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 1q97_1_A DATA FIRST_RESID 144 DATA SEQUENCE YHPAFKGEPY KDARYILVRK LGWGHFSTVW LAKDMVNNTH VAMKIVRGDK DATA SEQUENCE VYTEAAEDEI KLLQRVNDAD NTKEDSMGAN HILKLLDHFN HKGPNGVHVV DATA SEQUENCE MVFEVLGENL LALIKKYEHR GIPLIYVKQI SKQLLLGLDY MHRRCGIIHT DATA SEQUENCE DIKPENVLME IVDXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXSPENL DATA SEQUENCE IQIKIADLGN ACWYDEHYTN SIQTREYRSP EVLLGAPWGC GADIWSTACL DATA SEQUENCE IFELITGDFL FXXXXXXXXX KDDDHIAQII ELLGELPSYL LRNGKYTRTF DATA SEQUENCE FNSXXLLRNI SKLKFWPLED VLTEKYKFSK DEAKEISDFL SPMLQLDPRK DATA SEQUENCE RADAGGLVNH PWLKDTLGME EIRVPDRELY GSGSDIPGWF EEVR 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 144 Y HA 0.000 nan 4.550 nan 0.000 0.201 144 Y C 0.000 175.959 175.900 0.099 0.000 1.272 144 Y CA 0.000 58.178 58.100 0.130 0.000 1.940 144 Y CB 0.000 38.510 38.460 0.082 0.000 1.050 145 H N 7.466 126.306 119.070 -0.383 0.000 2.820 145 H HA 0.303 4.858 4.556 -0.000 0.000 0.278 145 H C -1.765 173.240 175.328 -0.539 0.000 1.142 145 H CA -2.010 53.855 56.048 -0.305 0.000 1.346 145 H CB 0.941 30.657 29.762 -0.077 0.000 1.438 145 H HN 0.484 nan 8.280 nan 0.000 0.473 146 P HA 0.055 nan 4.420 nan 0.000 0.241 146 P C 0.152 177.448 177.300 -0.007 0.000 1.191 146 P CA 0.107 63.047 63.100 -0.267 0.000 0.771 146 P CB 0.434 32.148 31.700 0.023 0.000 0.929 147 A N 1.033 123.832 122.820 -0.036 0.000 2.440 147 A HA 0.481 4.800 4.320 -0.000 0.000 0.251 147 A C -0.172 177.379 177.584 -0.055 0.000 1.089 147 A CA -0.199 51.707 52.037 -0.218 0.000 0.779 147 A CB -0.543 18.194 19.000 -0.438 0.000 1.022 147 A HN 0.248 nan 8.150 nan 0.000 0.492 148 F N 0.080 119.868 119.950 -0.271 0.000 2.601 148 F HA 0.620 5.147 4.527 -0.001 0.000 0.309 148 F C -0.289 175.418 175.800 -0.156 0.000 1.089 148 F CA -1.476 56.474 58.000 -0.084 0.000 0.940 148 F CB 1.355 40.355 39.000 0.001 0.000 1.273 148 F HN 0.589 nan 8.300 nan 0.000 0.450 149 K N 1.636 122.207 120.400 0.285 0.000 2.491 149 K HA 0.380 4.699 4.320 -0.000 0.000 0.279 149 K C 1.080 177.816 176.600 0.227 0.000 1.026 149 K CA 1.580 58.004 56.287 0.227 0.000 1.070 149 K CB -0.156 32.516 32.500 0.286 0.000 0.887 149 K HN 1.355 nan 8.250 nan 0.000 0.481 150 G N 2.814 111.657 108.800 0.071 0.000 2.234 150 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.235 150 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.235 150 G C -0.039 174.865 174.900 0.007 0.000 0.997 150 G CA 0.249 45.409 45.100 0.100 0.000 0.623 150 G HN 0.736 nan 8.290 nan 0.000 0.514 151 E N 2.863 122.854 120.200 -0.349 0.000 2.417 151 E HA 0.321 4.671 4.350 -0.000 0.000 0.261 151 E C -1.941 174.593 176.600 -0.110 0.000 1.000 151 E CA -1.123 54.944 56.400 -0.555 0.000 0.919 151 E CB 0.770 29.659 29.700 -1.351 0.000 0.955 151 E HN 0.298 nan 8.360 nan 0.000 0.455 152 P HA 0.117 nan 4.420 nan 0.000 0.285 152 P C -1.498 175.835 177.300 0.054 0.000 1.259 152 P CA -0.115 63.022 63.100 0.061 0.000 0.794 152 P CB 0.503 32.211 31.700 0.015 0.000 0.940 153 Y N 0.733 121.022 120.300 -0.017 0.000 2.499 153 Y HA 0.331 4.881 4.550 -0.000 0.000 0.347 153 Y C 0.970 176.838 175.900 -0.054 0.000 0.987 153 Y CA -1.045 57.096 58.100 0.067 0.000 1.044 153 Y CB 1.691 40.238 38.460 0.144 0.000 1.245 153 Y HN 0.427 nan 8.280 nan 0.000 0.461 154 K N 3.091 123.427 120.400 -0.107 0.000 4.405 154 K HA -0.286 4.034 4.320 -0.000 0.000 0.287 154 K C -0.954 175.504 176.600 -0.237 0.000 0.905 154 K CA 1.043 57.059 56.287 -0.451 0.000 0.867 154 K CB -1.116 30.712 32.500 -1.121 0.000 1.652 154 K HN 0.913 nan 8.250 nan 0.000 0.435 155 D N -0.595 119.728 120.400 -0.129 0.000 2.800 155 D HA -0.252 4.387 4.640 -0.000 0.000 0.232 155 D C 0.446 176.686 176.300 -0.101 0.000 1.137 155 D CA 1.576 55.514 54.000 -0.104 0.000 0.718 155 D CB -1.584 39.145 40.800 -0.118 0.000 1.084 155 D HN 1.104 nan 8.370 nan 0.000 0.432 156 A N -1.096 121.682 122.820 -0.071 0.000 2.860 156 A HA -0.394 3.926 4.320 -0.000 0.000 0.267 156 A C 1.650 179.165 177.584 -0.116 0.000 1.421 156 A CA 2.257 54.262 52.037 -0.054 0.000 0.831 156 A CB -1.990 16.983 19.000 -0.045 0.000 1.041 156 A HN 0.570 nan 8.150 nan 0.000 0.623 157 R N -1.310 119.061 120.500 -0.216 0.000 2.090 157 R HA 0.073 4.413 4.340 -0.000 0.000 0.228 157 R C 0.157 176.162 176.300 -0.492 0.000 1.110 157 R CA 1.516 57.355 56.100 -0.434 0.000 0.973 157 R CB 0.022 29.898 30.300 -0.707 0.000 0.869 157 R HN 0.657 nan 8.270 nan 0.000 0.440 158 Y N 0.484 120.750 120.300 -0.056 0.000 2.377 158 Y HA 0.437 4.986 4.550 -0.001 0.000 0.339 158 Y C -0.214 175.675 175.900 -0.019 0.000 1.011 158 Y CA -1.295 56.782 58.100 -0.038 0.000 1.093 158 Y CB 1.723 40.171 38.460 -0.020 0.000 1.201 158 Y HN -0.113 nan 8.280 nan 0.000 0.455 159 I N 4.710 125.335 120.570 0.091 0.000 2.418 159 I HA 0.257 4.427 4.170 -0.000 0.000 0.287 159 I C -0.275 175.837 176.117 -0.008 0.000 1.008 159 I CA -0.985 60.335 61.300 0.033 0.000 1.104 159 I CB 1.296 39.306 38.000 0.017 0.000 1.264 159 I HN 0.564 nan 8.210 nan 0.000 0.438 160 L N 5.632 126.794 121.223 -0.102 0.000 2.483 160 L HA 0.180 4.520 4.340 -0.000 0.000 0.276 160 L C 1.051 177.972 176.870 0.085 0.000 1.213 160 L CA 0.045 54.821 54.840 -0.107 0.000 0.843 160 L CB 0.709 42.468 42.059 -0.500 0.000 1.107 160 L HN 0.428 nan 8.230 nan 0.000 0.487 161 V N 1.761 121.821 119.914 0.243 0.000 3.001 161 V HA 0.199 4.319 4.120 -0.000 0.000 0.228 161 V C 0.203 176.490 176.094 0.321 0.000 1.204 161 V CA 0.417 62.862 62.300 0.241 0.000 1.247 161 V CB 0.559 32.507 31.823 0.207 0.000 1.093 161 V HN 1.006 nan 8.190 nan 0.000 0.504 162 R N -0.127 120.556 120.500 0.306 0.000 2.716 162 R HA 0.487 4.827 4.340 -0.000 0.000 0.271 162 R C -1.285 174.831 176.300 -0.306 0.000 1.028 162 R CA -0.894 55.245 56.100 0.064 0.000 0.883 162 R CB 1.400 31.697 30.300 -0.004 0.000 1.250 162 R HN -0.068 nan 8.270 nan 0.000 0.465 163 K N 1.649 121.549 120.400 -0.833 0.000 2.383 163 K HA 0.146 4.466 4.320 -0.000 0.000 0.286 163 K C 0.442 176.772 176.600 -0.449 0.000 1.051 163 K CA -0.078 55.600 56.287 -1.015 0.000 0.974 163 K CB 0.798 32.690 32.500 -1.014 0.000 0.968 163 K HN 0.487 nan 8.250 nan 0.000 0.475 164 L N 1.472 122.503 121.223 -0.320 0.000 2.307 164 L HA 0.103 4.443 4.340 -0.000 0.000 0.211 164 L C 1.101 177.882 176.870 -0.148 0.000 1.099 164 L CA 0.266 55.009 54.840 -0.162 0.000 0.816 164 L CB 0.144 42.157 42.059 -0.077 0.000 0.952 164 L HN 0.821 nan 8.230 nan 0.000 0.455 165 G N -2.647 106.046 108.800 -0.179 0.000 2.466 165 G HA2 0.434 4.394 3.960 -0.000 0.000 0.291 165 G HA3 0.434 4.394 3.960 -0.000 0.000 0.291 165 G C -2.346 172.493 174.900 -0.102 0.000 1.460 165 G CA 0.016 45.045 45.100 -0.118 0.000 0.791 165 G HN 0.016 nan 8.290 nan 0.000 0.505 166 W N -0.729 120.543 121.300 -0.047 0.000 2.936 166 W HA 0.921 5.581 4.660 -0.000 0.000 0.338 166 W C 0.103 176.651 176.519 0.049 0.000 1.121 166 W CA -0.660 56.691 57.345 0.009 0.000 1.209 166 W CB 1.898 31.367 29.460 0.015 0.000 1.420 166 W HN 1.792 nan 8.180 nan 0.000 0.516 167 G N -2.169 106.683 108.800 0.087 0.000 2.921 167 G HA2 0.549 4.509 3.960 -0.000 0.000 0.291 167 G HA3 0.549 4.509 3.960 -0.000 0.000 0.291 167 G C 0.259 175.238 174.900 0.132 0.000 1.370 167 G CA 0.681 45.848 45.100 0.111 0.000 0.847 167 G HN 2.094 nan 8.290 nan 0.000 0.532 168 H N -1.738 117.432 119.070 0.167 0.000 2.539 168 H HA 0.417 4.973 4.556 -0.000 0.000 0.269 168 H C 1.401 176.893 175.328 0.274 0.000 0.980 168 H CA 1.178 57.335 56.048 0.181 0.000 1.152 168 H CB 0.152 30.021 29.762 0.179 0.000 1.407 168 H HN 0.377 nan 8.280 nan 0.000 0.564 169 F N 0.978 120.997 119.950 0.116 0.000 2.602 169 F HA 0.338 4.865 4.527 -0.001 0.000 0.284 169 F C 0.914 176.751 175.800 0.063 0.000 1.111 169 F CA 0.949 59.056 58.000 0.177 0.000 1.405 169 F CB 0.943 40.052 39.000 0.181 0.000 1.121 169 F HN 0.497 nan 8.300 nan 0.000 0.603 170 S N -1.714 114.035 115.700 0.081 0.000 2.714 170 S HA 0.543 5.013 4.470 -0.000 0.000 0.280 170 S C -0.842 173.786 174.600 0.047 0.000 1.200 170 S CA -0.659 57.522 58.200 -0.031 0.000 0.900 170 S CB 1.640 64.836 63.200 -0.007 0.000 1.235 170 S HN -0.082 nan 8.310 nan 0.000 0.512 171 T N 1.021 115.613 114.554 0.063 0.000 2.861 171 T HA 0.664 5.014 4.350 -0.000 0.000 0.287 171 T C -1.130 173.643 174.700 0.122 0.000 1.003 171 T CA -0.525 61.635 62.100 0.100 0.000 0.977 171 T CB 1.560 70.551 68.868 0.205 0.000 0.996 171 T HN 0.690 nan 8.240 nan 0.000 0.448 172 V N 3.189 123.116 119.914 0.023 0.000 2.347 172 V HA 0.445 4.565 4.120 -0.000 0.000 0.280 172 V C -0.971 175.091 176.094 -0.052 0.000 1.021 172 V CA -0.843 61.480 62.300 0.038 0.000 0.847 172 V CB 0.549 32.379 31.823 0.010 0.000 0.990 172 V HN 0.811 nan 8.190 nan 0.000 0.444 173 W N 4.217 125.471 121.300 -0.077 0.000 2.606 173 W HA 0.665 5.325 4.660 -0.000 0.000 0.332 173 W C -0.314 176.164 176.519 -0.069 0.000 1.052 173 W CA -0.792 56.496 57.345 -0.095 0.000 1.223 173 W CB 1.759 31.106 29.460 -0.188 0.000 1.383 173 W HN 0.400 nan 8.180 nan 0.000 0.524 174 L N 3.628 124.973 121.223 0.204 0.000 2.319 174 L HA 0.736 5.075 4.340 -0.000 0.000 0.280 174 L C -0.172 176.817 176.870 0.199 0.000 1.099 174 L CA -0.017 54.924 54.840 0.169 0.000 0.828 174 L CB -0.004 42.138 42.059 0.138 0.000 1.150 174 L HN 0.456 nan 8.230 nan 0.000 0.442 175 A N 5.053 127.959 122.820 0.143 0.000 2.527 175 A HA 0.643 4.963 4.320 -0.000 0.000 0.293 175 A C -1.185 176.429 177.584 0.050 0.000 1.117 175 A CA -0.867 51.222 52.037 0.086 0.000 0.723 175 A CB 1.152 20.158 19.000 0.011 0.000 1.313 175 A HN 0.682 nan 8.150 nan 0.000 0.411 176 K N 1.112 121.505 120.400 -0.011 0.000 2.213 176 K HA 0.266 4.586 4.320 -0.000 0.000 0.270 176 K C -1.274 175.313 176.600 -0.021 0.000 1.002 176 K CA -0.460 55.735 56.287 -0.153 0.000 0.868 176 K CB 0.878 33.258 32.500 -0.200 0.000 1.093 176 K HN 0.664 nan 8.250 nan 0.000 0.454 177 D N 5.891 126.277 120.400 -0.024 0.000 2.393 177 D HA 0.044 4.684 4.640 -0.000 0.000 0.232 177 D C 0.942 177.152 176.300 -0.149 0.000 1.192 177 D CA -0.245 53.717 54.000 -0.063 0.000 0.882 177 D CB 0.777 41.601 40.800 0.041 0.000 1.038 177 D HN 0.555 nan 8.370 nan 0.000 0.499 178 M N 3.045 122.525 119.600 -0.200 0.000 2.632 178 M HA -0.073 4.407 4.480 -0.000 0.000 0.256 178 M C 1.439 177.654 176.300 -0.142 0.000 1.080 178 M CA 0.368 55.577 55.300 -0.151 0.000 1.084 178 M CB -0.279 32.236 32.600 -0.143 0.000 1.439 178 M HN 0.259 nan 8.290 nan 0.000 0.509 179 V N 0.427 120.237 119.914 -0.173 0.000 2.436 179 V HA -0.053 4.067 4.120 -0.000 0.000 0.240 179 V C 1.541 177.587 176.094 -0.079 0.000 1.040 179 V CA 1.117 63.339 62.300 -0.131 0.000 1.052 179 V CB -0.272 31.455 31.823 -0.161 0.000 0.707 179 V HN 0.408 nan 8.190 nan 0.000 0.469 180 N N 1.007 119.668 118.700 -0.065 0.000 2.268 180 N HA 0.050 4.790 4.740 -0.000 0.000 0.204 180 N C 0.447 175.946 175.510 -0.018 0.000 1.124 180 N CA 0.108 53.142 53.050 -0.026 0.000 0.838 180 N CB -0.498 37.989 38.487 -0.000 0.000 0.994 180 N HN 0.536 nan 8.380 nan 0.000 0.489 181 N N 1.213 119.889 118.700 -0.040 0.000 2.689 181 N HA -0.203 4.537 4.740 -0.000 0.000 0.263 181 N C -1.065 174.437 175.510 -0.013 0.000 0.987 181 N CA 1.083 54.111 53.050 -0.037 0.000 0.782 181 N CB -0.871 37.605 38.487 -0.018 0.000 0.903 181 N HN 0.401 nan 8.380 nan 0.000 0.547 182 T N -2.702 111.837 114.554 -0.026 0.000 2.841 182 T HA 0.536 4.886 4.350 -0.000 0.000 0.296 182 T C -0.516 174.163 174.700 -0.034 0.000 1.166 182 T CA -0.910 61.214 62.100 0.039 0.000 1.007 182 T CB 1.203 70.117 68.868 0.077 0.000 1.253 182 T HN 0.208 nan 8.240 nan 0.000 0.511 183 H N -0.747 118.363 119.070 0.067 0.000 2.483 183 H HA 0.776 5.332 4.556 -0.000 0.000 0.338 183 H C 0.271 175.652 175.328 0.089 0.000 1.152 183 H CA -0.164 55.930 56.048 0.078 0.000 1.264 183 H CB 1.601 31.399 29.762 0.060 0.000 1.510 183 H HN 0.784 nan 8.280 nan 0.000 0.530 184 V N -1.420 118.609 119.914 0.192 0.000 3.216 184 V HA 0.870 4.989 4.120 -0.000 0.000 0.302 184 V C -0.818 175.349 176.094 0.121 0.000 1.286 184 V CA -1.273 61.113 62.300 0.142 0.000 1.048 184 V CB 1.740 33.627 31.823 0.106 0.000 1.081 184 V HN 0.944 nan 8.190 nan 0.000 0.442 185 A N 4.103 127.001 122.820 0.131 0.000 2.276 185 A HA 0.854 5.174 4.320 -0.000 0.000 0.316 185 A C -0.209 177.454 177.584 0.132 0.000 1.229 185 A CA -0.653 51.468 52.037 0.140 0.000 0.851 185 A CB 0.706 19.804 19.000 0.163 0.000 1.165 185 A HN 0.869 nan 8.150 nan 0.000 0.513 186 M N 2.748 122.386 119.600 0.064 0.000 2.129 186 M HA 0.296 4.775 4.480 -0.000 0.000 0.348 186 M C -0.170 176.169 176.300 0.064 0.000 1.116 186 M CA -0.143 55.136 55.300 -0.034 0.000 1.022 186 M CB 1.316 33.792 32.600 -0.206 0.000 1.599 186 M HN 0.736 nan 8.290 nan 0.000 0.449 187 K N 4.958 125.429 120.400 0.119 0.000 2.268 187 K HA 0.486 4.806 4.320 -0.000 0.000 0.276 187 K C -1.048 175.578 176.600 0.043 0.000 1.080 187 K CA -0.243 56.147 56.287 0.172 0.000 0.910 187 K CB 0.434 33.166 32.500 0.387 0.000 1.163 187 K HN 0.690 nan 8.250 nan 0.000 0.465 188 I N 5.503 126.084 120.570 0.019 0.000 2.306 188 I HA 0.126 4.296 4.170 -0.000 0.000 0.288 188 I C -0.133 175.949 176.117 -0.057 0.000 1.036 188 I CA -1.050 60.220 61.300 -0.051 0.000 1.221 188 I CB 1.358 39.303 38.000 -0.090 0.000 1.385 188 I HN 0.244 nan 8.210 nan 0.000 0.472 189 V N 6.554 126.417 119.914 -0.085 0.000 2.715 189 V HA 0.129 4.249 4.120 -0.000 0.000 0.299 189 V C 0.999 177.000 176.094 -0.156 0.000 1.054 189 V CA -0.489 61.657 62.300 -0.257 0.000 1.077 189 V CB 0.943 32.561 31.823 -0.340 0.000 0.972 189 V HN 0.752 nan 8.190 nan 0.000 0.484 190 R N 2.635 122.916 120.500 -0.365 0.000 2.583 190 R HA 0.082 4.422 4.340 -0.000 0.000 0.274 190 R C 0.603 176.794 176.300 -0.183 0.000 0.998 190 R CA 0.396 56.308 56.100 -0.313 0.000 1.081 190 R CB 0.198 30.033 30.300 -0.774 0.000 0.940 190 R HN 0.982 nan 8.270 nan 0.000 0.413 191 G N 3.307 112.056 108.800 -0.085 0.000 2.354 191 G HA2 0.161 4.120 3.960 -0.000 0.000 0.266 191 G HA3 0.161 4.120 3.960 -0.000 0.000 0.266 191 G C -0.692 174.092 174.900 -0.193 0.000 1.242 191 G CA 0.013 44.869 45.100 -0.407 0.000 0.923 191 G HN 0.730 nan 8.290 nan 0.000 0.476 192 D N 1.830 122.176 120.400 -0.090 0.000 2.712 192 D HA -0.025 4.615 4.640 -0.000 0.000 0.231 192 D C 0.837 177.185 176.300 0.078 0.000 1.105 192 D CA -0.694 53.328 54.000 0.037 0.000 0.762 192 D CB 1.238 42.147 40.800 0.182 0.000 2.410 192 D HN 0.250 nan 8.370 nan 0.000 0.467 193 K N 1.692 122.124 120.400 0.053 0.000 2.020 193 K HA -0.090 4.230 4.320 -0.000 0.000 0.212 193 K C 1.744 178.377 176.600 0.056 0.000 1.050 193 K CA 2.381 58.693 56.287 0.041 0.000 0.929 193 K CB -0.622 31.894 32.500 0.026 0.000 0.714 193 K HN 0.330 nan 8.250 nan 0.000 0.443 194 V N 0.066 120.016 119.914 0.061 0.000 2.295 194 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 194 V C 2.080 178.171 176.094 -0.005 0.000 1.049 194 V CA 2.017 64.318 62.300 0.002 0.000 1.024 194 V CB -0.740 31.051 31.823 -0.053 0.000 0.648 194 V HN 0.259 nan 8.190 nan 0.000 0.447 195 Y N 0.944 121.269 120.300 0.041 0.000 2.165 195 Y HA -0.245 4.304 4.550 -0.000 0.000 0.286 195 Y C 2.862 178.793 175.900 0.052 0.000 1.155 195 Y CA 2.135 60.270 58.100 0.059 0.000 1.164 195 Y CB -0.955 37.448 38.460 -0.096 0.000 0.978 195 Y HN 0.181 nan 8.280 nan 0.000 0.513 196 T N -0.234 114.411 114.554 0.153 0.000 2.684 196 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 196 T C 1.636 176.395 174.700 0.099 0.000 1.036 196 T CA 1.804 63.963 62.100 0.098 0.000 1.148 196 T CB -0.238 68.662 68.868 0.054 0.000 0.863 196 T HN 0.448 nan 8.240 nan 0.000 0.436 197 E N 1.046 121.288 120.200 0.070 0.000 2.077 197 E HA -0.043 4.307 4.350 -0.000 0.000 0.193 197 E C 2.567 179.189 176.600 0.037 0.000 0.989 197 E CA 0.966 57.390 56.400 0.041 0.000 0.800 197 E CB -0.226 29.479 29.700 0.008 0.000 0.746 197 E HN 0.466 nan 8.360 nan 0.000 0.452 198 A N 1.482 124.331 122.820 0.049 0.000 1.972 198 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 198 A C 2.352 180.022 177.584 0.143 0.000 1.169 198 A CA 1.636 53.689 52.037 0.027 0.000 0.635 198 A CB -0.491 18.541 19.000 0.052 0.000 0.810 198 A HN 0.289 nan 8.150 nan 0.000 0.446 199 A N -0.597 122.401 122.820 0.296 0.000 1.897 199 A HA -0.056 4.264 4.320 -0.000 0.000 0.215 199 A C 1.891 179.574 177.584 0.165 0.000 1.181 199 A CA 1.398 53.632 52.037 0.329 0.000 0.620 199 A CB -0.346 18.834 19.000 0.300 0.000 0.821 199 A HN 0.391 nan 8.150 nan 0.000 0.443 200 E N 0.612 120.884 120.200 0.120 0.000 2.153 200 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 200 E C 1.269 177.923 176.600 0.091 0.000 0.988 200 E CA 1.249 57.702 56.400 0.088 0.000 0.811 200 E CB -0.324 29.425 29.700 0.081 0.000 0.746 200 E HN 0.551 nan 8.360 nan 0.000 0.466 201 D N 0.566 121.022 120.400 0.093 0.000 2.103 201 D HA -0.145 4.495 4.640 -0.000 0.000 0.199 201 D C 1.902 178.294 176.300 0.153 0.000 0.978 201 D CA 1.020 55.106 54.000 0.144 0.000 0.829 201 D CB -0.223 40.611 40.800 0.058 0.000 0.981 201 D HN 0.332 nan 8.370 nan 0.000 0.464 202 E N 0.494 120.749 120.200 0.091 0.000 2.130 202 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 202 E C 2.183 178.826 176.600 0.071 0.000 0.998 202 E CA 0.892 57.329 56.400 0.061 0.000 0.806 202 E CB -0.191 29.546 29.700 0.061 0.000 0.738 202 E HN 0.262 nan 8.360 nan 0.000 0.459 203 I N 0.687 121.292 120.570 0.058 0.000 2.208 203 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 203 I C 2.485 178.614 176.117 0.021 0.000 1.097 203 I CA 1.371 62.655 61.300 -0.027 0.000 1.363 203 I CB -0.240 37.665 38.000 -0.158 0.000 1.051 203 I HN 0.114 nan 8.210 nan 0.000 0.413 204 K N 0.703 121.171 120.400 0.114 0.000 2.026 204 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 204 K C 2.108 178.878 176.600 0.283 0.000 1.048 204 K CA 1.234 57.653 56.287 0.219 0.000 0.929 204 K CB -0.242 32.453 32.500 0.326 0.000 0.713 204 K HN 0.238 nan 8.250 nan 0.000 0.439 205 L N 1.014 122.356 121.223 0.199 0.000 1.990 205 L HA -0.258 4.082 4.340 -0.000 0.000 0.213 205 L C 2.406 179.277 176.870 0.001 0.000 1.072 205 L CA 1.419 56.214 54.840 -0.074 0.000 0.755 205 L CB -0.601 41.308 42.059 -0.249 0.000 0.889 205 L HN 0.185 nan 8.230 nan 0.000 0.432 206 L N -0.945 120.304 121.223 0.043 0.000 2.083 206 L HA -0.247 4.093 4.340 -0.000 0.000 0.209 206 L C 2.719 179.652 176.870 0.104 0.000 1.083 206 L CA 1.235 56.127 54.840 0.086 0.000 0.752 206 L CB -0.540 41.595 42.059 0.126 0.000 0.899 206 L HN 0.370 nan 8.230 nan 0.000 0.433 207 Q N -0.526 119.335 119.800 0.102 0.000 2.119 207 Q HA -0.233 4.107 4.340 -0.000 0.000 0.201 207 Q C 2.277 178.365 176.000 0.147 0.000 0.972 207 Q CA 1.184 57.055 55.803 0.112 0.000 0.847 207 Q CB -0.147 28.651 28.738 0.099 0.000 0.903 207 Q HN 0.252 nan 8.270 nan 0.000 0.433 208 R N 0.900 121.512 120.500 0.187 0.000 2.081 208 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 208 R C 1.933 178.322 176.300 0.148 0.000 1.131 208 R CA 1.327 57.553 56.100 0.210 0.000 0.960 208 R CB -0.832 29.671 30.300 0.339 0.000 0.856 208 R HN 0.085 nan 8.270 nan 0.000 0.436 209 V N 1.636 121.625 119.914 0.125 0.000 2.332 209 V HA -0.274 3.845 4.120 -0.000 0.000 0.248 209 V C 1.751 177.997 176.094 0.254 0.000 1.055 209 V CA 2.236 64.643 62.300 0.178 0.000 1.038 209 V CB -0.635 31.295 31.823 0.179 0.000 0.651 209 V HN 0.411 nan 8.190 nan 0.000 0.450 210 N N -0.068 118.742 118.700 0.183 0.000 2.250 210 N HA -0.102 4.637 4.740 -0.000 0.000 0.181 210 N C 1.468 177.069 175.510 0.151 0.000 1.017 210 N CA 1.220 54.364 53.050 0.158 0.000 0.866 210 N CB -0.335 38.226 38.487 0.123 0.000 0.985 210 N HN 0.455 nan 8.380 nan 0.000 0.429 211 D N 0.525 121.014 120.400 0.147 0.000 2.312 211 D HA 0.031 4.671 4.640 -0.000 0.000 0.211 211 D C 1.272 177.658 176.300 0.143 0.000 0.964 211 D CA 0.361 54.439 54.000 0.129 0.000 0.877 211 D CB 0.056 40.928 40.800 0.120 0.000 0.924 211 D HN 0.221 nan 8.370 nan 0.000 0.515 212 A N 0.139 123.073 122.820 0.190 0.000 2.267 212 A HA 0.001 4.321 4.320 -0.000 0.000 0.213 212 A C 0.723 178.505 177.584 0.329 0.000 1.192 212 A CA -0.157 52.011 52.037 0.219 0.000 0.851 212 A CB 0.227 19.306 19.000 0.131 0.000 0.881 212 A HN -0.092 nan 8.150 nan 0.000 0.494 213 D N 0.634 121.201 120.400 0.279 0.000 2.453 213 D HA 0.192 4.831 4.640 -0.000 0.000 0.223 213 D C 0.333 176.685 176.300 0.086 0.000 1.183 213 D CA 0.021 54.109 54.000 0.145 0.000 0.933 213 D CB 0.170 41.002 40.800 0.053 0.000 1.038 213 D HN 0.278 nan 8.370 nan 0.000 0.513 214 N N 1.149 119.900 118.700 0.084 0.000 2.909 214 N HA -0.011 4.729 4.740 -0.000 0.000 0.243 214 N C 0.578 176.110 175.510 0.036 0.000 1.018 214 N CA 0.254 53.339 53.050 0.059 0.000 1.068 214 N CB -0.478 38.051 38.487 0.070 0.000 1.651 214 N HN 0.475 nan 8.380 nan 0.000 0.509 215 T N 0.161 114.740 114.554 0.043 0.000 2.813 215 T HA 0.231 4.580 4.350 -0.000 0.000 0.297 215 T C 1.043 175.747 174.700 0.006 0.000 1.036 215 T CA -0.143 61.973 62.100 0.027 0.000 1.044 215 T CB 1.371 70.262 68.868 0.038 0.000 0.993 215 T HN 0.005 nan 8.240 nan 0.000 0.535 216 K N 0.164 120.565 120.400 0.002 0.000 2.283 216 K HA -0.084 4.236 4.320 -0.000 0.000 0.202 216 K C 2.253 178.843 176.600 -0.017 0.000 1.048 216 K CA 1.237 57.518 56.287 -0.011 0.000 0.948 216 K CB -0.035 32.462 32.500 -0.005 0.000 0.742 216 K HN 0.839 nan 8.250 nan 0.000 0.458 217 E N 1.316 121.515 120.200 -0.002 0.000 2.072 217 E HA -0.187 4.163 4.350 -0.000 0.000 0.190 217 E C 1.159 177.749 176.600 -0.016 0.000 0.982 217 E CA 1.079 57.482 56.400 0.005 0.000 0.803 217 E CB 0.189 29.905 29.700 0.028 0.000 0.755 217 E HN 0.170 nan 8.360 nan 0.000 0.453 218 D N 0.345 120.737 120.400 -0.015 0.000 2.106 218 D HA -0.194 4.446 4.640 -0.000 0.000 0.191 218 D C 1.990 178.079 176.300 -0.352 0.000 0.997 218 D CA 1.455 55.395 54.000 -0.100 0.000 0.834 218 D CB -0.633 40.176 40.800 0.015 0.000 0.956 218 D HN 0.113 nan 8.370 nan 0.000 0.448 219 S N -0.220 115.355 115.700 -0.209 0.000 2.407 219 S HA -0.192 4.278 4.470 -0.000 0.000 0.235 219 S C 1.932 176.427 174.600 -0.174 0.000 1.036 219 S CA 1.012 59.094 58.200 -0.197 0.000 1.013 219 S CB -0.159 62.980 63.200 -0.100 0.000 0.820 219 S HN 0.105 nan 8.310 nan 0.000 0.476 220 M N 0.475 120.011 119.600 -0.107 0.000 2.202 220 M HA -0.028 4.451 4.480 -0.000 0.000 0.262 220 M C 2.275 178.587 176.300 0.020 0.000 1.063 220 M CA 1.610 56.896 55.300 -0.023 0.000 1.097 220 M CB -1.776 30.829 32.600 0.007 0.000 1.382 220 M HN 0.545 nan 8.290 nan 0.000 0.413 221 G N -1.118 107.624 108.800 -0.097 0.000 2.559 221 G HA2 0.188 4.148 3.960 -0.000 0.000 0.209 221 G HA3 0.188 4.148 3.960 -0.000 0.000 0.209 221 G C 1.634 176.446 174.900 -0.146 0.000 1.151 221 G CA 0.615 45.699 45.100 -0.025 0.000 0.824 221 G HN 0.490 nan 8.290 nan 0.000 0.543 222 A N 1.689 124.157 122.820 -0.587 0.000 1.917 222 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 222 A C 2.096 179.578 177.584 -0.170 0.000 1.182 222 A CA 1.746 53.518 52.037 -0.442 0.000 0.633 222 A CB -0.534 18.131 19.000 -0.558 0.000 0.819 222 A HN 0.315 nan 8.150 nan 0.000 0.448 223 N N -0.540 118.029 118.700 -0.219 0.000 2.585 223 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 223 N C 0.134 175.378 175.510 -0.445 0.000 1.102 223 N CA 0.994 53.867 53.050 -0.296 0.000 0.920 223 N CB -0.345 37.927 38.487 -0.358 0.000 0.963 223 N HN 0.748 nan 8.380 nan 0.000 0.447 224 H N -1.023 118.037 119.070 -0.017 0.000 2.475 224 H HA 0.406 4.962 4.556 -0.001 0.000 0.276 224 H C -0.348 174.997 175.328 0.028 0.000 1.126 224 H CA -0.123 55.928 56.048 0.005 0.000 1.023 224 H CB 0.565 30.328 29.762 0.002 0.000 1.669 224 H HN -0.002 nan 8.280 nan 0.000 0.573 225 I N 1.475 122.098 120.570 0.089 0.000 2.447 225 I HA 0.081 4.251 4.170 -0.000 0.000 0.287 225 I C -0.761 175.403 176.117 0.079 0.000 1.023 225 I CA -1.268 60.096 61.300 0.106 0.000 1.083 225 I CB 2.368 40.465 38.000 0.163 0.000 1.245 225 I HN 0.031 nan 8.210 nan 0.000 0.434 226 L N 7.938 129.194 121.223 0.055 0.000 2.742 226 L HA 0.075 4.415 4.340 -0.000 0.000 0.275 226 L C 0.191 177.159 176.870 0.165 0.000 1.141 226 L CA 0.628 55.501 54.840 0.055 0.000 0.987 226 L CB -0.488 41.523 42.059 -0.080 0.000 1.319 226 L HN 0.435 nan 8.230 nan 0.000 0.478 227 K N 4.519 125.040 120.400 0.201 0.000 2.270 227 K HA 0.213 4.532 4.320 -0.000 0.000 0.276 227 K C -0.492 176.310 176.600 0.338 0.000 1.023 227 K CA -0.811 55.617 56.287 0.234 0.000 0.955 227 K CB 0.991 33.578 32.500 0.145 0.000 0.975 227 K HN 0.476 nan 8.250 nan 0.000 0.471 228 L N 4.534 125.904 121.223 0.246 0.000 2.361 228 L HA 0.039 4.378 4.340 -0.000 0.000 0.278 228 L C 0.454 177.317 176.870 -0.011 0.000 1.113 228 L CA 0.577 55.424 54.840 0.012 0.000 0.849 228 L CB 0.210 42.273 42.059 0.007 0.000 1.155 228 L HN 0.693 nan 8.230 nan 0.000 0.452 229 L N 2.888 124.053 121.223 -0.096 0.000 2.253 229 L HA 0.307 4.646 4.340 -0.000 0.000 0.205 229 L C 0.136 177.027 176.870 0.036 0.000 1.078 229 L CA 0.356 55.198 54.840 0.003 0.000 0.805 229 L CB -0.033 42.038 42.059 0.021 0.000 0.963 229 L HN 0.690 nan 8.230 nan 0.000 0.459 230 D N -1.849 118.548 120.400 -0.005 0.000 2.653 230 D HA 0.288 4.928 4.640 -0.000 0.000 0.258 230 D C -1.451 174.929 176.300 0.133 0.000 1.252 230 D CA -0.426 53.645 54.000 0.118 0.000 0.777 230 D CB 1.327 42.233 40.800 0.178 0.000 1.339 230 D HN 0.090 nan 8.370 nan 0.000 0.422 231 H N -0.581 118.552 119.070 0.105 0.000 3.064 231 H HA 0.682 5.238 4.556 -0.000 0.000 0.352 231 H C -1.470 174.002 175.328 0.239 0.000 1.260 231 H CA -0.817 55.252 56.048 0.035 0.000 1.160 231 H CB 0.654 30.395 29.762 -0.035 0.000 1.879 231 H HN 0.452 nan 8.280 nan 0.000 0.544 232 F N -0.294 119.630 119.950 -0.044 0.000 2.842 232 F HA 0.437 4.963 4.527 -0.001 0.000 0.319 232 F C -1.941 173.906 175.800 0.079 0.000 1.159 232 F CA -1.156 56.815 58.000 -0.049 0.000 0.902 232 F CB 0.929 39.919 39.000 -0.016 0.000 1.311 232 F HN 0.385 nan 8.300 nan 0.000 0.453 233 N N 1.089 119.926 118.700 0.229 0.000 2.426 233 N HA 0.164 4.904 4.740 -0.000 0.000 0.275 233 N C -1.517 174.184 175.510 0.318 0.000 1.019 233 N CA -0.357 52.791 53.050 0.163 0.000 0.941 233 N CB 0.921 39.480 38.487 0.119 0.000 1.123 233 N HN 0.774 nan 8.380 nan 0.000 0.486 234 H N 1.883 121.045 119.070 0.154 0.000 2.476 234 H HA 0.203 4.759 4.556 -0.000 0.000 0.328 234 H C -0.611 174.786 175.328 0.115 0.000 1.073 234 H CA -0.467 55.684 56.048 0.172 0.000 1.229 234 H CB 0.962 30.816 29.762 0.153 0.000 1.432 234 H HN 0.301 nan 8.280 nan 0.000 0.477 235 K N 3.727 123.874 120.400 -0.422 0.000 2.349 235 K HA 0.244 4.563 4.320 -0.000 0.000 0.289 235 K C 0.266 176.566 176.600 -0.500 0.000 1.064 235 K CA -0.234 55.853 56.287 -0.334 0.000 0.947 235 K CB 1.007 33.372 32.500 -0.225 0.000 1.007 235 K HN 0.613 nan 8.250 nan 0.000 0.478 236 G N 2.648 111.379 108.800 -0.115 0.000 2.454 236 G HA2 0.273 4.233 3.960 -0.000 0.000 0.329 236 G HA3 0.273 4.233 3.960 -0.000 0.000 0.329 236 G C -1.624 173.324 174.900 0.079 0.000 1.177 236 G CA -1.426 43.721 45.100 0.079 0.000 0.951 236 G HN 0.327 nan 8.290 nan 0.000 0.485 237 P HA -0.129 nan 4.420 nan 0.000 0.222 237 P C 0.821 178.164 177.300 0.071 0.000 1.147 237 P CA 1.164 64.324 63.100 0.101 0.000 0.790 237 P CB 0.122 31.919 31.700 0.162 0.000 0.780 238 N N -1.407 117.375 118.700 0.135 0.000 2.254 238 N HA 0.281 5.020 4.740 -0.000 0.000 0.190 238 N C 0.836 176.338 175.510 -0.013 0.000 1.107 238 N CA 0.080 53.169 53.050 0.064 0.000 0.869 238 N CB 0.638 39.219 38.487 0.156 0.000 0.983 238 N HN 0.093 nan 8.380 nan 0.000 0.487 239 G N 0.164 108.934 108.800 -0.050 0.000 2.359 239 G HA2 0.117 4.077 3.960 -0.000 0.000 0.293 239 G HA3 0.117 4.077 3.960 -0.000 0.000 0.293 239 G C -1.743 172.994 174.900 -0.272 0.000 1.300 239 G CA -0.803 44.199 45.100 -0.164 0.000 0.888 239 G HN -0.019 nan 8.290 nan 0.000 0.541 240 V N 1.867 121.630 119.914 -0.251 0.000 2.498 240 V HA 0.477 4.597 4.120 -0.000 0.000 0.279 240 V C -0.083 175.830 176.094 -0.302 0.000 1.048 240 V CA -0.394 61.795 62.300 -0.185 0.000 0.967 240 V CB 1.077 32.852 31.823 -0.078 0.000 0.988 240 V HN 0.660 nan 8.190 nan 0.000 0.473 241 H N 2.647 121.732 119.070 0.025 0.000 2.495 241 H HA 0.474 5.029 4.556 -0.000 0.000 0.348 241 H C -0.774 174.549 175.328 -0.008 0.000 1.113 241 H CA -0.643 55.415 56.048 0.016 0.000 1.195 241 H CB 2.290 32.093 29.762 0.069 0.000 1.521 241 H HN 0.390 nan 8.280 nan 0.000 0.509 242 V N 3.889 123.842 119.914 0.065 0.000 2.461 242 V HA 0.115 4.234 4.120 -0.000 0.000 0.275 242 V C 0.243 176.286 176.094 -0.084 0.000 1.047 242 V CA -0.452 61.848 62.300 0.000 0.000 0.955 242 V CB 1.314 33.161 31.823 0.040 0.000 0.988 242 V HN 0.416 nan 8.190 nan 0.000 0.471 243 V N 6.667 126.407 119.914 -0.290 0.000 2.555 243 V HA 0.543 4.663 4.120 -0.000 0.000 0.302 243 V C -0.091 175.779 176.094 -0.373 0.000 1.038 243 V CA -0.541 61.495 62.300 -0.441 0.000 0.887 243 V CB 1.799 33.056 31.823 -0.943 0.000 0.991 243 V HN 0.818 nan 8.190 nan 0.000 0.434 244 M N 4.202 123.670 119.600 -0.220 0.000 2.383 244 M HA 0.606 5.086 4.480 -0.000 0.000 0.325 244 M C -1.171 174.833 176.300 -0.493 0.000 1.092 244 M CA -0.738 54.391 55.300 -0.285 0.000 0.961 244 M CB 2.339 34.868 32.600 -0.118 0.000 1.672 244 M HN 0.360 nan 8.290 nan 0.000 0.438 245 V N 3.942 123.467 119.914 -0.648 0.000 2.384 245 V HA 0.584 4.704 4.120 -0.000 0.000 0.287 245 V C -0.817 174.850 176.094 -0.711 0.000 1.020 245 V CA -0.353 61.626 62.300 -0.534 0.000 0.850 245 V CB 0.953 32.582 31.823 -0.325 0.000 0.987 245 V HN 0.657 nan 8.190 nan 0.000 0.436 246 F N 1.497 121.450 119.950 0.004 0.000 2.679 246 F HA 0.607 5.134 4.527 -0.000 0.000 0.341 246 F C 0.438 176.259 175.800 0.035 0.000 1.095 246 F CA -1.192 56.826 58.000 0.029 0.000 1.004 246 F CB 1.123 40.139 39.000 0.027 0.000 1.388 246 F HN 0.548 nan 8.300 nan 0.000 0.505 247 E N 0.190 120.544 120.200 0.257 0.000 2.283 247 E HA 0.560 4.910 4.350 -0.000 0.000 0.271 247 E C -1.261 175.422 176.600 0.137 0.000 1.031 247 E CA -0.882 55.613 56.400 0.159 0.000 0.868 247 E CB 1.569 31.340 29.700 0.118 0.000 1.094 247 E HN 0.306 nan 8.360 nan 0.000 0.401 248 V N 3.261 123.241 119.914 0.111 0.000 2.637 248 V HA -0.006 4.114 4.120 -0.000 0.000 0.296 248 V C 0.496 176.618 176.094 0.047 0.000 1.046 248 V CA -0.131 62.215 62.300 0.077 0.000 1.066 248 V CB 0.717 32.582 31.823 0.071 0.000 0.968 248 V HN 0.732 nan 8.190 nan 0.000 0.483 249 L N 3.323 124.560 121.223 0.024 0.000 2.966 249 L HA 0.624 4.964 4.340 -0.000 0.000 0.262 249 L C 0.889 177.755 176.870 -0.007 0.000 1.165 249 L CA 1.444 56.289 54.840 0.009 0.000 0.978 249 L CB 0.127 42.189 42.059 0.004 0.000 1.337 249 L HN 1.113 nan 8.230 nan 0.000 0.563 250 G N -0.199 108.593 108.800 -0.013 0.000 2.445 250 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.212 250 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.212 250 G C -0.520 174.361 174.900 -0.030 0.000 1.217 250 G CA -0.359 44.726 45.100 -0.025 0.000 1.002 250 G HN 0.132 nan 8.290 nan 0.000 0.574 251 E N 0.998 121.177 120.200 -0.036 0.000 2.250 251 E HA 0.466 4.816 4.350 -0.000 0.000 0.269 251 E C 0.316 176.894 176.600 -0.036 0.000 1.018 251 E CA -0.306 56.072 56.400 -0.037 0.000 0.873 251 E CB 0.814 30.490 29.700 -0.040 0.000 1.134 251 E HN 0.677 nan 8.360 nan 0.000 0.403 252 N N 0.581 119.260 118.700 -0.034 0.000 2.408 252 N HA 0.026 4.765 4.740 -0.000 0.000 0.260 252 N C 0.344 175.833 175.510 -0.034 0.000 1.242 252 N CA -0.437 52.593 53.050 -0.034 0.000 0.959 252 N CB 0.473 38.941 38.487 -0.032 0.000 1.201 252 N HN 0.272 nan 8.380 nan 0.000 0.511 253 L N -0.201 121.001 121.223 -0.036 0.000 2.353 253 L HA 0.026 4.366 4.340 -0.000 0.000 0.220 253 L C 1.907 178.757 176.870 -0.033 0.000 1.133 253 L CA 0.924 55.742 54.840 -0.036 0.000 0.798 253 L CB -1.012 41.026 42.059 -0.035 0.000 0.922 253 L HN 0.675 nan 8.230 nan 0.000 0.445 254 L N -0.978 120.232 121.223 -0.021 0.000 2.046 254 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 254 L C 2.526 179.379 176.870 -0.028 0.000 1.077 254 L CA 1.383 56.218 54.840 -0.009 0.000 0.747 254 L CB -0.248 41.823 42.059 0.020 0.000 0.896 254 L HN 0.331 nan 8.230 nan 0.000 0.432 255 A N -0.369 122.436 122.820 -0.026 0.000 1.902 255 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 255 A C 2.100 179.662 177.584 -0.037 0.000 1.181 255 A CA 1.638 53.656 52.037 -0.031 0.000 0.623 255 A CB -0.722 18.259 19.000 -0.031 0.000 0.818 255 A HN 0.419 nan 8.150 nan 0.000 0.443 256 L N -0.000 121.204 121.223 -0.031 0.000 2.046 256 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 256 L C 2.214 179.098 176.870 0.023 0.000 1.077 256 L CA 1.609 56.451 54.840 0.003 0.000 0.747 256 L CB -0.399 41.644 42.059 -0.028 0.000 0.896 256 L HN 0.444 nan 8.230 nan 0.000 0.432 257 I N -0.558 119.971 120.570 -0.067 0.000 2.127 257 I HA -0.353 3.817 4.170 -0.000 0.000 0.241 257 I C 2.404 178.337 176.117 -0.306 0.000 1.075 257 I CA 1.609 62.806 61.300 -0.172 0.000 1.334 257 I CB -0.358 37.514 38.000 -0.212 0.000 1.040 257 I HN 0.253 nan 8.210 nan 0.000 0.405 258 K N 0.630 120.860 120.400 -0.283 0.000 2.148 258 K HA -0.221 4.098 4.320 -0.000 0.000 0.204 258 K C 2.111 178.652 176.600 -0.098 0.000 1.050 258 K CA 1.097 57.241 56.287 -0.239 0.000 0.942 258 K CB -0.178 32.298 32.500 -0.041 0.000 0.724 258 K HN 0.215 nan 8.250 nan 0.000 0.446 259 K N 0.540 120.902 120.400 -0.064 0.000 2.113 259 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 259 K C 0.625 177.102 176.600 -0.205 0.000 1.047 259 K CA 1.445 57.663 56.287 -0.116 0.000 0.928 259 K CB -0.026 32.403 32.500 -0.119 0.000 0.716 259 K HN 0.129 nan 8.250 nan 0.000 0.446 260 Y N 1.546 121.793 120.300 -0.089 0.000 2.718 260 Y HA 0.130 4.680 4.550 -0.000 0.000 0.322 260 Y C -0.546 175.328 175.900 -0.043 0.000 1.122 260 Y CA -0.257 57.810 58.100 -0.055 0.000 1.348 260 Y CB 0.020 38.452 38.460 -0.047 0.000 1.174 260 Y HN 0.142 nan 8.280 nan 0.000 0.523 261 E N -0.750 119.476 120.200 0.043 0.000 2.238 261 E HA -0.322 4.027 4.350 -0.000 0.000 0.219 261 E C -0.344 176.368 176.600 0.186 0.000 1.275 261 E CA 1.079 57.544 56.400 0.107 0.000 0.714 261 E CB -2.086 27.659 29.700 0.076 0.000 1.154 261 E HN 0.664 nan 8.360 nan 0.000 0.363 262 H N -2.689 116.409 119.070 0.046 0.000 2.731 262 H HA -0.268 4.288 4.556 -0.001 0.000 0.305 262 H C 1.022 176.363 175.328 0.023 0.000 1.132 262 H CA 1.541 57.598 56.048 0.015 0.000 1.148 262 H CB -0.827 28.931 29.762 -0.007 0.000 1.379 262 H HN 0.429 nan 8.280 nan 0.000 0.398 263 R N 0.153 120.721 120.500 0.112 0.000 2.334 263 R HA 0.340 4.679 4.340 -0.000 0.000 0.212 263 R C 0.782 177.102 176.300 0.033 0.000 0.897 263 R CA 0.513 56.666 56.100 0.088 0.000 1.056 263 R CB 1.071 31.426 30.300 0.092 0.000 1.046 263 R HN 0.373 nan 8.270 nan 0.000 0.513 264 G N 1.723 110.519 108.800 -0.008 0.000 3.226 264 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.685 264 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.685 264 G C -0.642 174.161 174.900 -0.162 0.000 1.207 264 G CA -1.063 43.982 45.100 -0.092 0.000 0.877 264 G HN 0.046 nan 8.290 nan 0.000 0.585 265 I N 3.279 123.695 120.570 -0.256 0.000 2.519 265 I HA 0.248 4.417 4.170 -0.000 0.000 0.287 265 I C -1.537 174.391 176.117 -0.315 0.000 1.047 265 I CA -1.953 59.052 61.300 -0.492 0.000 1.381 265 I CB 1.305 39.104 38.000 -0.336 0.000 1.417 265 I HN 0.234 nan 8.210 nan 0.000 0.540 266 P HA -0.016 nan 4.420 nan 0.000 0.262 266 P C 0.728 177.922 177.300 -0.177 0.000 1.182 266 P CA 0.180 63.150 63.100 -0.216 0.000 0.761 266 P CB 0.428 31.968 31.700 -0.267 0.000 0.795 267 L N 3.589 124.736 121.223 -0.126 0.000 2.187 267 L HA -0.180 4.160 4.340 -0.000 0.000 0.213 267 L C 2.105 178.825 176.870 -0.250 0.000 1.100 267 L CA 1.358 56.133 54.840 -0.108 0.000 0.765 267 L CB -0.807 41.240 42.059 -0.019 0.000 0.904 267 L HN 0.497 nan 8.230 nan 0.000 0.437 268 I N -3.928 116.437 120.570 -0.341 0.000 2.567 268 I HA -0.290 3.880 4.170 -0.000 0.000 0.257 268 I C 2.086 178.000 176.117 -0.340 0.000 1.184 268 I CA 1.608 62.669 61.300 -0.399 0.000 1.451 268 I CB -0.598 37.112 38.000 -0.485 0.000 1.089 268 I HN 0.127 nan 8.210 nan 0.000 0.441 269 Y N 0.715 120.928 120.300 -0.144 0.000 2.389 269 Y HA 0.069 4.618 4.550 -0.001 0.000 0.292 269 Y C 2.680 178.502 175.900 -0.129 0.000 1.117 269 Y CA 0.329 58.353 58.100 -0.126 0.000 1.195 269 Y CB -0.085 38.298 38.460 -0.128 0.000 1.076 269 Y HN -0.091 nan 8.280 nan 0.000 0.548 270 V N 0.868 120.787 119.914 0.008 0.000 2.287 270 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 270 V C 2.028 178.077 176.094 -0.076 0.000 1.053 270 V CA 1.938 64.241 62.300 0.005 0.000 1.027 270 V CB -0.558 31.307 31.823 0.070 0.000 0.646 270 V HN 0.357 nan 8.190 nan 0.000 0.447 271 K N -0.417 119.807 120.400 -0.293 0.000 2.097 271 K HA -0.228 4.091 4.320 -0.000 0.000 0.206 271 K C 2.310 178.760 176.600 -0.251 0.000 1.049 271 K CA 1.614 57.611 56.287 -0.484 0.000 0.933 271 K CB -0.211 31.863 32.500 -0.709 0.000 0.717 271 K HN 0.550 nan 8.250 nan 0.000 0.442 272 Q N 0.557 120.261 119.800 -0.159 0.000 2.046 272 Q HA -0.108 4.232 4.340 -0.000 0.000 0.200 272 Q C 2.202 178.155 176.000 -0.078 0.000 0.975 272 Q CA 1.260 57.005 55.803 -0.098 0.000 0.836 272 Q CB -0.099 28.621 28.738 -0.029 0.000 0.896 272 Q HN 0.309 nan 8.270 nan 0.000 0.428 273 I N 0.294 120.841 120.570 -0.038 0.000 2.142 273 I HA -0.304 3.866 4.170 -0.000 0.000 0.240 273 I C 2.339 178.444 176.117 -0.020 0.000 1.078 273 I CA 1.006 62.291 61.300 -0.026 0.000 1.343 273 I CB -0.280 37.721 38.000 0.002 0.000 1.046 273 I HN 0.105 nan 8.210 nan 0.000 0.405 274 S N 0.422 116.139 115.700 0.028 0.000 2.359 274 S HA -0.279 4.191 4.470 -0.000 0.000 0.223 274 S C 2.020 176.665 174.600 0.075 0.000 1.039 274 S CA 1.671 59.941 58.200 0.117 0.000 1.042 274 S CB -0.326 63.036 63.200 0.272 0.000 0.915 274 S HN 0.345 nan 8.310 nan 0.000 0.439 275 K N 0.816 121.208 120.400 -0.013 0.000 2.097 275 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 275 K C 2.340 178.871 176.600 -0.115 0.000 1.050 275 K CA 1.126 57.388 56.287 -0.041 0.000 0.938 275 K CB -0.085 32.357 32.500 -0.096 0.000 0.718 275 K HN 0.378 nan 8.250 nan 0.000 0.442 276 Q N 0.388 120.052 119.800 -0.226 0.000 2.119 276 Q HA -0.108 4.232 4.340 -0.000 0.000 0.201 276 Q C 2.167 177.987 176.000 -0.301 0.000 0.972 276 Q CA 0.996 56.485 55.803 -0.523 0.000 0.847 276 Q CB 0.006 28.290 28.738 -0.756 0.000 0.903 276 Q HN 0.340 nan 8.270 nan 0.000 0.433 277 L N 0.479 121.625 121.223 -0.127 0.000 2.017 277 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 277 L C 2.114 178.981 176.870 -0.006 0.000 1.073 277 L CA 1.090 55.906 54.840 -0.040 0.000 0.745 277 L CB -0.119 41.936 42.059 -0.006 0.000 0.894 277 L HN 0.287 nan 8.230 nan 0.000 0.432 278 L N -0.795 120.441 121.223 0.021 0.000 2.083 278 L HA -0.265 4.075 4.340 -0.000 0.000 0.209 278 L C 2.480 179.377 176.870 0.045 0.000 1.083 278 L CA 1.078 55.953 54.840 0.058 0.000 0.752 278 L CB -0.452 41.674 42.059 0.111 0.000 0.899 278 L HN 0.292 nan 8.230 nan 0.000 0.433 279 L N -0.451 120.783 121.223 0.018 0.000 2.046 279 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 279 L C 2.659 179.584 176.870 0.093 0.000 1.077 279 L CA 1.443 56.310 54.840 0.046 0.000 0.747 279 L CB -1.025 41.046 42.059 0.019 0.000 0.896 279 L HN 0.318 nan 8.230 nan 0.000 0.432 280 G N -0.160 108.691 108.800 0.085 0.000 2.421 280 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.216 280 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.216 280 G C 1.607 176.558 174.900 0.086 0.000 1.171 280 G CA 0.501 45.684 45.100 0.138 0.000 0.775 280 G HN 0.222 nan 8.290 nan 0.000 0.543 281 L N 0.470 121.682 121.223 -0.018 0.000 2.046 281 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 281 L C 2.557 179.258 176.870 -0.282 0.000 1.077 281 L CA 1.539 56.245 54.840 -0.222 0.000 0.747 281 L CB -0.414 41.545 42.059 -0.167 0.000 0.896 281 L HN 0.254 nan 8.230 nan 0.000 0.432 282 D N -0.602 119.781 120.400 -0.028 0.000 2.117 282 D HA -0.298 4.341 4.640 -0.000 0.000 0.197 282 D C 2.103 178.465 176.300 0.103 0.000 0.987 282 D CA 1.301 55.341 54.000 0.068 0.000 0.829 282 D CB -0.109 40.751 40.800 0.101 0.000 0.961 282 D HN 0.311 nan 8.370 nan 0.000 0.460 283 Y N 0.582 120.882 120.300 -0.001 0.000 2.181 283 Y HA -0.111 4.439 4.550 -0.000 0.000 0.288 283 Y C 2.195 178.109 175.900 0.023 0.000 1.146 283 Y CA 1.607 59.721 58.100 0.023 0.000 1.164 283 Y CB -0.440 38.040 38.460 0.032 0.000 0.982 283 Y HN 0.002 nan 8.280 nan 0.000 0.515 284 M N -0.840 118.684 119.600 -0.127 0.000 2.065 284 M HA -0.273 4.207 4.480 -0.000 0.000 0.259 284 M C 2.203 178.472 176.300 -0.052 0.000 1.071 284 M CA 1.958 57.144 55.300 -0.189 0.000 1.109 284 M CB -0.691 31.835 32.600 -0.122 0.000 1.313 284 M HN 0.310 nan 8.290 nan 0.000 0.408 285 H N -0.044 119.047 119.070 0.034 0.000 2.293 285 H HA -0.055 4.501 4.556 -0.000 0.000 0.300 285 H C 2.211 177.551 175.328 0.019 0.000 1.082 285 H CA 1.571 57.668 56.048 0.082 0.000 1.308 285 H CB -0.547 29.350 29.762 0.226 0.000 1.375 285 H HN 0.350 nan 8.280 nan 0.000 0.495 286 R N -0.151 120.432 120.500 0.138 0.000 2.080 286 R HA 0.039 4.379 4.340 -0.000 0.000 0.222 286 R C 2.367 178.652 176.300 -0.024 0.000 1.107 286 R CA 0.728 56.855 56.100 0.046 0.000 0.980 286 R CB 0.160 30.498 30.300 0.062 0.000 0.879 286 R HN 0.038 nan 8.270 nan 0.000 0.439 287 R N -0.763 119.695 120.500 -0.070 0.000 2.189 287 R HA 0.108 4.448 4.340 -0.000 0.000 0.203 287 R C 1.558 177.753 176.300 -0.174 0.000 1.012 287 R CA 0.812 56.850 56.100 -0.104 0.000 1.015 287 R CB 0.180 30.451 30.300 -0.048 0.000 0.938 287 R HN 0.181 nan 8.270 nan 0.000 0.472 288 C N -1.853 117.298 119.300 -0.248 0.000 2.700 288 C HA 0.433 4.893 4.460 -0.000 0.000 0.297 288 C C 1.248 176.282 174.990 0.073 0.000 1.293 288 C CA 0.194 59.135 59.018 -0.129 0.000 1.756 288 C CB -0.001 27.584 27.740 -0.257 0.000 2.210 288 C HN 0.649 nan 8.230 nan 0.000 0.553 289 G N 1.477 110.303 108.800 0.045 0.000 2.225 289 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.264 289 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.264 289 G C -0.322 174.767 174.900 0.316 0.000 1.060 289 G CA 0.062 45.256 45.100 0.157 0.000 0.833 289 G HN 0.561 nan 8.290 nan 0.000 0.498 290 I N 0.042 120.684 120.570 0.120 0.000 2.509 290 I HA 0.544 4.714 4.170 -0.000 0.000 0.293 290 I C 0.339 176.524 176.117 0.113 0.000 1.020 290 I CA -1.230 60.052 61.300 -0.029 0.000 1.088 290 I CB 1.903 39.764 38.000 -0.232 0.000 1.267 290 I HN -0.017 nan 8.210 nan 0.000 0.430 291 I N 4.625 125.224 120.570 0.049 0.000 2.404 291 I HA 0.220 4.389 4.170 -0.000 0.000 0.293 291 I C 1.088 177.252 176.117 0.078 0.000 0.992 291 I CA -0.595 60.788 61.300 0.139 0.000 1.149 291 I CB 1.635 39.685 38.000 0.085 0.000 1.315 291 I HN 0.681 nan 8.210 nan 0.000 0.446 292 H N 4.835 123.938 119.070 0.054 0.000 2.363 292 H HA -0.138 4.418 4.556 -0.000 0.000 0.301 292 H C 1.587 176.891 175.328 -0.040 0.000 1.074 292 H CA 2.424 58.465 56.048 -0.011 0.000 1.354 292 H CB 0.584 30.345 29.762 -0.002 0.000 1.397 292 H HN 0.944 nan 8.280 nan 0.000 0.516 293 T N -2.007 112.643 114.554 0.159 0.000 7.578 293 T HA -0.270 4.080 4.350 -0.000 0.000 0.299 293 T C 0.200 174.931 174.700 0.052 0.000 2.097 293 T CA 1.802 63.902 62.100 0.000 0.000 3.248 293 T CB -2.015 66.792 68.868 -0.102 0.000 2.014 293 T HN 0.490 nan 8.240 nan 0.000 1.198 294 D N 0.134 120.703 120.400 0.282 0.000 3.256 294 D HA 0.364 5.003 4.640 -0.000 0.000 0.332 294 D C -0.229 176.035 176.300 -0.060 0.000 1.327 294 D CA -0.643 53.440 54.000 0.137 0.000 0.735 294 D CB -0.118 40.761 40.800 0.131 0.000 1.280 294 D HN 0.533 nan 8.370 nan 0.000 0.572 295 I N 2.413 122.855 120.570 -0.214 0.000 2.533 295 I HA 0.227 4.397 4.170 -0.000 0.000 0.284 295 I C 0.638 176.528 176.117 -0.380 0.000 1.109 295 I CA 0.423 61.505 61.300 -0.363 0.000 1.412 295 I CB 0.103 37.967 38.000 -0.226 0.000 1.396 295 I HN 0.296 nan 8.210 nan 0.000 0.543 296 K N 6.735 126.872 120.400 -0.438 0.000 2.685 296 K HA 0.401 4.720 4.320 -0.000 0.000 0.290 296 K C -2.817 173.593 176.600 -0.317 0.000 1.018 296 K CA -1.116 54.760 56.287 -0.685 0.000 0.860 296 K CB 1.362 33.333 32.500 -0.883 0.000 1.498 296 K HN -0.005 nan 8.250 nan 0.000 0.390 297 P HA -0.232 nan 4.420 nan 0.000 0.216 297 P C 0.539 177.796 177.300 -0.071 0.000 1.153 297 P CA 1.636 64.687 63.100 -0.081 0.000 0.858 297 P CB 0.129 31.824 31.700 -0.010 0.000 0.789 298 E N -0.141 120.022 120.200 -0.061 0.000 2.171 298 E HA -0.150 4.200 4.350 -0.000 0.000 0.197 298 E C 1.434 178.005 176.600 -0.048 0.000 0.997 298 E CA 1.023 57.400 56.400 -0.037 0.000 0.810 298 E CB -0.959 28.732 29.700 -0.015 0.000 0.738 298 E HN 0.315 nan 8.360 nan 0.000 0.467 299 N N -0.021 118.635 118.700 -0.074 0.000 2.314 299 N HA 0.044 4.784 4.740 -0.000 0.000 0.200 299 N C -0.965 174.505 175.510 -0.067 0.000 1.135 299 N CA 0.142 53.159 53.050 -0.054 0.000 0.835 299 N CB 0.957 39.425 38.487 -0.032 0.000 0.989 299 N HN -0.065 nan 8.380 nan 0.000 0.478 300 V N 2.038 121.911 119.914 -0.070 0.000 2.376 300 V HA 0.364 4.483 4.120 -0.000 0.000 0.287 300 V C 0.111 176.182 176.094 -0.038 0.000 1.015 300 V CA -0.724 61.544 62.300 -0.054 0.000 0.834 300 V CB 1.972 33.759 31.823 -0.060 0.000 1.001 300 V HN 0.002 nan 8.190 nan 0.000 0.428 301 L N 5.289 126.494 121.223 -0.029 0.000 2.375 301 L HA 0.671 5.011 4.340 -0.000 0.000 0.271 301 L C -0.054 176.809 176.870 -0.012 0.000 1.107 301 L CA -0.145 54.680 54.840 -0.026 0.000 0.806 301 L CB 1.454 43.495 42.059 -0.031 0.000 1.146 301 L HN 0.622 nan 8.230 nan 0.000 0.447 302 M N 3.157 122.745 119.600 -0.019 0.000 2.484 302 M HA 0.482 4.962 4.480 -0.000 0.000 0.289 302 M C -1.939 174.347 176.300 -0.023 0.000 1.206 302 M CA -0.355 54.935 55.300 -0.018 0.000 0.892 302 M CB 2.842 35.421 32.600 -0.035 0.000 1.712 302 M HN 0.770 nan 8.290 nan 0.000 0.462 303 E N 3.243 123.433 120.200 -0.017 0.000 2.335 303 E HA 0.488 4.837 4.350 -0.000 0.000 0.280 303 E C -1.683 174.906 176.600 -0.019 0.000 0.918 303 E CA -0.918 55.470 56.400 -0.020 0.000 0.765 303 E CB 1.903 31.598 29.700 -0.009 0.000 1.218 303 E HN 0.544 nan 8.360 nan 0.000 0.425 304 I N 2.723 123.277 120.570 -0.028 0.000 2.529 304 I HA 0.021 4.190 4.170 -0.000 0.000 0.284 304 I C 0.800 176.915 176.117 -0.004 0.000 1.082 304 I CA 0.001 61.289 61.300 -0.021 0.000 1.406 304 I CB 1.433 39.415 38.000 -0.030 0.000 1.405 304 I HN 0.671 nan 8.210 nan 0.000 0.548 305 V N 3.768 123.686 119.914 0.007 0.000 3.151 305 V HA 0.249 4.369 4.120 -0.000 0.000 0.241 305 V C 0.099 176.199 176.094 0.011 0.000 1.173 305 V CA 0.988 63.293 62.300 0.009 0.000 1.154 305 V CB 0.585 32.416 31.823 0.014 0.000 0.898 305 V HN 0.895 nan 8.190 nan 0.000 0.473 540 P HA 0.020 nan 4.420 nan 0.000 0.220 540 P C 0.582 177.891 177.300 0.016 0.000 1.144 540 P CA 1.208 64.319 63.100 0.017 0.000 0.800 540 P CB -0.007 31.699 31.700 0.009 0.000 0.772 541 E N -1.888 118.324 120.200 0.020 0.000 2.501 541 E HA 0.111 4.461 4.350 -0.000 0.000 0.201 541 E C 0.071 176.687 176.600 0.026 0.000 1.016 541 E CA -0.164 56.243 56.400 0.012 0.000 0.920 541 E CB -0.491 29.211 29.700 0.004 0.000 1.023 541 E HN 0.170 nan 8.360 nan 0.000 0.474 542 N N 0.817 119.558 118.700 0.068 0.000 2.725 542 N HA -0.201 4.539 4.740 -0.000 0.000 0.249 542 N C -0.525 175.082 175.510 0.163 0.000 1.103 542 N CA 0.553 53.698 53.050 0.159 0.000 0.707 542 N CB -1.602 36.937 38.487 0.087 0.000 1.043 542 N HN 0.244 nan 8.380 nan 0.000 0.553 543 L N 1.283 122.561 121.223 0.092 0.000 2.276 543 L HA 0.558 4.898 4.340 -0.000 0.000 0.286 543 L C 1.029 177.939 176.870 0.065 0.000 1.061 543 L CA -0.556 54.326 54.840 0.069 0.000 0.807 543 L CB 0.921 43.001 42.059 0.035 0.000 1.177 543 L HN 0.137 nan 8.230 nan 0.000 0.429 544 I N 0.592 121.203 120.570 0.067 0.000 2.892 544 I HA 0.623 4.793 4.170 -0.000 0.000 0.306 544 I C -1.081 175.065 176.117 0.049 0.000 1.078 544 I CA -0.800 60.522 61.300 0.036 0.000 1.032 544 I CB 2.224 40.225 38.000 0.002 0.000 1.229 544 I HN 0.635 nan 8.210 nan 0.000 0.435 545 Q N 3.892 123.721 119.800 0.048 0.000 2.356 545 Q HA 0.668 5.008 4.340 -0.000 0.000 0.270 545 Q C -1.665 174.388 176.000 0.088 0.000 1.058 545 Q CA -0.802 55.059 55.803 0.098 0.000 0.802 545 Q CB 2.850 31.634 28.738 0.077 0.000 1.303 545 Q HN 0.771 nan 8.270 nan 0.000 0.444 546 I N -0.647 120.016 120.570 0.154 0.000 2.957 546 I HA 0.667 4.837 4.170 -0.000 0.000 0.310 546 I C -1.470 174.749 176.117 0.169 0.000 1.063 546 I CA -0.636 60.727 61.300 0.106 0.000 1.033 546 I CB 2.207 40.234 38.000 0.046 0.000 1.230 546 I HN 0.508 nan 8.210 nan 0.000 0.447 547 K N 3.666 124.117 120.400 0.085 0.000 2.513 547 K HA 0.568 4.888 4.320 -0.000 0.000 0.251 547 K C -1.428 175.196 176.600 0.040 0.000 0.939 547 K CA -0.583 55.751 56.287 0.077 0.000 0.793 547 K CB 2.413 34.934 32.500 0.035 0.000 1.241 547 K HN 0.588 nan 8.250 nan 0.000 0.431 548 I N 2.951 123.555 120.570 0.057 0.000 2.517 548 I HA 0.137 4.307 4.170 -0.000 0.000 0.285 548 I C 0.467 176.609 176.117 0.041 0.000 1.106 548 I CA 0.126 61.449 61.300 0.037 0.000 1.402 548 I CB 0.794 38.832 38.000 0.063 0.000 1.399 548 I HN 0.663 nan 8.210 nan 0.000 0.535 549 A N 4.606 127.438 122.820 0.020 0.000 2.373 549 A HA 0.508 4.828 4.320 -0.000 0.000 0.291 549 A C -0.102 177.494 177.584 0.021 0.000 1.171 549 A CA -0.471 51.538 52.037 -0.047 0.000 0.922 549 A CB 0.656 19.582 19.000 -0.123 0.000 1.400 549 A HN 0.746 nan 8.150 nan 0.000 0.474 550 D N -1.035 119.293 120.400 -0.120 0.000 3.400 550 D HA -0.125 4.515 4.640 -0.000 0.000 0.226 550 D C -0.227 175.959 176.300 -0.191 0.000 1.152 550 D CA 0.591 54.523 54.000 -0.114 0.000 1.008 550 D CB -1.018 39.751 40.800 -0.052 0.000 0.866 550 D HN 0.424 nan 8.370 nan 0.000 0.402 551 L N 1.778 122.870 121.223 -0.219 0.000 2.737 551 L HA 0.242 4.582 4.340 -0.000 0.000 0.236 551 L C 2.374 179.085 176.870 -0.265 0.000 1.219 551 L CA 0.359 55.001 54.840 -0.331 0.000 1.021 551 L CB -0.131 41.808 42.059 -0.199 0.000 1.291 551 L HN 0.452 nan 8.230 nan 0.000 0.470 552 G N 0.204 108.849 108.800 -0.257 0.000 2.535 552 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 552 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 552 G C 1.111 175.815 174.900 -0.327 0.000 1.122 552 G CA 0.408 45.303 45.100 -0.342 0.000 0.769 552 G HN 0.448 nan 8.290 nan 0.000 0.549 553 N N 0.008 118.552 118.700 -0.261 0.000 2.170 553 N HA 0.225 4.964 4.740 -0.000 0.000 0.222 553 N C 0.775 176.212 175.510 -0.122 0.000 1.218 553 N CA 0.065 53.018 53.050 -0.162 0.000 0.889 553 N CB 1.067 39.475 38.487 -0.131 0.000 1.083 553 N HN 0.257 nan 8.380 nan 0.000 0.520 554 A N 1.278 123.972 122.820 -0.209 0.000 2.466 554 A HA 0.392 4.711 4.320 -0.000 0.000 0.238 554 A C 0.854 178.345 177.584 -0.155 0.000 1.074 554 A CA -0.140 51.762 52.037 -0.225 0.000 0.774 554 A CB 0.091 18.906 19.000 -0.309 0.000 1.015 554 A HN 0.491 nan 8.150 nan 0.000 0.498 555 C N -0.705 118.424 119.300 -0.285 0.000 3.335 555 C HA 0.938 5.397 4.460 -0.000 0.000 0.340 555 C C -1.066 173.608 174.990 -0.527 0.000 1.495 555 C CA -1.399 57.319 59.018 -0.500 0.000 1.363 555 C CB -0.033 27.499 27.740 -0.347 0.000 1.840 555 C HN 0.864 nan 8.230 nan 0.000 0.443 556 W N 0.025 121.173 121.300 -0.254 0.000 2.509 556 W HA 0.544 5.204 4.660 -0.000 0.000 0.351 556 W C 1.253 177.742 176.519 -0.051 0.000 1.107 556 W CA -0.555 56.730 57.345 -0.099 0.000 1.264 556 W CB 0.445 29.801 29.460 -0.174 0.000 1.312 556 W HN 0.898 nan 8.180 nan 0.000 0.608 557 Y N -0.131 120.290 120.300 0.202 0.000 2.352 557 Y HA -0.162 4.387 4.550 -0.000 0.000 0.292 557 Y C 1.365 177.288 175.900 0.039 0.000 1.136 557 Y CA 1.657 59.820 58.100 0.104 0.000 1.227 557 Y CB -0.352 38.155 38.460 0.079 0.000 0.991 557 Y HN 0.332 nan 8.280 nan 0.000 0.545 558 D N 0.075 119.916 120.400 -0.930 0.000 2.402 558 D HA 0.093 4.733 4.640 -0.000 0.000 0.216 558 D C -0.312 175.731 176.300 -0.427 0.000 1.128 558 D CA -0.058 53.473 54.000 -0.782 0.000 0.833 558 D CB -0.032 40.147 40.800 -1.036 0.000 0.971 558 D HN 0.655 nan 8.370 nan 0.000 0.503 559 E N 0.496 120.552 120.200 -0.240 0.000 2.565 559 E HA 0.092 4.442 4.350 -0.000 0.000 0.343 559 E C -1.293 175.259 176.600 -0.081 0.000 0.968 559 E CA -0.553 55.751 56.400 -0.160 0.000 0.773 559 E CB 0.365 29.991 29.700 -0.123 0.000 1.513 559 E HN -0.031 nan 8.360 nan 0.000 0.384 560 H N 2.137 121.051 119.070 -0.260 0.000 2.551 560 H HA 0.158 4.714 4.556 -0.000 0.000 0.358 560 H C 0.178 175.467 175.328 -0.065 0.000 1.151 560 H CA 0.016 55.939 56.048 -0.207 0.000 1.374 560 H CB 0.581 30.195 29.762 -0.247 0.000 1.473 560 H HN 0.565 nan 8.280 nan 0.000 0.574 561 Y N -0.116 120.323 120.300 0.232 0.000 2.503 561 Y HA 0.101 4.651 4.550 -0.000 0.000 0.277 561 Y C 0.433 176.420 175.900 0.145 0.000 1.102 561 Y CA 0.359 58.548 58.100 0.148 0.000 1.261 561 Y CB 1.086 39.605 38.460 0.098 0.000 1.096 561 Y HN 0.434 nan 8.280 nan 0.000 0.546 562 T N -1.394 113.377 114.554 0.362 0.000 2.769 562 T HA 0.160 4.510 4.350 -0.000 0.000 0.306 562 T C -0.171 174.756 174.700 0.378 0.000 1.400 562 T CA -0.822 61.446 62.100 0.280 0.000 1.007 562 T CB 1.473 70.451 68.868 0.183 0.000 1.392 562 T HN -0.089 nan 8.240 nan 0.000 0.500 563 N N 0.211 119.090 118.700 0.298 0.000 2.250 563 N HA 0.102 4.842 4.740 -0.000 0.000 0.190 563 N C 0.057 175.623 175.510 0.094 0.000 1.116 563 N CA 0.083 53.337 53.050 0.340 0.000 0.881 563 N CB 0.566 39.245 38.487 0.319 0.000 1.006 563 N HN 0.387 nan 8.380 nan 0.000 0.491 564 S N 2.207 117.954 115.700 0.078 0.000 3.869 564 S HA 0.281 4.751 4.470 -0.000 0.000 0.241 564 S C 0.672 175.243 174.600 -0.047 0.000 1.363 564 S CA -0.445 57.767 58.200 0.021 0.000 0.894 564 S CB -0.630 62.601 63.200 0.050 0.000 1.519 564 S HN 0.255 nan 8.310 nan 0.000 0.470 565 I N -1.235 119.233 120.570 -0.170 0.000 3.023 565 I HA 0.634 4.804 4.170 -0.000 0.000 0.312 565 I C -0.734 175.275 176.117 -0.179 0.000 1.056 565 I CA -1.245 59.923 61.300 -0.220 0.000 1.033 565 I CB 1.011 38.738 38.000 -0.456 0.000 1.233 565 I HN 0.324 nan 8.210 nan 0.000 0.462 566 Q N 0.483 120.213 119.800 -0.117 0.000 3.238 566 Q HA -0.094 4.245 4.340 -0.000 0.000 0.025 566 Q C -0.907 175.119 176.000 0.043 0.000 1.711 566 Q CA 0.474 56.261 55.803 -0.027 0.000 0.239 566 Q CB -0.841 27.874 28.738 -0.038 0.000 0.585 566 Q HN 0.860 nan 8.270 nan 0.000 0.322 567 T N 1.726 116.348 114.554 0.114 0.000 2.870 567 T HA 0.155 4.505 4.350 -0.000 0.000 0.300 567 T C 1.218 176.057 174.700 0.231 0.000 0.989 567 T CA 0.121 62.320 62.100 0.164 0.000 1.139 567 T CB 1.127 70.109 68.868 0.191 0.000 0.920 567 T HN 0.655 nan 8.240 nan 0.000 0.537 568 R N 3.299 123.876 120.500 0.128 0.000 2.305 568 R HA -0.330 4.009 4.340 -0.000 0.000 0.226 568 R C 1.728 178.079 176.300 0.085 0.000 1.105 568 R CA 2.803 58.951 56.100 0.080 0.000 0.832 568 R CB -0.756 29.537 30.300 -0.012 0.000 0.982 568 R HN 0.721 nan 8.270 nan 0.000 0.391 569 E N -1.123 119.030 120.200 -0.077 0.000 2.209 569 E HA -0.166 4.184 4.350 -0.000 0.000 0.196 569 E C 1.505 178.022 176.600 -0.138 0.000 0.993 569 E CA 1.712 57.938 56.400 -0.291 0.000 0.819 569 E CB -0.231 29.045 29.700 -0.705 0.000 0.745 569 E HN 0.690 nan 8.360 nan 0.000 0.477 570 Y N -0.193 120.254 120.300 0.244 0.000 2.493 570 Y HA 0.253 4.803 4.550 -0.001 0.000 0.275 570 Y C 0.652 176.757 175.900 0.342 0.000 1.183 570 Y CA -0.514 57.770 58.100 0.306 0.000 1.258 570 Y CB -0.071 38.504 38.460 0.192 0.000 1.108 570 Y HN -0.187 nan 8.280 nan 0.000 0.521 571 R N 1.923 122.638 120.500 0.358 0.000 2.389 571 R HA 0.233 4.573 4.340 -0.000 0.000 0.295 571 R C 0.385 176.595 176.300 -0.149 0.000 1.075 571 R CA -0.005 56.154 56.100 0.097 0.000 1.005 571 R CB 0.521 30.830 30.300 0.015 0.000 0.987 571 R HN 0.275 nan 8.270 nan 0.000 0.452 572 S N 4.721 120.116 115.700 -0.508 0.000 2.603 572 S HA 0.232 4.702 4.470 -0.000 0.000 0.268 572 S C -1.593 172.425 174.600 -0.970 0.000 1.317 572 S CA -1.221 56.212 58.200 -1.278 0.000 1.012 572 S CB 1.493 64.154 63.200 -0.897 0.000 0.926 572 S HN 0.575 nan 8.310 nan 0.000 0.539 573 P HA -0.135 nan 4.420 nan 0.000 0.217 573 P C 0.772 177.820 177.300 -0.421 0.000 1.150 573 P CA 1.358 64.040 63.100 -0.696 0.000 0.832 573 P CB -0.018 31.294 31.700 -0.645 0.000 0.787 574 E N 0.263 120.244 120.200 -0.364 0.000 2.058 574 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 574 E C 2.229 178.728 176.600 -0.168 0.000 0.997 574 E CA 1.007 57.304 56.400 -0.172 0.000 0.801 574 E CB -1.581 28.093 29.700 -0.043 0.000 0.746 574 E HN 0.060 nan 8.360 nan 0.000 0.450 575 V N 0.924 120.677 119.914 -0.267 0.000 2.407 575 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 575 V C 2.206 178.198 176.094 -0.169 0.000 1.055 575 V CA 1.423 63.562 62.300 -0.270 0.000 1.049 575 V CB -0.451 31.123 31.823 -0.414 0.000 0.662 575 V HN 0.241 nan 8.190 nan 0.000 0.455 576 L N -1.109 119.976 121.223 -0.230 0.000 2.201 576 L HA -0.139 4.201 4.340 -0.000 0.000 0.212 576 L C 2.070 178.946 176.870 0.010 0.000 1.105 576 L CA 1.126 55.864 54.840 -0.170 0.000 0.775 576 L CB -0.249 41.572 42.059 -0.398 0.000 0.913 576 L HN 0.311 nan 8.230 nan 0.000 0.440 577 L N -0.929 120.266 121.223 -0.046 0.000 2.585 577 L HA 0.228 4.567 4.340 -0.000 0.000 0.226 577 L C 1.430 178.208 176.870 -0.154 0.000 1.113 577 L CA 0.793 55.665 54.840 0.053 0.000 0.876 577 L CB -0.050 42.014 42.059 0.008 0.000 1.072 577 L HN 0.275 nan 8.230 nan 0.000 0.468 578 G N -0.536 108.085 108.800 -0.299 0.000 2.147 578 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.244 578 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.244 578 G C 0.405 175.142 174.900 -0.270 0.000 1.005 578 G CA 0.207 44.972 45.100 -0.559 0.000 0.713 578 G HN 0.605 nan 8.290 nan 0.000 0.515 579 A N 0.233 122.976 122.820 -0.128 0.000 2.264 579 A HA 0.924 5.243 4.320 -0.000 0.000 0.304 579 A C -1.206 176.419 177.584 0.068 0.000 1.100 579 A CA -1.074 50.914 52.037 -0.082 0.000 0.839 579 A CB 0.905 19.825 19.000 -0.134 0.000 1.121 579 A HN 0.266 nan 8.150 nan 0.000 0.496 580 P HA 0.151 nan 4.420 nan 0.000 0.269 580 P C -0.742 176.707 177.300 0.248 0.000 1.217 580 P CA 0.353 63.510 63.100 0.095 0.000 0.783 580 P CB 0.322 32.075 31.700 0.088 0.000 0.898 581 W N -0.560 120.795 121.300 0.091 0.000 3.025 581 W HA 0.692 5.352 4.660 -0.000 0.000 0.343 581 W C -1.113 175.433 176.519 0.045 0.000 1.246 581 W CA -0.807 56.557 57.345 0.031 0.000 1.178 581 W CB 0.953 30.374 29.460 -0.065 0.000 1.463 581 W HN 0.689 nan 8.180 nan 0.000 0.578 582 G N -0.656 108.270 108.800 0.209 0.000 2.793 582 G HA2 0.283 4.243 3.960 -0.000 0.000 0.248 582 G HA3 0.283 4.243 3.960 -0.000 0.000 0.248 582 G C -0.012 174.822 174.900 -0.110 0.000 1.198 582 G CA 0.270 45.357 45.100 -0.021 0.000 0.865 582 G HN 0.645 nan 8.290 nan 0.000 0.534 583 C N 0.832 119.916 119.300 -0.360 0.000 2.403 583 C HA 0.060 4.519 4.460 -0.000 0.000 0.279 583 C C 3.096 177.513 174.990 -0.955 0.000 1.269 583 C CA 1.463 60.049 59.018 -0.720 0.000 1.774 583 C CB -1.327 25.891 27.740 -0.871 0.000 1.993 583 C HN 0.883 nan 8.230 nan 0.000 0.496 584 G N 0.517 108.450 108.800 -1.445 0.000 2.462 584 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.220 584 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.220 584 G C 1.811 176.492 174.900 -0.365 0.000 1.121 584 G CA 1.010 45.353 45.100 -1.263 0.000 0.758 584 G HN 0.650 nan 8.290 nan 0.000 0.559 585 A N 0.973 123.654 122.820 -0.232 0.000 1.978 585 A HA -0.076 4.244 4.320 -0.000 0.000 0.220 585 A C 2.067 179.664 177.584 0.022 0.000 1.170 585 A CA 2.015 54.000 52.037 -0.088 0.000 0.636 585 A CB -0.288 18.615 19.000 -0.161 0.000 0.810 585 A HN 0.290 nan 8.150 nan 0.000 0.448 586 D N -0.040 120.373 120.400 0.022 0.000 2.178 586 D HA -0.089 4.551 4.640 -0.000 0.000 0.202 586 D C 1.848 178.246 176.300 0.163 0.000 0.974 586 D CA 0.748 54.822 54.000 0.123 0.000 0.841 586 D CB -0.188 40.757 40.800 0.242 0.000 0.953 586 D HN 0.354 nan 8.370 nan 0.000 0.478 587 I N 0.418 121.094 120.570 0.177 0.000 2.226 587 I HA -0.211 3.958 4.170 -0.000 0.000 0.245 587 I C 2.375 178.600 176.117 0.180 0.000 1.100 587 I CA 0.719 62.137 61.300 0.197 0.000 1.374 587 I CB -1.057 37.104 38.000 0.269 0.000 1.057 587 I HN 0.272 nan 8.210 nan 0.000 0.413 588 W N 2.186 123.508 121.300 0.035 0.000 2.355 588 W HA -0.186 4.474 4.660 -0.000 0.000 0.309 588 W C 2.499 179.072 176.519 0.091 0.000 1.206 588 W CA 1.643 59.018 57.345 0.050 0.000 1.284 588 W CB -0.393 29.081 29.460 0.023 0.000 1.145 588 W HN 0.077 nan 8.180 nan 0.000 0.502 589 S N 0.534 116.458 115.700 0.374 0.000 2.383 589 S HA -0.192 4.278 4.470 -0.000 0.000 0.229 589 S C 1.703 176.419 174.600 0.192 0.000 1.030 589 S CA 2.229 60.626 58.200 0.328 0.000 1.002 589 S CB -0.702 62.636 63.200 0.230 0.000 0.829 589 S HN 0.270 nan 8.310 nan 0.000 0.467 590 T N 2.258 116.872 114.554 0.099 0.000 2.746 590 T HA -0.033 4.317 4.350 -0.000 0.000 0.267 590 T C 2.146 176.845 174.700 -0.001 0.000 1.039 590 T CA 1.183 63.311 62.100 0.046 0.000 1.142 590 T CB -0.477 68.412 68.868 0.035 0.000 0.866 590 T HN 0.468 nan 8.240 nan 0.000 0.444 591 A N 0.643 123.408 122.820 -0.093 0.000 1.902 591 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 591 A C 2.696 180.186 177.584 -0.157 0.000 1.181 591 A CA 1.577 53.492 52.037 -0.204 0.000 0.623 591 A CB -1.317 17.474 19.000 -0.349 0.000 0.818 591 A HN 0.637 nan 8.150 nan 0.000 0.443 592 C N -1.296 117.920 119.300 -0.139 0.000 2.425 592 C HA -0.043 4.417 4.460 -0.000 0.000 0.277 592 C C 2.545 177.624 174.990 0.148 0.000 1.280 592 C CA 1.077 60.051 59.018 -0.073 0.000 1.744 592 C CB -1.412 26.327 27.740 -0.002 0.000 1.989 592 C HN 0.702 nan 8.230 nan 0.000 0.491 593 L N 1.214 122.592 121.223 0.259 0.000 2.005 593 L HA -0.034 4.306 4.340 -0.000 0.000 0.207 593 L C 2.227 179.179 176.870 0.137 0.000 1.072 593 L CA 1.904 56.904 54.840 0.266 0.000 0.744 593 L CB -0.780 41.371 42.059 0.153 0.000 0.895 593 L HN 0.314 nan 8.230 nan 0.000 0.433 594 I N -0.968 119.657 120.570 0.092 0.000 2.264 594 I HA -0.328 3.842 4.170 -0.000 0.000 0.248 594 I C 2.412 178.548 176.117 0.033 0.000 1.111 594 I CA 1.780 63.129 61.300 0.082 0.000 1.382 594 I CB -0.474 37.594 38.000 0.114 0.000 1.060 594 I HN 0.352 nan 8.210 nan 0.000 0.418 595 F N 1.653 121.517 119.950 -0.142 0.000 2.171 595 F HA -0.225 4.302 4.527 -0.000 0.000 0.300 595 F C 2.496 178.176 175.800 -0.199 0.000 1.090 595 F CA 1.806 59.672 58.000 -0.225 0.000 1.293 595 F CB -0.155 38.668 39.000 -0.295 0.000 1.013 595 F HN 0.024 nan 8.300 nan 0.000 0.486 596 E N 0.421 120.657 120.200 0.060 0.000 2.106 596 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 596 E C 2.257 178.772 176.600 -0.142 0.000 0.984 596 E CA 1.297 57.670 56.400 -0.045 0.000 0.806 596 E CB -0.210 29.514 29.700 0.040 0.000 0.750 596 E HN 0.517 nan 8.360 nan 0.000 0.458 597 L N 0.549 121.721 121.223 -0.085 0.000 2.131 597 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 597 L C 2.418 179.204 176.870 -0.139 0.000 1.092 597 L CA 0.809 55.596 54.840 -0.089 0.000 0.759 597 L CB -0.309 41.735 42.059 -0.025 0.000 0.903 597 L HN 0.229 nan 8.230 nan 0.000 0.435 598 I N -0.406 120.046 120.570 -0.197 0.000 2.286 598 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 598 I C 2.568 178.495 176.117 -0.316 0.000 1.104 598 I CA 1.864 63.034 61.300 -0.216 0.000 1.397 598 I CB -0.301 37.518 38.000 -0.302 0.000 1.072 598 I HN 0.388 nan 8.210 nan 0.000 0.417 599 T N -3.164 111.047 114.554 -0.571 0.000 3.023 599 T HA 0.296 4.646 4.350 -0.000 0.000 0.249 599 T C 1.626 176.154 174.700 -0.287 0.000 1.050 599 T CA 0.594 62.303 62.100 -0.652 0.000 1.088 599 T CB 0.760 68.803 68.868 -1.375 0.000 0.946 599 T HN 0.458 nan 8.240 nan 0.000 0.480 600 G N 1.315 109.977 108.800 -0.230 0.000 2.176 600 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.253 600 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.253 600 G C -0.398 174.469 174.900 -0.055 0.000 0.979 600 G CA 0.184 45.228 45.100 -0.094 0.000 0.641 600 G HN 0.619 nan 8.290 nan 0.000 0.530 601 D N -0.499 119.847 120.400 -0.089 0.000 2.350 601 D HA 0.617 5.256 4.640 -0.000 0.000 0.238 601 D C 0.212 176.518 176.300 0.011 0.000 0.989 601 D CA -0.568 53.424 54.000 -0.013 0.000 0.921 601 D CB 0.917 41.847 40.800 0.216 0.000 1.297 601 D HN 0.040 nan 8.370 nan 0.000 0.490 602 F N 0.838 120.873 119.950 0.143 0.000 2.459 602 F HA 0.008 4.534 4.527 -0.000 0.000 0.346 602 F C 1.645 177.414 175.800 -0.052 0.000 1.128 602 F CA -0.666 57.346 58.000 0.021 0.000 1.268 602 F CB 0.771 39.734 39.000 -0.061 0.000 1.161 602 F HN 0.196 nan 8.300 nan 0.000 0.583 603 L N 2.560 123.661 121.223 -0.205 0.000 2.072 603 L HA 0.064 4.404 4.340 -0.000 0.000 0.205 603 L C -0.035 176.317 176.870 -0.864 0.000 1.079 603 L CA 1.677 55.905 54.840 -1.020 0.000 0.752 603 L CB -0.426 40.695 42.059 -1.563 0.000 0.906 603 L HN 0.388 nan 8.230 nan 0.000 0.436 615 D N 0.597 121.014 120.400 0.027 0.000 2.158 615 D HA -0.126 4.513 4.640 -0.000 0.000 0.197 615 D C 1.104 177.258 176.300 -0.243 0.000 0.995 615 D CA 2.247 56.198 54.000 -0.083 0.000 0.846 615 D CB 0.052 40.825 40.800 -0.046 0.000 0.941 615 D HN 0.740 nan 8.370 nan 0.000 0.456 616 D N 0.354 120.687 120.400 -0.111 0.000 2.104 616 D HA -0.123 4.517 4.640 -0.000 0.000 0.194 616 D C 1.601 177.825 176.300 -0.127 0.000 0.994 616 D CA 1.059 54.971 54.000 -0.147 0.000 0.830 616 D CB -0.098 40.708 40.800 0.009 0.000 0.959 616 D HN 0.207 nan 8.370 nan 0.000 0.452 617 D N -0.601 119.766 120.400 -0.054 0.000 2.144 617 D HA -0.171 4.468 4.640 -0.000 0.000 0.199 617 D C 1.919 178.220 176.300 0.003 0.000 0.984 617 D CA 0.920 54.903 54.000 -0.029 0.000 0.834 617 D CB -0.200 40.589 40.800 -0.019 0.000 0.955 617 D HN 0.281 nan 8.370 nan 0.000 0.465 618 H N 1.442 120.431 119.070 -0.135 0.000 2.321 618 H HA -0.034 4.522 4.556 -0.000 0.000 0.300 618 H C 2.265 177.460 175.328 -0.222 0.000 1.087 618 H CA 1.016 56.971 56.048 -0.156 0.000 1.319 618 H CB -0.485 29.167 29.762 -0.183 0.000 1.379 618 H HN 0.139 nan 8.280 nan 0.000 0.501 619 I N 0.198 120.657 120.570 -0.185 0.000 2.361 619 I HA -0.230 3.940 4.170 -0.000 0.000 0.251 619 I C 2.733 178.776 176.117 -0.124 0.000 1.133 619 I CA 0.983 62.120 61.300 -0.271 0.000 1.413 619 I CB -0.437 37.319 38.000 -0.406 0.000 1.073 619 I HN 0.269 nan 8.210 nan 0.000 0.424 620 A N 0.276 123.045 122.820 -0.086 0.000 1.969 620 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 620 A C 2.252 179.838 177.584 0.004 0.000 1.169 620 A CA 1.246 53.256 52.037 -0.044 0.000 0.635 620 A CB -0.423 18.545 19.000 -0.052 0.000 0.810 620 A HN 0.467 nan 8.150 nan 0.000 0.445 621 Q N -0.552 119.282 119.800 0.056 0.000 2.123 621 Q HA -0.009 4.331 4.340 -0.000 0.000 0.199 621 Q C 1.919 178.050 176.000 0.219 0.000 0.966 621 Q CA 1.219 57.123 55.803 0.167 0.000 0.845 621 Q CB -0.241 28.659 28.738 0.269 0.000 0.907 621 Q HN 0.720 nan 8.270 nan 0.000 0.439 622 I N 0.589 121.188 120.570 0.048 0.000 2.252 622 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 622 I C 2.002 178.195 176.117 0.127 0.000 1.102 622 I CA 0.711 62.017 61.300 0.009 0.000 1.385 622 I CB -0.193 37.675 38.000 -0.222 0.000 1.064 622 I HN 0.233 nan 8.210 nan 0.000 0.414 623 I N 0.693 121.311 120.570 0.080 0.000 2.179 623 I HA -0.286 3.883 4.170 -0.000 0.000 0.242 623 I C 2.516 178.710 176.117 0.130 0.000 1.088 623 I CA 1.587 62.955 61.300 0.114 0.000 1.357 623 I CB -1.327 36.716 38.000 0.071 0.000 1.051 623 I HN 0.367 nan 8.210 nan 0.000 0.409 624 E N 0.933 121.162 120.200 0.050 0.000 2.097 624 E HA -0.270 4.080 4.350 -0.000 0.000 0.196 624 E C 2.267 178.987 176.600 0.200 0.000 1.000 624 E CA 1.484 57.904 56.400 0.033 0.000 0.804 624 E CB -0.015 29.717 29.700 0.053 0.000 0.740 624 E HN 0.333 nan 8.360 nan 0.000 0.454 625 L N -0.282 121.073 121.223 0.220 0.000 2.145 625 L HA 0.060 4.400 4.340 -0.000 0.000 0.201 625 L C 1.682 178.659 176.870 0.178 0.000 1.075 625 L CA 1.248 56.200 54.840 0.188 0.000 0.773 625 L CB 0.177 42.348 42.059 0.186 0.000 0.936 625 L HN 0.153 nan 8.230 nan 0.000 0.451 626 L N -0.502 120.846 121.223 0.210 0.000 2.728 626 L HA 0.502 4.842 4.340 -0.000 0.000 0.238 626 L C 0.828 177.811 176.870 0.188 0.000 1.143 626 L CA 0.050 54.998 54.840 0.180 0.000 0.937 626 L CB -0.404 41.773 42.059 0.198 0.000 1.225 626 L HN 0.357 nan 8.230 nan 0.000 0.507 627 G N 0.456 109.415 108.800 0.264 0.000 2.760 627 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.246 627 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.246 627 G C -0.489 174.554 174.900 0.238 0.000 1.359 627 G CA -0.926 44.350 45.100 0.294 0.000 0.861 627 G HN 0.087 nan 8.290 nan 0.000 0.541 628 E N -0.528 119.801 120.200 0.214 0.000 2.418 628 E HA 0.313 4.663 4.350 -0.000 0.000 0.261 628 E C 0.687 177.333 176.600 0.076 0.000 1.070 628 E CA -0.431 56.057 56.400 0.148 0.000 0.931 628 E CB 0.639 30.408 29.700 0.116 0.000 0.954 628 E HN 0.374 nan 8.360 nan 0.000 0.439 629 L N 3.301 124.542 121.223 0.029 0.000 2.439 629 L HA 0.167 4.506 4.340 -0.000 0.000 0.269 629 L C -1.894 174.954 176.870 -0.037 0.000 1.179 629 L CA -1.245 53.584 54.840 -0.018 0.000 0.828 629 L CB -0.740 41.269 42.059 -0.084 0.000 1.106 629 L HN 0.314 nan 8.230 nan 0.000 0.467 630 P HA 0.186 nan 4.420 nan 0.000 0.275 630 P C 0.471 177.761 177.300 -0.016 0.000 1.228 630 P CA -0.347 62.757 63.100 0.008 0.000 0.786 630 P CB 0.689 32.421 31.700 0.052 0.000 0.927 631 S N 1.531 117.223 115.700 -0.013 0.000 2.383 631 S HA -0.303 4.166 4.470 -0.000 0.000 0.229 631 S C 1.901 176.486 174.600 -0.025 0.000 1.030 631 S CA 1.094 59.272 58.200 -0.038 0.000 1.002 631 S CB -1.603 61.585 63.200 -0.020 0.000 0.829 631 S HN 0.536 nan 8.310 nan 0.000 0.467 632 Y N 2.316 122.575 120.300 -0.070 0.000 2.151 632 Y HA -0.136 4.414 4.550 -0.000 0.000 0.284 632 Y C 1.967 177.829 175.900 -0.063 0.000 1.166 632 Y CA 1.576 59.638 58.100 -0.064 0.000 1.163 632 Y CB -0.441 37.975 38.460 -0.074 0.000 0.974 632 Y HN 0.250 nan 8.280 nan 0.000 0.511 633 L N -0.879 120.253 121.223 -0.152 0.000 2.023 633 L HA -0.207 4.133 4.340 -0.000 0.000 0.205 633 L C 2.456 179.197 176.870 -0.215 0.000 1.073 633 L CA 1.232 55.945 54.840 -0.212 0.000 0.745 633 L CB -0.597 41.412 42.059 -0.084 0.000 0.900 633 L HN 0.261 nan 8.230 nan 0.000 0.435 634 L N -0.584 120.524 121.223 -0.192 0.000 2.017 634 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 634 L C 2.775 179.555 176.870 -0.150 0.000 1.073 634 L CA 1.332 56.056 54.840 -0.192 0.000 0.745 634 L CB -0.593 41.297 42.059 -0.281 0.000 0.894 634 L HN 0.230 nan 8.230 nan 0.000 0.432 635 R N 0.444 120.846 120.500 -0.165 0.000 2.120 635 R HA -0.147 4.193 4.340 -0.000 0.000 0.234 635 R C 1.255 177.450 176.300 -0.175 0.000 1.123 635 R CA 1.814 57.829 56.100 -0.142 0.000 0.975 635 R CB -0.026 30.201 30.300 -0.120 0.000 0.866 635 R HN 0.408 nan 8.270 nan 0.000 0.446 636 N N -1.092 117.440 118.700 -0.281 0.000 2.205 636 N HA 0.119 4.859 4.740 -0.000 0.000 0.201 636 N C -0.294 175.092 175.510 -0.207 0.000 1.128 636 N CA 0.266 53.148 53.050 -0.281 0.000 0.867 636 N CB 1.424 39.618 38.487 -0.487 0.000 0.996 636 N HN 0.137 nan 8.380 nan 0.000 0.503 637 G N 0.302 109.004 108.800 -0.163 0.000 2.370 637 G HA2 0.111 4.071 3.960 -0.000 0.000 0.272 637 G HA3 0.111 4.071 3.960 -0.000 0.000 0.272 637 G C 0.520 175.370 174.900 -0.084 0.000 1.208 637 G CA -0.403 44.627 45.100 -0.117 0.000 0.856 637 G HN 0.135 nan 8.290 nan 0.000 0.500 638 K N 1.553 121.843 120.400 -0.183 0.000 2.366 638 K HA 0.022 4.342 4.320 -0.000 0.000 0.198 638 K C 0.631 177.315 176.600 0.140 0.000 1.044 638 K CA 0.909 57.132 56.287 -0.105 0.000 0.973 638 K CB 0.203 32.570 32.500 -0.221 0.000 0.767 638 K HN 0.786 nan 8.250 nan 0.000 0.475 639 Y N -0.479 119.860 120.300 0.064 0.000 2.467 639 Y HA 0.069 4.618 4.550 -0.000 0.000 0.250 639 Y C 1.833 177.808 175.900 0.124 0.000 1.155 639 Y CA -0.575 57.551 58.100 0.042 0.000 1.249 639 Y CB 0.458 39.013 38.460 0.158 0.000 1.146 639 Y HN -0.026 nan 8.280 nan 0.000 0.524 640 T N 0.484 115.230 114.554 0.320 0.000 2.721 640 T HA -0.260 4.090 4.350 -0.000 0.000 0.268 640 T C 1.930 176.825 174.700 0.326 0.000 1.038 640 T CA 1.609 63.950 62.100 0.402 0.000 1.145 640 T CB -0.186 68.801 68.868 0.198 0.000 0.858 640 T HN 0.191 nan 8.240 nan 0.000 0.459 641 R N 1.282 121.872 120.500 0.149 0.000 2.081 641 R HA -0.070 4.270 4.340 -0.000 0.000 0.235 641 R C 2.548 178.819 176.300 -0.049 0.000 1.131 641 R CA 2.013 58.149 56.100 0.060 0.000 0.960 641 R CB -1.038 29.278 30.300 0.026 0.000 0.856 641 R HN 0.555 nan 8.270 nan 0.000 0.436 642 T N -2.764 111.653 114.554 -0.227 0.000 3.160 642 T HA 0.054 4.404 4.350 -0.000 0.000 0.257 642 T C 1.427 175.748 174.700 -0.631 0.000 1.147 642 T CA 0.677 62.490 62.100 -0.479 0.000 1.064 642 T CB -0.239 68.197 68.868 -0.721 0.000 0.949 642 T HN 0.212 nan 8.240 nan 0.000 0.526 643 F N -0.620 119.278 119.950 -0.087 0.000 2.619 643 F HA 0.468 4.995 4.527 -0.000 0.000 0.281 643 F C 0.340 175.829 175.800 -0.518 0.000 1.065 643 F CA -1.147 56.652 58.000 -0.336 0.000 1.304 643 F CB 0.616 39.332 39.000 -0.473 0.000 1.059 643 F HN 0.049 nan 8.300 nan 0.000 0.648 644 F N 1.474 121.521 119.950 0.161 0.000 2.458 644 F HA 0.289 4.816 4.527 -0.000 0.000 0.330 644 F C 0.290 176.118 175.800 0.046 0.000 1.082 644 F CA -1.724 56.331 58.000 0.092 0.000 0.995 644 F CB 0.447 39.495 39.000 0.080 0.000 1.170 644 F HN -0.113 nan 8.300 nan 0.000 0.478 645 N N 0.857 119.684 118.700 0.212 0.000 2.283 645 N HA 0.155 4.894 4.740 -0.000 0.000 0.236 645 N C -0.282 175.289 175.510 0.102 0.000 1.252 645 N CA 0.322 53.443 53.050 0.118 0.000 0.856 645 N CB 0.300 38.847 38.487 0.100 0.000 1.099 645 N HN 0.745 nan 8.380 nan 0.000 0.444 650 L N 2.185 123.467 121.223 0.097 0.000 2.529 650 L HA 0.251 4.591 4.340 -0.000 0.000 0.287 650 L C 1.801 178.647 176.870 -0.039 0.000 1.241 650 L CA 0.396 55.173 54.840 -0.106 0.000 0.857 650 L CB 0.443 42.418 42.059 -0.140 0.000 1.113 650 L HN 0.951 nan 8.230 nan 0.000 0.504 651 R N 1.712 122.176 120.500 -0.060 0.000 2.046 651 R HA -0.071 4.268 4.340 -0.000 0.000 0.223 651 R C 2.173 178.459 176.300 -0.023 0.000 1.179 651 R CA 1.296 57.380 56.100 -0.026 0.000 0.952 651 R CB -0.868 29.413 30.300 -0.032 0.000 0.843 651 R HN 0.825 nan 8.270 nan 0.000 0.439 652 N N 1.697 120.382 118.700 -0.024 0.000 2.443 652 N HA 0.020 4.760 4.740 -0.000 0.000 0.184 652 N C 0.800 176.298 175.510 -0.020 0.000 1.037 652 N CA 0.980 54.019 53.050 -0.018 0.000 0.896 652 N CB -0.307 38.175 38.487 -0.010 0.000 0.959 652 N HN 0.096 nan 8.380 nan 0.000 0.442 653 I N -1.377 119.176 120.570 -0.029 0.000 2.569 653 I HA 0.306 4.475 4.170 -0.000 0.000 0.296 653 I C 0.893 176.998 176.117 -0.021 0.000 1.028 653 I CA -0.533 60.750 61.300 -0.029 0.000 1.082 653 I CB 2.291 40.266 38.000 -0.042 0.000 1.264 653 I HN 0.138 nan 8.210 nan 0.000 0.429 654 S N 3.601 119.292 115.700 -0.016 0.000 2.807 654 S HA 0.164 4.634 4.470 -0.000 0.000 0.247 654 S C 0.664 175.260 174.600 -0.008 0.000 1.078 654 S CA 0.108 58.306 58.200 -0.004 0.000 0.867 654 S CB 0.311 63.512 63.200 0.000 0.000 0.797 654 S HN 0.560 nan 8.310 nan 0.000 0.515 655 K N 1.881 122.269 120.400 -0.020 0.000 2.297 655 K HA 0.406 4.726 4.320 -0.000 0.000 0.286 655 K C -1.476 175.083 176.600 -0.070 0.000 1.053 655 K CA -0.097 56.170 56.287 -0.032 0.000 0.940 655 K CB 0.328 32.809 32.500 -0.031 0.000 1.019 655 K HN 0.340 nan 8.250 nan 0.000 0.475 656 L N 5.251 126.409 121.223 -0.108 0.000 2.446 656 L HA 0.391 4.731 4.340 -0.000 0.000 0.268 656 L C -0.718 175.913 176.870 -0.398 0.000 0.975 656 L CA -0.747 53.941 54.840 -0.253 0.000 0.848 656 L CB 1.903 43.782 42.059 -0.299 0.000 1.225 656 L HN 0.557 nan 8.230 nan 0.000 0.410 657 K N 2.940 123.133 120.400 -0.343 0.000 2.164 657 K HA 0.636 4.956 4.320 -0.000 0.000 0.258 657 K C -1.238 175.168 176.600 -0.324 0.000 0.951 657 K CA -0.637 55.509 56.287 -0.236 0.000 0.844 657 K CB 1.996 34.442 32.500 -0.089 0.000 1.099 657 K HN 0.154 nan 8.250 nan 0.000 0.435 658 F N 1.455 121.466 119.950 0.102 0.000 2.420 658 F HA 0.302 4.828 4.527 -0.000 0.000 0.342 658 F C -0.320 175.635 175.800 0.259 0.000 1.113 658 F CA -0.572 57.522 58.000 0.156 0.000 1.059 658 F CB 0.805 39.876 39.000 0.118 0.000 1.128 658 F HN 0.469 nan 8.300 nan 0.000 0.475 659 W N 6.933 128.338 121.300 0.176 0.000 2.604 659 W HA 0.489 5.149 4.660 -0.001 0.000 0.302 659 W C -2.973 173.608 176.519 0.104 0.000 1.013 659 W CA -3.354 54.062 57.345 0.117 0.000 1.338 659 W CB 1.034 30.538 29.460 0.073 0.000 1.233 659 W HN 0.266 nan 8.180 nan 0.000 0.390 660 P HA -0.064 nan 4.420 nan 0.000 0.268 660 P C 1.090 178.262 177.300 -0.212 0.000 1.208 660 P CA -0.109 62.979 63.100 -0.021 0.000 0.777 660 P CB 0.860 32.577 31.700 0.028 0.000 0.875 661 L N 2.673 123.792 121.223 -0.173 0.000 2.079 661 L HA -0.196 4.143 4.340 -0.000 0.000 0.210 661 L C 1.928 178.686 176.870 -0.186 0.000 1.081 661 L CA 1.932 56.644 54.840 -0.214 0.000 0.752 661 L CB -1.078 40.873 42.059 -0.181 0.000 0.896 661 L HN 0.458 nan 8.230 nan 0.000 0.433 662 E N -0.973 119.147 120.200 -0.133 0.000 2.150 662 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 662 E C 1.380 177.934 176.600 -0.076 0.000 0.985 662 E CA 1.250 57.596 56.400 -0.091 0.000 0.814 662 E CB 0.050 29.720 29.700 -0.050 0.000 0.752 662 E HN 0.612 nan 8.360 nan 0.000 0.466 663 D N -0.184 120.140 120.400 -0.127 0.000 2.194 663 D HA -0.091 4.548 4.640 -0.000 0.000 0.204 663 D C 2.062 178.237 176.300 -0.209 0.000 0.964 663 D CA 0.489 54.448 54.000 -0.067 0.000 0.846 663 D CB -0.032 40.808 40.800 0.067 0.000 0.962 663 D HN 0.081 nan 8.370 nan 0.000 0.490 664 V N 1.484 121.024 119.914 -0.624 0.000 2.255 664 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 664 V C 2.692 178.762 176.094 -0.041 0.000 1.051 664 V CA 1.331 63.201 62.300 -0.716 0.000 1.018 664 V CB -0.629 30.813 31.823 -0.636 0.000 0.641 664 V HN 0.165 nan 8.190 nan 0.000 0.445 665 L N 0.429 121.693 121.223 0.068 0.000 1.989 665 L HA -0.207 4.133 4.340 -0.000 0.000 0.211 665 L C 2.864 179.920 176.870 0.310 0.000 1.071 665 L CA 2.326 57.328 54.840 0.271 0.000 0.749 665 L CB -1.289 40.784 42.059 0.023 0.000 0.890 665 L HN 0.626 nan 8.230 nan 0.000 0.431 666 T N -2.770 111.885 114.554 0.168 0.000 2.701 666 T HA -0.175 4.174 4.350 -0.000 0.000 0.263 666 T C 1.675 176.460 174.700 0.143 0.000 1.040 666 T CA 1.332 63.528 62.100 0.160 0.000 1.147 666 T CB -0.373 68.562 68.868 0.111 0.000 0.865 666 T HN 0.326 nan 8.240 nan 0.000 0.426 667 E N 0.977 121.269 120.200 0.154 0.000 2.046 667 E HA -0.012 4.338 4.350 -0.000 0.000 0.190 667 E C 2.349 179.026 176.600 0.129 0.000 0.982 667 E CA 1.019 57.524 56.400 0.175 0.000 0.800 667 E CB -0.061 29.823 29.700 0.306 0.000 0.756 667 E HN 0.575 nan 8.360 nan 0.000 0.449 668 K N -0.077 120.382 120.400 0.098 0.000 2.067 668 K HA -0.054 4.266 4.320 -0.000 0.000 0.203 668 K C 1.267 177.676 176.600 -0.319 0.000 1.048 668 K CA 0.893 57.099 56.287 -0.135 0.000 0.954 668 K CB 0.104 32.419 32.500 -0.309 0.000 0.737 668 K HN 0.116 nan 8.250 nan 0.000 0.444 669 Y N 1.004 121.350 120.300 0.076 0.000 2.457 669 Y HA 0.192 4.742 4.550 -0.001 0.000 0.263 669 Y C -0.072 175.737 175.900 -0.152 0.000 1.164 669 Y CA -0.282 57.807 58.100 -0.017 0.000 1.274 669 Y CB 0.761 39.250 38.460 0.048 0.000 1.097 669 Y HN -0.045 nan 8.280 nan 0.000 0.523 670 K N -1.029 119.395 120.400 0.041 0.000 3.230 670 K HA -0.213 4.106 4.320 -0.000 0.000 0.285 670 K C -0.722 175.836 176.600 -0.069 0.000 1.196 670 K CA 0.425 56.698 56.287 -0.024 0.000 0.838 670 K CB -2.700 29.756 32.500 -0.073 0.000 1.262 670 K HN 0.332 nan 8.250 nan 0.000 0.492 671 F N 1.613 121.597 119.950 0.058 0.000 2.410 671 F HA 0.096 4.622 4.527 -0.000 0.000 0.334 671 F C 1.765 177.581 175.800 0.027 0.000 1.134 671 F CA 0.242 58.261 58.000 0.032 0.000 1.227 671 F CB 0.593 39.600 39.000 0.010 0.000 1.194 671 F HN 0.087 nan 8.300 nan 0.000 0.571 672 S N 1.802 117.637 115.700 0.225 0.000 2.589 672 S HA 0.138 4.608 4.470 -0.000 0.000 0.265 672 S C 1.002 175.678 174.600 0.126 0.000 1.342 672 S CA -0.771 57.510 58.200 0.134 0.000 1.005 672 S CB 0.936 64.199 63.200 0.105 0.000 0.909 672 S HN 0.717 nan 8.310 nan 0.000 0.555 673 K N 0.478 120.929 120.400 0.085 0.000 2.103 673 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 673 K C 1.442 178.072 176.600 0.050 0.000 1.048 673 K CA 1.749 58.074 56.287 0.064 0.000 0.930 673 K CB -0.259 32.271 32.500 0.051 0.000 0.716 673 K HN 0.625 nan 8.250 nan 0.000 0.444 674 D N 0.457 120.891 120.400 0.057 0.000 2.097 674 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 674 D C 1.909 178.238 176.300 0.048 0.000 0.984 674 D CA 1.140 55.170 54.000 0.051 0.000 0.826 674 D CB 0.076 40.910 40.800 0.056 0.000 0.973 674 D HN 0.163 nan 8.370 nan 0.000 0.460 675 E N 1.230 121.472 120.200 0.070 0.000 2.106 675 E HA -0.086 4.263 4.350 -0.000 0.000 0.192 675 E C 1.871 178.409 176.600 -0.104 0.000 0.984 675 E CA 1.289 57.718 56.400 0.048 0.000 0.806 675 E CB -0.271 29.532 29.700 0.173 0.000 0.750 675 E HN 0.153 nan 8.360 nan 0.000 0.458 676 A N 0.784 123.566 122.820 -0.063 0.000 1.902 676 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 676 A C 2.089 179.589 177.584 -0.141 0.000 1.181 676 A CA 1.803 53.751 52.037 -0.147 0.000 0.623 676 A CB -0.423 18.569 19.000 -0.014 0.000 0.818 676 A HN 0.206 nan 8.150 nan 0.000 0.443 677 K N -0.679 119.685 120.400 -0.060 0.000 2.057 677 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 677 K C 2.156 178.736 176.600 -0.034 0.000 1.049 677 K CA 1.506 57.772 56.287 -0.035 0.000 0.931 677 K CB -0.137 32.367 32.500 0.006 0.000 0.714 677 K HN 0.680 nan 8.250 nan 0.000 0.440 678 E N 1.060 121.242 120.200 -0.031 0.000 2.031 678 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 678 E C 1.980 178.468 176.600 -0.187 0.000 0.994 678 E CA 1.091 57.499 56.400 0.014 0.000 0.800 678 E CB -0.014 29.737 29.700 0.085 0.000 0.752 678 E HN 0.211 nan 8.360 nan 0.000 0.447 679 I N 0.458 120.755 120.570 -0.456 0.000 2.264 679 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 679 I C 2.640 178.515 176.117 -0.404 0.000 1.111 679 I CA 1.013 61.866 61.300 -0.744 0.000 1.382 679 I CB -0.233 37.245 38.000 -0.869 0.000 1.060 679 I HN 0.135 nan 8.210 nan 0.000 0.418 680 S N 0.319 115.866 115.700 -0.256 0.000 2.387 680 S HA -0.174 4.296 4.470 -0.000 0.000 0.226 680 S C 1.671 176.224 174.600 -0.079 0.000 1.026 680 S CA 1.320 59.422 58.200 -0.164 0.000 0.972 680 S CB -0.225 62.904 63.200 -0.120 0.000 0.814 680 S HN 0.381 nan 8.310 nan 0.000 0.477 681 D N 0.338 120.745 120.400 0.010 0.000 2.218 681 D HA -0.066 4.574 4.640 -0.000 0.000 0.204 681 D C 1.457 177.902 176.300 0.242 0.000 0.976 681 D CA 0.753 54.863 54.000 0.183 0.000 0.853 681 D CB -0.300 40.711 40.800 0.353 0.000 0.939 681 D HN 0.498 nan 8.370 nan 0.000 0.481 682 F N 1.179 120.957 119.950 -0.286 0.000 2.149 682 F HA 0.035 4.562 4.527 -0.000 0.000 0.294 682 F C 2.040 177.686 175.800 -0.256 0.000 1.095 682 F CA 0.844 58.499 58.000 -0.575 0.000 1.276 682 F CB -0.291 38.201 39.000 -0.847 0.000 1.023 682 F HN -0.174 nan 8.300 nan 0.000 0.480 683 L N -0.927 120.052 121.223 -0.407 0.000 2.162 683 L HA -0.085 4.255 4.340 -0.000 0.000 0.205 683 L C 2.425 179.132 176.870 -0.272 0.000 1.086 683 L CA 0.931 55.505 54.840 -0.442 0.000 0.778 683 L CB -0.865 40.988 42.059 -0.342 0.000 0.928 683 L HN 0.012 nan 8.230 nan 0.000 0.446 684 S N 0.465 116.067 115.700 -0.163 0.000 2.370 684 S HA -0.110 4.360 4.470 -0.000 0.000 0.226 684 S C -0.540 174.043 174.600 -0.029 0.000 1.033 684 S CA 1.448 59.596 58.200 -0.088 0.000 1.011 684 S CB -1.111 62.060 63.200 -0.048 0.000 0.852 684 S HN 0.292 nan 8.310 nan 0.000 0.457 685 P HA 0.041 nan 4.420 nan 0.000 0.222 685 P C 1.197 178.540 177.300 0.071 0.000 1.147 685 P CA 0.941 64.089 63.100 0.080 0.000 0.790 685 P CB -0.066 31.744 31.700 0.183 0.000 0.780 686 M N -1.908 117.674 119.600 -0.030 0.000 2.447 686 M HA 0.009 4.488 4.480 -0.000 0.000 0.264 686 M C 1.227 177.540 176.300 0.023 0.000 1.095 686 M CA 1.207 56.498 55.300 -0.014 0.000 1.125 686 M CB -0.285 32.213 32.600 -0.171 0.000 1.389 686 M HN -0.074 nan 8.290 nan 0.000 0.459 687 L N 0.219 121.408 121.223 -0.057 0.000 2.685 687 L HA 0.102 4.442 4.340 -0.000 0.000 0.233 687 L C 0.656 177.681 176.870 0.259 0.000 1.173 687 L CA -0.422 54.372 54.840 -0.077 0.000 0.961 687 L CB -0.326 41.568 42.059 -0.274 0.000 1.217 687 L HN 0.158 nan 8.230 nan 0.000 0.478 688 Q N 1.401 121.344 119.800 0.240 0.000 2.239 688 Q HA -0.047 4.293 4.340 -0.000 0.000 0.286 688 Q C 0.913 177.080 176.000 0.279 0.000 1.102 688 Q CA 0.649 56.583 55.803 0.218 0.000 0.936 688 Q CB 0.626 29.472 28.738 0.180 0.000 1.127 688 Q HN 0.376 nan 8.270 nan 0.000 0.380 689 L N 2.065 123.425 121.223 0.229 0.000 2.127 689 L HA -0.087 4.253 4.340 -0.000 0.000 0.211 689 L C 0.910 177.825 176.870 0.075 0.000 1.089 689 L CA 0.890 55.821 54.840 0.152 0.000 0.757 689 L CB -0.177 41.949 42.059 0.111 0.000 0.899 689 L HN 0.657 nan 8.230 nan 0.000 0.434 690 D N 0.806 121.252 120.400 0.078 0.000 2.380 690 D HA 0.083 4.722 4.640 -0.000 0.000 0.230 690 D C -1.499 174.820 176.300 0.032 0.000 1.154 690 D CA -2.131 51.889 54.000 0.034 0.000 0.859 690 D CB 1.426 42.206 40.800 -0.034 0.000 1.045 690 D HN -0.029 nan 8.370 nan 0.000 0.495 691 P HA -0.168 nan 4.420 nan 0.000 0.220 691 P C 0.986 178.356 177.300 0.117 0.000 1.144 691 P CA 0.837 63.987 63.100 0.084 0.000 0.800 691 P CB 0.389 32.159 31.700 0.117 0.000 0.772 692 R N -0.028 120.385 120.500 -0.144 0.000 2.193 692 R HA 0.058 4.397 4.340 -0.000 0.000 0.213 692 R C 2.160 178.450 176.300 -0.016 0.000 1.055 692 R CA 0.842 56.768 56.100 -0.289 0.000 0.995 692 R CB -0.105 29.675 30.300 -0.866 0.000 0.893 692 R HN 0.279 nan 8.270 nan 0.000 0.459 693 K N 0.167 120.580 120.400 0.022 0.000 2.361 693 K HA 0.070 4.389 4.320 -0.000 0.000 0.194 693 K C 0.560 177.262 176.600 0.170 0.000 1.032 693 K CA -0.236 56.086 56.287 0.059 0.000 1.048 693 K CB 0.403 32.911 32.500 0.013 0.000 0.842 693 K HN -0.041 nan 8.250 nan 0.000 0.526 694 R N 1.962 122.643 120.500 0.301 0.000 2.537 694 R HA 0.028 4.368 4.340 -0.000 0.000 0.281 694 R C -0.476 176.090 176.300 0.444 0.000 0.988 694 R CA -0.118 56.216 56.100 0.390 0.000 1.077 694 R CB 0.349 30.912 30.300 0.439 0.000 0.932 694 R HN 0.069 nan 8.270 nan 0.000 0.409 695 A N 4.680 127.676 122.820 0.294 0.000 2.462 695 A HA 0.063 4.383 4.320 -0.000 0.000 0.243 695 A C -0.180 177.558 177.584 0.257 0.000 1.076 695 A CA -0.327 51.823 52.037 0.188 0.000 0.773 695 A CB 0.181 19.276 19.000 0.160 0.000 1.010 695 A HN 0.897 nan 8.150 nan 0.000 0.493 696 D N 1.389 121.778 120.400 -0.018 0.000 2.312 696 D HA 0.380 5.020 4.640 -0.000 0.000 0.248 696 D C 1.034 177.433 176.300 0.164 0.000 1.086 696 D CA 0.135 54.144 54.000 0.014 0.000 0.948 696 D CB 1.437 41.996 40.800 -0.401 0.000 1.162 696 D HN 0.398 nan 8.370 nan 0.000 0.446 697 A N 1.902 124.886 122.820 0.273 0.000 1.883 697 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 697 A C 2.127 179.785 177.584 0.122 0.000 1.186 697 A CA 2.181 54.332 52.037 0.190 0.000 0.624 697 A CB -1.457 17.652 19.000 0.180 0.000 0.822 697 A HN 0.756 nan 8.150 nan 0.000 0.444 698 G N -0.482 108.377 108.800 0.099 0.000 2.553 698 G HA2 -0.107 3.852 3.960 -0.000 0.000 0.218 698 G HA3 -0.107 3.852 3.960 -0.000 0.000 0.218 698 G C 1.609 176.537 174.900 0.047 0.000 1.195 698 G CA 1.475 46.613 45.100 0.064 0.000 0.779 698 G HN 0.800 nan 8.290 nan 0.000 0.577 699 G N 0.672 109.488 108.800 0.027 0.000 2.442 699 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.219 699 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.219 699 G C 1.834 176.755 174.900 0.036 0.000 1.141 699 G CA 0.816 45.923 45.100 0.011 0.000 0.763 699 G HN 0.438 nan 8.290 nan 0.000 0.554 700 L N 0.403 121.680 121.223 0.089 0.000 2.191 700 L HA -0.075 4.265 4.340 -0.000 0.000 0.212 700 L C 2.876 179.898 176.870 0.253 0.000 1.103 700 L CA 0.156 55.106 54.840 0.183 0.000 0.769 700 L CB -0.331 41.824 42.059 0.159 0.000 0.908 700 L HN 0.076 nan 8.230 nan 0.000 0.438 701 V N 0.102 120.107 119.914 0.151 0.000 2.490 701 V HA -0.243 3.876 4.120 -0.000 0.000 0.250 701 V C 1.782 177.919 176.094 0.072 0.000 1.061 701 V CA 1.590 63.957 62.300 0.111 0.000 1.064 701 V CB -0.614 31.245 31.823 0.060 0.000 0.670 701 V HN 0.565 nan 8.190 nan 0.000 0.461 702 N N -1.307 117.423 118.700 0.050 0.000 2.461 702 N HA -0.045 4.695 4.740 -0.000 0.000 0.188 702 N C 0.812 176.311 175.510 -0.020 0.000 1.134 702 N CA 0.160 53.208 53.050 -0.003 0.000 0.878 702 N CB -0.364 38.102 38.487 -0.035 0.000 0.972 702 N HN 0.556 nan 8.380 nan 0.000 0.456 703 H N 3.058 122.108 119.070 -0.034 0.000 2.871 703 H HA 0.020 4.576 4.556 -0.000 0.000 0.355 703 H C -1.263 174.031 175.328 -0.056 0.000 1.092 703 H CA -0.729 55.292 56.048 -0.044 0.000 1.420 703 H CB 1.409 31.252 29.762 0.134 0.000 1.400 703 H HN -0.008 nan 8.280 nan 0.000 0.604 704 P HA -0.151 nan 4.420 nan 0.000 0.222 704 P C 1.531 178.910 177.300 0.132 0.000 1.147 704 P CA 0.866 63.952 63.100 -0.023 0.000 0.790 704 P CB -0.146 31.496 31.700 -0.096 0.000 0.780 705 W N 1.107 122.504 121.300 0.163 0.000 2.392 705 W HA -0.041 4.619 4.660 -0.000 0.000 0.279 705 W C 1.627 177.995 176.519 -0.253 0.000 1.225 705 W CA 1.088 58.350 57.345 -0.139 0.000 1.233 705 W CB -0.665 28.535 29.460 -0.434 0.000 1.122 705 W HN -0.195 nan 8.180 nan 0.000 0.561 706 L N 0.994 122.073 121.223 -0.241 0.000 2.628 706 L HA 0.072 4.412 4.340 -0.000 0.000 0.229 706 L C 2.002 178.741 176.870 -0.218 0.000 1.137 706 L CA 0.173 54.812 54.840 -0.334 0.000 0.909 706 L CB -0.516 41.405 42.059 -0.231 0.000 1.137 706 L HN -0.225 nan 8.230 nan 0.000 0.470 707 K N 1.348 121.652 120.400 -0.160 0.000 2.217 707 K HA -0.147 4.172 4.320 -0.000 0.000 0.202 707 K C 1.311 177.830 176.600 -0.135 0.000 1.051 707 K CA 1.397 57.613 56.287 -0.118 0.000 0.952 707 K CB 0.012 32.464 32.500 -0.082 0.000 0.736 707 K HN 0.354 nan 8.250 nan 0.000 0.453 708 D N -1.086 119.203 120.400 -0.184 0.000 2.424 708 D HA 0.014 4.654 4.640 -0.000 0.000 0.220 708 D C -0.564 175.611 176.300 -0.208 0.000 1.150 708 D CA -0.193 53.703 54.000 -0.172 0.000 0.831 708 D CB -0.408 40.294 40.800 -0.163 0.000 0.981 708 D HN -0.133 nan 8.370 nan 0.000 0.500 709 T N 1.855 116.267 114.554 -0.237 0.000 2.908 709 T HA 0.069 4.419 4.350 -0.000 0.000 0.301 709 T C 0.851 175.455 174.700 -0.160 0.000 1.019 709 T CA -0.132 61.825 62.100 -0.237 0.000 1.152 709 T CB 0.646 69.378 68.868 -0.225 0.000 0.966 709 T HN 0.141 nan 8.240 nan 0.000 0.540 710 L N 3.004 124.138 121.223 -0.148 0.000 2.455 710 L HA 0.305 4.645 4.340 -0.000 0.000 0.272 710 L C 1.712 178.542 176.870 -0.068 0.000 1.174 710 L CA 0.202 54.982 54.840 -0.100 0.000 0.869 710 L CB -0.079 41.924 42.059 -0.093 0.000 1.130 710 L HN 1.041 nan 8.230 nan 0.000 0.474 711 G N 3.494 112.263 108.800 -0.051 0.000 2.189 711 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.267 711 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.267 711 G C 0.471 175.352 174.900 -0.031 0.000 0.975 711 G CA 0.725 45.807 45.100 -0.030 0.000 0.644 711 G HN 0.648 nan 8.290 nan 0.000 0.537 712 M N -1.013 118.556 119.600 -0.051 0.000 3.056 712 M HA 0.292 4.772 4.480 -0.000 0.000 0.457 712 M C 1.184 177.446 176.300 -0.064 0.000 1.407 712 M CA -0.011 55.259 55.300 -0.050 0.000 0.797 712 M CB 0.716 33.281 32.600 -0.059 0.000 1.522 712 M HN 0.049 nan 8.290 nan 0.000 0.531 713 E N 2.217 122.376 120.200 -0.069 0.000 2.055 713 E HA -0.200 4.150 4.350 -0.000 0.000 0.209 713 E C 1.252 177.816 176.600 -0.059 0.000 1.036 713 E CA 1.814 58.170 56.400 -0.073 0.000 0.849 713 E CB 0.031 29.691 29.700 -0.067 0.000 0.767 713 E HN 0.432 nan 8.360 nan 0.000 0.461 714 E N 0.310 120.483 120.200 -0.044 0.000 2.368 714 E HA 0.106 4.456 4.350 -0.000 0.000 0.188 714 E C 0.103 176.687 176.600 -0.028 0.000 1.061 714 E CA 0.003 56.382 56.400 -0.035 0.000 0.933 714 E CB -0.240 29.443 29.700 -0.028 0.000 1.091 714 E HN 0.337 nan 8.360 nan 0.000 0.458 715 I N 2.817 123.369 120.570 -0.030 0.000 2.474 715 I HA 0.137 4.306 4.170 -0.000 0.000 0.287 715 I C 0.869 176.975 176.117 -0.019 0.000 1.048 715 I CA -0.039 61.249 61.300 -0.019 0.000 1.383 715 I CB 0.489 38.479 38.000 -0.018 0.000 1.412 715 I HN 0.033 nan 8.210 nan 0.000 0.531 716 R N 4.018 124.513 120.500 -0.009 0.000 2.781 716 R HA 0.711 5.051 4.340 -0.000 0.000 0.268 716 R C -2.066 174.237 176.300 0.006 0.000 1.047 716 R CA -0.885 55.212 56.100 -0.005 0.000 0.925 716 R CB 1.583 31.876 30.300 -0.012 0.000 1.246 716 R HN 0.228 nan 8.270 nan 0.000 0.456 717 V N 2.157 122.076 119.914 0.009 0.000 2.304 717 V HA 0.261 4.380 4.120 -0.000 0.000 0.278 717 V C -1.895 174.204 176.094 0.009 0.000 1.018 717 V CA -1.745 60.565 62.300 0.017 0.000 0.814 717 V CB 1.397 33.237 31.823 0.028 0.000 1.021 717 V HN 0.715 nan 8.190 nan 0.000 0.440 718 P HA -0.116 nan 4.420 nan 0.000 0.216 718 P C 0.855 178.157 177.300 0.003 0.000 1.153 718 P CA 1.084 64.186 63.100 0.003 0.000 0.848 718 P CB 0.148 31.851 31.700 0.004 0.000 0.787 719 D N -1.381 119.023 120.400 0.007 0.000 2.325 719 D HA 0.004 4.644 4.640 -0.000 0.000 0.234 719 D C 0.191 176.489 176.300 -0.003 0.000 1.122 719 D CA 0.251 54.253 54.000 0.004 0.000 0.850 719 D CB -0.251 40.554 40.800 0.008 0.000 0.921 719 D HN 0.017 nan 8.370 nan 0.000 0.513 720 R N 0.848 121.346 120.500 -0.004 0.000 2.514 720 R HA 0.290 4.630 4.340 -0.000 0.000 0.296 720 R C -0.547 175.744 176.300 -0.015 0.000 1.012 720 R CA -0.529 55.563 56.100 -0.014 0.000 0.897 720 R CB 1.528 31.823 30.300 -0.009 0.000 1.184 720 R HN 0.216 nan 8.270 nan 0.000 0.440 721 E N 2.871 123.060 120.200 -0.018 0.000 2.316 721 E HA 0.064 4.414 4.350 -0.000 0.000 0.275 721 E C -0.391 176.199 176.600 -0.016 0.000 1.029 721 E CA -0.674 55.720 56.400 -0.011 0.000 0.871 721 E CB 0.842 30.544 29.700 0.003 0.000 1.022 721 E HN 0.304 nan 8.360 nan 0.000 0.418 722 L N 5.881 127.075 121.223 -0.048 0.000 2.490 722 L HA -0.059 4.280 4.340 -0.000 0.000 0.274 722 L C -0.384 176.449 176.870 -0.062 0.000 1.201 722 L CA 0.850 55.600 54.840 -0.149 0.000 0.869 722 L CB -0.453 41.430 42.059 -0.292 0.000 1.123 722 L HN 0.897 nan 8.230 nan 0.000 0.484 723 Y N 1.022 121.364 120.300 0.070 0.000 4.894 723 Y HA -0.242 4.307 4.550 -0.000 0.000 0.270 723 Y C 1.284 177.197 175.900 0.022 0.000 0.930 723 Y CA 0.387 58.523 58.100 0.059 0.000 1.814 723 Y CB -1.813 36.676 38.460 0.048 0.000 1.235 723 Y HN 0.882 nan 8.280 nan 0.000 0.480 724 G N 1.207 110.076 108.800 0.115 0.000 2.441 724 G HA2 0.336 4.295 3.960 -0.000 0.000 0.243 724 G HA3 0.336 4.295 3.960 -0.000 0.000 0.243 724 G C 0.071 174.956 174.900 -0.025 0.000 1.281 724 G CA 0.435 45.555 45.100 0.033 0.000 0.854 724 G HN 0.257 nan 8.290 nan 0.000 0.560 725 S N 0.335 116.001 115.700 -0.057 0.000 2.576 725 S HA 0.385 4.855 4.470 -0.000 0.000 0.276 725 S C 1.586 175.950 174.600 -0.392 0.000 1.339 725 S CA 0.138 58.263 58.200 -0.126 0.000 1.039 725 S CB 1.005 64.167 63.200 -0.063 0.000 0.902 725 S HN 0.901 nan 8.310 nan 0.000 0.516 726 G N 1.603 109.864 108.800 -0.898 0.000 3.088 726 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.212 726 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.212 726 G C 1.372 175.470 174.900 -1.337 0.000 1.173 726 G CA 0.376 44.435 45.100 -1.735 0.000 0.779 726 G HN 0.962 nan 8.290 nan 0.000 0.540 727 S N 1.561 116.902 115.700 -0.599 0.000 2.462 727 S HA -0.185 4.285 4.470 -0.000 0.000 0.243 727 S C 1.680 176.328 174.600 0.081 0.000 1.003 727 S CA 1.579 59.819 58.200 0.067 0.000 0.970 727 S CB -0.203 63.090 63.200 0.156 0.000 0.762 727 S HN 0.556 nan 8.310 nan 0.000 0.510 728 D N 0.636 120.988 120.400 -0.080 0.000 2.350 728 D HA 0.102 4.742 4.640 -0.000 0.000 0.213 728 D C 0.523 176.806 176.300 -0.029 0.000 1.031 728 D CA -0.200 53.782 54.000 -0.029 0.000 0.861 728 D CB -0.271 40.497 40.800 -0.052 0.000 0.926 728 D HN 0.468 nan 8.370 nan 0.000 0.520 729 I N 1.851 122.391 120.570 -0.049 0.000 2.441 729 I HA 0.159 4.329 4.170 -0.000 0.000 0.287 729 I C -2.175 173.989 176.117 0.078 0.000 1.049 729 I CA -2.095 59.211 61.300 0.010 0.000 1.381 729 I CB 1.008 39.034 38.000 0.043 0.000 1.409 729 I HN -0.377 nan 8.210 nan 0.000 0.523 730 P HA 0.004 nan 4.420 nan 0.000 0.261 730 P C 0.664 178.022 177.300 0.096 0.000 1.183 730 P CA 0.632 63.724 63.100 -0.014 0.000 0.761 730 P CB 0.449 32.018 31.700 -0.218 0.000 0.785 731 G N 2.659 111.523 108.800 0.107 0.000 2.160 731 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.251 731 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.251 731 G C 0.933 175.844 174.900 0.018 0.000 1.008 731 G CA 0.104 45.247 45.100 0.072 0.000 0.724 731 G HN 0.613 nan 8.290 nan 0.000 0.514 732 W N 0.088 121.303 121.300 -0.142 0.000 2.358 732 W HA -0.032 4.628 4.660 -0.001 0.000 0.303 732 W C 1.684 178.252 176.519 0.082 0.000 1.208 732 W CA 2.002 59.331 57.345 -0.026 0.000 1.274 732 W CB -0.111 29.402 29.460 0.088 0.000 1.138 732 W HN 0.730 nan 8.180 nan 0.000 0.515 733 F N 0.305 120.273 119.950 0.030 0.000 2.798 733 F HA 0.381 4.908 4.527 -0.001 0.000 0.328 733 F C -0.531 175.280 175.800 0.018 0.000 1.098 733 F CA -0.439 57.544 58.000 -0.028 0.000 1.172 733 F CB -0.595 38.441 39.000 0.060 0.000 1.072 733 F HN -0.138 nan 8.300 nan 0.000 0.555 734 E N 0.019 120.033 120.200 -0.309 0.000 2.388 734 E HA 0.193 4.542 4.350 -0.000 0.000 0.280 734 E C -1.447 174.942 176.600 -0.351 0.000 1.019 734 E CA -1.008 55.234 56.400 -0.262 0.000 0.806 734 E CB 1.440 31.027 29.700 -0.189 0.000 1.246 734 E HN 0.227 nan 8.360 nan 0.000 0.443 735 E N 1.452 121.337 120.200 -0.524 0.000 2.414 735 E HA 0.140 4.490 4.350 -0.000 0.000 0.263 735 E C -0.838 175.513 176.600 -0.415 0.000 1.000 735 E CA -0.362 55.602 56.400 -0.726 0.000 0.914 735 E CB 0.969 29.935 29.700 -1.224 0.000 0.948 735 E HN 0.338 nan 8.360 nan 0.000 0.444 736 V N 5.007 124.723 119.914 -0.330 0.000 2.439 736 V HA 0.300 4.420 4.120 -0.000 0.000 0.282 736 V C 0.394 176.342 176.094 -0.245 0.000 1.039 736 V CA -0.350 61.818 62.300 -0.220 0.000 0.913 736 V CB 1.374 33.152 31.823 -0.075 0.000 0.983 736 V HN 0.703 nan 8.190 nan 0.000 0.460 737 R N 0.000 120.397 120.500 -0.172 0.000 2.786 737 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 737 R CA 0.000 56.010 56.100 -0.150 0.000 0.921 737 R CB 0.000 30.227 30.300 -0.122 0.000 0.687 737 R HN 0.000 nan 8.270 nan 0.000 0.535