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 1mu9_1_A DATA FIRST_RESID 162 DATA SEQUENCE NPFQFYLTRV SGVKPKYNSG ALHIKDILSP LFGTLVSSAQ FNYCFDVDWL DATA SEQUENCE VKQYPPEFRK KPILLVHGDK REAKAHLHAQ AKPYENISLC QAKLDIAFGT DATA SEQUENCE HHTKMMLLLY EEGLRVVIHT SNLIHADWHQ KTQGIWLSPL YPRIADGTHK DATA SEQUENCE SGESPTHFKA NLISYLTAYN APSLKEWIDV IHKHDLSETN VYLIGSTPGR DATA SEQUENCE FQGSQKDNWG HFRLKKLLKD HASSMXXXXS WPVVGQFSSV GSLGADESKW DATA SEQUENCE LCSEFKESML TLGXXXXXXX XXXVPLYLIY PSVENVRTSL EGYPAGGSLP DATA SEQUENCE YSIQTAEKQN WLHSYFHKWS AETSGRSNAM PHIKTYMRPS PDFSKIAWFL DATA SEQUENCE VTSANLSKAA WGALEKNGTQ LMIRSYELGV LFLPSALGLD SFKVKQKFXX DATA SEQUENCE XXXXXXATFP VPYDLPPELY GSKDRPWIWN IPYVKAPDTH GNMWVPS 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 162 N HA 0.000 nan 4.740 nan 0.000 0.220 162 N C 0.000 175.394 175.510 -0.193 0.000 1.280 162 N CA 0.000 52.960 53.050 -0.150 0.000 0.885 162 N CB 0.000 38.407 38.487 -0.134 0.000 1.341 163 P HA 0.103 nan 4.420 nan 0.000 0.225 163 P C 0.698 177.800 177.300 -0.329 0.000 1.156 163 P CA 0.819 63.669 63.100 -0.417 0.000 0.787 163 P CB 0.044 31.337 31.700 -0.678 0.000 0.802 164 F N -0.085 119.858 119.950 -0.011 0.000 2.317 164 F HA 0.101 4.628 4.527 -0.001 0.000 0.293 164 F C 1.314 177.299 175.800 0.309 0.000 1.085 164 F CA 0.324 58.370 58.000 0.077 0.000 1.390 164 F CB -1.140 37.603 39.000 -0.429 0.000 1.077 164 F HN -0.187 nan 8.300 nan 0.000 0.517 165 Q N -0.267 119.647 119.800 0.190 0.000 2.434 165 Q HA -0.265 4.075 4.340 -0.001 0.000 0.299 165 Q C -0.533 175.615 176.000 0.247 0.000 1.286 165 Q CA 0.721 56.608 55.803 0.140 0.000 0.872 165 Q CB -2.424 26.433 28.738 0.198 0.000 1.193 165 Q HN 0.525 nan 8.270 nan 0.000 0.466 166 F N 0.545 120.386 119.950 -0.183 0.000 2.404 166 F HA 0.526 5.052 4.527 -0.001 0.000 0.354 166 F C -0.468 175.142 175.800 -0.316 0.000 1.122 166 F CA -0.773 57.216 58.000 -0.017 0.000 1.080 166 F CB 0.761 39.634 39.000 -0.211 0.000 1.131 166 F HN -0.027 nan 8.300 nan 0.000 0.471 167 Y N 5.236 125.298 120.300 -0.396 0.000 2.576 167 Y HA 0.588 5.137 4.550 -0.001 0.000 0.346 167 Y C -0.754 174.930 175.900 -0.359 0.000 1.018 167 Y CA -1.129 56.795 58.100 -0.294 0.000 1.050 167 Y CB 1.738 40.167 38.460 -0.051 0.000 1.280 167 Y HN 0.384 nan 8.280 nan 0.000 0.474 168 L N 1.388 122.610 121.223 -0.000 0.000 2.352 168 L HA 0.585 4.925 4.340 -0.001 0.000 0.269 168 L C 0.257 177.161 176.870 0.057 0.000 1.034 168 L CA -1.062 53.760 54.840 -0.031 0.000 0.806 168 L CB 1.732 43.742 42.059 -0.082 0.000 1.244 168 L HN 0.752 nan 8.230 nan 0.000 0.447 169 T N -1.201 113.366 114.554 0.021 0.000 2.813 169 T HA 0.286 4.635 4.350 -0.001 0.000 0.297 169 T C 0.299 175.066 174.700 0.112 0.000 1.036 169 T CA -0.869 61.280 62.100 0.083 0.000 1.044 169 T CB 0.580 69.442 68.868 -0.010 0.000 0.993 169 T HN 0.406 nan 8.240 nan 0.000 0.535 170 R N 0.577 121.193 120.500 0.195 0.000 2.543 170 R HA 0.401 4.740 4.340 -0.001 0.000 0.277 170 R C -0.815 175.543 176.300 0.097 0.000 1.074 170 R CA -0.463 55.724 56.100 0.145 0.000 1.076 170 R CB 0.572 30.964 30.300 0.153 0.000 0.993 170 R HN 0.444 nan 8.270 nan 0.000 0.459 171 V N 2.661 122.596 119.914 0.035 0.000 2.378 171 V HA 0.099 4.219 4.120 -0.001 0.000 0.288 171 V C -0.001 176.057 176.094 -0.061 0.000 1.016 171 V CA -0.555 61.724 62.300 -0.035 0.000 0.840 171 V CB 1.840 33.636 31.823 -0.045 0.000 0.994 171 V HN 0.788 nan 8.190 nan 0.000 0.431 172 S N 3.415 119.024 115.700 -0.152 0.000 2.533 172 S HA 0.459 4.929 4.470 -0.001 0.000 0.282 172 S C 1.166 175.697 174.600 -0.116 0.000 1.304 172 S CA 0.560 58.680 58.200 -0.134 0.000 1.063 172 S CB 0.887 63.971 63.200 -0.194 0.000 0.881 172 S HN 1.577 nan 8.310 nan 0.000 0.493 173 G N 0.808 109.588 108.800 -0.033 0.000 2.141 173 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.231 173 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.231 173 G C 0.012 174.916 174.900 0.006 0.000 0.984 173 G CA -0.067 45.027 45.100 -0.010 0.000 0.660 173 G HN 1.392 nan 8.290 nan 0.000 0.525 174 V N -2.955 116.975 119.914 0.028 0.000 2.881 174 V HA 0.826 4.946 4.120 -0.001 0.000 0.316 174 V C 0.644 176.816 176.094 0.129 0.000 1.070 174 V CA -1.704 60.648 62.300 0.088 0.000 0.976 174 V CB 1.455 33.334 31.823 0.092 0.000 1.038 174 V HN 0.282 nan 8.190 nan 0.000 0.446 175 K N 3.333 123.846 120.400 0.190 0.000 2.524 175 K HA 0.133 4.452 4.320 -0.001 0.000 0.279 175 K C -1.490 175.131 176.600 0.035 0.000 0.993 175 K CA -0.317 56.023 56.287 0.088 0.000 1.030 175 K CB 0.471 32.988 32.500 0.029 0.000 0.891 175 K HN 0.618 nan 8.250 nan 0.000 0.488 176 P HA -0.295 nan 4.420 nan 0.000 0.217 176 P C 0.650 177.913 177.300 -0.063 0.000 1.148 176 P CA 1.668 64.756 63.100 -0.020 0.000 0.834 176 P CB 0.085 31.768 31.700 -0.028 0.000 0.783 177 K N -1.118 119.170 120.400 -0.187 0.000 2.211 177 K HA -0.145 4.174 4.320 -0.001 0.000 0.203 177 K C 1.563 178.024 176.600 -0.231 0.000 1.050 177 K CA 1.210 57.339 56.287 -0.262 0.000 0.945 177 K CB -0.864 31.389 32.500 -0.412 0.000 0.732 177 K HN 0.109 nan 8.250 nan 0.000 0.451 178 Y N 1.240 121.552 120.300 0.020 0.000 2.544 178 Y HA 0.105 4.655 4.550 -0.001 0.000 0.286 178 Y C 1.151 177.072 175.900 0.035 0.000 1.141 178 Y CA 0.183 58.297 58.100 0.024 0.000 1.299 178 Y CB 0.046 38.506 38.460 0.000 0.000 1.030 178 Y HN 0.190 nan 8.280 nan 0.000 0.543 179 N N -1.235 117.552 118.700 0.146 0.000 2.184 179 N HA -0.009 4.731 4.740 -0.001 0.000 0.206 179 N C 1.682 177.248 175.510 0.095 0.000 1.151 179 N CA 0.718 53.837 53.050 0.115 0.000 0.878 179 N CB 0.140 38.678 38.487 0.085 0.000 1.014 179 N HN 0.272 nan 8.380 nan 0.000 0.512 180 S N -0.423 115.322 115.700 0.075 0.000 2.356 180 S HA -0.068 4.401 4.470 -0.001 0.000 0.223 180 S C 1.745 176.396 174.600 0.085 0.000 1.032 180 S CA 1.263 59.496 58.200 0.056 0.000 1.005 180 S CB -0.703 62.511 63.200 0.023 0.000 0.867 180 S HN 0.226 nan 8.310 nan 0.000 0.449 181 G N 0.867 109.739 108.800 0.119 0.000 3.448 181 G HA2 0.620 4.579 3.960 -0.001 0.000 0.261 181 G HA3 0.620 4.579 3.960 -0.001 0.000 0.261 181 G C 0.067 175.110 174.900 0.239 0.000 1.173 181 G CA 0.107 45.305 45.100 0.164 0.000 0.835 181 G HN 0.792 nan 8.290 nan 0.000 0.534 182 A N -0.025 122.907 122.820 0.187 0.000 2.281 182 A HA 0.883 5.203 4.320 -0.001 0.000 0.329 182 A C -0.685 176.981 177.584 0.136 0.000 1.122 182 A CA -0.550 51.598 52.037 0.184 0.000 0.850 182 A CB 1.212 20.301 19.000 0.149 0.000 1.207 182 A HN 0.235 nan 8.150 nan 0.000 0.495 183 L N 0.651 121.950 121.223 0.126 0.000 2.362 183 L HA 0.433 4.773 4.340 -0.001 0.000 0.271 183 L C -0.418 176.579 176.870 0.212 0.000 1.002 183 L CA -0.747 54.147 54.840 0.090 0.000 0.818 183 L CB 2.027 44.065 42.059 -0.034 0.000 1.298 183 L HN 0.931 nan 8.230 nan 0.000 0.420 184 H N 1.159 120.272 119.070 0.071 0.000 2.496 184 H HA 0.291 4.847 4.556 -0.001 0.000 0.342 184 H C 0.685 175.970 175.328 -0.071 0.000 1.170 184 H CA -0.207 55.910 56.048 0.114 0.000 1.274 184 H CB 1.613 31.400 29.762 0.040 0.000 1.538 184 H HN 0.620 nan 8.280 nan 0.000 0.542 185 I N 1.994 121.945 120.570 -1.032 0.000 2.335 185 I HA -0.265 3.904 4.170 -0.001 0.000 0.251 185 I C 1.563 177.238 176.117 -0.736 0.000 1.129 185 I CA 1.461 62.075 61.300 -1.144 0.000 1.402 185 I CB -0.081 36.780 38.000 -1.899 0.000 1.069 185 I HN 0.619 nan 8.210 nan 0.000 0.424 186 K N 0.485 120.569 120.400 -0.527 0.000 2.097 186 K HA -0.179 4.141 4.320 -0.001 0.000 0.206 186 K C 1.666 178.105 176.600 -0.268 0.000 1.049 186 K CA 1.675 57.787 56.287 -0.292 0.000 0.933 186 K CB -0.196 32.273 32.500 -0.052 0.000 0.717 186 K HN 0.475 nan 8.250 nan 0.000 0.442 187 D N 1.043 121.310 120.400 -0.221 0.000 2.097 187 D HA -0.142 4.497 4.640 -0.001 0.000 0.195 187 D C 1.958 177.841 176.300 -0.695 0.000 0.989 187 D CA 1.076 54.919 54.000 -0.262 0.000 0.827 187 D CB -0.182 40.546 40.800 -0.120 0.000 0.966 187 D HN 0.197 nan 8.370 nan 0.000 0.456 188 I N 0.794 120.933 120.570 -0.718 0.000 2.264 188 I HA -0.221 3.948 4.170 -0.001 0.000 0.248 188 I C 2.004 177.595 176.117 -0.878 0.000 1.111 188 I CA 0.881 61.597 61.300 -0.974 0.000 1.382 188 I CB -0.085 37.596 38.000 -0.531 0.000 1.060 188 I HN -0.055 nan 8.210 nan 0.000 0.418 189 L N -0.065 120.806 121.223 -0.586 0.000 2.611 189 L HA 0.105 4.445 4.340 -0.001 0.000 0.229 189 L C 1.253 178.048 176.870 -0.126 0.000 1.137 189 L CA -0.310 54.310 54.840 -0.367 0.000 0.901 189 L CB -0.302 41.422 42.059 -0.558 0.000 1.098 189 L HN 0.147 nan 8.230 nan 0.000 0.456 190 S N 0.786 116.361 115.700 -0.208 0.000 2.573 190 S HA 0.116 4.586 4.470 -0.001 0.000 0.277 190 S C -1.364 173.361 174.600 0.207 0.000 1.346 190 S CA -0.930 57.266 58.200 -0.008 0.000 1.034 190 S CB 1.024 64.225 63.200 0.000 0.000 0.879 190 S HN -0.053 nan 8.310 nan 0.000 0.528 191 P HA -0.026 nan 4.420 nan 0.000 0.220 191 P C 1.280 178.685 177.300 0.174 0.000 1.148 191 P CA 0.957 64.213 63.100 0.260 0.000 0.803 191 P CB -0.047 31.668 31.700 0.025 0.000 0.782 192 L N -2.842 118.468 121.223 0.145 0.000 2.265 192 L HA -0.131 4.208 4.340 -0.001 0.000 0.215 192 L C 1.858 178.757 176.870 0.048 0.000 1.117 192 L CA 1.119 56.013 54.840 0.089 0.000 0.782 192 L CB -0.726 41.388 42.059 0.092 0.000 0.914 192 L HN -0.059 nan 8.230 nan 0.000 0.441 193 F N -0.214 119.659 119.950 -0.128 0.000 2.710 193 F HA 0.261 4.788 4.527 -0.001 0.000 0.298 193 F C 1.355 176.802 175.800 -0.588 0.000 1.137 193 F CA 0.408 58.257 58.000 -0.253 0.000 1.444 193 F CB 0.078 38.984 39.000 -0.156 0.000 1.111 193 F HN 0.052 nan 8.300 nan 0.000 0.580 194 G N -0.980 107.612 108.800 -0.348 0.000 2.347 194 G HA2 0.099 4.058 3.960 -0.001 0.000 0.321 194 G HA3 0.099 4.058 3.960 -0.001 0.000 0.321 194 G C -1.030 173.777 174.900 -0.155 0.000 1.412 194 G CA -1.136 43.600 45.100 -0.607 0.000 0.990 194 G HN -0.217 nan 8.290 nan 0.000 0.637 195 T N 1.577 116.139 114.554 0.013 0.000 2.875 195 T HA 0.422 4.772 4.350 -0.001 0.000 0.307 195 T C 0.554 175.262 174.700 0.014 0.000 1.013 195 T CA -0.154 62.005 62.100 0.099 0.000 0.970 195 T CB 0.794 69.735 68.868 0.122 0.000 0.986 195 T HN 0.700 nan 8.240 nan 0.000 0.536 196 L N 4.906 125.804 121.223 -0.542 0.000 2.490 196 L HA 0.147 4.486 4.340 -0.001 0.000 0.274 196 L C 0.902 177.578 176.870 -0.324 0.000 1.201 196 L CA 0.726 55.273 54.840 -0.489 0.000 0.869 196 L CB 0.622 42.159 42.059 -0.871 0.000 1.123 196 L HN 0.450 nan 8.230 nan 0.000 0.484 197 V N 2.496 122.315 119.914 -0.158 0.000 3.219 197 V HA 0.336 4.456 4.120 -0.001 0.000 0.240 197 V C 0.507 176.574 176.094 -0.046 0.000 1.222 197 V CA 0.892 63.148 62.300 -0.074 0.000 1.181 197 V CB 0.789 32.593 31.823 -0.031 0.000 0.941 197 V HN 0.844 nan 8.190 nan 0.000 0.471 198 S N -0.886 114.804 115.700 -0.016 0.000 2.578 198 S HA 0.628 5.097 4.470 -0.001 0.000 0.272 198 S C -1.243 173.509 174.600 0.253 0.000 1.145 198 S CA 0.203 58.462 58.200 0.099 0.000 0.835 198 S CB 1.993 65.243 63.200 0.082 0.000 1.104 198 S HN 0.611 nan 8.310 nan 0.000 0.458 199 S N 1.204 117.094 115.700 0.318 0.000 2.570 199 S HA 0.898 5.367 4.470 -0.001 0.000 0.270 199 S C -1.051 173.573 174.600 0.041 0.000 1.149 199 S CA -0.408 57.904 58.200 0.186 0.000 0.837 199 S CB 1.352 64.643 63.200 0.152 0.000 1.124 199 S HN 1.578 nan 8.310 nan 0.000 0.465 200 A N 1.516 124.134 122.820 -0.337 0.000 2.356 200 A HA 0.792 5.112 4.320 -0.001 0.000 0.310 200 A C -0.969 176.585 177.584 -0.049 0.000 1.075 200 A CA -0.680 51.145 52.037 -0.353 0.000 0.746 200 A CB 1.475 19.942 19.000 -0.889 0.000 1.221 200 A HN 0.669 nan 8.150 nan 0.000 0.443 201 Q N 2.060 121.885 119.800 0.041 0.000 2.401 201 Q HA 0.367 4.706 4.340 -0.001 0.000 0.260 201 Q C -1.639 174.568 176.000 0.345 0.000 1.034 201 Q CA 0.017 55.985 55.803 0.276 0.000 0.737 201 Q CB 1.316 30.268 28.738 0.357 0.000 1.227 201 Q HN 0.617 nan 8.270 nan 0.000 0.488 202 F N 2.055 122.159 119.950 0.255 0.000 2.420 202 F HA 0.429 4.955 4.527 -0.001 0.000 0.352 202 F C 0.986 177.004 175.800 0.364 0.000 1.108 202 F CA -0.050 58.169 58.000 0.365 0.000 1.162 202 F CB 0.830 40.026 39.000 0.325 0.000 1.118 202 F HN 0.398 nan 8.300 nan 0.000 0.510 203 N N 1.177 120.240 118.700 0.604 0.000 3.387 203 N HA 0.067 4.807 4.740 -0.001 0.000 0.294 203 N C -0.641 175.098 175.510 0.383 0.000 1.519 203 N CA -0.363 52.812 53.050 0.209 0.000 0.875 203 N CB 0.757 39.040 38.487 -0.339 0.000 1.657 203 N HN 0.439 nan 8.380 nan 0.000 0.527 204 Y N 0.609 120.915 120.300 0.011 0.000 2.439 204 Y HA 0.481 5.030 4.550 -0.001 0.000 0.281 204 Y C 0.365 176.345 175.900 0.134 0.000 1.145 204 Y CA 0.637 58.852 58.100 0.192 0.000 1.252 204 Y CB -0.135 38.442 38.460 0.195 0.000 1.271 204 Y HN 0.477 nan 8.280 nan 0.000 0.516 205 C N 2.088 121.273 119.300 -0.192 0.000 2.376 205 C HA 0.585 5.045 4.460 -0.001 0.000 0.335 205 C C -1.024 173.803 174.990 -0.272 0.000 1.229 205 C CA -0.688 58.206 59.018 -0.207 0.000 1.867 205 C CB -0.528 27.118 27.740 -0.155 0.000 2.319 205 C HN 0.290 nan 8.230 nan 0.000 0.515 206 F N 1.433 121.395 119.950 0.021 0.000 2.565 206 F HA 0.419 4.946 4.527 -0.001 0.000 0.313 206 F C -0.013 175.816 175.800 0.048 0.000 1.091 206 F CA -0.535 57.502 58.000 0.061 0.000 0.915 206 F CB 1.287 40.299 39.000 0.020 0.000 1.208 206 F HN 0.441 nan 8.300 nan 0.000 0.453 207 D N 2.468 123.035 120.400 0.279 0.000 2.446 207 D HA 0.291 4.931 4.640 -0.001 0.000 0.251 207 D C 0.599 177.068 176.300 0.283 0.000 1.137 207 D CA -0.202 53.935 54.000 0.229 0.000 0.890 207 D CB 1.549 42.452 40.800 0.172 0.000 1.071 207 D HN 0.273 nan 8.370 nan 0.000 0.528 208 V N 3.279 123.292 119.914 0.165 0.000 2.295 208 V HA -0.203 3.916 4.120 -0.001 0.000 0.246 208 V C 1.781 177.856 176.094 -0.031 0.000 1.049 208 V CA 1.572 63.899 62.300 0.045 0.000 1.024 208 V CB -0.266 31.531 31.823 -0.044 0.000 0.648 208 V HN 0.508 nan 8.190 nan 0.000 0.447 209 D N -1.130 119.333 120.400 0.106 0.000 2.104 209 D HA -0.234 4.406 4.640 -0.001 0.000 0.194 209 D C 1.728 178.101 176.300 0.121 0.000 0.994 209 D CA 1.657 55.746 54.000 0.148 0.000 0.830 209 D CB -0.317 40.618 40.800 0.224 0.000 0.959 209 D HN 0.670 nan 8.370 nan 0.000 0.452 210 W N 1.410 122.722 121.300 0.020 0.000 2.355 210 W HA -0.184 4.476 4.660 -0.001 0.000 0.309 210 W C 2.127 178.640 176.519 -0.010 0.000 1.206 210 W CA 0.959 58.317 57.345 0.022 0.000 1.284 210 W CB -0.521 28.971 29.460 0.053 0.000 1.145 210 W HN -0.025 nan 8.180 nan 0.000 0.502 211 L N 0.726 122.055 121.223 0.178 0.000 2.013 211 L HA -0.216 4.124 4.340 -0.001 0.000 0.212 211 L C 2.265 179.039 176.870 -0.160 0.000 1.073 211 L CA 2.325 57.141 54.840 -0.041 0.000 0.753 211 L CB -1.412 40.762 42.059 0.191 0.000 0.890 211 L HN 0.001 nan 8.230 nan 0.000 0.432 212 V N -0.547 119.253 119.914 -0.190 0.000 2.392 212 V HA -0.281 3.839 4.120 -0.001 0.000 0.249 212 V C 2.532 178.557 176.094 -0.114 0.000 1.059 212 V CA 1.874 64.042 62.300 -0.220 0.000 1.051 212 V CB -0.802 30.727 31.823 -0.492 0.000 0.658 212 V HN 0.381 nan 8.190 nan 0.000 0.455 213 K N -0.096 120.192 120.400 -0.186 0.000 2.365 213 K HA -0.032 4.288 4.320 -0.001 0.000 0.199 213 K C 2.085 178.520 176.600 -0.275 0.000 1.045 213 K CA 0.544 56.722 56.287 -0.181 0.000 0.962 213 K CB -0.298 32.115 32.500 -0.145 0.000 0.759 213 K HN 0.412 nan 8.250 nan 0.000 0.469 214 Q N -0.669 118.861 119.800 -0.450 0.000 2.297 214 Q HA -0.015 4.325 4.340 -0.001 0.000 0.204 214 Q C 0.077 175.865 176.000 -0.354 0.000 0.962 214 Q CA 0.708 56.184 55.803 -0.546 0.000 0.879 214 Q CB -0.228 27.948 28.738 -0.937 0.000 0.947 214 Q HN 0.317 nan 8.270 nan 0.000 0.462 215 Y N 1.375 121.516 120.300 -0.265 0.000 2.336 215 Y HA 0.144 4.693 4.550 -0.001 0.000 0.331 215 Y C -1.725 174.104 175.900 -0.118 0.000 1.211 215 Y CA -2.285 55.738 58.100 -0.129 0.000 1.346 215 Y CB 0.010 38.436 38.460 -0.057 0.000 1.271 215 Y HN -0.018 nan 8.280 nan 0.000 0.538 216 P HA 0.078 nan 4.420 nan 0.000 0.271 216 P C -2.126 175.110 177.300 -0.106 0.000 1.218 216 P CA -1.251 61.770 63.100 -0.132 0.000 0.780 216 P CB 0.575 32.072 31.700 -0.338 0.000 0.901 217 P HA -0.271 nan 4.420 nan 0.000 0.217 217 P C 1.432 178.694 177.300 -0.063 0.000 1.158 217 P CA 1.783 64.843 63.100 -0.066 0.000 0.887 217 P CB -0.300 31.356 31.700 -0.072 0.000 0.792 218 E N -1.169 118.931 120.200 -0.167 0.000 2.204 218 E HA -0.167 4.183 4.350 -0.001 0.000 0.195 218 E C 1.214 177.885 176.600 0.118 0.000 0.990 218 E CA 1.325 57.656 56.400 -0.115 0.000 0.821 218 E CB -1.030 28.525 29.700 -0.242 0.000 0.750 218 E HN 0.277 nan 8.360 nan 0.000 0.477 219 F N 0.854 120.839 119.950 0.059 0.000 2.695 219 F HA 0.340 4.867 4.527 -0.001 0.000 0.303 219 F C 1.991 177.802 175.800 0.019 0.000 1.091 219 F CA -0.691 57.355 58.000 0.078 0.000 1.300 219 F CB -0.151 38.949 39.000 0.167 0.000 1.071 219 F HN -0.092 nan 8.300 nan 0.000 0.578 220 R N 0.520 121.113 120.500 0.156 0.000 2.293 220 R HA -0.069 4.271 4.340 -0.001 0.000 0.219 220 R C 1.358 177.640 176.300 -0.030 0.000 1.091 220 R CA 0.833 56.941 56.100 0.015 0.000 1.004 220 R CB -0.101 30.212 30.300 0.021 0.000 0.865 220 R HN 0.252 nan 8.270 nan 0.000 0.469 221 K N 0.080 120.495 120.400 0.025 0.000 2.358 221 K HA 0.102 4.421 4.320 -0.001 0.000 0.197 221 K C 0.043 176.641 176.600 -0.003 0.000 1.025 221 K CA -0.062 56.232 56.287 0.012 0.000 1.104 221 K CB 0.549 33.069 32.500 0.033 0.000 0.855 221 K HN -0.081 nan 8.250 nan 0.000 0.531 222 K N 1.957 122.355 120.400 -0.003 0.000 2.319 222 K HA 0.141 4.461 4.320 -0.001 0.000 0.265 222 K C -2.569 173.996 176.600 -0.059 0.000 1.000 222 K CA -1.998 54.279 56.287 -0.017 0.000 0.943 222 K CB -0.219 32.273 32.500 -0.012 0.000 0.950 222 K HN -0.127 nan 8.250 nan 0.000 0.485 223 P HA 0.142 nan 4.420 nan 0.000 0.266 223 P C -0.431 176.858 177.300 -0.018 0.000 1.195 223 P CA 0.339 63.428 63.100 -0.018 0.000 0.768 223 P CB 0.394 32.101 31.700 0.011 0.000 0.838 224 I N 2.678 123.222 120.570 -0.044 0.000 2.534 224 I HA 0.301 4.471 4.170 -0.001 0.000 0.288 224 I C -0.768 175.331 176.117 -0.030 0.000 1.077 224 I CA -1.004 60.265 61.300 -0.051 0.000 1.051 224 I CB 2.038 39.928 38.000 -0.182 0.000 1.234 224 I HN 0.127 nan 8.210 nan 0.000 0.425 225 L N 7.660 128.883 121.223 -0.001 0.000 2.287 225 L HA 0.549 4.889 4.340 -0.001 0.000 0.287 225 L C -1.114 175.661 176.870 -0.159 0.000 1.022 225 L CA -0.126 54.675 54.840 -0.065 0.000 0.814 225 L CB 1.079 43.136 42.059 -0.003 0.000 1.217 225 L HN 0.436 nan 8.230 nan 0.000 0.420 226 L N 6.323 127.418 121.223 -0.213 0.000 2.264 226 L HA 0.493 4.833 4.340 -0.001 0.000 0.289 226 L C -0.659 176.039 176.870 -0.287 0.000 1.044 226 L CA -0.822 53.842 54.840 -0.293 0.000 0.807 226 L CB 1.491 43.194 42.059 -0.593 0.000 1.192 226 L HN 0.332 nan 8.230 nan 0.000 0.425 227 V N 3.214 122.950 119.914 -0.296 0.000 2.370 227 V HA 0.404 4.523 4.120 -0.001 0.000 0.283 227 V C -0.295 175.668 176.094 -0.218 0.000 1.023 227 V CA -0.541 61.485 62.300 -0.456 0.000 0.857 227 V CB 0.885 32.094 31.823 -1.024 0.000 0.985 227 V HN 0.912 nan 8.190 nan 0.000 0.443 228 H N 1.650 120.508 119.070 -0.353 0.000 2.943 228 H HA 0.801 5.356 4.556 -0.001 0.000 0.323 228 H C 0.437 175.681 175.328 -0.139 0.000 1.296 228 H CA -0.349 55.634 56.048 -0.108 0.000 1.155 228 H CB 1.979 31.762 29.762 0.035 0.000 1.882 228 H HN 0.473 nan 8.280 nan 0.000 0.553 229 G N -0.504 108.411 108.800 0.191 0.000 3.519 229 G HA2 0.111 4.071 3.960 -0.001 0.000 0.269 229 G HA3 0.111 4.071 3.960 -0.001 0.000 0.269 229 G C -0.713 174.356 174.900 0.282 0.000 1.028 229 G CA -0.285 44.925 45.100 0.184 0.000 0.809 229 G HN 0.586 nan 8.290 nan 0.000 0.521 230 D N 1.443 122.148 120.400 0.508 0.000 2.443 230 D HA 0.263 4.902 4.640 -0.001 0.000 0.239 230 D C 0.386 176.846 176.300 0.267 0.000 1.136 230 D CA 0.855 55.081 54.000 0.377 0.000 0.879 230 D CB 1.227 42.205 40.800 0.296 0.000 1.195 230 D HN 0.160 nan 8.370 nan 0.000 0.443 231 K N 1.702 122.214 120.400 0.186 0.000 2.444 231 K HA 0.492 4.812 4.320 -0.001 0.000 0.252 231 K C 0.593 177.255 176.600 0.104 0.000 0.993 231 K CA -0.785 55.580 56.287 0.129 0.000 0.847 231 K CB 2.799 35.354 32.500 0.092 0.000 1.340 231 K HN 0.330 nan 8.250 nan 0.000 0.446 232 R N 0.581 121.127 120.500 0.075 0.000 3.883 232 R HA -0.294 4.045 4.340 -0.001 0.000 0.407 232 R C 1.417 177.756 176.300 0.065 0.000 0.242 232 R CA 2.220 58.354 56.100 0.056 0.000 1.306 232 R CB -1.156 29.171 30.300 0.045 0.000 0.973 232 R HN 0.868 nan 8.270 nan 0.000 0.574 233 E N 1.118 121.355 120.200 0.062 0.000 2.208 233 E HA -0.040 4.309 4.350 -0.001 0.000 0.193 233 E C 1.907 178.566 176.600 0.098 0.000 0.988 233 E CA 1.280 57.719 56.400 0.065 0.000 0.828 233 E CB -0.136 29.590 29.700 0.043 0.000 0.763 233 E HN 0.569 nan 8.360 nan 0.000 0.478 234 A N 2.319 125.203 122.820 0.106 0.000 1.929 234 A HA -0.166 4.153 4.320 -0.001 0.000 0.216 234 A C 2.221 179.891 177.584 0.143 0.000 1.176 234 A CA 1.630 53.748 52.037 0.134 0.000 0.628 234 A CB -0.420 18.657 19.000 0.129 0.000 0.816 234 A HN 0.191 nan 8.150 nan 0.000 0.444 235 K N -0.042 120.443 120.400 0.142 0.000 2.009 235 K HA -0.111 4.209 4.320 -0.001 0.000 0.210 235 K C 2.127 178.826 176.600 0.165 0.000 1.049 235 K CA 1.447 57.834 56.287 0.166 0.000 0.929 235 K CB -0.402 32.219 32.500 0.202 0.000 0.714 235 K HN 0.318 nan 8.250 nan 0.000 0.440 236 A N 0.860 123.755 122.820 0.125 0.000 1.908 236 A HA -0.257 4.062 4.320 -0.001 0.000 0.218 236 A C 2.178 179.855 177.584 0.154 0.000 1.181 236 A CA 1.887 53.988 52.037 0.106 0.000 0.627 236 A CB -1.076 17.965 19.000 0.069 0.000 0.818 236 A HN 0.636 nan 8.150 nan 0.000 0.445 237 H N -1.119 117.980 119.070 0.048 0.000 2.353 237 H HA -0.115 4.440 4.556 -0.001 0.000 0.300 237 H C 2.050 177.390 175.328 0.020 0.000 1.090 237 H CA 1.630 57.700 56.048 0.037 0.000 1.327 237 H CB -0.011 29.770 29.762 0.032 0.000 1.383 237 H HN 0.378 nan 8.280 nan 0.000 0.508 238 L N 0.780 121.961 121.223 -0.070 0.000 2.046 238 L HA -0.194 4.146 4.340 -0.001 0.000 0.208 238 L C 2.420 179.156 176.870 -0.223 0.000 1.077 238 L CA 1.689 56.383 54.840 -0.244 0.000 0.747 238 L CB -0.950 40.882 42.059 -0.378 0.000 0.896 238 L HN 0.357 nan 8.230 nan 0.000 0.432 239 H N -0.864 118.115 119.070 -0.152 0.000 2.387 239 H HA -0.096 4.459 4.556 -0.001 0.000 0.299 239 H C 2.061 177.342 175.328 -0.078 0.000 1.090 239 H CA 1.370 57.359 56.048 -0.098 0.000 1.332 239 H CB 0.042 29.776 29.762 -0.046 0.000 1.386 239 H HN 0.525 nan 8.280 nan 0.000 0.516 240 A N 1.088 123.931 122.820 0.039 0.000 1.902 240 A HA -0.190 4.129 4.320 -0.001 0.000 0.217 240 A C 2.353 179.904 177.584 -0.056 0.000 1.181 240 A CA 1.355 53.394 52.037 0.002 0.000 0.623 240 A CB -0.485 18.538 19.000 0.038 0.000 0.818 240 A HN 0.448 nan 8.150 nan 0.000 0.443 241 Q N -0.841 118.861 119.800 -0.163 0.000 2.135 241 Q HA -0.148 4.191 4.340 -0.001 0.000 0.204 241 Q C 2.310 178.330 176.000 0.035 0.000 0.981 241 Q CA 1.504 57.244 55.803 -0.104 0.000 0.856 241 Q CB -0.316 28.312 28.738 -0.184 0.000 0.902 241 Q HN 0.703 nan 8.270 nan 0.000 0.425 242 A N 0.949 123.757 122.820 -0.021 0.000 2.021 242 A HA -0.099 4.221 4.320 -0.001 0.000 0.216 242 A C 1.922 179.561 177.584 0.091 0.000 1.163 242 A CA 0.739 52.807 52.037 0.050 0.000 0.676 242 A CB -0.242 18.682 19.000 -0.126 0.000 0.818 242 A HN 0.189 nan 8.150 nan 0.000 0.453 243 K N 0.243 120.657 120.400 0.024 0.000 2.127 243 K HA -0.210 4.109 4.320 -0.001 0.000 0.212 243 K C -0.968 175.604 176.600 -0.048 0.000 1.050 243 K CA 2.198 58.488 56.287 0.004 0.000 0.929 243 K CB -0.933 31.569 32.500 0.003 0.000 0.715 243 K HN 0.381 nan 8.250 nan 0.000 0.457 244 P HA -0.104 nan 4.420 nan 0.000 0.222 244 P C -0.533 176.521 177.300 -0.410 0.000 1.147 244 P CA 1.092 63.993 63.100 -0.332 0.000 0.790 244 P CB 0.075 31.438 31.700 -0.562 0.000 0.780 245 Y N -0.659 119.613 120.300 -0.047 0.000 2.700 245 Y HA 0.388 4.938 4.550 -0.001 0.000 0.333 245 Y C 1.907 177.773 175.900 -0.057 0.000 1.036 245 Y CA -0.338 57.728 58.100 -0.056 0.000 1.287 245 Y CB -0.540 37.876 38.460 -0.073 0.000 1.132 245 Y HN -0.117 nan 8.280 nan 0.000 0.510 246 E N 1.793 122.021 120.200 0.047 0.000 2.219 246 E HA -0.253 4.097 4.350 -0.001 0.000 0.198 246 E C 1.371 177.983 176.600 0.020 0.000 0.998 246 E CA 1.790 58.202 56.400 0.020 0.000 0.818 246 E CB -0.523 29.178 29.700 0.002 0.000 0.741 246 E HN 0.752 nan 8.360 nan 0.000 0.477 247 N N -0.145 118.571 118.700 0.026 0.000 2.461 247 N HA 0.073 4.813 4.740 -0.001 0.000 0.188 247 N C 0.349 175.844 175.510 -0.025 0.000 1.134 247 N CA 0.140 53.188 53.050 -0.003 0.000 0.878 247 N CB 0.118 38.596 38.487 -0.017 0.000 0.972 247 N HN 0.456 nan 8.380 nan 0.000 0.456 248 I N 1.219 121.778 120.570 -0.018 0.000 2.359 248 I HA 0.169 4.339 4.170 -0.001 0.000 0.294 248 I C -0.174 175.904 176.117 -0.065 0.000 0.987 248 I CA -0.447 60.816 61.300 -0.062 0.000 1.225 248 I CB 1.520 39.471 38.000 -0.081 0.000 1.366 248 I HN -0.066 nan 8.210 nan 0.000 0.466 249 S N 6.359 122.013 115.700 -0.077 0.000 2.607 249 S HA 0.768 5.238 4.470 -0.001 0.000 0.303 249 S C -0.706 173.813 174.600 -0.136 0.000 1.086 249 S CA -0.730 57.424 58.200 -0.078 0.000 0.995 249 S CB 2.236 65.418 63.200 -0.030 0.000 1.084 249 S HN 0.236 nan 8.310 nan 0.000 0.507 250 L N 1.013 122.150 121.223 -0.143 0.000 2.342 250 L HA 0.658 4.997 4.340 -0.001 0.000 0.271 250 L C -0.608 176.213 176.870 -0.083 0.000 1.008 250 L CA -0.408 54.341 54.840 -0.152 0.000 0.818 250 L CB 1.725 43.626 42.059 -0.263 0.000 1.296 250 L HN 0.883 nan 8.230 nan 0.000 0.427 251 C N 2.547 121.765 119.300 -0.138 0.000 2.383 251 C HA 0.417 4.876 4.460 -0.001 0.000 0.330 251 C C -0.348 174.397 174.990 -0.408 0.000 1.168 251 C CA -0.648 58.246 59.018 -0.205 0.000 1.374 251 C CB 0.699 28.288 27.740 -0.253 0.000 2.014 251 C HN 0.865 nan 8.230 nan 0.000 0.439 252 Q N 4.517 124.101 119.800 -0.359 0.000 2.337 252 Q HA 0.502 4.841 4.340 -0.001 0.000 0.255 252 Q C 0.212 176.036 176.000 -0.293 0.000 0.997 252 Q CA -0.066 55.408 55.803 -0.549 0.000 0.925 252 Q CB 1.278 29.864 28.738 -0.253 0.000 1.212 252 Q HN 0.961 nan 8.270 nan 0.000 0.436 253 A N 5.192 127.811 122.820 -0.335 0.000 2.488 253 A HA 0.114 4.433 4.320 -0.001 0.000 0.249 253 A C 0.041 177.622 177.584 -0.006 0.000 1.083 253 A CA -0.301 51.645 52.037 -0.152 0.000 0.768 253 A CB 0.117 18.861 19.000 -0.427 0.000 1.017 253 A HN 0.788 nan 8.150 nan 0.000 0.496 254 K N 2.542 122.993 120.400 0.085 0.000 2.401 254 K HA 0.314 4.634 4.320 -0.001 0.000 0.278 254 K C -1.149 175.552 176.600 0.169 0.000 1.018 254 K CA 0.115 56.459 56.287 0.095 0.000 0.981 254 K CB 0.443 32.983 32.500 0.067 0.000 0.933 254 K HN 0.530 nan 8.250 nan 0.000 0.477 255 L N 3.789 125.079 121.223 0.111 0.000 2.556 255 L HA 0.134 4.473 4.340 -0.001 0.000 0.243 255 L C -0.210 176.670 176.870 0.018 0.000 1.331 255 L CA -0.475 54.423 54.840 0.098 0.000 0.927 255 L CB 0.995 43.136 42.059 0.136 0.000 1.219 255 L HN 0.730 nan 8.230 nan 0.000 0.490 256 D N 1.246 121.637 120.400 -0.015 0.000 2.363 256 D HA 0.154 4.793 4.640 -0.001 0.000 0.226 256 D C 0.655 176.923 176.300 -0.052 0.000 1.020 256 D CA 0.874 54.852 54.000 -0.036 0.000 0.892 256 D CB 0.654 41.429 40.800 -0.041 0.000 0.900 256 D HN 0.340 nan 8.370 nan 0.000 0.531 257 I N 0.719 121.254 120.570 -0.057 0.000 2.493 257 I HA 0.335 4.504 4.170 -0.001 0.000 0.298 257 I C 0.363 176.458 176.117 -0.036 0.000 0.998 257 I CA -1.182 60.088 61.300 -0.050 0.000 1.137 257 I CB 1.857 39.819 38.000 -0.063 0.000 1.310 257 I HN -0.200 nan 8.210 nan 0.000 0.445 258 A N 4.490 127.294 122.820 -0.027 0.000 2.445 258 A HA 0.347 4.667 4.320 -0.001 0.000 0.242 258 A C 0.145 177.750 177.584 0.035 0.000 1.075 258 A CA 0.166 52.140 52.037 -0.105 0.000 0.777 258 A CB -0.397 18.548 19.000 -0.092 0.000 1.013 258 A HN 0.778 nan 8.150 nan 0.000 0.493 259 F N -0.810 119.149 119.950 0.015 0.000 3.006 259 F HA -0.210 4.317 4.527 -0.001 0.000 0.289 259 F C 1.270 177.069 175.800 -0.002 0.000 0.772 259 F CA 0.878 58.887 58.000 0.014 0.000 1.162 259 F CB -1.744 37.255 39.000 -0.002 0.000 1.382 259 F HN 0.900 nan 8.300 nan 0.000 0.406 260 G N 0.001 108.859 108.800 0.097 0.000 2.504 260 G HA2 0.582 4.541 3.960 -0.001 0.000 0.288 260 G HA3 0.582 4.541 3.960 -0.001 0.000 0.288 260 G C -0.067 174.896 174.900 0.105 0.000 1.182 260 G CA 0.278 45.416 45.100 0.064 0.000 0.894 260 G HN 0.470 nan 8.290 nan 0.000 0.521 261 T N -2.637 111.979 114.554 0.103 0.000 2.896 261 T HA 0.373 4.723 4.350 -0.001 0.000 0.297 261 T C -0.738 174.144 174.700 0.304 0.000 1.108 261 T CA -0.822 61.387 62.100 0.180 0.000 1.004 261 T CB 1.837 70.691 68.868 -0.023 0.000 1.159 261 T HN 0.614 nan 8.240 nan 0.000 0.499 262 H N 1.900 121.173 119.070 0.338 0.000 2.908 262 H HA 0.213 4.769 4.556 -0.001 0.000 0.269 262 H C 0.212 175.757 175.328 0.363 0.000 1.303 262 H CA 0.041 56.310 56.048 0.369 0.000 1.341 262 H CB 0.030 29.929 29.762 0.229 0.000 1.519 262 H HN 0.882 nan 8.280 nan 0.000 0.505 263 H N 3.438 122.452 119.070 -0.093 0.000 2.622 263 H HA 0.077 4.633 4.556 -0.000 0.000 0.269 263 H C -0.120 175.153 175.328 -0.093 0.000 0.977 263 H CA -0.009 55.970 56.048 -0.116 0.000 1.179 263 H CB 0.864 30.509 29.762 -0.195 0.000 1.458 263 H HN 0.455 nan 8.280 nan 0.000 0.531 264 T N 2.319 116.762 114.554 -0.185 0.000 2.934 264 T HA 0.011 4.360 4.350 -0.001 0.000 0.306 264 T C -0.112 174.558 174.700 -0.049 0.000 1.042 264 T CA 0.401 62.432 62.100 -0.115 0.000 1.145 264 T CB 0.437 69.306 68.868 0.002 0.000 0.982 264 T HN 0.207 nan 8.240 nan 0.000 0.544 265 K N 3.565 123.884 120.400 -0.134 0.000 2.425 265 K HA 0.627 4.946 4.320 -0.001 0.000 0.259 265 K C -0.452 176.079 176.600 -0.115 0.000 0.978 265 K CA -0.225 55.933 56.287 -0.214 0.000 0.883 265 K CB 1.535 33.642 32.500 -0.657 0.000 1.110 265 K HN 0.544 nan 8.250 nan 0.000 0.436 266 M N 3.218 122.926 119.600 0.180 0.000 2.465 266 M HA 0.495 4.975 4.480 -0.001 0.000 0.284 266 M C -1.899 174.610 176.300 0.348 0.000 1.212 266 M CA -0.561 54.879 55.300 0.234 0.000 0.910 266 M CB 1.782 34.331 32.600 -0.086 0.000 1.725 266 M HN 0.554 nan 8.290 nan 0.000 0.477 267 M N 5.236 125.003 119.600 0.278 0.000 2.311 267 M HA 0.524 5.003 4.480 -0.001 0.000 0.325 267 M C -1.545 174.788 176.300 0.056 0.000 1.061 267 M CA -0.677 54.727 55.300 0.174 0.000 0.957 267 M CB 1.884 34.543 32.600 0.099 0.000 1.646 267 M HN 0.574 nan 8.290 nan 0.000 0.434 268 L N 5.109 126.281 121.223 -0.085 0.000 2.298 268 L HA 0.597 4.936 4.340 -0.001 0.000 0.284 268 L C -1.116 175.612 176.870 -0.236 0.000 1.013 268 L CA -0.570 54.138 54.840 -0.220 0.000 0.824 268 L CB 1.156 42.886 42.059 -0.548 0.000 1.221 268 L HN 0.642 nan 8.230 nan 0.000 0.418 269 L N 5.092 126.247 121.223 -0.113 0.000 2.318 269 L HA 0.446 4.786 4.340 -0.001 0.000 0.277 269 L C -0.610 176.030 176.870 -0.384 0.000 1.008 269 L CA -0.509 54.176 54.840 -0.259 0.000 0.846 269 L CB 1.816 43.667 42.059 -0.346 0.000 1.220 269 L HN 0.409 nan 8.230 nan 0.000 0.423 270 L N 4.073 125.200 121.223 -0.161 0.000 2.275 270 L HA 0.524 4.864 4.340 -0.001 0.000 0.288 270 L C -0.962 175.716 176.870 -0.319 0.000 1.046 270 L CA 0.269 55.033 54.840 -0.126 0.000 0.805 270 L CB 0.361 42.461 42.059 0.069 0.000 1.193 270 L HN 0.251 nan 8.230 nan 0.000 0.426 271 Y N 2.169 122.509 120.300 0.067 0.000 2.650 271 Y HA 0.387 4.936 4.550 -0.001 0.000 0.331 271 Y C 1.286 177.215 175.900 0.048 0.000 1.082 271 Y CA -0.747 57.366 58.100 0.021 0.000 1.171 271 Y CB 0.988 39.463 38.460 0.025 0.000 1.326 271 Y HN 0.615 nan 8.280 nan 0.000 0.513 272 E N 0.173 120.505 120.200 0.220 0.000 2.110 272 E HA -0.194 4.156 4.350 -0.001 0.000 0.193 272 E C 0.671 177.360 176.600 0.148 0.000 0.988 272 E CA 1.733 58.217 56.400 0.139 0.000 0.804 272 E CB 0.108 29.867 29.700 0.098 0.000 0.745 272 E HN 0.678 nan 8.360 nan 0.000 0.458 273 E N -0.663 119.638 120.200 0.168 0.000 2.474 273 E HA 0.169 4.518 4.350 -0.001 0.000 0.194 273 E C 0.481 177.193 176.600 0.187 0.000 1.041 273 E CA 0.345 56.821 56.400 0.127 0.000 0.874 273 E CB 1.238 30.965 29.700 0.046 0.000 0.914 273 E HN 0.252 nan 8.360 nan 0.000 0.498 274 G N -0.187 108.791 108.800 0.296 0.000 2.373 274 G HA2 0.246 4.206 3.960 -0.001 0.000 0.250 274 G HA3 0.246 4.206 3.960 -0.001 0.000 0.250 274 G C -2.128 172.973 174.900 0.335 0.000 1.304 274 G CA -0.784 44.538 45.100 0.370 0.000 0.948 274 G HN 0.047 nan 8.290 nan 0.000 0.474 275 L N 0.084 121.453 121.223 0.243 0.000 2.401 275 L HA 0.943 5.283 4.340 -0.001 0.000 0.266 275 L C -0.214 176.782 176.870 0.210 0.000 0.991 275 L CA -0.719 54.181 54.840 0.100 0.000 0.818 275 L CB 2.123 44.025 42.059 -0.261 0.000 1.321 275 L HN 0.845 nan 8.230 nan 0.000 0.413 276 R N 3.287 123.887 120.500 0.166 0.000 2.621 276 R HA 0.836 5.176 4.340 -0.001 0.000 0.292 276 R C -1.881 174.492 176.300 0.121 0.000 0.969 276 R CA -0.673 55.491 56.100 0.107 0.000 0.887 276 R CB 2.058 32.489 30.300 0.218 0.000 1.180 276 R HN 0.562 nan 8.270 nan 0.000 0.450 277 V N 4.551 124.543 119.914 0.130 0.000 2.495 277 V HA 0.469 4.588 4.120 -0.001 0.000 0.298 277 V C -0.645 175.521 176.094 0.120 0.000 1.031 277 V CA -0.700 61.734 62.300 0.224 0.000 0.871 277 V CB 1.947 34.075 31.823 0.509 0.000 0.988 277 V HN 0.496 nan 8.190 nan 0.000 0.432 278 V N 6.252 126.275 119.914 0.183 0.000 2.487 278 V HA 0.557 4.677 4.120 -0.001 0.000 0.298 278 V C -0.429 175.911 176.094 0.410 0.000 1.028 278 V CA -0.407 62.022 62.300 0.215 0.000 0.860 278 V CB 1.815 33.714 31.823 0.126 0.000 0.991 278 V HN 0.684 nan 8.190 nan 0.000 0.427 279 I N 5.606 126.514 120.570 0.564 0.000 2.436 279 I HA 0.656 4.826 4.170 -0.001 0.000 0.289 279 I C -0.121 176.321 176.117 0.542 0.000 1.010 279 I CA -0.263 61.342 61.300 0.509 0.000 1.098 279 I CB 1.571 39.866 38.000 0.493 0.000 1.266 279 I HN 1.007 nan 8.210 nan 0.000 0.434 280 H N 1.518 120.745 119.070 0.262 0.000 3.161 280 H HA 0.544 5.099 4.556 -0.001 0.000 0.285 280 H C -0.029 175.389 175.328 0.151 0.000 1.588 280 H CA -0.288 55.900 56.048 0.233 0.000 1.218 280 H CB 1.301 31.177 29.762 0.190 0.000 1.841 280 H HN 0.328 nan 8.280 nan 0.000 0.623 281 T N -2.338 112.241 114.554 0.042 0.000 3.043 281 T HA 0.344 4.693 4.350 -0.001 0.000 0.272 281 T C -0.123 174.588 174.700 0.019 0.000 0.990 281 T CA -0.175 61.921 62.100 -0.006 0.000 0.897 281 T CB -0.199 68.734 68.868 0.108 0.000 1.111 281 T HN 0.386 nan 8.240 nan 0.000 0.529 282 S N 2.730 118.408 115.700 -0.035 0.000 2.508 282 S HA 0.442 4.912 4.470 -0.001 0.000 0.284 282 S C 0.095 174.713 174.600 0.029 0.000 1.192 282 S CA -0.802 57.299 58.200 -0.166 0.000 1.070 282 S CB 0.714 63.419 63.200 -0.824 0.000 1.004 282 S HN 0.376 nan 8.310 nan 0.000 0.493 283 N N 1.642 120.313 118.700 -0.049 0.000 2.444 283 N HA 0.146 4.886 4.740 -0.001 0.000 0.255 283 N C -0.337 175.280 175.510 0.178 0.000 1.255 283 N CA -0.069 52.993 53.050 0.020 0.000 0.933 283 N CB 0.499 38.964 38.487 -0.037 0.000 1.143 283 N HN 0.502 nan 8.380 nan 0.000 0.453 284 L N 2.964 124.236 121.223 0.081 0.000 2.480 284 L HA 0.331 4.670 4.340 -0.001 0.000 0.243 284 L C 0.247 177.125 176.870 0.013 0.000 1.315 284 L CA -0.081 54.913 54.840 0.256 0.000 1.231 284 L CB -0.911 41.280 42.059 0.221 0.000 1.444 284 L HN 0.338 nan 8.230 nan 0.000 0.409 285 I N -4.740 115.612 120.570 -0.363 0.000 2.894 285 I HA 0.276 4.445 4.170 -0.001 0.000 0.302 285 I C 1.162 176.592 176.117 -1.146 0.000 1.188 285 I CA -0.863 60.001 61.300 -0.727 0.000 1.014 285 I CB 1.773 39.605 38.000 -0.280 0.000 1.242 285 I HN 0.145 nan 8.210 nan 0.000 0.430 286 H N 4.333 122.523 119.070 -1.466 0.000 2.353 286 H HA -0.164 4.392 4.556 -0.001 0.000 0.298 286 H C 1.689 176.873 175.328 -0.240 0.000 1.103 286 H CA 2.891 58.384 56.048 -0.925 0.000 1.293 286 H CB 0.360 29.809 29.762 -0.521 0.000 1.372 286 H HN 0.848 nan 8.280 nan 0.000 0.501 287 A N 0.420 123.128 122.820 -0.188 0.000 2.067 287 A HA -0.141 4.179 4.320 -0.001 0.000 0.219 287 A C 1.952 179.467 177.584 -0.115 0.000 1.158 287 A CA 1.602 53.590 52.037 -0.082 0.000 0.661 287 A CB -0.334 18.673 19.000 0.011 0.000 0.801 287 A HN 0.455 nan 8.150 nan 0.000 0.452 288 D N -2.275 118.033 120.400 -0.153 0.000 2.347 288 D HA -0.035 4.604 4.640 -0.001 0.000 0.215 288 D C 0.622 176.768 176.300 -0.255 0.000 0.976 288 D CA 0.743 54.589 54.000 -0.256 0.000 0.884 288 D CB -0.080 40.510 40.800 -0.350 0.000 0.915 288 D HN 0.732 nan 8.370 nan 0.000 0.526 289 W N -1.456 119.764 121.300 -0.133 0.000 2.846 289 W HA 0.232 4.892 4.660 -0.001 0.000 0.391 289 W C 1.575 178.134 176.519 0.066 0.000 1.011 289 W CA -0.444 56.917 57.345 0.028 0.000 1.832 289 W CB -0.098 29.459 29.460 0.161 0.000 1.151 289 W HN 0.021 nan 8.180 nan 0.000 0.582 290 H N 0.343 119.397 119.070 -0.026 0.000 2.315 290 H HA 0.180 4.735 4.556 -0.001 0.000 0.318 290 H C 1.099 176.414 175.328 -0.021 0.000 1.068 290 H CA 1.690 57.687 56.048 -0.085 0.000 1.465 290 H CB 0.339 29.944 29.762 -0.261 0.000 1.475 290 H HN -0.011 nan 8.280 nan 0.000 0.597 291 Q N 0.274 119.978 119.800 -0.161 0.000 2.106 291 Q HA 0.247 4.586 4.340 -0.001 0.000 0.273 291 Q C -0.797 175.123 176.000 -0.134 0.000 0.853 291 Q CA -0.172 55.510 55.803 -0.203 0.000 1.118 291 Q CB 1.460 30.064 28.738 -0.224 0.000 1.240 291 Q HN 0.245 nan 8.270 nan 0.000 0.445 292 K N 0.541 120.865 120.400 -0.126 0.000 2.166 292 K HA 0.471 4.791 4.320 -0.001 0.000 0.245 292 K C -0.363 176.158 176.600 -0.131 0.000 0.967 292 K CA -0.621 55.573 56.287 -0.155 0.000 0.863 292 K CB 1.730 34.123 32.500 -0.177 0.000 1.107 292 K HN -0.159 nan 8.250 nan 0.000 0.436 293 T N 2.973 117.439 114.554 -0.146 0.000 2.728 293 T HA 0.175 4.525 4.350 -0.001 0.000 0.296 293 T C -0.346 174.314 174.700 -0.067 0.000 0.940 293 T CA -0.508 61.551 62.100 -0.068 0.000 1.013 293 T CB 0.508 69.389 68.868 0.021 0.000 0.912 293 T HN 0.292 nan 8.240 nan 0.000 0.484 294 Q N 1.322 121.094 119.800 -0.047 0.000 2.484 294 Q HA 0.660 4.999 4.340 -0.001 0.000 0.285 294 Q C -0.196 175.831 176.000 0.044 0.000 1.097 294 Q CA -0.984 54.802 55.803 -0.027 0.000 0.802 294 Q CB 2.817 31.442 28.738 -0.189 0.000 1.444 294 Q HN 0.769 nan 8.270 nan 0.000 0.429 295 G N 0.537 109.429 108.800 0.154 0.000 2.453 295 G HA2 0.770 4.730 3.960 -0.001 0.000 0.323 295 G HA3 0.770 4.730 3.960 -0.001 0.000 0.323 295 G C -0.875 174.216 174.900 0.318 0.000 1.198 295 G CA -0.435 44.822 45.100 0.262 0.000 0.959 295 G HN 0.409 nan 8.290 nan 0.000 0.482 296 I N 0.324 121.090 120.570 0.327 0.000 2.569 296 I HA 0.343 4.512 4.170 -0.001 0.000 0.290 296 I C -1.461 175.045 176.117 0.648 0.000 1.088 296 I CA -0.630 60.931 61.300 0.435 0.000 1.047 296 I CB 2.768 40.938 38.000 0.283 0.000 1.237 296 I HN 0.607 nan 8.210 nan 0.000 0.421 297 W N 8.159 129.769 121.300 0.516 0.000 2.475 297 W HA 0.664 5.324 4.660 -0.000 0.000 0.317 297 W C -1.883 174.874 176.519 0.396 0.000 1.046 297 W CA -0.687 56.982 57.345 0.541 0.000 1.215 297 W CB 0.990 30.750 29.460 0.501 0.000 1.335 297 W HN 0.259 nan 8.180 nan 0.000 0.471 298 L N 7.156 128.133 121.223 -0.410 0.000 2.287 298 L HA 0.303 4.643 4.340 -0.001 0.000 0.287 298 L C 0.955 177.105 176.870 -1.200 0.000 1.022 298 L CA -0.804 53.686 54.840 -0.583 0.000 0.814 298 L CB 1.330 43.301 42.059 -0.146 0.000 1.217 298 L HN 0.652 nan 8.230 nan 0.000 0.420 299 S N 4.280 119.184 115.700 -1.327 0.000 2.587 299 S HA 0.381 4.851 4.470 -0.001 0.000 0.260 299 S C -2.354 171.859 174.600 -0.644 0.000 1.353 299 S CA -0.960 56.596 58.200 -1.073 0.000 0.995 299 S CB 0.458 63.243 63.200 -0.692 0.000 0.912 299 S HN 0.335 nan 8.310 nan 0.000 0.568 300 P HA 0.241 nan 4.420 nan 0.000 0.274 300 P C -0.627 176.330 177.300 -0.572 0.000 1.256 300 P CA -0.780 62.057 63.100 -0.438 0.000 0.795 300 P CB 0.180 31.715 31.700 -0.276 0.000 1.038 301 L N 2.013 123.054 121.223 -0.303 0.000 2.456 301 L HA 0.167 4.507 4.340 -0.001 0.000 0.277 301 L C -0.903 175.923 176.870 -0.073 0.000 1.124 301 L CA -0.142 54.596 54.840 -0.170 0.000 0.880 301 L CB -1.559 40.448 42.059 -0.086 0.000 1.192 301 L HN 0.135 nan 8.230 nan 0.000 0.463 302 Y N 7.253 127.621 120.300 0.114 0.000 2.393 302 Y HA 0.367 4.917 4.550 -0.001 0.000 0.338 302 Y C -1.830 174.206 175.900 0.227 0.000 1.029 302 Y CA -2.778 55.413 58.100 0.153 0.000 1.239 302 Y CB -0.245 38.319 38.460 0.172 0.000 1.170 302 Y HN 0.551 nan 8.280 nan 0.000 0.515 303 P HA 0.168 nan 4.420 nan 0.000 0.276 303 P C -0.307 177.133 177.300 0.235 0.000 1.244 303 P CA -0.637 62.612 63.100 0.248 0.000 0.801 303 P CB 1.069 32.855 31.700 0.144 0.000 1.006 304 R N 1.580 122.132 120.500 0.087 0.000 2.490 304 R HA 0.317 4.657 4.340 -0.001 0.000 0.280 304 R C 0.149 176.387 176.300 -0.105 0.000 1.077 304 R CA -0.653 55.310 56.100 -0.228 0.000 1.065 304 R CB 0.003 30.152 30.300 -0.252 0.000 1.003 304 R HN 0.465 nan 8.270 nan 0.000 0.470 305 I N 3.492 123.984 120.570 -0.129 0.000 2.517 305 I HA 0.031 4.201 4.170 -0.001 0.000 0.285 305 I C 0.626 176.705 176.117 -0.064 0.000 1.106 305 I CA -0.024 61.242 61.300 -0.056 0.000 1.402 305 I CB 1.161 39.142 38.000 -0.032 0.000 1.399 305 I HN 0.693 nan 8.210 nan 0.000 0.535 306 A N 4.592 127.385 122.820 -0.046 0.000 2.550 306 A HA 0.071 4.390 4.320 -0.001 0.000 0.263 306 A C 1.552 179.095 177.584 -0.068 0.000 1.065 306 A CA 0.717 52.724 52.037 -0.049 0.000 0.786 306 A CB -0.743 18.235 19.000 -0.037 0.000 0.985 306 A HN 0.995 nan 8.150 nan 0.000 0.518 307 D N 2.370 122.734 120.400 -0.061 0.000 2.680 307 D HA -0.113 4.526 4.640 -0.001 0.000 0.198 307 D C 1.198 177.454 176.300 -0.073 0.000 1.059 307 D CA 1.958 55.922 54.000 -0.058 0.000 0.948 307 D CB -0.274 40.501 40.800 -0.041 0.000 0.871 307 D HN 1.391 nan 8.370 nan 0.000 0.466 308 G N -1.424 107.320 108.800 -0.093 0.000 4.959 308 G HA2 0.467 4.426 3.960 -0.001 0.000 0.297 308 G HA3 0.467 4.426 3.960 -0.001 0.000 0.297 308 G C -0.092 174.656 174.900 -0.254 0.000 1.351 308 G CA 0.810 45.825 45.100 -0.143 0.000 1.016 308 G HN 0.503 nan 8.290 nan 0.000 0.592 309 T N -0.585 113.782 114.554 -0.312 0.000 2.910 309 T HA 0.560 4.910 4.350 -0.001 0.000 0.287 309 T C -1.142 173.230 174.700 -0.547 0.000 1.050 309 T CA -0.521 61.326 62.100 -0.422 0.000 1.011 309 T CB 1.105 69.872 68.868 -0.167 0.000 1.195 309 T HN 0.316 nan 8.240 nan 0.000 0.540 310 H N 1.511 120.589 119.070 0.014 0.000 2.645 310 H HA 0.494 5.049 4.556 -0.001 0.000 0.257 310 H C -0.286 175.055 175.328 0.023 0.000 1.269 310 H CA -0.805 55.252 56.048 0.016 0.000 1.409 310 H CB 0.320 30.090 29.762 0.013 0.000 1.434 310 H HN 0.430 nan 8.280 nan 0.000 0.505 311 K N -0.424 120.027 120.400 0.085 0.000 2.469 311 K HA 0.428 4.748 4.320 -0.001 0.000 0.254 311 K C 0.252 176.898 176.600 0.075 0.000 0.939 311 K CA -0.820 55.513 56.287 0.078 0.000 0.812 311 K CB 1.969 34.505 32.500 0.059 0.000 1.301 311 K HN 0.308 nan 8.250 nan 0.000 0.433 312 S N 0.771 116.518 115.700 0.078 0.000 2.428 312 S HA 0.067 4.537 4.470 -0.001 0.000 0.230 312 S C 1.517 176.169 174.600 0.087 0.000 1.014 312 S CA 0.584 58.835 58.200 0.085 0.000 0.957 312 S CB -0.677 62.572 63.200 0.082 0.000 0.784 312 S HN 1.354 nan 8.310 nan 0.000 0.499 313 G N 0.845 109.690 108.800 0.075 0.000 2.203 313 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.263 313 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.263 313 G C -0.158 174.780 174.900 0.063 0.000 1.012 313 G CA 0.532 45.673 45.100 0.068 0.000 0.749 313 G HN 0.751 nan 8.290 nan 0.000 0.512 314 E N 0.649 120.896 120.200 0.079 0.000 2.283 314 E HA 0.681 5.031 4.350 -0.001 0.000 0.271 314 E C 0.696 177.350 176.600 0.089 0.000 1.031 314 E CA 0.077 56.536 56.400 0.097 0.000 0.868 314 E CB 0.966 30.742 29.700 0.128 0.000 1.094 314 E HN 0.575 nan 8.360 nan 0.000 0.401 315 S N 2.821 118.573 115.700 0.086 0.000 2.690 315 S HA 0.493 4.962 4.470 -0.001 0.000 0.291 315 S C -1.847 172.730 174.600 -0.038 0.000 1.138 315 S CA -1.187 57.028 58.200 0.026 0.000 1.013 315 S CB 1.348 64.548 63.200 0.001 0.000 1.053 315 S HN 0.451 nan 8.310 nan 0.000 0.539 316 P HA -0.050 nan 4.420 nan 0.000 0.221 316 P C 1.358 178.382 177.300 -0.460 0.000 1.145 316 P CA 1.472 64.441 63.100 -0.220 0.000 0.795 316 P CB -0.620 30.997 31.700 -0.138 0.000 0.775 317 T N -5.509 108.757 114.554 -0.480 0.000 3.148 317 T HA -0.023 4.327 4.350 -0.001 0.000 0.253 317 T C 0.549 175.030 174.700 -0.366 0.000 1.134 317 T CA 0.060 61.679 62.100 -0.802 0.000 1.051 317 T CB -1.372 66.811 68.868 -1.143 0.000 0.959 317 T HN 0.280 nan 8.240 nan 0.000 0.525 318 H N -1.483 117.549 119.070 -0.063 0.000 2.899 318 H HA -0.194 4.361 4.556 -0.001 0.000 0.282 318 H C 0.614 175.963 175.328 0.035 0.000 1.198 318 H CA 0.362 56.416 56.048 0.011 0.000 1.140 318 H CB -2.278 27.500 29.762 0.027 0.000 1.317 318 H HN 0.461 nan 8.280 nan 0.000 0.375 319 F N 1.678 121.615 119.950 -0.021 0.000 2.126 319 F HA -0.196 4.330 4.527 -0.001 0.000 0.299 319 F C 2.419 178.222 175.800 0.005 0.000 1.096 319 F CA 2.225 60.208 58.000 -0.029 0.000 1.255 319 F CB -0.053 38.915 39.000 -0.053 0.000 0.997 319 F HN 0.182 nan 8.300 nan 0.000 0.479 320 K N 0.328 120.830 120.400 0.171 0.000 1.985 320 K HA -0.186 4.134 4.320 -0.001 0.000 0.210 320 K C 2.264 178.845 176.600 -0.033 0.000 1.047 320 K CA 1.460 57.779 56.287 0.053 0.000 0.932 320 K CB -0.566 31.967 32.500 0.055 0.000 0.716 320 K HN 0.281 nan 8.250 nan 0.000 0.439 321 A N 1.264 124.086 122.820 0.003 0.000 1.902 321 A HA -0.211 4.108 4.320 -0.001 0.000 0.217 321 A C 1.748 179.311 177.584 -0.035 0.000 1.181 321 A CA 1.992 54.020 52.037 -0.015 0.000 0.623 321 A CB -0.909 18.079 19.000 -0.019 0.000 0.818 321 A HN 0.585 nan 8.150 nan 0.000 0.443 322 N N -0.571 118.093 118.700 -0.061 0.000 2.120 322 N HA -0.154 4.585 4.740 -0.001 0.000 0.188 322 N C 1.672 177.127 175.510 -0.091 0.000 1.024 322 N CA 1.281 54.275 53.050 -0.093 0.000 0.852 322 N CB -0.229 38.186 38.487 -0.120 0.000 1.003 322 N HN 0.419 nan 8.380 nan 0.000 0.424 323 L N 1.413 122.491 121.223 -0.241 0.000 2.056 323 L HA -0.024 4.315 4.340 -0.001 0.000 0.207 323 L C 1.835 178.736 176.870 0.053 0.000 1.078 323 L CA 1.301 56.035 54.840 -0.177 0.000 0.749 323 L CB -0.377 41.462 42.059 -0.368 0.000 0.901 323 L HN 0.167 nan 8.230 nan 0.000 0.433 324 I N -0.944 119.630 120.570 0.007 0.000 2.163 324 I HA -0.336 3.834 4.170 -0.001 0.000 0.243 324 I C 2.420 178.620 176.117 0.139 0.000 1.085 324 I CA 1.531 62.858 61.300 0.045 0.000 1.347 324 I CB -0.456 37.509 38.000 -0.059 0.000 1.044 324 I HN 0.232 nan 8.210 nan 0.000 0.408 325 S N -0.204 115.583 115.700 0.145 0.000 2.370 325 S HA -0.259 4.210 4.470 -0.001 0.000 0.226 325 S C 1.942 176.778 174.600 0.393 0.000 1.033 325 S CA 1.476 59.811 58.200 0.224 0.000 1.011 325 S CB -0.515 62.774 63.200 0.149 0.000 0.852 325 S HN 0.453 nan 8.310 nan 0.000 0.457 326 Y N 2.315 122.809 120.300 0.324 0.000 2.128 326 Y HA -0.146 4.403 4.550 -0.001 0.000 0.284 326 Y C 1.890 178.022 175.900 0.386 0.000 1.154 326 Y CA 1.440 59.772 58.100 0.388 0.000 1.149 326 Y CB -0.480 38.139 38.460 0.266 0.000 0.976 326 Y HN 0.149 nan 8.280 nan 0.000 0.505 327 L N -1.068 120.330 121.223 0.291 0.000 2.083 327 L HA -0.224 4.116 4.340 -0.001 0.000 0.209 327 L C 2.327 179.357 176.870 0.266 0.000 1.083 327 L CA 1.715 56.700 54.840 0.242 0.000 0.752 327 L CB -0.988 41.195 42.059 0.207 0.000 0.899 327 L HN 0.191 nan 8.230 nan 0.000 0.433 328 T N 0.104 114.791 114.554 0.222 0.000 2.803 328 T HA -0.170 4.180 4.350 -0.001 0.000 0.269 328 T C 1.937 176.751 174.700 0.191 0.000 1.052 328 T CA 1.292 63.510 62.100 0.197 0.000 1.136 328 T CB -0.172 68.806 68.868 0.183 0.000 0.864 328 T HN 0.462 nan 8.240 nan 0.000 0.467 329 A N -0.062 122.856 122.820 0.162 0.000 2.125 329 A HA -0.034 4.285 4.320 -0.001 0.000 0.219 329 A C 1.797 179.415 177.584 0.058 0.000 1.156 329 A CA 1.006 53.079 52.037 0.060 0.000 0.671 329 A CB -0.773 18.149 19.000 -0.130 0.000 0.794 329 A HN 0.578 nan 8.150 nan 0.000 0.459 330 Y N -1.082 119.233 120.300 0.025 0.000 2.373 330 Y HA -0.020 4.530 4.550 -0.000 0.000 0.293 330 Y C 1.015 176.945 175.900 0.051 0.000 1.129 330 Y CA 0.751 58.890 58.100 0.065 0.000 1.226 330 Y CB -0.298 38.173 38.460 0.018 0.000 1.000 330 Y HN 0.414 nan 8.280 nan 0.000 0.549 331 N N -0.342 118.488 118.700 0.218 0.000 2.714 331 N HA -0.171 4.569 4.740 -0.001 0.000 0.253 331 N C -1.073 174.509 175.510 0.121 0.000 1.024 331 N CA 0.690 53.824 53.050 0.141 0.000 0.726 331 N CB -0.921 37.626 38.487 0.101 0.000 0.908 331 N HN 0.333 nan 8.380 nan 0.000 0.542 332 A N 0.011 122.907 122.820 0.126 0.000 2.343 332 A HA 0.693 5.013 4.320 -0.001 0.000 0.316 332 A C -1.323 176.297 177.584 0.060 0.000 1.104 332 A CA -1.323 50.759 52.037 0.076 0.000 0.768 332 A CB 1.346 20.375 19.000 0.049 0.000 1.213 332 A HN 0.043 nan 8.150 nan 0.000 0.456 333 P HA -0.179 nan 4.420 nan 0.000 0.216 333 P C 1.582 178.910 177.300 0.046 0.000 1.150 333 P CA 2.152 65.278 63.100 0.043 0.000 0.837 333 P CB 0.051 31.769 31.700 0.030 0.000 0.786 334 S N -0.931 114.793 115.700 0.039 0.000 2.447 334 S HA -0.040 4.429 4.470 -0.001 0.000 0.233 334 S C 1.900 176.588 174.600 0.146 0.000 1.006 334 S CA 0.769 59.008 58.200 0.064 0.000 0.957 334 S CB -1.434 61.786 63.200 0.033 0.000 0.773 334 S HN 0.101 nan 8.310 nan 0.000 0.507 335 L N 0.271 121.559 121.223 0.109 0.000 2.341 335 L HA 0.194 4.533 4.340 -0.001 0.000 0.214 335 L C 2.623 179.614 176.870 0.202 0.000 1.115 335 L CA 0.636 55.585 54.840 0.182 0.000 0.820 335 L CB -0.338 41.745 42.059 0.040 0.000 0.944 335 L HN 0.222 nan 8.230 nan 0.000 0.452 336 K N 0.852 121.331 120.400 0.132 0.000 2.103 336 K HA -0.195 4.124 4.320 -0.001 0.000 0.207 336 K C 1.930 178.591 176.600 0.101 0.000 1.048 336 K CA 1.470 57.828 56.287 0.119 0.000 0.930 336 K CB -0.075 32.477 32.500 0.087 0.000 0.716 336 K HN 0.178 nan 8.250 nan 0.000 0.444 337 E N -0.775 119.454 120.200 0.049 0.000 2.118 337 E HA -0.202 4.147 4.350 -0.001 0.000 0.195 337 E C 2.120 178.635 176.600 -0.141 0.000 0.992 337 E CA 1.337 57.691 56.400 -0.077 0.000 0.804 337 E CB -0.445 29.152 29.700 -0.171 0.000 0.741 337 E HN 0.491 nan 8.360 nan 0.000 0.458 338 W N 0.908 122.247 121.300 0.064 0.000 2.418 338 W HA 0.036 4.696 4.660 -0.001 0.000 0.292 338 W C 2.304 178.874 176.519 0.085 0.000 1.213 338 W CA 0.162 57.555 57.345 0.080 0.000 1.283 338 W CB -0.363 29.159 29.460 0.103 0.000 1.119 338 W HN -0.027 nan 8.180 nan 0.000 0.542 339 I N 0.315 121.047 120.570 0.270 0.000 2.163 339 I HA -0.345 3.825 4.170 -0.001 0.000 0.243 339 I C 1.949 178.176 176.117 0.184 0.000 1.085 339 I CA 1.575 62.979 61.300 0.173 0.000 1.347 339 I CB -0.539 37.563 38.000 0.170 0.000 1.044 339 I HN -0.121 nan 8.210 nan 0.000 0.408 340 D N 0.269 120.795 120.400 0.209 0.000 2.149 340 D HA -0.143 4.497 4.640 -0.001 0.000 0.198 340 D C 2.342 178.753 176.300 0.185 0.000 0.990 340 D CA 1.169 55.302 54.000 0.222 0.000 0.839 340 D CB -0.355 40.505 40.800 0.101 0.000 0.948 340 D HN 0.160 nan 8.370 nan 0.000 0.460 341 V N 0.975 120.957 119.914 0.114 0.000 2.295 341 V HA -0.211 3.909 4.120 -0.001 0.000 0.246 341 V C 2.511 178.789 176.094 0.307 0.000 1.049 341 V CA 1.098 63.492 62.300 0.156 0.000 1.024 341 V CB -0.384 31.442 31.823 0.005 0.000 0.648 341 V HN 0.182 nan 8.190 nan 0.000 0.447 342 I N -0.778 119.927 120.570 0.225 0.000 2.208 342 I HA -0.261 3.909 4.170 -0.001 0.000 0.245 342 I C 2.586 178.801 176.117 0.163 0.000 1.097 342 I CA 1.487 62.890 61.300 0.172 0.000 1.363 342 I CB -0.643 37.404 38.000 0.078 0.000 1.051 342 I HN 0.370 nan 8.210 nan 0.000 0.413 343 H N 1.205 120.367 119.070 0.153 0.000 2.426 343 H HA -0.145 4.410 4.556 -0.001 0.000 0.298 343 H C 1.954 177.337 175.328 0.092 0.000 1.107 343 H CA 1.160 57.270 56.048 0.105 0.000 1.298 343 H CB -0.051 29.758 29.762 0.077 0.000 1.377 343 H HN 0.182 nan 8.280 nan 0.000 0.519 344 K N 0.738 121.283 120.400 0.241 0.000 2.432 344 K HA 0.004 4.323 4.320 -0.001 0.000 0.196 344 K C 0.201 176.744 176.600 -0.096 0.000 1.038 344 K CA 0.339 56.661 56.287 0.058 0.000 0.986 344 K CB -0.055 32.438 32.500 -0.013 0.000 0.782 344 K HN 0.440 nan 8.250 nan 0.000 0.485 345 H N -0.648 118.476 119.070 0.091 0.000 2.595 345 H HA 0.210 4.765 4.556 -0.001 0.000 0.346 345 H C -0.637 174.720 175.328 0.048 0.000 1.181 345 H CA -0.879 55.221 56.048 0.087 0.000 1.242 345 H CB 1.119 30.958 29.762 0.128 0.000 1.652 345 H HN -0.196 nan 8.280 nan 0.000 0.548 346 D N 1.696 122.204 120.400 0.179 0.000 2.428 346 D HA 0.101 4.741 4.640 -0.001 0.000 0.221 346 D C -0.453 175.885 176.300 0.064 0.000 1.123 346 D CA -0.276 53.790 54.000 0.110 0.000 0.869 346 D CB 0.393 41.265 40.800 0.120 0.000 1.032 346 D HN 0.282 nan 8.370 nan 0.000 0.506 347 L N 2.979 124.133 121.223 -0.114 0.000 2.728 347 L HA 0.092 4.432 4.340 -0.001 0.000 0.235 347 L C 2.133 178.997 176.870 -0.011 0.000 1.197 347 L CA 0.104 54.719 54.840 -0.375 0.000 0.992 347 L CB -0.327 41.398 42.059 -0.557 0.000 1.263 347 L HN 0.369 nan 8.230 nan 0.000 0.484 348 S N -1.626 114.116 115.700 0.070 0.000 2.447 348 S HA -0.099 4.370 4.470 -0.001 0.000 0.233 348 S C 1.479 176.133 174.600 0.090 0.000 1.006 348 S CA 0.668 58.914 58.200 0.076 0.000 0.957 348 S CB -0.147 63.096 63.200 0.072 0.000 0.773 348 S HN 0.440 nan 8.310 nan 0.000 0.507 349 E N 1.737 122.025 120.200 0.147 0.000 2.511 349 E HA 0.044 4.393 4.350 -0.001 0.000 0.196 349 E C -0.022 176.653 176.600 0.125 0.000 1.066 349 E CA 0.266 56.742 56.400 0.127 0.000 0.871 349 E CB -0.472 29.306 29.700 0.129 0.000 0.863 349 E HN 0.507 nan 8.360 nan 0.000 0.520 350 T N 2.537 117.175 114.554 0.140 0.000 2.867 350 T HA 0.023 4.373 4.350 -0.001 0.000 0.297 350 T C 1.042 175.720 174.700 -0.038 0.000 0.989 350 T CA 0.091 62.228 62.100 0.060 0.000 1.159 350 T CB -0.032 68.780 68.868 -0.093 0.000 0.928 350 T HN 0.357 nan 8.240 nan 0.000 0.538 351 N N 1.025 119.720 118.700 -0.009 0.000 2.204 351 N HA 0.236 4.976 4.740 -0.001 0.000 0.219 351 N C 0.107 175.560 175.510 -0.095 0.000 1.151 351 N CA -0.520 52.509 53.050 -0.035 0.000 0.867 351 N CB 0.469 38.994 38.487 0.064 0.000 1.043 351 N HN 0.428 nan 8.380 nan 0.000 0.516 352 V N -2.462 117.298 119.914 -0.257 0.000 3.019 352 V HA 0.581 4.701 4.120 -0.001 0.000 0.317 352 V C -1.108 174.785 176.094 -0.335 0.000 1.094 352 V CA -1.121 60.960 62.300 -0.364 0.000 1.000 352 V CB 0.847 32.190 31.823 -0.800 0.000 1.060 352 V HN -0.045 nan 8.190 nan 0.000 0.443 353 Y N 1.602 121.803 120.300 -0.164 0.000 2.342 353 Y HA 0.651 5.201 4.550 -0.000 0.000 0.334 353 Y C 0.027 175.895 175.900 -0.053 0.000 1.067 353 Y CA -0.563 57.501 58.100 -0.060 0.000 1.128 353 Y CB 1.774 40.179 38.460 -0.092 0.000 1.200 353 Y HN 0.678 nan 8.280 nan 0.000 0.464 354 L N 5.081 126.386 121.223 0.136 0.000 2.319 354 L HA 0.386 4.726 4.340 -0.001 0.000 0.280 354 L C -0.774 176.087 176.870 -0.016 0.000 1.099 354 L CA 0.159 54.987 54.840 -0.020 0.000 0.828 354 L CB -0.029 41.867 42.059 -0.272 0.000 1.150 354 L HN 0.480 nan 8.230 nan 0.000 0.442 355 I N 5.520 126.074 120.570 -0.026 0.000 2.420 355 I HA 0.437 4.607 4.170 -0.001 0.000 0.282 355 I C 0.423 176.533 176.117 -0.012 0.000 1.019 355 I CA -0.392 60.910 61.300 0.003 0.000 1.130 355 I CB 1.301 39.323 38.000 0.036 0.000 1.262 355 I HN 0.724 nan 8.210 nan 0.000 0.454 356 G N 3.490 112.347 108.800 0.095 0.000 2.511 356 G HA2 0.673 4.633 3.960 -0.001 0.000 0.318 356 G HA3 0.673 4.633 3.960 -0.001 0.000 0.318 356 G C -1.070 174.005 174.900 0.291 0.000 1.210 356 G CA -0.378 44.809 45.100 0.145 0.000 0.969 356 G HN 0.462 nan 8.290 nan 0.000 0.484 357 S N -0.894 114.868 115.700 0.104 0.000 2.513 357 S HA 0.804 5.273 4.470 -0.001 0.000 0.299 357 S C -0.466 173.974 174.600 -0.267 0.000 1.087 357 S CA -0.507 57.671 58.200 -0.037 0.000 1.012 357 S CB 2.030 65.165 63.200 -0.108 0.000 1.044 357 S HN 0.742 nan 8.310 nan 0.000 0.485 358 T N 2.752 116.926 114.554 -0.633 0.000 2.916 358 T HA 0.602 4.951 4.350 -0.001 0.000 0.305 358 T C -3.070 171.284 174.700 -0.577 0.000 1.119 358 T CA -2.017 59.554 62.100 -0.882 0.000 1.008 358 T CB 1.405 69.499 68.868 -1.289 0.000 1.129 358 T HN 0.185 nan 8.240 nan 0.000 0.480 359 P HA 0.564 nan 4.420 nan 0.000 0.271 359 P C -0.168 176.983 177.300 -0.248 0.000 1.216 359 P CA 0.405 63.279 63.100 -0.376 0.000 0.771 359 P CB 0.844 32.287 31.700 -0.429 0.000 0.864 360 G N 1.949 110.578 108.800 -0.285 0.000 2.324 360 G HA2 0.333 4.293 3.960 -0.001 0.000 0.293 360 G HA3 0.333 4.293 3.960 -0.001 0.000 0.293 360 G C -1.774 172.634 174.900 -0.821 0.000 1.297 360 G CA -0.877 43.813 45.100 -0.683 0.000 0.853 360 G HN 0.375 nan 8.290 nan 0.000 0.535 361 R N -0.260 119.655 120.500 -0.974 0.000 2.435 361 R HA 0.526 4.866 4.340 -0.001 0.000 0.308 361 R C -1.423 174.465 176.300 -0.686 0.000 0.975 361 R CA -0.417 55.324 56.100 -0.598 0.000 0.867 361 R CB 1.166 31.286 30.300 -0.300 0.000 1.171 361 R HN 0.278 nan 8.270 nan 0.000 0.470 362 F N 1.905 121.846 119.950 -0.016 0.000 2.427 362 F HA 0.411 4.938 4.527 -0.001 0.000 0.346 362 F C 0.504 176.266 175.800 -0.064 0.000 1.120 362 F CA -0.616 57.382 58.000 -0.003 0.000 1.033 362 F CB 1.636 40.678 39.000 0.071 0.000 1.126 362 F HN 0.215 nan 8.300 nan 0.000 0.462 363 Q N 1.062 120.920 119.800 0.096 0.000 2.416 363 Q HA 0.708 5.048 4.340 -0.001 0.000 0.279 363 Q C 0.554 176.564 176.000 0.016 0.000 1.101 363 Q CA -0.710 55.102 55.803 0.015 0.000 0.830 363 Q CB 2.458 31.195 28.738 -0.002 0.000 1.402 363 Q HN 0.873 nan 8.270 nan 0.000 0.445 364 G N 1.002 109.795 108.800 -0.012 0.000 2.583 364 G HA2 -0.399 3.561 3.960 -0.001 0.000 0.292 364 G HA3 -0.399 3.561 3.960 -0.001 0.000 0.292 364 G C 0.780 175.671 174.900 -0.015 0.000 1.203 364 G CA 0.492 45.588 45.100 -0.007 0.000 0.987 364 G HN 0.897 nan 8.290 nan 0.000 0.554 365 S N -0.187 115.508 115.700 -0.008 0.000 2.489 365 S HA 0.040 4.510 4.470 -0.001 0.000 0.228 365 S C 1.965 176.540 174.600 -0.041 0.000 0.995 365 S CA 1.588 59.774 58.200 -0.022 0.000 0.934 365 S CB 0.067 63.255 63.200 -0.021 0.000 0.771 365 S HN 0.704 nan 8.310 nan 0.000 0.522 366 Q N 1.125 120.923 119.800 -0.004 0.000 2.364 366 Q HA 0.017 4.357 4.340 -0.001 0.000 0.209 366 Q C 1.827 177.806 176.000 -0.034 0.000 0.977 366 Q CA 0.808 56.619 55.803 0.014 0.000 0.885 366 Q CB -0.209 28.637 28.738 0.179 0.000 0.941 366 Q HN 0.597 nan 8.270 nan 0.000 0.464 367 K N 0.493 120.863 120.400 -0.050 0.000 2.211 367 K HA -0.150 4.170 4.320 -0.001 0.000 0.204 367 K C 0.970 177.468 176.600 -0.169 0.000 1.047 367 K CA 1.116 57.297 56.287 -0.176 0.000 0.935 367 K CB 0.166 32.431 32.500 -0.392 0.000 0.728 367 K HN 0.161 nan 8.250 nan 0.000 0.452 368 D N -0.166 120.168 120.400 -0.110 0.000 2.355 368 D HA -0.029 4.611 4.640 -0.001 0.000 0.218 368 D C 0.951 177.110 176.300 -0.234 0.000 1.004 368 D CA 0.567 54.529 54.000 -0.064 0.000 0.880 368 D CB -0.098 40.675 40.800 -0.044 0.000 0.911 368 D HN 0.270 nan 8.370 nan 0.000 0.528 369 N N -0.870 117.546 118.700 -0.473 0.000 2.331 369 N HA -0.040 4.699 4.740 -0.001 0.000 0.180 369 N C -0.067 174.759 175.510 -1.140 0.000 1.019 369 N CA 0.627 53.086 53.050 -0.985 0.000 0.881 369 N CB 0.323 37.904 38.487 -1.510 0.000 0.972 369 N HN 0.153 nan 8.380 nan 0.000 0.435 370 W N -0.792 120.362 121.300 -0.243 0.000 3.062 370 W HA 0.543 5.202 4.660 -0.001 0.000 0.336 370 W C 0.671 177.150 176.519 -0.066 0.000 1.224 370 W CA -0.769 56.449 57.345 -0.211 0.000 1.159 370 W CB 0.360 29.563 29.460 -0.427 0.000 1.454 370 W HN -0.024 nan 8.180 nan 0.000 0.569 371 G N 0.870 109.842 108.800 0.286 0.000 2.581 371 G HA2 -0.464 3.495 3.960 -0.001 0.000 0.291 371 G HA3 -0.464 3.495 3.960 -0.001 0.000 0.291 371 G C 0.537 175.735 174.900 0.496 0.000 1.277 371 G CA 1.277 46.582 45.100 0.341 0.000 0.959 371 G HN 1.311 nan 8.290 nan 0.000 0.554 372 H N -1.410 118.061 119.070 0.668 0.000 2.491 372 H HA 0.293 4.849 4.556 -0.001 0.000 0.290 372 H C 2.229 177.646 175.328 0.148 0.000 1.050 372 H CA 1.792 58.073 56.048 0.387 0.000 1.309 372 H CB -0.225 29.656 29.762 0.198 0.000 1.392 372 H HN 0.356 nan 8.280 nan 0.000 0.554 373 F N 1.028 120.829 119.950 -0.249 0.000 2.206 373 F HA 0.026 4.552 4.527 -0.001 0.000 0.298 373 F C 2.703 178.433 175.800 -0.117 0.000 1.090 373 F CA 1.141 59.038 58.000 -0.173 0.000 1.323 373 F CB -0.118 38.763 39.000 -0.197 0.000 1.028 373 F HN 0.155 nan 8.300 nan 0.000 0.492 374 R N 0.727 121.281 120.500 0.090 0.000 2.081 374 R HA -0.179 4.161 4.340 -0.001 0.000 0.235 374 R C 2.038 178.302 176.300 -0.060 0.000 1.131 374 R CA 1.604 57.694 56.100 -0.017 0.000 0.960 374 R CB -1.112 29.171 30.300 -0.029 0.000 0.856 374 R HN 0.313 nan 8.270 nan 0.000 0.436 375 L N 0.980 122.187 121.223 -0.026 0.000 2.017 375 L HA -0.087 4.252 4.340 -0.001 0.000 0.208 375 L C 2.261 178.969 176.870 -0.271 0.000 1.073 375 L CA 2.156 56.899 54.840 -0.161 0.000 0.745 375 L CB -0.717 41.254 42.059 -0.147 0.000 0.894 375 L HN 0.308 nan 8.230 nan 0.000 0.432 376 K N -0.360 119.897 120.400 -0.238 0.000 2.044 376 K HA -0.309 4.011 4.320 -0.001 0.000 0.210 376 K C 2.314 178.761 176.600 -0.254 0.000 1.049 376 K CA 2.077 58.189 56.287 -0.292 0.000 0.927 376 K CB -0.173 32.106 32.500 -0.369 0.000 0.713 376 K HN 0.201 nan 8.250 nan 0.000 0.443 377 K N 0.885 121.172 120.400 -0.188 0.000 2.057 377 K HA -0.095 4.225 4.320 -0.001 0.000 0.207 377 K C 1.943 178.421 176.600 -0.204 0.000 1.049 377 K CA 1.350 57.540 56.287 -0.161 0.000 0.931 377 K CB -0.161 32.281 32.500 -0.096 0.000 0.714 377 K HN 0.208 nan 8.250 nan 0.000 0.440 378 L N 0.127 121.214 121.223 -0.226 0.000 2.109 378 L HA -0.089 4.251 4.340 -0.001 0.000 0.207 378 L C 2.212 178.890 176.870 -0.319 0.000 1.086 378 L CA 0.810 55.493 54.840 -0.261 0.000 0.760 378 L CB -0.333 41.510 42.059 -0.361 0.000 0.910 378 L HN 0.162 nan 8.230 nan 0.000 0.437 379 L N -0.123 120.880 121.223 -0.365 0.000 2.141 379 L HA -0.204 4.136 4.340 -0.001 0.000 0.209 379 L C 2.664 179.370 176.870 -0.273 0.000 1.094 379 L CA 1.178 55.800 54.840 -0.364 0.000 0.763 379 L CB -0.454 41.343 42.059 -0.435 0.000 0.908 379 L HN 0.276 nan 8.230 nan 0.000 0.437 380 K N 0.164 120.405 120.400 -0.264 0.000 2.057 380 K HA -0.174 4.146 4.320 -0.001 0.000 0.206 380 K C 1.493 177.930 176.600 -0.271 0.000 1.050 380 K CA 1.657 57.805 56.287 -0.232 0.000 0.935 380 K CB 0.118 32.495 32.500 -0.205 0.000 0.715 380 K HN 0.188 nan 8.250 nan 0.000 0.439 381 D N -0.472 119.697 120.400 -0.384 0.000 2.213 381 D HA -0.059 4.580 4.640 -0.001 0.000 0.205 381 D C 0.901 176.748 176.300 -0.755 0.000 0.961 381 D CA 1.011 54.639 54.000 -0.619 0.000 0.853 381 D CB 0.194 40.438 40.800 -0.926 0.000 0.967 381 D HN 0.375 nan 8.370 nan 0.000 0.496 382 H N -1.181 117.776 119.070 -0.188 0.000 2.767 382 H HA 0.639 5.194 4.556 -0.001 0.000 0.260 382 H C -0.031 175.217 175.328 -0.134 0.000 1.172 382 H CA -0.148 55.806 56.048 -0.156 0.000 1.048 382 H CB 0.901 30.522 29.762 -0.235 0.000 1.697 382 H HN -0.016 nan 8.280 nan 0.000 0.606 383 A N 1.061 123.827 122.820 -0.090 0.000 2.485 383 A HA 0.726 5.046 4.320 -0.001 0.000 0.292 383 A C -0.373 177.145 177.584 -0.109 0.000 1.147 383 A CA -0.490 51.498 52.037 -0.082 0.000 0.750 383 A CB 1.744 20.688 19.000 -0.093 0.000 1.331 383 A HN 0.193 nan 8.150 nan 0.000 0.419 384 S N -0.447 115.183 115.700 -0.117 0.000 2.595 384 S HA 0.736 5.205 4.470 -0.001 0.000 0.281 384 S C -0.168 174.323 174.600 -0.180 0.000 1.117 384 S CA -0.412 57.708 58.200 -0.134 0.000 0.873 384 S CB 1.394 64.530 63.200 -0.107 0.000 1.108 384 S HN 1.006 nan 8.310 nan 0.000 0.477 385 S N 1.480 117.073 115.700 -0.179 0.000 2.600 385 S HA 0.630 5.099 4.470 -0.001 0.000 0.265 385 S C 0.112 174.565 174.600 -0.244 0.000 1.325 385 S CA -0.498 57.567 58.200 -0.224 0.000 1.002 385 S CB -0.018 63.077 63.200 -0.175 0.000 0.921 385 S HN 0.813 nan 8.310 nan 0.000 0.554 392 W N 3.845 125.058 121.300 -0.145 0.000 2.388 392 W HA 0.559 5.218 4.660 -0.001 0.000 0.308 392 W C -2.637 173.753 176.519 -0.215 0.000 1.263 392 W CA -1.813 55.414 57.345 -0.196 0.000 1.286 392 W CB 0.185 29.540 29.460 -0.175 0.000 1.294 392 W HN 0.144 nan 8.180 nan 0.000 0.493 393 P HA 0.140 nan 4.420 nan 0.000 0.273 393 P C -0.677 176.539 177.300 -0.141 0.000 1.250 393 P CA -0.305 62.679 63.100 -0.193 0.000 0.793 393 P CB 0.811 32.358 31.700 -0.255 0.000 1.011 394 V N 1.152 120.968 119.914 -0.163 0.000 2.459 394 V HA 0.308 4.427 4.120 -0.001 0.000 0.295 394 V C -0.065 176.012 176.094 -0.028 0.000 1.029 394 V CA -0.566 61.666 62.300 -0.114 0.000 0.874 394 V CB 1.956 33.718 31.823 -0.101 0.000 0.985 394 V HN 0.187 nan 8.190 nan 0.000 0.438 395 V N 3.604 123.529 119.914 0.019 0.000 2.495 395 V HA 0.832 4.952 4.120 -0.001 0.000 0.298 395 V C 0.508 176.674 176.094 0.119 0.000 1.031 395 V CA -0.307 62.065 62.300 0.120 0.000 0.871 395 V CB 1.793 33.725 31.823 0.182 0.000 0.988 395 V HN 0.969 nan 8.190 nan 0.000 0.432 396 G N 3.343 112.242 108.800 0.164 0.000 2.590 396 G HA2 0.634 4.593 3.960 -0.001 0.000 0.310 396 G HA3 0.634 4.593 3.960 -0.001 0.000 0.310 396 G C -1.319 173.586 174.900 0.008 0.000 1.347 396 G CA -0.339 44.867 45.100 0.177 0.000 0.963 396 G HN 0.471 nan 8.290 nan 0.000 0.494 397 Q N 1.725 121.369 119.800 -0.260 0.000 2.271 397 Q HA 0.630 4.969 4.340 -0.001 0.000 0.268 397 Q C -1.842 173.990 176.000 -0.280 0.000 1.021 397 Q CA -0.658 54.891 55.803 -0.423 0.000 0.802 397 Q CB 2.062 30.570 28.738 -0.383 0.000 1.282 397 Q HN 0.634 nan 8.270 nan 0.000 0.431 398 F N -0.133 119.735 119.950 -0.136 0.000 2.831 398 F HA 0.563 5.089 4.527 -0.000 0.000 0.318 398 F C 0.330 176.107 175.800 -0.039 0.000 1.174 398 F CA -0.484 57.473 58.000 -0.071 0.000 0.918 398 F CB 0.957 39.962 39.000 0.008 0.000 1.364 398 F HN 0.298 nan 8.300 nan 0.000 0.475 399 S N -1.206 114.611 115.700 0.194 0.000 2.666 399 S HA 0.496 4.966 4.470 -0.001 0.000 0.239 399 S C -0.138 174.621 174.600 0.266 0.000 1.031 399 S CA 0.170 58.431 58.200 0.101 0.000 1.015 399 S CB 0.105 63.226 63.200 -0.132 0.000 0.981 399 S HN 0.761 nan 8.310 nan 0.000 0.547 400 S N 0.272 116.132 115.700 0.266 0.000 2.556 400 S HA 0.752 5.221 4.470 -0.001 0.000 0.271 400 S C -1.680 172.832 174.600 -0.148 0.000 1.135 400 S CA -0.471 57.762 58.200 0.054 0.000 0.858 400 S CB 1.920 65.067 63.200 -0.087 0.000 1.114 400 S HN 0.270 nan 8.310 nan 0.000 0.468 401 V N 2.646 122.332 119.914 -0.379 0.000 2.525 401 V HA 0.679 4.799 4.120 -0.001 0.000 0.299 401 V C 0.861 176.714 176.094 -0.402 0.000 1.034 401 V CA -0.488 61.452 62.300 -0.600 0.000 0.863 401 V CB 1.250 32.358 31.823 -1.191 0.000 0.999 401 V HN 0.968 nan 8.190 nan 0.000 0.423 402 G N 1.793 110.389 108.800 -0.340 0.000 2.543 402 G HA2 0.422 4.381 3.960 -0.001 0.000 0.290 402 G HA3 0.422 4.381 3.960 -0.001 0.000 0.290 402 G C -0.042 174.742 174.900 -0.192 0.000 1.310 402 G CA -0.356 44.597 45.100 -0.245 0.000 1.025 402 G HN 0.712 nan 8.290 nan 0.000 0.502 403 S N -0.665 114.939 115.700 -0.160 0.000 2.416 403 S HA 0.232 4.702 4.470 -0.001 0.000 0.287 403 S C 1.191 175.704 174.600 -0.144 0.000 1.139 403 S CA -0.689 57.449 58.200 -0.104 0.000 1.058 403 S CB -0.096 63.055 63.200 -0.080 0.000 0.967 403 S HN 0.395 nan 8.310 nan 0.000 0.495 404 L N 4.746 125.927 121.223 -0.070 0.000 2.585 404 L HA 0.422 4.761 4.340 -0.001 0.000 0.226 404 L C 1.225 178.225 176.870 0.218 0.000 1.113 404 L CA 0.151 54.999 54.840 0.013 0.000 0.876 404 L CB -0.617 41.529 42.059 0.145 0.000 1.072 404 L HN 0.877 nan 8.230 nan 0.000 0.468 405 G N -0.929 108.008 108.800 0.228 0.000 2.392 405 G HA2 0.045 4.004 3.960 -0.001 0.000 0.677 405 G HA3 0.045 4.004 3.960 -0.001 0.000 0.677 405 G C 0.316 175.444 174.900 0.382 0.000 1.334 405 G CA -0.399 44.843 45.100 0.238 0.000 0.961 405 G HN -0.060 nan 8.290 nan 0.000 0.616 406 A N -0.298 122.642 122.820 0.199 0.000 2.076 406 A HA 0.392 4.712 4.320 -0.001 0.000 0.220 406 A C 1.124 178.720 177.584 0.019 0.000 1.160 406 A CA 2.833 54.970 52.037 0.167 0.000 0.653 406 A CB -0.586 18.448 19.000 0.058 0.000 0.801 406 A HN 2.091 nan 8.150 nan 0.000 0.455 407 D N -4.370 115.850 120.400 -0.300 0.000 2.665 407 D HA 0.281 4.920 4.640 -0.001 0.000 0.287 407 D C 0.384 175.956 176.300 -1.213 0.000 1.266 407 D CA -0.048 53.290 54.000 -1.103 0.000 0.830 407 D CB -0.005 40.441 40.800 -0.589 0.000 1.356 407 D HN 0.121 nan 8.370 nan 0.000 0.437 408 E N -0.256 119.007 120.200 -1.562 0.000 2.216 408 E HA -0.128 4.222 4.350 -0.001 0.000 0.192 408 E C 1.489 177.880 176.600 -0.349 0.000 0.988 408 E CA 1.075 56.861 56.400 -1.024 0.000 0.834 408 E CB -0.188 29.093 29.700 -0.699 0.000 0.772 408 E HN 0.367 nan 8.360 nan 0.000 0.479 409 S N 1.165 116.689 115.700 -0.295 0.000 2.465 409 S HA -0.126 4.343 4.470 -0.001 0.000 0.241 409 S C 1.744 176.296 174.600 -0.079 0.000 1.000 409 S CA 0.631 58.741 58.200 -0.150 0.000 0.964 409 S CB -0.193 62.931 63.200 -0.126 0.000 0.763 409 S HN 0.144 nan 8.310 nan 0.000 0.512 410 K N -0.838 119.521 120.400 -0.067 0.000 2.148 410 K HA -0.031 4.289 4.320 -0.001 0.000 0.204 410 K C 1.401 178.122 176.600 0.200 0.000 1.050 410 K CA 1.305 57.624 56.287 0.054 0.000 0.942 410 K CB -0.176 32.363 32.500 0.064 0.000 0.724 410 K HN 0.778 nan 8.250 nan 0.000 0.446 411 W N -1.187 120.100 121.300 -0.021 0.000 4.740 411 W HA 0.063 4.722 4.660 -0.002 0.000 0.160 411 W C 1.434 177.954 176.519 0.001 0.000 1.012 411 W CA -0.381 56.965 57.345 0.002 0.000 1.686 411 W CB -0.407 29.061 29.460 0.014 0.000 0.528 411 W HN -0.162 nan 8.180 nan 0.000 1.041 412 L N 1.639 122.975 121.223 0.189 0.000 1.971 412 L HA -0.171 4.169 4.340 -0.001 0.000 0.215 412 L C 1.902 178.675 176.870 -0.161 0.000 1.072 412 L CA 3.042 57.893 54.840 0.018 0.000 0.758 412 L CB -1.184 41.032 42.059 0.263 0.000 0.889 412 L HN 0.280 nan 8.230 nan 0.000 0.433 413 C N -0.938 118.293 119.300 -0.114 0.000 2.485 413 C HA 0.025 4.484 4.460 -0.001 0.000 0.277 413 C C 2.931 177.812 174.990 -0.182 0.000 1.376 413 C CA 0.576 59.516 59.018 -0.130 0.000 1.759 413 C CB -1.053 26.648 27.740 -0.064 0.000 1.970 413 C HN 0.812 nan 8.230 nan 0.000 0.509 414 S N 2.692 118.280 115.700 -0.186 0.000 2.326 414 S HA -0.156 4.313 4.470 -0.001 0.000 0.211 414 S C 1.669 176.118 174.600 -0.252 0.000 1.031 414 S CA 1.472 59.570 58.200 -0.171 0.000 0.985 414 S CB -0.774 62.371 63.200 -0.092 0.000 0.961 414 S HN 0.819 nan 8.310 nan 0.000 0.436 415 E N -0.108 119.875 120.200 -0.360 0.000 2.102 415 E HA 0.034 4.383 4.350 -0.001 0.000 0.190 415 E C 1.995 178.137 176.600 -0.764 0.000 0.971 415 E CA 0.378 56.527 56.400 -0.420 0.000 0.821 415 E CB -0.561 29.038 29.700 -0.167 0.000 0.777 415 E HN 0.455 nan 8.360 nan 0.000 0.460 416 F N 2.680 121.849 119.950 -1.302 0.000 2.051 416 F HA -0.055 4.471 4.527 -0.001 0.000 0.296 416 F C 2.341 177.665 175.800 -0.793 0.000 1.122 416 F CA 1.759 58.944 58.000 -1.359 0.000 1.201 416 F CB -0.159 37.782 39.000 -1.766 0.000 0.978 416 F HN -0.154 nan 8.300 nan 0.000 0.472 417 K N -0.100 119.918 120.400 -0.636 0.000 2.097 417 K HA -0.188 4.132 4.320 -0.001 0.000 0.206 417 K C 2.115 178.450 176.600 -0.442 0.000 1.049 417 K CA 1.411 57.388 56.287 -0.517 0.000 0.933 417 K CB -0.142 32.194 32.500 -0.274 0.000 0.717 417 K HN 0.126 nan 8.250 nan 0.000 0.442 418 E N 0.467 120.430 120.200 -0.396 0.000 2.058 418 E HA -0.154 4.195 4.350 -0.001 0.000 0.194 418 E C 2.092 178.482 176.600 -0.350 0.000 0.997 418 E CA 1.194 57.405 56.400 -0.315 0.000 0.801 418 E CB -0.302 29.231 29.700 -0.279 0.000 0.746 418 E HN 0.190 nan 8.360 nan 0.000 0.450 419 S N 0.329 115.764 115.700 -0.441 0.000 2.356 419 S HA -0.096 4.373 4.470 -0.001 0.000 0.223 419 S C 1.954 176.312 174.600 -0.402 0.000 1.032 419 S CA 1.144 59.098 58.200 -0.410 0.000 1.005 419 S CB -0.140 62.858 63.200 -0.338 0.000 0.867 419 S HN 0.281 nan 8.310 nan 0.000 0.449 420 M N 0.953 120.253 119.600 -0.501 0.000 2.296 420 M HA -0.060 4.420 4.480 -0.001 0.000 0.265 420 M C 1.695 177.951 176.300 -0.073 0.000 1.064 420 M CA 1.019 56.130 55.300 -0.316 0.000 1.109 420 M CB -0.747 31.577 32.600 -0.460 0.000 1.396 420 M HN 0.346 nan 8.290 nan 0.000 0.430 421 L N -2.436 118.690 121.223 -0.161 0.000 2.558 421 L HA 0.249 4.588 4.340 -0.001 0.000 0.225 421 L C 0.699 177.513 176.870 -0.093 0.000 1.128 421 L CA 0.192 54.978 54.840 -0.090 0.000 0.868 421 L CB -1.464 40.521 42.059 -0.123 0.000 1.006 421 L HN -0.182 nan 8.230 nan 0.000 0.454 422 T N 2.635 117.103 114.554 -0.144 0.000 2.940 422 T HA 0.464 4.813 4.350 -0.001 0.000 0.309 422 T C -0.157 174.466 174.700 -0.129 0.000 1.056 422 T CA 0.574 62.576 62.100 -0.163 0.000 1.137 422 T CB 0.418 69.151 68.868 -0.224 0.000 0.976 422 T HN 0.194 nan 8.240 nan 0.000 0.547 423 L N 2.389 123.528 121.223 -0.141 0.000 2.639 423 L HA 0.530 4.870 4.340 -0.001 0.000 0.264 423 L C 0.580 177.358 176.870 -0.153 0.000 0.948 423 L CA -0.738 54.019 54.840 -0.140 0.000 0.912 423 L CB 1.571 43.542 42.059 -0.146 0.000 1.294 423 L HN 1.005 nan 8.230 nan 0.000 0.412 436 P HA 0.497 nan 4.420 nan 0.000 0.276 436 P C -1.055 175.992 177.300 -0.421 0.000 1.235 436 P CA -0.334 62.596 63.100 -0.282 0.000 0.772 436 P CB 0.903 32.352 31.700 -0.417 0.000 0.871 437 L N 4.983 126.078 121.223 -0.213 0.000 2.305 437 L HA 0.438 4.778 4.340 -0.001 0.000 0.284 437 L C -1.544 175.383 176.870 0.094 0.000 1.013 437 L CA -0.765 54.046 54.840 -0.050 0.000 0.819 437 L CB 0.247 42.410 42.059 0.174 0.000 1.227 437 L HN 0.305 nan 8.230 nan 0.000 0.417 438 Y N 5.860 126.271 120.300 0.184 0.000 2.328 438 Y HA 0.575 5.125 4.550 -0.001 0.000 0.337 438 Y C -0.437 175.527 175.900 0.106 0.000 0.966 438 Y CA -1.099 57.036 58.100 0.058 0.000 1.136 438 Y CB 1.529 39.842 38.460 -0.244 0.000 1.170 438 Y HN 0.386 nan 8.280 nan 0.000 0.470 439 L N 5.508 126.984 121.223 0.422 0.000 2.322 439 L HA 0.557 4.896 4.340 -0.001 0.000 0.281 439 L C -0.628 176.246 176.870 0.007 0.000 1.014 439 L CA -0.728 54.286 54.840 0.290 0.000 0.815 439 L CB 1.730 44.096 42.059 0.512 0.000 1.247 439 L HN 0.593 nan 8.230 nan 0.000 0.421 440 I N 3.581 123.971 120.570 -0.300 0.000 2.339 440 I HA 0.368 4.537 4.170 -0.001 0.000 0.290 440 I C -1.135 174.598 176.117 -0.641 0.000 0.994 440 I CA -0.530 60.565 61.300 -0.343 0.000 1.191 440 I CB 1.280 39.076 38.000 -0.341 0.000 1.343 440 I HN 0.487 nan 8.210 nan 0.000 0.458 441 Y N 8.324 128.266 120.300 -0.595 0.000 2.442 441 Y HA 0.419 4.968 4.550 -0.000 0.000 0.330 441 Y C -2.763 173.089 175.900 -0.081 0.000 1.100 441 Y CA -2.105 55.641 58.100 -0.590 0.000 1.034 441 Y CB 2.396 40.268 38.460 -0.981 0.000 1.285 441 Y HN 0.362 nan 8.280 nan 0.000 0.440 442 P HA 0.069 nan 4.420 nan 0.000 0.265 442 P C -0.681 176.552 177.300 -0.111 0.000 1.193 442 P CA 0.300 63.201 63.100 -0.332 0.000 0.765 442 P CB 0.819 32.212 31.700 -0.513 0.000 0.823 443 S N 1.516 117.178 115.700 -0.064 0.000 2.655 443 S HA 0.158 4.628 4.470 -0.001 0.000 0.265 443 S C 1.325 175.907 174.600 -0.030 0.000 1.240 443 S CA -0.595 57.513 58.200 -0.153 0.000 0.986 443 S CB 0.138 63.022 63.200 -0.526 0.000 0.985 443 S HN 0.152 nan 8.310 nan 0.000 0.562 444 V N 0.883 120.803 119.914 0.010 0.000 2.343 444 V HA -0.111 4.008 4.120 -0.001 0.000 0.247 444 V C 2.854 178.934 176.094 -0.024 0.000 1.051 444 V CA 2.416 64.752 62.300 0.060 0.000 1.036 444 V CB -1.217 30.575 31.823 -0.051 0.000 0.654 444 V HN 0.959 nan 8.190 nan 0.000 0.451 445 E N 0.748 120.902 120.200 -0.076 0.000 2.110 445 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 445 E C 1.929 178.451 176.600 -0.129 0.000 0.988 445 E CA 1.764 58.109 56.400 -0.092 0.000 0.804 445 E CB -0.464 29.180 29.700 -0.095 0.000 0.745 445 E HN 0.740 nan 8.360 nan 0.000 0.458 446 N N -0.928 117.692 118.700 -0.134 0.000 2.104 446 N HA -0.155 4.584 4.740 -0.001 0.000 0.190 446 N C 1.726 177.107 175.510 -0.214 0.000 1.024 446 N CA 1.420 54.391 53.050 -0.132 0.000 0.853 446 N CB 0.037 38.468 38.487 -0.093 0.000 1.008 446 N HN 0.002 nan 8.380 nan 0.000 0.424 447 V N 1.240 120.983 119.914 -0.285 0.000 2.307 447 V HA -0.190 3.930 4.120 -0.001 0.000 0.245 447 V C 2.348 178.182 176.094 -0.434 0.000 1.045 447 V CA 1.401 63.425 62.300 -0.459 0.000 1.024 447 V CB -0.564 30.786 31.823 -0.789 0.000 0.651 447 V HN 0.292 nan 8.190 nan 0.000 0.449 448 R N 0.838 121.116 120.500 -0.370 0.000 2.103 448 R HA -0.201 4.139 4.340 -0.001 0.000 0.242 448 R C 2.073 178.109 176.300 -0.441 0.000 1.142 448 R CA 2.212 57.971 56.100 -0.567 0.000 0.960 448 R CB -0.414 29.688 30.300 -0.330 0.000 0.858 448 R HN 0.672 nan 8.270 nan 0.000 0.439 449 T N -1.391 112.991 114.554 -0.286 0.000 3.188 449 T HA 0.114 4.464 4.350 -0.001 0.000 0.250 449 T C 0.748 175.322 174.700 -0.210 0.000 1.077 449 T CA 0.036 61.998 62.100 -0.229 0.000 0.967 449 T CB 0.008 68.779 68.868 -0.161 0.000 1.006 449 T HN 0.282 nan 8.240 nan 0.000 0.552 450 S N 0.906 116.467 115.700 -0.233 0.000 2.617 450 S HA 0.329 4.798 4.470 -0.001 0.000 0.255 450 S C 1.335 175.838 174.600 -0.162 0.000 1.318 450 S CA -0.805 57.282 58.200 -0.189 0.000 0.978 450 S CB 0.257 63.321 63.200 -0.227 0.000 0.961 450 S HN 0.264 nan 8.310 nan 0.000 0.582 451 L N 0.264 121.419 121.223 -0.112 0.000 2.131 451 L HA -0.078 4.261 4.340 -0.001 0.000 0.210 451 L C 2.686 179.595 176.870 0.066 0.000 1.092 451 L CA 1.537 56.345 54.840 -0.055 0.000 0.759 451 L CB -0.537 41.490 42.059 -0.053 0.000 0.903 451 L HN 0.776 nan 8.230 nan 0.000 0.435 452 E N -0.790 119.424 120.200 0.023 0.000 2.340 452 E HA 0.143 4.492 4.350 -0.001 0.000 0.194 452 E C 1.135 177.818 176.600 0.139 0.000 0.996 452 E CA 0.376 56.843 56.400 0.112 0.000 0.869 452 E CB 0.298 29.994 29.700 -0.007 0.000 0.835 452 E HN 0.451 nan 8.360 nan 0.000 0.493 453 G N 0.501 109.266 108.800 -0.059 0.000 2.642 453 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.231 453 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.231 453 G C 0.251 175.003 174.900 -0.248 0.000 1.338 453 G CA 0.063 45.057 45.100 -0.177 0.000 0.883 453 G HN 0.155 nan 8.290 nan 0.000 0.570 454 Y N 1.207 121.421 120.300 -0.143 0.000 2.181 454 Y HA -0.053 4.496 4.550 -0.001 0.000 0.284 454 Y C 0.780 176.307 175.900 -0.622 0.000 1.179 454 Y CA 2.448 60.310 58.100 -0.396 0.000 1.179 454 Y CB -1.698 36.755 38.460 -0.011 0.000 0.973 454 Y HN 0.360 nan 8.280 nan 0.000 0.519 455 P HA -0.166 nan 4.420 nan 0.000 0.223 455 P C 1.296 178.525 177.300 -0.118 0.000 1.144 455 P CA 1.836 64.976 63.100 0.067 0.000 0.783 455 P CB -0.150 31.682 31.700 0.221 0.000 0.771 456 A N -0.052 122.602 122.820 -0.276 0.000 1.972 456 A HA -0.074 4.245 4.320 -0.001 0.000 0.219 456 A C 2.400 179.712 177.584 -0.453 0.000 1.169 456 A CA 1.817 53.658 52.037 -0.326 0.000 0.635 456 A CB -1.766 16.991 19.000 -0.404 0.000 0.810 456 A HN 0.297 nan 8.150 nan 0.000 0.446 457 G N -0.696 107.619 108.800 -0.807 0.000 2.498 457 G HA2 0.085 4.045 3.960 -0.001 0.000 0.219 457 G HA3 0.085 4.045 3.960 -0.001 0.000 0.219 457 G C 1.310 176.306 174.900 0.161 0.000 1.119 457 G CA 1.009 45.555 45.100 -0.924 0.000 0.766 457 G HN 0.678 nan 8.290 nan 0.000 0.552 458 G N 0.044 108.967 108.800 0.204 0.000 2.509 458 G HA2 0.018 3.978 3.960 -0.001 0.000 0.218 458 G HA3 0.018 3.978 3.960 -0.001 0.000 0.218 458 G C 1.500 176.660 174.900 0.434 0.000 1.124 458 G CA 1.014 46.447 45.100 0.555 0.000 0.776 458 G HN 0.392 nan 8.290 nan 0.000 0.547 459 S N -0.372 115.451 115.700 0.207 0.000 2.568 459 S HA 0.359 4.829 4.470 -0.001 0.000 0.232 459 S C 0.290 174.972 174.600 0.135 0.000 0.975 459 S CA -0.340 57.966 58.200 0.177 0.000 0.949 459 S CB 0.246 63.507 63.200 0.102 0.000 0.829 459 S HN 0.175 nan 8.310 nan 0.000 0.479 460 L N 2.796 124.093 121.223 0.124 0.000 2.581 460 L HA 0.381 4.721 4.340 -0.001 0.000 0.241 460 L C -2.960 174.028 176.870 0.196 0.000 1.265 460 L CA -1.946 52.987 54.840 0.155 0.000 0.954 460 L CB 0.995 43.081 42.059 0.045 0.000 1.269 460 L HN -0.129 nan 8.230 nan 0.000 0.475 461 P HA 0.113 nan 4.420 nan 0.000 0.276 461 P C -1.250 175.860 177.300 -0.317 0.000 1.235 461 P CA 0.034 62.590 63.100 -0.907 0.000 0.772 461 P CB 0.498 31.577 31.700 -1.036 0.000 0.871 462 Y N 2.265 122.274 120.300 -0.484 0.000 2.264 462 Y HA 0.258 4.807 4.550 -0.001 0.000 0.321 462 Y C -0.719 175.261 175.900 0.132 0.000 1.199 462 Y CA -1.318 56.738 58.100 -0.075 0.000 1.175 462 Y CB 0.777 39.291 38.460 0.090 0.000 1.213 462 Y HN 0.392 nan 8.280 nan 0.000 0.414 463 S N 4.406 120.282 115.700 0.293 0.000 2.580 463 S HA 0.251 4.720 4.470 -0.001 0.000 0.274 463 S C 1.172 175.769 174.600 -0.006 0.000 1.329 463 S CA -0.465 57.930 58.200 0.324 0.000 1.036 463 S CB 1.252 64.654 63.200 0.336 0.000 0.919 463 S HN 0.688 nan 8.310 nan 0.000 0.515 464 I N 2.355 122.919 120.570 -0.011 0.000 2.264 464 I HA -0.143 4.027 4.170 -0.001 0.000 0.248 464 I C 2.253 178.328 176.117 -0.070 0.000 1.111 464 I CA 1.688 62.927 61.300 -0.103 0.000 1.382 464 I CB -0.743 37.206 38.000 -0.085 0.000 1.060 464 I HN 0.833 nan 8.210 nan 0.000 0.418 465 Q N -0.081 119.711 119.800 -0.013 0.000 2.029 465 Q HA -0.219 4.121 4.340 -0.001 0.000 0.209 465 Q C 2.269 178.264 176.000 -0.009 0.000 0.999 465 Q CA 3.097 58.898 55.803 -0.004 0.000 0.857 465 Q CB -1.064 27.687 28.738 0.023 0.000 0.926 465 Q HN 0.483 nan 8.270 nan 0.000 0.415 466 T N 0.355 114.915 114.554 0.011 0.000 2.737 466 T HA -0.097 4.253 4.350 -0.001 0.000 0.265 466 T C 1.851 176.561 174.700 0.018 0.000 1.038 466 T CA 1.191 63.314 62.100 0.039 0.000 1.144 466 T CB -0.548 68.395 68.868 0.125 0.000 0.866 466 T HN 0.426 nan 8.240 nan 0.000 0.434 467 A N 2.352 125.098 122.820 -0.123 0.000 1.908 467 A HA -0.210 4.110 4.320 -0.001 0.000 0.218 467 A C 2.199 179.753 177.584 -0.050 0.000 1.181 467 A CA 2.025 53.962 52.037 -0.168 0.000 0.627 467 A CB -0.676 17.979 19.000 -0.576 0.000 0.818 467 A HN 0.788 nan 8.150 nan 0.000 0.445 468 E N 0.109 120.276 120.200 -0.056 0.000 2.338 468 E HA -0.176 4.173 4.350 -0.001 0.000 0.197 468 E C 1.258 177.847 176.600 -0.018 0.000 1.007 468 E CA 1.210 57.594 56.400 -0.027 0.000 0.849 468 E CB -0.254 29.431 29.700 -0.025 0.000 0.774 468 E HN 0.634 nan 8.360 nan 0.000 0.506 469 K N 0.678 121.068 120.400 -0.016 0.000 2.444 469 K HA -0.015 4.304 4.320 -0.001 0.000 0.193 469 K C 0.820 177.431 176.600 0.020 0.000 1.024 469 K CA 0.478 56.773 56.287 0.014 0.000 1.077 469 K CB 0.191 32.706 32.500 0.024 0.000 0.833 469 K HN 0.365 nan 8.250 nan 0.000 0.517 470 Q N -0.766 118.967 119.800 -0.113 0.000 2.303 470 Q HA 0.234 4.574 4.340 -0.001 0.000 0.303 470 Q C -0.193 175.355 176.000 -0.754 0.000 0.831 470 Q CA -0.297 55.272 55.803 -0.389 0.000 1.066 470 Q CB -0.012 28.430 28.738 -0.494 0.000 1.354 470 Q HN -0.080 nan 8.270 nan 0.000 0.394 471 N N 1.402 119.859 118.700 -0.406 0.000 2.430 471 N HA -0.134 4.606 4.740 -0.001 0.000 0.186 471 N C 1.283 176.516 175.510 -0.461 0.000 1.032 471 N CA 1.674 54.437 53.050 -0.479 0.000 0.893 471 N CB -0.071 38.355 38.487 -0.102 0.000 0.957 471 N HN 0.703 nan 8.380 nan 0.000 0.442 472 W N 0.716 121.891 121.300 -0.208 0.000 2.342 472 W HA -0.133 4.528 4.660 0.001 0.000 0.297 472 W C 1.581 178.050 176.519 -0.083 0.000 1.213 472 W CA 0.031 57.317 57.345 -0.098 0.000 1.251 472 W CB -1.106 28.341 29.460 -0.022 0.000 1.136 472 W HN -0.022 nan 8.180 nan 0.000 0.526 473 L N 1.989 122.598 121.223 -1.023 0.000 2.079 473 L HA -0.183 4.156 4.340 -0.001 0.000 0.210 473 L C 2.561 179.157 176.870 -0.457 0.000 1.081 473 L CA 2.241 56.566 54.840 -0.858 0.000 0.752 473 L CB -1.250 40.062 42.059 -1.245 0.000 0.896 473 L HN 0.064 nan 8.230 nan 0.000 0.433 474 H N -1.624 117.118 119.070 -0.547 0.000 2.543 474 H HA -0.050 4.506 4.556 -0.000 0.000 0.286 474 H C 2.196 177.348 175.328 -0.292 0.000 1.037 474 H CA 0.711 56.352 56.048 -0.678 0.000 1.250 474 H CB -0.121 29.405 29.762 -0.392 0.000 1.373 474 H HN 0.546 nan 8.280 nan 0.000 0.580 475 S N -0.015 115.680 115.700 -0.009 0.000 2.555 475 S HA -0.132 4.337 4.470 -0.001 0.000 0.230 475 S C 1.198 175.791 174.600 -0.012 0.000 0.978 475 S CA 0.476 58.668 58.200 -0.014 0.000 0.934 475 S CB -0.295 62.887 63.200 -0.031 0.000 0.766 475 S HN 0.445 nan 8.310 nan 0.000 0.533 476 Y N 0.609 120.976 120.300 0.113 0.000 2.466 476 Y HA 0.418 4.968 4.550 -0.001 0.000 0.272 476 Y C 0.529 176.727 175.900 0.497 0.000 1.169 476 Y CA -0.686 57.616 58.100 0.336 0.000 1.285 476 Y CB -0.014 38.694 38.460 0.414 0.000 1.078 476 Y HN 0.242 nan 8.280 nan 0.000 0.523 477 F N -0.180 119.766 119.950 -0.007 0.000 2.384 477 F HA 0.312 4.839 4.527 -0.000 0.000 0.338 477 F C 0.027 175.493 175.800 -0.556 0.000 1.103 477 F CA -0.715 57.106 58.000 -0.297 0.000 1.157 477 F CB 0.706 39.237 39.000 -0.783 0.000 1.167 477 F HN 0.009 nan 8.300 nan 0.000 0.529 478 H N 0.955 119.962 119.070 -0.106 0.000 2.768 478 H HA 0.307 4.862 4.556 -0.001 0.000 0.371 478 H C -0.790 174.666 175.328 0.214 0.000 1.151 478 H CA -1.083 54.999 56.048 0.057 0.000 1.165 478 H CB 1.534 31.290 29.762 -0.010 0.000 1.722 478 H HN 0.409 nan 8.280 nan 0.000 0.543 479 K N 1.015 121.651 120.400 0.394 0.000 2.276 479 K HA -0.012 4.307 4.320 -0.001 0.000 0.259 479 K C -0.293 176.384 176.600 0.129 0.000 1.001 479 K CA -0.309 56.137 56.287 0.266 0.000 0.927 479 K CB 1.116 33.683 32.500 0.112 0.000 0.969 479 K HN 0.506 nan 8.250 nan 0.000 0.490 480 W N 2.280 123.524 121.300 -0.093 0.000 2.335 480 W HA 0.213 4.873 4.660 -0.001 0.000 0.306 480 W C -0.879 175.564 176.519 -0.127 0.000 1.216 480 W CA -0.106 57.140 57.345 -0.166 0.000 1.237 480 W CB 1.203 30.530 29.460 -0.222 0.000 1.243 480 W HN 0.440 nan 8.180 nan 0.000 0.493 481 S N 4.617 119.795 115.700 -0.870 0.000 2.614 481 S HA 0.684 5.154 4.470 -0.001 0.000 0.275 481 S C -0.658 173.435 174.600 -0.844 0.000 1.161 481 S CA -0.194 57.598 58.200 -0.679 0.000 0.969 481 S CB 1.261 64.256 63.200 -0.341 0.000 1.059 481 S HN 0.732 nan 8.310 nan 0.000 0.482 482 A N 4.122 126.536 122.820 -0.677 0.000 3.045 482 A HA 0.410 4.729 4.320 -0.001 0.000 0.244 482 A C 0.940 178.329 177.584 -0.326 0.000 0.917 482 A CA -0.314 51.411 52.037 -0.520 0.000 1.075 482 A CB 0.090 18.759 19.000 -0.553 0.000 1.202 482 A HN 0.711 nan 8.150 nan 0.000 0.486 483 E N -0.136 119.904 120.200 -0.266 0.000 2.085 483 E HA -0.184 4.165 4.350 -0.001 0.000 0.194 483 E C 1.923 178.427 176.600 -0.159 0.000 0.994 483 E CA 1.869 58.150 56.400 -0.199 0.000 0.801 483 E CB -0.487 29.128 29.700 -0.142 0.000 0.743 483 E HN 0.592 nan 8.360 nan 0.000 0.453 484 T N 0.628 115.103 114.554 -0.131 0.000 2.737 484 T HA -0.154 4.196 4.350 -0.001 0.000 0.269 484 T C 1.684 176.368 174.700 -0.027 0.000 1.040 484 T CA 2.059 64.131 62.100 -0.046 0.000 1.142 484 T CB -0.085 68.766 68.868 -0.028 0.000 0.861 484 T HN 0.255 nan 8.240 nan 0.000 0.456 485 S N -1.143 114.443 115.700 -0.190 0.000 2.593 485 S HA 0.479 4.949 4.470 -0.001 0.000 0.236 485 S C 1.396 175.740 174.600 -0.427 0.000 0.991 485 S CA 0.491 58.545 58.200 -0.243 0.000 0.963 485 S CB 0.220 63.082 63.200 -0.563 0.000 0.865 485 S HN 0.944 nan 8.310 nan 0.000 0.488 486 G N 1.820 110.222 108.800 -0.663 0.000 2.221 486 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.265 486 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.265 486 G C 0.326 174.891 174.900 -0.558 0.000 1.041 486 G CA 0.247 44.672 45.100 -1.125 0.000 0.807 486 G HN 0.567 nan 8.290 nan 0.000 0.502 487 R N -0.466 119.845 120.500 -0.314 0.000 2.659 487 R HA 0.307 4.647 4.340 -0.001 0.000 0.418 487 R C 1.852 178.187 176.300 0.058 0.000 1.076 487 R CA 0.383 56.423 56.100 -0.101 0.000 1.093 487 R CB 0.282 30.575 30.300 -0.013 0.000 1.400 487 R HN 0.222 nan 8.270 nan 0.000 0.583 488 S N 0.911 116.562 115.700 -0.082 0.000 2.447 488 S HA -0.042 4.428 4.470 -0.001 0.000 0.233 488 S C 1.241 175.910 174.600 0.116 0.000 1.006 488 S CA 0.911 59.085 58.200 -0.045 0.000 0.957 488 S CB 0.010 63.117 63.200 -0.154 0.000 0.773 488 S HN 0.400 nan 8.310 nan 0.000 0.507 489 N N 1.119 119.832 118.700 0.022 0.000 2.280 489 N HA 0.213 4.952 4.740 -0.001 0.000 0.192 489 N C -0.082 175.400 175.510 -0.046 0.000 1.109 489 N CA 0.090 53.126 53.050 -0.024 0.000 0.855 489 N CB 0.395 38.839 38.487 -0.072 0.000 0.974 489 N HN 0.235 nan 8.380 nan 0.000 0.482 490 A N 1.761 124.582 122.820 0.002 0.000 2.444 490 A HA 0.388 4.708 4.320 -0.001 0.000 0.332 490 A C 0.525 178.003 177.584 -0.177 0.000 1.430 490 A CA -0.497 51.497 52.037 -0.070 0.000 0.975 490 A CB 0.157 19.130 19.000 -0.044 0.000 1.147 490 A HN -0.031 nan 8.150 nan 0.000 0.524 491 M N 3.900 123.315 119.600 -0.308 0.000 2.250 491 M HA 0.148 4.628 4.480 -0.001 0.000 0.337 491 M C -2.180 173.726 176.300 -0.656 0.000 1.161 491 M CA -2.146 52.817 55.300 -0.562 0.000 1.088 491 M CB -0.266 32.050 32.600 -0.474 0.000 1.639 491 M HN 0.378 nan 8.290 nan 0.000 0.447 492 P HA 0.089 nan 4.420 nan 0.000 0.281 492 P C -0.145 176.907 177.300 -0.415 0.000 1.252 492 P CA 0.296 62.853 63.100 -0.904 0.000 0.778 492 P CB 0.712 31.512 31.700 -1.500 0.000 0.895 493 H N 2.870 121.750 119.070 -0.316 0.000 3.233 493 H HA 0.304 4.859 4.556 -0.001 0.000 0.263 493 H C 0.451 175.727 175.328 -0.087 0.000 1.168 493 H CA -0.397 55.546 56.048 -0.175 0.000 1.159 493 H CB 0.769 30.436 29.762 -0.158 0.000 1.593 493 H HN 0.344 nan 8.280 nan 0.000 0.580 494 I N 2.314 122.870 120.570 -0.023 0.000 2.882 494 I HA 0.082 4.252 4.170 -0.001 0.000 0.286 494 I C -0.781 175.368 176.117 0.052 0.000 1.139 494 I CA -0.041 61.306 61.300 0.079 0.000 1.379 494 I CB 0.424 38.541 38.000 0.194 0.000 1.410 494 I HN 0.035 nan 8.210 nan 0.000 0.594 495 K N 4.401 124.888 120.400 0.145 0.000 2.397 495 K HA 0.514 4.833 4.320 -0.001 0.000 0.253 495 K C -1.063 175.646 176.600 0.182 0.000 0.932 495 K CA -0.616 55.755 56.287 0.141 0.000 0.795 495 K CB 2.109 34.751 32.500 0.237 0.000 1.159 495 K HN 0.656 nan 8.250 nan 0.000 0.424 496 T N -1.087 113.453 114.554 -0.024 0.000 2.916 496 T HA 0.687 5.037 4.350 -0.001 0.000 0.305 496 T C -1.226 173.221 174.700 -0.422 0.000 1.119 496 T CA -0.835 61.221 62.100 -0.073 0.000 1.008 496 T CB 0.641 69.556 68.868 0.078 0.000 1.129 496 T HN 0.380 nan 8.240 nan 0.000 0.480 497 Y N 1.680 121.957 120.300 -0.038 0.000 2.492 497 Y HA 0.765 5.315 4.550 -0.001 0.000 0.346 497 Y C 0.079 175.841 175.900 -0.230 0.000 0.997 497 Y CA -1.174 56.955 58.100 0.050 0.000 1.025 497 Y CB 2.417 41.056 38.460 0.298 0.000 1.263 497 Y HN 1.097 nan 8.280 nan 0.000 0.454 498 M N 1.022 120.432 119.600 -0.317 0.000 2.833 498 M HA 0.725 5.204 4.480 -0.001 0.000 0.270 498 M C -1.935 173.840 176.300 -0.874 0.000 1.209 498 M CA -0.980 53.837 55.300 -0.804 0.000 0.826 498 M CB 2.658 35.035 32.600 -0.370 0.000 1.657 498 M HN 0.484 nan 8.290 nan 0.000 0.492 499 R N 1.430 121.332 120.500 -0.996 0.000 2.494 499 R HA 0.611 4.950 4.340 -0.001 0.000 0.284 499 R C -2.941 173.239 176.300 -0.201 0.000 1.525 499 R CA -1.308 54.427 56.100 -0.609 0.000 1.460 499 R CB 0.964 30.764 30.300 -0.834 0.000 1.134 499 R HN 0.410 nan 8.270 nan 0.000 0.592 500 P HA 0.195 nan 4.420 nan 0.000 0.279 500 P C -0.608 176.342 177.300 -0.583 0.000 1.252 500 P CA -0.443 62.506 63.100 -0.253 0.000 0.811 500 P CB 1.210 32.815 31.700 -0.159 0.000 1.035 501 S N 1.113 116.176 115.700 -1.063 0.000 2.608 501 S HA 0.211 4.681 4.470 -0.001 0.000 0.261 501 S C -1.683 172.211 174.600 -1.178 0.000 1.314 501 S CA -0.818 56.253 58.200 -1.881 0.000 0.992 501 S CB -0.675 61.522 63.200 -1.671 0.000 0.935 501 S HN 0.259 nan 8.310 nan 0.000 0.564 502 P HA -0.139 nan 4.420 nan 0.000 0.217 502 P C 0.582 177.595 177.300 -0.479 0.000 1.148 502 P CA 1.630 64.382 63.100 -0.580 0.000 0.834 502 P CB -0.181 31.318 31.700 -0.335 0.000 0.783 503 D N -2.613 117.551 120.400 -0.393 0.000 2.368 503 D HA -0.004 4.636 4.640 -0.001 0.000 0.218 503 D C 0.259 176.570 176.300 0.020 0.000 1.112 503 D CA -0.671 53.256 54.000 -0.123 0.000 0.834 503 D CB -1.111 39.641 40.800 -0.081 0.000 0.953 503 D HN 0.123 nan 8.370 nan 0.000 0.505 504 F N 0.244 120.078 119.950 -0.194 0.000 3.006 504 F HA -0.310 4.217 4.527 -0.001 0.000 0.289 504 F C 1.727 177.447 175.800 -0.133 0.000 0.772 504 F CA 0.833 58.741 58.000 -0.153 0.000 1.162 504 F CB -2.425 36.521 39.000 -0.089 0.000 1.382 504 F HN 0.205 nan 8.300 nan 0.000 0.406 505 S N -0.934 114.732 115.700 -0.057 0.000 2.478 505 S HA 0.080 4.550 4.470 -0.001 0.000 0.222 505 S C 0.661 175.237 174.600 -0.041 0.000 1.008 505 S CA 0.645 58.825 58.200 -0.032 0.000 0.928 505 S CB 0.275 63.448 63.200 -0.045 0.000 0.781 505 S HN 0.605 nan 8.310 nan 0.000 0.518 506 K N 0.704 121.032 120.400 -0.120 0.000 2.469 506 K HA 0.733 5.053 4.320 -0.001 0.000 0.268 506 K C -1.196 175.363 176.600 -0.069 0.000 1.027 506 K CA -1.279 54.980 56.287 -0.046 0.000 0.893 506 K CB 1.504 34.003 32.500 -0.002 0.000 1.460 506 K HN 0.301 nan 8.250 nan 0.000 0.449 507 I N -3.189 117.423 120.570 0.070 0.000 2.769 507 I HA 0.563 4.733 4.170 -0.001 0.000 0.298 507 I C 0.272 176.476 176.117 0.145 0.000 1.128 507 I CA -1.060 60.288 61.300 0.080 0.000 1.031 507 I CB 2.397 40.414 38.000 0.029 0.000 1.235 507 I HN 0.776 nan 8.210 nan 0.000 0.423 508 A N 4.663 127.571 122.820 0.147 0.000 2.072 508 A HA 0.279 4.598 4.320 -0.001 0.000 0.216 508 A C 0.312 177.965 177.584 0.116 0.000 1.156 508 A CA 0.764 52.839 52.037 0.064 0.000 0.701 508 A CB -0.035 18.972 19.000 0.011 0.000 0.816 508 A HN 0.927 nan 8.150 nan 0.000 0.458 509 W N -4.720 116.611 121.300 0.052 0.000 2.986 509 W HA 0.570 5.229 4.660 -0.001 0.000 0.345 509 W C -2.283 174.336 176.519 0.166 0.000 1.191 509 W CA -1.549 55.863 57.345 0.112 0.000 1.170 509 W CB 0.129 29.627 29.460 0.064 0.000 1.438 509 W HN 0.036 nan 8.180 nan 0.000 0.567 510 F N 2.378 122.579 119.950 0.418 0.000 2.615 510 F HA 0.673 5.200 4.527 -0.000 0.000 0.312 510 F C -2.000 174.087 175.800 0.479 0.000 1.119 510 F CA -0.938 57.143 58.000 0.135 0.000 0.979 510 F CB 1.868 40.430 39.000 -0.730 0.000 1.266 510 F HN 0.351 nan 8.300 nan 0.000 0.444 511 L N 7.151 128.470 121.223 0.159 0.000 2.409 511 L HA 0.804 5.143 4.340 -0.001 0.000 0.272 511 L C -1.961 175.052 176.870 0.239 0.000 0.980 511 L CA -0.775 54.272 54.840 0.345 0.000 0.826 511 L CB 1.754 44.076 42.059 0.438 0.000 1.268 511 L HN 0.510 nan 8.230 nan 0.000 0.407 512 V N 5.168 125.349 119.914 0.446 0.000 2.513 512 V HA 0.901 5.021 4.120 -0.001 0.000 0.299 512 V C -0.463 175.859 176.094 0.380 0.000 1.035 512 V CA 0.599 63.187 62.300 0.480 0.000 0.889 512 V CB 1.745 33.992 31.823 0.706 0.000 0.988 512 V HN 1.082 nan 8.190 nan 0.000 0.440 513 T N 2.429 117.192 114.554 0.347 0.000 2.739 513 T HA 0.312 4.661 4.350 -0.001 0.000 0.303 513 T C 0.687 175.492 174.700 0.176 0.000 1.389 513 T CA 0.232 62.471 62.100 0.231 0.000 1.001 513 T CB 1.539 70.538 68.868 0.218 0.000 1.436 513 T HN 1.098 nan 8.240 nan 0.000 0.500 514 S N 0.556 116.296 115.700 0.066 0.000 2.548 514 S HA 0.446 4.915 4.470 -0.001 0.000 0.215 514 S C 0.956 175.635 174.600 0.131 0.000 0.976 514 S CA 0.236 58.452 58.200 0.026 0.000 0.908 514 S CB -0.212 62.919 63.200 -0.116 0.000 0.781 514 S HN 1.049 nan 8.310 nan 0.000 0.519 515 A N 2.583 125.427 122.820 0.040 0.000 2.396 515 A HA 0.461 4.780 4.320 -0.001 0.000 0.279 515 A C 0.416 178.104 177.584 0.175 0.000 1.165 515 A CA -0.612 51.356 52.037 -0.115 0.000 0.824 515 A CB 0.021 18.566 19.000 -0.758 0.000 1.100 515 A HN 0.414 nan 8.150 nan 0.000 0.516 516 N N 0.662 119.406 118.700 0.073 0.000 2.374 516 N HA 0.188 4.927 4.740 -0.001 0.000 0.284 516 N C -0.391 175.180 175.510 0.102 0.000 1.280 516 N CA -0.432 52.694 53.050 0.128 0.000 0.963 516 N CB 0.338 38.794 38.487 -0.052 0.000 1.141 516 N HN 0.539 nan 8.380 nan 0.000 0.565 517 L N 1.185 122.236 121.223 -0.287 0.000 2.387 517 L HA 0.191 4.530 4.340 -0.001 0.000 0.267 517 L C -0.297 176.344 176.870 -0.382 0.000 1.197 517 L CA 0.252 54.806 54.840 -0.476 0.000 1.070 517 L CB -1.112 40.189 42.059 -1.263 0.000 1.349 517 L HN 0.547 nan 8.230 nan 0.000 0.422 518 S N 1.011 116.575 115.700 -0.226 0.000 2.570 518 S HA 0.466 4.935 4.470 -0.001 0.000 0.270 518 S C 0.548 174.875 174.600 -0.455 0.000 1.149 518 S CA -0.920 57.045 58.200 -0.391 0.000 0.837 518 S CB 1.449 64.466 63.200 -0.305 0.000 1.124 518 S HN 0.389 nan 8.310 nan 0.000 0.465 519 K N 0.838 120.806 120.400 -0.720 0.000 2.097 519 K HA 0.057 4.377 4.320 -0.001 0.000 0.205 519 K C 2.342 178.815 176.600 -0.212 0.000 1.050 519 K CA 1.313 57.208 56.287 -0.653 0.000 0.938 519 K CB -0.568 31.475 32.500 -0.760 0.000 0.718 519 K HN 0.701 nan 8.250 nan 0.000 0.442 520 A N 1.591 124.284 122.820 -0.211 0.000 1.917 520 A HA -0.213 4.106 4.320 -0.001 0.000 0.219 520 A C 2.355 179.876 177.584 -0.105 0.000 1.182 520 A CA 2.189 54.150 52.037 -0.127 0.000 0.633 520 A CB -0.734 18.187 19.000 -0.132 0.000 0.819 520 A HN 0.354 nan 8.150 nan 0.000 0.448 521 A N -2.559 120.175 122.820 -0.144 0.000 1.903 521 A HA 0.034 4.354 4.320 -0.001 0.000 0.213 521 A C 1.893 179.363 177.584 -0.189 0.000 1.185 521 A CA 1.074 52.978 52.037 -0.222 0.000 0.628 521 A CB -0.571 18.228 19.000 -0.335 0.000 0.830 521 A HN 0.725 nan 8.150 nan 0.000 0.446 522 W N -1.054 120.299 121.300 0.089 0.000 2.872 522 W HA 0.413 5.072 4.660 -0.001 0.000 0.266 522 W C 1.048 177.822 176.519 0.424 0.000 1.276 522 W CA 0.999 58.520 57.345 0.294 0.000 1.471 522 W CB 0.462 30.188 29.460 0.443 0.000 1.071 522 W HN 0.625 nan 8.180 nan 0.000 0.619 523 G N 0.742 109.857 108.800 0.524 0.000 2.650 523 G HA2 0.325 4.284 3.960 -0.001 0.000 0.686 523 G HA3 0.325 4.284 3.960 -0.001 0.000 0.686 523 G C -1.311 173.960 174.900 0.619 0.000 1.205 523 G CA -0.728 44.641 45.100 0.448 0.000 0.781 523 G HN 0.556 nan 8.290 nan 0.000 0.648 524 A N 1.429 124.493 122.820 0.407 0.000 2.427 524 A HA 0.802 5.121 4.320 -0.001 0.000 0.298 524 A C 0.020 177.788 177.584 0.306 0.000 1.036 524 A CA -0.581 51.719 52.037 0.438 0.000 0.701 524 A CB 1.255 20.356 19.000 0.169 0.000 1.250 524 A HN 1.425 nan 8.150 nan 0.000 0.412 525 L N 1.921 123.353 121.223 0.349 0.000 2.456 525 L HA 0.271 4.611 4.340 -0.001 0.000 0.272 525 L C 0.544 177.493 176.870 0.132 0.000 1.189 525 L CA 0.531 55.495 54.840 0.206 0.000 0.846 525 L CB 0.595 42.794 42.059 0.234 0.000 1.111 525 L HN 0.796 nan 8.230 nan 0.000 0.475 526 E N 2.063 122.305 120.200 0.070 0.000 2.392 526 E HA 0.315 4.665 4.350 -0.001 0.000 0.269 526 E C -0.987 175.628 176.600 0.025 0.000 0.924 526 E CA -1.075 55.352 56.400 0.044 0.000 0.784 526 E CB 1.753 31.466 29.700 0.021 0.000 1.292 526 E HN 0.288 nan 8.360 nan 0.000 0.447 527 K N 2.014 122.426 120.400 0.020 0.000 4.007 527 K HA -0.248 4.071 4.320 -0.001 0.000 0.279 527 K C -0.642 175.969 176.600 0.018 0.000 0.919 527 K CA 0.323 56.618 56.287 0.012 0.000 0.800 527 K CB -1.221 31.279 32.500 -0.000 0.000 1.572 527 K HN 0.637 nan 8.250 nan 0.000 0.443 528 N N -0.125 118.592 118.700 0.027 0.000 2.705 528 N HA -0.200 4.540 4.740 -0.001 0.000 0.255 528 N C 0.684 176.217 175.510 0.038 0.000 1.008 528 N CA 2.022 55.091 53.050 0.031 0.000 0.742 528 N CB -1.226 37.274 38.487 0.022 0.000 0.906 528 N HN 0.950 nan 8.380 nan 0.000 0.541 529 G N -1.458 107.374 108.800 0.053 0.000 2.203 529 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.263 529 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.263 529 G C 0.884 175.800 174.900 0.027 0.000 1.012 529 G CA 1.494 46.635 45.100 0.068 0.000 0.749 529 G HN 1.010 nan 8.290 nan 0.000 0.512 530 T N -3.747 110.809 114.554 0.002 0.000 3.022 530 T HA 0.448 4.798 4.350 -0.001 0.000 0.250 530 T C 0.672 175.342 174.700 -0.051 0.000 1.060 530 T CA 0.968 63.056 62.100 -0.020 0.000 1.013 530 T CB 0.716 69.579 68.868 -0.009 0.000 0.982 530 T HN 0.615 nan 8.240 nan 0.000 0.508 531 Q N 0.592 120.363 119.800 -0.048 0.000 2.285 531 Q HA 0.590 4.930 4.340 -0.001 0.000 0.269 531 Q C -2.132 173.839 176.000 -0.049 0.000 1.030 531 Q CA -1.058 54.714 55.803 -0.053 0.000 0.788 531 Q CB 1.918 30.633 28.738 -0.039 0.000 1.266 531 Q HN 0.254 nan 8.270 nan 0.000 0.438 532 L N 4.627 125.819 121.223 -0.052 0.000 2.265 532 L HA 0.478 4.817 4.340 -0.001 0.000 0.289 532 L C -1.118 175.809 176.870 0.096 0.000 1.033 532 L CA -0.084 54.759 54.840 0.005 0.000 0.814 532 L CB 1.409 43.416 42.059 -0.087 0.000 1.203 532 L HN 0.746 nan 8.230 nan 0.000 0.423 533 M N 6.811 126.464 119.600 0.088 0.000 2.129 533 M HA 0.448 4.928 4.480 -0.001 0.000 0.348 533 M C -1.364 174.992 176.300 0.093 0.000 1.116 533 M CA -0.283 55.044 55.300 0.045 0.000 1.022 533 M CB 0.843 33.444 32.600 0.003 0.000 1.599 533 M HN 0.557 nan 8.290 nan 0.000 0.449 534 I N 5.165 125.786 120.570 0.085 0.000 2.465 534 I HA 0.356 4.526 4.170 -0.001 0.000 0.291 534 I C 0.839 176.934 176.117 -0.038 0.000 1.014 534 I CA -0.443 60.896 61.300 0.066 0.000 1.093 534 I CB 2.075 40.156 38.000 0.135 0.000 1.267 534 I HN 0.715 nan 8.210 nan 0.000 0.431 535 R N 2.090 122.557 120.500 -0.055 0.000 2.237 535 R HA 0.239 4.579 4.340 -0.001 0.000 0.195 535 R C 0.089 176.321 176.300 -0.114 0.000 0.956 535 R CA 0.287 56.345 56.100 -0.070 0.000 1.029 535 R CB 0.365 30.652 30.300 -0.020 0.000 0.972 535 R HN 0.541 nan 8.270 nan 0.000 0.493 536 S N -0.780 114.834 115.700 -0.143 0.000 2.671 536 S HA 0.437 4.907 4.470 -0.001 0.000 0.299 536 S C -1.213 173.244 174.600 -0.239 0.000 1.116 536 S CA -0.735 57.384 58.200 -0.135 0.000 0.912 536 S CB 1.154 64.309 63.200 -0.074 0.000 1.130 536 S HN 0.011 nan 8.310 nan 0.000 0.501 537 Y N 1.456 121.704 120.300 -0.087 0.000 2.313 537 Y HA 0.522 5.072 4.550 -0.000 0.000 0.332 537 Y C 0.825 176.678 175.900 -0.078 0.000 1.071 537 Y CA -0.163 57.884 58.100 -0.089 0.000 1.169 537 Y CB 0.790 39.180 38.460 -0.118 0.000 1.192 537 Y HN 0.453 nan 8.280 nan 0.000 0.487 538 E N 2.729 122.970 120.200 0.068 0.000 2.413 538 E HA 0.603 4.953 4.350 -0.001 0.000 0.277 538 E C -1.860 174.685 176.600 -0.092 0.000 0.958 538 E CA -1.020 55.358 56.400 -0.037 0.000 0.779 538 E CB 3.239 32.842 29.700 -0.162 0.000 1.278 538 E HN 0.424 nan 8.360 nan 0.000 0.456 539 L N 0.100 121.239 121.223 -0.140 0.000 2.565 539 L HA 0.712 5.052 4.340 -0.001 0.000 0.261 539 L C -0.825 175.990 176.870 -0.092 0.000 0.932 539 L CA 0.011 54.728 54.840 -0.205 0.000 0.878 539 L CB 2.080 43.929 42.059 -0.348 0.000 1.333 539 L HN 0.668 nan 8.230 nan 0.000 0.409 540 G N 2.119 110.883 108.800 -0.060 0.000 2.708 540 G HA2 0.689 4.649 3.960 -0.001 0.000 0.289 540 G HA3 0.689 4.649 3.960 -0.001 0.000 0.289 540 G C -1.684 173.212 174.900 -0.006 0.000 1.416 540 G CA -0.146 44.974 45.100 0.033 0.000 0.829 540 G HN 0.996 nan 8.290 nan 0.000 0.480 541 V N -1.646 118.253 119.914 -0.024 0.000 2.604 541 V HA 0.833 4.953 4.120 -0.001 0.000 0.305 541 V C -0.789 175.167 176.094 -0.230 0.000 1.043 541 V CA -1.154 60.994 62.300 -0.253 0.000 0.888 541 V CB 1.407 32.812 31.823 -0.696 0.000 0.995 541 V HN 0.814 nan 8.190 nan 0.000 0.429 542 L N 4.927 126.036 121.223 -0.191 0.000 2.282 542 L HA 0.731 5.070 4.340 -0.001 0.000 0.288 542 L C -0.997 175.843 176.870 -0.051 0.000 1.033 542 L CA -0.180 54.652 54.840 -0.012 0.000 0.807 542 L CB 1.027 43.099 42.059 0.021 0.000 1.209 542 L HN 0.627 nan 8.230 nan 0.000 0.423 543 F N 6.047 126.197 119.950 0.334 0.000 2.385 543 F HA 0.519 5.046 4.527 -0.001 0.000 0.360 543 F C -0.207 175.928 175.800 0.559 0.000 1.122 543 F CA -0.427 57.841 58.000 0.447 0.000 1.090 543 F CB 0.963 40.218 39.000 0.424 0.000 1.150 543 F HN 0.217 nan 8.300 nan 0.000 0.472 544 L N 5.871 127.492 121.223 0.663 0.000 2.356 544 L HA 0.357 4.696 4.340 -0.001 0.000 0.277 544 L C -1.753 175.347 176.870 0.382 0.000 0.996 544 L CA -1.914 53.180 54.840 0.424 0.000 0.822 544 L CB 2.424 44.651 42.059 0.280 0.000 1.256 544 L HN 0.308 nan 8.230 nan 0.000 0.413 545 P HA -0.194 nan 4.420 nan 0.000 0.216 545 P C 1.570 178.922 177.300 0.087 0.000 1.150 545 P CA 1.290 64.248 63.100 -0.237 0.000 0.843 545 P CB 0.252 31.610 31.700 -0.570 0.000 0.787 546 S N -0.538 115.213 115.700 0.086 0.000 2.419 546 S HA -0.134 4.336 4.470 -0.001 0.000 0.233 546 S C 2.040 176.730 174.600 0.150 0.000 1.016 546 S CA 1.167 59.433 58.200 0.109 0.000 0.974 546 S CB -1.383 61.883 63.200 0.110 0.000 0.786 546 S HN 0.140 nan 8.310 nan 0.000 0.492 547 A N 1.245 124.195 122.820 0.216 0.000 2.119 547 A HA 0.342 4.661 4.320 -0.001 0.000 0.217 547 A C 2.010 179.689 177.584 0.157 0.000 1.153 547 A CA 0.770 52.908 52.037 0.170 0.000 0.692 547 A CB -0.490 18.618 19.000 0.179 0.000 0.799 547 A HN 0.588 nan 8.150 nan 0.000 0.458 548 L N -1.760 119.596 121.223 0.222 0.000 2.640 548 L HA 0.273 4.612 4.340 -0.001 0.000 0.230 548 L C 1.466 178.421 176.870 0.141 0.000 1.123 548 L CA 0.496 55.449 54.840 0.189 0.000 0.900 548 L CB -0.078 42.154 42.059 0.288 0.000 1.146 548 L HN 0.517 nan 8.230 nan 0.000 0.484 549 G N 0.993 109.866 108.800 0.121 0.000 2.136 549 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.242 549 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.242 549 G C 0.034 174.984 174.900 0.085 0.000 0.989 549 G CA 0.094 45.246 45.100 0.087 0.000 0.682 549 G HN 0.240 nan 8.290 nan 0.000 0.522 550 L N -0.734 120.551 121.223 0.103 0.000 2.335 550 L HA 0.628 4.967 4.340 -0.001 0.000 0.268 550 L C 0.789 177.662 176.870 0.005 0.000 1.016 550 L CA -1.059 53.826 54.840 0.075 0.000 0.805 550 L CB 0.892 43.035 42.059 0.139 0.000 1.311 550 L HN -0.101 nan 8.230 nan 0.000 0.456 551 D N -0.866 119.526 120.400 -0.013 0.000 2.423 551 D HA 0.090 4.730 4.640 -0.001 0.000 0.208 551 D C 0.119 176.361 176.300 -0.097 0.000 1.068 551 D CA 0.578 54.550 54.000 -0.046 0.000 0.860 551 D CB 0.971 41.762 40.800 -0.016 0.000 0.992 551 D HN 0.538 nan 8.370 nan 0.000 0.504 552 S N -0.835 114.798 115.700 -0.112 0.000 2.587 552 S HA 0.538 5.008 4.470 -0.001 0.000 0.269 552 S C -1.326 173.218 174.600 -0.094 0.000 1.154 552 S CA -0.961 57.154 58.200 -0.142 0.000 0.824 552 S CB 0.956 64.206 63.200 0.083 0.000 1.118 552 S HN -0.048 nan 8.310 nan 0.000 0.462 553 F N 1.133 121.176 119.950 0.154 0.000 2.480 553 F HA 0.598 5.125 4.527 -0.001 0.000 0.329 553 F C 0.519 176.376 175.800 0.095 0.000 1.091 553 F CA -1.017 57.073 58.000 0.151 0.000 0.972 553 F CB 1.829 40.912 39.000 0.139 0.000 1.150 553 F HN 0.662 nan 8.300 nan 0.000 0.467 554 K N 1.786 122.357 120.400 0.285 0.000 2.237 554 K HA 0.419 4.739 4.320 -0.001 0.000 0.270 554 K C -0.900 175.775 176.600 0.126 0.000 1.015 554 K CA -0.443 55.936 56.287 0.153 0.000 0.949 554 K CB 1.050 33.616 32.500 0.110 0.000 0.976 554 K HN 0.468 nan 8.250 nan 0.000 0.472 555 V N 4.799 124.756 119.914 0.072 0.000 2.530 555 V HA 0.056 4.176 4.120 -0.001 0.000 0.282 555 V C 0.408 176.504 176.094 0.003 0.000 1.048 555 V CA -0.309 62.015 62.300 0.039 0.000 0.997 555 V CB 1.039 32.883 31.823 0.034 0.000 0.987 555 V HN 0.718 nan 8.190 nan 0.000 0.477 556 K N 4.230 124.603 120.400 -0.045 0.000 2.315 556 K HA 0.234 4.553 4.320 -0.001 0.000 0.291 556 K C 1.374 177.952 176.600 -0.036 0.000 1.074 556 K CA 0.475 56.717 56.287 -0.075 0.000 0.936 556 K CB 0.956 33.344 32.500 -0.187 0.000 1.049 556 K HN 0.882 nan 8.250 nan 0.000 0.471 557 Q N 3.040 122.829 119.800 -0.018 0.000 2.077 557 Q HA -0.165 4.175 4.340 -0.001 0.000 0.206 557 Q C 1.078 177.085 176.000 0.011 0.000 0.989 557 Q CA 2.478 58.278 55.803 -0.005 0.000 0.853 557 Q CB -0.725 28.010 28.738 -0.005 0.000 0.907 557 Q HN 0.692 nan 8.270 nan 0.000 0.418 558 K N -0.232 120.178 120.400 0.017 0.000 2.572 558 K HA 0.613 4.933 4.320 -0.001 0.000 0.244 558 K C -0.469 176.177 176.600 0.078 0.000 0.965 558 K CA -0.652 55.669 56.287 0.057 0.000 0.943 558 K CB -0.042 32.484 32.500 0.043 0.000 1.154 558 K HN 0.490 nan 8.250 nan 0.000 0.447 569 T N -1.877 112.796 114.554 0.198 0.000 2.797 569 T HA 0.674 5.023 4.350 -0.001 0.000 0.279 569 T C -0.604 174.052 174.700 -0.073 0.000 0.991 569 T CA -0.571 61.589 62.100 0.101 0.000 0.979 569 T CB 1.098 69.981 68.868 0.026 0.000 0.943 569 T HN 0.566 nan 8.240 nan 0.000 0.444 570 F N 6.024 125.732 119.950 -0.403 0.000 2.410 570 F HA 0.436 4.963 4.527 -0.000 0.000 0.348 570 F C -1.851 173.569 175.800 -0.634 0.000 1.106 570 F CA -2.483 54.969 58.000 -0.913 0.000 1.163 570 F CB 1.485 39.849 39.000 -1.061 0.000 1.129 570 F HN 0.416 nan 8.300 nan 0.000 0.516 571 P HA 0.022 nan 4.420 nan 0.000 0.244 571 P C -0.626 176.574 177.300 -0.166 0.000 1.769 571 P CA 0.154 62.777 63.100 -0.794 0.000 1.102 571 P CB 0.180 31.134 31.700 -1.243 0.000 1.937 572 V N 6.702 126.623 119.914 0.011 0.000 2.446 572 V HA 0.030 4.150 4.120 -0.001 0.000 0.276 572 V C -0.659 175.504 176.094 0.115 0.000 1.030 572 V CA -0.725 61.591 62.300 0.026 0.000 1.033 572 V CB 0.707 32.476 31.823 -0.089 0.000 0.993 572 V HN 0.372 nan 8.190 nan 0.000 0.477 573 P HA 0.010 nan 4.420 nan 0.000 0.236 573 P C -0.271 176.889 177.300 -0.234 0.000 1.177 573 P CA 0.765 63.715 63.100 -0.250 0.000 0.773 573 P CB 0.105 31.756 31.700 -0.083 0.000 0.878 574 Y N -2.028 118.203 120.300 -0.115 0.000 2.630 574 Y HA 0.658 5.208 4.550 -0.001 0.000 0.337 574 Y C 0.035 175.787 175.900 -0.248 0.000 1.051 574 Y CA -1.984 55.898 58.100 -0.364 0.000 1.121 574 Y CB -0.093 38.014 38.460 -0.588 0.000 1.299 574 Y HN -0.367 nan 8.280 nan 0.000 0.498 575 D N 1.338 121.660 120.400 -0.130 0.000 2.372 575 D HA 0.418 5.057 4.640 -0.001 0.000 0.243 575 D C -0.658 175.573 176.300 -0.115 0.000 1.121 575 D CA 0.227 54.143 54.000 -0.140 0.000 0.898 575 D CB 1.318 42.006 40.800 -0.188 0.000 1.202 575 D HN 0.507 nan 8.370 nan 0.000 0.428 576 L N 1.845 122.968 121.223 -0.167 0.000 2.388 576 L HA 0.417 4.756 4.340 -0.001 0.000 0.264 576 L C -2.170 174.494 176.870 -0.343 0.000 0.998 576 L CA -1.787 52.867 54.840 -0.311 0.000 0.817 576 L CB 1.927 43.843 42.059 -0.237 0.000 1.338 576 L HN 0.197 nan 8.230 nan 0.000 0.414 577 P HA 0.351 nan 4.420 nan 0.000 0.274 577 P C -2.664 174.284 177.300 -0.586 0.000 1.246 577 P CA -1.454 61.026 63.100 -1.032 0.000 0.795 577 P CB -0.407 30.728 31.700 -0.940 0.000 1.006 578 P HA 0.134 nan 4.420 nan 0.000 0.269 578 P C -0.399 176.813 177.300 -0.147 0.000 1.209 578 P CA 0.127 63.037 63.100 -0.318 0.000 0.776 578 P CB 0.403 31.826 31.700 -0.462 0.000 0.876 579 E N 2.141 122.337 120.200 -0.006 0.000 2.156 579 E HA 0.295 4.645 4.350 -0.001 0.000 0.279 579 E C -0.710 175.961 176.600 0.119 0.000 0.965 579 E CA -0.955 55.465 56.400 0.034 0.000 0.789 579 E CB 0.586 30.271 29.700 -0.026 0.000 1.098 579 E HN 0.245 nan 8.360 nan 0.000 0.397 580 L N 4.938 126.160 121.223 -0.003 0.000 2.467 580 L HA 0.100 4.440 4.340 -0.001 0.000 0.270 580 L C -0.695 176.195 176.870 0.032 0.000 1.205 580 L CA -0.026 54.658 54.840 -0.260 0.000 0.828 580 L CB 0.198 42.118 42.059 -0.232 0.000 1.101 580 L HN 0.525 nan 8.230 nan 0.000 0.479 581 Y N 2.891 123.113 120.300 -0.130 0.000 2.712 581 Y HA 0.225 4.775 4.550 -0.001 0.000 0.333 581 Y C 1.100 176.988 175.900 -0.021 0.000 1.225 581 Y CA 0.003 58.092 58.100 -0.018 0.000 1.499 581 Y CB -0.098 38.392 38.460 0.050 0.000 1.288 581 Y HN 0.728 nan 8.280 nan 0.000 0.575 582 G N 1.277 110.136 108.800 0.099 0.000 2.667 582 G HA2 0.227 4.186 3.960 -0.001 0.000 0.250 582 G HA3 0.227 4.186 3.960 -0.001 0.000 0.250 582 G C 0.901 175.843 174.900 0.070 0.000 1.212 582 G CA 0.022 45.153 45.100 0.052 0.000 0.874 582 G HN 0.727 nan 8.290 nan 0.000 0.561 583 S N -0.617 115.113 115.700 0.050 0.000 2.419 583 S HA -0.162 4.308 4.470 -0.001 0.000 0.233 583 S C 1.827 176.459 174.600 0.053 0.000 1.016 583 S CA 1.613 59.846 58.200 0.055 0.000 0.974 583 S CB -0.220 63.004 63.200 0.039 0.000 0.786 583 S HN 0.781 nan 8.310 nan 0.000 0.492 584 K N 0.734 121.153 120.400 0.033 0.000 2.426 584 K HA 0.171 4.490 4.320 -0.001 0.000 0.193 584 K C -0.407 176.199 176.600 0.011 0.000 1.028 584 K CA 0.090 56.392 56.287 0.025 0.000 1.047 584 K CB -0.108 32.401 32.500 0.015 0.000 0.821 584 K HN 0.213 nan 8.250 nan 0.000 0.513 585 D N 2.030 122.424 120.400 -0.010 0.000 2.339 585 D HA 0.192 4.831 4.640 -0.001 0.000 0.245 585 D C -0.403 175.880 176.300 -0.028 0.000 1.115 585 D CA 0.065 53.995 54.000 -0.117 0.000 0.917 585 D CB 1.147 41.731 40.800 -0.361 0.000 1.192 585 D HN 0.106 nan 8.370 nan 0.000 0.428 586 R N 0.936 121.392 120.500 -0.073 0.000 2.725 586 R HA 0.392 4.732 4.340 -0.001 0.000 0.277 586 R C -2.474 173.917 176.300 0.152 0.000 0.987 586 R CA -1.604 54.550 56.100 0.089 0.000 0.901 586 R CB 2.448 32.804 30.300 0.092 0.000 1.207 586 R HN 0.231 nan 8.270 nan 0.000 0.463 587 P HA -0.100 nan 4.420 nan 0.000 0.271 587 P C -0.569 177.030 177.300 0.498 0.000 1.216 587 P CA -0.187 63.313 63.100 0.666 0.000 0.776 587 P CB 0.678 32.699 31.700 0.536 0.000 0.881 588 W N 5.626 127.171 121.300 0.409 0.000 2.322 588 W HA 0.197 4.857 4.660 -0.000 0.000 0.328 588 W C -1.469 175.328 176.519 0.463 0.000 1.395 588 W CA 0.138 57.634 57.345 0.251 0.000 1.267 588 W CB 0.043 29.518 29.460 0.025 0.000 1.259 588 W HN 0.259 nan 8.180 nan 0.000 0.560 589 I N 9.594 129.871 120.570 -0.489 0.000 2.418 589 I HA 0.070 4.240 4.170 -0.001 0.000 0.287 589 I C 0.763 176.587 176.117 -0.489 0.000 1.008 589 I CA -0.790 60.332 61.300 -0.296 0.000 1.104 589 I CB 1.256 39.149 38.000 -0.179 0.000 1.264 589 I HN 0.614 nan 8.210 nan 0.000 0.438 590 W N 6.675 127.789 121.300 -0.310 0.000 2.658 590 W HA 0.013 4.672 4.660 -0.001 0.000 0.263 590 W C 0.699 177.384 176.519 0.278 0.000 1.274 590 W CA 0.568 57.970 57.345 0.094 0.000 1.343 590 W CB -0.973 28.827 29.460 0.567 0.000 1.106 590 W HN 0.590 nan 8.180 nan 0.000 0.615 591 N N 1.993 120.683 118.700 -0.017 0.000 2.380 591 N HA 0.148 4.887 4.740 -0.001 0.000 0.255 591 N C -0.081 175.319 175.510 -0.184 0.000 1.158 591 N CA -0.146 52.746 53.050 -0.263 0.000 0.878 591 N CB -0.945 37.296 38.487 -0.409 0.000 1.138 591 N HN 0.464 nan 8.380 nan 0.000 0.509 592 I N -4.197 116.255 120.570 -0.196 0.000 2.892 592 I HA 0.754 4.924 4.170 -0.001 0.000 0.306 592 I C -3.028 172.793 176.117 -0.493 0.000 1.078 592 I CA -2.728 58.369 61.300 -0.338 0.000 1.032 592 I CB 2.621 40.397 38.000 -0.373 0.000 1.229 592 I HN -0.308 nan 8.210 nan 0.000 0.435 593 P HA 0.361 nan 4.420 nan 0.000 0.281 593 P C -1.791 175.114 177.300 -0.659 0.000 1.249 593 P CA -0.187 62.669 63.100 -0.406 0.000 0.810 593 P CB 0.346 31.892 31.700 -0.256 0.000 1.008 594 Y N 0.247 120.524 120.300 -0.039 0.000 2.349 594 Y HA 0.340 4.890 4.550 -0.001 0.000 0.324 594 Y C 0.729 176.583 175.900 -0.077 0.000 1.005 594 Y CA -0.625 57.412 58.100 -0.106 0.000 1.240 594 Y CB 1.530 39.815 38.460 -0.292 0.000 1.117 594 Y HN 0.115 nan 8.280 nan 0.000 0.463 595 V N -1.988 117.985 119.914 0.099 0.000 3.276 595 V HA 0.413 4.533 4.120 -0.001 0.000 0.319 595 V C 0.919 177.082 176.094 0.115 0.000 1.476 595 V CA 0.486 62.844 62.300 0.097 0.000 1.097 595 V CB 0.035 31.877 31.823 0.032 0.000 0.988 595 V HN 0.513 nan 8.190 nan 0.000 0.473 596 K N 0.703 121.189 120.400 0.143 0.000 2.308 596 K HA 0.826 5.146 4.320 -0.001 0.000 0.197 596 K C 0.922 177.604 176.600 0.138 0.000 1.049 596 K CA 0.910 57.268 56.287 0.118 0.000 0.991 596 K CB 0.431 32.992 32.500 0.102 0.000 0.836 596 K HN 1.251 nan 8.250 nan 0.000 0.500 597 A N 1.628 124.570 122.820 0.203 0.000 2.374 597 A HA 0.699 5.019 4.320 -0.001 0.000 0.305 597 A C -3.128 174.624 177.584 0.281 0.000 1.053 597 A CA -1.810 50.342 52.037 0.192 0.000 0.726 597 A CB 1.608 20.702 19.000 0.155 0.000 1.229 597 A HN 0.116 nan 8.150 nan 0.000 0.431 598 P HA 0.340 nan 4.420 nan 0.000 0.276 598 P C -0.755 176.575 177.300 0.050 0.000 1.244 598 P CA -0.124 63.098 63.100 0.203 0.000 0.801 598 P CB 0.797 32.568 31.700 0.119 0.000 1.006 599 D N -0.876 119.485 120.400 -0.066 0.000 2.496 599 D HA 0.095 4.735 4.640 -0.001 0.000 0.283 599 D C 1.014 177.183 176.300 -0.218 0.000 1.214 599 D CA -0.226 53.554 54.000 -0.367 0.000 1.089 599 D CB -1.139 39.238 40.800 -0.704 0.000 1.141 599 D HN 0.157 nan 8.370 nan 0.000 0.580 600 T N -1.071 113.297 114.554 -0.310 0.000 2.737 600 T HA -0.164 4.185 4.350 -0.001 0.000 0.269 600 T C 1.000 175.449 174.700 -0.418 0.000 1.040 600 T CA 1.331 63.197 62.100 -0.391 0.000 1.142 600 T CB -0.423 68.108 68.868 -0.563 0.000 0.861 600 T HN 0.396 nan 8.240 nan 0.000 0.456 601 H N -0.477 118.573 119.070 -0.033 0.000 2.519 601 H HA 0.383 4.938 4.556 -0.001 0.000 0.289 601 H C 1.770 177.119 175.328 0.035 0.000 1.040 601 H CA 0.417 56.471 56.048 0.011 0.000 1.165 601 H CB 0.048 29.828 29.762 0.031 0.000 1.462 601 H HN 0.504 nan 8.280 nan 0.000 0.555 602 G N 1.448 110.297 108.800 0.082 0.000 2.143 602 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.248 602 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.248 602 G C 0.044 175.030 174.900 0.143 0.000 0.991 602 G CA -0.045 45.110 45.100 0.092 0.000 0.689 602 G HN 0.310 nan 8.290 nan 0.000 0.522 603 N N -0.411 118.408 118.700 0.198 0.000 2.477 603 N HA 0.775 5.515 4.740 -0.001 0.000 0.284 603 N C 0.445 176.199 175.510 0.407 0.000 1.182 603 N CA -0.389 52.820 53.050 0.265 0.000 0.949 603 N CB 0.844 39.506 38.487 0.291 0.000 1.204 603 N HN 0.050 nan 8.380 nan 0.000 0.526 604 M N -0.104 119.718 119.600 0.371 0.000 2.706 604 M HA 0.372 4.852 4.480 -0.001 0.000 0.304 604 M C -0.413 176.119 176.300 0.388 0.000 1.217 604 M CA -0.634 54.894 55.300 0.380 0.000 0.922 604 M CB 1.365 34.084 32.600 0.199 0.000 1.637 604 M HN 0.478 nan 8.290 nan 0.000 0.492 605 W N 1.825 123.078 121.300 -0.079 0.000 2.411 605 W HA 0.647 5.307 4.660 -0.001 0.000 0.317 605 W C -2.110 174.372 176.519 -0.063 0.000 1.030 605 W CA -0.579 56.738 57.345 -0.047 0.000 1.239 605 W CB 1.277 30.636 29.460 -0.167 0.000 1.304 605 W HN 0.276 nan 8.180 nan 0.000 0.437 606 V N 7.921 127.567 119.914 -0.446 0.000 2.443 606 V HA 0.186 4.306 4.120 -0.001 0.000 0.272 606 V C -1.945 173.797 176.094 -0.587 0.000 1.002 606 V CA -1.339 60.713 62.300 -0.413 0.000 0.840 606 V CB 1.231 32.921 31.823 -0.223 0.000 1.042 606 V HN 0.430 nan 8.190 nan 0.000 0.446 607 P HA 0.639 nan 4.420 nan 0.000 0.272 607 P C 0.030 177.110 177.300 -0.366 0.000 1.223 607 P CA 0.345 63.088 63.100 -0.596 0.000 0.784 607 P CB 1.118 32.538 31.700 -0.467 0.000 0.923 608 S N 0.000 115.521 115.700 -0.298 0.000 2.498 608 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 608 S CA 0.000 58.076 58.200 -0.206 0.000 1.107 608 S CB 0.000 63.089 63.200 -0.185 0.000 0.593 608 S HN 0.000 nan 8.310 nan 0.000 0.517