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 1vgw_1_A DATA FIRST_RESID 2 DATA SEQUENCE KRKNIALIPA AXXXXXXXXX XPKQYVEIGS KTVLEHVLGI FERHEAVDLT DATA SEQUENCE VVVVSPEDTF ADKVQTAFPQ VRVWKNGGQT RAETVRNGVA KLLETGLAAE DATA SEQUENCE TDNILVHDAA RCCLPSEALA RLIEQAGNAA EGGILAVPVA DTLKRAESGQ DATA SEQUENCE ISATVDRSGL WQAQTPQLFQ AGLLHRALAA XXXXGITDEA SAVEKLGVRP DATA SEQUENCE LLIQGDARNL KLTQPQDAYI VRLLLD 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.607 176.600 0.012 0.000 0.988 2 K CA 0.000 56.293 56.287 0.011 0.000 0.838 2 K CB 0.000 32.506 32.500 0.010 0.000 1.064 3 R N 2.464 122.971 120.500 0.012 0.000 2.442 3 R HA 0.182 4.522 4.340 0.000 0.000 0.291 3 R C -0.845 175.464 176.300 0.014 0.000 1.069 3 R CA 0.010 56.118 56.100 0.014 0.000 1.022 3 R CB 0.531 30.839 30.300 0.013 0.000 0.976 3 R HN 0.283 nan 8.270 nan 0.000 0.443 4 K N 2.826 123.235 120.400 0.014 0.000 2.139 4 K HA 0.340 4.660 4.320 0.000 0.000 0.243 4 K C -0.474 176.133 176.600 0.012 0.000 0.983 4 K CA -0.941 55.354 56.287 0.014 0.000 0.890 4 K CB 0.995 33.502 32.500 0.012 0.000 1.090 4 K HN 0.484 nan 8.250 nan 0.000 0.445 5 N N 1.889 120.596 118.700 0.012 0.000 2.531 5 N HA 0.335 5.075 4.740 0.000 0.000 0.268 5 N C -1.128 174.377 175.510 -0.009 0.000 1.023 5 N CA -0.360 52.693 53.050 0.006 0.000 0.896 5 N CB 1.240 39.738 38.487 0.019 0.000 1.233 5 N HN 0.425 nan 8.380 nan 0.000 0.512 6 I N 1.372 121.923 120.570 -0.032 0.000 2.355 6 I HA 0.410 4.580 4.170 0.000 0.000 0.288 6 I C 0.463 176.501 176.117 -0.132 0.000 0.999 6 I CA -0.920 60.336 61.300 -0.073 0.000 1.163 6 I CB 1.590 39.556 38.000 -0.057 0.000 1.316 6 I HN 0.320 nan 8.210 nan 0.000 0.454 7 A N 7.063 129.741 122.820 -0.236 0.000 2.363 7 A HA 0.652 4.972 4.320 0.000 0.000 0.270 7 A C -0.782 176.585 177.584 -0.362 0.000 1.121 7 A CA -0.223 51.556 52.037 -0.429 0.000 0.800 7 A CB 0.696 19.110 19.000 -0.976 0.000 1.052 7 A HN 0.630 nan 8.150 nan 0.000 0.493 8 L N 3.278 124.329 121.223 -0.286 0.000 2.409 8 L HA 0.747 5.087 4.340 0.000 0.000 0.272 8 L C -1.210 175.567 176.870 -0.155 0.000 0.980 8 L CA -0.190 54.533 54.840 -0.195 0.000 0.826 8 L CB 1.399 43.400 42.059 -0.096 0.000 1.268 8 L HN 0.568 nan 8.230 nan 0.000 0.407 9 I N 7.173 127.657 120.570 -0.143 0.000 2.411 9 I HA 0.419 4.589 4.170 0.000 0.000 0.284 9 I C -2.267 173.823 176.117 -0.045 0.000 1.012 9 I CA -1.611 59.642 61.300 -0.080 0.000 1.119 9 I CB 2.116 40.066 38.000 -0.083 0.000 1.261 9 I HN 0.503 nan 8.210 nan 0.000 0.448 10 P HA 0.235 nan 4.420 nan 0.000 0.281 10 P C -0.372 176.919 177.300 -0.015 0.000 1.286 10 P CA -0.230 62.867 63.100 -0.005 0.000 0.772 10 P CB 1.422 33.122 31.700 0.001 0.000 0.862 11 A N 2.855 125.672 122.820 -0.006 0.000 3.045 11 A HA 0.619 4.939 4.320 0.000 0.000 0.244 11 A C 0.292 177.877 177.584 0.002 0.000 0.917 11 A CA -0.297 51.726 52.037 -0.024 0.000 1.075 11 A CB 0.006 18.985 19.000 -0.034 0.000 1.202 11 A HN 0.548 nan 8.150 nan 0.000 0.486 24 K N 1.844 122.211 120.400 -0.056 0.000 2.253 24 K HA 0.249 4.569 4.320 0.000 0.000 0.277 24 K C 1.262 177.791 176.600 -0.119 0.000 1.053 24 K CA -0.264 55.976 56.287 -0.078 0.000 0.892 24 K CB 1.616 34.107 32.500 -0.014 0.000 1.102 24 K HN 0.271 nan 8.250 nan 0.000 0.469 25 Q N 2.198 121.829 119.800 -0.283 0.000 2.319 25 Q HA 0.005 4.345 4.340 0.000 0.000 0.202 25 Q C 0.251 176.141 176.000 -0.184 0.000 0.896 25 Q CA 0.585 56.222 55.803 -0.276 0.000 0.942 25 Q CB 0.248 28.731 28.738 -0.425 0.000 1.083 25 Q HN 0.696 nan 8.270 nan 0.000 0.510 26 Y N 0.642 120.945 120.300 0.005 0.000 2.524 26 Y HA 0.277 4.827 4.550 0.000 0.000 0.266 26 Y C 0.530 176.362 175.900 -0.112 0.000 1.180 26 Y CA -0.898 57.155 58.100 -0.079 0.000 1.244 26 Y CB 1.127 39.438 38.460 -0.248 0.000 1.125 26 Y HN -0.114 nan 8.280 nan 0.000 0.524 27 V N 1.743 121.702 119.914 0.076 0.000 2.715 27 V HA 0.166 4.286 4.120 0.000 0.000 0.299 27 V C 0.362 176.503 176.094 0.077 0.000 1.054 27 V CA -0.037 62.290 62.300 0.045 0.000 1.077 27 V CB 0.983 32.823 31.823 0.028 0.000 0.972 27 V HN 0.426 nan 8.190 nan 0.000 0.484 28 E N 5.547 125.782 120.200 0.058 0.000 2.081 28 E HA 0.645 4.996 4.350 0.000 0.000 0.281 28 E C -0.747 175.907 176.600 0.090 0.000 0.986 28 E CA -0.330 56.121 56.400 0.085 0.000 0.796 28 E CB 0.952 30.687 29.700 0.059 0.000 1.085 28 E HN 0.637 nan 8.360 nan 0.000 0.398 29 I N 1.973 122.626 120.570 0.139 0.000 2.582 29 I HA 0.681 4.851 4.170 0.000 0.000 0.292 29 I C 1.145 177.393 176.117 0.217 0.000 1.066 29 I CA -0.250 61.126 61.300 0.127 0.000 1.053 29 I CB 2.160 40.200 38.000 0.067 0.000 1.241 29 I HN 0.965 nan 8.210 nan 0.000 0.421 30 G N 4.265 113.155 108.800 0.150 0.000 2.547 30 G HA2 -0.302 3.659 3.960 0.000 0.000 0.271 30 G HA3 -0.302 3.659 3.960 0.000 0.000 0.271 30 G C 0.483 175.460 174.900 0.128 0.000 1.209 30 G CA 0.344 45.544 45.100 0.167 0.000 0.959 30 G HN 0.913 nan 8.290 nan 0.000 0.563 31 S N -0.337 115.422 115.700 0.098 0.000 2.577 31 S HA 0.579 5.049 4.470 0.000 0.000 0.219 31 S C 0.567 175.193 174.600 0.043 0.000 0.962 31 S CA 1.210 59.444 58.200 0.055 0.000 0.921 31 S CB 0.482 63.700 63.200 0.029 0.000 0.789 31 S HN 0.740 nan 8.310 nan 0.000 0.497 32 K N 0.993 121.419 120.400 0.042 0.000 2.430 32 K HA 0.544 4.864 4.320 0.000 0.000 0.268 32 K C -0.255 176.440 176.600 0.159 0.000 1.043 32 K CA -0.550 55.761 56.287 0.040 0.000 0.899 32 K CB 1.233 33.641 32.500 -0.153 0.000 1.472 32 K HN 0.180 nan 8.250 nan 0.000 0.451 33 T N -2.232 112.453 114.554 0.219 0.000 2.816 33 T HA 0.149 4.499 4.350 0.000 0.000 0.282 33 T C 1.275 176.162 174.700 0.312 0.000 0.993 33 T CA -0.662 61.607 62.100 0.282 0.000 0.994 33 T CB 0.692 69.810 68.868 0.417 0.000 1.025 33 T HN 0.133 nan 8.240 nan 0.000 0.529 34 V N 1.337 121.401 119.914 0.251 0.000 2.295 34 V HA -0.101 4.019 4.120 0.000 0.000 0.246 34 V C 2.548 178.754 176.094 0.187 0.000 1.049 34 V CA 1.705 64.126 62.300 0.203 0.000 1.024 34 V CB -1.183 30.689 31.823 0.082 0.000 0.648 34 V HN 0.800 nan 8.190 nan 0.000 0.447 35 L N 0.616 121.928 121.223 0.148 0.000 1.989 35 L HA -0.197 4.143 4.340 0.000 0.000 0.211 35 L C 2.433 179.359 176.870 0.093 0.000 1.071 35 L CA 2.011 56.916 54.840 0.109 0.000 0.749 35 L CB -0.952 41.184 42.059 0.128 0.000 0.890 35 L HN 0.400 nan 8.230 nan 0.000 0.431 36 E N -1.452 118.841 120.200 0.155 0.000 2.118 36 E HA -0.279 4.072 4.350 0.000 0.000 0.195 36 E C 2.068 178.722 176.600 0.089 0.000 0.992 36 E CA 1.552 58.028 56.400 0.126 0.000 0.804 36 E CB -0.270 29.579 29.700 0.250 0.000 0.741 36 E HN 0.674 nan 8.360 nan 0.000 0.458 37 H N -0.432 118.706 119.070 0.113 0.000 2.387 37 H HA -0.083 4.473 4.556 0.000 0.000 0.299 37 H C 2.093 177.450 175.328 0.047 0.000 1.090 37 H CA 1.102 57.202 56.048 0.086 0.000 1.332 37 H CB 0.253 30.059 29.762 0.073 0.000 1.386 37 H HN -0.045 nan 8.280 nan 0.000 0.516 38 V N 0.452 120.466 119.914 0.167 0.000 2.283 38 V HA -0.225 3.896 4.120 0.000 0.000 0.243 38 V C 2.227 178.381 176.094 0.101 0.000 1.039 38 V CA 1.663 64.042 62.300 0.132 0.000 1.016 38 V CB -0.409 31.519 31.823 0.174 0.000 0.650 38 V HN 0.369 nan 8.190 nan 0.000 0.449 39 L N 0.426 121.624 121.223 -0.041 0.000 2.079 39 L HA -0.125 4.215 4.340 0.000 0.000 0.210 39 L C 2.601 179.409 176.870 -0.103 0.000 1.081 39 L CA 1.720 56.440 54.840 -0.201 0.000 0.752 39 L CB -1.317 40.265 42.059 -0.795 0.000 0.896 39 L HN 0.474 nan 8.230 nan 0.000 0.433 40 G N 0.480 109.281 108.800 0.000 0.000 2.422 40 G HA2 -0.211 3.749 3.960 0.000 0.000 0.218 40 G HA3 -0.211 3.749 3.960 0.000 0.000 0.218 40 G C 1.611 176.557 174.900 0.077 0.000 1.146 40 G CA 0.688 45.884 45.100 0.161 0.000 0.769 40 G HN 0.314 nan 8.290 nan 0.000 0.547 41 I N -0.438 120.117 120.570 -0.025 0.000 2.286 41 I HA -0.106 4.064 4.170 0.000 0.000 0.248 41 I C 2.338 178.306 176.117 -0.249 0.000 1.115 41 I CA 0.831 62.025 61.300 -0.176 0.000 1.392 41 I CB -0.159 37.626 38.000 -0.358 0.000 1.065 41 I HN 0.082 nan 8.210 nan 0.000 0.418 42 F N 0.661 120.584 119.950 -0.046 0.000 2.187 42 F HA -0.100 4.427 4.527 0.000 0.000 0.295 42 F C 2.592 178.406 175.800 0.023 0.000 1.091 42 F CA 1.013 58.987 58.000 -0.044 0.000 1.308 42 F CB -0.450 38.488 39.000 -0.104 0.000 1.030 42 F HN -0.024 nan 8.300 nan 0.000 0.487 43 E N 0.542 120.864 120.200 0.203 0.000 2.110 43 E HA -0.203 4.147 4.350 0.000 0.000 0.193 43 E C 2.091 178.772 176.600 0.135 0.000 0.988 43 E CA 1.150 57.655 56.400 0.174 0.000 0.804 43 E CB -0.362 29.482 29.700 0.240 0.000 0.745 43 E HN 0.509 nan 8.360 nan 0.000 0.458 44 R N 0.434 121.001 120.500 0.112 0.000 2.310 44 R HA 0.035 4.375 4.340 0.000 0.000 0.202 44 R C 0.423 176.759 176.300 0.059 0.000 0.933 44 R CA 0.126 56.267 56.100 0.070 0.000 1.054 44 R CB -0.328 30.002 30.300 0.050 0.000 0.985 44 R HN 0.021 nan 8.270 nan 0.000 0.489 45 H N 1.361 120.433 119.070 0.004 0.000 2.604 45 H HA 0.142 4.698 4.556 0.000 0.000 0.306 45 H C 0.344 175.680 175.328 0.014 0.000 1.075 45 H CA -0.165 55.877 56.048 -0.010 0.000 1.357 45 H CB 1.333 31.071 29.762 -0.040 0.000 1.426 45 H HN 0.155 nan 8.280 nan 0.000 0.470 46 E N 3.304 123.374 120.200 -0.216 0.000 2.160 46 E HA -0.193 4.157 4.350 0.000 0.000 0.195 46 E C 1.517 178.123 176.600 0.010 0.000 0.991 46 E CA 1.122 57.467 56.400 -0.093 0.000 0.810 46 E CB 0.100 29.718 29.700 -0.137 0.000 0.742 46 E HN 0.723 nan 8.360 nan 0.000 0.466 47 A N 0.994 123.880 122.820 0.110 0.000 2.208 47 A HA 0.064 4.384 4.320 0.000 0.000 0.209 47 A C 0.988 178.679 177.584 0.179 0.000 1.161 47 A CA 0.098 52.241 52.037 0.178 0.000 0.782 47 A CB 0.381 19.513 19.000 0.220 0.000 0.816 47 A HN -0.003 nan 8.150 nan 0.000 0.477 48 V N 1.567 121.608 119.914 0.213 0.000 2.406 48 V HA 0.115 4.235 4.120 0.000 0.000 0.272 48 V C 0.172 176.317 176.094 0.086 0.000 1.043 48 V CA -0.362 62.021 62.300 0.139 0.000 0.915 48 V CB 1.289 33.231 31.823 0.199 0.000 0.988 48 V HN 0.436 nan 8.190 nan 0.000 0.466 49 D N 3.550 123.978 120.400 0.046 0.000 2.333 49 D HA 0.172 4.812 4.640 0.000 0.000 0.208 49 D C 0.063 176.366 176.300 0.006 0.000 0.984 49 D CA 0.718 54.733 54.000 0.026 0.000 0.873 49 D CB 1.105 41.916 40.800 0.017 0.000 0.935 49 D HN 0.317 nan 8.370 nan 0.000 0.521 50 L N -0.630 120.583 121.223 -0.015 0.000 2.731 50 L HA 0.241 4.581 4.340 0.000 0.000 0.256 50 L C -1.770 175.030 176.870 -0.117 0.000 0.947 50 L CA -0.164 54.643 54.840 -0.055 0.000 0.914 50 L CB 2.304 44.326 42.059 -0.063 0.000 1.470 50 L HN -0.336 nan 8.230 nan 0.000 0.421 51 T N 2.885 117.347 114.554 -0.154 0.000 2.841 51 T HA 0.776 5.126 4.350 0.000 0.000 0.285 51 T C -1.188 173.334 174.700 -0.297 0.000 0.991 51 T CA -0.420 61.533 62.100 -0.244 0.000 0.966 51 T CB 1.671 70.414 68.868 -0.207 0.000 0.962 51 T HN 0.409 nan 8.240 nan 0.000 0.438 52 V N 3.376 123.072 119.914 -0.364 0.000 2.680 52 V HA 0.687 4.807 4.120 0.000 0.000 0.309 52 V C -0.489 175.404 176.094 -0.335 0.000 1.052 52 V CA -0.817 61.201 62.300 -0.470 0.000 0.908 52 V CB 2.127 33.554 31.823 -0.660 0.000 1.001 52 V HN 0.698 nan 8.190 nan 0.000 0.431 53 V N 4.095 123.835 119.914 -0.290 0.000 2.487 53 V HA 0.496 4.616 4.120 0.000 0.000 0.298 53 V C -0.406 175.653 176.094 -0.060 0.000 1.028 53 V CA -0.647 61.564 62.300 -0.148 0.000 0.860 53 V CB 1.896 33.660 31.823 -0.098 0.000 0.991 53 V HN 0.604 nan 8.190 nan 0.000 0.427 54 V N 5.880 125.800 119.914 0.010 0.000 2.370 54 V HA 0.616 4.736 4.120 0.000 0.000 0.283 54 V C 0.104 176.250 176.094 0.086 0.000 1.023 54 V CA -0.434 61.927 62.300 0.101 0.000 0.857 54 V CB 1.525 33.426 31.823 0.129 0.000 0.985 54 V HN 0.774 nan 8.190 nan 0.000 0.443 55 V N 2.054 122.035 119.914 0.111 0.000 3.166 55 V HA 0.863 4.983 4.120 0.000 0.000 0.317 55 V C 0.239 176.394 176.094 0.101 0.000 1.136 55 V CA -0.664 61.700 62.300 0.107 0.000 1.035 55 V CB 2.040 33.945 31.823 0.135 0.000 1.110 55 V HN 0.849 nan 8.190 nan 0.000 0.450 56 S N 0.900 116.657 115.700 0.095 0.000 2.601 56 S HA 0.466 4.937 4.470 0.000 0.000 0.271 56 S C -1.450 173.197 174.600 0.079 0.000 1.305 56 S CA -0.872 57.375 58.200 0.078 0.000 1.022 56 S CB 1.007 64.249 63.200 0.069 0.000 0.940 56 S HN 0.792 nan 8.310 nan 0.000 0.525 57 P HA 0.007 nan 4.420 nan 0.000 0.234 57 P C -0.010 177.322 177.300 0.054 0.000 1.162 57 P CA 0.951 64.084 63.100 0.055 0.000 0.759 57 P CB -0.137 31.587 31.700 0.040 0.000 0.813 58 E N -1.351 118.885 120.200 0.060 0.000 2.583 58 E HA 0.056 4.406 4.350 0.000 0.000 0.213 58 E C 0.079 176.725 176.600 0.075 0.000 0.989 58 E CA -0.169 56.266 56.400 0.058 0.000 0.991 58 E CB -0.247 29.483 29.700 0.050 0.000 1.040 58 E HN 0.045 nan 8.360 nan 0.000 0.481 59 D N 0.622 121.080 120.400 0.096 0.000 2.344 59 D HA 0.033 4.673 4.640 0.000 0.000 0.253 59 D C 0.612 176.974 176.300 0.102 0.000 1.255 59 D CA 0.332 54.412 54.000 0.133 0.000 0.894 59 D CB 1.034 41.947 40.800 0.189 0.000 1.067 59 D HN -0.091 nan 8.370 nan 0.000 0.492 60 T N 3.411 118.017 114.554 0.087 0.000 2.614 60 T HA -0.172 4.178 4.350 0.000 0.000 0.263 60 T C 1.584 176.309 174.700 0.042 0.000 1.055 60 T CA 0.648 62.783 62.100 0.060 0.000 1.162 60 T CB -0.500 68.405 68.868 0.062 0.000 0.863 60 T HN 0.456 nan 8.240 nan 0.000 0.414 61 F N 2.107 121.923 119.950 -0.224 0.000 2.346 61 F HA -0.063 4.464 4.527 0.000 0.000 0.301 61 F C 2.328 177.989 175.800 -0.231 0.000 1.070 61 F CA 0.250 58.022 58.000 -0.379 0.000 1.407 61 F CB -0.700 37.720 39.000 -0.966 0.000 1.072 61 F HN 0.144 nan 8.300 nan 0.000 0.543 62 A N -0.092 122.714 122.820 -0.024 0.000 1.908 62 A HA -0.240 4.080 4.320 0.000 0.000 0.218 62 A C 2.146 179.705 177.584 -0.041 0.000 1.181 62 A CA 2.083 54.143 52.037 0.037 0.000 0.627 62 A CB -0.900 18.170 19.000 0.117 0.000 0.818 62 A HN 0.370 nan 8.150 nan 0.000 0.445 63 D N -0.158 120.207 120.400 -0.058 0.000 2.123 63 D HA -0.152 4.488 4.640 0.000 0.000 0.196 63 D C 1.884 178.113 176.300 -0.120 0.000 0.992 63 D CA 1.591 55.554 54.000 -0.061 0.000 0.833 63 D CB -0.277 40.496 40.800 -0.045 0.000 0.954 63 D HN 0.560 nan 8.370 nan 0.000 0.455 64 K N 0.409 120.661 120.400 -0.248 0.000 2.155 64 K HA -0.024 4.296 4.320 0.000 0.000 0.203 64 K C 2.245 178.697 176.600 -0.247 0.000 1.052 64 K CA 0.295 56.399 56.287 -0.305 0.000 0.948 64 K CB 0.087 32.272 32.500 -0.524 0.000 0.728 64 K HN -0.019 nan 8.250 nan 0.000 0.448 65 V N 1.639 121.407 119.914 -0.242 0.000 2.343 65 V HA -0.280 3.840 4.120 0.000 0.000 0.247 65 V C 2.511 178.653 176.094 0.081 0.000 1.051 65 V CA 1.944 64.225 62.300 -0.032 0.000 1.036 65 V CB -0.443 31.408 31.823 0.047 0.000 0.654 65 V HN 0.329 nan 8.190 nan 0.000 0.451 66 Q N 0.330 120.146 119.800 0.027 0.000 2.061 66 Q HA -0.212 4.128 4.340 0.000 0.000 0.204 66 Q C 2.159 178.183 176.000 0.040 0.000 0.984 66 Q CA 2.768 58.601 55.803 0.050 0.000 0.846 66 Q CB -0.752 28.002 28.738 0.027 0.000 0.902 66 Q HN 0.601 nan 8.270 nan 0.000 0.421 67 T N 0.177 114.724 114.554 -0.013 0.000 2.720 67 T HA -0.153 4.197 4.350 0.000 0.000 0.268 67 T C 1.623 176.288 174.700 -0.057 0.000 1.037 67 T CA 1.438 63.516 62.100 -0.037 0.000 1.144 67 T CB -0.552 68.279 68.868 -0.061 0.000 0.864 67 T HN 0.490 nan 8.240 nan 0.000 0.444 68 A N -0.094 122.689 122.820 -0.062 0.000 2.119 68 A HA 0.264 4.584 4.320 0.000 0.000 0.216 68 A C 0.539 177.892 177.584 -0.385 0.000 1.152 68 A CA 0.532 52.450 52.037 -0.197 0.000 0.708 68 A CB -0.224 18.678 19.000 -0.164 0.000 0.805 68 A HN 0.481 nan 8.150 nan 0.000 0.460 69 F N -0.608 119.322 119.950 -0.033 0.000 2.769 69 F HA 0.310 4.837 4.527 0.000 0.000 0.358 69 F C -1.888 173.896 175.800 -0.026 0.000 1.285 69 F CA -1.684 56.303 58.000 -0.023 0.000 1.199 69 F CB 1.861 40.852 39.000 -0.015 0.000 1.558 69 F HN 0.008 nan 8.300 nan 0.000 0.583 70 P HA -0.130 nan 4.420 nan 0.000 0.223 70 P C 0.879 178.208 177.300 0.049 0.000 1.151 70 P CA 1.281 64.407 63.100 0.043 0.000 0.787 70 P CB 0.378 32.082 31.700 0.007 0.000 0.788 71 Q N -0.668 119.171 119.800 0.065 0.000 2.424 71 Q HA 0.100 4.441 4.340 0.000 0.000 0.204 71 Q C 0.340 176.354 176.000 0.024 0.000 0.933 71 Q CA 0.084 55.914 55.803 0.045 0.000 0.929 71 Q CB 0.325 29.093 28.738 0.050 0.000 1.037 71 Q HN 0.107 nan 8.270 nan 0.000 0.511 72 V N 2.566 122.504 119.914 0.040 0.000 2.583 72 V HA 0.114 4.234 4.120 0.000 0.000 0.287 72 V C 0.247 176.279 176.094 -0.103 0.000 1.051 72 V CA -0.343 61.930 62.300 -0.044 0.000 1.010 72 V CB 1.072 32.873 31.823 -0.036 0.000 0.988 72 V HN 0.183 nan 8.190 nan 0.000 0.478 73 R N 3.839 124.196 120.500 -0.239 0.000 2.221 73 R HA 0.392 4.732 4.340 0.000 0.000 0.327 73 R C -0.892 175.156 176.300 -0.420 0.000 1.033 73 R CA -0.425 55.469 56.100 -0.345 0.000 0.887 73 R CB 1.085 31.032 30.300 -0.590 0.000 1.057 73 R HN 0.447 nan 8.270 nan 0.000 0.455 74 V N 5.016 124.829 119.914 -0.168 0.000 2.294 74 V HA 0.240 4.360 4.120 0.000 0.000 0.272 74 V C -0.434 175.749 176.094 0.148 0.000 1.027 74 V CA -0.815 61.453 62.300 -0.053 0.000 0.823 74 V CB 0.555 32.390 31.823 0.021 0.000 1.030 74 V HN 0.528 nan 8.190 nan 0.000 0.457 75 W N 3.632 124.939 121.300 0.013 0.000 2.469 75 W HA 0.520 5.180 4.660 0.000 0.000 0.320 75 W C 0.614 177.144 176.519 0.019 0.000 1.086 75 W CA -1.693 55.660 57.345 0.012 0.000 1.211 75 W CB 1.190 30.652 29.460 0.005 0.000 1.298 75 W HN 0.423 nan 8.180 nan 0.000 0.525 76 K N 2.686 123.221 120.400 0.225 0.000 2.969 76 K HA 0.053 4.373 4.320 0.000 0.000 0.222 76 K C 0.655 177.308 176.600 0.088 0.000 1.172 76 K CA 0.001 56.367 56.287 0.132 0.000 1.192 76 K CB -0.187 32.371 32.500 0.095 0.000 1.111 76 K HN 0.321 nan 8.250 nan 0.000 0.457 77 N N -0.287 118.474 118.700 0.101 0.000 2.535 77 N HA 0.036 4.777 4.740 0.000 0.000 0.294 77 N C 0.107 175.657 175.510 0.067 0.000 1.408 77 N CA -0.433 52.648 53.050 0.053 0.000 0.927 77 N CB 0.892 39.382 38.487 0.004 0.000 1.276 77 N HN 0.060 nan 8.380 nan 0.000 0.505 78 G N -0.581 108.263 108.800 0.073 0.000 2.544 78 G HA2 0.449 4.409 3.960 0.000 0.000 0.242 78 G HA3 0.449 4.409 3.960 0.000 0.000 0.242 78 G C 0.463 175.390 174.900 0.044 0.000 1.247 78 G CA -0.057 45.080 45.100 0.063 0.000 0.840 78 G HN 0.325 nan 8.290 nan 0.000 0.578 79 G N -0.616 108.206 108.800 0.037 0.000 2.882 79 G HA2 0.343 4.303 3.960 0.000 0.000 0.164 79 G HA3 0.343 4.303 3.960 0.000 0.000 0.164 79 G C 0.703 175.617 174.900 0.023 0.000 1.429 79 G CA -0.163 44.953 45.100 0.027 0.000 1.059 79 G HN 0.541 nan 8.290 nan 0.000 0.581 80 Q N -1.320 118.491 119.800 0.017 0.000 2.378 80 Q HA 0.177 4.517 4.340 0.000 0.000 0.216 80 Q C 0.720 176.727 176.000 0.012 0.000 0.892 80 Q CA 0.393 56.204 55.803 0.014 0.000 0.931 80 Q CB 0.820 29.565 28.738 0.011 0.000 1.086 80 Q HN 0.445 nan 8.270 nan 0.000 0.528 81 T N -1.816 112.745 114.554 0.011 0.000 2.901 81 T HA 0.282 4.632 4.350 0.000 0.000 0.293 81 T C 0.416 175.122 174.700 0.010 0.000 1.084 81 T CA -0.742 61.363 62.100 0.008 0.000 1.008 81 T CB 2.110 70.981 68.868 0.005 0.000 1.170 81 T HN 0.027 nan 8.240 nan 0.000 0.509 82 R N 1.166 121.669 120.500 0.006 0.000 2.105 82 R HA -0.070 4.270 4.340 0.000 0.000 0.239 82 R C 2.277 178.583 176.300 0.011 0.000 1.135 82 R CA 1.937 58.040 56.100 0.006 0.000 0.967 82 R CB -0.854 29.445 30.300 -0.001 0.000 0.861 82 R HN 0.761 nan 8.270 nan 0.000 0.442 83 A N 0.706 123.530 122.820 0.008 0.000 1.902 83 A HA -0.213 4.107 4.320 0.000 0.000 0.217 83 A C 2.009 179.601 177.584 0.014 0.000 1.181 83 A CA 1.639 53.681 52.037 0.008 0.000 0.623 83 A CB -0.515 18.485 19.000 0.000 0.000 0.818 83 A HN 0.556 nan 8.150 nan 0.000 0.443 84 E N -0.798 119.410 120.200 0.014 0.000 2.107 84 E HA -0.159 4.191 4.350 0.000 0.000 0.191 84 E C 2.142 178.761 176.600 0.031 0.000 0.982 84 E CA 1.539 57.951 56.400 0.019 0.000 0.809 84 E CB -0.141 29.569 29.700 0.015 0.000 0.756 84 E HN 0.702 nan 8.360 nan 0.000 0.459 85 T N -1.390 113.183 114.554 0.033 0.000 2.915 85 T HA -0.060 4.290 4.350 0.000 0.000 0.269 85 T C 1.866 176.600 174.700 0.057 0.000 1.071 85 T CA 1.175 63.303 62.100 0.046 0.000 1.132 85 T CB -0.101 68.793 68.868 0.045 0.000 0.878 85 T HN 0.015 nan 8.240 nan 0.000 0.479 86 V N 1.094 121.037 119.914 0.047 0.000 2.453 86 V HA 0.040 4.160 4.120 0.000 0.000 0.247 86 V C 2.926 179.063 176.094 0.072 0.000 1.048 86 V CA 1.797 64.129 62.300 0.055 0.000 1.049 86 V CB -0.738 31.110 31.823 0.042 0.000 0.672 86 V HN 0.465 nan 8.190 nan 0.000 0.457 87 R N 0.480 121.017 120.500 0.062 0.000 2.081 87 R HA -0.162 4.178 4.340 0.000 0.000 0.235 87 R C 2.197 178.552 176.300 0.092 0.000 1.131 87 R CA 1.839 57.983 56.100 0.073 0.000 0.960 87 R CB -0.178 30.148 30.300 0.042 0.000 0.856 87 R HN 0.529 nan 8.270 nan 0.000 0.436 88 N N -0.148 118.597 118.700 0.075 0.000 2.142 88 N HA -0.096 4.645 4.740 0.000 0.000 0.186 88 N C 1.681 177.253 175.510 0.103 0.000 1.023 88 N CA 1.406 54.497 53.050 0.069 0.000 0.852 88 N CB -0.746 37.772 38.487 0.053 0.000 0.998 88 N HN 0.353 nan 8.380 nan 0.000 0.424 89 G N 1.066 109.958 108.800 0.154 0.000 2.459 89 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 89 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 89 G C 1.682 176.717 174.900 0.224 0.000 1.183 89 G CA 1.017 46.266 45.100 0.249 0.000 0.776 89 G HN 0.199 nan 8.290 nan 0.000 0.552 90 V N 1.657 121.660 119.914 0.148 0.000 2.343 90 V HA -0.141 3.979 4.120 0.000 0.000 0.247 90 V C 3.350 179.485 176.094 0.068 0.000 1.051 90 V CA 2.073 64.446 62.300 0.122 0.000 1.036 90 V CB -0.956 30.951 31.823 0.140 0.000 0.654 90 V HN 0.499 nan 8.190 nan 0.000 0.451 91 A N -0.132 122.730 122.820 0.071 0.000 1.883 91 A HA -0.302 4.018 4.320 0.000 0.000 0.217 91 A C 2.345 179.890 177.584 -0.066 0.000 1.186 91 A CA 2.379 54.393 52.037 -0.039 0.000 0.624 91 A CB -0.526 18.505 19.000 0.051 0.000 0.822 91 A HN 0.540 nan 8.150 nan 0.000 0.444 92 K N -0.430 119.948 120.400 -0.036 0.000 2.057 92 K HA -0.044 4.277 4.320 0.000 0.000 0.207 92 K C 1.882 178.467 176.600 -0.025 0.000 1.049 92 K CA 1.260 57.457 56.287 -0.149 0.000 0.931 92 K CB -0.319 31.918 32.500 -0.440 0.000 0.714 92 K HN 0.457 nan 8.250 nan 0.000 0.440 93 L N 0.659 121.992 121.223 0.184 0.000 2.079 93 L HA -0.222 4.118 4.340 0.000 0.000 0.210 93 L C 2.251 179.165 176.870 0.074 0.000 1.081 93 L CA 0.551 55.529 54.840 0.229 0.000 0.752 93 L CB -0.292 41.887 42.059 0.201 0.000 0.896 93 L HN 0.244 nan 8.230 nan 0.000 0.433 94 L N -0.665 120.553 121.223 -0.008 0.000 2.049 94 L HA -0.134 4.206 4.340 0.000 0.000 0.203 94 L C 2.585 179.417 176.870 -0.064 0.000 1.074 94 L CA 1.611 56.413 54.840 -0.063 0.000 0.749 94 L CB -1.119 40.839 42.059 -0.167 0.000 0.907 94 L HN 0.240 nan 8.230 nan 0.000 0.439 95 E N -0.864 119.285 120.200 -0.084 0.000 2.110 95 E HA -0.212 4.138 4.350 0.000 0.000 0.193 95 E C 1.971 178.537 176.600 -0.057 0.000 0.988 95 E CA 1.546 57.900 56.400 -0.077 0.000 0.804 95 E CB 0.113 29.757 29.700 -0.094 0.000 0.745 95 E HN 0.334 nan 8.360 nan 0.000 0.458 96 T N -1.177 113.346 114.554 -0.052 0.000 2.962 96 T HA -0.027 4.323 4.350 0.000 0.000 0.270 96 T C 1.174 175.881 174.700 0.012 0.000 1.088 96 T CA 1.645 63.731 62.100 -0.023 0.000 1.127 96 T CB -0.296 68.577 68.868 0.008 0.000 0.883 96 T HN 0.513 nan 8.240 nan 0.000 0.493 97 G N 0.351 109.159 108.800 0.013 0.000 2.176 97 G HA2 -0.250 3.710 3.960 0.000 0.000 0.253 97 G HA3 -0.250 3.710 3.960 0.000 0.000 0.253 97 G C 0.940 175.862 174.900 0.037 0.000 0.979 97 G CA 0.501 45.612 45.100 0.017 0.000 0.641 97 G HN 0.533 nan 8.290 nan 0.000 0.530 98 L N 0.204 121.467 121.223 0.067 0.000 2.191 98 L HA 0.320 4.660 4.340 0.000 0.000 0.212 98 L C 1.736 178.637 176.870 0.052 0.000 1.103 98 L CA 1.483 56.369 54.840 0.076 0.000 0.769 98 L CB -0.216 41.921 42.059 0.130 0.000 0.908 98 L HN 0.649 nan 8.230 nan 0.000 0.438 99 A N -0.815 122.033 122.820 0.047 0.000 2.393 99 A HA 0.761 5.081 4.320 0.000 0.000 0.306 99 A C -0.416 177.179 177.584 0.019 0.000 1.050 99 A CA -0.392 51.664 52.037 0.031 0.000 0.724 99 A CB 1.070 20.091 19.000 0.034 0.000 1.248 99 A HN 0.052 nan 8.150 nan 0.000 0.424 100 A N 0.763 123.592 122.820 0.016 0.000 2.304 100 A HA 0.520 4.840 4.320 0.000 0.000 0.271 100 A C 0.848 178.440 177.584 0.013 0.000 1.091 100 A CA -0.217 51.827 52.037 0.012 0.000 0.812 100 A CB 0.070 19.078 19.000 0.013 0.000 1.056 100 A HN 0.880 nan 8.150 nan 0.000 0.489 101 E N 0.119 120.326 120.200 0.011 0.000 2.219 101 E HA -0.187 4.163 4.350 0.000 0.000 0.198 101 E C 1.371 177.989 176.600 0.029 0.000 0.998 101 E CA 1.866 58.277 56.400 0.018 0.000 0.818 101 E CB -0.300 29.411 29.700 0.018 0.000 0.741 101 E HN 0.874 nan 8.360 nan 0.000 0.477 102 T N -1.520 113.050 114.554 0.026 0.000 3.086 102 T HA 0.069 4.419 4.350 0.000 0.000 0.250 102 T C 0.370 175.087 174.700 0.028 0.000 1.074 102 T CA -0.381 61.736 62.100 0.029 0.000 0.988 102 T CB 0.265 69.147 68.868 0.023 0.000 0.988 102 T HN -0.161 nan 8.240 nan 0.000 0.530 103 D N 2.503 122.919 120.400 0.027 0.000 2.312 103 D HA 0.271 4.911 4.640 0.000 0.000 0.248 103 D C -0.272 176.046 176.300 0.029 0.000 1.086 103 D CA -0.334 53.680 54.000 0.023 0.000 0.948 103 D CB 0.799 41.611 40.800 0.019 0.000 1.162 103 D HN 0.158 nan 8.370 nan 0.000 0.446 104 N N 1.033 119.745 118.700 0.021 0.000 2.472 104 N HA 0.252 4.992 4.740 0.000 0.000 0.277 104 N C -0.328 175.188 175.510 0.010 0.000 1.081 104 N CA -0.275 52.786 53.050 0.018 0.000 0.973 104 N CB 1.286 39.771 38.487 -0.003 0.000 1.105 104 N HN 0.272 nan 8.380 nan 0.000 0.470 105 I N 2.930 123.515 120.570 0.026 0.000 2.362 105 I HA 0.253 4.423 4.170 0.000 0.000 0.289 105 I C -0.393 175.723 176.117 -0.001 0.000 0.994 105 I CA -0.677 60.632 61.300 0.015 0.000 1.158 105 I CB 1.210 39.244 38.000 0.056 0.000 1.315 105 I HN 0.172 nan 8.210 nan 0.000 0.451 106 L N 7.464 128.664 121.223 -0.039 0.000 2.297 106 L HA 0.322 4.662 4.340 0.000 0.000 0.277 106 L C 0.076 176.929 176.870 -0.028 0.000 1.040 106 L CA -0.327 54.490 54.840 -0.037 0.000 0.867 106 L CB 1.075 43.113 42.059 -0.035 0.000 1.244 106 L HN 0.231 nan 8.230 nan 0.000 0.433 107 V N 2.520 122.450 119.914 0.027 0.000 2.455 107 V HA 0.223 4.343 4.120 0.000 0.000 0.273 107 V C -0.240 175.904 176.094 0.084 0.000 1.045 107 V CA -0.424 61.898 62.300 0.036 0.000 0.976 107 V CB 0.649 32.508 31.823 0.059 0.000 0.993 107 V HN 0.660 nan 8.190 nan 0.000 0.475 108 H N 2.636 121.685 119.070 -0.034 0.000 2.637 108 H HA 0.452 5.008 4.556 0.000 0.000 0.363 108 H C -0.706 174.635 175.328 0.022 0.000 1.131 108 H CA -0.774 55.290 56.048 0.027 0.000 1.183 108 H CB 1.527 31.357 29.762 0.115 0.000 1.637 108 H HN 0.635 nan 8.280 nan 0.000 0.531 109 D N 2.936 122.955 120.400 -0.634 0.000 2.389 109 D HA 0.147 4.787 4.640 0.000 0.000 0.247 109 D C 0.754 176.921 176.300 -0.221 0.000 1.128 109 D CA 0.494 54.286 54.000 -0.345 0.000 0.884 109 D CB 1.518 42.137 40.800 -0.302 0.000 1.194 109 D HN 0.737 nan 8.370 nan 0.000 0.441 110 A N 2.489 125.265 122.820 -0.074 0.000 2.067 110 A HA -0.028 4.293 4.320 0.000 0.000 0.219 110 A C 1.710 179.294 177.584 0.000 0.000 1.158 110 A CA 1.596 53.631 52.037 -0.004 0.000 0.661 110 A CB -0.042 18.932 19.000 -0.043 0.000 0.801 110 A HN 0.546 nan 8.150 nan 0.000 0.452 111 A N -0.876 121.922 122.820 -0.037 0.000 2.308 111 A HA 0.231 4.551 4.320 0.000 0.000 0.217 111 A C 1.173 178.753 177.584 -0.007 0.000 1.216 111 A CA -0.345 51.678 52.037 -0.023 0.000 0.864 111 A CB -0.024 18.952 19.000 -0.040 0.000 0.902 111 A HN 0.385 nan 8.150 nan 0.000 0.499 112 R N 0.722 121.220 120.500 -0.003 0.000 4.071 112 R HA 0.125 4.465 4.340 0.000 0.000 0.220 112 R C 0.376 176.784 176.300 0.180 0.000 1.614 112 R CA 0.039 56.175 56.100 0.059 0.000 1.505 112 R CB -0.483 29.821 30.300 0.006 0.000 1.384 112 R HN 0.610 nan 8.270 nan 0.000 0.758 113 C N -1.787 117.567 119.300 0.091 0.000 2.377 113 C HA 0.292 4.752 4.460 0.000 0.000 0.341 113 C C 1.004 176.001 174.990 0.012 0.000 1.304 113 C CA -0.824 58.238 59.018 0.074 0.000 1.690 113 C CB -1.444 26.326 27.740 0.050 0.000 1.808 113 C HN 0.675 nan 8.230 nan 0.000 0.592 114 C N -0.199 119.108 119.300 0.011 0.000 3.626 114 C HA 0.338 4.798 4.460 0.000 0.000 0.276 114 C C 0.382 175.360 174.990 -0.021 0.000 1.694 114 C CA -0.545 58.461 59.018 -0.020 0.000 1.785 114 C CB -1.422 26.302 27.740 -0.028 0.000 3.152 114 C HN 0.756 nan 8.230 nan 0.000 0.571 115 L N 4.217 125.427 121.223 -0.021 0.000 2.628 115 L HA 0.259 4.599 4.340 0.000 0.000 0.274 115 L C -2.565 174.244 176.870 -0.102 0.000 1.209 115 L CA -0.123 54.682 54.840 -0.059 0.000 0.930 115 L CB -0.120 41.859 42.059 -0.133 0.000 1.183 115 L HN 0.018 nan 8.230 nan 0.000 0.492 116 P HA 0.170 nan 4.420 nan 0.000 0.276 116 P C 0.475 177.728 177.300 -0.078 0.000 1.235 116 P CA -0.087 62.979 63.100 -0.057 0.000 0.772 116 P CB 1.075 32.758 31.700 -0.028 0.000 0.871 117 S N 2.325 117.993 115.700 -0.053 0.000 2.402 117 S HA -0.273 4.197 4.470 0.000 0.000 0.233 117 S C 1.695 176.333 174.600 0.064 0.000 1.030 117 S CA 1.467 59.672 58.200 0.009 0.000 1.003 117 S CB -0.883 62.373 63.200 0.092 0.000 0.813 117 S HN 0.602 nan 8.310 nan 0.000 0.477 118 E N 1.196 121.416 120.200 0.034 0.000 2.204 118 E HA -0.047 4.303 4.350 0.000 0.000 0.194 118 E C 1.970 178.580 176.600 0.016 0.000 0.989 118 E CA 0.877 57.299 56.400 0.037 0.000 0.824 118 E CB -0.396 29.316 29.700 0.019 0.000 0.756 118 E HN 0.749 nan 8.360 nan 0.000 0.477 119 A N 0.680 123.490 122.820 -0.016 0.000 1.975 119 A HA -0.030 4.290 4.320 0.000 0.000 0.215 119 A C 1.999 179.548 177.584 -0.058 0.000 1.170 119 A CA 0.457 52.480 52.037 -0.023 0.000 0.656 119 A CB -0.318 18.671 19.000 -0.018 0.000 0.821 119 A HN 0.354 nan 8.150 nan 0.000 0.449 120 L N -0.046 121.100 121.223 -0.128 0.000 2.131 120 L HA -0.013 4.327 4.340 0.000 0.000 0.210 120 L C 2.480 179.241 176.870 -0.183 0.000 1.092 120 L CA 2.046 56.740 54.840 -0.243 0.000 0.759 120 L CB -0.733 41.023 42.059 -0.505 0.000 0.903 120 L HN 0.314 nan 8.230 nan 0.000 0.435 121 A N -0.551 122.250 122.820 -0.032 0.000 1.898 121 A HA -0.175 4.145 4.320 0.000 0.000 0.216 121 A C 2.476 180.081 177.584 0.035 0.000 1.181 121 A CA 1.467 53.564 52.037 0.100 0.000 0.620 121 A CB -0.530 18.571 19.000 0.168 0.000 0.819 121 A HN 0.451 nan 8.150 nan 0.000 0.442 122 R N -1.134 119.374 120.500 0.013 0.000 2.083 122 R HA -0.164 4.176 4.340 0.000 0.000 0.237 122 R C 2.162 178.454 176.300 -0.013 0.000 1.137 122 R CA 1.672 57.774 56.100 0.005 0.000 0.951 122 R CB -0.620 29.684 30.300 0.006 0.000 0.851 122 R HN 0.510 nan 8.270 nan 0.000 0.434 123 L N 1.154 122.359 121.223 -0.031 0.000 1.989 123 L HA -0.189 4.151 4.340 0.000 0.000 0.211 123 L C 2.027 178.868 176.870 -0.049 0.000 1.071 123 L CA 1.783 56.594 54.840 -0.049 0.000 0.749 123 L CB -0.373 41.650 42.059 -0.059 0.000 0.890 123 L HN 0.144 nan 8.230 nan 0.000 0.431 124 I N -0.607 119.942 120.570 -0.036 0.000 2.252 124 I HA -0.233 3.937 4.170 0.000 0.000 0.245 124 I C 2.467 178.581 176.117 -0.005 0.000 1.102 124 I CA 1.372 62.661 61.300 -0.018 0.000 1.385 124 I CB -0.343 37.663 38.000 0.010 0.000 1.064 124 I HN 0.359 nan 8.210 nan 0.000 0.414 125 E N 1.005 121.209 120.200 0.006 0.000 2.150 125 E HA -0.232 4.119 4.350 0.000 0.000 0.193 125 E C 2.064 178.661 176.600 -0.004 0.000 0.985 125 E CA 1.567 57.971 56.400 0.007 0.000 0.814 125 E CB -0.007 29.703 29.700 0.016 0.000 0.752 125 E HN 0.498 nan 8.360 nan 0.000 0.466 126 Q N -1.382 118.410 119.800 -0.015 0.000 2.339 126 Q HA 0.266 4.606 4.340 0.000 0.000 0.205 126 Q C 1.305 177.283 176.000 -0.036 0.000 0.925 126 Q CA 0.811 56.601 55.803 -0.022 0.000 0.898 126 Q CB 0.593 29.317 28.738 -0.022 0.000 1.013 126 Q HN 0.315 nan 8.270 nan 0.000 0.504 127 A N -0.110 122.679 122.820 -0.051 0.000 2.469 127 A HA 0.305 4.625 4.320 0.000 0.000 0.245 127 A C 1.803 179.353 177.584 -0.058 0.000 1.221 127 A CA 0.459 52.454 52.037 -0.070 0.000 0.946 127 A CB 0.043 18.968 19.000 -0.125 0.000 1.049 127 A HN 0.345 nan 8.150 nan 0.000 0.529 128 G N 0.910 109.687 108.800 -0.038 0.000 2.440 128 G HA2 -0.225 3.735 3.960 0.000 0.000 0.218 128 G HA3 -0.225 3.735 3.960 0.000 0.000 0.218 128 G C 0.911 175.804 174.900 -0.010 0.000 1.154 128 G CA 1.012 46.098 45.100 -0.023 0.000 0.767 128 G HN 0.496 nan 8.290 nan 0.000 0.552 129 N N 0.917 119.612 118.700 -0.007 0.000 2.321 129 N HA 0.369 5.109 4.740 0.000 0.000 0.242 129 N C -0.069 175.442 175.510 0.002 0.000 1.141 129 N CA 0.148 53.198 53.050 0.001 0.000 0.864 129 N CB 1.080 39.568 38.487 0.003 0.000 1.100 129 N HN 0.308 nan 8.380 nan 0.000 0.510 130 A N -0.092 122.728 122.820 -0.001 0.000 2.304 130 A HA 0.698 5.018 4.320 0.000 0.000 0.323 130 A C 1.118 178.717 177.584 0.025 0.000 1.195 130 A CA -0.521 51.520 52.037 0.006 0.000 0.826 130 A CB 1.071 20.068 19.000 -0.005 0.000 1.184 130 A HN 0.170 nan 8.150 nan 0.000 0.496 131 A N 1.429 124.268 122.820 0.031 0.000 2.067 131 A HA -0.073 4.247 4.320 0.000 0.000 0.219 131 A C 1.645 179.276 177.584 0.078 0.000 1.158 131 A CA 1.650 53.715 52.037 0.047 0.000 0.661 131 A CB -0.222 18.799 19.000 0.035 0.000 0.801 131 A HN 0.877 nan 8.150 nan 0.000 0.452 132 E N -0.345 119.903 120.200 0.079 0.000 2.474 132 E HA 0.313 4.664 4.350 0.000 0.000 0.194 132 E C 1.023 177.767 176.600 0.241 0.000 1.041 132 E CA 0.725 57.202 56.400 0.129 0.000 0.874 132 E CB -0.759 28.989 29.700 0.079 0.000 0.914 132 E HN 0.872 nan 8.360 nan 0.000 0.498 133 G N 0.091 108.966 108.800 0.124 0.000 2.698 133 G HA2 0.044 4.004 3.960 0.000 0.000 0.233 133 G HA3 0.044 4.004 3.960 0.000 0.000 0.233 133 G C 0.112 174.892 174.900 -0.199 0.000 1.352 133 G CA -0.136 44.922 45.100 -0.071 0.000 0.879 133 G HN 0.915 nan 8.290 nan 0.000 0.567 134 G N -1.523 106.965 108.800 -0.519 0.000 2.579 134 G HA2 0.786 4.746 3.960 0.000 0.000 0.292 134 G HA3 0.786 4.746 3.960 0.000 0.000 0.292 134 G C -0.711 173.970 174.900 -0.364 0.000 1.484 134 G CA 0.163 45.075 45.100 -0.314 0.000 0.813 134 G HN 2.103 nan 8.290 nan 0.000 0.515 135 I N -1.754 118.702 120.570 -0.190 0.000 2.934 135 I HA 0.754 4.924 4.170 0.000 0.000 0.306 135 I C -0.826 175.251 176.117 -0.065 0.000 1.110 135 I CA -1.455 59.775 61.300 -0.117 0.000 1.019 135 I CB 2.198 40.176 38.000 -0.036 0.000 1.227 135 I HN 0.403 nan 8.210 nan 0.000 0.434 136 L N 3.732 124.946 121.223 -0.015 0.000 2.371 136 L HA 0.783 5.123 4.340 0.000 0.000 0.272 136 L C 0.210 177.118 176.870 0.063 0.000 1.124 136 L CA -0.228 54.626 54.840 0.023 0.000 0.816 136 L CB 1.313 43.398 42.059 0.042 0.000 1.129 136 L HN 0.918 nan 8.230 nan 0.000 0.448 137 A N 2.549 125.446 122.820 0.129 0.000 2.604 137 A HA 0.687 5.007 4.320 0.000 0.000 0.295 137 A C -1.253 176.577 177.584 0.410 0.000 1.067 137 A CA -0.517 51.665 52.037 0.242 0.000 0.683 137 A CB 2.026 21.163 19.000 0.228 0.000 1.281 137 A HN 0.512 nan 8.150 nan 0.000 0.407 138 V N -0.358 119.747 119.914 0.318 0.000 2.540 138 V HA 0.810 4.930 4.120 0.000 0.000 0.302 138 V C -3.077 172.967 176.094 -0.084 0.000 1.035 138 V CA -2.465 59.911 62.300 0.127 0.000 0.873 138 V CB 1.612 33.457 31.823 0.036 0.000 0.992 138 V HN 0.623 nan 8.190 nan 0.000 0.428 139 P HA 0.111 nan 4.420 nan 0.000 0.265 139 P C -0.261 176.832 177.300 -0.346 0.000 1.193 139 P CA 0.129 62.744 63.100 -0.808 0.000 0.765 139 P CB 0.542 31.715 31.700 -0.878 0.000 0.823 140 V N 3.313 123.079 119.914 -0.247 0.000 2.450 140 V HA 0.094 4.214 4.120 0.000 0.000 0.281 140 V C 1.446 177.460 176.094 -0.133 0.000 1.019 140 V CA 1.005 63.230 62.300 -0.125 0.000 1.062 140 V CB -0.096 31.688 31.823 -0.065 0.000 0.979 140 V HN 0.719 nan 8.190 nan 0.000 0.477 141 A N 3.706 126.463 122.820 -0.105 0.000 2.115 141 A HA 0.162 4.482 4.320 0.000 0.000 0.211 141 A C 0.758 178.305 177.584 -0.062 0.000 1.169 141 A CA 0.162 52.143 52.037 -0.093 0.000 0.787 141 A CB 0.037 18.985 19.000 -0.087 0.000 0.858 141 A HN 0.714 nan 8.150 nan 0.000 0.474 142 D N 0.372 120.743 120.400 -0.049 0.000 2.253 142 D HA 0.354 4.995 4.640 0.000 0.000 0.249 142 D C -0.213 176.070 176.300 -0.029 0.000 1.049 142 D CA 0.138 54.117 54.000 -0.034 0.000 0.929 142 D CB 0.930 41.714 40.800 -0.027 0.000 1.176 142 D HN -0.010 nan 8.370 nan 0.000 0.437 143 T N 1.351 115.891 114.554 -0.023 0.000 2.908 143 T HA 0.143 4.493 4.350 0.000 0.000 0.301 143 T C 0.489 175.181 174.700 -0.014 0.000 1.019 143 T CA 0.064 62.153 62.100 -0.017 0.000 1.152 143 T CB 0.103 68.962 68.868 -0.014 0.000 0.966 143 T HN 0.060 nan 8.240 nan 0.000 0.540 144 L N 3.838 125.055 121.223 -0.010 0.000 2.334 144 L HA 0.590 4.930 4.340 0.000 0.000 0.275 144 L C 0.316 177.184 176.870 -0.004 0.000 1.036 144 L CA -0.970 53.867 54.840 -0.006 0.000 0.807 144 L CB 0.977 43.035 42.059 -0.003 0.000 1.231 144 L HN 0.382 nan 8.230 nan 0.000 0.438 145 K N 2.227 122.626 120.400 -0.002 0.000 2.426 145 K HA 0.486 4.806 4.320 0.000 0.000 0.251 145 K C -1.119 175.481 176.600 -0.000 0.000 0.941 145 K CA -0.803 55.483 56.287 -0.002 0.000 0.808 145 K CB 2.670 35.169 32.500 -0.003 0.000 1.265 145 K HN 0.454 nan 8.250 nan 0.000 0.432 146 R N 0.683 121.183 120.500 0.001 0.000 2.346 146 R HA 0.612 4.952 4.340 0.000 0.000 0.311 146 R C -0.830 175.470 176.300 0.000 0.000 0.983 146 R CA -0.354 55.747 56.100 0.001 0.000 0.880 146 R CB 1.223 31.524 30.300 0.002 0.000 1.100 146 R HN 0.763 nan 8.270 nan 0.000 0.453 147 A N 3.087 125.907 122.820 0.000 0.000 2.312 147 A HA 0.275 4.595 4.320 0.000 0.000 0.328 147 A C 0.015 177.599 177.584 0.000 0.000 1.158 147 A CA -0.541 51.496 52.037 -0.000 0.000 0.821 147 A CB 1.474 20.473 19.000 -0.000 0.000 1.170 147 A HN 1.024 nan 8.150 nan 0.000 0.490 148 E N 0.278 120.478 120.200 -0.000 0.000 2.307 148 E HA 0.158 4.508 4.350 0.000 0.000 0.192 148 E C -0.086 176.514 176.600 -0.000 0.000 0.967 148 E CA 0.573 56.973 56.400 -0.000 0.000 1.042 148 E CB 0.723 30.423 29.700 -0.000 0.000 1.126 148 E HN 0.568 nan 8.360 nan 0.000 0.484 149 S N -0.749 114.951 115.700 -0.001 0.000 2.694 149 S HA 0.398 4.868 4.470 0.000 0.000 0.232 149 S C 0.084 174.684 174.600 -0.001 0.000 1.017 149 S CA 0.105 58.305 58.200 -0.001 0.000 1.139 149 S CB 1.447 64.647 63.200 -0.001 0.000 1.247 149 S HN 0.520 nan 8.310 nan 0.000 0.452 150 G N 1.353 110.152 108.800 -0.001 0.000 2.184 150 G HA2 -0.175 3.785 3.960 0.000 0.000 0.206 150 G HA3 -0.175 3.785 3.960 0.000 0.000 0.206 150 G C -0.197 174.702 174.900 -0.001 0.000 0.995 150 G CA -0.450 44.650 45.100 -0.001 0.000 0.651 150 G HN 0.481 nan 8.290 nan 0.000 0.511 151 Q N -0.522 119.277 119.800 -0.001 0.000 2.359 151 Q HA 0.697 5.037 4.340 0.000 0.000 0.275 151 Q C -0.185 175.814 176.000 -0.001 0.000 1.082 151 Q CA -0.999 54.803 55.803 -0.001 0.000 0.849 151 Q CB 2.054 30.792 28.738 -0.001 0.000 1.377 151 Q HN 0.334 nan 8.270 nan 0.000 0.452 152 I N 1.466 122.036 120.570 -0.001 0.000 2.352 152 I HA 0.020 4.190 4.170 0.000 0.000 0.290 152 I C 0.971 177.088 176.117 -0.001 0.000 1.036 152 I CA 0.117 61.416 61.300 -0.001 0.000 1.336 152 I CB 1.078 39.077 38.000 -0.002 0.000 1.407 152 I HN 0.709 nan 8.210 nan 0.000 0.497 153 S N 4.259 119.958 115.700 -0.000 0.000 2.517 153 S HA 0.547 5.018 4.470 0.000 0.000 0.214 153 S C 0.505 175.105 174.600 0.000 0.000 0.991 153 S CA -0.014 58.186 58.200 -0.000 0.000 0.906 153 S CB 0.480 63.681 63.200 0.000 0.000 0.789 153 S HN 0.769 nan 8.310 nan 0.000 0.513 154 A N 0.176 122.996 122.820 0.000 0.000 2.581 154 A HA 0.580 4.900 4.320 0.000 0.000 0.294 154 A C -0.851 176.733 177.584 -0.000 0.000 1.035 154 A CA -0.682 51.355 52.037 0.000 0.000 0.684 154 A CB 0.303 19.304 19.000 0.001 0.000 1.282 154 A HN 0.033 nan 8.150 nan 0.000 0.417 155 T N 1.571 116.125 114.554 -0.000 0.000 2.744 155 T HA 0.515 4.865 4.350 0.000 0.000 0.291 155 T C -0.024 174.677 174.700 0.000 0.000 0.957 155 T CA 0.150 62.249 62.100 -0.001 0.000 1.002 155 T CB 0.705 69.571 68.868 -0.002 0.000 0.919 155 T HN 1.773 nan 8.240 nan 0.000 0.468 156 V N 3.126 123.041 119.914 0.001 0.000 2.427 156 V HA 0.455 4.576 4.120 0.000 0.000 0.286 156 V C 0.117 176.212 176.094 0.003 0.000 1.034 156 V CA -0.971 61.331 62.300 0.004 0.000 0.893 156 V CB 1.414 33.241 31.823 0.006 0.000 0.982 156 V HN 0.725 nan 8.190 nan 0.000 0.452 157 D N 4.729 125.132 120.400 0.005 0.000 2.487 157 D HA 0.013 4.653 4.640 0.000 0.000 0.243 157 D C 1.272 177.575 176.300 0.005 0.000 1.154 157 D CA 0.348 54.351 54.000 0.004 0.000 0.876 157 D CB 0.853 41.657 40.800 0.007 0.000 1.161 157 D HN 0.863 nan 8.370 nan 0.000 0.478 158 R N 1.514 122.012 120.500 -0.003 0.000 2.356 158 R HA 0.156 4.496 4.340 0.000 0.000 0.234 158 R C 0.324 176.620 176.300 -0.008 0.000 0.929 158 R CA -0.563 55.532 56.100 -0.008 0.000 1.084 158 R CB 0.079 30.364 30.300 -0.025 0.000 1.105 158 R HN 0.065 nan 8.270 nan 0.000 0.515 159 S N 1.099 116.801 115.700 0.004 0.000 2.515 159 S HA 0.255 4.725 4.470 0.000 0.000 0.285 159 S C 1.075 175.701 174.600 0.042 0.000 1.265 159 S CA 0.976 59.183 58.200 0.012 0.000 1.079 159 S CB 0.589 63.798 63.200 0.016 0.000 0.877 159 S HN 0.735 nan 8.310 nan 0.000 0.493 160 G N 3.589 112.421 108.800 0.052 0.000 2.187 160 G HA2 -0.232 3.728 3.960 0.000 0.000 0.261 160 G HA3 -0.232 3.728 3.960 0.000 0.000 0.261 160 G C 0.003 175.046 174.900 0.238 0.000 1.000 160 G CA 0.246 45.436 45.100 0.150 0.000 0.718 160 G HN 0.613 nan 8.290 nan 0.000 0.519 161 L N -1.330 119.972 121.223 0.133 0.000 2.325 161 L HA 0.773 5.113 4.340 0.000 0.000 0.279 161 L C 0.101 177.066 176.870 0.158 0.000 1.054 161 L CA -0.964 53.982 54.840 0.177 0.000 0.804 161 L CB 0.948 43.055 42.059 0.080 0.000 1.200 161 L HN 0.146 nan 8.230 nan 0.000 0.436 162 W N 0.731 122.035 121.300 0.008 0.000 3.032 162 W HA 0.455 5.115 4.660 0.000 0.000 0.335 162 W C -0.699 175.825 176.519 0.008 0.000 1.154 162 W CA -0.436 56.913 57.345 0.008 0.000 1.204 162 W CB 1.483 30.950 29.460 0.010 0.000 1.416 162 W HN 0.302 nan 8.180 nan 0.000 0.521 163 Q N 1.966 121.898 119.800 0.220 0.000 2.314 163 Q HA 0.649 4.989 4.340 0.000 0.000 0.259 163 Q C -0.033 176.057 176.000 0.150 0.000 0.951 163 Q CA -0.687 55.198 55.803 0.137 0.000 0.909 163 Q CB 1.769 30.552 28.738 0.075 0.000 1.236 163 Q HN 0.508 nan 8.270 nan 0.000 0.444 164 A N 3.343 126.231 122.820 0.113 0.000 2.388 164 A HA 0.259 4.579 4.320 0.000 0.000 0.257 164 A C -0.141 177.483 177.584 0.067 0.000 1.095 164 A CA -0.037 52.054 52.037 0.090 0.000 0.791 164 A CB 0.506 19.546 19.000 0.066 0.000 1.029 164 A HN 0.774 nan 8.150 nan 0.000 0.489 165 Q N -0.319 119.520 119.800 0.064 0.000 3.105 165 Q HA 0.711 5.051 4.340 0.000 0.000 0.280 165 Q C -0.292 175.732 176.000 0.040 0.000 1.042 165 Q CA -0.681 55.150 55.803 0.046 0.000 0.857 165 Q CB 1.471 30.245 28.738 0.059 0.000 1.468 165 Q HN 0.851 nan 8.270 nan 0.000 0.494 166 T N -2.261 112.320 114.554 0.044 0.000 2.901 166 T HA 0.616 4.966 4.350 0.000 0.000 0.293 166 T C -2.785 172.073 174.700 0.264 0.000 1.084 166 T CA -2.243 59.906 62.100 0.082 0.000 1.008 166 T CB 1.684 70.523 68.868 -0.047 0.000 1.170 166 T HN 0.136 nan 8.240 nan 0.000 0.509 167 P HA 0.271 nan 4.420 nan 0.000 0.273 167 P C -0.852 176.488 177.300 0.067 0.000 1.250 167 P CA -0.483 62.764 63.100 0.244 0.000 0.793 167 P CB 0.299 32.122 31.700 0.204 0.000 1.011 168 Q N 0.893 120.709 119.800 0.025 0.000 2.381 168 Q HA 0.370 4.710 4.340 0.000 0.000 0.263 168 Q C -1.091 174.793 176.000 -0.193 0.000 1.030 168 Q CA -0.928 54.840 55.803 -0.057 0.000 0.772 168 Q CB 1.481 30.289 28.738 0.117 0.000 1.232 168 Q HN 0.280 nan 8.270 nan 0.000 0.476 169 L N 3.949 124.891 121.223 -0.469 0.000 2.257 169 L HA 0.569 4.910 4.340 0.000 0.000 0.290 169 L C -1.722 174.682 176.870 -0.776 0.000 1.044 169 L CA -0.082 54.492 54.840 -0.444 0.000 0.810 169 L CB -0.334 41.557 42.059 -0.280 0.000 1.193 169 L HN 0.429 nan 8.230 nan 0.000 0.425 170 F N 2.057 122.010 119.950 0.006 0.000 2.588 170 F HA 0.432 4.959 4.527 0.000 0.000 0.310 170 F C 0.352 176.158 175.800 0.011 0.000 1.082 170 F CA -0.783 57.221 58.000 0.006 0.000 0.929 170 F CB 1.621 40.625 39.000 0.008 0.000 1.254 170 F HN 0.393 nan 8.300 nan 0.000 0.455 171 Q N 1.182 121.109 119.800 0.211 0.000 2.315 171 Q HA 0.135 4.476 4.340 0.000 0.000 0.289 171 Q C 1.033 177.108 176.000 0.125 0.000 1.044 171 Q CA 0.378 56.256 55.803 0.124 0.000 0.920 171 Q CB 1.229 30.024 28.738 0.095 0.000 1.214 171 Q HN 0.907 nan 8.270 nan 0.000 0.392 172 A N 3.613 126.487 122.820 0.089 0.000 1.892 172 A HA -0.230 4.090 4.320 0.000 0.000 0.218 172 A C 1.910 179.549 177.584 0.091 0.000 1.188 172 A CA 2.125 54.211 52.037 0.082 0.000 0.631 172 A CB -1.183 17.846 19.000 0.048 0.000 0.822 172 A HN 0.977 nan 8.150 nan 0.000 0.447 173 G N -0.520 108.325 108.800 0.075 0.000 2.418 173 G HA2 -0.131 3.829 3.960 0.000 0.000 0.217 173 G HA3 -0.131 3.829 3.960 0.000 0.000 0.217 173 G C 1.504 176.461 174.900 0.095 0.000 1.158 173 G CA 1.206 46.357 45.100 0.085 0.000 0.771 173 G HN 0.526 nan 8.290 nan 0.000 0.545 174 L N 0.092 121.357 121.223 0.070 0.000 2.017 174 L HA 0.035 4.375 4.340 0.000 0.000 0.208 174 L C 2.550 179.421 176.870 0.002 0.000 1.073 174 L CA 1.655 56.515 54.840 0.033 0.000 0.745 174 L CB -0.591 41.494 42.059 0.043 0.000 0.894 174 L HN 0.191 nan 8.230 nan 0.000 0.432 175 L N -0.931 120.316 121.223 0.040 0.000 2.046 175 L HA -0.230 4.110 4.340 0.000 0.000 0.208 175 L C 2.566 179.462 176.870 0.042 0.000 1.077 175 L CA 2.172 57.020 54.840 0.012 0.000 0.747 175 L CB -0.925 41.193 42.059 0.098 0.000 0.896 175 L HN 0.562 nan 8.230 nan 0.000 0.432 176 H N -0.496 118.572 119.070 -0.004 0.000 2.319 176 H HA -0.162 4.394 4.556 0.000 0.000 0.299 176 H C 2.494 177.811 175.328 -0.017 0.000 1.092 176 H CA 2.211 58.257 56.048 -0.003 0.000 1.302 176 H CB 0.001 29.768 29.762 0.008 0.000 1.373 176 H HN 0.248 nan 8.280 nan 0.000 0.497 177 R N -0.337 120.116 120.500 -0.078 0.000 2.080 177 R HA -0.134 4.206 4.340 0.000 0.000 0.236 177 R C 2.489 178.707 176.300 -0.137 0.000 1.137 177 R CA 1.376 57.399 56.100 -0.128 0.000 0.943 177 R CB -0.489 29.784 30.300 -0.045 0.000 0.846 177 R HN 0.441 nan 8.270 nan 0.000 0.431 178 A N 0.607 123.359 122.820 -0.114 0.000 1.940 178 A HA -0.125 4.195 4.320 0.000 0.000 0.219 178 A C 2.012 179.526 177.584 -0.116 0.000 1.176 178 A CA 1.233 53.196 52.037 -0.124 0.000 0.631 178 A CB -0.418 18.483 19.000 -0.166 0.000 0.814 178 A HN 0.306 nan 8.150 nan 0.000 0.446 179 L N -1.239 119.917 121.223 -0.113 0.000 2.554 179 L HA 0.069 4.410 4.340 0.000 0.000 0.226 179 L C 2.628 179.430 176.870 -0.114 0.000 1.137 179 L CA 0.452 55.238 54.840 -0.090 0.000 0.863 179 L CB -0.279 41.751 42.059 -0.047 0.000 0.985 179 L HN 0.421 nan 8.230 nan 0.000 0.451 180 A N 0.517 123.234 122.820 -0.172 0.000 1.935 180 A HA 0.269 4.589 4.320 0.000 0.000 0.214 180 A C 1.722 179.240 177.584 -0.110 0.000 1.178 180 A CA 0.653 52.582 52.037 -0.179 0.000 0.640 180 A CB -0.267 18.570 19.000 -0.271 0.000 0.825 180 A HN 0.296 nan 8.150 nan 0.000 0.447 187 I N 1.400 121.961 120.570 -0.015 0.000 2.499 187 I HA 0.523 4.693 4.170 0.000 0.000 0.296 187 I C 1.524 177.635 176.117 -0.010 0.000 0.992 187 I CA -0.265 61.025 61.300 -0.017 0.000 1.297 187 I CB 2.066 40.052 38.000 -0.024 0.000 1.410 187 I HN 0.430 nan 8.210 nan 0.000 0.507 188 T N -0.027 114.523 114.554 -0.006 0.000 3.479 188 T HA 0.183 4.533 4.350 0.000 0.000 0.197 188 T C 0.186 174.889 174.700 0.004 0.000 0.912 188 T CA -0.273 61.827 62.100 0.000 0.000 1.281 188 T CB -0.305 68.566 68.868 0.005 0.000 1.588 188 T HN 0.578 nan 8.240 nan 0.000 0.389 189 D N 1.107 121.514 120.400 0.012 0.000 2.451 189 D HA 0.277 4.918 4.640 0.000 0.000 0.259 189 D C 0.857 177.171 176.300 0.025 0.000 1.201 189 D CA -0.527 53.489 54.000 0.025 0.000 1.028 189 D CB 0.688 41.513 40.800 0.041 0.000 1.095 189 D HN 0.253 nan 8.370 nan 0.000 0.539 190 E N -0.219 120.015 120.200 0.057 0.000 2.106 190 E HA -0.046 4.304 4.350 0.000 0.000 0.192 190 E C 1.971 178.556 176.600 -0.025 0.000 0.984 190 E CA 1.822 58.247 56.400 0.042 0.000 0.806 190 E CB -0.561 29.227 29.700 0.147 0.000 0.750 190 E HN 0.570 nan 8.360 nan 0.000 0.458 191 A N 0.745 123.632 122.820 0.110 0.000 1.978 191 A HA -0.243 4.077 4.320 0.000 0.000 0.220 191 A C 2.296 179.852 177.584 -0.048 0.000 1.170 191 A CA 2.067 54.146 52.037 0.070 0.000 0.636 191 A CB -0.879 18.243 19.000 0.203 0.000 0.810 191 A HN 0.355 nan 8.150 nan 0.000 0.448 192 S N -0.017 115.669 115.700 -0.023 0.000 2.402 192 S HA 0.073 4.544 4.470 0.000 0.000 0.229 192 S C 2.023 176.583 174.600 -0.068 0.000 1.021 192 S CA 1.292 59.471 58.200 -0.034 0.000 0.974 192 S CB -0.541 62.650 63.200 -0.014 0.000 0.800 192 S HN 0.898 nan 8.310 nan 0.000 0.484 193 A N 1.032 123.795 122.820 -0.094 0.000 2.014 193 A HA 0.209 4.529 4.320 0.000 0.000 0.218 193 A C 2.318 179.800 177.584 -0.170 0.000 1.163 193 A CA 1.228 53.196 52.037 -0.115 0.000 0.652 193 A CB -0.782 18.152 19.000 -0.109 0.000 0.808 193 A HN 0.465 nan 8.150 nan 0.000 0.449 194 V N 0.050 119.803 119.914 -0.268 0.000 2.453 194 V HA -0.218 3.903 4.120 0.000 0.000 0.247 194 V C 2.274 178.257 176.094 -0.184 0.000 1.048 194 V CA 2.069 64.169 62.300 -0.334 0.000 1.049 194 V CB -0.761 30.635 31.823 -0.712 0.000 0.672 194 V HN 0.627 nan 8.190 nan 0.000 0.457 195 E N 0.113 120.236 120.200 -0.129 0.000 2.160 195 E HA -0.236 4.114 4.350 0.000 0.000 0.195 195 E C 2.137 178.701 176.600 -0.060 0.000 0.991 195 E CA 1.079 57.437 56.400 -0.069 0.000 0.810 195 E CB -0.154 29.520 29.700 -0.043 0.000 0.742 195 E HN 0.543 nan 8.360 nan 0.000 0.466 196 K N 0.011 120.370 120.400 -0.067 0.000 2.362 196 K HA -0.088 4.232 4.320 0.000 0.000 0.200 196 K C 1.207 177.774 176.600 -0.053 0.000 1.046 196 K CA 0.396 56.651 56.287 -0.054 0.000 0.952 196 K CB 0.191 32.658 32.500 -0.055 0.000 0.753 196 K HN 0.026 nan 8.250 nan 0.000 0.466 197 L N -0.946 120.238 121.223 -0.065 0.000 2.529 197 L HA 0.143 4.483 4.340 0.000 0.000 0.223 197 L C 1.287 178.133 176.870 -0.041 0.000 1.113 197 L CA 1.103 55.910 54.840 -0.056 0.000 0.861 197 L CB 0.186 42.203 42.059 -0.070 0.000 1.012 197 L HN 0.391 nan 8.230 nan 0.000 0.461 198 G N -1.430 107.346 108.800 -0.040 0.000 2.175 198 G HA2 -0.181 3.779 3.960 0.000 0.000 0.182 198 G HA3 -0.181 3.779 3.960 0.000 0.000 0.182 198 G C 0.102 174.988 174.900 -0.023 0.000 1.003 198 G CA -0.012 45.072 45.100 -0.027 0.000 0.666 198 G HN 0.050 nan 8.290 nan 0.000 0.506 199 V N 1.335 121.231 119.914 -0.031 0.000 2.539 199 V HA 0.593 4.713 4.120 0.000 0.000 0.292 199 V C 0.638 176.728 176.094 -0.008 0.000 1.045 199 V CA -0.568 61.722 62.300 -0.016 0.000 0.945 199 V CB 1.477 33.287 31.823 -0.023 0.000 0.993 199 V HN 0.316 nan 8.190 nan 0.000 0.464 200 R N 4.596 125.101 120.500 0.009 0.000 2.275 200 R HA 0.412 4.753 4.340 0.000 0.000 0.326 200 R C -2.673 173.648 176.300 0.035 0.000 0.973 200 R CA -1.612 54.495 56.100 0.010 0.000 0.854 200 R CB 1.289 31.586 30.300 -0.005 0.000 1.156 200 R HN 0.477 nan 8.270 nan 0.000 0.487 201 P HA 0.067 nan 4.420 nan 0.000 0.274 201 P C -0.186 177.112 177.300 -0.004 0.000 1.231 201 P CA -0.324 62.849 63.100 0.122 0.000 0.790 201 P CB 0.717 32.592 31.700 0.292 0.000 0.951 202 L N 1.650 122.844 121.223 -0.047 0.000 2.464 202 L HA 0.204 4.544 4.340 0.000 0.000 0.264 202 L C 0.281 177.039 176.870 -0.187 0.000 1.199 202 L CA -0.184 54.587 54.840 -0.115 0.000 0.818 202 L CB 0.041 42.039 42.059 -0.102 0.000 1.102 202 L HN 0.180 nan 8.230 nan 0.000 0.473 203 L N 3.486 124.528 121.223 -0.303 0.000 2.294 203 L HA 0.476 4.816 4.340 0.000 0.000 0.283 203 L C -0.662 176.004 176.870 -0.339 0.000 1.015 203 L CA -0.113 54.450 54.840 -0.462 0.000 0.831 203 L CB 1.376 42.827 42.059 -1.013 0.000 1.217 203 L HN 0.404 nan 8.230 nan 0.000 0.420 204 I N 2.524 122.995 120.570 -0.165 0.000 2.441 204 I HA 0.219 4.389 4.170 0.000 0.000 0.295 204 I C 0.129 176.285 176.117 0.065 0.000 0.994 204 I CA -0.730 60.544 61.300 -0.044 0.000 1.144 204 I CB 1.854 39.826 38.000 -0.045 0.000 1.314 204 I HN 0.493 nan 8.210 nan 0.000 0.445 205 Q N 4.082 123.965 119.800 0.138 0.000 2.275 205 Q HA 0.163 4.503 4.340 0.000 0.000 0.293 205 Q C 0.369 176.438 176.000 0.114 0.000 1.129 205 Q CA 0.570 56.487 55.803 0.190 0.000 0.971 205 Q CB 0.561 29.392 28.738 0.154 0.000 1.098 205 Q HN 0.788 nan 8.270 nan 0.000 0.386 206 G N 3.066 111.943 108.800 0.127 0.000 2.735 206 G HA2 0.198 4.158 3.960 0.000 0.000 0.192 206 G HA3 0.198 4.158 3.960 0.000 0.000 0.192 206 G C -0.765 174.168 174.900 0.056 0.000 1.547 206 G CA -0.031 45.117 45.100 0.080 0.000 1.080 206 G HN 0.736 nan 8.290 nan 0.000 0.569 207 D N -2.511 117.914 120.400 0.042 0.000 2.717 207 D HA 0.393 5.034 4.640 0.000 0.000 0.223 207 D C 0.938 177.248 176.300 0.018 0.000 1.240 207 D CA -0.015 53.999 54.000 0.024 0.000 0.801 207 D CB 2.073 42.881 40.800 0.014 0.000 1.556 207 D HN 0.350 nan 8.370 nan 0.000 0.462 208 A N 2.984 125.809 122.820 0.007 0.000 1.972 208 A HA -0.153 4.167 4.320 0.000 0.000 0.219 208 A C 1.845 179.430 177.584 0.001 0.000 1.169 208 A CA 1.311 53.349 52.037 0.001 0.000 0.635 208 A CB -0.172 18.825 19.000 -0.006 0.000 0.810 208 A HN 0.602 nan 8.150 nan 0.000 0.446 209 R N -0.291 120.209 120.500 -0.000 0.000 2.237 209 R HA -0.050 4.290 4.340 0.000 0.000 0.219 209 R C 0.870 177.171 176.300 0.002 0.000 1.080 209 R CA 0.856 56.954 56.100 -0.003 0.000 0.995 209 R CB -0.361 29.935 30.300 -0.007 0.000 0.875 209 R HN 0.472 nan 8.270 nan 0.000 0.462 210 N N 1.273 119.979 118.700 0.012 0.000 2.906 210 N HA 0.006 4.746 4.740 0.000 0.000 0.282 210 N C -0.761 174.763 175.510 0.024 0.000 1.293 210 N CA -0.180 52.885 53.050 0.026 0.000 1.059 210 N CB -0.159 38.354 38.487 0.042 0.000 1.388 210 N HN 0.069 nan 8.380 nan 0.000 0.533 211 L N -1.993 119.236 121.223 0.010 0.000 2.468 211 L HA 0.552 4.892 4.340 0.000 0.000 0.254 211 L C 0.412 177.281 176.870 -0.002 0.000 1.171 211 L CA -0.468 54.374 54.840 0.003 0.000 0.809 211 L CB 0.398 42.454 42.059 -0.004 0.000 1.155 211 L HN -0.071 nan 8.230 nan 0.000 0.473 212 K N 0.763 121.157 120.400 -0.010 0.000 2.182 212 K HA 0.497 4.817 4.320 0.000 0.000 0.262 212 K C -1.133 175.455 176.600 -0.019 0.000 0.957 212 K CA -0.854 55.421 56.287 -0.019 0.000 0.842 212 K CB 1.436 33.919 32.500 -0.028 0.000 1.099 212 K HN 0.699 nan 8.250 nan 0.000 0.438 213 L N 4.795 126.006 121.223 -0.021 0.000 2.385 213 L HA 0.160 4.500 4.340 0.000 0.000 0.285 213 L C 0.163 177.020 176.870 -0.022 0.000 1.125 213 L CA 0.775 55.602 54.840 -0.021 0.000 0.890 213 L CB 0.256 42.303 42.059 -0.021 0.000 1.251 213 L HN 0.870 nan 8.230 nan 0.000 0.445 214 T N 0.265 114.808 114.554 -0.018 0.000 3.262 214 T HA 0.331 4.681 4.350 0.000 0.000 0.300 214 T C -0.120 174.571 174.700 -0.013 0.000 0.959 214 T CA -0.230 61.860 62.100 -0.017 0.000 0.936 214 T CB -0.094 68.763 68.868 -0.017 0.000 1.169 214 T HN 0.569 nan 8.240 nan 0.000 0.532 215 Q N -1.267 118.525 119.800 -0.012 0.000 2.903 215 Q HA 0.316 4.656 4.340 0.000 0.000 0.277 215 Q C -3.040 172.954 176.000 -0.009 0.000 0.933 215 Q CA -1.621 54.176 55.803 -0.010 0.000 0.822 215 Q CB 0.278 29.011 28.738 -0.009 0.000 1.693 215 Q HN -0.185 nan 8.270 nan 0.000 0.447 216 P HA -0.298 nan 4.420 nan 0.000 0.216 216 P C 1.666 178.962 177.300 -0.008 0.000 1.153 216 P CA 3.228 66.323 63.100 -0.007 0.000 0.858 216 P CB -0.001 31.696 31.700 -0.005 0.000 0.789 217 Q N 0.253 120.049 119.800 -0.008 0.000 2.061 217 Q HA -0.253 4.087 4.340 0.000 0.000 0.204 217 Q C 1.941 177.935 176.000 -0.010 0.000 0.984 217 Q CA 2.159 57.957 55.803 -0.008 0.000 0.846 217 Q CB -1.900 26.833 28.738 -0.007 0.000 0.902 217 Q HN 0.299 nan 8.270 nan 0.000 0.421 218 D N 0.027 120.421 120.400 -0.010 0.000 2.097 218 D HA -0.063 4.577 4.640 0.000 0.000 0.195 218 D C 2.201 178.492 176.300 -0.015 0.000 0.989 218 D CA 1.797 55.789 54.000 -0.012 0.000 0.827 218 D CB -0.500 40.292 40.800 -0.013 0.000 0.966 218 D HN 0.599 nan 8.370 nan 0.000 0.456 219 A N 0.535 123.346 122.820 -0.014 0.000 1.917 219 A HA -0.245 4.075 4.320 0.000 0.000 0.219 219 A C 2.675 180.250 177.584 -0.016 0.000 1.182 219 A CA 2.648 54.676 52.037 -0.016 0.000 0.633 219 A CB -1.704 17.289 19.000 -0.012 0.000 0.819 219 A HN 0.459 nan 8.150 nan 0.000 0.448 220 Y N -0.452 119.841 120.300 -0.012 0.000 2.128 220 Y HA -0.128 4.422 4.550 0.000 0.000 0.284 220 Y C 2.437 178.329 175.900 -0.014 0.000 1.154 220 Y CA 1.811 59.904 58.100 -0.011 0.000 1.149 220 Y CB -0.893 37.562 38.460 -0.008 0.000 0.976 220 Y HN 0.374 nan 8.280 nan 0.000 0.505 221 I N -0.457 120.105 120.570 -0.015 0.000 2.286 221 I HA -0.273 3.897 4.170 0.000 0.000 0.248 221 I C 2.350 178.453 176.117 -0.023 0.000 1.115 221 I CA 1.454 62.744 61.300 -0.016 0.000 1.392 221 I CB -0.681 37.310 38.000 -0.014 0.000 1.065 221 I HN 0.368 nan 8.210 nan 0.000 0.418 222 V N 1.271 121.168 119.914 -0.028 0.000 2.270 222 V HA -0.279 3.841 4.120 0.000 0.000 0.245 222 V C 2.695 178.756 176.094 -0.055 0.000 1.043 222 V CA 2.152 64.425 62.300 -0.044 0.000 1.014 222 V CB -0.729 31.066 31.823 -0.048 0.000 0.645 222 V HN 0.417 nan 8.190 nan 0.000 0.447 223 R N 0.806 121.281 120.500 -0.042 0.000 2.139 223 R HA -0.176 4.164 4.340 0.000 0.000 0.243 223 R C 1.859 178.142 176.300 -0.027 0.000 1.145 223 R CA 2.423 58.501 56.100 -0.036 0.000 0.976 223 R CB -0.893 29.396 30.300 -0.018 0.000 0.866 223 R HN 0.416 nan 8.270 nan 0.000 0.449 224 L N -0.562 120.648 121.223 -0.022 0.000 2.209 224 L HA 0.254 4.594 4.340 0.000 0.000 0.207 224 L C 2.465 179.324 176.870 -0.018 0.000 1.094 224 L CA 1.535 56.365 54.840 -0.015 0.000 0.790 224 L CB -1.109 40.943 42.059 -0.012 0.000 0.932 224 L HN 0.340 nan 8.230 nan 0.000 0.447 225 L N -0.689 120.518 121.223 -0.027 0.000 2.217 225 L HA -0.011 4.329 4.340 0.000 0.000 0.211 225 L C 1.737 178.587 176.870 -0.033 0.000 1.107 225 L CA 0.530 55.353 54.840 -0.027 0.000 0.783 225 L CB -0.039 42.002 42.059 -0.031 0.000 0.919 225 L HN 0.427 nan 8.230 nan 0.000 0.442 226 L N 0.378 121.570 121.223 -0.053 0.000 2.862 226 L HA 0.102 4.442 4.340 0.000 0.000 0.240 226 L C -0.773 176.092 176.870 -0.007 0.000 1.283 226 L CA 0.117 54.920 54.840 -0.062 0.000 1.117 226 L CB -0.669 41.287 42.059 -0.171 0.000 1.444 226 L HN 0.210 nan 8.230 nan 0.000 0.456 227 D N 0.000 120.401 120.400 0.002 0.000 6.856 227 D HA 0.000 4.640 4.640 0.000 0.000 0.175 227 D CA 0.000 54.009 54.000 0.014 0.000 0.868 227 D CB 0.000 40.806 40.800 0.010 0.000 0.688 227 D HN 0.000 nan 8.370 nan 0.000 0.683