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 2xtq_1_D DATA FIRST_RESID 2 DATA SEQUENCE ETLTVHAPSP STNLPSYGNG AFSLSAPHVP GAGPLLVQVV YSFFQSPNMC DATA SEQUENCE LQALTQLEDY IKKHGASNPL TLQIISTNIG YFCNADRNLV LHPGISVYDA DATA SEQUENCE YHFAKAAPSQ YDYRSMNMKQ MSGNVTTPIV ALAHYLWGNG AERSVNIANI DATA SEQUENCE GLKISPMKIN QIKDIIKSGV VGTFPVSTKF THATGDYNVI TGAYLGNITL DATA SEQUENCE KTEGTLTISA NGSWTYNGVV RSYDDKYDFN ASTHRGIIGE SLTRLGAMFS DATA SEQUENCE GKEYQILLPG EIHIKESGKR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.612 176.600 0.019 0.000 1.382 2 E CA 0.000 56.410 56.400 0.017 0.000 0.976 2 E CB 0.000 29.714 29.700 0.023 0.000 0.812 3 T N 0.574 115.147 114.554 0.031 0.000 2.788 3 T HA 0.660 5.013 4.350 0.003 0.000 0.280 3 T C 0.367 175.121 174.700 0.090 0.000 0.984 3 T CA -0.741 61.382 62.100 0.038 0.000 0.972 3 T CB 0.473 69.372 68.868 0.052 0.000 1.039 3 T HN 0.324 nan 8.240 nan 0.000 0.530 4 L N 0.721 122.037 121.223 0.155 0.000 2.334 4 L HA 0.452 4.794 4.340 0.003 0.000 0.275 4 L C 0.409 177.462 176.870 0.306 0.000 1.036 4 L CA -0.831 54.160 54.840 0.251 0.000 0.807 4 L CB 1.781 44.056 42.059 0.359 0.000 1.231 4 L HN 0.767 nan 8.230 nan 0.000 0.438 5 T N 1.893 116.574 114.554 0.211 0.000 2.767 5 T HA 0.394 4.746 4.350 0.003 0.000 0.288 5 T C -0.144 174.649 174.700 0.156 0.000 0.963 5 T CA -0.443 61.760 62.100 0.172 0.000 1.019 5 T CB 1.308 70.260 68.868 0.139 0.000 0.923 5 T HN 0.169 nan 8.240 nan 0.000 0.468 6 V N 6.071 126.043 119.914 0.097 0.000 2.407 6 V HA 0.235 4.357 4.120 0.003 0.000 0.278 6 V C 0.817 177.059 176.094 0.246 0.000 1.037 6 V CA -1.038 61.291 62.300 0.049 0.000 0.900 6 V CB 0.319 32.065 31.823 -0.128 0.000 0.983 6 V HN 0.904 nan 8.190 nan 0.000 0.459 7 H N 3.344 122.507 119.070 0.155 0.000 2.679 7 H HA 0.562 5.120 4.556 0.004 0.000 0.369 7 H C 0.186 175.393 175.328 -0.203 0.000 1.178 7 H CA -0.278 55.794 56.048 0.040 0.000 1.419 7 H CB 0.842 30.582 29.762 -0.037 0.000 1.458 7 H HN 0.673 nan 8.280 nan 0.000 0.605 8 A N 2.856 125.370 122.820 -0.512 0.000 2.425 8 A HA 0.286 4.608 4.320 0.003 0.000 0.249 8 A C -2.203 174.974 177.584 -0.679 0.000 1.084 8 A CA -1.403 49.883 52.037 -1.252 0.000 0.781 8 A CB -0.551 18.000 19.000 -0.749 0.000 1.019 8 A HN 0.590 nan 8.150 nan 0.000 0.490 9 P HA 0.176 nan 4.420 nan 0.000 0.265 9 P C -0.334 176.887 177.300 -0.132 0.000 1.187 9 P CA 0.489 63.432 63.100 -0.261 0.000 0.766 9 P CB 0.613 32.284 31.700 -0.049 0.000 0.820 10 S N 1.348 117.012 115.700 -0.060 0.000 2.558 10 S HA 0.410 4.882 4.470 0.003 0.000 0.277 10 S C -2.692 171.882 174.600 -0.044 0.000 1.143 10 S CA -1.229 56.928 58.200 -0.072 0.000 0.865 10 S CB 1.442 64.601 63.200 -0.068 0.000 1.102 10 S HN 0.052 nan 8.310 nan 0.000 0.454 11 P HA -0.084 nan 4.420 nan 0.000 0.219 11 P C 1.493 178.773 177.300 -0.032 0.000 1.146 11 P CA 1.703 64.779 63.100 -0.040 0.000 0.808 11 P CB -0.092 31.577 31.700 -0.052 0.000 0.779 12 S N -2.191 113.485 115.700 -0.039 0.000 2.496 12 S HA -0.034 4.438 4.470 0.003 0.000 0.224 12 S C 1.643 176.217 174.600 -0.042 0.000 0.996 12 S CA 1.314 59.490 58.200 -0.040 0.000 0.927 12 S CB -1.434 61.739 63.200 -0.046 0.000 0.774 12 S HN 0.278 nan 8.310 nan 0.000 0.524 13 T N -1.645 112.890 114.554 -0.032 0.000 2.969 13 T HA 0.248 4.600 4.350 0.003 0.000 0.250 13 T C 0.465 175.192 174.700 0.045 0.000 1.021 13 T CA -0.487 61.595 62.100 -0.029 0.000 1.003 13 T CB -0.531 68.296 68.868 -0.068 0.000 1.040 13 T HN 0.148 nan 8.240 nan 0.000 0.492 14 N N 2.354 121.078 118.700 0.041 0.000 2.356 14 N HA 0.163 4.906 4.740 0.003 0.000 0.252 14 N C -0.002 175.532 175.510 0.040 0.000 1.241 14 N CA 0.099 53.181 53.050 0.052 0.000 0.861 14 N CB 0.368 38.882 38.487 0.045 0.000 1.075 14 N HN 0.438 nan 8.380 nan 0.000 0.461 15 L N 3.443 124.689 121.223 0.038 0.000 2.467 15 L HA 0.086 4.428 4.340 0.003 0.000 0.270 15 L C -0.848 176.045 176.870 0.037 0.000 1.205 15 L CA -1.275 53.573 54.840 0.014 0.000 0.828 15 L CB 0.104 42.145 42.059 -0.030 0.000 1.101 15 L HN 0.366 nan 8.230 nan 0.000 0.479 16 P HA -0.088 nan 4.420 nan 0.000 0.222 16 P C -0.141 177.206 177.300 0.078 0.000 1.147 16 P CA 0.796 63.920 63.100 0.040 0.000 0.790 16 P CB 0.241 31.954 31.700 0.021 0.000 0.780 17 S N -3.362 112.374 115.700 0.059 0.000 2.596 17 S HA 0.320 4.793 4.470 0.003 0.000 0.270 17 S C -1.037 173.519 174.600 -0.074 0.000 1.155 17 S CA -1.038 57.213 58.200 0.086 0.000 0.827 17 S CB 0.237 63.468 63.200 0.052 0.000 1.130 17 S HN -0.048 nan 8.310 nan 0.000 0.467 18 Y N 2.103 122.127 120.300 -0.461 0.000 2.969 18 Y HA 0.271 4.824 4.550 0.004 0.000 0.339 18 Y C 1.638 177.173 175.900 -0.609 0.000 1.272 18 Y CA 2.025 59.710 58.100 -0.692 0.000 1.577 18 Y CB -0.282 37.638 38.460 -0.901 0.000 1.234 18 Y HN 1.685 nan 8.280 nan 0.000 0.590 19 G N 5.060 113.124 108.800 -1.226 0.000 2.361 19 G HA2 -0.441 3.521 3.960 0.003 0.000 0.294 19 G HA3 -0.441 3.521 3.960 0.003 0.000 0.294 19 G C 0.489 174.907 174.900 -0.803 0.000 1.004 19 G CA 0.682 44.808 45.100 -1.624 0.000 0.870 19 G HN 1.239 nan 8.290 nan 0.000 0.510 20 N N -1.614 116.814 118.700 -0.454 0.000 2.708 20 N HA -0.100 4.642 4.740 0.003 0.000 0.251 20 N C 1.805 177.222 175.510 -0.155 0.000 1.017 20 N CA 2.512 55.424 53.050 -0.231 0.000 0.742 20 N CB -1.130 37.249 38.487 -0.180 0.000 0.943 20 N HN 2.084 nan 8.380 nan 0.000 0.539 21 G N -1.977 106.727 108.800 -0.160 0.000 2.230 21 G HA2 -0.317 3.645 3.960 0.003 0.000 0.270 21 G HA3 -0.317 3.645 3.960 0.003 0.000 0.270 21 G C 1.120 176.002 174.900 -0.030 0.000 0.987 21 G CA 1.307 46.365 45.100 -0.070 0.000 0.664 21 G HN 1.180 nan 8.290 nan 0.000 0.539 22 A N -0.870 121.918 122.820 -0.053 0.000 2.021 22 A HA 0.616 4.939 4.320 0.003 0.000 0.216 22 A C 0.832 178.572 177.584 0.260 0.000 1.163 22 A CA 1.532 53.635 52.037 0.110 0.000 0.676 22 A CB -0.050 19.069 19.000 0.199 0.000 0.818 22 A HN 1.490 nan 8.150 nan 0.000 0.453 23 F N -2.554 117.450 119.950 0.091 0.000 2.692 23 F HA 0.748 5.276 4.527 0.003 0.000 0.320 23 F C -0.362 175.570 175.800 0.220 0.000 1.123 23 F CA -0.667 57.415 58.000 0.137 0.000 0.961 23 F CB 1.096 40.183 39.000 0.144 0.000 1.383 23 F HN -0.016 nan 8.300 nan 0.000 0.483 24 S N 0.724 116.686 115.700 0.436 0.000 2.651 24 S HA 0.696 5.168 4.470 0.003 0.000 0.279 24 S C -1.808 173.022 174.600 0.384 0.000 1.148 24 S CA -0.859 57.569 58.200 0.381 0.000 0.837 24 S CB 1.794 65.109 63.200 0.191 0.000 1.138 24 S HN 1.018 nan 8.310 nan 0.000 0.478 25 L N 2.229 123.478 121.223 0.042 0.000 2.282 25 L HA 0.730 5.072 4.340 0.003 0.000 0.287 25 L C -0.215 176.761 176.870 0.176 0.000 1.075 25 L CA 0.673 55.538 54.840 0.041 0.000 0.839 25 L CB 0.140 42.002 42.059 -0.329 0.000 1.219 25 L HN 0.870 nan 8.230 nan 0.000 0.434 26 S N 3.000 118.775 115.700 0.124 0.000 2.618 26 S HA 0.865 5.337 4.470 0.003 0.000 0.277 26 S C -0.522 173.690 174.600 -0.647 0.000 1.138 26 S CA -0.314 57.900 58.200 0.023 0.000 0.844 26 S CB 1.462 64.707 63.200 0.076 0.000 1.127 26 S HN 0.902 nan 8.310 nan 0.000 0.474 27 A N 3.499 125.837 122.820 -0.803 0.000 2.555 27 A HA 0.415 4.737 4.320 0.003 0.000 0.233 27 A C -2.198 175.067 177.584 -0.531 0.000 1.060 27 A CA -0.485 50.910 52.037 -1.070 0.000 0.759 27 A CB -0.759 18.020 19.000 -0.368 0.000 0.995 27 A HN 0.606 nan 8.150 nan 0.000 0.506 28 P HA 0.002 nan 4.420 nan 0.000 0.266 28 P C -0.331 176.920 177.300 -0.081 0.000 1.195 28 P CA 0.346 63.335 63.100 -0.184 0.000 0.768 28 P CB 0.146 31.760 31.700 -0.144 0.000 0.838 29 H N 2.038 121.064 119.070 -0.073 0.000 3.004 29 H HA 0.213 4.772 4.556 0.004 0.000 0.316 29 H C -0.948 174.362 175.328 -0.031 0.000 1.014 29 H CA -0.156 55.869 56.048 -0.038 0.000 1.454 29 H CB -0.013 29.738 29.762 -0.018 0.000 1.472 29 H HN 0.026 nan 8.280 nan 0.000 0.571 30 V N 8.525 128.212 119.914 -0.378 0.000 2.313 30 V HA 0.263 4.385 4.120 0.003 0.000 0.278 30 V C -2.016 173.853 176.094 -0.374 0.000 1.017 30 V CA -1.837 60.224 62.300 -0.399 0.000 0.823 30 V CB 0.919 32.644 31.823 -0.164 0.000 1.010 30 V HN 0.875 nan 8.190 nan 0.000 0.443 31 P HA 0.248 nan 4.420 nan 0.000 0.267 31 P C 0.990 178.267 177.300 -0.039 0.000 1.205 31 P CA 0.848 63.887 63.100 -0.101 0.000 0.765 31 P CB 0.742 32.421 31.700 -0.035 0.000 0.828 32 G N 2.382 111.193 108.800 0.017 0.000 2.168 32 G HA2 -0.286 3.676 3.960 0.003 0.000 0.263 32 G HA3 -0.286 3.676 3.960 0.003 0.000 0.263 32 G C 0.928 175.828 174.900 0.000 0.000 0.977 32 G CA 0.346 45.452 45.100 0.009 0.000 0.659 32 G HN 0.733 nan 8.290 nan 0.000 0.533 33 A N -0.592 122.225 122.820 -0.005 0.000 2.095 33 A HA 0.632 4.954 4.320 0.003 0.000 0.212 33 A C 2.307 179.897 177.584 0.010 0.000 1.162 33 A CA 1.829 53.863 52.037 -0.005 0.000 0.753 33 A CB -0.218 18.770 19.000 -0.020 0.000 0.840 33 A HN 2.620 nan 8.150 nan 0.000 0.468 34 G N -0.596 108.217 108.800 0.022 0.000 2.660 34 G HA2 -0.049 3.913 3.960 0.003 0.000 0.215 34 G HA3 -0.049 3.913 3.960 0.003 0.000 0.215 34 G C -2.675 172.243 174.900 0.031 0.000 1.345 34 G CA -0.477 44.639 45.100 0.026 0.000 0.877 34 G HN 0.364 nan 8.290 nan 0.000 0.549 35 P HA 0.424 nan 4.420 nan 0.000 0.266 35 P C 0.109 177.428 177.300 0.030 0.000 1.195 35 P CA -0.502 62.617 63.100 0.032 0.000 0.768 35 P CB 0.518 32.234 31.700 0.025 0.000 0.838 36 L N 4.135 125.380 121.223 0.037 0.000 2.410 36 L HA 0.213 4.555 4.340 0.003 0.000 0.273 36 L C -0.721 176.171 176.870 0.036 0.000 1.152 36 L CA 0.490 55.352 54.840 0.037 0.000 0.855 36 L CB -0.473 41.613 42.059 0.045 0.000 1.129 36 L HN 0.233 nan 8.230 nan 0.000 0.463 37 L N 5.083 126.326 121.223 0.033 0.000 2.323 37 L HA 0.384 4.726 4.340 0.003 0.000 0.265 37 L C 1.000 177.886 176.870 0.027 0.000 1.012 37 L CA -0.823 54.031 54.840 0.024 0.000 0.820 37 L CB 1.684 43.749 42.059 0.011 0.000 1.334 37 L HN 0.426 nan 8.230 nan 0.000 0.427 38 V N 1.351 121.266 119.914 0.002 0.000 2.392 38 V HA -0.301 3.821 4.120 0.003 0.000 0.249 38 V C 2.205 178.279 176.094 -0.034 0.000 1.059 38 V CA 2.499 64.780 62.300 -0.032 0.000 1.051 38 V CB -0.102 31.673 31.823 -0.081 0.000 0.658 38 V HN 1.030 nan 8.190 nan 0.000 0.455 39 Q N -0.225 119.556 119.800 -0.032 0.000 2.124 39 Q HA -0.138 4.204 4.340 0.003 0.000 0.202 39 Q C 1.926 177.979 176.000 0.088 0.000 0.977 39 Q CA 2.611 58.405 55.803 -0.015 0.000 0.850 39 Q CB -0.561 28.154 28.738 -0.039 0.000 0.901 39 Q HN 0.529 nan 8.270 nan 0.000 0.429 40 V N -0.528 119.435 119.914 0.082 0.000 2.358 40 V HA -0.195 3.927 4.120 0.003 0.000 0.246 40 V C 2.226 178.440 176.094 0.201 0.000 1.047 40 V CA 1.565 63.935 62.300 0.118 0.000 1.035 40 V CB -0.447 31.419 31.823 0.072 0.000 0.658 40 V HN 0.273 nan 8.190 nan 0.000 0.452 41 V N -1.178 118.861 119.914 0.210 0.000 2.453 41 V HA -0.242 3.881 4.120 0.003 0.000 0.247 41 V C 2.170 178.562 176.094 0.497 0.000 1.048 41 V CA 1.919 64.448 62.300 0.382 0.000 1.049 41 V CB -0.804 31.240 31.823 0.369 0.000 0.672 41 V HN 0.617 nan 8.190 nan 0.000 0.457 42 Y N 1.442 121.776 120.300 0.057 0.000 2.165 42 Y HA -0.271 4.282 4.550 0.003 0.000 0.286 42 Y C 2.731 178.741 175.900 0.183 0.000 1.155 42 Y CA 2.072 60.158 58.100 -0.023 0.000 1.164 42 Y CB -0.120 38.224 38.460 -0.193 0.000 0.978 42 Y HN 0.227 nan 8.280 nan 0.000 0.513 43 S N -0.038 115.863 115.700 0.335 0.000 2.371 43 S HA -0.157 4.315 4.470 0.003 0.000 0.224 43 S C 1.708 176.434 174.600 0.209 0.000 1.029 43 S CA 0.983 59.324 58.200 0.234 0.000 0.978 43 S CB -0.813 62.514 63.200 0.211 0.000 0.833 43 S HN 0.577 nan 8.310 nan 0.000 0.466 44 F N 2.041 122.067 119.950 0.126 0.000 2.091 44 F HA -0.175 4.354 4.527 0.003 0.000 0.299 44 F C 1.675 177.468 175.800 -0.011 0.000 1.103 44 F CA 1.327 59.357 58.000 0.050 0.000 1.228 44 F CB -0.664 38.364 39.000 0.047 0.000 0.984 44 F HN 0.155 nan 8.300 nan 0.000 0.477 45 F N 0.037 119.915 119.950 -0.121 0.000 2.269 45 F HA -0.178 4.351 4.527 0.003 0.000 0.301 45 F C 2.448 178.082 175.800 -0.276 0.000 1.082 45 F CA 1.356 59.179 58.000 -0.295 0.000 1.360 45 F CB -0.557 38.377 39.000 -0.110 0.000 1.041 45 F HN 0.057 nan 8.300 nan 0.000 0.512 46 Q N 0.627 120.397 119.800 -0.050 0.000 2.378 46 Q HA -0.030 4.312 4.340 0.003 0.000 0.205 46 Q C 0.957 176.912 176.000 -0.075 0.000 0.954 46 Q CA 0.361 56.126 55.803 -0.064 0.000 0.901 46 Q CB -0.091 28.624 28.738 -0.038 0.000 0.981 46 Q HN 0.299 nan 8.270 nan 0.000 0.483 47 S N -1.230 114.388 115.700 -0.136 0.000 2.654 47 S HA 0.381 4.853 4.470 0.003 0.000 0.283 47 S C -1.969 172.520 174.600 -0.184 0.000 1.180 47 S CA -1.388 56.742 58.200 -0.117 0.000 1.021 47 S CB 1.323 64.479 63.200 -0.073 0.000 1.018 47 S HN -0.082 nan 8.310 nan 0.000 0.532 48 P HA -0.090 nan 4.420 nan 0.000 0.219 48 P C 1.017 178.239 177.300 -0.129 0.000 1.146 48 P CA 1.114 64.162 63.100 -0.087 0.000 0.808 48 P CB -0.178 31.504 31.700 -0.030 0.000 0.779 49 N N -0.242 118.374 118.700 -0.140 0.000 2.258 49 N HA -0.187 4.555 4.740 0.003 0.000 0.187 49 N C 1.564 176.950 175.510 -0.207 0.000 1.012 49 N CA 1.738 54.739 53.050 -0.081 0.000 0.870 49 N CB -0.428 38.110 38.487 0.085 0.000 0.977 49 N HN 0.296 nan 8.380 nan 0.000 0.434 50 M N -0.330 118.879 119.600 -0.652 0.000 2.175 50 M HA 0.017 4.499 4.480 0.003 0.000 0.264 50 M C 2.414 178.571 176.300 -0.238 0.000 1.063 50 M CA 1.262 56.068 55.300 -0.823 0.000 1.119 50 M CB -1.034 30.787 32.600 -1.299 0.000 1.377 50 M HN 0.052 nan 8.290 nan 0.000 0.415 51 C N 0.259 119.474 119.300 -0.141 0.000 2.462 51 C HA -0.022 4.441 4.460 0.003 0.000 0.278 51 C C 2.637 177.584 174.990 -0.072 0.000 1.253 51 C CA 0.893 59.884 59.018 -0.044 0.000 1.713 51 C CB -1.317 26.409 27.740 -0.024 0.000 2.049 51 C HN 0.752 nan 8.230 nan 0.000 0.477 52 L N 1.458 122.649 121.223 -0.054 0.000 2.021 52 L HA -0.208 4.134 4.340 0.003 0.000 0.215 52 L C 2.557 179.431 176.870 0.007 0.000 1.074 52 L CA 2.674 57.499 54.840 -0.025 0.000 0.760 52 L CB -1.104 40.950 42.059 -0.007 0.000 0.889 52 L HN 0.523 nan 8.230 nan 0.000 0.433 53 Q N -0.696 119.136 119.800 0.054 0.000 2.084 53 Q HA -0.127 4.215 4.340 0.003 0.000 0.202 53 Q C 2.135 178.203 176.000 0.114 0.000 0.978 53 Q CA 2.130 58.005 55.803 0.119 0.000 0.844 53 Q CB -0.438 28.464 28.738 0.273 0.000 0.898 53 Q HN 0.570 nan 8.270 nan 0.000 0.426 54 A N 0.028 122.918 122.820 0.116 0.000 1.933 54 A HA -0.097 4.225 4.320 0.003 0.000 0.218 54 A C 2.099 179.705 177.584 0.037 0.000 1.175 54 A CA 1.351 53.492 52.037 0.172 0.000 0.628 54 A CB -0.651 18.427 19.000 0.131 0.000 0.814 54 A HN 0.453 nan 8.150 nan 0.000 0.444 55 L N -0.991 120.201 121.223 -0.052 0.000 2.044 55 L HA -0.123 4.220 4.340 0.003 0.000 0.205 55 L C 2.820 179.673 176.870 -0.028 0.000 1.075 55 L CA 1.667 56.466 54.840 -0.067 0.000 0.747 55 L CB -0.936 41.067 42.059 -0.094 0.000 0.903 55 L HN 0.334 nan 8.230 nan 0.000 0.435 56 T N -0.787 113.756 114.554 -0.018 0.000 2.665 56 T HA -0.301 4.051 4.350 0.003 0.000 0.268 56 T C 1.863 176.540 174.700 -0.038 0.000 1.035 56 T CA 1.524 63.613 62.100 -0.018 0.000 1.151 56 T CB -0.282 68.582 68.868 -0.007 0.000 0.862 56 T HN 0.344 nan 8.240 nan 0.000 0.438 57 Q N 0.135 119.904 119.800 -0.050 0.000 2.135 57 Q HA -0.032 4.310 4.340 0.003 0.000 0.204 57 Q C 2.378 178.276 176.000 -0.170 0.000 0.981 57 Q CA 1.074 56.765 55.803 -0.187 0.000 0.856 57 Q CB -0.351 28.261 28.738 -0.210 0.000 0.902 57 Q HN 0.496 nan 8.270 nan 0.000 0.425 58 L N 0.214 121.418 121.223 -0.033 0.000 2.027 58 L HA -0.189 4.153 4.340 0.003 0.000 0.206 58 L C 2.176 179.097 176.870 0.086 0.000 1.074 58 L CA 1.252 56.115 54.840 0.039 0.000 0.745 58 L CB -0.383 41.696 42.059 0.032 0.000 0.898 58 L HN 0.283 nan 8.230 nan 0.000 0.433 59 E N 0.048 120.274 120.200 0.044 0.000 2.058 59 E HA -0.240 4.112 4.350 0.003 0.000 0.194 59 E C 1.768 178.385 176.600 0.029 0.000 0.997 59 E CA 1.407 57.832 56.400 0.042 0.000 0.801 59 E CB -0.059 29.646 29.700 0.008 0.000 0.746 59 E HN 0.446 nan 8.360 nan 0.000 0.450 60 D N -0.003 120.392 120.400 -0.009 0.000 2.123 60 D HA -0.180 4.462 4.640 0.003 0.000 0.196 60 D C 1.723 178.016 176.300 -0.012 0.000 0.992 60 D CA 0.988 54.966 54.000 -0.037 0.000 0.833 60 D CB -0.364 40.387 40.800 -0.081 0.000 0.954 60 D HN 0.208 nan 8.370 nan 0.000 0.455 61 Y N 1.007 121.269 120.300 -0.063 0.000 2.181 61 Y HA -0.138 4.414 4.550 0.003 0.000 0.288 61 Y C 2.285 178.275 175.900 0.148 0.000 1.146 61 Y CA 1.209 59.350 58.100 0.068 0.000 1.164 61 Y CB -0.115 38.365 38.460 0.034 0.000 0.982 61 Y HN -0.079 nan 8.280 nan 0.000 0.515 62 I N -0.365 120.347 120.570 0.237 0.000 2.286 62 I HA -0.273 3.899 4.170 0.003 0.000 0.245 62 I C 2.443 178.599 176.117 0.065 0.000 1.104 62 I CA 1.209 62.628 61.300 0.199 0.000 1.397 62 I CB -0.393 37.732 38.000 0.208 0.000 1.072 62 I HN 0.093 nan 8.210 nan 0.000 0.417 63 K N 1.345 121.752 120.400 0.012 0.000 2.000 63 K HA -0.308 4.014 4.320 0.003 0.000 0.218 63 K C 2.241 178.777 176.600 -0.106 0.000 1.053 63 K CA 2.111 58.371 56.287 -0.044 0.000 0.946 63 K CB -0.131 32.336 32.500 -0.054 0.000 0.723 63 K HN 0.076 nan 8.250 nan 0.000 0.446 64 K N -0.785 119.499 120.400 -0.193 0.000 2.057 64 K HA -0.177 4.145 4.320 0.003 0.000 0.207 64 K C 1.498 177.811 176.600 -0.478 0.000 1.049 64 K CA 1.998 58.053 56.287 -0.388 0.000 0.931 64 K CB 0.009 32.173 32.500 -0.560 0.000 0.714 64 K HN 0.364 nan 8.250 nan 0.000 0.440 65 H N -1.926 116.999 119.070 -0.242 0.000 2.874 65 H HA 0.286 4.844 4.556 0.003 0.000 0.264 65 H C -0.162 175.140 175.328 -0.043 0.000 1.007 65 H CA 0.278 56.212 56.048 -0.191 0.000 1.207 65 H CB 1.557 31.091 29.762 -0.380 0.000 1.487 65 H HN 0.409 nan 8.280 nan 0.000 0.505 66 G N 0.378 109.230 108.800 0.086 0.000 3.055 66 G HA2 0.006 3.968 3.960 0.003 0.000 0.686 66 G HA3 0.006 3.968 3.960 0.003 0.000 0.686 66 G C 0.680 175.678 174.900 0.162 0.000 1.087 66 G CA -0.282 44.877 45.100 0.099 0.000 0.779 66 G HN 0.391 nan 8.290 nan 0.000 0.599 67 A N 1.458 124.366 122.820 0.146 0.000 2.015 67 A HA 0.240 4.562 4.320 0.003 0.000 0.219 67 A C 2.616 180.351 177.584 0.253 0.000 1.163 67 A CA 2.726 54.896 52.037 0.222 0.000 0.646 67 A CB -0.380 18.689 19.000 0.116 0.000 0.806 67 A HN 2.285 nan 8.150 nan 0.000 0.448 68 S N -0.228 115.575 115.700 0.172 0.000 2.503 68 S HA -0.004 4.468 4.470 0.003 0.000 0.217 68 S C 0.761 175.447 174.600 0.144 0.000 0.999 68 S CA 0.204 58.498 58.200 0.157 0.000 0.914 68 S CB -0.695 62.571 63.200 0.111 0.000 0.782 68 S HN 0.511 nan 8.310 nan 0.000 0.520 69 N N 3.925 122.712 118.700 0.146 0.000 2.301 69 N HA 0.069 4.811 4.740 0.003 0.000 0.267 69 N C -1.829 173.766 175.510 0.142 0.000 1.304 69 N CA -1.206 51.927 53.050 0.140 0.000 0.851 69 N CB 0.589 39.175 38.487 0.164 0.000 1.070 69 N HN 0.005 nan 8.380 nan 0.000 0.483 70 P HA -0.180 nan 4.420 nan 0.000 0.216 70 P C 1.418 178.780 177.300 0.104 0.000 1.150 70 P CA 0.665 63.827 63.100 0.104 0.000 0.843 70 P CB 0.140 31.883 31.700 0.072 0.000 0.787 71 L N -0.891 120.390 121.223 0.097 0.000 2.093 71 L HA -0.110 4.232 4.340 0.003 0.000 0.208 71 L C 1.973 178.880 176.870 0.061 0.000 1.085 71 L CA 2.154 57.037 54.840 0.071 0.000 0.755 71 L CB -1.651 40.454 42.059 0.077 0.000 0.904 71 L HN -0.041 nan 8.230 nan 0.000 0.435 72 T N -0.194 114.460 114.554 0.166 0.000 2.708 72 T HA -0.174 4.178 4.350 0.003 0.000 0.266 72 T C 1.967 176.704 174.700 0.060 0.000 1.037 72 T CA 1.850 64.070 62.100 0.200 0.000 1.146 72 T CB -0.378 68.697 68.868 0.345 0.000 0.865 72 T HN 0.304 nan 8.240 nan 0.000 0.435 73 L N 0.720 121.988 121.223 0.075 0.000 2.079 73 L HA -0.160 4.182 4.340 0.003 0.000 0.210 73 L C 2.859 179.704 176.870 -0.040 0.000 1.081 73 L CA 1.401 56.237 54.840 -0.006 0.000 0.752 73 L CB -0.636 41.473 42.059 0.083 0.000 0.896 73 L HN 0.288 nan 8.230 nan 0.000 0.433 74 Q N -0.259 119.576 119.800 0.058 0.000 2.167 74 Q HA -0.136 4.206 4.340 0.003 0.000 0.202 74 Q C 2.320 178.286 176.000 -0.057 0.000 0.970 74 Q CA 1.255 57.104 55.803 0.075 0.000 0.855 74 Q CB 0.022 28.818 28.738 0.097 0.000 0.911 74 Q HN 0.543 nan 8.270 nan 0.000 0.438 75 I N -0.100 120.391 120.570 -0.132 0.000 2.500 75 I HA -0.210 3.962 4.170 0.003 0.000 0.252 75 I C 1.909 177.915 176.117 -0.184 0.000 1.142 75 I CA 0.654 61.814 61.300 -0.233 0.000 1.451 75 I CB 0.035 37.780 38.000 -0.424 0.000 1.093 75 I HN 0.213 nan 8.210 nan 0.000 0.430 76 I N -0.265 120.218 120.570 -0.145 0.000 2.113 76 I HA -0.335 3.837 4.170 0.003 0.000 0.238 76 I C 2.776 178.873 176.117 -0.034 0.000 1.070 76 I CA 1.454 62.682 61.300 -0.120 0.000 1.332 76 I CB -0.400 37.464 38.000 -0.227 0.000 1.044 76 I HN 0.174 nan 8.210 nan 0.000 0.402 77 S N 0.189 115.851 115.700 -0.062 0.000 2.368 77 S HA -0.256 4.217 4.470 0.003 0.000 0.226 77 S C 2.065 176.673 174.600 0.013 0.000 1.044 77 S CA 2.588 60.775 58.200 -0.021 0.000 1.062 77 S CB -0.447 62.501 63.200 -0.420 0.000 0.931 77 S HN 0.456 nan 8.310 nan 0.000 0.440 78 T N 2.194 116.743 114.554 -0.009 0.000 2.674 78 T HA -0.054 4.298 4.350 0.003 0.000 0.265 78 T C 1.756 176.561 174.700 0.176 0.000 1.039 78 T CA 1.619 63.760 62.100 0.069 0.000 1.150 78 T CB -0.710 68.172 68.868 0.024 0.000 0.864 78 T HN 0.428 nan 8.240 nan 0.000 0.427 79 N N 1.129 119.849 118.700 0.034 0.000 2.120 79 N HA 0.036 4.778 4.740 0.003 0.000 0.188 79 N C 1.837 177.552 175.510 0.342 0.000 1.024 79 N CA 0.867 53.961 53.050 0.073 0.000 0.852 79 N CB -0.525 37.822 38.487 -0.233 0.000 1.003 79 N HN 0.377 nan 8.380 nan 0.000 0.424 80 I N 0.322 121.024 120.570 0.221 0.000 2.208 80 I HA -0.199 3.974 4.170 0.003 0.000 0.245 80 I C 2.368 178.644 176.117 0.266 0.000 1.097 80 I CA 1.238 62.688 61.300 0.249 0.000 1.363 80 I CB -0.819 37.329 38.000 0.247 0.000 1.051 80 I HN 0.179 nan 8.210 nan 0.000 0.413 81 G N 0.274 109.193 108.800 0.198 0.000 2.505 81 G HA2 -0.312 3.650 3.960 0.003 0.000 0.220 81 G HA3 -0.312 3.650 3.960 0.003 0.000 0.220 81 G C 1.561 176.385 174.900 -0.127 0.000 1.145 81 G CA 0.958 46.052 45.100 -0.010 0.000 0.761 81 G HN 0.345 nan 8.290 nan 0.000 0.571 82 Y N -0.477 119.811 120.300 -0.020 0.000 2.165 82 Y HA -0.064 4.488 4.550 0.003 0.000 0.286 82 Y C 2.600 178.385 175.900 -0.191 0.000 1.155 82 Y CA 1.181 59.192 58.100 -0.148 0.000 1.164 82 Y CB -0.276 38.168 38.460 -0.028 0.000 0.978 82 Y HN 0.205 nan 8.280 nan 0.000 0.513 83 F N -1.242 118.773 119.950 0.109 0.000 2.075 83 F HA -0.294 4.235 4.527 0.003 0.000 0.297 83 F C 2.565 178.312 175.800 -0.090 0.000 1.113 83 F CA 1.284 59.325 58.000 0.069 0.000 1.218 83 F CB -0.942 38.114 39.000 0.093 0.000 0.984 83 F HN 0.058 nan 8.300 nan 0.000 0.472 84 C N -0.207 119.061 119.300 -0.054 0.000 2.398 84 C HA -0.256 4.206 4.460 0.003 0.000 0.276 84 C C 2.567 177.353 174.990 -0.339 0.000 1.222 84 C CA 1.567 60.438 59.018 -0.245 0.000 1.746 84 C CB -1.535 25.890 27.740 -0.524 0.000 2.039 84 C HN 0.543 nan 8.230 nan 0.000 0.470 85 N N 0.851 119.226 118.700 -0.543 0.000 2.084 85 N HA -0.091 4.651 4.740 0.003 0.000 0.190 85 N C 1.758 177.158 175.510 -0.183 0.000 1.030 85 N CA 1.887 54.753 53.050 -0.306 0.000 0.849 85 N CB -0.321 37.956 38.487 -0.350 0.000 1.012 85 N HN 0.438 nan 8.380 nan 0.000 0.423 86 A N -0.180 122.502 122.820 -0.231 0.000 1.908 86 A HA -0.176 4.146 4.320 0.003 0.000 0.218 86 A C 2.022 179.569 177.584 -0.060 0.000 1.181 86 A CA 2.077 54.020 52.037 -0.158 0.000 0.627 86 A CB -0.960 17.959 19.000 -0.135 0.000 0.818 86 A HN 0.502 nan 8.150 nan 0.000 0.445 87 D N -1.266 119.110 120.400 -0.040 0.000 2.117 87 D HA -0.141 4.501 4.640 0.003 0.000 0.198 87 D C 2.162 178.477 176.300 0.026 0.000 0.982 87 D CA 1.192 55.197 54.000 0.009 0.000 0.828 87 D CB -0.082 40.733 40.800 0.024 0.000 0.967 87 D HN 0.416 nan 8.370 nan 0.000 0.464 88 R N 0.262 120.778 120.500 0.027 0.000 2.096 88 R HA -0.181 4.161 4.340 0.003 0.000 0.240 88 R C 1.896 178.228 176.300 0.053 0.000 1.139 88 R CA 1.467 57.597 56.100 0.050 0.000 0.952 88 R CB -0.183 30.166 30.300 0.082 0.000 0.854 88 R HN 0.191 nan 8.270 nan 0.000 0.436 89 N N 0.549 119.286 118.700 0.061 0.000 2.223 89 N HA -0.141 4.601 4.740 0.003 0.000 0.185 89 N C 1.822 177.431 175.510 0.164 0.000 1.016 89 N CA 1.116 54.252 53.050 0.143 0.000 0.863 89 N CB -0.065 38.475 38.487 0.088 0.000 0.983 89 N HN 0.281 nan 8.380 nan 0.000 0.429 90 L N 0.034 121.309 121.223 0.087 0.000 2.109 90 L HA -0.066 4.276 4.340 0.003 0.000 0.207 90 L C 2.225 179.134 176.870 0.065 0.000 1.086 90 L CA 0.467 55.357 54.840 0.083 0.000 0.760 90 L CB -0.205 41.889 42.059 0.057 0.000 0.910 90 L HN -0.065 nan 8.230 nan 0.000 0.437 91 V N 0.034 119.973 119.914 0.042 0.000 2.358 91 V HA -0.261 3.861 4.120 0.003 0.000 0.246 91 V C 2.302 178.379 176.094 -0.027 0.000 1.047 91 V CA 1.523 63.834 62.300 0.019 0.000 1.035 91 V CB -0.305 31.530 31.823 0.020 0.000 0.658 91 V HN 0.348 nan 8.190 nan 0.000 0.452 92 L N -0.865 120.313 121.223 -0.075 0.000 2.156 92 L HA -0.029 4.313 4.340 0.003 0.000 0.208 92 L C 0.959 177.554 176.870 -0.459 0.000 1.095 92 L CA 1.061 55.740 54.840 -0.269 0.000 0.770 92 L CB -0.329 41.523 42.059 -0.345 0.000 0.914 92 L HN 0.455 nan 8.230 nan 0.000 0.439 93 H N -0.500 118.588 119.070 0.029 0.000 2.348 93 H HA 0.295 4.853 4.556 0.003 0.000 0.232 93 H C -2.320 173.032 175.328 0.040 0.000 1.419 93 H CA -2.086 53.983 56.048 0.035 0.000 1.416 93 H CB 0.194 29.979 29.762 0.038 0.000 1.510 93 H HN 0.014 nan 8.280 nan 0.000 0.507 94 P HA 0.076 nan 4.420 nan 0.000 0.267 94 P C 1.216 178.574 177.300 0.097 0.000 1.205 94 P CA 0.995 64.146 63.100 0.085 0.000 0.765 94 P CB 0.849 32.584 31.700 0.058 0.000 0.828 95 G N 2.316 111.171 108.800 0.092 0.000 2.213 95 G HA2 -0.203 3.759 3.960 0.003 0.000 0.226 95 G HA3 -0.203 3.759 3.960 0.003 0.000 0.226 95 G C 0.198 175.157 174.900 0.098 0.000 0.992 95 G CA 0.087 45.241 45.100 0.089 0.000 0.632 95 G HN 0.693 nan 8.290 nan 0.000 0.511 96 I N 1.006 121.641 120.570 0.109 0.000 2.823 96 I HA 0.714 4.886 4.170 0.003 0.000 0.290 96 I C 0.945 177.119 176.117 0.096 0.000 1.091 96 I CA -0.149 61.217 61.300 0.110 0.000 1.365 96 I CB 1.141 39.203 38.000 0.104 0.000 1.427 96 I HN 0.397 nan 8.210 nan 0.000 0.583 97 S N 3.407 119.172 115.700 0.108 0.000 2.589 97 S HA 0.178 4.650 4.470 0.003 0.000 0.265 97 S C 0.940 175.544 174.600 0.006 0.000 1.342 97 S CA -0.546 57.674 58.200 0.033 0.000 1.005 97 S CB 1.515 64.692 63.200 -0.038 0.000 0.909 97 S HN 0.577 nan 8.310 nan 0.000 0.555 98 V N 1.041 120.928 119.914 -0.045 0.000 2.453 98 V HA -0.085 4.037 4.120 0.003 0.000 0.247 98 V C 1.955 178.016 176.094 -0.056 0.000 1.048 98 V CA 1.731 64.017 62.300 -0.023 0.000 1.049 98 V CB -1.433 30.384 31.823 -0.010 0.000 0.672 98 V HN 0.932 nan 8.190 nan 0.000 0.457 99 Y N 1.437 121.595 120.300 -0.237 0.000 2.181 99 Y HA -0.236 4.316 4.550 0.004 0.000 0.288 99 Y C 2.416 178.222 175.900 -0.156 0.000 1.146 99 Y CA 2.029 59.945 58.100 -0.305 0.000 1.164 99 Y CB -0.070 38.209 38.460 -0.301 0.000 0.982 99 Y HN 0.314 nan 8.280 nan 0.000 0.515 100 D N -0.111 120.398 120.400 0.181 0.000 2.149 100 D HA -0.121 4.521 4.640 0.003 0.000 0.201 100 D C 2.197 178.511 176.300 0.023 0.000 0.972 100 D CA 1.303 55.453 54.000 0.251 0.000 0.835 100 D CB -0.440 40.580 40.800 0.366 0.000 0.966 100 D HN 0.472 nan 8.370 nan 0.000 0.476 101 A N -0.056 122.752 122.820 -0.020 0.000 2.015 101 A HA -0.170 4.152 4.320 0.003 0.000 0.219 101 A C 1.992 179.476 177.584 -0.167 0.000 1.163 101 A CA 0.820 52.825 52.037 -0.052 0.000 0.646 101 A CB -0.653 18.345 19.000 -0.005 0.000 0.806 101 A HN 0.322 nan 8.150 nan 0.000 0.448 102 Y N -1.419 118.613 120.300 -0.447 0.000 2.448 102 Y HA -0.002 4.550 4.550 0.003 0.000 0.289 102 Y C 2.262 177.669 175.900 -0.822 0.000 1.114 102 Y CA 1.552 59.266 58.100 -0.643 0.000 1.235 102 Y CB 0.202 38.180 38.460 -0.803 0.000 1.045 102 Y HN 0.446 nan 8.280 nan 0.000 0.554 103 H N -2.397 116.262 119.070 -0.686 0.000 2.681 103 H HA 0.169 4.727 4.556 0.003 0.000 0.268 103 H C 0.179 175.017 175.328 -0.817 0.000 0.967 103 H CA 0.630 56.082 56.048 -0.993 0.000 1.233 103 H CB 0.316 29.036 29.762 -1.736 0.000 1.445 103 H HN 0.287 nan 8.280 nan 0.000 0.494 104 F N 0.548 120.478 119.950 -0.034 0.000 2.735 104 F HA 0.463 4.992 4.527 0.003 0.000 0.308 104 F C 1.127 176.888 175.800 -0.066 0.000 1.112 104 F CA -0.934 57.049 58.000 -0.028 0.000 1.235 104 F CB -0.160 38.849 39.000 0.014 0.000 1.027 104 F HN -0.093 nan 8.300 nan 0.000 0.528 105 A N 0.594 123.409 122.820 -0.008 0.000 2.586 105 A HA 0.026 4.348 4.320 0.003 0.000 0.231 105 A C 1.687 179.263 177.584 -0.013 0.000 1.055 105 A CA 0.090 52.106 52.037 -0.035 0.000 0.756 105 A CB 0.352 19.292 19.000 -0.100 0.000 0.988 105 A HN 0.347 nan 8.150 nan 0.000 0.509 106 K N 1.149 121.547 120.400 -0.003 0.000 2.167 106 K HA 0.150 4.472 4.320 0.003 0.000 0.203 106 K C 0.848 177.442 176.600 -0.010 0.000 1.052 106 K CA 1.246 57.535 56.287 0.003 0.000 0.956 106 K CB -0.049 32.462 32.500 0.018 0.000 0.735 106 K HN 0.833 nan 8.250 nan 0.000 0.451 107 A N 0.530 123.340 122.820 -0.017 0.000 2.320 107 A HA 0.622 4.944 4.320 0.003 0.000 0.287 107 A C -0.401 177.139 177.584 -0.073 0.000 1.181 107 A CA -0.359 51.658 52.037 -0.033 0.000 0.831 107 A CB 0.537 19.528 19.000 -0.015 0.000 1.102 107 A HN 0.315 nan 8.150 nan 0.000 0.513 108 A N 4.895 127.667 122.820 -0.081 0.000 2.409 108 A HA 0.552 4.874 4.320 0.003 0.000 0.267 108 A C -1.110 176.354 177.584 -0.200 0.000 1.127 108 A CA -1.273 50.687 52.037 -0.128 0.000 0.795 108 A CB -0.007 18.942 19.000 -0.086 0.000 1.061 108 A HN 0.651 nan 8.150 nan 0.000 0.502 109 P HA -0.167 nan 4.420 nan 0.000 0.222 109 P C 1.348 178.299 177.300 -0.582 0.000 1.147 109 P CA 1.785 64.484 63.100 -0.668 0.000 0.790 109 P CB 0.010 30.892 31.700 -1.363 0.000 0.780 110 S N -1.205 114.285 115.700 -0.349 0.000 2.481 110 S HA -0.052 4.420 4.470 0.003 0.000 0.231 110 S C 1.659 176.226 174.600 -0.056 0.000 0.996 110 S CA 0.514 58.649 58.200 -0.109 0.000 0.942 110 S CB -0.673 62.524 63.200 -0.006 0.000 0.768 110 S HN 0.046 nan 8.310 nan 0.000 0.520 111 Q N 0.227 119.983 119.800 -0.073 0.000 2.246 111 Q HA 0.297 4.639 4.340 0.003 0.000 0.202 111 Q C -0.703 175.276 176.000 -0.036 0.000 0.883 111 Q CA -0.246 55.528 55.803 -0.049 0.000 0.952 111 Q CB -0.415 28.288 28.738 -0.058 0.000 1.078 111 Q HN 0.771 nan 8.270 nan 0.000 0.493 112 Y N 1.734 121.951 120.300 -0.139 0.000 2.544 112 Y HA 0.015 4.567 4.550 0.003 0.000 0.330 112 Y C -0.349 175.497 175.900 -0.091 0.000 1.136 112 Y CA -0.090 57.939 58.100 -0.119 0.000 1.417 112 Y CB 0.480 38.862 38.460 -0.129 0.000 1.229 112 Y HN -0.078 nan 8.280 nan 0.000 0.532 113 D N 5.395 125.377 120.400 -0.696 0.000 2.460 113 D HA 0.069 4.711 4.640 0.003 0.000 0.232 113 D C 0.276 176.173 176.300 -0.672 0.000 1.079 113 D CA -0.381 53.318 54.000 -0.502 0.000 0.864 113 D CB 0.343 40.953 40.800 -0.317 0.000 1.048 113 D HN 0.627 nan 8.370 nan 0.000 0.523 114 Y N 4.356 124.374 120.300 -0.470 0.000 2.097 114 Y HA -0.238 4.314 4.550 0.004 0.000 0.282 114 Y C 1.932 177.735 175.900 -0.161 0.000 1.152 114 Y CA 1.525 59.496 58.100 -0.215 0.000 1.136 114 Y CB 0.201 38.604 38.460 -0.096 0.000 0.975 114 Y HN 0.359 nan 8.280 nan 0.000 0.498 115 R N -0.023 120.452 120.500 -0.042 0.000 2.117 115 R HA -0.168 4.174 4.340 0.003 0.000 0.243 115 R C 2.398 178.593 176.300 -0.174 0.000 1.143 115 R CA 1.708 57.772 56.100 -0.060 0.000 0.968 115 R CB -1.394 28.893 30.300 -0.021 0.000 0.863 115 R HN 0.560 nan 8.270 nan 0.000 0.444 116 S N -1.561 114.007 115.700 -0.220 0.000 2.511 116 S HA 0.151 4.624 4.470 0.003 0.000 0.214 116 S C 1.733 176.182 174.600 -0.250 0.000 0.997 116 S CA -0.124 57.953 58.200 -0.205 0.000 0.908 116 S CB 0.330 63.429 63.200 -0.168 0.000 0.803 116 S HN 0.156 nan 8.310 nan 0.000 0.504 117 M N 2.213 121.593 119.600 -0.367 0.000 2.379 117 M HA 0.233 4.716 4.480 0.003 0.000 0.265 117 M C 0.227 176.391 176.300 -0.227 0.000 1.095 117 M CA -0.206 54.897 55.300 -0.329 0.000 1.075 117 M CB 0.157 32.437 32.600 -0.534 0.000 1.443 117 M HN 0.397 nan 8.290 nan 0.000 0.519 118 N N 2.010 120.484 118.700 -0.375 0.000 2.454 118 N HA 0.091 4.833 4.740 0.003 0.000 0.260 118 N C -0.919 174.483 175.510 -0.181 0.000 1.218 118 N CA 0.587 53.411 53.050 -0.377 0.000 0.904 118 N CB 1.023 38.797 38.487 -1.189 0.000 1.065 118 N HN 0.232 nan 8.380 nan 0.000 0.462 119 M N 1.582 121.174 119.600 -0.015 0.000 2.528 119 M HA 0.195 4.677 4.480 0.003 0.000 0.318 119 M C 1.070 177.320 176.300 -0.082 0.000 1.195 119 M CA -0.887 54.399 55.300 -0.024 0.000 1.000 119 M CB 1.654 34.275 32.600 0.035 0.000 1.615 119 M HN 0.442 nan 8.290 nan 0.000 0.469 120 K N 0.412 120.761 120.400 -0.085 0.000 2.262 120 K HA 0.112 4.434 4.320 0.003 0.000 0.200 120 K C 0.114 176.697 176.600 -0.029 0.000 1.049 120 K CA 0.740 56.963 56.287 -0.106 0.000 0.979 120 K CB 0.178 32.632 32.500 -0.076 0.000 0.773 120 K HN 0.626 nan 8.250 nan 0.000 0.474 121 Q N 0.946 120.755 119.800 0.015 0.000 2.296 121 Q HA 0.323 4.665 4.340 0.003 0.000 0.257 121 Q C -0.191 175.858 176.000 0.081 0.000 0.942 121 Q CA -0.106 55.728 55.803 0.051 0.000 0.939 121 Q CB 1.324 30.087 28.738 0.041 0.000 1.198 121 Q HN 0.087 nan 8.270 nan 0.000 0.429 122 M N 0.420 120.079 119.600 0.100 0.000 2.368 122 M HA 0.145 4.628 4.480 0.003 0.000 0.311 122 M C 1.273 177.614 176.300 0.068 0.000 1.168 122 M CA -0.220 55.128 55.300 0.081 0.000 1.044 122 M CB 1.368 33.996 32.600 0.046 0.000 1.506 122 M HN 0.663 nan 8.290 nan 0.000 0.475 123 S N -0.599 115.130 115.700 0.049 0.000 2.439 123 S HA 0.194 4.666 4.470 0.003 0.000 0.224 123 S C 1.393 176.043 174.600 0.082 0.000 1.029 123 S CA 0.531 58.768 58.200 0.061 0.000 0.946 123 S CB -0.014 63.217 63.200 0.052 0.000 0.797 123 S HN 1.152 nan 8.310 nan 0.000 0.504 124 G N 1.374 110.223 108.800 0.082 0.000 2.195 124 G HA2 -0.257 3.705 3.960 0.003 0.000 0.246 124 G HA3 -0.257 3.705 3.960 0.003 0.000 0.246 124 G C 0.174 175.151 174.900 0.128 0.000 0.984 124 G CA 0.192 45.382 45.100 0.150 0.000 0.633 124 G HN 0.582 nan 8.290 nan 0.000 0.525 125 N N 0.016 118.765 118.700 0.081 0.000 2.366 125 N HA 0.366 5.108 4.740 0.003 0.000 0.277 125 N C 2.231 177.777 175.510 0.061 0.000 1.275 125 N CA 0.506 53.598 53.050 0.069 0.000 0.964 125 N CB 1.037 39.555 38.487 0.051 0.000 1.167 125 N HN 0.630 nan 8.380 nan 0.000 0.568 126 V N -1.618 118.322 119.914 0.043 0.000 3.078 126 V HA -0.093 4.029 4.120 0.003 0.000 0.265 126 V C 1.768 177.913 176.094 0.085 0.000 1.122 126 V CA 2.013 64.336 62.300 0.037 0.000 1.141 126 V CB -1.547 30.263 31.823 -0.022 0.000 0.735 126 V HN 0.765 nan 8.190 nan 0.000 0.498 127 T N -3.502 111.117 114.554 0.108 0.000 3.081 127 T HA -0.049 4.303 4.350 0.003 0.000 0.255 127 T C 1.664 176.463 174.700 0.166 0.000 1.113 127 T CA 1.168 63.422 62.100 0.256 0.000 1.082 127 T CB -0.502 68.459 68.868 0.155 0.000 0.939 127 T HN 0.505 nan 8.240 nan 0.000 0.506 128 T N 2.940 117.502 114.554 0.012 0.000 2.746 128 T HA -0.008 4.344 4.350 0.003 0.000 0.267 128 T C -0.623 173.932 174.700 -0.243 0.000 1.039 128 T CA 1.135 63.135 62.100 -0.167 0.000 1.142 128 T CB -1.320 67.337 68.868 -0.352 0.000 0.866 128 T HN 0.380 nan 8.240 nan 0.000 0.444 129 P HA 0.029 nan 4.420 nan 0.000 0.218 129 P C 1.388 178.635 177.300 -0.090 0.000 1.148 129 P CA 0.919 63.986 63.100 -0.056 0.000 0.822 129 P CB -0.182 31.530 31.700 0.020 0.000 0.784 130 I N -1.621 118.872 120.570 -0.129 0.000 2.406 130 I HA -0.140 4.032 4.170 0.003 0.000 0.249 130 I C 2.076 178.105 176.117 -0.148 0.000 1.122 130 I CA 1.017 62.192 61.300 -0.208 0.000 1.431 130 I CB -0.603 37.082 38.000 -0.526 0.000 1.087 130 I HN -0.186 nan 8.210 nan 0.000 0.424 131 V N 1.390 121.241 119.914 -0.106 0.000 2.407 131 V HA -0.266 3.856 4.120 0.003 0.000 0.248 131 V C 2.780 178.641 176.094 -0.389 0.000 1.055 131 V CA 1.909 64.085 62.300 -0.208 0.000 1.049 131 V CB -1.067 30.669 31.823 -0.147 0.000 0.662 131 V HN 0.474 nan 8.190 nan 0.000 0.455 132 A N -0.087 122.567 122.820 -0.277 0.000 1.972 132 A HA -0.181 4.141 4.320 0.003 0.000 0.219 132 A C 2.159 179.488 177.584 -0.424 0.000 1.169 132 A CA 1.989 53.848 52.037 -0.297 0.000 0.635 132 A CB -0.493 18.369 19.000 -0.229 0.000 0.810 132 A HN 0.473 nan 8.150 nan 0.000 0.446 133 L N -0.407 120.681 121.223 -0.225 0.000 2.093 133 L HA 0.027 4.369 4.340 0.003 0.000 0.208 133 L C 2.614 179.345 176.870 -0.232 0.000 1.085 133 L CA 1.968 56.748 54.840 -0.100 0.000 0.755 133 L CB -0.701 41.323 42.059 -0.059 0.000 0.904 133 L HN 0.316 nan 8.230 nan 0.000 0.435 134 A N -1.010 121.609 122.820 -0.335 0.000 1.908 134 A HA -0.279 4.043 4.320 0.003 0.000 0.218 134 A C 2.101 179.480 177.584 -0.343 0.000 1.181 134 A CA 2.032 53.809 52.037 -0.434 0.000 0.627 134 A CB -1.178 17.793 19.000 -0.050 0.000 0.818 134 A HN 0.732 nan 8.150 nan 0.000 0.445 135 H N -3.378 115.605 119.070 -0.145 0.000 2.421 135 H HA -0.140 4.418 4.556 0.004 0.000 0.298 135 H C 1.943 177.114 175.328 -0.262 0.000 1.087 135 H CA 1.546 57.447 56.048 -0.246 0.000 1.330 135 H CB -0.169 29.278 29.762 -0.524 0.000 1.388 135 H HN 0.729 nan 8.280 nan 0.000 0.526 136 Y N 1.405 121.671 120.300 -0.057 0.000 2.200 136 Y HA -0.163 4.389 4.550 0.003 0.000 0.290 136 Y C 2.002 177.839 175.900 -0.104 0.000 1.137 136 Y CA 1.083 59.263 58.100 0.133 0.000 1.163 136 Y CB -0.293 38.352 38.460 0.308 0.000 0.988 136 Y HN 0.046 nan 8.280 nan 0.000 0.518 137 L N -1.414 119.569 121.223 -0.400 0.000 2.046 137 L HA -0.207 4.135 4.340 0.003 0.000 0.208 137 L C 1.565 178.020 176.870 -0.692 0.000 1.077 137 L CA 1.203 55.543 54.840 -0.833 0.000 0.747 137 L CB -0.459 40.563 42.059 -1.728 0.000 0.896 137 L HN 0.412 nan 8.230 nan 0.000 0.432 138 W N -1.747 119.374 121.300 -0.299 0.000 2.555 138 W HA 0.344 5.006 4.660 0.003 0.000 0.324 138 W C 1.844 178.259 176.519 -0.173 0.000 0.973 138 W CA 0.308 57.420 57.345 -0.387 0.000 1.481 138 W CB -0.639 28.286 29.460 -0.892 0.000 1.064 138 W HN 0.024 nan 8.180 nan 0.000 0.543 139 G N 1.120 109.965 108.800 0.076 0.000 2.813 139 G HA2 -0.186 3.776 3.960 0.003 0.000 0.209 139 G HA3 -0.186 3.776 3.960 0.003 0.000 0.209 139 G C 0.872 175.812 174.900 0.066 0.000 1.150 139 G CA 0.563 45.757 45.100 0.157 0.000 0.785 139 G HN 0.150 nan 8.290 nan 0.000 0.535 140 N N -0.572 118.152 118.700 0.039 0.000 2.721 140 N HA -0.204 4.538 4.740 0.003 0.000 0.249 140 N C 1.392 176.929 175.510 0.043 0.000 1.072 140 N CA 1.679 54.751 53.050 0.036 0.000 0.710 140 N CB -1.388 37.132 38.487 0.055 0.000 0.993 140 N HN 1.179 nan 8.380 nan 0.000 0.547 141 G N -2.668 106.168 108.800 0.060 0.000 2.175 141 G HA2 -0.075 3.887 3.960 0.003 0.000 0.244 141 G HA3 -0.075 3.887 3.960 0.003 0.000 0.244 141 G C 0.338 175.300 174.900 0.102 0.000 0.982 141 G CA 0.742 45.915 45.100 0.122 0.000 0.641 141 G HN 1.465 nan 8.290 nan 0.000 0.527 142 A N 0.310 123.137 122.820 0.011 0.000 2.546 142 A HA 0.507 4.829 4.320 0.003 0.000 0.243 142 A C 0.584 178.159 177.584 -0.014 0.000 1.063 142 A CA 0.800 52.824 52.037 -0.022 0.000 0.757 142 A CB 0.133 19.090 19.000 -0.072 0.000 0.991 142 A HN 0.637 nan 8.150 nan 0.000 0.503 143 E N 1.169 121.395 120.200 0.043 0.000 2.502 143 E HA 0.081 4.433 4.350 0.003 0.000 0.261 143 E C 0.265 176.876 176.600 0.019 0.000 0.974 143 E CA 0.384 56.837 56.400 0.088 0.000 0.936 143 E CB 0.394 30.133 29.700 0.065 0.000 0.926 143 E HN 0.568 nan 8.360 nan 0.000 0.459 144 R N 1.445 122.004 120.500 0.099 0.000 2.923 144 R HA 0.559 4.901 4.340 0.003 0.000 0.252 144 R C -0.558 175.817 176.300 0.126 0.000 1.130 144 R CA -0.800 55.326 56.100 0.043 0.000 1.043 144 R CB 1.605 31.919 30.300 0.023 0.000 1.205 144 R HN 0.644 nan 8.270 nan 0.000 0.495 145 S N -1.385 114.384 115.700 0.115 0.000 2.579 145 S HA 0.619 5.091 4.470 0.003 0.000 0.272 145 S C -1.187 173.510 174.600 0.162 0.000 1.141 145 S CA -0.793 57.494 58.200 0.146 0.000 0.843 145 S CB 1.974 65.234 63.200 0.101 0.000 1.122 145 S HN 0.345 nan 8.310 nan 0.000 0.468 146 V N 1.774 121.803 119.914 0.191 0.000 2.841 146 V HA 0.535 4.658 4.120 0.003 0.000 0.310 146 V C -1.030 175.158 176.094 0.158 0.000 1.090 146 V CA -0.865 61.547 62.300 0.187 0.000 0.930 146 V CB 1.940 33.932 31.823 0.283 0.000 1.014 146 V HN 1.071 nan 8.190 nan 0.000 0.425 147 N N 4.618 123.394 118.700 0.127 0.000 2.470 147 N HA 0.114 4.856 4.740 0.003 0.000 0.268 147 N C 1.214 176.792 175.510 0.113 0.000 1.136 147 N CA 0.208 53.322 53.050 0.108 0.000 0.961 147 N CB 1.313 39.852 38.487 0.087 0.000 1.067 147 N HN 0.887 nan 8.380 nan 0.000 0.468 148 I N 3.689 124.321 120.570 0.104 0.000 2.290 148 I HA -0.350 3.822 4.170 0.003 0.000 0.253 148 I C 1.715 177.886 176.117 0.090 0.000 1.112 148 I CA 1.587 62.943 61.300 0.093 0.000 1.377 148 I CB 0.071 38.118 38.000 0.078 0.000 1.060 148 I HN 0.678 nan 8.210 nan 0.000 0.428 149 A N -0.185 122.688 122.820 0.088 0.000 2.239 149 A HA -0.071 4.251 4.320 0.003 0.000 0.209 149 A C 1.522 179.164 177.584 0.096 0.000 1.171 149 A CA 0.999 53.089 52.037 0.088 0.000 0.768 149 A CB -0.458 18.592 19.000 0.083 0.000 0.790 149 A HN 0.510 nan 8.150 nan 0.000 0.478 150 N N -0.379 118.384 118.700 0.106 0.000 2.205 150 N HA 0.126 4.868 4.740 0.003 0.000 0.201 150 N C 1.065 176.655 175.510 0.134 0.000 1.128 150 N CA 0.537 53.656 53.050 0.115 0.000 0.867 150 N CB 0.308 38.864 38.487 0.115 0.000 0.996 150 N HN 0.768 nan 8.380 nan 0.000 0.503 151 I N -3.838 116.813 120.570 0.134 0.000 3.928 151 I HA 0.420 4.592 4.170 0.003 0.000 0.335 151 I C 0.781 176.982 176.117 0.140 0.000 1.325 151 I CA -0.200 61.184 61.300 0.140 0.000 1.107 151 I CB -0.056 38.008 38.000 0.107 0.000 1.014 151 I HN -0.086 nan 8.210 nan 0.000 0.400 152 G N 2.780 111.669 108.800 0.149 0.000 2.295 152 G HA2 -0.249 3.713 3.960 0.003 0.000 0.287 152 G HA3 -0.249 3.713 3.960 0.003 0.000 0.287 152 G C 0.037 175.097 174.900 0.266 0.000 1.055 152 G CA 0.059 45.268 45.100 0.181 0.000 0.922 152 G HN 0.467 nan 8.290 nan 0.000 0.503 153 L N -0.499 120.861 121.223 0.228 0.000 2.499 153 L HA 0.211 4.553 4.340 0.003 0.000 0.273 153 L C 0.859 177.834 176.870 0.176 0.000 1.195 153 L CA 0.705 55.709 54.840 0.273 0.000 0.882 153 L CB 0.480 42.617 42.059 0.131 0.000 1.133 153 L HN 0.202 nan 8.230 nan 0.000 0.483 154 K N 5.104 125.554 120.400 0.084 0.000 2.483 154 K HA 0.492 4.814 4.320 0.003 0.000 0.256 154 K C -1.100 175.461 176.600 -0.065 0.000 0.961 154 K CA -0.684 55.519 56.287 -0.141 0.000 0.873 154 K CB 1.950 34.161 32.500 -0.482 0.000 1.107 154 K HN 0.327 nan 8.250 nan 0.000 0.432 155 I N 2.485 123.065 120.570 0.016 0.000 2.336 155 I HA 0.173 4.345 4.170 0.003 0.000 0.292 155 I C 0.065 176.213 176.117 0.052 0.000 0.991 155 I CA -0.516 60.820 61.300 0.060 0.000 1.227 155 I CB 1.305 39.344 38.000 0.065 0.000 1.366 155 I HN 0.460 nan 8.210 nan 0.000 0.466 156 S N 8.731 124.463 115.700 0.052 0.000 2.420 156 S HA 0.314 4.787 4.470 0.003 0.000 0.313 156 S C -1.683 172.893 174.600 -0.040 0.000 1.079 156 S CA -1.060 57.168 58.200 0.046 0.000 1.104 156 S CB 1.358 64.584 63.200 0.043 0.000 0.969 156 S HN 0.425 nan 8.310 nan 0.000 0.471 157 P HA -0.080 nan 4.420 nan 0.000 0.218 157 P C 1.414 178.514 177.300 -0.334 0.000 1.148 157 P CA 0.996 63.934 63.100 -0.270 0.000 0.822 157 P CB 0.037 31.599 31.700 -0.230 0.000 0.784 158 M N -0.994 118.478 119.600 -0.214 0.000 2.358 158 M HA -0.118 4.364 4.480 0.003 0.000 0.264 158 M C 1.539 177.747 176.300 -0.155 0.000 1.064 158 M CA 1.496 56.673 55.300 -0.205 0.000 1.093 158 M CB -1.014 31.542 32.600 -0.073 0.000 1.401 158 M HN 0.026 nan 8.290 nan 0.000 0.440 159 K N -0.004 120.321 120.400 -0.124 0.000 2.426 159 K HA 0.207 4.529 4.320 0.003 0.000 0.193 159 K C 0.260 176.779 176.600 -0.135 0.000 1.028 159 K CA 0.190 56.428 56.287 -0.081 0.000 1.047 159 K CB 0.346 32.846 32.500 0.002 0.000 0.821 159 K HN 0.286 nan 8.250 nan 0.000 0.513 160 I N 2.208 122.614 120.570 -0.274 0.000 2.297 160 I HA 0.005 4.177 4.170 0.003 0.000 0.291 160 I C 0.871 176.827 176.117 -0.269 0.000 1.033 160 I CA -0.542 60.540 61.300 -0.363 0.000 1.253 160 I CB 1.094 38.681 38.000 -0.688 0.000 1.396 160 I HN 0.019 nan 8.210 nan 0.000 0.476 161 N N 4.218 122.816 118.700 -0.170 0.000 2.036 161 N HA -0.298 4.444 4.740 0.003 0.000 0.199 161 N C 1.617 177.027 175.510 -0.165 0.000 1.036 161 N CA 1.681 54.648 53.050 -0.138 0.000 0.870 161 N CB -0.188 38.248 38.487 -0.085 0.000 1.055 161 N HN 0.656 nan 8.380 nan 0.000 0.436 162 Q N 0.267 119.967 119.800 -0.165 0.000 2.135 162 Q HA -0.091 4.252 4.340 0.003 0.000 0.204 162 Q C 2.057 177.929 176.000 -0.214 0.000 0.981 162 Q CA 1.145 56.853 55.803 -0.159 0.000 0.856 162 Q CB -0.017 28.647 28.738 -0.123 0.000 0.902 162 Q HN 0.439 nan 8.270 nan 0.000 0.425 163 I N 0.104 120.498 120.570 -0.294 0.000 2.333 163 I HA -0.199 3.973 4.170 0.003 0.000 0.246 163 I C 2.523 178.408 176.117 -0.386 0.000 1.106 163 I CA 0.835 61.910 61.300 -0.374 0.000 1.411 163 I CB -0.309 37.376 38.000 -0.525 0.000 1.082 163 I HN 0.158 nan 8.210 nan 0.000 0.420 164 K N 1.177 121.372 120.400 -0.342 0.000 2.074 164 K HA -0.259 4.063 4.320 0.003 0.000 0.209 164 K C 1.638 178.090 176.600 -0.246 0.000 1.048 164 K CA 2.102 58.212 56.287 -0.295 0.000 0.926 164 K CB -0.045 32.326 32.500 -0.216 0.000 0.713 164 K HN 0.210 nan 8.250 nan 0.000 0.444 165 D N 0.602 120.875 120.400 -0.212 0.000 2.084 165 D HA -0.144 4.498 4.640 0.003 0.000 0.194 165 D C 1.957 178.131 176.300 -0.211 0.000 0.990 165 D CA 1.336 55.228 54.000 -0.179 0.000 0.826 165 D CB -0.200 40.509 40.800 -0.151 0.000 0.971 165 D HN 0.292 nan 8.370 nan 0.000 0.453 166 I N 0.700 121.119 120.570 -0.252 0.000 2.208 166 I HA -0.239 3.933 4.170 0.003 0.000 0.245 166 I C 2.406 178.348 176.117 -0.292 0.000 1.097 166 I CA 0.798 61.911 61.300 -0.313 0.000 1.363 166 I CB -0.209 37.585 38.000 -0.344 0.000 1.051 166 I HN -0.032 nan 8.210 nan 0.000 0.413 167 I N 0.487 120.875 120.570 -0.302 0.000 2.226 167 I HA -0.261 3.911 4.170 0.003 0.000 0.245 167 I C 2.427 178.435 176.117 -0.182 0.000 1.100 167 I CA 1.252 62.380 61.300 -0.285 0.000 1.374 167 I CB -0.403 37.300 38.000 -0.494 0.000 1.057 167 I HN 0.155 nan 8.210 nan 0.000 0.413 168 K N 0.741 121.037 120.400 -0.174 0.000 2.211 168 K HA -0.073 4.249 4.320 0.003 0.000 0.203 168 K C 2.232 178.772 176.600 -0.101 0.000 1.050 168 K CA 1.560 57.777 56.287 -0.116 0.000 0.945 168 K CB -0.462 31.971 32.500 -0.110 0.000 0.732 168 K HN 0.437 nan 8.250 nan 0.000 0.451 169 S N -0.174 115.448 115.700 -0.130 0.000 2.442 169 S HA -0.052 4.420 4.470 0.003 0.000 0.236 169 S C 1.544 176.090 174.600 -0.091 0.000 1.007 169 S CA 1.173 59.302 58.200 -0.118 0.000 0.965 169 S CB -0.329 62.773 63.200 -0.163 0.000 0.773 169 S HN 0.425 nan 8.310 nan 0.000 0.504 170 G N 0.539 109.289 108.800 -0.083 0.000 2.141 170 G HA2 -0.238 3.724 3.960 0.003 0.000 0.242 170 G HA3 -0.238 3.724 3.960 0.003 0.000 0.242 170 G C 0.188 175.072 174.900 -0.028 0.000 0.982 170 G CA 0.133 45.209 45.100 -0.039 0.000 0.662 170 G HN 1.535 nan 8.290 nan 0.000 0.527 171 V N -2.131 117.735 119.914 -0.080 0.000 3.319 171 V HA 0.816 4.938 4.120 0.003 0.000 0.303 171 V C 0.649 176.810 176.094 0.113 0.000 1.094 171 V CA -0.574 61.701 62.300 -0.041 0.000 1.106 171 V CB 1.855 33.507 31.823 -0.285 0.000 1.099 171 V HN 0.754 nan 8.190 nan 0.000 0.476 172 V N 2.354 122.440 119.914 0.287 0.000 2.711 172 V HA 0.903 5.025 4.120 0.003 0.000 0.304 172 V C 0.440 176.729 176.094 0.324 0.000 1.097 172 V CA 0.627 63.103 62.300 0.292 0.000 0.906 172 V CB 0.859 32.774 31.823 0.153 0.000 1.015 172 V HN 1.796 nan 8.190 nan 0.000 0.427 173 G N 3.951 112.871 108.800 0.201 0.000 2.270 173 G HA2 0.177 4.139 3.960 0.003 0.000 0.268 173 G HA3 0.177 4.139 3.960 0.003 0.000 0.268 173 G C -0.597 173.997 174.900 -0.511 0.000 1.312 173 G CA -0.129 44.855 45.100 -0.193 0.000 1.050 173 G HN 0.704 nan 8.290 nan 0.000 0.474 174 T N 0.868 114.916 114.554 -0.843 0.000 2.771 174 T HA 0.689 5.041 4.350 0.003 0.000 0.281 174 T C -1.123 173.014 174.700 -0.938 0.000 0.982 174 T CA 0.032 61.761 62.100 -0.617 0.000 0.978 174 T CB 0.952 69.644 68.868 -0.294 0.000 0.930 174 T HN 0.532 nan 8.240 nan 0.000 0.447 175 F N 3.285 123.266 119.950 0.052 0.000 2.539 175 F HA 0.470 4.999 4.527 0.003 0.000 0.318 175 F C -2.492 173.346 175.800 0.063 0.000 1.135 175 F CA -2.805 55.221 58.000 0.045 0.000 0.915 175 F CB 1.720 40.738 39.000 0.029 0.000 1.176 175 F HN 0.299 nan 8.300 nan 0.000 0.440 176 P HA 0.337 nan 4.420 nan 0.000 0.275 176 P C -0.940 176.459 177.300 0.164 0.000 1.228 176 P CA -0.346 62.846 63.100 0.153 0.000 0.786 176 P CB 1.529 33.291 31.700 0.104 0.000 0.927 177 V N 1.984 122.004 119.914 0.176 0.000 2.588 177 V HA 0.557 4.679 4.120 0.003 0.000 0.304 177 V C -0.211 175.965 176.094 0.136 0.000 1.042 177 V CA -0.274 62.114 62.300 0.147 0.000 0.877 177 V CB 1.918 33.857 31.823 0.194 0.000 0.996 177 V HN 0.589 nan 8.190 nan 0.000 0.425 178 S N 2.804 118.558 115.700 0.090 0.000 2.673 178 S HA 0.678 5.150 4.470 0.003 0.000 0.256 178 S C -0.753 173.892 174.600 0.076 0.000 1.141 178 S CA -0.217 58.041 58.200 0.096 0.000 1.109 178 S CB 1.162 64.415 63.200 0.088 0.000 1.101 178 S HN 1.018 nan 8.310 nan 0.000 0.471 179 T N 2.930 117.540 114.554 0.094 0.000 2.821 179 T HA 0.616 4.968 4.350 0.003 0.000 0.306 179 T C -1.795 172.997 174.700 0.154 0.000 1.313 179 T CA -0.751 61.397 62.100 0.080 0.000 1.012 179 T CB 1.314 70.191 68.868 0.015 0.000 1.298 179 T HN 0.732 nan 8.240 nan 0.000 0.502 180 K N 1.932 122.381 120.400 0.082 0.000 2.156 180 K HA 0.832 5.154 4.320 0.003 0.000 0.250 180 K C -1.022 175.674 176.600 0.159 0.000 0.955 180 K CA -0.836 55.459 56.287 0.013 0.000 0.855 180 K CB 1.424 33.654 32.500 -0.450 0.000 1.101 180 K HN 0.589 nan 8.250 nan 0.000 0.434 181 F N -2.288 117.593 119.950 -0.114 0.000 2.631 181 F HA 0.422 4.951 4.527 0.004 0.000 0.308 181 F C -1.016 174.774 175.800 -0.017 0.000 1.097 181 F CA -1.163 56.798 58.000 -0.065 0.000 0.952 181 F CB 1.713 40.692 39.000 -0.036 0.000 1.307 181 F HN 0.366 nan 8.300 nan 0.000 0.450 182 T N 1.698 116.282 114.554 0.051 0.000 2.889 182 T HA 0.214 4.566 4.350 0.003 0.000 0.291 182 T C -1.226 173.553 174.700 0.132 0.000 0.995 182 T CA -0.100 62.004 62.100 0.006 0.000 1.092 182 T CB 0.202 69.078 68.868 0.014 0.000 0.954 182 T HN 0.709 nan 8.240 nan 0.000 0.506 183 H N 1.127 120.165 119.070 -0.053 0.000 2.924 183 H HA 0.495 5.053 4.556 0.003 0.000 0.333 183 H C -1.111 174.214 175.328 -0.005 0.000 0.979 183 H CA -0.726 55.343 56.048 0.035 0.000 1.326 183 H CB 1.072 30.840 29.762 0.011 0.000 1.600 183 H HN 0.723 nan 8.280 nan 0.000 0.520 184 A N 4.558 127.179 122.820 -0.331 0.000 2.807 184 A HA 0.129 4.451 4.320 0.003 0.000 0.307 184 A C 1.645 178.985 177.584 -0.406 0.000 1.532 184 A CA 0.099 51.970 52.037 -0.276 0.000 1.215 184 A CB -0.617 18.285 19.000 -0.164 0.000 1.127 184 A HN 0.883 nan 8.150 nan 0.000 0.543 185 T N 0.058 114.387 114.554 -0.374 0.000 2.685 185 T HA -0.204 4.148 4.350 0.003 0.000 0.268 185 T C 1.894 176.220 174.700 -0.623 0.000 1.034 185 T CA 1.899 63.704 62.100 -0.491 0.000 1.149 185 T CB -0.713 67.965 68.868 -0.316 0.000 0.860 185 T HN 0.742 nan 8.240 nan 0.000 0.449 186 G N 1.268 109.848 108.800 -0.368 0.000 2.501 186 G HA2 -0.175 3.787 3.960 0.003 0.000 0.220 186 G HA3 -0.175 3.787 3.960 0.003 0.000 0.220 186 G C 1.227 175.989 174.900 -0.229 0.000 1.114 186 G CA 0.885 45.821 45.100 -0.272 0.000 0.757 186 G HN 0.480 nan 8.290 nan 0.000 0.559 187 D N -0.920 119.350 120.400 -0.217 0.000 2.264 187 D HA -0.042 4.600 4.640 0.003 0.000 0.208 187 D C 1.685 178.000 176.300 0.025 0.000 0.966 187 D CA 1.061 55.024 54.000 -0.061 0.000 0.864 187 D CB -0.004 40.808 40.800 0.019 0.000 0.933 187 D HN 0.739 nan 8.370 nan 0.000 0.499 188 Y N -3.280 116.996 120.300 -0.040 0.000 2.515 188 Y HA 0.353 4.905 4.550 0.004 0.000 0.267 188 Y C -0.083 175.820 175.900 0.005 0.000 1.058 188 Y CA -0.797 57.298 58.100 -0.008 0.000 1.231 188 Y CB 0.157 38.622 38.460 0.009 0.000 1.350 188 Y HN -0.292 nan 8.280 nan 0.000 0.554 189 N N 1.567 119.962 118.700 -0.509 0.000 2.531 189 N HA 0.167 4.910 4.740 0.003 0.000 0.268 189 N C 0.152 175.543 175.510 -0.198 0.000 1.023 189 N CA -0.142 52.730 53.050 -0.296 0.000 0.896 189 N CB 2.245 40.468 38.487 -0.440 0.000 1.233 189 N HN 0.219 nan 8.380 nan 0.000 0.512 190 V N 5.259 125.122 119.914 -0.085 0.000 2.719 190 V HA -0.061 4.061 4.120 0.003 0.000 0.252 190 V C 1.786 177.865 176.094 -0.026 0.000 1.065 190 V CA 1.013 63.277 62.300 -0.060 0.000 1.086 190 V CB -0.310 31.494 31.823 -0.032 0.000 0.700 190 V HN 0.564 nan 8.190 nan 0.000 0.467 191 I N 0.480 121.055 120.570 0.008 0.000 2.094 191 I HA -0.156 4.016 4.170 0.003 0.000 0.234 191 I C 2.582 178.788 176.117 0.149 0.000 1.063 191 I CA 2.324 63.678 61.300 0.091 0.000 1.328 191 I CB -1.964 36.103 38.000 0.112 0.000 1.058 191 I HN 0.276 nan 8.210 nan 0.000 0.400 192 T N 1.094 115.680 114.554 0.054 0.000 2.737 192 T HA -0.140 4.212 4.350 0.003 0.000 0.269 192 T C 1.893 176.404 174.700 -0.316 0.000 1.040 192 T CA 1.504 63.516 62.100 -0.147 0.000 1.142 192 T CB -0.819 67.960 68.868 -0.148 0.000 0.861 192 T HN 0.577 nan 8.240 nan 0.000 0.456 193 G N 0.977 109.652 108.800 -0.208 0.000 2.432 193 G HA2 -0.025 3.937 3.960 0.003 0.000 0.219 193 G HA3 -0.025 3.937 3.960 0.003 0.000 0.219 193 G C 1.806 176.634 174.900 -0.121 0.000 1.135 193 G CA 0.831 45.807 45.100 -0.206 0.000 0.767 193 G HN 0.592 nan 8.290 nan 0.000 0.550 194 A N 0.435 123.240 122.820 -0.025 0.000 1.940 194 A HA 0.000 4.323 4.320 0.003 0.000 0.219 194 A C 2.160 179.826 177.584 0.136 0.000 1.176 194 A CA 1.871 53.933 52.037 0.042 0.000 0.631 194 A CB -0.508 18.544 19.000 0.086 0.000 0.814 194 A HN 0.829 nan 8.150 nan 0.000 0.446 195 Y N -4.220 116.137 120.300 0.095 0.000 2.535 195 Y HA 0.510 5.062 4.550 0.004 0.000 0.264 195 Y C 1.581 177.588 175.900 0.178 0.000 1.087 195 Y CA -0.071 58.187 58.100 0.263 0.000 1.285 195 Y CB 0.083 38.767 38.460 0.374 0.000 1.200 195 Y HN 0.031 nan 8.280 nan 0.000 0.514 196 L N 0.153 121.090 121.223 -0.477 0.000 2.362 196 L HA 0.398 4.740 4.340 0.003 0.000 0.204 196 L C 1.804 178.485 176.870 -0.316 0.000 1.060 196 L CA 0.740 55.319 54.840 -0.434 0.000 0.827 196 L CB -0.300 41.378 42.059 -0.635 0.000 1.027 196 L HN 0.589 nan 8.230 nan 0.000 0.474 197 G N 1.074 109.708 108.800 -0.277 0.000 2.591 197 G HA2 -0.305 3.657 3.960 0.003 0.000 0.298 197 G HA3 -0.305 3.657 3.960 0.003 0.000 0.298 197 G C 0.049 174.810 174.900 -0.232 0.000 1.195 197 G CA -0.001 44.971 45.100 -0.214 0.000 0.989 197 G HN 0.339 nan 8.290 nan 0.000 0.551 198 N N 2.009 120.599 118.700 -0.184 0.000 2.422 198 N HA 0.532 5.274 4.740 0.003 0.000 0.264 198 N C 0.507 175.906 175.510 -0.186 0.000 1.063 198 N CA 0.487 53.447 53.050 -0.150 0.000 0.959 198 N CB 0.966 39.398 38.487 -0.091 0.000 1.087 198 N HN 0.828 nan 8.380 nan 0.000 0.483 199 I N -1.784 118.668 120.570 -0.197 0.000 2.910 199 I HA 0.605 4.777 4.170 0.003 0.000 0.310 199 I C -0.410 175.685 176.117 -0.036 0.000 1.043 199 I CA -0.720 60.421 61.300 -0.266 0.000 1.053 199 I CB 2.128 39.838 38.000 -0.483 0.000 1.242 199 I HN 0.065 nan 8.210 nan 0.000 0.452 200 T N 4.709 119.340 114.554 0.128 0.000 2.779 200 T HA 0.651 5.003 4.350 0.003 0.000 0.280 200 T C -0.299 174.385 174.700 -0.027 0.000 0.987 200 T CA -0.444 61.663 62.100 0.013 0.000 0.966 200 T CB 1.379 70.303 68.868 0.093 0.000 0.933 200 T HN 0.382 nan 8.240 nan 0.000 0.442 201 L N 2.377 123.373 121.223 -0.380 0.000 2.342 201 L HA 0.697 5.040 4.340 0.003 0.000 0.271 201 L C -0.191 176.535 176.870 -0.240 0.000 1.008 201 L CA -1.261 53.350 54.840 -0.381 0.000 0.818 201 L CB 2.102 43.700 42.059 -0.769 0.000 1.296 201 L HN 0.408 nan 8.230 nan 0.000 0.427 202 K N 0.779 121.221 120.400 0.070 0.000 2.164 202 K HA 0.603 4.926 4.320 0.003 0.000 0.258 202 K C -0.879 175.874 176.600 0.255 0.000 0.951 202 K CA -0.214 56.201 56.287 0.212 0.000 0.844 202 K CB 1.950 34.617 32.500 0.278 0.000 1.099 202 K HN 0.525 nan 8.250 nan 0.000 0.435 203 T N 2.786 117.531 114.554 0.319 0.000 2.916 203 T HA 0.492 4.844 4.350 0.003 0.000 0.298 203 T C -1.752 173.090 174.700 0.237 0.000 1.031 203 T CA -0.653 61.623 62.100 0.293 0.000 0.993 203 T CB 0.732 69.810 68.868 0.349 0.000 1.045 203 T HN 0.692 nan 8.240 nan 0.000 0.454 204 E N 2.098 122.427 120.200 0.215 0.000 2.275 204 E HA 0.686 5.038 4.350 0.003 0.000 0.270 204 E C 0.007 176.711 176.600 0.173 0.000 0.882 204 E CA -1.096 55.414 56.400 0.185 0.000 0.758 204 E CB 2.170 31.940 29.700 0.117 0.000 1.195 204 E HN 0.872 nan 8.360 nan 0.000 0.419 205 G N 1.172 110.095 108.800 0.205 0.000 2.512 205 G HA2 0.385 4.347 3.960 0.003 0.000 0.186 205 G HA3 0.385 4.347 3.960 0.003 0.000 0.186 205 G C -1.172 173.797 174.900 0.115 0.000 1.189 205 G CA -0.473 44.655 45.100 0.047 0.000 0.994 205 G HN 0.336 nan 8.290 nan 0.000 0.506 206 T N 0.704 115.263 114.554 0.008 0.000 2.879 206 T HA 0.553 4.906 4.350 0.003 0.000 0.290 206 T C -1.383 173.451 174.700 0.224 0.000 0.993 206 T CA -0.205 61.954 62.100 0.098 0.000 0.975 206 T CB 1.754 70.629 68.868 0.011 0.000 0.981 206 T HN 0.638 nan 8.240 nan 0.000 0.439 207 L N 3.636 125.058 121.223 0.332 0.000 2.287 207 L HA 0.642 4.984 4.340 0.003 0.000 0.287 207 L C -0.331 176.727 176.870 0.314 0.000 1.022 207 L CA 0.147 55.216 54.840 0.383 0.000 0.814 207 L CB 1.307 43.557 42.059 0.319 0.000 1.217 207 L HN 0.580 nan 8.230 nan 0.000 0.420 208 T N 6.830 121.550 114.554 0.277 0.000 2.758 208 T HA 0.603 4.955 4.350 0.003 0.000 0.285 208 T C -0.164 174.702 174.700 0.277 0.000 0.981 208 T CA -0.097 62.128 62.100 0.208 0.000 0.965 208 T CB 0.415 69.352 68.868 0.116 0.000 0.927 208 T HN 0.416 nan 8.240 nan 0.000 0.448 209 I N 2.237 122.979 120.570 0.287 0.000 2.433 209 I HA 0.422 4.594 4.170 0.003 0.000 0.292 209 I C 0.406 176.638 176.117 0.192 0.000 1.001 209 I CA -0.784 60.684 61.300 0.280 0.000 1.119 209 I CB 1.973 40.147 38.000 0.289 0.000 1.289 209 I HN 0.492 nan 8.210 nan 0.000 0.438 210 S N 2.944 118.737 115.700 0.154 0.000 2.713 210 S HA 0.430 4.902 4.470 0.003 0.000 0.283 210 S C 1.205 175.861 174.600 0.094 0.000 1.161 210 S CA -0.328 57.933 58.200 0.101 0.000 0.999 210 S CB 1.783 65.026 63.200 0.071 0.000 1.039 210 S HN 0.782 nan 8.310 nan 0.000 0.548 211 A N 1.612 124.473 122.820 0.069 0.000 2.024 211 A HA -0.138 4.185 4.320 0.003 0.000 0.220 211 A C 1.422 179.039 177.584 0.054 0.000 1.164 211 A CA 1.473 53.545 52.037 0.059 0.000 0.643 211 A CB -0.599 18.427 19.000 0.043 0.000 0.806 211 A HN 0.790 nan 8.150 nan 0.000 0.451 212 N N -1.473 117.259 118.700 0.053 0.000 2.270 212 N HA 0.255 4.997 4.740 0.003 0.000 0.198 212 N C 0.987 176.534 175.510 0.062 0.000 1.117 212 N CA 0.964 54.042 53.050 0.047 0.000 0.845 212 N CB 0.211 38.717 38.487 0.032 0.000 0.980 212 N HN 0.695 nan 8.380 nan 0.000 0.486 213 G N -0.265 108.589 108.800 0.090 0.000 2.179 213 G HA2 -0.253 3.709 3.960 0.003 0.000 0.220 213 G HA3 -0.253 3.709 3.960 0.003 0.000 0.220 213 G C -0.284 174.728 174.900 0.187 0.000 0.990 213 G CA -0.034 45.146 45.100 0.132 0.000 0.646 213 G HN 0.322 nan 8.290 nan 0.000 0.517 214 S N 1.806 117.573 115.700 0.112 0.000 2.510 214 S HA 0.536 5.008 4.470 0.003 0.000 0.279 214 S C 0.151 174.835 174.600 0.139 0.000 1.284 214 S CA 0.230 58.455 58.200 0.041 0.000 1.059 214 S CB 0.183 63.373 63.200 -0.017 0.000 0.901 214 S HN 0.659 nan 8.310 nan 0.000 0.491 215 W N 1.180 122.505 121.300 0.042 0.000 2.950 215 W HA 0.670 5.332 4.660 0.003 0.000 0.340 215 W C -1.396 175.161 176.519 0.064 0.000 1.139 215 W CA -0.960 56.422 57.345 0.061 0.000 1.188 215 W CB 0.828 30.325 29.460 0.061 0.000 1.426 215 W HN 0.316 nan 8.180 nan 0.000 0.531 216 T N 2.593 117.374 114.554 0.378 0.000 2.921 216 T HA 0.299 4.651 4.350 0.003 0.000 0.297 216 T C -1.871 173.097 174.700 0.447 0.000 1.013 216 T CA -0.345 61.917 62.100 0.271 0.000 0.990 216 T CB 1.773 70.684 68.868 0.072 0.000 1.023 216 T HN 0.333 nan 8.240 nan 0.000 0.447 217 Y N 3.828 124.336 120.300 0.347 0.000 2.331 217 Y HA 0.513 5.065 4.550 0.003 0.000 0.338 217 Y C -0.369 175.620 175.900 0.149 0.000 0.976 217 Y CA -1.142 57.102 58.100 0.240 0.000 1.137 217 Y CB 0.765 39.368 38.460 0.238 0.000 1.172 217 Y HN 0.488 nan 8.280 nan 0.000 0.478 218 N N 4.068 122.489 118.700 -0.465 0.000 2.372 218 N HA 0.699 5.441 4.740 0.003 0.000 0.291 218 N C -0.437 174.621 175.510 -0.753 0.000 1.024 218 N CA -0.154 52.644 53.050 -0.420 0.000 0.873 218 N CB 1.985 40.367 38.487 -0.174 0.000 1.206 218 N HN 0.963 nan 8.380 nan 0.000 0.486 219 G N -0.417 108.090 108.800 -0.487 0.000 2.428 219 G HA2 0.405 4.367 3.960 0.003 0.000 0.304 219 G HA3 0.405 4.367 3.960 0.003 0.000 0.304 219 G C -1.917 172.934 174.900 -0.081 0.000 1.303 219 G CA -0.296 44.603 45.100 -0.334 0.000 0.825 219 G HN 0.362 nan 8.290 nan 0.000 0.484 220 V N -0.526 119.369 119.914 -0.032 0.000 2.656 220 V HA 0.758 4.880 4.120 0.003 0.000 0.307 220 V C -0.891 175.219 176.094 0.028 0.000 1.051 220 V CA -0.588 61.645 62.300 -0.112 0.000 0.893 220 V CB 1.905 33.607 31.823 -0.202 0.000 0.999 220 V HN 0.783 nan 8.190 nan 0.000 0.426 221 V N 7.224 127.148 119.914 0.018 0.000 2.588 221 V HA 0.696 4.818 4.120 0.003 0.000 0.304 221 V C -0.187 175.937 176.094 0.051 0.000 1.042 221 V CA -0.694 61.664 62.300 0.097 0.000 0.877 221 V CB 1.969 33.875 31.823 0.139 0.000 0.996 221 V HN 0.932 nan 8.190 nan 0.000 0.425 222 R N 1.659 122.200 120.500 0.067 0.000 2.855 222 R HA 0.603 4.946 4.340 0.003 0.000 0.266 222 R C -0.518 175.821 176.300 0.066 0.000 1.034 222 R CA -0.780 55.352 56.100 0.053 0.000 0.944 222 R CB 1.999 32.325 30.300 0.044 0.000 1.219 222 R HN 0.642 nan 8.270 nan 0.000 0.474 223 S N 0.203 115.950 115.700 0.078 0.000 2.549 223 S HA -0.020 4.452 4.470 0.003 0.000 0.283 223 S C 0.284 174.954 174.600 0.117 0.000 1.320 223 S CA -0.101 58.173 58.200 0.124 0.000 1.058 223 S CB 0.341 63.647 63.200 0.176 0.000 0.882 223 S HN 0.596 nan 8.310 nan 0.000 0.498 224 Y N 3.457 123.767 120.300 0.017 0.000 2.262 224 Y HA 0.203 4.755 4.550 0.003 0.000 0.295 224 Y C 0.553 176.435 175.900 -0.031 0.000 1.121 224 Y CA 0.643 58.739 58.100 -0.007 0.000 1.144 224 Y CB 0.102 38.548 38.460 -0.023 0.000 1.043 224 Y HN 0.544 nan 8.280 nan 0.000 0.528 225 D N 0.970 121.425 120.400 0.093 0.000 2.345 225 D HA 0.007 4.649 4.640 0.003 0.000 0.247 225 D C 0.387 176.515 176.300 -0.287 0.000 1.108 225 D CA 0.186 54.086 54.000 -0.167 0.000 0.894 225 D CB 1.258 41.877 40.800 -0.301 0.000 1.203 225 D HN 0.281 nan 8.370 nan 0.000 0.430 226 D N 0.369 120.610 120.400 -0.265 0.000 2.144 226 D HA -0.053 4.589 4.640 0.003 0.000 0.200 226 D C 0.499 176.658 176.300 -0.236 0.000 0.978 226 D CA 1.255 55.139 54.000 -0.194 0.000 0.833 226 D CB 0.365 41.084 40.800 -0.135 0.000 0.961 226 D HN 0.501 nan 8.370 nan 0.000 0.470 227 K N -1.423 118.735 120.400 -0.404 0.000 2.536 227 K HA 0.415 4.737 4.320 0.003 0.000 0.269 227 K C -1.647 174.621 176.600 -0.553 0.000 0.965 227 K CA -0.881 55.212 56.287 -0.323 0.000 0.860 227 K CB 1.335 33.781 32.500 -0.090 0.000 1.423 227 K HN -0.225 nan 8.250 nan 0.000 0.438 228 Y N 0.321 120.652 120.300 0.052 0.000 2.425 228 Y HA 0.251 4.804 4.550 0.003 0.000 0.344 228 Y C -0.763 175.156 175.900 0.031 0.000 0.969 228 Y CA -0.833 57.287 58.100 0.032 0.000 1.052 228 Y CB 1.896 40.371 38.460 0.026 0.000 1.215 228 Y HN 0.557 nan 8.280 nan 0.000 0.451 229 D N 2.349 122.831 120.400 0.137 0.000 2.389 229 D HA 0.064 4.706 4.640 0.003 0.000 0.247 229 D C -0.980 175.334 176.300 0.025 0.000 1.128 229 D CA 0.206 54.235 54.000 0.049 0.000 0.884 229 D CB 0.752 41.554 40.800 0.003 0.000 1.194 229 D HN 0.368 nan 8.370 nan 0.000 0.441 230 F N 3.306 123.120 119.950 -0.226 0.000 2.361 230 F HA 0.282 4.811 4.527 0.003 0.000 0.364 230 F C -0.281 175.398 175.800 -0.201 0.000 1.120 230 F CA -0.505 57.344 58.000 -0.252 0.000 1.102 230 F CB 0.223 38.877 39.000 -0.577 0.000 1.183 230 F HN 0.343 nan 8.300 nan 0.000 0.476 231 N N 3.217 121.571 118.700 -0.577 0.000 3.116 231 N HA 0.445 5.187 4.740 0.003 0.000 0.244 231 N C -0.139 174.823 175.510 -0.913 0.000 1.485 231 N CA -0.412 52.342 53.050 -0.494 0.000 0.884 231 N CB 0.736 39.090 38.487 -0.221 0.000 1.415 231 N HN 0.339 nan 8.380 nan 0.000 0.524 232 A N 0.144 122.628 122.820 -0.560 0.000 1.948 232 A HA -0.182 4.140 4.320 0.003 0.000 0.220 232 A C 1.942 179.227 177.584 -0.499 0.000 1.177 232 A CA 2.628 54.372 52.037 -0.488 0.000 0.636 232 A CB -1.432 17.440 19.000 -0.213 0.000 0.815 232 A HN 0.937 nan 8.150 nan 0.000 0.449 233 S N -0.820 114.647 115.700 -0.388 0.000 2.461 233 S HA -0.096 4.376 4.470 0.003 0.000 0.228 233 S C 1.663 176.081 174.600 -0.303 0.000 1.005 233 S CA 1.618 59.654 58.200 -0.274 0.000 0.942 233 S CB -0.881 62.213 63.200 -0.177 0.000 0.776 233 S HN 0.796 nan 8.310 nan 0.000 0.514 234 T N -1.680 112.604 114.554 -0.449 0.000 3.044 234 T HA 0.193 4.545 4.350 0.003 0.000 0.250 234 T C 0.367 174.902 174.700 -0.274 0.000 1.081 234 T CA -0.452 61.461 62.100 -0.311 0.000 1.040 234 T CB -0.529 68.198 68.868 -0.235 0.000 0.962 234 T HN 0.425 nan 8.240 nan 0.000 0.506 235 H N 2.322 121.242 119.070 -0.250 0.000 2.897 235 H HA 0.475 5.033 4.556 0.003 0.000 0.347 235 H C 0.445 175.676 175.328 -0.161 0.000 1.068 235 H CA 0.098 56.014 56.048 -0.219 0.000 1.426 235 H CB 0.387 30.005 29.762 -0.239 0.000 1.410 235 H HN 0.193 nan 8.280 nan 0.000 0.597 236 R N 0.676 121.167 120.500 -0.014 0.000 2.795 236 R HA 0.536 4.878 4.340 0.003 0.000 0.275 236 R C 0.349 176.614 176.300 -0.058 0.000 0.981 236 R CA -0.263 55.803 56.100 -0.058 0.000 0.917 236 R CB 2.531 32.770 30.300 -0.100 0.000 1.202 236 R HN 0.973 nan 8.270 nan 0.000 0.469 237 G N 0.701 109.466 108.800 -0.059 0.000 2.757 237 G HA2 -0.225 3.737 3.960 0.003 0.000 0.638 237 G HA3 -0.225 3.737 3.960 0.003 0.000 0.638 237 G C 0.845 175.718 174.900 -0.046 0.000 1.344 237 G CA -0.233 44.833 45.100 -0.056 0.000 0.855 237 G HN 0.659 nan 8.290 nan 0.000 0.537 238 I N -1.623 118.923 120.570 -0.040 0.000 2.264 238 I HA -0.053 4.120 4.170 0.003 0.000 0.248 238 I C 2.568 178.659 176.117 -0.043 0.000 1.111 238 I CA 1.851 63.129 61.300 -0.036 0.000 1.382 238 I CB -0.494 37.490 38.000 -0.026 0.000 1.060 238 I HN 0.464 nan 8.210 nan 0.000 0.418 239 I N 2.039 122.581 120.570 -0.046 0.000 2.286 239 I HA -0.093 4.080 4.170 0.003 0.000 0.245 239 I C 2.859 178.922 176.117 -0.090 0.000 1.104 239 I CA 1.396 62.662 61.300 -0.057 0.000 1.397 239 I CB -0.790 37.185 38.000 -0.041 0.000 1.072 239 I HN 0.320 nan 8.210 nan 0.000 0.417 240 G N 0.572 109.320 108.800 -0.087 0.000 2.513 240 G HA2 -0.286 3.676 3.960 0.003 0.000 0.219 240 G HA3 -0.286 3.676 3.960 0.003 0.000 0.219 240 G C 1.498 176.332 174.900 -0.109 0.000 1.160 240 G CA 0.922 45.949 45.100 -0.123 0.000 0.767 240 G HN 0.417 nan 8.290 nan 0.000 0.571 241 E N -0.010 120.153 120.200 -0.061 0.000 2.153 241 E HA -0.103 4.249 4.350 0.003 0.000 0.194 241 E C 2.686 179.249 176.600 -0.063 0.000 0.988 241 E CA 1.034 57.405 56.400 -0.048 0.000 0.811 241 E CB -0.115 29.561 29.700 -0.040 0.000 0.746 241 E HN 0.447 nan 8.360 nan 0.000 0.466 242 S N 0.412 116.065 115.700 -0.077 0.000 2.387 242 S HA -0.066 4.406 4.470 0.003 0.000 0.226 242 S C 1.967 176.505 174.600 -0.102 0.000 1.026 242 S CA 0.521 58.676 58.200 -0.075 0.000 0.972 242 S CB -0.101 63.058 63.200 -0.068 0.000 0.814 242 S HN 0.175 nan 8.310 nan 0.000 0.477 243 L N 0.926 122.043 121.223 -0.177 0.000 2.042 243 L HA -0.113 4.229 4.340 0.003 0.000 0.210 243 L C 2.783 179.537 176.870 -0.194 0.000 1.076 243 L CA 1.689 56.373 54.840 -0.259 0.000 0.749 243 L CB -1.318 40.400 42.059 -0.568 0.000 0.893 243 L HN 0.368 nan 8.230 nan 0.000 0.432 244 T N -0.677 113.814 114.554 -0.105 0.000 2.652 244 T HA -0.202 4.150 4.350 0.003 0.000 0.267 244 T C 2.035 176.700 174.700 -0.057 0.000 1.039 244 T CA 1.293 63.386 62.100 -0.010 0.000 1.153 244 T CB -0.204 68.675 68.868 0.019 0.000 0.863 244 T HN 0.286 nan 8.240 nan 0.000 0.428 245 R N 0.425 120.890 120.500 -0.058 0.000 2.091 245 R HA 0.007 4.349 4.340 0.003 0.000 0.238 245 R C 2.515 178.776 176.300 -0.065 0.000 1.136 245 R CA 1.162 57.226 56.100 -0.061 0.000 0.959 245 R CB -0.573 29.697 30.300 -0.051 0.000 0.856 245 R HN 0.363 nan 8.270 nan 0.000 0.437 246 L N -0.700 120.503 121.223 -0.032 0.000 2.072 246 L HA -0.042 4.300 4.340 0.003 0.000 0.205 246 L C 2.613 179.517 176.870 0.057 0.000 1.079 246 L CA 1.258 56.126 54.840 0.047 0.000 0.752 246 L CB -0.805 41.319 42.059 0.109 0.000 0.906 246 L HN 0.348 nan 8.230 nan 0.000 0.436 247 G N -0.113 108.667 108.800 -0.032 0.000 2.503 247 G HA2 -0.318 3.644 3.960 0.003 0.000 0.221 247 G HA3 -0.318 3.644 3.960 0.003 0.000 0.221 247 G C 1.674 176.559 174.900 -0.026 0.000 1.131 247 G CA 0.992 46.022 45.100 -0.117 0.000 0.756 247 G HN 0.492 nan 8.290 nan 0.000 0.572 248 A N -0.121 122.659 122.820 -0.068 0.000 2.016 248 A HA 0.327 4.649 4.320 0.003 0.000 0.217 248 A C 2.369 179.880 177.584 -0.122 0.000 1.162 248 A CA 1.163 53.160 52.037 -0.067 0.000 0.662 248 A CB -0.152 18.801 19.000 -0.078 0.000 0.812 248 A HN 0.388 nan 8.150 nan 0.000 0.450 249 M N -1.625 117.810 119.600 -0.275 0.000 2.388 249 M HA 0.189 4.671 4.480 0.003 0.000 0.265 249 M C -0.645 175.266 176.300 -0.649 0.000 1.088 249 M CA 0.665 55.608 55.300 -0.594 0.000 1.134 249 M CB 0.169 32.136 32.600 -1.056 0.000 1.384 249 M HN 0.311 nan 8.290 nan 0.000 0.447 250 F N -0.695 119.304 119.950 0.081 0.000 2.546 250 F HA 0.364 4.893 4.527 0.003 0.000 0.320 250 F C 0.493 176.370 175.800 0.129 0.000 1.076 250 F CA -1.560 56.493 58.000 0.088 0.000 0.928 250 F CB 1.107 40.142 39.000 0.057 0.000 1.189 250 F HN -0.276 nan 8.300 nan 0.000 0.465 251 S N 0.949 116.805 115.700 0.260 0.000 2.549 251 S HA 0.583 5.055 4.470 0.003 0.000 0.286 251 S C 0.412 174.963 174.600 -0.083 0.000 1.314 251 S CA 0.181 58.442 58.200 0.101 0.000 1.062 251 S CB 0.552 63.795 63.200 0.073 0.000 0.865 251 S HN 1.045 nan 8.310 nan 0.000 0.498 252 G N 1.820 110.420 108.800 -0.333 0.000 2.489 252 G HA2 0.537 4.499 3.960 0.003 0.000 0.305 252 G HA3 0.537 4.499 3.960 0.003 0.000 0.305 252 G C -2.092 172.399 174.900 -0.681 0.000 1.311 252 G CA -0.881 43.687 45.100 -0.887 0.000 0.813 252 G HN 0.508 nan 8.290 nan 0.000 0.480 253 K N 0.441 120.470 120.400 -0.617 0.000 2.427 253 K HA 0.382 4.704 4.320 0.003 0.000 0.252 253 K C -0.799 175.923 176.600 0.202 0.000 0.931 253 K CA -0.661 55.557 56.287 -0.116 0.000 0.793 253 K CB 3.003 35.497 32.500 -0.011 0.000 1.211 253 K HN 0.557 nan 8.250 nan 0.000 0.426 254 E N 1.478 121.870 120.200 0.320 0.000 2.404 254 E HA 0.107 4.459 4.350 0.003 0.000 0.261 254 E C -0.828 175.985 176.600 0.355 0.000 1.074 254 E CA 0.270 56.898 56.400 0.379 0.000 0.917 254 E CB 0.431 30.267 29.700 0.227 0.000 0.965 254 E HN 0.417 nan 8.360 nan 0.000 0.433 255 Y N -1.524 118.934 120.300 0.263 0.000 2.705 255 Y HA 0.434 4.986 4.550 0.003 0.000 0.332 255 Y C -1.205 174.815 175.900 0.200 0.000 1.221 255 Y CA -1.247 56.962 58.100 0.182 0.000 1.059 255 Y CB 1.018 39.562 38.460 0.139 0.000 1.298 255 Y HN 0.304 nan 8.280 nan 0.000 0.459 256 Q N 1.172 121.148 119.800 0.294 0.000 2.345 256 Q HA 0.721 5.063 4.340 0.003 0.000 0.268 256 Q C -1.522 174.649 176.000 0.285 0.000 1.054 256 Q CA -0.957 54.958 55.803 0.187 0.000 0.835 256 Q CB 3.198 32.011 28.738 0.124 0.000 1.339 256 Q HN 0.652 nan 8.270 nan 0.000 0.447 257 I N 2.396 123.114 120.570 0.246 0.000 2.418 257 I HA 0.294 4.466 4.170 0.003 0.000 0.287 257 I C -0.651 175.612 176.117 0.245 0.000 1.008 257 I CA -0.519 60.960 61.300 0.298 0.000 1.104 257 I CB 1.224 39.454 38.000 0.384 0.000 1.264 257 I HN 0.351 nan 8.210 nan 0.000 0.438 258 L N 6.019 127.355 121.223 0.188 0.000 2.436 258 L HA 0.289 4.631 4.340 0.003 0.000 0.265 258 L C -0.244 176.740 176.870 0.190 0.000 1.168 258 L CA -0.490 54.435 54.840 0.142 0.000 0.815 258 L CB 0.964 43.078 42.059 0.092 0.000 1.109 258 L HN 0.462 nan 8.230 nan 0.000 0.462 259 L N 4.641 125.971 121.223 0.178 0.000 2.594 259 L HA 0.429 4.771 4.340 0.003 0.000 0.245 259 L C -2.259 174.688 176.870 0.128 0.000 1.460 259 L CA -1.452 53.507 54.840 0.198 0.000 0.865 259 L CB 0.413 42.660 42.059 0.312 0.000 1.131 259 L HN 0.264 nan 8.230 nan 0.000 0.506 260 P HA 0.601 nan 4.420 nan 0.000 0.274 260 P C 0.102 177.442 177.300 0.067 0.000 1.246 260 P CA 0.294 63.434 63.100 0.067 0.000 0.795 260 P CB 1.219 32.953 31.700 0.057 0.000 1.006 261 G N 0.038 108.868 108.800 0.051 0.000 2.541 261 G HA2 0.152 4.114 3.960 0.003 0.000 0.686 261 G HA3 0.152 4.114 3.960 0.003 0.000 0.686 261 G C -1.413 173.510 174.900 0.038 0.000 1.286 261 G CA -0.396 44.733 45.100 0.048 0.000 0.894 261 G HN 0.883 nan 8.290 nan 0.000 0.575 262 E N -1.261 118.956 120.200 0.027 0.000 2.383 262 E HA 0.718 5.070 4.350 0.003 0.000 0.275 262 E C -0.127 176.468 176.600 -0.009 0.000 0.918 262 E CA -1.143 55.254 56.400 -0.004 0.000 0.764 262 E CB 2.364 32.033 29.700 -0.052 0.000 1.252 262 E HN 1.434 nan 8.360 nan 0.000 0.449 263 I N -1.404 119.152 120.570 -0.024 0.000 2.648 263 I HA 0.524 4.696 4.170 0.003 0.000 0.304 263 I C -0.481 175.582 176.117 -0.090 0.000 1.009 263 I CA -1.104 60.201 61.300 0.010 0.000 1.114 263 I CB 1.905 39.943 38.000 0.063 0.000 1.293 263 I HN 0.480 nan 8.210 nan 0.000 0.449 264 H N 5.298 124.394 119.070 0.045 0.000 2.489 264 H HA 0.561 5.119 4.556 0.003 0.000 0.322 264 H C -0.469 174.879 175.328 0.033 0.000 1.091 264 H CA -0.357 55.708 56.048 0.029 0.000 1.291 264 H CB 2.135 31.904 29.762 0.012 0.000 1.436 264 H HN 0.636 nan 8.280 nan 0.000 0.480 265 I N -0.370 120.271 120.570 0.119 0.000 2.693 265 I HA 0.558 4.730 4.170 0.003 0.000 0.303 265 I C -0.843 175.313 176.117 0.065 0.000 1.025 265 I CA -1.031 60.332 61.300 0.105 0.000 1.086 265 I CB 2.144 40.229 38.000 0.142 0.000 1.268 265 I HN 0.265 nan 8.210 nan 0.000 0.440 266 K N 4.052 124.494 120.400 0.071 0.000 2.690 266 K HA 0.406 4.729 4.320 0.003 0.000 0.243 266 K C -1.299 175.346 176.600 0.074 0.000 0.982 266 K CA -0.572 55.746 56.287 0.052 0.000 0.955 266 K CB 1.571 34.082 32.500 0.018 0.000 1.185 266 K HN 0.528 nan 8.250 nan 0.000 0.467 267 E N 0.844 121.132 120.200 0.146 0.000 2.281 267 E HA 0.566 4.918 4.350 0.003 0.000 0.262 267 E C -0.649 175.939 176.600 -0.021 0.000 0.933 267 E CA -0.854 55.611 56.400 0.109 0.000 0.809 267 E CB 2.271 32.102 29.700 0.219 0.000 1.242 267 E HN 0.317 nan 8.360 nan 0.000 0.418 268 S N -1.014 114.487 115.700 -0.331 0.000 2.570 268 S HA 0.859 5.331 4.470 0.003 0.000 0.270 268 S C -0.493 173.402 174.600 -1.175 0.000 1.149 268 S CA -0.431 57.257 58.200 -0.854 0.000 0.837 268 S CB 2.247 65.178 63.200 -0.449 0.000 1.124 268 S HN 0.684 nan 8.310 nan 0.000 0.465 269 G N 0.952 108.675 108.800 -1.796 0.000 2.634 269 G HA2 0.700 4.662 3.960 0.003 0.000 0.309 269 G HA3 0.700 4.662 3.960 0.003 0.000 0.309 269 G C -2.043 172.418 174.900 -0.731 0.000 1.299 269 G CA -0.485 44.077 45.100 -0.898 0.000 0.798 269 G HN 0.600 nan 8.290 nan 0.000 0.490 270 K N -0.482 119.850 120.400 -0.112 0.000 2.512 270 K HA 0.571 4.893 4.320 0.003 0.000 0.263 270 K C -0.769 175.975 176.600 0.240 0.000 0.966 270 K CA -0.801 55.522 56.287 0.060 0.000 0.851 270 K CB 2.932 35.428 32.500 -0.007 0.000 1.395 270 K HN 0.555 nan 8.250 nan 0.000 0.440 271 R N 0.000 120.629 120.500 0.215 0.000 2.786 271 R HA 0.000 4.342 4.340 0.003 0.000 0.208 271 R CA 0.000 56.187 56.100 0.146 0.000 0.921 271 R CB 0.000 30.378 30.300 0.130 0.000 0.687 271 R HN 0.000 nan 8.270 nan 0.000 0.535