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 1qqp_1_1 DATA FIRST_RESID 1 DATA SEQUENCE TTSAGESADP VTTTVENYGG ETQIQRRQHT DVSFIMDRFV KVTPQNQINI DATA SEQUENCE LDLMQVPSHT LVGALLRAST YYFSDLEIAV KHEGDLTWVP NGAPEKALDN DATA SEQUENCE TTNPTAYHKA PLTRLALPYT APHRVLATVY NGECXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXRTLP TSFNYGAIKA TRVTELLYRM KRAETYCPRP LLAIHPTEAR DATA SEQUENCE HKQKIVAPVK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.712 174.700 0.021 0.000 1.109 1 T CA 0.000 62.114 62.100 0.024 0.000 1.349 1 T CB 0.000 68.878 68.868 0.017 0.000 0.612 2 T N 0.753 115.317 114.554 0.017 0.000 2.927 2 T HA 0.885 5.235 4.350 -0.000 0.000 0.281 2 T C 0.124 174.831 174.700 0.012 0.000 0.998 2 T CA 0.094 62.203 62.100 0.014 0.000 1.019 2 T CB 1.277 70.153 68.868 0.013 0.000 1.061 2 T HN 1.445 nan 8.240 nan 0.000 0.518 3 S N -0.387 115.320 115.700 0.011 0.000 2.636 3 S HA 0.667 5.137 4.470 -0.000 0.000 0.268 3 S C -0.809 173.796 174.600 0.009 0.000 1.159 3 S CA -0.908 57.298 58.200 0.010 0.000 0.815 3 S CB 0.755 63.961 63.200 0.010 0.000 1.130 3 S HN 1.451 nan 8.310 nan 0.000 0.471 4 A N 0.518 123.343 122.820 0.008 0.000 2.376 4 A HA 0.611 4.931 4.320 -0.000 0.000 0.298 4 A C 1.304 178.894 177.584 0.009 0.000 1.271 4 A CA -0.118 51.924 52.037 0.008 0.000 0.926 4 A CB -0.894 18.110 19.000 0.007 0.000 1.141 4 A HN 1.530 nan 8.150 nan 0.000 0.539 5 G N 1.685 110.490 108.800 0.009 0.000 2.509 5 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.218 5 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.218 5 G C 0.912 175.818 174.900 0.009 0.000 1.124 5 G CA 0.775 45.880 45.100 0.010 0.000 0.776 5 G HN 0.743 nan 8.290 nan 0.000 0.547 6 E N 0.490 120.695 120.200 0.009 0.000 2.274 6 E HA 0.052 4.402 4.350 -0.000 0.000 0.194 6 E C 1.677 178.282 176.600 0.009 0.000 0.996 6 E CA 0.244 56.649 56.400 0.008 0.000 0.840 6 E CB 0.077 29.781 29.700 0.007 0.000 0.772 6 E HN 0.314 nan 8.360 nan 0.000 0.491 7 S N -0.332 115.374 115.700 0.009 0.000 2.580 7 S HA 0.366 4.836 4.470 -0.000 0.000 0.274 7 S C 0.952 175.558 174.600 0.010 0.000 1.329 7 S CA -0.073 58.132 58.200 0.009 0.000 1.036 7 S CB 1.369 64.574 63.200 0.009 0.000 0.919 7 S HN 0.176 nan 8.310 nan 0.000 0.515 8 A N 2.887 125.714 122.820 0.011 0.000 2.251 8 A HA 0.209 4.529 4.320 -0.000 0.000 0.209 8 A C 0.264 177.856 177.584 0.012 0.000 1.187 8 A CA -0.184 51.860 52.037 0.012 0.000 0.823 8 A CB -0.396 18.613 19.000 0.014 0.000 0.846 8 A HN 0.837 nan 8.150 nan 0.000 0.486 9 D N 2.712 123.118 120.400 0.011 0.000 2.472 9 D HA 0.190 4.829 4.640 -0.000 0.000 0.248 9 D C -2.041 174.265 176.300 0.010 0.000 1.174 9 D CA -0.487 53.519 54.000 0.010 0.000 0.883 9 D CB 0.510 41.316 40.800 0.009 0.000 1.149 9 D HN 0.295 nan 8.370 nan 0.000 0.488 10 P HA 0.082 nan 4.420 nan 0.000 0.271 10 P C -0.609 176.696 177.300 0.009 0.000 1.216 10 P CA -0.339 62.767 63.100 0.010 0.000 0.776 10 P CB 0.881 32.587 31.700 0.010 0.000 0.881 11 V N 3.218 123.138 119.914 0.009 0.000 2.409 11 V HA 0.321 4.441 4.120 -0.000 0.000 0.291 11 V C 0.200 176.299 176.094 0.009 0.000 1.020 11 V CA -0.149 62.156 62.300 0.009 0.000 0.848 11 V CB 1.794 33.624 31.823 0.011 0.000 0.990 11 V HN 0.573 nan 8.190 nan 0.000 0.430 12 T N 3.165 117.722 114.554 0.006 0.000 3.064 12 T HA 0.326 4.676 4.350 -0.000 0.000 0.367 12 T C 0.295 174.995 174.700 0.000 0.000 1.202 12 T CA -0.450 61.652 62.100 0.004 0.000 1.133 12 T CB 0.770 69.639 68.868 0.001 0.000 1.074 12 T HN 0.889 nan 8.240 nan 0.000 0.519 13 T N 0.875 115.432 114.554 0.005 0.000 2.788 13 T HA 0.643 4.993 4.350 -0.000 0.000 0.287 13 T C 0.585 175.275 174.700 -0.017 0.000 1.007 13 T CA -0.618 61.481 62.100 -0.001 0.000 1.005 13 T CB 0.998 69.876 68.868 0.017 0.000 1.012 13 T HN 0.535 nan 8.240 nan 0.000 0.530 14 T N -2.448 112.078 114.554 -0.047 0.000 2.901 14 T HA 0.467 4.817 4.350 -0.000 0.000 0.293 14 T C 1.384 175.975 174.700 -0.182 0.000 1.084 14 T CA -0.340 61.711 62.100 -0.083 0.000 1.008 14 T CB 1.273 70.093 68.868 -0.079 0.000 1.170 14 T HN 0.983 nan 8.240 nan 0.000 0.509 15 V N -1.275 118.491 119.914 -0.247 0.000 2.867 15 V HA 0.001 4.121 4.120 -0.000 0.000 0.260 15 V C 2.031 177.755 176.094 -0.617 0.000 1.099 15 V CA 1.478 63.440 62.300 -0.564 0.000 1.122 15 V CB -1.415 30.195 31.823 -0.356 0.000 0.708 15 V HN 0.857 nan 8.190 nan 0.000 0.490 16 E N 1.502 121.514 120.200 -0.313 0.000 2.267 16 E HA -0.151 4.198 4.350 -0.000 0.000 0.197 16 E C 1.967 178.436 176.600 -0.217 0.000 0.998 16 E CA 1.314 57.582 56.400 -0.220 0.000 0.830 16 E CB -0.526 29.100 29.700 -0.123 0.000 0.751 16 E HN 0.670 nan 8.360 nan 0.000 0.491 17 N N -0.211 118.344 118.700 -0.242 0.000 2.137 17 N HA -0.195 4.545 4.740 -0.000 0.000 0.190 17 N C 0.770 176.267 175.510 -0.021 0.000 1.017 17 N CA 1.297 54.287 53.050 -0.101 0.000 0.859 17 N CB -0.165 38.315 38.487 -0.012 0.000 1.002 17 N HN 0.497 nan 8.380 nan 0.000 0.428 18 Y N -3.957 116.343 120.300 0.000 0.000 2.720 18 Y HA 0.624 5.174 4.550 -0.000 0.000 0.268 18 Y C 1.066 176.965 175.900 -0.000 0.000 1.142 18 Y CA -0.424 57.676 58.100 0.000 0.000 1.193 18 Y CB 0.130 38.591 38.460 0.001 0.000 1.176 18 Y HN -0.040 nan 8.280 nan 0.000 0.542 19 G N -0.307 108.462 108.800 -0.052 0.000 2.159 19 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.227 19 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.227 19 G C 0.542 175.411 174.900 -0.052 0.000 0.986 19 G CA -0.248 44.841 45.100 -0.018 0.000 0.651 19 G HN 0.974 nan 8.290 nan 0.000 0.523 20 G N -0.760 107.939 108.800 -0.169 0.000 2.532 20 G HA2 0.621 4.581 3.960 -0.000 0.000 0.291 20 G HA3 0.621 4.581 3.960 -0.000 0.000 0.291 20 G C -0.379 174.455 174.900 -0.110 0.000 1.349 20 G CA 0.267 45.294 45.100 -0.122 0.000 1.038 20 G HN 0.577 nan 8.290 nan 0.000 0.518 21 E N -1.058 119.095 120.200 -0.078 0.000 2.263 21 E HA 0.386 4.736 4.350 -0.000 0.000 0.268 21 E C -0.794 175.773 176.600 -0.056 0.000 0.884 21 E CA -0.538 55.824 56.400 -0.062 0.000 0.766 21 E CB 1.394 31.071 29.700 -0.038 0.000 1.196 21 E HN 0.304 nan 8.360 nan 0.000 0.416 22 T N 4.125 118.644 114.554 -0.059 0.000 2.870 22 T HA 0.097 4.447 4.350 -0.000 0.000 0.300 22 T C -0.084 174.596 174.700 -0.034 0.000 0.989 22 T CA -0.379 61.693 62.100 -0.047 0.000 1.139 22 T CB 0.813 69.653 68.868 -0.048 0.000 0.920 22 T HN 0.371 nan 8.240 nan 0.000 0.537 23 Q N 1.419 121.202 119.800 -0.027 0.000 2.166 23 Q HA 0.504 4.844 4.340 -0.000 0.000 0.226 23 Q C 0.277 176.262 176.000 -0.025 0.000 0.989 23 Q CA -0.887 54.902 55.803 -0.024 0.000 0.966 23 Q CB 0.834 29.560 28.738 -0.019 0.000 1.173 23 Q HN 0.714 nan 8.270 nan 0.000 0.509 24 I N -0.829 119.726 120.570 -0.025 0.000 2.532 24 I HA 0.291 4.461 4.170 -0.000 0.000 0.292 24 I C -0.709 175.389 176.117 -0.032 0.000 1.014 24 I CA -0.391 60.892 61.300 -0.028 0.000 1.340 24 I CB 0.980 38.962 38.000 -0.029 0.000 1.422 24 I HN 0.375 nan 8.210 nan 0.000 0.528 25 Q N 4.777 124.556 119.800 -0.035 0.000 2.387 25 Q HA 0.695 5.035 4.340 -0.000 0.000 0.273 25 Q C -1.216 174.752 176.000 -0.054 0.000 1.089 25 Q CA -0.739 55.039 55.803 -0.040 0.000 0.824 25 Q CB 1.614 30.332 28.738 -0.032 0.000 1.367 25 Q HN 0.645 nan 8.270 nan 0.000 0.443 26 R N 1.263 121.720 120.500 -0.072 0.000 2.422 26 R HA 0.437 4.777 4.340 -0.000 0.000 0.307 26 R C -0.421 175.806 176.300 -0.122 0.000 1.004 26 R CA -0.474 55.564 56.100 -0.102 0.000 0.882 26 R CB 1.335 31.560 30.300 -0.124 0.000 1.164 26 R HN 0.574 nan 8.270 nan 0.000 0.489 27 R N 1.773 122.212 120.500 -0.102 0.000 2.694 27 R HA 0.041 4.381 4.340 -0.000 0.000 0.334 27 R C 0.587 176.826 176.300 -0.101 0.000 1.143 27 R CA -0.136 55.914 56.100 -0.083 0.000 1.073 27 R CB 0.535 30.810 30.300 -0.042 0.000 1.366 27 R HN 0.441 nan 8.270 nan 0.000 0.577 28 Q N -0.258 119.428 119.800 -0.191 0.000 2.170 28 Q HA -0.148 4.192 4.340 -0.000 0.000 0.203 28 Q C 1.132 177.012 176.000 -0.201 0.000 0.976 28 Q CA 1.358 57.015 55.803 -0.242 0.000 0.858 28 Q CB -0.066 28.452 28.738 -0.367 0.000 0.907 28 Q HN 0.388 nan 8.270 nan 0.000 0.433 29 H N -1.091 117.856 119.070 -0.205 0.000 2.546 29 H HA 0.049 4.605 4.556 -0.000 0.000 0.277 29 H C 1.327 176.717 175.328 0.103 0.000 1.004 29 H CA 1.506 57.522 56.048 -0.054 0.000 1.231 29 H CB -0.152 29.624 29.762 0.024 0.000 1.382 29 H HN 0.385 nan 8.280 nan 0.000 0.580 30 T N -2.616 112.031 114.554 0.153 0.000 3.134 30 T HA 0.048 4.398 4.350 -0.000 0.000 0.260 30 T C 0.422 175.180 174.700 0.097 0.000 1.027 30 T CA -0.431 61.739 62.100 0.118 0.000 0.913 30 T CB -0.051 68.859 68.868 0.070 0.000 1.046 30 T HN 0.102 nan 8.240 nan 0.000 0.553 31 D N 0.834 121.301 120.400 0.111 0.000 2.417 31 D HA 0.183 4.823 4.640 -0.000 0.000 0.250 31 D C 1.349 177.729 176.300 0.132 0.000 1.166 31 D CA -0.264 53.793 54.000 0.096 0.000 0.881 31 D CB 1.166 42.018 40.800 0.086 0.000 1.164 31 D HN -0.121 nan 8.370 nan 0.000 0.467 32 V N 3.262 123.219 119.914 0.072 0.000 2.287 32 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 32 V C 2.343 178.470 176.094 0.055 0.000 1.053 32 V CA 2.062 64.391 62.300 0.049 0.000 1.027 32 V CB -0.727 31.101 31.823 0.009 0.000 0.646 32 V HN 0.764 nan 8.190 nan 0.000 0.447 33 S N -0.859 114.883 115.700 0.070 0.000 2.368 33 S HA -0.226 4.244 4.470 -0.000 0.000 0.225 33 S C 1.904 176.553 174.600 0.081 0.000 1.030 33 S CA 2.037 60.276 58.200 0.065 0.000 0.999 33 S CB -0.443 62.801 63.200 0.074 0.000 0.844 33 S HN 0.591 nan 8.310 nan 0.000 0.459 34 F N 1.170 121.116 119.950 -0.007 0.000 2.113 34 F HA 0.030 4.557 4.527 -0.000 0.000 0.297 34 F C 1.877 177.660 175.800 -0.028 0.000 1.103 34 F CA 1.370 59.365 58.000 -0.008 0.000 1.248 34 F CB -0.423 38.590 39.000 0.022 0.000 0.999 34 F HN 0.270 nan 8.300 nan 0.000 0.475 35 I N 0.355 120.948 120.570 0.038 0.000 2.394 35 I HA -0.249 3.921 4.170 -0.000 0.000 0.251 35 I C 1.828 177.838 176.117 -0.178 0.000 1.136 35 I CA 1.359 62.600 61.300 -0.098 0.000 1.425 35 I CB -0.350 37.688 38.000 0.064 0.000 1.079 35 I HN 0.154 nan 8.210 nan 0.000 0.425 36 M N -0.823 118.698 119.600 -0.132 0.000 2.558 36 M HA 0.033 4.513 4.480 -0.000 0.000 0.255 36 M C 0.618 176.798 176.300 -0.200 0.000 1.113 36 M CA 0.515 55.727 55.300 -0.145 0.000 1.097 36 M CB -1.216 31.320 32.600 -0.107 0.000 1.426 36 M HN 0.111 nan 8.290 nan 0.000 0.488 37 D N 3.330 123.582 120.400 -0.246 0.000 2.688 37 D HA 0.166 4.806 4.640 -0.000 0.000 0.228 37 D C -0.146 175.955 176.300 -0.332 0.000 1.116 37 D CA 0.101 53.937 54.000 -0.275 0.000 1.023 37 D CB -0.018 40.642 40.800 -0.233 0.000 1.100 37 D HN 0.349 nan 8.370 nan 0.000 0.487 38 R N 0.064 120.374 120.500 -0.317 0.000 2.664 38 R HA 0.314 4.654 4.340 -0.000 0.000 0.266 38 R C -1.054 175.101 176.300 -0.241 0.000 1.046 38 R CA -0.844 55.094 56.100 -0.271 0.000 0.885 38 R CB 0.099 30.276 30.300 -0.205 0.000 1.254 38 R HN -0.179 nan 8.270 nan 0.000 0.465 39 F N 0.872 120.775 119.950 -0.079 0.000 2.459 39 F HA 0.436 4.963 4.527 -0.000 0.000 0.346 39 F C 0.545 176.316 175.800 -0.049 0.000 1.128 39 F CA 0.052 58.019 58.000 -0.056 0.000 1.268 39 F CB 1.590 40.558 39.000 -0.054 0.000 1.161 39 F HN 0.275 nan 8.300 nan 0.000 0.583 40 V N 4.116 124.149 119.914 0.198 0.000 2.760 40 V HA 0.418 4.538 4.120 -0.000 0.000 0.309 40 V C -0.892 175.264 176.094 0.103 0.000 1.077 40 V CA -1.005 61.356 62.300 0.101 0.000 0.910 40 V CB 1.826 33.673 31.823 0.041 0.000 1.008 40 V HN 0.763 nan 8.190 nan 0.000 0.424 41 K N 4.836 125.265 120.400 0.048 0.000 2.218 41 K HA 0.720 5.040 4.320 -0.000 0.000 0.276 41 K C -0.640 175.978 176.600 0.030 0.000 1.022 41 K CA -0.247 56.049 56.287 0.014 0.000 0.946 41 K CB 1.572 34.071 32.500 -0.002 0.000 1.000 41 K HN 0.837 nan 8.250 nan 0.000 0.468 42 V N -0.115 119.805 119.914 0.010 0.000 3.046 42 V HA 0.542 4.662 4.120 -0.000 0.000 0.316 42 V C -0.402 175.704 176.094 0.019 0.000 1.104 42 V CA -0.858 61.472 62.300 0.050 0.000 1.006 42 V CB 1.520 33.424 31.823 0.136 0.000 1.058 42 V HN 0.871 nan 8.190 nan 0.000 0.440 43 T N 3.518 118.095 114.554 0.038 0.000 2.749 43 T HA 0.562 4.912 4.350 -0.000 0.000 0.295 43 T C -1.761 172.954 174.700 0.024 0.000 0.936 43 T CA -1.071 61.044 62.100 0.025 0.000 1.060 43 T CB 0.776 69.663 68.868 0.032 0.000 0.904 43 T HN 0.946 nan 8.240 nan 0.000 0.500 44 P HA 0.328 nan 4.420 nan 0.000 0.278 44 P C -0.666 176.645 177.300 0.019 0.000 1.258 44 P CA -0.706 62.399 63.100 0.010 0.000 0.811 44 P CB 0.848 32.544 31.700 -0.008 0.000 1.063 45 Q N 1.109 120.923 119.800 0.024 0.000 2.260 45 Q HA 0.168 4.508 4.340 -0.000 0.000 0.238 45 Q C 1.293 177.304 176.000 0.018 0.000 0.948 45 Q CA -0.471 55.346 55.803 0.023 0.000 0.895 45 Q CB 0.501 29.256 28.738 0.028 0.000 1.218 45 Q HN 0.392 nan 8.270 nan 0.000 0.470 46 N N 0.496 119.205 118.700 0.015 0.000 2.069 46 N HA -0.184 4.556 4.740 -0.000 0.000 0.191 46 N C 1.091 176.610 175.510 0.015 0.000 1.031 46 N CA 1.684 54.742 53.050 0.014 0.000 0.852 46 N CB 0.403 38.896 38.487 0.010 0.000 1.018 46 N HN 0.507 nan 8.380 nan 0.000 0.423 47 Q N -0.689 119.119 119.800 0.013 0.000 2.517 47 Q HA 0.324 4.664 4.340 -0.000 0.000 0.188 47 Q C 0.200 176.207 176.000 0.012 0.000 0.736 47 Q CA -0.189 55.621 55.803 0.011 0.000 0.834 47 Q CB 0.854 29.595 28.738 0.006 0.000 1.198 47 Q HN 0.110 nan 8.270 nan 0.000 0.596 48 I N 2.815 123.392 120.570 0.012 0.000 2.416 48 I HA 0.122 4.292 4.170 -0.000 0.000 0.288 48 I C -0.505 175.629 176.117 0.029 0.000 1.051 48 I CA -0.029 61.280 61.300 0.016 0.000 1.375 48 I CB 0.442 38.447 38.000 0.009 0.000 1.407 48 I HN 0.195 nan 8.210 nan 0.000 0.516 49 N N 7.358 126.084 118.700 0.043 0.000 2.448 49 N HA 0.361 5.101 4.740 -0.000 0.000 0.279 49 N C -0.791 174.779 175.510 0.099 0.000 1.025 49 N CA -0.645 52.445 53.050 0.067 0.000 0.898 49 N CB 2.339 40.862 38.487 0.060 0.000 1.303 49 N HN 0.299 nan 8.380 nan 0.000 0.495 50 I N 2.639 123.273 120.570 0.106 0.000 2.529 50 I HA 0.173 4.343 4.170 -0.000 0.000 0.284 50 I C 0.752 176.995 176.117 0.211 0.000 1.082 50 I CA -0.311 61.065 61.300 0.127 0.000 1.406 50 I CB 0.434 38.492 38.000 0.097 0.000 1.405 50 I HN 0.288 nan 8.210 nan 0.000 0.548 51 L N 5.895 127.278 121.223 0.267 0.000 2.295 51 L HA 0.236 4.576 4.340 -0.000 0.000 0.288 51 L C -0.266 176.763 176.870 0.264 0.000 1.079 51 L CA -0.007 55.060 54.840 0.378 0.000 0.830 51 L CB 0.107 42.440 42.059 0.456 0.000 1.200 51 L HN 0.533 nan 8.230 nan 0.000 0.438 52 D N 3.495 123.977 120.400 0.136 0.000 2.602 52 D HA 0.207 4.847 4.640 -0.000 0.000 0.245 52 D C 0.585 176.782 176.300 -0.172 0.000 1.325 52 D CA -0.526 53.516 54.000 0.070 0.000 0.952 52 D CB 1.542 42.413 40.800 0.118 0.000 1.317 52 D HN 0.285 nan 8.370 nan 0.000 0.577 53 L N 2.300 123.378 121.223 -0.242 0.000 2.353 53 L HA -0.096 4.243 4.340 -0.000 0.000 0.220 53 L C 1.938 178.687 176.870 -0.202 0.000 1.133 53 L CA 0.626 55.220 54.840 -0.410 0.000 0.798 53 L CB -0.282 41.559 42.059 -0.364 0.000 0.922 53 L HN 0.497 nan 8.230 nan 0.000 0.445 54 M N -0.846 118.721 119.600 -0.055 0.000 2.630 54 M HA -0.129 4.351 4.480 -0.000 0.000 0.254 54 M C 1.884 178.186 176.300 0.004 0.000 1.092 54 M CA 1.194 56.490 55.300 -0.007 0.000 1.087 54 M CB -0.796 31.840 32.600 0.060 0.000 1.453 54 M HN 0.348 nan 8.290 nan 0.000 0.509 55 Q N -0.271 119.535 119.800 0.010 0.000 2.369 55 Q HA 0.028 4.368 4.340 -0.000 0.000 0.206 55 Q C 0.325 176.365 176.000 0.065 0.000 0.963 55 Q CA 0.216 56.062 55.803 0.071 0.000 0.894 55 Q CB 0.218 29.053 28.738 0.163 0.000 0.965 55 Q HN 0.234 nan 8.270 nan 0.000 0.475 56 V N 3.573 123.496 119.914 0.014 0.000 2.529 56 V HA 0.025 4.145 4.120 -0.000 0.000 0.292 56 V C -2.057 174.015 176.094 -0.037 0.000 1.028 56 V CA -1.150 61.151 62.300 0.002 0.000 1.074 56 V CB 0.209 31.999 31.823 -0.054 0.000 0.958 56 V HN 0.103 nan 8.190 nan 0.000 0.481 57 P HA 0.026 nan 4.420 nan 0.000 0.265 57 P C 0.863 178.070 177.300 -0.156 0.000 1.193 57 P CA 0.185 63.235 63.100 -0.084 0.000 0.765 57 P CB 0.507 32.132 31.700 -0.125 0.000 0.823 58 S N 1.916 117.595 115.700 -0.036 0.000 2.474 58 S HA -0.192 4.278 4.470 -0.000 0.000 0.235 58 S C 1.441 176.028 174.600 -0.022 0.000 0.997 58 S CA 0.906 59.092 58.200 -0.022 0.000 0.949 58 S CB -1.061 62.159 63.200 0.033 0.000 0.766 58 S HN 0.641 nan 8.310 nan 0.000 0.517 59 H N 1.349 120.421 119.070 0.003 0.000 2.563 59 H HA 0.152 4.708 4.556 -0.000 0.000 0.264 59 H C 0.823 176.153 175.328 0.004 0.000 0.957 59 H CA 0.687 56.738 56.048 0.004 0.000 1.173 59 H CB -1.270 28.497 29.762 0.007 0.000 1.420 59 H HN 0.507 nan 8.280 nan 0.000 0.551 60 T N -1.224 113.028 114.554 -0.504 0.000 2.802 60 T HA 0.104 4.454 4.350 -0.000 0.000 0.305 60 T C 1.619 176.247 174.700 -0.121 0.000 1.053 60 T CA -0.303 61.630 62.100 -0.277 0.000 1.058 60 T CB 1.572 70.274 68.868 -0.276 0.000 0.988 60 T HN 0.287 nan 8.240 nan 0.000 0.539 61 L N 1.671 122.851 121.223 -0.073 0.000 1.989 61 L HA -0.093 4.247 4.340 -0.000 0.000 0.211 61 L C 2.541 179.368 176.870 -0.072 0.000 1.071 61 L CA 1.593 56.401 54.840 -0.052 0.000 0.749 61 L CB -0.590 41.444 42.059 -0.043 0.000 0.890 61 L HN 0.675 nan 8.230 nan 0.000 0.431 62 V N 0.185 120.047 119.914 -0.088 0.000 2.307 62 V HA -0.197 3.923 4.120 -0.000 0.000 0.245 62 V C 2.661 178.686 176.094 -0.115 0.000 1.045 62 V CA 1.830 64.068 62.300 -0.103 0.000 1.024 62 V CB -1.380 30.381 31.823 -0.102 0.000 0.651 62 V HN 0.674 nan 8.190 nan 0.000 0.449 63 G N -0.481 108.247 108.800 -0.119 0.000 2.418 63 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 63 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 63 G C 1.742 176.586 174.900 -0.092 0.000 1.158 63 G CA 1.069 46.099 45.100 -0.118 0.000 0.771 63 G HN 0.603 nan 8.290 nan 0.000 0.545 64 A N 0.453 123.228 122.820 -0.076 0.000 1.897 64 A HA 0.194 4.514 4.320 -0.000 0.000 0.215 64 A C 2.416 179.975 177.584 -0.042 0.000 1.181 64 A CA 1.040 53.052 52.037 -0.043 0.000 0.620 64 A CB -0.351 18.637 19.000 -0.021 0.000 0.821 64 A HN 0.333 nan 8.150 nan 0.000 0.443 65 L N -0.942 120.249 121.223 -0.052 0.000 2.093 65 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 65 L C 2.536 179.366 176.870 -0.067 0.000 1.085 65 L CA 0.948 55.760 54.840 -0.047 0.000 0.755 65 L CB -0.504 41.528 42.059 -0.045 0.000 0.904 65 L HN 0.462 nan 8.230 nan 0.000 0.435 66 L N 0.223 121.381 121.223 -0.108 0.000 2.046 66 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 66 L C 2.584 179.389 176.870 -0.109 0.000 1.077 66 L CA 1.734 56.475 54.840 -0.165 0.000 0.747 66 L CB -0.437 41.469 42.059 -0.255 0.000 0.896 66 L HN 0.072 nan 8.230 nan 0.000 0.432 67 R N -0.553 119.903 120.500 -0.074 0.000 2.280 67 R HA 0.069 4.409 4.340 -0.000 0.000 0.207 67 R C 1.757 178.048 176.300 -0.016 0.000 1.043 67 R CA 0.657 56.736 56.100 -0.034 0.000 1.006 67 R CB -0.369 29.917 30.300 -0.023 0.000 0.885 67 R HN 0.475 nan 8.270 nan 0.000 0.467 68 A N 0.797 123.606 122.820 -0.018 0.000 2.276 68 A HA 0.052 4.372 4.320 -0.000 0.000 0.212 68 A C 0.429 178.016 177.584 0.005 0.000 1.230 68 A CA 0.077 52.112 52.037 -0.005 0.000 0.844 68 A CB 0.017 19.014 19.000 -0.004 0.000 0.860 68 A HN 0.235 nan 8.150 nan 0.000 0.486 69 S N -2.932 112.775 115.700 0.011 0.000 2.568 69 S HA 0.535 5.005 4.470 -0.000 0.000 0.293 69 S C 0.484 175.103 174.600 0.032 0.000 1.089 69 S CA 0.160 58.388 58.200 0.046 0.000 0.945 69 S CB 1.620 64.874 63.200 0.090 0.000 1.077 69 S HN 0.061 nan 8.310 nan 0.000 0.485 70 T N 0.803 115.346 114.554 -0.019 0.000 2.866 70 T HA 0.205 4.555 4.350 -0.000 0.000 0.250 70 T C -0.559 173.957 174.700 -0.308 0.000 1.033 70 T CA 1.193 63.141 62.100 -0.253 0.000 1.145 70 T CB -0.392 68.173 68.868 -0.504 0.000 0.866 70 T HN 0.667 nan 8.240 nan 0.000 0.434 71 Y N 0.935 121.380 120.300 0.243 0.000 2.468 71 Y HA 0.590 5.140 4.550 -0.000 0.000 0.342 71 Y C -0.527 175.608 175.900 0.392 0.000 1.021 71 Y CA -2.191 56.029 58.100 0.200 0.000 1.079 71 Y CB 1.167 39.663 38.460 0.058 0.000 1.226 71 Y HN 0.284 nan 8.280 nan 0.000 0.460 72 Y N 0.065 120.575 120.300 0.351 0.000 2.638 72 Y HA 0.776 5.326 4.550 -0.000 0.000 0.335 72 Y C -2.212 173.877 175.900 0.314 0.000 1.155 72 Y CA -2.340 55.959 58.100 0.332 0.000 1.046 72 Y CB 1.787 40.354 38.460 0.179 0.000 1.303 72 Y HN 0.523 nan 8.280 nan 0.000 0.460 73 F N 1.997 122.122 119.950 0.291 0.000 2.591 73 F HA 0.806 5.333 4.527 -0.000 0.000 0.309 73 F C -1.161 174.778 175.800 0.232 0.000 1.098 73 F CA 0.011 58.068 58.000 0.095 0.000 0.937 73 F CB 2.160 41.114 39.000 -0.076 0.000 1.250 73 F HN 1.066 nan 8.300 nan 0.000 0.447 74 S N 3.488 118.550 115.700 -1.063 0.000 2.597 74 S HA 0.442 4.912 4.470 -0.000 0.000 0.274 74 S C -2.026 172.294 174.600 -0.467 0.000 1.132 74 S CA -1.095 56.762 58.200 -0.572 0.000 0.835 74 S CB 1.674 64.826 63.200 -0.081 0.000 1.092 74 S HN 0.591 nan 8.310 nan 0.000 0.457 75 D N -0.040 120.266 120.400 -0.156 0.000 2.506 75 D HA 0.778 5.418 4.640 -0.000 0.000 0.272 75 D C -0.646 175.643 176.300 -0.018 0.000 1.214 75 D CA -0.205 53.819 54.000 0.039 0.000 1.067 75 D CB 1.044 41.891 40.800 0.079 0.000 1.117 75 D HN 0.515 nan 8.370 nan 0.000 0.578 76 L N -0.408 120.798 121.223 -0.028 0.000 2.465 76 L HA 0.363 4.702 4.340 -0.000 0.000 0.257 76 L C -1.321 175.493 176.870 -0.094 0.000 0.988 76 L CA -0.372 54.391 54.840 -0.129 0.000 0.827 76 L CB 2.155 44.075 42.059 -0.231 0.000 1.397 76 L HN 0.262 nan 8.230 nan 0.000 0.410 77 E N 3.665 123.807 120.200 -0.097 0.000 2.266 77 E HA 0.671 5.021 4.350 -0.000 0.000 0.268 77 E C -1.344 175.318 176.600 0.103 0.000 0.879 77 E CA -0.740 55.645 56.400 -0.026 0.000 0.762 77 E CB 2.791 32.456 29.700 -0.058 0.000 1.199 77 E HN 0.605 nan 8.360 nan 0.000 0.422 78 I N -1.657 118.997 120.570 0.141 0.000 2.785 78 I HA 0.874 5.044 4.170 -0.000 0.000 0.302 78 I C -1.032 175.154 176.117 0.114 0.000 1.069 78 I CA -1.083 60.307 61.300 0.150 0.000 1.045 78 I CB 2.208 40.212 38.000 0.006 0.000 1.236 78 I HN 0.457 nan 8.210 nan 0.000 0.429 79 A N 4.840 127.640 122.820 -0.032 0.000 2.343 79 A HA 0.833 5.153 4.320 -0.000 0.000 0.308 79 A C -1.011 176.483 177.584 -0.150 0.000 1.092 79 A CA -0.579 51.338 52.037 -0.199 0.000 0.751 79 A CB 1.602 20.250 19.000 -0.588 0.000 1.203 79 A HN 0.586 nan 8.150 nan 0.000 0.452 80 V N 2.356 122.234 119.914 -0.061 0.000 2.638 80 V HA 0.426 4.546 4.120 -0.000 0.000 0.306 80 V C -0.292 175.854 176.094 0.086 0.000 1.052 80 V CA -0.810 61.497 62.300 0.012 0.000 0.885 80 V CB 2.027 33.888 31.823 0.064 0.000 0.999 80 V HN 0.868 nan 8.190 nan 0.000 0.424 81 K N 3.698 124.119 120.400 0.036 0.000 2.240 81 K HA 0.683 5.003 4.320 -0.000 0.000 0.271 81 K C -0.887 175.760 176.600 0.077 0.000 1.018 81 K CA -0.518 55.764 56.287 -0.009 0.000 0.874 81 K CB 1.095 33.571 32.500 -0.039 0.000 1.098 81 K HN 1.052 nan 8.250 nan 0.000 0.458 82 H N -0.492 118.603 119.070 0.041 0.000 3.016 82 H HA 0.383 4.939 4.556 -0.000 0.000 0.362 82 H C -1.261 174.140 175.328 0.122 0.000 1.233 82 H CA -1.115 54.969 56.048 0.059 0.000 1.124 82 H CB 1.121 30.911 29.762 0.047 0.000 1.850 82 H HN 0.309 nan 8.280 nan 0.000 0.549 83 E N 0.684 120.958 120.200 0.124 0.000 2.214 83 E HA 0.481 4.831 4.350 -0.000 0.000 0.274 83 E C 0.260 176.918 176.600 0.096 0.000 0.977 83 E CA -0.200 56.197 56.400 -0.004 0.000 0.827 83 E CB 1.702 31.376 29.700 -0.044 0.000 1.130 83 E HN 1.052 nan 8.360 nan 0.000 0.394 84 G N 2.713 111.503 108.800 -0.016 0.000 2.741 84 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.222 84 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.222 84 G C -0.981 174.029 174.900 0.184 0.000 1.364 84 G CA -0.675 44.441 45.100 0.028 0.000 0.866 84 G HN 0.571 nan 8.290 nan 0.000 0.555 85 D N -0.403 120.007 120.400 0.016 0.000 2.253 85 D HA 0.518 5.158 4.640 -0.000 0.000 0.249 85 D C 0.125 176.375 176.300 -0.084 0.000 1.049 85 D CA -0.251 53.731 54.000 -0.030 0.000 0.929 85 D CB 2.032 42.634 40.800 -0.329 0.000 1.176 85 D HN 0.500 nan 8.370 nan 0.000 0.437 86 L N 1.105 122.214 121.223 -0.190 0.000 2.287 86 L HA 0.346 4.686 4.340 -0.000 0.000 0.287 86 L C -0.492 176.330 176.870 -0.080 0.000 1.022 86 L CA 0.058 54.721 54.840 -0.295 0.000 0.814 86 L CB 1.502 43.160 42.059 -0.669 0.000 1.217 86 L HN 0.184 nan 8.230 nan 0.000 0.420 87 T N 4.224 118.765 114.554 -0.022 0.000 2.823 87 T HA 0.382 4.732 4.350 -0.000 0.000 0.279 87 T C -1.502 173.283 174.700 0.142 0.000 0.998 87 T CA -0.091 62.047 62.100 0.063 0.000 0.994 87 T CB 0.865 69.751 68.868 0.032 0.000 0.960 87 T HN 0.629 nan 8.240 nan 0.000 0.448 88 W N 4.559 125.854 121.300 -0.009 0.000 2.666 88 W HA 0.665 5.325 4.660 -0.000 0.000 0.334 88 W C -1.215 175.314 176.519 0.016 0.000 1.051 88 W CA -0.847 56.503 57.345 0.007 0.000 1.224 88 W CB 1.016 30.488 29.460 0.020 0.000 1.405 88 W HN 0.588 nan 8.180 nan 0.000 0.513 89 V N 3.872 123.255 119.914 -0.886 0.000 2.823 89 V HA 0.741 4.861 4.120 -0.000 0.000 0.312 89 V C -2.473 172.649 176.094 -1.621 0.000 1.072 89 V CA -2.772 58.947 62.300 -0.967 0.000 0.937 89 V CB 1.601 33.155 31.823 -0.449 0.000 1.013 89 V HN 0.562 nan 8.190 nan 0.000 0.430 90 P HA 0.117 nan 4.420 nan 0.000 0.276 90 P C -0.252 176.819 177.300 -0.381 0.000 1.261 90 P CA -0.385 62.226 63.100 -0.816 0.000 0.800 90 P CB 0.581 32.057 31.700 -0.375 0.000 1.066 91 N N 0.054 118.640 118.700 -0.190 0.000 2.357 91 N HA -0.044 4.695 4.740 -0.000 0.000 0.257 91 N C 1.287 176.715 175.510 -0.137 0.000 1.250 91 N CA 1.956 54.922 53.050 -0.140 0.000 0.862 91 N CB -0.420 37.978 38.487 -0.148 0.000 1.066 91 N HN 0.770 nan 8.380 nan 0.000 0.468 92 G N 1.369 110.101 108.800 -0.114 0.000 2.194 92 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.236 92 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.236 92 G C 0.152 174.992 174.900 -0.100 0.000 0.987 92 G CA 0.327 45.369 45.100 -0.097 0.000 0.635 92 G HN 0.981 nan 8.290 nan 0.000 0.520 93 A N 0.756 123.496 122.820 -0.134 0.000 2.388 93 A HA 0.682 5.002 4.320 -0.000 0.000 0.257 93 A C -1.350 176.175 177.584 -0.099 0.000 1.095 93 A CA -0.600 51.359 52.037 -0.130 0.000 0.791 93 A CB 0.055 18.941 19.000 -0.191 0.000 1.029 93 A HN 0.197 nan 8.150 nan 0.000 0.489 94 P HA 0.128 nan 4.420 nan 0.000 0.271 94 P C 0.713 177.974 177.300 -0.064 0.000 1.216 94 P CA -0.167 62.897 63.100 -0.060 0.000 0.776 94 P CB 0.686 32.357 31.700 -0.048 0.000 0.881 95 E N 2.187 122.356 120.200 -0.052 0.000 2.160 95 E HA -0.250 4.100 4.350 -0.000 0.000 0.195 95 E C 1.074 177.648 176.600 -0.043 0.000 0.991 95 E CA 1.274 57.645 56.400 -0.048 0.000 0.810 95 E CB 0.044 29.724 29.700 -0.033 0.000 0.742 95 E HN 0.354 nan 8.360 nan 0.000 0.466 96 K N -0.099 120.279 120.400 -0.037 0.000 2.211 96 K HA -0.128 4.192 4.320 -0.000 0.000 0.204 96 K C 2.056 178.635 176.600 -0.035 0.000 1.047 96 K CA 0.838 57.107 56.287 -0.031 0.000 0.935 96 K CB -0.111 32.374 32.500 -0.026 0.000 0.728 96 K HN 0.123 nan 8.250 nan 0.000 0.452 97 A N 1.385 124.176 122.820 -0.048 0.000 2.024 97 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 97 A C 1.956 179.510 177.584 -0.050 0.000 1.164 97 A CA 1.183 53.188 52.037 -0.053 0.000 0.643 97 A CB -0.608 18.344 19.000 -0.079 0.000 0.806 97 A HN 0.212 nan 8.150 nan 0.000 0.451 98 L N -0.535 120.656 121.223 -0.053 0.000 2.450 98 L HA -0.142 4.198 4.340 -0.000 0.000 0.224 98 L C 1.039 177.895 176.870 -0.023 0.000 1.149 98 L CA 0.859 55.674 54.840 -0.041 0.000 0.816 98 L CB -0.265 41.770 42.059 -0.039 0.000 0.932 98 L HN 0.294 nan 8.230 nan 0.000 0.449 99 D N -0.889 119.499 120.400 -0.020 0.000 2.339 99 D HA 0.046 4.686 4.640 -0.000 0.000 0.217 99 D C 0.092 176.389 176.300 -0.006 0.000 1.050 99 D CA 0.300 54.292 54.000 -0.013 0.000 0.856 99 D CB 0.154 40.946 40.800 -0.013 0.000 0.922 99 D HN 0.229 nan 8.370 nan 0.000 0.518 100 N N 0.374 119.072 118.700 -0.004 0.000 2.437 100 N HA 0.059 4.799 4.740 -0.000 0.000 0.259 100 N C 1.060 176.584 175.510 0.023 0.000 0.983 100 N CA 0.031 53.086 53.050 0.008 0.000 0.937 100 N CB 1.706 40.194 38.487 0.001 0.000 1.122 100 N HN -0.078 nan 8.380 nan 0.000 0.499 101 T N -2.238 112.340 114.554 0.041 0.000 3.160 101 T HA -0.023 4.327 4.350 -0.000 0.000 0.257 101 T C 1.253 176.005 174.700 0.087 0.000 1.147 101 T CA 0.597 62.739 62.100 0.072 0.000 1.064 101 T CB -0.177 68.748 68.868 0.095 0.000 0.949 101 T HN 0.247 nan 8.240 nan 0.000 0.526 102 T N 2.247 116.839 114.554 0.063 0.000 3.023 102 T HA 0.077 4.427 4.350 -0.000 0.000 0.266 102 T C 0.700 175.442 174.700 0.071 0.000 1.093 102 T CA 0.258 62.396 62.100 0.063 0.000 1.129 102 T CB -0.408 68.486 68.868 0.044 0.000 0.899 102 T HN 0.611 nan 8.240 nan 0.000 0.491 103 N N 2.003 120.741 118.700 0.062 0.000 2.479 103 N HA 0.164 4.904 4.740 -0.000 0.000 0.257 103 N C -2.816 172.776 175.510 0.138 0.000 1.232 103 N CA -1.273 51.823 53.050 0.077 0.000 0.920 103 N CB 0.280 38.781 38.487 0.023 0.000 1.105 103 N HN -0.016 nan 8.380 nan 0.000 0.444 104 P HA -0.074 nan 4.420 nan 0.000 0.253 104 P C -1.091 176.327 177.300 0.198 0.000 1.159 104 P CA 0.771 64.007 63.100 0.227 0.000 0.779 104 P CB 0.202 32.101 31.700 0.333 0.000 0.745 105 T N 3.054 117.707 114.554 0.165 0.000 2.840 105 T HA 0.585 4.935 4.350 -0.000 0.000 0.287 105 T C -0.293 174.532 174.700 0.209 0.000 0.991 105 T CA -0.437 61.759 62.100 0.160 0.000 0.964 105 T CB 1.352 70.318 68.868 0.164 0.000 0.954 105 T HN 0.201 nan 8.240 nan 0.000 0.438 106 A N 3.750 126.663 122.820 0.156 0.000 2.252 106 A HA 0.630 4.950 4.320 -0.000 0.000 0.309 106 A C -0.583 177.164 177.584 0.272 0.000 1.285 106 A CA -0.533 51.620 52.037 0.194 0.000 0.900 106 A CB 0.013 19.079 19.000 0.110 0.000 1.157 106 A HN 0.892 nan 8.150 nan 0.000 0.536 107 Y N 1.135 121.490 120.300 0.092 0.000 2.411 107 Y HA 0.071 4.621 4.550 -0.000 0.000 0.333 107 Y C 1.260 177.256 175.900 0.160 0.000 1.186 107 Y CA 0.269 58.444 58.100 0.125 0.000 1.381 107 Y CB 0.425 38.937 38.460 0.087 0.000 1.273 107 Y HN 0.844 nan 8.280 nan 0.000 0.546 108 H N 4.413 123.586 119.070 0.172 0.000 3.167 108 H HA 0.025 4.581 4.556 -0.000 0.000 0.306 108 H C -0.549 174.816 175.328 0.061 0.000 0.965 108 H CA 0.493 56.597 56.048 0.095 0.000 1.408 108 H CB 0.320 30.085 29.762 0.005 0.000 1.406 108 H HN 0.521 nan 8.280 nan 0.000 0.576 109 K N 4.338 124.421 120.400 -0.529 0.000 2.652 109 K HA 0.515 4.835 4.320 -0.000 0.000 0.249 109 K C -1.107 175.232 176.600 -0.435 0.000 0.986 109 K CA -0.632 55.468 56.287 -0.310 0.000 0.867 109 K CB 1.009 33.444 32.500 -0.107 0.000 1.201 109 K HN 0.748 nan 8.250 nan 0.000 0.450 110 A N 4.299 126.923 122.820 -0.326 0.000 2.520 110 A HA 0.189 4.509 4.320 -0.000 0.000 0.235 110 A C -1.463 176.033 177.584 -0.148 0.000 1.065 110 A CA -0.577 51.336 52.037 -0.208 0.000 0.764 110 A CB -0.145 18.824 19.000 -0.053 0.000 1.002 110 A HN 0.767 nan 8.150 nan 0.000 0.502 111 P HA 0.286 nan 4.420 nan 0.000 0.264 111 P C -0.540 176.662 177.300 -0.164 0.000 1.259 111 P CA 0.271 63.297 63.100 -0.124 0.000 0.841 111 P CB -0.241 31.409 31.700 -0.083 0.000 1.232 112 L N -5.154 115.959 121.223 -0.183 0.000 2.999 112 L HA 0.679 5.019 4.340 -0.000 0.000 0.274 112 L C -1.278 175.527 176.870 -0.108 0.000 1.044 112 L CA -0.725 54.019 54.840 -0.161 0.000 0.943 112 L CB 0.758 42.742 42.059 -0.125 0.000 1.522 112 L HN -0.462 nan 8.230 nan 0.000 0.400 113 T N 0.557 115.105 114.554 -0.009 0.000 2.807 113 T HA 0.670 5.020 4.350 -0.000 0.000 0.279 113 T C -0.850 173.853 174.700 0.005 0.000 0.993 113 T CA -0.439 61.689 62.100 0.046 0.000 0.970 113 T CB 1.446 70.439 68.868 0.209 0.000 0.950 113 T HN 0.746 nan 8.240 nan 0.000 0.441 114 R N 3.550 124.046 120.500 -0.006 0.000 2.494 114 R HA 0.736 5.076 4.340 -0.000 0.000 0.305 114 R C -1.491 174.817 176.300 0.014 0.000 0.959 114 R CA -0.646 55.455 56.100 0.002 0.000 0.864 114 R CB 0.703 31.006 30.300 0.006 0.000 1.159 114 R HN 0.560 nan 8.270 nan 0.000 0.446 115 L N 2.751 123.980 121.223 0.010 0.000 2.388 115 L HA 0.673 5.013 4.340 -0.000 0.000 0.264 115 L C -0.654 176.186 176.870 -0.051 0.000 0.998 115 L CA -1.214 53.603 54.840 -0.037 0.000 0.817 115 L CB 2.231 44.233 42.059 -0.095 0.000 1.338 115 L HN 0.726 nan 8.230 nan 0.000 0.414 116 A N 3.457 126.233 122.820 -0.073 0.000 2.292 116 A HA 0.853 5.173 4.320 -0.000 0.000 0.319 116 A C -0.840 176.649 177.584 -0.158 0.000 1.206 116 A CA -0.325 51.665 52.037 -0.079 0.000 0.835 116 A CB 0.607 19.580 19.000 -0.045 0.000 1.164 116 A HN 0.621 nan 8.150 nan 0.000 0.505 117 L N 4.008 125.126 121.223 -0.176 0.000 2.370 117 L HA 0.570 4.910 4.340 -0.000 0.000 0.266 117 L C -2.270 174.559 176.870 -0.068 0.000 1.002 117 L CA -2.076 52.596 54.840 -0.279 0.000 0.818 117 L CB 2.903 44.681 42.059 -0.468 0.000 1.325 117 L HN 0.531 nan 8.230 nan 0.000 0.418 118 P HA 0.101 nan 4.420 nan 0.000 0.282 118 P C -1.230 176.232 177.300 0.270 0.000 1.259 118 P CA -0.501 62.690 63.100 0.151 0.000 0.826 118 P CB 0.842 32.635 31.700 0.155 0.000 1.064 119 Y N 1.480 121.871 120.300 0.152 0.000 2.610 119 Y HA 0.107 4.657 4.550 -0.000 0.000 0.332 119 Y C 1.170 177.112 175.900 0.069 0.000 1.201 119 Y CA 1.478 59.609 58.100 0.052 0.000 1.465 119 Y CB 0.400 38.869 38.460 0.016 0.000 1.283 119 Y HN 0.461 nan 8.280 nan 0.000 0.563 120 T N 2.216 116.594 114.554 -0.294 0.000 3.209 120 T HA 0.561 4.911 4.350 -0.000 0.000 0.295 120 T C 0.268 174.780 174.700 -0.313 0.000 0.977 120 T CA 0.033 62.057 62.100 -0.127 0.000 0.922 120 T CB -0.467 68.436 68.868 0.059 0.000 1.152 120 T HN 0.740 nan 8.240 nan 0.000 0.527 121 A N 3.195 125.563 122.820 -0.753 0.000 2.425 121 A HA 0.573 4.893 4.320 -0.000 0.000 0.242 121 A C -0.739 176.701 177.584 -0.239 0.000 1.077 121 A CA -1.236 50.494 52.037 -0.513 0.000 0.781 121 A CB 0.310 18.916 19.000 -0.657 0.000 1.020 121 A HN 0.274 nan 8.150 nan 0.000 0.494 122 P HA 0.014 nan 4.420 nan 0.000 0.245 122 P C -0.103 177.028 177.300 -0.281 0.000 1.206 122 P CA 0.751 63.688 63.100 -0.272 0.000 0.781 122 P CB 0.036 31.527 31.700 -0.347 0.000 0.994 123 H N 0.444 119.529 119.070 0.024 0.000 2.496 123 H HA 0.209 4.765 4.556 -0.000 0.000 0.342 123 H C 1.748 177.123 175.328 0.078 0.000 1.170 123 H CA -0.380 55.683 56.048 0.025 0.000 1.274 123 H CB 1.574 31.314 29.762 -0.038 0.000 1.538 123 H HN 0.064 nan 8.280 nan 0.000 0.542 124 R N 0.623 121.191 120.500 0.113 0.000 2.115 124 R HA -0.002 4.338 4.340 -0.000 0.000 0.230 124 R C 0.457 176.737 176.300 -0.034 0.000 1.111 124 R CA 1.150 57.249 56.100 -0.001 0.000 0.976 124 R CB -0.177 30.068 30.300 -0.090 0.000 0.870 124 R HN 0.287 nan 8.270 nan 0.000 0.445 125 V N -2.695 117.203 119.914 -0.027 0.000 3.206 125 V HA 0.534 4.654 4.120 -0.000 0.000 0.305 125 V C -0.633 175.337 176.094 -0.207 0.000 1.257 125 V CA -1.380 60.873 62.300 -0.078 0.000 1.057 125 V CB 2.095 33.814 31.823 -0.174 0.000 1.075 125 V HN 0.010 nan 8.190 nan 0.000 0.443 126 L N 1.045 121.992 121.223 -0.460 0.000 2.335 126 L HA 1.017 5.356 4.340 -0.000 0.000 0.268 126 L C 0.275 176.768 176.870 -0.629 0.000 1.016 126 L CA -0.487 53.822 54.840 -0.886 0.000 0.805 126 L CB 1.897 43.358 42.059 -0.996 0.000 1.311 126 L HN 1.087 nan 8.230 nan 0.000 0.456 127 A N -0.883 121.644 122.820 -0.487 0.000 2.454 127 A HA 0.547 4.867 4.320 -0.000 0.000 0.302 127 A C 0.221 177.994 177.584 0.315 0.000 1.079 127 A CA -0.049 52.041 52.037 0.087 0.000 0.731 127 A CB 1.486 20.660 19.000 0.289 0.000 1.299 127 A HN 0.793 nan 8.150 nan 0.000 0.413 128 T N -1.722 113.005 114.554 0.287 0.000 3.067 128 T HA 0.326 4.676 4.350 -0.000 0.000 0.257 128 T C 0.474 175.285 174.700 0.184 0.000 1.105 128 T CA 1.066 63.311 62.100 0.242 0.000 1.104 128 T CB -0.908 68.035 68.868 0.126 0.000 0.925 128 T HN 1.637 nan 8.240 nan 0.000 0.498 129 V N -1.746 118.272 119.914 0.173 0.000 2.971 129 V HA 0.778 4.898 4.120 -0.000 0.000 0.309 129 V C -1.681 174.568 176.094 0.260 0.000 1.130 129 V CA -1.682 60.713 62.300 0.157 0.000 0.964 129 V CB 1.849 33.709 31.823 0.062 0.000 1.029 129 V HN 0.238 nan 8.190 nan 0.000 0.427 130 Y N 2.437 122.783 120.300 0.076 0.000 2.330 130 Y HA 0.535 5.085 4.550 -0.000 0.000 0.324 130 Y C -0.264 175.655 175.900 0.032 0.000 1.093 130 Y CA -0.689 57.461 58.100 0.084 0.000 1.103 130 Y CB 1.888 40.390 38.460 0.070 0.000 1.183 130 Y HN 0.863 nan 8.280 nan 0.000 0.433 131 N N 3.835 122.371 118.700 -0.273 0.000 3.050 131 N HA 0.226 4.966 4.740 -0.000 0.000 0.289 131 N C 0.477 175.822 175.510 -0.277 0.000 1.209 131 N CA 0.780 53.711 53.050 -0.199 0.000 1.154 131 N CB 0.438 38.844 38.487 -0.134 0.000 1.444 131 N HN 0.992 nan 8.380 nan 0.000 0.529 132 G N 0.760 109.461 108.800 -0.164 0.000 2.760 132 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.214 132 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.214 132 G C 0.039 174.939 174.900 0.000 0.000 1.212 132 G CA -0.188 44.881 45.100 -0.052 0.000 0.858 132 G HN 0.369 nan 8.290 nan 0.000 0.611 133 E N 0.883 121.103 120.200 0.033 0.000 1.944 133 E HA 0.286 4.636 4.350 -0.000 0.000 0.272 133 E C -0.554 176.050 176.600 0.006 0.000 1.195 133 E CA -0.190 56.221 56.400 0.018 0.000 0.926 133 E CB 0.966 30.679 29.700 0.023 0.000 1.051 133 E HN 0.163 nan 8.360 nan 0.000 0.404 158 T N 1.388 115.952 114.554 0.017 0.000 2.817 158 T HA 0.705 5.055 4.350 -0.000 0.000 0.293 158 T C 0.242 174.924 174.700 -0.029 0.000 0.964 158 T CA -0.051 62.046 62.100 -0.006 0.000 1.085 158 T CB -0.069 68.791 68.868 -0.013 0.000 0.921 158 T HN 0.517 nan 8.240 nan 0.000 0.502 159 L N 3.792 124.961 121.223 -0.090 0.000 2.334 159 L HA 0.455 4.795 4.340 -0.000 0.000 0.272 159 L C -1.908 174.684 176.870 -0.462 0.000 1.020 159 L CA -2.120 52.563 54.840 -0.261 0.000 0.812 159 L CB 1.817 43.795 42.059 -0.134 0.000 1.264 159 L HN 0.506 nan 8.230 nan 0.000 0.439 160 P HA -0.026 nan 4.420 nan 0.000 0.267 160 P C 0.703 177.735 177.300 -0.447 0.000 1.201 160 P CA -0.059 62.594 63.100 -0.745 0.000 0.775 160 P CB 0.507 31.503 31.700 -1.174 0.000 0.854 161 T N -2.621 111.803 114.554 -0.217 0.000 2.915 161 T HA -0.139 4.211 4.350 -0.000 0.000 0.269 161 T C 1.474 176.162 174.700 -0.020 0.000 1.071 161 T CA 1.329 63.374 62.100 -0.092 0.000 1.132 161 T CB -0.955 67.878 68.868 -0.058 0.000 0.878 161 T HN 0.410 nan 8.240 nan 0.000 0.479 162 S N 0.352 116.066 115.700 0.023 0.000 2.607 162 S HA 0.169 4.639 4.470 -0.000 0.000 0.224 162 S C 0.182 174.985 174.600 0.337 0.000 0.969 162 S CA -0.475 57.822 58.200 0.162 0.000 0.927 162 S CB -0.754 62.603 63.200 0.263 0.000 0.772 162 S HN 0.357 nan 8.310 nan 0.000 0.533 163 F N 4.434 124.364 119.950 -0.034 0.000 2.567 163 F HA 0.480 5.007 4.527 -0.000 0.000 0.352 163 F C 0.546 176.334 175.800 -0.021 0.000 1.229 163 F CA -1.805 56.164 58.000 -0.051 0.000 1.228 163 F CB -1.247 37.715 39.000 -0.063 0.000 1.568 163 F HN 0.483 nan 8.300 nan 0.000 0.634 164 N N -0.798 117.946 118.700 0.073 0.000 2.927 164 N HA 0.258 4.998 4.740 -0.000 0.000 0.248 164 N C -1.345 174.132 175.510 -0.056 0.000 1.443 164 N CA -0.809 52.301 53.050 0.100 0.000 0.870 164 N CB 0.729 39.282 38.487 0.110 0.000 1.444 164 N HN 0.061 nan 8.380 nan 0.000 0.519 165 Y N -0.009 120.329 120.300 0.062 0.000 2.720 165 Y HA 0.557 5.107 4.550 -0.000 0.000 0.277 165 Y C 1.247 177.319 175.900 0.287 0.000 1.144 165 Y CA 0.424 58.597 58.100 0.121 0.000 1.221 165 Y CB 0.307 38.853 38.460 0.142 0.000 1.163 165 Y HN 1.085 nan 8.280 nan 0.000 0.537 166 G N 0.842 109.771 108.800 0.215 0.000 2.512 166 G HA2 0.192 4.152 3.960 -0.000 0.000 0.210 166 G HA3 0.192 4.152 3.960 -0.000 0.000 0.210 166 G C -0.956 173.987 174.900 0.071 0.000 1.295 166 G CA -0.522 44.595 45.100 0.028 0.000 0.934 166 G HN 0.712 nan 8.290 nan 0.000 0.554 167 A N -0.985 121.791 122.820 -0.073 0.000 2.606 167 A HA 0.945 5.265 4.320 -0.000 0.000 0.293 167 A C -0.318 177.311 177.584 0.075 0.000 1.082 167 A CA 0.137 52.199 52.037 0.042 0.000 0.685 167 A CB 1.226 20.211 19.000 -0.026 0.000 1.284 167 A HN 2.341 nan 8.150 nan 0.000 0.408 168 I N -1.769 118.875 120.570 0.123 0.000 3.002 168 I HA 0.908 5.078 4.170 -0.000 0.000 0.310 168 I C -0.786 175.355 176.117 0.041 0.000 1.087 168 I CA -0.943 60.427 61.300 0.116 0.000 1.017 168 I CB 2.363 40.444 38.000 0.135 0.000 1.226 168 I HN 0.711 nan 8.210 nan 0.000 0.443 169 K N 2.762 123.169 120.400 0.012 0.000 2.542 169 K HA 0.850 5.170 4.320 -0.000 0.000 0.259 169 K C -1.966 174.614 176.600 -0.034 0.000 0.932 169 K CA -0.460 55.822 56.287 -0.007 0.000 0.820 169 K CB 2.492 34.987 32.500 -0.009 0.000 1.345 169 K HN 1.062 nan 8.250 nan 0.000 0.432 170 A N 1.434 124.241 122.820 -0.023 0.000 2.593 170 A HA 0.441 4.761 4.320 -0.000 0.000 0.290 170 A C 0.484 178.074 177.584 0.011 0.000 1.126 170 A CA -0.537 51.491 52.037 -0.016 0.000 0.695 170 A CB 1.230 20.223 19.000 -0.011 0.000 1.290 170 A HN 0.682 nan 8.150 nan 0.000 0.414 171 T N -0.073 114.493 114.554 0.020 0.000 2.699 171 T HA -0.058 4.292 4.350 -0.000 0.000 0.268 171 T C 0.900 175.610 174.700 0.016 0.000 1.036 171 T CA 2.134 64.240 62.100 0.009 0.000 1.147 171 T CB -0.200 68.667 68.868 -0.001 0.000 0.862 171 T HN 0.615 nan 8.240 nan 0.000 0.446 172 R N 0.062 120.586 120.500 0.039 0.000 2.515 172 R HA 0.479 4.819 4.340 -0.000 0.000 0.278 172 R C -2.274 174.067 176.300 0.070 0.000 1.107 172 R CA -0.341 55.781 56.100 0.037 0.000 0.945 172 R CB 1.702 32.014 30.300 0.019 0.000 1.219 172 R HN -0.037 nan 8.270 nan 0.000 0.434 173 V N 3.955 123.901 119.914 0.053 0.000 2.357 173 V HA 0.247 4.367 4.120 -0.000 0.000 0.284 173 V C 1.029 177.144 176.094 0.036 0.000 1.018 173 V CA -0.189 62.150 62.300 0.064 0.000 0.841 173 V CB 1.403 33.248 31.823 0.037 0.000 0.991 173 V HN 1.026 nan 8.190 nan 0.000 0.437 174 T N 0.556 115.130 114.554 0.033 0.000 2.990 174 T HA 0.298 4.648 4.350 -0.000 0.000 0.250 174 T C 0.327 175.023 174.700 -0.007 0.000 1.041 174 T CA 0.073 62.179 62.100 0.009 0.000 1.010 174 T CB 0.499 69.370 68.868 0.004 0.000 1.003 174 T HN 0.572 nan 8.240 nan 0.000 0.499 175 E N -0.129 120.062 120.200 -0.014 0.000 2.343 175 E HA 0.575 4.925 4.350 -0.000 0.000 0.278 175 E C -2.412 174.148 176.600 -0.066 0.000 0.910 175 E CA -0.971 55.404 56.400 -0.042 0.000 0.757 175 E CB 2.189 31.857 29.700 -0.054 0.000 1.218 175 E HN 0.173 nan 8.360 nan 0.000 0.435 176 L N 5.002 126.164 121.223 -0.103 0.000 2.476 176 L HA 0.502 4.842 4.340 -0.000 0.000 0.269 176 L C -2.229 174.504 176.870 -0.229 0.000 0.965 176 L CA -0.553 54.180 54.840 -0.178 0.000 0.845 176 L CB 1.534 43.469 42.059 -0.206 0.000 1.259 176 L HN 0.451 nan 8.230 nan 0.000 0.403 177 L N 5.012 126.095 121.223 -0.233 0.000 2.362 177 L HA 0.519 4.859 4.340 -0.000 0.000 0.271 177 L C -1.007 175.848 176.870 -0.024 0.000 1.002 177 L CA -0.520 54.256 54.840 -0.107 0.000 0.818 177 L CB 1.728 43.716 42.059 -0.118 0.000 1.298 177 L HN 0.550 nan 8.230 nan 0.000 0.420 178 Y N 1.436 121.843 120.300 0.178 0.000 2.446 178 Y HA 0.648 5.198 4.550 -0.000 0.000 0.338 178 Y C 0.289 176.186 175.900 -0.006 0.000 1.055 178 Y CA -0.746 57.399 58.100 0.074 0.000 1.101 178 Y CB 1.938 40.368 38.460 -0.050 0.000 1.221 178 Y HN 0.471 nan 8.280 nan 0.000 0.460 179 R N 3.197 123.670 120.500 -0.045 0.000 2.510 179 R HA 0.489 4.829 4.340 -0.000 0.000 0.294 179 R C -1.696 174.433 176.300 -0.285 0.000 1.056 179 R CA -0.502 55.363 56.100 -0.392 0.000 0.918 179 R CB 0.883 30.502 30.300 -1.135 0.000 1.187 179 R HN 0.790 nan 8.270 nan 0.000 0.437 180 M N 4.428 123.881 119.600 -0.246 0.000 2.188 180 M HA 0.285 4.765 4.480 -0.000 0.000 0.354 180 M C -0.239 175.960 176.300 -0.169 0.000 1.342 180 M CA 0.067 55.245 55.300 -0.204 0.000 1.117 180 M CB 0.984 33.476 32.600 -0.179 0.000 1.670 180 M HN 0.208 nan 8.290 nan 0.000 0.466 181 K N 3.034 123.361 120.400 -0.122 0.000 2.207 181 K HA 0.469 4.789 4.320 -0.000 0.000 0.255 181 K C -0.044 176.556 176.600 -0.001 0.000 0.941 181 K CA -0.668 55.576 56.287 -0.071 0.000 0.825 181 K CB 1.740 34.205 32.500 -0.058 0.000 1.119 181 K HN 0.598 nan 8.250 nan 0.000 0.430 182 R N -0.499 120.021 120.500 0.033 0.000 3.525 182 R HA -0.206 4.134 4.340 -0.000 0.000 0.276 182 R C 0.008 176.394 176.300 0.142 0.000 1.116 182 R CA 0.796 56.958 56.100 0.103 0.000 0.745 182 R CB -2.393 28.015 30.300 0.181 0.000 1.185 182 R HN 0.737 nan 8.270 nan 0.000 0.454 183 A N 1.276 124.142 122.820 0.077 0.000 2.498 183 A HA 0.256 4.576 4.320 -0.000 0.000 0.239 183 A C 0.388 178.053 177.584 0.136 0.000 1.068 183 A CA 0.351 52.448 52.037 0.100 0.000 0.766 183 A CB 0.284 19.299 19.000 0.025 0.000 1.003 183 A HN 0.376 nan 8.150 nan 0.000 0.497 184 E N 0.168 120.492 120.200 0.207 0.000 2.293 184 E HA 0.567 4.917 4.350 -0.000 0.000 0.270 184 E C -0.916 175.740 176.600 0.094 0.000 0.879 184 E CA -0.699 55.767 56.400 0.109 0.000 0.756 184 E CB 2.290 32.119 29.700 0.216 0.000 1.208 184 E HN 0.757 nan 8.360 nan 0.000 0.428 185 T N -0.690 113.765 114.554 -0.165 0.000 2.893 185 T HA 0.643 4.993 4.350 -0.000 0.000 0.293 185 T C -1.070 173.415 174.700 -0.358 0.000 1.027 185 T CA -0.753 61.314 62.100 -0.056 0.000 0.988 185 T CB 0.740 69.607 68.868 -0.002 0.000 1.043 185 T HN 0.353 nan 8.240 nan 0.000 0.461 186 Y N -0.633 119.769 120.300 0.169 0.000 2.492 186 Y HA 0.506 5.056 4.550 -0.000 0.000 0.346 186 Y C 0.160 176.153 175.900 0.155 0.000 0.997 186 Y CA -1.215 56.987 58.100 0.170 0.000 1.025 186 Y CB 1.570 40.175 38.460 0.242 0.000 1.263 186 Y HN 1.176 nan 8.280 nan 0.000 0.454 187 C N 3.066 122.513 119.300 0.246 0.000 2.592 187 C HA -0.112 4.348 4.460 -0.000 0.000 0.271 187 C C -2.301 172.738 174.990 0.080 0.000 0.964 187 C CA -1.704 57.408 59.018 0.157 0.000 2.771 187 C CB -2.248 25.600 27.740 0.180 0.000 1.632 187 C HN 0.437 nan 8.230 nan 0.000 0.394 188 P HA 0.347 nan 4.420 nan 0.000 0.269 188 P C 0.140 177.453 177.300 0.021 0.000 1.209 188 P CA 0.765 63.885 63.100 0.033 0.000 0.776 188 P CB 0.653 32.369 31.700 0.027 0.000 0.876 189 R N 1.655 122.163 120.500 0.012 0.000 2.888 189 R HA 0.560 4.900 4.340 -0.000 0.000 0.264 189 R C -2.420 173.885 176.300 0.008 0.000 1.045 189 R CA -2.190 53.914 56.100 0.006 0.000 0.962 189 R CB 0.123 30.421 30.300 -0.002 0.000 1.210 189 R HN 0.284 nan 8.270 nan 0.000 0.479 190 P HA -0.052 nan 4.420 nan 0.000 0.264 190 P C -1.252 176.054 177.300 0.009 0.000 1.179 190 P CA 0.068 63.173 63.100 0.009 0.000 0.763 190 P CB 0.396 32.100 31.700 0.008 0.000 0.806 191 L N 4.557 125.787 121.223 0.011 0.000 2.406 191 L HA 0.418 4.758 4.340 -0.000 0.000 0.270 191 L C -1.474 175.406 176.870 0.016 0.000 0.982 191 L CA -0.202 54.646 54.840 0.012 0.000 0.843 191 L CB 0.843 42.909 42.059 0.012 0.000 1.225 191 L HN 0.198 nan 8.230 nan 0.000 0.412 192 L N 4.729 125.962 121.223 0.018 0.000 2.317 192 L HA 0.844 5.184 4.340 -0.000 0.000 0.281 192 L C 0.560 177.443 176.870 0.022 0.000 1.024 192 L CA -0.522 54.330 54.840 0.021 0.000 0.810 192 L CB 1.741 43.811 42.059 0.019 0.000 1.240 192 L HN 0.780 nan 8.230 nan 0.000 0.427 193 A N 3.544 126.377 122.820 0.021 0.000 2.249 193 A HA 0.544 4.864 4.320 -0.000 0.000 0.281 193 A C 0.038 177.617 177.584 -0.009 0.000 1.127 193 A CA -0.586 51.459 52.037 0.012 0.000 0.833 193 A CB 0.323 19.333 19.000 0.017 0.000 1.140 193 A HN 0.485 nan 8.150 nan 0.000 0.502 194 I N 0.609 121.140 120.570 -0.065 0.000 2.692 194 I HA 0.003 4.172 4.170 -0.000 0.000 0.284 194 I C 0.520 176.576 176.117 -0.102 0.000 1.159 194 I CA 0.558 61.776 61.300 -0.137 0.000 1.423 194 I CB 0.190 37.948 38.000 -0.403 0.000 1.380 194 I HN 0.748 nan 8.210 nan 0.000 0.580 195 H N 7.769 126.766 119.070 -0.121 0.000 2.846 195 H HA 0.384 4.940 4.556 -0.000 0.000 0.278 195 H C -2.194 173.078 175.328 -0.093 0.000 1.117 195 H CA -1.425 54.576 56.048 -0.079 0.000 1.406 195 H CB 0.344 30.076 29.762 -0.049 0.000 1.445 195 H HN 0.342 nan 8.280 nan 0.000 0.469 196 P HA 0.124 nan 4.420 nan 0.000 0.279 196 P C 0.364 177.407 177.300 -0.429 0.000 1.252 196 P CA -0.511 62.382 63.100 -0.346 0.000 0.811 196 P CB 1.610 33.231 31.700 -0.132 0.000 1.035 197 T N -2.199 112.247 114.554 -0.181 0.000 2.976 197 T HA 0.056 4.406 4.350 -0.000 0.000 0.257 197 T C 0.742 175.403 174.700 -0.066 0.000 1.051 197 T CA 0.444 62.482 62.100 -0.103 0.000 1.141 197 T CB -0.198 68.657 68.868 -0.022 0.000 0.881 197 T HN 0.418 nan 8.240 nan 0.000 0.461 198 E N 0.622 120.796 120.200 -0.043 0.000 2.602 198 E HA 0.623 4.973 4.350 -0.000 0.000 0.255 198 E C 1.541 178.124 176.600 -0.029 0.000 1.268 198 E CA -0.235 56.151 56.400 -0.022 0.000 1.007 198 E CB 0.518 30.215 29.700 -0.005 0.000 1.208 198 E HN 0.194 nan 8.360 nan 0.000 0.584 199 A N 0.571 123.383 122.820 -0.014 0.000 2.019 199 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 199 A C 0.967 178.548 177.584 -0.005 0.000 1.164 199 A CA 1.307 53.337 52.037 -0.011 0.000 0.644 199 A CB -0.055 18.942 19.000 -0.004 0.000 0.805 199 A HN 0.367 nan 8.150 nan 0.000 0.449 200 R N -1.679 118.823 120.500 0.004 0.000 2.651 200 R HA 0.316 4.655 4.340 -0.000 0.000 0.278 200 R C -1.466 174.867 176.300 0.054 0.000 1.010 200 R CA -0.769 55.344 56.100 0.022 0.000 0.896 200 R CB 1.164 31.469 30.300 0.008 0.000 1.211 200 R HN 0.448 nan 8.270 nan 0.000 0.456 201 H N 3.410 122.458 119.070 -0.037 0.000 2.944 201 H HA 0.190 4.746 4.556 -0.000 0.000 0.278 201 H C -0.873 174.443 175.328 -0.019 0.000 1.083 201 H CA 0.351 56.379 56.048 -0.034 0.000 1.479 201 H CB 0.426 30.169 29.762 -0.030 0.000 1.486 201 H HN 0.215 nan 8.280 nan 0.000 0.493 202 K N 5.017 125.259 120.400 -0.263 0.000 2.164 202 K HA 0.381 4.701 4.320 -0.000 0.000 0.258 202 K C -0.486 175.912 176.600 -0.337 0.000 0.951 202 K CA -0.855 55.282 56.287 -0.250 0.000 0.844 202 K CB 2.146 34.580 32.500 -0.109 0.000 1.099 202 K HN 0.702 nan 8.250 nan 0.000 0.435 203 Q N 0.901 120.550 119.800 -0.252 0.000 2.501 203 Q HA 0.289 4.629 4.340 -0.000 0.000 0.288 203 Q C -1.332 174.610 176.000 -0.097 0.000 1.051 203 Q CA -1.081 54.611 55.803 -0.184 0.000 0.788 203 Q CB 2.501 31.122 28.738 -0.194 0.000 1.469 203 Q HN 0.332 nan 8.270 nan 0.000 0.416 204 K N 1.701 122.063 120.400 -0.062 0.000 2.349 204 K HA 0.222 4.542 4.320 -0.000 0.000 0.289 204 K C -0.686 175.896 176.600 -0.031 0.000 1.064 204 K CA -0.167 56.097 56.287 -0.038 0.000 0.947 204 K CB 0.374 32.859 32.500 -0.025 0.000 1.007 204 K HN 0.365 nan 8.250 nan 0.000 0.478 205 I N 5.296 125.849 120.570 -0.027 0.000 2.488 205 I HA 0.076 4.245 4.170 -0.000 0.000 0.299 205 I C 0.466 176.577 176.117 -0.010 0.000 0.984 205 I CA -0.901 60.388 61.300 -0.018 0.000 1.250 205 I CB 1.255 39.244 38.000 -0.017 0.000 1.389 205 I HN 0.446 nan 8.210 nan 0.000 0.488 206 V N 2.855 122.767 119.914 -0.004 0.000 2.694 206 V HA 0.601 4.721 4.120 -0.000 0.000 0.306 206 V C 0.205 176.298 176.094 -0.001 0.000 1.054 206 V CA -0.416 61.883 62.300 -0.001 0.000 1.161 206 V CB 0.162 31.986 31.823 0.002 0.000 0.916 206 V HN 0.959 nan 8.190 nan 0.000 0.490 207 A N 4.237 127.056 122.820 -0.002 0.000 2.589 207 A HA 0.823 5.143 4.320 -0.000 0.000 0.296 207 A C -2.625 174.958 177.584 -0.001 0.000 1.062 207 A CA -1.437 50.599 52.037 -0.001 0.000 0.686 207 A CB 0.627 19.625 19.000 -0.004 0.000 1.282 207 A HN 0.866 nan 8.150 nan 0.000 0.404 208 P HA 0.299 nan 4.420 nan 0.000 0.264 208 P C -0.008 177.291 177.300 -0.001 0.000 1.183 208 P CA -0.120 62.980 63.100 0.000 0.000 0.763 208 P CB 0.286 31.986 31.700 0.001 0.000 0.807 209 V N 1.282 121.196 119.914 -0.001 0.000 2.715 209 V HA 0.133 4.253 4.120 -0.000 0.000 0.299 209 V C 0.936 177.029 176.094 -0.001 0.000 1.054 209 V CA -1.089 61.211 62.300 -0.001 0.000 1.077 209 V CB -0.290 31.532 31.823 -0.001 0.000 0.972 209 V HN 0.841 nan 8.190 nan 0.000 0.484 210 K N 0.000 120.399 120.400 -0.002 0.000 2.780 210 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 210 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 210 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 210 K HN 0.000 nan 8.250 nan 0.000 0.543