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 2har_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 CRHPXXGSHL 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 0.000 174.632 174.600 0.054 0.000 1.055 119 S CA 0.000 58.230 58.200 0.051 0.000 1.107 119 S CB 0.000 63.214 63.200 0.024 0.000 0.593 120 L N 3.376 124.627 121.223 0.047 0.000 2.490 120 L HA 0.440 4.782 4.340 0.004 0.000 0.274 120 L C 0.501 177.385 176.870 0.023 0.000 1.201 120 L CA 1.136 55.992 54.840 0.026 0.000 0.869 120 L CB 0.057 42.125 42.059 0.015 0.000 1.123 120 L HN 0.357 nan 8.230 nan 0.000 0.484 121 R N 3.305 123.810 120.500 0.010 0.000 2.651 121 R HA 0.305 4.647 4.340 0.004 0.000 0.282 121 R C -2.185 174.109 176.300 -0.011 0.000 1.565 121 R CA -1.365 54.734 56.100 -0.001 0.000 1.661 121 R CB 0.351 30.652 30.300 0.001 0.000 1.189 121 R HN 0.505 nan 8.270 nan 0.000 0.621 122 P HA 0.034 nan 4.420 nan 0.000 0.269 122 P C -0.619 176.672 177.300 -0.014 0.000 1.215 122 P CA -0.131 62.962 63.100 -0.012 0.000 0.780 122 P CB 1.071 32.764 31.700 -0.013 0.000 0.898 123 K N 1.218 121.613 120.400 -0.009 0.000 2.219 123 K HA 0.271 4.593 4.320 0.004 0.000 0.258 123 K C 0.332 176.934 176.600 0.002 0.000 1.008 123 K CA -0.677 55.606 56.287 -0.007 0.000 0.928 123 K CB 0.245 32.743 32.500 -0.003 0.000 0.983 123 K HN 0.386 nan 8.250 nan 0.000 0.484 124 L N 2.154 123.385 121.223 0.012 0.000 2.453 124 L HA -0.005 4.338 4.340 0.004 0.000 0.272 124 L C 0.938 177.823 176.870 0.025 0.000 1.182 124 L CA -0.146 54.712 54.840 0.031 0.000 0.858 124 L CB 0.610 42.707 42.059 0.063 0.000 1.120 124 L HN 0.779 nan 8.230 nan 0.000 0.474 125 S N 1.508 117.222 115.700 0.022 0.000 2.608 125 S HA 0.105 4.578 4.470 0.004 0.000 0.261 125 S C 0.858 175.471 174.600 0.022 0.000 1.314 125 S CA -0.623 57.588 58.200 0.017 0.000 0.992 125 S CB 0.914 64.122 63.200 0.012 0.000 0.935 125 S HN 0.683 nan 8.310 nan 0.000 0.564 126 E N 0.412 120.622 120.200 0.018 0.000 2.110 126 E HA -0.205 4.147 4.350 0.004 0.000 0.193 126 E C 1.974 178.586 176.600 0.019 0.000 0.988 126 E CA 1.367 57.779 56.400 0.019 0.000 0.804 126 E CB -0.156 29.553 29.700 0.014 0.000 0.745 126 E HN 0.878 nan 8.360 nan 0.000 0.458 127 E N 1.055 121.264 120.200 0.016 0.000 2.072 127 E HA -0.236 4.116 4.350 0.004 0.000 0.191 127 E C 2.064 178.674 176.600 0.018 0.000 0.985 127 E CA 1.007 57.415 56.400 0.013 0.000 0.801 127 E CB 0.110 29.816 29.700 0.009 0.000 0.750 127 E HN 0.261 nan 8.360 nan 0.000 0.452 128 Q N -0.047 119.767 119.800 0.024 0.000 2.119 128 Q HA -0.185 4.158 4.340 0.004 0.000 0.201 128 Q C 2.281 178.308 176.000 0.045 0.000 0.972 128 Q CA 1.430 57.253 55.803 0.033 0.000 0.847 128 Q CB 0.019 28.782 28.738 0.041 0.000 0.903 128 Q HN 0.393 nan 8.270 nan 0.000 0.433 129 Q N 0.084 119.913 119.800 0.048 0.000 2.079 129 Q HA -0.156 4.186 4.340 0.004 0.000 0.200 129 Q C 2.105 178.129 176.000 0.041 0.000 0.974 129 Q CA 0.968 56.804 55.803 0.056 0.000 0.840 129 Q CB -0.105 28.664 28.738 0.051 0.000 0.898 129 Q HN 0.232 nan 8.270 nan 0.000 0.430 130 R N 0.731 121.248 120.500 0.028 0.000 2.081 130 R HA -0.123 4.219 4.340 0.004 0.000 0.235 130 R C 2.186 178.491 176.300 0.009 0.000 1.131 130 R CA 1.109 57.220 56.100 0.018 0.000 0.960 130 R CB -0.178 30.129 30.300 0.013 0.000 0.856 130 R HN 0.233 nan 8.270 nan 0.000 0.436 131 I N 0.626 121.201 120.570 0.007 0.000 2.163 131 I HA -0.339 3.833 4.170 0.004 0.000 0.243 131 I C 2.275 178.386 176.117 -0.011 0.000 1.085 131 I CA 1.482 62.778 61.300 -0.006 0.000 1.347 131 I CB -0.257 37.741 38.000 -0.003 0.000 1.044 131 I HN 0.247 nan 8.210 nan 0.000 0.408 132 I N 0.668 121.240 120.570 0.003 0.000 2.226 132 I HA -0.290 3.882 4.170 0.004 0.000 0.245 132 I C 2.807 178.923 176.117 -0.003 0.000 1.100 132 I CA 1.370 62.666 61.300 -0.007 0.000 1.374 132 I CB -0.497 37.511 38.000 0.014 0.000 1.057 132 I HN 0.195 nan 8.210 nan 0.000 0.413 133 A N 0.988 123.817 122.820 0.015 0.000 1.902 133 A HA -0.176 4.147 4.320 0.004 0.000 0.217 133 A C 2.299 179.886 177.584 0.004 0.000 1.181 133 A CA 1.501 53.550 52.037 0.020 0.000 0.623 133 A CB -0.796 18.224 19.000 0.032 0.000 0.818 133 A HN 0.381 nan 8.150 nan 0.000 0.443 134 I N -0.413 120.152 120.570 -0.007 0.000 2.179 134 I HA -0.256 3.916 4.170 0.004 0.000 0.242 134 I C 2.376 178.471 176.117 -0.037 0.000 1.088 134 I CA 1.136 62.422 61.300 -0.023 0.000 1.357 134 I CB -0.298 37.679 38.000 -0.037 0.000 1.051 134 I HN 0.299 nan 8.210 nan 0.000 0.409 135 L N 0.015 121.214 121.223 -0.039 0.000 2.056 135 L HA -0.209 4.134 4.340 0.004 0.000 0.207 135 L C 2.528 179.438 176.870 0.066 0.000 1.078 135 L CA 1.228 56.067 54.840 -0.001 0.000 0.749 135 L CB -0.501 41.562 42.059 0.006 0.000 0.901 135 L HN 0.263 nan 8.230 nan 0.000 0.433 136 L N -0.235 120.963 121.223 -0.041 0.000 2.017 136 L HA -0.260 4.082 4.340 0.004 0.000 0.208 136 L C 2.279 178.908 176.870 -0.401 0.000 1.073 136 L CA 1.597 56.302 54.840 -0.224 0.000 0.745 136 L CB -0.529 41.430 42.059 -0.168 0.000 0.894 136 L HN 0.308 nan 8.230 nan 0.000 0.432 137 D N -0.122 120.202 120.400 -0.126 0.000 2.117 137 D HA -0.184 4.458 4.640 0.004 0.000 0.197 137 D C 2.140 178.472 176.300 0.054 0.000 0.987 137 D CA 1.352 55.352 54.000 0.001 0.000 0.829 137 D CB 0.133 40.960 40.800 0.046 0.000 0.961 137 D HN 0.257 nan 8.370 nan 0.000 0.460 138 A N -0.597 122.269 122.820 0.076 0.000 1.902 138 A HA -0.222 4.100 4.320 0.004 0.000 0.217 138 A C 2.170 179.954 177.584 0.334 0.000 1.181 138 A CA 2.079 54.215 52.037 0.165 0.000 0.623 138 A CB -1.160 17.874 19.000 0.057 0.000 0.818 138 A HN 0.501 nan 8.150 nan 0.000 0.443 139 H N -0.756 118.457 119.070 0.238 0.000 2.357 139 H HA -0.121 4.437 4.556 0.004 0.000 0.301 139 H C 1.839 177.277 175.328 0.183 0.000 1.082 139 H CA 2.175 58.305 56.048 0.136 0.000 1.342 139 H CB -0.486 29.265 29.762 -0.019 0.000 1.389 139 H HN 0.759 nan 8.280 nan 0.000 0.511 140 H N -0.382 118.733 119.070 0.076 0.000 2.456 140 H HA -0.043 4.515 4.556 0.004 0.000 0.296 140 H C 1.723 177.053 175.328 0.002 0.000 1.079 140 H CA 1.014 57.062 56.048 -0.001 0.000 1.322 140 H CB 0.292 30.085 29.762 0.052 0.000 1.388 140 H HN 0.329 nan 8.280 nan 0.000 0.538 141 K N 0.052 120.545 120.400 0.155 0.000 2.361 141 K HA -0.006 4.316 4.320 0.004 0.000 0.196 141 K C 1.463 178.105 176.600 0.070 0.000 1.039 141 K CA 1.322 57.668 56.287 0.099 0.000 1.001 141 K CB 0.545 33.099 32.500 0.090 0.000 0.795 141 K HN 0.330 nan 8.250 nan 0.000 0.495 142 T N -3.094 111.505 114.554 0.076 0.000 3.040 142 T HA 0.082 4.434 4.350 0.004 0.000 0.266 142 T C -0.375 174.347 174.700 0.037 0.000 1.005 142 T CA -0.379 61.753 62.100 0.053 0.000 0.906 142 T CB -0.021 68.916 68.868 0.116 0.000 1.082 142 T HN 0.026 nan 8.240 nan 0.000 0.531 143 Y N 2.440 122.653 120.300 -0.146 0.000 2.402 143 Y HA 0.512 5.065 4.550 0.004 0.000 0.325 143 Y C -1.284 174.551 175.900 -0.109 0.000 1.009 143 Y CA -2.106 55.911 58.100 -0.138 0.000 1.278 143 Y CB 1.142 39.354 38.460 -0.415 0.000 1.105 143 Y HN 0.049 nan 8.280 nan 0.000 0.476 144 D N 8.375 128.708 120.400 -0.112 0.000 2.352 144 D HA 0.208 4.850 4.640 0.004 0.000 0.245 144 D C -1.831 174.241 176.300 -0.380 0.000 1.224 144 D CA -2.414 51.507 54.000 -0.132 0.000 0.879 144 D CB 1.473 42.230 40.800 -0.073 0.000 1.057 144 D HN 0.338 nan 8.370 nan 0.000 0.491 145 P HA -0.078 nan 4.420 nan 0.000 0.239 145 P C 0.786 177.626 177.300 -0.768 0.000 1.184 145 P CA 0.724 63.590 63.100 -0.390 0.000 0.760 145 P CB 0.063 31.726 31.700 -0.062 0.000 0.884 146 T N -5.938 108.239 114.554 -0.628 0.000 3.022 146 T HA 0.017 4.369 4.350 0.004 0.000 0.250 146 T C 0.671 175.114 174.700 -0.429 0.000 1.060 146 T CA -0.269 61.585 62.100 -0.410 0.000 1.013 146 T CB -1.096 67.657 68.868 -0.191 0.000 0.982 146 T HN 0.020 nan 8.240 nan 0.000 0.508 147 Y N 1.980 122.116 120.300 -0.273 0.000 3.491 147 Y HA -0.282 4.270 4.550 0.003 0.000 0.215 147 Y C 1.776 177.407 175.900 -0.447 0.000 1.219 147 Y CA 0.226 57.948 58.100 -0.629 0.000 1.485 147 Y CB -2.875 34.867 38.460 -1.197 0.000 1.450 147 Y HN 0.540 nan 8.280 nan 0.000 0.603 148 S N -1.870 113.743 115.700 -0.144 0.000 2.474 148 S HA -0.128 4.345 4.470 0.004 0.000 0.235 148 S C 1.215 175.768 174.600 -0.078 0.000 0.997 148 S CA 1.165 59.316 58.200 -0.083 0.000 0.949 148 S CB 0.140 63.307 63.200 -0.055 0.000 0.766 148 S HN 0.515 nan 8.310 nan 0.000 0.517 149 D N 0.361 120.717 120.400 -0.074 0.000 2.349 149 D HA 0.193 4.835 4.640 0.004 0.000 0.215 149 D C 0.783 176.690 176.300 -0.654 0.000 1.016 149 D CA 0.111 53.975 54.000 -0.227 0.000 0.870 149 D CB -0.273 40.436 40.800 -0.152 0.000 0.917 149 D HN 0.342 nan 8.370 nan 0.000 0.524 150 F N 1.294 120.660 119.950 -0.973 0.000 2.269 150 F HA -0.152 4.377 4.527 0.003 0.000 0.301 150 F C 2.468 177.696 175.800 -0.953 0.000 1.082 150 F CA 0.288 57.450 58.000 -1.397 0.000 1.360 150 F CB -1.123 37.166 39.000 -1.184 0.000 1.041 150 F HN 0.155 nan 8.300 nan 0.000 0.512 151 C N -1.063 118.059 119.300 -0.296 0.000 2.491 151 C HA -0.035 4.427 4.460 0.004 0.000 0.277 151 C C 1.999 176.942 174.990 -0.079 0.000 1.455 151 C CA 0.032 59.038 59.018 -0.020 0.000 1.758 151 C CB -1.726 26.053 27.740 0.066 0.000 1.745 151 C HN 0.484 nan 8.230 nan 0.000 0.558 152 Q N -0.196 119.442 119.800 -0.270 0.000 2.424 152 Q HA 0.270 4.612 4.340 0.004 0.000 0.204 152 Q C 0.222 176.242 176.000 0.033 0.000 0.933 152 Q CA 0.179 55.909 55.803 -0.122 0.000 0.929 152 Q CB 0.100 28.766 28.738 -0.120 0.000 1.037 152 Q HN 0.771 nan 8.270 nan 0.000 0.511 153 F N 1.012 120.925 119.950 -0.061 0.000 2.378 153 F HA 0.256 4.785 4.527 0.004 0.000 0.319 153 F C 1.006 176.848 175.800 0.071 0.000 1.155 153 F CA -1.207 56.745 58.000 -0.079 0.000 1.157 153 F CB 0.588 39.422 39.000 -0.277 0.000 1.252 153 F HN -0.175 nan 8.300 nan 0.000 0.550 154 R N 2.220 122.884 120.500 0.274 0.000 2.640 154 R HA 0.065 4.407 4.340 0.004 0.000 0.270 154 R C -2.278 174.226 176.300 0.340 0.000 1.024 154 R CA -1.272 54.960 56.100 0.219 0.000 1.085 154 R CB -0.107 30.276 30.300 0.138 0.000 0.963 154 R HN 0.244 nan 8.270 nan 0.000 0.426 155 P HA 0.016 nan 4.420 nan 0.000 0.268 155 P C -2.507 174.856 177.300 0.104 0.000 1.205 155 P CA -1.046 62.163 63.100 0.182 0.000 0.771 155 P CB 0.288 32.050 31.700 0.104 0.000 0.858 156 P HA 0.133 nan 4.420 nan 0.000 0.275 156 P C -0.753 176.537 177.300 -0.018 0.000 1.227 156 P CA -0.052 62.971 63.100 -0.129 0.000 0.781 156 P CB 0.767 32.258 31.700 -0.349 0.000 0.906 157 V N 4.953 124.885 119.914 0.029 0.000 2.525 157 V HA 0.371 4.494 4.120 0.004 0.000 0.299 157 V C 0.384 176.498 176.094 0.034 0.000 1.034 157 V CA -0.609 61.706 62.300 0.025 0.000 0.863 157 V CB 1.855 33.698 31.823 0.032 0.000 0.999 157 V HN 0.452 nan 8.190 nan 0.000 0.423 158 R N 3.304 123.818 120.500 0.024 0.000 2.335 158 R HA 0.516 4.858 4.340 0.004 0.000 0.302 158 R C -0.381 175.933 176.300 0.023 0.000 1.147 158 R CA -0.466 55.653 56.100 0.031 0.000 1.111 158 R CB 1.711 32.029 30.300 0.030 0.000 1.122 158 R HN 0.691 nan 8.270 nan 0.000 0.557 159 V N 0.015 119.943 119.914 0.024 0.000 2.881 159 V HA 0.183 4.305 4.120 0.004 0.000 0.303 159 V C 0.377 176.483 176.094 0.019 0.000 1.070 159 V CA -1.013 61.298 62.300 0.018 0.000 1.074 159 V CB 0.864 32.697 31.823 0.017 0.000 1.012 159 V HN 0.553 nan 8.190 nan 0.000 0.482 160 N N 3.062 121.770 118.700 0.014 0.000 2.423 160 N HA 0.123 4.866 4.740 0.004 0.000 0.275 160 N C -0.399 175.120 175.510 0.016 0.000 1.283 160 N CA 0.604 53.663 53.050 0.014 0.000 0.932 160 N CB 0.444 38.937 38.487 0.010 0.000 1.185 160 N HN 0.987 nan 8.380 nan 0.000 0.483 161 D N 0.503 120.915 120.400 0.020 0.000 3.060 161 D HA 0.205 4.847 4.640 0.004 0.000 0.326 161 D C 1.181 177.496 176.300 0.025 0.000 1.253 161 D CA -0.525 53.488 54.000 0.021 0.000 0.737 161 D CB -0.255 40.559 40.800 0.024 0.000 1.260 161 D HN 0.459 nan 8.370 nan 0.000 0.542 162 G N -0.254 108.559 108.800 0.021 0.000 2.471 162 G HA2 -0.081 3.881 3.960 0.004 0.000 0.219 162 G HA3 -0.081 3.881 3.960 0.004 0.000 0.219 162 G C 1.332 176.246 174.900 0.023 0.000 1.125 162 G CA 0.537 45.651 45.100 0.023 0.000 0.775 162 G HN 0.423 nan 8.290 nan 0.000 0.548 163 G N -0.216 108.596 108.800 0.020 0.000 2.880 163 G HA2 0.415 4.378 3.960 0.004 0.000 0.209 163 G HA3 0.415 4.378 3.960 0.004 0.000 0.209 163 G C 1.061 175.974 174.900 0.021 0.000 1.157 163 G CA 0.576 45.688 45.100 0.019 0.000 0.779 163 G HN 1.117 nan 8.290 nan 0.000 0.539 217 V N 4.594 124.512 119.914 0.006 0.000 2.332 217 V HA -0.136 3.986 4.120 0.004 0.000 0.248 217 V C 2.681 178.772 176.094 -0.005 0.000 1.055 217 V CA 2.720 65.020 62.300 -0.000 0.000 1.038 217 V CB -1.170 30.653 31.823 -0.000 0.000 0.651 217 V HN 0.936 nan 8.190 nan 0.000 0.450 218 T N 0.539 115.092 114.554 -0.002 0.000 2.684 218 T HA -0.208 4.144 4.350 0.004 0.000 0.267 218 T C 1.899 176.597 174.700 -0.004 0.000 1.036 218 T CA 1.973 64.071 62.100 -0.003 0.000 1.148 218 T CB -0.376 68.491 68.868 -0.001 0.000 0.863 218 T HN 0.315 nan 8.240 nan 0.000 0.436 219 L N 1.328 122.551 121.223 -0.001 0.000 2.046 219 L HA -0.032 4.310 4.340 0.004 0.000 0.208 219 L C 2.280 179.148 176.870 -0.002 0.000 1.077 219 L CA 1.802 56.642 54.840 0.000 0.000 0.747 219 L CB -0.697 41.365 42.059 0.005 0.000 0.896 219 L HN 0.258 nan 8.230 nan 0.000 0.432 220 E N -0.528 119.670 120.200 -0.003 0.000 2.085 220 E HA -0.234 4.118 4.350 0.004 0.000 0.194 220 E C 2.248 178.834 176.600 -0.022 0.000 0.994 220 E CA 1.681 58.076 56.400 -0.008 0.000 0.801 220 E CB -0.288 29.408 29.700 -0.007 0.000 0.743 220 E HN 0.510 nan 8.360 nan 0.000 0.453 221 L N 0.815 122.022 121.223 -0.027 0.000 2.156 221 L HA -0.124 4.219 4.340 0.004 0.000 0.208 221 L C 2.644 179.498 176.870 -0.027 0.000 1.095 221 L CA 1.087 55.904 54.840 -0.037 0.000 0.770 221 L CB -0.392 41.647 42.059 -0.034 0.000 0.914 221 L HN 0.201 nan 8.230 nan 0.000 0.439 222 S N -1.241 114.450 115.700 -0.016 0.000 2.402 222 S HA -0.139 4.333 4.470 0.004 0.000 0.229 222 S C 1.858 176.452 174.600 -0.009 0.000 1.021 222 S CA 0.616 58.810 58.200 -0.011 0.000 0.974 222 S CB -0.038 63.158 63.200 -0.006 0.000 0.800 222 S HN 0.392 nan 8.310 nan 0.000 0.484 223 Q N 0.658 120.453 119.800 -0.008 0.000 2.387 223 Q HA 0.392 4.734 4.340 0.004 0.000 0.208 223 Q C 0.945 176.941 176.000 -0.006 0.000 0.935 223 Q CA 0.300 56.101 55.803 -0.003 0.000 0.891 223 Q CB -0.393 28.347 28.738 0.003 0.000 1.007 223 Q HN 0.581 nan 8.270 nan 0.000 0.548 224 L N 2.614 123.830 121.223 -0.013 0.000 3.739 224 L HA -0.265 4.077 4.340 0.004 0.000 0.442 224 L C 1.357 178.228 176.870 0.003 0.000 1.241 224 L CA 0.286 55.115 54.840 -0.019 0.000 0.819 224 L CB -1.888 40.148 42.059 -0.038 0.000 1.679 224 L HN 0.226 nan 8.230 nan 0.000 0.889 225 S N -1.152 114.557 115.700 0.015 0.000 2.400 225 S HA -0.131 4.341 4.470 0.004 0.000 0.232 225 S C 1.517 176.147 174.600 0.050 0.000 1.025 225 S CA 1.313 59.531 58.200 0.030 0.000 0.993 225 S CB -0.013 63.205 63.200 0.030 0.000 0.808 225 S HN 0.538 nan 8.310 nan 0.000 0.478 226 M N 0.394 120.028 119.600 0.057 0.000 2.428 226 M HA 0.366 4.848 4.480 0.004 0.000 0.239 226 M C 1.603 177.948 176.300 0.075 0.000 1.121 226 M CA 0.093 55.448 55.300 0.091 0.000 1.019 226 M CB -0.574 32.089 32.600 0.106 0.000 1.485 226 M HN 0.373 nan 8.290 nan 0.000 0.484 227 L N 1.798 123.041 121.223 0.033 0.000 2.046 227 L HA -0.029 4.313 4.340 0.004 0.000 0.208 227 L C -0.860 176.011 176.870 0.002 0.000 1.077 227 L CA 2.293 57.135 54.840 0.002 0.000 0.747 227 L CB -1.673 40.370 42.059 -0.025 0.000 0.896 227 L HN 0.065 nan 8.230 nan 0.000 0.432 228 P HA -0.181 nan 4.420 nan 0.000 0.215 228 P C 1.219 178.527 177.300 0.013 0.000 1.153 228 P CA 1.638 64.751 63.100 0.023 0.000 0.853 228 P CB -0.067 31.664 31.700 0.052 0.000 0.788 229 H N -0.578 118.483 119.070 -0.016 0.000 2.326 229 H HA -0.015 4.543 4.556 0.003 0.000 0.301 229 H C 1.793 177.024 175.328 -0.163 0.000 1.081 229 H CA 1.444 57.481 56.048 -0.017 0.000 1.334 229 H CB -0.904 28.915 29.762 0.094 0.000 1.385 229 H HN -0.054 nan 8.280 nan 0.000 0.504 230 L N -0.384 120.734 121.223 -0.176 0.000 2.141 230 L HA -0.054 4.289 4.340 0.004 0.000 0.209 230 L C 2.751 179.424 176.870 -0.328 0.000 1.094 230 L CA 0.810 55.453 54.840 -0.328 0.000 0.763 230 L CB -0.579 41.365 42.059 -0.190 0.000 0.908 230 L HN 0.422 nan 8.230 nan 0.000 0.437 231 A N -0.152 122.542 122.820 -0.209 0.000 1.930 231 A HA -0.210 4.112 4.320 0.004 0.000 0.217 231 A C 1.895 179.316 177.584 -0.273 0.000 1.175 231 A CA 1.808 53.752 52.037 -0.155 0.000 0.627 231 A CB -0.389 18.574 19.000 -0.063 0.000 0.815 231 A HN 0.310 nan 8.150 nan 0.000 0.443 232 D N -0.491 119.666 120.400 -0.406 0.000 2.117 232 D HA -0.106 4.537 4.640 0.004 0.000 0.198 232 D C 1.867 177.508 176.300 -1.098 0.000 0.982 232 D CA 1.203 54.835 54.000 -0.613 0.000 0.828 232 D CB -0.347 40.106 40.800 -0.578 0.000 0.967 232 D HN 0.362 nan 8.370 nan 0.000 0.464 233 L N 0.485 120.953 121.223 -1.258 0.000 2.017 233 L HA -0.121 4.221 4.340 0.004 0.000 0.208 233 L C 2.112 178.626 176.870 -0.593 0.000 1.073 233 L CA 1.411 55.496 54.840 -1.258 0.000 0.745 233 L CB -0.507 40.963 42.059 -0.981 0.000 0.894 233 L HN -0.127 nan 8.230 nan 0.000 0.432 234 V N -1.064 118.598 119.914 -0.419 0.000 2.358 234 V HA -0.229 3.893 4.120 0.004 0.000 0.246 234 V C 2.745 178.755 176.094 -0.140 0.000 1.047 234 V CA 1.716 63.889 62.300 -0.212 0.000 1.035 234 V CB -0.514 31.227 31.823 -0.136 0.000 0.658 234 V HN 0.619 nan 8.190 nan 0.000 0.452 235 S N -1.076 114.519 115.700 -0.175 0.000 2.356 235 S HA -0.265 4.207 4.470 0.004 0.000 0.223 235 S C 2.012 176.556 174.600 -0.094 0.000 1.032 235 S CA 2.040 60.169 58.200 -0.118 0.000 1.005 235 S CB -0.456 62.670 63.200 -0.123 0.000 0.867 235 S HN 0.692 nan 8.310 nan 0.000 0.449 236 Y N 1.956 122.075 120.300 -0.303 0.000 2.165 236 Y HA -0.147 4.405 4.550 0.004 0.000 0.286 236 Y C 2.482 178.314 175.900 -0.113 0.000 1.155 236 Y CA 2.101 60.086 58.100 -0.193 0.000 1.164 236 Y CB -0.683 37.619 38.460 -0.263 0.000 0.978 236 Y HN 0.277 nan 8.280 nan 0.000 0.513 237 S N 0.588 116.304 115.700 0.026 0.000 2.383 237 S HA -0.155 4.318 4.470 0.004 0.000 0.227 237 S C 1.968 176.521 174.600 -0.078 0.000 1.026 237 S CA 1.536 59.726 58.200 -0.017 0.000 0.981 237 S CB -0.444 62.771 63.200 0.024 0.000 0.818 237 S HN 0.511 nan 8.310 nan 0.000 0.472 238 I N 1.656 122.175 120.570 -0.084 0.000 2.286 238 I HA -0.234 3.938 4.170 0.004 0.000 0.248 238 I C 2.630 178.686 176.117 -0.102 0.000 1.115 238 I CA 1.152 62.398 61.300 -0.091 0.000 1.392 238 I CB -0.377 37.554 38.000 -0.114 0.000 1.065 238 I HN 0.346 nan 8.210 nan 0.000 0.418 239 Q N 0.501 120.222 119.800 -0.131 0.000 2.124 239 Q HA -0.190 4.152 4.340 0.004 0.000 0.202 239 Q C 2.168 178.083 176.000 -0.141 0.000 0.977 239 Q CA 1.086 56.808 55.803 -0.135 0.000 0.850 239 Q CB -0.033 28.610 28.738 -0.159 0.000 0.901 239 Q HN 0.342 nan 8.270 nan 0.000 0.429 240 K N 0.237 120.518 120.400 -0.200 0.000 2.097 240 K HA -0.062 4.260 4.320 0.004 0.000 0.205 240 K C 2.096 178.686 176.600 -0.016 0.000 1.050 240 K CA 0.738 56.940 56.287 -0.141 0.000 0.938 240 K CB -0.498 31.887 32.500 -0.191 0.000 0.718 240 K HN 0.081 nan 8.250 nan 0.000 0.442 241 V N 1.805 121.709 119.914 -0.017 0.000 2.407 241 V HA -0.195 3.928 4.120 0.004 0.000 0.248 241 V C 2.315 178.427 176.094 0.030 0.000 1.055 241 V CA 1.315 63.638 62.300 0.037 0.000 1.049 241 V CB -0.395 31.427 31.823 -0.003 0.000 0.662 241 V HN 0.180 nan 8.190 nan 0.000 0.455 242 I N 0.645 121.199 120.570 -0.026 0.000 2.226 242 I HA -0.169 4.003 4.170 0.004 0.000 0.245 242 I C 2.586 178.676 176.117 -0.044 0.000 1.100 242 I CA 1.721 62.995 61.300 -0.044 0.000 1.374 242 I CB -0.889 37.089 38.000 -0.037 0.000 1.057 242 I HN 0.407 nan 8.210 nan 0.000 0.413 243 G N 0.582 109.373 108.800 -0.015 0.000 2.418 243 G HA2 -0.311 3.651 3.960 0.004 0.000 0.217 243 G HA3 -0.311 3.651 3.960 0.004 0.000 0.217 243 G C 1.596 176.502 174.900 0.010 0.000 1.158 243 G CA 0.529 45.627 45.100 -0.004 0.000 0.771 243 G HN 0.334 nan 8.290 nan 0.000 0.545 244 F N 2.497 122.391 119.950 -0.094 0.000 2.102 244 F HA 0.063 4.592 4.527 0.004 0.000 0.298 244 F C 2.791 178.477 175.800 -0.191 0.000 1.105 244 F CA 1.401 59.346 58.000 -0.092 0.000 1.239 244 F CB -0.467 38.506 39.000 -0.044 0.000 0.991 244 F HN 0.226 nan 8.300 nan 0.000 0.474 245 A N 0.481 123.113 122.820 -0.313 0.000 1.908 245 A HA -0.254 4.068 4.320 0.004 0.000 0.218 245 A C 2.221 179.266 177.584 -0.897 0.000 1.181 245 A CA 2.063 53.631 52.037 -0.781 0.000 0.627 245 A CB -0.816 17.680 19.000 -0.840 0.000 0.818 245 A HN 0.511 nan 8.150 nan 0.000 0.445 246 K N -1.004 119.145 120.400 -0.420 0.000 2.280 246 K HA 0.011 4.333 4.320 0.004 0.000 0.202 246 K C 1.579 178.121 176.600 -0.096 0.000 1.047 246 K CA 1.313 57.549 56.287 -0.085 0.000 0.942 246 K CB -0.196 32.309 32.500 0.009 0.000 0.739 246 K HN 0.541 nan 8.250 nan 0.000 0.457 247 M N 0.537 119.995 119.600 -0.236 0.000 2.502 247 M HA 0.116 4.599 4.480 0.004 0.000 0.243 247 M C 0.216 176.356 176.300 -0.266 0.000 1.130 247 M CA 0.166 55.343 55.300 -0.205 0.000 1.055 247 M CB 0.289 32.774 32.600 -0.192 0.000 1.457 247 M HN -0.011 nan 8.290 nan 0.000 0.488 248 I N 2.595 122.940 120.570 -0.375 0.000 2.587 248 I HA 0.054 4.227 4.170 0.004 0.000 0.284 248 I C -2.029 174.033 176.117 -0.092 0.000 1.134 248 I CA -1.740 59.375 61.300 -0.308 0.000 1.410 248 I CB 0.133 37.926 38.000 -0.346 0.000 1.392 248 I HN -0.231 nan 8.210 nan 0.000 0.545 249 P HA -0.007 nan 4.420 nan 0.000 0.261 249 P C 0.813 178.122 177.300 0.016 0.000 1.183 249 P CA 0.841 63.928 63.100 -0.022 0.000 0.761 249 P CB 0.567 32.251 31.700 -0.027 0.000 0.785 250 G N 2.819 111.637 108.800 0.029 0.000 2.268 250 G HA2 -0.379 3.584 3.960 0.004 0.000 0.240 250 G HA3 -0.379 3.584 3.960 0.004 0.000 0.240 250 G C 0.922 175.854 174.900 0.053 0.000 1.010 250 G CA 0.134 45.252 45.100 0.030 0.000 0.618 250 G HN 0.479 nan 8.290 nan 0.000 0.516 251 F N 2.197 122.108 119.950 -0.066 0.000 2.161 251 F HA 0.035 4.565 4.527 0.004 0.000 0.300 251 F C 2.603 178.372 175.800 -0.052 0.000 1.089 251 F CA 2.142 60.104 58.000 -0.064 0.000 1.282 251 F CB 0.047 38.995 39.000 -0.088 0.000 1.010 251 F HN 0.114 nan 8.300 nan 0.000 0.485 252 R N 0.426 120.954 120.500 0.047 0.000 2.285 252 R HA -0.082 4.261 4.340 0.004 0.000 0.213 252 R C 1.318 177.567 176.300 -0.085 0.000 1.068 252 R CA 0.906 56.989 56.100 -0.028 0.000 1.004 252 R CB -1.059 29.253 30.300 0.019 0.000 0.873 252 R HN 0.393 nan 8.270 nan 0.000 0.467 253 D N 0.474 120.823 120.400 -0.084 0.000 2.347 253 D HA 0.023 4.665 4.640 0.004 0.000 0.215 253 D C 0.723 176.951 176.300 -0.119 0.000 0.976 253 D CA 0.331 54.283 54.000 -0.080 0.000 0.884 253 D CB 0.311 41.080 40.800 -0.053 0.000 0.915 253 D HN 0.136 nan 8.370 nan 0.000 0.526 254 L N 1.067 122.169 121.223 -0.201 0.000 2.439 254 L HA 0.164 4.506 4.340 0.004 0.000 0.261 254 L C 1.201 177.948 176.870 -0.204 0.000 1.153 254 L CA -0.621 54.082 54.840 -0.229 0.000 0.808 254 L CB 0.823 42.659 42.059 -0.372 0.000 1.126 254 L HN -0.077 nan 8.230 nan 0.000 0.460 255 T N -2.220 112.240 114.554 -0.156 0.000 2.856 255 T HA -0.028 4.324 4.350 0.004 0.000 0.306 255 T C 1.190 175.805 174.700 -0.142 0.000 1.062 255 T CA -0.114 61.914 62.100 -0.120 0.000 1.083 255 T CB 1.250 70.066 68.868 -0.088 0.000 0.984 255 T HN 0.647 nan 8.240 nan 0.000 0.542 256 S N 0.052 115.689 115.700 -0.104 0.000 2.383 256 S HA -0.192 4.280 4.470 0.004 0.000 0.229 256 S C 1.888 176.438 174.600 -0.084 0.000 1.030 256 S CA 1.782 59.927 58.200 -0.091 0.000 1.002 256 S CB -0.668 62.498 63.200 -0.056 0.000 0.829 256 S HN 0.898 nan 8.310 nan 0.000 0.467 257 E N 0.113 120.270 120.200 -0.073 0.000 2.058 257 E HA -0.200 4.152 4.350 0.004 0.000 0.194 257 E C 1.397 177.955 176.600 -0.069 0.000 0.997 257 E CA 1.706 58.070 56.400 -0.060 0.000 0.801 257 E CB -0.223 29.447 29.700 -0.050 0.000 0.746 257 E HN 0.464 nan 8.360 nan 0.000 0.450 258 D N 0.112 120.454 120.400 -0.096 0.000 2.183 258 D HA -0.121 4.521 4.640 0.004 0.000 0.203 258 D C 2.016 178.236 176.300 -0.133 0.000 0.969 258 D CA 0.771 54.709 54.000 -0.104 0.000 0.842 258 D CB -0.147 40.581 40.800 -0.121 0.000 0.957 258 D HN 0.315 nan 8.370 nan 0.000 0.484 259 Q N -0.067 119.603 119.800 -0.216 0.000 2.061 259 Q HA -0.122 4.220 4.340 0.004 0.000 0.204 259 Q C 2.140 178.155 176.000 0.024 0.000 0.984 259 Q CA 0.779 56.431 55.803 -0.251 0.000 0.846 259 Q CB 0.067 28.605 28.738 -0.334 0.000 0.902 259 Q HN 0.283 nan 8.270 nan 0.000 0.421 260 I N 0.173 120.737 120.570 -0.009 0.000 2.226 260 I HA -0.212 3.961 4.170 0.004 0.000 0.245 260 I C 2.365 178.482 176.117 -0.001 0.000 1.100 260 I CA 1.058 62.361 61.300 0.005 0.000 1.374 260 I CB -1.223 36.765 38.000 -0.020 0.000 1.057 260 I HN 0.067 nan 8.210 nan 0.000 0.413 261 V N 1.215 121.121 119.914 -0.013 0.000 2.287 261 V HA -0.273 3.849 4.120 0.004 0.000 0.248 261 V C 2.658 178.757 176.094 0.008 0.000 1.053 261 V CA 1.640 63.932 62.300 -0.013 0.000 1.027 261 V CB -0.569 31.242 31.823 -0.019 0.000 0.646 261 V HN 0.323 nan 8.190 nan 0.000 0.447 262 L N -0.976 120.271 121.223 0.040 0.000 2.046 262 L HA -0.191 4.152 4.340 0.004 0.000 0.208 262 L C 2.426 179.346 176.870 0.083 0.000 1.077 262 L CA 1.485 56.376 54.840 0.084 0.000 0.747 262 L CB -0.558 41.606 42.059 0.175 0.000 0.896 262 L HN 0.300 nan 8.230 nan 0.000 0.432 263 L N -0.331 120.954 121.223 0.104 0.000 1.994 263 L HA -0.233 4.109 4.340 0.004 0.000 0.208 263 L C 2.699 179.547 176.870 -0.038 0.000 1.071 263 L CA 1.500 56.365 54.840 0.043 0.000 0.745 263 L CB -0.469 41.625 42.059 0.057 0.000 0.892 263 L HN 0.202 nan 8.230 nan 0.000 0.431 264 K N -0.168 120.196 120.400 -0.060 0.000 2.097 264 K HA -0.147 4.175 4.320 0.004 0.000 0.206 264 K C 2.280 178.818 176.600 -0.104 0.000 1.049 264 K CA 1.762 57.971 56.287 -0.129 0.000 0.933 264 K CB -0.160 32.269 32.500 -0.119 0.000 0.717 264 K HN 0.404 nan 8.250 nan 0.000 0.442 265 S N 0.236 115.910 115.700 -0.044 0.000 2.436 265 S HA -0.073 4.399 4.470 0.004 0.000 0.228 265 S C 1.962 176.557 174.600 -0.008 0.000 1.014 265 S CA 1.117 59.307 58.200 -0.017 0.000 0.950 265 S CB 0.003 63.201 63.200 -0.003 0.000 0.784 265 S HN 0.266 nan 8.310 nan 0.000 0.504 266 S N 1.098 116.792 115.700 -0.011 0.000 2.511 266 S HA 0.519 4.992 4.470 0.004 0.000 0.214 266 S C 1.943 176.530 174.600 -0.022 0.000 0.997 266 S CA 0.264 58.458 58.200 -0.010 0.000 0.908 266 S CB -0.287 62.916 63.200 0.005 0.000 0.803 266 S HN 0.630 nan 8.310 nan 0.000 0.504 267 A N 2.696 125.490 122.820 -0.043 0.000 1.881 267 A HA -0.157 4.165 4.320 0.004 0.000 0.219 267 A C 2.099 179.674 177.584 -0.014 0.000 1.215 267 A CA 2.075 54.078 52.037 -0.056 0.000 0.648 267 A CB -1.144 17.762 19.000 -0.156 0.000 0.832 267 A HN 0.572 nan 8.150 nan 0.000 0.455 268 I N 0.003 120.599 120.570 0.044 0.000 2.361 268 I HA -0.180 3.992 4.170 0.004 0.000 0.251 268 I C 2.169 178.222 176.117 -0.108 0.000 1.133 268 I CA 1.839 63.119 61.300 -0.034 0.000 1.413 268 I CB -0.435 37.485 38.000 -0.133 0.000 1.073 268 I HN 0.496 nan 8.210 nan 0.000 0.424 269 E N -0.611 119.542 120.200 -0.079 0.000 2.072 269 E HA -0.152 4.200 4.350 0.004 0.000 0.191 269 E C 2.242 178.806 176.600 -0.059 0.000 0.985 269 E CA 1.472 57.812 56.400 -0.099 0.000 0.801 269 E CB -0.098 29.554 29.700 -0.080 0.000 0.750 269 E HN 0.357 nan 8.360 nan 0.000 0.452 270 V N 1.363 121.255 119.914 -0.037 0.000 2.515 270 V HA -0.211 3.911 4.120 0.004 0.000 0.250 270 V C 2.164 178.257 176.094 -0.002 0.000 1.058 270 V CA 1.226 63.510 62.300 -0.028 0.000 1.064 270 V CB -0.334 31.471 31.823 -0.028 0.000 0.675 270 V HN 0.263 nan 8.190 nan 0.000 0.461 271 I N -0.583 119.981 120.570 -0.011 0.000 2.226 271 I HA -0.287 3.885 4.170 0.004 0.000 0.245 271 I C 2.507 178.645 176.117 0.034 0.000 1.100 271 I CA 1.778 63.082 61.300 0.006 0.000 1.374 271 I CB -0.239 37.730 38.000 -0.051 0.000 1.057 271 I HN 0.274 nan 8.210 nan 0.000 0.413 272 M N -0.036 119.559 119.600 -0.007 0.000 2.117 272 M HA -0.222 4.261 4.480 0.004 0.000 0.262 272 M C 2.350 178.790 176.300 0.233 0.000 1.065 272 M CA 1.844 57.180 55.300 0.059 0.000 1.114 272 M CB -0.365 32.184 32.600 -0.084 0.000 1.361 272 M HN 0.238 nan 8.290 nan 0.000 0.408 273 L N 0.095 121.431 121.223 0.189 0.000 1.994 273 L HA -0.213 4.130 4.340 0.004 0.000 0.208 273 L C 2.816 179.849 176.870 0.272 0.000 1.071 273 L CA 1.498 56.483 54.840 0.241 0.000 0.745 273 L CB -0.705 41.403 42.059 0.083 0.000 0.892 273 L HN 0.377 nan 8.230 nan 0.000 0.431 274 R N 0.141 120.767 120.500 0.210 0.000 2.189 274 R HA -0.114 4.228 4.340 0.004 0.000 0.223 274 R C 2.151 178.734 176.300 0.471 0.000 1.092 274 R CA 1.502 57.804 56.100 0.336 0.000 0.989 274 R CB -0.717 29.773 30.300 0.318 0.000 0.876 274 R HN 0.398 nan 8.270 nan 0.000 0.457 275 S N 0.520 116.477 115.700 0.428 0.000 2.474 275 S HA -0.149 4.324 4.470 0.004 0.000 0.235 275 S C 1.680 176.665 174.600 0.642 0.000 0.997 275 S CA 0.938 59.458 58.200 0.533 0.000 0.949 275 S CB -0.612 62.813 63.200 0.375 0.000 0.766 275 S HN 0.521 nan 8.310 nan 0.000 0.517 276 N N 1.478 120.451 118.700 0.455 0.000 2.364 276 N HA -0.180 4.562 4.740 0.004 0.000 0.183 276 N C 1.775 177.439 175.510 0.257 0.000 1.022 276 N CA 1.223 54.463 53.050 0.317 0.000 0.883 276 N CB -0.178 38.408 38.487 0.166 0.000 0.965 276 N HN 0.752 nan 8.380 nan 0.000 0.438 277 E N 0.113 120.445 120.200 0.220 0.000 2.150 277 E HA -0.102 4.251 4.350 0.004 0.000 0.193 277 E C 1.676 178.468 176.600 0.319 0.000 0.985 277 E CA 1.240 57.716 56.400 0.126 0.000 0.814 277 E CB 0.099 29.727 29.700 -0.119 0.000 0.752 277 E HN 0.405 nan 8.360 nan 0.000 0.466 278 S N -0.680 115.315 115.700 0.491 0.000 2.517 278 S HA 0.040 4.512 4.470 0.004 0.000 0.214 278 S C 0.476 175.267 174.600 0.319 0.000 0.991 278 S CA -0.650 57.808 58.200 0.430 0.000 0.906 278 S CB -0.176 63.251 63.200 0.379 0.000 0.789 278 S HN 0.213 nan 8.310 nan 0.000 0.513 279 F N 3.221 123.272 119.950 0.168 0.000 2.529 279 F HA 0.484 5.013 4.527 0.004 0.000 0.365 279 F C 0.352 176.084 175.800 -0.113 0.000 1.102 279 F CA 0.445 58.343 58.000 -0.171 0.000 1.271 279 F CB 1.042 39.838 39.000 -0.340 0.000 1.120 279 F HN 0.069 nan 8.300 nan 0.000 0.579 280 T N 6.906 120.905 114.554 -0.926 0.000 2.881 280 T HA 0.300 4.652 4.350 0.004 0.000 0.290 280 T C 0.609 174.866 174.700 -0.739 0.000 1.000 280 T CA -0.730 61.035 62.100 -0.558 0.000 0.978 280 T CB 1.102 69.785 68.868 -0.308 0.000 0.997 280 T HN 0.774 nan 8.240 nan 0.000 0.443 281 M N 2.597 121.988 119.600 -0.348 0.000 2.619 281 M HA 0.056 4.538 4.480 0.004 0.000 0.251 281 M C 1.194 177.391 176.300 -0.171 0.000 1.106 281 M CA 0.446 55.622 55.300 -0.207 0.000 1.086 281 M CB 0.043 32.622 32.600 -0.035 0.000 1.465 281 M HN 0.642 nan 8.290 nan 0.000 0.506 282 D N 1.720 122.011 120.400 -0.182 0.000 2.104 282 D HA -0.166 4.476 4.640 0.004 0.000 0.194 282 D C 0.845 177.069 176.300 -0.126 0.000 0.994 282 D CA 1.588 55.512 54.000 -0.126 0.000 0.830 282 D CB -0.125 40.606 40.800 -0.114 0.000 0.959 282 D HN 0.545 nan 8.370 nan 0.000 0.452 283 D N -1.501 118.790 120.400 -0.180 0.000 2.636 283 D HA 0.003 4.645 4.640 0.004 0.000 0.270 283 D C 0.154 176.342 176.300 -0.187 0.000 1.430 283 D CA -0.229 53.685 54.000 -0.143 0.000 0.796 283 D CB 0.007 40.742 40.800 -0.109 0.000 1.117 283 D HN -0.187 nan 8.370 nan 0.000 0.480 284 M N 0.671 120.083 119.600 -0.312 0.000 2.253 284 M HA -0.171 4.311 4.480 0.004 0.000 0.195 284 M C -0.441 175.607 176.300 -0.419 0.000 0.512 284 M CA 0.693 55.774 55.300 -0.364 0.000 0.442 284 M CB -2.999 29.575 32.600 -0.044 0.000 1.189 284 M HN 0.502 nan 8.290 nan 0.000 0.923 285 S N -1.818 113.480 115.700 -0.671 0.000 2.661 285 S HA 0.807 5.279 4.470 0.004 0.000 0.285 285 S C -0.905 173.448 174.600 -0.413 0.000 1.138 285 S CA -0.892 57.114 58.200 -0.324 0.000 0.855 285 S CB 2.376 65.515 63.200 -0.102 0.000 1.136 285 S HN 0.471 nan 8.310 nan 0.000 0.484 286 W N 1.939 123.295 121.300 0.094 0.000 2.283 286 W HA 0.370 5.033 4.660 0.004 0.000 0.317 286 W C -0.627 175.912 176.519 0.033 0.000 1.042 286 W CA -0.468 56.989 57.345 0.186 0.000 1.348 286 W CB 1.296 31.002 29.460 0.410 0.000 1.216 286 W HN 0.573 nan 8.180 nan 0.000 0.404 287 T N 2.983 117.598 114.554 0.101 0.000 2.753 287 T HA 0.172 4.524 4.350 0.004 0.000 0.297 287 T C 0.132 174.775 174.700 -0.094 0.000 0.981 287 T CA -0.122 61.962 62.100 -0.027 0.000 0.956 287 T CB 0.621 69.459 68.868 -0.049 0.000 0.936 287 T HN 0.310 nan 8.240 nan 0.000 0.463 288 C N 4.169 123.342 119.300 -0.212 0.000 2.508 288 C HA 0.708 5.171 4.460 0.004 0.000 0.330 288 C C 1.686 176.597 174.990 -0.131 0.000 1.435 288 C CA -0.233 58.462 59.018 -0.537 0.000 1.712 288 C CB -1.787 25.476 27.740 -0.796 0.000 2.741 288 C HN 1.265 nan 8.230 nan 0.000 0.562 289 G N 2.288 111.111 108.800 0.039 0.000 2.601 289 G HA2 -0.167 3.796 3.960 0.004 0.000 0.233 289 G HA3 -0.167 3.796 3.960 0.004 0.000 0.233 289 G C -0.133 174.785 174.900 0.029 0.000 1.896 289 G CA 0.119 45.272 45.100 0.088 0.000 1.514 289 G HN 0.511 nan 8.290 nan 0.000 0.512 290 N N 0.581 119.288 118.700 0.012 0.000 2.725 290 N HA 0.406 5.148 4.740 0.004 0.000 0.312 290 N C 0.804 176.236 175.510 -0.130 0.000 1.295 290 N CA -0.336 52.672 53.050 -0.069 0.000 0.914 290 N CB 0.613 39.039 38.487 -0.102 0.000 1.177 290 N HN 0.350 nan 8.380 nan 0.000 0.601 291 Q N -0.073 119.638 119.800 -0.149 0.000 2.167 291 Q HA -0.068 4.275 4.340 0.004 0.000 0.202 291 Q C 0.674 176.539 176.000 -0.224 0.000 0.970 291 Q CA 1.350 57.059 55.803 -0.156 0.000 0.855 291 Q CB -0.385 28.283 28.738 -0.117 0.000 0.911 291 Q HN 0.573 nan 8.270 nan 0.000 0.438 292 D N -0.367 119.825 120.400 -0.347 0.000 2.178 292 D HA -0.134 4.508 4.640 0.004 0.000 0.201 292 D C 0.523 176.543 176.300 -0.467 0.000 0.980 292 D CA 1.073 54.785 54.000 -0.479 0.000 0.842 292 D CB -0.098 40.249 40.800 -0.754 0.000 0.948 292 D HN 0.420 nan 8.370 nan 0.000 0.472 293 Y N -0.060 120.145 120.300 -0.158 0.000 2.801 293 Y HA 0.229 4.781 4.550 0.003 0.000 0.318 293 Y C 0.589 176.041 175.900 -0.747 0.000 1.073 293 Y CA -0.702 57.227 58.100 -0.285 0.000 1.360 293 Y CB 0.353 38.833 38.460 0.034 0.000 1.220 293 Y HN -0.317 nan 8.280 nan 0.000 0.536 294 K N 1.273 121.350 120.400 -0.539 0.000 2.265 294 K HA 0.354 4.676 4.320 0.004 0.000 0.267 294 K C -1.718 174.635 176.600 -0.412 0.000 0.994 294 K CA -0.515 55.521 56.287 -0.418 0.000 0.860 294 K CB 0.729 33.124 32.500 -0.175 0.000 1.099 294 K HN 0.183 nan 8.250 nan 0.000 0.448 295 Y N 3.358 123.820 120.300 0.271 0.000 2.335 295 Y HA 0.438 4.990 4.550 0.003 0.000 0.338 295 Y C 0.247 176.383 175.900 0.393 0.000 0.977 295 Y CA -1.014 57.271 58.100 0.309 0.000 1.114 295 Y CB 1.541 40.186 38.460 0.307 0.000 1.182 295 Y HN 0.401 nan 8.280 nan 0.000 0.463 296 R N 0.740 121.490 120.500 0.417 0.000 2.960 296 R HA 0.502 4.844 4.340 0.004 0.000 0.249 296 R C 0.621 177.130 176.300 0.348 0.000 1.192 296 R CA -1.005 55.297 56.100 0.336 0.000 1.035 296 R CB 0.813 31.220 30.300 0.179 0.000 1.234 296 R HN 0.454 nan 8.270 nan 0.000 0.493 297 V N 0.826 120.908 119.914 0.281 0.000 2.282 297 V HA -0.308 3.814 4.120 0.004 0.000 0.249 297 V C 2.378 178.584 176.094 0.187 0.000 1.057 297 V CA 2.655 65.100 62.300 0.242 0.000 1.032 297 V CB -0.784 31.144 31.823 0.176 0.000 0.645 297 V HN 0.993 nan 8.190 nan 0.000 0.447 298 S N -0.268 115.524 115.700 0.153 0.000 2.400 298 S HA -0.265 4.208 4.470 0.004 0.000 0.232 298 S C 1.640 176.319 174.600 0.131 0.000 1.025 298 S CA 1.710 59.983 58.200 0.121 0.000 0.993 298 S CB -0.568 62.689 63.200 0.095 0.000 0.808 298 S HN 0.655 nan 8.310 nan 0.000 0.478 299 D N 1.327 121.831 120.400 0.173 0.000 2.178 299 D HA -0.001 4.641 4.640 0.004 0.000 0.202 299 D C 2.077 178.471 176.300 0.156 0.000 0.974 299 D CA 1.068 55.179 54.000 0.185 0.000 0.841 299 D CB -0.201 40.770 40.800 0.285 0.000 0.953 299 D HN 0.400 nan 8.370 nan 0.000 0.478 300 V N 1.498 121.510 119.914 0.163 0.000 2.548 300 V HA -0.167 3.956 4.120 0.004 0.000 0.249 300 V C 2.753 178.930 176.094 0.138 0.000 1.055 300 V CA 1.920 64.300 62.300 0.133 0.000 1.065 300 V CB -0.863 31.037 31.823 0.128 0.000 0.681 300 V HN 0.319 nan 8.190 nan 0.000 0.462 301 T N -1.658 112.969 114.554 0.122 0.000 2.867 301 T HA -0.172 4.180 4.350 0.004 0.000 0.268 301 T C 1.694 176.427 174.700 0.056 0.000 1.057 301 T CA 1.056 63.211 62.100 0.091 0.000 1.136 301 T CB -0.340 68.576 68.868 0.080 0.000 0.874 301 T HN 0.428 nan 8.240 nan 0.000 0.466 302 K N 1.161 121.599 120.400 0.065 0.000 2.504 302 K HA 0.309 4.631 4.320 0.004 0.000 0.195 302 K C 2.022 178.639 176.600 0.027 0.000 1.036 302 K CA 0.615 56.929 56.287 0.045 0.000 0.984 302 K CB -0.061 32.476 32.500 0.061 0.000 0.788 302 K HN 0.491 nan 8.250 nan 0.000 0.488 303 A N 0.055 122.893 122.820 0.030 0.000 2.308 303 A HA 0.295 4.618 4.320 0.004 0.000 0.217 303 A C 1.279 178.799 177.584 -0.106 0.000 1.216 303 A CA 0.580 52.614 52.037 -0.004 0.000 0.864 303 A CB 0.144 19.172 19.000 0.046 0.000 0.902 303 A HN 0.335 nan 8.150 nan 0.000 0.499 304 G N -1.365 107.370 108.800 -0.109 0.000 2.179 304 G HA2 -0.166 3.796 3.960 0.004 0.000 0.220 304 G HA3 -0.166 3.796 3.960 0.004 0.000 0.220 304 G C 0.085 174.811 174.900 -0.290 0.000 0.990 304 G CA 0.109 45.083 45.100 -0.209 0.000 0.646 304 G HN 0.591 nan 8.290 nan 0.000 0.517 305 H N 0.946 119.997 119.070 -0.032 0.000 2.488 305 H HA 0.678 5.236 4.556 0.004 0.000 0.347 305 H C 0.782 176.106 175.328 -0.005 0.000 1.174 305 H CA 0.578 56.608 56.048 -0.028 0.000 1.307 305 H CB 1.660 31.413 29.762 -0.015 0.000 1.517 305 H HN 0.488 nan 8.280 nan 0.000 0.554 306 S N 0.507 116.290 115.700 0.139 0.000 2.718 306 S HA 0.277 4.749 4.470 0.004 0.000 0.300 306 S C 1.371 176.023 174.600 0.087 0.000 1.117 306 S CA -0.920 57.330 58.200 0.084 0.000 1.002 306 S CB 0.866 64.097 63.200 0.050 0.000 1.092 306 S HN 0.548 nan 8.310 nan 0.000 0.542 307 L N 0.524 121.789 121.223 0.070 0.000 2.353 307 L HA -0.078 4.264 4.340 0.004 0.000 0.220 307 L C 2.386 179.291 176.870 0.058 0.000 1.133 307 L CA 1.170 56.051 54.840 0.069 0.000 0.798 307 L CB -0.828 41.267 42.059 0.060 0.000 0.922 307 L HN 0.787 nan 8.230 nan 0.000 0.445 308 E N 0.074 120.303 120.200 0.049 0.000 2.265 308 E HA -0.236 4.116 4.350 0.004 0.000 0.196 308 E C 1.903 178.523 176.600 0.033 0.000 0.996 308 E CA 1.049 57.471 56.400 0.037 0.000 0.832 308 E CB 0.038 29.757 29.700 0.030 0.000 0.756 308 E HN 0.357 nan 8.360 nan 0.000 0.491 309 L N -0.304 120.942 121.223 0.038 0.000 2.433 309 L HA 0.143 4.485 4.340 0.004 0.000 0.200 309 L C 1.825 178.714 176.870 0.031 0.000 1.059 309 L CA 0.865 55.715 54.840 0.015 0.000 0.835 309 L CB 0.040 42.090 42.059 -0.014 0.000 1.076 309 L HN -0.012 nan 8.230 nan 0.000 0.481 310 I N 0.135 120.743 120.570 0.062 0.000 2.179 310 I HA -0.262 3.910 4.170 0.004 0.000 0.242 310 I C 2.286 178.482 176.117 0.132 0.000 1.088 310 I CA 1.620 62.990 61.300 0.116 0.000 1.357 310 I CB -0.531 37.555 38.000 0.144 0.000 1.051 310 I HN 0.346 nan 8.210 nan 0.000 0.409 311 E N 0.837 121.096 120.200 0.099 0.000 2.058 311 E HA -0.203 4.149 4.350 0.004 0.000 0.194 311 E C -0.397 176.250 176.600 0.079 0.000 0.997 311 E CA 1.367 57.820 56.400 0.087 0.000 0.801 311 E CB -1.212 28.528 29.700 0.067 0.000 0.746 311 E HN 0.453 nan 8.360 nan 0.000 0.450 312 P HA -0.142 nan 4.420 nan 0.000 0.218 312 P C 1.503 178.859 177.300 0.093 0.000 1.149 312 P CA 0.729 63.867 63.100 0.064 0.000 0.817 312 P CB 0.043 31.765 31.700 0.037 0.000 0.785 313 L N -0.711 120.570 121.223 0.097 0.000 2.017 313 L HA -0.130 4.212 4.340 0.004 0.000 0.208 313 L C 2.023 178.989 176.870 0.161 0.000 1.073 313 L CA 1.928 56.857 54.840 0.148 0.000 0.745 313 L CB -1.219 40.943 42.059 0.171 0.000 0.894 313 L HN -0.135 nan 8.230 nan 0.000 0.432 314 I N -0.113 120.523 120.570 0.109 0.000 2.226 314 I HA -0.301 3.871 4.170 0.004 0.000 0.245 314 I C 2.513 178.574 176.117 -0.093 0.000 1.100 314 I CA 1.387 62.654 61.300 -0.054 0.000 1.374 314 I CB -1.140 36.895 38.000 0.059 0.000 1.057 314 I HN 0.429 nan 8.210 nan 0.000 0.413 315 K N 0.422 120.830 120.400 0.014 0.000 2.057 315 K HA -0.242 4.080 4.320 0.004 0.000 0.207 315 K C 2.302 178.899 176.600 -0.005 0.000 1.049 315 K CA 1.488 57.782 56.287 0.011 0.000 0.931 315 K CB -0.296 32.232 32.500 0.047 0.000 0.714 315 K HN 0.126 nan 8.250 nan 0.000 0.440 316 F N 1.888 121.780 119.950 -0.096 0.000 2.134 316 F HA -0.221 4.308 4.527 0.004 0.000 0.299 316 F C 2.260 177.961 175.800 -0.166 0.000 1.097 316 F CA 1.420 59.362 58.000 -0.096 0.000 1.264 316 F CB -0.087 38.876 39.000 -0.061 0.000 1.001 316 F HN 0.083 nan 8.300 nan 0.000 0.479 317 Q N 0.203 119.835 119.800 -0.281 0.000 2.124 317 Q HA -0.133 4.209 4.340 0.004 0.000 0.202 317 Q C 2.567 178.237 176.000 -0.550 0.000 0.977 317 Q CA 1.707 57.126 55.803 -0.640 0.000 0.850 317 Q CB -1.008 26.821 28.738 -1.515 0.000 0.901 317 Q HN 0.413 nan 8.270 nan 0.000 0.429 318 V N 0.348 120.038 119.914 -0.373 0.000 2.307 318 V HA -0.163 3.960 4.120 0.004 0.000 0.245 318 V C 2.341 178.348 176.094 -0.145 0.000 1.045 318 V CA 1.911 64.136 62.300 -0.125 0.000 1.024 318 V CB -1.207 30.599 31.823 -0.027 0.000 0.651 318 V HN 0.431 nan 8.190 nan 0.000 0.449 319 G N -0.175 108.506 108.800 -0.199 0.000 2.418 319 G HA2 -0.255 3.707 3.960 0.004 0.000 0.217 319 G HA3 -0.255 3.707 3.960 0.004 0.000 0.217 319 G C 1.583 176.333 174.900 -0.250 0.000 1.158 319 G CA 1.172 46.156 45.100 -0.193 0.000 0.771 319 G HN 0.427 nan 8.290 nan 0.000 0.545 320 L N 0.447 121.421 121.223 -0.415 0.000 2.056 320 L HA 0.164 4.506 4.340 0.004 0.000 0.207 320 L C 2.615 179.374 176.870 -0.184 0.000 1.078 320 L CA 2.064 56.681 54.840 -0.373 0.000 0.749 320 L CB -0.510 41.209 42.059 -0.566 0.000 0.901 320 L HN 0.127 nan 8.230 nan 0.000 0.433 321 K N 0.156 120.468 120.400 -0.147 0.000 2.063 321 K HA -0.163 4.159 4.320 0.004 0.000 0.208 321 K C 1.973 178.555 176.600 -0.030 0.000 1.048 321 K CA 1.624 57.885 56.287 -0.044 0.000 0.928 321 K CB -0.135 32.387 32.500 0.036 0.000 0.713 321 K HN 0.288 nan 8.250 nan 0.000 0.442 322 K N 0.161 120.534 120.400 -0.045 0.000 2.515 322 K HA -0.013 4.309 4.320 0.004 0.000 0.196 322 K C 1.550 178.137 176.600 -0.021 0.000 1.038 322 K CA 0.573 56.845 56.287 -0.025 0.000 0.967 322 K CB 0.003 32.486 32.500 -0.028 0.000 0.780 322 K HN 0.174 nan 8.250 nan 0.000 0.483 323 L N 0.439 121.639 121.223 -0.040 0.000 2.395 323 L HA -0.046 4.296 4.340 0.004 0.000 0.218 323 L C -0.183 176.694 176.870 0.012 0.000 1.130 323 L CA 0.425 55.247 54.840 -0.030 0.000 0.826 323 L CB -0.685 41.339 42.059 -0.059 0.000 0.941 323 L HN 0.370 nan 8.230 nan 0.000 0.451 324 N N 0.503 119.218 118.700 0.026 0.000 2.725 324 N HA -0.183 4.560 4.740 0.004 0.000 0.251 324 N C -0.349 175.239 175.510 0.130 0.000 1.031 324 N CA -0.239 52.855 53.050 0.074 0.000 0.720 324 N CB -1.331 37.215 38.487 0.099 0.000 0.930 324 N HN 0.260 nan 8.380 nan 0.000 0.543 325 L N 1.021 122.293 121.223 0.082 0.000 2.485 325 L HA 0.068 4.410 4.340 0.004 0.000 0.275 325 L C 1.352 178.355 176.870 0.222 0.000 1.207 325 L CA 0.226 55.132 54.840 0.109 0.000 0.855 325 L CB 0.199 42.298 42.059 0.067 0.000 1.114 325 L HN 0.295 nan 8.230 nan 0.000 0.485 326 H N 1.318 120.460 119.070 0.120 0.000 2.679 326 H HA -0.030 4.528 4.556 0.004 0.000 0.369 326 H C 0.636 175.987 175.328 0.039 0.000 1.178 326 H CA -0.461 55.654 56.048 0.112 0.000 1.419 326 H CB 1.340 31.232 29.762 0.217 0.000 1.458 326 H HN 0.658 nan 8.280 nan 0.000 0.605 327 E N 1.452 121.741 120.200 0.148 0.000 2.153 327 E HA -0.215 4.138 4.350 0.004 0.000 0.194 327 E C 1.186 177.802 176.600 0.027 0.000 0.988 327 E CA 1.243 57.692 56.400 0.082 0.000 0.811 327 E CB 0.211 29.975 29.700 0.106 0.000 0.746 327 E HN 0.587 nan 8.360 nan 0.000 0.466 328 E N 0.756 120.934 120.200 -0.037 0.000 2.058 328 E HA -0.211 4.142 4.350 0.004 0.000 0.194 328 E C 1.888 178.319 176.600 -0.281 0.000 0.997 328 E CA 1.695 57.941 56.400 -0.257 0.000 0.801 328 E CB -0.056 29.243 29.700 -0.669 0.000 0.746 328 E HN 0.365 nan 8.360 nan 0.000 0.450 329 E N -0.830 119.241 120.200 -0.216 0.000 2.106 329 E HA -0.198 4.155 4.350 0.004 0.000 0.192 329 E C 1.933 178.509 176.600 -0.041 0.000 0.984 329 E CA 1.072 57.401 56.400 -0.119 0.000 0.806 329 E CB -0.127 29.548 29.700 -0.042 0.000 0.750 329 E HN 0.330 nan 8.360 nan 0.000 0.458 330 H N 0.580 119.581 119.070 -0.114 0.000 2.293 330 H HA -0.121 4.437 4.556 0.004 0.000 0.300 330 H C 2.070 177.287 175.328 -0.186 0.000 1.082 330 H CA 2.092 58.054 56.048 -0.144 0.000 1.308 330 H CB -0.185 29.473 29.762 -0.174 0.000 1.375 330 H HN 0.111 nan 8.280 nan 0.000 0.495 331 V N -1.167 118.608 119.914 -0.231 0.000 2.548 331 V HA -0.116 4.006 4.120 0.004 0.000 0.249 331 V C 2.449 178.516 176.094 -0.044 0.000 1.055 331 V CA 1.670 63.840 62.300 -0.217 0.000 1.065 331 V CB -0.908 30.873 31.823 -0.071 0.000 0.681 331 V HN 0.361 nan 8.190 nan 0.000 0.462 332 L N -0.752 120.432 121.223 -0.066 0.000 2.093 332 L HA -0.060 4.282 4.340 0.004 0.000 0.208 332 L C 2.550 179.406 176.870 -0.023 0.000 1.085 332 L CA 1.516 56.339 54.840 -0.028 0.000 0.755 332 L CB -0.478 41.554 42.059 -0.045 0.000 0.904 332 L HN 0.371 nan 8.230 nan 0.000 0.435 333 L N -0.467 120.715 121.223 -0.069 0.000 2.046 333 L HA -0.219 4.124 4.340 0.004 0.000 0.208 333 L C 2.438 179.268 176.870 -0.068 0.000 1.077 333 L CA 1.818 56.620 54.840 -0.064 0.000 0.747 333 L CB -0.327 41.683 42.059 -0.082 0.000 0.896 333 L HN 0.177 nan 8.230 nan 0.000 0.432 334 M N -1.376 118.141 119.600 -0.137 0.000 2.117 334 M HA -0.173 4.309 4.480 0.004 0.000 0.262 334 M C 2.279 178.630 176.300 0.084 0.000 1.065 334 M CA 1.691 56.936 55.300 -0.093 0.000 1.114 334 M CB -0.595 31.829 32.600 -0.293 0.000 1.361 334 M HN 0.418 nan 8.290 nan 0.000 0.408 335 A N 0.706 123.618 122.820 0.153 0.000 1.902 335 A HA -0.131 4.191 4.320 0.004 0.000 0.217 335 A C 2.057 179.668 177.584 0.045 0.000 1.181 335 A CA 1.436 53.535 52.037 0.104 0.000 0.623 335 A CB -0.873 18.145 19.000 0.031 0.000 0.818 335 A HN 0.452 nan 8.150 nan 0.000 0.443 336 I N -0.843 119.748 120.570 0.034 0.000 2.286 336 I HA -0.287 3.885 4.170 0.004 0.000 0.248 336 I C 2.696 178.830 176.117 0.027 0.000 1.115 336 I CA 1.164 62.483 61.300 0.032 0.000 1.392 336 I CB -0.403 37.615 38.000 0.030 0.000 1.065 336 I HN 0.586 nan 8.210 nan 0.000 0.418 337 C N 1.333 120.644 119.300 0.018 0.000 2.432 337 C HA -0.160 4.302 4.460 0.004 0.000 0.277 337 C C 2.724 177.729 174.990 0.024 0.000 1.249 337 C CA 0.878 59.903 59.018 0.012 0.000 1.725 337 C CB -0.837 26.902 27.740 -0.001 0.000 2.028 337 C HN 0.404 nan 8.230 nan 0.000 0.477 338 I N 0.926 121.518 120.570 0.036 0.000 2.202 338 I HA -0.086 4.086 4.170 0.004 0.000 0.242 338 I C 1.098 177.270 176.117 0.091 0.000 1.091 338 I CA 1.187 62.515 61.300 0.048 0.000 1.368 338 I CB -0.352 37.652 38.000 0.008 0.000 1.058 338 I HN 0.083 nan 8.210 nan 0.000 0.410 339 V N 2.196 122.166 119.914 0.093 0.000 2.008 339 V HA 0.100 4.222 4.120 0.004 0.000 0.262 339 V C -0.036 176.098 176.094 0.066 0.000 1.580 339 V CA 0.081 62.449 62.300 0.113 0.000 1.515 339 V CB -0.930 30.962 31.823 0.116 0.000 1.474 339 V HN 0.170 nan 8.190 nan 0.000 0.504 340 S N 5.359 121.092 115.700 0.054 0.000 2.456 340 S HA 0.377 4.849 4.470 0.004 0.000 0.316 340 S C -1.296 173.319 174.600 0.025 0.000 1.089 340 S CA -0.952 57.268 58.200 0.033 0.000 1.101 340 S CB 1.952 65.166 63.200 0.023 0.000 0.995 340 S HN 0.463 nan 8.310 nan 0.000 0.468 341 P HA -0.055 nan 4.420 nan 0.000 0.229 341 P C 0.163 177.466 177.300 0.006 0.000 1.160 341 P CA 0.768 63.874 63.100 0.010 0.000 0.777 341 P CB -0.062 31.643 31.700 0.008 0.000 0.814 342 D N 0.239 120.644 120.400 0.008 0.000 3.134 342 D HA 0.059 4.701 4.640 0.004 0.000 0.248 342 D C -0.097 176.206 176.300 0.004 0.000 1.273 342 D CA -0.307 53.696 54.000 0.005 0.000 0.904 342 D CB -0.032 40.771 40.800 0.005 0.000 1.089 342 D HN -0.042 nan 8.370 nan 0.000 0.478 343 R N 2.002 122.505 120.500 0.005 0.000 2.343 343 R HA 0.368 4.710 4.340 0.004 0.000 0.320 343 R C -2.490 173.810 176.300 0.000 0.000 0.956 343 R CA -2.087 54.016 56.100 0.004 0.000 0.836 343 R CB 1.345 31.649 30.300 0.008 0.000 1.151 343 R HN 0.198 nan 8.270 nan 0.000 0.450 344 P HA -0.014 nan 4.420 nan 0.000 0.264 344 P C 0.619 177.917 177.300 -0.004 0.000 1.193 344 P CA 0.697 63.797 63.100 -0.001 0.000 0.763 344 P CB 0.654 32.355 31.700 0.001 0.000 0.810 345 G N 1.687 110.483 108.800 -0.006 0.000 2.194 345 G HA2 -0.222 3.741 3.960 0.004 0.000 0.236 345 G HA3 -0.222 3.741 3.960 0.004 0.000 0.236 345 G C 0.084 174.975 174.900 -0.015 0.000 0.987 345 G CA 0.004 45.097 45.100 -0.010 0.000 0.635 345 G HN 0.726 nan 8.290 nan 0.000 0.520 346 V N -0.686 119.220 119.914 -0.014 0.000 2.655 346 V HA 0.657 4.780 4.120 0.004 0.000 0.300 346 V C 1.302 177.383 176.094 -0.022 0.000 1.044 346 V CA 1.025 63.313 62.300 -0.020 0.000 1.095 346 V CB 1.614 33.428 31.823 -0.016 0.000 0.952 346 V HN 0.332 nan 8.190 nan 0.000 0.485 347 Q N 2.137 121.919 119.800 -0.029 0.000 2.107 347 Q HA 0.066 4.409 4.340 0.004 0.000 0.195 347 Q C 1.028 177.011 176.000 -0.028 0.000 0.964 347 Q CA 1.524 57.310 55.803 -0.028 0.000 0.833 347 Q CB 0.070 28.788 28.738 -0.034 0.000 0.910 347 Q HN 0.971 nan 8.270 nan 0.000 0.465 348 D N -0.128 120.251 120.400 -0.035 0.000 2.540 348 D HA 0.309 4.951 4.640 0.004 0.000 0.251 348 D C 0.169 176.452 176.300 -0.028 0.000 1.159 348 D CA 0.191 54.172 54.000 -0.032 0.000 0.974 348 D CB 0.628 41.403 40.800 -0.041 0.000 0.996 348 D HN 0.337 nan 8.370 nan 0.000 0.512 349 A N 2.366 125.175 122.820 -0.019 0.000 1.933 349 A HA -0.067 4.255 4.320 0.004 0.000 0.218 349 A C 2.162 179.740 177.584 -0.010 0.000 1.175 349 A CA 1.701 53.730 52.037 -0.013 0.000 0.628 349 A CB -0.291 18.705 19.000 -0.008 0.000 0.814 349 A HN 0.512 nan 8.150 nan 0.000 0.444 350 A N -0.443 122.370 122.820 -0.011 0.000 1.877 350 A HA -0.050 4.272 4.320 0.004 0.000 0.216 350 A C 2.130 179.708 177.584 -0.011 0.000 1.186 350 A CA 1.763 53.794 52.037 -0.009 0.000 0.620 350 A CB -0.608 18.386 19.000 -0.010 0.000 0.822 350 A HN 0.698 nan 8.150 nan 0.000 0.443 351 L N -0.003 121.209 121.223 -0.018 0.000 2.056 351 L HA -0.073 4.270 4.340 0.004 0.000 0.207 351 L C 2.213 179.072 176.870 -0.019 0.000 1.078 351 L CA 1.650 56.477 54.840 -0.022 0.000 0.749 351 L CB -0.437 41.600 42.059 -0.036 0.000 0.901 351 L HN 0.441 nan 8.230 nan 0.000 0.433 352 I N -0.489 120.069 120.570 -0.020 0.000 2.226 352 I HA -0.296 3.877 4.170 0.004 0.000 0.245 352 I C 2.507 178.629 176.117 0.008 0.000 1.100 352 I CA 1.697 62.993 61.300 -0.007 0.000 1.374 352 I CB -0.384 37.611 38.000 -0.007 0.000 1.057 352 I HN 0.432 nan 8.210 nan 0.000 0.413 353 E N 1.248 121.451 120.200 0.005 0.000 2.150 353 E HA -0.215 4.138 4.350 0.004 0.000 0.193 353 E C 2.254 178.861 176.600 0.012 0.000 0.985 353 E CA 1.146 57.553 56.400 0.012 0.000 0.814 353 E CB 0.029 29.734 29.700 0.009 0.000 0.752 353 E HN 0.484 nan 8.360 nan 0.000 0.466 354 A N 0.972 123.795 122.820 0.005 0.000 1.898 354 A HA -0.140 4.183 4.320 0.004 0.000 0.216 354 A C 2.124 179.714 177.584 0.009 0.000 1.181 354 A CA 1.200 53.239 52.037 0.005 0.000 0.620 354 A CB -0.531 18.468 19.000 -0.002 0.000 0.819 354 A HN 0.314 nan 8.150 nan 0.000 0.442 355 I N -0.755 119.821 120.570 0.010 0.000 2.202 355 I HA -0.287 3.885 4.170 0.004 0.000 0.242 355 I C 2.809 178.941 176.117 0.026 0.000 1.091 355 I CA 1.739 63.050 61.300 0.018 0.000 1.368 355 I CB -0.371 37.644 38.000 0.025 0.000 1.058 355 I HN 0.502 nan 8.210 nan 0.000 0.410 356 Q N 0.801 120.619 119.800 0.030 0.000 2.124 356 Q HA -0.244 4.099 4.340 0.004 0.000 0.202 356 Q C 1.647 177.669 176.000 0.037 0.000 0.977 356 Q CA 1.720 57.545 55.803 0.037 0.000 0.850 356 Q CB 0.066 28.827 28.738 0.038 0.000 0.901 356 Q HN 0.451 nan 8.270 nan 0.000 0.429 357 D N -0.044 120.373 120.400 0.029 0.000 2.144 357 D HA -0.166 4.476 4.640 0.004 0.000 0.199 357 D C 1.831 178.142 176.300 0.019 0.000 0.984 357 D CA 0.902 54.918 54.000 0.026 0.000 0.834 357 D CB -0.195 40.616 40.800 0.017 0.000 0.955 357 D HN 0.258 nan 8.370 nan 0.000 0.465 358 R N 0.390 120.899 120.500 0.015 0.000 2.096 358 R HA -0.061 4.281 4.340 0.004 0.000 0.235 358 R C 2.341 178.649 176.300 0.014 0.000 1.127 358 R CA 0.765 56.871 56.100 0.010 0.000 0.968 358 R CB -0.158 30.147 30.300 0.008 0.000 0.861 358 R HN 0.173 nan 8.270 nan 0.000 0.440 359 L N -0.266 120.970 121.223 0.021 0.000 2.072 359 L HA -0.080 4.263 4.340 0.004 0.000 0.205 359 L C 2.473 179.367 176.870 0.040 0.000 1.079 359 L CA 1.100 55.955 54.840 0.024 0.000 0.752 359 L CB -0.334 41.739 42.059 0.024 0.000 0.906 359 L HN 0.166 nan 8.230 nan 0.000 0.436 360 S N 0.151 115.885 115.700 0.056 0.000 2.368 360 S HA -0.136 4.336 4.470 0.004 0.000 0.225 360 S C 1.747 176.356 174.600 0.015 0.000 1.030 360 S CA 1.266 59.523 58.200 0.096 0.000 0.999 360 S CB -0.338 62.938 63.200 0.126 0.000 0.844 360 S HN 0.439 nan 8.310 nan 0.000 0.459 361 N N 1.138 119.831 118.700 -0.013 0.000 2.166 361 N HA -0.050 4.693 4.740 0.004 0.000 0.186 361 N C 1.752 177.241 175.510 -0.034 0.000 1.019 361 N CA 1.299 54.317 53.050 -0.053 0.000 0.856 361 N CB -0.827 37.641 38.487 -0.032 0.000 0.993 361 N HN 0.347 nan 8.380 nan 0.000 0.426 362 T N 1.854 116.410 114.554 0.003 0.000 2.708 362 T HA -0.094 4.258 4.350 0.004 0.000 0.266 362 T C 1.989 176.725 174.700 0.059 0.000 1.037 362 T CA 0.613 62.732 62.100 0.031 0.000 1.146 362 T CB -0.331 68.556 68.868 0.031 0.000 0.865 362 T HN 0.091 nan 8.240 nan 0.000 0.435 363 L N 1.176 122.429 121.223 0.049 0.000 2.017 363 L HA -0.077 4.266 4.340 0.004 0.000 0.208 363 L C 2.444 179.345 176.870 0.052 0.000 1.073 363 L CA 1.772 56.663 54.840 0.085 0.000 0.745 363 L CB -0.769 41.367 42.059 0.128 0.000 0.894 363 L HN 0.243 nan 8.230 nan 0.000 0.432 364 Q N -1.198 118.527 119.800 -0.125 0.000 2.084 364 Q HA -0.191 4.152 4.340 0.004 0.000 0.202 364 Q C 1.986 177.900 176.000 -0.144 0.000 0.978 364 Q CA 2.292 57.905 55.803 -0.316 0.000 0.844 364 Q CB -0.274 28.138 28.738 -0.544 0.000 0.898 364 Q HN 0.577 nan 8.270 nan 0.000 0.426 365 T N 0.072 114.587 114.554 -0.065 0.000 2.777 365 T HA -0.185 4.167 4.350 0.004 0.000 0.266 365 T C 1.454 176.170 174.700 0.026 0.000 1.040 365 T CA 1.251 63.337 62.100 -0.024 0.000 1.141 365 T CB -0.470 68.397 68.868 -0.001 0.000 0.868 365 T HN 0.361 nan 8.240 nan 0.000 0.444 366 Y N 1.722 122.014 120.300 -0.015 0.000 2.128 366 Y HA -0.124 4.428 4.550 0.004 0.000 0.284 366 Y C 2.037 177.968 175.900 0.050 0.000 1.154 366 Y CA 1.021 59.137 58.100 0.027 0.000 1.149 366 Y CB -0.507 37.976 38.460 0.039 0.000 0.976 366 Y HN 0.156 nan 8.280 nan 0.000 0.505 367 I N 0.042 120.725 120.570 0.189 0.000 2.208 367 I HA -0.349 3.823 4.170 0.004 0.000 0.245 367 I C 2.499 178.652 176.117 0.061 0.000 1.097 367 I CA 1.606 62.981 61.300 0.125 0.000 1.363 367 I CB -0.431 37.587 38.000 0.029 0.000 1.051 367 I HN 0.207 nan 8.210 nan 0.000 0.413 368 R N -0.321 120.172 120.500 -0.013 0.000 2.120 368 R HA -0.135 4.207 4.340 0.004 0.000 0.234 368 R C 2.384 178.669 176.300 -0.025 0.000 1.123 368 R CA 1.458 57.552 56.100 -0.009 0.000 0.975 368 R CB -0.517 29.758 30.300 -0.042 0.000 0.866 368 R HN 0.432 nan 8.270 nan 0.000 0.446 369 C N -0.171 119.075 119.300 -0.089 0.000 2.457 369 C HA 0.009 4.472 4.460 0.004 0.000 0.278 369 C C 2.225 177.114 174.990 -0.170 0.000 1.309 369 C CA 0.551 59.490 59.018 -0.131 0.000 1.735 369 C CB -0.537 27.096 27.740 -0.178 0.000 1.992 369 C HN 0.350 nan 8.230 nan 0.000 0.493 370 R N -0.664 119.689 120.500 -0.246 0.000 2.312 370 R HA 0.165 4.507 4.340 0.004 0.000 0.205 370 R C -0.370 175.732 176.300 -0.329 0.000 0.904 370 R CA 0.449 56.389 56.100 -0.266 0.000 1.052 370 R CB -0.299 29.787 30.300 -0.357 0.000 1.014 370 R HN 0.615 nan 8.270 nan 0.000 0.503 371 H N -1.064 117.962 119.070 -0.073 0.000 2.744 371 H HA 0.357 4.915 4.556 0.004 0.000 0.339 371 H C -2.342 172.986 175.328 0.000 0.000 1.004 371 H CA -2.305 53.731 56.048 -0.019 0.000 1.257 371 H CB 1.523 31.275 29.762 -0.016 0.000 1.552 371 H HN -0.176 nan 8.280 nan 0.000 0.522 376 S N 0.950 116.737 115.700 0.144 0.000 2.355 376 S HA -0.066 4.406 4.470 0.004 0.000 0.222 376 S C 1.958 176.616 174.600 0.097 0.000 1.031 376 S CA 1.954 60.213 58.200 0.098 0.000 0.993 376 S CB -0.640 62.642 63.200 0.136 0.000 0.859 376 S HN 0.392 nan 8.310 nan 0.000 0.453 377 H N 1.845 120.931 119.070 0.028 0.000 2.387 377 H HA 0.210 4.768 4.556 0.004 0.000 0.299 377 H C 2.028 177.394 175.328 0.065 0.000 1.090 377 H CA 1.487 57.567 56.048 0.052 0.000 1.332 377 H CB -0.510 29.274 29.762 0.036 0.000 1.386 377 H HN 0.291 nan 8.280 nan 0.000 0.516 378 L N -0.605 120.714 121.223 0.160 0.000 2.056 378 L HA -0.133 4.210 4.340 0.004 0.000 0.207 378 L C 2.254 179.147 176.870 0.038 0.000 1.078 378 L CA 0.579 55.468 54.840 0.082 0.000 0.749 378 L CB -0.347 41.743 42.059 0.053 0.000 0.901 378 L HN 0.233 nan 8.230 nan 0.000 0.433 379 L N -0.784 120.446 121.223 0.011 0.000 2.017 379 L HA -0.271 4.071 4.340 0.004 0.000 0.208 379 L C 2.507 179.372 176.870 -0.009 0.000 1.073 379 L CA 1.831 56.643 54.840 -0.048 0.000 0.745 379 L CB -0.821 41.134 42.059 -0.174 0.000 0.894 379 L HN 0.164 nan 8.230 nan 0.000 0.432 380 Y N 0.304 120.553 120.300 -0.085 0.000 2.165 380 Y HA -0.237 4.316 4.550 0.004 0.000 0.286 380 Y C 2.389 178.265 175.900 -0.041 0.000 1.155 380 Y CA 1.849 59.907 58.100 -0.069 0.000 1.164 380 Y CB -0.707 37.703 38.460 -0.084 0.000 0.978 380 Y HN 0.268 nan 8.280 nan 0.000 0.513 381 A N 0.290 123.085 122.820 -0.041 0.000 1.902 381 A HA -0.201 4.121 4.320 0.004 0.000 0.217 381 A C 2.230 179.738 177.584 -0.127 0.000 1.181 381 A CA 1.964 53.940 52.037 -0.102 0.000 0.623 381 A CB -0.556 18.452 19.000 0.013 0.000 0.818 381 A HN 0.526 nan 8.150 nan 0.000 0.443 382 K N -0.976 119.373 120.400 -0.085 0.000 2.148 382 K HA -0.030 4.292 4.320 0.004 0.000 0.204 382 K C 2.036 178.574 176.600 -0.104 0.000 1.050 382 K CA 1.511 57.752 56.287 -0.077 0.000 0.942 382 K CB -0.253 32.212 32.500 -0.058 0.000 0.724 382 K HN 0.520 nan 8.250 nan 0.000 0.446 383 M N 0.393 119.905 119.600 -0.147 0.000 2.156 383 M HA -0.110 4.372 4.480 0.004 0.000 0.264 383 M C 1.947 178.142 176.300 -0.174 0.000 1.067 383 M CA 1.095 56.307 55.300 -0.147 0.000 1.131 383 M CB -0.133 32.379 32.600 -0.147 0.000 1.368 383 M HN 0.053 nan 8.290 nan 0.000 0.416 384 I N 0.322 120.710 120.570 -0.304 0.000 2.286 384 I HA -0.242 3.931 4.170 0.004 0.000 0.248 384 I C 2.433 178.475 176.117 -0.124 0.000 1.115 384 I CA 1.509 62.648 61.300 -0.268 0.000 1.392 384 I CB -1.323 36.445 38.000 -0.387 0.000 1.065 384 I HN 0.352 nan 8.210 nan 0.000 0.418 385 Q N 1.500 121.243 119.800 -0.096 0.000 2.167 385 Q HA -0.170 4.173 4.340 0.004 0.000 0.202 385 Q C 2.017 178.031 176.000 0.024 0.000 0.970 385 Q CA 1.545 57.329 55.803 -0.032 0.000 0.855 385 Q CB -0.030 28.692 28.738 -0.025 0.000 0.911 385 Q HN 0.195 nan 8.270 nan 0.000 0.438 386 K N 0.126 120.551 120.400 0.041 0.000 2.147 386 K HA -0.063 4.259 4.320 0.004 0.000 0.205 386 K C 2.017 178.734 176.600 0.195 0.000 1.049 386 K CA 0.920 57.327 56.287 0.199 0.000 0.936 386 K CB -0.427 32.155 32.500 0.136 0.000 0.722 386 K HN 0.338 nan 8.250 nan 0.000 0.446 387 L N 0.332 121.593 121.223 0.063 0.000 2.141 387 L HA -0.131 4.211 4.340 0.004 0.000 0.209 387 L C 2.483 179.352 176.870 -0.002 0.000 1.094 387 L CA 1.089 55.941 54.840 0.020 0.000 0.763 387 L CB -0.589 41.461 42.059 -0.016 0.000 0.908 387 L HN 0.090 nan 8.230 nan 0.000 0.437 388 A N -0.046 122.775 122.820 0.002 0.000 1.897 388 A HA -0.194 4.128 4.320 0.004 0.000 0.215 388 A C 1.883 179.460 177.584 -0.012 0.000 1.181 388 A CA 1.668 53.701 52.037 -0.007 0.000 0.620 388 A CB -0.436 18.562 19.000 -0.003 0.000 0.821 388 A HN 0.317 nan 8.150 nan 0.000 0.443 389 D N 0.276 120.688 120.400 0.020 0.000 2.149 389 D HA -0.143 4.499 4.640 0.004 0.000 0.198 389 D C 1.850 178.058 176.300 -0.153 0.000 0.990 389 D CA 1.003 55.004 54.000 0.001 0.000 0.839 389 D CB -0.384 40.516 40.800 0.166 0.000 0.948 389 D HN 0.453 nan 8.370 nan 0.000 0.460 390 L N 0.424 121.522 121.223 -0.208 0.000 2.131 390 L HA -0.128 4.214 4.340 0.004 0.000 0.210 390 L C 2.474 179.239 176.870 -0.175 0.000 1.092 390 L CA 0.807 55.460 54.840 -0.313 0.000 0.759 390 L CB -0.152 41.764 42.059 -0.238 0.000 0.903 390 L HN -0.065 nan 8.230 nan 0.000 0.435 391 R N -0.393 120.048 120.500 -0.099 0.000 2.096 391 R HA -0.072 4.270 4.340 0.004 0.000 0.235 391 R C 2.391 178.657 176.300 -0.057 0.000 1.127 391 R CA 1.280 57.344 56.100 -0.060 0.000 0.968 391 R CB -0.920 29.360 30.300 -0.035 0.000 0.861 391 R HN 0.314 nan 8.270 nan 0.000 0.440 392 S N 1.346 117.007 115.700 -0.065 0.000 2.355 392 S HA -0.000 4.472 4.470 0.004 0.000 0.222 392 S C 2.137 176.699 174.600 -0.064 0.000 1.031 392 S CA 0.777 58.947 58.200 -0.049 0.000 0.993 392 S CB -0.171 63.006 63.200 -0.038 0.000 0.859 392 S HN 0.177 nan 8.310 nan 0.000 0.453 393 L N 1.958 123.111 121.223 -0.116 0.000 2.083 393 L HA -0.126 4.216 4.340 0.004 0.000 0.209 393 L C 2.553 179.372 176.870 -0.085 0.000 1.083 393 L CA 0.908 55.670 54.840 -0.130 0.000 0.752 393 L CB -0.621 41.286 42.059 -0.252 0.000 0.899 393 L HN 0.306 nan 8.230 nan 0.000 0.433 394 N N 0.167 118.816 118.700 -0.085 0.000 2.084 394 N HA -0.211 4.531 4.740 0.004 0.000 0.190 394 N C 1.747 177.271 175.510 0.024 0.000 1.030 394 N CA 1.482 54.516 53.050 -0.028 0.000 0.849 394 N CB 0.039 38.509 38.487 -0.029 0.000 1.012 394 N HN 0.249 nan 8.380 nan 0.000 0.423 395 E N 0.678 120.878 120.200 0.001 0.000 2.051 395 E HA -0.195 4.157 4.350 0.004 0.000 0.192 395 E C 1.782 178.385 176.600 0.005 0.000 0.991 395 E CA 0.928 57.333 56.400 0.008 0.000 0.799 395 E CB -0.395 29.304 29.700 -0.001 0.000 0.748 395 E HN 0.474 nan 8.360 nan 0.000 0.449 396 E N 0.643 120.842 120.200 -0.001 0.000 2.077 396 E HA -0.201 4.152 4.350 0.004 0.000 0.193 396 E C 2.084 178.681 176.600 -0.006 0.000 0.989 396 E CA 1.339 57.737 56.400 -0.004 0.000 0.800 396 E CB -0.385 29.311 29.700 -0.007 0.000 0.746 396 E HN 0.397 nan 8.360 nan 0.000 0.452 397 H N -0.496 118.520 119.070 -0.090 0.000 2.353 397 H HA -0.077 4.481 4.556 0.004 0.000 0.300 397 H C 2.042 177.338 175.328 -0.053 0.000 1.090 397 H CA 1.750 57.723 56.048 -0.126 0.000 1.327 397 H CB -0.186 29.431 29.762 -0.241 0.000 1.383 397 H HN 0.268 nan 8.280 nan 0.000 0.508 398 S N 0.073 115.713 115.700 -0.100 0.000 2.370 398 S HA -0.126 4.347 4.470 0.004 0.000 0.226 398 S C 2.118 176.671 174.600 -0.078 0.000 1.033 398 S CA 1.463 59.615 58.200 -0.080 0.000 1.011 398 S CB -0.062 63.155 63.200 0.029 0.000 0.852 398 S HN 0.486 nan 8.310 nan 0.000 0.457 399 K N 0.416 120.779 120.400 -0.062 0.000 2.026 399 K HA -0.101 4.221 4.320 0.004 0.000 0.208 399 K C 2.570 179.110 176.600 -0.100 0.000 1.048 399 K CA 1.611 57.864 56.287 -0.057 0.000 0.929 399 K CB -0.259 32.224 32.500 -0.028 0.000 0.713 399 K HN 0.499 nan 8.250 nan 0.000 0.439 400 Q N -0.432 119.309 119.800 -0.098 0.000 2.119 400 Q HA -0.186 4.156 4.340 0.004 0.000 0.201 400 Q C 1.966 177.837 176.000 -0.214 0.000 0.972 400 Q CA 1.368 57.112 55.803 -0.099 0.000 0.847 400 Q CB -0.150 28.634 28.738 0.076 0.000 0.903 400 Q HN 0.369 nan 8.270 nan 0.000 0.433 401 Y N 1.475 121.543 120.300 -0.387 0.000 2.181 401 Y HA -0.254 4.298 4.550 0.003 0.000 0.288 401 Y C 2.462 178.142 175.900 -0.366 0.000 1.146 401 Y CA 1.752 59.601 58.100 -0.417 0.000 1.164 401 Y CB -0.067 38.075 38.460 -0.532 0.000 0.982 401 Y HN -0.072 nan 8.280 nan 0.000 0.515 402 R N -0.263 120.076 120.500 -0.270 0.000 2.094 402 R HA -0.263 4.079 4.340 0.004 0.000 0.239 402 R C 2.614 178.339 176.300 -0.958 0.000 1.137 402 R CA 2.024 57.833 56.100 -0.485 0.000 0.943 402 R CB -1.306 28.813 30.300 -0.302 0.000 0.850 402 R HN 0.615 nan 8.270 nan 0.000 0.433 403 C N 0.544 119.450 119.300 -0.656 0.000 2.413 403 C HA -0.102 4.360 4.460 0.004 0.000 0.276 403 C C 2.609 177.310 174.990 -0.481 0.000 1.236 403 C CA 0.900 59.596 59.018 -0.538 0.000 1.735 403 C CB -1.213 26.401 27.740 -0.210 0.000 2.031 403 C HN 0.675 nan 8.230 nan 0.000 0.474 404 L N 2.384 123.313 121.223 -0.492 0.000 2.042 404 L HA -0.076 4.266 4.340 0.004 0.000 0.210 404 L C 2.868 179.471 176.870 -0.446 0.000 1.076 404 L CA 2.900 57.472 54.840 -0.446 0.000 0.749 404 L CB -0.891 40.842 42.059 -0.544 0.000 0.893 404 L HN 0.628 nan 8.230 nan 0.000 0.432 405 S N -1.521 113.792 115.700 -0.646 0.000 2.442 405 S HA -0.192 4.280 4.470 0.004 0.000 0.236 405 S C 1.985 176.493 174.600 -0.153 0.000 1.007 405 S CA 1.134 59.056 58.200 -0.465 0.000 0.965 405 S CB -1.264 61.628 63.200 -0.514 0.000 0.773 405 S HN 0.547 nan 8.310 nan 0.000 0.504 406 F N 0.941 120.796 119.950 -0.158 0.000 2.502 406 F HA 0.157 4.687 4.527 0.004 0.000 0.298 406 F C 1.608 177.354 175.800 -0.091 0.000 1.111 406 F CA -0.183 57.756 58.000 -0.102 0.000 1.445 406 F CB -0.081 38.867 39.000 -0.086 0.000 1.081 406 F HN 0.273 nan 8.300 nan 0.000 0.558 407 Q N 2.261 122.095 119.800 0.057 0.000 2.286 407 Q HA 0.160 4.503 4.340 0.004 0.000 0.267 407 Q C -2.438 173.562 176.000 0.000 0.000 1.028 407 Q CA -2.054 53.754 55.803 0.009 0.000 0.901 407 Q CB 0.602 29.314 28.738 -0.044 0.000 1.183 407 Q HN -0.109 nan 8.270 nan 0.000 0.392 408 P HA -0.073 nan 4.420 nan 0.000 0.262 408 P C -0.683 176.613 177.300 -0.007 0.000 1.182 408 P CA 0.570 63.670 63.100 0.001 0.000 0.761 408 P CB 0.558 32.257 31.700 -0.001 0.000 0.795 409 E N -0.746 119.451 120.200 -0.005 0.000 3.927 409 E HA -0.260 4.092 4.350 0.004 0.000 0.330 409 E C 1.131 177.722 176.600 -0.015 0.000 0.751 409 E CA 0.740 57.136 56.400 -0.006 0.000 1.254 409 E CB -2.237 27.460 29.700 -0.005 0.000 1.643 409 E HN 0.596 nan 8.360 nan 0.000 0.430 410 C N 1.209 120.492 119.300 -0.028 0.000 2.425 410 C HA -0.157 4.305 4.460 0.004 0.000 0.277 410 C C 3.045 178.015 174.990 -0.034 0.000 1.280 410 C CA 1.860 60.848 59.018 -0.050 0.000 1.744 410 C CB -1.150 26.532 27.740 -0.098 0.000 1.989 410 C HN 0.706 nan 8.230 nan 0.000 0.491 411 S N 0.953 116.643 115.700 -0.017 0.000 2.387 411 S HA -0.250 4.222 4.470 0.004 0.000 0.230 411 S C 1.768 176.374 174.600 0.011 0.000 1.035 411 S CA 2.172 60.376 58.200 0.007 0.000 1.014 411 S CB -0.739 62.470 63.200 0.017 0.000 0.836 411 S HN 0.722 nan 8.310 nan 0.000 0.466 412 M N 1.026 120.629 119.600 0.006 0.000 2.296 412 M HA 0.021 4.503 4.480 0.004 0.000 0.265 412 M C 2.064 178.369 176.300 0.007 0.000 1.064 412 M CA 1.299 56.604 55.300 0.008 0.000 1.109 412 M CB -0.453 32.151 32.600 0.007 0.000 1.396 412 M HN 0.301 nan 8.290 nan 0.000 0.430 413 K N 0.140 120.540 120.400 0.001 0.000 2.418 413 K HA 0.173 4.495 4.320 0.004 0.000 0.195 413 K C 0.843 177.443 176.600 -0.000 0.000 1.035 413 K CA 0.291 56.577 56.287 -0.001 0.000 1.003 413 K CB 0.233 32.726 32.500 -0.012 0.000 0.793 413 K HN 0.295 nan 8.250 nan 0.000 0.494 414 L N -0.253 120.977 121.223 0.012 0.000 2.935 414 L HA 0.307 4.649 4.340 0.004 0.000 0.214 414 L C 0.703 177.586 176.870 0.022 0.000 1.574 414 L CA -0.757 54.104 54.840 0.034 0.000 1.628 414 L CB 0.819 42.931 42.059 0.088 0.000 2.455 414 L HN 0.012 nan 8.230 nan 0.000 0.578 415 T N -4.937 109.637 114.554 0.034 0.000 2.864 415 T HA 0.386 4.738 4.350 0.004 0.000 0.299 415 T C -2.475 172.239 174.700 0.023 0.000 1.166 415 T CA -1.637 60.471 62.100 0.013 0.000 1.007 415 T CB 1.843 70.701 68.868 -0.016 0.000 1.219 415 T HN 0.120 nan 8.240 nan 0.000 0.506 416 P HA -0.043 nan 4.420 nan 0.000 0.215 416 P C 1.660 178.954 177.300 -0.011 0.000 1.153 416 P CA 0.368 63.471 63.100 0.006 0.000 0.853 416 P CB 0.028 31.728 31.700 0.000 0.000 0.788 417 L N -0.708 120.498 121.223 -0.028 0.000 2.056 417 L HA -0.107 4.235 4.340 0.004 0.000 0.207 417 L C 2.160 178.973 176.870 -0.094 0.000 1.078 417 L CA 1.780 56.580 54.840 -0.066 0.000 0.749 417 L CB -1.152 40.864 42.059 -0.072 0.000 0.901 417 L HN -0.192 nan 8.230 nan 0.000 0.433 418 V N -0.390 119.507 119.914 -0.029 0.000 2.343 418 V HA -0.300 3.822 4.120 0.004 0.000 0.247 418 V C 2.582 178.720 176.094 0.074 0.000 1.051 418 V CA 1.953 64.282 62.300 0.048 0.000 1.036 418 V CB -0.491 31.436 31.823 0.172 0.000 0.654 418 V HN 0.429 nan 8.190 nan 0.000 0.451 419 L N -0.246 121.036 121.223 0.099 0.000 2.042 419 L HA -0.223 4.119 4.340 0.004 0.000 0.210 419 L C 2.641 179.535 176.870 0.039 0.000 1.076 419 L CA 2.095 57.019 54.840 0.139 0.000 0.749 419 L CB -0.540 41.582 42.059 0.104 0.000 0.893 419 L HN 0.441 nan 8.230 nan 0.000 0.432 420 E N 0.077 120.255 120.200 -0.037 0.000 2.028 420 E HA -0.174 4.178 4.350 0.004 0.000 0.190 420 E C 2.259 178.757 176.600 -0.171 0.000 0.984 420 E CA 1.401 57.755 56.400 -0.077 0.000 0.800 420 E CB 0.137 29.791 29.700 -0.076 0.000 0.758 420 E HN 0.246 nan 8.360 nan 0.000 0.448 421 V N 0.410 120.133 119.914 -0.319 0.000 2.332 421 V HA -0.242 3.880 4.120 0.004 0.000 0.248 421 V C 1.853 177.548 176.094 -0.664 0.000 1.055 421 V CA 1.825 63.785 62.300 -0.567 0.000 1.038 421 V CB -0.496 30.791 31.823 -0.892 0.000 0.651 421 V HN 0.288 nan 8.190 nan 0.000 0.450 422 F N -0.162 119.618 119.950 -0.284 0.000 2.695 422 F HA 0.421 4.950 4.527 0.003 0.000 0.303 422 F C 1.637 177.229 175.800 -0.347 0.000 1.091 422 F CA 0.094 57.792 58.000 -0.502 0.000 1.300 422 F CB -0.261 38.029 39.000 -1.183 0.000 1.071 422 F HN 0.177 nan 8.300 nan 0.000 0.578 423 G N 0.000 108.795 108.800 -0.008 0.000 5.446 423 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 423 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 423 G CA 0.000 45.168 45.100 0.113 0.000 0.502 423 G HN 0.000 nan 8.290 nan 0.000 0.925