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 2ham_1_A DATA FIRST_RESID 119 DATA SEQUENCE SLRPKLSEEQ QRIIAILLDA HHKTYDPTYS DFCQFRPPVR VNDGGGXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXSVT DATA SEQUENCE LELSQLSMLP HLADLVSYSI QKVIGFAKMI PGFRDLTSED QIVLLKSSAI DATA SEQUENCE EVIMLRSNES FTMDDMSWTC GNQDYKYRVS DVTKAGHSLE LIEPLIKFQV DATA SEQUENCE GLKKLNLHEE EHVLLMAICI VSPDRPGVQD AALIEAIQDR LSNTLQTYIR DATA SEQUENCE CRHPPXGSHL LYAKMIQKLA DLRSLNEEHS KQYRCLSFQP ECSMKLTPLV DATA SEQUENCE LEVFG 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 119 S HA 0.000 nan 4.470 nan 0.000 0.327 119 S C 0.000 174.630 174.600 0.049 0.000 1.055 119 S CA 0.000 58.229 58.200 0.048 0.000 1.107 119 S CB 0.000 63.212 63.200 0.021 0.000 0.593 120 L N 3.052 124.301 121.223 0.043 0.000 2.490 120 L HA 0.387 4.729 4.340 0.003 0.000 0.274 120 L C 0.168 177.049 176.870 0.019 0.000 1.201 120 L CA 0.408 55.262 54.840 0.023 0.000 0.869 120 L CB 0.247 42.314 42.059 0.013 0.000 1.123 120 L HN 0.366 nan 8.230 nan 0.000 0.484 121 R N 3.578 124.081 120.500 0.006 0.000 2.651 121 R HA 0.284 4.626 4.340 0.003 0.000 0.282 121 R C -2.253 174.038 176.300 -0.016 0.000 1.565 121 R CA -1.455 54.641 56.100 -0.006 0.000 1.661 121 R CB 0.391 30.687 30.300 -0.006 0.000 1.189 121 R HN 0.454 nan 8.270 nan 0.000 0.621 122 P HA 0.036 nan 4.420 nan 0.000 0.269 122 P C -0.612 176.676 177.300 -0.020 0.000 1.209 122 P CA -0.128 62.963 63.100 -0.016 0.000 0.776 122 P CB 1.078 32.769 31.700 -0.015 0.000 0.876 123 K N 1.301 121.692 120.400 -0.015 0.000 2.219 123 K HA 0.265 4.587 4.320 0.003 0.000 0.258 123 K C 0.353 176.950 176.600 -0.005 0.000 1.008 123 K CA -0.669 55.609 56.287 -0.014 0.000 0.928 123 K CB 0.241 32.735 32.500 -0.010 0.000 0.983 123 K HN 0.390 nan 8.250 nan 0.000 0.484 124 L N 2.116 123.341 121.223 0.004 0.000 2.453 124 L HA 0.001 4.343 4.340 0.003 0.000 0.272 124 L C 0.908 177.790 176.870 0.020 0.000 1.182 124 L CA -0.146 54.708 54.840 0.025 0.000 0.858 124 L CB 0.671 42.763 42.059 0.054 0.000 1.120 124 L HN 0.779 nan 8.230 nan 0.000 0.474 125 S N 1.278 116.989 115.700 0.018 0.000 2.624 125 S HA 0.040 4.512 4.470 0.003 0.000 0.263 125 S C 0.968 175.578 174.600 0.018 0.000 1.287 125 S CA -0.356 57.853 58.200 0.014 0.000 0.990 125 S CB 1.129 64.334 63.200 0.010 0.000 0.950 125 S HN 0.772 nan 8.310 nan 0.000 0.561 126 E N 0.427 120.635 120.200 0.014 0.000 2.085 126 E HA -0.270 4.082 4.350 0.003 0.000 0.194 126 E C 1.911 178.520 176.600 0.016 0.000 0.994 126 E CA 1.592 58.001 56.400 0.015 0.000 0.801 126 E CB -0.263 29.443 29.700 0.011 0.000 0.743 126 E HN 0.872 nan 8.360 nan 0.000 0.453 127 E N 0.050 120.257 120.200 0.012 0.000 2.077 127 E HA -0.250 4.102 4.350 0.003 0.000 0.193 127 E C 2.195 178.804 176.600 0.015 0.000 0.989 127 E CA 1.278 57.684 56.400 0.011 0.000 0.800 127 E CB 0.023 29.727 29.700 0.007 0.000 0.746 127 E HN 0.365 nan 8.360 nan 0.000 0.452 128 Q N -0.079 119.733 119.800 0.021 0.000 2.124 128 Q HA -0.191 4.151 4.340 0.003 0.000 0.202 128 Q C 2.270 178.294 176.000 0.041 0.000 0.977 128 Q CA 1.515 57.336 55.803 0.030 0.000 0.850 128 Q CB 0.021 28.782 28.738 0.038 0.000 0.901 128 Q HN 0.401 nan 8.270 nan 0.000 0.429 129 Q N -0.004 119.822 119.800 0.042 0.000 2.119 129 Q HA -0.155 4.187 4.340 0.003 0.000 0.201 129 Q C 2.052 178.073 176.000 0.034 0.000 0.972 129 Q CA 0.976 56.809 55.803 0.050 0.000 0.847 129 Q CB -0.084 28.681 28.738 0.045 0.000 0.903 129 Q HN 0.207 nan 8.270 nan 0.000 0.433 130 R N 0.763 121.276 120.500 0.022 0.000 2.075 130 R HA -0.096 4.246 4.340 0.003 0.000 0.232 130 R C 2.136 178.438 176.300 0.004 0.000 1.126 130 R CA 1.085 57.192 56.100 0.013 0.000 0.963 130 R CB -0.127 30.178 30.300 0.009 0.000 0.858 130 R HN 0.208 nan 8.270 nan 0.000 0.435 131 I N 0.402 120.974 120.570 0.003 0.000 2.163 131 I HA -0.325 3.847 4.170 0.003 0.000 0.243 131 I C 2.164 178.272 176.117 -0.016 0.000 1.085 131 I CA 1.454 62.748 61.300 -0.010 0.000 1.347 131 I CB -0.241 37.756 38.000 -0.005 0.000 1.044 131 I HN 0.244 nan 8.210 nan 0.000 0.408 132 I N 0.665 121.234 120.570 -0.003 0.000 2.226 132 I HA -0.284 3.888 4.170 0.003 0.000 0.245 132 I C 2.804 178.913 176.117 -0.013 0.000 1.100 132 I CA 1.335 62.626 61.300 -0.015 0.000 1.374 132 I CB -0.479 37.522 38.000 0.002 0.000 1.057 132 I HN 0.187 nan 8.210 nan 0.000 0.413 133 A N 1.022 123.845 122.820 0.004 0.000 1.902 133 A HA -0.181 4.141 4.320 0.003 0.000 0.217 133 A C 2.299 179.876 177.584 -0.011 0.000 1.181 133 A CA 1.535 53.576 52.037 0.006 0.000 0.623 133 A CB -0.816 18.196 19.000 0.020 0.000 0.818 133 A HN 0.385 nan 8.150 nan 0.000 0.443 134 I N -0.410 120.149 120.570 -0.018 0.000 2.226 134 I HA -0.255 3.917 4.170 0.003 0.000 0.245 134 I C 2.363 178.451 176.117 -0.048 0.000 1.100 134 I CA 1.124 62.404 61.300 -0.033 0.000 1.374 134 I CB -0.308 37.665 38.000 -0.045 0.000 1.057 134 I HN 0.297 nan 8.210 nan 0.000 0.413 135 L N 0.026 121.221 121.223 -0.046 0.000 2.056 135 L HA -0.200 4.143 4.340 0.003 0.000 0.207 135 L C 2.522 179.430 176.870 0.064 0.000 1.078 135 L CA 1.193 56.032 54.840 -0.003 0.000 0.749 135 L CB -0.483 41.582 42.059 0.009 0.000 0.901 135 L HN 0.264 nan 8.230 nan 0.000 0.433 136 L N -0.272 120.920 121.223 -0.052 0.000 2.046 136 L HA -0.250 4.092 4.340 0.003 0.000 0.208 136 L C 2.275 178.883 176.870 -0.437 0.000 1.077 136 L CA 1.506 56.203 54.840 -0.238 0.000 0.747 136 L CB -0.526 41.410 42.059 -0.204 0.000 0.896 136 L HN 0.297 nan 8.230 nan 0.000 0.432 137 D N -0.057 120.240 120.400 -0.172 0.000 2.117 137 D HA -0.180 4.462 4.640 0.003 0.000 0.197 137 D C 2.142 178.461 176.300 0.032 0.000 0.987 137 D CA 1.365 55.337 54.000 -0.048 0.000 0.829 137 D CB 0.141 40.950 40.800 0.016 0.000 0.961 137 D HN 0.251 nan 8.370 nan 0.000 0.460 138 A N -0.583 122.275 122.820 0.064 0.000 1.877 138 A HA -0.223 4.099 4.320 0.003 0.000 0.216 138 A C 2.176 179.963 177.584 0.338 0.000 1.186 138 A CA 2.091 54.223 52.037 0.159 0.000 0.620 138 A CB -1.168 17.859 19.000 0.045 0.000 0.822 138 A HN 0.495 nan 8.150 nan 0.000 0.443 139 H N -0.712 118.511 119.070 0.255 0.000 2.353 139 H HA -0.133 4.425 4.556 0.004 0.000 0.300 139 H C 1.852 177.307 175.328 0.213 0.000 1.090 139 H CA 2.209 58.353 56.048 0.160 0.000 1.327 139 H CB -0.511 29.262 29.762 0.017 0.000 1.383 139 H HN 0.761 nan 8.280 nan 0.000 0.508 140 H N -0.356 118.762 119.070 0.079 0.000 2.421 140 H HA -0.054 4.504 4.556 0.003 0.000 0.298 140 H C 1.697 177.028 175.328 0.005 0.000 1.087 140 H CA 1.032 57.082 56.048 0.003 0.000 1.330 140 H CB 0.277 30.072 29.762 0.055 0.000 1.388 140 H HN 0.341 nan 8.280 nan 0.000 0.526 141 K N 0.075 120.570 120.400 0.157 0.000 2.400 141 K HA -0.003 4.319 4.320 0.003 0.000 0.194 141 K C 1.463 178.105 176.600 0.070 0.000 1.033 141 K CA 1.280 57.627 56.287 0.100 0.000 1.021 141 K CB 0.559 33.112 32.500 0.088 0.000 0.808 141 K HN 0.329 nan 8.250 nan 0.000 0.505 142 T N -3.046 111.554 114.554 0.076 0.000 3.040 142 T HA 0.082 4.434 4.350 0.003 0.000 0.266 142 T C -0.370 174.346 174.700 0.026 0.000 1.005 142 T CA -0.372 61.757 62.100 0.049 0.000 0.906 142 T CB -0.036 68.901 68.868 0.114 0.000 1.082 142 T HN 0.031 nan 8.240 nan 0.000 0.531 143 Y N 2.318 122.529 120.300 -0.149 0.000 2.363 143 Y HA 0.526 5.079 4.550 0.004 0.000 0.325 143 Y C -1.387 174.455 175.900 -0.098 0.000 0.984 143 Y CA -2.056 55.959 58.100 -0.141 0.000 1.248 143 Y CB 1.312 39.518 38.460 -0.424 0.000 1.116 143 Y HN 0.025 nan 8.280 nan 0.000 0.470 144 D N 8.596 128.915 120.400 -0.136 0.000 2.393 144 D HA 0.234 4.876 4.640 0.003 0.000 0.232 144 D C -1.847 174.238 176.300 -0.358 0.000 1.192 144 D CA -2.477 51.450 54.000 -0.122 0.000 0.882 144 D CB 1.473 42.246 40.800 -0.046 0.000 1.038 144 D HN 0.346 nan 8.370 nan 0.000 0.499 145 P HA -0.078 nan 4.420 nan 0.000 0.239 145 P C 0.785 177.611 177.300 -0.790 0.000 1.184 145 P CA 0.728 63.594 63.100 -0.389 0.000 0.760 145 P CB 0.069 31.735 31.700 -0.056 0.000 0.884 146 T N -5.949 108.237 114.554 -0.613 0.000 3.022 146 T HA 0.020 4.372 4.350 0.003 0.000 0.250 146 T C 0.672 175.134 174.700 -0.397 0.000 1.060 146 T CA -0.310 61.549 62.100 -0.403 0.000 1.013 146 T CB -1.144 67.615 68.868 -0.181 0.000 0.982 146 T HN 0.029 nan 8.240 nan 0.000 0.508 147 Y N 2.029 122.224 120.300 -0.174 0.000 3.305 147 Y HA -0.283 4.269 4.550 0.003 0.000 0.212 147 Y C 1.774 177.490 175.900 -0.307 0.000 1.248 147 Y CA 0.211 58.062 58.100 -0.415 0.000 1.359 147 Y CB -2.838 35.057 38.460 -0.941 0.000 1.407 147 Y HN 0.549 nan 8.280 nan 0.000 0.572 148 S N -1.951 113.706 115.700 -0.071 0.000 2.515 148 S HA -0.111 4.361 4.470 0.003 0.000 0.231 148 S C 1.183 175.748 174.600 -0.058 0.000 0.987 148 S CA 1.061 59.233 58.200 -0.047 0.000 0.936 148 S CB 0.170 63.349 63.200 -0.037 0.000 0.766 148 S HN 0.514 nan 8.310 nan 0.000 0.528 149 D N 0.305 120.665 120.400 -0.066 0.000 2.339 149 D HA 0.206 4.849 4.640 0.003 0.000 0.217 149 D C 0.694 176.562 176.300 -0.719 0.000 1.050 149 D CA 0.075 53.912 54.000 -0.273 0.000 0.856 149 D CB -0.242 40.408 40.800 -0.250 0.000 0.922 149 D HN 0.342 nan 8.370 nan 0.000 0.518 150 F N 1.284 120.657 119.950 -0.963 0.000 2.269 150 F HA -0.162 4.367 4.527 0.003 0.000 0.301 150 F C 2.497 177.767 175.800 -0.882 0.000 1.082 150 F CA 0.380 57.574 58.000 -1.343 0.000 1.360 150 F CB -1.027 37.244 39.000 -1.215 0.000 1.041 150 F HN 0.164 nan 8.300 nan 0.000 0.512 151 C N -1.026 118.113 119.300 -0.269 0.000 2.449 151 C HA -0.073 4.389 4.460 0.003 0.000 0.283 151 C C 2.043 176.972 174.990 -0.101 0.000 1.453 151 C CA 0.142 59.141 59.018 -0.033 0.000 1.779 151 C CB -1.643 26.119 27.740 0.036 0.000 1.779 151 C HN 0.488 nan 8.230 nan 0.000 0.546 152 Q N -0.162 119.458 119.800 -0.300 0.000 2.425 152 Q HA 0.262 4.604 4.340 0.003 0.000 0.204 152 Q C 0.187 176.178 176.000 -0.014 0.000 0.933 152 Q CA 0.208 55.914 55.803 -0.162 0.000 0.939 152 Q CB 0.067 28.709 28.738 -0.161 0.000 1.044 152 Q HN 0.771 nan 8.270 nan 0.000 0.513 153 F N 0.945 120.836 119.950 -0.097 0.000 2.380 153 F HA 0.278 4.807 4.527 0.004 0.000 0.325 153 F C 0.984 176.815 175.800 0.052 0.000 1.136 153 F CA -1.249 56.683 58.000 -0.114 0.000 1.171 153 F CB 0.634 39.436 39.000 -0.329 0.000 1.230 153 F HN -0.189 nan 8.300 nan 0.000 0.554 154 R N 2.283 122.941 120.500 0.262 0.000 2.623 154 R HA 0.081 4.423 4.340 0.003 0.000 0.271 154 R C -2.283 174.224 176.300 0.345 0.000 1.043 154 R CA -1.324 54.906 56.100 0.217 0.000 1.083 154 R CB -0.098 30.285 30.300 0.138 0.000 0.974 154 R HN 0.247 nan 8.270 nan 0.000 0.436 155 P HA -0.002 nan 4.420 nan 0.000 0.266 155 P C -2.496 174.868 177.300 0.107 0.000 1.195 155 P CA -0.966 62.247 63.100 0.188 0.000 0.768 155 P CB 0.209 31.973 31.700 0.107 0.000 0.838 156 P HA 0.135 nan 4.420 nan 0.000 0.275 156 P C -0.758 176.530 177.300 -0.020 0.000 1.227 156 P CA -0.062 62.956 63.100 -0.136 0.000 0.781 156 P CB 0.789 32.275 31.700 -0.356 0.000 0.906 157 V N 5.118 125.050 119.914 0.030 0.000 2.483 157 V HA 0.373 4.495 4.120 0.003 0.000 0.297 157 V C 0.395 176.510 176.094 0.035 0.000 1.027 157 V CA -0.611 61.704 62.300 0.026 0.000 0.855 157 V CB 1.806 33.650 31.823 0.034 0.000 0.995 157 V HN 0.454 nan 8.190 nan 0.000 0.424 158 R N 3.357 123.871 120.500 0.023 0.000 2.287 158 R HA 0.534 4.876 4.340 0.003 0.000 0.316 158 R C -0.386 175.928 176.300 0.023 0.000 1.050 158 R CA -0.480 55.639 56.100 0.031 0.000 0.983 158 R CB 1.757 32.074 30.300 0.028 0.000 1.140 158 R HN 0.688 nan 8.270 nan 0.000 0.528 159 V N 0.054 119.983 119.914 0.025 0.000 2.881 159 V HA 0.201 4.323 4.120 0.003 0.000 0.303 159 V C 0.357 176.463 176.094 0.019 0.000 1.070 159 V CA -1.030 61.282 62.300 0.019 0.000 1.074 159 V CB 0.919 32.753 31.823 0.018 0.000 1.012 159 V HN 0.563 nan 8.190 nan 0.000 0.482 160 N N 2.928 121.636 118.700 0.015 0.000 2.416 160 N HA 0.141 4.883 4.740 0.003 0.000 0.271 160 N C -0.431 175.089 175.510 0.016 0.000 1.245 160 N CA 0.549 53.607 53.050 0.014 0.000 0.940 160 N CB 0.512 39.005 38.487 0.010 0.000 1.175 160 N HN 0.983 nan 8.380 nan 0.000 0.483 161 D N 0.486 120.898 120.400 0.020 0.000 3.100 161 D HA 0.200 4.842 4.640 0.003 0.000 0.350 161 D C 1.178 177.493 176.300 0.025 0.000 1.310 161 D CA -0.518 53.495 54.000 0.022 0.000 0.741 161 D CB -0.250 40.565 40.800 0.025 0.000 1.248 161 D HN 0.470 nan 8.370 nan 0.000 0.527 162 G N -0.330 108.483 108.800 0.021 0.000 2.509 162 G HA2 -0.066 3.896 3.960 0.003 0.000 0.218 162 G HA3 -0.066 3.896 3.960 0.003 0.000 0.218 162 G C 1.321 176.234 174.900 0.022 0.000 1.124 162 G CA 0.515 45.629 45.100 0.022 0.000 0.776 162 G HN 0.416 nan 8.290 nan 0.000 0.547 163 G N -0.322 108.490 108.800 0.020 0.000 2.880 163 G HA2 0.419 4.381 3.960 0.003 0.000 0.209 163 G HA3 0.419 4.381 3.960 0.003 0.000 0.209 163 G C 1.047 175.960 174.900 0.022 0.000 1.157 163 G CA 0.566 45.677 45.100 0.019 0.000 0.779 163 G HN 1.130 nan 8.290 nan 0.000 0.539 217 V N 4.576 124.495 119.914 0.007 0.000 2.343 217 V HA -0.124 3.998 4.120 0.003 0.000 0.247 217 V C 2.653 178.745 176.094 -0.003 0.000 1.051 217 V CA 2.680 64.981 62.300 0.001 0.000 1.036 217 V CB -1.116 30.707 31.823 0.001 0.000 0.654 217 V HN 0.936 nan 8.190 nan 0.000 0.451 218 T N 0.557 115.111 114.554 -0.000 0.000 2.708 218 T HA -0.202 4.150 4.350 0.003 0.000 0.266 218 T C 1.903 176.601 174.700 -0.002 0.000 1.037 218 T CA 1.945 64.044 62.100 -0.002 0.000 1.146 218 T CB -0.365 68.503 68.868 0.000 0.000 0.865 218 T HN 0.319 nan 8.240 nan 0.000 0.435 219 L N 1.318 122.541 121.223 0.001 0.000 2.046 219 L HA -0.036 4.306 4.340 0.003 0.000 0.208 219 L C 2.290 179.160 176.870 0.000 0.000 1.077 219 L CA 1.805 56.646 54.840 0.002 0.000 0.747 219 L CB -0.673 41.390 42.059 0.006 0.000 0.896 219 L HN 0.256 nan 8.230 nan 0.000 0.432 220 E N -0.515 119.685 120.200 -0.000 0.000 2.058 220 E HA -0.238 4.114 4.350 0.003 0.000 0.194 220 E C 2.250 178.839 176.600 -0.018 0.000 0.997 220 E CA 1.718 58.116 56.400 -0.004 0.000 0.801 220 E CB -0.297 29.401 29.700 -0.003 0.000 0.746 220 E HN 0.511 nan 8.360 nan 0.000 0.450 221 L N 0.839 122.048 121.223 -0.024 0.000 2.156 221 L HA -0.129 4.213 4.340 0.003 0.000 0.208 221 L C 2.662 179.518 176.870 -0.024 0.000 1.095 221 L CA 1.122 55.942 54.840 -0.034 0.000 0.770 221 L CB -0.426 41.614 42.059 -0.031 0.000 0.914 221 L HN 0.201 nan 8.230 nan 0.000 0.439 222 S N -1.234 114.458 115.700 -0.013 0.000 2.423 222 S HA -0.146 4.327 4.470 0.003 0.000 0.231 222 S C 1.838 176.434 174.600 -0.007 0.000 1.014 222 S CA 0.673 58.868 58.200 -0.009 0.000 0.965 222 S CB -0.033 63.164 63.200 -0.004 0.000 0.785 222 S HN 0.409 nan 8.310 nan 0.000 0.495 223 Q N 0.550 120.347 119.800 -0.006 0.000 2.387 223 Q HA 0.395 4.737 4.340 0.003 0.000 0.208 223 Q C 0.952 176.951 176.000 -0.002 0.000 0.935 223 Q CA 0.295 56.098 55.803 -0.000 0.000 0.891 223 Q CB -0.320 28.421 28.738 0.006 0.000 1.007 223 Q HN 0.568 nan 8.270 nan 0.000 0.548 224 L N 2.654 123.872 121.223 -0.008 0.000 3.742 224 L HA -0.268 4.074 4.340 0.003 0.000 0.431 224 L C 1.398 178.273 176.870 0.009 0.000 1.220 224 L CA 0.299 55.131 54.840 -0.013 0.000 0.863 224 L CB -1.879 40.161 42.059 -0.032 0.000 1.751 224 L HN 0.232 nan 8.230 nan 0.000 0.922 225 S N -1.118 114.594 115.700 0.020 0.000 2.383 225 S HA -0.146 4.326 4.470 0.003 0.000 0.229 225 S C 1.522 176.156 174.600 0.056 0.000 1.030 225 S CA 1.378 59.598 58.200 0.034 0.000 1.002 225 S CB -0.025 63.195 63.200 0.033 0.000 0.829 225 S HN 0.533 nan 8.310 nan 0.000 0.467 226 M N 0.397 120.036 119.600 0.064 0.000 2.495 226 M HA 0.366 4.848 4.480 0.003 0.000 0.237 226 M C 1.619 177.972 176.300 0.089 0.000 1.131 226 M CA 0.099 55.460 55.300 0.102 0.000 1.032 226 M CB -0.599 32.073 32.600 0.119 0.000 1.513 226 M HN 0.378 nan 8.290 nan 0.000 0.488 227 L N 1.734 122.984 121.223 0.045 0.000 2.056 227 L HA -0.025 4.317 4.340 0.003 0.000 0.207 227 L C -0.863 176.015 176.870 0.014 0.000 1.078 227 L CA 2.262 57.111 54.840 0.015 0.000 0.749 227 L CB -1.662 40.388 42.059 -0.015 0.000 0.901 227 L HN 0.066 nan 8.230 nan 0.000 0.433 228 P HA -0.181 nan 4.420 nan 0.000 0.215 228 P C 1.205 178.520 177.300 0.024 0.000 1.153 228 P CA 1.623 64.742 63.100 0.032 0.000 0.853 228 P CB -0.063 31.672 31.700 0.058 0.000 0.788 229 H N -0.542 118.525 119.070 -0.006 0.000 2.326 229 H HA -0.023 4.535 4.556 0.003 0.000 0.301 229 H C 1.795 177.031 175.328 -0.154 0.000 1.081 229 H CA 1.465 57.508 56.048 -0.008 0.000 1.334 229 H CB -0.913 28.914 29.762 0.108 0.000 1.385 229 H HN -0.056 nan 8.280 nan 0.000 0.504 230 L N -0.372 120.758 121.223 -0.154 0.000 2.141 230 L HA -0.069 4.273 4.340 0.003 0.000 0.209 230 L C 2.761 179.445 176.870 -0.309 0.000 1.094 230 L CA 0.822 55.479 54.840 -0.305 0.000 0.763 230 L CB -0.619 41.339 42.059 -0.168 0.000 0.908 230 L HN 0.424 nan 8.230 nan 0.000 0.437 231 A N -0.061 122.644 122.820 -0.192 0.000 1.898 231 A HA -0.214 4.108 4.320 0.003 0.000 0.216 231 A C 1.901 179.333 177.584 -0.253 0.000 1.181 231 A CA 1.856 53.810 52.037 -0.138 0.000 0.620 231 A CB -0.410 18.561 19.000 -0.049 0.000 0.819 231 A HN 0.313 nan 8.150 nan 0.000 0.442 232 D N -0.461 119.711 120.400 -0.379 0.000 2.117 232 D HA -0.114 4.528 4.640 0.003 0.000 0.198 232 D C 1.870 177.549 176.300 -1.034 0.000 0.982 232 D CA 1.245 54.904 54.000 -0.569 0.000 0.828 232 D CB -0.412 40.068 40.800 -0.533 0.000 0.967 232 D HN 0.342 nan 8.370 nan 0.000 0.464 233 L N 0.555 121.022 121.223 -1.261 0.000 2.017 233 L HA -0.139 4.203 4.340 0.003 0.000 0.208 233 L C 2.145 178.658 176.870 -0.594 0.000 1.073 233 L CA 1.446 55.511 54.840 -1.292 0.000 0.745 233 L CB -0.527 40.928 42.059 -1.008 0.000 0.894 233 L HN -0.113 nan 8.230 nan 0.000 0.432 234 V N -1.185 118.480 119.914 -0.415 0.000 2.358 234 V HA -0.227 3.895 4.120 0.003 0.000 0.246 234 V C 2.737 178.748 176.094 -0.139 0.000 1.047 234 V CA 1.721 63.895 62.300 -0.210 0.000 1.035 234 V CB -0.454 31.293 31.823 -0.126 0.000 0.658 234 V HN 0.614 nan 8.190 nan 0.000 0.452 235 S N -1.140 114.462 115.700 -0.164 0.000 2.368 235 S HA -0.250 4.222 4.470 0.003 0.000 0.225 235 S C 2.003 176.549 174.600 -0.090 0.000 1.030 235 S CA 1.923 60.056 58.200 -0.111 0.000 0.999 235 S CB -0.430 62.706 63.200 -0.107 0.000 0.844 235 S HN 0.696 nan 8.310 nan 0.000 0.459 236 Y N 1.995 122.123 120.300 -0.286 0.000 2.165 236 Y HA -0.124 4.429 4.550 0.004 0.000 0.286 236 Y C 2.472 178.302 175.900 -0.117 0.000 1.155 236 Y CA 2.070 60.058 58.100 -0.186 0.000 1.164 236 Y CB -0.733 37.571 38.460 -0.261 0.000 0.978 236 Y HN 0.268 nan 8.280 nan 0.000 0.513 237 S N 0.606 116.281 115.700 -0.042 0.000 2.383 237 S HA -0.150 4.322 4.470 0.003 0.000 0.227 237 S C 1.995 176.526 174.600 -0.115 0.000 1.026 237 S CA 1.535 59.683 58.200 -0.085 0.000 0.981 237 S CB -0.453 62.739 63.200 -0.013 0.000 0.818 237 S HN 0.512 nan 8.310 nan 0.000 0.472 238 I N 1.654 122.160 120.570 -0.107 0.000 2.286 238 I HA -0.234 3.938 4.170 0.003 0.000 0.248 238 I C 2.628 178.677 176.117 -0.113 0.000 1.115 238 I CA 1.160 62.396 61.300 -0.107 0.000 1.392 238 I CB -0.380 37.543 38.000 -0.128 0.000 1.065 238 I HN 0.349 nan 8.210 nan 0.000 0.418 239 Q N 0.490 120.207 119.800 -0.139 0.000 2.124 239 Q HA -0.184 4.158 4.340 0.003 0.000 0.202 239 Q C 2.173 178.088 176.000 -0.142 0.000 0.977 239 Q CA 1.056 56.779 55.803 -0.133 0.000 0.850 239 Q CB -0.025 28.627 28.738 -0.144 0.000 0.901 239 Q HN 0.348 nan 8.270 nan 0.000 0.429 240 K N 0.256 120.530 120.400 -0.210 0.000 2.097 240 K HA -0.061 4.261 4.320 0.003 0.000 0.205 240 K C 2.105 178.688 176.600 -0.029 0.000 1.050 240 K CA 0.738 56.930 56.287 -0.158 0.000 0.938 240 K CB -0.511 31.847 32.500 -0.237 0.000 0.718 240 K HN 0.077 nan 8.250 nan 0.000 0.442 241 V N 1.846 121.742 119.914 -0.031 0.000 2.407 241 V HA -0.197 3.925 4.120 0.003 0.000 0.248 241 V C 2.326 178.434 176.094 0.024 0.000 1.055 241 V CA 1.319 63.636 62.300 0.029 0.000 1.049 241 V CB -0.391 31.424 31.823 -0.013 0.000 0.662 241 V HN 0.184 nan 8.190 nan 0.000 0.455 242 I N 0.619 121.170 120.570 -0.032 0.000 2.226 242 I HA -0.178 3.994 4.170 0.003 0.000 0.245 242 I C 2.569 178.656 176.117 -0.050 0.000 1.100 242 I CA 1.741 63.012 61.300 -0.048 0.000 1.374 242 I CB -0.862 37.114 38.000 -0.039 0.000 1.057 242 I HN 0.411 nan 8.210 nan 0.000 0.413 243 G N 0.511 109.299 108.800 -0.020 0.000 2.418 243 G HA2 -0.307 3.655 3.960 0.003 0.000 0.217 243 G HA3 -0.307 3.655 3.960 0.003 0.000 0.217 243 G C 1.592 176.491 174.900 -0.001 0.000 1.158 243 G CA 0.482 45.576 45.100 -0.010 0.000 0.771 243 G HN 0.339 nan 8.290 nan 0.000 0.545 244 F N 2.515 122.405 119.950 -0.099 0.000 2.102 244 F HA 0.052 4.581 4.527 0.003 0.000 0.298 244 F C 2.780 178.463 175.800 -0.195 0.000 1.105 244 F CA 1.425 59.368 58.000 -0.096 0.000 1.239 244 F CB -0.442 38.529 39.000 -0.048 0.000 0.991 244 F HN 0.225 nan 8.300 nan 0.000 0.474 245 A N 0.506 123.139 122.820 -0.311 0.000 1.908 245 A HA -0.250 4.072 4.320 0.003 0.000 0.218 245 A C 2.222 179.267 177.584 -0.899 0.000 1.181 245 A CA 2.039 53.612 52.037 -0.773 0.000 0.627 245 A CB -0.809 17.699 19.000 -0.819 0.000 0.818 245 A HN 0.512 nan 8.150 nan 0.000 0.445 246 K N -1.003 119.140 120.400 -0.428 0.000 2.280 246 K HA 0.009 4.331 4.320 0.003 0.000 0.202 246 K C 1.562 178.099 176.600 -0.106 0.000 1.047 246 K CA 1.310 57.536 56.287 -0.101 0.000 0.942 246 K CB -0.198 32.303 32.500 0.001 0.000 0.739 246 K HN 0.539 nan 8.250 nan 0.000 0.457 247 M N 0.558 120.011 119.600 -0.244 0.000 2.502 247 M HA 0.119 4.601 4.480 0.003 0.000 0.243 247 M C 0.203 176.338 176.300 -0.274 0.000 1.130 247 M CA 0.158 55.330 55.300 -0.213 0.000 1.055 247 M CB 0.296 32.776 32.600 -0.201 0.000 1.457 247 M HN -0.014 nan 8.290 nan 0.000 0.488 248 I N 2.592 122.933 120.570 -0.381 0.000 2.587 248 I HA 0.062 4.234 4.170 0.003 0.000 0.284 248 I C -2.030 174.030 176.117 -0.095 0.000 1.134 248 I CA -1.774 59.339 61.300 -0.313 0.000 1.410 248 I CB 0.130 37.918 38.000 -0.353 0.000 1.392 248 I HN -0.223 nan 8.210 nan 0.000 0.545 249 P HA -0.010 nan 4.420 nan 0.000 0.261 249 P C 0.827 178.136 177.300 0.015 0.000 1.183 249 P CA 0.835 63.920 63.100 -0.024 0.000 0.761 249 P CB 0.546 32.229 31.700 -0.029 0.000 0.785 250 G N 2.782 111.599 108.800 0.028 0.000 2.268 250 G HA2 -0.382 3.580 3.960 0.003 0.000 0.240 250 G HA3 -0.382 3.580 3.960 0.003 0.000 0.240 250 G C 0.915 175.849 174.900 0.056 0.000 1.010 250 G CA 0.150 45.268 45.100 0.031 0.000 0.618 250 G HN 0.478 nan 8.290 nan 0.000 0.516 251 F N 2.192 122.102 119.950 -0.066 0.000 2.126 251 F HA 0.029 4.558 4.527 0.003 0.000 0.299 251 F C 2.627 178.396 175.800 -0.052 0.000 1.096 251 F CA 2.187 60.149 58.000 -0.064 0.000 1.255 251 F CB 0.024 38.972 39.000 -0.087 0.000 0.997 251 F HN 0.111 nan 8.300 nan 0.000 0.479 252 R N 0.483 121.017 120.500 0.056 0.000 2.285 252 R HA -0.097 4.245 4.340 0.003 0.000 0.213 252 R C 1.397 177.648 176.300 -0.082 0.000 1.068 252 R CA 0.961 57.047 56.100 -0.023 0.000 1.004 252 R CB -1.094 29.219 30.300 0.022 0.000 0.873 252 R HN 0.402 nan 8.270 nan 0.000 0.467 253 D N 0.478 120.830 120.400 -0.080 0.000 2.347 253 D HA 0.013 4.655 4.640 0.003 0.000 0.215 253 D C 0.740 176.969 176.300 -0.117 0.000 0.976 253 D CA 0.365 54.318 54.000 -0.078 0.000 0.884 253 D CB 0.293 41.063 40.800 -0.051 0.000 0.915 253 D HN 0.139 nan 8.370 nan 0.000 0.526 254 L N 0.989 122.092 121.223 -0.200 0.000 2.439 254 L HA 0.162 4.504 4.340 0.003 0.000 0.261 254 L C 1.196 177.942 176.870 -0.206 0.000 1.153 254 L CA -0.613 54.089 54.840 -0.232 0.000 0.808 254 L CB 0.832 42.662 42.059 -0.382 0.000 1.126 254 L HN -0.079 nan 8.230 nan 0.000 0.460 255 T N -2.336 112.121 114.554 -0.160 0.000 2.900 255 T HA -0.018 4.334 4.350 0.003 0.000 0.307 255 T C 1.177 175.790 174.700 -0.146 0.000 1.065 255 T CA -0.146 61.880 62.100 -0.123 0.000 1.105 255 T CB 1.298 70.113 68.868 -0.089 0.000 0.979 255 T HN 0.639 nan 8.240 nan 0.000 0.544 256 S N 0.046 115.682 115.700 -0.106 0.000 2.383 256 S HA -0.185 4.287 4.470 0.003 0.000 0.229 256 S C 1.872 176.422 174.600 -0.084 0.000 1.030 256 S CA 1.747 59.892 58.200 -0.092 0.000 1.002 256 S CB -0.646 62.521 63.200 -0.056 0.000 0.829 256 S HN 0.874 nan 8.310 nan 0.000 0.467 257 E N 0.027 120.183 120.200 -0.074 0.000 2.051 257 E HA -0.188 4.164 4.350 0.003 0.000 0.192 257 E C 1.412 177.970 176.600 -0.070 0.000 0.991 257 E CA 1.619 57.983 56.400 -0.060 0.000 0.799 257 E CB -0.169 29.501 29.700 -0.050 0.000 0.748 257 E HN 0.475 nan 8.360 nan 0.000 0.449 258 D N 0.059 120.400 120.400 -0.098 0.000 2.183 258 D HA -0.118 4.524 4.640 0.003 0.000 0.203 258 D C 1.988 178.205 176.300 -0.138 0.000 0.969 258 D CA 0.749 54.685 54.000 -0.107 0.000 0.842 258 D CB -0.114 40.612 40.800 -0.125 0.000 0.957 258 D HN 0.280 nan 8.370 nan 0.000 0.484 259 Q N -0.104 119.561 119.800 -0.225 0.000 2.050 259 Q HA -0.115 4.227 4.340 0.003 0.000 0.202 259 Q C 2.104 178.120 176.000 0.028 0.000 0.980 259 Q CA 0.753 56.395 55.803 -0.267 0.000 0.840 259 Q CB 0.089 28.609 28.738 -0.365 0.000 0.898 259 Q HN 0.279 nan 8.270 nan 0.000 0.424 260 I N 0.142 120.707 120.570 -0.007 0.000 2.226 260 I HA -0.201 3.971 4.170 0.003 0.000 0.245 260 I C 2.333 178.451 176.117 0.003 0.000 1.100 260 I CA 1.033 62.339 61.300 0.010 0.000 1.374 260 I CB -1.145 36.845 38.000 -0.017 0.000 1.057 260 I HN 0.063 nan 8.210 nan 0.000 0.413 261 V N 1.130 121.038 119.914 -0.010 0.000 2.295 261 V HA -0.258 3.864 4.120 0.003 0.000 0.246 261 V C 2.628 178.728 176.094 0.011 0.000 1.049 261 V CA 1.536 63.830 62.300 -0.010 0.000 1.024 261 V CB -0.522 31.291 31.823 -0.017 0.000 0.648 261 V HN 0.318 nan 8.190 nan 0.000 0.447 262 L N -0.970 120.279 121.223 0.043 0.000 2.056 262 L HA -0.173 4.169 4.340 0.003 0.000 0.207 262 L C 2.412 179.333 176.870 0.086 0.000 1.078 262 L CA 1.429 56.321 54.840 0.087 0.000 0.749 262 L CB -0.535 41.628 42.059 0.175 0.000 0.901 262 L HN 0.295 nan 8.230 nan 0.000 0.433 263 L N -0.300 120.988 121.223 0.107 0.000 1.994 263 L HA -0.230 4.112 4.340 0.003 0.000 0.208 263 L C 2.690 179.540 176.870 -0.033 0.000 1.071 263 L CA 1.504 56.372 54.840 0.046 0.000 0.745 263 L CB -0.462 41.633 42.059 0.061 0.000 0.892 263 L HN 0.199 nan 8.230 nan 0.000 0.431 264 K N -0.152 120.216 120.400 -0.053 0.000 2.097 264 K HA -0.144 4.178 4.320 0.003 0.000 0.206 264 K C 2.275 178.820 176.600 -0.092 0.000 1.049 264 K CA 1.754 57.969 56.287 -0.118 0.000 0.933 264 K CB -0.176 32.259 32.500 -0.109 0.000 0.717 264 K HN 0.398 nan 8.250 nan 0.000 0.442 265 S N 0.299 115.977 115.700 -0.037 0.000 2.436 265 S HA -0.075 4.397 4.470 0.003 0.000 0.228 265 S C 1.966 176.563 174.600 -0.006 0.000 1.014 265 S CA 1.132 59.324 58.200 -0.012 0.000 0.950 265 S CB -0.016 63.184 63.200 -0.000 0.000 0.784 265 S HN 0.270 nan 8.310 nan 0.000 0.504 266 S N 1.060 116.754 115.700 -0.010 0.000 2.511 266 S HA 0.523 4.995 4.470 0.003 0.000 0.214 266 S C 1.943 176.529 174.600 -0.024 0.000 0.997 266 S CA 0.261 58.455 58.200 -0.011 0.000 0.908 266 S CB -0.281 62.922 63.200 0.005 0.000 0.803 266 S HN 0.626 nan 8.310 nan 0.000 0.504 267 A N 2.672 125.467 122.820 -0.043 0.000 1.881 267 A HA -0.159 4.163 4.320 0.003 0.000 0.219 267 A C 2.099 179.671 177.584 -0.021 0.000 1.215 267 A CA 2.078 54.080 52.037 -0.058 0.000 0.648 267 A CB -1.129 17.779 19.000 -0.153 0.000 0.832 267 A HN 0.577 nan 8.150 nan 0.000 0.455 268 I N -0.010 120.580 120.570 0.034 0.000 2.361 268 I HA -0.179 3.993 4.170 0.003 0.000 0.251 268 I C 2.166 178.210 176.117 -0.121 0.000 1.133 268 I CA 1.857 63.128 61.300 -0.048 0.000 1.413 268 I CB -0.427 37.481 38.000 -0.153 0.000 1.073 268 I HN 0.495 nan 8.210 nan 0.000 0.424 269 E N -0.597 119.549 120.200 -0.090 0.000 2.072 269 E HA -0.152 4.200 4.350 0.003 0.000 0.191 269 E C 2.247 178.805 176.600 -0.071 0.000 0.985 269 E CA 1.461 57.795 56.400 -0.110 0.000 0.801 269 E CB -0.110 29.538 29.700 -0.086 0.000 0.750 269 E HN 0.355 nan 8.360 nan 0.000 0.452 270 V N 1.367 121.253 119.914 -0.047 0.000 2.515 270 V HA -0.212 3.910 4.120 0.003 0.000 0.250 270 V C 2.168 178.252 176.094 -0.016 0.000 1.058 270 V CA 1.230 63.507 62.300 -0.038 0.000 1.064 270 V CB -0.318 31.483 31.823 -0.037 0.000 0.675 270 V HN 0.262 nan 8.190 nan 0.000 0.461 271 I N -0.571 119.984 120.570 -0.024 0.000 2.226 271 I HA -0.288 3.884 4.170 0.003 0.000 0.245 271 I C 2.489 178.617 176.117 0.019 0.000 1.100 271 I CA 1.782 63.077 61.300 -0.009 0.000 1.374 271 I CB -0.208 37.753 38.000 -0.065 0.000 1.057 271 I HN 0.276 nan 8.210 nan 0.000 0.413 272 M N -0.141 119.445 119.600 -0.023 0.000 2.117 272 M HA -0.214 4.268 4.480 0.003 0.000 0.262 272 M C 2.328 178.758 176.300 0.216 0.000 1.065 272 M CA 1.781 57.106 55.300 0.041 0.000 1.114 272 M CB -0.346 32.187 32.600 -0.113 0.000 1.361 272 M HN 0.241 nan 8.290 nan 0.000 0.408 273 L N 0.183 121.510 121.223 0.172 0.000 2.005 273 L HA -0.206 4.136 4.340 0.003 0.000 0.207 273 L C 2.847 179.877 176.870 0.267 0.000 1.072 273 L CA 1.466 56.446 54.840 0.233 0.000 0.744 273 L CB -0.668 41.437 42.059 0.077 0.000 0.895 273 L HN 0.376 nan 8.230 nan 0.000 0.433 274 R N 0.099 120.721 120.500 0.203 0.000 2.148 274 R HA -0.116 4.226 4.340 0.003 0.000 0.227 274 R C 2.133 178.712 176.300 0.465 0.000 1.103 274 R CA 1.532 57.828 56.100 0.327 0.000 0.983 274 R CB -0.735 29.750 30.300 0.310 0.000 0.874 274 R HN 0.396 nan 8.270 nan 0.000 0.451 275 S N 0.485 116.440 115.700 0.425 0.000 2.507 275 S HA -0.143 4.329 4.470 0.003 0.000 0.235 275 S C 1.667 176.655 174.600 0.646 0.000 0.988 275 S CA 0.910 59.431 58.200 0.535 0.000 0.944 275 S CB -0.609 62.815 63.200 0.373 0.000 0.762 275 S HN 0.522 nan 8.310 nan 0.000 0.526 276 N N 1.485 120.459 118.700 0.458 0.000 2.364 276 N HA -0.187 4.555 4.740 0.003 0.000 0.183 276 N C 1.792 177.463 175.510 0.269 0.000 1.022 276 N CA 1.241 54.483 53.050 0.320 0.000 0.883 276 N CB -0.177 38.413 38.487 0.171 0.000 0.965 276 N HN 0.746 nan 8.380 nan 0.000 0.438 277 E N 0.145 120.485 120.200 0.234 0.000 2.150 277 E HA -0.111 4.241 4.350 0.003 0.000 0.193 277 E C 1.707 178.509 176.600 0.338 0.000 0.985 277 E CA 1.323 57.813 56.400 0.151 0.000 0.814 277 E CB 0.087 29.745 29.700 -0.070 0.000 0.752 277 E HN 0.412 nan 8.360 nan 0.000 0.466 278 S N -0.654 115.348 115.700 0.504 0.000 2.503 278 S HA 0.030 4.502 4.470 0.003 0.000 0.217 278 S C 0.499 175.298 174.600 0.332 0.000 0.999 278 S CA -0.626 57.838 58.200 0.439 0.000 0.914 278 S CB -0.188 63.236 63.200 0.373 0.000 0.782 278 S HN 0.223 nan 8.310 nan 0.000 0.520 279 F N 3.122 123.179 119.950 0.179 0.000 2.518 279 F HA 0.492 5.021 4.527 0.003 0.000 0.359 279 F C 0.330 176.067 175.800 -0.106 0.000 1.118 279 F CA 0.433 58.334 58.000 -0.166 0.000 1.287 279 F CB 1.074 39.863 39.000 -0.352 0.000 1.132 279 F HN 0.061 nan 8.300 nan 0.000 0.587 280 T N 6.805 120.796 114.554 -0.938 0.000 2.881 280 T HA 0.304 4.656 4.350 0.003 0.000 0.290 280 T C 0.538 174.786 174.700 -0.753 0.000 1.000 280 T CA -0.730 61.032 62.100 -0.563 0.000 0.978 280 T CB 1.141 69.826 68.868 -0.305 0.000 0.997 280 T HN 0.773 nan 8.240 nan 0.000 0.443 281 M N 2.622 122.019 119.600 -0.340 0.000 2.618 281 M HA 0.077 4.559 4.480 0.003 0.000 0.240 281 M C 1.174 177.374 176.300 -0.165 0.000 1.123 281 M CA 0.341 55.524 55.300 -0.195 0.000 1.060 281 M CB 0.069 32.655 32.600 -0.023 0.000 1.535 281 M HN 0.634 nan 8.290 nan 0.000 0.507 282 D N 1.664 121.956 120.400 -0.181 0.000 2.104 282 D HA -0.158 4.484 4.640 0.003 0.000 0.194 282 D C 0.948 177.173 176.300 -0.125 0.000 0.994 282 D CA 1.546 55.472 54.000 -0.124 0.000 0.830 282 D CB -0.047 40.685 40.800 -0.113 0.000 0.959 282 D HN 0.535 nan 8.370 nan 0.000 0.452 283 D N -1.330 118.963 120.400 -0.180 0.000 2.594 283 D HA -0.023 4.619 4.640 0.003 0.000 0.256 283 D C 0.129 176.318 176.300 -0.185 0.000 1.393 283 D CA -0.172 53.743 54.000 -0.143 0.000 0.797 283 D CB 0.101 40.836 40.800 -0.110 0.000 1.110 283 D HN -0.182 nan 8.370 nan 0.000 0.495 284 M N 0.827 120.240 119.600 -0.311 0.000 2.253 284 M HA -0.172 4.311 4.480 0.003 0.000 0.195 284 M C -0.473 175.580 176.300 -0.412 0.000 0.512 284 M CA 0.677 55.760 55.300 -0.360 0.000 0.442 284 M CB -3.044 29.531 32.600 -0.042 0.000 1.189 284 M HN 0.499 nan 8.290 nan 0.000 0.923 285 S N -1.805 113.489 115.700 -0.678 0.000 2.661 285 S HA 0.814 5.286 4.470 0.003 0.000 0.285 285 S C -0.955 173.404 174.600 -0.403 0.000 1.138 285 S CA -0.919 57.088 58.200 -0.322 0.000 0.855 285 S CB 2.382 65.522 63.200 -0.100 0.000 1.136 285 S HN 0.474 nan 8.310 nan 0.000 0.484 286 W N 1.840 123.199 121.300 0.099 0.000 2.283 286 W HA 0.397 5.059 4.660 0.003 0.000 0.317 286 W C -0.668 175.889 176.519 0.063 0.000 1.042 286 W CA -0.455 57.006 57.345 0.193 0.000 1.348 286 W CB 1.449 31.151 29.460 0.404 0.000 1.216 286 W HN 0.582 nan 8.180 nan 0.000 0.404 287 T N 3.026 117.654 114.554 0.123 0.000 2.770 287 T HA 0.196 4.548 4.350 0.003 0.000 0.297 287 T C 0.061 174.701 174.700 -0.100 0.000 0.997 287 T CA -0.189 61.903 62.100 -0.014 0.000 0.949 287 T CB 0.735 69.577 68.868 -0.043 0.000 0.941 287 T HN 0.329 nan 8.240 nan 0.000 0.457 288 C N 4.179 123.345 119.300 -0.223 0.000 2.429 288 C HA 0.749 5.211 4.460 0.003 0.000 0.310 288 C C 1.535 176.415 174.990 -0.184 0.000 1.446 288 C CA -0.375 58.275 59.018 -0.614 0.000 1.747 288 C CB -1.833 25.332 27.740 -0.959 0.000 2.865 288 C HN 1.289 nan 8.230 nan 0.000 0.554 289 G N 2.381 111.182 108.800 0.002 0.000 2.460 289 G HA2 -0.134 3.828 3.960 0.003 0.000 0.207 289 G HA3 -0.134 3.828 3.960 0.003 0.000 0.207 289 G C -0.212 174.689 174.900 0.002 0.000 1.170 289 G CA -0.144 44.991 45.100 0.059 0.000 1.151 289 G HN 0.526 nan 8.290 nan 0.000 0.575 290 N N 1.007 119.698 118.700 -0.014 0.000 2.235 290 N HA 0.069 4.811 4.740 0.003 0.000 0.231 290 N C 1.152 176.572 175.510 -0.150 0.000 1.330 290 N CA 0.591 53.587 53.050 -0.090 0.000 0.898 290 N CB 0.251 38.663 38.487 -0.124 0.000 1.151 290 N HN 0.617 nan 8.380 nan 0.000 0.472 291 Q N -0.218 119.488 119.800 -0.157 0.000 2.181 291 Q HA -0.141 4.201 4.340 0.003 0.000 0.205 291 Q C 0.960 176.817 176.000 -0.239 0.000 0.980 291 Q CA 1.512 57.216 55.803 -0.165 0.000 0.862 291 Q CB -0.420 28.243 28.738 -0.125 0.000 0.905 291 Q HN 0.601 nan 8.270 nan 0.000 0.429 292 D N -0.355 119.832 120.400 -0.355 0.000 2.149 292 D HA -0.162 4.480 4.640 0.003 0.000 0.198 292 D C 0.594 176.602 176.300 -0.486 0.000 0.990 292 D CA 1.216 54.916 54.000 -0.500 0.000 0.839 292 D CB -0.204 40.118 40.800 -0.797 0.000 0.948 292 D HN 0.445 nan 8.370 nan 0.000 0.460 293 Y N -0.074 120.127 120.300 -0.165 0.000 2.801 293 Y HA 0.232 4.783 4.550 0.002 0.000 0.318 293 Y C 0.611 176.070 175.900 -0.734 0.000 1.073 293 Y CA -0.712 57.221 58.100 -0.279 0.000 1.360 293 Y CB 0.283 38.770 38.460 0.046 0.000 1.220 293 Y HN -0.303 nan 8.280 nan 0.000 0.536 294 K N 1.222 121.276 120.400 -0.577 0.000 2.235 294 K HA 0.377 4.699 4.320 0.003 0.000 0.266 294 K C -1.773 174.538 176.600 -0.481 0.000 0.980 294 K CA -0.546 55.479 56.287 -0.438 0.000 0.849 294 K CB 0.791 33.178 32.500 -0.189 0.000 1.098 294 K HN 0.171 nan 8.250 nan 0.000 0.445 295 Y N 3.211 123.669 120.300 0.263 0.000 2.341 295 Y HA 0.448 5.000 4.550 0.003 0.000 0.338 295 Y C 0.160 176.286 175.900 0.378 0.000 0.965 295 Y CA -1.009 57.272 58.100 0.302 0.000 1.108 295 Y CB 1.628 40.272 38.460 0.307 0.000 1.180 295 Y HN 0.417 nan 8.280 nan 0.000 0.458 296 R N 0.677 121.416 120.500 0.399 0.000 3.006 296 R HA 0.525 4.867 4.340 0.003 0.000 0.235 296 R C 0.619 177.121 176.300 0.337 0.000 1.362 296 R CA -1.011 55.282 56.100 0.322 0.000 1.067 296 R CB 0.741 31.143 30.300 0.169 0.000 1.396 296 R HN 0.450 nan 8.270 nan 0.000 0.504 297 V N 0.835 120.911 119.914 0.270 0.000 2.324 297 V HA -0.305 3.817 4.120 0.003 0.000 0.250 297 V C 2.391 178.595 176.094 0.183 0.000 1.060 297 V CA 2.629 65.069 62.300 0.234 0.000 1.042 297 V CB -0.811 31.115 31.823 0.171 0.000 0.650 297 V HN 0.985 nan 8.190 nan 0.000 0.450 298 S N -0.105 115.685 115.700 0.150 0.000 2.383 298 S HA -0.275 4.197 4.470 0.003 0.000 0.229 298 S C 1.657 176.336 174.600 0.132 0.000 1.030 298 S CA 1.743 60.015 58.200 0.119 0.000 1.002 298 S CB -0.610 62.646 63.200 0.093 0.000 0.829 298 S HN 0.653 nan 8.310 nan 0.000 0.467 299 D N 1.344 121.848 120.400 0.174 0.000 2.178 299 D HA -0.016 4.626 4.640 0.003 0.000 0.202 299 D C 2.079 178.481 176.300 0.169 0.000 0.974 299 D CA 1.130 55.246 54.000 0.193 0.000 0.841 299 D CB -0.236 40.742 40.800 0.298 0.000 0.953 299 D HN 0.403 nan 8.370 nan 0.000 0.478 300 V N 1.473 121.491 119.914 0.173 0.000 2.591 300 V HA -0.159 3.963 4.120 0.003 0.000 0.249 300 V C 2.734 178.914 176.094 0.145 0.000 1.053 300 V CA 1.884 64.269 62.300 0.140 0.000 1.068 300 V CB -0.800 31.102 31.823 0.130 0.000 0.689 300 V HN 0.320 nan 8.190 nan 0.000 0.462 301 T N -1.748 112.883 114.554 0.127 0.000 2.951 301 T HA -0.161 4.191 4.350 0.003 0.000 0.268 301 T C 1.693 176.431 174.700 0.063 0.000 1.073 301 T CA 1.000 63.158 62.100 0.096 0.000 1.134 301 T CB -0.324 68.594 68.868 0.083 0.000 0.884 301 T HN 0.421 nan 8.240 nan 0.000 0.479 302 K N 1.162 121.605 120.400 0.072 0.000 2.504 302 K HA 0.306 4.628 4.320 0.003 0.000 0.195 302 K C 2.010 178.632 176.600 0.036 0.000 1.036 302 K CA 0.624 56.942 56.287 0.052 0.000 0.984 302 K CB -0.057 32.483 32.500 0.067 0.000 0.788 302 K HN 0.486 nan 8.250 nan 0.000 0.488 303 A N 0.046 122.890 122.820 0.041 0.000 2.308 303 A HA 0.300 4.622 4.320 0.003 0.000 0.217 303 A C 1.243 178.774 177.584 -0.088 0.000 1.216 303 A CA 0.560 52.602 52.037 0.009 0.000 0.864 303 A CB 0.161 19.195 19.000 0.057 0.000 0.902 303 A HN 0.331 nan 8.150 nan 0.000 0.499 304 G N -1.344 107.399 108.800 -0.095 0.000 2.179 304 G HA2 -0.159 3.804 3.960 0.003 0.000 0.220 304 G HA3 -0.159 3.804 3.960 0.003 0.000 0.220 304 G C 0.040 174.767 174.900 -0.289 0.000 0.990 304 G CA 0.080 45.060 45.100 -0.201 0.000 0.646 304 G HN 0.585 nan 8.290 nan 0.000 0.517 305 H N 0.868 119.919 119.070 -0.032 0.000 2.496 305 H HA 0.698 5.256 4.556 0.003 0.000 0.342 305 H C 0.719 176.043 175.328 -0.005 0.000 1.170 305 H CA 0.526 56.556 56.048 -0.030 0.000 1.274 305 H CB 1.739 31.491 29.762 -0.016 0.000 1.538 305 H HN 0.478 nan 8.280 nan 0.000 0.542 306 S N 0.646 116.430 115.700 0.140 0.000 2.718 306 S HA 0.282 4.754 4.470 0.003 0.000 0.300 306 S C 1.394 176.046 174.600 0.088 0.000 1.117 306 S CA -0.916 57.334 58.200 0.085 0.000 1.002 306 S CB 0.851 64.082 63.200 0.050 0.000 1.092 306 S HN 0.549 nan 8.310 nan 0.000 0.542 307 L N 0.533 121.798 121.223 0.070 0.000 2.265 307 L HA -0.092 4.250 4.340 0.003 0.000 0.215 307 L C 2.413 179.318 176.870 0.058 0.000 1.117 307 L CA 1.238 56.119 54.840 0.069 0.000 0.782 307 L CB -0.882 41.212 42.059 0.059 0.000 0.914 307 L HN 0.786 nan 8.230 nan 0.000 0.441 308 E N 0.112 120.341 120.200 0.049 0.000 2.267 308 E HA -0.241 4.111 4.350 0.003 0.000 0.197 308 E C 1.918 178.539 176.600 0.034 0.000 0.998 308 E CA 1.103 57.526 56.400 0.038 0.000 0.830 308 E CB 0.011 29.730 29.700 0.031 0.000 0.751 308 E HN 0.363 nan 8.360 nan 0.000 0.491 309 L N -0.264 120.983 121.223 0.040 0.000 2.433 309 L HA 0.142 4.484 4.340 0.003 0.000 0.200 309 L C 1.854 178.741 176.870 0.030 0.000 1.059 309 L CA 0.857 55.707 54.840 0.015 0.000 0.835 309 L CB 0.031 42.081 42.059 -0.016 0.000 1.076 309 L HN -0.016 nan 8.230 nan 0.000 0.481 310 I N 0.119 120.726 120.570 0.061 0.000 2.163 310 I HA -0.265 3.907 4.170 0.003 0.000 0.243 310 I C 2.267 178.463 176.117 0.133 0.000 1.085 310 I CA 1.605 62.975 61.300 0.116 0.000 1.347 310 I CB -0.500 37.587 38.000 0.144 0.000 1.044 310 I HN 0.356 nan 8.210 nan 0.000 0.408 311 E N 0.798 121.057 120.200 0.098 0.000 2.051 311 E HA -0.193 4.159 4.350 0.003 0.000 0.192 311 E C -0.422 176.225 176.600 0.078 0.000 0.991 311 E CA 1.311 57.763 56.400 0.087 0.000 0.799 311 E CB -1.129 28.611 29.700 0.067 0.000 0.748 311 E HN 0.453 nan 8.360 nan 0.000 0.449 312 P HA -0.139 nan 4.420 nan 0.000 0.218 312 P C 1.476 178.834 177.300 0.096 0.000 1.149 312 P CA 0.721 63.860 63.100 0.066 0.000 0.817 312 P CB 0.057 31.781 31.700 0.040 0.000 0.785 313 L N -0.737 120.544 121.223 0.098 0.000 2.056 313 L HA -0.121 4.221 4.340 0.003 0.000 0.207 313 L C 2.002 178.968 176.870 0.160 0.000 1.078 313 L CA 1.913 56.841 54.840 0.147 0.000 0.749 313 L CB -1.176 40.984 42.059 0.168 0.000 0.901 313 L HN -0.139 nan 8.230 nan 0.000 0.433 314 I N -0.145 120.487 120.570 0.104 0.000 2.226 314 I HA -0.285 3.887 4.170 0.003 0.000 0.245 314 I C 2.496 178.556 176.117 -0.096 0.000 1.100 314 I CA 1.324 62.590 61.300 -0.058 0.000 1.374 314 I CB -1.148 36.886 38.000 0.057 0.000 1.057 314 I HN 0.422 nan 8.210 nan 0.000 0.413 315 K N 0.444 120.850 120.400 0.010 0.000 2.057 315 K HA -0.234 4.088 4.320 0.003 0.000 0.207 315 K C 2.297 178.887 176.600 -0.016 0.000 1.049 315 K CA 1.392 57.682 56.287 0.005 0.000 0.931 315 K CB -0.272 32.253 32.500 0.041 0.000 0.714 315 K HN 0.121 nan 8.250 nan 0.000 0.440 316 F N 1.892 121.781 119.950 -0.103 0.000 2.134 316 F HA -0.227 4.302 4.527 0.003 0.000 0.299 316 F C 2.268 177.962 175.800 -0.178 0.000 1.097 316 F CA 1.429 59.368 58.000 -0.103 0.000 1.264 316 F CB -0.092 38.869 39.000 -0.065 0.000 1.001 316 F HN 0.077 nan 8.300 nan 0.000 0.479 317 Q N 0.245 119.880 119.800 -0.274 0.000 2.084 317 Q HA -0.144 4.199 4.340 0.003 0.000 0.202 317 Q C 2.565 178.220 176.000 -0.575 0.000 0.978 317 Q CA 1.762 57.175 55.803 -0.649 0.000 0.844 317 Q CB -1.062 26.736 28.738 -1.566 0.000 0.898 317 Q HN 0.414 nan 8.270 nan 0.000 0.426 318 V N 0.388 120.064 119.914 -0.397 0.000 2.307 318 V HA -0.171 3.951 4.120 0.003 0.000 0.245 318 V C 2.353 178.351 176.094 -0.160 0.000 1.045 318 V CA 1.923 64.138 62.300 -0.142 0.000 1.024 318 V CB -1.251 30.549 31.823 -0.038 0.000 0.651 318 V HN 0.439 nan 8.190 nan 0.000 0.449 319 G N -0.147 108.524 108.800 -0.214 0.000 2.440 319 G HA2 -0.265 3.697 3.960 0.003 0.000 0.218 319 G HA3 -0.265 3.697 3.960 0.003 0.000 0.218 319 G C 1.583 176.324 174.900 -0.265 0.000 1.154 319 G CA 1.226 46.199 45.100 -0.210 0.000 0.767 319 G HN 0.427 nan 8.290 nan 0.000 0.552 320 L N 0.602 121.570 121.223 -0.425 0.000 2.056 320 L HA 0.152 4.494 4.340 0.003 0.000 0.207 320 L C 2.603 179.359 176.870 -0.189 0.000 1.078 320 L CA 2.190 56.805 54.840 -0.376 0.000 0.749 320 L CB -0.540 41.188 42.059 -0.552 0.000 0.901 320 L HN 0.181 nan 8.230 nan 0.000 0.433 321 K N 0.172 120.479 120.400 -0.154 0.000 2.097 321 K HA -0.165 4.157 4.320 0.003 0.000 0.206 321 K C 1.961 178.538 176.600 -0.038 0.000 1.049 321 K CA 1.630 57.887 56.287 -0.050 0.000 0.933 321 K CB -0.152 32.366 32.500 0.030 0.000 0.717 321 K HN 0.309 nan 8.250 nan 0.000 0.442 322 K N 0.155 120.521 120.400 -0.057 0.000 2.439 322 K HA 0.009 4.331 4.320 0.003 0.000 0.197 322 K C 1.555 178.130 176.600 -0.041 0.000 1.041 322 K CA 0.596 56.859 56.287 -0.039 0.000 0.970 322 K CB 0.009 32.483 32.500 -0.042 0.000 0.773 322 K HN 0.186 nan 8.250 nan 0.000 0.479 323 L N 0.408 121.595 121.223 -0.060 0.000 2.395 323 L HA -0.045 4.297 4.340 0.003 0.000 0.218 323 L C -0.342 176.515 176.870 -0.022 0.000 1.130 323 L CA 0.282 55.088 54.840 -0.057 0.000 0.826 323 L CB -0.692 41.321 42.059 -0.078 0.000 0.941 323 L HN 0.305 nan 8.230 nan 0.000 0.451 324 N N 0.462 119.164 118.700 0.003 0.000 2.705 324 N HA -0.186 4.556 4.740 0.003 0.000 0.255 324 N C -0.483 175.092 175.510 0.109 0.000 1.008 324 N CA 0.235 53.316 53.050 0.053 0.000 0.742 324 N CB -1.439 37.092 38.487 0.074 0.000 0.906 324 N HN 0.238 nan 8.380 nan 0.000 0.541 325 L N 0.608 121.874 121.223 0.072 0.000 2.485 325 L HA 0.085 4.427 4.340 0.003 0.000 0.275 325 L C 1.348 178.355 176.870 0.228 0.000 1.207 325 L CA 0.078 54.984 54.840 0.110 0.000 0.855 325 L CB 0.287 42.391 42.059 0.075 0.000 1.114 325 L HN 0.382 nan 8.230 nan 0.000 0.485 326 H N 1.221 120.370 119.070 0.132 0.000 2.607 326 H HA -0.026 4.532 4.556 0.003 0.000 0.367 326 H C 0.609 175.963 175.328 0.044 0.000 1.181 326 H CA -0.471 55.647 56.048 0.117 0.000 1.402 326 H CB 1.376 31.267 29.762 0.215 0.000 1.474 326 H HN 0.658 nan 8.280 nan 0.000 0.596 327 E N 1.608 121.898 120.200 0.150 0.000 2.160 327 E HA -0.227 4.125 4.350 0.003 0.000 0.195 327 E C 1.152 177.772 176.600 0.033 0.000 0.991 327 E CA 1.326 57.778 56.400 0.087 0.000 0.810 327 E CB 0.214 29.982 29.700 0.113 0.000 0.742 327 E HN 0.591 nan 8.360 nan 0.000 0.466 328 E N 0.711 120.887 120.200 -0.040 0.000 2.058 328 E HA -0.207 4.145 4.350 0.003 0.000 0.194 328 E C 1.893 178.325 176.600 -0.280 0.000 0.997 328 E CA 1.668 57.908 56.400 -0.267 0.000 0.801 328 E CB -0.057 29.216 29.700 -0.712 0.000 0.746 328 E HN 0.365 nan 8.360 nan 0.000 0.450 329 E N -0.801 119.275 120.200 -0.208 0.000 2.106 329 E HA -0.205 4.147 4.350 0.003 0.000 0.192 329 E C 1.956 178.541 176.600 -0.025 0.000 0.984 329 E CA 1.125 57.468 56.400 -0.095 0.000 0.806 329 E CB -0.140 29.561 29.700 0.002 0.000 0.750 329 E HN 0.333 nan 8.360 nan 0.000 0.458 330 H N 0.571 119.580 119.070 -0.102 0.000 2.321 330 H HA -0.122 4.436 4.556 0.003 0.000 0.300 330 H C 2.068 177.288 175.328 -0.181 0.000 1.087 330 H CA 2.104 58.072 56.048 -0.135 0.000 1.319 330 H CB -0.177 29.486 29.762 -0.164 0.000 1.379 330 H HN 0.112 nan 8.280 nan 0.000 0.501 331 V N -1.208 118.571 119.914 -0.225 0.000 2.548 331 V HA -0.107 4.015 4.120 0.003 0.000 0.249 331 V C 2.446 178.514 176.094 -0.044 0.000 1.055 331 V CA 1.635 63.806 62.300 -0.216 0.000 1.065 331 V CB -0.889 30.893 31.823 -0.067 0.000 0.681 331 V HN 0.362 nan 8.190 nan 0.000 0.462 332 L N -0.731 120.455 121.223 -0.061 0.000 2.093 332 L HA -0.059 4.283 4.340 0.003 0.000 0.208 332 L C 2.549 179.408 176.870 -0.017 0.000 1.085 332 L CA 1.544 56.370 54.840 -0.022 0.000 0.755 332 L CB -0.476 41.560 42.059 -0.037 0.000 0.904 332 L HN 0.376 nan 8.230 nan 0.000 0.435 333 L N -0.481 120.705 121.223 -0.061 0.000 2.046 333 L HA -0.222 4.120 4.340 0.003 0.000 0.208 333 L C 2.428 179.259 176.870 -0.066 0.000 1.077 333 L CA 1.821 56.626 54.840 -0.058 0.000 0.747 333 L CB -0.334 41.680 42.059 -0.074 0.000 0.896 333 L HN 0.181 nan 8.230 nan 0.000 0.432 334 M N -1.375 118.143 119.600 -0.136 0.000 2.117 334 M HA -0.170 4.312 4.480 0.003 0.000 0.262 334 M C 2.274 178.622 176.300 0.079 0.000 1.065 334 M CA 1.682 56.924 55.300 -0.097 0.000 1.114 334 M CB -0.570 31.849 32.600 -0.302 0.000 1.361 334 M HN 0.423 nan 8.290 nan 0.000 0.408 335 A N 0.687 123.596 122.820 0.149 0.000 1.902 335 A HA -0.131 4.191 4.320 0.003 0.000 0.217 335 A C 2.045 179.658 177.584 0.049 0.000 1.181 335 A CA 1.434 53.535 52.037 0.107 0.000 0.623 335 A CB -0.873 18.151 19.000 0.039 0.000 0.818 335 A HN 0.453 nan 8.150 nan 0.000 0.443 336 I N -0.843 119.750 120.570 0.038 0.000 2.286 336 I HA -0.284 3.888 4.170 0.003 0.000 0.248 336 I C 2.692 178.827 176.117 0.030 0.000 1.115 336 I CA 1.142 62.464 61.300 0.036 0.000 1.392 336 I CB -0.402 37.619 38.000 0.035 0.000 1.065 336 I HN 0.586 nan 8.210 nan 0.000 0.418 337 C N 1.328 120.640 119.300 0.020 0.000 2.432 337 C HA -0.153 4.309 4.460 0.003 0.000 0.277 337 C C 2.728 177.733 174.990 0.026 0.000 1.249 337 C CA 0.859 59.885 59.018 0.013 0.000 1.725 337 C CB -0.821 26.918 27.740 -0.001 0.000 2.028 337 C HN 0.405 nan 8.230 nan 0.000 0.477 338 I N 0.975 121.568 120.570 0.038 0.000 2.202 338 I HA -0.087 4.085 4.170 0.003 0.000 0.242 338 I C 1.074 177.247 176.117 0.094 0.000 1.091 338 I CA 1.188 62.518 61.300 0.050 0.000 1.368 338 I CB -0.359 37.650 38.000 0.014 0.000 1.058 338 I HN 0.089 nan 8.210 nan 0.000 0.410 339 V N 2.188 122.159 119.914 0.096 0.000 2.071 339 V HA 0.102 4.224 4.120 0.003 0.000 0.254 339 V C -0.038 176.096 176.094 0.068 0.000 1.456 339 V CA 0.084 62.454 62.300 0.116 0.000 1.383 339 V CB -0.892 31.002 31.823 0.119 0.000 1.433 339 V HN 0.168 nan 8.190 nan 0.000 0.499 340 S N 5.442 121.176 115.700 0.057 0.000 2.456 340 S HA 0.386 4.858 4.470 0.003 0.000 0.316 340 S C -1.320 173.296 174.600 0.027 0.000 1.089 340 S CA -0.947 57.274 58.200 0.035 0.000 1.101 340 S CB 2.001 65.216 63.200 0.026 0.000 0.995 340 S HN 0.467 nan 8.310 nan 0.000 0.468 341 P HA -0.046 nan 4.420 nan 0.000 0.229 341 P C 0.208 177.513 177.300 0.008 0.000 1.160 341 P CA 0.763 63.869 63.100 0.011 0.000 0.777 341 P CB -0.027 31.679 31.700 0.010 0.000 0.814 342 D N -0.137 120.269 120.400 0.010 0.000 2.881 342 D HA 0.049 4.691 4.640 0.003 0.000 0.240 342 D C -0.008 176.296 176.300 0.006 0.000 1.249 342 D CA -0.321 53.683 54.000 0.007 0.000 0.839 342 D CB -0.048 40.756 40.800 0.007 0.000 1.042 342 D HN -0.043 nan 8.370 nan 0.000 0.475 343 R N 2.011 122.515 120.500 0.006 0.000 2.294 343 R HA 0.364 4.706 4.340 0.003 0.000 0.319 343 R C -2.391 173.910 176.300 0.002 0.000 0.984 343 R CA -2.078 54.025 56.100 0.006 0.000 0.861 343 R CB 1.034 31.340 30.300 0.010 0.000 1.104 343 R HN 0.186 nan 8.270 nan 0.000 0.451 344 P HA -0.006 nan 4.420 nan 0.000 0.264 344 P C 0.590 177.889 177.300 -0.002 0.000 1.193 344 P CA 0.609 63.709 63.100 0.001 0.000 0.763 344 P CB 0.671 32.373 31.700 0.003 0.000 0.810 345 G N 1.709 110.506 108.800 -0.005 0.000 2.213 345 G HA2 -0.222 3.740 3.960 0.003 0.000 0.236 345 G HA3 -0.222 3.740 3.960 0.003 0.000 0.236 345 G C 0.087 174.979 174.900 -0.013 0.000 0.991 345 G CA 0.014 45.108 45.100 -0.009 0.000 0.629 345 G HN 0.725 nan 8.290 nan 0.000 0.517 346 V N -0.972 118.934 119.914 -0.012 0.000 2.740 346 V HA 0.588 4.710 4.120 0.003 0.000 0.303 346 V C 1.273 177.355 176.094 -0.021 0.000 1.054 346 V CA 0.412 62.700 62.300 -0.019 0.000 1.106 346 V CB 1.500 33.314 31.823 -0.015 0.000 0.957 346 V HN 0.201 nan 8.190 nan 0.000 0.486 347 Q N 1.602 121.386 119.800 -0.028 0.000 2.200 347 Q HA 0.102 4.444 4.340 0.003 0.000 0.197 347 Q C 0.674 176.658 176.000 -0.027 0.000 0.953 347 Q CA 1.000 56.788 55.803 -0.027 0.000 0.851 347 Q CB 0.018 28.738 28.738 -0.031 0.000 0.938 347 Q HN 0.980 nan 8.270 nan 0.000 0.488 348 D N 0.485 120.865 120.400 -0.034 0.000 2.638 348 D HA 0.339 4.981 4.640 0.003 0.000 0.245 348 D C 0.525 176.809 176.300 -0.027 0.000 1.176 348 D CA -0.185 53.796 54.000 -0.032 0.000 0.996 348 D CB 0.563 41.338 40.800 -0.041 0.000 1.012 348 D HN 0.084 nan 8.370 nan 0.000 0.515 349 A N 2.209 125.018 122.820 -0.018 0.000 1.972 349 A HA -0.068 4.254 4.320 0.003 0.000 0.219 349 A C 2.157 179.736 177.584 -0.009 0.000 1.169 349 A CA 1.695 53.725 52.037 -0.011 0.000 0.635 349 A CB -0.249 18.747 19.000 -0.007 0.000 0.810 349 A HN 0.505 nan 8.150 nan 0.000 0.446 350 A N -0.451 122.363 122.820 -0.011 0.000 1.877 350 A HA -0.032 4.290 4.320 0.003 0.000 0.216 350 A C 2.119 179.697 177.584 -0.010 0.000 1.186 350 A CA 1.724 53.756 52.037 -0.008 0.000 0.620 350 A CB -0.616 18.378 19.000 -0.009 0.000 0.822 350 A HN 0.664 nan 8.150 nan 0.000 0.443 351 L N 0.042 121.255 121.223 -0.018 0.000 2.046 351 L HA -0.083 4.259 4.340 0.003 0.000 0.208 351 L C 2.222 179.082 176.870 -0.018 0.000 1.077 351 L CA 1.651 56.478 54.840 -0.022 0.000 0.747 351 L CB -0.449 41.589 42.059 -0.036 0.000 0.896 351 L HN 0.446 nan 8.230 nan 0.000 0.432 352 I N -0.542 120.016 120.570 -0.019 0.000 2.226 352 I HA -0.298 3.874 4.170 0.003 0.000 0.245 352 I C 2.502 178.625 176.117 0.010 0.000 1.100 352 I CA 1.684 62.981 61.300 -0.006 0.000 1.374 352 I CB -0.391 37.605 38.000 -0.006 0.000 1.057 352 I HN 0.424 nan 8.210 nan 0.000 0.413 353 E N 1.289 121.493 120.200 0.007 0.000 2.150 353 E HA -0.221 4.131 4.350 0.003 0.000 0.193 353 E C 2.252 178.860 176.600 0.014 0.000 0.985 353 E CA 1.177 57.585 56.400 0.013 0.000 0.814 353 E CB 0.018 29.724 29.700 0.010 0.000 0.752 353 E HN 0.486 nan 8.360 nan 0.000 0.466 354 A N 0.919 123.744 122.820 0.007 0.000 1.898 354 A HA -0.135 4.187 4.320 0.003 0.000 0.216 354 A C 2.120 179.710 177.584 0.010 0.000 1.181 354 A CA 1.199 53.240 52.037 0.006 0.000 0.620 354 A CB -0.511 18.489 19.000 -0.000 0.000 0.819 354 A HN 0.319 nan 8.150 nan 0.000 0.442 355 I N -0.808 119.770 120.570 0.012 0.000 2.252 355 I HA -0.274 3.898 4.170 0.003 0.000 0.245 355 I C 2.793 178.926 176.117 0.028 0.000 1.102 355 I CA 1.675 62.986 61.300 0.020 0.000 1.385 355 I CB -0.351 37.666 38.000 0.028 0.000 1.064 355 I HN 0.495 nan 8.210 nan 0.000 0.414 356 Q N 0.834 120.654 119.800 0.033 0.000 2.124 356 Q HA -0.243 4.099 4.340 0.003 0.000 0.202 356 Q C 1.660 177.684 176.000 0.040 0.000 0.977 356 Q CA 1.732 57.559 55.803 0.040 0.000 0.850 356 Q CB 0.069 28.832 28.738 0.041 0.000 0.901 356 Q HN 0.441 nan 8.270 nan 0.000 0.429 357 D N -0.031 120.388 120.400 0.032 0.000 2.144 357 D HA -0.173 4.469 4.640 0.003 0.000 0.199 357 D C 1.838 178.152 176.300 0.022 0.000 0.984 357 D CA 0.946 54.964 54.000 0.030 0.000 0.834 357 D CB -0.198 40.614 40.800 0.020 0.000 0.955 357 D HN 0.259 nan 8.370 nan 0.000 0.465 358 R N 0.378 120.889 120.500 0.018 0.000 2.081 358 R HA -0.062 4.280 4.340 0.003 0.000 0.235 358 R C 2.378 178.689 176.300 0.017 0.000 1.131 358 R CA 0.779 56.887 56.100 0.013 0.000 0.960 358 R CB -0.191 30.115 30.300 0.010 0.000 0.856 358 R HN 0.170 nan 8.270 nan 0.000 0.436 359 L N -0.172 121.066 121.223 0.024 0.000 2.072 359 L HA -0.094 4.248 4.340 0.003 0.000 0.205 359 L C 2.485 179.383 176.870 0.046 0.000 1.079 359 L CA 1.167 56.024 54.840 0.028 0.000 0.752 359 L CB -0.326 41.750 42.059 0.029 0.000 0.906 359 L HN 0.178 nan 8.230 nan 0.000 0.436 360 S N 0.035 115.772 115.700 0.063 0.000 2.368 360 S HA -0.127 4.345 4.470 0.003 0.000 0.225 360 S C 1.744 176.360 174.600 0.027 0.000 1.030 360 S CA 1.160 59.422 58.200 0.104 0.000 0.999 360 S CB -0.315 62.967 63.200 0.137 0.000 0.844 360 S HN 0.435 nan 8.310 nan 0.000 0.459 361 N N 1.175 119.874 118.700 -0.003 0.000 2.188 361 N HA -0.048 4.694 4.740 0.003 0.000 0.184 361 N C 1.751 177.246 175.510 -0.025 0.000 1.018 361 N CA 1.289 54.314 53.050 -0.042 0.000 0.858 361 N CB -0.806 37.665 38.487 -0.025 0.000 0.989 361 N HN 0.340 nan 8.380 nan 0.000 0.426 362 T N 1.858 116.418 114.554 0.010 0.000 2.708 362 T HA -0.097 4.255 4.350 0.003 0.000 0.266 362 T C 1.986 176.727 174.700 0.068 0.000 1.037 362 T CA 0.617 62.739 62.100 0.037 0.000 1.146 362 T CB -0.339 68.549 68.868 0.034 0.000 0.865 362 T HN 0.082 nan 8.240 nan 0.000 0.435 363 L N 1.173 122.434 121.223 0.063 0.000 2.017 363 L HA -0.083 4.259 4.340 0.003 0.000 0.208 363 L C 2.468 179.385 176.870 0.079 0.000 1.073 363 L CA 1.784 56.688 54.840 0.107 0.000 0.745 363 L CB -0.782 41.369 42.059 0.153 0.000 0.894 363 L HN 0.248 nan 8.230 nan 0.000 0.432 364 Q N -1.262 118.477 119.800 -0.102 0.000 2.096 364 Q HA -0.197 4.145 4.340 0.003 0.000 0.204 364 Q C 1.992 177.917 176.000 -0.124 0.000 0.982 364 Q CA 2.308 57.935 55.803 -0.293 0.000 0.850 364 Q CB -0.274 28.151 28.738 -0.522 0.000 0.901 364 Q HN 0.575 nan 8.270 nan 0.000 0.422 365 T N 0.072 114.593 114.554 -0.054 0.000 2.737 365 T HA -0.193 4.159 4.350 0.003 0.000 0.265 365 T C 1.454 176.167 174.700 0.022 0.000 1.038 365 T CA 1.311 63.400 62.100 -0.020 0.000 1.144 365 T CB -0.480 68.388 68.868 0.001 0.000 0.866 365 T HN 0.366 nan 8.240 nan 0.000 0.434 366 Y N 1.667 121.957 120.300 -0.016 0.000 2.128 366 Y HA -0.117 4.435 4.550 0.004 0.000 0.284 366 Y C 2.036 177.950 175.900 0.024 0.000 1.154 366 Y CA 1.025 59.131 58.100 0.011 0.000 1.149 366 Y CB -0.494 37.984 38.460 0.030 0.000 0.976 366 Y HN 0.164 nan 8.280 nan 0.000 0.505 367 I N 0.037 120.727 120.570 0.200 0.000 2.226 367 I HA -0.334 3.838 4.170 0.003 0.000 0.245 367 I C 2.456 178.615 176.117 0.071 0.000 1.100 367 I CA 1.504 62.927 61.300 0.204 0.000 1.374 367 I CB -0.417 37.693 38.000 0.184 0.000 1.057 367 I HN 0.210 nan 8.210 nan 0.000 0.413 368 R N -0.258 120.238 120.500 -0.006 0.000 2.115 368 R HA -0.119 4.223 4.340 0.003 0.000 0.230 368 R C 2.387 178.653 176.300 -0.057 0.000 1.111 368 R CA 1.428 57.520 56.100 -0.014 0.000 0.976 368 R CB -0.556 29.723 30.300 -0.035 0.000 0.870 368 R HN 0.426 nan 8.270 nan 0.000 0.445 369 C N -0.006 119.214 119.300 -0.134 0.000 2.446 369 C HA -0.006 4.456 4.460 0.003 0.000 0.277 369 C C 2.288 177.132 174.990 -0.243 0.000 1.275 369 C CA 0.587 59.497 59.018 -0.180 0.000 1.727 369 C CB -0.568 27.038 27.740 -0.222 0.000 2.010 369 C HN 0.353 nan 8.230 nan 0.000 0.486 370 R N -0.526 119.736 120.500 -0.396 0.000 2.290 370 R HA 0.168 4.511 4.340 0.003 0.000 0.197 370 R C -0.012 175.961 176.300 -0.545 0.000 0.913 370 R CA 0.533 56.349 56.100 -0.472 0.000 1.040 370 R CB -0.234 29.685 30.300 -0.636 0.000 0.992 370 R HN 0.599 nan 8.270 nan 0.000 0.500 371 H N 0.137 119.163 119.070 -0.073 0.000 2.744 371 H HA 0.289 4.847 4.556 0.003 0.000 0.339 371 H C -2.466 172.862 175.328 -0.000 0.000 1.004 371 H CA -2.486 53.550 56.048 -0.020 0.000 1.257 371 H CB 1.978 31.727 29.762 -0.021 0.000 1.552 371 H HN -0.079 nan 8.280 nan 0.000 0.522 372 P HA 0.130 nan 4.420 nan 0.000 0.272 372 P C -2.539 174.820 177.300 0.099 0.000 1.223 372 P CA -1.279 61.868 63.100 0.078 0.000 0.784 372 P CB 0.522 32.253 31.700 0.051 0.000 0.923 376 S N 1.904 117.675 115.700 0.119 0.000 2.351 376 S HA -0.211 4.261 4.470 0.003 0.000 0.220 376 S C 1.828 176.503 174.600 0.125 0.000 1.035 376 S CA 1.993 60.271 58.200 0.130 0.000 1.031 376 S CB -0.469 62.839 63.200 0.181 0.000 0.928 376 S HN 0.630 nan 8.310 nan 0.000 0.433 377 H N 1.799 120.893 119.070 0.040 0.000 2.389 377 H HA 0.228 4.786 4.556 0.003 0.000 0.299 377 H C 2.051 177.421 175.328 0.070 0.000 1.081 377 H CA 1.422 57.508 56.048 0.063 0.000 1.345 377 H CB -0.496 29.290 29.762 0.041 0.000 1.393 377 H HN 0.295 nan 8.280 nan 0.000 0.520 378 L N -0.626 120.690 121.223 0.156 0.000 2.056 378 L HA -0.130 4.212 4.340 0.003 0.000 0.207 378 L C 2.249 179.139 176.870 0.033 0.000 1.078 378 L CA 0.596 55.481 54.840 0.074 0.000 0.749 378 L CB -0.365 41.717 42.059 0.037 0.000 0.901 378 L HN 0.236 nan 8.230 nan 0.000 0.433 379 L N -0.716 120.512 121.223 0.008 0.000 2.017 379 L HA -0.268 4.074 4.340 0.003 0.000 0.208 379 L C 2.519 179.397 176.870 0.013 0.000 1.073 379 L CA 1.841 56.657 54.840 -0.041 0.000 0.745 379 L CB -0.854 41.116 42.059 -0.149 0.000 0.894 379 L HN 0.160 nan 8.230 nan 0.000 0.432 380 Y N 0.317 120.584 120.300 -0.055 0.000 2.165 380 Y HA -0.233 4.319 4.550 0.003 0.000 0.286 380 Y C 2.384 178.268 175.900 -0.027 0.000 1.155 380 Y CA 1.866 59.940 58.100 -0.043 0.000 1.164 380 Y CB -0.682 37.741 38.460 -0.060 0.000 0.978 380 Y HN 0.272 nan 8.280 nan 0.000 0.513 381 A N 0.297 123.107 122.820 -0.018 0.000 1.902 381 A HA -0.205 4.117 4.320 0.003 0.000 0.217 381 A C 2.242 179.754 177.584 -0.120 0.000 1.181 381 A CA 1.980 53.966 52.037 -0.084 0.000 0.623 381 A CB -0.563 18.452 19.000 0.024 0.000 0.818 381 A HN 0.523 nan 8.150 nan 0.000 0.443 382 K N -0.978 119.372 120.400 -0.082 0.000 2.097 382 K HA -0.046 4.276 4.320 0.003 0.000 0.205 382 K C 2.073 178.608 176.600 -0.108 0.000 1.050 382 K CA 1.571 57.810 56.287 -0.080 0.000 0.938 382 K CB -0.266 32.194 32.500 -0.066 0.000 0.718 382 K HN 0.523 nan 8.250 nan 0.000 0.442 383 M N 0.446 119.959 119.600 -0.145 0.000 2.132 383 M HA -0.129 4.353 4.480 0.003 0.000 0.263 383 M C 1.979 178.175 176.300 -0.174 0.000 1.065 383 M CA 1.145 56.358 55.300 -0.145 0.000 1.122 383 M CB -0.194 32.322 32.600 -0.140 0.000 1.365 383 M HN 0.060 nan 8.290 nan 0.000 0.411 384 I N 0.351 120.739 120.570 -0.303 0.000 2.286 384 I HA -0.247 3.925 4.170 0.003 0.000 0.248 384 I C 2.455 178.500 176.117 -0.122 0.000 1.115 384 I CA 1.525 62.666 61.300 -0.265 0.000 1.392 384 I CB -1.380 36.394 38.000 -0.377 0.000 1.065 384 I HN 0.356 nan 8.210 nan 0.000 0.418 385 Q N 1.566 121.308 119.800 -0.096 0.000 2.170 385 Q HA -0.177 4.165 4.340 0.003 0.000 0.203 385 Q C 2.004 178.017 176.000 0.021 0.000 0.976 385 Q CA 1.583 57.366 55.803 -0.034 0.000 0.858 385 Q CB -0.050 28.671 28.738 -0.029 0.000 0.907 385 Q HN 0.217 nan 8.270 nan 0.000 0.433 386 K N 0.121 120.541 120.400 0.033 0.000 2.147 386 K HA -0.056 4.266 4.320 0.003 0.000 0.205 386 K C 2.033 178.750 176.600 0.196 0.000 1.049 386 K CA 0.922 57.318 56.287 0.181 0.000 0.936 386 K CB -0.423 32.142 32.500 0.108 0.000 0.722 386 K HN 0.338 nan 8.250 nan 0.000 0.446 387 L N 0.367 121.630 121.223 0.065 0.000 2.141 387 L HA -0.121 4.221 4.340 0.003 0.000 0.209 387 L C 2.477 179.351 176.870 0.007 0.000 1.094 387 L CA 1.063 55.918 54.840 0.026 0.000 0.763 387 L CB -0.590 41.462 42.059 -0.013 0.000 0.908 387 L HN 0.088 nan 8.230 nan 0.000 0.437 388 A N -0.094 122.732 122.820 0.010 0.000 1.897 388 A HA -0.187 4.135 4.320 0.003 0.000 0.215 388 A C 1.878 179.462 177.584 0.000 0.000 1.181 388 A CA 1.615 53.653 52.037 0.001 0.000 0.620 388 A CB -0.400 18.601 19.000 0.001 0.000 0.821 388 A HN 0.310 nan 8.150 nan 0.000 0.443 389 D N 0.296 120.719 120.400 0.037 0.000 2.149 389 D HA -0.136 4.506 4.640 0.003 0.000 0.198 389 D C 1.856 178.084 176.300 -0.120 0.000 0.990 389 D CA 0.972 54.989 54.000 0.028 0.000 0.839 389 D CB -0.381 40.544 40.800 0.209 0.000 0.948 389 D HN 0.447 nan 8.370 nan 0.000 0.460 390 L N 0.447 121.567 121.223 -0.171 0.000 2.131 390 L HA -0.138 4.204 4.340 0.003 0.000 0.210 390 L C 2.489 179.259 176.870 -0.165 0.000 1.092 390 L CA 0.823 55.490 54.840 -0.288 0.000 0.759 390 L CB -0.156 41.774 42.059 -0.214 0.000 0.903 390 L HN -0.051 nan 8.230 nan 0.000 0.435 391 R N -0.404 120.042 120.500 -0.090 0.000 2.096 391 R HA -0.072 4.270 4.340 0.003 0.000 0.235 391 R C 2.403 178.672 176.300 -0.052 0.000 1.127 391 R CA 1.348 57.415 56.100 -0.055 0.000 0.968 391 R CB -0.920 29.362 30.300 -0.030 0.000 0.861 391 R HN 0.306 nan 8.270 nan 0.000 0.440 392 S N 1.406 117.072 115.700 -0.056 0.000 2.368 392 S HA -0.007 4.465 4.470 0.003 0.000 0.224 392 S C 2.145 176.711 174.600 -0.058 0.000 1.029 392 S CA 0.787 58.962 58.200 -0.042 0.000 0.988 392 S CB -0.183 62.999 63.200 -0.030 0.000 0.838 392 S HN 0.178 nan 8.310 nan 0.000 0.462 393 L N 1.941 123.098 121.223 -0.110 0.000 2.083 393 L HA -0.140 4.202 4.340 0.003 0.000 0.209 393 L C 2.564 179.382 176.870 -0.087 0.000 1.083 393 L CA 0.975 55.738 54.840 -0.130 0.000 0.752 393 L CB -0.631 41.272 42.059 -0.260 0.000 0.899 393 L HN 0.308 nan 8.230 nan 0.000 0.433 394 N N 0.518 119.166 118.700 -0.087 0.000 2.069 394 N HA -0.218 4.524 4.740 0.003 0.000 0.191 394 N C 1.717 177.240 175.510 0.022 0.000 1.031 394 N CA 1.681 54.711 53.050 -0.033 0.000 0.852 394 N CB 0.031 38.497 38.487 -0.034 0.000 1.018 394 N HN 0.385 nan 8.380 nan 0.000 0.423 395 E N -0.039 120.162 120.200 0.002 0.000 2.051 395 E HA -0.212 4.140 4.350 0.003 0.000 0.192 395 E C 1.714 178.319 176.600 0.009 0.000 0.991 395 E CA 1.120 57.526 56.400 0.010 0.000 0.799 395 E CB -0.122 29.579 29.700 0.001 0.000 0.748 395 E HN 0.381 nan 8.360 nan 0.000 0.449 396 E N 0.694 120.895 120.200 0.002 0.000 2.077 396 E HA -0.228 4.124 4.350 0.003 0.000 0.193 396 E C 1.956 178.556 176.600 -0.000 0.000 0.989 396 E CA 1.340 57.739 56.400 -0.000 0.000 0.800 396 E CB -0.275 29.422 29.700 -0.004 0.000 0.746 396 E HN 0.354 nan 8.360 nan 0.000 0.452 397 H N -0.487 118.532 119.070 -0.084 0.000 2.353 397 H HA -0.075 4.483 4.556 0.003 0.000 0.300 397 H C 2.027 177.328 175.328 -0.044 0.000 1.090 397 H CA 1.745 57.724 56.048 -0.114 0.000 1.327 397 H CB -0.171 29.450 29.762 -0.235 0.000 1.383 397 H HN 0.269 nan 8.280 nan 0.000 0.508 398 S N 0.052 115.707 115.700 -0.075 0.000 2.368 398 S HA -0.114 4.358 4.470 0.003 0.000 0.225 398 S C 2.092 176.652 174.600 -0.066 0.000 1.030 398 S CA 1.391 59.554 58.200 -0.060 0.000 0.999 398 S CB -0.040 63.183 63.200 0.038 0.000 0.844 398 S HN 0.495 nan 8.310 nan 0.000 0.459 399 K N 0.462 120.828 120.400 -0.055 0.000 2.026 399 K HA -0.097 4.225 4.320 0.003 0.000 0.208 399 K C 2.543 179.081 176.600 -0.103 0.000 1.048 399 K CA 1.586 57.840 56.287 -0.055 0.000 0.929 399 K CB -0.249 32.235 32.500 -0.027 0.000 0.713 399 K HN 0.493 nan 8.250 nan 0.000 0.439 400 Q N -0.425 119.313 119.800 -0.103 0.000 2.167 400 Q HA -0.172 4.171 4.340 0.003 0.000 0.202 400 Q C 1.934 177.786 176.000 -0.248 0.000 0.970 400 Q CA 1.250 56.980 55.803 -0.121 0.000 0.855 400 Q CB -0.123 28.647 28.738 0.054 0.000 0.911 400 Q HN 0.366 nan 8.270 nan 0.000 0.438 401 Y N 1.467 121.523 120.300 -0.406 0.000 2.181 401 Y HA -0.236 4.316 4.550 0.003 0.000 0.288 401 Y C 2.431 178.108 175.900 -0.372 0.000 1.146 401 Y CA 1.653 59.494 58.100 -0.433 0.000 1.164 401 Y CB -0.042 38.110 38.460 -0.514 0.000 0.982 401 Y HN -0.081 nan 8.280 nan 0.000 0.515 402 R N -0.323 120.004 120.500 -0.289 0.000 2.094 402 R HA -0.257 4.085 4.340 0.003 0.000 0.239 402 R C 2.619 178.336 176.300 -0.973 0.000 1.137 402 R CA 1.991 57.788 56.100 -0.505 0.000 0.943 402 R CB -1.293 28.817 30.300 -0.317 0.000 0.850 402 R HN 0.606 nan 8.270 nan 0.000 0.433 403 C N 0.587 119.485 119.300 -0.670 0.000 2.413 403 C HA -0.117 4.345 4.460 0.003 0.000 0.276 403 C C 2.631 177.330 174.990 -0.486 0.000 1.236 403 C CA 0.967 59.657 59.018 -0.547 0.000 1.735 403 C CB -1.232 26.373 27.740 -0.224 0.000 2.031 403 C HN 0.674 nan 8.230 nan 0.000 0.474 404 L N 2.378 123.307 121.223 -0.490 0.000 2.042 404 L HA -0.097 4.245 4.340 0.003 0.000 0.210 404 L C 2.868 179.476 176.870 -0.437 0.000 1.076 404 L CA 2.989 57.565 54.840 -0.441 0.000 0.749 404 L CB -0.956 40.780 42.059 -0.538 0.000 0.893 404 L HN 0.632 nan 8.230 nan 0.000 0.432 405 S N -1.476 113.841 115.700 -0.638 0.000 2.442 405 S HA -0.204 4.268 4.470 0.003 0.000 0.236 405 S C 1.999 176.505 174.600 -0.156 0.000 1.007 405 S CA 1.229 59.148 58.200 -0.468 0.000 0.965 405 S CB -1.292 61.587 63.200 -0.536 0.000 0.773 405 S HN 0.556 nan 8.310 nan 0.000 0.504 406 F N 0.935 120.789 119.950 -0.159 0.000 2.502 406 F HA 0.157 4.686 4.527 0.003 0.000 0.298 406 F C 1.616 177.362 175.800 -0.091 0.000 1.111 406 F CA -0.171 57.768 58.000 -0.102 0.000 1.445 406 F CB -0.097 38.851 39.000 -0.086 0.000 1.081 406 F HN 0.271 nan 8.300 nan 0.000 0.558 407 Q N 2.229 122.064 119.800 0.058 0.000 2.286 407 Q HA 0.154 4.496 4.340 0.003 0.000 0.267 407 Q C -2.433 173.568 176.000 0.002 0.000 1.028 407 Q CA -2.022 53.788 55.803 0.011 0.000 0.901 407 Q CB 0.593 29.307 28.738 -0.041 0.000 1.183 407 Q HN -0.106 nan 8.270 nan 0.000 0.392 408 P HA -0.063 nan 4.420 nan 0.000 0.264 408 P C -0.716 176.581 177.300 -0.005 0.000 1.183 408 P CA 0.541 63.643 63.100 0.003 0.000 0.763 408 P CB 0.570 32.270 31.700 0.000 0.000 0.807 409 E N -0.808 119.390 120.200 -0.003 0.000 3.927 409 E HA -0.261 4.091 4.350 0.003 0.000 0.330 409 E C 1.076 177.668 176.600 -0.012 0.000 0.751 409 E CA 0.687 57.084 56.400 -0.004 0.000 1.254 409 E CB -2.248 27.450 29.700 -0.003 0.000 1.643 409 E HN 0.586 nan 8.360 nan 0.000 0.430 410 C N 1.255 120.540 119.300 -0.025 0.000 2.425 410 C HA -0.140 4.322 4.460 0.003 0.000 0.277 410 C C 3.076 178.047 174.990 -0.030 0.000 1.280 410 C CA 1.758 60.748 59.018 -0.047 0.000 1.744 410 C CB -1.129 26.555 27.740 -0.094 0.000 1.989 410 C HN 0.710 nan 8.230 nan 0.000 0.491 411 S N 0.907 116.599 115.700 -0.014 0.000 2.387 411 S HA -0.246 4.226 4.470 0.003 0.000 0.230 411 S C 1.771 176.379 174.600 0.014 0.000 1.035 411 S CA 2.156 60.362 58.200 0.009 0.000 1.014 411 S CB -0.736 62.474 63.200 0.017 0.000 0.836 411 S HN 0.712 nan 8.310 nan 0.000 0.466 412 M N 0.897 120.502 119.600 0.008 0.000 2.374 412 M HA 0.056 4.538 4.480 0.003 0.000 0.264 412 M C 1.975 178.281 176.300 0.011 0.000 1.067 412 M CA 1.155 56.462 55.300 0.011 0.000 1.103 412 M CB -0.372 32.234 32.600 0.010 0.000 1.402 412 M HN 0.311 nan 8.290 nan 0.000 0.444 413 K N 0.071 120.474 120.400 0.005 0.000 2.400 413 K HA 0.193 4.515 4.320 0.003 0.000 0.194 413 K C 0.787 177.391 176.600 0.007 0.000 1.033 413 K CA 0.245 56.535 56.287 0.004 0.000 1.021 413 K CB 0.345 32.841 32.500 -0.006 0.000 0.808 413 K HN 0.290 nan 8.250 nan 0.000 0.505 414 L N -0.312 120.922 121.223 0.019 0.000 2.935 414 L HA 0.324 4.666 4.340 0.003 0.000 0.214 414 L C 0.669 177.555 176.870 0.028 0.000 1.574 414 L CA -0.774 54.091 54.840 0.041 0.000 1.628 414 L CB 0.875 42.990 42.059 0.095 0.000 2.455 414 L HN -0.002 nan 8.230 nan 0.000 0.578 415 T N -4.936 109.641 114.554 0.039 0.000 2.883 415 T HA 0.387 4.739 4.350 0.003 0.000 0.301 415 T C -2.482 172.233 174.700 0.024 0.000 1.158 415 T CA -1.635 60.475 62.100 0.017 0.000 1.007 415 T CB 1.856 70.718 68.868 -0.010 0.000 1.186 415 T HN 0.114 nan 8.240 nan 0.000 0.499 416 P HA -0.045 nan 4.420 nan 0.000 0.215 416 P C 1.668 178.960 177.300 -0.013 0.000 1.153 416 P CA 0.368 63.472 63.100 0.006 0.000 0.853 416 P CB 0.029 31.729 31.700 0.000 0.000 0.788 417 L N -0.660 120.543 121.223 -0.032 0.000 2.017 417 L HA -0.122 4.220 4.340 0.003 0.000 0.208 417 L C 2.171 178.974 176.870 -0.112 0.000 1.073 417 L CA 1.817 56.612 54.840 -0.074 0.000 0.745 417 L CB -1.179 40.832 42.059 -0.079 0.000 0.894 417 L HN -0.190 nan 8.230 nan 0.000 0.432 418 V N -0.317 119.568 119.914 -0.048 0.000 2.295 418 V HA -0.323 3.799 4.120 0.003 0.000 0.246 418 V C 2.603 178.721 176.094 0.040 0.000 1.049 418 V CA 2.083 64.392 62.300 0.014 0.000 1.024 418 V CB -0.565 31.361 31.823 0.172 0.000 0.648 418 V HN 0.438 nan 8.190 nan 0.000 0.447 419 L N -0.228 121.053 121.223 0.097 0.000 2.043 419 L HA -0.246 4.096 4.340 0.003 0.000 0.212 419 L C 2.648 179.542 176.870 0.041 0.000 1.075 419 L CA 2.164 57.090 54.840 0.144 0.000 0.752 419 L CB -0.553 41.571 42.059 0.107 0.000 0.891 419 L HN 0.457 nan 8.230 nan 0.000 0.432 420 E N 0.016 120.191 120.200 -0.041 0.000 2.046 420 E HA -0.166 4.186 4.350 0.003 0.000 0.190 420 E C 2.257 178.755 176.600 -0.171 0.000 0.982 420 E CA 1.336 57.690 56.400 -0.077 0.000 0.800 420 E CB 0.154 29.807 29.700 -0.077 0.000 0.756 420 E HN 0.259 nan 8.360 nan 0.000 0.449 421 V N 0.421 120.141 119.914 -0.324 0.000 2.332 421 V HA -0.237 3.885 4.120 0.003 0.000 0.248 421 V C 1.873 177.579 176.094 -0.646 0.000 1.055 421 V CA 1.800 63.763 62.300 -0.561 0.000 1.038 421 V CB -0.501 30.792 31.823 -0.883 0.000 0.651 421 V HN 0.287 nan 8.190 nan 0.000 0.450 422 F N -0.123 119.652 119.950 -0.292 0.000 2.721 422 F HA 0.411 4.940 4.527 0.003 0.000 0.301 422 F C 1.696 177.290 175.800 -0.343 0.000 1.096 422 F CA 0.099 57.788 58.000 -0.518 0.000 1.308 422 F CB -0.259 37.993 39.000 -1.248 0.000 1.086 422 F HN 0.186 nan 8.300 nan 0.000 0.587 423 G N 0.000 108.802 108.800 0.004 0.000 5.446 423 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 423 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 423 G CA 0.000 45.180 45.100 0.133 0.000 0.502 423 G HN 0.000 nan 8.290 nan 0.000 0.925