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 3gdi_1_B DATA FIRST_RESID 179 DATA SEQUENCE ITSEYIVXXA DMFAVAVSLV SGKILYISNQ VASIXXXXXX XXXDAKFVEF DATA SEQUENCE LAPHDVSVFH SYTTPYKLPX XXXXXXXXXX XXXXMEEKSF FCRVSVGXXX DATA SEQUENCE XXXXRYQPFR MTPYLVKXXX XXXXESQLCC LLLAERVHSG YEAPRIPPEK DATA SEQUENCE RIFTTTHTPN CLFQAVDERA VPLLGYLPQD LIETPVLVQL HPSDRPLMLA DATA SEQUENCE IHKKILQAGG QPFDYSPIRF RTRNGEYITL DTSWSSFINP WSRKISFIIG DATA SEQUENCE RHKVRVGPLN EDVFAAPPCP EXXXXXPSVQ ELTEQIHRLL MQPVP 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 179 I HA 0.000 nan 4.170 nan 0.000 0.288 179 I C 0.000 176.117 176.117 0.000 0.000 1.063 179 I CA 0.000 61.301 61.300 0.002 0.000 1.566 179 I CB 0.000 38.002 38.000 0.004 0.000 1.214 180 T N 3.692 118.246 114.554 0.001 0.000 2.930 180 T HA 0.675 5.098 4.350 0.123 0.000 0.313 180 T C 0.075 174.777 174.700 0.004 0.000 1.019 180 T CA -0.421 61.679 62.100 0.000 0.000 1.004 180 T CB 1.458 70.324 68.868 -0.004 0.000 0.987 180 T HN 0.843 nan 8.240 nan 0.000 0.456 181 S N 1.920 117.623 115.700 0.005 0.000 2.457 181 S HA 0.643 5.187 4.470 0.123 0.000 0.289 181 S C 0.727 175.333 174.600 0.009 0.000 1.163 181 S CA 0.058 58.262 58.200 0.008 0.000 1.078 181 S CB -0.208 62.997 63.200 0.008 0.000 0.987 181 S HN 1.365 nan 8.310 nan 0.000 0.482 182 E N -1.042 119.165 120.200 0.012 0.000 2.252 182 E HA -0.040 4.383 4.350 0.123 0.000 0.199 182 E C 0.941 177.546 176.600 0.008 0.000 1.352 182 E CA 1.786 58.193 56.400 0.012 0.000 0.682 182 E CB -2.826 26.884 29.700 0.017 0.000 1.142 182 E HN 2.132 nan 8.360 nan 0.000 0.367 183 Y N -1.162 119.143 120.300 0.007 0.000 2.114 183 Y HA 0.292 4.916 4.550 0.123 0.000 0.284 183 Y C 3.403 179.303 175.900 0.002 0.000 1.119 183 Y CA 3.063 61.164 58.100 0.001 0.000 1.108 183 Y CB -0.501 37.956 38.460 -0.005 0.000 0.995 183 Y HN 1.830 nan 8.280 nan 0.000 0.491 184 I N 0.521 121.096 120.570 0.008 0.000 3.164 184 I HA 0.447 4.690 4.170 0.123 0.000 0.278 184 I C 0.747 176.867 176.117 0.005 0.000 1.320 184 I CA 1.169 62.474 61.300 0.009 0.000 1.422 184 I CB -1.835 36.184 38.000 0.031 0.000 1.066 184 I HN 1.460 nan 8.210 nan 0.000 0.503 189 D N -1.719 118.737 120.400 0.094 0.000 2.614 189 D HA -0.202 4.511 4.640 0.123 0.000 0.182 189 D C 0.365 176.764 176.300 0.166 0.000 1.067 189 D CA 2.724 56.802 54.000 0.130 0.000 1.053 189 D CB -1.546 39.341 40.800 0.144 0.000 1.117 189 D HN 1.390 nan 8.370 nan 0.000 0.438 190 M N -0.467 119.206 119.600 0.122 0.000 2.336 190 M HA 0.584 5.138 4.480 0.123 0.000 0.342 190 M C 0.123 176.479 176.300 0.094 0.000 1.128 190 M CA -1.047 54.305 55.300 0.086 0.000 1.016 190 M CB 1.808 34.398 32.600 -0.016 0.000 1.665 190 M HN 0.020 nan 8.290 nan 0.000 0.445 191 F N 1.144 121.109 119.950 0.025 0.000 2.656 191 F HA 1.065 5.666 4.527 0.123 0.000 0.394 191 F C -0.857 174.905 175.800 -0.063 0.000 1.168 191 F CA -0.848 57.132 58.000 -0.032 0.000 1.135 191 F CB 0.583 39.541 39.000 -0.070 0.000 1.480 191 F HN 0.880 nan 8.300 nan 0.000 0.500 192 A N -0.047 122.907 122.820 0.222 0.000 2.610 192 A HA 0.815 5.209 4.320 0.123 0.000 0.291 192 A C -1.357 176.319 177.584 0.153 0.000 1.086 192 A CA -0.180 51.868 52.037 0.019 0.000 0.677 192 A CB 1.371 20.360 19.000 -0.019 0.000 1.278 192 A HN 1.948 nan 8.150 nan 0.000 0.414 193 V N -3.229 116.682 119.914 -0.006 0.000 3.147 193 V HA 0.947 5.140 4.120 0.123 0.000 0.299 193 V C -0.404 175.633 176.094 -0.095 0.000 1.302 193 V CA -0.362 61.905 62.300 -0.055 0.000 1.015 193 V CB 1.095 32.819 31.823 -0.165 0.000 1.086 193 V HN 2.433 nan 8.190 nan 0.000 0.437 194 A N 2.008 124.789 122.820 -0.064 0.000 2.330 194 A HA 0.937 5.331 4.320 0.123 0.000 0.313 194 A C -0.874 176.698 177.584 -0.020 0.000 1.124 194 A CA -0.722 51.296 52.037 -0.031 0.000 0.774 194 A CB 1.706 20.704 19.000 -0.002 0.000 1.198 194 A HN 1.514 nan 8.150 nan 0.000 0.465 195 V N 1.608 121.527 119.914 0.008 0.000 2.604 195 V HA 0.489 4.682 4.120 0.123 0.000 0.305 195 V C 0.730 176.878 176.094 0.089 0.000 1.043 195 V CA -0.669 61.672 62.300 0.069 0.000 0.888 195 V CB 1.922 33.832 31.823 0.145 0.000 0.995 195 V HN 0.964 nan 8.190 nan 0.000 0.429 196 S N 3.539 119.294 115.700 0.093 0.000 2.533 196 S HA 0.240 4.784 4.470 0.123 0.000 0.282 196 S C 0.752 175.410 174.600 0.096 0.000 1.304 196 S CA -0.392 57.856 58.200 0.079 0.000 1.063 196 S CB 0.084 63.327 63.200 0.072 0.000 0.881 196 S HN 0.612 nan 8.310 nan 0.000 0.493 197 L N 5.230 126.494 121.223 0.069 0.000 2.660 197 L HA 0.083 4.496 4.340 0.123 0.000 0.238 197 L C 1.143 178.046 176.870 0.055 0.000 1.161 197 L CA -0.024 54.854 54.840 0.062 0.000 0.937 197 L CB -0.291 41.786 42.059 0.030 0.000 1.122 197 L HN 0.771 nan 8.230 nan 0.000 0.435 198 V N -6.818 113.132 119.914 0.061 0.000 3.359 198 V HA 0.269 4.463 4.120 0.123 0.000 0.270 198 V C 0.974 177.103 176.094 0.058 0.000 1.583 198 V CA 0.565 62.894 62.300 0.049 0.000 1.019 198 V CB 0.592 32.437 31.823 0.036 0.000 0.831 198 V HN 0.312 nan 8.190 nan 0.000 0.426 199 S N 0.281 116.027 115.700 0.076 0.000 3.865 199 S HA 0.820 5.363 4.470 0.123 0.000 0.182 199 S C 0.790 175.456 174.600 0.111 0.000 1.141 199 S CA 0.385 58.633 58.200 0.080 0.000 1.257 199 S CB 0.752 63.989 63.200 0.061 0.000 1.779 199 S HN 1.118 nan 8.310 nan 0.000 0.816 200 G N 0.812 109.674 108.800 0.104 0.000 3.252 200 G HA2 0.559 4.593 3.960 0.123 0.000 0.181 200 G HA3 0.559 4.593 3.960 0.123 0.000 0.181 200 G C -1.376 173.601 174.900 0.129 0.000 1.187 200 G CA -0.777 44.401 45.100 0.130 0.000 0.886 200 G HN 0.621 nan 8.290 nan 0.000 0.615 201 K N 0.797 121.282 120.400 0.142 0.000 2.315 201 K HA 0.265 4.658 4.320 0.123 0.000 0.291 201 K C 0.570 177.215 176.600 0.074 0.000 1.074 201 K CA -0.195 56.165 56.287 0.121 0.000 0.936 201 K CB 0.247 32.851 32.500 0.174 0.000 1.049 201 K HN 0.386 nan 8.250 nan 0.000 0.471 202 I N 3.408 124.008 120.570 0.051 0.000 2.368 202 I HA -0.043 4.200 4.170 0.123 0.000 0.238 202 I C 0.791 176.921 176.117 0.022 0.000 1.076 202 I CA 0.190 61.511 61.300 0.035 0.000 1.397 202 I CB 0.087 38.105 38.000 0.030 0.000 1.141 202 I HN 0.476 nan 8.210 nan 0.000 0.430 203 L N 0.954 122.184 121.223 0.012 0.000 2.317 203 L HA 0.521 4.934 4.340 0.123 0.000 0.281 203 L C -0.988 175.879 176.870 -0.005 0.000 1.024 203 L CA -0.395 54.447 54.840 0.004 0.000 0.810 203 L CB 0.932 42.994 42.059 0.005 0.000 1.240 203 L HN 0.237 nan 8.230 nan 0.000 0.427 204 Y N 4.493 124.788 120.300 -0.009 0.000 2.588 204 Y HA 0.755 5.378 4.550 0.123 0.000 0.343 204 Y C -0.410 175.482 175.900 -0.014 0.000 1.065 204 Y CA -0.762 57.324 58.100 -0.024 0.000 1.038 204 Y CB 1.516 39.935 38.460 -0.069 0.000 1.297 204 Y HN 0.745 nan 8.280 nan 0.000 0.467 205 I N -1.011 119.557 120.570 -0.004 0.000 3.631 205 I HA 0.705 4.949 4.170 0.123 0.000 0.294 205 I C 0.436 176.550 176.117 -0.005 0.000 1.154 205 I CA -0.748 60.557 61.300 0.008 0.000 1.092 205 I CB 1.673 39.698 38.000 0.041 0.000 1.367 205 I HN 0.892 nan 8.210 nan 0.000 0.470 206 S N 2.115 117.825 115.700 0.018 0.000 2.998 206 S HA -0.047 4.497 4.470 0.123 0.000 0.348 206 S C -0.236 174.375 174.600 0.019 0.000 1.210 206 S CA -0.107 58.102 58.200 0.015 0.000 1.118 206 S CB -1.042 62.176 63.200 0.030 0.000 0.832 206 S HN 0.700 nan 8.310 nan 0.000 0.516 207 N N 2.312 120.995 118.700 -0.028 0.000 2.379 207 N HA 0.344 5.158 4.740 0.123 0.000 0.260 207 N C 0.468 175.983 175.510 0.009 0.000 1.254 207 N CA -0.232 52.789 53.050 -0.048 0.000 0.958 207 N CB 0.929 39.355 38.487 -0.102 0.000 1.208 207 N HN 0.876 nan 8.380 nan 0.000 0.532 208 Q N -0.368 119.448 119.800 0.027 0.000 2.241 208 Q HA 0.162 4.576 4.340 0.123 0.000 0.184 208 Q C -0.951 175.078 176.000 0.049 0.000 0.712 208 Q CA -0.125 55.705 55.803 0.044 0.000 0.863 208 Q CB 0.390 29.170 28.738 0.071 0.000 1.256 208 Q HN 0.373 nan 8.270 nan 0.000 0.409 209 V N 3.079 123.038 119.914 0.073 0.000 2.681 209 V HA -0.013 4.181 4.120 0.123 0.000 0.306 209 V C 0.613 176.730 176.094 0.038 0.000 1.077 209 V CA 0.972 63.315 62.300 0.073 0.000 1.224 209 V CB 0.741 32.628 31.823 0.107 0.000 0.879 209 V HN 0.404 nan 8.190 nan 0.000 0.494 210 A N 4.671 127.511 122.820 0.034 0.000 2.897 210 A HA 0.444 4.838 4.320 0.123 0.000 0.287 210 A C 0.683 178.274 177.584 0.011 0.000 1.748 210 A CA 0.889 52.937 52.037 0.019 0.000 1.397 210 A CB -0.419 18.592 19.000 0.019 0.000 1.049 210 A HN 1.128 nan 8.150 nan 0.000 0.592 211 S N 0.755 116.456 115.700 0.002 0.000 2.284 211 S HA 0.479 5.023 4.470 0.123 0.000 0.220 211 S C -0.006 174.580 174.600 -0.022 0.000 0.692 211 S CA 0.410 58.605 58.200 -0.008 0.000 0.895 211 S CB -1.577 61.621 63.200 -0.004 0.000 1.346 211 S HN 2.423 nan 8.310 nan 0.000 0.391 223 A N 0.965 123.874 122.820 0.147 0.000 2.535 223 A HA 0.661 5.055 4.320 0.123 0.000 0.296 223 A C -0.996 176.670 177.584 0.137 0.000 1.248 223 A CA -0.890 51.211 52.037 0.106 0.000 0.686 223 A CB 1.009 20.038 19.000 0.048 0.000 1.315 223 A HN 0.309 nan 8.150 nan 0.000 0.460 224 K N 0.552 120.998 120.400 0.076 0.000 2.412 224 K HA 0.143 4.536 4.320 0.123 0.000 0.281 224 K C 0.499 177.179 176.600 0.133 0.000 1.027 224 K CA -0.116 56.231 56.287 0.100 0.000 0.989 224 K CB 0.134 32.661 32.500 0.046 0.000 0.935 224 K HN 0.648 nan 8.250 nan 0.000 0.475 225 F N 4.055 124.026 119.950 0.035 0.000 2.102 225 F HA -0.242 4.358 4.527 0.122 0.000 0.298 225 F C 1.871 177.615 175.800 -0.094 0.000 1.105 225 F CA 1.776 59.786 58.000 0.016 0.000 1.239 225 F CB -0.370 38.565 39.000 -0.109 0.000 0.991 225 F HN 0.351 nan 8.300 nan 0.000 0.474 226 V N -1.524 118.194 119.914 -0.327 0.000 2.794 226 V HA -0.267 3.927 4.120 0.123 0.000 0.260 226 V C 1.851 177.748 176.094 -0.329 0.000 1.103 226 V CA 2.048 64.088 62.300 -0.433 0.000 1.125 226 V CB -1.285 30.397 31.823 -0.235 0.000 0.702 226 V HN 0.476 nan 8.190 nan 0.000 0.494 227 E N 0.243 120.256 120.200 -0.311 0.000 2.153 227 E HA -0.118 4.306 4.350 0.123 0.000 0.194 227 E C 1.876 178.182 176.600 -0.490 0.000 0.988 227 E CA 1.699 57.863 56.400 -0.393 0.000 0.811 227 E CB -0.266 29.130 29.700 -0.508 0.000 0.746 227 E HN 0.735 nan 8.360 nan 0.000 0.466 228 F N 0.469 120.220 119.950 -0.332 0.000 2.416 228 F HA 0.027 4.628 4.527 0.122 0.000 0.296 228 F C 1.017 176.670 175.800 -0.245 0.000 1.099 228 F CA -0.021 57.798 58.000 -0.303 0.000 1.427 228 F CB -0.105 38.644 39.000 -0.418 0.000 1.079 228 F HN -0.057 nan 8.300 nan 0.000 0.536 229 L N 0.268 121.342 121.223 -0.249 0.000 2.479 229 L HA 0.249 4.662 4.340 0.123 0.000 0.270 229 L C 0.690 177.491 176.870 -0.116 0.000 1.236 229 L CA -0.630 54.088 54.840 -0.204 0.000 0.823 229 L CB -0.134 41.733 42.059 -0.319 0.000 1.098 229 L HN 0.046 nan 8.230 nan 0.000 0.500 230 A N 3.549 126.204 122.820 -0.275 0.000 2.401 230 A HA 0.424 4.818 4.320 0.123 0.000 0.259 230 A C -1.581 175.804 177.584 -0.333 0.000 1.103 230 A CA -0.956 50.712 52.037 -0.616 0.000 0.789 230 A CB -0.310 18.073 19.000 -1.028 0.000 1.035 230 A HN 0.732 nan 8.150 nan 0.000 0.491 231 P HA -0.232 nan 4.420 nan 0.000 0.217 231 P C 0.641 177.944 177.300 0.004 0.000 1.162 231 P CA 2.046 65.063 63.100 -0.137 0.000 0.901 231 P CB -0.228 31.393 31.700 -0.132 0.000 0.793 232 H N -2.104 116.938 119.070 -0.046 0.000 2.567 232 H HA -0.013 4.616 4.556 0.122 0.000 0.276 232 H C 0.545 175.884 175.328 0.018 0.000 1.016 232 H CA 0.146 56.190 56.048 -0.007 0.000 1.186 232 H CB -0.319 29.436 29.762 -0.012 0.000 1.351 232 H HN 0.209 nan 8.280 nan 0.000 0.605 233 D N -0.572 119.876 120.400 0.081 0.000 2.479 233 D HA 0.007 4.721 4.640 0.123 0.000 0.216 233 D C 1.991 178.360 176.300 0.115 0.000 1.110 233 D CA 0.022 54.087 54.000 0.107 0.000 0.841 233 D CB 0.321 41.166 40.800 0.075 0.000 1.040 233 D HN 0.126 nan 8.370 nan 0.000 0.505 234 V N 1.702 121.647 119.914 0.051 0.000 2.324 234 V HA -0.284 3.910 4.120 0.123 0.000 0.250 234 V C 2.619 178.738 176.094 0.042 0.000 1.060 234 V CA 2.326 64.621 62.300 -0.008 0.000 1.042 234 V CB -0.883 30.950 31.823 0.018 0.000 0.650 234 V HN 0.298 nan 8.190 nan 0.000 0.450 235 S N -0.268 115.531 115.700 0.166 0.000 2.383 235 S HA -0.148 4.395 4.470 0.123 0.000 0.227 235 S C 1.926 176.630 174.600 0.173 0.000 1.026 235 S CA 1.532 59.864 58.200 0.220 0.000 0.981 235 S CB -0.573 62.728 63.200 0.169 0.000 0.818 235 S HN 0.338 nan 8.310 nan 0.000 0.472 236 V N 1.393 121.412 119.914 0.175 0.000 2.261 236 V HA -0.104 4.089 4.120 0.123 0.000 0.246 236 V C 2.137 178.298 176.094 0.113 0.000 1.047 236 V CA 2.102 64.526 62.300 0.208 0.000 1.015 236 V CB -1.116 30.866 31.823 0.264 0.000 0.642 236 V HN 0.557 nan 8.190 nan 0.000 0.446 237 F N 0.590 120.528 119.950 -0.020 0.000 2.095 237 F HA -0.253 4.347 4.527 0.122 0.000 0.298 237 F C 2.582 178.293 175.800 -0.149 0.000 1.104 237 F CA 2.168 60.115 58.000 -0.087 0.000 1.232 237 F CB -0.417 38.608 39.000 0.041 0.000 0.987 237 F HN 0.248 nan 8.300 nan 0.000 0.475 238 H N -0.879 118.249 119.070 0.098 0.000 2.321 238 H HA -0.138 4.492 4.556 0.123 0.000 0.300 238 H C 2.675 177.878 175.328 -0.209 0.000 1.087 238 H CA 1.505 57.529 56.048 -0.039 0.000 1.319 238 H CB -1.022 28.784 29.762 0.074 0.000 1.379 238 H HN 0.353 nan 8.280 nan 0.000 0.501 239 S N 0.130 115.796 115.700 -0.057 0.000 2.359 239 S HA -0.193 4.351 4.470 0.123 0.000 0.224 239 S C 1.849 176.191 174.600 -0.431 0.000 1.035 239 S CA 1.090 59.156 58.200 -0.224 0.000 1.018 239 S CB -0.413 62.660 63.200 -0.213 0.000 0.876 239 S HN 0.400 nan 8.310 nan 0.000 0.448 240 Y N 1.531 121.519 120.300 -0.519 0.000 2.583 240 Y HA 0.078 4.702 4.550 0.123 0.000 0.293 240 Y C 2.336 177.904 175.900 -0.552 0.000 1.157 240 Y CA 1.130 58.848 58.100 -0.636 0.000 1.315 240 Y CB -0.008 37.697 38.460 -1.259 0.000 1.021 240 Y HN 0.522 nan 8.280 nan 0.000 0.536 241 T N -4.103 110.189 114.554 -0.437 0.000 3.084 241 T HA 0.084 4.507 4.350 0.123 0.000 0.270 241 T C 0.609 175.146 174.700 -0.272 0.000 1.008 241 T CA -0.045 61.837 62.100 -0.363 0.000 0.900 241 T CB -0.755 67.792 68.868 -0.534 0.000 1.084 241 T HN 0.151 nan 8.240 nan 0.000 0.538 242 T N 0.864 115.223 114.554 -0.324 0.000 2.928 242 T HA 0.226 4.650 4.350 0.123 0.000 0.305 242 T C -1.466 173.011 174.700 -0.371 0.000 1.035 242 T CA -0.958 60.912 62.100 -0.383 0.000 1.145 242 T CB 0.901 69.389 68.868 -0.633 0.000 0.963 242 T HN -0.132 nan 8.240 nan 0.000 0.545 243 P HA -0.195 nan 4.420 nan 0.000 0.219 243 P C 0.924 178.184 177.300 -0.067 0.000 1.158 243 P CA 1.534 64.562 63.100 -0.121 0.000 0.895 243 P CB -0.353 31.317 31.700 -0.050 0.000 0.792 244 Y N -1.962 118.322 120.300 -0.026 0.000 2.473 244 Y HA 0.229 4.853 4.550 0.122 0.000 0.329 244 Y C 1.177 177.059 175.900 -0.030 0.000 1.207 244 Y CA -0.013 58.073 58.100 -0.024 0.000 1.266 244 Y CB -0.691 37.755 38.460 -0.024 0.000 1.091 244 Y HN -0.060 nan 8.280 nan 0.000 0.501 245 K N 0.185 120.592 120.400 0.011 0.000 2.550 245 K HA 0.272 4.665 4.320 0.123 0.000 0.205 245 K C -0.049 176.559 176.600 0.013 0.000 1.429 245 K CA -0.270 56.027 56.287 0.017 0.000 0.997 245 K CB 0.557 32.991 32.500 -0.110 0.000 1.328 245 K HN 0.191 nan 8.250 nan 0.000 0.546 246 L N 4.371 125.588 121.223 -0.011 0.000 2.477 246 L HA 0.135 4.549 4.340 0.123 0.000 0.272 246 L C -2.116 174.795 176.870 0.069 0.000 1.157 246 L CA -1.512 53.343 54.840 0.026 0.000 0.889 246 L CB -0.388 41.674 42.059 0.006 0.000 1.158 246 L HN -0.094 nan 8.230 nan 0.000 0.473 264 E N 0.400 120.622 120.200 0.038 0.000 2.285 264 E HA 0.230 4.654 4.350 0.123 0.000 0.194 264 E C -0.215 176.402 176.600 0.028 0.000 0.997 264 E CA 1.440 57.858 56.400 0.031 0.000 0.845 264 E CB 0.063 29.782 29.700 0.033 0.000 0.782 264 E HN 0.729 nan 8.360 nan 0.000 0.491 265 E N 0.737 120.963 120.200 0.044 0.000 2.807 265 E HA -0.151 4.273 4.350 0.123 0.000 0.169 265 E C -1.040 175.552 176.600 -0.014 0.000 1.548 265 E CA 0.101 56.515 56.400 0.023 0.000 0.697 265 E CB -0.521 29.175 29.700 -0.007 0.000 1.106 265 E HN 0.062 nan 8.360 nan 0.000 0.382 266 K N 1.815 122.226 120.400 0.019 0.000 2.110 266 K HA 0.169 4.562 4.320 0.123 0.000 0.260 266 K C 0.214 176.818 176.600 0.005 0.000 1.126 266 K CA 0.151 56.458 56.287 0.034 0.000 1.005 266 K CB 0.579 33.129 32.500 0.083 0.000 1.336 266 K HN 0.177 nan 8.250 nan 0.000 0.369 267 S N 1.891 117.532 115.700 -0.098 0.000 2.623 267 S HA 0.729 5.273 4.470 0.123 0.000 0.278 267 S C 0.168 174.630 174.600 -0.231 0.000 1.148 267 S CA -0.676 57.389 58.200 -0.225 0.000 1.028 267 S CB 0.382 63.313 63.200 -0.449 0.000 1.145 267 S HN 0.532 nan 8.310 nan 0.000 0.523 268 F N -1.718 117.843 119.950 -0.647 0.000 2.779 268 F HA 0.822 5.422 4.527 0.122 0.000 0.316 268 F C -1.998 173.398 175.800 -0.673 0.000 1.164 268 F CA -1.627 55.934 58.000 -0.733 0.000 0.924 268 F CB 0.703 38.954 39.000 -1.249 0.000 1.348 268 F HN 0.360 nan 8.300 nan 0.000 0.467 269 F N 0.867 120.750 119.950 -0.112 0.000 2.593 269 F HA 0.797 5.401 4.527 0.128 0.000 0.320 269 F C -0.048 175.796 175.800 0.073 0.000 1.060 269 F CA -1.136 56.799 58.000 -0.109 0.000 0.940 269 F CB 2.099 41.063 39.000 -0.060 0.000 1.268 269 F HN 1.067 nan 8.300 nan 0.000 0.475 270 C N 0.043 119.496 119.300 0.256 0.000 3.289 270 C HA 0.762 5.295 4.460 0.123 0.000 0.354 270 C C -1.443 173.646 174.990 0.166 0.000 1.201 270 C CA -1.530 57.618 59.018 0.217 0.000 1.199 270 C CB 1.318 29.236 27.740 0.297 0.000 1.511 270 C HN 0.913 nan 8.230 nan 0.000 0.506 271 R N 1.589 122.126 120.500 0.061 0.000 2.308 271 R HA 0.718 5.132 4.340 0.123 0.000 0.305 271 R C -0.209 176.151 176.300 0.100 0.000 1.053 271 R CA -0.255 55.880 56.100 0.058 0.000 0.957 271 R CB 1.024 31.242 30.300 -0.136 0.000 1.022 271 R HN 0.679 nan 8.270 nan 0.000 0.461 272 V N 1.937 122.027 119.914 0.293 0.000 2.713 272 V HA 0.409 4.603 4.120 0.123 0.000 0.307 272 V C 0.295 176.614 176.094 0.376 0.000 1.052 272 V CA -0.776 61.651 62.300 0.212 0.000 0.967 272 V CB 1.944 33.773 31.823 0.009 0.000 1.019 272 V HN 0.984 nan 8.190 nan 0.000 0.459 273 S N 2.534 118.400 115.700 0.276 0.000 2.632 273 S HA 0.769 5.313 4.470 0.123 0.000 0.271 273 S C -0.310 174.294 174.600 0.005 0.000 1.260 273 S CA -0.414 57.813 58.200 0.045 0.000 1.010 273 S CB 1.677 64.857 63.200 -0.033 0.000 0.965 273 S HN 0.499 nan 8.310 nan 0.000 0.534 274 V N 0.488 120.347 119.914 -0.093 0.000 5.071 274 V HA 0.890 5.084 4.120 0.123 0.000 0.300 274 V C 1.132 177.182 176.094 -0.073 0.000 1.520 274 V CA -0.135 62.133 62.300 -0.053 0.000 0.822 274 V CB -0.180 31.626 31.823 -0.028 0.000 1.318 274 V HN 1.700 nan 8.190 nan 0.000 0.446 284 Y N 1.829 122.127 120.300 -0.003 0.000 2.470 284 Y HA 0.616 5.239 4.550 0.122 0.000 0.341 284 Y C -0.571 175.318 175.900 -0.019 0.000 1.021 284 Y CA -1.061 57.039 58.100 -0.000 0.000 1.025 284 Y CB 3.045 41.495 38.460 -0.017 0.000 1.266 284 Y HN 0.651 nan 8.280 nan 0.000 0.448 285 Q N 4.676 124.604 119.800 0.213 0.000 2.375 285 Q HA 0.393 4.806 4.340 0.123 0.000 0.271 285 Q C -2.844 173.113 176.000 -0.072 0.000 1.074 285 Q CA -2.410 53.383 55.803 -0.016 0.000 0.808 285 Q CB 2.640 31.344 28.738 -0.057 0.000 1.327 285 Q HN 0.318 nan 8.270 nan 0.000 0.441 286 P HA 0.322 nan 4.420 nan 0.000 0.276 286 P C -1.021 176.013 177.300 -0.442 0.000 1.235 286 P CA -0.043 62.836 63.100 -0.368 0.000 0.772 286 P CB 0.446 31.693 31.700 -0.756 0.000 0.871 287 F N 1.627 121.532 119.950 -0.075 0.000 2.565 287 F HA 0.464 5.067 4.527 0.126 0.000 0.313 287 F C 0.938 176.655 175.800 -0.138 0.000 1.091 287 F CA -0.896 57.043 58.000 -0.101 0.000 0.915 287 F CB 2.598 41.550 39.000 -0.081 0.000 1.208 287 F HN 0.179 nan 8.300 nan 0.000 0.453 288 R N 4.115 124.556 120.500 -0.098 0.000 2.255 288 R HA 0.699 5.112 4.340 0.123 0.000 0.326 288 R C -1.522 174.449 176.300 -0.550 0.000 0.986 288 R CA -0.299 55.477 56.100 -0.540 0.000 0.847 288 R CB 0.716 30.720 30.300 -0.492 0.000 1.111 288 R HN 0.776 nan 8.270 nan 0.000 0.452 289 M N 3.026 122.116 119.600 -0.851 0.000 2.393 289 M HA 0.326 4.879 4.480 0.123 0.000 0.316 289 M C -0.849 174.977 176.300 -0.789 0.000 1.087 289 M CA -0.759 54.045 55.300 -0.827 0.000 0.937 289 M CB 2.674 34.685 32.600 -0.982 0.000 1.668 289 M HN 0.501 nan 8.290 nan 0.000 0.438 290 T N 3.372 117.606 114.554 -0.533 0.000 2.809 290 T HA 0.484 4.908 4.350 0.123 0.000 0.296 290 T C -2.647 171.730 174.700 -0.539 0.000 1.015 290 T CA -1.307 60.497 62.100 -0.492 0.000 0.954 290 T CB 0.791 69.349 68.868 -0.518 0.000 0.950 290 T HN 0.385 nan 8.240 nan 0.000 0.450 291 P HA 0.385 nan 4.420 nan 0.000 0.293 291 P C -1.448 175.682 177.300 -0.284 0.000 1.300 291 P CA -0.592 62.376 63.100 -0.219 0.000 0.792 291 P CB 0.706 32.420 31.700 0.024 0.000 0.925 292 Y N 2.002 122.297 120.300 -0.007 0.000 2.391 292 Y HA 0.344 4.968 4.550 0.123 0.000 0.341 292 Y C 0.435 176.326 175.900 -0.015 0.000 0.965 292 Y CA -1.478 56.615 58.100 -0.011 0.000 1.067 292 Y CB 2.590 41.038 38.460 -0.019 0.000 1.199 292 Y HN 0.180 nan 8.280 nan 0.000 0.450 293 L N 6.166 127.485 121.223 0.161 0.000 2.334 293 L HA 0.333 4.746 4.340 0.123 0.000 0.286 293 L C -0.449 176.455 176.870 0.057 0.000 1.108 293 L CA -0.447 54.439 54.840 0.077 0.000 0.875 293 L CB -0.096 41.994 42.059 0.051 0.000 1.246 293 L HN 0.442 nan 8.230 nan 0.000 0.439 294 V N 1.991 121.936 119.914 0.051 0.000 2.461 294 V HA 0.792 4.986 4.120 0.123 0.000 0.275 294 V C 0.478 176.585 176.094 0.021 0.000 1.047 294 V CA -0.260 62.058 62.300 0.030 0.000 0.955 294 V CB 0.157 31.998 31.823 0.030 0.000 0.988 294 V HN 0.727 nan 8.190 nan 0.000 0.471 304 S N -1.342 114.364 115.700 0.010 0.000 4.569 304 S HA 0.550 5.094 4.470 0.123 0.000 0.161 304 S C 0.168 174.776 174.600 0.014 0.000 1.104 304 S CA 0.377 58.583 58.200 0.011 0.000 1.153 304 S CB 0.531 63.737 63.200 0.010 0.000 2.018 304 S HN 0.479 nan 8.310 nan 0.000 0.800 305 Q N 1.048 120.857 119.800 0.015 0.000 2.331 305 Q HA 0.621 5.034 4.340 0.123 0.000 0.267 305 Q C -1.696 174.316 176.000 0.019 0.000 1.006 305 Q CA -0.712 55.102 55.803 0.018 0.000 0.818 305 Q CB 1.604 30.354 28.738 0.020 0.000 1.276 305 Q HN 0.599 nan 8.270 nan 0.000 0.450 306 L N 5.103 126.338 121.223 0.021 0.000 2.264 306 L HA 0.498 4.912 4.340 0.123 0.000 0.287 306 L C -1.144 175.742 176.870 0.026 0.000 1.039 306 L CA -0.047 54.806 54.840 0.021 0.000 0.829 306 L CB -0.044 42.026 42.059 0.019 0.000 1.211 306 L HN 0.841 nan 8.230 nan 0.000 0.427 307 C N 2.700 122.016 119.300 0.027 0.000 2.668 307 C HA 0.551 5.085 4.460 0.123 0.000 0.355 307 C C 0.202 175.210 174.990 0.031 0.000 1.277 307 C CA -0.986 58.051 59.018 0.032 0.000 1.787 307 C CB 1.893 29.651 27.740 0.031 0.000 2.233 307 C HN 0.890 nan 8.230 nan 0.000 0.495 308 C N 3.217 122.536 119.300 0.031 0.000 2.293 308 C HA 0.546 5.079 4.460 0.123 0.000 0.323 308 C C -0.452 174.548 174.990 0.018 0.000 1.240 308 C CA -0.451 58.580 59.018 0.022 0.000 1.497 308 C CB -0.949 26.788 27.740 -0.005 0.000 2.171 308 C HN 0.869 nan 8.230 nan 0.000 0.465 309 L N 7.537 128.785 121.223 0.043 0.000 2.278 309 L HA 0.509 4.923 4.340 0.123 0.000 0.287 309 L C -0.865 175.995 176.870 -0.016 0.000 1.072 309 L CA 0.289 55.149 54.840 0.034 0.000 0.819 309 L CB 0.715 42.831 42.059 0.095 0.000 1.176 309 L HN 0.733 nan 8.230 nan 0.000 0.435 310 L N 6.413 127.586 121.223 -0.084 0.000 2.305 310 L HA 0.439 4.852 4.340 0.123 0.000 0.284 310 L C -0.324 176.415 176.870 -0.219 0.000 1.013 310 L CA -0.430 54.311 54.840 -0.165 0.000 0.819 310 L CB 1.844 43.805 42.059 -0.163 0.000 1.227 310 L HN 0.484 nan 8.230 nan 0.000 0.417 311 L N 3.765 124.828 121.223 -0.265 0.000 2.265 311 L HA 0.653 5.066 4.340 0.123 0.000 0.288 311 L C 0.359 176.987 176.870 -0.402 0.000 1.058 311 L CA -0.109 54.566 54.840 -0.275 0.000 0.809 311 L CB 1.351 43.295 42.059 -0.192 0.000 1.179 311 L HN 0.704 nan 8.230 nan 0.000 0.429 312 A N 3.808 126.286 122.820 -0.570 0.000 2.288 312 A HA 0.810 5.203 4.320 0.123 0.000 0.328 312 A C -0.557 176.802 177.584 -0.375 0.000 1.123 312 A CA -0.413 51.221 52.037 -0.672 0.000 0.861 312 A CB 1.552 19.584 19.000 -1.613 0.000 1.272 312 A HN 0.745 nan 8.150 nan 0.000 0.490 313 E N 0.888 121.056 120.200 -0.053 0.000 2.683 313 E HA 0.150 4.574 4.350 0.123 0.000 0.339 313 E C -0.998 175.545 176.600 -0.095 0.000 0.921 313 E CA -0.706 55.688 56.400 -0.009 0.000 0.786 313 E CB 0.788 30.430 29.700 -0.096 0.000 1.363 313 E HN 0.621 nan 8.360 nan 0.000 0.401 314 R N 2.315 122.645 120.500 -0.283 0.000 2.523 314 R HA 0.063 4.476 4.340 0.123 0.000 0.281 314 R C -0.588 175.289 176.300 -0.704 0.000 0.969 314 R CA 0.338 55.892 56.100 -0.909 0.000 1.093 314 R CB 0.549 30.427 30.300 -0.703 0.000 0.917 314 R HN 0.314 nan 8.270 nan 0.000 0.408 315 V N 5.810 125.306 119.914 -0.696 0.000 2.406 315 V HA 0.162 4.355 4.120 0.123 0.000 0.272 315 V C 0.098 175.947 176.094 -0.408 0.000 1.043 315 V CA -0.487 61.568 62.300 -0.407 0.000 0.915 315 V CB 0.909 32.582 31.823 -0.249 0.000 0.988 315 V HN 0.698 nan 8.190 nan 0.000 0.466 316 H N 1.694 120.769 119.070 0.008 0.000 2.467 316 H HA 0.386 5.014 4.556 0.120 0.000 0.331 316 H C 0.532 175.973 175.328 0.189 0.000 1.120 316 H CA -0.139 55.960 56.048 0.086 0.000 1.270 316 H CB 1.355 31.127 29.762 0.016 0.000 1.466 316 H HN 0.694 nan 8.280 nan 0.000 0.504 317 S N 1.712 117.623 115.700 0.353 0.000 2.563 317 S HA -0.034 4.510 4.470 0.123 0.000 0.294 317 S C 1.714 176.274 174.600 -0.067 0.000 1.279 317 S CA -0.013 58.232 58.200 0.076 0.000 1.069 317 S CB 0.144 63.382 63.200 0.064 0.000 0.828 317 S HN 0.882 nan 8.310 nan 0.000 0.497 318 G N 3.284 111.890 108.800 -0.324 0.000 2.470 318 G HA2 -0.137 3.896 3.960 0.123 0.000 0.220 318 G HA3 -0.137 3.896 3.960 0.123 0.000 0.220 318 G C 0.525 175.097 174.900 -0.546 0.000 1.121 318 G CA 0.633 45.435 45.100 -0.496 0.000 0.766 318 G HN 0.889 nan 8.290 nan 0.000 0.553 319 Y N 0.008 120.277 120.300 -0.051 0.000 2.524 319 Y HA 0.394 4.989 4.550 0.075 0.000 0.266 319 Y C 1.248 177.134 175.900 -0.023 0.000 1.180 319 Y CA -0.687 57.390 58.100 -0.038 0.000 1.244 319 Y CB 0.175 38.604 38.460 -0.052 0.000 1.125 319 Y HN 0.189 nan 8.280 nan 0.000 0.524 320 E N 0.270 120.508 120.200 0.064 0.000 2.790 320 E HA 0.452 4.876 4.350 0.123 0.000 0.256 320 E C 1.454 178.059 176.600 0.009 0.000 1.246 320 E CA 0.348 56.779 56.400 0.052 0.000 1.041 320 E CB 1.135 30.877 29.700 0.071 0.000 1.272 320 E HN 0.151 nan 8.360 nan 0.000 0.603 321 A N 0.983 123.795 122.820 -0.014 0.000 1.894 321 A HA -0.179 4.214 4.320 0.123 0.000 0.220 321 A C -0.804 176.746 177.584 -0.056 0.000 1.237 321 A CA 2.017 54.030 52.037 -0.040 0.000 0.660 321 A CB -2.016 16.943 19.000 -0.068 0.000 0.835 321 A HN 0.543 nan 8.150 nan 0.000 0.461 322 P HA 0.115 nan 4.420 nan 0.000 0.254 322 P C -0.520 176.747 177.300 -0.054 0.000 1.631 322 P CA -0.315 62.734 63.100 -0.085 0.000 0.861 322 P CB -0.598 31.018 31.700 -0.139 0.000 1.663 323 R N 0.363 120.838 120.500 -0.041 0.000 2.538 323 R HA -0.002 4.411 4.340 0.123 0.000 0.273 323 R C -0.214 176.053 176.300 -0.054 0.000 0.967 323 R CA 0.074 56.146 56.100 -0.047 0.000 1.101 323 R CB -0.370 29.927 30.300 -0.005 0.000 0.908 323 R HN 0.132 nan 8.270 nan 0.000 0.411 324 I N 4.042 124.557 120.570 -0.091 0.000 2.416 324 I HA 0.143 4.387 4.170 0.123 0.000 0.288 324 I C -1.783 174.309 176.117 -0.041 0.000 1.051 324 I CA -2.465 58.793 61.300 -0.070 0.000 1.375 324 I CB 0.838 38.777 38.000 -0.102 0.000 1.407 324 I HN 0.404 nan 8.210 nan 0.000 0.516 325 P HA -0.045 nan 4.420 nan 0.000 0.264 325 P C -1.971 175.331 177.300 0.003 0.000 1.173 325 P CA -0.572 62.525 63.100 -0.005 0.000 0.761 325 P CB 0.016 31.713 31.700 -0.005 0.000 0.794 326 P HA -0.271 nan 4.420 nan 0.000 0.214 326 P C 1.321 178.634 177.300 0.022 0.000 1.164 326 P CA 1.693 64.811 63.100 0.030 0.000 0.942 326 P CB -0.162 31.556 31.700 0.029 0.000 0.791 327 E N -0.505 119.702 120.200 0.012 0.000 2.267 327 E HA -0.184 4.240 4.350 0.123 0.000 0.197 327 E C 1.593 178.193 176.600 -0.000 0.000 0.998 327 E CA 1.172 57.575 56.400 0.004 0.000 0.830 327 E CB -0.452 29.247 29.700 -0.000 0.000 0.751 327 E HN 0.408 nan 8.360 nan 0.000 0.491 328 K N 0.304 120.704 120.400 -0.000 0.000 2.404 328 K HA 0.104 4.498 4.320 0.123 0.000 0.194 328 K C 0.551 177.152 176.600 0.002 0.000 1.023 328 K CA -0.080 56.205 56.287 -0.003 0.000 1.094 328 K CB 0.288 32.783 32.500 -0.008 0.000 0.841 328 K HN -0.093 nan 8.250 nan 0.000 0.523 329 R N 1.647 122.154 120.500 0.011 0.000 4.154 329 R HA 0.184 4.597 4.340 0.123 0.000 0.186 329 R C -0.394 175.954 176.300 0.080 0.000 1.750 329 R CA 0.342 56.459 56.100 0.028 0.000 1.431 329 R CB -0.436 29.888 30.300 0.040 0.000 1.383 329 R HN 0.074 nan 8.270 nan 0.000 0.788 330 I N 2.283 122.893 120.570 0.067 0.000 2.433 330 I HA 0.437 4.680 4.170 0.123 0.000 0.292 330 I C -0.339 175.856 176.117 0.130 0.000 1.001 330 I CA -1.092 60.235 61.300 0.045 0.000 1.119 330 I CB 1.335 39.315 38.000 -0.033 0.000 1.289 330 I HN 0.163 nan 8.210 nan 0.000 0.438 331 F N 3.068 122.978 119.950 -0.066 0.000 2.643 331 F HA 0.849 5.420 4.527 0.074 0.000 0.314 331 F C -0.640 175.104 175.800 -0.094 0.000 1.096 331 F CA -0.731 57.229 58.000 -0.067 0.000 0.953 331 F CB 1.615 40.577 39.000 -0.064 0.000 1.345 331 F HN 0.412 nan 8.300 nan 0.000 0.468 332 T N -0.993 113.557 114.554 -0.007 0.000 2.916 332 T HA 0.831 5.255 4.350 0.123 0.000 0.292 332 T C -0.770 173.972 174.700 0.070 0.000 1.055 332 T CA -0.222 61.763 62.100 -0.191 0.000 1.009 332 T CB 1.601 70.368 68.868 -0.168 0.000 1.118 332 T HN 1.290 nan 8.240 nan 0.000 0.497 333 T N -1.021 113.563 114.554 0.049 0.000 2.909 333 T HA 0.736 5.160 4.350 0.123 0.000 0.299 333 T C -0.855 174.016 174.700 0.285 0.000 1.073 333 T CA -0.735 61.542 62.100 0.295 0.000 0.999 333 T CB 1.767 70.973 68.868 0.563 0.000 1.098 333 T HN 0.789 nan 8.240 nan 0.000 0.477 334 T N 3.026 117.801 114.554 0.370 0.000 2.893 334 T HA 0.707 5.131 4.350 0.123 0.000 0.293 334 T C -1.035 173.950 174.700 0.475 0.000 1.027 334 T CA -0.844 61.437 62.100 0.301 0.000 0.988 334 T CB 1.104 70.079 68.868 0.179 0.000 1.043 334 T HN 1.027 nan 8.240 nan 0.000 0.461 335 H N -0.506 118.765 119.070 0.334 0.000 3.012 335 H HA 0.610 5.239 4.556 0.121 0.000 0.367 335 H C -0.734 174.734 175.328 0.234 0.000 1.211 335 H CA -0.989 55.211 56.048 0.253 0.000 1.139 335 H CB 0.873 30.680 29.762 0.076 0.000 1.838 335 H HN 0.656 nan 8.280 nan 0.000 0.550 336 T N -1.206 113.494 114.554 0.242 0.000 2.847 336 T HA 0.177 4.601 4.350 0.123 0.000 0.279 336 T C -1.832 172.882 174.700 0.024 0.000 0.984 336 T CA -1.800 60.332 62.100 0.053 0.000 0.988 336 T CB 1.150 70.021 68.868 0.005 0.000 1.040 336 T HN 0.303 nan 8.240 nan 0.000 0.528 337 P HA -0.132 nan 4.420 nan 0.000 0.219 337 P C 1.058 178.213 177.300 -0.242 0.000 1.144 337 P CA 0.943 64.025 63.100 -0.030 0.000 0.806 337 P CB -0.212 31.517 31.700 0.048 0.000 0.771 338 N N -1.536 116.890 118.700 -0.455 0.000 2.449 338 N HA -0.055 4.759 4.740 0.123 0.000 0.191 338 N C -0.165 175.145 175.510 -0.334 0.000 1.161 338 N CA -0.184 52.411 53.050 -0.759 0.000 0.863 338 N CB -1.606 36.521 38.487 -0.601 0.000 0.980 338 N HN 0.012 nan 8.380 nan 0.000 0.458 339 C N 0.002 119.206 119.300 -0.160 0.000 4.350 339 C HA -0.155 4.378 4.460 0.123 0.000 0.302 339 C C -0.246 174.587 174.990 -0.261 0.000 1.390 339 C CA -0.326 58.579 59.018 -0.188 0.000 2.016 339 C CB -2.828 24.741 27.740 -0.285 0.000 1.271 339 C HN 0.514 nan 8.230 nan 0.000 0.760 340 L N -0.245 120.897 121.223 -0.134 0.000 2.362 340 L HA 0.623 5.037 4.340 0.123 0.000 0.275 340 L C 0.367 177.255 176.870 0.031 0.000 0.998 340 L CA -0.655 54.128 54.840 -0.096 0.000 0.820 340 L CB 0.847 42.899 42.059 -0.012 0.000 1.270 340 L HN 0.034 nan 8.230 nan 0.000 0.415 341 F N 1.799 121.828 119.950 0.132 0.000 2.623 341 F HA -0.072 4.526 4.527 0.118 0.000 0.383 341 F C 1.290 177.207 175.800 0.196 0.000 1.077 341 F CA 0.158 58.277 58.000 0.200 0.000 1.268 341 F CB 0.532 39.624 39.000 0.154 0.000 1.053 341 F HN 0.568 nan 8.300 nan 0.000 0.571 342 Q N 2.178 122.240 119.800 0.435 0.000 2.378 342 Q HA 0.544 4.958 4.340 0.123 0.000 0.229 342 Q C -0.181 175.990 176.000 0.285 0.000 0.882 342 Q CA 0.498 56.502 55.803 0.336 0.000 0.936 342 Q CB 0.807 29.780 28.738 0.390 0.000 1.092 342 Q HN 0.575 nan 8.270 nan 0.000 0.535 343 A N -0.447 122.558 122.820 0.309 0.000 2.610 343 A HA 0.749 5.142 4.320 0.123 0.000 0.291 343 A C -1.650 176.058 177.584 0.206 0.000 1.086 343 A CA -0.526 51.644 52.037 0.221 0.000 0.677 343 A CB 1.820 20.922 19.000 0.170 0.000 1.278 343 A HN 0.136 nan 8.150 nan 0.000 0.414 344 V N 2.445 122.436 119.914 0.128 0.000 2.752 344 V HA 0.391 4.585 4.120 0.123 0.000 0.302 344 V C -1.344 174.807 176.094 0.096 0.000 1.133 344 V CA -0.594 61.754 62.300 0.080 0.000 0.919 344 V CB 2.048 33.828 31.823 -0.072 0.000 1.026 344 V HN 1.142 nan 8.190 nan 0.000 0.429 345 D N 3.847 124.319 120.400 0.120 0.000 2.354 345 D HA 0.334 5.048 4.640 0.123 0.000 0.247 345 D C 1.178 177.539 176.300 0.102 0.000 1.138 345 D CA 0.323 54.395 54.000 0.120 0.000 0.958 345 D CB 1.258 42.124 40.800 0.111 0.000 1.144 345 D HN 0.594 nan 8.370 nan 0.000 0.458 346 E N 1.174 121.470 120.200 0.160 0.000 2.108 346 E HA -0.300 4.123 4.350 0.123 0.000 0.203 346 E C 2.086 178.735 176.600 0.082 0.000 1.022 346 E CA 2.145 58.683 56.400 0.230 0.000 0.823 346 E CB -0.949 28.925 29.700 0.290 0.000 0.744 346 E HN 0.676 nan 8.360 nan 0.000 0.456 347 R N -0.252 120.291 120.500 0.071 0.000 2.241 347 R HA 0.155 4.569 4.340 0.123 0.000 0.224 347 R C 2.678 178.924 176.300 -0.090 0.000 1.101 347 R CA 0.798 56.914 56.100 0.027 0.000 0.995 347 R CB -0.252 30.099 30.300 0.086 0.000 0.870 347 R HN 0.464 nan 8.270 nan 0.000 0.463 348 A N 0.708 123.442 122.820 -0.143 0.000 1.969 348 A HA -0.075 4.318 4.320 0.123 0.000 0.218 348 A C 2.259 179.575 177.584 -0.446 0.000 1.169 348 A CA 1.024 52.773 52.037 -0.480 0.000 0.635 348 A CB -0.255 18.546 19.000 -0.330 0.000 0.810 348 A HN 0.096 nan 8.150 nan 0.000 0.445 349 V N 0.487 120.199 119.914 -0.337 0.000 2.237 349 V HA -0.169 4.024 4.120 0.123 0.000 0.245 349 V C -0.121 175.859 176.094 -0.190 0.000 1.046 349 V CA 2.462 64.585 62.300 -0.294 0.000 1.007 349 V CB -1.744 29.736 31.823 -0.572 0.000 0.638 349 V HN 0.365 nan 8.190 nan 0.000 0.445 350 P HA -0.090 nan 4.420 nan 0.000 0.218 350 P C 1.693 178.766 177.300 -0.378 0.000 1.149 350 P CA 1.355 64.367 63.100 -0.147 0.000 0.817 350 P CB -0.033 31.615 31.700 -0.088 0.000 0.785 351 L N -2.467 118.528 121.223 -0.380 0.000 2.477 351 L HA 0.097 4.511 4.340 0.123 0.000 0.220 351 L C 1.878 178.612 176.870 -0.227 0.000 1.106 351 L CA 0.643 55.263 54.840 -0.366 0.000 0.851 351 L CB -0.191 41.669 42.059 -0.332 0.000 0.994 351 L HN -0.041 nan 8.230 nan 0.000 0.462 352 L N -1.775 119.236 121.223 -0.354 0.000 2.840 352 L HA 0.366 4.779 4.340 0.123 0.000 0.249 352 L C 1.566 178.216 176.870 -0.365 0.000 1.119 352 L CA 0.632 55.320 54.840 -0.253 0.000 0.930 352 L CB 0.491 42.438 42.059 -0.186 0.000 1.295 352 L HN 0.297 nan 8.230 nan 0.000 0.534 353 G N -0.242 108.246 108.800 -0.520 0.000 2.241 353 G HA2 -0.314 3.720 3.960 0.123 0.000 0.244 353 G HA3 -0.314 3.720 3.960 0.123 0.000 0.244 353 G C 0.079 174.866 174.900 -0.188 0.000 0.998 353 G CA -0.053 44.665 45.100 -0.636 0.000 0.621 353 G HN 0.246 nan 8.290 nan 0.000 0.519 354 Y N 0.597 120.853 120.300 -0.074 0.000 2.354 354 Y HA 0.677 5.296 4.550 0.115 0.000 0.322 354 Y C 0.917 176.764 175.900 -0.090 0.000 1.253 354 Y CA -1.225 56.852 58.100 -0.039 0.000 1.272 354 Y CB 0.801 39.217 38.460 -0.074 0.000 1.255 354 Y HN 0.005 nan 8.280 nan 0.000 0.500 355 L N 3.285 124.576 121.223 0.114 0.000 2.360 355 L HA 0.268 4.681 4.340 0.123 0.000 0.271 355 L C -1.575 175.287 176.870 -0.013 0.000 1.057 355 L CA -2.356 52.457 54.840 -0.044 0.000 0.803 355 L CB 1.028 43.110 42.059 0.039 0.000 1.207 355 L HN 0.418 nan 8.230 nan 0.000 0.445 356 P HA -0.223 nan 4.420 nan 0.000 0.216 356 P C 1.387 178.724 177.300 0.061 0.000 1.154 356 P CA 1.295 64.406 63.100 0.018 0.000 0.865 356 P CB 0.113 31.879 31.700 0.110 0.000 0.789 357 Q N -0.675 119.196 119.800 0.119 0.000 2.297 357 Q HA -0.196 4.217 4.340 0.123 0.000 0.208 357 Q C 0.966 177.019 176.000 0.088 0.000 0.981 357 Q CA 1.561 57.442 55.803 0.131 0.000 0.876 357 Q CB -1.107 27.732 28.738 0.169 0.000 0.921 357 Q HN 0.318 nan 8.270 nan 0.000 0.446 358 D N 0.920 121.358 120.400 0.064 0.000 2.194 358 D HA 0.037 4.751 4.640 0.123 0.000 0.204 358 D C 2.014 178.275 176.300 -0.064 0.000 0.964 358 D CA 0.737 54.762 54.000 0.041 0.000 0.846 358 D CB 0.151 41.030 40.800 0.132 0.000 0.962 358 D HN 0.296 nan 8.370 nan 0.000 0.490 359 L N 0.358 121.500 121.223 -0.136 0.000 2.463 359 L HA 0.198 4.612 4.340 0.123 0.000 0.219 359 L C 0.951 177.846 176.870 0.041 0.000 1.088 359 L CA -0.079 54.640 54.840 -0.201 0.000 0.849 359 L CB 0.386 42.086 42.059 -0.598 0.000 1.012 359 L HN -0.157 nan 8.230 nan 0.000 0.468 360 I N 1.575 122.187 120.570 0.070 0.000 2.752 360 I HA -0.112 4.132 4.170 0.123 0.000 0.289 360 I C 0.735 176.959 176.117 0.179 0.000 1.197 360 I CA 0.538 61.942 61.300 0.173 0.000 1.432 360 I CB 0.325 38.417 38.000 0.154 0.000 1.359 360 I HN 0.343 nan 8.210 nan 0.000 0.571 361 E N 1.516 121.846 120.200 0.217 0.000 3.927 361 E HA -0.185 4.239 4.350 0.123 0.000 0.330 361 E C 0.212 176.886 176.600 0.123 0.000 0.751 361 E CA 1.095 57.585 56.400 0.149 0.000 1.254 361 E CB -1.597 28.168 29.700 0.108 0.000 1.643 361 E HN 0.879 nan 8.360 nan 0.000 0.430 362 T N -2.030 112.636 114.554 0.187 0.000 2.943 362 T HA 0.597 5.020 4.350 0.123 0.000 0.284 362 T C -2.818 171.923 174.700 0.068 0.000 1.015 362 T CA -2.083 60.097 62.100 0.133 0.000 1.042 362 T CB 2.354 71.309 68.868 0.145 0.000 1.055 362 T HN -0.283 nan 8.240 nan 0.000 0.500 363 P HA 0.130 nan 4.420 nan 0.000 0.270 363 P C 1.133 178.294 177.300 -0.233 0.000 1.242 363 P CA -0.401 62.616 63.100 -0.138 0.000 0.768 363 P CB 0.735 32.379 31.700 -0.093 0.000 0.820 364 V N 5.443 125.031 119.914 -0.543 0.000 2.392 364 V HA -0.240 3.954 4.120 0.123 0.000 0.249 364 V C 1.663 177.584 176.094 -0.288 0.000 1.059 364 V CA 2.029 63.897 62.300 -0.720 0.000 1.051 364 V CB -0.941 30.280 31.823 -1.002 0.000 0.658 364 V HN 0.336 nan 8.190 nan 0.000 0.455 365 L N -0.025 121.053 121.223 -0.242 0.000 2.046 365 L HA -0.079 4.334 4.340 0.123 0.000 0.208 365 L C 2.592 179.395 176.870 -0.112 0.000 1.077 365 L CA 2.077 56.828 54.840 -0.150 0.000 0.747 365 L CB -1.080 40.898 42.059 -0.136 0.000 0.896 365 L HN 0.260 nan 8.230 nan 0.000 0.432 366 V N -0.544 119.309 119.914 -0.102 0.000 2.546 366 V HA -0.305 3.889 4.120 0.123 0.000 0.254 366 V C 2.426 178.468 176.094 -0.087 0.000 1.076 366 V CA 1.383 63.640 62.300 -0.071 0.000 1.087 366 V CB -0.586 31.207 31.823 -0.051 0.000 0.674 366 V HN 0.539 nan 8.190 nan 0.000 0.470 367 Q N -0.638 119.068 119.800 -0.155 0.000 2.389 367 Q HA 0.178 4.591 4.340 0.123 0.000 0.204 367 Q C 0.713 176.489 176.000 -0.373 0.000 0.944 367 Q CA 0.415 56.017 55.803 -0.336 0.000 0.908 367 Q CB 0.015 28.401 28.738 -0.587 0.000 1.002 367 Q HN 0.520 nan 8.270 nan 0.000 0.493 368 L N 0.557 121.672 121.223 -0.180 0.000 2.399 368 L HA 0.235 4.648 4.340 0.123 0.000 0.266 368 L C 0.568 177.493 176.870 0.091 0.000 1.114 368 L CA -0.817 54.011 54.840 -0.021 0.000 0.804 368 L CB 0.368 42.439 42.059 0.019 0.000 1.146 368 L HN 0.090 nan 8.230 nan 0.000 0.451 369 H N 3.082 122.137 119.070 -0.025 0.000 3.064 369 H HA -0.027 4.600 4.556 0.120 0.000 0.329 369 H C -1.759 173.497 175.328 -0.119 0.000 1.020 369 H CA -0.514 55.358 56.048 -0.294 0.000 1.402 369 H CB 0.939 30.369 29.762 -0.553 0.000 1.379 369 H HN 0.300 nan 8.280 nan 0.000 0.594 370 P HA -0.201 nan 4.420 nan 0.000 0.218 370 P C 1.308 178.660 177.300 0.088 0.000 1.146 370 P CA 1.513 64.604 63.100 -0.016 0.000 0.813 370 P CB 0.223 31.880 31.700 -0.073 0.000 0.778 371 S N -1.095 114.761 115.700 0.260 0.000 2.377 371 S HA -0.104 4.439 4.470 0.123 0.000 0.223 371 S C 1.538 176.178 174.600 0.067 0.000 1.030 371 S CA 1.147 59.428 58.200 0.135 0.000 0.970 371 S CB -0.828 62.410 63.200 0.064 0.000 0.830 371 S HN 0.073 nan 8.310 nan 0.000 0.473 372 D N 0.895 121.339 120.400 0.073 0.000 2.347 372 D HA 0.040 4.754 4.640 0.123 0.000 0.215 372 D C 2.000 178.330 176.300 0.050 0.000 0.976 372 D CA 0.256 54.297 54.000 0.068 0.000 0.884 372 D CB -0.200 40.656 40.800 0.093 0.000 0.915 372 D HN 0.368 nan 8.370 nan 0.000 0.526 373 R N 0.524 121.045 120.500 0.036 0.000 2.113 373 R HA -0.159 4.255 4.340 0.123 0.000 0.244 373 R C -0.501 175.793 176.300 -0.010 0.000 1.142 373 R CA 1.484 57.586 56.100 0.002 0.000 0.953 373 R CB -1.034 29.262 30.300 -0.008 0.000 0.860 373 R HN 0.230 nan 8.270 nan 0.000 0.438 374 P HA -0.107 nan 4.420 nan 0.000 0.218 374 P C 0.677 177.977 177.300 -0.000 0.000 1.149 374 P CA 0.990 64.089 63.100 -0.001 0.000 0.817 374 P CB 0.040 31.746 31.700 0.010 0.000 0.785 375 L N -2.429 118.803 121.223 0.015 0.000 2.349 375 L HA -0.114 4.300 4.340 0.123 0.000 0.220 375 L C 2.199 179.013 176.870 -0.092 0.000 1.130 375 L CA 1.559 56.407 54.840 0.013 0.000 0.791 375 L CB -1.255 40.855 42.059 0.084 0.000 0.918 375 L HN -0.001 nan 8.230 nan 0.000 0.444 376 M N -1.193 118.360 119.600 -0.078 0.000 2.394 376 M HA -0.049 4.505 4.480 0.123 0.000 0.264 376 M C 1.875 178.182 176.300 0.011 0.000 1.073 376 M CA 1.188 56.443 55.300 -0.075 0.000 1.111 376 M CB -0.338 32.224 32.600 -0.063 0.000 1.401 376 M HN 0.241 nan 8.290 nan 0.000 0.448 377 L N -0.371 120.837 121.223 -0.024 0.000 2.131 377 L HA 0.145 4.558 4.340 0.123 0.000 0.206 377 L C 2.162 179.036 176.870 0.007 0.000 1.087 377 L CA 1.789 56.619 54.840 -0.017 0.000 0.767 377 L CB -0.978 41.065 42.059 -0.028 0.000 0.917 377 L HN 0.229 nan 8.230 nan 0.000 0.441 378 A N -0.292 122.524 122.820 -0.006 0.000 1.897 378 A HA -0.103 4.291 4.320 0.123 0.000 0.215 378 A C 2.248 179.816 177.584 -0.027 0.000 1.181 378 A CA 1.749 53.785 52.037 -0.001 0.000 0.620 378 A CB -0.757 18.263 19.000 0.034 0.000 0.821 378 A HN 0.447 nan 8.150 nan 0.000 0.443 379 I N -1.052 119.457 120.570 -0.102 0.000 2.286 379 I HA -0.284 3.959 4.170 0.123 0.000 0.248 379 I C 2.376 178.391 176.117 -0.170 0.000 1.115 379 I CA 1.617 62.805 61.300 -0.188 0.000 1.392 379 I CB -0.444 37.210 38.000 -0.576 0.000 1.065 379 I HN 0.407 nan 8.210 nan 0.000 0.418 380 H N 0.499 119.467 119.070 -0.170 0.000 2.395 380 H HA -0.075 4.554 4.556 0.123 0.000 0.299 380 H C 2.211 177.514 175.328 -0.042 0.000 1.070 380 H CA 1.168 57.152 56.048 -0.106 0.000 1.356 380 H CB 0.030 29.732 29.762 -0.102 0.000 1.401 380 H HN 0.148 nan 8.280 nan 0.000 0.524 381 K N 0.289 120.725 120.400 0.059 0.000 2.032 381 K HA -0.188 4.206 4.320 0.123 0.000 0.209 381 K C 2.112 178.702 176.600 -0.017 0.000 1.048 381 K CA 1.483 57.781 56.287 0.019 0.000 0.927 381 K CB 0.039 32.538 32.500 -0.001 0.000 0.712 381 K HN 0.001 nan 8.250 nan 0.000 0.441 382 K N 1.634 121.992 120.400 -0.069 0.000 2.097 382 K HA -0.065 4.329 4.320 0.123 0.000 0.206 382 K C 1.688 178.250 176.600 -0.063 0.000 1.049 382 K CA 1.221 57.398 56.287 -0.182 0.000 0.933 382 K CB -0.274 31.941 32.500 -0.475 0.000 0.717 382 K HN 0.105 nan 8.250 nan 0.000 0.442 383 I N 0.280 120.908 120.570 0.097 0.000 2.208 383 I HA -0.282 3.961 4.170 0.123 0.000 0.245 383 I C 2.264 178.444 176.117 0.105 0.000 1.097 383 I CA 1.068 62.493 61.300 0.208 0.000 1.363 383 I CB -0.180 37.858 38.000 0.064 0.000 1.051 383 I HN 0.201 nan 8.210 nan 0.000 0.413 384 L N 0.101 121.361 121.223 0.062 0.000 2.027 384 L HA -0.252 4.162 4.340 0.123 0.000 0.206 384 L C 2.619 179.509 176.870 0.033 0.000 1.074 384 L CA 1.592 56.461 54.840 0.049 0.000 0.745 384 L CB -0.281 41.803 42.059 0.041 0.000 0.898 384 L HN 0.330 nan 8.230 nan 0.000 0.433 385 Q N -0.814 118.992 119.800 0.010 0.000 2.224 385 Q HA -0.138 4.275 4.340 0.123 0.000 0.203 385 Q C 2.139 178.143 176.000 0.006 0.000 0.970 385 Q CA 1.253 57.052 55.803 -0.006 0.000 0.865 385 Q CB -0.148 28.566 28.738 -0.040 0.000 0.922 385 Q HN 0.549 nan 8.270 nan 0.000 0.445 386 A N 0.594 123.432 122.820 0.030 0.000 2.119 386 A HA 0.109 4.503 4.320 0.123 0.000 0.217 386 A C 1.762 179.391 177.584 0.075 0.000 1.153 386 A CA 0.857 52.936 52.037 0.071 0.000 0.692 386 A CB -0.760 18.350 19.000 0.184 0.000 0.799 386 A HN 0.469 nan 8.150 nan 0.000 0.458 387 G N -2.143 106.695 108.800 0.064 0.000 2.269 387 G HA2 0.062 4.096 3.960 0.123 0.000 0.277 387 G HA3 0.062 4.096 3.960 0.123 0.000 0.277 387 G C 1.475 176.414 174.900 0.066 0.000 1.008 387 G CA 1.271 46.404 45.100 0.055 0.000 0.774 387 G HN 2.078 nan 8.290 nan 0.000 0.511 388 G N -1.854 106.996 108.800 0.084 0.000 2.278 388 G HA2 -0.059 3.974 3.960 0.123 0.000 0.210 388 G HA3 -0.059 3.974 3.960 0.123 0.000 0.210 388 G C 0.330 175.278 174.900 0.081 0.000 1.000 388 G CA 0.808 45.956 45.100 0.079 0.000 0.635 388 G HN 1.591 nan 8.290 nan 0.000 0.495 389 Q N 2.651 122.510 119.800 0.099 0.000 2.281 389 Q HA 0.522 4.935 4.340 0.123 0.000 0.267 389 Q C -2.218 173.879 176.000 0.162 0.000 1.053 389 Q CA -1.456 54.410 55.803 0.106 0.000 0.905 389 Q CB 0.606 29.404 28.738 0.099 0.000 1.195 389 Q HN 0.328 nan 8.270 nan 0.000 0.398 390 P HA 0.139 nan 4.420 nan 0.000 0.269 390 P C -1.284 176.115 177.300 0.165 0.000 1.209 390 P CA 0.093 63.220 63.100 0.046 0.000 0.776 390 P CB 0.295 31.975 31.700 -0.034 0.000 0.876 391 F N -1.005 118.984 119.950 0.064 0.000 2.631 391 F HA 0.582 5.184 4.527 0.125 0.000 0.308 391 F C -1.086 174.784 175.800 0.118 0.000 1.097 391 F CA -1.254 56.797 58.000 0.085 0.000 0.952 391 F CB 1.178 40.242 39.000 0.106 0.000 1.307 391 F HN 0.023 nan 8.300 nan 0.000 0.450 392 D N 1.520 122.078 120.400 0.262 0.000 2.210 392 D HA 0.253 4.966 4.640 0.123 0.000 0.249 392 D C -1.542 174.995 176.300 0.394 0.000 1.062 392 D CA 0.182 54.290 54.000 0.179 0.000 0.891 392 D CB 1.859 42.718 40.800 0.099 0.000 1.186 392 D HN 0.699 nan 8.370 nan 0.000 0.432 393 Y N 0.667 121.107 120.300 0.233 0.000 2.499 393 Y HA 0.287 4.904 4.550 0.111 0.000 0.347 393 Y C 0.598 176.615 175.900 0.195 0.000 0.987 393 Y CA -0.771 57.513 58.100 0.307 0.000 1.044 393 Y CB 1.166 39.908 38.460 0.470 0.000 1.245 393 Y HN 0.464 nan 8.280 nan 0.000 0.461 394 S N 4.705 120.020 115.700 -0.641 0.000 2.737 394 S HA 0.091 4.635 4.470 0.123 0.000 0.249 394 S C -2.557 172.072 174.600 0.048 0.000 1.415 394 S CA -0.749 57.242 58.200 -0.348 0.000 0.967 394 S CB -0.708 62.180 63.200 -0.519 0.000 0.937 394 S HN 0.602 nan 8.310 nan 0.000 0.574 395 P HA 0.339 nan 4.420 nan 0.000 0.271 395 P C -0.915 176.543 177.300 0.264 0.000 1.216 395 P CA -0.314 62.882 63.100 0.161 0.000 0.771 395 P CB 0.118 31.867 31.700 0.082 0.000 0.864 396 I N 0.050 120.788 120.570 0.280 0.000 2.545 396 I HA 0.617 4.861 4.170 0.123 0.000 0.292 396 I C -0.102 176.158 176.117 0.239 0.000 1.040 396 I CA -1.587 59.880 61.300 0.279 0.000 1.068 396 I CB 1.993 40.194 38.000 0.336 0.000 1.251 396 I HN 0.038 nan 8.210 nan 0.000 0.424 397 R N 3.909 124.527 120.500 0.197 0.000 2.254 397 R HA 0.592 5.006 4.340 0.123 0.000 0.318 397 R C -1.556 174.983 176.300 0.397 0.000 1.031 397 R CA -0.151 56.088 56.100 0.232 0.000 0.905 397 R CB 0.914 31.233 30.300 0.030 0.000 1.050 397 R HN 0.659 nan 8.270 nan 0.000 0.456 398 F N 2.221 122.373 119.950 0.336 0.000 2.482 398 F HA 0.428 5.026 4.527 0.118 0.000 0.331 398 F C 0.295 176.316 175.800 0.368 0.000 1.115 398 F CA -0.846 57.362 58.000 0.347 0.000 0.955 398 F CB 1.169 40.319 39.000 0.250 0.000 1.136 398 F HN 0.258 nan 8.300 nan 0.000 0.452 399 R N 3.350 123.937 120.500 0.145 0.000 2.389 399 R HA 0.284 4.698 4.340 0.123 0.000 0.295 399 R C -0.058 176.321 176.300 0.132 0.000 1.075 399 R CA 0.008 56.013 56.100 -0.158 0.000 1.005 399 R CB 0.750 30.840 30.300 -0.349 0.000 0.987 399 R HN 0.827 nan 8.270 nan 0.000 0.452 400 T N 0.556 115.103 114.554 -0.011 0.000 2.884 400 T HA 0.185 4.608 4.350 0.123 0.000 0.277 400 T C 1.130 175.628 174.700 -0.337 0.000 0.976 400 T CA -0.863 61.200 62.100 -0.061 0.000 0.956 400 T CB 1.442 70.231 68.868 -0.131 0.000 1.113 400 T HN 0.597 nan 8.240 nan 0.000 0.554 401 R N 1.395 121.442 120.500 -0.754 0.000 2.091 401 R HA -0.116 4.298 4.340 0.123 0.000 0.238 401 R C 1.808 177.906 176.300 -0.337 0.000 1.136 401 R CA 2.359 57.981 56.100 -0.797 0.000 0.959 401 R CB -1.470 28.356 30.300 -0.789 0.000 0.856 401 R HN 0.871 nan 8.270 nan 0.000 0.437 402 N N -0.967 117.578 118.700 -0.258 0.000 2.521 402 N HA 0.085 4.899 4.740 0.123 0.000 0.188 402 N C 0.927 176.353 175.510 -0.141 0.000 1.146 402 N CA 0.934 53.890 53.050 -0.156 0.000 0.893 402 N CB 0.160 38.570 38.487 -0.128 0.000 0.975 402 N HN 0.409 nan 8.380 nan 0.000 0.451 403 G N -1.129 107.563 108.800 -0.180 0.000 2.194 403 G HA2 -0.261 3.773 3.960 0.123 0.000 0.236 403 G HA3 -0.261 3.773 3.960 0.123 0.000 0.236 403 G C -0.416 174.327 174.900 -0.261 0.000 0.987 403 G CA -0.002 44.982 45.100 -0.193 0.000 0.635 403 G HN 0.492 nan 8.290 nan 0.000 0.520 404 E N -0.396 119.674 120.200 -0.217 0.000 2.283 404 E HA 0.565 4.989 4.350 0.123 0.000 0.271 404 E C -0.809 175.678 176.600 -0.189 0.000 1.031 404 E CA -0.745 55.556 56.400 -0.164 0.000 0.868 404 E CB 0.907 30.548 29.700 -0.098 0.000 1.094 404 E HN 0.284 nan 8.360 nan 0.000 0.401 405 Y N 1.374 121.700 120.300 0.043 0.000 2.320 405 Y HA 0.291 4.902 4.550 0.103 0.000 0.334 405 Y C 0.462 176.406 175.900 0.073 0.000 1.055 405 Y CA -0.732 57.428 58.100 0.099 0.000 1.143 405 Y CB 0.664 39.226 38.460 0.169 0.000 1.193 405 Y HN 0.340 nan 8.280 nan 0.000 0.477 406 I N -0.752 119.986 120.570 0.280 0.000 2.607 406 I HA 0.699 4.942 4.170 0.123 0.000 0.305 406 I C -0.522 175.734 176.117 0.231 0.000 0.995 406 I CA -0.778 60.629 61.300 0.177 0.000 1.148 406 I CB 2.021 40.107 38.000 0.142 0.000 1.323 406 I HN 0.354 nan 8.210 nan 0.000 0.461 407 T N 6.043 120.693 114.554 0.160 0.000 2.795 407 T HA 0.642 5.065 4.350 0.123 0.000 0.282 407 T C -0.234 174.554 174.700 0.147 0.000 0.980 407 T CA -0.390 61.799 62.100 0.149 0.000 1.012 407 T CB 1.134 70.059 68.868 0.094 0.000 0.936 407 T HN 0.374 nan 8.240 nan 0.000 0.457 408 L N 2.583 123.901 121.223 0.158 0.000 2.342 408 L HA 0.530 4.944 4.340 0.123 0.000 0.271 408 L C -0.314 176.628 176.870 0.121 0.000 1.008 408 L CA -1.102 53.811 54.840 0.122 0.000 0.818 408 L CB 1.687 43.790 42.059 0.073 0.000 1.296 408 L HN 0.478 nan 8.230 nan 0.000 0.427 409 D N 1.587 122.032 120.400 0.075 0.000 2.373 409 D HA 0.290 5.003 4.640 0.123 0.000 0.227 409 D C -0.214 176.098 176.300 0.021 0.000 1.091 409 D CA -0.024 54.014 54.000 0.064 0.000 0.840 409 D CB 1.814 42.629 40.800 0.025 0.000 1.060 409 D HN 0.538 nan 8.370 nan 0.000 0.502 410 T N -1.034 113.558 114.554 0.063 0.000 2.823 410 T HA 0.560 4.984 4.350 0.123 0.000 0.279 410 T C 0.022 174.522 174.700 -0.333 0.000 0.998 410 T CA -0.794 61.223 62.100 -0.139 0.000 0.994 410 T CB 1.345 70.167 68.868 -0.077 0.000 0.960 410 T HN -0.019 nan 8.240 nan 0.000 0.448 411 S N 2.553 117.890 115.700 -0.604 0.000 2.433 411 S HA 0.480 5.024 4.470 0.123 0.000 0.310 411 S C -1.111 173.003 174.600 -0.811 0.000 1.097 411 S CA -0.878 57.000 58.200 -0.537 0.000 1.103 411 S CB 0.148 63.115 63.200 -0.389 0.000 0.992 411 S HN 0.748 nan 8.310 nan 0.000 0.469 412 W N 1.535 122.437 121.300 -0.663 0.000 2.570 412 W HA 0.736 5.472 4.660 0.128 0.000 0.337 412 W C 0.714 176.904 176.519 -0.548 0.000 1.067 412 W CA -0.277 56.676 57.345 -0.653 0.000 1.229 412 W CB 1.601 30.583 29.460 -0.795 0.000 1.355 412 W HN 0.597 nan 8.180 nan 0.000 0.555 413 S N 0.707 116.355 115.700 -0.088 0.000 2.757 413 S HA 0.783 5.326 4.470 0.123 0.000 0.285 413 S C -1.051 173.485 174.600 -0.106 0.000 1.196 413 S CA -0.504 57.640 58.200 -0.092 0.000 0.856 413 S CB 0.930 64.035 63.200 -0.159 0.000 1.212 413 S HN 0.613 nan 8.310 nan 0.000 0.516 414 S N 0.458 116.086 115.700 -0.120 0.000 2.570 414 S HA 0.777 5.321 4.470 0.123 0.000 0.270 414 S C -2.024 172.566 174.600 -0.017 0.000 1.149 414 S CA -0.638 57.494 58.200 -0.112 0.000 0.837 414 S CB 0.944 64.150 63.200 0.010 0.000 1.124 414 S HN 0.402 nan 8.310 nan 0.000 0.465 415 F N 1.335 121.354 119.950 0.114 0.000 2.388 415 F HA 0.564 5.166 4.527 0.126 0.000 0.358 415 F C -0.033 175.825 175.800 0.096 0.000 1.122 415 F CA -1.710 56.367 58.000 0.128 0.000 1.056 415 F CB 0.983 40.135 39.000 0.253 0.000 1.155 415 F HN 0.484 nan 8.300 nan 0.000 0.461 416 I N 3.833 124.543 120.570 0.233 0.000 2.321 416 I HA 0.161 4.404 4.170 0.123 0.000 0.291 416 I C 0.495 176.631 176.117 0.032 0.000 0.998 416 I CA -0.699 60.664 61.300 0.105 0.000 1.227 416 I CB 0.795 38.830 38.000 0.058 0.000 1.368 416 I HN 0.458 nan 8.210 nan 0.000 0.466 417 N N 8.905 127.623 118.700 0.030 0.000 2.411 417 N HA 0.013 4.827 4.740 0.123 0.000 0.261 417 N C -1.867 173.549 175.510 -0.158 0.000 1.248 417 N CA -0.916 52.124 53.050 -0.017 0.000 0.885 417 N CB 1.347 39.892 38.487 0.095 0.000 1.062 417 N HN 0.290 nan 8.380 nan 0.000 0.471 418 P HA 0.005 nan 4.420 nan 0.000 0.230 418 P C 0.667 177.614 177.300 -0.588 0.000 1.158 418 P CA 0.921 63.636 63.100 -0.641 0.000 0.769 418 P CB 0.139 31.237 31.700 -1.005 0.000 0.807 419 W N -0.753 120.561 121.300 0.023 0.000 2.699 419 W HA 0.170 4.904 4.660 0.123 0.000 0.267 419 W C 1.948 178.476 176.519 0.016 0.000 1.182 419 W CA 0.939 58.294 57.345 0.017 0.000 1.453 419 W CB -1.251 28.217 29.460 0.014 0.000 1.054 419 W HN 0.046 nan 8.180 nan 0.000 0.595 420 S N 0.011 115.843 115.700 0.220 0.000 2.535 420 S HA 0.100 4.643 4.470 0.123 0.000 0.214 420 S C 1.009 175.652 174.600 0.072 0.000 0.980 420 S CA 0.008 58.288 58.200 0.133 0.000 0.907 420 S CB 0.028 63.303 63.200 0.126 0.000 0.790 420 S HN 0.037 nan 8.310 nan 0.000 0.510 421 R N 0.580 121.106 120.500 0.043 0.000 3.953 421 R HA -0.097 4.317 4.340 0.123 0.000 0.340 421 R C -0.802 175.515 176.300 0.028 0.000 1.195 421 R CA 0.972 57.082 56.100 0.017 0.000 0.929 421 R CB -2.471 27.839 30.300 0.017 0.000 1.402 421 R HN 0.614 nan 8.270 nan 0.000 0.540 422 K N 0.457 120.881 120.400 0.039 0.000 2.098 422 K HA 0.466 4.859 4.320 0.123 0.000 0.258 422 K C 0.769 177.394 176.600 0.040 0.000 0.973 422 K CA -0.847 55.463 56.287 0.038 0.000 0.898 422 K CB 1.226 33.748 32.500 0.037 0.000 1.057 422 K HN -0.055 nan 8.250 nan 0.000 0.447 423 I N 1.909 122.504 120.570 0.041 0.000 2.533 423 I HA -0.090 4.154 4.170 0.123 0.000 0.284 423 I C 0.943 177.058 176.117 -0.003 0.000 1.109 423 I CA 0.428 61.757 61.300 0.048 0.000 1.412 423 I CB 1.119 39.152 38.000 0.055 0.000 1.396 423 I HN 0.704 nan 8.210 nan 0.000 0.543 424 S N 5.373 121.062 115.700 -0.018 0.000 2.468 424 S HA 0.272 4.816 4.470 0.123 0.000 0.226 424 S C -0.129 174.116 174.600 -0.591 0.000 1.051 424 S CA 0.389 58.413 58.200 -0.293 0.000 0.943 424 S CB 0.249 63.305 63.200 -0.239 0.000 0.810 424 S HN 0.426 nan 8.310 nan 0.000 0.509 425 F N 0.391 120.425 119.950 0.140 0.000 2.591 425 F HA 0.561 5.161 4.527 0.122 0.000 0.309 425 F C -1.065 174.674 175.800 -0.102 0.000 1.098 425 F CA -1.096 56.943 58.000 0.065 0.000 0.937 425 F CB 1.126 40.252 39.000 0.210 0.000 1.250 425 F HN -0.176 nan 8.300 nan 0.000 0.447 426 I N 4.261 124.786 120.570 -0.075 0.000 2.354 426 I HA 0.441 4.685 4.170 0.123 0.000 0.292 426 I C -0.267 175.734 176.117 -0.194 0.000 0.989 426 I CA -0.585 60.576 61.300 -0.232 0.000 1.188 426 I CB 1.193 38.892 38.000 -0.502 0.000 1.342 426 I HN 0.388 nan 8.210 nan 0.000 0.457 427 I N 2.656 123.110 120.570 -0.193 0.000 2.474 427 I HA 0.940 5.184 4.170 0.123 0.000 0.294 427 I C 0.048 176.042 176.117 -0.205 0.000 1.005 427 I CA -0.545 60.629 61.300 -0.209 0.000 1.113 427 I CB 1.890 39.616 38.000 -0.456 0.000 1.289 427 I HN 0.596 nan 8.210 nan 0.000 0.436 428 G N 4.620 113.211 108.800 -0.348 0.000 2.566 428 G HA2 0.590 4.624 3.960 0.123 0.000 0.311 428 G HA3 0.590 4.624 3.960 0.123 0.000 0.311 428 G C -1.392 172.789 174.900 -1.199 0.000 1.322 428 G CA -0.933 43.579 45.100 -0.979 0.000 0.969 428 G HN 0.785 nan 8.290 nan 0.000 0.490 429 R N 1.438 121.214 120.500 -1.206 0.000 2.310 429 R HA 0.419 4.833 4.340 0.123 0.000 0.324 429 R C -0.876 174.768 176.300 -1.093 0.000 0.955 429 R CA -0.675 54.855 56.100 -0.950 0.000 0.830 429 R CB 0.511 30.492 30.300 -0.532 0.000 1.154 429 R HN 0.635 nan 8.270 nan 0.000 0.458 430 H N 2.701 121.338 119.070 -0.722 0.000 2.529 430 H HA 0.350 4.976 4.556 0.117 0.000 0.348 430 H C -0.661 174.391 175.328 -0.460 0.000 1.152 430 H CA -0.882 54.749 56.048 -0.695 0.000 1.202 430 H CB 1.925 31.051 29.762 -1.059 0.000 1.562 430 H HN 0.184 nan 8.280 nan 0.000 0.515 431 K N 2.286 122.611 120.400 -0.125 0.000 2.345 431 K HA 0.259 4.652 4.320 0.123 0.000 0.255 431 K C -1.084 175.548 176.600 0.052 0.000 0.934 431 K CA -0.853 55.415 56.287 -0.033 0.000 0.801 431 K CB 1.721 34.199 32.500 -0.036 0.000 1.137 431 K HN 0.362 nan 8.250 nan 0.000 0.424 432 V N 6.458 126.445 119.914 0.121 0.000 2.372 432 V HA 0.213 4.407 4.120 0.123 0.000 0.261 432 V C 1.418 177.588 176.094 0.127 0.000 1.055 432 V CA -0.258 62.145 62.300 0.171 0.000 0.930 432 V CB 0.534 32.515 31.823 0.264 0.000 1.031 432 V HN 0.749 nan 8.190 nan 0.000 0.479 433 R N 3.826 124.386 120.500 0.101 0.000 2.290 433 R HA 0.318 4.731 4.340 0.123 0.000 0.197 433 R C -0.294 176.049 176.300 0.071 0.000 0.913 433 R CA 0.124 56.269 56.100 0.075 0.000 1.040 433 R CB 0.481 30.814 30.300 0.056 0.000 0.992 433 R HN 0.420 nan 8.270 nan 0.000 0.500 434 V N 1.227 121.189 119.914 0.079 0.000 2.610 434 V HA 0.446 4.639 4.120 0.123 0.000 0.288 434 V C 0.159 176.259 176.094 0.011 0.000 1.055 434 V CA -0.772 61.555 62.300 0.046 0.000 0.902 434 V CB 1.385 33.230 31.823 0.038 0.000 1.030 434 V HN 0.413 nan 8.190 nan 0.000 0.448 435 G N 5.358 114.126 108.800 -0.055 0.000 2.553 435 G HA2 0.626 4.660 3.960 0.123 0.000 0.278 435 G HA3 0.626 4.660 3.960 0.123 0.000 0.278 435 G C -2.455 172.231 174.900 -0.355 0.000 1.349 435 G CA -0.916 43.969 45.100 -0.358 0.000 1.037 435 G HN 0.537 nan 8.290 nan 0.000 0.508 436 P HA 0.280 nan 4.420 nan 0.000 0.282 436 P C 0.450 177.619 177.300 -0.218 0.000 1.259 436 P CA -0.691 62.226 63.100 -0.305 0.000 0.826 436 P CB 1.879 33.381 31.700 -0.329 0.000 1.064 437 L N 0.608 121.760 121.223 -0.118 0.000 2.017 437 L HA -0.062 4.352 4.340 0.123 0.000 0.208 437 L C 1.347 178.174 176.870 -0.072 0.000 1.073 437 L CA 1.736 56.532 54.840 -0.074 0.000 0.745 437 L CB -1.774 40.261 42.059 -0.040 0.000 0.894 437 L HN 0.515 nan 8.230 nan 0.000 0.432 438 N N 0.784 119.437 118.700 -0.078 0.000 2.402 438 N HA -0.048 4.766 4.740 0.123 0.000 0.252 438 N C 1.165 176.632 175.510 -0.072 0.000 1.118 438 N CA 0.114 53.129 53.050 -0.058 0.000 0.945 438 N CB 0.533 38.989 38.487 -0.051 0.000 1.147 438 N HN 0.422 nan 8.380 nan 0.000 0.495 439 E N 1.291 121.471 120.200 -0.033 0.000 2.331 439 E HA -0.242 4.182 4.350 0.123 0.000 0.199 439 E C -0.547 176.082 176.600 0.047 0.000 1.008 439 E CA 0.814 57.224 56.400 0.017 0.000 0.843 439 E CB -0.062 29.671 29.700 0.055 0.000 0.761 439 E HN 0.543 nan 8.360 nan 0.000 0.507 440 D N 0.835 121.244 120.400 0.014 0.000 2.468 440 D HA 0.025 4.739 4.640 0.123 0.000 0.218 440 D C 0.462 176.731 176.300 -0.053 0.000 1.155 440 D CA -0.223 53.790 54.000 0.023 0.000 0.924 440 D CB 1.519 42.348 40.800 0.048 0.000 1.029 440 D HN -0.015 nan 8.370 nan 0.000 0.515 441 V N 4.133 123.954 119.914 -0.156 0.000 3.141 441 V HA -0.068 4.126 4.120 0.123 0.000 0.265 441 V C 1.045 176.895 176.094 -0.406 0.000 1.126 441 V CA 1.255 63.371 62.300 -0.306 0.000 1.141 441 V CB -0.626 30.990 31.823 -0.344 0.000 0.743 441 V HN 0.511 nan 8.190 nan 0.000 0.492 442 F N 0.917 120.820 119.950 -0.078 0.000 2.664 442 F HA 0.439 5.050 4.527 0.139 0.000 0.296 442 F C 1.634 177.385 175.800 -0.082 0.000 1.125 442 F CA 0.078 58.017 58.000 -0.102 0.000 1.444 442 F CB -0.891 38.061 39.000 -0.080 0.000 1.114 442 F HN 0.145 nan 8.300 nan 0.000 0.576 443 A N 0.867 123.734 122.820 0.079 0.000 2.492 443 A HA 0.478 4.872 4.320 0.123 0.000 0.236 443 A C 0.718 178.303 177.584 0.001 0.000 1.078 443 A CA -0.037 52.024 52.037 0.041 0.000 0.773 443 A CB -0.288 18.723 19.000 0.017 0.000 1.023 443 A HN 0.269 nan 8.150 nan 0.000 0.504 444 A N 1.373 124.200 122.820 0.012 0.000 2.366 444 A HA 0.579 4.973 4.320 0.123 0.000 0.249 444 A C -0.915 176.656 177.584 -0.022 0.000 1.084 444 A CA -0.217 51.820 52.037 0.001 0.000 0.794 444 A CB -0.507 18.506 19.000 0.022 0.000 1.034 444 A HN 1.180 nan 8.150 nan 0.000 0.491 445 P HA 0.396 nan 4.420 nan 0.000 0.287 445 P C -2.170 175.117 177.300 -0.023 0.000 1.281 445 P CA -1.465 61.611 63.100 -0.041 0.000 0.781 445 P CB 0.383 32.051 31.700 -0.053 0.000 0.903 446 P HA 0.279 nan 4.420 nan 0.000 0.238 446 P C -0.376 176.918 177.300 -0.010 0.000 1.714 446 P CA 0.249 63.342 63.100 -0.012 0.000 0.908 446 P CB -0.791 30.901 31.700 -0.012 0.000 1.893 447 C N 0.462 119.756 119.300 -0.010 0.000 3.268 447 C HA 0.338 4.872 4.460 0.123 0.000 0.374 447 C C -2.543 172.445 174.990 -0.003 0.000 1.126 447 C CA -1.122 57.892 59.018 -0.006 0.000 1.162 447 C CB 0.822 28.555 27.740 -0.011 0.000 1.503 447 C HN 0.190 nan 8.230 nan 0.000 0.538 448 P HA 0.345 nan 4.420 nan 0.000 0.268 448 P C -0.004 177.299 177.300 0.005 0.000 1.189 448 P CA 0.824 63.927 63.100 0.005 0.000 0.771 448 P CB 0.429 32.133 31.700 0.005 0.000 0.822 456 S N 0.628 116.317 115.700 -0.018 0.000 2.436 456 S HA 0.002 4.546 4.470 0.123 0.000 0.228 456 S C 1.859 176.442 174.600 -0.028 0.000 1.014 456 S CA 1.155 59.343 58.200 -0.020 0.000 0.950 456 S CB -0.698 62.492 63.200 -0.016 0.000 0.784 456 S HN 0.056 nan 8.310 nan 0.000 0.504 457 V N 1.743 121.638 119.914 -0.031 0.000 2.379 457 V HA -0.097 4.097 4.120 0.123 0.000 0.245 457 V C 2.921 178.987 176.094 -0.047 0.000 1.044 457 V CA 1.919 64.193 62.300 -0.044 0.000 1.036 457 V CB -0.951 30.845 31.823 -0.045 0.000 0.664 457 V HN 0.482 nan 8.190 nan 0.000 0.453 458 Q N 1.291 121.070 119.800 -0.035 0.000 2.050 458 Q HA -0.237 4.176 4.340 0.123 0.000 0.202 458 Q C 2.196 178.180 176.000 -0.026 0.000 0.980 458 Q CA 2.442 58.227 55.803 -0.030 0.000 0.840 458 Q CB -0.330 28.396 28.738 -0.019 0.000 0.898 458 Q HN 0.841 nan 8.270 nan 0.000 0.424 459 E N -0.206 119.979 120.200 -0.024 0.000 2.047 459 E HA -0.198 4.225 4.350 0.123 0.000 0.191 459 E C 2.174 178.756 176.600 -0.030 0.000 0.987 459 E CA 1.095 57.481 56.400 -0.022 0.000 0.799 459 E CB -0.776 28.913 29.700 -0.019 0.000 0.752 459 E HN 0.443 nan 8.360 nan 0.000 0.449 460 L N 1.289 122.489 121.223 -0.039 0.000 2.012 460 L HA -0.175 4.239 4.340 0.123 0.000 0.210 460 L C 2.438 179.266 176.870 -0.071 0.000 1.073 460 L CA 1.996 56.804 54.840 -0.053 0.000 0.748 460 L CB -0.485 41.539 42.059 -0.058 0.000 0.891 460 L HN 0.261 nan 8.230 nan 0.000 0.431 461 T N -0.558 113.951 114.554 -0.075 0.000 2.759 461 T HA -0.172 4.252 4.350 0.123 0.000 0.269 461 T C 1.619 176.300 174.700 -0.032 0.000 1.042 461 T CA 1.352 63.397 62.100 -0.091 0.000 1.140 461 T CB -0.142 68.671 68.868 -0.091 0.000 0.864 461 T HN 0.360 nan 8.240 nan 0.000 0.455 462 E N 1.275 121.472 120.200 -0.005 0.000 2.208 462 E HA -0.049 4.375 4.350 0.123 0.000 0.193 462 E C 2.289 178.893 176.600 0.007 0.000 0.988 462 E CA 0.749 57.168 56.400 0.031 0.000 0.828 462 E CB -0.223 29.483 29.700 0.008 0.000 0.763 462 E HN 0.641 nan 8.360 nan 0.000 0.478 463 Q N 0.237 120.024 119.800 -0.023 0.000 1.994 463 Q HA 0.008 4.421 4.340 0.123 0.000 0.198 463 Q C 2.442 178.418 176.000 -0.040 0.000 0.976 463 Q CA 0.894 56.677 55.803 -0.034 0.000 0.828 463 Q CB -0.117 28.597 28.738 -0.041 0.000 0.894 463 Q HN 0.261 nan 8.270 nan 0.000 0.432 464 I N 0.206 120.726 120.570 -0.084 0.000 2.264 464 I HA -0.338 3.906 4.170 0.123 0.000 0.248 464 I C 2.447 178.531 176.117 -0.055 0.000 1.111 464 I CA 1.417 62.624 61.300 -0.154 0.000 1.382 464 I CB -0.462 37.310 38.000 -0.379 0.000 1.060 464 I HN 0.359 nan 8.210 nan 0.000 0.418 465 H N 0.706 119.700 119.070 -0.127 0.000 2.299 465 H HA -0.192 4.438 4.556 0.124 0.000 0.302 465 H C 2.512 177.808 175.328 -0.053 0.000 1.078 465 H CA 1.285 57.284 56.048 -0.081 0.000 1.323 465 H CB 0.256 29.978 29.762 -0.067 0.000 1.381 465 H HN 0.011 nan 8.280 nan 0.000 0.498 466 R N 0.938 121.424 120.500 -0.023 0.000 2.083 466 R HA -0.135 4.278 4.340 0.123 0.000 0.237 466 R C 2.682 178.959 176.300 -0.038 0.000 1.137 466 R CA 1.428 57.473 56.100 -0.092 0.000 0.951 466 R CB -0.904 29.352 30.300 -0.073 0.000 0.851 466 R HN 0.438 nan 8.270 nan 0.000 0.434 467 L N 0.143 121.358 121.223 -0.014 0.000 2.043 467 L HA -0.199 4.215 4.340 0.123 0.000 0.212 467 L C 1.640 178.521 176.870 0.019 0.000 1.075 467 L CA 1.598 56.437 54.840 -0.001 0.000 0.752 467 L CB -0.185 41.873 42.059 -0.002 0.000 0.891 467 L HN 0.263 nan 8.230 nan 0.000 0.432 468 L N -0.513 120.735 121.223 0.041 0.000 2.551 468 L HA -0.144 4.270 4.340 0.123 0.000 0.228 468 L C 2.233 179.132 176.870 0.047 0.000 1.153 468 L CA 0.124 55.002 54.840 0.063 0.000 0.851 468 L CB -0.340 41.776 42.059 0.096 0.000 0.959 468 L HN 0.385 nan 8.230 nan 0.000 0.451 469 M N -0.696 118.917 119.600 0.021 0.000 2.557 469 M HA -0.061 4.492 4.480 0.123 0.000 0.259 469 M C 1.043 177.348 176.300 0.008 0.000 1.086 469 M CA 0.778 56.080 55.300 0.004 0.000 1.096 469 M CB -0.825 31.754 32.600 -0.035 0.000 1.424 469 M HN 0.288 nan 8.290 nan 0.000 0.488 470 Q N 2.057 121.864 119.800 0.012 0.000 2.304 470 Q HA 0.173 4.586 4.340 0.123 0.000 0.260 470 Q C -2.245 173.767 176.000 0.020 0.000 0.965 470 Q CA -1.576 54.235 55.803 0.012 0.000 0.898 470 Q CB 1.152 29.897 28.738 0.011 0.000 1.196 470 Q HN 0.042 nan 8.270 nan 0.000 0.402 471 P HA 0.083 nan 4.420 nan 0.000 0.273 471 P C -1.594 175.718 177.300 0.021 0.000 1.250 471 P CA -0.345 62.769 63.100 0.022 0.000 0.793 471 P CB 0.764 32.477 31.700 0.022 0.000 1.011 472 V N 1.503 121.430 119.914 0.021 0.000 2.848 472 V HA 0.358 4.552 4.120 0.123 0.000 0.262 472 V C -2.844 173.258 176.094 0.014 0.000 1.061 472 V CA -1.299 61.013 62.300 0.019 0.000 0.930 472 V CB 1.604 33.442 31.823 0.026 0.000 1.058 472 V HN 0.498 nan 8.190 nan 0.000 0.491 473 P HA 0.000 nan 4.420 nan 0.000 0.216 473 P CA 0.000 63.107 63.100 0.011 0.000 0.800 473 P CB 0.000 31.705 31.700 0.009 0.000 0.726