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 1cqj_1_A DATA FIRST_RESID 1 DATA SEQUENCE SILIDKNTKV ICQGFTGSQG TFHSEQAIAY GTKMVGGVTP GKGGTTHLGL DATA SEQUENCE PVFNTVREAV AATGATASVI YVPAPFCKDS ILEAIDAGIK LIITITEGIP DATA SEQUENCE TLDMLTVKVK LDEAGVRMIG PNCPGVITPG ECKIGIQPGH IHKPGKVGIV DATA SEQUENCE SRSGTLTYEA VKQTTDYGFG QSTCVGIGGD PIPGSNFIDI LEMFEKDPQT DATA SEQUENCE EAIVMIGEIG GSAEEEAAAY IKEHVTKPVV GYIAGVTAPK GKRMGHAGAI DATA SEQUENCE IAGGKGTADE KFAALEAAGV KTVRSLADIG EALKTV 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.658 174.600 0.096 0.000 1.055 1 S CA 0.000 58.272 58.200 0.119 0.000 1.107 1 S CB 0.000 63.249 63.200 0.082 0.000 0.593 2 I N 2.522 123.143 120.570 0.084 0.000 3.023 2 I HA 0.637 4.807 4.170 0.000 0.000 0.312 2 I C 1.232 177.333 176.117 -0.028 0.000 1.056 2 I CA -1.241 60.055 61.300 -0.006 0.000 1.033 2 I CB 1.174 39.096 38.000 -0.130 0.000 1.233 2 I HN 0.769 nan 8.210 nan 0.000 0.462 3 L N 0.403 121.594 121.223 -0.054 0.000 3.447 3 L HA -0.310 4.030 4.340 0.000 0.000 0.337 3 L C 0.332 177.186 176.870 -0.026 0.000 4.145 3 L CA 2.264 57.074 54.840 -0.051 0.000 1.229 3 L CB -1.394 40.623 42.059 -0.070 0.000 3.307 3 L HN 0.856 nan 8.230 nan 0.000 0.751 4 I N -2.471 118.093 120.570 -0.010 0.000 3.145 4 I HA 0.834 5.004 4.170 0.000 0.000 0.313 4 I C -1.097 175.032 176.117 0.021 0.000 1.122 4 I CA -0.483 60.818 61.300 0.002 0.000 0.987 4 I CB 2.246 40.245 38.000 -0.001 0.000 1.236 4 I HN 0.297 nan 8.210 nan 0.000 0.453 5 D N 0.530 120.947 120.400 0.027 0.000 2.792 5 D HA 0.170 4.810 4.640 0.000 0.000 0.335 5 D C 0.043 176.369 176.300 0.044 0.000 1.353 5 D CA -0.552 53.472 54.000 0.041 0.000 0.839 5 D CB 0.831 41.653 40.800 0.036 0.000 1.396 5 D HN 0.715 nan 8.370 nan 0.000 0.479 6 K N -0.568 119.861 120.400 0.049 0.000 2.293 6 K HA -0.177 4.143 4.320 0.000 0.000 0.204 6 K C 0.699 177.320 176.600 0.035 0.000 1.045 6 K CA 1.438 57.753 56.287 0.046 0.000 0.933 6 K CB -0.476 32.046 32.500 0.038 0.000 0.736 6 K HN 0.256 nan 8.250 nan 0.000 0.463 7 N N 0.414 119.130 118.700 0.028 0.000 2.373 7 N HA -0.009 4.731 4.740 0.000 0.000 0.181 7 N C -0.326 175.193 175.510 0.016 0.000 1.082 7 N CA 0.429 53.491 53.050 0.020 0.000 0.885 7 N CB 0.372 38.868 38.487 0.015 0.000 0.977 7 N HN 0.149 nan 8.380 nan 0.000 0.462 8 T N 2.656 117.220 114.554 0.017 0.000 2.765 8 T HA 0.056 4.406 4.350 0.000 0.000 0.284 8 T C 0.363 175.069 174.700 0.011 0.000 0.946 8 T CA 0.368 62.474 62.100 0.010 0.000 1.185 8 T CB 0.188 69.061 68.868 0.009 0.000 0.887 8 T HN 0.013 nan 8.240 nan 0.000 0.532 9 K N 2.818 123.219 120.400 0.003 0.000 2.258 9 K HA 0.504 4.824 4.320 0.000 0.000 0.284 9 K C -0.530 176.065 176.600 -0.008 0.000 1.051 9 K CA -0.644 55.644 56.287 0.001 0.000 0.923 9 K CB 1.124 33.622 32.500 -0.003 0.000 1.046 9 K HN 0.271 nan 8.250 nan 0.000 0.474 10 V N 4.738 124.649 119.914 -0.005 0.000 2.628 10 V HA 0.491 4.611 4.120 0.000 0.000 0.306 10 V C -0.020 176.052 176.094 -0.036 0.000 1.045 10 V CA -1.001 61.291 62.300 -0.013 0.000 0.905 10 V CB 1.394 33.223 31.823 0.009 0.000 0.997 10 V HN 0.688 nan 8.190 nan 0.000 0.436 11 I N 0.996 121.536 120.570 -0.049 0.000 2.797 11 I HA 0.814 4.984 4.170 0.000 0.000 0.307 11 I C -0.520 175.561 176.117 -0.060 0.000 1.033 11 I CA -0.514 60.732 61.300 -0.091 0.000 1.071 11 I CB 1.987 39.941 38.000 -0.078 0.000 1.255 11 I HN 0.671 nan 8.210 nan 0.000 0.445 12 C N 3.983 123.218 119.300 -0.107 0.000 2.369 12 C HA 0.468 4.928 4.460 0.000 0.000 0.322 12 C C -0.288 174.778 174.990 0.127 0.000 1.258 12 C CA -0.151 58.910 59.018 0.070 0.000 1.487 12 C CB 1.154 29.037 27.740 0.240 0.000 2.165 12 C HN 0.900 nan 8.230 nan 0.000 0.483 13 Q N 3.142 123.028 119.800 0.143 0.000 2.303 13 Q HA 0.485 4.825 4.340 0.000 0.000 0.257 13 Q C 0.875 177.005 176.000 0.217 0.000 0.941 13 Q CA 0.570 56.458 55.803 0.142 0.000 0.931 13 Q CB 1.545 30.328 28.738 0.075 0.000 1.215 13 Q HN 1.285 nan 8.270 nan 0.000 0.437 14 G N 2.196 111.130 108.800 0.224 0.000 2.130 14 G HA2 -0.291 3.669 3.960 0.000 0.000 0.216 14 G HA3 -0.291 3.669 3.960 0.000 0.000 0.216 14 G C 0.182 175.253 174.900 0.285 0.000 0.999 14 G CA 0.007 45.242 45.100 0.224 0.000 0.686 14 G HN 0.690 nan 8.290 nan 0.000 0.515 15 F N 2.431 122.454 119.950 0.122 0.000 2.120 15 F HA -0.112 4.415 4.527 -0.000 0.000 0.300 15 F C 2.677 178.475 175.800 -0.003 0.000 1.095 15 F CA 2.890 60.962 58.000 0.120 0.000 1.249 15 F CB -0.494 38.586 39.000 0.133 0.000 0.995 15 F HN 0.421 nan 8.300 nan 0.000 0.480 16 T N -1.786 112.629 114.554 -0.231 0.000 3.194 16 T HA 0.359 4.709 4.350 0.000 0.000 0.251 16 T C 1.054 175.586 174.700 -0.280 0.000 1.132 16 T CA 0.180 61.904 62.100 -0.626 0.000 1.028 16 T CB -0.998 67.547 68.868 -0.539 0.000 0.976 16 T HN 0.304 nan 8.240 nan 0.000 0.535 17 G N 0.528 109.272 108.800 -0.094 0.000 2.535 17 G HA2 0.454 4.414 3.960 0.000 0.000 0.303 17 G HA3 0.454 4.414 3.960 0.000 0.000 0.303 17 G C 0.801 175.696 174.900 -0.009 0.000 1.237 17 G CA -0.327 44.757 45.100 -0.026 0.000 0.986 17 G HN 0.189 nan 8.290 nan 0.000 0.494 18 S N -0.208 115.498 115.700 0.009 0.000 2.378 18 S HA -0.176 4.294 4.470 0.000 0.000 0.221 18 S C 2.469 177.070 174.600 0.001 0.000 1.037 18 S CA 1.444 59.651 58.200 0.011 0.000 1.069 18 S CB -0.329 62.875 63.200 0.007 0.000 1.006 18 S HN 0.571 nan 8.310 nan 0.000 0.423 19 Q N 0.684 120.480 119.800 -0.007 0.000 2.124 19 Q HA -0.033 4.307 4.340 0.000 0.000 0.202 19 Q C 2.456 178.281 176.000 -0.291 0.000 0.977 19 Q CA 1.567 57.343 55.803 -0.045 0.000 0.850 19 Q CB -1.272 27.499 28.738 0.055 0.000 0.901 19 Q HN 0.619 nan 8.270 nan 0.000 0.429 20 G N 0.514 109.153 108.800 -0.268 0.000 2.480 20 G HA2 -0.286 3.674 3.960 0.000 0.000 0.216 20 G HA3 -0.286 3.674 3.960 0.000 0.000 0.216 20 G C 1.515 176.376 174.900 -0.064 0.000 1.200 20 G CA 1.607 46.560 45.100 -0.245 0.000 0.782 20 G HN 0.345 nan 8.290 nan 0.000 0.554 21 T N 0.815 115.369 114.554 -0.001 0.000 2.580 21 T HA -0.172 4.178 4.350 0.000 0.000 0.265 21 T C 1.884 176.580 174.700 -0.008 0.000 1.063 21 T CA 1.429 63.548 62.100 0.031 0.000 1.170 21 T CB -0.438 68.482 68.868 0.088 0.000 0.863 21 T HN 0.191 nan 8.240 nan 0.000 0.418 22 F N 2.169 122.011 119.950 -0.179 0.000 2.015 22 F HA -0.278 4.249 4.527 -0.000 0.000 0.297 22 F C 2.544 178.160 175.800 -0.307 0.000 1.141 22 F CA 1.920 59.762 58.000 -0.264 0.000 1.192 22 F CB -0.713 38.076 39.000 -0.351 0.000 0.957 22 F HN 0.325 nan 8.300 nan 0.000 0.491 23 H N -0.680 118.564 119.070 0.290 0.000 2.557 23 H HA -0.069 4.487 4.556 0.000 0.000 0.287 23 H C 2.352 177.727 175.328 0.078 0.000 1.043 23 H CA 1.154 57.299 56.048 0.163 0.000 1.226 23 H CB -0.352 29.433 29.762 0.039 0.000 1.361 23 H HN 0.304 nan 8.280 nan 0.000 0.592 24 S N 0.002 115.774 115.700 0.121 0.000 2.406 24 S HA -0.051 4.419 4.470 0.000 0.000 0.224 24 S C 1.955 176.608 174.600 0.088 0.000 1.030 24 S CA 0.276 58.591 58.200 0.191 0.000 0.958 24 S CB 0.314 63.725 63.200 0.352 0.000 0.811 24 S HN 0.528 nan 8.310 nan 0.000 0.489 25 E N 1.187 121.361 120.200 -0.044 0.000 2.077 25 E HA -0.153 4.197 4.350 0.000 0.000 0.193 25 E C 2.154 178.703 176.600 -0.085 0.000 0.989 25 E CA 0.864 57.199 56.400 -0.107 0.000 0.800 25 E CB -0.113 29.442 29.700 -0.242 0.000 0.746 25 E HN 0.414 nan 8.360 nan 0.000 0.452 26 Q N 0.113 119.845 119.800 -0.114 0.000 2.170 26 Q HA -0.110 4.230 4.340 0.000 0.000 0.203 26 Q C 2.126 178.171 176.000 0.076 0.000 0.976 26 Q CA 1.326 57.109 55.803 -0.033 0.000 0.858 26 Q CB -0.228 28.513 28.738 0.005 0.000 0.907 26 Q HN 0.259 nan 8.270 nan 0.000 0.433 27 A N 0.732 123.611 122.820 0.099 0.000 1.898 27 A HA -0.045 4.275 4.320 0.000 0.000 0.214 27 A C 2.164 179.833 177.584 0.142 0.000 1.183 27 A CA 0.538 52.651 52.037 0.126 0.000 0.622 27 A CB -0.473 18.608 19.000 0.135 0.000 0.824 27 A HN 0.247 nan 8.150 nan 0.000 0.444 28 I N -0.140 120.492 120.570 0.104 0.000 2.226 28 I HA -0.294 3.876 4.170 0.000 0.000 0.245 28 I C 2.942 179.103 176.117 0.073 0.000 1.100 28 I CA 1.123 62.472 61.300 0.083 0.000 1.374 28 I CB -0.233 37.802 38.000 0.058 0.000 1.057 28 I HN 0.374 nan 8.210 nan 0.000 0.413 29 A N -0.301 122.557 122.820 0.064 0.000 1.930 29 A HA -0.275 4.045 4.320 0.000 0.000 0.217 29 A C 2.199 179.843 177.584 0.099 0.000 1.175 29 A CA 1.254 53.324 52.037 0.054 0.000 0.627 29 A CB -0.957 18.061 19.000 0.031 0.000 0.815 29 A HN 0.529 nan 8.150 nan 0.000 0.443 30 Y N 0.001 120.311 120.300 0.017 0.000 2.571 30 Y HA 0.198 4.748 4.550 0.000 0.000 0.294 30 Y C 1.626 177.541 175.900 0.024 0.000 1.141 30 Y CA 0.965 59.081 58.100 0.027 0.000 1.308 30 Y CB -0.019 38.461 38.460 0.033 0.000 1.002 30 Y HN 0.483 nan 8.280 nan 0.000 0.551 31 G N -0.388 108.494 108.800 0.136 0.000 2.159 31 G HA2 -0.257 3.703 3.960 0.000 0.000 0.227 31 G HA3 -0.257 3.703 3.960 0.000 0.000 0.227 31 G C 0.347 175.316 174.900 0.117 0.000 0.986 31 G CA 0.206 45.351 45.100 0.074 0.000 0.651 31 G HN 0.322 nan 8.290 nan 0.000 0.523 32 T N 0.858 115.515 114.554 0.172 0.000 2.932 32 T HA 0.295 4.645 4.350 0.000 0.000 0.312 32 T C 0.953 175.705 174.700 0.086 0.000 1.071 32 T CA 0.419 62.599 62.100 0.134 0.000 1.128 32 T CB 0.804 69.749 68.868 0.128 0.000 0.984 32 T HN 0.249 nan 8.240 nan 0.000 0.549 33 K N 3.186 123.624 120.400 0.064 0.000 2.751 33 K HA 0.157 4.477 4.320 0.000 0.000 0.252 33 K C 0.065 176.685 176.600 0.034 0.000 1.277 33 K CA -0.301 56.012 56.287 0.044 0.000 1.226 33 K CB -0.007 32.513 32.500 0.033 0.000 1.658 33 K HN 0.364 nan 8.250 nan 0.000 0.303 34 M N 1.838 121.463 119.600 0.042 0.000 2.269 34 M HA -0.038 4.442 4.480 0.000 0.000 0.350 34 M C 1.266 177.572 176.300 0.009 0.000 1.429 34 M CA 0.441 55.753 55.300 0.019 0.000 1.063 34 M CB 0.561 33.189 32.600 0.046 0.000 1.841 34 M HN 0.203 nan 8.290 nan 0.000 0.455 35 V N 1.043 120.950 119.914 -0.012 0.000 3.661 35 V HA 0.670 4.790 4.120 0.000 0.000 0.271 35 V C 0.633 176.738 176.094 0.020 0.000 1.315 35 V CA 0.800 63.107 62.300 0.012 0.000 1.072 35 V CB 0.149 31.982 31.823 0.017 0.000 0.830 35 V HN 0.960 nan 8.190 nan 0.000 0.443 36 G N -1.394 107.360 108.800 -0.077 0.000 2.327 36 G HA2 0.555 4.515 3.960 0.000 0.000 0.291 36 G HA3 0.555 4.515 3.960 0.000 0.000 0.291 36 G C -0.617 174.018 174.900 -0.443 0.000 1.290 36 G CA 0.045 45.064 45.100 -0.135 0.000 0.857 36 G HN 1.158 nan 8.290 nan 0.000 0.520 37 G N -1.946 106.632 108.800 -0.369 0.000 2.692 37 G HA2 0.741 4.701 3.960 0.000 0.000 0.291 37 G HA3 0.741 4.701 3.960 0.000 0.000 0.291 37 G C -1.649 173.336 174.900 0.143 0.000 1.423 37 G CA -0.128 44.760 45.100 -0.354 0.000 0.843 37 G HN 1.425 nan 8.290 nan 0.000 0.486 38 V N 0.218 120.231 119.914 0.165 0.000 2.487 38 V HA 0.773 4.893 4.120 0.000 0.000 0.298 38 V C -0.314 175.876 176.094 0.160 0.000 1.028 38 V CA -0.596 61.814 62.300 0.182 0.000 0.860 38 V CB 1.653 33.550 31.823 0.122 0.000 0.991 38 V HN 0.782 nan 8.190 nan 0.000 0.427 39 T N 6.202 120.831 114.554 0.126 0.000 3.187 39 T HA 0.346 4.696 4.350 0.000 0.000 0.328 39 T C -2.899 171.822 174.700 0.035 0.000 0.951 39 T CA -1.020 61.120 62.100 0.066 0.000 1.049 39 T CB 1.871 70.764 68.868 0.042 0.000 1.015 39 T HN 0.390 nan 8.240 nan 0.000 0.461 40 P HA 0.237 nan 4.420 nan 0.000 0.258 40 P C 1.066 178.358 177.300 -0.014 0.000 1.172 40 P CA 1.140 64.240 63.100 0.000 0.000 0.762 40 P CB 0.150 31.835 31.700 -0.025 0.000 0.764 41 G N 2.990 111.789 108.800 -0.002 0.000 2.179 41 G HA2 -0.249 3.711 3.960 0.000 0.000 0.220 41 G HA3 -0.249 3.711 3.960 0.000 0.000 0.220 41 G C 0.610 175.502 174.900 -0.012 0.000 0.990 41 G CA -0.163 44.930 45.100 -0.011 0.000 0.646 41 G HN 0.539 nan 8.290 nan 0.000 0.517 42 K N 0.498 120.895 120.400 -0.005 0.000 2.506 42 K HA 0.375 4.695 4.320 0.000 0.000 0.204 42 K C 1.233 177.827 176.600 -0.009 0.000 1.045 42 K CA 0.074 56.353 56.287 -0.014 0.000 1.074 42 K CB 1.175 33.658 32.500 -0.028 0.000 0.842 42 K HN 0.380 nan 8.250 nan 0.000 0.514 43 G N 0.066 108.869 108.800 0.006 0.000 2.491 43 G HA2 0.332 4.292 3.960 0.000 0.000 0.238 43 G HA3 0.332 4.292 3.960 0.000 0.000 0.238 43 G C 0.824 175.700 174.900 -0.040 0.000 1.277 43 G CA 0.553 45.653 45.100 -0.001 0.000 0.851 43 G HN 0.322 nan 8.290 nan 0.000 0.573 44 G N 0.082 108.819 108.800 -0.105 0.000 2.142 44 G HA2 0.110 4.070 3.960 0.000 0.000 0.225 44 G HA3 0.110 4.070 3.960 0.000 0.000 0.225 44 G C 0.342 175.196 174.900 -0.076 0.000 1.015 44 G CA 0.949 45.996 45.100 -0.089 0.000 0.716 44 G HN 2.045 nan 8.290 nan 0.000 0.508 45 T N -2.940 111.561 114.554 -0.087 0.000 2.812 45 T HA 0.844 5.194 4.350 0.000 0.000 0.294 45 T C -0.236 174.444 174.700 -0.033 0.000 1.159 45 T CA 0.284 62.357 62.100 -0.045 0.000 1.008 45 T CB 2.337 71.191 68.868 -0.023 0.000 1.289 45 T HN 1.099 nan 8.240 nan 0.000 0.514 46 T N -0.140 114.422 114.554 0.013 0.000 2.912 46 T HA 0.738 5.088 4.350 0.000 0.000 0.288 46 T C -1.168 173.611 174.700 0.133 0.000 1.030 46 T CA -0.693 61.445 62.100 0.063 0.000 1.020 46 T CB 1.428 70.315 68.868 0.032 0.000 1.056 46 T HN 1.122 nan 8.240 nan 0.000 0.480 47 H N 1.112 120.211 119.070 0.048 0.000 3.026 47 H HA 0.416 4.972 4.556 0.000 0.000 0.352 47 H C 0.110 175.433 175.328 -0.009 0.000 1.090 47 H CA -1.135 54.874 56.048 -0.064 0.000 1.268 47 H CB 0.622 30.246 29.762 -0.229 0.000 1.816 47 H HN 0.783 nan 8.280 nan 0.000 0.518 48 L N 4.444 125.411 121.223 -0.425 0.000 3.737 48 L HA -0.315 4.025 4.340 0.000 0.000 0.418 48 L C 1.294 178.152 176.870 -0.020 0.000 1.216 48 L CA 1.032 55.717 54.840 -0.258 0.000 0.915 48 L CB -1.836 40.061 42.059 -0.270 0.000 1.834 48 L HN 1.163 nan 8.230 nan 0.000 0.943 49 G N -1.189 107.611 108.800 -0.001 0.000 2.257 49 G HA2 -0.330 3.630 3.960 0.000 0.000 0.267 49 G HA3 -0.330 3.630 3.960 0.000 0.000 0.267 49 G C 0.329 175.274 174.900 0.075 0.000 0.984 49 G CA 0.770 45.889 45.100 0.033 0.000 0.626 49 G HN 0.370 nan 8.290 nan 0.000 0.540 50 L N 1.884 123.200 121.223 0.155 0.000 2.387 50 L HA 0.542 4.882 4.340 0.000 0.000 0.266 50 L C -1.681 175.265 176.870 0.127 0.000 1.059 50 L CA -2.411 52.516 54.840 0.146 0.000 0.801 50 L CB 1.387 43.543 42.059 0.162 0.000 1.223 50 L HN -0.059 nan 8.230 nan 0.000 0.456 51 P HA 0.161 nan 4.420 nan 0.000 0.279 51 P C -1.064 176.086 177.300 -0.249 0.000 1.239 51 P CA -0.221 62.775 63.100 -0.174 0.000 0.789 51 P CB 1.713 33.244 31.700 -0.281 0.000 0.933 52 V N 4.281 124.018 119.914 -0.295 0.000 2.459 52 V HA 0.396 4.516 4.120 0.000 0.000 0.295 52 V C 0.039 175.902 176.094 -0.384 0.000 1.029 52 V CA -0.329 61.887 62.300 -0.139 0.000 0.874 52 V CB 0.755 32.623 31.823 0.076 0.000 0.985 52 V HN 0.390 nan 8.190 nan 0.000 0.438 53 F N 2.204 122.185 119.950 0.052 0.000 2.541 53 F HA 0.512 5.039 4.527 -0.000 0.000 0.331 53 F C 1.388 177.202 175.800 0.023 0.000 1.057 53 F CA -0.743 57.273 58.000 0.027 0.000 0.975 53 F CB 1.187 40.192 39.000 0.008 0.000 1.246 53 F HN 0.325 nan 8.300 nan 0.000 0.484 54 N N -0.456 118.376 118.700 0.220 0.000 2.250 54 N HA -0.044 4.696 4.740 0.000 0.000 0.181 54 N C 0.381 175.949 175.510 0.098 0.000 1.017 54 N CA 1.051 54.172 53.050 0.118 0.000 0.866 54 N CB 0.109 38.643 38.487 0.080 0.000 0.985 54 N HN 0.724 nan 8.380 nan 0.000 0.429 55 T N -3.147 111.468 114.554 0.103 0.000 2.906 55 T HA 0.369 4.719 4.350 0.000 0.000 0.295 55 T C 1.274 175.976 174.700 0.003 0.000 1.061 55 T CA -0.771 61.354 62.100 0.042 0.000 1.000 55 T CB 1.680 70.559 68.868 0.018 0.000 1.103 55 T HN -0.242 nan 8.240 nan 0.000 0.486 56 V N 2.062 121.966 119.914 -0.018 0.000 2.392 56 V HA -0.099 4.021 4.120 0.000 0.000 0.249 56 V C 2.954 178.978 176.094 -0.116 0.000 1.059 56 V CA 2.160 64.424 62.300 -0.060 0.000 1.051 56 V CB -0.905 30.893 31.823 -0.041 0.000 0.658 56 V HN 0.939 nan 8.190 nan 0.000 0.455 57 R N 0.050 120.496 120.500 -0.089 0.000 2.081 57 R HA -0.179 4.161 4.340 0.000 0.000 0.235 57 R C 2.353 178.555 176.300 -0.163 0.000 1.131 57 R CA 1.855 57.893 56.100 -0.103 0.000 0.960 57 R CB -0.167 30.096 30.300 -0.062 0.000 0.856 57 R HN 0.672 nan 8.270 nan 0.000 0.436 58 E N -0.109 119.995 120.200 -0.161 0.000 2.110 58 E HA -0.198 4.152 4.350 0.000 0.000 0.193 58 E C 1.948 178.154 176.600 -0.656 0.000 0.988 58 E CA 1.131 57.400 56.400 -0.218 0.000 0.804 58 E CB -0.148 29.544 29.700 -0.013 0.000 0.745 58 E HN 0.421 nan 8.360 nan 0.000 0.458 59 A N 1.349 123.628 122.820 -0.902 0.000 1.877 59 A HA -0.129 4.191 4.320 0.000 0.000 0.216 59 A C 2.569 179.758 177.584 -0.659 0.000 1.186 59 A CA 1.181 52.388 52.037 -1.383 0.000 0.620 59 A CB -0.736 17.844 19.000 -0.700 0.000 0.822 59 A HN 0.124 nan 8.150 nan 0.000 0.443 60 V N -0.076 119.618 119.914 -0.368 0.000 2.469 60 V HA -0.251 3.869 4.120 0.000 0.000 0.251 60 V C 2.952 178.931 176.094 -0.191 0.000 1.064 60 V CA 1.888 64.057 62.300 -0.219 0.000 1.066 60 V CB -1.266 30.471 31.823 -0.144 0.000 0.667 60 V HN 0.639 nan 8.190 nan 0.000 0.461 61 A N 0.294 122.989 122.820 -0.209 0.000 1.825 61 A HA -0.034 4.286 4.320 0.000 0.000 0.214 61 A C 2.441 179.954 177.584 -0.118 0.000 1.206 61 A CA 1.772 53.729 52.037 -0.133 0.000 0.609 61 A CB -1.114 17.823 19.000 -0.105 0.000 0.851 61 A HN 0.568 nan 8.150 nan 0.000 0.445 62 A N -1.068 121.658 122.820 -0.157 0.000 2.084 62 A HA -0.090 4.230 4.320 0.000 0.000 0.221 62 A C 2.174 179.753 177.584 -0.008 0.000 1.161 62 A CA 2.780 54.797 52.037 -0.035 0.000 0.653 62 A CB -0.842 18.231 19.000 0.122 0.000 0.802 62 A HN 0.969 nan 8.150 nan 0.000 0.457 63 T N -6.892 107.613 114.554 -0.082 0.000 2.980 63 T HA 0.412 4.762 4.350 0.000 0.000 0.252 63 T C 1.381 176.057 174.700 -0.039 0.000 0.962 63 T CA 1.120 63.204 62.100 -0.026 0.000 0.932 63 T CB 0.012 68.874 68.868 -0.011 0.000 1.188 63 T HN 1.801 nan 8.240 nan 0.000 0.500 64 G N 2.023 110.781 108.800 -0.069 0.000 2.160 64 G HA2 0.014 3.974 3.960 0.000 0.000 0.251 64 G HA3 0.014 3.974 3.960 0.000 0.000 0.251 64 G C 0.383 175.254 174.900 -0.048 0.000 1.008 64 G CA 0.195 45.263 45.100 -0.054 0.000 0.724 64 G HN 1.272 nan 8.290 nan 0.000 0.514 65 A N -0.628 122.156 122.820 -0.058 0.000 2.386 65 A HA 0.737 5.057 4.320 0.000 0.000 0.246 65 A C 1.526 179.081 177.584 -0.048 0.000 1.089 65 A CA 1.460 53.469 52.037 -0.047 0.000 0.790 65 A CB 0.392 19.360 19.000 -0.053 0.000 1.042 65 A HN 1.656 nan 8.150 nan 0.000 0.497 66 T N -2.814 111.717 114.554 -0.038 0.000 3.016 66 T HA 0.576 4.926 4.350 0.000 0.000 0.271 66 T C 0.232 174.909 174.700 -0.038 0.000 0.968 66 T CA 0.624 62.701 62.100 -0.039 0.000 0.891 66 T CB -0.113 68.736 68.868 -0.031 0.000 1.149 66 T HN 1.579 nan 8.240 nan 0.000 0.524 67 A N 0.679 123.477 122.820 -0.036 0.000 2.401 67 A HA 0.853 5.173 4.320 0.000 0.000 0.310 67 A C -0.548 177.014 177.584 -0.036 0.000 1.075 67 A CA -0.758 51.257 52.037 -0.036 0.000 0.746 67 A CB 2.048 21.030 19.000 -0.029 0.000 1.277 67 A HN 0.275 nan 8.150 nan 0.000 0.425 68 S N 0.169 115.846 115.700 -0.039 0.000 2.538 68 S HA 0.609 5.079 4.470 0.000 0.000 0.288 68 S C -1.495 173.079 174.600 -0.043 0.000 1.108 68 S CA -0.432 57.747 58.200 -0.035 0.000 0.971 68 S CB 1.502 64.680 63.200 -0.037 0.000 1.041 68 S HN 1.610 nan 8.310 nan 0.000 0.483 69 V N 6.490 126.386 119.914 -0.030 0.000 2.435 69 V HA 0.627 4.747 4.120 0.000 0.000 0.290 69 V C -0.874 175.155 176.094 -0.109 0.000 1.030 69 V CA -0.702 61.549 62.300 -0.081 0.000 0.881 69 V CB 1.186 33.004 31.823 -0.008 0.000 0.983 69 V HN 0.877 nan 8.190 nan 0.000 0.445 70 I N 7.359 127.791 120.570 -0.230 0.000 2.339 70 I HA 0.370 4.540 4.170 0.000 0.000 0.290 70 I C -1.124 174.774 176.117 -0.365 0.000 0.994 70 I CA -0.336 60.856 61.300 -0.180 0.000 1.191 70 I CB 1.350 39.288 38.000 -0.102 0.000 1.343 70 I HN 0.615 nan 8.210 nan 0.000 0.458 71 Y N 5.627 125.978 120.300 0.085 0.000 2.557 71 Y HA 0.395 4.945 4.550 -0.000 0.000 0.352 71 Y C -0.238 175.720 175.900 0.096 0.000 0.918 71 Y CA -0.458 57.698 58.100 0.092 0.000 1.232 71 Y CB 0.842 39.380 38.460 0.131 0.000 1.235 71 Y HN 0.201 nan 8.280 nan 0.000 0.596 72 V N 3.637 123.645 119.914 0.157 0.000 2.459 72 V HA 0.403 4.523 4.120 0.000 0.000 0.295 72 V C -2.050 174.143 176.094 0.166 0.000 1.029 72 V CA -2.450 59.955 62.300 0.175 0.000 0.874 72 V CB 1.935 33.855 31.823 0.161 0.000 0.985 72 V HN 0.191 nan 8.190 nan 0.000 0.438 73 P HA -0.017 nan 4.420 nan 0.000 0.265 73 P C 0.777 178.101 177.300 0.039 0.000 1.187 73 P CA 0.423 63.608 63.100 0.143 0.000 0.766 73 P CB 0.795 32.619 31.700 0.207 0.000 0.820 74 A N 5.832 128.630 122.820 -0.035 0.000 1.906 74 A HA -0.216 4.104 4.320 0.000 0.000 0.222 74 A C -0.321 177.141 177.584 -0.203 0.000 1.282 74 A CA 2.520 54.501 52.037 -0.094 0.000 0.675 74 A CB -2.737 16.210 19.000 -0.088 0.000 0.838 74 A HN 0.476 nan 8.150 nan 0.000 0.469 75 P HA -0.161 nan 4.420 nan 0.000 0.217 75 P C 0.551 177.413 177.300 -0.729 0.000 1.148 75 P CA 1.385 64.092 63.100 -0.655 0.000 0.834 75 P CB -0.179 30.920 31.700 -1.002 0.000 0.783 76 F N -4.029 115.923 119.950 0.003 0.000 2.661 76 F HA 0.256 4.783 4.527 -0.000 0.000 0.306 76 F C 2.001 177.800 175.800 -0.000 0.000 1.094 76 F CA -0.493 57.509 58.000 0.004 0.000 1.254 76 F CB -1.319 37.688 39.000 0.011 0.000 1.040 76 F HN -0.055 nan 8.300 nan 0.000 0.562 77 C N 0.910 120.250 119.300 0.067 0.000 2.446 77 C HA -0.151 4.309 4.460 0.000 0.000 0.277 77 C C 3.017 178.023 174.990 0.027 0.000 1.275 77 C CA 1.393 60.440 59.018 0.049 0.000 1.727 77 C CB -0.699 27.042 27.740 0.002 0.000 2.010 77 C HN 0.610 nan 8.230 nan 0.000 0.486 78 K N 0.476 120.880 120.400 0.007 0.000 2.097 78 K HA -0.222 4.098 4.320 0.000 0.000 0.206 78 K C 1.613 178.224 176.600 0.018 0.000 1.049 78 K CA 2.339 58.626 56.287 -0.000 0.000 0.933 78 K CB -0.401 32.092 32.500 -0.013 0.000 0.717 78 K HN 0.536 nan 8.250 nan 0.000 0.442 79 D N 0.152 120.581 120.400 0.047 0.000 2.097 79 D HA -0.145 4.495 4.640 0.000 0.000 0.197 79 D C 1.930 178.257 176.300 0.044 0.000 0.984 79 D CA 1.911 55.944 54.000 0.054 0.000 0.826 79 D CB -0.058 40.798 40.800 0.095 0.000 0.973 79 D HN 0.331 nan 8.370 nan 0.000 0.460 80 S N -0.289 115.447 115.700 0.059 0.000 2.383 80 S HA -0.107 4.363 4.470 0.000 0.000 0.227 80 S C 2.335 176.944 174.600 0.015 0.000 1.026 80 S CA 0.703 58.928 58.200 0.041 0.000 0.981 80 S CB -0.757 62.479 63.200 0.060 0.000 0.818 80 S HN 0.381 nan 8.310 nan 0.000 0.472 81 I N 1.523 122.097 120.570 0.006 0.000 2.179 81 I HA -0.166 4.004 4.170 0.000 0.000 0.242 81 I C 2.402 178.510 176.117 -0.015 0.000 1.088 81 I CA 1.368 62.659 61.300 -0.014 0.000 1.357 81 I CB -0.461 37.525 38.000 -0.024 0.000 1.051 81 I HN 0.280 nan 8.210 nan 0.000 0.409 82 L N 0.300 121.517 121.223 -0.008 0.000 2.141 82 L HA -0.196 4.144 4.340 0.000 0.000 0.209 82 L C 2.555 179.419 176.870 -0.010 0.000 1.094 82 L CA 1.172 56.005 54.840 -0.011 0.000 0.763 82 L CB -0.551 41.504 42.059 -0.007 0.000 0.908 82 L HN 0.303 nan 8.230 nan 0.000 0.437 83 E N 0.539 120.737 120.200 -0.003 0.000 2.106 83 E HA -0.230 4.120 4.350 0.000 0.000 0.192 83 E C 2.218 178.807 176.600 -0.017 0.000 0.984 83 E CA 1.108 57.505 56.400 -0.006 0.000 0.806 83 E CB 0.062 29.763 29.700 0.002 0.000 0.750 83 E HN 0.462 nan 8.360 nan 0.000 0.458 84 A N 1.377 124.186 122.820 -0.019 0.000 1.855 84 A HA -0.144 4.176 4.320 0.000 0.000 0.215 84 A C 2.185 179.750 177.584 -0.033 0.000 1.191 84 A CA 1.335 53.355 52.037 -0.029 0.000 0.613 84 A CB -0.723 18.259 19.000 -0.030 0.000 0.829 84 A HN 0.332 nan 8.150 nan 0.000 0.442 85 I N 0.093 120.644 120.570 -0.030 0.000 2.145 85 I HA -0.307 3.863 4.170 0.000 0.000 0.244 85 I C 2.292 178.391 176.117 -0.030 0.000 1.075 85 I CA 2.073 63.354 61.300 -0.032 0.000 1.332 85 I CB -0.479 37.504 38.000 -0.030 0.000 1.033 85 I HN 0.391 nan 8.210 nan 0.000 0.410 86 D N 1.000 121.385 120.400 -0.026 0.000 2.224 86 D HA -0.076 4.564 4.640 0.000 0.000 0.205 86 D C 1.851 178.133 176.300 -0.030 0.000 0.965 86 D CA 1.138 55.123 54.000 -0.025 0.000 0.852 86 D CB 0.247 41.035 40.800 -0.019 0.000 0.947 86 D HN 0.330 nan 8.370 nan 0.000 0.494 87 A N -0.596 122.203 122.820 -0.035 0.000 2.278 87 A HA 0.449 4.769 4.320 0.000 0.000 0.212 87 A C 1.490 179.045 177.584 -0.049 0.000 1.213 87 A CA 0.800 52.810 52.037 -0.045 0.000 0.840 87 A CB -0.289 18.677 19.000 -0.056 0.000 0.866 87 A HN 0.325 nan 8.150 nan 0.000 0.489 88 G N -0.378 108.397 108.800 -0.042 0.000 2.171 88 G HA2 -0.166 3.794 3.960 0.000 0.000 0.238 88 G HA3 -0.166 3.794 3.960 0.000 0.000 0.238 88 G C -0.112 174.761 174.900 -0.045 0.000 1.039 88 G CA -0.005 45.070 45.100 -0.041 0.000 0.759 88 G HN 0.274 nan 8.290 nan 0.000 0.501 89 I N -0.079 120.464 120.570 -0.046 0.000 2.441 89 I HA 0.230 4.400 4.170 0.000 0.000 0.287 89 I C 1.346 177.437 176.117 -0.043 0.000 1.049 89 I CA 0.156 61.428 61.300 -0.047 0.000 1.381 89 I CB 1.421 39.392 38.000 -0.047 0.000 1.409 89 I HN 0.183 nan 8.210 nan 0.000 0.523 90 K N 4.635 125.010 120.400 -0.042 0.000 2.352 90 K HA 0.169 4.489 4.320 0.000 0.000 0.194 90 K C -0.224 176.349 176.600 -0.045 0.000 1.038 90 K CA 0.248 56.510 56.287 -0.041 0.000 1.023 90 K CB 0.293 32.771 32.500 -0.037 0.000 0.840 90 K HN 0.298 nan 8.250 nan 0.000 0.519 91 L N 1.229 122.425 121.223 -0.045 0.000 2.406 91 L HA 0.487 4.827 4.340 0.000 0.000 0.272 91 L C -1.625 175.214 176.870 -0.052 0.000 0.980 91 L CA -0.705 54.105 54.840 -0.050 0.000 0.831 91 L CB 1.366 43.397 42.059 -0.046 0.000 1.253 91 L HN -0.028 nan 8.230 nan 0.000 0.406 92 I N 5.992 126.526 120.570 -0.060 0.000 2.406 92 I HA 0.460 4.630 4.170 0.000 0.000 0.290 92 I C -0.859 175.211 176.117 -0.078 0.000 0.999 92 I CA -0.616 60.645 61.300 -0.065 0.000 1.124 92 I CB 1.870 39.833 38.000 -0.062 0.000 1.289 92 I HN 0.364 nan 8.210 nan 0.000 0.441 93 I N 5.218 125.735 120.570 -0.088 0.000 2.382 93 I HA 0.271 4.441 4.170 0.000 0.000 0.285 93 I C -0.194 175.833 176.117 -0.150 0.000 1.007 93 I CA -0.338 60.898 61.300 -0.108 0.000 1.142 93 I CB 1.425 39.367 38.000 -0.097 0.000 1.289 93 I HN 0.473 nan 8.210 nan 0.000 0.453 94 T N 6.674 121.140 114.554 -0.147 0.000 2.770 94 T HA 0.396 4.746 4.350 0.000 0.000 0.297 94 T C 1.612 176.201 174.700 -0.185 0.000 0.997 94 T CA -0.374 61.625 62.100 -0.168 0.000 0.949 94 T CB 1.648 70.445 68.868 -0.119 0.000 0.941 94 T HN 0.227 nan 8.240 nan 0.000 0.457 95 I N 1.397 121.806 120.570 -0.269 0.000 2.480 95 I HA -0.018 4.152 4.170 0.000 0.000 0.251 95 I C 1.518 177.569 176.117 -0.111 0.000 1.124 95 I CA 0.542 61.715 61.300 -0.212 0.000 1.444 95 I CB -1.495 36.322 38.000 -0.307 0.000 1.098 95 I HN 0.505 nan 8.210 nan 0.000 0.428 96 T N 3.806 118.302 114.554 -0.096 0.000 2.781 96 T HA -0.137 4.213 4.350 0.000 0.000 0.270 96 T C 0.539 175.217 174.700 -0.037 0.000 1.022 96 T CA 0.675 62.754 62.100 -0.034 0.000 1.144 96 T CB 0.425 69.277 68.868 -0.027 0.000 1.039 96 T HN 0.207 nan 8.240 nan 0.000 0.494 97 E N 1.310 121.501 120.200 -0.015 0.000 2.195 97 E HA 0.478 4.828 4.350 0.000 0.000 0.271 97 E C 0.790 177.378 176.600 -0.020 0.000 0.923 97 E CA 0.045 56.433 56.400 -0.020 0.000 0.790 97 E CB 1.399 31.098 29.700 -0.001 0.000 1.155 97 E HN 0.889 nan 8.360 nan 0.000 0.402 98 G N 4.114 112.897 108.800 -0.029 0.000 2.144 98 G HA2 -0.198 3.762 3.960 0.000 0.000 0.218 98 G HA3 -0.198 3.762 3.960 0.000 0.000 0.218 98 G C 0.310 175.182 174.900 -0.047 0.000 0.988 98 G CA 0.051 45.131 45.100 -0.033 0.000 0.659 98 G HN 0.489 nan 8.290 nan 0.000 0.522 99 I N 1.831 122.370 120.570 -0.051 0.000 2.533 99 I HA 0.179 4.349 4.170 0.000 0.000 0.284 99 I C -1.478 174.606 176.117 -0.055 0.000 1.109 99 I CA -1.667 59.598 61.300 -0.058 0.000 1.412 99 I CB 0.673 38.639 38.000 -0.057 0.000 1.396 99 I HN -0.099 nan 8.210 nan 0.000 0.543 100 P HA -0.020 nan 4.420 nan 0.000 0.262 100 P C 0.792 178.064 177.300 -0.046 0.000 1.182 100 P CA 0.282 63.352 63.100 -0.050 0.000 0.761 100 P CB 0.466 32.134 31.700 -0.052 0.000 0.795 101 T N 2.629 117.158 114.554 -0.042 0.000 2.699 101 T HA -0.180 4.170 4.350 0.000 0.000 0.268 101 T C 1.662 176.338 174.700 -0.040 0.000 1.036 101 T CA 1.297 63.372 62.100 -0.042 0.000 1.147 101 T CB -0.518 68.328 68.868 -0.038 0.000 0.862 101 T HN 0.352 nan 8.240 nan 0.000 0.446 102 L N 0.608 121.810 121.223 -0.036 0.000 2.201 102 L HA -0.105 4.235 4.340 0.000 0.000 0.212 102 L C 2.313 179.162 176.870 -0.035 0.000 1.105 102 L CA 0.980 55.800 54.840 -0.033 0.000 0.775 102 L CB -0.449 41.593 42.059 -0.030 0.000 0.913 102 L HN 0.184 nan 8.230 nan 0.000 0.440 103 D N -0.575 119.802 120.400 -0.039 0.000 2.123 103 D HA -0.152 4.488 4.640 0.000 0.000 0.200 103 D C 2.258 178.534 176.300 -0.040 0.000 0.976 103 D CA 0.982 54.959 54.000 -0.038 0.000 0.831 103 D CB 0.029 40.803 40.800 -0.042 0.000 0.974 103 D HN 0.110 nan 8.370 nan 0.000 0.469 104 M N 0.382 119.955 119.600 -0.046 0.000 2.159 104 M HA -0.061 4.419 4.480 0.000 0.000 0.263 104 M C 2.297 178.568 176.300 -0.048 0.000 1.063 104 M CA 0.707 55.977 55.300 -0.051 0.000 1.110 104 M CB -0.929 31.635 32.600 -0.059 0.000 1.374 104 M HN 0.079 nan 8.290 nan 0.000 0.411 105 L N -0.456 120.741 121.223 -0.044 0.000 2.042 105 L HA -0.251 4.089 4.340 0.000 0.000 0.210 105 L C 2.134 178.982 176.870 -0.036 0.000 1.076 105 L CA 1.489 56.305 54.840 -0.040 0.000 0.749 105 L CB -0.350 41.688 42.059 -0.035 0.000 0.893 105 L HN 0.253 nan 8.230 nan 0.000 0.432 106 T N -1.340 113.194 114.554 -0.033 0.000 2.851 106 T HA -0.116 4.234 4.350 0.000 0.000 0.262 106 T C 1.857 176.538 174.700 -0.032 0.000 1.043 106 T CA 1.272 63.355 62.100 -0.030 0.000 1.140 106 T CB -0.010 68.843 68.868 -0.025 0.000 0.872 106 T HN 0.148 nan 8.240 nan 0.000 0.446 107 V N 1.724 121.616 119.914 -0.035 0.000 2.343 107 V HA -0.167 3.953 4.120 0.000 0.000 0.247 107 V C 2.531 178.600 176.094 -0.042 0.000 1.051 107 V CA 1.660 63.938 62.300 -0.037 0.000 1.036 107 V CB -0.442 31.357 31.823 -0.040 0.000 0.654 107 V HN 0.317 nan 8.190 nan 0.000 0.451 108 K N 0.402 120.773 120.400 -0.047 0.000 2.032 108 K HA -0.153 4.167 4.320 0.000 0.000 0.209 108 K C 1.890 178.462 176.600 -0.046 0.000 1.048 108 K CA 2.017 58.273 56.287 -0.052 0.000 0.927 108 K CB -0.958 31.509 32.500 -0.055 0.000 0.712 108 K HN 0.261 nan 8.250 nan 0.000 0.441 109 V N 1.113 121.003 119.914 -0.039 0.000 2.282 109 V HA -0.275 3.845 4.120 0.000 0.000 0.249 109 V C 2.406 178.480 176.094 -0.033 0.000 1.057 109 V CA 2.313 64.592 62.300 -0.035 0.000 1.032 109 V CB -0.583 31.223 31.823 -0.030 0.000 0.645 109 V HN 0.391 nan 8.190 nan 0.000 0.447 110 K N 0.072 120.453 120.400 -0.032 0.000 2.097 110 K HA -0.093 4.227 4.320 0.000 0.000 0.205 110 K C 1.873 178.452 176.600 -0.034 0.000 1.050 110 K CA 1.444 57.712 56.287 -0.030 0.000 0.938 110 K CB -0.529 31.954 32.500 -0.027 0.000 0.718 110 K HN 0.412 nan 8.250 nan 0.000 0.442 111 L N 0.517 121.717 121.223 -0.040 0.000 1.989 111 L HA -0.236 4.104 4.340 0.000 0.000 0.211 111 L C 1.879 178.723 176.870 -0.044 0.000 1.071 111 L CA 1.767 56.580 54.840 -0.044 0.000 0.749 111 L CB -0.538 41.490 42.059 -0.053 0.000 0.890 111 L HN 0.218 nan 8.230 nan 0.000 0.431 112 D N -0.522 119.851 120.400 -0.045 0.000 2.097 112 D HA -0.232 4.408 4.640 0.000 0.000 0.195 112 D C 2.051 178.329 176.300 -0.036 0.000 0.989 112 D CA 1.253 55.227 54.000 -0.043 0.000 0.827 112 D CB -0.160 40.613 40.800 -0.044 0.000 0.966 112 D HN 0.373 nan 8.370 nan 0.000 0.456 113 E N 0.522 120.703 120.200 -0.033 0.000 2.077 113 E HA -0.131 4.219 4.350 0.000 0.000 0.193 113 E C 1.466 178.049 176.600 -0.028 0.000 0.989 113 E CA 1.122 57.505 56.400 -0.028 0.000 0.800 113 E CB -0.022 29.663 29.700 -0.025 0.000 0.746 113 E HN 0.159 nan 8.360 nan 0.000 0.452 114 A N 0.077 122.880 122.820 -0.029 0.000 2.278 114 A HA 0.289 4.609 4.320 0.000 0.000 0.212 114 A C 1.536 179.101 177.584 -0.031 0.000 1.213 114 A CA 0.843 52.863 52.037 -0.029 0.000 0.840 114 A CB -0.375 18.607 19.000 -0.029 0.000 0.866 114 A HN 0.458 nan 8.150 nan 0.000 0.489 115 G N -1.058 107.722 108.800 -0.034 0.000 2.179 115 G HA2 -0.199 3.761 3.960 0.000 0.000 0.257 115 G HA3 -0.199 3.761 3.960 0.000 0.000 0.257 115 G C 0.161 175.038 174.900 -0.040 0.000 1.010 115 G CA 0.397 45.476 45.100 -0.036 0.000 0.736 115 G HN 0.739 nan 8.290 nan 0.000 0.513 116 V N -0.397 119.491 119.914 -0.042 0.000 2.716 116 V HA 0.719 4.839 4.120 0.000 0.000 0.304 116 V C 0.709 176.771 176.094 -0.054 0.000 1.053 116 V CA -0.793 61.479 62.300 -0.046 0.000 0.984 116 V CB 1.787 33.583 31.823 -0.044 0.000 1.021 116 V HN 0.465 nan 8.190 nan 0.000 0.467 117 R N 3.240 123.705 120.500 -0.058 0.000 2.393 117 R HA 0.679 5.019 4.340 0.000 0.000 0.310 117 R C -0.856 175.402 176.300 -0.071 0.000 0.968 117 R CA -0.249 55.811 56.100 -0.067 0.000 0.867 117 R CB 1.151 31.409 30.300 -0.069 0.000 1.124 117 R HN 0.779 nan 8.270 nan 0.000 0.450 118 M N 5.937 125.489 119.600 -0.080 0.000 2.263 118 M HA 0.449 4.929 4.480 0.000 0.000 0.295 118 M C -1.474 174.767 176.300 -0.097 0.000 1.028 118 M CA -0.859 54.391 55.300 -0.084 0.000 0.921 118 M CB 1.448 34.000 32.600 -0.080 0.000 1.601 118 M HN 0.502 nan 8.290 nan 0.000 0.440 119 I N 4.266 124.777 120.570 -0.098 0.000 2.339 119 I HA 0.763 4.933 4.170 0.000 0.000 0.290 119 I C 0.637 176.686 176.117 -0.112 0.000 0.994 119 I CA 0.114 61.350 61.300 -0.107 0.000 1.191 119 I CB 0.335 38.278 38.000 -0.095 0.000 1.343 119 I HN 0.956 nan 8.210 nan 0.000 0.458 120 G N 8.852 117.577 108.800 -0.124 0.000 2.318 120 G HA2 -0.017 3.943 3.960 0.000 0.000 0.367 120 G HA3 -0.017 3.943 3.960 0.000 0.000 0.367 120 G C -3.284 171.541 174.900 -0.126 0.000 1.260 120 G CA -0.762 44.262 45.100 -0.128 0.000 1.055 120 G HN 0.392 nan 8.290 nan 0.000 0.484 121 P HA 0.364 nan 4.420 nan 0.000 0.306 121 P C 0.205 177.432 177.300 -0.122 0.000 1.309 121 P CA 0.221 63.253 63.100 -0.112 0.000 0.759 121 P CB 0.508 32.153 31.700 -0.093 0.000 1.314 122 N N -2.232 116.404 118.700 -0.107 0.000 2.727 122 N HA -0.150 4.590 4.740 0.000 0.000 0.251 122 N C -0.948 174.484 175.510 -0.131 0.000 1.040 122 N CA 0.650 53.636 53.050 -0.106 0.000 0.712 122 N CB -1.858 36.556 38.487 -0.121 0.000 0.912 122 N HN 0.758 nan 8.380 nan 0.000 0.545 123 C N -2.058 117.177 119.300 -0.109 0.000 3.171 123 C HA 0.787 5.247 4.460 0.000 0.000 0.308 123 C C -1.142 173.812 174.990 -0.061 0.000 1.334 123 C CA -0.978 57.980 59.018 -0.100 0.000 1.473 123 C CB 1.627 29.300 27.740 -0.112 0.000 1.866 123 C HN 0.222 nan 8.230 nan 0.000 0.465 124 P HA 0.253 nan 4.420 nan 0.000 0.219 124 P C 0.826 178.138 177.300 0.021 0.000 1.150 124 P CA 2.322 65.440 63.100 0.031 0.000 0.814 124 P CB 0.177 31.930 31.700 0.089 0.000 0.787 125 G N -1.393 107.402 108.800 -0.008 0.000 2.297 125 G HA2 0.024 3.984 3.960 0.000 0.000 0.209 125 G HA3 0.024 3.984 3.960 0.000 0.000 0.209 125 G C -1.679 173.213 174.900 -0.012 0.000 1.267 125 G CA -0.357 44.728 45.100 -0.024 0.000 1.127 125 G HN 0.118 nan 8.290 nan 0.000 0.498 126 V N 0.680 120.579 119.914 -0.024 0.000 2.760 126 V HA 0.786 4.906 4.120 0.000 0.000 0.309 126 V C -0.293 175.766 176.094 -0.059 0.000 1.077 126 V CA -0.496 61.788 62.300 -0.026 0.000 0.910 126 V CB 1.760 33.564 31.823 -0.032 0.000 1.008 126 V HN 0.969 nan 8.190 nan 0.000 0.424 127 I N 2.545 123.069 120.570 -0.077 0.000 2.619 127 I HA 0.559 4.729 4.170 0.000 0.000 0.292 127 I C -0.720 175.343 176.117 -0.090 0.000 1.100 127 I CA -0.037 61.168 61.300 -0.159 0.000 1.043 127 I CB 2.605 40.378 38.000 -0.378 0.000 1.239 127 I HN 0.616 nan 8.210 nan 0.000 0.420 128 T N 7.979 122.506 114.554 -0.046 0.000 2.977 128 T HA 0.383 4.733 4.350 0.000 0.000 0.346 128 T C -2.584 172.164 174.700 0.080 0.000 1.140 128 T CA -1.091 61.029 62.100 0.033 0.000 1.040 128 T CB 1.054 69.957 68.868 0.059 0.000 1.046 128 T HN 0.305 nan 8.240 nan 0.000 0.494 129 P HA 0.082 nan 4.420 nan 0.000 0.257 129 P C 1.129 178.552 177.300 0.205 0.000 1.162 129 P CA 1.345 64.553 63.100 0.181 0.000 0.762 129 P CB 0.241 32.038 31.700 0.162 0.000 0.753 130 G N 3.311 112.271 108.800 0.266 0.000 2.383 130 G HA2 -0.305 3.655 3.960 0.000 0.000 0.229 130 G HA3 -0.305 3.655 3.960 0.000 0.000 0.229 130 G C 0.996 175.939 174.900 0.072 0.000 1.089 130 G CA 0.359 45.501 45.100 0.070 0.000 0.640 130 G HN 0.538 nan 8.290 nan 0.000 0.510 131 E N -1.289 119.010 120.200 0.165 0.000 2.175 131 E HA 0.378 4.728 4.350 0.000 0.000 0.195 131 E C 0.568 177.288 176.600 0.201 0.000 0.934 131 E CA 0.748 57.228 56.400 0.133 0.000 0.870 131 E CB 0.865 30.620 29.700 0.092 0.000 0.838 131 E HN 0.403 nan 8.360 nan 0.000 0.474 132 C N 0.968 120.402 119.300 0.223 0.000 2.783 132 C HA 0.473 4.933 4.460 0.000 0.000 0.312 132 C C -1.559 173.434 174.990 0.006 0.000 1.182 132 C CA -0.669 58.442 59.018 0.154 0.000 1.432 132 C CB 1.065 28.849 27.740 0.075 0.000 1.933 132 C HN 0.127 nan 8.230 nan 0.000 0.473 133 K N 4.933 125.297 120.400 -0.060 0.000 2.545 133 K HA 0.715 5.035 4.320 0.000 0.000 0.252 133 K C -1.603 174.954 176.600 -0.072 0.000 0.948 133 K CA -0.362 55.782 56.287 -0.239 0.000 0.827 133 K CB 1.001 33.132 32.500 -0.616 0.000 1.128 133 K HN 0.710 nan 8.250 nan 0.000 0.429 134 I N 3.594 124.135 120.570 -0.048 0.000 2.493 134 I HA 0.513 4.683 4.170 0.000 0.000 0.279 134 I C 0.134 176.263 176.117 0.020 0.000 1.045 134 I CA -0.460 60.851 61.300 0.018 0.000 1.106 134 I CB 1.761 39.765 38.000 0.007 0.000 1.216 134 I HN 0.872 nan 8.210 nan 0.000 0.459 135 G N 4.916 113.769 108.800 0.088 0.000 2.350 135 G HA2 0.094 4.054 3.960 0.000 0.000 0.282 135 G HA3 0.094 4.054 3.960 0.000 0.000 0.282 135 G C -0.085 174.874 174.900 0.099 0.000 1.314 135 G CA -0.391 44.757 45.100 0.079 0.000 0.915 135 G HN 0.596 nan 8.290 nan 0.000 0.499 136 I N -1.395 119.183 120.570 0.014 0.000 3.941 136 I HA 0.291 4.461 4.170 0.000 0.000 0.321 136 I C 1.082 177.283 176.117 0.141 0.000 1.284 136 I CA -0.012 61.269 61.300 -0.032 0.000 1.226 136 I CB 0.240 38.074 38.000 -0.277 0.000 1.045 136 I HN 0.520 nan 8.210 nan 0.000 0.420 137 Q N 4.273 124.146 119.800 0.122 0.000 2.386 137 Q HA 0.156 4.496 4.340 0.000 0.000 0.282 137 Q C -2.374 173.569 176.000 -0.095 0.000 1.050 137 Q CA -1.423 54.394 55.803 0.024 0.000 0.918 137 Q CB -0.576 28.238 28.738 0.126 0.000 1.266 137 Q HN 0.208 nan 8.270 nan 0.000 0.423 138 P HA 0.078 nan 4.420 nan 0.000 0.279 138 P C 0.654 177.767 177.300 -0.312 0.000 1.318 138 P CA 0.116 63.012 63.100 -0.340 0.000 0.819 138 P CB 0.481 31.876 31.700 -0.507 0.000 0.927 139 G N 3.541 112.263 108.800 -0.131 0.000 2.485 139 G HA2 -0.273 3.687 3.960 0.000 0.000 0.221 139 G HA3 -0.273 3.687 3.960 0.000 0.000 0.221 139 G C 0.958 176.029 174.900 0.286 0.000 1.115 139 G CA 0.721 45.886 45.100 0.109 0.000 0.751 139 G HN 0.697 nan 8.290 nan 0.000 0.567 140 H N -0.329 118.862 119.070 0.202 0.000 2.566 140 H HA 0.314 4.870 4.556 0.000 0.000 0.280 140 H C 1.643 176.990 175.328 0.032 0.000 1.042 140 H CA 0.253 56.377 56.048 0.127 0.000 1.168 140 H CB -0.520 29.288 29.762 0.077 0.000 1.340 140 H HN 0.508 nan 8.280 nan 0.000 0.597 141 I N -3.534 116.995 120.570 -0.068 0.000 4.154 141 I HA 0.347 4.517 4.170 0.000 0.000 0.334 141 I C -0.463 175.537 176.117 -0.196 0.000 1.371 141 I CA -0.650 60.576 61.300 -0.124 0.000 1.110 141 I CB 0.182 38.027 38.000 -0.259 0.000 1.085 141 I HN 0.025 nan 8.210 nan 0.000 0.398 142 H N 2.429 121.542 119.070 0.073 0.000 2.559 142 H HA 0.736 5.292 4.556 0.000 0.000 0.343 142 H C -0.539 174.856 175.328 0.112 0.000 1.209 142 H CA -0.759 55.343 56.048 0.091 0.000 1.287 142 H CB 1.129 30.944 29.762 0.088 0.000 1.650 142 H HN 0.142 nan 8.280 nan 0.000 0.567 143 K N 0.154 120.700 120.400 0.244 0.000 2.561 143 K HA 0.359 4.679 4.320 0.000 0.000 0.254 143 K C -3.398 173.293 176.600 0.152 0.000 0.942 143 K CA -1.980 54.409 56.287 0.170 0.000 0.818 143 K CB 1.976 34.549 32.500 0.122 0.000 1.306 143 K HN 0.227 nan 8.250 nan 0.000 0.435 144 P HA 0.025 nan 4.420 nan 0.000 0.259 144 P C -0.387 176.974 177.300 0.103 0.000 1.163 144 P CA 0.635 63.800 63.100 0.107 0.000 0.760 144 P CB 0.778 32.528 31.700 0.084 0.000 0.762 145 G N 2.871 111.734 108.800 0.105 0.000 2.694 145 G HA2 0.385 4.345 3.960 0.000 0.000 0.246 145 G HA3 0.385 4.345 3.960 0.000 0.000 0.246 145 G C -0.609 174.347 174.900 0.093 0.000 1.205 145 G CA -0.680 44.486 45.100 0.109 0.000 0.891 145 G HN 0.398 nan 8.290 nan 0.000 0.515 146 K N -0.858 119.601 120.400 0.098 0.000 2.438 146 K HA 0.537 4.857 4.320 0.000 0.000 0.206 146 K C -0.290 176.299 176.600 -0.018 0.000 1.081 146 K CA -0.096 56.222 56.287 0.052 0.000 1.053 146 K CB 1.355 33.898 32.500 0.072 0.000 0.908 146 K HN 0.202 nan 8.250 nan 0.000 0.556 147 V N 1.563 121.463 119.914 -0.023 0.000 2.472 147 V HA 0.572 4.692 4.120 0.000 0.000 0.290 147 V C 0.362 176.347 176.094 -0.181 0.000 1.037 147 V CA -0.843 61.383 62.300 -0.124 0.000 0.908 147 V CB 1.484 33.246 31.823 -0.103 0.000 0.985 147 V HN 0.328 nan 8.190 nan 0.000 0.454 148 G N 4.083 112.624 108.800 -0.432 0.000 2.388 148 G HA2 0.777 4.737 3.960 0.000 0.000 0.330 148 G HA3 0.777 4.737 3.960 0.000 0.000 0.330 148 G C -1.006 173.575 174.900 -0.531 0.000 1.142 148 G CA -0.543 44.090 45.100 -0.779 0.000 0.908 148 G HN 0.629 nan 8.290 nan 0.000 0.473 149 I N 1.090 121.599 120.570 -0.103 0.000 2.498 149 I HA 0.421 4.591 4.170 0.000 0.000 0.290 149 I C -0.498 175.790 176.117 0.284 0.000 1.032 149 I CA -1.220 60.127 61.300 0.078 0.000 1.073 149 I CB 2.456 40.510 38.000 0.091 0.000 1.251 149 I HN 0.285 nan 8.210 nan 0.000 0.426 150 V N 2.104 122.196 119.914 0.298 0.000 2.487 150 V HA 0.785 4.905 4.120 0.000 0.000 0.298 150 V C -0.267 176.023 176.094 0.326 0.000 1.028 150 V CA -0.462 62.042 62.300 0.341 0.000 0.860 150 V CB 1.360 33.464 31.823 0.469 0.000 0.991 150 V HN 0.776 nan 8.190 nan 0.000 0.427 151 S N 2.574 118.416 115.700 0.237 0.000 2.541 151 S HA 0.549 5.019 4.470 0.000 0.000 0.271 151 S C 0.445 175.095 174.600 0.084 0.000 1.133 151 S CA -0.749 57.574 58.200 0.205 0.000 0.876 151 S CB 2.384 65.664 63.200 0.132 0.000 1.105 151 S HN 0.796 nan 8.310 nan 0.000 0.470 152 R N 1.016 121.570 120.500 0.090 0.000 2.161 152 R HA 0.148 4.488 4.340 0.000 0.000 0.213 152 R C 0.568 176.850 176.300 -0.030 0.000 1.055 152 R CA 0.422 56.496 56.100 -0.044 0.000 0.996 152 R CB 0.085 30.373 30.300 -0.020 0.000 0.901 152 R HN 0.472 nan 8.270 nan 0.000 0.456 153 S N -1.012 114.733 115.700 0.075 0.000 2.525 153 S HA 0.382 4.852 4.470 0.000 0.000 0.290 153 S C 0.925 175.514 174.600 -0.018 0.000 1.152 153 S CA -0.711 57.560 58.200 0.118 0.000 1.072 153 S CB 1.821 65.098 63.200 0.129 0.000 1.027 153 S HN 0.260 nan 8.310 nan 0.000 0.500 154 G N 2.021 110.769 108.800 -0.087 0.000 2.439 154 G HA2 -0.094 3.866 3.960 0.000 0.000 0.212 154 G HA3 -0.094 3.866 3.960 0.000 0.000 0.212 154 G C 1.465 175.930 174.900 -0.726 0.000 1.199 154 G CA 1.034 45.962 45.100 -0.286 0.000 0.807 154 G HN 0.855 nan 8.290 nan 0.000 0.537 155 T N 0.592 114.794 114.554 -0.585 0.000 2.720 155 T HA -0.069 4.281 4.350 0.000 0.000 0.268 155 T C 2.417 176.936 174.700 -0.302 0.000 1.037 155 T CA 1.133 62.889 62.100 -0.574 0.000 1.144 155 T CB -0.453 68.306 68.868 -0.182 0.000 0.864 155 T HN 0.113 nan 8.240 nan 0.000 0.444 156 L N 0.906 122.046 121.223 -0.138 0.000 2.127 156 L HA -0.129 4.211 4.340 0.000 0.000 0.211 156 L C 3.093 179.961 176.870 -0.004 0.000 1.089 156 L CA 1.607 56.440 54.840 -0.013 0.000 0.757 156 L CB -1.077 41.028 42.059 0.078 0.000 0.899 156 L HN 0.389 nan 8.230 nan 0.000 0.434 157 T N -1.191 113.328 114.554 -0.059 0.000 2.708 157 T HA -0.205 4.145 4.350 0.000 0.000 0.266 157 T C 1.673 176.487 174.700 0.191 0.000 1.037 157 T CA 1.340 63.476 62.100 0.061 0.000 1.146 157 T CB -0.292 68.621 68.868 0.074 0.000 0.865 157 T HN 0.222 nan 8.240 nan 0.000 0.435 158 Y N 1.925 122.255 120.300 0.050 0.000 2.256 158 Y HA -0.030 4.520 4.550 0.000 0.000 0.288 158 Y C 2.492 178.389 175.900 -0.004 0.000 1.155 158 Y CA -0.148 57.957 58.100 0.008 0.000 1.203 158 Y CB -0.885 37.579 38.460 0.007 0.000 0.980 158 Y HN 0.247 nan 8.280 nan 0.000 0.530 159 E N 0.110 120.396 120.200 0.143 0.000 2.015 159 E HA -0.149 4.201 4.350 0.000 0.000 0.191 159 E C 2.523 179.147 176.600 0.039 0.000 0.991 159 E CA 1.184 57.623 56.400 0.065 0.000 0.802 159 E CB -0.604 29.105 29.700 0.015 0.000 0.759 159 E HN 0.362 nan 8.360 nan 0.000 0.447 160 A N 1.259 124.102 122.820 0.038 0.000 1.908 160 A HA -0.160 4.160 4.320 0.000 0.000 0.218 160 A C 2.649 180.263 177.584 0.049 0.000 1.181 160 A CA 1.570 53.620 52.037 0.022 0.000 0.627 160 A CB -0.829 18.192 19.000 0.035 0.000 0.818 160 A HN 0.127 nan 8.150 nan 0.000 0.445 161 V N 0.243 120.212 119.914 0.091 0.000 2.233 161 V HA -0.323 3.797 4.120 0.000 0.000 0.247 161 V C 2.604 178.722 176.094 0.040 0.000 1.050 161 V CA 2.711 65.061 62.300 0.084 0.000 1.010 161 V CB -0.649 31.198 31.823 0.040 0.000 0.637 161 V HN 0.747 nan 8.190 nan 0.000 0.444 162 K N 0.014 120.425 120.400 0.020 0.000 2.020 162 K HA -0.269 4.051 4.320 0.000 0.000 0.212 162 K C 2.174 178.802 176.600 0.045 0.000 1.050 162 K CA 2.115 58.417 56.287 0.024 0.000 0.929 162 K CB -0.452 32.066 32.500 0.031 0.000 0.714 162 K HN 0.554 nan 8.250 nan 0.000 0.443 163 Q N -0.562 119.250 119.800 0.019 0.000 2.045 163 Q HA -0.173 4.167 4.340 0.000 0.000 0.206 163 Q C 2.072 178.088 176.000 0.026 0.000 0.991 163 Q CA 2.417 58.203 55.803 -0.028 0.000 0.851 163 Q CB -0.453 28.200 28.738 -0.141 0.000 0.911 163 Q HN 0.699 nan 8.270 nan 0.000 0.418 164 T N -2.709 111.892 114.554 0.079 0.000 3.007 164 T HA -0.055 4.295 4.350 0.000 0.000 0.270 164 T C 1.775 176.616 174.700 0.235 0.000 1.107 164 T CA 1.397 63.643 62.100 0.244 0.000 1.118 164 T CB -0.155 68.826 68.868 0.189 0.000 0.889 164 T HN 0.088 nan 8.240 nan 0.000 0.506 165 T N 1.653 116.293 114.554 0.143 0.000 2.894 165 T HA -0.010 4.340 4.350 0.000 0.000 0.258 165 T C 1.609 176.365 174.700 0.093 0.000 1.043 165 T CA 1.006 63.172 62.100 0.111 0.000 1.141 165 T CB -0.335 68.581 68.868 0.081 0.000 0.873 165 T HN 0.391 nan 8.240 nan 0.000 0.449 166 D N 0.648 121.123 120.400 0.124 0.000 2.097 166 D HA -0.050 4.590 4.640 0.000 0.000 0.197 166 D C 1.281 177.675 176.300 0.157 0.000 0.984 166 D CA 1.056 55.140 54.000 0.139 0.000 0.826 166 D CB -0.393 40.523 40.800 0.194 0.000 0.973 166 D HN 0.353 nan 8.370 nan 0.000 0.460 167 Y N 0.574 120.823 120.300 -0.084 0.000 2.665 167 Y HA 0.159 4.709 4.550 0.000 0.000 0.320 167 Y C 1.973 177.499 175.900 -0.623 0.000 1.204 167 Y CA 0.436 58.365 58.100 -0.286 0.000 1.315 167 Y CB -0.493 37.879 38.460 -0.145 0.000 1.033 167 Y HN 0.106 nan 8.280 nan 0.000 0.509 168 G N -1.120 107.561 108.800 -0.199 0.000 2.220 168 G HA2 -0.408 3.552 3.960 0.000 0.000 0.269 168 G HA3 -0.408 3.552 3.960 0.000 0.000 0.269 168 G C 1.058 175.843 174.900 -0.190 0.000 0.977 168 G CA 0.715 45.687 45.100 -0.215 0.000 0.634 168 G HN 0.402 nan 8.290 nan 0.000 0.539 169 F N 1.292 121.301 119.950 0.097 0.000 2.134 169 F HA 0.314 4.841 4.527 0.000 0.000 0.299 169 F C 2.262 178.096 175.800 0.056 0.000 1.097 169 F CA 1.945 59.986 58.000 0.068 0.000 1.264 169 F CB -0.882 38.154 39.000 0.058 0.000 1.001 169 F HN 1.160 nan 8.300 nan 0.000 0.479 170 G N -0.081 108.867 108.800 0.248 0.000 2.829 170 G HA2 -0.075 3.885 3.960 0.000 0.000 0.628 170 G HA3 -0.075 3.885 3.960 0.000 0.000 0.628 170 G C -1.078 173.919 174.900 0.163 0.000 1.412 170 G CA -0.837 44.369 45.100 0.177 0.000 0.864 170 G HN 0.346 nan 8.290 nan 0.000 0.544 171 Q N -0.574 119.313 119.800 0.145 0.000 2.375 171 Q HA 0.694 5.034 4.340 0.000 0.000 0.271 171 Q C 1.102 177.163 176.000 0.102 0.000 1.074 171 Q CA -0.183 55.689 55.803 0.116 0.000 0.808 171 Q CB 1.996 30.822 28.738 0.147 0.000 1.327 171 Q HN 0.892 nan 8.270 nan 0.000 0.441 172 S N 0.297 116.042 115.700 0.075 0.000 2.325 172 S HA 0.083 4.553 4.470 0.000 0.000 0.213 172 S C 0.416 175.095 174.600 0.132 0.000 1.031 172 S CA 0.632 58.893 58.200 0.102 0.000 0.984 172 S CB 0.017 63.281 63.200 0.106 0.000 0.939 172 S HN 0.554 nan 8.310 nan 0.000 0.438 173 T N 0.612 115.280 114.554 0.190 0.000 2.952 173 T HA 0.500 4.850 4.350 0.000 0.000 0.305 173 T C -1.355 173.495 174.700 0.250 0.000 1.064 173 T CA -0.586 61.634 62.100 0.201 0.000 1.008 173 T CB 1.490 70.489 68.868 0.218 0.000 1.078 173 T HN 0.410 nan 8.240 nan 0.000 0.459 174 C N 3.438 122.828 119.300 0.151 0.000 2.273 174 C HA 0.703 5.163 4.460 0.000 0.000 0.328 174 C C 0.201 175.275 174.990 0.140 0.000 1.275 174 C CA -0.722 58.397 59.018 0.168 0.000 1.704 174 C CB -0.248 27.574 27.740 0.138 0.000 2.326 174 C HN 0.678 nan 8.230 nan 0.000 0.517 175 V N 3.493 123.515 119.914 0.179 0.000 2.378 175 V HA 0.622 4.742 4.120 0.000 0.000 0.288 175 V C 0.679 176.819 176.094 0.076 0.000 1.016 175 V CA -0.104 62.253 62.300 0.095 0.000 0.840 175 V CB 1.549 33.403 31.823 0.051 0.000 0.994 175 V HN 1.043 nan 8.190 nan 0.000 0.431 176 G N 4.134 112.952 108.800 0.030 0.000 2.404 176 G HA2 0.476 4.436 3.960 0.000 0.000 0.316 176 G HA3 0.476 4.436 3.960 0.000 0.000 0.316 176 G C 0.707 175.569 174.900 -0.063 0.000 1.074 176 G CA -0.433 44.666 45.100 -0.002 0.000 0.989 176 G HN 0.942 nan 8.290 nan 0.000 0.430 177 I N 1.149 121.657 120.570 -0.104 0.000 3.428 177 I HA 0.428 4.598 4.170 0.000 0.000 0.286 177 I C 0.965 176.964 176.117 -0.197 0.000 1.287 177 I CA 0.310 61.505 61.300 -0.175 0.000 1.396 177 I CB -0.350 37.481 38.000 -0.282 0.000 1.062 177 I HN 0.668 nan 8.210 nan 0.000 0.471 178 G N 0.624 109.308 108.800 -0.193 0.000 2.619 178 G HA2 -0.004 3.956 3.960 0.000 0.000 0.686 178 G HA3 -0.004 3.956 3.960 0.000 0.000 0.686 178 G C 0.120 174.826 174.900 -0.323 0.000 1.256 178 G CA -0.530 44.431 45.100 -0.233 0.000 0.826 178 G HN 0.472 nan 8.290 nan 0.000 0.619 179 G N -0.331 108.200 108.800 -0.447 0.000 3.453 179 G HA2 0.460 4.420 3.960 0.000 0.000 0.263 179 G HA3 0.460 4.420 3.960 0.000 0.000 0.263 179 G C 0.036 174.751 174.900 -0.308 0.000 1.060 179 G CA 0.556 45.285 45.100 -0.618 0.000 0.793 179 G HN 0.655 nan 8.290 nan 0.000 0.532 180 D N 0.619 120.889 120.400 -0.216 0.000 2.354 180 D HA 0.277 4.917 4.640 0.000 0.000 0.247 180 D C -1.176 175.055 176.300 -0.115 0.000 1.138 180 D CA -1.835 52.084 54.000 -0.135 0.000 0.958 180 D CB 1.839 42.568 40.800 -0.118 0.000 1.144 180 D HN -0.097 nan 8.370 nan 0.000 0.458 181 P HA 0.039 nan 4.420 nan 0.000 0.217 181 P C 0.096 177.348 177.300 -0.080 0.000 1.150 181 P CA 0.989 64.047 63.100 -0.069 0.000 0.832 181 P CB 0.448 32.117 31.700 -0.051 0.000 0.787 182 I N 0.739 121.258 120.570 -0.085 0.000 2.537 182 I HA 0.280 4.450 4.170 0.000 0.000 0.276 182 I C -2.468 173.588 176.117 -0.103 0.000 1.063 182 I CA -2.320 58.927 61.300 -0.088 0.000 1.144 182 I CB 2.134 40.092 38.000 -0.069 0.000 1.252 182 I HN -0.126 nan 8.210 nan 0.000 0.480 183 P HA 0.214 nan 4.420 nan 0.000 0.280 183 P C 0.774 177.998 177.300 -0.126 0.000 1.272 183 P CA -0.279 62.737 63.100 -0.140 0.000 0.819 183 P CB 1.623 33.213 31.700 -0.182 0.000 1.122 184 G N -0.075 108.653 108.800 -0.121 0.000 2.572 184 G HA2 0.023 3.983 3.960 0.000 0.000 0.216 184 G HA3 0.023 3.983 3.960 0.000 0.000 0.216 184 G C 0.197 175.028 174.900 -0.116 0.000 1.133 184 G CA 0.278 45.314 45.100 -0.107 0.000 0.791 184 G HN 0.525 nan 8.290 nan 0.000 0.538 185 S N -0.848 114.767 115.700 -0.141 0.000 2.546 185 S HA 0.396 4.866 4.470 0.000 0.000 0.272 185 S C -0.360 174.121 174.600 -0.197 0.000 1.140 185 S CA -0.928 57.181 58.200 -0.151 0.000 0.920 185 S CB 1.801 64.915 63.200 -0.144 0.000 1.083 185 S HN 0.678 nan 8.310 nan 0.000 0.476 186 N N 0.540 119.119 118.700 -0.202 0.000 2.938 186 N HA 0.522 5.262 4.740 0.000 0.000 0.335 186 N C 0.039 175.400 175.510 -0.249 0.000 1.358 186 N CA -0.849 52.032 53.050 -0.281 0.000 0.812 186 N CB 0.102 38.467 38.487 -0.204 0.000 1.233 186 N HN 0.287 nan 8.380 nan 0.000 0.593 187 F N 0.351 120.244 119.950 -0.094 0.000 2.051 187 F HA 0.068 4.595 4.527 0.000 0.000 0.296 187 F C 2.289 178.007 175.800 -0.136 0.000 1.122 187 F CA 0.826 58.777 58.000 -0.082 0.000 1.201 187 F CB -0.769 38.200 39.000 -0.051 0.000 0.978 187 F HN 0.358 nan 8.300 nan 0.000 0.472 188 I N 0.069 120.635 120.570 -0.008 0.000 2.315 188 I HA -0.331 3.839 4.170 0.000 0.000 0.251 188 I C 1.852 177.779 176.117 -0.316 0.000 1.125 188 I CA 1.438 62.537 61.300 -0.335 0.000 1.392 188 I CB -0.509 37.190 38.000 -0.501 0.000 1.065 188 I HN 0.175 nan 8.210 nan 0.000 0.424 189 D N 0.600 120.883 120.400 -0.196 0.000 2.183 189 D HA -0.087 4.554 4.640 0.000 0.000 0.203 189 D C 2.187 178.391 176.300 -0.160 0.000 0.969 189 D CA 1.184 55.079 54.000 -0.174 0.000 0.842 189 D CB 0.135 40.845 40.800 -0.149 0.000 0.957 189 D HN 0.321 nan 8.370 nan 0.000 0.484 190 I N 0.630 121.118 120.570 -0.137 0.000 2.585 190 I HA -0.052 4.118 4.170 0.000 0.000 0.254 190 I C 2.573 178.585 176.117 -0.174 0.000 1.129 190 I CA 0.315 61.490 61.300 -0.208 0.000 1.455 190 I CB -0.817 37.085 38.000 -0.162 0.000 1.111 190 I HN -0.007 nan 8.210 nan 0.000 0.433 191 L N 1.004 122.245 121.223 0.031 0.000 1.956 191 L HA -0.275 4.065 4.340 0.000 0.000 0.216 191 L C 2.638 179.609 176.870 0.169 0.000 1.073 191 L CA 2.097 57.055 54.840 0.196 0.000 0.762 191 L CB -0.622 41.557 42.059 0.200 0.000 0.889 191 L HN 0.319 nan 8.230 nan 0.000 0.433 192 E N -0.100 120.156 120.200 0.093 0.000 2.219 192 E HA -0.280 4.070 4.350 0.000 0.000 0.198 192 E C 2.184 178.818 176.600 0.056 0.000 0.998 192 E CA 1.360 57.842 56.400 0.137 0.000 0.818 192 E CB -0.045 29.705 29.700 0.083 0.000 0.741 192 E HN 0.484 nan 8.360 nan 0.000 0.477 193 M N -0.564 118.997 119.600 -0.066 0.000 2.254 193 M HA -0.046 4.434 4.480 0.000 0.000 0.265 193 M C 1.542 177.826 176.300 -0.027 0.000 1.066 193 M CA 0.816 56.048 55.300 -0.112 0.000 1.123 193 M CB -0.061 32.381 32.600 -0.262 0.000 1.388 193 M HN 0.136 nan 8.290 nan 0.000 0.425 194 F N 0.918 120.899 119.950 0.052 0.000 2.098 194 F HA -0.150 4.377 4.527 0.000 0.000 0.294 194 F C 2.484 178.317 175.800 0.054 0.000 1.107 194 F CA 1.476 59.506 58.000 0.050 0.000 1.234 194 F CB -1.095 37.937 39.000 0.053 0.000 1.002 194 F HN 0.110 nan 8.300 nan 0.000 0.472 195 E N 0.915 121.277 120.200 0.270 0.000 2.187 195 E HA -0.229 4.121 4.350 0.000 0.000 0.199 195 E C 1.317 177.996 176.600 0.131 0.000 1.004 195 E CA 1.603 58.108 56.400 0.176 0.000 0.813 195 E CB -0.297 29.505 29.700 0.169 0.000 0.736 195 E HN 0.299 nan 8.360 nan 0.000 0.468 196 K N 0.146 120.619 120.400 0.122 0.000 2.410 196 K HA 0.082 4.402 4.320 0.000 0.000 0.200 196 K C -0.336 176.316 176.600 0.087 0.000 1.023 196 K CA 0.149 56.487 56.287 0.086 0.000 1.149 196 K CB 0.279 32.818 32.500 0.064 0.000 0.859 196 K HN 0.035 nan 8.250 nan 0.000 0.514 197 D N 1.735 122.209 120.400 0.123 0.000 2.349 197 D HA 0.103 4.743 4.640 0.000 0.000 0.232 197 D C -1.417 174.945 176.300 0.103 0.000 1.071 197 D CA -2.522 51.553 54.000 0.124 0.000 0.832 197 D CB 1.648 42.566 40.800 0.197 0.000 1.086 197 D HN -0.157 nan 8.370 nan 0.000 0.504 198 P HA -0.225 nan 4.420 nan 0.000 0.215 198 P C 1.242 178.579 177.300 0.062 0.000 1.157 198 P CA 1.086 64.222 63.100 0.061 0.000 0.868 198 P CB 0.256 31.986 31.700 0.050 0.000 0.788 199 Q N -0.050 119.792 119.800 0.070 0.000 2.508 199 Q HA -0.052 4.288 4.340 0.000 0.000 0.214 199 Q C -0.211 175.826 176.000 0.061 0.000 0.979 199 Q CA 0.793 56.637 55.803 0.068 0.000 0.911 199 Q CB -0.385 28.399 28.738 0.077 0.000 0.969 199 Q HN 0.154 nan 8.270 nan 0.000 0.504 200 T N 0.522 115.115 114.554 0.065 0.000 2.770 200 T HA 0.183 4.533 4.350 0.000 0.000 0.297 200 T C -0.172 174.524 174.700 -0.007 0.000 0.997 200 T CA -0.465 61.642 62.100 0.011 0.000 0.949 200 T CB 1.452 70.332 68.868 0.020 0.000 0.941 200 T HN 0.220 nan 8.240 nan 0.000 0.457 201 E N 1.727 121.909 120.200 -0.030 0.000 2.276 201 E HA 0.344 4.694 4.350 0.000 0.000 0.193 201 E C 0.749 177.311 176.600 -0.063 0.000 0.983 201 E CA -0.015 56.369 56.400 -0.027 0.000 0.861 201 E CB 0.473 30.168 29.700 -0.008 0.000 0.817 201 E HN 0.686 nan 8.360 nan 0.000 0.485 202 A N 0.640 123.390 122.820 -0.117 0.000 2.594 202 A HA 0.672 4.992 4.320 0.000 0.000 0.291 202 A C -1.394 176.063 177.584 -0.212 0.000 1.105 202 A CA -0.697 51.254 52.037 -0.144 0.000 0.694 202 A CB 1.216 20.116 19.000 -0.166 0.000 1.291 202 A HN 0.065 nan 8.150 nan 0.000 0.410 203 I N 0.800 121.260 120.570 -0.183 0.000 2.465 203 I HA 0.469 4.639 4.170 0.000 0.000 0.291 203 I C -0.943 175.088 176.117 -0.144 0.000 1.014 203 I CA -1.056 60.112 61.300 -0.221 0.000 1.093 203 I CB 2.098 40.008 38.000 -0.150 0.000 1.267 203 I HN 0.269 nan 8.210 nan 0.000 0.431 204 V N 6.609 126.440 119.914 -0.138 0.000 2.328 204 V HA 0.356 4.476 4.120 0.000 0.000 0.278 204 V C 0.003 176.085 176.094 -0.021 0.000 1.021 204 V CA -0.391 61.868 62.300 -0.068 0.000 0.838 204 V CB 1.421 33.211 31.823 -0.054 0.000 0.999 204 V HN 0.712 nan 8.190 nan 0.000 0.447 205 M N 6.971 126.548 119.600 -0.039 0.000 2.047 205 M HA 0.561 5.042 4.480 0.000 0.000 0.342 205 M C -1.261 174.985 176.300 -0.091 0.000 1.058 205 M CA -0.362 54.884 55.300 -0.090 0.000 0.991 205 M CB 0.591 33.050 32.600 -0.234 0.000 1.474 205 M HN 0.519 nan 8.290 nan 0.000 0.419 206 I N 4.439 125.026 120.570 0.029 0.000 2.321 206 I HA 0.589 4.759 4.170 0.000 0.000 0.291 206 I C 0.525 176.713 176.117 0.118 0.000 0.998 206 I CA -0.531 60.812 61.300 0.070 0.000 1.227 206 I CB 1.460 39.549 38.000 0.150 0.000 1.368 206 I HN 0.741 nan 8.210 nan 0.000 0.466 207 G N 4.978 113.767 108.800 -0.017 0.000 3.140 207 G HA2 0.830 4.790 3.960 0.000 0.000 0.271 207 G HA3 0.830 4.790 3.960 0.000 0.000 0.271 207 G C -1.239 173.612 174.900 -0.082 0.000 1.370 207 G CA -0.371 44.766 45.100 0.062 0.000 1.014 207 G HN 0.660 nan 8.290 nan 0.000 0.541 208 E N -1.770 118.400 120.200 -0.050 0.000 2.425 208 E HA 0.426 4.776 4.350 0.000 0.000 0.272 208 E C -0.308 176.252 176.600 -0.067 0.000 1.061 208 E CA -0.983 55.364 56.400 -0.087 0.000 0.877 208 E CB 1.172 30.869 29.700 -0.007 0.000 1.590 208 E HN 0.742 nan 8.360 nan 0.000 0.462 209 I N -1.162 119.373 120.570 -0.058 0.000 3.112 209 I HA 0.495 4.665 4.170 0.000 0.000 0.284 209 I C 0.706 176.815 176.117 -0.015 0.000 1.227 209 I CA 0.675 61.951 61.300 -0.039 0.000 1.369 209 I CB -0.234 37.749 38.000 -0.028 0.000 1.376 209 I HN 0.846 nan 8.210 nan 0.000 0.608 210 G N 1.874 110.666 108.800 -0.014 0.000 2.862 210 G HA2 0.423 4.383 3.960 0.000 0.000 0.686 210 G HA3 0.423 4.383 3.960 0.000 0.000 0.686 210 G C 0.077 174.972 174.900 -0.008 0.000 1.134 210 G CA -0.317 44.778 45.100 -0.008 0.000 0.791 210 G HN 2.609 nan 8.290 nan 0.000 0.592 211 G N 0.235 109.029 108.800 -0.009 0.000 2.693 211 G HA2 0.376 4.336 3.960 0.000 0.000 0.226 211 G HA3 0.376 4.336 3.960 0.000 0.000 0.226 211 G C 0.749 175.650 174.900 0.002 0.000 1.354 211 G CA 0.924 46.018 45.100 -0.009 0.000 0.873 211 G HN 2.676 nan 8.290 nan 0.000 0.562 212 S N -2.159 113.547 115.700 0.009 0.000 3.073 212 S HA 0.645 5.115 4.470 0.000 0.000 0.252 212 S C 1.508 176.137 174.600 0.049 0.000 0.953 212 S CA 0.970 59.183 58.200 0.021 0.000 1.105 212 S CB 0.691 63.899 63.200 0.013 0.000 1.070 212 S HN 2.221 nan 8.310 nan 0.000 0.574 213 A N 1.840 124.705 122.820 0.075 0.000 1.969 213 A HA 0.049 4.369 4.320 0.000 0.000 0.218 213 A C 1.980 179.738 177.584 0.289 0.000 1.169 213 A CA 1.535 53.659 52.037 0.145 0.000 0.635 213 A CB -0.493 18.546 19.000 0.065 0.000 0.810 213 A HN 0.496 nan 8.150 nan 0.000 0.445 214 E N 0.321 120.659 120.200 0.230 0.000 2.001 214 E HA -0.160 4.190 4.350 0.000 0.000 0.195 214 E C 1.911 178.514 176.600 0.005 0.000 1.002 214 E CA 1.689 58.113 56.400 0.040 0.000 0.819 214 E CB -0.385 29.283 29.700 -0.053 0.000 0.769 214 E HN 0.650 nan 8.360 nan 0.000 0.454 215 E N 0.865 121.072 120.200 0.012 0.000 2.108 215 E HA -0.248 4.102 4.350 0.000 0.000 0.203 215 E C 2.000 178.626 176.600 0.042 0.000 1.022 215 E CA 1.812 58.222 56.400 0.017 0.000 0.823 215 E CB -0.191 29.519 29.700 0.017 0.000 0.744 215 E HN 0.346 nan 8.360 nan 0.000 0.456 216 E N -0.005 120.230 120.200 0.059 0.000 2.110 216 E HA -0.174 4.176 4.350 0.000 0.000 0.193 216 E C 2.056 178.719 176.600 0.104 0.000 0.988 216 E CA 0.901 57.345 56.400 0.073 0.000 0.804 216 E CB -0.166 29.569 29.700 0.057 0.000 0.745 216 E HN 0.317 nan 8.360 nan 0.000 0.458 217 A N 1.675 124.556 122.820 0.102 0.000 1.898 217 A HA -0.043 4.277 4.320 0.000 0.000 0.216 217 A C 2.426 180.092 177.584 0.137 0.000 1.181 217 A CA 1.421 53.530 52.037 0.120 0.000 0.620 217 A CB -0.675 18.370 19.000 0.075 0.000 0.819 217 A HN 0.278 nan 8.150 nan 0.000 0.442 218 A N 0.304 123.158 122.820 0.057 0.000 1.859 218 A HA -0.052 4.268 4.320 0.000 0.000 0.218 218 A C 2.577 180.210 177.584 0.082 0.000 1.209 218 A CA 3.062 55.125 52.037 0.043 0.000 0.639 218 A CB -1.426 17.582 19.000 0.014 0.000 0.835 218 A HN 1.298 nan 8.150 nan 0.000 0.450 219 A N -1.779 121.094 122.820 0.089 0.000 1.927 219 A HA -0.226 4.094 4.320 0.000 0.000 0.220 219 A C 2.200 179.875 177.584 0.150 0.000 1.185 219 A CA 2.119 54.213 52.037 0.095 0.000 0.639 219 A CB -0.961 18.096 19.000 0.094 0.000 0.820 219 A HN 0.939 nan 8.150 nan 0.000 0.451 220 Y N 0.101 120.447 120.300 0.075 0.000 2.163 220 Y HA -0.157 4.393 4.550 0.000 0.000 0.288 220 Y C 2.047 178.030 175.900 0.138 0.000 1.136 220 Y CA 1.640 59.822 58.100 0.136 0.000 1.147 220 Y CB -0.260 38.259 38.460 0.099 0.000 0.987 220 Y HN 0.271 nan 8.280 nan 0.000 0.509 221 I N 0.850 121.554 120.570 0.224 0.000 2.091 221 I HA -0.426 3.744 4.170 0.000 0.000 0.239 221 I C 2.616 178.709 176.117 -0.039 0.000 1.061 221 I CA 2.228 63.585 61.300 0.095 0.000 1.317 221 I CB -0.554 37.505 38.000 0.100 0.000 1.031 221 I HN 0.254 nan 8.210 nan 0.000 0.401 222 K N 1.216 121.601 120.400 -0.025 0.000 2.052 222 K HA -0.320 4.000 4.320 0.000 0.000 0.215 222 K C 2.008 178.522 176.600 -0.143 0.000 1.053 222 K CA 2.536 58.786 56.287 -0.061 0.000 0.934 222 K CB -0.293 32.185 32.500 -0.037 0.000 0.717 222 K HN 0.363 nan 8.250 nan 0.000 0.450 223 E N -1.419 118.654 120.200 -0.212 0.000 2.299 223 E HA -0.108 4.242 4.350 0.000 0.000 0.193 223 E C 0.860 176.975 176.600 -0.809 0.000 0.998 223 E CA 0.640 56.774 56.400 -0.443 0.000 0.851 223 E CB 0.308 29.749 29.700 -0.432 0.000 0.795 223 E HN 0.529 nan 8.360 nan 0.000 0.492 224 H N -1.425 117.406 119.070 -0.399 0.000 3.540 224 H HA 0.225 4.781 4.556 0.000 0.000 0.259 224 H C -0.580 174.581 175.328 -0.278 0.000 1.197 224 H CA -0.035 55.758 56.048 -0.424 0.000 1.136 224 H CB 1.200 30.500 29.762 -0.771 0.000 1.605 224 H HN -0.059 nan 8.280 nan 0.000 0.657 225 V N 2.706 122.549 119.914 -0.117 0.000 2.394 225 V HA 0.107 4.227 4.120 0.000 0.000 0.282 225 V C 1.476 177.563 176.094 -0.012 0.000 1.031 225 V CA 0.219 62.524 62.300 0.009 0.000 0.881 225 V CB 1.809 33.682 31.823 0.084 0.000 0.982 225 V HN 0.434 nan 8.190 nan 0.000 0.451 226 T N 1.925 116.484 114.554 0.008 0.000 3.042 226 T HA 0.174 4.524 4.350 0.000 0.000 0.245 226 T C 0.774 175.477 174.700 0.004 0.000 1.029 226 T CA 0.007 62.104 62.100 -0.004 0.000 1.120 226 T CB 0.071 68.939 68.868 -0.001 0.000 0.917 226 T HN 0.499 nan 8.240 nan 0.000 0.467 227 K N 3.158 123.569 120.400 0.019 0.000 2.397 227 K HA 0.230 4.550 4.320 0.000 0.000 0.265 227 K C -2.408 174.187 176.600 -0.008 0.000 0.982 227 K CA -1.358 54.934 56.287 0.007 0.000 0.931 227 K CB -0.139 32.369 32.500 0.013 0.000 0.943 227 K HN 0.323 nan 8.250 nan 0.000 0.501 228 P HA 0.029 nan 4.420 nan 0.000 0.271 228 P C -0.774 176.498 177.300 -0.047 0.000 1.216 228 P CA -0.093 62.986 63.100 -0.036 0.000 0.771 228 P CB 0.708 32.380 31.700 -0.048 0.000 0.864 229 V N 4.641 124.533 119.914 -0.036 0.000 2.444 229 V HA 0.216 4.336 4.120 0.000 0.000 0.294 229 V C 0.192 176.264 176.094 -0.037 0.000 1.022 229 V CA -0.708 61.569 62.300 -0.039 0.000 0.850 229 V CB 2.163 33.975 31.823 -0.019 0.000 0.992 229 V HN 0.283 nan 8.190 nan 0.000 0.426 230 V N 4.276 124.161 119.914 -0.049 0.000 2.384 230 V HA 0.815 4.935 4.120 0.000 0.000 0.287 230 V C 0.647 176.735 176.094 -0.009 0.000 1.020 230 V CA -0.168 62.116 62.300 -0.026 0.000 0.850 230 V CB 1.608 33.402 31.823 -0.048 0.000 0.987 230 V HN 0.940 nan 8.190 nan 0.000 0.436 231 G N 3.143 111.958 108.800 0.025 0.000 2.481 231 G HA2 0.635 4.595 3.960 0.000 0.000 0.315 231 G HA3 0.635 4.595 3.960 0.000 0.000 0.315 231 G C -2.040 172.946 174.900 0.144 0.000 1.231 231 G CA -0.540 44.572 45.100 0.020 0.000 0.968 231 G HN 0.557 nan 8.290 nan 0.000 0.482 232 Y N 1.694 121.970 120.300 -0.040 0.000 2.457 232 Y HA 0.651 5.201 4.550 0.000 0.000 0.343 232 Y C -1.338 174.453 175.900 -0.182 0.000 0.994 232 Y CA -1.739 56.365 58.100 0.008 0.000 1.031 232 Y CB 1.677 40.168 38.460 0.051 0.000 1.246 232 Y HN 0.341 nan 8.280 nan 0.000 0.449 233 I N 5.704 125.541 120.570 -1.221 0.000 2.389 233 I HA 0.585 4.755 4.170 0.000 0.000 0.288 233 I C -0.041 175.417 176.117 -1.098 0.000 0.999 233 I CA -0.878 59.747 61.300 -1.125 0.000 1.129 233 I CB 0.884 38.067 38.000 -1.360 0.000 1.288 233 I HN 0.814 nan 8.210 nan 0.000 0.444 234 A N 3.857 126.268 122.820 -0.682 0.000 2.304 234 A HA 0.754 5.074 4.320 0.000 0.000 0.301 234 A C 0.770 178.258 177.584 -0.161 0.000 1.132 234 A CA 0.277 52.110 52.037 -0.341 0.000 0.819 234 A CB 0.940 19.886 19.000 -0.089 0.000 1.094 234 A HN 1.325 nan 8.150 nan 0.000 0.492 235 G N 0.474 109.241 108.800 -0.053 0.000 2.145 235 G HA2 -0.103 3.857 3.960 0.000 0.000 0.145 235 G HA3 -0.103 3.857 3.960 0.000 0.000 0.145 235 G C 0.486 175.389 174.900 0.005 0.000 1.017 235 G CA 0.145 45.230 45.100 -0.025 0.000 0.682 235 G HN 1.059 nan 8.290 nan 0.000 0.504 236 V N 1.073 121.014 119.914 0.046 0.000 2.358 236 V HA -0.101 4.019 4.120 0.000 0.000 0.246 236 V C 2.890 179.012 176.094 0.047 0.000 1.047 236 V CA 2.938 65.281 62.300 0.072 0.000 1.035 236 V CB -0.591 31.305 31.823 0.123 0.000 0.658 236 V HN 0.912 nan 8.190 nan 0.000 0.452 237 T N -1.459 113.121 114.554 0.043 0.000 3.194 237 T HA 0.357 4.707 4.350 0.000 0.000 0.251 237 T C 0.681 175.392 174.700 0.019 0.000 1.132 237 T CA 0.487 62.605 62.100 0.031 0.000 1.028 237 T CB -0.313 68.575 68.868 0.032 0.000 0.976 237 T HN 0.423 nan 8.240 nan 0.000 0.535 238 A N 3.517 126.345 122.820 0.014 0.000 2.425 238 A HA 0.566 4.886 4.320 0.000 0.000 0.249 238 A C -1.579 176.008 177.584 0.004 0.000 1.084 238 A CA -1.399 50.640 52.037 0.004 0.000 0.781 238 A CB -0.012 18.986 19.000 -0.003 0.000 1.019 238 A HN 0.442 nan 8.150 nan 0.000 0.490 239 P HA 0.262 nan 4.420 nan 0.000 0.276 239 P C -0.771 176.529 177.300 0.000 0.000 1.244 239 P CA -0.353 62.748 63.100 0.002 0.000 0.801 239 P CB 0.767 32.467 31.700 0.001 0.000 1.006 240 K N 0.089 120.490 120.400 0.001 0.000 2.185 240 K HA 0.406 4.726 4.320 0.000 0.000 0.271 240 K C 0.845 177.444 176.600 -0.001 0.000 1.013 240 K CA 0.232 56.519 56.287 -0.000 0.000 0.943 240 K CB 0.212 32.713 32.500 0.001 0.000 0.998 240 K HN 0.816 nan 8.250 nan 0.000 0.468 241 G N 2.561 111.360 108.800 -0.002 0.000 2.295 241 G HA2 -0.286 3.675 3.960 0.000 0.000 0.287 241 G HA3 -0.286 3.675 3.960 0.000 0.000 0.287 241 G C -0.552 174.345 174.900 -0.003 0.000 1.055 241 G CA 0.226 45.324 45.100 -0.003 0.000 0.922 241 G HN 0.481 nan 8.290 nan 0.000 0.503 242 K N -0.582 119.816 120.400 -0.004 0.000 2.535 242 K HA 0.332 4.652 4.320 0.000 0.000 0.250 242 K C 0.160 176.757 176.600 -0.005 0.000 0.948 242 K CA -1.041 55.243 56.287 -0.005 0.000 0.796 242 K CB 2.110 34.607 32.500 -0.005 0.000 1.216 242 K HN 0.243 nan 8.250 nan 0.000 0.432 243 R N 3.296 123.794 120.500 -0.004 0.000 2.458 243 R HA 0.077 4.418 4.340 0.000 0.000 0.303 243 R C -0.227 176.068 176.300 -0.009 0.000 1.013 243 R CA 0.157 56.256 56.100 -0.002 0.000 1.026 243 R CB 0.426 30.726 30.300 0.001 0.000 0.948 243 R HN 0.423 nan 8.270 nan 0.000 0.417 244 M N 5.392 124.983 119.600 -0.015 0.000 3.028 244 M HA 0.159 4.639 4.480 0.000 0.000 0.296 244 M C 1.091 177.348 176.300 -0.071 0.000 1.314 244 M CA 0.109 55.385 55.300 -0.039 0.000 1.383 244 M CB -0.014 32.559 32.600 -0.045 0.000 1.128 244 M HN 1.029 nan 8.290 nan 0.000 0.544 245 G N 1.533 110.302 108.800 -0.051 0.000 5.266 245 G HA2 -0.283 3.677 3.960 0.000 0.000 0.262 245 G HA3 -0.283 3.677 3.960 0.000 0.000 0.262 245 G C 0.246 175.151 174.900 0.009 0.000 1.359 245 G CA 0.137 45.199 45.100 -0.063 0.000 0.955 245 G HN 0.692 nan 8.290 nan 0.000 0.754 246 H N 1.745 120.801 119.070 -0.024 0.000 2.886 246 H HA 0.416 4.972 4.556 0.000 0.000 0.329 246 H C 1.736 177.046 175.328 -0.031 0.000 1.044 246 H CA -0.012 56.017 56.048 -0.031 0.000 1.456 246 H CB 1.316 31.056 29.762 -0.037 0.000 1.464 246 H HN 0.642 nan 8.280 nan 0.000 0.573 247 A N 3.618 126.491 122.820 0.089 0.000 1.917 247 A HA -0.194 4.126 4.320 0.000 0.000 0.219 247 A C 2.475 180.069 177.584 0.016 0.000 1.182 247 A CA 1.801 53.853 52.037 0.026 0.000 0.633 247 A CB -0.957 18.039 19.000 -0.007 0.000 0.819 247 A HN 0.879 nan 8.150 nan 0.000 0.448 248 G N -1.241 107.562 108.800 0.005 0.000 2.744 248 G HA2 0.307 4.267 3.960 0.000 0.000 0.211 248 G HA3 0.307 4.267 3.960 0.000 0.000 0.211 248 G C 0.694 175.606 174.900 0.020 0.000 1.143 248 G CA 0.641 45.734 45.100 -0.010 0.000 0.788 248 G HN 0.886 nan 8.290 nan 0.000 0.534 249 A N 0.675 123.534 122.820 0.065 0.000 3.004 249 A HA 0.651 4.971 4.320 0.000 0.000 0.286 249 A C -0.377 177.218 177.584 0.017 0.000 1.632 249 A CA -0.336 51.732 52.037 0.051 0.000 1.339 249 A CB -0.512 18.531 19.000 0.072 0.000 1.136 249 A HN 0.504 nan 8.150 nan 0.000 0.577 250 I N 0.944 121.517 120.570 0.006 0.000 2.680 250 I HA 0.434 4.604 4.170 0.000 0.000 0.291 250 I C -1.409 174.705 176.117 -0.004 0.000 1.244 250 I CA -1.072 60.228 61.300 -0.001 0.000 1.042 250 I CB 1.626 39.625 38.000 -0.001 0.000 1.277 250 I HN 0.284 nan 8.210 nan 0.000 0.423 251 I N 7.659 128.226 120.570 -0.005 0.000 2.347 251 I HA 0.375 4.545 4.170 0.000 0.000 0.294 251 I C 0.394 176.508 176.117 -0.004 0.000 1.090 251 I CA 0.128 61.425 61.300 -0.005 0.000 1.314 251 I CB 0.908 38.906 38.000 -0.003 0.000 1.423 251 I HN 0.632 nan 8.210 nan 0.000 0.503 252 A N 4.946 127.763 122.820 -0.005 0.000 2.273 252 A HA 0.649 4.969 4.320 0.000 0.000 0.315 252 A C 0.818 178.399 177.584 -0.004 0.000 1.256 252 A CA -0.047 51.987 52.037 -0.005 0.000 0.851 252 A CB 0.850 19.846 19.000 -0.007 0.000 1.172 252 A HN 1.020 nan 8.150 nan 0.000 0.508 253 G N 1.496 110.295 108.800 -0.003 0.000 2.198 253 G HA2 0.162 4.122 3.960 0.000 0.000 0.257 253 G HA3 0.162 4.122 3.960 0.000 0.000 0.257 253 G C 1.507 176.406 174.900 -0.001 0.000 1.042 253 G CA 0.955 46.053 45.100 -0.002 0.000 0.791 253 G HN 2.742 nan 8.290 nan 0.000 0.502 254 G N -1.649 107.151 108.800 -0.000 0.000 2.180 254 G HA2 -0.277 3.683 3.960 0.000 0.000 0.263 254 G HA3 -0.277 3.683 3.960 0.000 0.000 0.263 254 G C 0.511 175.412 174.900 0.001 0.000 0.989 254 G CA 1.390 46.491 45.100 0.001 0.000 0.692 254 G HN 0.948 nan 8.290 nan 0.000 0.526 255 K N -0.189 120.210 120.400 -0.001 0.000 2.123 255 K HA 0.665 4.985 4.320 0.000 0.000 0.248 255 K C 0.976 177.574 176.600 -0.003 0.000 0.969 255 K CA -0.171 56.116 56.287 -0.001 0.000 0.882 255 K CB 1.151 33.650 32.500 -0.001 0.000 1.080 255 K HN 1.328 nan 8.250 nan 0.000 0.441 256 G N 1.363 110.160 108.800 -0.005 0.000 2.248 256 G HA2 -0.248 3.712 3.960 0.000 0.000 0.263 256 G HA3 -0.248 3.712 3.960 0.000 0.000 0.263 256 G C 0.095 174.986 174.900 -0.016 0.000 1.082 256 G CA 0.505 45.598 45.100 -0.010 0.000 0.863 256 G HN 0.688 nan 8.290 nan 0.000 0.495 257 T N -2.784 111.764 114.554 -0.010 0.000 2.913 257 T HA 0.748 5.098 4.350 0.000 0.000 0.287 257 T C 1.800 176.486 174.700 -0.022 0.000 1.008 257 T CA 0.337 62.432 62.100 -0.008 0.000 1.067 257 T CB 1.924 70.798 68.868 0.009 0.000 0.996 257 T HN 1.459 nan 8.240 nan 0.000 0.513 258 A N 1.639 124.444 122.820 -0.025 0.000 1.903 258 A HA -0.189 4.131 4.320 0.000 0.000 0.219 258 A C 2.057 179.650 177.584 0.015 0.000 1.191 258 A CA 1.982 53.980 52.037 -0.064 0.000 0.638 258 A CB -0.985 18.013 19.000 -0.003 0.000 0.823 258 A HN 0.933 nan 8.150 nan 0.000 0.451 259 D N -0.576 119.896 120.400 0.120 0.000 2.117 259 D HA -0.119 4.521 4.640 0.000 0.000 0.198 259 D C 1.949 178.326 176.300 0.128 0.000 0.982 259 D CA 1.497 55.612 54.000 0.192 0.000 0.828 259 D CB -0.407 40.467 40.800 0.123 0.000 0.967 259 D HN 0.687 nan 8.370 nan 0.000 0.464 260 E N 0.862 121.096 120.200 0.057 0.000 2.118 260 E HA -0.165 4.185 4.350 0.000 0.000 0.195 260 E C 2.033 178.647 176.600 0.024 0.000 0.992 260 E CA 0.830 57.253 56.400 0.037 0.000 0.804 260 E CB 0.035 29.744 29.700 0.016 0.000 0.741 260 E HN 0.255 nan 8.360 nan 0.000 0.458 261 K N 0.132 120.518 120.400 -0.024 0.000 2.026 261 K HA -0.125 4.195 4.320 0.000 0.000 0.208 261 K C 1.907 178.462 176.600 -0.076 0.000 1.048 261 K CA 1.169 57.399 56.287 -0.096 0.000 0.929 261 K CB -0.199 32.178 32.500 -0.204 0.000 0.713 261 K HN 0.007 nan 8.250 nan 0.000 0.439 262 F N 1.318 121.239 119.950 -0.048 0.000 2.046 262 F HA -0.241 4.286 4.527 0.000 0.000 0.297 262 F C 2.566 178.349 175.800 -0.027 0.000 1.123 262 F CA 1.402 59.377 58.000 -0.042 0.000 1.199 262 F CB -1.066 37.913 39.000 -0.035 0.000 0.972 262 F HN 0.041 nan 8.300 nan 0.000 0.474 263 A N 0.140 123.080 122.820 0.200 0.000 1.881 263 A HA -0.291 4.029 4.320 0.000 0.000 0.219 263 A C 2.377 180.000 177.584 0.066 0.000 1.215 263 A CA 2.822 54.920 52.037 0.101 0.000 0.648 263 A CB -1.582 17.460 19.000 0.070 0.000 0.832 263 A HN 0.391 nan 8.150 nan 0.000 0.455 264 A N -1.193 121.655 122.820 0.047 0.000 2.067 264 A HA 0.124 4.444 4.320 0.000 0.000 0.219 264 A C 2.115 179.711 177.584 0.021 0.000 1.158 264 A CA 1.304 53.357 52.037 0.026 0.000 0.661 264 A CB -0.462 18.546 19.000 0.014 0.000 0.801 264 A HN 0.503 nan 8.150 nan 0.000 0.452 265 L N -0.909 120.329 121.223 0.024 0.000 2.179 265 L HA -0.133 4.207 4.340 0.000 0.000 0.208 265 L C 2.485 179.376 176.870 0.034 0.000 1.096 265 L CA 1.198 56.045 54.840 0.012 0.000 0.779 265 L CB -0.433 41.625 42.059 -0.002 0.000 0.922 265 L HN 0.484 nan 8.230 nan 0.000 0.443 266 E N 0.323 120.557 120.200 0.058 0.000 2.072 266 E HA -0.186 4.164 4.350 0.000 0.000 0.191 266 E C 2.315 178.930 176.600 0.025 0.000 0.985 266 E CA 1.059 57.485 56.400 0.045 0.000 0.801 266 E CB -0.167 29.563 29.700 0.051 0.000 0.750 266 E HN 0.464 nan 8.360 nan 0.000 0.452 267 A N 1.716 124.550 122.820 0.023 0.000 1.917 267 A HA -0.141 4.179 4.320 0.000 0.000 0.219 267 A C 2.309 179.897 177.584 0.008 0.000 1.182 267 A CA 1.721 53.766 52.037 0.014 0.000 0.633 267 A CB -0.559 18.450 19.000 0.015 0.000 0.819 267 A HN 0.274 nan 8.150 nan 0.000 0.448 268 A N -1.111 121.714 122.820 0.009 0.000 2.259 268 A HA 0.429 4.749 4.320 0.000 0.000 0.208 268 A C 1.451 179.035 177.584 -0.001 0.000 1.201 268 A CA 0.922 52.960 52.037 0.003 0.000 0.824 268 A CB -1.378 17.628 19.000 0.009 0.000 0.838 268 A HN 2.014 nan 8.150 nan 0.000 0.485 269 G N -0.595 108.207 108.800 0.003 0.000 2.392 269 G HA2 -0.069 3.891 3.960 0.000 0.000 0.290 269 G HA3 -0.069 3.891 3.960 0.000 0.000 0.290 269 G C -0.303 174.598 174.900 0.002 0.000 1.032 269 G CA 0.299 45.400 45.100 0.001 0.000 1.269 269 G HN 0.856 nan 8.290 nan 0.000 0.511 270 V N 2.177 122.097 119.914 0.010 0.000 2.769 270 V HA 0.538 4.658 4.120 0.000 0.000 0.312 270 V C 0.434 176.541 176.094 0.022 0.000 1.061 270 V CA -1.404 60.901 62.300 0.009 0.000 0.931 270 V CB 2.086 33.911 31.823 0.004 0.000 1.010 270 V HN 0.363 nan 8.190 nan 0.000 0.433 271 K N 3.846 124.255 120.400 0.015 0.000 2.220 271 K HA 0.213 4.533 4.320 0.000 0.000 0.283 271 K C 0.299 176.934 176.600 0.058 0.000 1.098 271 K CA 0.017 56.318 56.287 0.023 0.000 0.928 271 K CB 0.406 32.907 32.500 0.002 0.000 1.214 271 K HN 0.993 nan 8.250 nan 0.000 0.442 272 T N -0.828 113.781 114.554 0.091 0.000 2.904 272 T HA 0.436 4.786 4.350 0.000 0.000 0.290 272 T C 0.190 174.976 174.700 0.142 0.000 1.018 272 T CA -0.753 61.460 62.100 0.189 0.000 1.075 272 T CB 1.443 70.488 68.868 0.295 0.000 0.986 272 T HN 0.057 nan 8.240 nan 0.000 0.523 273 V N 3.390 123.453 119.914 0.249 0.000 2.577 273 V HA 0.428 4.548 4.120 0.000 0.000 0.303 273 V C 0.871 177.113 176.094 0.247 0.000 1.042 273 V CA -0.960 61.436 62.300 0.160 0.000 0.872 273 V CB 1.923 33.819 31.823 0.121 0.000 0.998 273 V HN 0.832 nan 8.190 nan 0.000 0.423 274 R N 1.433 121.963 120.500 0.049 0.000 2.240 274 R HA 0.161 4.501 4.340 0.000 0.000 0.203 274 R C 0.803 177.204 176.300 0.170 0.000 1.011 274 R CA 0.358 56.485 56.100 0.045 0.000 1.007 274 R CB 0.475 30.702 30.300 -0.122 0.000 0.911 274 R HN 0.594 nan 8.270 nan 0.000 0.468 275 S N 0.551 116.273 115.700 0.036 0.000 2.519 275 S HA 0.224 4.694 4.470 0.000 0.000 0.309 275 S C 1.038 175.455 174.600 -0.305 0.000 1.100 275 S CA -0.733 57.422 58.200 -0.075 0.000 1.059 275 S CB 1.050 64.221 63.200 -0.049 0.000 1.008 275 S HN 0.255 nan 8.310 nan 0.000 0.478 276 L N 3.693 124.551 121.223 -0.608 0.000 2.549 276 L HA 0.283 4.623 4.340 0.000 0.000 0.229 276 L C 1.966 178.645 176.870 -0.318 0.000 1.158 276 L CA 1.327 55.725 54.840 -0.736 0.000 0.842 276 L CB -0.567 41.022 42.059 -0.784 0.000 0.952 276 L HN 0.645 nan 8.230 nan 0.000 0.452 277 A N 0.632 123.333 122.820 -0.199 0.000 1.930 277 A HA -0.118 4.202 4.320 0.000 0.000 0.217 277 A C 1.315 178.841 177.584 -0.097 0.000 1.175 277 A CA 1.409 53.382 52.037 -0.107 0.000 0.627 277 A CB -0.389 18.576 19.000 -0.058 0.000 0.815 277 A HN 0.590 nan 8.150 nan 0.000 0.443 278 D N -0.330 120.010 120.400 -0.101 0.000 2.889 278 D HA 0.254 4.894 4.640 0.000 0.000 0.243 278 D C 0.973 177.209 176.300 -0.106 0.000 1.270 278 D CA -0.088 53.867 54.000 -0.074 0.000 0.838 278 D CB 0.124 40.905 40.800 -0.031 0.000 1.040 278 D HN 0.466 nan 8.370 nan 0.000 0.480 279 I N 0.638 121.117 120.570 -0.152 0.000 2.333 279 I HA -0.094 4.076 4.170 0.000 0.000 0.246 279 I C 2.539 178.536 176.117 -0.200 0.000 1.106 279 I CA 0.868 62.082 61.300 -0.144 0.000 1.411 279 I CB -0.041 37.880 38.000 -0.132 0.000 1.082 279 I HN 0.130 nan 8.210 nan 0.000 0.420 280 G N 0.376 108.971 108.800 -0.342 0.000 2.459 280 G HA2 -0.250 3.710 3.960 0.000 0.000 0.217 280 G HA3 -0.250 3.710 3.960 0.000 0.000 0.217 280 G C 1.502 176.161 174.900 -0.401 0.000 1.183 280 G CA 0.536 45.250 45.100 -0.643 0.000 0.776 280 G HN 0.231 nan 8.290 nan 0.000 0.552 281 E N 0.833 120.907 120.200 -0.211 0.000 2.108 281 E HA -0.222 4.128 4.350 0.000 0.000 0.203 281 E C 2.892 179.547 176.600 0.091 0.000 1.022 281 E CA 1.384 57.870 56.400 0.144 0.000 0.823 281 E CB -0.637 29.135 29.700 0.119 0.000 0.744 281 E HN 0.374 nan 8.360 nan 0.000 0.456 282 A N 0.463 123.281 122.820 -0.003 0.000 2.067 282 A HA -0.068 4.253 4.320 0.000 0.000 0.219 282 A C 2.291 179.845 177.584 -0.050 0.000 1.158 282 A CA 0.673 52.702 52.037 -0.014 0.000 0.661 282 A CB -0.385 18.600 19.000 -0.026 0.000 0.801 282 A HN 0.187 nan 8.150 nan 0.000 0.452 283 L N -1.305 119.849 121.223 -0.116 0.000 2.313 283 L HA -0.034 4.306 4.340 0.000 0.000 0.214 283 L C 2.375 179.135 176.870 -0.183 0.000 1.119 283 L CA 0.852 55.526 54.840 -0.278 0.000 0.809 283 L CB -0.271 41.432 42.059 -0.593 0.000 0.933 283 L HN 0.371 nan 8.230 nan 0.000 0.449 284 K N -0.164 120.302 120.400 0.111 0.000 2.211 284 K HA -0.082 4.238 4.320 0.000 0.000 0.203 284 K C 1.095 177.774 176.600 0.132 0.000 1.050 284 K CA 1.021 57.482 56.287 0.290 0.000 0.945 284 K CB 0.111 32.819 32.500 0.347 0.000 0.732 284 K HN 0.177 nan 8.250 nan 0.000 0.451 285 T N 1.316 115.907 114.554 0.061 0.000 3.434 285 T HA 0.110 4.460 4.350 0.000 0.000 0.249 285 T C -0.391 174.311 174.700 0.003 0.000 1.050 285 T CA 0.091 62.211 62.100 0.033 0.000 0.952 285 T CB -0.629 68.251 68.868 0.021 0.000 1.046 285 T HN 0.090 nan 8.240 nan 0.000 0.590 286 V N 0.000 119.910 119.914 -0.006 0.000 2.409 286 V HA 0.000 4.120 4.120 0.000 0.000 0.244 286 V CA 0.000 62.281 62.300 -0.031 0.000 1.235 286 V CB 0.000 31.791 31.823 -0.054 0.000 1.184 286 V HN 0.000 nan 8.190 nan 0.000 0.556