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 2ckr_1_A DATA FIRST_RESID 126 DATA SEQUENCE GTPVERYGKV QVCGTQLCDE HGNPVQLRGM STHGIQWFDH CLTDSSLDAL DATA SEQUENCE AYDWKADIIR LSMYIQEDGY ETNPRGFTDR MHQLIDMATA RGLYVIVDWH DATA SEQUENCE ILTPGDPHYN LDRAKTFFAE IAQRHASKTN VLYEIANEPN GVSWASIKSY DATA SEQUENCE AEEVIPVIRQ RDPDSVIIVG TRGWSSLGVS EGSGPAEIAA NPVNASNIMY DATA SEQUENCE AFHFYAASHR DNYLNALREA SELFPVFVTQ FGTETYTGDG ANDFQMADRY DATA SEQUENCE IDLMAERKIG WTKWNYSDDF RSGAVFQPGT CASGGPWSGS SLKASGQWVR DATA SEQUENCE SKLQS 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 126 G HA2 0.000 nan 3.960 nan 0.000 0.244 126 G HA3 0.000 4.372 3.960 0.687 0.000 0.244 126 G C 0.000 174.869 174.900 -0.051 0.000 0.946 126 G CA 0.000 45.069 45.100 -0.051 0.000 0.502 127 T N -0.836 113.692 114.554 -0.044 0.000 2.813 127 T HA 0.485 5.247 4.350 0.687 0.000 0.297 127 T C -1.298 173.355 174.700 -0.077 0.000 1.036 127 T CA -0.789 61.293 62.100 -0.029 0.000 1.044 127 T CB 1.656 70.513 68.868 -0.018 0.000 0.993 127 T HN 0.144 nan 8.240 nan 0.000 0.535 128 P HA -0.116 nan 4.420 nan 0.000 0.216 128 P C 1.766 179.077 177.300 0.017 0.000 1.157 128 P CA 0.652 63.760 63.100 0.014 0.000 0.880 128 P CB -0.250 31.579 31.700 0.216 0.000 0.791 129 V N -0.216 119.604 119.914 -0.157 0.000 2.407 129 V HA -0.224 4.309 4.120 0.687 0.000 0.248 129 V C 2.275 178.323 176.094 -0.077 0.000 1.055 129 V CA 1.820 63.945 62.300 -0.292 0.000 1.049 129 V CB -1.200 30.354 31.823 -0.447 0.000 0.662 129 V HN 0.169 nan 8.190 nan 0.000 0.455 130 E N -0.374 119.775 120.200 -0.085 0.000 2.150 130 E HA -0.145 4.617 4.350 0.687 0.000 0.193 130 E C 2.479 179.040 176.600 -0.065 0.000 0.985 130 E CA 0.834 57.201 56.400 -0.055 0.000 0.814 130 E CB -0.065 29.601 29.700 -0.057 0.000 0.752 130 E HN 0.516 nan 8.360 nan 0.000 0.466 131 R N -0.727 119.667 120.500 -0.177 0.000 2.127 131 R HA -0.035 4.718 4.340 0.687 0.000 0.217 131 R C 1.266 177.429 176.300 -0.228 0.000 1.074 131 R CA 0.921 56.838 56.100 -0.305 0.000 0.991 131 R CB 0.168 30.119 30.300 -0.581 0.000 0.895 131 R HN 0.239 nan 8.270 nan 0.000 0.450 132 Y N -0.793 119.612 120.300 0.175 0.000 2.498 132 Y HA 0.320 5.281 4.550 0.685 0.000 0.259 132 Y C 1.582 177.609 175.900 0.211 0.000 1.086 132 Y CA 0.125 58.342 58.100 0.194 0.000 1.287 132 Y CB -0.109 38.465 38.460 0.189 0.000 1.146 132 Y HN 0.196 nan 8.280 nan 0.000 0.523 133 G N 1.128 110.129 108.800 0.335 0.000 2.574 133 G HA2 -0.390 3.982 3.960 0.687 0.000 0.286 133 G HA3 -0.390 3.982 3.960 0.687 0.000 0.286 133 G C 0.155 175.219 174.900 0.274 0.000 1.212 133 G CA 0.093 45.332 45.100 0.230 0.000 0.979 133 G HN 0.264 nan 8.290 nan 0.000 0.557 134 K N 1.260 121.756 120.400 0.161 0.000 2.127 134 K HA 0.429 5.162 4.320 0.687 0.000 0.261 134 K C 1.054 177.714 176.600 0.101 0.000 1.129 134 K CA 0.049 56.414 56.287 0.130 0.000 0.993 134 K CB -0.411 32.128 32.500 0.065 0.000 1.410 134 K HN 0.952 nan 8.250 nan 0.000 0.380 135 V N 1.912 121.895 119.914 0.115 0.000 2.872 135 V HA 0.167 4.700 4.120 0.687 0.000 0.307 135 V C -0.271 175.828 176.094 0.009 0.000 1.072 135 V CA -0.211 62.097 62.300 0.013 0.000 1.148 135 V CB 1.126 32.867 31.823 -0.136 0.000 0.954 135 V HN 0.806 nan 8.190 nan 0.000 0.490 136 Q N 2.980 122.778 119.800 -0.002 0.000 2.472 136 Q HA 0.475 5.227 4.340 0.687 0.000 0.281 136 Q C -1.422 174.583 176.000 0.008 0.000 0.997 136 Q CA -0.858 54.949 55.803 0.006 0.000 0.828 136 Q CB 1.650 30.395 28.738 0.011 0.000 1.443 136 Q HN 0.616 nan 8.270 nan 0.000 0.390 137 V N 1.060 120.985 119.914 0.019 0.000 2.655 137 V HA 0.181 4.713 4.120 0.687 0.000 0.300 137 V C 0.168 176.280 176.094 0.030 0.000 1.044 137 V CA -0.141 62.180 62.300 0.034 0.000 1.095 137 V CB 0.811 32.663 31.823 0.049 0.000 0.952 137 V HN 0.813 nan 8.190 nan 0.000 0.485 138 C N 5.728 125.047 119.300 0.032 0.000 2.381 138 C HA 0.735 5.607 4.460 0.687 0.000 0.328 138 C C 0.991 176.002 174.990 0.035 0.000 1.190 138 C CA 0.384 59.419 59.018 0.029 0.000 1.369 138 C CB -0.437 27.316 27.740 0.022 0.000 2.029 138 C HN 1.417 nan 8.230 nan 0.000 0.448 139 G N 5.204 114.028 108.800 0.039 0.000 2.565 139 G HA2 -0.293 4.080 3.960 0.687 0.000 0.295 139 G HA3 -0.293 4.080 3.960 0.687 0.000 0.295 139 G C 0.779 175.716 174.900 0.061 0.000 1.165 139 G CA 1.222 46.347 45.100 0.042 0.000 0.977 139 G HN 1.775 nan 8.290 nan 0.000 0.546 140 T N -1.517 113.069 114.554 0.053 0.000 3.174 140 T HA 0.598 5.361 4.350 0.687 0.000 0.269 140 T C 0.481 175.224 174.700 0.071 0.000 1.017 140 T CA 0.981 63.124 62.100 0.072 0.000 0.899 140 T CB 0.352 69.241 68.868 0.034 0.000 1.077 140 T HN 0.741 nan 8.240 nan 0.000 0.552 141 Q N 0.474 120.310 119.800 0.059 0.000 2.423 141 Q HA 0.590 5.343 4.340 0.687 0.000 0.278 141 Q C -1.642 174.386 176.000 0.048 0.000 1.097 141 Q CA -1.233 54.600 55.803 0.050 0.000 0.809 141 Q CB 2.603 31.353 28.738 0.021 0.000 1.391 141 Q HN 0.222 nan 8.270 nan 0.000 0.428 142 L N 1.113 122.364 121.223 0.047 0.000 2.367 142 L HA 0.304 5.056 4.340 0.687 0.000 0.275 142 L C -1.228 175.625 176.870 -0.028 0.000 1.129 142 L CA 0.335 55.186 54.840 0.019 0.000 0.839 142 L CB 0.555 42.636 42.059 0.037 0.000 1.133 142 L HN 0.714 nan 8.230 nan 0.000 0.453 143 C N 3.297 122.578 119.300 -0.031 0.000 2.779 143 C HA 0.569 5.442 4.460 0.687 0.000 0.314 143 C C -0.232 174.738 174.990 -0.034 0.000 1.231 143 C CA -0.955 58.042 59.018 -0.034 0.000 1.652 143 C CB 1.619 29.360 27.740 0.001 0.000 2.198 143 C HN 0.928 nan 8.230 nan 0.000 0.483 144 D N 0.189 120.587 120.400 -0.004 0.000 2.380 144 D HA 0.059 5.111 4.640 0.687 0.000 0.254 144 D C 0.874 177.223 176.300 0.083 0.000 1.288 144 D CA -0.363 53.690 54.000 0.087 0.000 1.008 144 D CB 0.234 41.169 40.800 0.225 0.000 1.099 144 D HN 0.805 nan 8.370 nan 0.000 0.537 145 E N -1.572 118.684 120.200 0.093 0.000 2.516 145 E HA -0.163 4.599 4.350 0.687 0.000 0.199 145 E C 0.341 176.759 176.600 -0.303 0.000 1.069 145 E CA 0.649 57.001 56.400 -0.081 0.000 0.876 145 E CB -0.369 29.268 29.700 -0.105 0.000 0.843 145 E HN 0.468 nan 8.360 nan 0.000 0.530 146 H N -0.512 118.596 119.070 0.064 0.000 2.581 146 H HA 0.240 5.208 4.556 0.688 0.000 0.275 146 H C 0.947 176.298 175.328 0.040 0.000 1.126 146 H CA 0.256 56.334 56.048 0.049 0.000 1.097 146 H CB 1.492 31.286 29.762 0.053 0.000 1.626 146 H HN 0.416 nan 8.280 nan 0.000 0.565 147 G N 1.608 110.465 108.800 0.095 0.000 2.176 147 G HA2 -0.272 4.100 3.960 0.687 0.000 0.253 147 G HA3 -0.272 4.100 3.960 0.687 0.000 0.253 147 G C -0.038 174.897 174.900 0.058 0.000 0.979 147 G CA -0.131 45.007 45.100 0.064 0.000 0.641 147 G HN 0.409 nan 8.290 nan 0.000 0.530 148 N N 2.492 121.239 118.700 0.077 0.000 2.430 148 N HA 0.491 5.643 4.740 0.687 0.000 0.265 148 N C -2.657 172.860 175.510 0.011 0.000 1.100 148 N CA -1.238 51.843 53.050 0.051 0.000 0.961 148 N CB 1.071 39.603 38.487 0.074 0.000 1.075 148 N HN 0.113 nan 8.380 nan 0.000 0.478 149 P HA -0.057 nan 4.420 nan 0.000 0.264 149 P C -0.826 176.420 177.300 -0.089 0.000 1.183 149 P CA 0.039 63.117 63.100 -0.037 0.000 0.763 149 P CB 0.705 32.393 31.700 -0.021 0.000 0.807 150 V N 3.743 123.565 119.914 -0.154 0.000 2.709 150 V HA 0.325 4.858 4.120 0.687 0.000 0.308 150 V C -0.930 175.021 176.094 -0.237 0.000 1.062 150 V CA -0.645 61.474 62.300 -0.300 0.000 0.901 150 V CB 1.913 33.383 31.823 -0.589 0.000 1.003 150 V HN 0.401 nan 8.190 nan 0.000 0.425 151 Q N 5.660 125.322 119.800 -0.230 0.000 2.368 151 Q HA 0.514 5.266 4.340 0.687 0.000 0.256 151 Q C -1.501 174.361 176.000 -0.228 0.000 0.980 151 Q CA -0.549 55.142 55.803 -0.186 0.000 0.887 151 Q CB 1.306 29.964 28.738 -0.132 0.000 1.221 151 Q HN 0.777 nan 8.270 nan 0.000 0.458 152 L N 4.811 125.923 121.223 -0.185 0.000 2.260 152 L HA 0.512 5.264 4.340 0.687 0.000 0.289 152 L C -0.103 176.621 176.870 -0.244 0.000 1.057 152 L CA -0.309 54.457 54.840 -0.123 0.000 0.811 152 L CB 0.878 42.936 42.059 -0.001 0.000 1.184 152 L HN 0.469 nan 8.230 nan 0.000 0.429 153 R N 2.304 122.571 120.500 -0.387 0.000 2.599 153 R HA 0.843 5.595 4.340 0.687 0.000 0.295 153 R C -0.003 176.040 176.300 -0.428 0.000 0.963 153 R CA -0.581 55.008 56.100 -0.852 0.000 0.883 153 R CB 2.292 31.794 30.300 -1.330 0.000 1.171 153 R HN 0.794 nan 8.270 nan 0.000 0.450 154 G N 1.517 110.157 108.800 -0.268 0.000 2.529 154 G HA2 0.399 4.772 3.960 0.687 0.000 0.238 154 G HA3 0.399 4.772 3.960 0.687 0.000 0.238 154 G C -1.649 173.382 174.900 0.218 0.000 1.207 154 G CA -0.544 44.570 45.100 0.024 0.000 0.928 154 G HN 0.218 nan 8.290 nan 0.000 0.495 155 M N 0.701 120.368 119.600 0.113 0.000 2.518 155 M HA 0.623 5.515 4.480 0.687 0.000 0.300 155 M C -0.390 175.956 176.300 0.077 0.000 1.175 155 M CA -0.803 54.553 55.300 0.093 0.000 0.890 155 M CB 1.571 34.103 32.600 -0.113 0.000 1.710 155 M HN 0.533 nan 8.290 nan 0.000 0.453 156 S N 1.272 117.046 115.700 0.124 0.000 2.508 156 S HA 0.576 5.458 4.470 0.687 0.000 0.284 156 S C 0.192 174.825 174.600 0.055 0.000 1.192 156 S CA -0.398 57.890 58.200 0.146 0.000 1.070 156 S CB 0.753 64.136 63.200 0.304 0.000 1.004 156 S HN 0.774 nan 8.310 nan 0.000 0.493 157 T N 2.268 116.859 114.554 0.062 0.000 2.802 157 T HA 0.241 5.003 4.350 0.687 0.000 0.305 157 T C 0.274 174.924 174.700 -0.084 0.000 1.053 157 T CA -0.065 62.057 62.100 0.038 0.000 1.058 157 T CB 0.206 69.133 68.868 0.099 0.000 0.988 157 T HN 0.799 nan 8.240 nan 0.000 0.539 158 H N -0.318 118.600 119.070 -0.253 0.000 2.509 158 H HA 0.489 5.457 4.556 0.686 0.000 0.360 158 H C 1.338 176.779 175.328 0.189 0.000 1.398 158 H CA 0.032 55.908 56.048 -0.286 0.000 1.429 158 H CB 0.123 29.620 29.762 -0.441 0.000 1.611 158 H HN 1.024 nan 8.280 nan 0.000 0.606 159 G N 0.998 110.250 108.800 0.754 0.000 2.225 159 G HA2 0.001 4.373 3.960 0.687 0.000 0.245 159 G HA3 0.001 4.373 3.960 0.687 0.000 0.245 159 G C 1.220 176.309 174.900 0.315 0.000 1.249 159 G CA 0.371 45.756 45.100 0.475 0.000 0.919 159 G HN 0.772 nan 8.290 nan 0.000 0.486 160 I N 0.734 121.442 120.570 0.231 0.000 2.830 160 I HA -0.112 4.470 4.170 0.687 0.000 0.263 160 I C 2.168 178.389 176.117 0.174 0.000 1.230 160 I CA 0.986 62.418 61.300 0.219 0.000 1.480 160 I CB -0.018 38.111 38.000 0.215 0.000 1.095 160 I HN 0.571 nan 8.210 nan 0.000 0.455 161 Q N 0.785 120.639 119.800 0.090 0.000 2.369 161 Q HA -0.155 4.598 4.340 0.687 0.000 0.206 161 Q C 1.275 177.201 176.000 -0.123 0.000 0.963 161 Q CA 1.277 57.082 55.803 0.003 0.000 0.894 161 Q CB -0.353 28.298 28.738 -0.145 0.000 0.965 161 Q HN 0.751 nan 8.270 nan 0.000 0.475 162 W N -0.850 120.407 121.300 -0.072 0.000 2.792 162 W HA 0.292 5.373 4.660 0.702 0.000 0.262 162 W C 0.447 176.613 176.519 -0.588 0.000 1.212 162 W CA -0.365 56.727 57.345 -0.421 0.000 1.433 162 W CB 0.089 29.149 29.460 -0.667 0.000 1.004 162 W HN 0.013 nan 8.180 nan 0.000 0.608 163 F N 0.489 120.612 119.950 0.287 0.000 2.835 163 F HA 0.164 5.100 4.527 0.681 0.000 0.342 163 F C 1.285 177.138 175.800 0.089 0.000 1.202 163 F CA -0.659 57.435 58.000 0.158 0.000 1.240 163 F CB -0.247 38.769 39.000 0.026 0.000 1.005 163 F HN -0.283 nan 8.300 nan 0.000 0.507 164 D N 0.358 120.916 120.400 0.263 0.000 2.178 164 D HA -0.216 4.836 4.640 0.687 0.000 0.201 164 D C 2.445 178.835 176.300 0.150 0.000 0.980 164 D CA 1.576 55.675 54.000 0.165 0.000 0.842 164 D CB -0.013 40.846 40.800 0.098 0.000 0.948 164 D HN 0.429 nan 8.370 nan 0.000 0.472 165 H N -1.042 118.068 119.070 0.066 0.000 2.545 165 H HA 0.000 4.968 4.556 0.686 0.000 0.282 165 H C 1.540 176.921 175.328 0.087 0.000 1.020 165 H CA 0.768 56.852 56.048 0.061 0.000 1.243 165 H CB -1.117 28.673 29.762 0.047 0.000 1.377 165 H HN 0.246 nan 8.280 nan 0.000 0.581 166 C N 1.128 120.280 119.300 -0.247 0.000 2.562 166 C HA 0.247 5.119 4.460 0.687 0.000 0.266 166 C C 1.280 176.181 174.990 -0.149 0.000 1.382 166 C CA -0.300 58.607 59.018 -0.185 0.000 1.742 166 C CB -0.852 26.799 27.740 -0.149 0.000 1.812 166 C HN 0.339 nan 8.230 nan 0.000 0.559 167 L N 2.179 123.361 121.223 -0.068 0.000 2.335 167 L HA 0.357 5.109 4.340 0.687 0.000 0.268 167 L C 0.328 177.153 176.870 -0.074 0.000 1.037 167 L CA 0.278 55.077 54.840 -0.068 0.000 0.895 167 L CB 0.221 42.278 42.059 -0.003 0.000 1.266 167 L HN 0.269 nan 8.230 nan 0.000 0.439 168 T N -4.056 110.414 114.554 -0.141 0.000 2.888 168 T HA 0.226 4.988 4.350 0.687 0.000 0.288 168 T C 0.670 175.297 174.700 -0.122 0.000 1.063 168 T CA -0.726 61.320 62.100 -0.090 0.000 1.010 168 T CB 2.292 71.138 68.868 -0.037 0.000 1.214 168 T HN 0.313 nan 8.240 nan 0.000 0.533 169 D N 0.422 120.785 120.400 -0.062 0.000 2.126 169 D HA -0.199 4.853 4.640 0.687 0.000 0.190 169 D C 1.986 178.235 176.300 -0.085 0.000 1.001 169 D CA 2.125 56.093 54.000 -0.053 0.000 0.841 169 D CB -0.207 40.593 40.800 0.000 0.000 0.949 169 D HN 0.514 nan 8.370 nan 0.000 0.446 170 S N -0.551 115.121 115.700 -0.047 0.000 2.356 170 S HA -0.161 4.721 4.470 0.687 0.000 0.223 170 S C 2.176 176.546 174.600 -0.384 0.000 1.032 170 S CA 2.284 60.480 58.200 -0.006 0.000 1.005 170 S CB -0.350 63.009 63.200 0.266 0.000 0.867 170 S HN 0.457 nan 8.310 nan 0.000 0.449 171 S N 1.104 116.306 115.700 -0.829 0.000 2.406 171 S HA 0.074 4.956 4.470 0.687 0.000 0.228 171 S C 1.909 176.119 174.600 -0.649 0.000 1.020 171 S CA 0.932 58.245 58.200 -1.477 0.000 0.965 171 S CB -0.678 61.525 63.200 -1.663 0.000 0.798 171 S HN 0.531 nan 8.310 nan 0.000 0.488 172 L N 1.126 122.088 121.223 -0.436 0.000 2.109 172 L HA -0.012 4.741 4.340 0.687 0.000 0.207 172 L C 2.357 178.970 176.870 -0.428 0.000 1.086 172 L CA 1.249 55.866 54.840 -0.372 0.000 0.760 172 L CB -0.672 41.226 42.059 -0.269 0.000 0.910 172 L HN 0.206 nan 8.230 nan 0.000 0.437 173 D N 0.552 120.721 120.400 -0.385 0.000 2.123 173 D HA -0.180 4.872 4.640 0.687 0.000 0.196 173 D C 2.244 178.319 176.300 -0.374 0.000 0.992 173 D CA 1.567 55.278 54.000 -0.481 0.000 0.833 173 D CB -0.070 40.665 40.800 -0.109 0.000 0.954 173 D HN 0.288 nan 8.370 nan 0.000 0.455 174 A N 0.480 123.176 122.820 -0.207 0.000 1.902 174 A HA -0.146 4.586 4.320 0.687 0.000 0.217 174 A C 2.126 179.649 177.584 -0.103 0.000 1.181 174 A CA 1.089 53.119 52.037 -0.012 0.000 0.623 174 A CB -0.779 18.267 19.000 0.076 0.000 0.818 174 A HN 0.257 nan 8.150 nan 0.000 0.443 175 L N -0.424 120.564 121.223 -0.392 0.000 2.046 175 L HA -0.076 4.676 4.340 0.687 0.000 0.208 175 L C 2.606 179.341 176.870 -0.226 0.000 1.077 175 L CA 2.216 56.739 54.840 -0.527 0.000 0.747 175 L CB -0.740 40.823 42.059 -0.827 0.000 0.896 175 L HN 0.355 nan 8.230 nan 0.000 0.432 176 A N -1.610 121.022 122.820 -0.312 0.000 1.855 176 A HA -0.128 4.604 4.320 0.687 0.000 0.213 176 A C 2.099 179.675 177.584 -0.013 0.000 1.195 176 A CA 1.612 53.498 52.037 -0.252 0.000 0.610 176 A CB -0.884 17.802 19.000 -0.524 0.000 0.837 176 A HN 0.556 nan 8.150 nan 0.000 0.444 177 Y N -1.521 118.809 120.300 0.051 0.000 2.448 177 Y HA 0.023 4.987 4.550 0.690 0.000 0.289 177 Y C 2.219 178.192 175.900 0.122 0.000 1.114 177 Y CA 0.532 58.675 58.100 0.071 0.000 1.235 177 Y CB 0.111 38.605 38.460 0.056 0.000 1.045 177 Y HN 0.437 nan 8.280 nan 0.000 0.554 178 D N -0.973 119.620 120.400 0.321 0.000 2.369 178 D HA -0.075 4.977 4.640 0.687 0.000 0.231 178 D C 1.441 177.964 176.300 0.372 0.000 0.967 178 D CA 0.770 54.974 54.000 0.340 0.000 0.905 178 D CB -0.184 40.865 40.800 0.415 0.000 1.044 178 D HN 0.086 nan 8.370 nan 0.000 0.487 179 W N 1.458 122.818 121.300 0.099 0.000 2.519 179 W HA 0.201 5.276 4.660 0.692 0.000 0.266 179 W C 0.408 176.956 176.519 0.049 0.000 1.253 179 W CA 0.380 57.773 57.345 0.082 0.000 1.274 179 W CB 0.064 29.572 29.460 0.079 0.000 1.114 179 W HN -0.093 nan 8.180 nan 0.000 0.596 180 K N -1.303 119.251 120.400 0.258 0.000 3.117 180 K HA -0.184 4.549 4.320 0.687 0.000 0.269 180 K C 0.120 176.795 176.600 0.124 0.000 1.098 180 K CA 0.980 57.362 56.287 0.157 0.000 0.785 180 K CB -2.426 30.146 32.500 0.120 0.000 1.242 180 K HN 0.168 nan 8.250 nan 0.000 0.491 181 A N 0.740 123.632 122.820 0.120 0.000 2.445 181 A HA 0.186 4.919 4.320 0.687 0.000 0.242 181 A C 1.186 178.800 177.584 0.050 0.000 1.075 181 A CA 0.224 52.295 52.037 0.058 0.000 0.777 181 A CB 0.292 19.293 19.000 0.001 0.000 1.013 181 A HN 0.217 nan 8.150 nan 0.000 0.493 182 D N -0.103 120.332 120.400 0.059 0.000 2.327 182 D HA 0.183 5.235 4.640 0.687 0.000 0.205 182 D C 0.152 176.570 176.300 0.197 0.000 0.989 182 D CA 1.069 55.163 54.000 0.155 0.000 0.873 182 D CB 0.375 41.274 40.800 0.164 0.000 0.955 182 D HN 0.508 nan 8.370 nan 0.000 0.515 183 I N 0.104 120.738 120.570 0.108 0.000 2.841 183 I HA 0.343 4.926 4.170 0.687 0.000 0.298 183 I C -2.049 174.094 176.117 0.043 0.000 1.304 183 I CA -0.851 60.525 61.300 0.126 0.000 1.019 183 I CB 2.920 41.025 38.000 0.176 0.000 1.282 183 I HN -0.297 nan 8.210 nan 0.000 0.432 184 I N 6.512 127.094 120.570 0.019 0.000 2.498 184 I HA 0.515 5.097 4.170 0.687 0.000 0.290 184 I C -1.118 175.016 176.117 0.028 0.000 1.032 184 I CA -0.667 60.620 61.300 -0.022 0.000 1.073 184 I CB 1.408 39.345 38.000 -0.105 0.000 1.251 184 I HN 0.671 nan 8.210 nan 0.000 0.426 185 R N 7.928 128.468 120.500 0.067 0.000 2.294 185 R HA 0.550 5.302 4.340 0.687 0.000 0.319 185 R C -1.767 174.599 176.300 0.110 0.000 0.984 185 R CA -0.624 55.538 56.100 0.105 0.000 0.861 185 R CB 1.076 31.478 30.300 0.170 0.000 1.104 185 R HN 0.676 nan 8.270 nan 0.000 0.451 186 L N 3.961 125.254 121.223 0.116 0.000 2.272 186 L HA 0.296 5.048 4.340 0.687 0.000 0.284 186 L C -0.327 176.641 176.870 0.163 0.000 1.045 186 L CA -0.455 54.461 54.840 0.127 0.000 0.842 186 L CB 1.679 43.809 42.059 0.118 0.000 1.224 186 L HN 0.621 nan 8.230 nan 0.000 0.430 187 S N 4.831 120.626 115.700 0.158 0.000 2.399 187 S HA 0.378 5.260 4.470 0.687 0.000 0.301 187 S C -0.096 174.562 174.600 0.097 0.000 1.093 187 S CA -0.328 57.945 58.200 0.121 0.000 1.077 187 S CB 0.684 63.931 63.200 0.078 0.000 0.980 187 S HN 0.555 nan 8.310 nan 0.000 0.494 188 M N 5.189 124.825 119.600 0.059 0.000 2.055 188 M HA 0.377 5.270 4.480 0.687 0.000 0.346 188 M C -1.464 174.748 176.300 -0.147 0.000 1.074 188 M CA -0.655 54.633 55.300 -0.020 0.000 1.009 188 M CB 0.245 32.787 32.600 -0.097 0.000 1.423 188 M HN 0.513 nan 8.290 nan 0.000 0.410 189 Y N 3.627 123.770 120.300 -0.261 0.000 2.578 189 Y HA -0.036 4.927 4.550 0.689 0.000 0.339 189 Y C 1.099 176.706 175.900 -0.488 0.000 1.231 189 Y CA 0.227 58.155 58.100 -0.287 0.000 1.461 189 Y CB 0.470 38.738 38.460 -0.321 0.000 1.323 189 Y HN 0.592 nan 8.280 nan 0.000 0.590 190 I N -0.057 120.303 120.570 -0.351 0.000 2.899 190 I HA 0.010 4.592 4.170 0.687 0.000 0.257 190 I C 0.874 176.874 176.117 -0.196 0.000 1.115 190 I CA 0.533 61.572 61.300 -0.435 0.000 1.451 190 I CB -0.965 36.653 38.000 -0.636 0.000 1.251 190 I HN 0.558 nan 8.210 nan 0.000 0.456 191 Q N 0.844 120.590 119.800 -0.089 0.000 2.214 191 Q HA 0.232 4.984 4.340 0.687 0.000 0.168 191 Q C -0.116 175.878 176.000 -0.009 0.000 1.047 191 Q CA -0.260 55.535 55.803 -0.014 0.000 1.102 191 Q CB 0.176 28.927 28.738 0.022 0.000 1.458 191 Q HN 0.146 nan 8.270 nan 0.000 0.561 192 E N 0.924 121.147 120.200 0.039 0.000 2.320 192 E HA -0.291 4.471 4.350 0.687 0.000 0.234 192 E C -1.018 175.526 176.600 -0.094 0.000 1.183 192 E CA 0.478 56.913 56.400 0.057 0.000 0.713 192 E CB -1.514 28.267 29.700 0.136 0.000 1.226 192 E HN 0.634 nan 8.360 nan 0.000 0.382 193 D N -3.172 117.195 120.400 -0.055 0.000 3.041 193 D HA -0.178 4.875 4.640 0.687 0.000 0.220 193 D C 0.764 176.961 176.300 -0.172 0.000 1.157 193 D CA 1.505 55.466 54.000 -0.065 0.000 0.876 193 D CB -1.399 39.412 40.800 0.019 0.000 1.107 193 D HN 0.577 nan 8.370 nan 0.000 0.422 194 G N -0.431 108.173 108.800 -0.327 0.000 2.928 194 G HA2 0.208 4.580 3.960 0.687 0.000 0.163 194 G HA3 0.208 4.580 3.960 0.687 0.000 0.163 194 G C 0.776 175.057 174.900 -1.032 0.000 1.573 194 G CA 0.208 44.897 45.100 -0.685 0.000 1.084 194 G HN 0.215 nan 8.290 nan 0.000 0.569 195 Y N 1.469 121.018 120.300 -1.251 0.000 2.102 195 Y HA -0.315 4.663 4.550 0.715 0.000 0.280 195 Y C 2.983 178.650 175.900 -0.390 0.000 1.178 195 Y CA 3.031 60.557 58.100 -0.956 0.000 1.146 195 Y CB -0.133 37.908 38.460 -0.698 0.000 0.968 195 Y HN 0.661 nan 8.280 nan 0.000 0.504 196 E N -0.860 119.253 120.200 -0.144 0.000 2.209 196 E HA -0.242 4.520 4.350 0.687 0.000 0.196 196 E C 1.812 178.355 176.600 -0.095 0.000 0.993 196 E CA 1.855 58.224 56.400 -0.051 0.000 0.819 196 E CB -0.781 28.941 29.700 0.037 0.000 0.745 196 E HN 0.619 nan 8.360 nan 0.000 0.477 197 T N -1.854 112.643 114.554 -0.095 0.000 3.023 197 T HA -0.073 4.689 4.350 0.687 0.000 0.266 197 T C 0.896 175.610 174.700 0.024 0.000 1.093 197 T CA 0.865 62.962 62.100 -0.005 0.000 1.129 197 T CB 0.028 68.924 68.868 0.046 0.000 0.899 197 T HN 0.137 nan 8.240 nan 0.000 0.491 198 N N 0.913 119.631 118.700 0.030 0.000 2.946 198 N HA 0.302 5.455 4.740 0.687 0.000 0.213 198 N C -2.816 172.668 175.510 -0.044 0.000 1.440 198 N CA -1.618 51.458 53.050 0.044 0.000 0.745 198 N CB 1.293 39.846 38.487 0.112 0.000 1.471 198 N HN -0.093 nan 8.380 nan 0.000 0.569 199 P HA -0.146 nan 4.420 nan 0.000 0.215 199 P C 1.391 178.597 177.300 -0.157 0.000 1.157 199 P CA 1.127 63.838 63.100 -0.649 0.000 0.874 199 P CB 0.450 31.869 31.700 -0.468 0.000 0.790 200 R N -0.097 120.373 120.500 -0.050 0.000 2.083 200 R HA -0.071 4.681 4.340 0.687 0.000 0.237 200 R C 2.366 178.677 176.300 0.019 0.000 1.137 200 R CA 2.231 58.339 56.100 0.013 0.000 0.951 200 R CB -1.587 28.716 30.300 0.006 0.000 0.851 200 R HN 0.187 nan 8.270 nan 0.000 0.434 201 G N -1.182 107.612 108.800 -0.010 0.000 2.402 201 G HA2 -0.207 4.165 3.960 0.687 0.000 0.216 201 G HA3 -0.207 4.165 3.960 0.687 0.000 0.216 201 G C 1.250 176.092 174.900 -0.097 0.000 1.162 201 G CA 0.571 45.624 45.100 -0.078 0.000 0.777 201 G HN 0.313 nan 8.290 nan 0.000 0.539 202 F N 1.518 121.450 119.950 -0.029 0.000 2.146 202 F HA -0.025 4.906 4.527 0.673 0.000 0.298 202 F C 3.121 178.999 175.800 0.129 0.000 1.096 202 F CA 1.698 59.720 58.000 0.038 0.000 1.275 202 F CB -0.590 38.430 39.000 0.034 0.000 1.008 202 F HN 0.034 nan 8.300 nan 0.000 0.480 203 T N -0.723 114.032 114.554 0.335 0.000 2.708 203 T HA -0.187 4.576 4.350 0.687 0.000 0.266 203 T C 1.500 176.162 174.700 -0.064 0.000 1.037 203 T CA 1.652 63.911 62.100 0.266 0.000 1.146 203 T CB -0.369 68.648 68.868 0.248 0.000 0.865 203 T HN 0.153 nan 8.240 nan 0.000 0.435 204 D N 0.619 120.999 120.400 -0.032 0.000 2.117 204 D HA -0.078 4.974 4.640 0.687 0.000 0.197 204 D C 2.367 178.693 176.300 0.043 0.000 0.987 204 D CA 0.943 54.934 54.000 -0.015 0.000 0.829 204 D CB -0.230 40.582 40.800 0.020 0.000 0.961 204 D HN 0.126 nan 8.370 nan 0.000 0.460 205 R N 0.434 120.954 120.500 0.033 0.000 2.115 205 R HA -0.050 4.702 4.340 0.687 0.000 0.230 205 R C 1.983 178.348 176.300 0.108 0.000 1.111 205 R CA 0.899 57.025 56.100 0.044 0.000 0.976 205 R CB -0.629 29.656 30.300 -0.025 0.000 0.870 205 R HN 0.074 nan 8.270 nan 0.000 0.445 206 M N -0.374 119.322 119.600 0.159 0.000 2.132 206 M HA -0.101 4.791 4.480 0.687 0.000 0.263 206 M C 1.521 177.961 176.300 0.234 0.000 1.065 206 M CA 1.788 57.218 55.300 0.217 0.000 1.122 206 M CB -0.482 32.333 32.600 0.358 0.000 1.365 206 M HN 0.217 nan 8.290 nan 0.000 0.411 207 H N -0.369 118.822 119.070 0.201 0.000 2.353 207 H HA -0.152 4.806 4.556 0.671 0.000 0.300 207 H C 2.048 177.459 175.328 0.139 0.000 1.090 207 H CA 1.992 58.184 56.048 0.240 0.000 1.327 207 H CB -0.659 29.233 29.762 0.215 0.000 1.383 207 H HN 0.616 nan 8.280 nan 0.000 0.508 208 Q N 0.278 120.216 119.800 0.229 0.000 2.084 208 Q HA -0.087 4.665 4.340 0.687 0.000 0.202 208 Q C 2.212 178.257 176.000 0.076 0.000 0.978 208 Q CA 1.001 56.880 55.803 0.127 0.000 0.844 208 Q CB -0.008 28.783 28.738 0.088 0.000 0.898 208 Q HN 0.394 nan 8.270 nan 0.000 0.426 209 L N 0.063 121.329 121.223 0.073 0.000 2.156 209 L HA -0.130 4.622 4.340 0.687 0.000 0.208 209 L C 2.281 179.147 176.870 -0.006 0.000 1.095 209 L CA 0.569 55.428 54.840 0.031 0.000 0.770 209 L CB -0.211 41.876 42.059 0.048 0.000 0.914 209 L HN 0.291 nan 8.230 nan 0.000 0.439 210 I N -0.140 120.419 120.570 -0.018 0.000 2.179 210 I HA -0.295 4.287 4.170 0.687 0.000 0.242 210 I C 2.065 178.113 176.117 -0.116 0.000 1.088 210 I CA 1.229 62.448 61.300 -0.135 0.000 1.357 210 I CB -0.326 37.456 38.000 -0.363 0.000 1.051 210 I HN 0.242 nan 8.210 nan 0.000 0.409 211 D N 0.468 120.844 120.400 -0.040 0.000 2.144 211 D HA -0.170 4.883 4.640 0.687 0.000 0.199 211 D C 2.301 178.589 176.300 -0.019 0.000 0.984 211 D CA 1.406 55.404 54.000 -0.004 0.000 0.834 211 D CB -0.160 40.672 40.800 0.053 0.000 0.955 211 D HN 0.315 nan 8.370 nan 0.000 0.465 212 M N 0.336 119.923 119.600 -0.020 0.000 2.132 212 M HA -0.099 4.793 4.480 0.687 0.000 0.263 212 M C 2.301 178.561 176.300 -0.067 0.000 1.065 212 M CA 1.305 56.583 55.300 -0.036 0.000 1.122 212 M CB -0.119 32.459 32.600 -0.037 0.000 1.365 212 M HN -0.028 nan 8.290 nan 0.000 0.411 213 A N -0.088 122.684 122.820 -0.080 0.000 1.902 213 A HA -0.144 4.589 4.320 0.687 0.000 0.217 213 A C 2.169 179.691 177.584 -0.103 0.000 1.181 213 A CA 2.198 54.172 52.037 -0.104 0.000 0.623 213 A CB -1.173 17.768 19.000 -0.099 0.000 0.818 213 A HN 0.453 nan 8.150 nan 0.000 0.443 214 T N 0.445 114.943 114.554 -0.094 0.000 2.720 214 T HA -0.046 4.717 4.350 0.687 0.000 0.268 214 T C 2.058 176.720 174.700 -0.063 0.000 1.037 214 T CA 1.527 63.571 62.100 -0.093 0.000 1.144 214 T CB -0.399 68.423 68.868 -0.076 0.000 0.864 214 T HN 0.589 nan 8.240 nan 0.000 0.444 215 A N 1.069 123.865 122.820 -0.040 0.000 2.168 215 A HA 0.034 4.766 4.320 0.687 0.000 0.215 215 A C 2.088 179.681 177.584 0.015 0.000 1.152 215 A CA 0.806 52.838 52.037 -0.009 0.000 0.716 215 A CB -0.270 18.731 19.000 0.001 0.000 0.794 215 A HN 0.414 nan 8.150 nan 0.000 0.465 216 R N -1.543 118.943 120.500 -0.023 0.000 2.468 216 R HA 0.306 5.058 4.340 0.687 0.000 0.280 216 R C 0.962 177.262 176.300 -0.001 0.000 0.963 216 R CA 0.486 56.581 56.100 -0.008 0.000 1.083 216 R CB 0.307 30.489 30.300 -0.196 0.000 1.200 216 R HN 0.532 nan 8.270 nan 0.000 0.541 217 G N 1.387 110.163 108.800 -0.040 0.000 2.160 217 G HA2 -0.267 4.105 3.960 0.687 0.000 0.244 217 G HA3 -0.267 4.105 3.960 0.687 0.000 0.244 217 G C -0.124 174.695 174.900 -0.135 0.000 1.022 217 G CA -0.135 44.920 45.100 -0.076 0.000 0.741 217 G HN 0.164 nan 8.290 nan 0.000 0.508 218 L N -0.386 120.747 121.223 -0.150 0.000 2.322 218 L HA 0.584 5.336 4.340 0.687 0.000 0.279 218 L C 0.796 177.542 176.870 -0.206 0.000 1.036 218 L CA -1.528 53.235 54.840 -0.128 0.000 0.807 218 L CB 0.894 42.896 42.059 -0.095 0.000 1.226 218 L HN 0.119 nan 8.230 nan 0.000 0.433 219 Y N 1.446 121.741 120.300 -0.007 0.000 2.457 219 Y HA 0.249 5.206 4.550 0.678 0.000 0.341 219 Y C 0.266 176.133 175.900 -0.054 0.000 1.240 219 Y CA -0.065 58.022 58.100 -0.023 0.000 1.437 219 Y CB 0.797 39.259 38.460 0.003 0.000 1.328 219 Y HN 0.145 nan 8.280 nan 0.000 0.588 220 V N 4.541 124.496 119.914 0.069 0.000 2.577 220 V HA 0.345 4.878 4.120 0.687 0.000 0.303 220 V C -0.445 175.621 176.094 -0.047 0.000 1.042 220 V CA -1.033 61.259 62.300 -0.013 0.000 0.872 220 V CB 1.759 33.540 31.823 -0.070 0.000 0.998 220 V HN 0.519 nan 8.190 nan 0.000 0.423 221 I N 4.418 124.970 120.570 -0.030 0.000 2.321 221 I HA 0.363 4.945 4.170 0.687 0.000 0.291 221 I C -0.276 175.871 176.117 0.050 0.000 0.998 221 I CA -0.737 60.543 61.300 -0.034 0.000 1.227 221 I CB 1.768 39.745 38.000 -0.038 0.000 1.368 221 I HN 0.293 nan 8.210 nan 0.000 0.466 222 V N 5.207 125.166 119.914 0.075 0.000 2.353 222 V HA 0.107 4.640 4.120 0.687 0.000 0.264 222 V C -0.148 176.183 176.094 0.394 0.000 1.049 222 V CA -0.246 62.198 62.300 0.241 0.000 0.896 222 V CB 1.023 33.025 31.823 0.298 0.000 1.025 222 V HN 0.654 nan 8.190 nan 0.000 0.475 223 D N 5.013 125.619 120.400 0.344 0.000 2.427 223 D HA 0.088 5.140 4.640 0.687 0.000 0.226 223 D C -0.300 176.224 176.300 0.373 0.000 1.076 223 D CA -0.540 53.679 54.000 0.365 0.000 0.849 223 D CB 0.690 41.671 40.800 0.302 0.000 1.052 223 D HN 0.611 nan 8.370 nan 0.000 0.515 224 W N 5.732 127.185 121.300 0.256 0.000 2.581 224 W HA 0.089 5.094 4.660 0.574 0.000 0.359 224 W C -0.642 175.914 176.519 0.061 0.000 1.167 224 W CA -0.418 56.995 57.345 0.114 0.000 1.517 224 W CB 0.054 29.709 29.460 0.326 0.000 1.519 224 W HN 0.576 nan 8.180 nan 0.000 0.431 225 H N 6.501 125.370 119.070 -0.335 0.000 2.680 225 H HA 0.164 5.123 4.556 0.672 0.000 0.224 225 H C 0.330 175.378 175.328 -0.467 0.000 1.866 225 H CA -0.388 55.447 56.048 -0.355 0.000 1.302 225 H CB -0.565 28.930 29.762 -0.444 0.000 1.709 225 H HN 0.381 nan 8.280 nan 0.000 0.537 226 I N 0.374 120.696 120.570 -0.413 0.000 2.638 226 I HA 0.168 4.750 4.170 0.687 0.000 0.286 226 I C 0.105 176.037 176.117 -0.309 0.000 1.088 226 I CA -0.137 60.973 61.300 -0.316 0.000 1.397 226 I CB 1.128 39.017 38.000 -0.185 0.000 1.414 226 I HN 0.435 nan 8.210 nan 0.000 0.566 227 L N 3.124 124.241 121.223 -0.177 0.000 1.906 227 L HA 0.392 5.144 4.340 0.687 0.000 0.169 227 L C 0.049 176.917 176.870 -0.002 0.000 1.261 227 L CA 0.901 55.699 54.840 -0.070 0.000 1.110 227 L CB 0.270 42.335 42.059 0.009 0.000 2.318 227 L HN 0.785 nan 8.230 nan 0.000 0.489 228 T N 2.576 117.135 114.554 0.008 0.000 2.965 228 T HA 0.611 5.373 4.350 0.687 0.000 0.306 228 T C -2.706 171.926 174.700 -0.112 0.000 0.991 228 T CA -0.860 61.227 62.100 -0.022 0.000 1.001 228 T CB 1.794 70.699 68.868 0.063 0.000 0.984 228 T HN -0.025 nan 8.240 nan 0.000 0.446 229 P HA 0.296 nan 4.420 nan 0.000 0.269 229 P C 0.972 178.157 177.300 -0.192 0.000 1.215 229 P CA -0.248 62.673 63.100 -0.299 0.000 0.780 229 P CB 0.551 31.867 31.700 -0.639 0.000 0.898 230 G N 0.079 108.783 108.800 -0.159 0.000 2.986 230 G HA2 -0.036 4.337 3.960 0.687 0.000 0.213 230 G HA3 -0.036 4.337 3.960 0.687 0.000 0.213 230 G C 0.087 174.883 174.900 -0.174 0.000 1.156 230 G CA 0.123 45.115 45.100 -0.180 0.000 0.763 230 G HN 0.483 nan 8.290 nan 0.000 0.547 231 D N 0.818 121.149 120.400 -0.116 0.000 2.325 231 D HA 0.242 5.294 4.640 0.687 0.000 0.251 231 D C -1.299 174.963 176.300 -0.064 0.000 1.196 231 D CA -2.311 51.645 54.000 -0.074 0.000 0.866 231 D CB 1.989 42.791 40.800 0.005 0.000 1.101 231 D HN -0.033 nan 8.370 nan 0.000 0.476 232 P HA -0.156 nan 4.420 nan 0.000 0.219 232 P C 1.241 178.406 177.300 -0.225 0.000 1.146 232 P CA 0.850 63.686 63.100 -0.440 0.000 0.808 232 P CB 0.058 31.044 31.700 -1.191 0.000 0.779 233 H N -1.663 117.354 119.070 -0.087 0.000 2.489 233 H HA -0.162 4.810 4.556 0.693 0.000 0.293 233 H C 1.721 177.134 175.328 0.142 0.000 1.066 233 H CA 1.102 57.222 56.048 0.121 0.000 1.305 233 H CB -0.572 29.251 29.762 0.101 0.000 1.386 233 H HN 0.141 nan 8.280 nan 0.000 0.551 234 Y N 1.295 121.690 120.300 0.159 0.000 2.241 234 Y HA -0.197 4.762 4.550 0.682 0.000 0.286 234 Y C 1.387 177.370 175.900 0.139 0.000 1.166 234 Y CA 1.711 59.888 58.100 0.129 0.000 1.203 234 Y CB 0.114 38.612 38.460 0.063 0.000 0.977 234 Y HN 0.144 nan 8.280 nan 0.000 0.529 235 N N -0.026 118.849 118.700 0.292 0.000 2.234 235 N HA 0.018 5.170 4.740 0.687 0.000 0.227 235 N C 1.352 177.047 175.510 0.309 0.000 1.151 235 N CA 0.146 53.399 53.050 0.337 0.000 0.865 235 N CB 0.425 39.212 38.487 0.499 0.000 1.066 235 N HN 0.333 nan 8.380 nan 0.000 0.515 236 L N 1.468 122.778 121.223 0.146 0.000 1.989 236 L HA -0.139 4.613 4.340 0.687 0.000 0.211 236 L C 1.842 178.693 176.870 -0.032 0.000 1.071 236 L CA 2.002 56.859 54.840 0.028 0.000 0.749 236 L CB -0.589 41.280 42.059 -0.318 0.000 0.890 236 L HN 0.022 nan 8.230 nan 0.000 0.431 237 D N -1.010 119.382 120.400 -0.014 0.000 2.123 237 D HA -0.211 4.841 4.640 0.687 0.000 0.196 237 D C 2.313 178.639 176.300 0.043 0.000 0.992 237 D CA 1.380 55.382 54.000 0.002 0.000 0.833 237 D CB 0.008 40.819 40.800 0.019 0.000 0.954 237 D HN 0.274 nan 8.370 nan 0.000 0.455 238 R N -0.273 120.299 120.500 0.120 0.000 2.075 238 R HA -0.009 4.743 4.340 0.687 0.000 0.232 238 R C 2.339 178.621 176.300 -0.030 0.000 1.126 238 R CA 1.104 57.329 56.100 0.209 0.000 0.963 238 R CB -0.281 30.277 30.300 0.430 0.000 0.858 238 R HN 0.178 nan 8.270 nan 0.000 0.435 239 A N 1.418 124.088 122.820 -0.250 0.000 1.933 239 A HA -0.189 4.543 4.320 0.687 0.000 0.218 239 A C 1.880 179.282 177.584 -0.305 0.000 1.175 239 A CA 1.374 52.903 52.037 -0.848 0.000 0.628 239 A CB -0.228 18.327 19.000 -0.741 0.000 0.814 239 A HN 0.205 nan 8.150 nan 0.000 0.444 240 K N -1.012 119.294 120.400 -0.156 0.000 2.057 240 K HA -0.080 4.652 4.320 0.687 0.000 0.206 240 K C 2.129 178.706 176.600 -0.038 0.000 1.050 240 K CA 1.649 57.882 56.287 -0.091 0.000 0.935 240 K CB -0.380 32.063 32.500 -0.095 0.000 0.715 240 K HN 0.457 nan 8.250 nan 0.000 0.439 241 T N 1.225 115.779 114.554 -0.001 0.000 2.674 241 T HA -0.166 4.597 4.350 0.687 0.000 0.265 241 T C 1.489 176.234 174.700 0.075 0.000 1.039 241 T CA 1.386 63.521 62.100 0.059 0.000 1.150 241 T CB -0.351 68.596 68.868 0.132 0.000 0.864 241 T HN 0.198 nan 8.240 nan 0.000 0.427 242 F N 1.096 120.971 119.950 -0.126 0.000 2.075 242 F HA -0.033 4.625 4.527 0.217 0.000 0.297 242 F C 1.750 177.424 175.800 -0.210 0.000 1.113 242 F CA 1.167 59.056 58.000 -0.186 0.000 1.218 242 F CB -0.539 38.187 39.000 -0.457 0.000 0.984 242 F HN 0.083 nan 8.300 nan 0.000 0.472 243 F N 0.567 120.388 119.950 -0.217 0.000 2.234 243 F HA -0.018 4.940 4.527 0.719 0.000 0.299 243 F C 2.542 178.188 175.800 -0.258 0.000 1.087 243 F CA 1.030 58.852 58.000 -0.297 0.000 1.340 243 F CB -1.358 37.488 39.000 -0.257 0.000 1.031 243 F HN 0.096 nan 8.300 nan 0.000 0.500 244 A N -0.235 122.564 122.820 -0.036 0.000 1.902 244 A HA -0.253 4.479 4.320 0.687 0.000 0.217 244 A C 2.176 179.728 177.584 -0.054 0.000 1.181 244 A CA 1.937 53.942 52.037 -0.052 0.000 0.623 244 A CB -0.845 18.132 19.000 -0.039 0.000 0.818 244 A HN 0.434 nan 8.150 nan 0.000 0.443 245 E N -0.401 119.761 120.200 -0.063 0.000 2.072 245 E HA -0.149 4.614 4.350 0.687 0.000 0.191 245 E C 1.835 178.437 176.600 0.004 0.000 0.985 245 E CA 1.221 57.609 56.400 -0.019 0.000 0.801 245 E CB -0.128 29.582 29.700 0.017 0.000 0.750 245 E HN 0.488 nan 8.360 nan 0.000 0.452 246 I N 1.203 121.722 120.570 -0.085 0.000 2.202 246 I HA -0.186 4.396 4.170 0.687 0.000 0.242 246 I C 2.549 178.781 176.117 0.193 0.000 1.091 246 I CA 1.311 62.670 61.300 0.098 0.000 1.368 246 I CB -1.426 36.508 38.000 -0.111 0.000 1.058 246 I HN 0.212 nan 8.210 nan 0.000 0.410 247 A N 0.132 123.008 122.820 0.092 0.000 1.930 247 A HA -0.258 4.475 4.320 0.687 0.000 0.217 247 A C 2.342 179.934 177.584 0.014 0.000 1.175 247 A CA 1.760 53.828 52.037 0.051 0.000 0.627 247 A CB -0.665 18.241 19.000 -0.156 0.000 0.815 247 A HN 0.529 nan 8.150 nan 0.000 0.443 248 Q N -0.844 118.935 119.800 -0.036 0.000 2.079 248 Q HA -0.201 4.551 4.340 0.687 0.000 0.200 248 Q C 2.267 178.197 176.000 -0.116 0.000 0.974 248 Q CA 1.737 57.503 55.803 -0.062 0.000 0.840 248 Q CB -0.098 28.604 28.738 -0.059 0.000 0.898 248 Q HN 0.493 nan 8.270 nan 0.000 0.430 249 R N -0.433 119.936 120.500 -0.218 0.000 2.075 249 R HA -0.108 4.644 4.340 0.687 0.000 0.232 249 R C 0.963 176.948 176.300 -0.524 0.000 1.126 249 R CA 1.775 57.588 56.100 -0.479 0.000 0.963 249 R CB -0.052 29.710 30.300 -0.895 0.000 0.858 249 R HN 0.419 nan 8.270 nan 0.000 0.435 250 H N -0.989 118.064 119.070 -0.029 0.000 2.505 250 H HA 0.375 5.338 4.556 0.679 0.000 0.286 250 H C 1.144 176.501 175.328 0.049 0.000 1.072 250 H CA 0.445 56.497 56.048 0.008 0.000 1.141 250 H CB 0.609 30.394 29.762 0.039 0.000 1.550 250 H HN 0.303 nan 8.280 nan 0.000 0.547 251 A N 1.193 124.066 122.820 0.088 0.000 1.940 251 A HA -0.207 4.525 4.320 0.687 0.000 0.219 251 A C 2.498 180.122 177.584 0.066 0.000 1.176 251 A CA 2.042 54.125 52.037 0.076 0.000 0.631 251 A CB -0.396 18.617 19.000 0.021 0.000 0.814 251 A HN 0.454 nan 8.150 nan 0.000 0.446 252 S N -0.480 115.248 115.700 0.047 0.000 2.489 252 S HA 0.036 4.919 4.470 0.687 0.000 0.228 252 S C 0.819 175.448 174.600 0.048 0.000 0.995 252 S CA 0.213 58.435 58.200 0.037 0.000 0.934 252 S CB -0.238 62.973 63.200 0.018 0.000 0.771 252 S HN 0.533 nan 8.310 nan 0.000 0.522 253 K N 1.751 122.194 120.400 0.071 0.000 2.295 253 K HA 0.179 4.912 4.320 0.687 0.000 0.270 253 K C 0.951 177.588 176.600 0.061 0.000 1.011 253 K CA 0.644 56.966 56.287 0.058 0.000 0.953 253 K CB 0.588 33.125 32.500 0.061 0.000 0.956 253 K HN 0.422 nan 8.250 nan 0.000 0.477 254 T N -2.401 112.182 114.554 0.048 0.000 3.044 254 T HA 0.004 4.767 4.350 0.687 0.000 0.260 254 T C 0.652 175.428 174.700 0.127 0.000 1.019 254 T CA -0.271 61.877 62.100 0.079 0.000 0.921 254 T CB -0.122 68.790 68.868 0.075 0.000 1.053 254 T HN 0.634 nan 8.240 nan 0.000 0.533 255 N N 0.764 119.506 118.700 0.070 0.000 2.177 255 N HA 0.116 5.268 4.740 0.687 0.000 0.218 255 N C -0.440 175.132 175.510 0.103 0.000 1.182 255 N CA -0.212 52.898 53.050 0.100 0.000 0.882 255 N CB 0.605 38.946 38.487 -0.243 0.000 1.052 255 N HN 0.276 nan 8.380 nan 0.000 0.519 256 V N 1.772 121.687 119.914 0.002 0.000 2.394 256 V HA 0.452 4.985 4.120 0.687 0.000 0.282 256 V C -0.254 175.697 176.094 -0.238 0.000 1.031 256 V CA -0.709 61.495 62.300 -0.161 0.000 0.881 256 V CB 1.287 32.954 31.823 -0.259 0.000 0.982 256 V HN 0.024 nan 8.190 nan 0.000 0.451 257 L N 5.004 126.058 121.223 -0.281 0.000 2.334 257 L HA 0.600 5.353 4.340 0.687 0.000 0.273 257 L C -1.001 175.669 176.870 -0.333 0.000 1.013 257 L CA -0.380 54.322 54.840 -0.230 0.000 0.816 257 L CB 1.576 43.539 42.059 -0.161 0.000 1.278 257 L HN 0.479 nan 8.230 nan 0.000 0.431 258 Y N 0.321 120.633 120.300 0.021 0.000 2.328 258 Y HA 0.435 5.340 4.550 0.591 0.000 0.336 258 Y C -0.090 175.820 175.900 0.017 0.000 0.960 258 Y CA -0.614 57.529 58.100 0.072 0.000 1.134 258 Y CB 1.655 40.077 38.460 -0.064 0.000 1.166 258 Y HN 0.503 nan 8.280 nan 0.000 0.464 259 E N 4.975 125.341 120.200 0.276 0.000 2.073 259 E HA 0.264 5.026 4.350 0.687 0.000 0.269 259 E C 0.418 177.213 176.600 0.326 0.000 0.917 259 E CA -0.290 56.248 56.400 0.229 0.000 0.757 259 E CB 0.556 30.397 29.700 0.235 0.000 1.111 259 E HN 0.863 nan 8.360 nan 0.000 0.410 260 I N 1.376 122.038 120.570 0.152 0.000 3.578 260 I HA 0.393 4.975 4.170 0.687 0.000 0.295 260 I C 0.444 176.821 176.117 0.434 0.000 1.280 260 I CA -0.086 61.300 61.300 0.143 0.000 1.347 260 I CB 0.507 38.403 38.000 -0.173 0.000 1.051 260 I HN 0.298 nan 8.210 nan 0.000 0.460 261 A N 1.760 124.785 122.820 0.343 0.000 2.599 261 A HA 0.220 4.952 4.320 0.687 0.000 0.300 261 A C 0.388 178.032 177.584 0.101 0.000 1.151 261 A CA -0.395 51.785 52.037 0.239 0.000 0.883 261 A CB -0.151 18.899 19.000 0.083 0.000 1.480 261 A HN 0.236 nan 8.150 nan 0.000 0.401 262 N N 2.008 120.739 118.700 0.052 0.000 2.023 262 N HA -0.200 4.952 4.740 0.687 0.000 0.200 262 N C 0.427 175.875 175.510 -0.103 0.000 1.048 262 N CA 2.525 55.554 53.050 -0.036 0.000 0.872 262 N CB 0.096 38.377 38.487 -0.343 0.000 1.070 262 N HN 0.699 nan 8.380 nan 0.000 0.441 263 E N -0.308 119.788 120.200 -0.173 0.000 3.386 263 E HA 0.280 5.043 4.350 0.687 0.000 0.236 263 E C -2.582 173.894 176.600 -0.207 0.000 1.227 263 E CA -1.716 54.596 56.400 -0.146 0.000 0.970 263 E CB 1.765 31.460 29.700 -0.008 0.000 1.343 263 E HN 0.391 nan 8.360 nan 0.000 0.397 264 P HA -0.030 nan 4.420 nan 0.000 0.265 264 P C -0.981 176.074 177.300 -0.410 0.000 1.193 264 P CA 0.157 63.113 63.100 -0.240 0.000 0.765 264 P CB 0.393 32.010 31.700 -0.139 0.000 0.823 265 N N -0.042 118.360 118.700 -0.497 0.000 2.405 265 N HA 0.534 5.686 4.740 0.687 0.000 0.274 265 N C 0.159 175.389 175.510 -0.466 0.000 1.170 265 N CA -0.699 51.886 53.050 -0.776 0.000 0.848 265 N CB 0.999 38.475 38.487 -1.685 0.000 1.629 265 N HN 0.517 nan 8.380 nan 0.000 0.481 266 G N -1.033 107.528 108.800 -0.398 0.000 2.153 266 G HA2 -0.178 4.195 3.960 0.687 0.000 0.252 266 G HA3 -0.178 4.195 3.960 0.687 0.000 0.252 266 G C -0.111 174.711 174.900 -0.130 0.000 0.994 266 G CA 0.691 45.671 45.100 -0.200 0.000 0.698 266 G HN 1.500 nan 8.290 nan 0.000 0.521 267 V N -2.342 117.492 119.914 -0.133 0.000 3.001 267 V HA 0.949 5.481 4.120 0.687 0.000 0.314 267 V C 0.543 176.616 176.094 -0.035 0.000 1.099 267 V CA -0.208 62.045 62.300 -0.079 0.000 0.989 267 V CB 1.619 33.390 31.823 -0.087 0.000 1.040 267 V HN 1.398 nan 8.190 nan 0.000 0.434 268 S N 2.704 118.396 115.700 -0.014 0.000 2.603 268 S HA 0.135 5.017 4.470 0.687 0.000 0.268 268 S C 0.787 175.428 174.600 0.068 0.000 1.317 268 S CA -0.004 58.216 58.200 0.033 0.000 1.012 268 S CB 0.691 63.902 63.200 0.017 0.000 0.926 268 S HN 1.210 nan 8.310 nan 0.000 0.539 269 W N 1.809 123.093 121.300 -0.027 0.000 2.363 269 W HA -0.180 4.890 4.660 0.683 0.000 0.296 269 W C 2.007 178.525 176.519 -0.002 0.000 1.212 269 W CA 1.323 58.657 57.345 -0.018 0.000 1.260 269 W CB -0.732 28.712 29.460 -0.026 0.000 1.131 269 W HN 0.908 nan 8.180 nan 0.000 0.530 270 A N 0.231 122.937 122.820 -0.190 0.000 1.940 270 A HA -0.263 4.470 4.320 0.687 0.000 0.219 270 A C 2.076 179.489 177.584 -0.285 0.000 1.176 270 A CA 2.285 54.158 52.037 -0.273 0.000 0.631 270 A CB -1.287 17.659 19.000 -0.089 0.000 0.814 270 A HN 0.352 nan 8.150 nan 0.000 0.446 271 S N -0.584 115.001 115.700 -0.192 0.000 2.368 271 S HA -0.081 4.801 4.470 0.687 0.000 0.224 271 S C 1.881 176.390 174.600 -0.151 0.000 1.029 271 S CA 1.275 59.399 58.200 -0.127 0.000 0.988 271 S CB -0.495 62.661 63.200 -0.074 0.000 0.838 271 S HN 0.499 nan 8.310 nan 0.000 0.462 272 I N 1.504 121.914 120.570 -0.267 0.000 2.252 272 I HA -0.157 4.426 4.170 0.687 0.000 0.245 272 I C 2.588 178.475 176.117 -0.383 0.000 1.102 272 I CA 1.428 62.566 61.300 -0.270 0.000 1.385 272 I CB -0.368 37.483 38.000 -0.249 0.000 1.064 272 I HN 0.341 nan 8.210 nan 0.000 0.414 273 K N 0.740 120.667 120.400 -0.788 0.000 2.063 273 K HA -0.246 4.486 4.320 0.687 0.000 0.208 273 K C 2.339 178.780 176.600 -0.264 0.000 1.048 273 K CA 2.036 57.961 56.287 -0.604 0.000 0.928 273 K CB -0.177 31.895 32.500 -0.713 0.000 0.713 273 K HN 0.162 nan 8.250 nan 0.000 0.442 274 S N -0.337 115.244 115.700 -0.198 0.000 2.368 274 S HA -0.205 4.677 4.470 0.687 0.000 0.225 274 S C 1.895 176.473 174.600 -0.037 0.000 1.030 274 S CA 1.151 59.297 58.200 -0.090 0.000 0.999 274 S CB -0.545 62.624 63.200 -0.051 0.000 0.844 274 S HN 0.565 nan 8.310 nan 0.000 0.459 275 Y N 2.095 122.332 120.300 -0.105 0.000 2.128 275 Y HA -0.059 4.894 4.550 0.672 0.000 0.284 275 Y C 2.386 178.208 175.900 -0.130 0.000 1.154 275 Y CA 1.497 59.545 58.100 -0.086 0.000 1.149 275 Y CB -1.021 37.399 38.460 -0.066 0.000 0.976 275 Y HN 0.297 nan 8.280 nan 0.000 0.505 276 A N 0.410 123.120 122.820 -0.184 0.000 1.933 276 A HA -0.210 4.523 4.320 0.687 0.000 0.218 276 A C 2.032 179.442 177.584 -0.290 0.000 1.175 276 A CA 1.936 53.811 52.037 -0.270 0.000 0.628 276 A CB -0.734 18.197 19.000 -0.115 0.000 0.814 276 A HN 0.677 nan 8.150 nan 0.000 0.444 277 E N -0.418 119.655 120.200 -0.211 0.000 2.347 277 E HA -0.128 4.635 4.350 0.687 0.000 0.196 277 E C 1.742 178.226 176.600 -0.194 0.000 1.008 277 E CA 0.881 57.178 56.400 -0.172 0.000 0.852 277 E CB -0.054 29.576 29.700 -0.118 0.000 0.783 277 E HN 0.742 nan 8.360 nan 0.000 0.505 278 E N 0.072 120.122 120.200 -0.250 0.000 2.122 278 E HA -0.076 4.687 4.350 0.687 0.000 0.190 278 E C 1.970 178.374 176.600 -0.326 0.000 0.977 278 E CA 0.720 56.968 56.400 -0.254 0.000 0.820 278 E CB 0.385 29.943 29.700 -0.237 0.000 0.770 278 E HN 0.077 nan 8.360 nan 0.000 0.462 279 V N 1.092 120.723 119.914 -0.473 0.000 2.685 279 V HA -0.103 4.429 4.120 0.687 0.000 0.244 279 V C 2.143 178.003 176.094 -0.390 0.000 1.054 279 V CA 0.719 62.731 62.300 -0.481 0.000 1.076 279 V CB -0.177 31.229 31.823 -0.695 0.000 0.725 279 V HN 0.203 nan 8.190 nan 0.000 0.467 280 I N 0.743 121.102 120.570 -0.352 0.000 2.208 280 I HA -0.180 4.402 4.170 0.687 0.000 0.245 280 I C -0.253 175.722 176.117 -0.238 0.000 1.097 280 I CA 1.845 62.971 61.300 -0.291 0.000 1.363 280 I CB -1.311 36.552 38.000 -0.229 0.000 1.051 280 I HN 0.365 nan 8.210 nan 0.000 0.413 281 P HA -0.099 nan 4.420 nan 0.000 0.218 281 P C 1.904 179.109 177.300 -0.159 0.000 1.149 281 P CA 1.025 64.032 63.100 -0.156 0.000 0.817 281 P CB 0.019 31.640 31.700 -0.130 0.000 0.785 282 V N -0.405 119.399 119.914 -0.183 0.000 2.343 282 V HA -0.234 4.299 4.120 0.687 0.000 0.247 282 V C 2.312 178.295 176.094 -0.185 0.000 1.051 282 V CA 1.677 63.879 62.300 -0.164 0.000 1.036 282 V CB -1.032 30.694 31.823 -0.162 0.000 0.654 282 V HN 0.059 nan 8.190 nan 0.000 0.451 283 I N -0.788 119.626 120.570 -0.261 0.000 2.233 283 I HA -0.143 4.440 4.170 0.687 0.000 0.243 283 I C 2.719 178.687 176.117 -0.249 0.000 1.093 283 I CA 1.219 62.320 61.300 -0.331 0.000 1.380 283 I CB -0.392 37.289 38.000 -0.531 0.000 1.067 283 I HN 0.148 nan 8.210 nan 0.000 0.413 284 R N 0.499 120.877 120.500 -0.204 0.000 2.148 284 R HA -0.159 4.594 4.340 0.687 0.000 0.223 284 R C 2.070 178.306 176.300 -0.106 0.000 1.088 284 R CA 0.854 56.869 56.100 -0.142 0.000 0.985 284 R CB -0.590 29.636 30.300 -0.124 0.000 0.880 284 R HN 0.536 nan 8.270 nan 0.000 0.451 285 Q N 0.828 120.564 119.800 -0.107 0.000 2.170 285 Q HA -0.150 4.602 4.340 0.687 0.000 0.203 285 Q C 1.411 177.368 176.000 -0.071 0.000 0.976 285 Q CA 1.590 57.344 55.803 -0.081 0.000 0.858 285 Q CB 0.180 28.870 28.738 -0.080 0.000 0.907 285 Q HN 0.223 nan 8.270 nan 0.000 0.433 286 R N -0.863 119.586 120.500 -0.085 0.000 2.225 286 R HA 0.103 4.855 4.340 0.687 0.000 0.194 286 R C -0.197 176.071 176.300 -0.054 0.000 0.957 286 R CA 0.651 56.710 56.100 -0.068 0.000 1.042 286 R CB 0.756 31.010 30.300 -0.076 0.000 1.004 286 R HN 0.008 nan 8.270 nan 0.000 0.509 287 D N -0.070 120.288 120.400 -0.071 0.000 2.586 287 D HA 0.134 5.186 4.640 0.687 0.000 0.254 287 D C -2.105 174.170 176.300 -0.041 0.000 1.248 287 D CA -1.947 52.032 54.000 -0.034 0.000 0.843 287 D CB 1.372 42.164 40.800 -0.014 0.000 1.332 287 D HN -0.142 nan 8.370 nan 0.000 0.523 288 P HA -0.024 nan 4.420 nan 0.000 0.223 288 P C 0.412 177.704 177.300 -0.014 0.000 1.151 288 P CA 0.775 63.855 63.100 -0.034 0.000 0.787 288 P CB 0.388 32.072 31.700 -0.027 0.000 0.788 289 D N -1.957 118.450 120.400 0.011 0.000 2.349 289 D HA 0.057 5.109 4.640 0.687 0.000 0.214 289 D C 0.359 176.689 176.300 0.049 0.000 1.063 289 D CA -0.076 53.938 54.000 0.024 0.000 0.847 289 D CB -0.548 40.268 40.800 0.027 0.000 0.933 289 D HN -0.102 nan 8.370 nan 0.000 0.513 290 S N 0.210 115.957 115.700 0.079 0.000 2.565 290 S HA 0.335 5.217 4.470 0.687 0.000 0.274 290 S C 0.152 174.819 174.600 0.112 0.000 1.309 290 S CA -0.782 57.508 58.200 0.151 0.000 1.043 290 S CB 1.664 65.085 63.200 0.368 0.000 0.939 290 S HN 0.036 nan 8.310 nan 0.000 0.504 291 V N 4.569 124.539 119.914 0.093 0.000 2.637 291 V HA 0.240 4.772 4.120 0.687 0.000 0.296 291 V C 0.106 176.239 176.094 0.065 0.000 1.046 291 V CA 0.101 62.426 62.300 0.043 0.000 1.066 291 V CB 0.258 32.082 31.823 0.003 0.000 0.968 291 V HN 0.664 nan 8.190 nan 0.000 0.483 292 I N 5.609 126.182 120.570 0.004 0.000 2.433 292 I HA 0.489 5.071 4.170 0.687 0.000 0.292 292 I C -0.419 175.659 176.117 -0.064 0.000 1.001 292 I CA -0.429 60.858 61.300 -0.022 0.000 1.119 292 I CB 1.898 39.838 38.000 -0.100 0.000 1.289 292 I HN 0.421 nan 8.210 nan 0.000 0.438 293 I N 6.323 126.872 120.570 -0.035 0.000 2.354 293 I HA 0.379 4.961 4.170 0.687 0.000 0.292 293 I C -0.571 175.543 176.117 -0.005 0.000 0.989 293 I CA -0.825 60.462 61.300 -0.021 0.000 1.188 293 I CB 1.791 39.810 38.000 0.031 0.000 1.342 293 I HN 0.165 nan 8.210 nan 0.000 0.457 294 V N 5.240 125.125 119.914 -0.048 0.000 2.417 294 V HA 0.484 5.017 4.120 0.687 0.000 0.291 294 V C 0.786 176.976 176.094 0.161 0.000 1.024 294 V CA -0.623 61.694 62.300 0.028 0.000 0.861 294 V CB 1.473 33.264 31.823 -0.053 0.000 0.985 294 V HN 0.906 nan 8.190 nan 0.000 0.436 295 G N 3.287 112.191 108.800 0.173 0.000 2.636 295 G HA2 0.510 4.883 3.960 0.687 0.000 0.246 295 G HA3 0.510 4.883 3.960 0.687 0.000 0.246 295 G C 0.151 175.208 174.900 0.261 0.000 1.216 295 G CA 0.382 45.574 45.100 0.154 0.000 0.854 295 G HN 0.840 nan 8.290 nan 0.000 0.572 296 T N -1.654 113.018 114.554 0.196 0.000 2.910 296 T HA 0.590 5.352 4.350 0.687 0.000 0.287 296 T C 0.230 175.022 174.700 0.154 0.000 1.050 296 T CA -1.000 61.249 62.100 0.249 0.000 1.011 296 T CB 1.507 70.462 68.868 0.145 0.000 1.195 296 T HN 0.536 nan 8.240 nan 0.000 0.540 297 R N -0.089 120.508 120.500 0.162 0.000 2.679 297 R HA 0.437 5.189 4.340 0.687 0.000 0.268 297 R C 1.096 177.413 176.300 0.029 0.000 1.044 297 R CA 0.985 57.132 56.100 0.078 0.000 1.105 297 R CB -0.062 30.294 30.300 0.093 0.000 0.989 297 R HN 1.235 nan 8.270 nan 0.000 0.447 298 G N 3.009 111.754 108.800 -0.092 0.000 2.368 298 G HA2 -0.205 4.167 3.960 0.687 0.000 0.290 298 G HA3 -0.205 4.167 3.960 0.687 0.000 0.290 298 G C -0.100 174.970 174.900 0.282 0.000 1.098 298 G CA 0.032 45.128 45.100 -0.006 0.000 1.073 298 G HN 0.819 nan 8.290 nan 0.000 0.511 299 W N -1.145 120.159 121.300 0.006 0.000 5.963 299 W HA -0.275 4.795 4.660 0.684 0.000 0.400 299 W C 1.058 177.520 176.519 -0.096 0.000 1.530 299 W CA 0.844 58.174 57.345 -0.025 0.000 1.004 299 W CB -2.351 27.129 29.460 0.034 0.000 2.706 299 W HN 1.539 nan 8.180 nan 0.000 1.495 300 S N -1.328 114.373 115.700 0.002 0.000 3.614 300 S HA -0.227 4.655 4.470 0.687 0.000 0.360 300 S C 0.966 175.620 174.600 0.090 0.000 1.023 300 S CA 1.388 59.545 58.200 -0.072 0.000 1.114 300 S CB -1.336 61.555 63.200 -0.515 0.000 0.907 300 S HN 0.628 nan 8.310 nan 0.000 0.470 301 S N -0.075 115.760 115.700 0.225 0.000 2.622 301 S HA 0.443 5.325 4.470 0.687 0.000 0.236 301 S C 0.738 175.601 174.600 0.438 0.000 0.956 301 S CA 0.024 58.451 58.200 0.378 0.000 0.971 301 S CB -0.478 62.935 63.200 0.355 0.000 0.782 301 S HN 0.678 nan 8.310 nan 0.000 0.468 302 L N 0.391 121.821 121.223 0.345 0.000 3.858 302 L HA -0.290 4.462 4.340 0.687 0.000 0.425 302 L C 1.490 178.372 176.870 0.020 0.000 1.177 302 L CA 0.415 55.337 54.840 0.136 0.000 0.943 302 L CB -2.182 39.925 42.059 0.080 0.000 1.861 302 L HN 0.715 nan 8.230 nan 0.000 0.985 303 G N -2.660 106.169 108.800 0.048 0.000 2.225 303 G HA2 -0.334 4.039 3.960 0.687 0.000 0.254 303 G HA3 -0.334 4.039 3.960 0.687 0.000 0.254 303 G C 0.615 175.511 174.900 -0.008 0.000 0.988 303 G CA 0.288 45.394 45.100 0.011 0.000 0.625 303 G HN 0.233 nan 8.290 nan 0.000 0.527 304 V N 1.176 121.058 119.914 -0.053 0.000 2.343 304 V HA -0.166 4.366 4.120 0.687 0.000 0.247 304 V C 2.733 178.756 176.094 -0.119 0.000 1.051 304 V CA 2.899 65.073 62.300 -0.210 0.000 1.036 304 V CB -0.494 30.974 31.823 -0.591 0.000 0.654 304 V HN 0.470 nan 8.190 nan 0.000 0.451 305 S N -0.922 114.806 115.700 0.046 0.000 2.515 305 S HA -0.070 4.812 4.470 0.687 0.000 0.231 305 S C 1.366 176.083 174.600 0.194 0.000 0.987 305 S CA 0.696 59.017 58.200 0.202 0.000 0.936 305 S CB -0.177 63.247 63.200 0.373 0.000 0.766 305 S HN 0.685 nan 8.310 nan 0.000 0.528 306 E N -0.094 120.179 120.200 0.121 0.000 2.651 306 E HA 0.314 5.076 4.350 0.687 0.000 0.208 306 E C 0.712 177.336 176.600 0.041 0.000 0.997 306 E CA -0.138 56.314 56.400 0.087 0.000 1.020 306 E CB 0.623 30.356 29.700 0.055 0.000 1.052 306 E HN 0.395 nan 8.360 nan 0.000 0.465 307 G N 1.006 109.819 108.800 0.022 0.000 2.147 307 G HA2 -0.276 4.096 3.960 0.687 0.000 0.244 307 G HA3 -0.276 4.096 3.960 0.687 0.000 0.244 307 G C 0.252 175.142 174.900 -0.017 0.000 1.005 307 G CA 0.704 45.804 45.100 0.000 0.000 0.713 307 G HN 0.333 nan 8.290 nan 0.000 0.515 308 S N -1.852 113.831 115.700 -0.029 0.000 3.137 308 S HA 0.994 5.876 4.470 0.687 0.000 0.292 308 S C 0.455 175.011 174.600 -0.073 0.000 1.041 308 S CA 0.647 58.822 58.200 -0.041 0.000 0.956 308 S CB 1.701 64.885 63.200 -0.026 0.000 1.360 308 S HN 1.913 nan 8.310 nan 0.000 0.690 309 G N -0.008 108.741 108.800 -0.086 0.000 2.488 309 G HA2 0.455 4.827 3.960 0.687 0.000 0.301 309 G HA3 0.455 4.827 3.960 0.687 0.000 0.301 309 G C -2.792 172.032 174.900 -0.127 0.000 1.339 309 G CA -0.584 44.450 45.100 -0.110 0.000 0.803 309 G HN 0.388 nan 8.290 nan 0.000 0.482 310 P HA 0.035 nan 4.420 nan 0.000 0.226 310 P C 1.765 179.019 177.300 -0.076 0.000 1.153 310 P CA 1.355 64.410 63.100 -0.075 0.000 0.777 310 P CB 0.174 31.840 31.700 -0.056 0.000 0.794 311 A N 0.699 123.458 122.820 -0.102 0.000 1.972 311 A HA -0.216 4.517 4.320 0.687 0.000 0.219 311 A C 2.366 179.886 177.584 -0.108 0.000 1.169 311 A CA 1.626 53.612 52.037 -0.085 0.000 0.635 311 A CB -1.274 17.680 19.000 -0.077 0.000 0.810 311 A HN 0.223 nan 8.150 nan 0.000 0.446 312 E N -0.163 119.942 120.200 -0.158 0.000 2.077 312 E HA -0.179 4.583 4.350 0.687 0.000 0.193 312 E C 1.774 178.152 176.600 -0.371 0.000 0.989 312 E CA 1.363 57.649 56.400 -0.190 0.000 0.800 312 E CB -0.216 29.377 29.700 -0.178 0.000 0.746 312 E HN 0.699 nan 8.360 nan 0.000 0.452 313 I N 0.737 120.917 120.570 -0.650 0.000 2.252 313 I HA -0.222 4.361 4.170 0.687 0.000 0.245 313 I C 2.534 178.396 176.117 -0.425 0.000 1.102 313 I CA 0.983 61.693 61.300 -0.984 0.000 1.385 313 I CB -0.285 36.846 38.000 -1.448 0.000 1.064 313 I HN 0.158 nan 8.210 nan 0.000 0.414 314 A N 0.679 123.401 122.820 -0.164 0.000 1.933 314 A HA -0.120 4.612 4.320 0.687 0.000 0.218 314 A C 2.455 180.039 177.584 -0.001 0.000 1.175 314 A CA 1.781 53.823 52.037 0.009 0.000 0.628 314 A CB -0.734 18.309 19.000 0.073 0.000 0.814 314 A HN 0.431 nan 8.150 nan 0.000 0.444 315 A N -1.267 121.543 122.820 -0.017 0.000 2.119 315 A HA 0.046 4.778 4.320 0.687 0.000 0.216 315 A C 1.108 178.730 177.584 0.063 0.000 1.152 315 A CA 1.366 53.414 52.037 0.019 0.000 0.708 315 A CB -0.200 18.807 19.000 0.011 0.000 0.805 315 A HN 0.450 nan 8.150 nan 0.000 0.460 316 N N -0.576 118.190 118.700 0.109 0.000 2.673 316 N HA 0.227 5.380 4.740 0.687 0.000 0.265 316 N C -3.281 172.435 175.510 0.345 0.000 1.709 316 N CA -1.655 51.525 53.050 0.215 0.000 0.792 316 N CB 1.189 39.847 38.487 0.286 0.000 1.286 316 N HN 0.056 nan 8.380 nan 0.000 0.506 317 P HA 0.124 nan 4.420 nan 0.000 0.274 317 P C -0.019 177.454 177.300 0.288 0.000 1.246 317 P CA -0.333 62.920 63.100 0.255 0.000 0.795 317 P CB 1.095 32.884 31.700 0.147 0.000 1.006 318 V N 2.088 122.231 119.914 0.380 0.000 2.617 318 V HA -0.096 4.436 4.120 0.687 0.000 0.304 318 V C 1.393 177.552 176.094 0.109 0.000 1.040 318 V CA 0.455 62.868 62.300 0.189 0.000 1.149 318 V CB -0.900 31.009 31.823 0.142 0.000 0.914 318 V HN 0.603 nan 8.190 nan 0.000 0.487 319 N N 3.503 122.229 118.700 0.043 0.000 3.303 319 N HA 0.470 5.622 4.740 0.687 0.000 0.304 319 N C -0.367 175.142 175.510 -0.001 0.000 1.302 319 N CA 0.406 53.471 53.050 0.024 0.000 1.213 319 N CB -0.024 38.466 38.487 0.005 0.000 1.481 319 N HN 0.922 nan 8.380 nan 0.000 0.546 320 A N 0.015 122.839 122.820 0.006 0.000 2.610 320 A HA 0.706 5.438 4.320 0.687 0.000 0.291 320 A C -0.788 176.797 177.584 0.000 0.000 1.086 320 A CA -0.743 51.284 52.037 -0.017 0.000 0.677 320 A CB 1.186 20.155 19.000 -0.052 0.000 1.278 320 A HN 0.292 nan 8.150 nan 0.000 0.414 321 S N -0.147 115.549 115.700 -0.006 0.000 2.759 321 S HA 0.647 5.529 4.470 0.687 0.000 0.310 321 S C 0.292 174.888 174.600 -0.007 0.000 1.123 321 S CA -0.199 58.006 58.200 0.008 0.000 0.959 321 S CB 0.957 64.168 63.200 0.017 0.000 1.172 321 S HN 1.224 nan 8.310 nan 0.000 0.539 322 N N 0.676 119.381 118.700 0.008 0.000 2.740 322 N HA -0.162 4.990 4.740 0.687 0.000 0.248 322 N C -0.720 174.779 175.510 -0.019 0.000 1.062 322 N CA 0.904 53.956 53.050 0.003 0.000 0.704 322 N CB -1.575 36.912 38.487 0.000 0.000 0.968 322 N HN 0.628 nan 8.380 nan 0.000 0.547 323 I N -3.319 117.232 120.570 -0.032 0.000 2.569 323 I HA 0.633 5.215 4.170 0.687 0.000 0.296 323 I C 0.020 176.070 176.117 -0.110 0.000 1.028 323 I CA -1.000 60.234 61.300 -0.111 0.000 1.082 323 I CB 1.951 39.831 38.000 -0.199 0.000 1.264 323 I HN -0.128 nan 8.210 nan 0.000 0.429 324 M N 3.897 123.412 119.600 -0.142 0.000 2.662 324 M HA 0.519 5.412 4.480 0.687 0.000 0.310 324 M C -1.628 174.559 176.300 -0.188 0.000 1.204 324 M CA -0.630 54.663 55.300 -0.010 0.000 0.891 324 M CB 2.404 35.090 32.600 0.143 0.000 1.732 324 M HN 0.473 nan 8.290 nan 0.000 0.467 325 Y N 0.175 120.586 120.300 0.185 0.000 2.377 325 Y HA 0.662 5.629 4.550 0.696 0.000 0.339 325 Y C 0.209 176.271 175.900 0.270 0.000 1.011 325 Y CA -0.991 57.199 58.100 0.150 0.000 1.093 325 Y CB 1.621 40.052 38.460 -0.048 0.000 1.201 325 Y HN 0.730 nan 8.280 nan 0.000 0.455 326 A N 3.429 126.478 122.820 0.381 0.000 2.354 326 A HA 0.581 5.313 4.320 0.687 0.000 0.269 326 A C -1.481 176.380 177.584 0.462 0.000 1.109 326 A CA -0.183 52.099 52.037 0.408 0.000 0.800 326 A CB 0.086 19.265 19.000 0.297 0.000 1.045 326 A HN 0.600 nan 8.150 nan 0.000 0.489 327 F N 1.825 121.997 119.950 0.369 0.000 2.547 327 F HA 0.513 5.452 4.527 0.686 0.000 0.316 327 F C -0.359 175.768 175.800 0.545 0.000 1.121 327 F CA -0.463 57.756 58.000 0.365 0.000 0.911 327 F CB 1.598 40.801 39.000 0.338 0.000 1.179 327 F HN 0.707 nan 8.300 nan 0.000 0.443 328 H N 6.253 125.063 119.070 -0.433 0.000 2.538 328 H HA 0.617 5.581 4.556 0.680 0.000 0.353 328 H C -1.296 173.663 175.328 -0.614 0.000 1.109 328 H CA -0.856 54.936 56.048 -0.426 0.000 1.192 328 H CB 2.164 31.829 29.762 -0.162 0.000 1.555 328 H HN 0.570 nan 8.280 nan 0.000 0.518 329 F N 0.119 119.760 119.950 -0.516 0.000 2.645 329 F HA 0.511 5.451 4.527 0.690 0.000 0.310 329 F C -2.215 173.250 175.800 -0.559 0.000 1.102 329 F CA -1.218 56.580 58.000 -0.338 0.000 0.952 329 F CB 1.271 40.020 39.000 -0.418 0.000 1.326 329 F HN 0.309 nan 8.300 nan 0.000 0.456 330 Y N 1.370 121.692 120.300 0.037 0.000 2.327 330 Y HA 0.614 5.575 4.550 0.685 0.000 0.325 330 Y C 0.809 176.635 175.900 -0.122 0.000 0.999 330 Y CA -0.676 57.311 58.100 -0.188 0.000 1.195 330 Y CB 2.016 40.290 38.460 -0.310 0.000 1.132 330 Y HN 0.976 nan 8.280 nan 0.000 0.455 331 A N 2.493 125.372 122.820 0.097 0.000 2.019 331 A HA -0.094 4.638 4.320 0.687 0.000 0.219 331 A C 2.188 179.805 177.584 0.054 0.000 1.164 331 A CA 1.919 54.045 52.037 0.148 0.000 0.644 331 A CB -0.546 18.545 19.000 0.153 0.000 0.805 331 A HN 0.853 nan 8.150 nan 0.000 0.449 332 A N -1.086 121.705 122.820 -0.047 0.000 2.066 332 A HA 0.065 4.797 4.320 0.687 0.000 0.218 332 A C 2.241 179.789 177.584 -0.061 0.000 1.157 332 A CA 1.848 53.839 52.037 -0.076 0.000 0.670 332 A CB -0.312 18.609 19.000 -0.131 0.000 0.804 332 A HN 0.431 nan 8.150 nan 0.000 0.453 333 S N -1.249 114.379 115.700 -0.119 0.000 2.514 333 S HA 0.130 5.012 4.470 0.687 0.000 0.223 333 S C 0.062 174.608 174.600 -0.090 0.000 1.046 333 S CA -0.207 57.904 58.200 -0.149 0.000 0.914 333 S CB 0.018 63.048 63.200 -0.282 0.000 0.807 333 S HN 0.636 nan 8.310 nan 0.000 0.497 334 H N 2.327 121.358 119.070 -0.066 0.000 2.638 334 H HA 0.511 5.478 4.556 0.686 0.000 0.303 334 H C 0.495 175.898 175.328 0.125 0.000 1.034 334 H CA -0.538 55.366 56.048 -0.240 0.000 1.225 334 H CB 0.506 29.935 29.762 -0.555 0.000 1.394 334 H HN 0.132 nan 8.280 nan 0.000 0.477 335 R N 1.877 122.555 120.500 0.295 0.000 2.424 335 R HA 0.168 4.921 4.340 0.687 0.000 0.166 335 R C 0.777 177.188 176.300 0.186 0.000 1.347 335 R CA -0.543 55.685 56.100 0.213 0.000 1.274 335 R CB -0.397 29.986 30.300 0.139 0.000 1.949 335 R HN 0.358 nan 8.270 nan 0.000 0.537 336 D N 1.136 121.592 120.400 0.093 0.000 2.149 336 D HA -0.127 4.926 4.640 0.687 0.000 0.198 336 D C 1.485 177.811 176.300 0.044 0.000 0.990 336 D CA 1.135 55.147 54.000 0.020 0.000 0.839 336 D CB -0.108 40.693 40.800 0.001 0.000 0.948 336 D HN 0.317 nan 8.370 nan 0.000 0.460 337 N N -0.203 118.564 118.700 0.112 0.000 2.104 337 N HA -0.174 4.978 4.740 0.687 0.000 0.190 337 N C 1.632 177.156 175.510 0.024 0.000 1.024 337 N CA 1.035 54.115 53.050 0.051 0.000 0.853 337 N CB -0.433 38.087 38.487 0.054 0.000 1.008 337 N HN 0.401 nan 8.380 nan 0.000 0.424 338 Y N 0.477 120.837 120.300 0.100 0.000 2.220 338 Y HA -0.038 4.923 4.550 0.685 0.000 0.291 338 Y C 2.252 178.228 175.900 0.128 0.000 1.129 338 Y CA 0.255 58.489 58.100 0.223 0.000 1.161 338 Y CB -0.324 38.376 38.460 0.400 0.000 0.997 338 Y HN -0.027 nan 8.280 nan 0.000 0.522 339 L N 0.606 121.896 121.223 0.113 0.000 2.046 339 L HA -0.246 4.506 4.340 0.687 0.000 0.208 339 L C 1.741 178.492 176.870 -0.199 0.000 1.077 339 L CA 1.787 56.474 54.840 -0.255 0.000 0.747 339 L CB -0.746 40.995 42.059 -0.529 0.000 0.896 339 L HN 0.142 nan 8.230 nan 0.000 0.432 340 N N -0.006 118.609 118.700 -0.141 0.000 2.166 340 N HA -0.115 5.037 4.740 0.687 0.000 0.186 340 N C 1.827 177.225 175.510 -0.186 0.000 1.019 340 N CA 1.457 54.418 53.050 -0.149 0.000 0.856 340 N CB -0.502 37.918 38.487 -0.111 0.000 0.993 340 N HN 0.516 nan 8.380 nan 0.000 0.426 341 A N 0.792 123.489 122.820 -0.204 0.000 1.933 341 A HA -0.069 4.664 4.320 0.687 0.000 0.218 341 A C 2.183 179.524 177.584 -0.404 0.000 1.175 341 A CA 0.884 52.753 52.037 -0.279 0.000 0.628 341 A CB -0.623 18.208 19.000 -0.281 0.000 0.814 341 A HN 0.232 nan 8.150 nan 0.000 0.444 342 L N -0.048 120.877 121.223 -0.498 0.000 2.056 342 L HA -0.106 4.646 4.340 0.687 0.000 0.207 342 L C 2.411 179.094 176.870 -0.312 0.000 1.078 342 L CA 1.777 56.297 54.840 -0.532 0.000 0.749 342 L CB -0.610 41.192 42.059 -0.428 0.000 0.901 342 L HN 0.334 nan 8.230 nan 0.000 0.433 343 R N -0.391 119.959 120.500 -0.249 0.000 2.080 343 R HA -0.223 4.529 4.340 0.687 0.000 0.236 343 R C 2.237 178.404 176.300 -0.222 0.000 1.137 343 R CA 1.796 57.775 56.100 -0.200 0.000 0.943 343 R CB -0.549 29.649 30.300 -0.170 0.000 0.846 343 R HN 0.564 nan 8.270 nan 0.000 0.431 344 E N 0.663 120.720 120.200 -0.238 0.000 2.058 344 E HA -0.207 4.555 4.350 0.687 0.000 0.194 344 E C 1.935 178.321 176.600 -0.357 0.000 0.997 344 E CA 1.340 57.591 56.400 -0.249 0.000 0.801 344 E CB -0.052 29.516 29.700 -0.219 0.000 0.746 344 E HN 0.367 nan 8.360 nan 0.000 0.450 345 A N 0.821 123.383 122.820 -0.430 0.000 1.930 345 A HA -0.166 4.566 4.320 0.687 0.000 0.217 345 A C 2.305 179.414 177.584 -0.790 0.000 1.175 345 A CA 1.860 53.458 52.037 -0.732 0.000 0.627 345 A CB -0.663 18.053 19.000 -0.474 0.000 0.815 345 A HN 0.446 nan 8.150 nan 0.000 0.443 346 S N -0.364 115.084 115.700 -0.421 0.000 2.515 346 S HA -0.066 4.816 4.470 0.687 0.000 0.231 346 S C 1.284 175.735 174.600 -0.249 0.000 0.987 346 S CA 0.999 59.034 58.200 -0.275 0.000 0.936 346 S CB -0.193 62.916 63.200 -0.151 0.000 0.766 346 S HN 0.547 nan 8.310 nan 0.000 0.528 347 E N 1.400 121.429 120.200 -0.284 0.000 2.216 347 E HA 0.119 4.882 4.350 0.687 0.000 0.192 347 E C 1.774 178.239 176.600 -0.224 0.000 0.988 347 E CA 0.682 56.954 56.400 -0.212 0.000 0.834 347 E CB -0.194 29.394 29.700 -0.186 0.000 0.772 347 E HN 0.600 nan 8.360 nan 0.000 0.479 348 L N -1.034 119.955 121.223 -0.391 0.000 2.500 348 L HA 0.171 4.923 4.340 0.687 0.000 0.219 348 L C 0.323 177.113 176.870 -0.132 0.000 1.057 348 L CA 0.066 54.719 54.840 -0.313 0.000 0.854 348 L CB 0.254 42.057 42.059 -0.427 0.000 1.078 348 L HN -0.021 nan 8.230 nan 0.000 0.480 349 F N -3.706 116.225 119.950 -0.030 0.000 2.741 349 F HA 0.639 5.579 4.527 0.688 0.000 0.311 349 F C -3.210 172.652 175.800 0.103 0.000 1.149 349 F CA -3.055 54.972 58.000 0.045 0.000 0.930 349 F CB -0.151 38.856 39.000 0.013 0.000 1.312 349 F HN -0.353 nan 8.300 nan 0.000 0.450 350 P HA 0.400 nan 4.420 nan 0.000 0.276 350 P C -1.000 176.578 177.300 0.463 0.000 1.235 350 P CA -0.266 63.038 63.100 0.338 0.000 0.772 350 P CB 1.462 33.316 31.700 0.257 0.000 0.871 351 V N 4.423 124.541 119.914 0.340 0.000 2.680 351 V HA 0.507 5.039 4.120 0.687 0.000 0.309 351 V C -0.642 175.670 176.094 0.364 0.000 1.052 351 V CA -0.518 62.012 62.300 0.384 0.000 0.908 351 V CB 1.683 33.675 31.823 0.283 0.000 1.001 351 V HN 0.414 nan 8.190 nan 0.000 0.431 352 F N 3.217 123.339 119.950 0.287 0.000 2.529 352 F HA 0.627 5.580 4.527 0.710 0.000 0.320 352 F C -0.174 175.841 175.800 0.359 0.000 1.118 352 F CA -0.657 57.507 58.000 0.272 0.000 0.915 352 F CB 1.996 41.119 39.000 0.204 0.000 1.161 352 F HN 0.239 nan 8.300 nan 0.000 0.445 353 V N 5.265 125.295 119.914 0.193 0.000 2.299 353 V HA 0.059 4.592 4.120 0.687 0.000 0.255 353 V C 0.919 177.308 176.094 0.492 0.000 1.100 353 V CA 0.506 63.041 62.300 0.391 0.000 0.938 353 V CB 0.168 32.193 31.823 0.336 0.000 1.139 353 V HN 0.968 nan 8.190 nan 0.000 0.490 354 T N 0.814 115.729 114.554 0.602 0.000 3.085 354 T HA 0.044 4.806 4.350 0.687 0.000 0.263 354 T C 0.569 175.367 174.700 0.163 0.000 1.127 354 T CA 0.424 62.839 62.100 0.526 0.000 1.103 354 T CB 0.220 69.379 68.868 0.485 0.000 0.921 354 T HN 0.541 nan 8.240 nan 0.000 0.510 355 Q N 0.048 119.726 119.800 -0.204 0.000 2.280 355 Q HA 0.541 5.293 4.340 0.687 0.000 0.259 355 Q C -1.986 173.678 176.000 -0.559 0.000 0.964 355 Q CA -1.064 54.442 55.803 -0.495 0.000 0.844 355 Q CB 1.603 29.682 28.738 -1.097 0.000 1.334 355 Q HN 0.489 nan 8.270 nan 0.000 0.423 356 F N 0.492 120.047 119.950 -0.659 0.000 2.645 356 F HA 0.953 5.890 4.527 0.684 0.000 0.310 356 F C -0.794 174.540 175.800 -0.778 0.000 1.102 356 F CA -0.598 56.710 58.000 -1.154 0.000 0.952 356 F CB 1.258 39.251 39.000 -1.678 0.000 1.326 356 F HN 0.443 nan 8.300 nan 0.000 0.456 357 G N -0.329 107.941 108.800 -0.883 0.000 2.658 357 G HA2 0.479 4.851 3.960 0.687 0.000 0.292 357 G HA3 0.479 4.851 3.960 0.687 0.000 0.292 357 G C -0.314 174.468 174.900 -0.196 0.000 1.320 357 G CA -0.406 44.445 45.100 -0.414 0.000 0.933 357 G HN 1.119 nan 8.290 nan 0.000 0.476 358 T N -2.602 111.838 114.554 -0.189 0.000 3.086 358 T HA 0.218 4.980 4.350 0.687 0.000 0.250 358 T C 0.697 175.235 174.700 -0.270 0.000 1.074 358 T CA 0.557 62.494 62.100 -0.273 0.000 0.988 358 T CB 0.003 68.553 68.868 -0.530 0.000 0.988 358 T HN 0.585 nan 8.240 nan 0.000 0.530 359 E N 2.111 122.216 120.200 -0.157 0.000 2.950 359 E HA 0.367 5.129 4.350 0.687 0.000 0.234 359 E C 0.281 176.813 176.600 -0.114 0.000 0.936 359 E CA -0.504 55.796 56.400 -0.167 0.000 1.114 359 E CB -0.263 29.340 29.700 -0.161 0.000 1.555 359 E HN 0.258 nan 8.360 nan 0.000 0.488 360 T N -2.136 112.307 114.554 -0.186 0.000 2.770 360 T HA 0.117 4.879 4.350 0.687 0.000 0.281 360 T C 1.289 175.745 174.700 -0.407 0.000 0.981 360 T CA 0.009 61.957 62.100 -0.253 0.000 0.955 360 T CB -0.158 68.518 68.868 -0.321 0.000 1.060 360 T HN 0.535 nan 8.240 nan 0.000 0.531 361 Y N -0.762 119.233 120.300 -0.508 0.000 2.574 361 Y HA 0.048 5.009 4.550 0.685 0.000 0.294 361 Y C 2.335 177.757 175.900 -0.797 0.000 1.142 361 Y CA 0.822 58.440 58.100 -0.803 0.000 1.314 361 Y CB -1.571 36.574 38.460 -0.525 0.000 0.991 361 Y HN 0.731 nan 8.280 nan 0.000 0.555 362 T N -3.583 110.427 114.554 -0.907 0.000 3.085 362 T HA 0.306 5.068 4.350 0.687 0.000 0.263 362 T C 1.779 176.249 174.700 -0.384 0.000 1.127 362 T CA 0.577 62.322 62.100 -0.591 0.000 1.103 362 T CB -0.568 67.985 68.868 -0.526 0.000 0.921 362 T HN 0.894 nan 8.240 nan 0.000 0.510 363 G N 0.478 109.034 108.800 -0.407 0.000 2.176 363 G HA2 -0.179 4.193 3.960 0.687 0.000 0.253 363 G HA3 -0.179 4.193 3.960 0.687 0.000 0.253 363 G C -0.278 174.550 174.900 -0.120 0.000 0.979 363 G CA 0.171 45.205 45.100 -0.110 0.000 0.641 363 G HN 0.747 nan 8.290 nan 0.000 0.530 364 D N -1.055 119.227 120.400 -0.197 0.000 2.566 364 D HA 0.725 5.777 4.640 0.687 0.000 0.254 364 D C 0.658 176.855 176.300 -0.171 0.000 1.090 364 D CA 1.261 55.160 54.000 -0.167 0.000 1.034 364 D CB 1.339 42.050 40.800 -0.148 0.000 1.434 364 D HN 1.439 nan 8.370 nan 0.000 0.509 365 G N -0.470 108.252 108.800 -0.129 0.000 2.549 365 G HA2 0.443 4.816 3.960 0.687 0.000 0.404 365 G HA3 0.443 4.816 3.960 0.687 0.000 0.404 365 G C -0.517 174.302 174.900 -0.136 0.000 1.292 365 G CA -0.086 44.937 45.100 -0.128 0.000 0.935 365 G HN 0.841 nan 8.290 nan 0.000 0.512 366 A N 0.109 122.846 122.820 -0.139 0.000 2.462 366 A HA 0.558 5.290 4.320 0.687 0.000 0.243 366 A C 0.698 178.131 177.584 -0.252 0.000 1.076 366 A CA 0.045 51.983 52.037 -0.165 0.000 0.773 366 A CB 0.020 18.941 19.000 -0.132 0.000 1.010 366 A HN 0.793 nan 8.150 nan 0.000 0.493 367 N N 1.499 119.973 118.700 -0.376 0.000 2.530 367 N HA 0.141 5.294 4.740 0.687 0.000 0.273 367 N C -1.025 174.110 175.510 -0.625 0.000 1.173 367 N CA 0.116 52.760 53.050 -0.676 0.000 0.967 367 N CB 1.162 38.862 38.487 -1.311 0.000 1.109 367 N HN 0.639 nan 8.380 nan 0.000 0.453 368 D N 2.072 122.138 120.400 -0.557 0.000 2.458 368 D HA 0.193 5.246 4.640 0.687 0.000 0.258 368 D C 0.313 176.417 176.300 -0.328 0.000 1.134 368 D CA -0.508 53.288 54.000 -0.341 0.000 0.915 368 D CB -0.201 40.507 40.800 -0.154 0.000 1.028 368 D HN 0.359 nan 8.370 nan 0.000 0.508 369 F N 1.003 120.848 119.950 -0.174 0.000 2.325 369 F HA -0.117 4.822 4.527 0.686 0.000 0.299 369 F C 2.387 178.176 175.800 -0.017 0.000 1.090 369 F CA 0.226 58.088 58.000 -0.230 0.000 1.392 369 F CB 0.281 39.150 39.000 -0.218 0.000 1.053 369 F HN 0.318 nan 8.300 nan 0.000 0.521 370 Q N 0.745 120.640 119.800 0.159 0.000 2.046 370 Q HA -0.225 4.528 4.340 0.687 0.000 0.200 370 Q C 2.108 178.182 176.000 0.123 0.000 0.975 370 Q CA 1.771 57.657 55.803 0.138 0.000 0.836 370 Q CB -0.352 28.438 28.738 0.086 0.000 0.896 370 Q HN 0.345 nan 8.270 nan 0.000 0.428 371 M N -0.223 119.435 119.600 0.096 0.000 2.132 371 M HA 0.012 4.904 4.480 0.687 0.000 0.263 371 M C 1.883 178.331 176.300 0.246 0.000 1.065 371 M CA 1.898 57.273 55.300 0.126 0.000 1.122 371 M CB -0.702 31.972 32.600 0.125 0.000 1.365 371 M HN 0.261 nan 8.290 nan 0.000 0.411 372 A N -0.138 122.819 122.820 0.229 0.000 1.908 372 A HA -0.214 4.518 4.320 0.687 0.000 0.218 372 A C 1.896 179.741 177.584 0.434 0.000 1.181 372 A CA 2.260 54.486 52.037 0.316 0.000 0.627 372 A CB -1.200 17.797 19.000 -0.004 0.000 0.818 372 A HN 0.570 nan 8.150 nan 0.000 0.445 373 D N -0.647 119.996 120.400 0.406 0.000 2.178 373 D HA -0.111 4.941 4.640 0.687 0.000 0.201 373 D C 2.180 178.594 176.300 0.191 0.000 0.980 373 D CA 1.014 55.225 54.000 0.351 0.000 0.842 373 D CB -0.302 40.677 40.800 0.298 0.000 0.948 373 D HN 0.495 nan 8.370 nan 0.000 0.472 374 R N -0.580 119.994 120.500 0.123 0.000 2.075 374 R HA -0.119 4.633 4.340 0.687 0.000 0.232 374 R C 2.258 178.519 176.300 -0.064 0.000 1.126 374 R CA 0.864 56.959 56.100 -0.009 0.000 0.963 374 R CB -0.354 29.887 30.300 -0.099 0.000 0.858 374 R HN 0.295 nan 8.270 nan 0.000 0.435 375 Y N 0.686 120.943 120.300 -0.070 0.000 2.145 375 Y HA -0.178 4.786 4.550 0.689 0.000 0.286 375 Y C 2.343 178.180 175.900 -0.105 0.000 1.145 375 Y CA 0.994 58.986 58.100 -0.181 0.000 1.148 375 Y CB -0.131 38.103 38.460 -0.376 0.000 0.981 375 Y HN -0.022 nan 8.280 nan 0.000 0.507 376 I N 0.132 120.781 120.570 0.131 0.000 2.208 376 I HA -0.301 4.281 4.170 0.687 0.000 0.245 376 I C 1.639 177.811 176.117 0.092 0.000 1.097 376 I CA 1.660 63.001 61.300 0.069 0.000 1.363 376 I CB -0.962 37.097 38.000 0.098 0.000 1.051 376 I HN 0.303 nan 8.210 nan 0.000 0.413 377 D N 0.547 120.989 120.400 0.071 0.000 2.117 377 D HA -0.146 4.906 4.640 0.687 0.000 0.198 377 D C 2.155 178.469 176.300 0.023 0.000 0.982 377 D CA 0.785 54.812 54.000 0.046 0.000 0.828 377 D CB -0.325 40.493 40.800 0.030 0.000 0.967 377 D HN 0.204 nan 8.370 nan 0.000 0.464 378 L N 0.472 121.692 121.223 -0.005 0.000 2.042 378 L HA -0.123 4.630 4.340 0.687 0.000 0.210 378 L C 2.181 179.056 176.870 0.009 0.000 1.076 378 L CA 1.617 56.440 54.840 -0.029 0.000 0.749 378 L CB -0.513 41.493 42.059 -0.088 0.000 0.893 378 L HN -0.047 nan 8.230 nan 0.000 0.432 379 M N -0.992 118.640 119.600 0.054 0.000 2.175 379 M HA -0.128 4.764 4.480 0.687 0.000 0.264 379 M C 2.282 178.644 176.300 0.102 0.000 1.063 379 M CA 1.574 56.937 55.300 0.104 0.000 1.119 379 M CB -0.560 32.155 32.600 0.193 0.000 1.377 379 M HN 0.478 nan 8.290 nan 0.000 0.415 380 A N -0.009 122.875 122.820 0.106 0.000 1.898 380 A HA -0.188 4.545 4.320 0.687 0.000 0.216 380 A C 2.040 179.646 177.584 0.036 0.000 1.181 380 A CA 1.706 53.791 52.037 0.080 0.000 0.620 380 A CB -0.709 18.341 19.000 0.083 0.000 0.819 380 A HN 0.540 nan 8.150 nan 0.000 0.442 381 E N -0.597 119.618 120.200 0.024 0.000 2.150 381 E HA -0.158 4.604 4.350 0.687 0.000 0.193 381 E C 1.393 177.991 176.600 -0.004 0.000 0.985 381 E CA 0.682 57.084 56.400 0.004 0.000 0.814 381 E CB 0.029 29.726 29.700 -0.006 0.000 0.752 381 E HN 0.352 nan 8.360 nan 0.000 0.466 382 R N 0.380 120.878 120.500 -0.003 0.000 2.362 382 R HA 0.126 4.879 4.340 0.687 0.000 0.227 382 R C 0.187 176.484 176.300 -0.005 0.000 0.905 382 R CA -0.050 56.043 56.100 -0.012 0.000 1.067 382 R CB 0.202 30.489 30.300 -0.023 0.000 1.078 382 R HN 0.090 nan 8.270 nan 0.000 0.516 383 K N 1.116 121.516 120.400 0.000 0.000 3.077 383 K HA -0.168 4.565 4.320 0.687 0.000 0.264 383 K C -0.450 176.140 176.600 -0.018 0.000 1.008 383 K CA 0.628 56.906 56.287 -0.014 0.000 0.740 383 K CB -1.626 30.856 32.500 -0.030 0.000 1.273 383 K HN 0.252 nan 8.250 nan 0.000 0.477 384 I N 1.144 121.717 120.570 0.005 0.000 2.337 384 I HA 0.091 4.673 4.170 0.687 0.000 0.291 384 I C 1.450 177.513 176.117 -0.089 0.000 1.046 384 I CA -0.083 61.212 61.300 -0.008 0.000 1.324 384 I CB 1.093 39.123 38.000 0.050 0.000 1.409 384 I HN 0.200 nan 8.210 nan 0.000 0.494 385 G N 7.245 115.849 108.800 -0.328 0.000 2.569 385 G HA2 0.301 4.673 3.960 0.687 0.000 0.249 385 G HA3 0.301 4.673 3.960 0.687 0.000 0.249 385 G C -0.984 173.321 174.900 -0.992 0.000 1.216 385 G CA -0.367 44.314 45.100 -0.698 0.000 0.845 385 G HN 0.816 nan 8.290 nan 0.000 0.568 386 W N -0.371 120.546 121.300 -0.638 0.000 3.213 386 W HA 0.584 5.655 4.660 0.684 0.000 0.318 386 W C -1.151 175.494 176.519 0.210 0.000 1.248 386 W CA -1.010 56.198 57.345 -0.229 0.000 1.187 386 W CB 0.939 30.390 29.460 -0.015 0.000 1.403 386 W HN 0.801 nan 8.180 nan 0.000 0.556 387 T N -0.071 114.937 114.554 0.757 0.000 2.881 387 T HA 0.353 5.116 4.350 0.687 0.000 0.291 387 T C -0.785 174.189 174.700 0.457 0.000 0.990 387 T CA -0.819 61.647 62.100 0.610 0.000 0.976 387 T CB 2.623 71.760 68.868 0.448 0.000 0.970 387 T HN 0.482 nan 8.240 nan 0.000 0.438 388 K N 2.639 123.227 120.400 0.315 0.000 2.218 388 K HA 0.158 4.890 4.320 0.687 0.000 0.276 388 K C -0.583 175.971 176.600 -0.076 0.000 1.022 388 K CA -0.838 55.265 56.287 -0.306 0.000 0.946 388 K CB 0.803 33.052 32.500 -0.419 0.000 1.000 388 K HN 0.758 nan 8.250 nan 0.000 0.468 389 W N 6.237 127.293 121.300 -0.407 0.000 2.387 389 W HA 0.078 5.141 4.660 0.673 0.000 0.310 389 W C -0.863 175.540 176.519 -0.193 0.000 1.181 389 W CA -0.193 57.011 57.345 -0.235 0.000 1.333 389 W CB 0.194 29.515 29.460 -0.231 0.000 1.286 389 W HN 0.801 nan 8.180 nan 0.000 0.455 390 N N 3.404 121.881 118.700 -0.372 0.000 2.961 390 N HA 0.140 5.292 4.740 0.687 0.000 0.245 390 N C -1.955 173.397 175.510 -0.263 0.000 1.404 390 N CA -0.830 51.940 53.050 -0.466 0.000 0.880 390 N CB 0.746 38.501 38.487 -1.220 0.000 1.461 390 N HN 0.221 nan 8.380 nan 0.000 0.510 391 Y N 1.197 121.308 120.300 -0.315 0.000 2.736 391 Y HA 0.522 5.485 4.550 0.687 0.000 0.339 391 Y C -0.377 175.434 175.900 -0.147 0.000 1.301 391 Y CA 0.014 57.971 58.100 -0.239 0.000 1.676 391 Y CB -0.553 37.782 38.460 -0.209 0.000 1.725 391 Y HN 0.817 nan 8.280 nan 0.000 0.466 392 S N 0.380 115.913 115.700 -0.278 0.000 2.688 392 S HA 0.319 5.201 4.470 0.687 0.000 0.275 392 S C -0.693 173.824 174.600 -0.138 0.000 1.175 392 S CA -0.622 57.410 58.200 -0.279 0.000 0.818 392 S CB 1.438 64.194 63.200 -0.741 0.000 1.157 392 S HN 0.362 nan 8.310 nan 0.000 0.482 393 D N -0.005 120.330 120.400 -0.107 0.000 2.643 393 D HA 0.231 5.283 4.640 0.687 0.000 0.244 393 D C -0.128 176.164 176.300 -0.013 0.000 1.257 393 D CA -0.246 53.771 54.000 0.029 0.000 0.831 393 D CB -0.470 40.401 40.800 0.119 0.000 1.043 393 D HN 0.485 nan 8.370 nan 0.000 0.488 394 D N 0.157 120.386 120.400 -0.284 0.000 2.390 394 D HA -0.076 4.976 4.640 0.687 0.000 0.236 394 D C 1.183 177.423 176.300 -0.100 0.000 1.189 394 D CA -0.215 53.657 54.000 -0.213 0.000 0.887 394 D CB 0.383 40.829 40.800 -0.590 0.000 1.198 394 D HN 0.194 nan 8.370 nan 0.000 0.444 395 F N 0.871 120.811 119.950 -0.016 0.000 2.407 395 F HA 0.145 5.086 4.527 0.689 0.000 0.299 395 F C 0.967 176.748 175.800 -0.031 0.000 1.097 395 F CA 0.097 58.087 58.000 -0.017 0.000 1.422 395 F CB -0.274 38.717 39.000 -0.014 0.000 1.067 395 F HN -0.031 nan 8.300 nan 0.000 0.539 396 R N 1.381 121.422 120.500 -0.764 0.000 2.643 396 R HA 0.084 4.836 4.340 0.687 0.000 0.270 396 R C 1.812 177.984 176.300 -0.213 0.000 1.061 396 R CA 0.434 56.230 56.100 -0.506 0.000 1.107 396 R CB 0.783 30.748 30.300 -0.559 0.000 0.999 396 R HN 0.395 nan 8.270 nan 0.000 0.460 397 S N 1.021 116.643 115.700 -0.130 0.000 2.419 397 S HA -0.122 4.760 4.470 0.687 0.000 0.233 397 S C 1.899 176.447 174.600 -0.087 0.000 1.016 397 S CA 0.970 59.121 58.200 -0.082 0.000 0.974 397 S CB -0.207 62.947 63.200 -0.075 0.000 0.786 397 S HN 0.826 nan 8.310 nan 0.000 0.492 398 G N 1.415 110.153 108.800 -0.104 0.000 2.448 398 G HA2 0.321 4.694 3.960 0.687 0.000 0.218 398 G HA3 0.321 4.694 3.960 0.687 0.000 0.218 398 G C 0.544 175.350 174.900 -0.157 0.000 1.135 398 G CA 0.265 45.313 45.100 -0.086 0.000 0.784 398 G HN 0.869 nan 8.290 nan 0.000 0.543 399 A N 0.602 123.294 122.820 -0.214 0.000 2.454 399 A HA 0.442 5.175 4.320 0.687 0.000 0.260 399 A C 1.652 179.114 177.584 -0.203 0.000 1.106 399 A CA 0.213 52.087 52.037 -0.271 0.000 0.780 399 A CB 0.811 19.622 19.000 -0.315 0.000 1.044 399 A HN 0.813 nan 8.150 nan 0.000 0.498 400 V N 0.781 120.528 119.914 -0.278 0.000 2.809 400 V HA 0.086 4.618 4.120 0.687 0.000 0.256 400 V C 0.454 176.342 176.094 -0.343 0.000 1.080 400 V CA 0.803 62.926 62.300 -0.296 0.000 1.102 400 V CB -1.233 30.407 31.823 -0.304 0.000 0.705 400 V HN 0.491 nan 8.190 nan 0.000 0.475 401 F N 0.722 120.667 119.950 -0.010 0.000 2.470 401 F HA 0.664 5.601 4.527 0.684 0.000 0.329 401 F C 0.539 176.332 175.800 -0.011 0.000 1.072 401 F CA -1.489 56.514 58.000 0.006 0.000 0.989 401 F CB 0.871 39.860 39.000 -0.018 0.000 1.193 401 F HN -0.067 nan 8.300 nan 0.000 0.481 402 Q N 2.409 122.340 119.800 0.219 0.000 2.352 402 Q HA 0.224 4.976 4.340 0.687 0.000 0.260 402 Q C -2.354 173.708 176.000 0.104 0.000 0.976 402 Q CA -1.843 54.031 55.803 0.119 0.000 0.881 402 Q CB 0.479 29.268 28.738 0.086 0.000 1.235 402 Q HN 0.198 nan 8.270 nan 0.000 0.419 403 P HA -0.090 nan 4.420 nan 0.000 0.261 403 P C 0.675 178.015 177.300 0.067 0.000 1.173 403 P CA 1.376 64.537 63.100 0.102 0.000 0.760 403 P CB 0.275 32.043 31.700 0.113 0.000 0.783 404 G N 2.080 110.923 108.800 0.071 0.000 2.234 404 G HA2 -0.294 4.078 3.960 0.687 0.000 0.235 404 G HA3 -0.294 4.078 3.960 0.687 0.000 0.235 404 G C 1.257 176.146 174.900 -0.018 0.000 0.997 404 G CA 0.507 45.628 45.100 0.035 0.000 0.623 404 G HN 0.453 nan 8.290 nan 0.000 0.514 405 T N 0.264 114.791 114.554 -0.046 0.000 2.746 405 T HA -0.166 4.597 4.350 0.687 0.000 0.267 405 T C 2.450 176.996 174.700 -0.255 0.000 1.039 405 T CA 1.999 63.977 62.100 -0.203 0.000 1.142 405 T CB -0.468 68.261 68.868 -0.231 0.000 0.866 405 T HN 0.638 nan 8.240 nan 0.000 0.444 406 C N 1.585 120.847 119.300 -0.063 0.000 2.457 406 C HA 0.243 5.116 4.460 0.687 0.000 0.278 406 C C 3.211 178.262 174.990 0.101 0.000 1.309 406 C CA 0.023 59.085 59.018 0.074 0.000 1.735 406 C CB -1.419 26.318 27.740 -0.005 0.000 1.992 406 C HN 0.639 nan 8.230 nan 0.000 0.493 407 A N 0.519 123.401 122.820 0.105 0.000 1.969 407 A HA -0.113 4.620 4.320 0.687 0.000 0.218 407 A C 2.195 179.789 177.584 0.017 0.000 1.169 407 A CA 2.013 54.108 52.037 0.097 0.000 0.635 407 A CB -0.528 18.524 19.000 0.088 0.000 0.810 407 A HN 0.550 nan 8.150 nan 0.000 0.445 408 S N -1.580 114.087 115.700 -0.054 0.000 2.527 408 S HA 0.333 5.215 4.470 0.687 0.000 0.222 408 S C 1.362 175.875 174.600 -0.146 0.000 0.985 408 S CA 0.740 58.879 58.200 -0.103 0.000 0.921 408 S CB 0.006 63.119 63.200 -0.145 0.000 0.772 408 S HN 1.628 nan 8.310 nan 0.000 0.529 409 G N 1.094 109.807 108.800 -0.146 0.000 2.160 409 G HA2 0.127 4.499 3.960 0.687 0.000 0.244 409 G HA3 0.127 4.499 3.960 0.687 0.000 0.244 409 G C 0.535 175.142 174.900 -0.488 0.000 1.022 409 G CA -0.036 45.012 45.100 -0.087 0.000 0.741 409 G HN 1.240 nan 8.290 nan 0.000 0.508 410 G N -1.068 107.033 108.800 -1.166 0.000 2.396 410 G HA2 0.353 4.725 3.960 0.687 0.000 0.254 410 G HA3 0.353 4.725 3.960 0.687 0.000 0.254 410 G C -2.169 172.246 174.900 -0.808 0.000 1.248 410 G CA 0.155 44.224 45.100 -1.718 0.000 1.033 410 G HN 0.962 nan 8.290 nan 0.000 0.502 411 P HA 0.300 nan 4.420 nan 0.000 0.273 411 P C -0.336 176.538 177.300 -0.711 0.000 1.250 411 P CA -0.016 62.710 63.100 -0.623 0.000 0.793 411 P CB 0.370 31.945 31.700 -0.209 0.000 1.011 412 W N 0.505 121.833 121.300 0.047 0.000 3.015 412 W HA 0.276 5.352 4.660 0.694 0.000 0.429 412 W C 0.735 177.613 176.519 0.598 0.000 0.976 412 W CA -0.248 57.203 57.345 0.178 0.000 2.086 412 W CB -0.016 29.513 29.460 0.114 0.000 1.125 412 W HN 0.363 nan 8.180 nan 0.000 0.721 413 S N -1.678 114.302 115.700 0.468 0.000 2.752 413 S HA 0.848 5.730 4.470 0.687 0.000 0.284 413 S C 0.570 175.283 174.600 0.188 0.000 1.189 413 S CA -0.239 58.176 58.200 0.358 0.000 0.835 413 S CB 1.113 64.479 63.200 0.277 0.000 1.192 413 S HN 0.680 nan 8.310 nan 0.000 0.506 414 G N 1.833 110.702 108.800 0.114 0.000 2.591 414 G HA2 -0.343 4.029 3.960 0.687 0.000 0.298 414 G HA3 -0.343 4.029 3.960 0.687 0.000 0.298 414 G C 1.121 176.062 174.900 0.069 0.000 1.195 414 G CA 1.662 46.803 45.100 0.067 0.000 0.989 414 G HN 2.228 nan 8.290 nan 0.000 0.551 415 S N -0.392 115.336 115.700 0.047 0.000 2.515 415 S HA 0.147 5.030 4.470 0.687 0.000 0.231 415 S C 2.151 176.785 174.600 0.057 0.000 0.987 415 S CA 1.833 60.057 58.200 0.041 0.000 0.936 415 S CB 0.014 63.225 63.200 0.018 0.000 0.766 415 S HN 1.007 nan 8.310 nan 0.000 0.528 416 S N 1.174 116.922 115.700 0.080 0.000 2.489 416 S HA 0.283 5.165 4.470 0.687 0.000 0.228 416 S C 0.545 175.292 174.600 0.245 0.000 0.995 416 S CA 0.147 58.422 58.200 0.124 0.000 0.934 416 S CB -0.371 62.876 63.200 0.079 0.000 0.771 416 S HN 0.499 nan 8.310 nan 0.000 0.522 417 L N 2.303 123.652 121.223 0.211 0.000 2.305 417 L HA 0.287 5.039 4.340 0.687 0.000 0.281 417 L C 0.518 177.451 176.870 0.106 0.000 1.085 417 L CA -0.453 54.494 54.840 0.177 0.000 0.813 417 L CB 0.679 42.813 42.059 0.126 0.000 1.157 417 L HN -0.010 nan 8.230 nan 0.000 0.436 418 K N 1.371 121.819 120.400 0.080 0.000 2.132 418 K HA 0.212 4.945 4.320 0.687 0.000 0.240 418 K C 1.090 177.743 176.600 0.088 0.000 1.036 418 K CA 0.100 56.428 56.287 0.069 0.000 0.888 418 K CB 0.628 33.153 32.500 0.042 0.000 1.071 418 K HN 0.732 nan 8.250 nan 0.000 0.502 419 A N 0.933 123.825 122.820 0.119 0.000 1.908 419 A HA -0.205 4.528 4.320 0.687 0.000 0.218 419 A C 2.230 179.975 177.584 0.268 0.000 1.181 419 A CA 2.355 54.504 52.037 0.187 0.000 0.627 419 A CB -0.936 18.225 19.000 0.267 0.000 0.818 419 A HN 0.803 nan 8.150 nan 0.000 0.445 420 S N -0.347 115.530 115.700 0.296 0.000 2.382 420 S HA -0.022 4.860 4.470 0.687 0.000 0.228 420 S C 2.019 176.776 174.600 0.261 0.000 1.027 420 S CA 1.436 59.830 58.200 0.323 0.000 0.991 420 S CB -1.203 62.085 63.200 0.147 0.000 0.823 420 S HN 0.713 nan 8.310 nan 0.000 0.469 421 G N 1.245 110.124 108.800 0.132 0.000 2.421 421 G HA2 -0.222 4.150 3.960 0.687 0.000 0.216 421 G HA3 -0.222 4.150 3.960 0.687 0.000 0.216 421 G C 1.538 176.423 174.900 -0.025 0.000 1.171 421 G CA 1.000 46.139 45.100 0.067 0.000 0.775 421 G HN 0.539 nan 8.290 nan 0.000 0.543 422 Q N -0.414 119.386 119.800 -0.000 0.000 2.124 422 Q HA -0.113 4.640 4.340 0.687 0.000 0.202 422 Q C 2.050 178.009 176.000 -0.069 0.000 0.977 422 Q CA 1.535 57.298 55.803 -0.066 0.000 0.850 422 Q CB -0.562 28.159 28.738 -0.029 0.000 0.901 422 Q HN 0.637 nan 8.270 nan 0.000 0.429 423 W N -0.784 120.388 121.300 -0.215 0.000 2.355 423 W HA -0.164 4.906 4.660 0.684 0.000 0.309 423 W C 2.008 178.456 176.519 -0.117 0.000 1.206 423 W CA 1.910 59.094 57.345 -0.267 0.000 1.284 423 W CB -0.563 28.619 29.460 -0.464 0.000 1.145 423 W HN 0.047 nan 8.180 nan 0.000 0.502 424 V N 1.375 121.354 119.914 0.108 0.000 2.379 424 V HA -0.199 4.333 4.120 0.687 0.000 0.245 424 V C 2.609 178.641 176.094 -0.103 0.000 1.044 424 V CA 2.404 64.705 62.300 0.002 0.000 1.036 424 V CB -0.647 31.370 31.823 0.323 0.000 0.664 424 V HN 0.259 nan 8.190 nan 0.000 0.453 425 R N -0.396 119.917 120.500 -0.312 0.000 2.105 425 R HA -0.144 4.608 4.340 0.687 0.000 0.239 425 R C 2.405 178.508 176.300 -0.328 0.000 1.135 425 R CA 2.017 57.764 56.100 -0.588 0.000 0.967 425 R CB -0.316 29.352 30.300 -1.053 0.000 0.861 425 R HN 0.578 nan 8.270 nan 0.000 0.442 426 S N 0.484 116.014 115.700 -0.283 0.000 2.368 426 S HA -0.066 4.816 4.470 0.687 0.000 0.224 426 S C 1.632 176.110 174.600 -0.202 0.000 1.029 426 S CA 0.971 59.035 58.200 -0.226 0.000 0.988 426 S CB -0.013 63.047 63.200 -0.233 0.000 0.838 426 S HN 0.270 nan 8.310 nan 0.000 0.462 427 K N 1.501 121.740 120.400 -0.269 0.000 2.057 427 K HA 0.050 4.782 4.320 0.687 0.000 0.207 427 K C 1.981 178.584 176.600 0.005 0.000 1.049 427 K CA 0.915 57.107 56.287 -0.158 0.000 0.931 427 K CB -0.789 31.585 32.500 -0.211 0.000 0.714 427 K HN 0.370 nan 8.250 nan 0.000 0.440 428 L N 0.926 122.173 121.223 0.040 0.000 2.201 428 L HA -0.140 4.612 4.340 0.687 0.000 0.212 428 L C 2.323 179.211 176.870 0.030 0.000 1.105 428 L CA 1.051 55.931 54.840 0.066 0.000 0.775 428 L CB -0.239 41.906 42.059 0.143 0.000 0.913 428 L HN 0.218 nan 8.230 nan 0.000 0.440 429 Q N -0.818 118.976 119.800 -0.010 0.000 2.424 429 Q HA 0.071 4.823 4.340 0.687 0.000 0.204 429 Q C 0.375 176.371 176.000 -0.005 0.000 0.933 429 Q CA 0.084 55.884 55.803 -0.005 0.000 0.929 429 Q CB 0.490 29.206 28.738 -0.037 0.000 1.037 429 Q HN 0.393 nan 8.270 nan 0.000 0.511 430 S N 0.000 115.691 115.700 -0.015 0.000 2.498 430 S HA 0.000 4.882 4.470 0.687 0.000 0.327 430 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 430 S CB 0.000 63.205 63.200 0.009 0.000 0.593 430 S HN 0.000 nan 8.310 nan 0.000 0.517