 0.128 0.000 1.103 254 T HN 1.174 nan 8.240 nan 0.000 0.496 255 H N -0.733 118.337 119.070 -0.000 0.000 3.046 255 H HA 0.727 5.288 4.556 0.008 0.000 0.361 255 H C -1.791 173.473 175.328 -0.107 0.000 1.235 255 H CA -1.392 54.612 56.048 -0.074 0.000 1.146 255 H CB 1.135 30.851 29.762 -0.077 0.000 1.859 255 H HN 0.561 nan 8.280 nan 0.000 0.548 256 I N 2.155 122.615 120.570 -0.183 0.000 2.418 256 I HA 0.224 4.399 4.170 0.009 0.000 0.287 256 I C 0.193 176.254 176.117 -0.093 0.000 1.008 256 I CA -0.453 60.727 61.300 -0.199 0.000 1.104 256 I CB 1.214 39.083 38.000 -0.219 0.000 1.264 256 I HN 1.028 nan 8.210 nan 0.000 0.438 257 S N 4.373 120.089 115.700 0.026 0.000 3.533 257 S HA -0.219 4.257 4.470 0.009 0.000 0.347 257 S C 1.301 175.730 174.600 -0.285 0.000 1.101 257 S CA 1.111 59.324 58.200 0.023 0.000 1.009 257 S CB -1.304 61.877 63.200 -0.031 0.000 0.916 257 S HN 1.425 nan 8.310 nan 0.000 0.496 258 G N -0.082 108.430 108.800 -0.480 0.000 2.179 258 G HA2 -0.325 3.640 3.960 0.009 0.000 0.260 258 G HA3 -0.325 3.640 3.960 0.009 0.000 0.260 258 G C -0.105 174.405 174.900 -0.649 0.000 0.977 258 G CA 0.200 44.468 45.100 -1.388 0.000 0.641 258 G HN 0.568 nan 8.290 nan 0.000 0.533 259 R N 0.468 120.661 120.500 -0.512 0.000 2.248 259 R HA 0.530 4.875 4.340 0.009 0.000 0.337 259 R C 0.469 176.488 176.300 -0.468 0.000 1.085 259 R CA -0.457 55.141 56.100 -0.838 0.000 0.934 259 R CB -0.005 29.439 30.300 -1.427 0.000 1.034 259 R HN 0.422 nan 8.270 nan 0.000 0.465 260 I N 3.923 124.448 120.570 -0.074 0.000 2.385 260 I HA 0.275 4.450 4.170 0.009 0.000 0.294 260 I C 0.318 176.634 176.117 0.332 0.000 0.988 260 I CA -0.666 60.740 61.300 0.176 0.000 1.265 260 I CB 1.272 39.400 38.000 0.213 0.000 1.388 260 I HN 0.189 nan 8.210 nan 0.000 0.480 261 I N 4.931 125.644 120.570 0.238 0.000 2.339 261 I HA 0.242 4.417 4.170 0.009 0.000 0.290 261 I C -0.442 175.762 176.117 0.145 0.000 0.994 261 I CA -0.203 61.191 61.300 0.156 0.000 1.191 261 I CB 1.261 39.288 38.000 0.046 0.000 1.343 261 I HN 0.496 nan 8.210 nan 0.000 0.458 262 D N 6.229 126.722 120.400 0.155 0.000 2.414 262 D HA 0.350 4.995 4.640 0.009 0.000 0.232 262 D C -1.255 175.057 176.300 0.021 0.000 1.070 262 D CA -0.017 54.140 54.000 0.263 0.000 0.839 262 D CB 1.360 42.336 40.800 0.293 0.000 1.079 262 D HN 0.574 nan 8.370 nan 0.000 0.521 263 C N 3.575 122.816 119.300 -0.099 0.000 2.880 263 C HA 0.962 5.427 4.460 0.009 0.000 0.320 263 C C -1.425 173.619 174.990 0.090 0.000 1.176 263 C CA -0.081 58.839 59.018 -0.165 0.000 1.390 263 C CB 0.477 27.844 27.740 -0.622 0.000 1.846 263 C HN 0.749 nan 8.230 nan 0.000 0.478 264 A N 3.790 126.694 122.820 0.140 0.000 2.574 264 A HA 0.968 5.294 4.320 0.009 0.000 0.297 264 A C -1.222 176.288 177.584 -0.123 0.000 1.062 264 A CA -0.399 51.667 52.037 0.048 0.000 0.686 264 A CB 1.087 20.019 19.000 -0.113 0.000 1.285 264 A HN 1.783 nan 8.150 nan 0.000 0.403 265 F N -1.279 118.396 119.950 -0.458 0.000 2.685 265 F HA 0.867 5.399 4.527 0.009 0.000 0.315 265 F C -0.436 174.878 175.800 -0.810 0.000 1.126 265 F CA -0.846 56.573 58.000 -0.969 0.000 0.950 265 F CB 1.293 39.777 39.000 -0.860 0.000 1.360 265 F HN 0.360 nan 8.300 nan 0.000 0.469 266 T N 1.910 115.898 114.554 -0.944 0.000 2.794 266 T HA 0.607 4.962 4.350 0.009 0.000 0.280 266 T C -0.818 173.713 174.700 -0.281 0.000 0.987 266 T CA -0.573 61.158 62.100 -0.615 0.000 0.993 266 T CB 1.580 70.081 68.868 -0.612 0.000 0.939 266 T HN 0.571 nan 8.240 nan 0.000 0.449 267 V N 4.520 124.245 119.914 -0.315 0.000 2.427 267 V HA 0.707 4.832 4.120 0.009 0.000 0.286 267 V C 0.501 176.308 176.094 -0.478 0.000 1.034 267 V CA -0.496 61.615 62.300 -0.316 0.000 0.893 267 V CB 1.407 33.052 31.823 -0.297 0.000 0.982 267 V HN 1.157 nan 8.190 nan 0.000 0.452 268 T N 0.823 115.032 114.554 -0.575 0.000 2.864 268 T HA 0.671 5.026 4.350 0.009 0.000 0.299 268 T C -0.257 173.948 174.700 -0.826 0.000 1.166 268 T CA -0.419 61.325 62.100 -0.593 0.000 1.007 268 T CB 1.787 70.519 68.868 -0.227 0.000 1.219 268 T HN 0.160 nan 8.240 nan 0.000 0.506 269 F N -0.537 119.355 119.950 -0.098 0.000 2.778 269 F HA 0.443 4.975 4.527 0.009 0.000 0.314 269 F C 0.961 176.633 175.800 -0.212 0.000 1.073 269 F CA -0.757 57.182 58.000 -0.101 0.000 1.218 269 F CB 0.351 39.312 39.000 -0.064 0.000 1.037 269 F HN 0.460 nan 8.300 nan 0.000 0.594 270 N N 3.192 121.737 118.700 -0.259 0.000 2.434 270 N HA 0.190 4.935 4.740 0.009 0.000 0.272 270 N C -1.913 173.544 175.510 -0.089 0.000 1.040 270 N CA -2.116 50.777 53.050 -0.262 0.000 0.956 270 N CB 1.701 39.906 38.487 -0.469 0.000 1.108 270 N HN -0.128 nan 8.380 nan 0.000 0.481 271 P HA -0.109 nan 4.420 nan 0.000 0.234 271 P C 0.853 178.100 177.300 -0.088 0.000 1.167 271 P CA 0.846 63.932 63.100 -0.023 0.000 0.763 271 P CB 0.181 31.892 31.700 0.017 0.000 0.835 272 K N -0.263 120.008 120.400 -0.215 0.000 2.211 272 K HA -0.170 4.155 4.320 0.009 0.000 0.204 272 K C 0.976 177.364 176.600 -0.353 0.000 1.047 272 K CA 1.336 57.431 56.287 -0.319 0.000 0.935 272 K CB -0.899 31.320 32.500 -0.468 0.000 0.728 272 K HN 0.123 nan 8.250 nan 0.000 0.452 273 Y N 1.682 121.901 120.300 -0.135 0.000 2.461 273 Y HA 0.083 4.638 4.550 0.009 0.000 0.277 273 Y C 1.107 176.955 175.900 -0.087 0.000 1.182 273 Y CA -0.211 57.803 58.100 -0.144 0.000 1.276 273 Y CB 0.042 38.383 38.460 -0.198 0.000 1.087 273 Y HN 0.107 nan 8.280 nan 0.000 0.519 274 D N -0.333 120.095 120.400 0.048 0.000 2.117 274 D HA -0.145 4.500 4.640 0.009 0.000 0.197 274 D C 1.959 178.275 176.300 0.027 0.000 0.987 274 D CA 1.838 55.859 54.000 0.035 0.000 0.829 274 D CB -0.256 40.556 40.800 0.020 0.000 0.961 274 D HN 0.229 nan 8.370 nan 0.000 0.460 275 T N 0.987 115.564 114.554 0.038 0.000 2.867 275 T HA -0.096 4.260 4.350 0.009 0.000 0.268 275 T C 1.892 176.589 174.700 -0.005 0.000 1.057 275 T CA 0.336 62.466 62.100 0.050 0.000 1.136 275 T CB -0.203 68.730 68.868 0.109 0.000 0.874 275 T HN 0.046 nan 8.240 nan 0.000 0.466 276 L N 0.802 122.039 121.223 0.025 0.000 2.046 276 L HA 0.026 4.371 4.340 0.009 0.000 0.208 276 L C 1.957 178.802 176.870 -0.042 0.000 1.077 276 L CA 1.583 56.422 54.840 -0.000 0.000 0.747 276 L CB -0.702 41.390 42.059 0.054 0.000 0.896 276 L HN 0.102 nan 8.230 nan 0.000 0.432 277 L N -0.124 121.100 121.223 0.002 0.000 2.056 277 L HA -0.175 4.170 4.340 0.009 0.000 0.207 277 L C 2.602 179.425 176.870 -0.078 0.000 1.078 277 L CA 1.858 56.738 54.840 0.067 0.000 0.749 277 L CB -0.928 41.201 42.059 0.117 0.000 0.901 277 L HN 0.352 nan 8.230 nan 0.000 0.433 278 K N -0.383 119.923 120.400 -0.158 0.000 2.097 278 K HA -0.180 4.145 4.320 0.009 0.000 0.206 278 K C 2.086 178.363 176.600 -0.538 0.000 1.049 278 K CA 1.262 57.390 56.287 -0.264 0.000 0.933 278 K CB -0.090 32.334 32.500 -0.126 0.000 0.717 278 K HN 0.270 nan 8.250 nan 0.000 0.442 279 A N 0.706 123.052 122.820 -0.791 0.000 1.883 279 A HA -0.137 4.188 4.320 0.009 0.000 0.217 279 A C 2.230 179.511 177.584 -0.504 0.000 1.186 279 A CA 1.885 53.186 52.037 -1.227 0.000 0.624 279 A CB -0.683 17.869 19.000 -0.746 0.000 0.822 279 A HN 0.187 nan 8.150 nan 0.000 0.444 280 V N 0.001 119.765 119.914 -0.250 0.000 2.379 280 V HA -0.207 3.919 4.120 0.009 0.000 0.245 280 V C 2.493 178.537 176.094 -0.084 0.000 1.044 280 V CA 2.180 64.437 62.300 -0.070 0.000 1.036 280 V CB -0.628 31.230 31.823 0.060 0.000 0.664 280 V HN 0.655 nan 8.190 nan 0.000 0.453 281 K N 0.101 120.328 120.400 -0.288 0.000 2.063 281 K HA -0.279 4.047 4.320 0.009 0.000 0.208 281 K C 2.002 178.442 176.600 -0.266 0.000 1.048 281 K CA 2.085 58.037 56.287 -0.557 0.000 0.928 281 K CB -0.287 31.657 32.500 -0.926 0.000 0.713 281 K HN 0.423 nan 8.250 nan 0.000 0.442 282 D N 0.037 120.308 120.400 -0.214 0.000 2.117 282 D HA -0.106 4.539 4.640 0.009 0.000 0.197 282 D C 1.668 177.949 176.300 -0.032 0.000 0.987 282 D CA 1.367 55.320 54.000 -0.078 0.000 0.829 282 D CB -0.078 40.734 40.800 0.021 0.000 0.961 282 D HN 0.325 nan 8.370 nan 0.000 0.460 283 A N -0.537 122.255 122.820 -0.046 0.000 1.902 283 A HA -0.151 4.174 4.320 0.009 0.000 0.217 283 A C 2.395 179.973 177.584 -0.011 0.000 1.181 283 A CA 2.242 54.275 52.037 -0.006 0.000 0.623 283 A CB -0.988 18.009 19.000 -0.005 0.000 0.818 283 A HN 0.301 nan 8.150 nan 0.000 0.443 284 T N 0.669 115.210 114.554 -0.022 0.000 2.746 284 T HA -0.123 4.232 4.350 0.009 0.000 0.267 284 T C 1.824 176.531 174.700 0.013 0.000 1.039 284 T CA 1.490 63.590 62.100 -0.001 0.000 1.142 284 T CB -0.382 68.501 68.868 0.024 0.000 0.866 284 T HN 0.482 nan 8.240 nan 0.000 0.444 285 N N 0.665 119.365 118.700 -0.000 0.000 2.244 285 N HA -0.040 4.705 4.740 0.009 0.000 0.183 285 N C 2.029 177.535 175.510 -0.006 0.000 1.016 285 N CA 1.050 54.103 53.050 0.005 0.000 0.866 285 N CB -0.562 37.918 38.487 -0.011 0.000 0.980 285 N HN 0.346 nan 8.380 nan 0.000 0.430 286 T N -0.110 114.442 114.554 -0.004 0.000 2.746 286 T HA -0.072 4.284 4.350 0.009 0.000 0.267 286 T C 1.892 176.585 174.700 -0.012 0.000 1.039 286 T CA 1.439 63.538 62.100 -0.003 0.000 1.142 286 T CB -0.610 68.265 68.868 0.011 0.000 0.866 286 T HN 0.369 nan 8.240 nan 0.000 0.444 287 G N 1.079 109.872 108.800 -0.013 0.000 2.422 287 G HA2 -0.116 3.849 3.960 0.009 0.000 0.218 287 G HA3 -0.116 3.849 3.960 0.009 0.000 0.218 287 G C 1.528 176.405 174.900 -0.039 0.000 1.146 287 G CA 0.391 45.475 45.100 -0.027 0.000 0.769 287 G HN 0.487 nan 8.290 nan 0.000 0.547 288 I N 0.363 120.917 120.570 -0.025 0.000 2.286 288 I HA -0.128 4.047 4.170 0.009 0.000 0.248 288 I C 2.670 178.758 176.117 -0.048 0.000 1.115 288 I CA 1.374 62.653 61.300 -0.036 0.000 1.392 288 I CB -0.105 37.885 38.000 -0.017 0.000 1.065 288 I HN 0.154 nan 8.210 nan 0.000 0.418 289 K N 0.510 120.887 120.400 -0.039 0.000 2.155 289 K HA -0.154 4.171 4.320 0.009 0.000 0.203 289 K C 2.197 178.779 176.600 -0.030 0.000 1.052 289 K CA 1.409 57.672 56.287 -0.040 0.000 0.948 289 K CB -0.049 32.432 32.500 -0.032 0.000 0.728 289 K HN 0.347 nan 8.250 nan 0.000 0.448 290 C N 1.181 120.462 119.300 -0.031 0.000 2.446 290 C HA 0.198 4.663 4.460 0.009 0.000 0.279 290 C C 1.453 176.422 174.990 -0.036 0.000 1.366 290 C CA -0.138 58.863 59.018 -0.029 0.000 1.763 290 C CB -0.845 26.875 27.740 -0.032 0.000 1.929 290 C HN 0.533 nan 8.230 nan 0.000 0.509 291 A N 0.341 123.130 122.820 -0.053 0.000 2.466 291 A HA 0.529 4.855 4.320 0.009 0.000 0.238 291 A C 0.526 178.118 177.584 0.014 0.000 1.074 291 A CA 0.985 52.977 52.037 -0.076 0.000 0.774 291 A CB -0.247 18.683 19.000 -0.115 0.000 1.015 291 A HN 0.825 nan 8.150 nan 0.000 0.498 292 G N -0.334 108.468 108.800 0.003 0.000 2.338 292 G HA2 0.441 4.406 3.960 0.009 0.000 0.295 292 G HA3 0.441 4.406 3.960 0.009 0.000 0.295 292 G C -0.849 173.981 174.900 -0.117 0.000 1.461 292 G CA -0.950 44.214 45.100 0.107 0.000 0.817 292 G HN 0.755 nan 8.290 nan 0.000 0.556 293 I N 1.375 121.702 120.570 -0.405 0.000 2.668 293 I HA 0.097 4.272 4.170 0.009 0.000 0.285 293 I C 0.533 176.514 176.117 -0.227 0.000 1.168 293 I CA 0.750 61.843 61.300 -0.345 0.000 1.424 293 I CB 0.486 38.159 38.000 -0.544 0.000 1.377 293 I HN 0.640 nan 8.210 nan 0.000 0.560 294 D N 2.804 123.127 120.400 -0.129 0.000 3.006 294 D HA -0.137 4.508 4.640 0.009 0.000 0.205 294 D C -0.275 175.982 176.300 -0.072 0.000 1.075 294 D CA 0.534 54.482 54.000 -0.087 0.000 1.000 294 D CB -0.955 39.791 40.800 -0.090 0.000 1.097 294 D HN 0.185 nan 8.370 nan 0.000 0.426 295 V N 0.972 120.837 119.914 -0.081 0.000 2.583 295 V HA 0.199 4.325 4.120 0.009 0.000 0.287 295 V C 1.129 177.184 176.094 -0.065 0.000 1.051 295 V CA -0.173 62.086 62.300 -0.069 0.000 1.010 295 V CB 1.322 33.100 31.823 -0.076 0.000 0.988 295 V HN -0.002 nan 8.190 nan 0.000 0.478 296 R N 3.804 124.275 120.500 -0.049 0.000 2.442 296 R HA 0.259 4.605 4.340 0.009 0.000 0.291 296 R C 1.007 177.277 176.300 -0.051 0.000 1.069 296 R CA -0.319 55.758 56.100 -0.038 0.000 1.022 296 R CB 0.350 30.636 30.300 -0.024 0.000 0.976 296 R HN 0.608 nan 8.270 nan 0.000 0.443 297 L N 2.194 123.389 121.223 -0.047 0.000 2.131 297 L HA -0.260 4.086 4.340 0.009 0.000 0.210 297 L C 2.419 179.269 176.870 -0.034 0.000 1.092 297 L CA 1.186 55.991 54.840 -0.058 0.000 0.759 297 L CB -0.525 41.517 42.059 -0.028 0.000 0.903 297 L HN 0.898 nan 8.230 nan 0.000 0.435 298 C N -1.732 117.558 119.300 -0.017 0.000 2.422 298 C HA -0.104 4.361 4.460 0.009 0.000 0.279 298 C C 2.147 177.129 174.990 -0.013 0.000 1.305 298 C CA 0.227 59.240 59.018 -0.008 0.000 1.757 298 C CB -0.906 26.833 27.740 -0.002 0.000 1.962 298 C HN 0.466 nan 8.230 nan 0.000 0.499 299 D N 1.334 121.721 120.400 -0.021 0.000 2.149 299 D HA -0.035 4.610 4.640 0.009 0.000 0.201 299 D C 2.429 178.714 176.300 -0.025 0.000 0.972 299 D CA 1.137 55.124 54.000 -0.021 0.000 0.835 299 D CB -0.305 40.481 40.800 -0.024 0.000 0.966 299 D HN 0.443 nan 8.370 nan 0.000 0.476 300 V N 1.034 120.925 119.914 -0.040 0.000 2.295 300 V HA -0.168 3.957 4.120 0.009 0.000 0.246 300 V C 2.553 178.632 176.094 -0.025 0.000 1.049 300 V CA 2.068 64.341 62.300 -0.045 0.000 1.024 300 V CB -1.058 30.717 31.823 -0.081 0.000 0.648 300 V HN 0.239 nan 8.190 nan 0.000 0.447 301 G N -0.681 108.108 108.800 -0.017 0.000 2.446 301 G HA2 -0.323 3.643 3.960 0.009 0.000 0.217 301 G HA3 -0.323 3.643 3.960 0.009 0.000 0.217 301 G C 1.535 176.439 174.900 0.006 0.000 1.168 301 G CA 1.046 46.146 45.100 -0.000 0.000 0.771 301 G HN 0.576 nan 8.290 nan 0.000 0.551 302 E N 0.370 120.571 120.200 0.002 0.000 2.077 302 E HA -0.038 4.317 4.350 0.009 0.000 0.193 302 E C 2.763 179.368 176.600 0.008 0.000 0.989 302 E CA 1.076 57.480 56.400 0.006 0.000 0.800 302 E CB -0.260 29.441 29.700 0.002 0.000 0.746 302 E HN 0.350 nan 8.360 nan 0.000 0.452 303 A N 0.872 123.693 122.820 0.002 0.000 1.877 303 A HA -0.162 4.163 4.320 0.009 0.000 0.216 303 A C 2.172 179.764 177.584 0.014 0.000 1.186 303 A CA 1.336 53.375 52.037 0.004 0.000 0.620 303 A CB -0.630 18.368 19.000 -0.004 0.000 0.822 303 A HN 0.335 nan 8.150 nan 0.000 0.443 304 I N -0.585 119.991 120.570 0.011 0.000 2.163 304 I HA -0.339 3.836 4.170 0.009 0.000 0.243 304 I C 2.854 178.992 176.117 0.035 0.000 1.085 304 I CA 2.002 63.314 61.300 0.020 0.000 1.347 304 I CB -0.346 37.662 38.000 0.015 0.000 1.044 304 I HN 0.555 nan 8.210 nan 0.000 0.408 305 Q N 0.920 120.740 119.800 0.033 0.000 2.124 305 Q HA -0.285 4.060 4.340 0.009 0.000 0.202 305 Q C 2.145 178.174 176.000 0.048 0.000 0.977 305 Q CA 1.853 57.681 55.803 0.041 0.000 0.850 305 Q CB -0.089 28.669 28.738 0.033 0.000 0.901 305 Q HN 0.498 nan 8.270 nan 0.000 0.429 306 E N -0.622 119.601 120.200 0.037 0.000 2.077 306 E HA -0.178 4.177 4.350 0.009 0.000 0.193 306 E C 1.910 178.543 176.600 0.054 0.000 0.989 306 E CA 1.424 57.845 56.400 0.036 0.000 0.800 306 E CB 0.122 29.834 29.700 0.021 0.000 0.746 306 E HN 0.286 nan 8.360 nan 0.000 0.452 307 V N 1.109 121.064 119.914 0.069 0.000 2.307 307 V HA -0.256 3.869 4.120 0.009 0.000 0.245 307 V C 2.502 178.723 176.094 0.211 0.000 1.045 307 V CA 1.906 64.277 62.300 0.118 0.000 1.024 307 V CB -0.417 31.472 31.823 0.109 0.000 0.651 307 V HN 0.415 nan 8.190 nan 0.000 0.449 308 M N -0.416 119.276 119.600 0.152 0.000 2.159 308 M HA -0.209 4.276 4.480 0.009 0.000 0.263 308 M C 2.004 178.430 176.300 0.210 0.000 1.063 308 M CA 1.822 57.220 55.300 0.163 0.000 1.110 308 M CB -0.172 32.472 32.600 0.075 0.000 1.374 308 M HN 0.387 nan 8.290 nan 0.000 0.411 309 E N -0.696 119.589 120.200 0.142 0.000 2.481 309 E HA -0.073 4.282 4.350 0.009 0.000 0.195 309 E C 1.692 178.353 176.600 0.101 0.000 1.047 309 E CA 0.837 57.306 56.400 0.115 0.000 0.867 309 E CB 0.047 29.790 29.700 0.073 0.000 0.858 309 E HN 0.559 nan 8.360 nan 0.000 0.513 310 S N -0.200 115.557 115.700 0.095 0.000 2.522 310 S HA -0.067 4.408 4.470 0.009 0.000 0.227 310 S C 0.391 174.923 174.600 -0.113 0.000 0.986 310 S CA 0.084 58.265 58.200 -0.032 0.000 0.929 310 S CB -0.179 62.952 63.200 -0.115 0.000 0.769 310 S HN 0.101 nan 8.310 nan 0.000 0.529 311 Y N 2.832 123.147 120.300 0.026 0.000 2.323 311 Y HA 0.474 5.029 4.550 0.008 0.000 0.331 311 Y C 0.420 176.348 175.900 0.048 0.000 1.092 311 Y CA -1.035 57.084 58.100 0.032 0.000 1.150 311 Y CB 1.038 39.517 38.460 0.031 0.000 1.200 311 Y HN 0.352 nan 8.280 nan 0.000 0.472 312 E N 2.047 122.356 120.200 0.181 0.000 2.238 312 E HA 0.714 5.069 4.350 0.009 0.000 0.267 312 E C -1.494 175.205 176.600 0.165 0.000 0.887 312 E CA -1.239 55.252 56.400 0.152 0.000 0.769 312 E CB 2.321 32.073 29.700 0.087 0.000 1.187 312 E HN 0.360 nan 8.360 nan 0.000 0.416 313 V N -1.049 118.976 119.914 0.184 0.000 3.001 313 V HA 0.640 4.765 4.120 0.009 0.000 0.314 313 V C -0.751 175.456 176.094 0.189 0.000 1.099 313 V CA -0.936 61.469 62.300 0.176 0.000 0.989 313 V CB 1.808 33.737 31.823 0.177 0.000 1.040 313 V HN 0.935 nan 8.190 nan 0.000 0.434 314 E N 2.238 122.518 120.200 0.132 0.000 2.218 314 E HA 0.684 5.039 4.350 0.009 0.000 0.263 314 E C -1.684 174.971 176.600 0.093 0.000 0.879 314 E CA -0.728 55.738 56.400 0.110 0.000 0.762 314 E CB 1.874 31.602 29.700 0.047 0.000 1.166 314 E HN 0.825 nan 8.360 nan 0.000 0.415 315 I N 4.096 124.765 120.570 0.165 0.000 2.468 315 I HA 0.205 4.381 4.170 0.009 0.000 0.285 315 I C -0.705 175.480 176.117 0.114 0.000 1.039 315 I CA -0.733 60.614 61.300 0.078 0.000 1.074 315 I CB 1.806 39.858 38.000 0.087 0.000 1.228 315 I HN 0.611 nan 8.210 nan 0.000 0.436 316 D N 5.364 125.779 120.400 0.026 0.000 2.689 316 D HA -0.190 4.455 4.640 0.009 0.000 0.237 316 D C 1.128 177.459 176.300 0.052 0.000 1.148 316 D CA 1.610 55.637 54.000 0.045 0.000 0.656 316 D CB -0.851 39.998 40.800 0.082 0.000 1.050 316 D HN 1.182 nan 8.370 nan 0.000 0.426 317 G N -0.240 108.578 108.800 0.030 0.000 2.162 317 G HA2 -0.373 3.592 3.960 0.009 0.000 0.260 317 G HA3 -0.373 3.592 3.960 0.009 0.000 0.260 317 G C 0.286 175.178 174.900 -0.013 0.000 0.976 317 G CA 0.889 45.995 45.100 0.010 0.000 0.655 317 G HN 0.635 nan 8.290 nan 0.000 0.533 318 K N 0.904 121.294 120.400 -0.016 0.000 2.270 318 K HA 0.636 4.962 4.320 0.009 0.000 0.255 318 K C 0.472 176.922 176.600 -0.249 0.000 0.936 318 K CA -0.033 56.158 56.287 -0.158 0.000 0.809 318 K CB 1.213 33.584 32.500 -0.215 0.000 1.131 318 K HN 0.248 nan 8.250 nan 0.000 0.427 319 T N 0.188 114.554 114.554 -0.313 0.000 2.902 319 T HA 0.483 4.839 4.350 0.009 0.000 0.283 319 T C -0.808 173.651 174.700 -0.402 0.000 1.009 319 T CA -0.464 61.511 62.100 -0.208 0.000 1.051 319 T CB 0.525 69.347 68.868 -0.076 0.000 0.999 319 T HN 0.416 nan 8.240 nan 0.000 0.474 320 Y N -0.006 120.330 120.300 0.059 0.000 2.492 320 Y HA 0.435 4.991 4.550 0.009 0.000 0.346 320 Y C 0.109 176.049 175.900 0.067 0.000 0.997 320 Y CA -1.185 56.954 58.100 0.065 0.000 1.025 320 Y CB 2.264 40.775 38.460 0.085 0.000 1.263 320 Y HN 0.739 nan 8.280 nan 0.000 0.454 321 Q N 2.497 122.423 119.800 0.210 0.000 2.294 321 Q HA 0.451 4.797 4.340 0.009 0.000 0.257 321 Q C -1.041 175.059 176.000 0.167 0.000 0.955 321 Q CA -0.567 55.333 55.803 0.160 0.000 0.936 321 Q CB 1.036 29.838 28.738 0.107 0.000 1.188 321 Q HN 0.651 nan 8.270 nan 0.000 0.420 322 V N 4.964 124.974 119.914 0.159 0.000 2.599 322 V HA 0.020 4.145 4.120 0.009 0.000 0.300 322 V C 0.108 176.259 176.094 0.094 0.000 1.034 322 V CA 0.513 62.884 62.300 0.118 0.000 1.115 322 V CB 0.508 32.394 31.823 0.105 0.000 0.934 322 V HN 0.721 nan 8.190 nan 0.000 0.485 323 K N 6.040 126.481 120.400 0.069 0.000 2.292 323 K HA 0.455 4.780 4.320 0.009 0.000 0.257 323 K C -2.703 173.927 176.600 0.049 0.000 0.940 323 K CA -1.862 54.459 56.287 0.058 0.000 0.811 323 K CB 1.914 34.443 32.500 0.048 0.000 1.120 323 K HN 0.361 nan 8.250 nan 0.000 0.428 324 P HA 0.028 nan 4.420 nan 0.000 0.267 324 P C -0.385 176.941 177.300 0.043 0.000 1.200 324 P CA 0.042 63.177 63.100 0.057 0.000 0.772 324 P CB 0.418 32.151 31.700 0.055 0.000 0.855 325 I N 3.811 124.411 120.570 0.051 0.000 2.347 325 I HA 0.112 4.287 4.170 0.009 0.000 0.294 325 I C 2.023 178.132 176.117 -0.013 0.000 1.090 325 I CA -0.189 61.106 61.300 -0.008 0.000 1.314 325 I CB 0.447 38.400 38.000 -0.078 0.000 1.423 325 I HN 0.443 nan 8.210 nan 0.000 0.503 326 R N 5.174 125.667 120.500 -0.012 0.000 2.148 326 R HA -0.114 4.232 4.340 0.009 0.000 0.227 326 R C 0.746 177.037 176.300 -0.015 0.000 1.103 326 R CA 1.260 57.358 56.100 -0.002 0.000 0.983 326 R CB -0.283 30.017 30.300 0.002 0.000 0.874 326 R HN 0.673 nan 8.270 nan 0.000 0.451 327 N N 1.058 119.731 118.700 -0.045 0.000 2.279 327 N HA 0.128 4.873 4.740 0.009 0.000 0.226 327 N C -0.436 175.018 175.510 -0.094 0.000 1.126 327 N CA -0.124 52.895 53.050 -0.053 0.000 0.846 327 N CB 0.311 38.766 38.487 -0.053 0.000 1.050 327 N HN 0.215 nan 8.380 nan 0.000 0.502 328 L N 0.086 121.243 121.223 -0.110 0.000 2.333 328 L HA 0.505 4.850 4.340 0.009 0.000 0.269 328 L C -0.667 176.215 176.870 0.020 0.000 1.010 328 L CA -0.858 53.891 54.840 -0.152 0.000 0.818 328 L CB 1.698 43.475 42.059 -0.470 0.000 1.306 328 L HN 0.013 nan 8.230 nan 0.000 0.430 329 N N -0.317 118.430 118.700 0.079 0.000 2.494 329 N HA 0.567 5.312 4.740 0.009 0.000 0.270 329 N C -0.451 175.170 175.510 0.186 0.000 1.285 329 N CA -0.661 52.464 53.050 0.125 0.000 0.812 329 N CB 1.736 40.283 38.487 0.101 0.000 1.557 329 N HN 0.662 nan 8.380 nan 0.000 0.487 330 G N -0.868 108.015 108.800 0.138 0.000 2.563 330 G HA2 0.526 4.492 3.960 0.009 0.000 0.283 330 G HA3 0.526 4.492 3.960 0.009 0.000 0.283 330 G C -0.943 174.016 174.900 0.098 0.000 1.309 330 G CA 0.135 45.291 45.100 0.094 0.000 1.022 330 G HN 0.890 nan 8.290 nan 0.000 0.501 331 H N -3.077 115.972 119.070 -0.035 0.000 3.094 331 H HA 0.554 5.116 4.556 0.010 0.000 0.346 331 H C -0.201 175.059 175.328 -0.112 0.000 1.238 331 H CA -0.496 55.431 56.048 -0.201 0.000 1.209 331 H CB 0.497 29.831 29.762 -0.713 0.000 1.911 331 H HN 0.664 nan 8.280 nan 0.000 0.540 332 S N 1.768 117.381 115.700 -0.144 0.000 2.600 332 S HA 0.461 4.937 4.470 0.009 0.000 0.265 332 S C 0.039 174.544 174.600 -0.158 0.000 1.325 332 S CA -0.587 57.324 58.200 -0.481 0.000 1.002 332 S CB 0.419 63.277 63.200 -0.571 0.000 0.921 332 S HN 0.557 nan 8.310 nan 0.000 0.554 333 I N 1.039 121.498 120.570 -0.186 0.000 2.509 333 I HA 0.628 4.804 4.170 0.009 0.000 0.293 333 I C 0.641 176.756 176.117 -0.003 0.000 1.020 333 I CA -0.590 60.704 61.300 -0.009 0.000 1.088 333 I CB 2.129 40.156 38.000 0.045 0.000 1.267 333 I HN 0.905 nan 8.210 nan 0.000 0.430 334 G N 3.390 112.198 108.800 0.012 0.000 2.816 334 G HA2 0.365 4.331 3.960 0.009 0.000 0.288 334 G HA3 0.365 4.331 3.960 0.009 0.000 0.288 334 G C -1.320 173.603 174.900 0.038 0.000 1.334 334 G CA -0.548 44.560 45.100 0.013 0.000 0.978 334 G HN 0.528 nan 8.290 nan 0.000 0.493 335 Q N -0.413 119.420 119.800 0.056 0.000 2.262 335 Q HA 0.149 4.494 4.340 0.009 0.000 0.272 335 Q C -0.519 175.576 176.000 0.159 0.000 1.076 335 Q CA 0.162 55.977 55.803 0.020 0.000 0.905 335 Q CB -0.140 28.641 28.738 0.072 0.000 1.182 335 Q HN 0.559 nan 8.270 nan 0.000 0.390 336 Y N 0.929 121.271 120.300 0.070 0.000 4.324 336 Y HA -0.321 4.235 4.550 0.010 0.000 0.224 336 Y C 0.010 176.019 175.900 0.182 0.000 1.113 336 Y CA 1.247 59.405 58.100 0.097 0.000 1.887 336 Y CB -1.231 37.309 38.460 0.134 0.000 1.602 336 Y HN 0.624 nan 8.280 nan 0.000 0.654 337 R N 0.535 121.128 120.500 0.155 0.000 2.576 337 R HA 0.402 4.747 4.340 0.009 0.000 0.283 337 R C 0.767 177.085 176.300 0.031 0.000 1.493 337 R CA -0.518 55.589 56.100 0.012 0.000 1.170 337 R CB 0.189 30.257 30.300 -0.386 0.000 1.189 337 R HN 0.184 nan 8.270 nan 0.000 0.542 338 I N 1.645 122.261 120.570 0.076 0.000 2.361 338 I HA -0.147 4.028 4.170 0.009 0.000 0.251 338 I C 0.050 176.214 176.117 0.079 0.000 1.133 338 I CA 1.558 62.907 61.300 0.081 0.000 1.413 338 I CB -0.173 37.823 38.000 -0.007 0.000 1.073 338 I HN 0.521 nan 8.210 nan 0.000 0.424 339 H N 0.327 119.337 119.070 -0.100 0.000 2.792 339 H HA 0.595 5.157 4.556 0.009 0.000 0.298 339 H C 0.301 175.573 175.328 -0.092 0.000 1.042 339 H CA -0.370 55.625 56.048 -0.089 0.000 1.300 339 H CB 1.405 31.045 29.762 -0.203 0.000 1.431 339 H HN 0.150 nan 8.280 nan 0.000 0.496 340 A N 2.550 125.494 122.820 0.208 0.000 2.307 340 A HA 0.380 4.705 4.320 0.009 0.000 0.218 340 A C 1.728 179.361 177.584 0.082 0.000 1.228 340 A CA 0.545 52.591 52.037 0.016 0.000 0.857 340 A CB -0.156 18.809 19.000 -0.059 0.000 0.897 340 A HN 1.017 nan 8.150 nan 0.000 0.495 341 G N -0.892 108.091 108.800 0.305 0.000 2.253 341 G HA2 -0.176 3.789 3.960 0.009 0.000 0.209 341 G HA3 -0.176 3.789 3.960 0.009 0.000 0.209 341 G C 0.196 175.233 174.900 0.229 0.000 0.997 341 G CA 0.028 45.215 45.100 0.144 0.000 0.640 341 G HN 0.445 nan 8.290 nan 0.000 0.496 342 K N 1.837 122.373 120.400 0.227 0.000 2.156 342 K HA 0.567 4.892 4.320 0.009 0.000 0.271 342 K C 0.128 176.881 176.600 0.256 0.000 0.995 342 K CA 0.220 56.637 56.287 0.217 0.000 0.890 342 K CB 1.455 34.085 32.500 0.217 0.000 1.073 342 K HN 0.326 nan 8.250 nan 0.000 0.454 343 T N -1.699 112.989 114.554 0.223 0.000 2.855 343 T HA 0.404 4.759 4.350 0.009 0.000 0.281 343 T C -0.159 174.622 174.700 0.135 0.000 1.007 343 T CA -0.861 61.347 62.100 0.180 0.000 1.009 343 T CB 1.286 70.264 68.868 0.184 0.000 0.983 343 T HN 0.122 nan 8.240 nan 0.000 0.455 344 V N 5.209 125.186 119.914 0.105 0.000 2.294 344 V HA 0.382 4.507 4.120 0.009 0.000 0.272 344 V C -1.960 174.158 176.094 0.041 0.000 1.027 344 V CA -1.939 60.385 62.300 0.040 0.000 0.823 344 V CB 0.623 32.445 31.823 -0.003 0.000 1.030 344 V HN 0.827 nan 8.190 nan 0.000 0.457 345 P HA 0.202 nan 4.420 nan 0.000 0.272 345 P C 0.487 177.806 177.300 0.031 0.000 1.223 345 P CA 0.031 63.153 63.100 0.036 0.000 0.784 345 P CB 1.209 32.925 31.700 0.026 0.000 0.923 346 I N -0.772 119.824 120.570 0.043 0.000 4.009 346 I HA 0.260 4.435 4.170 0.009 0.000 0.331 346 I C 0.087 176.226 176.117 0.037 0.000 1.462 346 I CA -0.506 60.821 61.300 0.044 0.000 1.117 346 I CB 0.458 38.502 38.000 0.074 0.000 1.091 346 I HN -0.001 nan 8.210 nan 0.000 0.410 347 V N -1.066 118.866 119.914 0.030 0.000 3.160 347 V HA 0.548 4.673 4.120 0.009 0.000 0.310 347 V C -0.072 176.033 176.094 0.018 0.000 1.181 347 V CA -1.076 61.239 62.300 0.025 0.000 1.047 347 V CB 1.585 33.422 31.823 0.023 0.000 1.068 347 V HN 0.380 nan 8.190 nan 0.000 0.441 348 K N 0.510 120.920 120.400 0.016 0.000 2.230 348 K HA 0.612 4.938 4.320 0.009 0.000 0.253 348 K C 0.824 177.430 176.600 0.011 0.000 1.008 348 K CA 0.367 56.660 56.287 0.011 0.000 0.910 348 K CB 0.414 32.920 32.500 0.010 0.000 0.994 348 K HN 2.280 nan 8.250 nan 0.000 0.495 349 G N -0.011 108.794 108.800 0.009 0.000 2.159 349 G HA2 -0.176 3.790 3.960 0.009 0.000 0.227 349 G HA3 -0.176 3.790 3.960 0.009 0.000 0.227 349 G C 0.372 175.279 174.900 0.011 0.000 0.986 349 G CA -0.205 44.900 45.100 0.009 0.000 0.651 349 G HN 0.999 nan 8.290 nan 0.000 0.523 350 G N -0.564 108.244 108.800 0.012 0.000 2.509 350 G HA2 0.576 4.541 3.960 0.009 0.000 0.269 350 G HA3 0.576 4.541 3.960 0.009 0.000 0.269 350 G C -0.058 174.851 174.900 0.015 0.000 1.416 350 G CA -0.320 44.790 45.100 0.016 0.000 1.052 350 G HN 0.419 nan 8.290 nan 0.000 0.542 351 E N -0.589 119.623 120.200 0.020 0.000 2.331 351 E HA 0.395 4.750 4.350 0.009 0.000 0.272 351 E C 0.582 177.191 176.600 0.013 0.000 1.036 351 E CA -0.260 56.152 56.400 0.020 0.000 0.864 351 E CB 1.596 31.313 29.700 0.029 0.000 1.035 351 E HN 0.402 nan 8.360 nan 0.000 0.408 352 A N 2.921 125.747 122.820 0.010 0.000 2.276 352 A HA 0.017 4.342 4.320 0.009 0.000 0.212 352 A C 0.604 178.192 177.584 0.007 0.000 1.230 352 A CA -0.103 51.936 52.037 0.004 0.000 0.844 352 A CB -0.399 18.602 19.000 0.002 0.000 0.860 352 A HN 0.543 nan 8.150 nan 0.000 0.486 353 T N 1.678 116.242 114.554 0.017 0.000 2.891 353 T HA 0.055 4.411 4.350 0.009 0.000 0.296 353 T C 0.518 175.228 174.700 0.017 0.000 1.025 353 T CA 0.653 62.769 62.100 0.025 0.000 1.149 353 T CB 0.173 69.067 68.868 0.044 0.000 1.007 353 T HN 0.492 nan 8.240 nan 0.000 0.528 354 R N 2.248 122.758 120.500 0.016 0.000 2.500 354 R HA 0.426 4.771 4.340 0.009 0.000 0.277 354 R C 0.468 176.784 176.300 0.026 0.000 1.026 354 R CA -0.721 55.380 56.100 0.001 0.000 1.058 354 R CB 0.822 31.117 30.300 -0.009 0.000 1.078 354 R HN 0.577 nan 8.270 nan 0.000 0.509 355 M N 1.899 121.495 119.600 -0.006 0.000 2.238 355 M HA 0.099 4.585 4.480 0.009 0.000 0.347 355 M C -0.113 176.216 176.300 0.049 0.000 1.173 355 M CA 0.902 56.228 55.300 0.044 0.000 1.147 355 M CB 0.711 33.255 32.600 -0.093 0.000 1.547 355 M HN 0.380 nan 8.290 nan 0.000 0.455 356 E N 0.945 121.212 120.200 0.113 0.000 2.277 356 E HA 0.234 4.589 4.350 0.009 0.000 0.266 356 E C -1.129 175.507 176.600 0.059 0.000 0.901 356 E CA -0.855 55.580 56.400 0.057 0.000 0.782 356 E CB 1.877 31.614 29.700 0.062 0.000 1.228 356 E HN 0.544 nan 8.360 nan 0.000 0.424 357 E N 0.394 120.605 120.200 0.017 0.000 2.529 357 E HA 0.021 4.376 4.350 0.009 0.000 0.259 357 E C 0.593 177.251 176.600 0.097 0.000 0.966 357 E CA 1.198 57.619 56.400 0.036 0.000 0.937 357 E CB 0.086 29.797 29.700 0.018 0.000 0.923 357 E HN 0.759 nan 8.360 nan 0.000 0.468 358 G N 3.607 112.491 108.800 0.141 0.000 2.217 358 G HA2 -0.278 3.687 3.960 0.009 0.000 0.246 358 G HA3 -0.278 3.687 3.960 0.009 0.000 0.246 358 G C 0.042 175.055 174.900 0.188 0.000 0.990 358 G CA 0.255 45.495 45.100 0.234 0.000 0.627 358 G HN 0.606 nan 8.290 nan 0.000 0.522 359 E N -0.291 119.976 120.200 0.113 0.000 2.374 359 E HA 0.530 4.885 4.350 0.009 0.000 0.260 359 E C -0.234 176.358 176.600 -0.014 0.000 1.101 359 E CA -0.245 56.167 56.400 0.020 0.000 0.907 359 E CB 1.907 31.603 29.700 -0.007 0.000 1.014 359 E HN 0.141 nan 8.360 nan 0.000 0.427 360 V N 2.343 122.150 119.914 -0.178 0.000 2.656 360 V HA 0.340 4.465 4.120 0.009 0.000 0.307 360 V C -1.327 174.552 176.094 -0.360 0.000 1.051 360 V CA -0.716 61.466 62.300 -0.197 0.000 0.893 360 V CB 0.985 32.681 31.823 -0.211 0.000 0.999 360 V HN 0.549 nan 8.190 nan 0.000 0.426 361 Y N 1.659 121.881 120.300 -0.131 0.000 2.442 361 Y HA 0.704 5.258 4.550 0.007 0.000 0.344 361 Y C 0.337 176.113 175.900 -0.206 0.000 0.976 361 Y CA -0.700 57.306 58.100 -0.158 0.000 1.040 361 Y CB 2.186 40.572 38.460 -0.123 0.000 1.228 361 Y HN 0.697 nan 8.280 nan 0.000 0.451 362 A N 4.763 127.455 122.820 -0.213 0.000 2.310 362 A HA 0.532 4.857 4.320 0.009 0.000 0.300 362 A C -0.759 176.724 177.584 -0.170 0.000 1.269 362 A CA -0.399 51.477 52.037 -0.269 0.000 0.909 362 A CB -0.383 18.221 19.000 -0.661 0.000 1.144 362 A HN 0.543 nan 8.150 nan 0.000 0.540 363 I N 3.786 124.320 120.570 -0.059 0.000 2.291 363 I HA 0.229 4.405 4.170 0.009 0.000 0.290 363 I C 0.291 176.382 176.117 -0.045 0.000 1.050 363 I CA 0.146 61.423 61.300 -0.039 0.000 1.245 363 I CB 0.098 38.086 38.000 -0.019 0.000 1.405 363 I HN 0.835 nan 8.210 nan 0.000 0.478 364 E N 4.352 124.517 120.200 -0.058 0.000 2.266 364 E HA 0.719 5.074 4.350 0.009 0.000 0.268 364 E C -0.797 175.727 176.600 -0.128 0.000 0.879 364 E CA -0.844 55.477 56.400 -0.132 0.000 0.762 364 E CB 2.478 32.086 29.700 -0.153 0.000 1.199 364 E HN 0.457 nan 8.360 nan 0.000 0.422 365 T N -0.297 114.116 114.554 -0.236 0.000 2.906 365 T HA 0.683 5.038 4.350 0.009 0.000 0.295 365 T C -1.086 173.409 174.700 -0.342 0.000 1.061 365 T CA -0.741 61.277 62.100 -0.137 0.000 1.000 365 T CB 0.731 69.578 68.868 -0.035 0.000 1.103 365 T HN 0.368 nan 8.240 nan 0.000 0.486 366 F N 0.467 120.395 119.950 -0.037 0.000 2.547 366 F HA 0.722 5.254 4.527 0.009 0.000 0.316 366 F C 0.673 176.444 175.800 -0.049 0.000 1.121 366 F CA -0.595 57.367 58.000 -0.063 0.000 0.911 366 F CB 2.604 41.551 39.000 -0.088 0.000 1.179 366 F HN 1.072 nan 8.300 nan 0.000 0.443 367 G N 0.561 109.423 108.800 0.104 0.000 2.481 367 G HA2 0.589 4.554 3.960 0.009 0.000 0.315 367 G HA3 0.589 4.554 3.960 0.009 0.000 0.315 367 G C -1.535 173.384 174.900 0.032 0.000 1.231 367 G CA -0.774 44.358 45.100 0.053 0.000 0.968 367 G HN 0.628 nan 8.290 nan 0.000 0.482 368 S N -1.198 114.510 115.700 0.013 0.000 2.564 368 S HA 0.594 5.069 4.470 0.009 0.000 0.274 368 S C 0.900 175.471 174.600 -0.049 0.000 1.124 368 S CA 0.167 58.354 58.200 -0.023 0.000 0.869 368 S CB 1.687 64.867 63.200 -0.033 0.000 1.105 368 S HN 1.099 nan 8.310 nan 0.000 0.472 369 T N 0.504 114.978 114.554 -0.135 0.000 3.086 369 T HA 0.385 4.740 4.350 0.009 0.000 0.250 369 T C 1.006 175.605 174.700 -0.168 0.000 1.074 369 T CA 0.387 62.303 62.100 -0.306 0.000 0.988 369 T CB -0.021 68.348 68.868 -0.832 0.000 0.988 369 T HN 0.624 nan 8.240 nan 0.000 0.530 370 G N 1.324 110.067 108.800 -0.094 0.000 3.182 370 G HA2 0.318 4.283 3.960 0.009 0.000 0.167 370 G HA3 0.318 4.283 3.960 0.009 0.000 0.167 370 G C 0.839 175.742 174.900 0.005 0.000 1.537 370 G CA -0.555 44.519 45.100 -0.044 0.000 1.046 370 G HN 0.092 nan 8.290 nan 0.000 0.580 371 K N 0.194 120.593 120.400 -0.002 0.000 2.296 371 K HA 0.077 4.402 4.320 0.009 0.000 0.200 371 K C 1.588 178.191 176.600 0.006 0.000 1.048 371 K CA 0.872 57.165 56.287 0.010 0.000 0.966 371 K CB 0.053 32.557 32.500 0.008 0.000 0.754 371 K HN 0.914 nan 8.250 nan 0.000 0.466 372 G N 1.053 109.848 108.800 -0.008 0.000 2.147 372 G HA2 -0.218 3.748 3.960 0.009 0.000 0.244 372 G HA3 -0.218 3.748 3.960 0.009 0.000 0.244 372 G C -0.108 174.777 174.900 -0.024 0.000 1.005 372 G CA 0.298 45.392 45.100 -0.011 0.000 0.713 372 G HN 0.114 nan 8.290 nan 0.000 0.515 373 V N -0.083 119.812 119.914 -0.031 0.000 2.841 373 V HA 0.761 4.886 4.120 0.009 0.000 0.310 373 V C 0.466 176.529 176.094 -0.052 0.000 1.090 373 V CA -0.456 61.822 62.300 -0.037 0.000 0.930 373 V CB 2.123 33.941 31.823 -0.008 0.000 1.014 373 V HN 1.052 nan 8.190 nan 0.000 0.425 374 V N 1.038 120.892 119.914 -0.100 0.000 2.732 374 V HA 0.777 4.902 4.120 0.009 0.000 0.310 374 V C -0.465 175.576 176.094 -0.087 0.000 1.053 374 V CA -0.398 61.802 62.300 -0.167 0.000 0.957 374 V CB 1.741 33.396 31.823 -0.280 0.000 1.018 374 V HN 1.083 nan 8.190 nan 0.000 0.452 375 H N -0.317 118.689 119.070 -0.106 0.000 2.797 375 H HA 0.589 5.151 4.556 0.009 0.000 0.372 375 H C -1.472 173.802 175.328 -0.090 0.000 1.168 375 H CA -0.908 55.087 56.048 -0.088 0.000 1.163 375 H CB 1.828 31.547 29.762 -0.071 0.000 1.778 375 H HN 0.629 nan 8.280 nan 0.000 0.551 376 D N 1.159 121.569 120.400 0.017 0.000 2.424 376 D HA 0.260 4.906 4.640 0.009 0.000 0.244 376 D C -0.306 176.020 176.300 0.044 0.000 1.134 376 D CA 0.871 54.854 54.000 -0.028 0.000 0.881 376 D CB 1.007 41.797 40.800 -0.016 0.000 1.191 376 D HN 0.542 nan 8.370 nan 0.000 0.445 377 D N 0.612 120.992 120.400 -0.033 0.000 2.623 377 D HA 0.423 5.068 4.640 0.009 0.000 0.241 377 D C -0.278 176.015 176.300 -0.012 0.000 1.241 377 D CA -0.365 53.642 54.000 0.011 0.000 0.788 377 D CB 0.985 41.775 40.800 -0.016 0.000 1.413 377 D HN 0.344 nan 8.370 nan 0.000 0.429 378 M N -0.559 119.046 119.600 0.008 0.000 7.319 378 M HA -0.220 4.265 4.480 0.009 0.000 0.157 378 M C -0.145 176.178 176.300 0.038 0.000 0.480 378 M CA 0.677 55.987 55.300 0.018 0.000 1.311 378 M CB -0.696 31.908 32.600 0.006 0.000 0.421 378 M HN 0.546 nan 8.290 nan 0.000 0.200 379 E N 0.073 120.312 120.200 0.065 0.000 2.404 379 E HA 0.251 4.607 4.350 0.009 0.000 0.261 379 E C -0.819 175.825 176.600 0.073 0.000 1.074 379 E CA -0.404 56.042 56.400 0.076 0.000 0.917 379 E CB 1.126 30.884 29.700 0.097 0.000 0.965 379 E HN 0.490 nan 8.360 nan 0.000 0.433 380 C N 2.908 122.242 119.300 0.057 0.000 2.463 380 C HA 0.324 4.789 4.460 0.009 0.000 0.380 380 C C 1.404 176.421 174.990 0.046 0.000 1.264 380 C CA 0.284 59.294 59.018 -0.012 0.000 2.161 380 C CB -0.082 27.599 27.740 -0.100 0.000 2.515 380 C HN 0.802 nan 8.230 nan 0.000 0.565 381 S N 2.129 117.822 115.700 -0.010 0.000 2.663 381 S HA 0.220 4.696 4.470 0.009 0.000 0.247 381 S C -0.071 174.481 174.600 -0.080 0.000 1.074 381 S CA -0.013 58.223 58.200 0.060 0.000 0.955 381 S CB -0.233 62.987 63.200 0.033 0.000 0.901 381 S HN 0.850 nan 8.310 nan 0.000 0.505 382 H N 0.723 119.506 119.070 -0.478 0.000 2.467 382 H HA 0.725 5.286 4.556 0.009 0.000 0.326 382 H C -1.367 173.454 175.328 -0.845 0.000 1.094 382 H CA -0.358 55.356 56.048 -0.556 0.000 1.253 382 H CB 0.546 30.015 29.762 -0.488 0.000 1.439 382 H HN 0.300 nan 8.280 nan 0.000 0.479 383 Y N 1.203 121.195 120.300 -0.514 0.000 2.581 383 Y HA 0.489 5.045 4.550 0.009 0.000 0.345 383 Y C -0.387 175.097 175.900 -0.692 0.000 1.036 383 Y CA -1.015 56.751 58.100 -0.557 0.000 1.042 383 Y CB 2.110 40.054 38.460 -0.860 0.000 1.289 383 Y HN 0.483 nan 8.280 nan 0.000 0.471 384 M N 1.983 121.553 119.600 -0.051 0.000 2.365 384 M HA 0.322 4.807 4.480 0.009 0.000 0.288 384 M C -1.648 174.814 176.300 0.269 0.000 1.152 384 M CA -0.688 54.668 55.300 0.093 0.000 0.948 384 M CB 1.875 34.489 32.600 0.023 0.000 1.729 384 M HN 0.707 nan 8.290 nan 0.000 0.487 385 K N 2.749 123.354 120.400 0.342 0.000 2.489 385 K HA 0.039 4.364 4.320 0.009 0.000 0.278 385 K C -0.201 176.531 176.600 0.219 0.000 1.000 385 K CA 0.026 56.469 56.287 0.260 0.000 1.012 385 K CB 0.467 33.105 32.500 0.231 0.000 0.903 385 K HN 0.695 nan 8.250 nan 0.000 0.485 386 N N 4.132 122.936 118.700 0.173 0.000 2.468 386 N HA -0.096 4.650 4.740 0.009 0.000 0.265 386 N C 0.442 176.058 175.510 0.177 0.000 1.199 386 N CA 0.308 53.457 53.050 0.166 0.000 0.928 386 N CB 0.259 38.812 38.487 0.110 0.000 1.059 386 N HN 0.603 nan 8.380 nan 0.000 0.467 387 F N 3.287 123.281 119.950 0.072 0.000 2.234 387 F HA -0.076 4.456 4.527 0.009 0.000 0.299 387 F C 1.410 177.242 175.800 0.054 0.000 1.087 387 F CA 1.244 59.285 58.000 0.069 0.000 1.340 387 F CB 0.396 39.436 39.000 0.068 0.000 1.031 387 F HN 0.513 nan 8.300 nan 0.000 0.500 388 D N -0.200 120.321 120.400 0.202 0.000 2.348 388 D HA 0.059 4.704 4.640 0.009 0.000 0.211 388 D C 0.372 176.696 176.300 0.039 0.000 0.998 388 D CA 0.395 54.468 54.000 0.121 0.000 0.873 388 D CB 0.136 41.020 40.800 0.139 0.000 0.925 388 D HN -0.028 nan 8.370 nan 0.000 0.524 389 V N 1.130 121.061 119.914 0.028 0.000 2.530 389 V HA 0.424 4.550 4.120 0.009 0.000 0.282 389 V C 1.245 177.330 176.094 -0.014 0.000 1.048 389 V CA -0.388 61.919 62.300 0.012 0.000 0.997 389 V CB 1.299 33.136 31.823 0.022 0.000 0.987 389 V HN 0.014 nan 8.190 nan 0.000 0.477 390 G N 2.145 110.943 108.800 -0.005 0.000 2.531 390 G HA2 0.312 4.277 3.960 0.009 0.000 0.281 390 G HA3 0.312 4.277 3.960 0.009 0.000 0.281 390 G C -0.327 174.590 174.900 0.028 0.000 1.382 390 G CA -0.662 44.442 45.100 0.007 0.000 1.045 390 G HN 0.882 nan 8.290 nan 0.000 0.533 391 H N -1.385 117.665 119.070 -0.033 0.000 3.094 391 H HA 0.268 4.829 4.556 0.009 0.000 0.320 391 H C -0.444 174.875 175.328 -0.014 0.000 1.000 391 H CA 0.385 56.418 56.048 -0.026 0.000 1.413 391 H CB 0.335 30.081 29.762 -0.028 0.000 1.405 391 H HN 0.110 nan 8.280 nan 0.000 0.586 392 V N 8.495 128.051 119.914 -0.596 0.000 2.443 392 V HA 0.274 4.399 4.120 0.009 0.000 0.293 392 V C -2.124 173.603 176.094 -0.612 0.000 1.021 392 V CA -1.787 60.231 62.300 -0.471 0.000 0.848 392 V CB 1.403 33.106 31.823 -0.200 0.000 0.998 392 V HN 0.845 nan 8.190 nan 0.000 0.424 393 P HA 0.398 nan 4.420 nan 0.000 0.271 393 P C -0.727 176.509 177.300 -0.106 0.000 1.226 393 P CA 0.209 63.186 63.100 -0.204 0.000 0.765 393 P CB 0.466 32.145 31.700 -0.035 0.000 0.835 394 I N 3.816 124.350 120.570 -0.060 0.000 2.498 394 I HA 0.336 4.511 4.170 0.009 0.000 0.290 394 I C 1.169 177.285 176.117 -0.001 0.000 1.032 394 I CA -0.703 60.580 61.300 -0.029 0.000 1.073 394 I CB 2.647 40.631 38.000 -0.027 0.000 1.251 394 I HN 0.241 nan 8.210 nan 0.000 0.426 395 R N 3.815 124.317 120.500 0.003 0.000 2.225 395 R HA 0.316 4.661 4.340 0.009 0.000 0.194 395 R C 0.097 176.406 176.300 0.015 0.000 0.957 395 R CA -0.057 56.050 56.100 0.011 0.000 1.042 395 R CB 0.203 30.509 30.300 0.009 0.000 1.004 395 R HN 0.457 nan 8.270 nan 0.000 0.509 396 L N 3.338 124.569 121.223 0.014 0.000 2.628 396 L HA -0.009 4.337 4.340 0.009 0.000 0.274 396 L C -1.537 175.350 176.870 0.029 0.000 1.209 396 L CA -1.022 53.829 54.840 0.019 0.000 0.930 396 L CB 0.323 42.393 42.059 0.018 0.000 1.183 396 L HN -0.074 nan 8.230 nan 0.000 0.492 397 P HA -0.090 nan 4.420 nan 0.000 0.216 397 P C 1.295 178.633 177.300 0.063 0.000 1.153 397 P CA 1.337 64.459 63.100 0.037 0.000 0.844 397 P CB 0.157 31.868 31.700 0.019 0.000 0.787 398 R N -0.975 119.561 120.500 0.059 0.000 2.115 398 R HA 0.004 4.350 4.340 0.009 0.000 0.226 398 R C 2.221 178.588 176.300 0.111 0.000 1.100 398 R CA 1.563 57.718 56.100 0.093 0.000 0.980 398 R CB -1.181 29.161 30.300 0.071 0.000 0.875 398 R HN 0.190 nan 8.270 nan 0.000 0.445 399 T N 1.163 115.761 114.554 0.073 0.000 2.777 399 T HA -0.134 4.221 4.350 0.009 0.000 0.266 399 T C 1.698 176.425 174.700 0.045 0.000 1.040 399 T CA 1.138 63.272 62.100 0.056 0.000 1.141 399 T CB -0.027 68.864 68.868 0.037 0.000 0.868 399 T HN 0.252 nan 8.240 nan 0.000 0.444 400 K N 0.262 120.692 120.400 0.049 0.000 2.026 400 K HA -0.233 4.093 4.320 0.009 0.000 0.208 400 K C 2.298 178.929 176.600 0.051 0.000 1.048 400 K CA 1.710 58.021 56.287 0.039 0.000 0.929 400 K CB -0.223 32.304 32.500 0.046 0.000 0.713 400 K HN 0.415 nan 8.250 nan 0.000 0.439 401 H N 0.401 119.471 119.070 -0.000 0.000 2.353 401 H HA -0.136 4.425 4.556 0.009 0.000 0.300 401 H C 1.912 177.230 175.328 -0.018 0.000 1.090 401 H CA 1.852 57.895 56.048 -0.007 0.000 1.327 401 H CB -0.202 29.560 29.762 0.001 0.000 1.383 401 H HN 0.210 nan 8.280 nan 0.000 0.508 402 L N -0.189 120.994 121.223 -0.066 0.000 2.046 402 L HA -0.077 4.268 4.340 0.009 0.000 0.208 402 L C 2.225 178.999 176.870 -0.159 0.000 1.077 402 L CA 1.460 56.221 54.840 -0.133 0.000 0.747 402 L CB -0.919 41.143 42.059 0.005 0.000 0.896 402 L HN 0.435 nan 8.230 nan 0.000 0.432 403 L N -0.060 121.112 121.223 -0.086 0.000 2.083 403 L HA -0.191 4.154 4.340 0.009 0.000 0.209 403 L C 2.182 178.984 176.870 -0.112 0.000 1.083 403 L CA 1.644 56.441 54.840 -0.072 0.000 0.752 403 L CB -1.078 40.962 42.059 -0.031 0.000 0.899 403 L HN 0.369 nan 8.230 nan 0.000 0.433 404 N N -0.655 117.959 118.700 -0.143 0.000 2.120 404 N HA -0.135 4.611 4.740 0.009 0.000 0.188 404 N C 1.921 177.289 175.510 -0.236 0.000 1.024 404 N CA 1.622 54.577 53.050 -0.158 0.000 0.852 404 N CB -0.517 37.892 38.487 -0.129 0.000 1.003 404 N HN 0.268 nan 8.380 nan 0.000 0.424 405 V N 1.654 121.357 119.914 -0.351 0.000 2.332 405 V HA -0.191 3.934 4.120 0.009 0.000 0.248 405 V C 2.225 178.107 176.094 -0.354 0.000 1.055 405 V CA 1.255 63.335 62.300 -0.366 0.000 1.038 405 V CB -0.404 31.176 31.823 -0.404 0.000 0.651 405 V HN 0.225 nan 8.190 nan 0.000 0.450 406 I N 0.223 120.628 120.570 -0.275 0.000 2.252 406 I HA -0.194 3.981 4.170 0.009 0.000 0.245 406 I C 2.351 178.374 176.117 -0.157 0.000 1.102 406 I CA 1.365 62.541 61.300 -0.207 0.000 1.385 406 I CB -0.474 37.422 38.000 -0.174 0.000 1.064 406 I HN 0.333 nan 8.210 nan 0.000 0.414 407 N N 0.762 119.382 118.700 -0.134 0.000 2.188 407 N HA -0.166 4.580 4.740 0.009 0.000 0.184 407 N C 1.718 177.136 175.510 -0.154 0.000 1.018 407 N CA 1.250 54.239 53.050 -0.102 0.000 0.858 407 N CB -0.204 38.237 38.487 -0.077 0.000 0.989 407 N HN 0.457 nan 8.380 nan 0.000 0.426 408 E N 0.137 120.214 120.200 -0.206 0.000 2.107 408 E HA 0.014 4.369 4.350 0.009 0.000 0.191 408 E C 1.199 177.623 176.600 -0.294 0.000 0.982 408 E CA 0.648 56.918 56.400 -0.217 0.000 0.809 408 E CB 0.087 29.661 29.700 -0.210 0.000 0.756 408 E HN 0.391 nan 8.360 nan 0.000 0.459 409 N N -0.853 117.549 118.700 -0.496 0.000 2.454 409 N HA 0.041 4.787 4.740 0.009 0.000 0.177 409 N C 0.955 176.031 175.510 -0.723 0.000 1.049 409 N CA 0.658 53.257 53.050 -0.752 0.000 0.887 409 N CB 0.418 38.146 38.487 -1.264 0.000 1.095 409 N HN 0.096 nan 8.380 nan 0.000 0.446 410 F N 0.210 120.133 119.950 -0.045 0.000 2.711 410 F HA 0.355 4.887 4.527 0.009 0.000 0.296 410 F C 1.861 177.692 175.800 0.052 0.000 1.096 410 F CA 0.193 58.229 58.000 0.060 0.000 1.280 410 F CB -0.511 38.561 39.000 0.121 0.000 1.060 410 F HN -0.033 nan 8.300 nan 0.000 0.608 411 G N 1.450 110.310 108.800 0.099 0.000 2.629 411 G HA2 -0.421 3.544 3.960 0.009 0.000 0.313 411 G HA3 -0.421 3.544 3.960 0.009 0.000 0.313 411 G C 1.134 176.122 174.900 0.146 0.000 1.217 411 G CA 1.405 46.527 45.100 0.037 0.000 0.994 411 G HN 0.488 nan 8.290 nan 0.000 0.549 412 T N -0.256 114.384 114.554 0.143 0.000 3.122 412 T HA 0.599 4.954 4.350 0.009 0.000 0.250 412 T C 1.114 176.005 174.700 0.318 0.000 1.067 412 T CA 0.478 62.725 62.100 0.246 0.000 0.966 412 T CB -0.079 68.963 68.868 0.291 0.000 1.002 412 T HN 0.532 nan 8.240 nan 0.000 0.542 413 L N 1.722 123.147 121.223 0.336 0.000 2.418 413 L HA 0.631 4.977 4.340 0.009 0.000 0.265 413 L C 0.960 178.040 176.870 0.349 0.000 1.143 413 L CA -1.089 53.956 54.840 0.342 0.000 0.809 413 L CB 0.445 42.724 42.059 0.368 0.000 1.124 413 L HN 0.199 nan 8.230 nan 0.000 0.456 414 A N 2.256 125.216 122.820 0.233 0.000 2.386 414 A HA 0.590 4.916 4.320 0.009 0.000 0.248 414 A C -0.585 177.033 177.584 0.056 0.000 1.082 414 A CA -0.047 52.017 52.037 0.044 0.000 0.789 414 A CB 0.163 19.090 19.000 -0.121 0.000 1.025 414 A HN 0.572 nan 8.150 nan 0.000 0.490 415 F N -0.676 119.088 119.950 -0.310 0.000 2.692 415 F HA 0.730 5.262 4.527 0.009 0.000 0.320 415 F C -0.214 175.249 175.800 -0.562 0.000 1.123 415 F CA -1.338 56.300 58.000 -0.604 0.000 0.961 415 F CB 0.486 38.720 39.000 -1.277 0.000 1.383 415 F HN 0.853 nan 8.300 nan 0.000 0.483 416 C N -0.349 118.657 119.300 -0.490 0.000 3.108 416 C HA 0.639 5.105 4.460 0.009 0.000 0.321 416 C C 1.274 176.258 174.990 -0.010 0.000 1.357 416 C CA -0.864 57.931 59.018 -0.373 0.000 1.562 416 C CB 1.826 29.128 27.740 -0.730 0.000 2.003 416 C HN 1.054 nan 8.230 nan 0.000 0.460 417 R N 0.002 120.546 120.500 0.074 0.000 2.096 417 R HA -0.021 4.325 4.340 0.009 0.000 0.235 417 R C 2.410 178.805 176.300 0.159 0.000 1.127 417 R CA 1.543 57.743 56.100 0.167 0.000 0.968 417 R CB -0.220 30.249 30.300 0.281 0.000 0.861 417 R HN 0.686 nan 8.270 nan 0.000 0.440 418 R N -0.524 120.034 120.500 0.097 0.000 2.127 418 R HA -0.157 4.188 4.340 0.009 0.000 0.238 418 R C 1.600 178.107 176.300 0.344 0.000 1.134 418 R CA 1.268 57.476 56.100 0.179 0.000 0.975 418 R CB -0.130 30.249 30.300 0.131 0.000 0.865 418 R HN 0.291 nan 8.270 nan 0.000 0.447 419 W N 0.661 122.004 121.300 0.072 0.000 2.519 419 W HA 0.008 4.673 4.660 0.008 0.000 0.266 419 W C 1.742 178.344 176.519 0.138 0.000 1.253 419 W CA 0.444 57.862 57.345 0.123 0.000 1.274 419 W CB -0.540 28.998 29.460 0.130 0.000 1.114 419 W HN 0.081 nan 8.180 nan 0.000 0.596 420 L N -0.375 120.988 121.223 0.233 0.000 2.131 420 L HA -0.139 4.206 4.340 0.009 0.000 0.206 420 L C 2.083 178.967 176.870 0.024 0.000 1.087 420 L CA 1.046 55.876 54.840 -0.017 0.000 0.767 420 L CB -0.762 40.990 42.059 -0.512 0.000 0.917 420 L HN -0.193 nan 8.230 nan 0.000 0.441 421 D N 0.681 121.158 120.400 0.128 0.000 2.123 421 D HA -0.202 4.443 4.640 0.009 0.000 0.196 421 D C 2.166 178.551 176.300 0.142 0.000 0.992 421 D CA 1.381 55.496 54.000 0.192 0.000 0.833 421 D CB -0.210 40.720 40.800 0.216 0.000 0.954 421 D HN 0.437 nan 8.370 nan 0.000 0.455 422 R N 0.778 121.365 120.500 0.146 0.000 2.189 422 R HA 0.008 4.353 4.340 0.009 0.000 0.223 422 R C 1.913 178.248 176.300 0.059 0.000 1.092 422 R CA 0.640 56.800 56.100 0.100 0.000 0.989 422 R CB -0.573 29.785 30.300 0.098 0.000 0.876 422 R HN 0.193 nan 8.270 nan 0.000 0.457 423 L N 0.788 122.046 121.223 0.058 0.000 2.599 423 L HA 0.261 4.606 4.340 0.009 0.000 0.230 423 L C 0.946 177.837 176.870 0.036 0.000 1.141 423 L CA 0.563 55.414 54.840 0.018 0.000 0.877 423 L CB 0.141 42.190 42.059 -0.017 0.000 1.009 423 L HN 0.652 nan 8.230 nan 0.000 0.447 424 G N -0.580 108.258 108.800 0.064 0.000 2.157 424 G HA2 -0.204 3.761 3.960 0.009 0.000 0.248 424 G HA3 -0.204 3.761 3.960 0.009 0.000 0.248 424 G C 0.096 175.060 174.900 0.108 0.000 0.979 424 G CA -0.344 44.801 45.100 0.075 0.000 0.650 424 G HN 0.298 nan 8.290 nan 0.000 0.529 425 E N 0.878 121.155 120.200 0.128 0.000 2.354 425 E HA 0.562 4.918 4.350 0.009 0.000 0.269 425 E C 0.550 177.349 176.600 0.331 0.000 1.036 425 E CA 0.669 57.190 56.400 0.200 0.000 0.876 425 E CB 1.590 31.355 29.700 0.109 0.000 1.009 425 E HN 0.822 nan 8.360 nan 0.000 0.416 426 S N 0.473 116.359 115.700 0.310 0.000 2.618 426 S HA 0.471 4.946 4.470 0.009 0.000 0.277 426 S C -0.608 174.067 174.600 0.126 0.000 1.138 426 S CA -1.104 57.227 58.200 0.219 0.000 0.844 426 S CB 1.665 64.925 63.200 0.101 0.000 1.127 426 S HN 0.472 nan 8.310 nan 0.000 0.474 427 K N 0.126 120.488 120.400 -0.063 0.000 3.150 427 K HA -0.212 4.113 4.320 0.009 0.000 0.267 427 K C -0.337 176.263 176.600 -0.001 0.000 1.028 427 K CA 1.231 57.477 56.287 -0.068 0.000 0.753 427 K CB -2.294 30.203 32.500 -0.005 0.000 1.288 427 K HN 0.860 nan 8.250 nan 0.000 0.473 428 Y N -3.398 116.923 120.300 0.036 0.000 2.481 428 Y HA 0.333 4.889 4.550 0.009 0.000 0.247 428 Y C 1.299 177.206 175.900 0.012 0.000 1.151 428 Y CA -0.607 57.513 58.100 0.034 0.000 1.238 428 Y CB -0.011 38.475 38.460 0.045 0.000 1.179 428 Y HN 0.071 nan 8.280 nan 0.000 0.524 429 L N -0.281 120.830 121.223 -0.186 0.000 2.109 429 L HA -0.106 4.240 4.340 0.009 0.000 0.207 429 L C 2.415 179.293 176.870 0.014 0.000 1.086 429 L CA 1.438 56.237 54.840 -0.068 0.000 0.760 429 L CB -0.266 41.709 42.059 -0.140 0.000 0.910 429 L HN 0.347 nan 8.230 nan 0.000 0.437 430 M N 0.055 119.656 119.600 0.002 0.000 2.175 430 M HA -0.088 4.397 4.480 0.009 0.000 0.264 430 M C 2.281 178.608 176.300 0.045 0.000 1.063 430 M CA 1.893 57.206 55.300 0.022 0.000 1.119 430 M CB -0.424 32.184 32.600 0.012 0.000 1.377 430 M HN 0.170 nan 8.290 nan 0.000 0.415 431 A N -0.283 122.577 122.820 0.068 0.000 1.933 431 A HA -0.142 4.184 4.320 0.009 0.000 0.218 431 A C 2.105 179.734 177.584 0.073 0.000 1.175 431 A CA 1.748 53.831 52.037 0.077 0.000 0.628 431 A CB -1.109 17.955 19.000 0.107 0.000 0.814 431 A HN 0.542 nan 8.150 nan 0.000 0.444 432 L N -0.150 121.127 121.223 0.089 0.000 2.093 432 L HA -0.080 4.265 4.340 0.009 0.000 0.208 432 L C 2.262 179.153 176.870 0.035 0.000 1.085 432 L CA 2.481 57.345 54.840 0.041 0.000 0.755 432 L CB -0.525 41.530 42.059 -0.007 0.000 0.904 432 L HN 0.458 nan 8.230 nan 0.000 0.435 433 K N -0.780 119.648 120.400 0.048 0.000 2.057 433 K HA -0.190 4.135 4.320 0.009 0.000 0.207 433 K C 1.884 178.514 176.600 0.051 0.000 1.049 433 K CA 1.501 57.822 56.287 0.057 0.000 0.931 433 K CB -0.052 32.477 32.500 0.049 0.000 0.714 433 K HN 0.366 nan 8.250 nan 0.000 0.440 434 N N 1.070 119.796 118.700 0.043 0.000 2.104 434 N HA -0.164 4.581 4.740 0.009 0.000 0.190 434 N C 1.798 177.332 175.510 0.039 0.000 1.024 434 N CA 1.175 54.247 53.050 0.036 0.000 0.853 434 N CB -0.266 38.240 38.487 0.033 0.000 1.008 434 N HN 0.216 nan 8.380 nan 0.000 0.424 435 L N -0.157 121.096 121.223 0.049 0.000 2.141 435 L HA -0.108 4.237 4.340 0.009 0.000 0.209 435 L C 2.244 179.155 176.870 0.069 0.000 1.094 435 L CA 0.576 55.450 54.840 0.057 0.000 0.763 435 L CB -0.335 41.769 42.059 0.075 0.000 0.908 435 L HN 0.210 nan 8.230 nan 0.000 0.437 436 C N -0.235 119.113 119.300 0.079 0.000 2.466 436 C HA -0.118 4.348 4.460 0.009 0.000 0.278 436 C C 2.384 177.402 174.990 0.046 0.000 1.288 436 C CA 0.389 59.455 59.018 0.080 0.000 1.722 436 C CB -0.647 27.159 27.740 0.110 0.000 2.017 436 C HN 0.531 nan 8.230 nan 0.000 0.488 437 D N 0.938 121.361 120.400 0.039 0.000 2.178 437 D HA -0.045 4.601 4.640 0.009 0.000 0.202 437 D C 1.900 178.211 176.300 0.018 0.000 0.974 437 D CA 0.926 54.940 54.000 0.024 0.000 0.841 437 D CB -0.367 40.446 40.800 0.022 0.000 0.953 437 D HN 0.454 nan 8.370 nan 0.000 0.478 438 L N -0.391 120.844 121.223 0.021 0.000 2.465 438 L HA 0.072 4.417 4.340 0.009 0.000 0.224 438 L C 1.607 178.486 176.870 0.015 0.000 1.145 438 L CA 0.591 55.439 54.840 0.014 0.000 0.834 438 L CB -0.247 41.818 42.059 0.010 0.000 0.944 438 L HN 0.128 nan 8.230 nan 0.000 0.451 439 G N 0.004 108.818 108.800 0.022 0.000 2.148 439 G HA2 -0.310 3.655 3.960 0.009 0.000 0.254 439 G HA3 -0.310 3.655 3.960 0.009 0.000 0.254 439 G C 0.791 175.713 174.900 0.037 0.000 0.981 439 G CA 0.554 45.669 45.100 0.023 0.000 0.670 439 G HN 0.390 nan 8.290 nan 0.000 0.528 440 I N -0.655 119.941 120.570 0.045 0.000 2.406 440 I HA 0.077 4.252 4.170 0.009 0.000 0.249 440 I C 1.097 177.273 176.117 0.099 0.000 1.122 440 I CA 0.928 62.261 61.300 0.056 0.000 1.431 440 I CB 0.036 38.059 38.000 0.039 0.000 1.087 440 I HN 0.097 nan 8.210 nan 0.000 0.424 441 V N 1.051 121.036 119.914 0.119 0.000 2.628 441 V HA 0.310 4.436 4.120 0.009 0.000 0.306 441 V C -0.998 175.176 176.094 0.133 0.000 1.045 441 V CA -0.836 61.570 62.300 0.177 0.000 0.905 441 V CB 2.059 34.028 31.823 0.245 0.000 0.997 441 V HN 0.045 nan 8.190 nan 0.000 0.436 442 D N 4.650 125.126 120.400 0.126 0.000 2.256 442 D HA 0.439 5.085 4.640 0.009 0.000 0.246 442 D C -2.680 173.575 176.300 -0.075 0.000 1.042 442 D CA -1.271 52.713 54.000 -0.027 0.000 0.841 442 D CB 2.470 43.184 40.800 -0.143 0.000 1.223 442 D HN 0.288 nan 8.370 nan 0.000 0.470 443 P HA 0.235 nan 4.420 nan 0.000 0.282 443 P C -1.091 175.856 177.300 -0.588 0.000 1.249 443 P CA -0.407 62.477 63.100 -0.358 0.000 0.806 443 P CB 0.621 32.203 31.700 -0.196 0.000 0.984 444 Y N 2.898 122.941 120.300 -0.429 0.000 2.749 444 Y HA 0.289 4.844 4.550 0.009 0.000 0.343 444 Y C -1.899 173.820 175.900 -0.301 0.000 1.015 444 Y CA -2.205 55.698 58.100 -0.328 0.000 1.270 444 Y CB 1.259 39.428 38.460 -0.486 0.000 1.097 444 Y HN 0.289 nan 8.280 nan 0.000 0.571 445 P HA 0.156 nan 4.420 nan 0.000 0.274 445 P C -2.698 174.572 177.300 -0.050 0.000 1.246 445 P CA -1.807 61.235 63.100 -0.097 0.000 0.795 445 P CB 0.546 32.196 31.700 -0.084 0.000 1.006 446 P HA 0.092 nan 4.420 nan 0.000 0.265 446 P C -0.579 176.636 177.300 -0.141 0.000 1.187 446 P CA 0.742 63.807 63.100 -0.060 0.000 0.766 446 P CB 0.173 31.872 31.700 -0.001 0.000 0.820 447 L N 3.817 124.907 121.223 -0.221 0.000 2.294 447 L HA 0.440 4.785 4.340 0.009 0.000 0.283 447 L C -0.494 176.162 176.870 -0.356 0.000 1.015 447 L CA -0.467 54.190 54.840 -0.305 0.000 0.831 447 L CB 0.948 42.788 42.059 -0.365 0.000 1.217 447 L HN 0.385 nan 8.230 nan 0.000 0.420 448 C N 1.016 120.033 119.300 -0.473 0.000 2.634 448 C HA 0.473 4.938 4.460 0.009 0.000 0.313 448 C C 0.233 174.930 174.990 -0.489 0.000 1.198 448 C CA -0.914 57.831 59.018 -0.455 0.000 1.605 448 C CB 1.988 29.474 27.740 -0.423 0.000 2.196 448 C HN 0.675 nan 8.230 nan 0.000 0.486 449 D N 0.508 120.754 120.400 -0.257 0.000 2.478 449 D HA 0.392 5.037 4.640 0.009 0.000 0.274 449 D C 0.201 176.490 176.300 -0.018 0.000 1.234 449 D CA -0.371 53.559 54.000 -0.117 0.000 1.069 449 D CB 0.684 41.418 40.800 -0.109 0.000 1.113 449 D HN 0.635 nan 8.370 nan 0.000 0.571 450 I N -1.350 119.232 120.570 0.021 0.000 2.938 450 I HA 0.137 4.313 4.170 0.009 0.000 0.285 450 I C 0.723 176.820 176.117 -0.032 0.000 1.182 450 I CA -0.623 60.699 61.300 0.037 0.000 1.388 450 I CB 0.402 38.403 38.000 0.002 0.000 1.390 450 I HN -0.004 nan 8.210 nan 0.000 0.600 451 K N 3.467 123.855 120.400 -0.020 0.000 2.489 451 K HA 0.107 4.433 4.320 0.009 0.000 0.278 451 K C 0.889 177.431 176.600 -0.098 0.000 1.000 451 K CA 1.269 57.522 56.287 -0.057 0.000 1.012 451 K CB 0.335 32.816 32.500 -0.032 0.000 0.903 451 K HN 1.092 nan 8.250 nan 0.000 0.485 452 G N 2.231 110.935 108.800 -0.160 0.000 2.213 452 G HA2 -0.286 3.679 3.960 0.009 0.000 0.236 452 G HA3 -0.286 3.679 3.960 0.009 0.000 0.236 452 G C 0.089 174.696 174.900 -0.488 0.000 0.991 452 G CA 0.482 45.441 45.100 -0.236 0.000 0.629 452 G HN 0.859 nan 8.290 nan 0.000 0.517 453 S N -0.209 115.243 115.700 -0.412 0.000 2.652 453 S HA 0.753 5.229 4.470 0.009 0.000 0.270 453 S C -0.439 173.780 174.600 -0.635 0.000 1.243 453 S CA -0.545 57.361 58.200 -0.491 0.000 0.999 453 S CB 1.413 64.469 63.200 -0.241 0.000 0.973 453 S HN 0.526 nan 8.310 nan 0.000 0.544 454 Y N 0.355 120.572 120.300 -0.139 0.000 2.364 454 Y HA 0.584 5.140 4.550 0.009 0.000 0.340 454 Y C 0.691 176.498 175.900 -0.155 0.000 0.975 454 Y CA -0.731 57.281 58.100 -0.146 0.000 1.089 454 Y CB 1.990 40.392 38.460 -0.096 0.000 1.192 454 Y HN 0.941 nan 8.280 nan 0.000 0.454 455 T N -0.203 114.341 114.554 -0.016 0.000 2.893 455 T HA 0.976 5.331 4.350 0.009 0.000 0.291 455 T C -0.704 173.952 174.700 -0.074 0.000 1.028 455 T CA -0.812 61.266 62.100 -0.037 0.000 0.995 455 T CB 1.939 70.782 68.868 -0.042 0.000 1.051 455 T HN 0.863 nan 8.240 nan 0.000 0.470 456 A N 1.777 124.563 122.820 -0.056 0.000 2.515 456 A HA 0.856 5.181 4.320 0.009 0.000 0.296 456 A C -0.943 176.537 177.584 -0.174 0.000 1.094 456 A CA -0.885 51.066 52.037 -0.144 0.000 0.718 456 A CB 2.137 21.070 19.000 -0.113 0.000 1.307 456 A HN 0.987 nan 8.150 nan 0.000 0.408 457 Q N 0.644 120.197 119.800 -0.411 0.000 2.315 457 Q HA 0.677 5.023 4.340 0.009 0.000 0.273 457 Q C -2.252 173.261 176.000 -0.811 0.000 1.053 457 Q CA -0.370 55.062 55.803 -0.618 0.000 0.817 457 Q CB 1.666 29.969 28.738 -0.726 0.000 1.326 457 Q HN 0.631 nan 8.270 nan 0.000 0.423 458 F N 1.079 120.788 119.950 -0.402 0.000 2.576 458 F HA 0.555 5.087 4.527 0.009 0.000 0.313 458 F C -0.330 175.291 175.800 -0.298 0.000 1.078 458 F CA -0.547 57.256 58.000 -0.329 0.000 0.921 458 F CB 2.412 41.257 39.000 -0.258 0.000 1.232 458 F HN 0.551 nan 8.300 nan 0.000 0.459 459 E N 1.620 121.777 120.200 -0.072 0.000 2.352 459 E HA 0.354 4.709 4.350 0.009 0.000 0.280 459 E C -1.965 174.534 176.600 -0.167 0.000 0.930 459 E CA -0.657 55.681 56.400 -0.103 0.000 0.765 459 E CB 1.704 31.332 29.700 -0.120 0.000 1.219 459 E HN 0.642 nan 8.360 nan 0.000 0.434 460 H N 0.783 119.877 119.070 0.039 0.000 2.865 460 H HA 0.393 4.955 4.556 0.010 0.000 0.372 460 H C -0.906 174.383 175.328 -0.065 0.000 1.173 460 H CA -0.491 55.548 56.048 -0.014 0.000 1.147 460 H CB 2.369 32.115 29.762 -0.027 0.000 1.805 460 H HN 0.397 nan 8.280 nan 0.000 0.553 461 T N 3.387 117.983 114.554 0.071 0.000 2.799 461 T HA 0.471 4.826 4.350 0.009 0.000 0.286 461 T C 0.626 175.282 174.700 -0.072 0.000 0.973 461 T CA -0.614 61.473 62.100 -0.022 0.000 1.035 461 T CB 0.123 68.975 68.868 -0.027 0.000 0.932 461 T HN 0.424 nan 8.240 nan 0.000 0.469 462 I N 0.848 121.367 120.570 -0.084 0.000 2.569 462 I HA 0.673 4.848 4.170 0.009 0.000 0.296 462 I C -1.184 174.830 176.117 -0.172 0.000 1.028 462 I CA -1.389 59.838 61.300 -0.122 0.000 1.082 462 I CB 1.526 39.483 38.000 -0.073 0.000 1.264 462 I HN 0.406 nan 8.210 nan 0.000 0.429 463 L N 6.063 127.131 121.223 -0.259 0.000 2.296 463 L HA 0.461 4.807 4.340 0.009 0.000 0.286 463 L C -0.385 176.338 176.870 -0.245 0.000 1.023 463 L CA -0.679 53.960 54.840 -0.335 0.000 0.812 463 L CB 1.644 43.370 42.059 -0.556 0.000 1.223 463 L HN 0.561 nan 8.230 nan 0.000 0.421 464 L N 4.608 125.771 121.223 -0.100 0.000 2.422 464 L HA 0.350 4.695 4.340 0.009 0.000 0.256 464 L C 0.495 177.354 176.870 -0.017 0.000 1.202 464 L CA -0.214 54.662 54.840 0.059 0.000 1.119 464 L CB -0.323 41.830 42.059 0.157 0.000 1.383 464 L HN 0.616 nan 8.230 nan 0.000 0.411 465 R N 2.007 122.389 120.500 -0.197 0.000 2.615 465 R HA 0.158 4.503 4.340 0.009 0.000 0.270 465 R C -1.323 174.998 176.300 0.035 0.000 1.081 465 R CA -1.497 54.428 56.100 -0.292 0.000 1.154 465 R CB 0.487 30.422 30.300 -0.607 0.000 1.063 465 R HN 0.116 nan 8.270 nan 0.000 0.519 466 P HA -0.160 nan 4.420 nan 0.000 0.216 466 P C 0.940 178.316 177.300 0.127 0.000 1.150 466 P CA 1.505 64.674 63.100 0.114 0.000 0.837 466 P CB 0.182 31.956 31.700 0.123 0.000 0.786 467 T N -5.119 109.476 114.554 0.069 0.000 3.065 467 T HA 0.179 4.534 4.350 0.009 0.000 0.252 467 T C 0.708 175.411 174.700 0.004 0.000 1.099 467 T CA 0.242 62.369 62.100 0.046 0.000 1.063 467 T CB -1.224 67.645 68.868 0.002 0.000 0.948 467 T HN 0.305 nan 8.240 nan 0.000 0.506 468 C N -0.541 118.715 119.300 -0.073 0.000 3.045 468 C HA 0.640 5.105 4.460 0.009 0.000 0.338 468 C C -1.313 173.281 174.990 -0.660 0.000 1.267 468 C CA -1.852 56.914 59.018 -0.420 0.000 1.177 468 C CB 0.983 28.544 27.740 -0.298 0.000 1.380 468 C HN 0.546 nan 8.230 nan 0.000 0.469 469 K N 1.095 120.929 120.400 -0.943 0.000 2.183 469 K HA 0.573 4.898 4.320 0.009 0.000 0.274 469 K C -0.496 175.862 176.600 -0.403 0.000 1.009 469 K CA 0.182 56.089 56.287 -0.633 0.000 0.888 469 K CB 0.972 33.094 32.500 -0.630 0.000 1.078 469 K HN 0.848 nan 8.250 nan 0.000 0.459 470 E N 4.147 124.144 120.200 -0.338 0.000 2.155 470 E HA 0.166 4.521 4.350 0.009 0.000 0.264 470 E C -1.183 175.265 176.600 -0.252 0.000 0.886 470 E CA -0.844 55.380 56.400 -0.293 0.000 0.752 470 E CB 1.418 30.928 29.700 -0.317 0.000 1.133 470 E HN 0.394 nan 8.360 nan 0.000 0.414 471 V N 6.301 126.072 119.914 -0.239 0.000 2.287 471 V HA -0.015 4.110 4.120 0.009 0.000 0.246 471 V C 1.202 177.143 176.094 -0.254 0.000 1.165 471 V CA 0.064 62.212 62.300 -0.255 0.000 1.088 471 V CB 0.462 32.102 31.823 -0.305 0.000 1.242 471 V HN 0.678 nan 8.190 nan 0.000 0.497 472 V N 4.365 124.158 119.914 -0.201 0.000 2.667 472 V HA -0.102 4.023 4.120 0.009 0.000 0.252 472 V C 2.132 178.154 176.094 -0.119 0.000 1.065 472 V CA 2.369 64.584 62.300 -0.142 0.000 1.083 472 V CB 0.480 32.238 31.823 -0.108 0.000 0.692 472 V HN 0.955 nan 8.190 nan 0.000 0.468 473 S N -0.371 115.247 115.700 -0.136 0.000 2.605 473 S HA 0.196 4.672 4.470 0.009 0.000 0.217 473 S C 0.939 175.429 174.600 -0.183 0.000 0.958 473 S CA -0.358 57.790 58.200 -0.087 0.000 0.919 473 S CB -0.285 62.914 63.200 -0.002 0.000 0.780 473 S HN 0.522 nan 8.310 nan 0.000 0.507 474 R N 1.890 122.130 120.500 -0.432 0.000 2.585 474 R HA 0.504 4.849 4.340 0.009 0.000 0.275 474 R C 0.514 176.666 176.300 -0.246 0.000 1.018 474 R CA 0.867 56.657 56.100 -0.517 0.000 1.072 474 R CB -0.153 29.881 30.300 -0.443 0.000 0.953 474 R HN 0.362 nan 8.270 nan 0.000 0.419 475 G N 1.209 109.874 108.800 -0.226 0.000 3.211 475 G HA2 0.161 4.127 3.960 0.009 0.000 0.262 475 G HA3 0.161 4.127 3.960 0.009 0.000 0.262 475 G C -0.628 174.209 174.900 -0.105 0.000 1.352 475 G CA -0.085 44.928 45.100 -0.145 0.000 1.004 475 G HN 0.717 nan 8.290 nan 0.000 0.559 476 D N -1.135 119.228 120.400 -0.061 0.000 2.340 476 D HA 0.005 4.650 4.640 0.009 0.000 0.220 476 D C 1.091 177.382 176.300 -0.016 0.000 1.039 476 D CA 1.060 55.040 54.000 -0.033 0.000 0.866 476 D CB 0.123 40.914 40.800 -0.015 0.000 0.913 476 D HN 0.328 nan 8.370 nan 0.000 0.523 477 D N -0.284 120.104 120.400 -0.019 0.000 2.269 477 D HA 0.017 4.663 4.640 0.009 0.000 0.220 477 D C 0.747 177.144 176.300 0.160 0.000 0.962 477 D CA 0.834 54.865 54.000 0.052 0.000 0.884 477 D CB -0.484 40.350 40.800 0.057 0.000 1.023 477 D HN 0.466 nan 8.370 nan 0.000 0.484 478 Y N 0.000 120.320 120.300 0.034 0.000 2.660 478 Y HA 0.000 4.556 4.550 0.009 0.000 0.201 478 Y CA 0.000 58.142 58.100 0.069 0.000 1.940 478 Y CB 0.000 38.491 38.460 0.052 0.000 1.050 478 Y HN 0.000 nan 8.280 nan 0.000 0.758