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 1kfc_1_B DATA FIRST_RESID 2 DATA SEQUENCE TTLLNPYFGE FGGMYVPQIL MPALNQLEEA FVSAQKDPEF QAQFADLLKN DATA SEQUENCE YAGRPTALTK CQNITAGTRT TLYLKREDLL HGGAHKTNQV LGQALLAKRM DATA SEQUENCE GKSEIIAETG AGQHGVASAL ASALLGLKCR IYMGAKDVER QSPNVFRMRL DATA SEQUENCE MGAEVIPVHS GSATLKDACN EALRDWSGSY ETAHYMLGTA AGPHPYPTIV DATA SEQUENCE REFQRMIGEE TKAQILDKEG RLPDAVIACV GGGSNAIGMF ADFINDTSVG DATA SEQUENCE LIGVEPGGHG IETGEHGAPL KHGRVGIYFG MKAPMMQTAD GQIEESYSIS DATA SEQUENCE AGLDFPSVGP QHAYLNSIGR ADYVSITDDE ALEAFKTLCR HEGIIPALES DATA SEQUENCE SHALAHALKM MREQPEKEQL LVVNLSGRGD KDIFTVHDIL KA 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.684 174.700 -0.026 0.000 1.109 2 T CA 0.000 62.080 62.100 -0.033 0.000 1.349 2 T CB 0.000 68.851 68.868 -0.028 0.000 0.612 3 T N -0.735 113.804 114.554 -0.025 0.000 2.843 3 T HA 0.684 5.034 4.350 -0.000 0.000 0.302 3 T C 0.744 175.443 174.700 -0.002 0.000 1.232 3 T CA -0.994 61.106 62.100 0.000 0.000 1.009 3 T CB 1.048 69.919 68.868 0.006 0.000 1.254 3 T HN 0.376 nan 8.240 nan 0.000 0.504 4 L N -0.116 121.124 121.223 0.027 0.000 2.209 4 L HA 0.353 4.693 4.340 -0.000 0.000 0.207 4 L C 0.450 177.329 176.870 0.015 0.000 1.094 4 L CA 0.612 55.461 54.840 0.015 0.000 0.790 4 L CB -0.247 41.824 42.059 0.020 0.000 0.932 4 L HN 0.422 nan 8.230 nan 0.000 0.447 5 L N -0.835 120.420 121.223 0.055 0.000 2.319 5 L HA 0.341 4.681 4.340 -0.000 0.000 0.267 5 L C -0.136 176.633 176.870 -0.168 0.000 1.011 5 L CA -0.900 53.950 54.840 0.016 0.000 0.818 5 L CB 1.164 43.319 42.059 0.160 0.000 1.316 5 L HN -0.081 nan 8.230 nan 0.000 0.432 6 N N 1.966 120.529 118.700 -0.229 0.000 2.438 6 N HA 0.100 4.839 4.740 -0.000 0.000 0.267 6 N C -1.974 173.143 175.510 -0.655 0.000 1.222 6 N CA -1.313 51.528 53.050 -0.347 0.000 0.930 6 N CB 1.245 39.554 38.487 -0.298 0.000 1.083 6 N HN 0.284 nan 8.380 nan 0.000 0.476 7 P HA 0.061 nan 4.420 nan 0.000 0.241 7 P C -0.759 176.107 177.300 -0.723 0.000 1.191 7 P CA 0.843 63.341 63.100 -1.003 0.000 0.771 7 P CB 0.076 31.352 31.700 -0.706 0.000 0.929 8 Y N -1.377 118.633 120.300 -0.483 0.000 2.509 8 Y HA 0.504 5.053 4.550 -0.001 0.000 0.341 8 Y C -0.025 175.481 175.900 -0.657 0.000 1.038 8 Y CA -0.939 56.950 58.100 -0.352 0.000 1.089 8 Y CB 1.247 39.578 38.460 -0.215 0.000 1.241 8 Y HN -0.310 nan 8.280 nan 0.000 0.468 9 F N 1.932 121.905 119.950 0.038 0.000 2.359 9 F HA 0.517 5.044 4.527 -0.000 0.000 0.370 9 F C 0.841 176.487 175.800 -0.257 0.000 1.077 9 F CA -0.345 57.484 58.000 -0.285 0.000 1.136 9 F CB 0.816 39.786 39.000 -0.049 0.000 1.387 9 F HN 0.772 nan 8.300 nan 0.000 0.468 10 G N 2.829 111.424 108.800 -0.343 0.000 2.556 10 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.283 10 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.283 10 G C 1.156 176.039 174.900 -0.029 0.000 1.177 10 G CA 0.518 45.611 45.100 -0.012 0.000 0.978 10 G HN 0.685 nan 8.290 nan 0.000 0.554 11 E N 0.216 120.296 120.200 -0.200 0.000 2.481 11 E HA 0.250 4.600 4.350 -0.000 0.000 0.195 11 E C 0.251 176.743 176.600 -0.180 0.000 1.047 11 E CA 0.201 56.385 56.400 -0.361 0.000 0.867 11 E CB 0.010 29.369 29.700 -0.568 0.000 0.858 11 E HN 0.364 nan 8.360 nan 0.000 0.513 12 F N 0.929 121.118 119.950 0.398 0.000 2.399 12 F HA 0.588 5.115 4.527 -0.000 0.000 0.334 12 F C 1.257 177.290 175.800 0.389 0.000 1.097 12 F CA 0.329 58.565 58.000 0.395 0.000 1.076 12 F CB 1.833 41.017 39.000 0.306 0.000 1.162 12 F HN 0.131 nan 8.300 nan 0.000 0.495 13 G N 0.597 109.635 108.800 0.397 0.000 2.348 13 G HA2 0.448 4.407 3.960 -0.000 0.000 0.199 13 G HA3 0.448 4.407 3.960 -0.000 0.000 0.199 13 G C -0.089 174.649 174.900 -0.270 0.000 1.235 13 G CA -0.037 45.102 45.100 0.066 0.000 1.264 13 G HN 1.859 nan 8.290 nan 0.000 0.543 14 G N -1.186 107.072 108.800 -0.904 0.000 2.660 14 G HA2 0.332 4.291 3.960 -0.000 0.000 0.247 14 G HA3 0.332 4.291 3.960 -0.000 0.000 0.247 14 G C -0.119 174.616 174.900 -0.274 0.000 1.328 14 G CA 0.441 45.051 45.100 -0.817 0.000 0.884 14 G HN 1.590 nan 8.290 nan 0.000 0.531 15 M N 0.276 119.683 119.600 -0.322 0.000 2.389 15 M HA 0.318 4.798 4.480 -0.000 0.000 0.206 15 M C -1.066 175.108 176.300 -0.210 0.000 0.976 15 M CA -0.088 55.113 55.300 -0.166 0.000 0.648 15 M CB 1.240 33.765 32.600 -0.125 0.000 1.474 15 M HN 0.421 nan 8.290 nan 0.000 0.398 16 Y N 1.656 121.950 120.300 -0.011 0.000 2.735 16 Y HA 0.362 4.912 4.550 -0.000 0.000 0.354 16 Y C 0.427 176.329 175.900 0.003 0.000 1.288 16 Y CA -0.695 57.413 58.100 0.014 0.000 1.836 16 Y CB -0.082 38.401 38.460 0.039 0.000 1.920 16 Y HN 0.313 nan 8.280 nan 0.000 0.438 17 V N -1.452 118.506 119.914 0.073 0.000 2.960 17 V HA 0.743 4.862 4.120 -0.000 0.000 0.315 17 V C -2.578 173.532 176.094 0.027 0.000 1.087 17 V CA -3.343 58.987 62.300 0.049 0.000 0.982 17 V CB 1.603 33.438 31.823 0.020 0.000 1.039 17 V HN 0.079 nan 8.190 nan 0.000 0.437 18 P HA 0.161 nan 4.420 nan 0.000 0.267 18 P C 0.472 177.759 177.300 -0.022 0.000 1.200 18 P CA 0.104 63.212 63.100 0.013 0.000 0.772 18 P CB 0.570 32.279 31.700 0.015 0.000 0.855 19 Q N 2.413 122.201 119.800 -0.020 0.000 2.133 19 Q HA -0.207 4.133 4.340 -0.000 0.000 0.208 19 Q C 1.653 177.615 176.000 -0.065 0.000 0.991 19 Q CA 1.668 57.447 55.803 -0.039 0.000 0.867 19 Q CB -0.932 27.792 28.738 -0.024 0.000 0.911 19 Q HN 0.564 nan 8.270 nan 0.000 0.417 20 I N -0.671 119.868 120.570 -0.051 0.000 2.530 20 I HA -0.229 3.941 4.170 -0.000 0.000 0.257 20 I C 1.279 177.298 176.117 -0.164 0.000 1.179 20 I CA 0.884 62.148 61.300 -0.060 0.000 1.440 20 I CB 0.139 38.131 38.000 -0.013 0.000 1.087 20 I HN 0.276 nan 8.210 nan 0.000 0.440 21 L N -0.271 120.833 121.223 -0.198 0.000 2.567 21 L HA -0.012 4.327 4.340 -0.000 0.000 0.225 21 L C 2.201 178.844 176.870 -0.379 0.000 1.119 21 L CA -0.145 54.480 54.840 -0.358 0.000 0.871 21 L CB -0.082 41.853 42.059 -0.206 0.000 1.036 21 L HN 0.234 nan 8.230 nan 0.000 0.459 22 M N -0.025 119.429 119.600 -0.243 0.000 2.117 22 M HA -0.111 4.369 4.480 -0.000 0.000 0.262 22 M C -0.268 175.881 176.300 -0.253 0.000 1.065 22 M CA 1.870 57.050 55.300 -0.199 0.000 1.114 22 M CB -1.982 30.544 32.600 -0.125 0.000 1.361 22 M HN 0.024 nan 8.290 nan 0.000 0.408 23 P HA -0.065 nan 4.420 nan 0.000 0.218 23 P C 1.294 178.349 177.300 -0.409 0.000 1.149 23 P CA 1.774 64.707 63.100 -0.280 0.000 0.817 23 P CB -0.144 31.437 31.700 -0.198 0.000 0.785 24 A N -0.637 121.696 122.820 -0.813 0.000 1.898 24 A HA -0.149 4.170 4.320 -0.000 0.000 0.216 24 A C 2.147 179.548 177.584 -0.304 0.000 1.181 24 A CA 1.364 52.912 52.037 -0.815 0.000 0.620 24 A CB -1.585 16.436 19.000 -1.631 0.000 0.819 24 A HN 0.113 nan 8.150 nan 0.000 0.442 25 L N -0.718 120.359 121.223 -0.245 0.000 2.093 25 L HA -0.189 4.150 4.340 -0.000 0.000 0.208 25 L C 2.300 179.114 176.870 -0.094 0.000 1.085 25 L CA 1.633 56.432 54.840 -0.068 0.000 0.755 25 L CB -0.684 41.349 42.059 -0.043 0.000 0.904 25 L HN 0.476 nan 8.230 nan 0.000 0.435 26 N N -0.559 118.079 118.700 -0.104 0.000 2.142 26 N HA -0.238 4.502 4.740 -0.000 0.000 0.186 26 N C 1.890 177.371 175.510 -0.049 0.000 1.023 26 N CA 0.842 53.852 53.050 -0.067 0.000 0.852 26 N CB -0.053 38.397 38.487 -0.061 0.000 0.998 26 N HN 0.346 nan 8.380 nan 0.000 0.424 27 Q N 0.870 120.643 119.800 -0.045 0.000 2.061 27 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 27 Q C 2.120 178.129 176.000 0.016 0.000 0.984 27 Q CA 1.279 57.083 55.803 0.003 0.000 0.846 27 Q CB -0.108 28.656 28.738 0.043 0.000 0.902 27 Q HN 0.322 nan 8.270 nan 0.000 0.421 28 L N 1.236 122.473 121.223 0.025 0.000 2.017 28 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 28 L C 2.289 179.123 176.870 -0.060 0.000 1.073 28 L CA 2.310 57.155 54.840 0.009 0.000 0.745 28 L CB -0.698 41.374 42.059 0.022 0.000 0.894 28 L HN 0.366 nan 8.230 nan 0.000 0.432 29 E N -0.534 119.602 120.200 -0.107 0.000 2.085 29 E HA -0.321 4.029 4.350 -0.000 0.000 0.194 29 E C 2.110 178.715 176.600 0.007 0.000 0.994 29 E CA 1.572 57.917 56.400 -0.091 0.000 0.801 29 E CB -0.167 29.465 29.700 -0.112 0.000 0.743 29 E HN 0.718 nan 8.360 nan 0.000 0.453 30 E N -0.095 120.097 120.200 -0.013 0.000 2.077 30 E HA -0.205 4.144 4.350 -0.000 0.000 0.193 30 E C 1.936 178.515 176.600 -0.036 0.000 0.989 30 E CA 1.133 57.522 56.400 -0.019 0.000 0.800 30 E CB -0.175 29.515 29.700 -0.018 0.000 0.746 30 E HN 0.326 nan 8.360 nan 0.000 0.452 31 A N 0.522 123.327 122.820 -0.025 0.000 1.933 31 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 31 A C 2.003 179.526 177.584 -0.101 0.000 1.175 31 A CA 1.292 53.296 52.037 -0.054 0.000 0.628 31 A CB -0.877 18.108 19.000 -0.026 0.000 0.814 31 A HN 0.529 nan 8.150 nan 0.000 0.444 32 F N 0.885 120.714 119.950 -0.202 0.000 2.102 32 F HA -0.161 4.366 4.527 -0.001 0.000 0.298 32 F C 2.218 177.886 175.800 -0.219 0.000 1.105 32 F CA 1.999 59.851 58.000 -0.246 0.000 1.239 32 F CB -0.507 38.329 39.000 -0.273 0.000 0.991 32 F HN 0.020 nan 8.300 nan 0.000 0.474 33 V N -0.582 119.154 119.914 -0.297 0.000 2.407 33 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 33 V C 2.687 178.586 176.094 -0.326 0.000 1.055 33 V CA 2.018 64.108 62.300 -0.351 0.000 1.049 33 V CB -1.067 30.680 31.823 -0.128 0.000 0.662 33 V HN 0.526 nan 8.190 nan 0.000 0.455 34 S N -0.239 115.314 115.700 -0.246 0.000 2.355 34 S HA -0.156 4.314 4.470 -0.000 0.000 0.222 34 S C 2.158 176.590 174.600 -0.279 0.000 1.031 34 S CA 1.541 59.618 58.200 -0.204 0.000 0.993 34 S CB -0.313 62.802 63.200 -0.140 0.000 0.859 34 S HN 0.609 nan 8.310 nan 0.000 0.453 35 A N 1.180 123.735 122.820 -0.440 0.000 1.933 35 A HA -0.092 4.227 4.320 -0.000 0.000 0.218 35 A C 2.169 179.447 177.584 -0.510 0.000 1.175 35 A CA 1.433 53.053 52.037 -0.695 0.000 0.628 35 A CB -0.680 17.474 19.000 -1.411 0.000 0.814 35 A HN 0.564 nan 8.150 nan 0.000 0.444 36 Q N -0.158 119.326 119.800 -0.527 0.000 2.291 36 Q HA -0.082 4.258 4.340 -0.000 0.000 0.206 36 Q C 1.297 177.199 176.000 -0.164 0.000 0.976 36 Q CA 1.304 56.904 55.803 -0.339 0.000 0.875 36 Q CB -0.187 28.219 28.738 -0.553 0.000 0.927 36 Q HN 0.714 nan 8.270 nan 0.000 0.450 37 K N 0.423 120.722 120.400 -0.168 0.000 2.374 37 K HA 0.025 4.344 4.320 -0.000 0.000 0.196 37 K C -0.002 176.574 176.600 -0.040 0.000 1.023 37 K CA -0.114 56.121 56.287 -0.086 0.000 1.103 37 K CB 0.511 32.957 32.500 -0.091 0.000 0.848 37 K HN -0.038 nan 8.250 nan 0.000 0.528 38 D N 1.887 122.268 120.400 -0.031 0.000 2.380 38 D HA 0.060 4.700 4.640 -0.000 0.000 0.230 38 D C -1.531 174.825 176.300 0.094 0.000 1.154 38 D CA -2.482 51.535 54.000 0.029 0.000 0.859 38 D CB 1.461 42.283 40.800 0.036 0.000 1.045 38 D HN -0.076 nan 8.370 nan 0.000 0.495 39 P HA -0.148 nan 4.420 nan 0.000 0.219 39 P C 0.791 178.145 177.300 0.089 0.000 1.146 39 P CA 0.989 64.133 63.100 0.074 0.000 0.808 39 P CB 0.598 32.324 31.700 0.043 0.000 0.779 40 E N -1.116 119.138 120.200 0.091 0.000 2.107 40 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 40 E C 1.908 178.573 176.600 0.109 0.000 0.982 40 E CA 0.651 57.099 56.400 0.078 0.000 0.809 40 E CB -0.547 29.192 29.700 0.064 0.000 0.756 40 E HN 0.205 nan 8.360 nan 0.000 0.459 41 F N 2.036 121.993 119.950 0.012 0.000 2.146 41 F HA -0.200 4.326 4.527 -0.000 0.000 0.298 41 F C 2.283 178.122 175.800 0.065 0.000 1.096 41 F CA 1.271 59.281 58.000 0.016 0.000 1.275 41 F CB 0.101 39.100 39.000 -0.001 0.000 1.008 41 F HN -0.109 nan 8.300 nan 0.000 0.480 42 Q N 0.607 120.606 119.800 0.333 0.000 2.124 42 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 42 Q C 2.494 178.553 176.000 0.098 0.000 0.977 42 Q CA 1.542 57.500 55.803 0.259 0.000 0.850 42 Q CB -1.164 27.702 28.738 0.213 0.000 0.901 42 Q HN 0.551 nan 8.270 nan 0.000 0.429 43 A N 0.651 123.502 122.820 0.052 0.000 1.930 43 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 43 A C 2.088 179.653 177.584 -0.033 0.000 1.175 43 A CA 1.575 53.615 52.037 0.005 0.000 0.627 43 A CB -0.471 18.534 19.000 0.007 0.000 0.815 43 A HN 0.414 nan 8.150 nan 0.000 0.443 44 Q N -1.836 117.922 119.800 -0.071 0.000 2.079 44 Q HA -0.147 4.192 4.340 -0.000 0.000 0.200 44 Q C 1.855 177.795 176.000 -0.101 0.000 0.974 44 Q CA 1.516 57.250 55.803 -0.115 0.000 0.840 44 Q CB -0.252 28.375 28.738 -0.184 0.000 0.898 44 Q HN 0.587 nan 8.270 nan 0.000 0.430 45 F N 0.894 120.617 119.950 -0.378 0.000 2.102 45 F HA -0.070 4.456 4.527 -0.000 0.000 0.298 45 F C 2.039 177.733 175.800 -0.177 0.000 1.105 45 F CA 1.333 59.120 58.000 -0.356 0.000 1.239 45 F CB -0.970 37.758 39.000 -0.453 0.000 0.991 45 F HN 0.147 nan 8.300 nan 0.000 0.474 46 A N -0.184 122.543 122.820 -0.155 0.000 1.908 46 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 46 A C 1.978 179.484 177.584 -0.130 0.000 1.181 46 A CA 2.085 53.997 52.037 -0.207 0.000 0.627 46 A CB -1.306 17.628 19.000 -0.110 0.000 0.818 46 A HN 0.491 nan 8.150 nan 0.000 0.445 47 D N -0.279 120.074 120.400 -0.078 0.000 2.097 47 D HA -0.129 4.511 4.640 -0.000 0.000 0.195 47 D C 1.842 178.123 176.300 -0.032 0.000 0.989 47 D CA 1.387 55.357 54.000 -0.050 0.000 0.827 47 D CB -0.195 40.580 40.800 -0.043 0.000 0.966 47 D HN 0.423 nan 8.370 nan 0.000 0.456 48 L N -0.099 121.108 121.223 -0.026 0.000 2.046 48 L HA -0.124 4.215 4.340 -0.000 0.000 0.208 48 L C 2.615 179.524 176.870 0.065 0.000 1.077 48 L CA 0.611 55.466 54.840 0.026 0.000 0.747 48 L CB -0.456 41.612 42.059 0.016 0.000 0.896 48 L HN 0.203 nan 8.230 nan 0.000 0.432 49 L N -0.130 121.067 121.223 -0.043 0.000 2.042 49 L HA -0.253 4.086 4.340 -0.000 0.000 0.210 49 L C 2.713 179.560 176.870 -0.038 0.000 1.076 49 L CA 1.473 56.269 54.840 -0.074 0.000 0.749 49 L CB -0.496 41.400 42.059 -0.272 0.000 0.893 49 L HN 0.288 nan 8.230 nan 0.000 0.432 50 K N 0.141 120.512 120.400 -0.049 0.000 1.995 50 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 50 K C 1.802 178.393 176.600 -0.014 0.000 1.041 50 K CA 1.323 57.589 56.287 -0.035 0.000 0.942 50 K CB 0.058 32.533 32.500 -0.041 0.000 0.731 50 K HN 0.247 nan 8.250 nan 0.000 0.439 51 N N -0.552 118.150 118.700 0.003 0.000 2.446 51 N HA -0.106 4.633 4.740 -0.000 0.000 0.179 51 N C 1.236 176.773 175.510 0.045 0.000 1.054 51 N CA 0.772 53.831 53.050 0.013 0.000 0.905 51 N CB 0.183 38.676 38.487 0.011 0.000 0.973 51 N HN 0.322 nan 8.380 nan 0.000 0.448 52 Y N 0.449 120.702 120.300 -0.077 0.000 2.594 52 Y HA 0.406 4.955 4.550 -0.000 0.000 0.283 52 Y C 2.094 177.924 175.900 -0.118 0.000 1.140 52 Y CA 0.513 58.546 58.100 -0.112 0.000 1.261 52 Y CB -0.135 38.272 38.460 -0.087 0.000 1.358 52 Y HN -0.054 nan 8.280 nan 0.000 0.513 53 A N -0.389 122.434 122.820 0.004 0.000 2.081 53 A HA 0.379 4.699 4.320 -0.000 0.000 0.214 53 A C 1.769 179.332 177.584 -0.035 0.000 1.158 53 A CA 1.036 53.060 52.037 -0.020 0.000 0.724 53 A CB -0.950 18.120 19.000 0.116 0.000 0.826 53 A HN 1.019 nan 8.150 nan 0.000 0.463 54 G N -0.944 107.832 108.800 -0.041 0.000 2.138 54 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.193 54 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.193 54 G C 0.175 175.066 174.900 -0.015 0.000 0.998 54 G CA -0.019 45.061 45.100 -0.032 0.000 0.668 54 G HN 0.538 nan 8.290 nan 0.000 0.516 55 R N 0.902 121.391 120.500 -0.018 0.000 2.582 55 R HA 0.417 4.757 4.340 -0.000 0.000 0.271 55 R C -2.030 174.256 176.300 -0.024 0.000 1.078 55 R CA -1.021 55.067 56.100 -0.020 0.000 1.127 55 R CB 0.560 30.835 30.300 -0.042 0.000 1.038 55 R HN 0.225 nan 8.270 nan 0.000 0.500 56 P HA 0.048 nan 4.420 nan 0.000 0.277 56 P C -0.469 176.835 177.300 0.007 0.000 1.240 56 P CA -0.349 62.748 63.100 -0.006 0.000 0.798 56 P CB 0.859 32.556 31.700 -0.005 0.000 0.979 57 T N -1.464 113.101 114.554 0.019 0.000 2.913 57 T HA 0.600 4.950 4.350 -0.000 0.000 0.287 57 T C 0.486 175.207 174.700 0.035 0.000 1.008 57 T CA -0.775 61.342 62.100 0.029 0.000 1.067 57 T CB 0.659 69.552 68.868 0.041 0.000 0.996 57 T HN 0.533 nan 8.240 nan 0.000 0.513 58 A N 1.507 124.350 122.820 0.038 0.000 2.386 58 A HA 0.556 4.875 4.320 -0.000 0.000 0.246 58 A C -0.202 177.423 177.584 0.068 0.000 1.089 58 A CA -0.639 51.427 52.037 0.048 0.000 0.790 58 A CB -0.131 18.896 19.000 0.045 0.000 1.042 58 A HN 0.926 nan 8.150 nan 0.000 0.497 59 L N 1.162 122.438 121.223 0.089 0.000 2.345 59 L HA 0.491 4.830 4.340 -0.000 0.000 0.274 59 L C -0.315 176.688 176.870 0.222 0.000 0.999 59 L CA 0.286 55.210 54.840 0.139 0.000 0.849 59 L CB 1.650 43.759 42.059 0.084 0.000 1.220 59 L HN 0.618 nan 8.230 nan 0.000 0.422 60 T N 4.299 118.971 114.554 0.198 0.000 2.767 60 T HA 0.310 4.660 4.350 -0.000 0.000 0.284 60 T C -0.235 174.485 174.700 0.032 0.000 0.973 60 T CA -0.444 61.727 62.100 0.119 0.000 0.996 60 T CB 0.999 69.898 68.868 0.050 0.000 0.927 60 T HN 0.461 nan 8.240 nan 0.000 0.456 61 K N 1.733 122.047 120.400 -0.144 0.000 2.249 61 K HA 0.321 4.641 4.320 -0.000 0.000 0.280 61 K C -0.765 175.666 176.600 -0.281 0.000 1.033 61 K CA -0.552 55.394 56.287 -0.569 0.000 0.946 61 K CB 0.392 32.514 32.500 -0.630 0.000 1.005 61 K HN 0.608 nan 8.250 nan 0.000 0.469 62 C N 5.208 124.345 119.300 -0.271 0.000 2.503 62 C HA 0.207 4.666 4.460 -0.000 0.000 0.356 62 C C 1.123 176.032 174.990 -0.135 0.000 1.168 62 C CA -0.659 58.271 59.018 -0.146 0.000 1.655 62 C CB -0.701 26.979 27.740 -0.100 0.000 1.660 62 C HN 0.945 nan 8.230 nan 0.000 0.484 63 Q N 0.764 120.489 119.800 -0.125 0.000 2.170 63 Q HA -0.146 4.194 4.340 -0.000 0.000 0.203 63 Q C 1.657 177.612 176.000 -0.074 0.000 0.976 63 Q CA 1.272 57.016 55.803 -0.099 0.000 0.858 63 Q CB 0.078 28.768 28.738 -0.080 0.000 0.907 63 Q HN 0.657 nan 8.270 nan 0.000 0.433 64 N N 0.849 119.518 118.700 -0.053 0.000 2.188 64 N HA -0.075 4.665 4.740 -0.000 0.000 0.184 64 N C 1.701 177.152 175.510 -0.100 0.000 1.018 64 N CA 0.977 54.004 53.050 -0.039 0.000 0.858 64 N CB -0.057 38.450 38.487 0.034 0.000 0.989 64 N HN 0.274 nan 8.380 nan 0.000 0.426 65 I N 0.741 121.254 120.570 -0.095 0.000 2.315 65 I HA -0.178 3.992 4.170 -0.000 0.000 0.248 65 I C 1.744 177.780 176.117 -0.134 0.000 1.117 65 I CA 1.274 62.490 61.300 -0.139 0.000 1.404 65 I CB -0.271 37.681 38.000 -0.081 0.000 1.071 65 I HN 0.241 nan 8.210 nan 0.000 0.419 66 T N -1.479 113.012 114.554 -0.105 0.000 3.086 66 T HA 0.371 4.721 4.350 -0.000 0.000 0.250 66 T C 0.879 175.530 174.700 -0.081 0.000 1.074 66 T CA -0.090 61.956 62.100 -0.091 0.000 0.988 66 T CB -0.214 68.605 68.868 -0.082 0.000 0.988 66 T HN 0.181 nan 8.240 nan 0.000 0.530 67 A N 0.788 123.557 122.820 -0.085 0.000 2.584 67 A HA 0.457 4.776 4.320 -0.000 0.000 0.239 67 A C 1.774 179.321 177.584 -0.062 0.000 1.043 67 A CA 0.506 52.502 52.037 -0.068 0.000 0.756 67 A CB -1.173 17.787 19.000 -0.067 0.000 0.963 67 A HN 1.586 nan 8.150 nan 0.000 0.511 68 G N 1.334 110.105 108.800 -0.047 0.000 2.176 68 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.253 68 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.253 68 G C 0.573 175.449 174.900 -0.040 0.000 0.979 68 G CA 1.223 46.298 45.100 -0.041 0.000 0.641 68 G HN 2.432 nan 8.290 nan 0.000 0.530 69 T N -3.445 111.083 114.554 -0.043 0.000 2.910 69 T HA 0.718 5.068 4.350 -0.000 0.000 0.287 69 T C 0.681 175.360 174.700 -0.034 0.000 1.050 69 T CA -0.545 61.532 62.100 -0.040 0.000 1.011 69 T CB 1.692 70.532 68.868 -0.047 0.000 1.195 69 T HN 0.111 nan 8.240 nan 0.000 0.540 70 R N 0.079 120.561 120.500 -0.030 0.000 2.426 70 R HA 0.232 4.571 4.340 -0.000 0.000 0.263 70 R C -0.095 176.191 176.300 -0.022 0.000 0.961 70 R CA -0.190 55.896 56.100 -0.023 0.000 1.086 70 R CB 0.099 30.388 30.300 -0.018 0.000 1.186 70 R HN 0.560 nan 8.270 nan 0.000 0.537 71 T N 0.948 115.484 114.554 -0.031 0.000 2.806 71 T HA 0.200 4.550 4.350 -0.000 0.000 0.290 71 T C 0.080 174.761 174.700 -0.032 0.000 0.966 71 T CA 0.182 62.265 62.100 -0.029 0.000 1.060 71 T CB 1.886 70.730 68.868 -0.040 0.000 0.927 71 T HN -0.089 nan 8.240 nan 0.000 0.485 72 T N 4.023 118.569 114.554 -0.013 0.000 2.770 72 T HA 0.549 4.899 4.350 -0.000 0.000 0.283 72 T C -0.895 173.800 174.700 -0.008 0.000 0.988 72 T CA -0.556 61.530 62.100 -0.023 0.000 0.957 72 T CB 0.791 69.681 68.868 0.037 0.000 0.930 72 T HN 0.313 nan 8.240 nan 0.000 0.443 73 L N 4.566 125.734 121.223 -0.091 0.000 2.356 73 L HA 0.664 5.004 4.340 -0.000 0.000 0.277 73 L C -1.806 174.971 176.870 -0.155 0.000 0.996 73 L CA -0.648 54.163 54.840 -0.048 0.000 0.822 73 L CB 0.879 42.904 42.059 -0.055 0.000 1.256 73 L HN 0.565 nan 8.230 nan 0.000 0.413 74 Y N 4.554 124.851 120.300 -0.004 0.000 2.509 74 Y HA 0.667 5.217 4.550 -0.000 0.000 0.341 74 Y C -0.556 175.350 175.900 0.010 0.000 1.038 74 Y CA -0.664 57.439 58.100 0.005 0.000 1.089 74 Y CB 2.005 40.472 38.460 0.011 0.000 1.241 74 Y HN 0.398 nan 8.280 nan 0.000 0.468 75 L N 3.176 124.500 121.223 0.168 0.000 2.325 75 L HA 0.444 4.784 4.340 -0.000 0.000 0.281 75 L C -0.570 176.371 176.870 0.119 0.000 1.004 75 L CA -1.225 53.680 54.840 0.108 0.000 0.823 75 L CB 1.567 43.661 42.059 0.059 0.000 1.236 75 L HN 0.397 nan 8.230 nan 0.000 0.415 76 K N 3.776 124.237 120.400 0.103 0.000 2.349 76 K HA 0.156 4.476 4.320 -0.000 0.000 0.288 76 K C 0.012 176.656 176.600 0.075 0.000 1.058 76 K CA -0.080 56.262 56.287 0.091 0.000 0.953 76 K CB 0.509 33.063 32.500 0.090 0.000 0.997 76 K HN 0.288 nan 8.250 nan 0.000 0.477 77 R N 4.522 125.063 120.500 0.069 0.000 4.496 77 R HA 0.051 4.391 4.340 -0.000 0.000 0.211 77 R C -0.133 176.202 176.300 0.059 0.000 1.738 77 R CA -0.145 55.989 56.100 0.058 0.000 1.528 77 R CB 0.049 30.378 30.300 0.049 0.000 1.414 77 R HN 0.657 nan 8.270 nan 0.000 0.812 78 E N 1.107 121.350 120.200 0.071 0.000 2.409 78 E HA -0.154 4.196 4.350 -0.000 0.000 0.198 78 E C 1.097 177.745 176.600 0.080 0.000 1.024 78 E CA 0.794 57.248 56.400 0.089 0.000 0.861 78 E CB 0.171 29.948 29.700 0.130 0.000 0.788 78 E HN 0.523 nan 8.360 nan 0.000 0.521 79 D N 0.316 120.755 120.400 0.065 0.000 2.264 79 D HA -0.169 4.470 4.640 -0.000 0.000 0.208 79 D C 1.672 177.994 176.300 0.037 0.000 0.966 79 D CA 0.500 54.532 54.000 0.052 0.000 0.864 79 D CB -0.311 40.514 40.800 0.041 0.000 0.933 79 D HN 0.262 nan 8.370 nan 0.000 0.499 80 L N -0.221 121.024 121.223 0.036 0.000 2.591 80 L HA 0.160 4.499 4.340 -0.000 0.000 0.228 80 L C 0.809 177.696 176.870 0.029 0.000 1.133 80 L CA -0.501 54.356 54.840 0.027 0.000 0.880 80 L CB -0.040 42.034 42.059 0.025 0.000 1.033 80 L HN 0.012 nan 8.230 nan 0.000 0.450 81 L N 0.016 121.260 121.223 0.036 0.000 2.439 81 L HA 0.102 4.442 4.340 -0.000 0.000 0.269 81 L C 0.539 177.430 176.870 0.035 0.000 1.179 81 L CA -0.049 54.816 54.840 0.040 0.000 0.828 81 L CB 0.293 42.383 42.059 0.050 0.000 1.106 81 L HN 0.053 nan 8.230 nan 0.000 0.467 82 H N 3.319 122.343 119.070 -0.076 0.000 3.094 82 H HA 0.365 4.921 4.556 -0.001 0.000 0.320 82 H C 1.054 176.339 175.328 -0.072 0.000 1.000 82 H CA 0.866 56.839 56.048 -0.125 0.000 1.413 82 H CB 0.347 29.946 29.762 -0.272 0.000 1.405 82 H HN 0.774 nan 8.280 nan 0.000 0.586 83 G N 2.481 110.971 108.800 -0.515 0.000 2.254 83 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.225 83 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.225 83 G C 1.249 176.055 174.900 -0.156 0.000 1.003 83 G CA 0.600 45.471 45.100 -0.383 0.000 0.622 83 G HN 1.836 nan 8.290 nan 0.000 0.507 84 G N -0.835 107.913 108.800 -0.086 0.000 2.157 84 G HA2 0.357 4.317 3.960 -0.000 0.000 0.248 84 G HA3 0.357 4.317 3.960 -0.000 0.000 0.248 84 G C 0.598 175.505 174.900 0.012 0.000 0.979 84 G CA 1.177 46.265 45.100 -0.020 0.000 0.650 84 G HN 2.555 nan 8.290 nan 0.000 0.529 85 A N -1.007 121.813 122.820 0.000 0.000 2.610 85 A HA 0.721 5.041 4.320 -0.000 0.000 0.291 85 A C 0.807 178.397 177.584 0.011 0.000 1.086 85 A CA 0.530 52.594 52.037 0.046 0.000 0.677 85 A CB 0.171 19.179 19.000 0.014 0.000 1.278 85 A HN 1.150 nan 8.150 nan 0.000 0.414 86 H N 0.526 119.618 119.070 0.036 0.000 2.518 86 H HA -0.038 4.517 4.556 -0.001 0.000 0.289 86 H C 0.922 176.292 175.328 0.069 0.000 1.051 86 H CA 1.617 57.695 56.048 0.050 0.000 1.280 86 H CB -0.161 29.628 29.762 0.044 0.000 1.380 86 H HN 0.701 nan 8.280 nan 0.000 0.566 87 K N 0.434 120.416 120.400 -0.696 0.000 2.152 87 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 87 K C 2.033 178.584 176.600 -0.081 0.000 1.048 87 K CA 1.681 57.727 56.287 -0.402 0.000 0.933 87 K CB -0.053 32.292 32.500 -0.258 0.000 0.721 87 K HN 0.300 nan 8.250 nan 0.000 0.447 88 T N 1.612 116.137 114.554 -0.047 0.000 2.803 88 T HA -0.124 4.226 4.350 -0.000 0.000 0.269 88 T C 1.489 176.262 174.700 0.122 0.000 1.052 88 T CA 1.242 63.370 62.100 0.046 0.000 1.136 88 T CB -0.232 68.666 68.868 0.050 0.000 0.864 88 T HN 0.257 nan 8.240 nan 0.000 0.467 89 N N 1.812 120.591 118.700 0.132 0.000 2.043 89 N HA -0.155 4.585 4.740 -0.000 0.000 0.193 89 N C 2.102 177.802 175.510 0.318 0.000 1.037 89 N CA 1.782 54.961 53.050 0.213 0.000 0.851 89 N CB -0.483 38.129 38.487 0.207 0.000 1.027 89 N HN 0.657 nan 8.380 nan 0.000 0.422 90 Q N 0.955 120.917 119.800 0.271 0.000 2.245 90 Q HA 0.004 4.344 4.340 -0.000 0.000 0.201 90 Q C 1.885 178.010 176.000 0.208 0.000 0.955 90 Q CA 1.004 56.997 55.803 0.316 0.000 0.870 90 Q CB -0.494 28.433 28.738 0.316 0.000 0.945 90 Q HN 0.289 nan 8.270 nan 0.000 0.461 91 V N -1.484 118.523 119.914 0.155 0.000 2.548 91 V HA -0.092 4.028 4.120 -0.000 0.000 0.249 91 V C 2.082 178.198 176.094 0.038 0.000 1.055 91 V CA 1.192 63.556 62.300 0.106 0.000 1.065 91 V CB -0.731 31.123 31.823 0.052 0.000 0.681 91 V HN 0.351 nan 8.190 nan 0.000 0.462 92 L N 1.304 122.559 121.223 0.054 0.000 2.093 92 L HA 0.082 4.421 4.340 -0.000 0.000 0.208 92 L C 2.840 179.530 176.870 -0.299 0.000 1.085 92 L CA 1.651 56.486 54.840 -0.008 0.000 0.755 92 L CB -1.129 41.031 42.059 0.169 0.000 0.904 92 L HN 0.478 nan 8.230 nan 0.000 0.435 93 G N -1.093 107.317 108.800 -0.650 0.000 2.402 93 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.216 93 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.216 93 G C 1.504 176.038 174.900 -0.609 0.000 1.162 93 G CA 0.191 44.300 45.100 -1.652 0.000 0.777 93 G HN 0.336 nan 8.290 nan 0.000 0.539 94 Q N 0.113 119.863 119.800 -0.084 0.000 2.170 94 Q HA -0.011 4.329 4.340 -0.000 0.000 0.203 94 Q C 3.002 179.000 176.000 -0.003 0.000 0.976 94 Q CA 1.065 56.948 55.803 0.133 0.000 0.858 94 Q CB -0.213 28.692 28.738 0.277 0.000 0.907 94 Q HN 0.487 nan 8.270 nan 0.000 0.433 95 A N 0.931 123.733 122.820 -0.031 0.000 1.902 95 A HA -0.144 4.175 4.320 -0.000 0.000 0.217 95 A C 2.050 179.595 177.584 -0.064 0.000 1.181 95 A CA 0.984 53.003 52.037 -0.029 0.000 0.623 95 A CB -0.607 18.365 19.000 -0.046 0.000 0.818 95 A HN 0.278 nan 8.150 nan 0.000 0.443 96 L N -0.672 120.467 121.223 -0.140 0.000 2.141 96 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 96 L C 2.528 179.484 176.870 0.143 0.000 1.094 96 L CA 0.768 55.538 54.840 -0.116 0.000 0.763 96 L CB -0.450 41.323 42.059 -0.477 0.000 0.908 96 L HN 0.382 nan 8.230 nan 0.000 0.437 97 L N -0.518 120.806 121.223 0.168 0.000 2.056 97 L HA -0.191 4.148 4.340 -0.000 0.000 0.207 97 L C 2.888 179.734 176.870 -0.041 0.000 1.078 97 L CA 1.126 56.036 54.840 0.116 0.000 0.749 97 L CB -0.618 41.469 42.059 0.047 0.000 0.901 97 L HN 0.255 nan 8.230 nan 0.000 0.433 98 A N 0.371 123.109 122.820 -0.136 0.000 1.883 98 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 98 A C 2.269 179.868 177.584 0.025 0.000 1.186 98 A CA 1.908 53.901 52.037 -0.073 0.000 0.624 98 A CB -0.365 18.646 19.000 0.019 0.000 0.822 98 A HN 0.334 nan 8.150 nan 0.000 0.444 99 K N -0.908 119.508 120.400 0.026 0.000 2.148 99 K HA -0.102 4.218 4.320 -0.000 0.000 0.204 99 K C 2.298 178.929 176.600 0.052 0.000 1.050 99 K CA 1.270 57.578 56.287 0.035 0.000 0.942 99 K CB -0.154 32.355 32.500 0.014 0.000 0.724 99 K HN 0.473 nan 8.250 nan 0.000 0.446 100 R N 0.926 121.472 120.500 0.077 0.000 2.120 100 R HA -0.041 4.299 4.340 -0.000 0.000 0.234 100 R C 1.691 178.018 176.300 0.046 0.000 1.123 100 R CA 1.306 57.454 56.100 0.080 0.000 0.975 100 R CB 0.003 30.364 30.300 0.102 0.000 0.866 100 R HN 0.164 nan 8.270 nan 0.000 0.446 101 M N -0.524 119.103 119.600 0.045 0.000 2.563 101 M HA 0.147 4.627 4.480 -0.000 0.000 0.231 101 M C 0.814 177.153 176.300 0.064 0.000 1.136 101 M CA 0.753 56.086 55.300 0.055 0.000 1.026 101 M CB 0.939 33.585 32.600 0.077 0.000 1.597 101 M HN 0.485 nan 8.290 nan 0.000 0.495 102 G N 1.276 110.109 108.800 0.055 0.000 2.153 102 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.252 102 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.252 102 G C -0.058 174.881 174.900 0.065 0.000 0.994 102 G CA -0.015 45.115 45.100 0.051 0.000 0.698 102 G HN 0.373 nan 8.290 nan 0.000 0.521 103 K N 0.491 120.943 120.400 0.087 0.000 2.185 103 K HA 0.520 4.839 4.320 -0.000 0.000 0.271 103 K C 1.303 177.956 176.600 0.089 0.000 1.013 103 K CA 0.297 56.652 56.287 0.114 0.000 0.943 103 K CB 1.507 34.116 32.500 0.181 0.000 0.998 103 K HN 0.496 nan 8.250 nan 0.000 0.468 104 S N 0.151 115.902 115.700 0.085 0.000 2.540 104 S HA 0.130 4.600 4.470 -0.000 0.000 0.222 104 S C 0.059 174.699 174.600 0.067 0.000 1.008 104 S CA -0.383 57.854 58.200 0.061 0.000 0.939 104 S CB 0.354 63.581 63.200 0.045 0.000 0.865 104 S HN 0.601 nan 8.310 nan 0.000 0.499 105 E N 0.728 120.987 120.200 0.098 0.000 2.312 105 E HA 0.591 4.941 4.350 -0.000 0.000 0.267 105 E C -1.367 175.311 176.600 0.131 0.000 0.894 105 E CA -0.924 55.535 56.400 0.097 0.000 0.773 105 E CB 1.696 31.455 29.700 0.099 0.000 1.241 105 E HN 0.123 nan 8.360 nan 0.000 0.432 106 I N 2.569 123.196 120.570 0.095 0.000 2.545 106 I HA 0.429 4.599 4.170 -0.000 0.000 0.292 106 I C -0.463 175.692 176.117 0.063 0.000 1.040 106 I CA -0.585 60.770 61.300 0.092 0.000 1.068 106 I CB 1.503 39.540 38.000 0.061 0.000 1.251 106 I HN 0.498 nan 8.210 nan 0.000 0.424 107 I N 4.614 125.226 120.570 0.070 0.000 2.474 107 I HA 0.743 4.912 4.170 -0.000 0.000 0.294 107 I C 0.000 176.228 176.117 0.185 0.000 1.005 107 I CA -0.434 60.937 61.300 0.117 0.000 1.113 107 I CB 2.073 40.169 38.000 0.159 0.000 1.289 107 I HN 0.680 nan 8.210 nan 0.000 0.436 108 A N 5.374 128.303 122.820 0.181 0.000 2.587 108 A HA 0.764 5.083 4.320 -0.000 0.000 0.293 108 A C -1.174 176.589 177.584 0.299 0.000 1.087 108 A CA -0.594 51.585 52.037 0.237 0.000 0.692 108 A CB 1.932 20.953 19.000 0.034 0.000 1.291 108 A HN 0.653 nan 8.150 nan 0.000 0.407 109 E N 0.495 120.916 120.200 0.370 0.000 2.221 109 E HA 0.782 5.131 4.350 -0.000 0.000 0.268 109 E C -1.154 175.594 176.600 0.247 0.000 0.933 109 E CA -0.584 55.989 56.400 0.288 0.000 0.809 109 E CB 2.033 31.889 29.700 0.260 0.000 1.190 109 E HN 0.595 nan 8.360 nan 0.000 0.406 110 T N 0.428 115.075 114.554 0.155 0.000 2.942 110 T HA 0.550 4.900 4.350 -0.000 0.000 0.327 110 T C 0.008 174.750 174.700 0.071 0.000 1.360 110 T CA 0.057 62.230 62.100 0.122 0.000 1.055 110 T CB 1.248 70.174 68.868 0.096 0.000 1.261 110 T HN 0.526 nan 8.240 nan 0.000 0.485 111 G N 1.325 110.159 108.800 0.055 0.000 2.765 111 G HA2 0.421 4.381 3.960 -0.000 0.000 0.218 111 G HA3 0.421 4.381 3.960 -0.000 0.000 0.218 111 G C 1.586 176.500 174.900 0.023 0.000 1.271 111 G CA 0.671 45.791 45.100 0.034 0.000 0.865 111 G HN 0.934 nan 8.290 nan 0.000 0.604 112 A N -0.604 122.230 122.820 0.023 0.000 2.119 112 A HA 0.425 4.744 4.320 -0.000 0.000 0.216 112 A C 2.045 179.639 177.584 0.017 0.000 1.152 112 A CA 1.713 53.760 52.037 0.017 0.000 0.708 112 A CB -0.474 18.537 19.000 0.019 0.000 0.805 112 A HN 1.833 nan 8.150 nan 0.000 0.460 113 G N -1.543 107.272 108.800 0.025 0.000 2.213 113 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.226 113 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.226 113 G C 1.013 175.917 174.900 0.007 0.000 0.992 113 G CA 0.935 46.043 45.100 0.015 0.000 0.632 113 G HN 0.504 nan 8.290 nan 0.000 0.511 114 Q N 0.421 120.233 119.800 0.019 0.000 2.084 114 Q HA -0.043 4.297 4.340 -0.000 0.000 0.202 114 Q C 1.985 177.987 176.000 0.003 0.000 0.978 114 Q CA 2.671 58.476 55.803 0.003 0.000 0.844 114 Q CB -0.525 28.219 28.738 0.010 0.000 0.898 114 Q HN 0.782 nan 8.270 nan 0.000 0.426 115 H N -1.080 117.957 119.070 -0.055 0.000 2.389 115 H HA 0.062 4.617 4.556 -0.001 0.000 0.299 115 H C 1.655 176.955 175.328 -0.047 0.000 1.081 115 H CA 1.831 57.841 56.048 -0.063 0.000 1.345 115 H CB -0.445 29.280 29.762 -0.063 0.000 1.393 115 H HN 0.356 nan 8.280 nan 0.000 0.520 116 G N -0.175 108.559 108.800 -0.109 0.000 2.421 116 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.216 116 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.216 116 G C 1.857 176.662 174.900 -0.159 0.000 1.171 116 G CA 1.097 46.109 45.100 -0.147 0.000 0.775 116 G HN 0.373 nan 8.290 nan 0.000 0.543 117 V N 1.563 121.409 119.914 -0.112 0.000 2.295 117 V HA -0.151 3.969 4.120 -0.000 0.000 0.246 117 V C 3.338 179.358 176.094 -0.124 0.000 1.049 117 V CA 2.128 64.366 62.300 -0.103 0.000 1.024 117 V CB -0.832 30.943 31.823 -0.080 0.000 0.648 117 V HN 0.480 nan 8.190 nan 0.000 0.447 118 A N -0.604 122.128 122.820 -0.148 0.000 1.933 118 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 118 A C 2.466 179.957 177.584 -0.154 0.000 1.175 118 A CA 2.172 54.130 52.037 -0.131 0.000 0.628 118 A CB -0.611 18.327 19.000 -0.104 0.000 0.814 118 A HN 0.519 nan 8.150 nan 0.000 0.444 119 S N -0.108 115.416 115.700 -0.293 0.000 2.383 119 S HA 0.018 4.488 4.470 -0.000 0.000 0.227 119 S C 2.277 176.798 174.600 -0.131 0.000 1.026 119 S CA 1.049 59.098 58.200 -0.251 0.000 0.981 119 S CB -0.389 62.588 63.200 -0.372 0.000 0.818 119 S HN 0.779 nan 8.310 nan 0.000 0.472 120 A N 2.010 124.755 122.820 -0.124 0.000 1.898 120 A HA -0.023 4.297 4.320 -0.000 0.000 0.216 120 A C 2.187 179.746 177.584 -0.042 0.000 1.181 120 A CA 1.549 53.538 52.037 -0.080 0.000 0.620 120 A CB -0.741 18.208 19.000 -0.085 0.000 0.819 120 A HN 0.527 nan 8.150 nan 0.000 0.442 121 L N -1.797 119.412 121.223 -0.023 0.000 2.093 121 L HA 0.150 4.490 4.340 -0.000 0.000 0.208 121 L C 2.404 179.313 176.870 0.065 0.000 1.085 121 L CA 2.074 56.949 54.840 0.057 0.000 0.755 121 L CB -1.240 40.888 42.059 0.114 0.000 0.904 121 L HN 0.167 nan 8.230 nan 0.000 0.435 122 A N -0.078 122.759 122.820 0.028 0.000 1.930 122 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 122 A C 2.428 179.984 177.584 -0.046 0.000 1.175 122 A CA 1.869 53.900 52.037 -0.010 0.000 0.627 122 A CB -0.943 18.054 19.000 -0.006 0.000 0.815 122 A HN 0.545 nan 8.150 nan 0.000 0.443 123 S N -0.105 115.574 115.700 -0.034 0.000 2.383 123 S HA 0.015 4.485 4.470 -0.000 0.000 0.227 123 S C 2.305 176.883 174.600 -0.037 0.000 1.026 123 S CA 1.048 59.228 58.200 -0.032 0.000 0.981 123 S CB -0.415 62.769 63.200 -0.026 0.000 0.818 123 S HN 0.779 nan 8.310 nan 0.000 0.472 124 A N 1.499 124.301 122.820 -0.030 0.000 1.877 124 A HA -0.049 4.270 4.320 -0.000 0.000 0.216 124 A C 2.130 179.684 177.584 -0.049 0.000 1.186 124 A CA 1.418 53.439 52.037 -0.027 0.000 0.620 124 A CB -0.760 18.237 19.000 -0.005 0.000 0.822 124 A HN 0.423 nan 8.150 nan 0.000 0.443 125 L N -0.589 120.585 121.223 -0.083 0.000 2.083 125 L HA -0.012 4.328 4.340 -0.000 0.000 0.209 125 L C 1.719 178.494 176.870 -0.158 0.000 1.083 125 L CA 1.730 56.464 54.840 -0.177 0.000 0.752 125 L CB -0.254 41.551 42.059 -0.423 0.000 0.899 125 L HN 0.363 nan 8.230 nan 0.000 0.433 126 L N -0.497 120.650 121.223 -0.127 0.000 2.653 126 L HA 0.354 4.693 4.340 -0.000 0.000 0.231 126 L C 1.202 178.036 176.870 -0.060 0.000 1.153 126 L CA 0.325 55.104 54.840 -0.102 0.000 0.933 126 L CB -0.508 41.487 42.059 -0.105 0.000 1.175 126 L HN 0.445 nan 8.230 nan 0.000 0.473 127 G N 1.134 109.905 108.800 -0.049 0.000 2.246 127 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.273 127 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.273 127 G C -0.114 174.778 174.900 -0.014 0.000 1.055 127 G CA 0.007 45.090 45.100 -0.029 0.000 0.851 127 G HN 0.256 nan 8.290 nan 0.000 0.500 128 L N -0.692 120.523 121.223 -0.012 0.000 2.325 128 L HA 0.537 4.876 4.340 -0.000 0.000 0.278 128 L C 0.748 177.620 176.870 0.004 0.000 1.023 128 L CA -1.006 53.837 54.840 0.006 0.000 0.811 128 L CB 1.735 43.804 42.059 0.016 0.000 1.249 128 L HN 0.128 nan 8.230 nan 0.000 0.431 129 K N 2.165 122.574 120.400 0.014 0.000 2.284 129 K HA 0.256 4.576 4.320 -0.000 0.000 0.287 129 K C -1.041 175.564 176.600 0.008 0.000 1.081 129 K CA -0.376 55.916 56.287 0.008 0.000 0.910 129 K CB 0.826 33.335 32.500 0.015 0.000 1.088 129 K HN 0.604 nan 8.250 nan 0.000 0.478 130 C N 6.012 125.305 119.300 -0.013 0.000 2.329 130 C HA 0.573 5.033 4.460 -0.000 0.000 0.329 130 C C -0.661 174.296 174.990 -0.055 0.000 1.275 130 C CA -0.697 58.305 59.018 -0.026 0.000 1.726 130 C CB -0.077 27.639 27.740 -0.040 0.000 2.291 130 C HN 1.021 nan 8.230 nan 0.000 0.514 131 R N 5.319 125.775 120.500 -0.074 0.000 2.561 131 R HA 0.836 5.175 4.340 -0.000 0.000 0.297 131 R C -1.694 174.470 176.300 -0.226 0.000 0.969 131 R CA -0.698 55.304 56.100 -0.162 0.000 0.879 131 R CB 1.010 31.201 30.300 -0.181 0.000 1.178 131 R HN 0.642 nan 8.270 nan 0.000 0.445 132 I N 2.821 123.221 120.570 -0.283 0.000 2.465 132 I HA 0.338 4.508 4.170 -0.000 0.000 0.291 132 I C -0.991 174.926 176.117 -0.332 0.000 1.014 132 I CA -1.165 60.001 61.300 -0.223 0.000 1.093 132 I CB 1.668 39.599 38.000 -0.114 0.000 1.267 132 I HN 0.533 nan 8.210 nan 0.000 0.431 133 Y N 6.137 126.451 120.300 0.023 0.000 2.342 133 Y HA 0.662 5.212 4.550 -0.001 0.000 0.334 133 Y C 0.044 175.948 175.900 0.006 0.000 1.067 133 Y CA -0.580 57.526 58.100 0.009 0.000 1.128 133 Y CB 1.709 40.174 38.460 0.009 0.000 1.200 133 Y HN 0.428 nan 8.280 nan 0.000 0.464 134 M N 2.142 121.821 119.600 0.131 0.000 2.277 134 M HA 0.545 5.024 4.480 -0.000 0.000 0.282 134 M C -0.314 175.992 176.300 0.010 0.000 1.074 134 M CA -0.595 54.739 55.300 0.056 0.000 0.954 134 M CB 1.503 34.114 32.600 0.018 0.000 1.672 134 M HN 0.806 nan 8.290 nan 0.000 0.471 135 G N 2.188 110.987 108.800 -0.003 0.000 2.353 135 G HA2 0.345 4.304 3.960 -0.000 0.000 0.239 135 G HA3 0.345 4.304 3.960 -0.000 0.000 0.239 135 G C 0.819 175.669 174.900 -0.084 0.000 1.295 135 G CA 0.284 45.356 45.100 -0.047 0.000 0.884 135 G HN 1.072 nan 8.290 nan 0.000 0.537 136 A N 2.461 125.174 122.820 -0.178 0.000 1.986 136 A HA -0.121 4.199 4.320 -0.000 0.000 0.220 136 A C 2.309 179.864 177.584 -0.047 0.000 1.171 136 A CA 1.892 53.821 52.037 -0.179 0.000 0.640 136 A CB -0.223 18.579 19.000 -0.330 0.000 0.811 136 A HN 0.709 nan 8.150 nan 0.000 0.451 137 K N -0.712 119.673 120.400 -0.025 0.000 2.155 137 K HA -0.095 4.225 4.320 -0.000 0.000 0.203 137 K C 1.236 177.834 176.600 -0.003 0.000 1.052 137 K CA 1.218 57.506 56.287 0.000 0.000 0.948 137 K CB -0.128 32.376 32.500 0.007 0.000 0.728 137 K HN 0.396 nan 8.250 nan 0.000 0.448 138 D N 0.450 120.844 120.400 -0.011 0.000 2.149 138 D HA -0.091 4.548 4.640 -0.000 0.000 0.201 138 D C 1.965 178.260 176.300 -0.008 0.000 0.972 138 D CA 0.719 54.716 54.000 -0.006 0.000 0.835 138 D CB -0.064 40.735 40.800 -0.002 0.000 0.966 138 D HN -0.106 nan 8.370 nan 0.000 0.476 139 V N 1.578 121.483 119.914 -0.016 0.000 2.287 139 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 139 V C 2.534 178.624 176.094 -0.007 0.000 1.053 139 V CA 1.582 63.875 62.300 -0.012 0.000 1.027 139 V CB -0.355 31.455 31.823 -0.022 0.000 0.646 139 V HN 0.184 nan 8.190 nan 0.000 0.447 140 E N 1.227 121.425 120.200 -0.004 0.000 2.097 140 E HA -0.246 4.104 4.350 -0.000 0.000 0.196 140 E C 2.232 178.825 176.600 -0.011 0.000 1.000 140 E CA 1.817 58.216 56.400 -0.001 0.000 0.804 140 E CB -0.118 29.587 29.700 0.009 0.000 0.740 140 E HN 0.765 nan 8.360 nan 0.000 0.454 141 R N -0.321 120.173 120.500 -0.010 0.000 2.359 141 R HA 0.124 4.464 4.340 -0.000 0.000 0.231 141 R C 0.429 176.712 176.300 -0.029 0.000 0.913 141 R CA 0.058 56.148 56.100 -0.018 0.000 1.075 141 R CB 0.352 30.649 30.300 -0.004 0.000 1.087 141 R HN -0.061 nan 8.270 nan 0.000 0.515 142 Q N 1.071 120.857 119.800 -0.024 0.000 2.227 142 Q HA 0.094 4.434 4.340 -0.000 0.000 0.332 142 Q C 0.609 176.599 176.000 -0.018 0.000 0.878 142 Q CA 0.169 55.958 55.803 -0.024 0.000 1.120 142 Q CB 1.675 30.408 28.738 -0.009 0.000 1.315 142 Q HN 0.371 nan 8.270 nan 0.000 0.414 143 S N -0.010 115.672 115.700 -0.030 0.000 2.400 143 S HA -0.078 4.392 4.470 -0.000 0.000 0.232 143 S C -0.901 173.711 174.600 0.019 0.000 1.025 143 S CA 0.968 59.160 58.200 -0.013 0.000 0.993 143 S CB -0.794 62.379 63.200 -0.045 0.000 0.808 143 S HN 0.170 nan 8.310 nan 0.000 0.478 144 P HA 0.028 nan 4.420 nan 0.000 0.215 144 P C 1.224 178.565 177.300 0.068 0.000 1.157 144 P CA 1.066 64.186 63.100 0.033 0.000 0.863 144 P CB -0.152 31.529 31.700 -0.032 0.000 0.787 145 N N -0.870 117.846 118.700 0.026 0.000 2.244 145 N HA -0.087 4.652 4.740 -0.000 0.000 0.183 145 N C 1.696 177.220 175.510 0.023 0.000 1.016 145 N CA 0.815 53.874 53.050 0.016 0.000 0.866 145 N CB -1.002 37.486 38.487 0.002 0.000 0.980 145 N HN -0.043 nan 8.380 nan 0.000 0.430 146 V N 0.689 120.629 119.914 0.043 0.000 2.343 146 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 146 V C 1.985 178.140 176.094 0.102 0.000 1.051 146 V CA 1.194 63.525 62.300 0.051 0.000 1.036 146 V CB -0.611 31.243 31.823 0.052 0.000 0.654 146 V HN 0.167 nan 8.190 nan 0.000 0.451 147 F N 1.298 121.230 119.950 -0.031 0.000 2.186 147 F HA -0.090 4.437 4.527 -0.000 0.000 0.299 147 F C 2.489 178.276 175.800 -0.021 0.000 1.090 147 F CA 1.409 59.395 58.000 -0.024 0.000 1.307 147 F CB -0.372 38.614 39.000 -0.024 0.000 1.019 147 F HN 0.006 nan 8.300 nan 0.000 0.489 148 R N -0.421 120.018 120.500 -0.101 0.000 2.081 148 R HA -0.193 4.147 4.340 -0.000 0.000 0.235 148 R C 2.294 178.485 176.300 -0.181 0.000 1.131 148 R CA 2.018 58.006 56.100 -0.186 0.000 0.960 148 R CB -0.501 29.751 30.300 -0.079 0.000 0.856 148 R HN 0.340 nan 8.270 nan 0.000 0.436 149 M N -0.113 119.420 119.600 -0.112 0.000 2.117 149 M HA -0.168 4.312 4.480 -0.000 0.000 0.262 149 M C 2.286 178.516 176.300 -0.117 0.000 1.065 149 M CA 1.702 56.943 55.300 -0.099 0.000 1.114 149 M CB -0.202 32.356 32.600 -0.069 0.000 1.361 149 M HN 0.087 nan 8.290 nan 0.000 0.408 150 R N 0.265 120.688 120.500 -0.127 0.000 2.075 150 R HA -0.054 4.286 4.340 -0.000 0.000 0.232 150 R C 2.135 178.316 176.300 -0.200 0.000 1.126 150 R CA 1.151 57.180 56.100 -0.119 0.000 0.963 150 R CB -0.577 29.705 30.300 -0.030 0.000 0.858 150 R HN 0.387 nan 8.270 nan 0.000 0.435 151 L N 0.346 121.342 121.223 -0.379 0.000 2.127 151 L HA -0.148 4.192 4.340 -0.000 0.000 0.211 151 L C 2.201 178.961 176.870 -0.182 0.000 1.089 151 L CA 1.237 55.865 54.840 -0.353 0.000 0.757 151 L CB -0.187 41.586 42.059 -0.477 0.000 0.899 151 L HN 0.221 nan 8.230 nan 0.000 0.434 152 M N -0.998 118.511 119.600 -0.151 0.000 2.563 152 M HA 0.126 4.606 4.480 -0.000 0.000 0.231 152 M C 1.279 177.539 176.300 -0.066 0.000 1.136 152 M CA 0.696 55.944 55.300 -0.086 0.000 1.026 152 M CB 0.255 32.814 32.600 -0.068 0.000 1.597 152 M HN 0.412 nan 8.290 nan 0.000 0.495 153 G N 0.604 109.360 108.800 -0.074 0.000 2.176 153 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.253 153 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.253 153 G C 0.137 175.008 174.900 -0.049 0.000 0.979 153 G CA 0.076 45.145 45.100 -0.052 0.000 0.641 153 G HN 0.660 nan 8.290 nan 0.000 0.530 154 A N -0.057 122.726 122.820 -0.061 0.000 2.316 154 A HA 0.694 5.013 4.320 -0.000 0.000 0.284 154 A C 0.349 177.895 177.584 -0.063 0.000 1.115 154 A CA 0.395 52.394 52.037 -0.063 0.000 0.812 154 A CB 0.661 19.616 19.000 -0.075 0.000 1.064 154 A HN 0.675 nan 8.150 nan 0.000 0.489 155 E N 1.658 121.815 120.200 -0.072 0.000 2.200 155 E HA 0.466 4.816 4.350 -0.000 0.000 0.283 155 E C -1.367 175.166 176.600 -0.111 0.000 1.015 155 E CA -0.425 55.930 56.400 -0.075 0.000 0.819 155 E CB 0.897 30.552 29.700 -0.075 0.000 1.081 155 E HN 0.346 nan 8.360 nan 0.000 0.397 156 V N 6.891 126.754 119.914 -0.084 0.000 2.370 156 V HA 0.326 4.446 4.120 -0.000 0.000 0.283 156 V C 0.020 176.059 176.094 -0.091 0.000 1.023 156 V CA -0.560 61.683 62.300 -0.095 0.000 0.857 156 V CB 1.102 32.898 31.823 -0.046 0.000 0.985 156 V HN 0.644 nan 8.190 nan 0.000 0.443 157 I N 7.513 127.992 120.570 -0.151 0.000 2.354 157 I HA 0.373 4.542 4.170 -0.000 0.000 0.286 157 I C -2.478 173.651 176.117 0.020 0.000 1.007 157 I CA -2.003 59.250 61.300 -0.078 0.000 1.167 157 I CB 1.995 39.878 38.000 -0.195 0.000 1.320 157 I HN 0.418 nan 8.210 nan 0.000 0.458 158 P HA 0.135 nan 4.420 nan 0.000 0.275 158 P C -0.731 176.491 177.300 -0.130 0.000 1.227 158 P CA -0.203 62.839 63.100 -0.097 0.000 0.781 158 P CB 0.928 32.537 31.700 -0.151 0.000 0.906 159 V N 4.393 124.201 119.914 -0.178 0.000 2.357 159 V HA 0.175 4.295 4.120 -0.000 0.000 0.284 159 V C 0.945 176.897 176.094 -0.236 0.000 1.018 159 V CA -0.221 62.015 62.300 -0.107 0.000 0.841 159 V CB 0.842 32.659 31.823 -0.008 0.000 0.991 159 V HN 0.677 nan 8.190 nan 0.000 0.437 160 H N 1.267 120.357 119.070 0.034 0.000 2.648 160 H HA 0.130 4.686 4.556 -0.001 0.000 0.265 160 H C 1.324 176.657 175.328 0.009 0.000 0.961 160 H CA 0.389 56.450 56.048 0.021 0.000 1.185 160 H CB 0.740 30.514 29.762 0.021 0.000 1.449 160 H HN 0.672 nan 8.280 nan 0.000 0.523 161 S N 0.172 115.929 115.700 0.095 0.000 2.584 161 S HA 0.341 4.810 4.470 -0.000 0.000 0.270 161 S C 1.363 175.975 174.600 0.020 0.000 1.346 161 S CA 0.045 58.274 58.200 0.049 0.000 1.018 161 S CB 1.518 64.733 63.200 0.026 0.000 0.899 161 S HN 0.602 nan 8.310 nan 0.000 0.542 162 G N 1.752 110.556 108.800 0.006 0.000 2.611 162 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.301 162 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.301 162 G C 0.961 175.853 174.900 -0.012 0.000 1.233 162 G CA 1.202 46.293 45.100 -0.015 0.000 0.993 162 G HN 2.051 nan 8.290 nan 0.000 0.553 163 S N 0.399 116.083 115.700 -0.028 0.000 2.593 163 S HA 0.480 4.950 4.470 -0.000 0.000 0.217 163 S C 1.692 176.285 174.600 -0.011 0.000 0.966 163 S CA 1.400 59.587 58.200 -0.022 0.000 0.914 163 S CB 0.028 63.204 63.200 -0.039 0.000 0.776 163 S HN 2.631 nan 8.310 nan 0.000 0.523 164 A N 0.476 123.290 122.820 -0.010 0.000 2.869 164 A HA -0.123 4.197 4.320 -0.000 0.000 0.280 164 A C 0.811 178.380 177.584 -0.025 0.000 1.458 164 A CA 1.072 53.098 52.037 -0.018 0.000 0.776 164 A CB -2.666 16.335 19.000 0.002 0.000 1.028 164 A HN 1.289 nan 8.150 nan 0.000 0.547 165 T N -4.854 109.685 114.554 -0.025 0.000 2.598 165 T HA 0.661 5.011 4.350 -0.000 0.000 0.254 165 T C 1.115 175.804 174.700 -0.018 0.000 0.889 165 T CA -0.005 62.083 62.100 -0.020 0.000 1.091 165 T CB 0.085 68.941 68.868 -0.021 0.000 1.437 165 T HN 1.207 nan 8.240 nan 0.000 0.542 166 L N 1.740 122.955 121.223 -0.013 0.000 1.989 166 L HA 0.003 4.342 4.340 -0.000 0.000 0.211 166 L C 2.723 179.575 176.870 -0.029 0.000 1.071 166 L CA 2.586 57.425 54.840 -0.001 0.000 0.749 166 L CB -1.153 40.921 42.059 0.026 0.000 0.890 166 L HN 0.887 nan 8.230 nan 0.000 0.431 167 K N -1.403 118.962 120.400 -0.059 0.000 2.152 167 K HA -0.190 4.130 4.320 -0.000 0.000 0.206 167 K C 1.548 178.141 176.600 -0.011 0.000 1.048 167 K CA 1.805 58.058 56.287 -0.058 0.000 0.933 167 K CB -0.743 31.695 32.500 -0.104 0.000 0.721 167 K HN 0.424 nan 8.250 nan 0.000 0.447 168 D N 1.457 121.841 120.400 -0.027 0.000 2.149 168 D HA -0.088 4.552 4.640 -0.000 0.000 0.201 168 D C 2.102 178.388 176.300 -0.023 0.000 0.972 168 D CA 1.436 55.425 54.000 -0.017 0.000 0.835 168 D CB -0.090 40.696 40.800 -0.025 0.000 0.966 168 D HN 0.440 nan 8.370 nan 0.000 0.476 169 A N 0.853 123.667 122.820 -0.011 0.000 1.933 169 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 169 A C 2.550 180.130 177.584 -0.008 0.000 1.175 169 A CA 0.992 53.040 52.037 0.019 0.000 0.628 169 A CB -0.916 18.130 19.000 0.077 0.000 0.814 169 A HN 0.301 nan 8.150 nan 0.000 0.444 170 C N -0.010 119.268 119.300 -0.038 0.000 2.429 170 C HA -0.110 4.350 4.460 -0.000 0.000 0.277 170 C C 2.661 177.664 174.990 0.021 0.000 1.262 170 C CA 1.210 60.181 59.018 -0.078 0.000 1.733 170 C CB -1.404 26.012 27.740 -0.541 0.000 2.010 170 C HN 0.661 nan 8.230 nan 0.000 0.483 171 N N 0.876 119.592 118.700 0.026 0.000 2.120 171 N HA -0.130 4.610 4.740 -0.000 0.000 0.188 171 N C 1.661 177.125 175.510 -0.076 0.000 1.024 171 N CA 1.252 54.333 53.050 0.052 0.000 0.852 171 N CB -0.589 37.944 38.487 0.077 0.000 1.003 171 N HN 0.560 nan 8.380 nan 0.000 0.424 172 E N 0.925 121.015 120.200 -0.184 0.000 2.152 172 E HA 0.075 4.424 4.350 -0.000 0.000 0.192 172 E C 1.727 177.960 176.600 -0.613 0.000 0.983 172 E CA 0.883 57.034 56.400 -0.414 0.000 0.818 172 E CB -0.231 29.126 29.700 -0.572 0.000 0.758 172 E HN 0.317 nan 8.360 nan 0.000 0.467 173 A N 0.379 122.923 122.820 -0.459 0.000 1.873 173 A HA -0.103 4.217 4.320 -0.000 0.000 0.215 173 A C 2.249 179.552 177.584 -0.468 0.000 1.186 173 A CA 1.199 52.975 52.037 -0.435 0.000 0.616 173 A CB -0.687 18.067 19.000 -0.410 0.000 0.823 173 A HN 0.323 nan 8.150 nan 0.000 0.442 174 L N -1.011 120.000 121.223 -0.353 0.000 2.017 174 L HA -0.220 4.119 4.340 -0.000 0.000 0.208 174 L C 2.911 179.777 176.870 -0.007 0.000 1.073 174 L CA 1.594 56.359 54.840 -0.126 0.000 0.745 174 L CB -0.521 41.545 42.059 0.011 0.000 0.894 174 L HN 0.383 nan 8.230 nan 0.000 0.432 175 R N -0.264 120.200 120.500 -0.061 0.000 2.083 175 R HA -0.218 4.121 4.340 -0.000 0.000 0.237 175 R C 2.068 178.372 176.300 0.007 0.000 1.137 175 R CA 1.811 57.893 56.100 -0.030 0.000 0.951 175 R CB -0.484 29.771 30.300 -0.075 0.000 0.851 175 R HN 0.382 nan 8.270 nan 0.000 0.434 176 D N -0.035 120.350 120.400 -0.024 0.000 2.084 176 D HA -0.206 4.433 4.640 -0.000 0.000 0.194 176 D C 1.648 178.079 176.300 0.217 0.000 0.990 176 D CA 0.979 55.033 54.000 0.089 0.000 0.826 176 D CB -0.215 40.669 40.800 0.139 0.000 0.971 176 D HN 0.198 nan 8.370 nan 0.000 0.453 177 W N 1.591 122.883 121.300 -0.015 0.000 2.363 177 W HA -0.082 4.578 4.660 -0.000 0.000 0.296 177 W C 2.601 179.219 176.519 0.165 0.000 1.212 177 W CA 1.618 59.004 57.345 0.069 0.000 1.260 177 W CB -0.672 28.785 29.460 -0.005 0.000 1.131 177 W HN -0.098 nan 8.180 nan 0.000 0.530 178 S N -0.514 115.279 115.700 0.156 0.000 2.402 178 S HA -0.155 4.315 4.470 -0.000 0.000 0.233 178 S C 1.848 176.530 174.600 0.136 0.000 1.030 178 S CA 1.551 59.785 58.200 0.056 0.000 1.003 178 S CB -0.783 62.441 63.200 0.039 0.000 0.813 178 S HN 0.455 nan 8.310 nan 0.000 0.477 179 G N -0.170 108.697 108.800 0.112 0.000 3.044 179 G HA2 0.140 4.100 3.960 -0.000 0.000 0.223 179 G HA3 0.140 4.100 3.960 -0.000 0.000 0.223 179 G C 0.996 175.903 174.900 0.012 0.000 1.123 179 G CA 0.518 45.652 45.100 0.058 0.000 0.765 179 G HN 0.586 nan 8.290 nan 0.000 0.546 180 S N -0.359 115.390 115.700 0.082 0.000 2.666 180 S HA 0.074 4.544 4.470 -0.000 0.000 0.239 180 S C 1.767 176.421 174.600 0.090 0.000 1.031 180 S CA 0.035 58.277 58.200 0.071 0.000 1.015 180 S CB -0.627 62.676 63.200 0.172 0.000 0.981 180 S HN 0.513 nan 8.310 nan 0.000 0.547 181 Y N 2.428 122.720 120.300 -0.013 0.000 2.365 181 Y HA -0.031 4.519 4.550 -0.001 0.000 0.287 181 Y C 1.675 177.613 175.900 0.064 0.000 1.162 181 Y CA 1.341 59.403 58.100 -0.065 0.000 1.260 181 Y CB -0.946 37.081 38.460 -0.722 0.000 0.976 181 Y HN 0.298 nan 8.280 nan 0.000 0.548 182 E N 0.478 120.422 120.200 -0.426 0.000 2.110 182 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 182 E C 1.706 178.303 176.600 -0.005 0.000 0.988 182 E CA 1.929 58.180 56.400 -0.249 0.000 0.804 182 E CB -0.241 29.259 29.700 -0.333 0.000 0.745 182 E HN 0.770 nan 8.360 nan 0.000 0.458 183 T N -2.730 111.850 114.554 0.043 0.000 2.975 183 T HA 0.490 4.840 4.350 -0.000 0.000 0.257 183 T C 0.353 175.156 174.700 0.170 0.000 1.003 183 T CA -0.080 62.075 62.100 0.093 0.000 0.932 183 T CB 0.784 69.684 68.868 0.055 0.000 1.087 183 T HN 0.132 nan 8.240 nan 0.000 0.512 184 A N 1.272 124.249 122.820 0.261 0.000 2.350 184 A HA 0.720 5.039 4.320 -0.000 0.000 0.324 184 A C -1.152 176.748 177.584 0.526 0.000 1.118 184 A CA -0.721 51.515 52.037 0.332 0.000 0.783 184 A CB 0.945 20.132 19.000 0.313 0.000 1.236 184 A HN 0.539 nan 8.150 nan 0.000 0.457 185 H N 0.733 119.977 119.070 0.291 0.000 2.457 185 H HA 0.514 5.069 4.556 -0.001 0.000 0.335 185 H C -1.576 173.737 175.328 -0.025 0.000 1.115 185 H CA -0.557 55.639 56.048 0.247 0.000 1.219 185 H CB 0.883 30.749 29.762 0.172 0.000 1.471 185 H HN 0.570 nan 8.280 nan 0.000 0.491 186 Y N 5.923 125.363 120.300 -1.433 0.000 2.425 186 Y HA 0.215 4.764 4.550 -0.001 0.000 0.347 186 Y C -0.559 174.672 175.900 -1.115 0.000 0.976 186 Y CA -1.220 56.093 58.100 -1.311 0.000 1.190 186 Y CB 0.351 37.673 38.460 -1.896 0.000 1.136 186 Y HN 0.764 nan 8.280 nan 0.000 0.517 187 M N 8.998 128.182 119.600 -0.693 0.000 2.664 187 M HA 0.269 4.749 4.480 -0.000 0.000 0.332 187 M C -1.311 174.653 176.300 -0.559 0.000 1.354 187 M CA -0.396 54.678 55.300 -0.378 0.000 1.399 187 M CB -0.194 32.397 32.600 -0.016 0.000 1.224 187 M HN 0.773 nan 8.290 nan 0.000 0.479 188 L N 3.396 123.974 121.223 -1.076 0.000 2.456 188 L HA 0.253 4.593 4.340 -0.000 0.000 0.272 188 L C 1.221 177.710 176.870 -0.636 0.000 1.189 188 L CA 0.244 54.411 54.840 -1.122 0.000 0.846 188 L CB 1.032 42.177 42.059 -1.523 0.000 1.111 188 L HN 0.826 nan 8.230 nan 0.000 0.475 189 G N 1.913 110.234 108.800 -0.799 0.000 3.042 189 G HA2 0.089 4.049 3.960 -0.000 0.000 0.212 189 G HA3 0.089 4.049 3.960 -0.000 0.000 0.212 189 G C 0.320 174.849 174.900 -0.618 0.000 1.166 189 G CA 0.512 44.833 45.100 -1.297 0.000 0.767 189 G HN 0.580 nan 8.290 nan 0.000 0.546 190 T N -1.761 112.530 114.554 -0.438 0.000 2.731 190 T HA 0.527 4.877 4.350 -0.000 0.000 0.300 190 T C -0.738 173.825 174.700 -0.229 0.000 1.283 190 T CA 0.228 62.139 62.100 -0.316 0.000 1.005 190 T CB 1.239 69.835 68.868 -0.452 0.000 1.420 190 T HN 0.225 nan 8.240 nan 0.000 0.503 191 A N 1.248 123.976 122.820 -0.154 0.000 3.135 191 A HA 0.726 5.046 4.320 -0.000 0.000 0.253 191 A C 0.510 178.043 177.584 -0.085 0.000 1.638 191 A CA 0.386 52.366 52.037 -0.096 0.000 1.295 191 A CB -1.527 17.433 19.000 -0.066 0.000 1.106 191 A HN 1.164 nan 8.150 nan 0.000 0.648 192 A N -0.698 122.061 122.820 -0.103 0.000 2.535 192 A HA 0.971 5.291 4.320 -0.000 0.000 0.296 192 A C 0.469 178.039 177.584 -0.023 0.000 1.248 192 A CA -0.077 51.959 52.037 -0.002 0.000 0.686 192 A CB 0.207 19.211 19.000 0.006 0.000 1.315 192 A HN 2.322 nan 8.150 nan 0.000 0.460 193 G N -1.320 107.477 108.800 -0.005 0.000 2.698 193 G HA2 0.071 4.031 3.960 -0.000 0.000 0.225 193 G HA3 0.071 4.031 3.960 -0.000 0.000 0.225 193 G C -3.047 171.753 174.900 -0.166 0.000 1.345 193 G CA -0.224 44.596 45.100 -0.466 0.000 0.871 193 G HN 1.020 nan 8.290 nan 0.000 0.540 194 P HA 0.267 nan 4.420 nan 0.000 0.275 194 P C -0.075 177.286 177.300 0.103 0.000 1.228 194 P CA -0.015 63.096 63.100 0.019 0.000 0.786 194 P CB 0.742 32.459 31.700 0.028 0.000 0.927 195 H N 4.929 123.967 119.070 -0.052 0.000 3.016 195 H HA 0.008 4.563 4.556 -0.001 0.000 0.345 195 H C -1.390 173.866 175.328 -0.119 0.000 1.066 195 H CA -0.447 55.543 56.048 -0.097 0.000 1.390 195 H CB 0.248 29.915 29.762 -0.158 0.000 1.344 195 H HN 0.278 nan 8.280 nan 0.000 0.605 196 P HA -0.027 nan 4.420 nan 0.000 0.261 196 P C 0.309 177.242 177.300 -0.611 0.000 1.352 196 P CA 0.340 62.791 63.100 -1.082 0.000 0.891 196 P CB -0.025 31.007 31.700 -1.112 0.000 1.383 197 Y N 1.539 121.655 120.300 -0.307 0.000 2.165 197 Y HA -0.098 4.452 4.550 -0.001 0.000 0.286 197 Y C -0.221 175.539 175.900 -0.232 0.000 1.155 197 Y CA 1.970 59.899 58.100 -0.285 0.000 1.164 197 Y CB -2.419 35.886 38.460 -0.257 0.000 0.978 197 Y HN 0.172 nan 8.280 nan 0.000 0.513 198 P HA -0.141 nan 4.420 nan 0.000 0.216 198 P C 1.521 178.814 177.300 -0.011 0.000 1.150 198 P CA 2.340 65.451 63.100 0.019 0.000 0.837 198 P CB -0.063 31.712 31.700 0.126 0.000 0.786 199 T N -0.825 113.727 114.554 -0.003 0.000 2.770 199 T HA -0.047 4.303 4.350 -0.000 0.000 0.263 199 T C 1.776 176.251 174.700 -0.375 0.000 1.039 199 T CA 0.944 63.007 62.100 -0.062 0.000 1.142 199 T CB -0.819 68.039 68.868 -0.016 0.000 0.868 199 T HN 0.046 nan 8.240 nan 0.000 0.435 200 I N 0.894 121.024 120.570 -0.733 0.000 2.179 200 I HA -0.167 4.003 4.170 -0.000 0.000 0.242 200 I C 2.467 178.198 176.117 -0.643 0.000 1.088 200 I CA 1.032 61.644 61.300 -1.147 0.000 1.357 200 I CB -0.411 36.911 38.000 -1.130 0.000 1.051 200 I HN 0.086 nan 8.210 nan 0.000 0.409 201 V N 0.874 120.618 119.914 -0.283 0.000 2.343 201 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 201 V C 2.628 178.723 176.094 0.002 0.000 1.051 201 V CA 2.004 64.267 62.300 -0.062 0.000 1.036 201 V CB -0.829 30.975 31.823 -0.033 0.000 0.654 201 V HN 0.438 nan 8.190 nan 0.000 0.451 202 R N 0.202 120.678 120.500 -0.040 0.000 2.083 202 R HA -0.192 4.148 4.340 -0.000 0.000 0.237 202 R C 2.256 178.610 176.300 0.090 0.000 1.137 202 R CA 1.855 57.969 56.100 0.024 0.000 0.951 202 R CB -0.255 30.050 30.300 0.009 0.000 0.851 202 R HN 0.470 nan 8.270 nan 0.000 0.434 203 E N -0.028 120.201 120.200 0.048 0.000 2.204 203 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 203 E C 1.529 178.385 176.600 0.428 0.000 0.990 203 E CA 0.888 57.400 56.400 0.187 0.000 0.821 203 E CB -0.100 29.735 29.700 0.225 0.000 0.750 203 E HN 0.369 nan 8.360 nan 0.000 0.477 204 F N 0.336 120.447 119.950 0.268 0.000 2.797 204 F HA 0.109 4.635 4.527 -0.001 0.000 0.302 204 F C 1.794 177.783 175.800 0.315 0.000 1.130 204 F CA 0.317 58.546 58.000 0.381 0.000 1.387 204 F CB 0.224 39.390 39.000 0.277 0.000 1.107 204 F HN -0.068 nan 8.300 nan 0.000 0.577 205 Q N -0.392 119.630 119.800 0.371 0.000 2.189 205 Q HA 0.102 4.442 4.340 -0.000 0.000 0.223 205 Q C 2.050 178.164 176.000 0.189 0.000 0.828 205 Q CA -0.002 55.955 55.803 0.258 0.000 0.967 205 Q CB 0.309 29.172 28.738 0.207 0.000 1.139 205 Q HN 0.498 nan 8.270 nan 0.000 0.497 206 R N 0.830 121.448 120.500 0.197 0.000 2.241 206 R HA -0.051 4.289 4.340 -0.000 0.000 0.224 206 R C 1.935 178.294 176.300 0.098 0.000 1.101 206 R CA 1.116 57.299 56.100 0.139 0.000 0.995 206 R CB -0.439 29.944 30.300 0.139 0.000 0.870 206 R HN 0.075 nan 8.270 nan 0.000 0.463 207 M N 0.400 120.058 119.600 0.096 0.000 2.358 207 M HA -0.040 4.439 4.480 -0.000 0.000 0.264 207 M C 1.672 178.000 176.300 0.047 0.000 1.064 207 M CA 1.443 56.768 55.300 0.042 0.000 1.093 207 M CB -0.778 31.818 32.600 -0.007 0.000 1.401 207 M HN 0.219 nan 8.290 nan 0.000 0.440 208 I N 1.483 122.100 120.570 0.078 0.000 2.113 208 I HA -0.174 3.996 4.170 -0.000 0.000 0.238 208 I C 2.817 178.996 176.117 0.104 0.000 1.070 208 I CA 1.622 62.975 61.300 0.089 0.000 1.332 208 I CB -1.174 36.885 38.000 0.098 0.000 1.044 208 I HN 0.427 nan 8.210 nan 0.000 0.402 209 G N 0.039 108.908 108.800 0.115 0.000 2.422 209 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.218 209 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.218 209 G C 1.512 176.368 174.900 -0.072 0.000 1.140 209 G CA 0.454 45.630 45.100 0.127 0.000 0.775 209 G HN 0.402 nan 8.290 nan 0.000 0.545 210 E N 0.374 120.532 120.200 -0.070 0.000 2.077 210 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 210 E C 2.423 178.988 176.600 -0.059 0.000 0.989 210 E CA 1.070 57.406 56.400 -0.107 0.000 0.800 210 E CB -0.070 29.598 29.700 -0.054 0.000 0.746 210 E HN 0.543 nan 8.360 nan 0.000 0.452 211 E N 0.061 120.256 120.200 -0.009 0.000 2.077 211 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 211 E C 2.165 178.784 176.600 0.032 0.000 0.989 211 E CA 1.458 57.863 56.400 0.008 0.000 0.800 211 E CB -0.065 29.646 29.700 0.018 0.000 0.746 211 E HN 0.162 nan 8.360 nan 0.000 0.452 212 T N 1.295 115.898 114.554 0.081 0.000 2.720 212 T HA -0.222 4.127 4.350 -0.000 0.000 0.268 212 T C 1.817 176.622 174.700 0.176 0.000 1.037 212 T CA 1.589 63.776 62.100 0.145 0.000 1.144 212 T CB -0.149 68.881 68.868 0.271 0.000 0.864 212 T HN 0.137 nan 8.240 nan 0.000 0.444 213 K N 0.981 121.474 120.400 0.154 0.000 2.026 213 K HA -0.037 4.283 4.320 -0.000 0.000 0.208 213 K C 2.493 179.116 176.600 0.038 0.000 1.048 213 K CA 1.296 57.652 56.287 0.115 0.000 0.929 213 K CB -0.315 32.045 32.500 -0.233 0.000 0.713 213 K HN 0.284 nan 8.250 nan 0.000 0.439 214 A N 0.951 123.768 122.820 -0.004 0.000 1.930 214 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 214 A C 2.012 179.589 177.584 -0.011 0.000 1.175 214 A CA 1.370 53.401 52.037 -0.010 0.000 0.627 214 A CB -0.443 18.548 19.000 -0.016 0.000 0.815 214 A HN 0.480 nan 8.150 nan 0.000 0.443 215 Q N -1.200 118.593 119.800 -0.013 0.000 2.079 215 Q HA -0.109 4.230 4.340 -0.000 0.000 0.200 215 Q C 1.996 177.936 176.000 -0.101 0.000 0.974 215 Q CA 1.415 57.194 55.803 -0.039 0.000 0.840 215 Q CB -0.273 28.447 28.738 -0.029 0.000 0.898 215 Q HN 0.626 nan 8.270 nan 0.000 0.430 216 I N 0.472 120.973 120.570 -0.116 0.000 2.315 216 I HA -0.210 3.959 4.170 -0.000 0.000 0.248 216 I C 1.764 177.821 176.117 -0.100 0.000 1.117 216 I CA 1.153 62.331 61.300 -0.203 0.000 1.404 216 I CB -0.028 37.876 38.000 -0.160 0.000 1.071 216 I HN 0.160 nan 8.210 nan 0.000 0.419 217 L N -0.124 121.079 121.223 -0.032 0.000 2.056 217 L HA -0.215 4.124 4.340 -0.000 0.000 0.207 217 L C 2.185 179.044 176.870 -0.018 0.000 1.078 217 L CA 1.812 56.645 54.840 -0.012 0.000 0.749 217 L CB -0.710 41.352 42.059 0.005 0.000 0.901 217 L HN 0.285 nan 8.230 nan 0.000 0.433 218 D N 0.197 120.584 120.400 -0.023 0.000 2.117 218 D HA -0.196 4.444 4.640 -0.000 0.000 0.197 218 D C 2.077 178.371 176.300 -0.009 0.000 0.987 218 D CA 1.483 55.475 54.000 -0.013 0.000 0.829 218 D CB 0.193 40.986 40.800 -0.010 0.000 0.961 218 D HN 0.123 nan 8.370 nan 0.000 0.460 219 K N -0.757 119.624 120.400 -0.032 0.000 2.262 219 K HA 0.084 4.404 4.320 -0.000 0.000 0.200 219 K C 1.290 177.904 176.600 0.024 0.000 1.049 219 K CA 0.687 56.975 56.287 0.001 0.000 0.979 219 K CB 0.434 32.927 32.500 -0.012 0.000 0.773 219 K HN 0.081 nan 8.250 nan 0.000 0.474 220 E N -1.055 119.136 120.200 -0.014 0.000 2.571 220 E HA 0.092 4.442 4.350 -0.000 0.000 0.222 220 E C 0.666 177.272 176.600 0.010 0.000 0.904 220 E CA 0.456 56.865 56.400 0.014 0.000 1.157 220 E CB 1.477 31.180 29.700 0.004 0.000 1.158 220 E HN 0.313 nan 8.360 nan 0.000 0.540 221 G N 3.137 111.937 108.800 0.000 0.000 2.179 221 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.257 221 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.257 221 G C 0.283 175.188 174.900 0.009 0.000 1.010 221 G CA 1.181 46.284 45.100 0.006 0.000 0.736 221 G HN 0.349 nan 8.290 nan 0.000 0.513 222 R N -1.999 118.505 120.500 0.007 0.000 2.728 222 R HA 0.712 5.051 4.340 -0.000 0.000 0.274 222 R C -0.597 175.714 176.300 0.019 0.000 1.030 222 R CA -1.322 54.787 56.100 0.015 0.000 0.876 222 R CB 0.700 31.007 30.300 0.012 0.000 1.259 222 R HN 0.144 nan 8.270 nan 0.000 0.468 223 L N 0.764 122.009 121.223 0.036 0.000 2.456 223 L HA 0.484 4.824 4.340 -0.000 0.000 0.257 223 L C -1.959 174.899 176.870 -0.019 0.000 1.162 223 L CA -2.249 52.623 54.840 0.053 0.000 0.808 223 L CB 0.695 42.819 42.059 0.107 0.000 1.136 223 L HN 0.453 nan 8.230 nan 0.000 0.466 224 P HA 0.047 nan 4.420 nan 0.000 0.272 224 P C -0.341 176.890 177.300 -0.115 0.000 1.230 224 P CA -0.274 62.751 63.100 -0.124 0.000 0.788 224 P CB 0.599 32.158 31.700 -0.235 0.000 0.949 225 D N -0.190 120.163 120.400 -0.079 0.000 2.234 225 D HA 0.105 4.745 4.640 -0.000 0.000 0.205 225 D C 0.490 176.727 176.300 -0.105 0.000 0.962 225 D CA 1.174 55.131 54.000 -0.071 0.000 0.855 225 D CB 0.286 41.061 40.800 -0.043 0.000 0.951 225 D HN 0.414 nan 8.370 nan 0.000 0.500 226 A N -0.002 122.741 122.820 -0.128 0.000 2.594 226 A HA 0.492 4.812 4.320 -0.000 0.000 0.296 226 A C -1.090 176.395 177.584 -0.165 0.000 1.061 226 A CA -0.751 51.194 52.037 -0.152 0.000 0.689 226 A CB 1.467 20.415 19.000 -0.088 0.000 1.280 226 A HN -0.047 nan 8.150 nan 0.000 0.406 227 V N -0.497 119.302 119.914 -0.191 0.000 2.555 227 V HA 0.916 5.036 4.120 -0.000 0.000 0.302 227 V C -0.668 175.463 176.094 0.061 0.000 1.038 227 V CA -0.681 61.562 62.300 -0.095 0.000 0.887 227 V CB 1.122 32.843 31.823 -0.170 0.000 0.991 227 V HN 0.709 nan 8.190 nan 0.000 0.434 228 I N 3.914 124.552 120.570 0.112 0.000 2.498 228 I HA 0.917 5.087 4.170 -0.000 0.000 0.290 228 I C 0.109 176.303 176.117 0.128 0.000 1.032 228 I CA -0.632 60.753 61.300 0.142 0.000 1.073 228 I CB 1.990 40.062 38.000 0.120 0.000 1.251 228 I HN 1.044 nan 8.210 nan 0.000 0.426 229 A N 4.023 126.909 122.820 0.110 0.000 2.549 229 A HA 0.705 5.025 4.320 -0.000 0.000 0.297 229 A C -0.462 177.096 177.584 -0.042 0.000 1.061 229 A CA -0.724 51.306 52.037 -0.012 0.000 0.690 229 A CB 1.134 20.041 19.000 -0.155 0.000 1.287 229 A HN 0.951 nan 8.150 nan 0.000 0.402 230 C N 0.480 119.748 119.300 -0.052 0.000 2.656 230 C HA 0.754 5.213 4.460 -0.000 0.000 0.391 230 C C 0.123 175.032 174.990 -0.135 0.000 1.300 230 C CA -0.505 58.479 59.018 -0.057 0.000 2.302 230 C CB -0.218 27.503 27.740 -0.030 0.000 2.655 230 C HN 0.715 nan 8.230 nan 0.000 0.656 231 V N 3.845 123.682 119.914 -0.129 0.000 2.419 231 V HA 0.573 4.692 4.120 -0.000 0.000 0.287 231 V C 0.809 176.832 176.094 -0.119 0.000 1.017 231 V CA 0.671 62.868 62.300 -0.171 0.000 0.844 231 V CB 0.748 32.463 31.823 -0.180 0.000 1.011 231 V HN 1.276 nan 8.190 nan 0.000 0.429 232 G N 3.221 111.963 108.800 -0.097 0.000 2.760 232 G HA2 0.272 4.231 3.960 -0.000 0.000 0.214 232 G HA3 0.272 4.231 3.960 -0.000 0.000 0.214 232 G C 1.188 176.117 174.900 0.048 0.000 1.212 232 G CA 0.926 46.008 45.100 -0.030 0.000 0.858 232 G HN 0.813 nan 8.290 nan 0.000 0.611 233 G N -1.313 107.453 108.800 -0.057 0.000 2.748 233 G HA2 0.406 4.366 3.960 -0.000 0.000 0.204 233 G HA3 0.406 4.366 3.960 -0.000 0.000 0.204 233 G C 1.040 175.875 174.900 -0.109 0.000 1.095 233 G CA 0.863 45.856 45.100 -0.179 0.000 0.775 233 G HN 1.646 nan 8.290 nan 0.000 0.531 234 G N 0.127 108.861 108.800 -0.110 0.000 2.205 234 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.180 234 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.180 234 G C 1.515 176.447 174.900 0.053 0.000 1.004 234 G CA 1.023 46.093 45.100 -0.049 0.000 0.670 234 G HN 1.170 nan 8.290 nan 0.000 0.496 235 S N 1.318 117.007 115.700 -0.018 0.000 2.357 235 S HA -0.120 4.350 4.470 -0.000 0.000 0.221 235 S C 2.042 176.623 174.600 -0.032 0.000 1.031 235 S CA 1.918 60.133 58.200 0.024 0.000 0.982 235 S CB -0.571 62.683 63.200 0.090 0.000 0.853 235 S HN 1.104 nan 8.310 nan 0.000 0.458 236 N N 2.764 121.320 118.700 -0.241 0.000 2.216 236 N HA 0.084 4.823 4.740 -0.000 0.000 0.183 236 N C 1.766 177.088 175.510 -0.313 0.000 1.017 236 N CA 1.194 53.957 53.050 -0.478 0.000 0.861 236 N CB -0.642 37.177 38.487 -1.112 0.000 0.986 236 N HN 0.490 nan 8.380 nan 0.000 0.428 237 A N 0.583 123.194 122.820 -0.348 0.000 1.873 237 A HA 0.005 4.324 4.320 -0.000 0.000 0.215 237 A C 2.227 179.406 177.584 -0.675 0.000 1.186 237 A CA 1.149 52.814 52.037 -0.621 0.000 0.616 237 A CB -0.829 17.750 19.000 -0.701 0.000 0.823 237 A HN 0.352 nan 8.150 nan 0.000 0.442 238 I N 0.168 120.621 120.570 -0.195 0.000 2.493 238 I HA -0.069 4.101 4.170 -0.000 0.000 0.254 238 I C 2.268 178.377 176.117 -0.014 0.000 1.160 238 I CA 1.204 62.444 61.300 -0.101 0.000 1.445 238 I CB -0.419 37.513 38.000 -0.114 0.000 1.086 238 I HN 0.245 nan 8.210 nan 0.000 0.433 239 G N 0.044 108.834 108.800 -0.017 0.000 2.408 239 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.217 239 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.217 239 G C 1.601 176.555 174.900 0.091 0.000 1.150 239 G CA 1.033 46.169 45.100 0.060 0.000 0.776 239 G HN 0.393 nan 8.290 nan 0.000 0.542 240 M N -0.196 119.435 119.600 0.051 0.000 2.236 240 M HA 0.268 4.747 4.480 -0.000 0.000 0.266 240 M C 1.859 178.434 176.300 0.459 0.000 1.070 240 M CA 0.988 56.410 55.300 0.203 0.000 1.137 240 M CB -0.370 32.307 32.600 0.128 0.000 1.378 240 M HN 0.081 nan 8.290 nan 0.000 0.426 241 F N 0.553 120.629 119.950 0.210 0.000 2.206 241 F HA 0.187 4.714 4.527 -0.001 0.000 0.298 241 F C 2.536 178.466 175.800 0.217 0.000 1.090 241 F CA 0.558 58.699 58.000 0.235 0.000 1.323 241 F CB -1.970 37.125 39.000 0.159 0.000 1.028 241 F HN 0.276 nan 8.300 nan 0.000 0.492 242 A N 0.341 123.360 122.820 0.332 0.000 1.881 242 A HA -0.325 3.994 4.320 -0.000 0.000 0.219 242 A C 1.979 179.630 177.584 0.112 0.000 1.215 242 A CA 2.488 54.641 52.037 0.194 0.000 0.648 242 A CB -1.292 17.789 19.000 0.135 0.000 0.832 242 A HN 0.316 nan 8.150 nan 0.000 0.455 243 D N -2.297 118.104 120.400 0.001 0.000 2.350 243 D HA -0.018 4.622 4.640 -0.000 0.000 0.216 243 D C 0.984 177.112 176.300 -0.287 0.000 0.968 243 D CA 0.682 54.572 54.000 -0.182 0.000 0.894 243 D CB -0.156 40.441 40.800 -0.339 0.000 0.909 243 D HN 0.439 nan 8.370 nan 0.000 0.520 244 F N -0.536 119.462 119.950 0.080 0.000 2.721 244 F HA 0.307 4.834 4.527 -0.000 0.000 0.301 244 F C 1.798 177.615 175.800 0.027 0.000 1.096 244 F CA -0.225 57.801 58.000 0.044 0.000 1.308 244 F CB -0.059 38.962 39.000 0.035 0.000 1.086 244 F HN -0.035 nan 8.300 nan 0.000 0.587 245 I N 0.459 121.142 120.570 0.188 0.000 2.194 245 I HA -0.362 3.808 4.170 -0.000 0.000 0.246 245 I C 1.531 177.706 176.117 0.097 0.000 1.093 245 I CA 1.371 62.749 61.300 0.129 0.000 1.355 245 I CB -0.314 37.768 38.000 0.137 0.000 1.046 245 I HN 0.127 nan 8.210 nan 0.000 0.413 246 N N 0.345 119.098 118.700 0.088 0.000 2.461 246 N HA -0.031 4.708 4.740 -0.000 0.000 0.188 246 N C -0.199 175.351 175.510 0.068 0.000 1.134 246 N CA 0.628 53.719 53.050 0.069 0.000 0.878 246 N CB -0.187 38.334 38.487 0.056 0.000 0.972 246 N HN 0.301 nan 8.380 nan 0.000 0.456 247 D N 0.595 121.054 120.400 0.097 0.000 2.494 247 D HA 0.031 4.671 4.640 -0.000 0.000 0.217 247 D C 1.273 177.616 176.300 0.071 0.000 1.153 247 D CA 0.055 54.116 54.000 0.101 0.000 0.954 247 D CB 0.695 41.607 40.800 0.187 0.000 1.034 247 D HN 0.230 nan 8.370 nan 0.000 0.518 248 T N -1.464 113.115 114.554 0.042 0.000 2.760 248 T HA -0.257 4.093 4.350 -0.000 0.000 0.269 248 T C 1.894 176.594 174.700 -0.000 0.000 1.047 248 T CA 1.622 63.732 62.100 0.017 0.000 1.139 248 T CB -0.119 68.757 68.868 0.015 0.000 0.855 248 T HN 0.257 nan 8.240 nan 0.000 0.471 249 S N 0.337 116.041 115.700 0.007 0.000 2.522 249 S HA 0.161 4.631 4.470 -0.000 0.000 0.227 249 S C 0.677 175.257 174.600 -0.033 0.000 0.986 249 S CA -0.293 57.901 58.200 -0.010 0.000 0.929 249 S CB -0.539 62.661 63.200 0.001 0.000 0.769 249 S HN 0.407 nan 8.310 nan 0.000 0.529 250 V N 2.516 122.410 119.914 -0.034 0.000 2.406 250 V HA 0.603 4.723 4.120 -0.000 0.000 0.272 250 V C 1.075 177.081 176.094 -0.148 0.000 1.043 250 V CA -0.440 61.798 62.300 -0.104 0.000 0.915 250 V CB 0.521 32.272 31.823 -0.121 0.000 0.988 250 V HN 0.443 nan 8.190 nan 0.000 0.466 251 G N 5.041 113.739 108.800 -0.169 0.000 2.467 251 G HA2 0.529 4.489 3.960 -0.000 0.000 0.257 251 G HA3 0.529 4.489 3.960 -0.000 0.000 0.257 251 G C -0.645 174.069 174.900 -0.309 0.000 1.227 251 G CA -0.500 44.480 45.100 -0.199 0.000 0.835 251 G HN 0.643 nan 8.290 nan 0.000 0.556 252 L N 2.502 123.458 121.223 -0.445 0.000 2.345 252 L HA 0.444 4.784 4.340 -0.000 0.000 0.274 252 L C -0.430 176.014 176.870 -0.708 0.000 0.999 252 L CA -0.418 53.899 54.840 -0.872 0.000 0.849 252 L CB 1.492 42.749 42.059 -1.336 0.000 1.220 252 L HN 0.316 nan 8.230 nan 0.000 0.422 253 I N 2.580 122.924 120.570 -0.377 0.000 2.382 253 I HA 0.448 4.617 4.170 -0.000 0.000 0.286 253 I C 0.592 176.697 176.117 -0.021 0.000 1.002 253 I CA -0.382 60.773 61.300 -0.242 0.000 1.135 253 I CB 1.908 39.838 38.000 -0.117 0.000 1.288 253 I HN 0.594 nan 8.210 nan 0.000 0.448 254 G N 5.543 114.195 108.800 -0.248 0.000 2.348 254 G HA2 0.580 4.540 3.960 -0.000 0.000 0.312 254 G HA3 0.580 4.540 3.960 -0.000 0.000 0.312 254 G C -0.767 174.124 174.900 -0.015 0.000 1.126 254 G CA -0.325 44.761 45.100 -0.024 0.000 0.865 254 G HN 0.338 nan 8.290 nan 0.000 0.474 255 V N 2.773 122.692 119.914 0.009 0.000 2.350 255 V HA 0.308 4.428 4.120 -0.000 0.000 0.285 255 V C 0.002 176.105 176.094 0.015 0.000 1.014 255 V CA -0.750 61.553 62.300 0.005 0.000 0.831 255 V CB 1.071 32.918 31.823 0.040 0.000 1.000 255 V HN 0.805 nan 8.190 nan 0.000 0.433 256 E N 6.297 126.515 120.200 0.031 0.000 2.283 256 E HA 0.382 4.732 4.350 -0.000 0.000 0.267 256 E C -2.498 174.098 176.600 -0.007 0.000 1.045 256 E CA -2.019 54.379 56.400 -0.004 0.000 0.884 256 E CB 1.454 31.174 29.700 0.033 0.000 1.106 256 E HN 0.425 nan 8.360 nan 0.000 0.408 257 P HA 0.032 nan 4.420 nan 0.000 0.282 257 P C 0.004 177.350 177.300 0.077 0.000 1.262 257 P CA -0.017 63.038 63.100 -0.075 0.000 0.773 257 P CB 1.113 32.655 31.700 -0.264 0.000 0.879 258 G N 2.416 111.299 108.800 0.139 0.000 2.939 258 G HA2 0.261 4.221 3.960 -0.000 0.000 0.210 258 G HA3 0.261 4.221 3.960 -0.000 0.000 0.210 258 G C 0.964 175.963 174.900 0.166 0.000 1.160 258 G CA 0.508 45.673 45.100 0.108 0.000 0.770 258 G HN 0.803 nan 8.290 nan 0.000 0.543 259 G N 0.815 109.710 108.800 0.158 0.000 2.651 259 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.315 259 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.315 259 G C 0.866 175.866 174.900 0.168 0.000 1.258 259 G CA 0.533 45.742 45.100 0.183 0.000 1.002 259 G HN 0.402 nan 8.290 nan 0.000 0.551 260 H N 2.549 121.803 119.070 0.306 0.000 2.547 260 H HA 0.392 4.948 4.556 -0.000 0.000 0.266 260 H C 1.519 176.901 175.328 0.090 0.000 0.988 260 H CA 1.500 57.627 56.048 0.132 0.000 1.147 260 H CB -0.309 29.458 29.762 0.009 0.000 1.365 260 H HN 1.799 nan 8.280 nan 0.000 0.589 261 G N 0.229 109.140 108.800 0.186 0.000 2.653 261 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.656 261 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.656 261 G C 0.428 175.367 174.900 0.064 0.000 1.419 261 G CA -0.556 44.602 45.100 0.096 0.000 0.862 261 G HN -0.002 nan 8.290 nan 0.000 0.639 262 I N 1.517 122.042 120.570 -0.075 0.000 2.208 262 I HA -0.147 4.023 4.170 -0.000 0.000 0.245 262 I C 2.864 178.941 176.117 -0.066 0.000 1.097 262 I CA 2.340 63.494 61.300 -0.243 0.000 1.363 262 I CB -0.801 36.831 38.000 -0.614 0.000 1.051 262 I HN 0.865 nan 8.210 nan 0.000 0.413 263 E N 1.189 121.362 120.200 -0.045 0.000 2.333 263 E HA -0.209 4.140 4.350 -0.000 0.000 0.198 263 E C 1.719 178.342 176.600 0.037 0.000 1.007 263 E CA 1.733 58.131 56.400 -0.003 0.000 0.845 263 E CB -1.080 28.617 29.700 -0.005 0.000 0.766 263 E HN 0.601 nan 8.360 nan 0.000 0.507 264 T N -3.406 111.188 114.554 0.068 0.000 3.088 264 T HA 0.278 4.627 4.350 -0.000 0.000 0.259 264 T C 1.664 176.412 174.700 0.080 0.000 1.122 264 T CA 1.023 63.164 62.100 0.069 0.000 1.095 264 T CB -0.223 68.700 68.868 0.091 0.000 0.930 264 T HN 0.386 nan 8.240 nan 0.000 0.508 265 G N 1.446 110.333 108.800 0.144 0.000 2.245 265 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.264 265 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.264 265 G C -0.002 174.891 174.900 -0.011 0.000 0.985 265 G CA 0.240 45.401 45.100 0.101 0.000 0.625 265 G HN 0.648 nan 8.290 nan 0.000 0.536 266 E N 1.221 121.472 120.200 0.085 0.000 1.932 266 E HA 0.493 4.843 4.350 -0.000 0.000 0.259 266 E C 0.380 177.126 176.600 0.244 0.000 1.099 266 E CA 0.019 56.465 56.400 0.077 0.000 0.970 266 E CB 0.067 29.799 29.700 0.052 0.000 1.143 266 E HN 0.889 nan 8.360 nan 0.000 0.441 267 H N -1.497 117.671 119.070 0.162 0.000 2.984 267 H HA 0.653 5.209 4.556 -0.000 0.000 0.277 267 H C -0.005 175.355 175.328 0.053 0.000 1.502 267 H CA -1.233 54.883 56.048 0.114 0.000 1.195 267 H CB 1.055 30.851 29.762 0.056 0.000 1.866 267 H HN 0.162 nan 8.280 nan 0.000 0.594 268 G N -1.056 107.898 108.800 0.256 0.000 4.917 268 G HA2 0.533 4.493 3.960 -0.000 0.000 0.244 268 G HA3 0.533 4.493 3.960 -0.000 0.000 0.244 268 G C -0.593 174.424 174.900 0.194 0.000 1.072 268 G CA -0.004 45.170 45.100 0.124 0.000 0.850 268 G HN 0.851 nan 8.290 nan 0.000 0.559 269 A N 1.757 124.841 122.820 0.441 0.000 3.215 269 A HA 0.659 4.979 4.320 -0.000 0.000 0.320 269 A C -0.938 176.775 177.584 0.215 0.000 1.084 269 A CA -1.201 50.971 52.037 0.225 0.000 0.969 269 A CB 0.876 19.962 19.000 0.143 0.000 1.064 269 A HN 0.187 nan 8.150 nan 0.000 0.513 270 P HA -0.175 nan 4.420 nan 0.000 0.221 270 P C 1.609 178.909 177.300 0.000 0.000 1.150 270 P CA 0.549 63.701 63.100 0.087 0.000 0.800 270 P CB 0.275 31.995 31.700 0.034 0.000 0.787 271 L N -0.450 120.733 121.223 -0.067 0.000 2.017 271 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 271 L C 2.184 178.947 176.870 -0.178 0.000 1.073 271 L CA 1.860 56.595 54.840 -0.175 0.000 0.745 271 L CB -0.276 41.588 42.059 -0.325 0.000 0.894 271 L HN -0.159 nan 8.230 nan 0.000 0.432 272 K N -1.645 118.631 120.400 -0.207 0.000 2.352 272 K HA 0.122 4.442 4.320 -0.000 0.000 0.194 272 K C 0.630 176.815 176.600 -0.692 0.000 1.038 272 K CA 0.520 56.556 56.287 -0.419 0.000 1.023 272 K CB 0.288 32.502 32.500 -0.477 0.000 0.840 272 K HN 0.485 nan 8.250 nan 0.000 0.519 273 H N -1.006 118.063 119.070 -0.003 0.000 2.885 273 H HA 0.284 4.840 4.556 -0.000 0.000 0.254 273 H C 0.728 176.121 175.328 0.108 0.000 1.185 273 H CA -0.039 56.024 56.048 0.026 0.000 1.029 273 H CB 0.981 30.687 29.762 -0.092 0.000 1.743 273 H HN 0.088 nan 8.280 nan 0.000 0.632 274 G N 0.417 109.293 108.800 0.126 0.000 2.890 274 G HA2 0.544 4.504 3.960 -0.000 0.000 0.189 274 G HA3 0.544 4.504 3.960 -0.000 0.000 0.189 274 G C -0.634 174.308 174.900 0.069 0.000 1.342 274 G CA -0.654 44.510 45.100 0.106 0.000 1.026 274 G HN 0.150 nan 8.290 nan 0.000 0.579 275 R N -1.274 119.261 120.500 0.058 0.000 2.584 275 R HA 0.466 4.806 4.340 -0.000 0.000 0.276 275 R C -1.113 175.231 176.300 0.072 0.000 1.046 275 R CA -0.577 55.560 56.100 0.061 0.000 0.906 275 R CB 2.158 32.488 30.300 0.050 0.000 1.215 275 R HN 0.364 nan 8.270 nan 0.000 0.449 276 V N 3.353 123.330 119.914 0.105 0.000 2.599 276 V HA 0.377 4.496 4.120 -0.000 0.000 0.300 276 V C 0.940 177.089 176.094 0.090 0.000 1.034 276 V CA 1.063 63.448 62.300 0.143 0.000 1.115 276 V CB 0.830 32.778 31.823 0.208 0.000 0.934 276 V HN 0.953 nan 8.190 nan 0.000 0.485 277 G N 4.144 112.996 108.800 0.086 0.000 2.827 277 G HA2 0.751 4.711 3.960 -0.000 0.000 0.296 277 G HA3 0.751 4.711 3.960 -0.000 0.000 0.296 277 G C -1.455 173.457 174.900 0.021 0.000 1.362 277 G CA -0.800 44.327 45.100 0.045 0.000 0.809 277 G HN 0.544 nan 8.290 nan 0.000 0.522 278 I N 0.670 121.231 120.570 -0.015 0.000 2.439 278 I HA 0.519 4.689 4.170 -0.000 0.000 0.285 278 I C -1.374 174.792 176.117 0.082 0.000 1.021 278 I CA -0.629 60.606 61.300 -0.109 0.000 1.091 278 I CB 1.921 39.702 38.000 -0.366 0.000 1.242 278 I HN 0.576 nan 8.210 nan 0.000 0.439 279 Y N 6.881 127.182 120.300 0.002 0.000 2.662 279 Y HA 0.314 4.864 4.550 -0.000 0.000 0.334 279 Y C -0.303 175.736 175.900 0.232 0.000 1.185 279 Y CA -1.544 56.607 58.100 0.085 0.000 1.074 279 Y CB 0.971 39.456 38.460 0.042 0.000 1.330 279 Y HN 0.467 nan 8.280 nan 0.000 0.458 280 F N 3.764 122.996 119.950 -1.196 0.000 3.090 280 F HA -0.109 4.417 4.527 -0.000 0.000 0.282 280 F C 1.039 176.707 175.800 -0.219 0.000 0.923 280 F CA 2.242 59.753 58.000 -0.815 0.000 0.977 280 F CB -0.965 37.544 39.000 -0.818 0.000 0.954 280 F HN 1.603 nan 8.300 nan 0.000 0.695 281 G N 0.802 109.536 108.800 -0.110 0.000 2.148 281 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.254 281 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.254 281 G C 0.241 175.225 174.900 0.141 0.000 0.981 281 G CA 0.708 45.807 45.100 -0.001 0.000 0.670 281 G HN 1.482 nan 8.290 nan 0.000 0.528 282 M N -2.410 117.274 119.600 0.140 0.000 2.622 282 M HA 0.760 5.240 4.480 -0.000 0.000 0.276 282 M C -0.824 175.540 176.300 0.105 0.000 1.265 282 M CA -1.229 54.200 55.300 0.216 0.000 0.850 282 M CB 1.754 34.452 32.600 0.164 0.000 1.720 282 M HN -0.007 nan 8.290 nan 0.000 0.465 283 K N 1.453 121.953 120.400 0.167 0.000 2.240 283 K HA 0.840 5.160 4.320 -0.000 0.000 0.271 283 K C -1.523 175.271 176.600 0.324 0.000 1.018 283 K CA -0.138 56.227 56.287 0.131 0.000 0.874 283 K CB 1.234 33.847 32.500 0.190 0.000 1.098 283 K HN 0.878 nan 8.250 nan 0.000 0.458 284 A N 4.836 127.823 122.820 0.279 0.000 2.566 284 A HA 0.494 4.814 4.320 -0.000 0.000 0.290 284 A C -2.998 174.692 177.584 0.176 0.000 1.071 284 A CA -1.329 50.877 52.037 0.280 0.000 0.658 284 A CB 1.240 20.358 19.000 0.197 0.000 1.285 284 A HN 0.525 nan 8.150 nan 0.000 0.427 285 P HA 0.422 nan 4.420 nan 0.000 0.268 285 P C -0.712 176.614 177.300 0.043 0.000 1.204 285 P CA 0.420 63.548 63.100 0.046 0.000 0.768 285 P CB 0.353 32.029 31.700 -0.041 0.000 0.842 286 M N 2.473 122.096 119.600 0.039 0.000 2.619 286 M HA 0.439 4.919 4.480 -0.000 0.000 0.297 286 M C -0.360 175.935 176.300 -0.009 0.000 1.229 286 M CA -0.898 54.407 55.300 0.009 0.000 0.860 286 M CB 1.795 34.406 32.600 0.018 0.000 1.741 286 M HN 0.172 nan 8.290 nan 0.000 0.462 287 M N 3.108 122.676 119.600 -0.052 0.000 2.108 287 M HA 0.293 4.773 4.480 -0.000 0.000 0.347 287 M C -0.270 175.980 176.300 -0.082 0.000 1.326 287 M CA 0.275 55.537 55.300 -0.063 0.000 1.126 287 M CB -0.378 32.159 32.600 -0.106 0.000 1.606 287 M HN 0.606 nan 8.290 nan 0.000 0.462 288 Q N 1.327 121.095 119.800 -0.055 0.000 2.462 288 Q HA 0.666 5.006 4.340 -0.000 0.000 0.285 288 Q C -0.519 175.456 176.000 -0.043 0.000 1.035 288 Q CA -1.060 54.705 55.803 -0.063 0.000 0.799 288 Q CB 1.156 29.863 28.738 -0.052 0.000 1.452 288 Q HN 0.595 nan 8.270 nan 0.000 0.404 289 T N -1.840 112.685 114.554 -0.048 0.000 2.766 289 T HA 0.435 4.785 4.350 -0.000 0.000 0.295 289 T C 1.217 175.906 174.700 -0.017 0.000 1.024 289 T CA -0.012 62.069 62.100 -0.032 0.000 1.018 289 T CB 0.879 69.725 68.868 -0.036 0.000 1.002 289 T HN 0.804 nan 8.240 nan 0.000 0.532 290 A N 0.235 123.050 122.820 -0.009 0.000 2.070 290 A HA -0.039 4.280 4.320 -0.000 0.000 0.220 290 A C 1.927 179.509 177.584 -0.003 0.000 1.159 290 A CA 1.525 53.561 52.037 -0.001 0.000 0.656 290 A CB -0.914 18.088 19.000 0.003 0.000 0.800 290 A HN 0.873 nan 8.150 nan 0.000 0.453 291 D N -1.726 118.668 120.400 -0.010 0.000 2.289 291 D HA 0.229 4.869 4.640 -0.000 0.000 0.207 291 D C 1.403 177.695 176.300 -0.015 0.000 0.966 291 D CA 1.382 55.376 54.000 -0.011 0.000 0.868 291 D CB 0.147 40.938 40.800 -0.016 0.000 0.943 291 D HN 0.569 nan 8.370 nan 0.000 0.514 292 G N 0.047 108.834 108.800 -0.021 0.000 2.148 292 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.203 292 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.203 292 G C 0.008 174.879 174.900 -0.049 0.000 0.993 292 G CA -0.418 44.667 45.100 -0.026 0.000 0.661 292 G HN 0.127 nan 8.290 nan 0.000 0.518 293 Q N 0.420 120.183 119.800 -0.061 0.000 2.259 293 Q HA 0.497 4.837 4.340 -0.000 0.000 0.249 293 Q C 0.816 176.737 176.000 -0.131 0.000 0.914 293 Q CA -0.485 55.263 55.803 -0.091 0.000 0.904 293 Q CB 1.401 30.093 28.738 -0.076 0.000 1.213 293 Q HN 0.349 nan 8.270 nan 0.000 0.428 294 I N 1.857 122.301 120.570 -0.211 0.000 2.529 294 I HA 0.134 4.304 4.170 -0.000 0.000 0.284 294 I C 0.837 176.823 176.117 -0.220 0.000 1.082 294 I CA 0.252 61.384 61.300 -0.279 0.000 1.406 294 I CB 0.204 37.866 38.000 -0.564 0.000 1.405 294 I HN 0.497 nan 8.210 nan 0.000 0.548 295 E N 3.988 124.078 120.200 -0.183 0.000 2.299 295 E HA 0.432 4.782 4.350 -0.000 0.000 0.260 295 E C -0.767 175.746 176.600 -0.146 0.000 0.944 295 E CA -0.854 55.461 56.400 -0.142 0.000 0.815 295 E CB 1.627 31.261 29.700 -0.110 0.000 1.252 295 E HN 0.472 nan 8.360 nan 0.000 0.418 296 E N 0.339 120.474 120.200 -0.108 0.000 2.349 296 E HA 0.267 4.617 4.350 -0.000 0.000 0.262 296 E C -0.771 175.779 176.600 -0.082 0.000 1.088 296 E CA -0.265 56.080 56.400 -0.091 0.000 0.899 296 E CB 1.194 30.866 29.700 -0.048 0.000 1.044 296 E HN 0.132 nan 8.360 nan 0.000 0.420 297 S N 0.780 116.433 115.700 -0.078 0.000 2.585 297 S HA 0.251 4.720 4.470 -0.000 0.000 0.277 297 S C -1.256 173.320 174.600 -0.040 0.000 1.241 297 S CA -0.509 57.649 58.200 -0.069 0.000 1.041 297 S CB 0.368 63.527 63.200 -0.069 0.000 0.987 297 S HN 0.393 nan 8.310 nan 0.000 0.512 298 Y N 1.894 122.142 120.300 -0.087 0.000 2.393 298 Y HA 0.672 5.222 4.550 -0.001 0.000 0.341 298 Y C -0.246 175.609 175.900 -0.076 0.000 0.988 298 Y CA -0.432 57.619 58.100 -0.080 0.000 1.078 298 Y CB 1.422 39.825 38.460 -0.095 0.000 1.203 298 Y HN 0.586 nan 8.280 nan 0.000 0.453 299 S N 5.887 120.581 115.700 -1.677 0.000 2.552 299 S HA 0.284 4.753 4.470 -0.000 0.000 0.272 299 S C 0.159 174.189 174.600 -0.950 0.000 1.150 299 S CA -0.700 56.815 58.200 -1.143 0.000 0.849 299 S CB 0.876 63.800 63.200 -0.460 0.000 1.113 299 S HN 0.980 nan 8.310 nan 0.000 0.458 300 I N 2.514 122.831 120.570 -0.422 0.000 2.454 300 I HA 0.019 4.189 4.170 -0.000 0.000 0.254 300 I C 0.813 176.882 176.117 -0.081 0.000 1.156 300 I CA 1.106 62.340 61.300 -0.111 0.000 1.433 300 I CB -0.060 37.952 38.000 0.019 0.000 1.082 300 I HN 0.557 nan 8.210 nan 0.000 0.432 301 S N 0.381 116.039 115.700 -0.071 0.000 2.411 301 S HA 0.441 4.911 4.470 -0.000 0.000 0.294 301 S C 1.129 175.675 174.600 -0.089 0.000 1.115 301 S CA 0.063 58.246 58.200 -0.027 0.000 1.071 301 S CB 1.441 64.665 63.200 0.040 0.000 0.967 301 S HN 0.400 nan 8.310 nan 0.000 0.488 302 A N 4.684 127.475 122.820 -0.048 0.000 1.978 302 A HA 0.050 4.369 4.320 -0.000 0.000 0.220 302 A C 2.004 179.568 177.584 -0.033 0.000 1.170 302 A CA 1.708 53.719 52.037 -0.043 0.000 0.636 302 A CB -1.062 17.932 19.000 -0.011 0.000 0.810 302 A HN 0.957 nan 8.150 nan 0.000 0.448 303 G N -1.022 107.768 108.800 -0.017 0.000 2.744 303 G HA2 0.195 4.155 3.960 -0.000 0.000 0.211 303 G HA3 0.195 4.155 3.960 -0.000 0.000 0.211 303 G C 0.907 175.793 174.900 -0.023 0.000 1.143 303 G CA 0.266 45.364 45.100 -0.003 0.000 0.788 303 G HN 0.435 nan 8.290 nan 0.000 0.534 304 L N 1.674 122.853 121.223 -0.073 0.000 2.912 304 L HA 0.186 4.526 4.340 -0.000 0.000 0.240 304 L C 1.114 177.944 176.870 -0.068 0.000 1.262 304 L CA -0.183 54.599 54.840 -0.097 0.000 1.058 304 L CB 0.380 42.306 42.059 -0.222 0.000 1.383 304 L HN 0.172 nan 8.230 nan 0.000 0.512 305 D N -0.448 119.936 120.400 -0.027 0.000 2.355 305 D HA -0.155 4.485 4.640 -0.000 0.000 0.218 305 D C 0.711 177.038 176.300 0.045 0.000 1.004 305 D CA -0.265 53.725 54.000 -0.016 0.000 0.880 305 D CB -0.019 40.770 40.800 -0.018 0.000 0.911 305 D HN 0.117 nan 8.370 nan 0.000 0.528 306 F N 3.442 123.348 119.950 -0.074 0.000 2.533 306 F HA 0.150 4.677 4.527 -0.001 0.000 0.378 306 F C -1.437 174.339 175.800 -0.040 0.000 1.070 306 F CA -2.367 55.595 58.000 -0.064 0.000 1.172 306 F CB 0.891 39.854 39.000 -0.060 0.000 1.085 306 F HN -0.179 nan 8.300 nan 0.000 0.552 307 P HA -0.033 nan 4.420 nan 0.000 0.252 307 P C -0.025 177.076 177.300 -0.333 0.000 1.265 307 P CA 0.610 63.505 63.100 -0.343 0.000 0.775 307 P CB 0.369 31.890 31.700 -0.297 0.000 1.128 308 S N -1.670 113.746 115.700 -0.473 0.000 3.359 308 S HA 0.667 5.137 4.470 -0.000 0.000 0.323 308 S C -1.348 173.363 174.600 0.186 0.000 1.143 308 S CA -0.530 57.592 58.200 -0.132 0.000 0.989 308 S CB 1.287 64.421 63.200 -0.110 0.000 1.375 308 S HN -0.112 nan 8.310 nan 0.000 0.728 309 V N 0.239 120.325 119.914 0.287 0.000 3.167 309 V HA 0.680 4.799 4.120 -0.000 0.000 0.293 309 V C 0.062 176.278 176.094 0.202 0.000 1.379 309 V CA 0.023 62.458 62.300 0.225 0.000 1.019 309 V CB 1.308 33.138 31.823 0.011 0.000 1.115 309 V HN 1.226 nan 8.190 nan 0.000 0.442 310 G N 4.780 113.675 108.800 0.157 0.000 2.353 310 G HA2 0.312 4.272 3.960 -0.000 0.000 0.239 310 G HA3 0.312 4.272 3.960 -0.000 0.000 0.239 310 G C -1.182 173.719 174.900 0.002 0.000 1.295 310 G CA -0.003 45.151 45.100 0.090 0.000 0.884 310 G HN 0.700 nan 8.290 nan 0.000 0.537 311 P HA -0.184 nan 4.420 nan 0.000 0.218 311 P C 1.385 178.588 177.300 -0.161 0.000 1.149 311 P CA 1.111 64.233 63.100 0.035 0.000 0.817 311 P CB 0.260 32.136 31.700 0.293 0.000 0.785 312 Q N -1.109 118.309 119.800 -0.637 0.000 2.224 312 Q HA -0.178 4.161 4.340 -0.000 0.000 0.203 312 Q C 2.246 178.051 176.000 -0.325 0.000 0.970 312 Q CA 1.090 56.405 55.803 -0.813 0.000 0.865 312 Q CB -0.268 27.697 28.738 -1.289 0.000 0.922 312 Q HN 0.367 nan 8.270 nan 0.000 0.445 313 H N -0.632 118.341 119.070 -0.161 0.000 2.363 313 H HA -0.018 4.538 4.556 -0.000 0.000 0.301 313 H C 1.975 177.109 175.328 -0.323 0.000 1.074 313 H CA 1.337 57.310 56.048 -0.125 0.000 1.354 313 H CB -0.175 29.449 29.762 -0.230 0.000 1.397 313 H HN 0.418 nan 8.280 nan 0.000 0.516 314 A N 0.859 123.472 122.820 -0.345 0.000 1.940 314 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 314 A C 2.301 179.608 177.584 -0.461 0.000 1.176 314 A CA 1.676 53.286 52.037 -0.712 0.000 0.631 314 A CB -0.971 17.160 19.000 -1.449 0.000 0.814 314 A HN 0.472 nan 8.150 nan 0.000 0.446 315 Y N 0.343 120.536 120.300 -0.178 0.000 2.163 315 Y HA -0.081 4.469 4.550 -0.000 0.000 0.288 315 Y C 1.932 177.935 175.900 0.172 0.000 1.136 315 Y CA 1.614 59.859 58.100 0.242 0.000 1.147 315 Y CB -0.372 38.329 38.460 0.402 0.000 0.987 315 Y HN 0.199 nan 8.280 nan 0.000 0.509 316 L N 0.314 121.526 121.223 -0.020 0.000 2.083 316 L HA -0.241 4.099 4.340 -0.000 0.000 0.209 316 L C 2.284 179.169 176.870 0.024 0.000 1.083 316 L CA 1.741 56.558 54.840 -0.039 0.000 0.752 316 L CB -0.688 41.469 42.059 0.163 0.000 0.899 316 L HN 0.302 nan 8.230 nan 0.000 0.433 317 N N -0.024 118.747 118.700 0.118 0.000 2.106 317 N HA -0.205 4.535 4.740 -0.000 0.000 0.188 317 N C 2.058 177.587 175.510 0.031 0.000 1.029 317 N CA 1.743 54.880 53.050 0.145 0.000 0.848 317 N CB -0.104 38.397 38.487 0.023 0.000 1.007 317 N HN 0.318 nan 8.380 nan 0.000 0.423 318 S N 0.598 116.303 115.700 0.009 0.000 2.383 318 S HA -0.182 4.288 4.470 -0.000 0.000 0.229 318 S C 1.986 176.579 174.600 -0.012 0.000 1.030 318 S CA 1.355 59.590 58.200 0.059 0.000 1.002 318 S CB -1.027 62.314 63.200 0.236 0.000 0.829 318 S HN 0.594 nan 8.310 nan 0.000 0.467 319 I N -2.191 118.300 120.570 -0.133 0.000 3.684 319 I HA 0.495 4.665 4.170 -0.000 0.000 0.304 319 I C 1.478 177.553 176.117 -0.071 0.000 1.278 319 I CA 0.274 61.499 61.300 -0.125 0.000 1.272 319 I CB -0.804 37.047 38.000 -0.249 0.000 1.029 319 I HN 0.422 nan 8.210 nan 0.000 0.458 320 G N 2.440 111.212 108.800 -0.047 0.000 2.148 320 G HA2 -0.375 3.584 3.960 -0.000 0.000 0.254 320 G HA3 -0.375 3.584 3.960 -0.000 0.000 0.254 320 G C 0.962 175.834 174.900 -0.047 0.000 0.981 320 G CA 0.649 45.731 45.100 -0.030 0.000 0.670 320 G HN 0.524 nan 8.290 nan 0.000 0.528 321 R N 0.612 121.075 120.500 -0.062 0.000 2.093 321 R HA 0.560 4.900 4.340 -0.000 0.000 0.224 321 R C 1.403 177.634 176.300 -0.115 0.000 1.101 321 R CA 2.177 58.234 56.100 -0.071 0.000 0.979 321 R CB -0.243 30.023 30.300 -0.056 0.000 0.877 321 R HN 1.122 nan 8.270 nan 0.000 0.441 322 A N -0.080 122.687 122.820 -0.088 0.000 2.380 322 A HA 0.574 4.894 4.320 -0.000 0.000 0.315 322 A C -1.501 175.962 177.584 -0.200 0.000 1.101 322 A CA -0.863 51.033 52.037 -0.235 0.000 0.771 322 A CB 1.151 20.028 19.000 -0.206 0.000 1.287 322 A HN 0.275 nan 8.150 nan 0.000 0.436 323 D N 0.360 120.523 120.400 -0.394 0.000 2.362 323 D HA 0.523 5.163 4.640 -0.000 0.000 0.247 323 D C -1.552 174.438 176.300 -0.517 0.000 1.050 323 D CA 0.432 54.274 54.000 -0.264 0.000 0.839 323 D CB 1.488 42.183 40.800 -0.175 0.000 1.283 323 D HN 0.410 nan 8.370 nan 0.000 0.477 324 Y N 0.089 120.352 120.300 -0.061 0.000 2.409 324 Y HA 0.443 4.993 4.550 -0.000 0.000 0.343 324 Y C 0.525 176.365 175.900 -0.099 0.000 0.973 324 Y CA -0.893 57.164 58.100 -0.071 0.000 1.064 324 Y CB 1.892 40.318 38.460 -0.057 0.000 1.207 324 Y HN 0.151 nan 8.280 nan 0.000 0.452 325 V N -0.983 118.912 119.914 -0.033 0.000 3.156 325 V HA 0.963 5.083 4.120 -0.000 0.000 0.311 325 V C -0.572 175.518 176.094 -0.008 0.000 1.208 325 V CA -1.015 61.242 62.300 -0.071 0.000 1.063 325 V CB 1.717 33.355 31.823 -0.308 0.000 1.098 325 V HN 0.759 nan 8.190 nan 0.000 0.452 326 S N 0.606 116.325 115.700 0.033 0.000 2.599 326 S HA 0.881 5.351 4.470 -0.000 0.000 0.287 326 S C -1.182 173.482 174.600 0.106 0.000 1.105 326 S CA -0.745 57.500 58.200 0.075 0.000 0.899 326 S CB 2.006 65.252 63.200 0.077 0.000 1.100 326 S HN 0.894 nan 8.310 nan 0.000 0.482 327 I N 2.388 123.056 120.570 0.163 0.000 2.569 327 I HA 0.387 4.557 4.170 -0.000 0.000 0.290 327 I C 0.626 176.843 176.117 0.166 0.000 1.088 327 I CA -0.179 61.219 61.300 0.164 0.000 1.047 327 I CB 2.201 40.309 38.000 0.180 0.000 1.237 327 I HN 1.082 nan 8.210 nan 0.000 0.421 328 T N 0.566 115.172 114.554 0.086 0.000 2.816 328 T HA 0.215 4.565 4.350 -0.000 0.000 0.282 328 T C 0.864 175.582 174.700 0.030 0.000 0.993 328 T CA -0.402 61.751 62.100 0.089 0.000 0.994 328 T CB 1.221 70.138 68.868 0.081 0.000 1.025 328 T HN 0.444 nan 8.240 nan 0.000 0.529 329 D N 0.499 120.946 120.400 0.079 0.000 2.116 329 D HA -0.100 4.540 4.640 -0.000 0.000 0.193 329 D C 1.712 178.013 176.300 0.001 0.000 0.998 329 D CA 1.371 55.398 54.000 0.045 0.000 0.836 329 D CB -0.335 40.537 40.800 0.119 0.000 0.951 329 D HN 0.605 nan 8.370 nan 0.000 0.449 330 D N 0.401 120.825 120.400 0.039 0.000 2.144 330 D HA -0.093 4.546 4.640 -0.000 0.000 0.200 330 D C 1.948 178.246 176.300 -0.002 0.000 0.978 330 D CA 0.638 54.653 54.000 0.024 0.000 0.833 330 D CB -0.174 40.651 40.800 0.042 0.000 0.961 330 D HN 0.398 nan 8.370 nan 0.000 0.470 331 E N 0.603 120.794 120.200 -0.014 0.000 2.072 331 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 331 E C 2.101 178.660 176.600 -0.069 0.000 0.985 331 E CA 0.941 57.327 56.400 -0.024 0.000 0.801 331 E CB -0.015 29.681 29.700 -0.007 0.000 0.750 331 E HN 0.178 nan 8.360 nan 0.000 0.452 332 A N 1.131 123.840 122.820 -0.184 0.000 1.902 332 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 332 A C 2.182 179.727 177.584 -0.066 0.000 1.181 332 A CA 1.017 52.888 52.037 -0.278 0.000 0.623 332 A CB -0.611 17.929 19.000 -0.767 0.000 0.818 332 A HN 0.129 nan 8.150 nan 0.000 0.443 333 L N -0.602 120.592 121.223 -0.048 0.000 2.083 333 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 333 L C 2.746 179.670 176.870 0.091 0.000 1.083 333 L CA 1.603 56.446 54.840 0.005 0.000 0.752 333 L CB -0.384 41.657 42.059 -0.029 0.000 0.899 333 L HN 0.504 nan 8.230 nan 0.000 0.433 334 E N 0.648 120.881 120.200 0.054 0.000 2.106 334 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 334 E C 2.132 178.785 176.600 0.089 0.000 0.984 334 E CA 1.350 57.791 56.400 0.068 0.000 0.806 334 E CB 0.126 29.848 29.700 0.037 0.000 0.750 334 E HN 0.433 nan 8.360 nan 0.000 0.458 335 A N 0.595 123.459 122.820 0.074 0.000 1.930 335 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 335 A C 2.061 179.709 177.584 0.108 0.000 1.175 335 A CA 1.161 53.240 52.037 0.071 0.000 0.627 335 A CB -0.904 18.122 19.000 0.044 0.000 0.815 335 A HN 0.421 nan 8.150 nan 0.000 0.443 336 F N 1.014 120.962 119.950 -0.002 0.000 2.069 336 F HA -0.185 4.342 4.527 -0.001 0.000 0.298 336 F C 2.199 178.006 175.800 0.013 0.000 1.113 336 F CA 2.244 60.250 58.000 0.009 0.000 1.214 336 F CB -0.148 38.857 39.000 0.008 0.000 0.978 336 F HN 0.097 nan 8.300 nan 0.000 0.474 337 K N -0.517 120.065 120.400 0.303 0.000 2.057 337 K HA -0.144 4.175 4.320 -0.000 0.000 0.207 337 K C 2.021 178.648 176.600 0.045 0.000 1.049 337 K CA 1.946 58.333 56.287 0.167 0.000 0.931 337 K CB -0.785 31.813 32.500 0.162 0.000 0.714 337 K HN 0.286 nan 8.250 nan 0.000 0.440 338 T N 2.129 116.732 114.554 0.081 0.000 2.746 338 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 338 T C 1.806 176.568 174.700 0.103 0.000 1.039 338 T CA 0.986 63.174 62.100 0.147 0.000 1.142 338 T CB -0.191 68.752 68.868 0.126 0.000 0.866 338 T HN 0.058 nan 8.240 nan 0.000 0.444 339 L N 0.628 121.849 121.223 -0.004 0.000 2.056 339 L HA -0.015 4.324 4.340 -0.000 0.000 0.207 339 L C 2.523 179.326 176.870 -0.113 0.000 1.078 339 L CA 1.458 56.267 54.840 -0.051 0.000 0.749 339 L CB -0.747 41.254 42.059 -0.096 0.000 0.901 339 L HN 0.324 nan 8.230 nan 0.000 0.433 340 C N -0.868 118.312 119.300 -0.199 0.000 2.432 340 C HA -0.136 4.323 4.460 -0.000 0.000 0.277 340 C C 2.892 177.787 174.990 -0.158 0.000 1.249 340 C CA 1.035 59.929 59.018 -0.207 0.000 1.725 340 C CB -0.940 26.660 27.740 -0.235 0.000 2.028 340 C HN 0.565 nan 8.230 nan 0.000 0.477 341 R N 0.203 120.591 120.500 -0.187 0.000 2.090 341 R HA -0.035 4.305 4.340 -0.000 0.000 0.228 341 R C 1.995 178.031 176.300 -0.439 0.000 1.110 341 R CA 1.626 57.534 56.100 -0.320 0.000 0.973 341 R CB -0.684 29.363 30.300 -0.423 0.000 0.869 341 R HN 0.637 nan 8.270 nan 0.000 0.440 342 H N -0.852 118.189 119.070 -0.048 0.000 2.592 342 H HA 0.245 4.800 4.556 -0.001 0.000 0.265 342 H C 0.455 175.753 175.328 -0.049 0.000 0.955 342 H CA 0.510 56.532 56.048 -0.044 0.000 1.175 342 H CB 0.932 30.669 29.762 -0.042 0.000 1.433 342 H HN 0.221 nan 8.280 nan 0.000 0.537 343 E N -0.572 119.637 120.200 0.013 0.000 2.676 343 E HA 0.142 4.491 4.350 -0.000 0.000 0.225 343 E C 1.117 177.694 176.600 -0.038 0.000 0.944 343 E CA 0.425 56.819 56.400 -0.009 0.000 1.156 343 E CB 1.268 30.960 29.700 -0.012 0.000 1.117 343 E HN 0.431 nan 8.360 nan 0.000 0.523 344 G N 2.293 111.055 108.800 -0.063 0.000 2.198 344 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.260 344 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.260 344 G C 0.208 175.066 174.900 -0.070 0.000 1.025 344 G CA 0.587 45.647 45.100 -0.068 0.000 0.769 344 G HN 0.246 nan 8.290 nan 0.000 0.507 345 I N 0.408 120.925 120.570 -0.089 0.000 2.436 345 I HA 0.430 4.600 4.170 -0.000 0.000 0.289 345 I C 0.411 176.428 176.117 -0.167 0.000 1.010 345 I CA -1.060 60.184 61.300 -0.092 0.000 1.098 345 I CB 1.742 39.703 38.000 -0.064 0.000 1.266 345 I HN -0.067 nan 8.210 nan 0.000 0.434 346 I N 8.599 129.069 120.570 -0.168 0.000 2.291 346 I HA 0.270 4.440 4.170 -0.000 0.000 0.292 346 I C -2.139 173.854 176.117 -0.206 0.000 1.064 346 I CA -1.654 59.469 61.300 -0.295 0.000 1.269 346 I CB 0.827 38.728 38.000 -0.164 0.000 1.418 346 I HN 0.247 nan 8.210 nan 0.000 0.485 347 P HA 0.274 nan 4.420 nan 0.000 0.284 347 P C -0.517 176.867 177.300 0.140 0.000 1.258 347 P CA -0.433 62.639 63.100 -0.047 0.000 0.824 347 P CB 1.452 33.127 31.700 -0.042 0.000 1.038 348 A N 2.660 125.579 122.820 0.165 0.000 2.466 348 A HA 0.072 4.392 4.320 -0.000 0.000 0.238 348 A C 1.636 179.384 177.584 0.273 0.000 1.074 348 A CA -0.156 52.010 52.037 0.215 0.000 0.774 348 A CB -0.683 18.408 19.000 0.152 0.000 1.015 348 A HN 0.656 nan 8.150 nan 0.000 0.498 349 L N 0.554 121.932 121.223 0.258 0.000 2.275 349 L HA -0.158 4.181 4.340 -0.000 0.000 0.215 349 L C 2.267 179.308 176.870 0.285 0.000 1.119 349 L CA 1.289 56.272 54.840 0.237 0.000 0.790 349 L CB -0.394 41.730 42.059 0.110 0.000 0.919 349 L HN 0.871 nan 8.230 nan 0.000 0.443 350 E N -0.070 120.251 120.200 0.202 0.000 2.012 350 E HA -0.192 4.157 4.350 -0.000 0.000 0.197 350 E C 2.269 178.990 176.600 0.201 0.000 1.007 350 E CA 1.782 58.272 56.400 0.151 0.000 0.816 350 E CB -0.257 29.486 29.700 0.072 0.000 0.762 350 E HN 0.273 nan 8.360 nan 0.000 0.451 351 S N 0.480 116.271 115.700 0.153 0.000 2.400 351 S HA -0.161 4.309 4.470 -0.000 0.000 0.232 351 S C 2.045 176.734 174.600 0.148 0.000 1.025 351 S CA 1.120 59.393 58.200 0.122 0.000 0.993 351 S CB -0.316 62.942 63.200 0.096 0.000 0.808 351 S HN 0.114 nan 8.310 nan 0.000 0.478 352 S N 0.825 116.636 115.700 0.186 0.000 2.442 352 S HA -0.115 4.355 4.470 -0.000 0.000 0.236 352 S C 1.523 176.177 174.600 0.089 0.000 1.007 352 S CA 1.074 59.359 58.200 0.143 0.000 0.965 352 S CB -0.326 62.987 63.200 0.187 0.000 0.773 352 S HN 0.610 nan 8.310 nan 0.000 0.504 353 H N 1.364 120.478 119.070 0.073 0.000 2.357 353 H HA 0.151 4.706 4.556 -0.000 0.000 0.301 353 H C 2.334 177.710 175.328 0.079 0.000 1.082 353 H CA 1.301 57.389 56.048 0.066 0.000 1.342 353 H CB -0.439 29.347 29.762 0.040 0.000 1.389 353 H HN 0.405 nan 8.280 nan 0.000 0.511 354 A N 0.608 123.542 122.820 0.191 0.000 1.877 354 A HA -0.126 4.193 4.320 -0.000 0.000 0.216 354 A C 2.269 179.929 177.584 0.127 0.000 1.186 354 A CA 1.487 53.609 52.037 0.141 0.000 0.620 354 A CB -0.790 18.265 19.000 0.091 0.000 0.822 354 A HN 0.350 nan 8.150 nan 0.000 0.443 355 L N -0.116 121.164 121.223 0.095 0.000 2.046 355 L HA -0.077 4.262 4.340 -0.000 0.000 0.208 355 L C 2.643 179.543 176.870 0.049 0.000 1.077 355 L CA 2.235 57.112 54.840 0.061 0.000 0.747 355 L CB -0.763 41.324 42.059 0.047 0.000 0.896 355 L HN 0.342 nan 8.230 nan 0.000 0.432 356 A N -1.402 121.452 122.820 0.056 0.000 1.940 356 A HA -0.321 3.998 4.320 -0.000 0.000 0.219 356 A C 2.277 179.888 177.584 0.044 0.000 1.176 356 A CA 1.961 54.019 52.037 0.035 0.000 0.631 356 A CB -1.042 17.963 19.000 0.009 0.000 0.814 356 A HN 0.739 nan 8.150 nan 0.000 0.446 357 H N -0.427 118.658 119.070 0.025 0.000 2.395 357 H HA 0.201 4.757 4.556 -0.000 0.000 0.299 357 H C 2.144 177.478 175.328 0.010 0.000 1.070 357 H CA 1.446 57.507 56.048 0.022 0.000 1.356 357 H CB -0.202 29.579 29.762 0.032 0.000 1.401 357 H HN 0.380 nan 8.280 nan 0.000 0.524 358 A N 0.559 123.348 122.820 -0.051 0.000 1.933 358 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 358 A C 2.427 179.940 177.584 -0.117 0.000 1.175 358 A CA 1.402 53.389 52.037 -0.083 0.000 0.628 358 A CB -0.811 18.185 19.000 -0.006 0.000 0.814 358 A HN 0.472 nan 8.150 nan 0.000 0.444 359 L N -0.692 120.480 121.223 -0.084 0.000 2.083 359 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 359 L C 2.630 179.436 176.870 -0.107 0.000 1.083 359 L CA 1.912 56.706 54.840 -0.077 0.000 0.752 359 L CB -0.420 41.612 42.059 -0.045 0.000 0.899 359 L HN 0.484 nan 8.230 nan 0.000 0.433 360 K N 0.460 120.769 120.400 -0.152 0.000 2.057 360 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 360 K C 2.193 178.679 176.600 -0.190 0.000 1.049 360 K CA 1.370 57.559 56.287 -0.162 0.000 0.931 360 K CB -0.046 32.344 32.500 -0.183 0.000 0.714 360 K HN 0.169 nan 8.250 nan 0.000 0.440 361 M N 0.416 119.846 119.600 -0.283 0.000 2.108 361 M HA -0.203 4.277 4.480 -0.000 0.000 0.261 361 M C 2.443 178.676 176.300 -0.112 0.000 1.066 361 M CA 1.771 56.953 55.300 -0.197 0.000 1.107 361 M CB -0.239 32.244 32.600 -0.196 0.000 1.356 361 M HN 0.340 nan 8.290 nan 0.000 0.406 362 M N 0.080 119.619 119.600 -0.102 0.000 2.098 362 M HA -0.179 4.301 4.480 -0.000 0.000 0.262 362 M C 2.154 178.415 176.300 -0.065 0.000 1.072 362 M CA 1.824 57.080 55.300 -0.073 0.000 1.133 362 M CB -0.091 32.467 32.600 -0.071 0.000 1.344 362 M HN 0.066 nan 8.290 nan 0.000 0.414 363 R N 0.046 120.505 120.500 -0.068 0.000 2.092 363 R HA -0.100 4.240 4.340 -0.000 0.000 0.231 363 R C 1.999 178.271 176.300 -0.046 0.000 1.119 363 R CA 1.688 57.755 56.100 -0.055 0.000 0.970 363 R CB -0.289 29.980 30.300 -0.052 0.000 0.864 363 R HN 0.566 nan 8.270 nan 0.000 0.440 364 E N 0.395 120.564 120.200 -0.052 0.000 2.150 364 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 364 E C 0.232 176.812 176.600 -0.032 0.000 0.985 364 E CA 0.870 57.247 56.400 -0.039 0.000 0.814 364 E CB 0.247 29.922 29.700 -0.041 0.000 0.752 364 E HN 0.355 nan 8.360 nan 0.000 0.466 365 Q N -0.095 119.683 119.800 -0.037 0.000 3.300 365 Q HA 0.126 4.465 4.340 -0.000 0.000 0.271 365 Q C -2.169 173.811 176.000 -0.032 0.000 0.926 365 Q CA -1.201 54.584 55.803 -0.029 0.000 0.788 365 Q CB 1.499 30.221 28.738 -0.027 0.000 1.385 365 Q HN 0.073 nan 8.270 nan 0.000 0.424 366 P HA -0.141 nan 4.420 nan 0.000 0.225 366 P C 0.284 177.567 177.300 -0.028 0.000 1.148 366 P CA 1.111 64.192 63.100 -0.033 0.000 0.779 366 P CB 0.554 32.234 31.700 -0.033 0.000 0.780 367 E N -0.502 119.684 120.200 -0.023 0.000 2.463 367 E HA 0.091 4.441 4.350 -0.000 0.000 0.193 367 E C 0.642 177.231 176.600 -0.018 0.000 1.041 367 E CA -0.036 56.352 56.400 -0.019 0.000 0.879 367 E CB -0.194 29.497 29.700 -0.016 0.000 0.997 367 E HN 0.221 nan 8.360 nan 0.000 0.478 368 K N 1.741 122.129 120.400 -0.020 0.000 2.312 368 K HA 0.058 4.377 4.320 -0.000 0.000 0.287 368 K C -0.315 176.274 176.600 -0.018 0.000 1.062 368 K CA -0.181 56.095 56.287 -0.019 0.000 0.934 368 K CB 0.525 33.011 32.500 -0.022 0.000 1.027 368 K HN -0.037 nan 8.250 nan 0.000 0.478 369 E N 4.623 124.814 120.200 -0.014 0.000 2.257 369 E HA -0.011 4.338 4.350 -0.000 0.000 0.278 369 E C -1.182 175.412 176.600 -0.010 0.000 1.049 369 E CA -0.126 56.267 56.400 -0.010 0.000 0.876 369 E CB 0.588 30.285 29.700 -0.006 0.000 1.035 369 E HN 0.626 nan 8.360 nan 0.000 0.419 370 Q N 3.533 123.327 119.800 -0.009 0.000 2.352 370 Q HA 0.340 4.680 4.340 -0.000 0.000 0.270 370 Q C -1.765 174.237 176.000 0.004 0.000 1.006 370 Q CA -1.019 54.779 55.803 -0.008 0.000 0.880 370 Q CB 1.037 29.765 28.738 -0.018 0.000 1.392 370 Q HN 0.444 nan 8.270 nan 0.000 0.401 371 L N 3.531 124.760 121.223 0.011 0.000 2.276 371 L HA 0.546 4.885 4.340 -0.000 0.000 0.286 371 L C -1.793 175.092 176.870 0.025 0.000 1.024 371 L CA -0.345 54.520 54.840 0.042 0.000 0.826 371 L CB 0.973 43.057 42.059 0.042 0.000 1.211 371 L HN 0.726 nan 8.230 nan 0.000 0.422 372 L N 5.458 126.712 121.223 0.052 0.000 2.342 372 L HA 0.754 5.094 4.340 -0.000 0.000 0.271 372 L C -0.856 176.061 176.870 0.079 0.000 1.008 372 L CA -1.068 53.790 54.840 0.031 0.000 0.818 372 L CB 2.180 44.249 42.059 0.016 0.000 1.296 372 L HN 0.221 nan 8.230 nan 0.000 0.427 373 V N 2.751 122.687 119.914 0.037 0.000 2.531 373 V HA 0.430 4.549 4.120 -0.000 0.000 0.301 373 V C -0.310 175.819 176.094 0.058 0.000 1.034 373 V CA -0.630 61.713 62.300 0.071 0.000 0.865 373 V CB 2.476 34.310 31.823 0.019 0.000 0.995 373 V HN 0.423 nan 8.190 nan 0.000 0.424 374 V N 3.743 123.702 119.914 0.076 0.000 2.435 374 V HA 0.398 4.517 4.120 -0.000 0.000 0.290 374 V C 0.101 176.235 176.094 0.067 0.000 1.030 374 V CA -0.733 61.609 62.300 0.069 0.000 0.881 374 V CB 1.964 33.824 31.823 0.061 0.000 0.983 374 V HN 0.893 nan 8.190 nan 0.000 0.445 375 N N 4.021 122.754 118.700 0.055 0.000 2.402 375 N HA 0.154 4.894 4.740 -0.000 0.000 0.252 375 N C -0.646 174.882 175.510 0.029 0.000 1.118 375 N CA -0.221 52.851 53.050 0.037 0.000 0.945 375 N CB 0.707 39.191 38.487 -0.005 0.000 1.147 375 N HN 0.547 nan 8.380 nan 0.000 0.495 376 L N 3.798 125.048 121.223 0.045 0.000 2.375 376 L HA 0.177 4.517 4.340 -0.000 0.000 0.276 376 L C 1.442 178.345 176.870 0.055 0.000 1.162 376 L CA 0.137 55.006 54.840 0.048 0.000 0.991 376 L CB -0.315 41.772 42.059 0.047 0.000 1.315 376 L HN 0.676 nan 8.230 nan 0.000 0.431 377 S N 1.392 117.116 115.700 0.041 0.000 2.419 377 S HA 0.154 4.624 4.470 -0.000 0.000 0.233 377 S C 0.876 175.579 174.600 0.171 0.000 1.016 377 S CA 0.465 58.704 58.200 0.065 0.000 0.974 377 S CB -0.274 62.891 63.200 -0.059 0.000 0.786 377 S HN 0.679 nan 8.310 nan 0.000 0.492 378 G N 0.603 109.477 108.800 0.122 0.000 2.623 378 G HA2 0.560 4.520 3.960 -0.000 0.000 0.290 378 G HA3 0.560 4.520 3.960 -0.000 0.000 0.290 378 G C -1.327 173.625 174.900 0.087 0.000 1.437 378 G CA -1.288 43.880 45.100 0.113 0.000 0.798 378 G HN 0.499 nan 8.290 nan 0.000 0.488 379 R N -1.192 119.352 120.500 0.073 0.000 2.543 379 R HA 0.674 5.014 4.340 -0.000 0.000 0.268 379 R C 0.682 177.045 176.300 0.105 0.000 1.067 379 R CA -0.094 56.045 56.100 0.065 0.000 1.142 379 R CB 1.453 31.779 30.300 0.045 0.000 1.110 379 R HN 0.694 nan 8.270 nan 0.000 0.549 380 G N -0.015 108.859 108.800 0.124 0.000 3.393 380 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.255 380 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.255 380 G C 0.326 175.375 174.900 0.250 0.000 1.097 380 G CA -0.287 44.960 45.100 0.246 0.000 0.780 380 G HN 0.738 nan 8.290 nan 0.000 0.540 381 D N 2.037 122.533 120.400 0.159 0.000 2.133 381 D HA -0.193 4.447 4.640 -0.000 0.000 0.195 381 D C 2.368 178.793 176.300 0.209 0.000 0.997 381 D CA 1.380 55.473 54.000 0.155 0.000 0.840 381 D CB 0.096 40.962 40.800 0.110 0.000 0.947 381 D HN 0.598 nan 8.370 nan 0.000 0.452 382 K N 0.686 121.199 120.400 0.189 0.000 2.360 382 K HA -0.125 4.195 4.320 -0.000 0.000 0.201 382 K C 0.824 177.555 176.600 0.218 0.000 1.046 382 K CA 1.228 57.629 56.287 0.190 0.000 0.945 382 K CB 0.156 32.727 32.500 0.119 0.000 0.750 382 K HN -0.000 nan 8.250 nan 0.000 0.464 383 D N 0.392 120.922 120.400 0.216 0.000 2.369 383 D HA 0.064 4.703 4.640 -0.000 0.000 0.211 383 D C 1.498 177.861 176.300 0.106 0.000 1.077 383 D CA 0.021 54.104 54.000 0.139 0.000 0.842 383 D CB 0.183 41.027 40.800 0.072 0.000 0.947 383 D HN 0.127 nan 8.370 nan 0.000 0.509 384 I N 0.693 121.378 120.570 0.192 0.000 2.194 384 I HA -0.280 3.890 4.170 -0.000 0.000 0.246 384 I C 1.852 177.966 176.117 -0.004 0.000 1.093 384 I CA 1.276 62.617 61.300 0.068 0.000 1.355 384 I CB -0.334 37.634 38.000 -0.055 0.000 1.046 384 I HN -0.084 nan 8.210 nan 0.000 0.413 385 F N -0.138 119.832 119.950 0.033 0.000 2.113 385 F HA -0.190 4.336 4.527 -0.000 0.000 0.297 385 F C 2.631 178.460 175.800 0.047 0.000 1.103 385 F CA 1.661 59.678 58.000 0.029 0.000 1.248 385 F CB -1.748 37.254 39.000 0.005 0.000 0.999 385 F HN -0.054 nan 8.300 nan 0.000 0.475 386 T N -0.007 114.678 114.554 0.219 0.000 2.684 386 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 386 T C 2.234 176.944 174.700 0.017 0.000 1.036 386 T CA 1.647 63.803 62.100 0.092 0.000 1.148 386 T CB -0.638 68.249 68.868 0.033 0.000 0.863 386 T HN 0.042 nan 8.240 nan 0.000 0.436 387 V N 1.118 120.988 119.914 -0.073 0.000 2.358 387 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 387 V C 2.376 178.450 176.094 -0.033 0.000 1.047 387 V CA 1.603 63.808 62.300 -0.158 0.000 1.035 387 V CB -0.723 30.850 31.823 -0.417 0.000 0.658 387 V HN 0.620 nan 8.190 nan 0.000 0.452 388 H N 0.830 119.867 119.070 -0.055 0.000 2.290 388 H HA -0.203 4.353 4.556 -0.000 0.000 0.298 388 H C 2.113 177.436 175.328 -0.007 0.000 1.087 388 H CA 2.413 58.441 56.048 -0.032 0.000 1.291 388 H CB -0.188 29.540 29.762 -0.057 0.000 1.369 388 H HN 0.404 nan 8.280 nan 0.000 0.492 389 D N 0.562 121.067 120.400 0.174 0.000 2.104 389 D HA -0.134 4.505 4.640 -0.000 0.000 0.194 389 D C 2.582 178.886 176.300 0.006 0.000 0.994 389 D CA 1.195 55.262 54.000 0.111 0.000 0.830 389 D CB -0.447 40.440 40.800 0.144 0.000 0.959 389 D HN 0.443 nan 8.370 nan 0.000 0.452 390 I N 0.305 120.876 120.570 0.001 0.000 2.179 390 I HA -0.238 3.931 4.170 -0.000 0.000 0.242 390 I C 2.311 178.401 176.117 -0.044 0.000 1.088 390 I CA 0.796 62.089 61.300 -0.012 0.000 1.357 390 I CB -0.106 37.887 38.000 -0.011 0.000 1.051 390 I HN 0.008 nan 8.210 nan 0.000 0.409 391 L N 0.675 121.848 121.223 -0.083 0.000 2.141 391 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 391 L C 3.063 179.854 176.870 -0.130 0.000 1.094 391 L CA 1.509 56.289 54.840 -0.101 0.000 0.763 391 L CB -0.908 41.080 42.059 -0.118 0.000 0.908 391 L HN 0.241 nan 8.230 nan 0.000 0.437 392 K N 0.673 120.960 120.400 -0.188 0.000 2.103 392 K HA 0.168 4.488 4.320 -0.000 0.000 0.204 392 K C 1.354 177.911 176.600 -0.071 0.000 1.052 392 K CA 0.924 57.113 56.287 -0.164 0.000 0.945 392 K CB -0.895 31.492 32.500 -0.188 0.000 0.722 392 K HN 0.385 nan 8.250 nan 0.000 0.443 393 A N 0.000 122.792 122.820 -0.047 0.000 2.254 393 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 393 A CA 0.000 52.025 52.037 -0.021 0.000 0.836 393 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 393 A HN 0.000 nan 8.150 nan 0.000 0.486