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 1vpn_1_A DATA FIRST_RESID 32 DATA SEQUENCE GGMEVLDLVT GPDSVTEIEA FLNPRMGQPP TPESLTEGGQ YYGWSRGINL DATA SEQUENCE ATSDTEDSPG NNTLPTWSMA KLQLPMLNED LTCDTLQMWE AVSVKTEVVG DATA SEQUENCE SGSLLDVHGF NKPTDTVNTK GISTPVEGSQ YHVFAVGGEP LDLQGLVTDA DATA SEQUENCE RTKYKEEGVV TIKTITKKDM VNKDQVLNPI SKAKLDKDGM YPVEIWHPDP DATA SEQUENCE AKNENTRYFG NYTGGTTTPP VLQFTNTLTT VLLDENGVGP LCKGEGLYLS DATA SEQUENCE CVDIMGWRVT RNYDVHHWRG LPRYFKITLR KRWVK 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 32 G HA2 0.000 nan 3.960 nan 0.000 0.244 32 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 32 G C 0.000 174.906 174.900 0.011 0.000 0.946 32 G CA 0.000 45.107 45.100 0.011 0.000 0.502 33 G N 0.549 109.355 108.800 0.011 0.000 2.334 33 G HA2 0.444 4.404 3.960 -0.000 0.000 0.261 33 G HA3 0.444 4.404 3.960 -0.000 0.000 0.261 33 G C 0.494 175.402 174.900 0.015 0.000 1.257 33 G CA -0.250 44.856 45.100 0.010 0.000 0.935 33 G HN 0.228 nan 8.290 nan 0.000 0.480 34 M N 2.309 121.917 119.600 0.013 0.000 3.700 34 M HA 0.091 4.571 4.480 -0.000 0.000 0.190 34 M C 0.780 177.091 176.300 0.018 0.000 1.422 34 M CA 0.038 55.348 55.300 0.016 0.000 1.646 34 M CB -1.112 31.494 32.600 0.011 0.000 1.154 34 M HN 0.614 nan 8.290 nan 0.000 0.506 35 E N 0.799 121.012 120.200 0.022 0.000 2.194 35 E HA 0.277 4.627 4.350 -0.000 0.000 0.284 35 E C -0.922 175.700 176.600 0.036 0.000 1.035 35 E CA -0.349 56.065 56.400 0.023 0.000 0.836 35 E CB 1.250 30.960 29.700 0.018 0.000 1.070 35 E HN 0.100 nan 8.360 nan 0.000 0.401 36 V N 6.676 126.611 119.914 0.036 0.000 2.488 36 V HA 0.143 4.263 4.120 -0.000 0.000 0.277 36 V C 0.732 176.861 176.094 0.059 0.000 1.046 36 V CA 0.032 62.361 62.300 0.049 0.000 0.986 36 V CB 0.602 32.449 31.823 0.039 0.000 0.989 36 V HN 0.671 nan 8.190 nan 0.000 0.475 37 L N 2.395 123.676 121.223 0.095 0.000 2.836 37 L HA 0.618 4.958 4.340 -0.000 0.000 0.216 37 L C 0.077 177.027 176.870 0.133 0.000 1.861 37 L CA -1.031 53.871 54.840 0.104 0.000 2.145 37 L CB 0.350 42.481 42.059 0.120 0.000 2.671 37 L HN 0.397 nan 8.230 nan 0.000 0.594 38 D N 0.279 120.786 120.400 0.178 0.000 2.371 38 D HA 0.356 4.996 4.640 -0.000 0.000 0.242 38 D C -0.397 176.063 176.300 0.268 0.000 1.218 38 D CA -0.037 54.084 54.000 0.202 0.000 0.945 38 D CB 0.500 41.411 40.800 0.185 0.000 1.137 38 D HN 0.121 nan 8.370 nan 0.000 0.464 39 L N 0.740 122.066 121.223 0.171 0.000 2.305 39 L HA 0.249 4.589 4.340 -0.000 0.000 0.281 39 L C -0.129 176.792 176.870 0.085 0.000 1.085 39 L CA -0.925 53.959 54.840 0.074 0.000 0.813 39 L CB 1.020 43.108 42.059 0.047 0.000 1.157 39 L HN 0.014 nan 8.230 nan 0.000 0.436 40 V N 2.225 122.044 119.914 -0.158 0.000 2.637 40 V HA 0.148 4.268 4.120 -0.000 0.000 0.296 40 V C 0.778 176.839 176.094 -0.056 0.000 1.046 40 V CA -0.182 61.984 62.300 -0.223 0.000 1.066 40 V CB 1.032 32.454 31.823 -0.668 0.000 0.968 40 V HN 0.961 nan 8.190 nan 0.000 0.483 41 T N 1.370 115.954 114.554 0.051 0.000 2.938 41 T HA 0.908 5.258 4.350 -0.000 0.000 0.285 41 T C 0.171 174.886 174.700 0.025 0.000 1.028 41 T CA -0.047 62.077 62.100 0.039 0.000 1.005 41 T CB 1.777 70.686 68.868 0.068 0.000 1.157 41 T HN 1.834 nan 8.240 nan 0.000 0.550 42 G N 0.655 109.470 108.800 0.024 0.000 2.525 42 G HA2 0.150 4.110 3.960 -0.000 0.000 0.685 42 G HA3 0.150 4.110 3.960 -0.000 0.000 0.685 42 G C -3.178 171.730 174.900 0.013 0.000 1.290 42 G CA -0.995 44.117 45.100 0.020 0.000 0.915 42 G HN 0.842 nan 8.290 nan 0.000 0.548 43 P HA 0.363 nan 4.420 nan 0.000 0.268 43 P C -0.192 177.121 177.300 0.020 0.000 1.204 43 P CA 0.882 63.994 63.100 0.020 0.000 0.768 43 P CB 0.351 32.063 31.700 0.020 0.000 0.842 44 D N 0.510 120.934 120.400 0.041 0.000 3.041 44 D HA -0.146 4.494 4.640 -0.000 0.000 0.220 44 D C 0.777 177.128 176.300 0.084 0.000 1.157 44 D CA 1.554 55.599 54.000 0.074 0.000 0.876 44 D CB -1.700 39.143 40.800 0.072 0.000 1.107 44 D HN 0.513 nan 8.370 nan 0.000 0.422 45 S N -1.837 113.883 115.700 0.033 0.000 2.496 45 S HA 0.220 4.690 4.470 -0.000 0.000 0.224 45 S C 0.856 175.510 174.600 0.090 0.000 0.996 45 S CA 0.062 58.244 58.200 -0.030 0.000 0.927 45 S CB 0.849 64.011 63.200 -0.063 0.000 0.774 45 S HN 0.157 nan 8.310 nan 0.000 0.524 46 V N 0.662 120.673 119.914 0.161 0.000 2.735 46 V HA 0.778 4.898 4.120 -0.000 0.000 0.310 46 V C -0.246 175.958 176.094 0.183 0.000 1.061 46 V CA -0.443 61.975 62.300 0.196 0.000 0.913 46 V CB 1.794 33.679 31.823 0.104 0.000 1.005 46 V HN 0.359 nan 8.190 nan 0.000 0.428 47 T N 2.491 117.118 114.554 0.122 0.000 2.821 47 T HA 0.507 4.857 4.350 -0.000 0.000 0.306 47 T C -1.660 172.995 174.700 -0.075 0.000 1.313 47 T CA -0.462 61.628 62.100 -0.016 0.000 1.012 47 T CB 2.108 70.889 68.868 -0.145 0.000 1.298 47 T HN 0.772 nan 8.240 nan 0.000 0.502 48 E N 1.788 121.941 120.200 -0.080 0.000 2.222 48 E HA 0.562 4.912 4.350 -0.000 0.000 0.267 48 E C -1.005 175.533 176.600 -0.105 0.000 0.884 48 E CA -0.904 55.453 56.400 -0.071 0.000 0.764 48 E CB 1.681 31.368 29.700 -0.021 0.000 1.169 48 E HN 0.339 nan 8.360 nan 0.000 0.413 49 I N 2.627 123.128 120.570 -0.115 0.000 2.498 49 I HA 0.279 4.449 4.170 -0.000 0.000 0.290 49 I C -0.272 175.779 176.117 -0.110 0.000 1.032 49 I CA -0.427 60.794 61.300 -0.132 0.000 1.073 49 I CB 1.808 39.695 38.000 -0.189 0.000 1.251 49 I HN 0.541 nan 8.210 nan 0.000 0.426 50 E N 4.123 124.270 120.200 -0.089 0.000 2.227 50 E HA 0.859 5.209 4.350 -0.000 0.000 0.268 50 E C -1.004 175.535 176.600 -0.102 0.000 0.907 50 E CA -0.854 55.485 56.400 -0.103 0.000 0.786 50 E CB 3.025 32.761 29.700 0.060 0.000 1.191 50 E HN 0.699 nan 8.360 nan 0.000 0.411 51 A N 1.923 124.655 122.820 -0.145 0.000 2.594 51 A HA 0.547 4.867 4.320 -0.000 0.000 0.296 51 A C -1.773 175.851 177.584 0.068 0.000 1.056 51 A CA -0.885 51.092 52.037 -0.101 0.000 0.693 51 A CB 0.636 19.505 19.000 -0.218 0.000 1.278 51 A HN 0.548 nan 8.150 nan 0.000 0.408 52 F N 0.283 120.298 119.950 0.108 0.000 2.520 52 F HA 0.872 5.399 4.527 -0.000 0.000 0.322 52 F C -1.437 174.452 175.800 0.147 0.000 1.103 52 F CA -1.459 56.657 58.000 0.194 0.000 0.926 52 F CB 1.192 40.319 39.000 0.212 0.000 1.154 52 F HN 0.248 nan 8.300 nan 0.000 0.453 53 L N 4.477 125.892 121.223 0.320 0.000 2.305 53 L HA 0.404 4.744 4.340 -0.000 0.000 0.284 53 L C -0.313 176.719 176.870 0.270 0.000 1.013 53 L CA -0.529 54.432 54.840 0.203 0.000 0.819 53 L CB 1.163 43.347 42.059 0.210 0.000 1.227 53 L HN 0.627 nan 8.230 nan 0.000 0.417 54 N N 4.595 123.444 118.700 0.250 0.000 2.525 54 N HA 0.306 5.046 4.740 -0.000 0.000 0.271 54 N C -2.341 173.243 175.510 0.124 0.000 1.194 54 N CA -1.134 52.033 53.050 0.195 0.000 0.964 54 N CB 0.907 39.530 38.487 0.226 0.000 1.126 54 N HN 0.334 nan 8.380 nan 0.000 0.452 55 P HA 0.124 nan 4.420 nan 0.000 0.269 55 P C -0.581 176.759 177.300 0.067 0.000 1.215 55 P CA -0.135 62.978 63.100 0.022 0.000 0.780 55 P CB 0.798 32.459 31.700 -0.064 0.000 0.898 56 R N 2.901 123.445 120.500 0.074 0.000 2.651 56 R HA 0.282 4.622 4.340 -0.000 0.000 0.282 56 R C 0.865 177.211 176.300 0.076 0.000 1.565 56 R CA -0.586 55.586 56.100 0.119 0.000 1.661 56 R CB 0.467 30.846 30.300 0.131 0.000 1.189 56 R HN 0.466 nan 8.270 nan 0.000 0.621 57 M N -0.899 118.758 119.600 0.095 0.000 2.506 57 M HA 0.150 4.630 4.480 -0.000 0.000 0.260 57 M C 1.141 177.545 176.300 0.174 0.000 1.104 57 M CA 0.966 56.326 55.300 0.099 0.000 1.112 57 M CB 0.098 32.792 32.600 0.156 0.000 1.401 57 M HN 0.641 nan 8.290 nan 0.000 0.473 58 G N -0.642 108.278 108.800 0.201 0.000 4.172 58 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.204 58 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.204 58 G C 0.070 175.097 174.900 0.211 0.000 1.256 58 G CA -0.542 44.680 45.100 0.203 0.000 0.886 58 G HN 0.362 nan 8.290 nan 0.000 0.344 59 Q N 3.101 123.068 119.800 0.278 0.000 2.293 59 Q HA 0.586 4.926 4.340 -0.000 0.000 0.263 59 Q C -2.361 173.805 176.000 0.277 0.000 1.002 59 Q CA -1.678 54.291 55.803 0.275 0.000 0.910 59 Q CB 1.178 30.144 28.738 0.380 0.000 1.185 59 Q HN 0.293 nan 8.270 nan 0.000 0.401 60 P HA 0.109 nan 4.420 nan 0.000 0.273 60 P C -2.157 175.047 177.300 -0.161 0.000 1.250 60 P CA -1.079 62.056 63.100 0.059 0.000 0.793 60 P CB 0.343 32.062 31.700 0.031 0.000 1.011 61 P HA -0.102 nan 4.420 nan 0.000 0.218 61 P C 0.266 177.281 177.300 -0.475 0.000 1.148 61 P CA 1.646 64.191 63.100 -0.925 0.000 0.822 61 P CB -0.161 31.250 31.700 -0.483 0.000 0.784 62 T N -4.925 109.504 114.554 -0.209 0.000 2.924 62 T HA 0.540 4.890 4.350 -0.000 0.000 0.291 62 T C -2.852 171.829 174.700 -0.031 0.000 1.045 62 T CA -2.576 59.467 62.100 -0.095 0.000 1.015 62 T CB 1.359 70.193 68.868 -0.057 0.000 1.103 62 T HN -0.207 nan 8.240 nan 0.000 0.496 63 P HA 0.174 nan 4.420 nan 0.000 0.266 63 P C 0.189 177.491 177.300 0.003 0.000 1.195 63 P CA -0.027 63.077 63.100 0.007 0.000 0.768 63 P CB 0.939 32.657 31.700 0.030 0.000 0.838 64 E N 0.496 120.696 120.200 -0.001 0.000 2.285 64 E HA -0.042 4.308 4.350 -0.000 0.000 0.194 64 E C 0.891 177.512 176.600 0.035 0.000 0.997 64 E CA 0.225 56.631 56.400 0.010 0.000 0.845 64 E CB -0.011 29.694 29.700 0.009 0.000 0.782 64 E HN 0.439 nan 8.360 nan 0.000 0.491 65 S N 0.851 116.570 115.700 0.032 0.000 2.575 65 S HA -0.051 4.419 4.470 -0.000 0.000 0.295 65 S C 0.907 175.530 174.600 0.038 0.000 1.267 65 S CA -0.237 57.983 58.200 0.032 0.000 1.074 65 S CB 0.314 63.532 63.200 0.030 0.000 0.829 65 S HN 0.214 nan 8.310 nan 0.000 0.497 66 L N 4.375 125.612 121.223 0.024 0.000 2.650 66 L HA 0.067 4.407 4.340 -0.000 0.000 0.235 66 L C 1.850 178.712 176.870 -0.013 0.000 1.149 66 L CA 0.782 55.625 54.840 0.004 0.000 0.887 66 L CB -0.727 41.328 42.059 -0.007 0.000 1.021 66 L HN 0.901 nan 8.230 nan 0.000 0.441 67 T N -6.586 107.975 114.554 0.011 0.000 3.058 67 T HA 0.147 4.497 4.350 -0.000 0.000 0.278 67 T C 1.058 175.787 174.700 0.049 0.000 0.974 67 T CA -0.297 61.812 62.100 0.015 0.000 0.893 67 T CB 0.335 69.207 68.868 0.008 0.000 1.138 67 T HN 0.201 nan 8.240 nan 0.000 0.529 68 E N 0.583 120.821 120.200 0.064 0.000 2.538 68 E HA 0.467 4.817 4.350 -0.000 0.000 0.207 68 E C 1.358 178.035 176.600 0.127 0.000 1.002 68 E CA 0.176 56.625 56.400 0.082 0.000 0.952 68 E CB 0.734 30.468 29.700 0.057 0.000 1.031 68 E HN 0.595 nan 8.360 nan 0.000 0.476 69 G N 0.205 109.115 108.800 0.185 0.000 2.545 69 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.195 69 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.195 69 G C 1.172 176.260 174.900 0.313 0.000 1.009 69 G CA -0.224 45.065 45.100 0.316 0.000 0.703 69 G HN 0.354 nan 8.290 nan 0.000 0.479 70 G N 1.255 110.158 108.800 0.171 0.000 2.479 70 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.220 70 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.220 70 G C 1.647 176.649 174.900 0.169 0.000 1.115 70 G CA 1.830 47.023 45.100 0.156 0.000 0.757 70 G HN 0.858 nan 8.290 nan 0.000 0.560 71 Q N -0.152 119.673 119.800 0.041 0.000 2.437 71 Q HA -0.092 4.248 4.340 -0.000 0.000 0.210 71 Q C 1.079 176.962 176.000 -0.196 0.000 0.972 71 Q CA 0.867 56.594 55.803 -0.127 0.000 0.903 71 Q CB -0.445 28.106 28.738 -0.312 0.000 0.967 71 Q HN 0.615 nan 8.270 nan 0.000 0.486 72 Y N -0.646 119.746 120.300 0.153 0.000 2.457 72 Y HA 0.153 4.703 4.550 -0.000 0.000 0.263 72 Y C 0.222 176.406 175.900 0.474 0.000 1.164 72 Y CA -0.948 57.285 58.100 0.221 0.000 1.274 72 Y CB 0.100 38.679 38.460 0.199 0.000 1.097 72 Y HN 0.033 nan 8.280 nan 0.000 0.523 73 Y N 1.679 122.207 120.300 0.380 0.000 2.650 73 Y HA 0.373 4.923 4.550 -0.000 0.000 0.331 73 Y C 1.181 177.285 175.900 0.340 0.000 1.165 73 Y CA 0.468 58.755 58.100 0.310 0.000 1.473 73 Y CB 0.307 38.889 38.460 0.202 0.000 1.224 73 Y HN 0.386 nan 8.280 nan 0.000 0.533 74 G N 3.167 111.968 108.800 0.001 0.000 2.201 74 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.212 74 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.212 74 G C -0.513 174.230 174.900 -0.262 0.000 0.994 74 G CA -0.133 44.801 45.100 -0.277 0.000 0.644 74 G HN 0.575 nan 8.290 nan 0.000 0.508 75 W N 0.736 122.142 121.300 0.178 0.000 3.017 75 W HA 0.756 5.416 4.660 -0.000 0.000 0.341 75 W C 0.609 177.336 176.519 0.346 0.000 1.180 75 W CA -0.273 57.237 57.345 0.276 0.000 1.097 75 W CB 0.906 30.545 29.460 0.298 0.000 1.468 75 W HN 0.524 nan 8.180 nan 0.000 0.584 76 S N 0.910 117.023 115.700 0.689 0.000 2.713 76 S HA 0.682 5.152 4.470 -0.000 0.000 0.283 76 S C 0.106 175.017 174.600 0.518 0.000 1.161 76 S CA -0.873 57.652 58.200 0.541 0.000 0.999 76 S CB 1.239 64.823 63.200 0.641 0.000 1.039 76 S HN 0.332 nan 8.310 nan 0.000 0.548 77 R N 0.188 120.855 120.500 0.279 0.000 2.574 77 R HA 0.440 4.780 4.340 -0.000 0.000 0.266 77 R C 0.943 177.208 176.300 -0.058 0.000 1.157 77 R CA -0.200 55.950 56.100 0.084 0.000 1.187 77 R CB -0.494 29.777 30.300 -0.048 0.000 1.179 77 R HN 0.950 nan 8.270 nan 0.000 0.600 78 G N 1.133 109.777 108.800 -0.260 0.000 2.202 78 G HA2 0.052 4.012 3.960 -0.000 0.000 0.251 78 G HA3 0.052 4.012 3.960 -0.000 0.000 0.251 78 G C 0.384 175.167 174.900 -0.196 0.000 1.219 78 G CA -0.284 44.554 45.100 -0.436 0.000 0.943 78 G HN 0.415 nan 8.290 nan 0.000 0.465 79 I N 3.117 123.566 120.570 -0.202 0.000 2.662 79 I HA -0.028 4.142 4.170 -0.000 0.000 0.285 79 I C 0.521 176.574 176.117 -0.107 0.000 1.161 79 I CA -0.217 61.021 61.300 -0.104 0.000 1.415 79 I CB 0.134 38.027 38.000 -0.179 0.000 1.385 79 I HN 0.581 nan 8.210 nan 0.000 0.552 80 N N 8.431 127.097 118.700 -0.057 0.000 2.456 80 N HA 0.414 5.154 4.740 -0.000 0.000 0.288 80 N C -0.961 174.508 175.510 -0.068 0.000 1.059 80 N CA -0.628 52.384 53.050 -0.064 0.000 0.946 80 N CB 1.931 40.392 38.487 -0.042 0.000 1.150 80 N HN 0.432 nan 8.380 nan 0.000 0.479 81 L N 0.843 122.012 121.223 -0.089 0.000 2.399 81 L HA 0.519 4.859 4.340 -0.000 0.000 0.265 81 L C 1.073 177.896 176.870 -0.078 0.000 1.089 81 L CA -1.236 53.549 54.840 -0.091 0.000 0.802 81 L CB 0.919 42.911 42.059 -0.113 0.000 1.180 81 L HN 0.624 nan 8.230 nan 0.000 0.454 82 A N 0.350 123.125 122.820 -0.075 0.000 2.483 82 A HA 0.270 4.590 4.320 -0.000 0.000 0.238 82 A C 1.031 178.574 177.584 -0.069 0.000 1.070 82 A CA 0.203 52.197 52.037 -0.071 0.000 0.770 82 A CB 0.137 19.095 19.000 -0.071 0.000 1.008 82 A HN 0.890 nan 8.150 nan 0.000 0.497 83 T N -1.373 113.143 114.554 -0.063 0.000 3.065 83 T HA 0.356 4.706 4.350 -0.000 0.000 0.252 83 T C 0.577 175.245 174.700 -0.053 0.000 1.099 83 T CA 0.631 62.696 62.100 -0.059 0.000 1.063 83 T CB -0.603 68.233 68.868 -0.054 0.000 0.948 83 T HN 1.731 nan 8.240 nan 0.000 0.506 84 S N -0.114 115.555 115.700 -0.052 0.000 2.643 84 S HA 0.314 4.784 4.470 -0.000 0.000 0.266 84 S C -0.074 174.498 174.600 -0.047 0.000 1.130 84 S CA -0.252 57.921 58.200 -0.046 0.000 0.817 84 S CB 0.946 64.122 63.200 -0.040 0.000 1.107 84 S HN -0.014 nan 8.310 nan 0.000 0.471 85 D N 0.727 121.102 120.400 -0.041 0.000 2.263 85 D HA -0.049 4.591 4.640 -0.000 0.000 0.208 85 D C 1.535 177.809 176.300 -0.042 0.000 0.971 85 D CA 2.182 56.158 54.000 -0.040 0.000 0.867 85 D CB -0.002 40.778 40.800 -0.033 0.000 0.929 85 D HN 0.728 nan 8.370 nan 0.000 0.492 86 T N -3.655 110.874 114.554 -0.042 0.000 3.044 86 T HA 0.219 4.569 4.350 -0.000 0.000 0.260 86 T C 0.215 174.886 174.700 -0.049 0.000 1.019 86 T CA -0.478 61.597 62.100 -0.043 0.000 0.921 86 T CB 0.394 69.242 68.868 -0.034 0.000 1.053 86 T HN -0.116 nan 8.240 nan 0.000 0.533 87 E N 2.204 122.372 120.200 -0.054 0.000 2.675 87 E HA 0.326 4.676 4.350 -0.000 0.000 0.236 87 E C -1.631 174.926 176.600 -0.070 0.000 1.059 87 E CA -0.237 56.128 56.400 -0.058 0.000 0.775 87 E CB 1.413 31.084 29.700 -0.048 0.000 1.356 87 E HN 0.320 nan 8.360 nan 0.000 0.403 88 D N 0.904 121.249 120.400 -0.091 0.000 2.454 88 D HA 0.217 4.857 4.640 -0.000 0.000 0.247 88 D C -1.054 175.162 176.300 -0.139 0.000 1.129 88 D CA -0.499 53.435 54.000 -0.110 0.000 0.877 88 D CB 0.783 41.508 40.800 -0.125 0.000 1.082 88 D HN -0.117 nan 8.370 nan 0.000 0.537 89 S N 5.443 121.082 115.700 -0.101 0.000 2.269 89 S HA 0.373 4.843 4.470 -0.000 0.000 0.194 89 S C -2.439 172.131 174.600 -0.050 0.000 1.547 89 S CA -1.027 57.121 58.200 -0.087 0.000 1.186 89 S CB 1.145 64.313 63.200 -0.053 0.000 1.069 89 S HN 0.440 nan 8.310 nan 0.000 0.473 90 P HA 0.193 nan 4.420 nan 0.000 0.271 90 P C 0.400 177.742 177.300 0.070 0.000 1.216 90 P CA -0.054 63.065 63.100 0.030 0.000 0.771 90 P CB 0.566 32.313 31.700 0.079 0.000 0.864 91 G N 2.641 111.480 108.800 0.065 0.000 2.442 91 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.249 91 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.249 91 G C 1.011 175.971 174.900 0.101 0.000 1.263 91 G CA -0.390 44.752 45.100 0.069 0.000 0.846 91 G HN 0.389 nan 8.290 nan 0.000 0.555 92 N N 1.271 120.027 118.700 0.093 0.000 2.094 92 N HA -0.165 4.575 4.740 -0.000 0.000 0.191 92 N C 1.958 177.531 175.510 0.105 0.000 1.023 92 N CA 1.619 54.728 53.050 0.098 0.000 0.857 92 N CB -0.132 38.400 38.487 0.075 0.000 1.013 92 N HN 0.715 nan 8.380 nan 0.000 0.426 93 N N -0.296 118.464 118.700 0.100 0.000 2.515 93 N HA -0.040 4.700 4.740 -0.000 0.000 0.191 93 N C 0.701 176.307 175.510 0.160 0.000 1.182 93 N CA 0.822 53.944 53.050 0.120 0.000 0.879 93 N CB -0.642 37.902 38.487 0.096 0.000 0.984 93 N HN 0.291 nan 8.380 nan 0.000 0.453 94 T N -3.313 111.344 114.554 0.171 0.000 3.044 94 T HA 0.308 4.658 4.350 -0.000 0.000 0.260 94 T C 0.221 175.111 174.700 0.317 0.000 1.019 94 T CA -0.443 61.807 62.100 0.250 0.000 0.921 94 T CB -0.153 68.825 68.868 0.183 0.000 1.053 94 T HN 0.064 nan 8.240 nan 0.000 0.533 95 L N 2.357 123.695 121.223 0.193 0.000 2.294 95 L HA 0.516 4.856 4.340 -0.000 0.000 0.283 95 L C -2.757 174.103 176.870 -0.016 0.000 1.015 95 L CA -2.532 52.368 54.840 0.100 0.000 0.831 95 L CB 1.659 43.782 42.059 0.107 0.000 1.217 95 L HN -0.114 nan 8.230 nan 0.000 0.420 96 P HA 0.133 nan 4.420 nan 0.000 0.271 96 P C -0.450 176.761 177.300 -0.149 0.000 1.216 96 P CA -0.087 62.872 63.100 -0.235 0.000 0.776 96 P CB 0.946 32.324 31.700 -0.537 0.000 0.881 97 T N -1.084 113.442 114.554 -0.048 0.000 2.926 97 T HA 0.479 4.829 4.350 -0.000 0.000 0.289 97 T C -0.825 173.914 174.700 0.065 0.000 1.054 97 T CA -0.945 61.187 62.100 0.053 0.000 1.015 97 T CB 0.561 69.519 68.868 0.149 0.000 1.167 97 T HN 0.161 nan 8.240 nan 0.000 0.526 98 W N 1.330 122.699 121.300 0.115 0.000 2.181 98 W HA 0.459 5.119 4.660 -0.000 0.000 0.335 98 W C 0.545 177.118 176.519 0.090 0.000 1.310 98 W CA 0.069 57.473 57.345 0.098 0.000 1.226 98 W CB 0.542 30.041 29.460 0.066 0.000 1.155 98 W HN 0.564 nan 8.180 nan 0.000 0.565 99 S N 3.780 119.693 115.700 0.355 0.000 2.508 99 S HA 0.715 5.185 4.470 -0.000 0.000 0.284 99 S C -0.372 174.371 174.600 0.239 0.000 1.192 99 S CA -0.773 57.574 58.200 0.246 0.000 1.070 99 S CB 0.903 64.227 63.200 0.208 0.000 1.004 99 S HN 0.380 nan 8.310 nan 0.000 0.493 100 M N 1.444 121.125 119.600 0.135 0.000 2.534 100 M HA 0.903 5.383 4.480 -0.000 0.000 0.280 100 M C -1.635 174.657 176.300 -0.014 0.000 1.217 100 M CA -0.816 54.520 55.300 0.060 0.000 0.893 100 M CB 1.295 33.923 32.600 0.047 0.000 1.730 100 M HN 0.524 nan 8.290 nan 0.000 0.483 101 A N 1.786 124.552 122.820 -0.090 0.000 2.488 101 A HA 0.798 5.118 4.320 -0.000 0.000 0.298 101 A C -1.710 175.722 177.584 -0.253 0.000 1.044 101 A CA -0.802 51.138 52.037 -0.163 0.000 0.693 101 A CB 1.605 20.478 19.000 -0.212 0.000 1.272 101 A HN 1.001 nan 8.150 nan 0.000 0.402 102 K N 3.174 123.383 120.400 -0.318 0.000 2.339 102 K HA 0.684 5.004 4.320 -0.000 0.000 0.264 102 K C -1.511 174.857 176.600 -0.386 0.000 0.986 102 K CA -0.396 55.559 56.287 -0.552 0.000 0.866 102 K CB 0.583 32.699 32.500 -0.640 0.000 1.103 102 K HN 0.681 nan 8.250 nan 0.000 0.441 103 L N 3.719 124.719 121.223 -0.372 0.000 2.317 103 L HA 0.356 4.696 4.340 -0.000 0.000 0.281 103 L C -0.024 176.695 176.870 -0.251 0.000 1.024 103 L CA -1.183 53.491 54.840 -0.276 0.000 0.810 103 L CB 1.766 43.670 42.059 -0.259 0.000 1.240 103 L HN 0.531 nan 8.230 nan 0.000 0.427 104 Q N 3.406 123.088 119.800 -0.197 0.000 2.261 104 Q HA 0.571 4.911 4.340 -0.000 0.000 0.252 104 Q C -0.682 175.212 176.000 -0.176 0.000 0.915 104 Q CA -0.228 55.479 55.803 -0.159 0.000 0.915 104 Q CB 2.183 30.853 28.738 -0.113 0.000 1.204 104 Q HN 0.483 nan 8.270 nan 0.000 0.421 105 L N 3.522 124.642 121.223 -0.172 0.000 2.322 105 L HA 0.532 4.872 4.340 -0.000 0.000 0.269 105 L C -1.944 174.895 176.870 -0.051 0.000 1.012 105 L CA -2.164 52.517 54.840 -0.264 0.000 0.815 105 L CB 1.307 43.044 42.059 -0.536 0.000 1.295 105 L HN 0.407 nan 8.230 nan 0.000 0.438 106 P HA 0.058 nan 4.420 nan 0.000 0.266 106 P C -0.524 176.945 177.300 0.281 0.000 1.195 106 P CA -0.067 63.127 63.100 0.156 0.000 0.768 106 P CB 0.619 32.429 31.700 0.183 0.000 0.838 107 M N 2.246 121.933 119.600 0.145 0.000 2.240 107 M HA 0.021 4.501 4.480 -0.000 0.000 0.317 107 M C 1.315 177.653 176.300 0.064 0.000 1.087 107 M CA 0.758 56.119 55.300 0.102 0.000 1.176 107 M CB 0.170 32.799 32.600 0.049 0.000 1.439 107 M HN 0.358 nan 8.290 nan 0.000 0.452 108 L N 0.058 121.275 121.223 -0.010 0.000 2.713 108 L HA 0.204 4.544 4.340 -0.000 0.000 0.223 108 L C 0.210 177.025 176.870 -0.092 0.000 1.040 108 L CA 0.054 54.825 54.840 -0.114 0.000 0.894 108 L CB 0.118 42.015 42.059 -0.269 0.000 1.361 108 L HN 0.617 nan 8.230 nan 0.000 0.490 109 N N 0.996 119.662 118.700 -0.055 0.000 2.421 109 N HA 0.173 4.913 4.740 -0.000 0.000 0.285 109 N C 0.060 175.565 175.510 -0.007 0.000 1.027 109 N CA -0.221 52.812 53.050 -0.029 0.000 0.918 109 N CB 2.423 40.898 38.487 -0.020 0.000 1.152 109 N HN 0.099 nan 8.380 nan 0.000 0.485 110 E N 0.714 120.914 120.200 0.001 0.000 2.057 110 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 110 E C -0.186 176.420 176.600 0.010 0.000 0.959 110 E CA 0.836 57.240 56.400 0.006 0.000 0.828 110 E CB -0.110 29.595 29.700 0.009 0.000 0.800 110 E HN 0.551 nan 8.360 nan 0.000 0.460 111 D N 1.191 121.600 120.400 0.014 0.000 2.435 111 D HA 0.066 4.706 4.640 -0.000 0.000 0.230 111 D C 0.840 177.150 176.300 0.017 0.000 1.215 111 D CA 0.014 54.023 54.000 0.015 0.000 0.947 111 D CB 0.040 40.851 40.800 0.019 0.000 1.048 111 D HN -0.022 nan 8.370 nan 0.000 0.512 112 L N 2.375 123.606 121.223 0.013 0.000 2.549 112 L HA -0.046 4.294 4.340 -0.000 0.000 0.229 112 L C 1.627 178.506 176.870 0.015 0.000 1.158 112 L CA 0.973 55.820 54.840 0.013 0.000 0.842 112 L CB -0.494 41.571 42.059 0.010 0.000 0.952 112 L HN 0.476 nan 8.230 nan 0.000 0.452 113 T N -4.524 110.038 114.554 0.014 0.000 3.251 113 T HA 0.127 4.477 4.350 -0.000 0.000 0.259 113 T C 0.278 174.986 174.700 0.014 0.000 0.998 113 T CA -0.477 61.630 62.100 0.012 0.000 0.905 113 T CB -0.574 68.299 68.868 0.008 0.000 1.067 113 T HN 0.158 nan 8.240 nan 0.000 0.569 114 C N 1.689 121.001 119.300 0.021 0.000 2.466 114 C HA 0.364 4.824 4.460 -0.000 0.000 0.379 114 C C 2.015 177.020 174.990 0.024 0.000 1.251 114 C CA -0.170 58.862 59.018 0.023 0.000 2.263 114 C CB 0.613 28.375 27.740 0.038 0.000 2.511 114 C HN 0.697 nan 8.230 nan 0.000 0.573 115 D N 1.352 121.759 120.400 0.011 0.000 2.158 115 D HA -0.071 4.569 4.640 -0.000 0.000 0.197 115 D C 0.491 176.804 176.300 0.021 0.000 0.995 115 D CA 1.478 55.482 54.000 0.007 0.000 0.846 115 D CB 0.258 41.051 40.800 -0.011 0.000 0.941 115 D HN 0.697 nan 8.370 nan 0.000 0.456 116 T N 0.249 114.825 114.554 0.036 0.000 2.812 116 T HA 0.556 4.906 4.350 -0.000 0.000 0.282 116 T C -0.255 174.565 174.700 0.200 0.000 0.990 116 T CA -0.705 61.451 62.100 0.093 0.000 0.960 116 T CB 1.668 70.544 68.868 0.014 0.000 0.948 116 T HN -0.051 nan 8.240 nan 0.000 0.438 117 L N 1.952 123.298 121.223 0.204 0.000 2.271 117 L HA 0.609 4.949 4.340 -0.000 0.000 0.265 117 L C 0.099 177.024 176.870 0.092 0.000 1.013 117 L CA -1.239 53.689 54.840 0.148 0.000 0.820 117 L CB 1.583 43.674 42.059 0.052 0.000 1.352 117 L HN 0.427 nan 8.230 nan 0.000 0.443 118 Q N 0.740 120.461 119.800 -0.132 0.000 2.301 118 Q HA 0.726 5.066 4.340 -0.000 0.000 0.267 118 Q C -1.248 174.578 176.000 -0.289 0.000 1.035 118 Q CA -0.565 55.011 55.803 -0.378 0.000 0.856 118 Q CB 2.925 31.280 28.738 -0.638 0.000 1.337 118 Q HN 0.462 nan 8.270 nan 0.000 0.450 119 M N 0.622 120.026 119.600 -0.326 0.000 2.470 119 M HA 0.333 4.813 4.480 -0.000 0.000 0.285 119 M C -1.884 174.271 176.300 -0.241 0.000 1.213 119 M CA -0.485 54.688 55.300 -0.213 0.000 0.901 119 M CB 2.324 34.882 32.600 -0.069 0.000 1.718 119 M HN 0.601 nan 8.290 nan 0.000 0.469 120 W N 2.044 123.307 121.300 -0.062 0.000 2.266 120 W HA 0.312 4.972 4.660 -0.000 0.000 0.317 120 W C 0.212 176.711 176.519 -0.033 0.000 1.310 120 W CA 0.122 57.435 57.345 -0.054 0.000 1.207 120 W CB 0.480 29.913 29.460 -0.046 0.000 1.199 120 W HN 0.430 nan 8.180 nan 0.000 0.544 121 E N 2.653 123.024 120.200 0.284 0.000 2.191 121 E HA 0.549 4.899 4.350 -0.000 0.000 0.263 121 E C -0.942 175.754 176.600 0.161 0.000 0.881 121 E CA -0.853 55.645 56.400 0.164 0.000 0.757 121 E CB 1.228 30.984 29.700 0.093 0.000 1.147 121 E HN 0.481 nan 8.360 nan 0.000 0.414 122 A N 4.240 127.132 122.820 0.120 0.000 2.396 122 A HA 0.261 4.581 4.320 -0.000 0.000 0.279 122 A C 0.707 178.348 177.584 0.095 0.000 1.165 122 A CA -0.387 51.708 52.037 0.098 0.000 0.824 122 A CB 0.664 19.719 19.000 0.091 0.000 1.100 122 A HN 0.552 nan 8.150 nan 0.000 0.516 123 V N 2.454 122.421 119.914 0.089 0.000 2.426 123 V HA 0.077 4.197 4.120 -0.000 0.000 0.242 123 V C 1.193 177.337 176.094 0.083 0.000 1.036 123 V CA 1.814 64.162 62.300 0.080 0.000 1.044 123 V CB -0.657 31.209 31.823 0.072 0.000 0.688 123 V HN 1.076 nan 8.190 nan 0.000 0.462 124 S N -1.684 114.064 115.700 0.080 0.000 2.643 124 S HA 0.715 5.185 4.470 -0.000 0.000 0.270 124 S C -1.350 173.297 174.600 0.078 0.000 1.166 124 S CA -0.422 57.826 58.200 0.080 0.000 0.815 124 S CB 2.226 65.460 63.200 0.055 0.000 1.139 124 S HN 0.336 nan 8.310 nan 0.000 0.472 125 V N 0.340 120.297 119.914 0.072 0.000 2.932 125 V HA 0.651 4.771 4.120 -0.000 0.000 0.307 125 V C -1.809 174.274 176.094 -0.018 0.000 1.147 125 V CA -0.608 61.726 62.300 0.056 0.000 0.951 125 V CB 2.050 33.961 31.823 0.147 0.000 1.031 125 V HN 0.983 nan 8.190 nan 0.000 0.426 126 K N 3.547 123.924 120.400 -0.037 0.000 2.316 126 K HA 0.565 4.885 4.320 -0.000 0.000 0.267 126 K C -0.689 175.828 176.600 -0.138 0.000 1.025 126 K CA -0.217 56.034 56.287 -0.060 0.000 0.896 126 K CB 1.640 34.155 32.500 0.026 0.000 1.124 126 K HN 0.769 nan 8.250 nan 0.000 0.451 127 T N 2.087 116.456 114.554 -0.308 0.000 2.912 127 T HA 0.348 4.698 4.350 -0.000 0.000 0.288 127 T C -1.545 172.937 174.700 -0.362 0.000 1.030 127 T CA -0.561 61.224 62.100 -0.525 0.000 1.020 127 T CB 1.239 69.434 68.868 -1.122 0.000 1.056 127 T HN 0.663 nan 8.240 nan 0.000 0.480 128 E N 2.567 122.607 120.200 -0.267 0.000 2.354 128 E HA 0.472 4.822 4.350 -0.000 0.000 0.283 128 E C -1.688 174.829 176.600 -0.139 0.000 0.938 128 E CA -0.697 55.613 56.400 -0.149 0.000 0.777 128 E CB 1.852 31.534 29.700 -0.030 0.000 1.222 128 E HN 0.445 nan 8.360 nan 0.000 0.423 129 V N 4.095 123.924 119.914 -0.140 0.000 2.385 129 V HA 0.255 4.375 4.120 -0.000 0.000 0.269 129 V C -0.010 175.980 176.094 -0.174 0.000 1.043 129 V CA -0.481 61.744 62.300 -0.124 0.000 0.906 129 V CB 1.110 32.868 31.823 -0.109 0.000 0.995 129 V HN 0.439 nan 8.190 nan 0.000 0.467 130 V N 4.173 123.983 119.914 -0.173 0.000 2.532 130 V HA 0.818 4.938 4.120 -0.000 0.000 0.295 130 V C 1.070 177.007 176.094 -0.263 0.000 1.041 130 V CA 0.639 62.783 62.300 -0.261 0.000 0.926 130 V CB 1.001 32.700 31.823 -0.206 0.000 0.992 130 V HN 1.119 nan 8.190 nan 0.000 0.457 131 G N 3.199 111.792 108.800 -0.344 0.000 2.192 131 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.193 131 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.193 131 G C 1.050 175.809 174.900 -0.236 0.000 0.999 131 G CA 0.651 45.595 45.100 -0.260 0.000 0.659 131 G HN 1.057 nan 8.290 nan 0.000 0.503 132 S N 0.080 115.605 115.700 -0.291 0.000 2.419 132 S HA 0.072 4.542 4.470 -0.000 0.000 0.235 132 S C 2.456 176.992 174.600 -0.106 0.000 1.019 132 S CA 1.787 59.887 58.200 -0.167 0.000 0.982 132 S CB -0.670 62.461 63.200 -0.114 0.000 0.789 132 S HN 1.572 nan 8.310 nan 0.000 0.490 133 G N 1.873 110.588 108.800 -0.141 0.000 2.448 133 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.219 133 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.219 133 G C 1.656 176.533 174.900 -0.037 0.000 1.127 133 G CA 1.052 46.118 45.100 -0.056 0.000 0.766 133 G HN 0.801 nan 8.290 nan 0.000 0.552 134 S N 0.451 116.116 115.700 -0.058 0.000 2.447 134 S HA 0.064 4.534 4.470 -0.000 0.000 0.233 134 S C 2.121 176.720 174.600 -0.002 0.000 1.006 134 S CA 0.497 58.681 58.200 -0.025 0.000 0.957 134 S CB -0.288 62.890 63.200 -0.036 0.000 0.773 134 S HN 0.302 nan 8.310 nan 0.000 0.507 135 L N 0.542 121.758 121.223 -0.011 0.000 2.551 135 L HA 0.163 4.503 4.340 -0.000 0.000 0.228 135 L C 1.761 178.640 176.870 0.016 0.000 1.153 135 L CA 0.467 55.316 54.840 0.014 0.000 0.851 135 L CB -0.564 41.498 42.059 0.006 0.000 0.959 135 L HN 0.342 nan 8.230 nan 0.000 0.451 136 L N -0.463 120.766 121.223 0.010 0.000 2.610 136 L HA -0.021 4.319 4.340 -0.000 0.000 0.232 136 L C 0.666 177.536 176.870 -0.000 0.000 1.149 136 L CA -0.005 54.844 54.840 0.015 0.000 0.872 136 L CB -0.342 41.733 42.059 0.027 0.000 0.992 136 L HN 0.157 nan 8.230 nan 0.000 0.447 137 D N 1.004 121.379 120.400 -0.040 0.000 2.359 137 D HA 0.081 4.721 4.640 -0.000 0.000 0.250 137 D C 0.610 176.781 176.300 -0.216 0.000 1.264 137 D CA -0.034 53.854 54.000 -0.188 0.000 0.911 137 D CB 1.097 41.767 40.800 -0.216 0.000 1.056 137 D HN 0.022 nan 8.370 nan 0.000 0.499 138 V N 2.127 121.943 119.914 -0.164 0.000 3.006 138 V HA 0.326 4.446 4.120 -0.000 0.000 0.357 138 V C 0.308 176.378 176.094 -0.039 0.000 1.377 138 V CA -0.167 62.085 62.300 -0.080 0.000 1.198 138 V CB -0.772 31.047 31.823 -0.006 0.000 1.216 138 V HN 0.561 nan 8.190 nan 0.000 0.520 139 H N -1.317 117.772 119.070 0.032 0.000 2.592 139 H HA 0.698 5.254 4.556 -0.000 0.000 0.279 139 H C 0.951 176.306 175.328 0.045 0.000 1.089 139 H CA 0.030 56.097 56.048 0.033 0.000 1.150 139 H CB -0.011 29.766 29.762 0.024 0.000 1.575 139 H HN 0.407 nan 8.280 nan 0.000 0.547 140 G N -0.008 108.773 108.800 -0.030 0.000 2.485 140 G HA2 0.113 4.073 3.960 -0.000 0.000 0.260 140 G HA3 0.113 4.073 3.960 -0.000 0.000 0.260 140 G C -0.567 174.433 174.900 0.166 0.000 1.459 140 G CA -0.578 44.556 45.100 0.057 0.000 1.060 140 G HN 0.327 nan 8.290 nan 0.000 0.546 141 F N 0.965 120.877 119.950 -0.064 0.000 2.850 141 F HA 0.388 4.915 4.527 -0.000 0.000 0.306 141 F C 0.684 176.442 175.800 -0.071 0.000 1.162 141 F CA -1.282 56.683 58.000 -0.058 0.000 1.327 141 F CB -0.429 38.534 39.000 -0.063 0.000 0.953 141 F HN 0.086 nan 8.300 nan 0.000 0.507 142 N N 1.185 119.839 118.700 -0.076 0.000 2.327 142 N HA 0.022 4.762 4.740 -0.000 0.000 0.257 142 N C -0.080 175.313 175.510 -0.194 0.000 1.281 142 N CA -0.312 52.662 53.050 -0.127 0.000 0.942 142 N CB 0.325 38.764 38.487 -0.080 0.000 1.199 142 N HN 0.146 nan 8.380 nan 0.000 0.532 143 K N 1.931 122.234 120.400 -0.162 0.000 2.491 143 K HA 0.024 4.344 4.320 -0.000 0.000 0.279 143 K C -2.146 174.379 176.600 -0.125 0.000 1.026 143 K CA -0.800 55.393 56.287 -0.158 0.000 1.070 143 K CB 0.161 32.591 32.500 -0.117 0.000 0.887 143 K HN 0.327 nan 8.250 nan 0.000 0.481 144 P HA -0.001 nan 4.420 nan 0.000 0.274 144 P C 0.318 177.585 177.300 -0.055 0.000 1.237 144 P CA -0.259 62.789 63.100 -0.087 0.000 0.793 144 P CB 1.010 32.654 31.700 -0.093 0.000 0.977 145 T N -3.055 111.478 114.554 -0.034 0.000 2.915 145 T HA -0.098 4.252 4.350 -0.000 0.000 0.269 145 T C 0.582 175.270 174.700 -0.019 0.000 1.071 145 T CA 0.970 63.058 62.100 -0.020 0.000 1.132 145 T CB -0.573 68.290 68.868 -0.008 0.000 0.878 145 T HN 0.365 nan 8.240 nan 0.000 0.479 146 D N 2.032 122.418 120.400 -0.023 0.000 2.472 146 D HA 0.252 4.892 4.640 -0.000 0.000 0.234 146 D C 1.168 177.450 176.300 -0.031 0.000 1.088 146 D CA -0.317 53.671 54.000 -0.021 0.000 0.882 146 D CB 1.384 42.176 40.800 -0.015 0.000 1.037 146 D HN 0.264 nan 8.370 nan 0.000 0.520 147 T N -0.324 114.211 114.554 -0.032 0.000 3.067 147 T HA -0.017 4.333 4.350 -0.000 0.000 0.261 147 T C 1.847 176.527 174.700 -0.033 0.000 1.110 147 T CA 0.293 62.368 62.100 -0.041 0.000 1.113 147 T CB 0.038 68.881 68.868 -0.041 0.000 0.917 147 T HN 0.153 nan 8.240 nan 0.000 0.499 148 V N 2.617 122.517 119.914 -0.024 0.000 2.453 148 V HA -0.041 4.079 4.120 -0.000 0.000 0.247 148 V C 1.978 178.061 176.094 -0.018 0.000 1.048 148 V CA 1.445 63.734 62.300 -0.018 0.000 1.049 148 V CB -0.449 31.366 31.823 -0.012 0.000 0.672 148 V HN 0.577 nan 8.190 nan 0.000 0.457 149 N N -1.617 117.071 118.700 -0.019 0.000 2.171 149 N HA 0.051 4.791 4.740 -0.000 0.000 0.212 149 N C 0.218 175.715 175.510 -0.021 0.000 1.184 149 N CA 0.765 53.805 53.050 -0.016 0.000 0.888 149 N CB 1.001 39.482 38.487 -0.010 0.000 1.038 149 N HN 0.457 nan 8.380 nan 0.000 0.517 150 T N 1.083 115.617 114.554 -0.033 0.000 3.967 150 T HA -0.127 4.223 4.350 -0.000 0.000 0.366 150 T C -0.113 174.568 174.700 -0.032 0.000 0.759 150 T CA 0.925 62.997 62.100 -0.047 0.000 1.971 150 T CB -1.007 67.832 68.868 -0.049 0.000 1.806 150 T HN 0.209 nan 8.240 nan 0.000 0.825 151 K N -0.600 119.785 120.400 -0.025 0.000 2.213 151 K HA 0.864 5.184 4.320 -0.000 0.000 0.254 151 K C 1.051 177.644 176.600 -0.011 0.000 1.062 151 K CA -0.163 56.118 56.287 -0.011 0.000 0.884 151 K CB 1.361 33.858 32.500 -0.004 0.000 1.437 151 K HN 0.628 nan 8.250 nan 0.000 0.464 152 G N 0.502 109.302 108.800 0.000 0.000 2.662 152 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.236 152 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.236 152 G C -0.486 174.421 174.900 0.011 0.000 1.212 152 G CA -0.058 45.044 45.100 0.003 0.000 0.968 152 G HN 0.747 nan 8.290 nan 0.000 0.576 153 I N -2.094 118.480 120.570 0.007 0.000 3.108 153 I HA 0.812 4.982 4.170 -0.000 0.000 0.312 153 I C 0.325 176.441 176.117 -0.002 0.000 1.095 153 I CA -0.480 60.829 61.300 0.015 0.000 1.000 153 I CB 2.176 40.188 38.000 0.020 0.000 1.229 153 I HN 0.779 nan 8.210 nan 0.000 0.454 154 S N 1.770 117.471 115.700 0.000 0.000 2.455 154 S HA 0.197 4.667 4.470 -0.000 0.000 0.278 154 S C 0.166 174.752 174.600 -0.022 0.000 1.216 154 S CA -0.277 57.910 58.200 -0.023 0.000 1.055 154 S CB -0.342 62.847 63.200 -0.018 0.000 0.939 154 S HN 0.664 nan 8.310 nan 0.000 0.494 155 T N 8.946 123.483 114.554 -0.029 0.000 2.822 155 T HA 0.132 4.482 4.350 -0.000 0.000 0.288 155 T C -1.977 172.728 174.700 0.009 0.000 0.991 155 T CA -0.439 61.654 62.100 -0.011 0.000 1.176 155 T CB 0.114 68.969 68.868 -0.021 0.000 0.951 155 T HN 0.597 nan 8.240 nan 0.000 0.526 156 P HA 0.178 nan 4.420 nan 0.000 0.274 156 P C -0.135 177.213 177.300 0.079 0.000 1.246 156 P CA -0.558 62.571 63.100 0.048 0.000 0.795 156 P CB 0.560 32.282 31.700 0.037 0.000 1.006 157 V N 1.765 121.747 119.914 0.115 0.000 2.617 157 V HA -0.035 4.085 4.120 -0.000 0.000 0.304 157 V C 0.893 177.043 176.094 0.093 0.000 1.040 157 V CA 1.158 63.541 62.300 0.139 0.000 1.149 157 V CB -0.966 30.938 31.823 0.135 0.000 0.914 157 V HN 0.596 nan 8.190 nan 0.000 0.487 158 E N 2.448 122.719 120.200 0.117 0.000 2.458 158 E HA 0.759 5.109 4.350 -0.000 0.000 0.278 158 E C 0.102 176.770 176.600 0.114 0.000 1.004 158 E CA -0.326 56.133 56.400 0.098 0.000 0.823 158 E CB 2.280 32.052 29.700 0.119 0.000 1.396 158 E HN 0.946 nan 8.360 nan 0.000 0.463 159 G N 0.375 109.219 108.800 0.074 0.000 2.378 159 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.198 159 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.198 159 G C -0.750 174.013 174.900 -0.227 0.000 1.223 159 G CA -0.505 44.614 45.100 0.031 0.000 1.088 159 G HN 0.421 nan 8.290 nan 0.000 0.530 160 S N 0.949 116.351 115.700 -0.497 0.000 2.533 160 S HA 0.479 4.949 4.470 -0.000 0.000 0.282 160 S C 0.255 174.689 174.600 -0.275 0.000 1.304 160 S CA 0.353 58.369 58.200 -0.307 0.000 1.063 160 S CB 0.949 64.113 63.200 -0.060 0.000 0.881 160 S HN 0.606 nan 8.310 nan 0.000 0.493 161 Q N 1.422 121.098 119.800 -0.207 0.000 2.377 161 Q HA 0.615 4.955 4.340 -0.000 0.000 0.271 161 Q C -1.575 174.395 176.000 -0.050 0.000 1.077 161 Q CA -0.717 54.998 55.803 -0.148 0.000 0.820 161 Q CB 2.149 30.848 28.738 -0.065 0.000 1.347 161 Q HN 0.686 nan 8.270 nan 0.000 0.444 162 Y N 1.405 121.486 120.300 -0.366 0.000 2.362 162 Y HA 0.331 4.881 4.550 -0.000 0.000 0.326 162 Y C -1.707 173.918 175.900 -0.458 0.000 1.083 162 Y CA -0.577 57.387 58.100 -0.227 0.000 1.073 162 Y CB 1.280 39.659 38.460 -0.136 0.000 1.211 162 Y HN 0.667 nan 8.280 nan 0.000 0.433 163 H N 5.599 124.524 119.070 -0.242 0.000 2.823 163 H HA 0.726 5.282 4.556 -0.000 0.000 0.332 163 H C -1.372 173.824 175.328 -0.220 0.000 0.980 163 H CA -0.676 55.265 56.048 -0.178 0.000 1.286 163 H CB 1.943 31.687 29.762 -0.030 0.000 1.541 163 H HN 0.427 nan 8.280 nan 0.000 0.521 164 V N 4.674 124.542 119.914 -0.076 0.000 2.808 164 V HA 0.415 4.535 4.120 -0.000 0.000 0.308 164 V C -0.755 175.553 176.094 0.356 0.000 1.099 164 V CA -1.034 61.303 62.300 0.062 0.000 0.920 164 V CB 2.058 33.833 31.823 -0.080 0.000 1.014 164 V HN 0.648 nan 8.190 nan 0.000 0.425 165 F N 1.787 121.925 119.950 0.314 0.000 2.601 165 F HA 1.033 5.560 4.527 -0.000 0.000 0.309 165 F C -0.447 175.650 175.800 0.495 0.000 1.089 165 F CA -0.992 57.246 58.000 0.397 0.000 0.940 165 F CB 1.821 40.956 39.000 0.225 0.000 1.273 165 F HN 0.768 nan 8.300 nan 0.000 0.450 166 A N 1.919 125.092 122.820 0.588 0.000 2.572 166 A HA 0.843 5.163 4.320 -0.000 0.000 0.295 166 A C -2.130 175.696 177.584 0.404 0.000 1.072 166 A CA -0.883 51.381 52.037 0.378 0.000 0.691 166 A CB 1.886 21.013 19.000 0.211 0.000 1.291 166 A HN 1.068 nan 8.150 nan 0.000 0.404 167 V N 0.733 120.832 119.914 0.308 0.000 2.623 167 V HA 0.849 4.969 4.120 -0.000 0.000 0.304 167 V C 0.406 176.584 176.094 0.140 0.000 1.054 167 V CA 0.333 62.768 62.300 0.224 0.000 0.882 167 V CB 1.632 33.626 31.823 0.285 0.000 1.002 167 V HN 1.708 nan 8.190 nan 0.000 0.424 168 G N 2.127 110.991 108.800 0.107 0.000 2.649 168 G HA2 0.550 4.510 3.960 -0.000 0.000 0.290 168 G HA3 0.550 4.510 3.960 -0.000 0.000 0.290 168 G C 0.349 175.320 174.900 0.118 0.000 1.426 168 G CA 0.116 45.263 45.100 0.077 0.000 0.794 168 G HN 0.902 nan 8.290 nan 0.000 0.483 169 G N -1.283 107.567 108.800 0.082 0.000 3.042 169 G HA2 0.455 4.415 3.960 -0.000 0.000 0.212 169 G HA3 0.455 4.415 3.960 -0.000 0.000 0.212 169 G C 0.298 175.264 174.900 0.109 0.000 1.166 169 G CA 0.257 45.431 45.100 0.123 0.000 0.767 169 G HN 0.542 nan 8.290 nan 0.000 0.546 170 E N -0.576 119.570 120.200 -0.090 0.000 2.446 170 E HA 0.322 4.672 4.350 -0.000 0.000 0.276 170 E C -2.935 173.109 176.600 -0.926 0.000 0.969 170 E CA -2.202 53.940 56.400 -0.429 0.000 0.800 170 E CB 2.215 31.757 29.700 -0.263 0.000 1.341 170 E HN -0.140 nan 8.360 nan 0.000 0.460 171 P HA 0.014 nan 4.420 nan 0.000 0.271 171 P C -0.755 176.208 177.300 -0.561 0.000 1.218 171 P CA -0.452 62.033 63.100 -1.026 0.000 0.780 171 P CB 0.390 31.643 31.700 -0.745 0.000 0.901 172 L N 3.420 124.363 121.223 -0.467 0.000 2.540 172 L HA 0.044 4.384 4.340 -0.000 0.000 0.276 172 L C -0.033 176.561 176.870 -0.460 0.000 1.212 172 L CA 0.772 55.361 54.840 -0.420 0.000 0.893 172 L CB -0.533 41.225 42.059 -0.502 0.000 1.138 172 L HN 0.288 nan 8.230 nan 0.000 0.491 173 D N 6.156 126.348 120.400 -0.347 0.000 2.308 173 D HA 0.300 4.940 4.640 -0.000 0.000 0.251 173 D C -0.344 175.766 176.300 -0.316 0.000 1.127 173 D CA 0.180 54.000 54.000 -0.300 0.000 0.876 173 D CB 1.039 41.728 40.800 -0.186 0.000 1.176 173 D HN 0.442 nan 8.370 nan 0.000 0.446 174 L N 1.780 122.819 121.223 -0.306 0.000 2.334 174 L HA 0.389 4.729 4.340 -0.000 0.000 0.273 174 L C -0.053 176.861 176.870 0.073 0.000 1.013 174 L CA -0.932 53.801 54.840 -0.177 0.000 0.816 174 L CB 1.627 43.494 42.059 -0.321 0.000 1.278 174 L HN 0.151 nan 8.230 nan 0.000 0.431 175 Q N 1.206 121.133 119.800 0.212 0.000 2.325 175 Q HA 0.556 4.896 4.340 -0.000 0.000 0.270 175 Q C -0.502 175.686 176.000 0.312 0.000 1.020 175 Q CA -0.352 55.602 55.803 0.252 0.000 0.785 175 Q CB 2.103 30.935 28.738 0.156 0.000 1.259 175 Q HN 0.700 nan 8.270 nan 0.000 0.452 176 G N 3.216 112.139 108.800 0.205 0.000 2.415 176 G HA2 0.562 4.522 3.960 -0.000 0.000 0.269 176 G HA3 0.562 4.522 3.960 -0.000 0.000 0.269 176 G C -1.314 173.546 174.900 -0.067 0.000 1.209 176 G CA -0.424 44.505 45.100 -0.284 0.000 0.835 176 G HN 0.719 nan 8.290 nan 0.000 0.534 177 L N 2.618 123.825 121.223 -0.026 0.000 2.676 177 L HA 0.538 4.878 4.340 -0.000 0.000 0.262 177 L C -0.555 176.369 176.870 0.090 0.000 0.932 177 L CA -0.891 53.992 54.840 0.072 0.000 0.932 177 L CB 1.891 44.012 42.059 0.102 0.000 1.355 177 L HN 0.610 nan 8.230 nan 0.000 0.421 178 V N 0.266 120.184 119.914 0.006 0.000 3.113 178 V HA 0.583 4.703 4.120 -0.000 0.000 0.316 178 V C 0.733 176.837 176.094 0.016 0.000 1.125 178 V CA -0.043 62.269 62.300 0.021 0.000 1.026 178 V CB 1.436 33.279 31.823 0.034 0.000 1.080 178 V HN 0.723 nan 8.190 nan 0.000 0.444 179 T N 0.572 115.141 114.554 0.025 0.000 2.812 179 T HA 0.017 4.367 4.350 -0.000 0.000 0.264 179 T C 0.249 174.948 174.700 -0.002 0.000 1.042 179 T CA 2.113 64.218 62.100 0.008 0.000 1.140 179 T CB -0.247 68.631 68.868 0.018 0.000 0.870 179 T HN 0.904 nan 8.240 nan 0.000 0.445 180 D N -0.683 119.715 120.400 -0.003 0.000 2.686 180 D HA 0.537 5.177 4.640 -0.000 0.000 0.249 180 D C 0.344 176.630 176.300 -0.024 0.000 1.260 180 D CA -0.420 53.567 54.000 -0.023 0.000 0.910 180 D CB 1.472 42.245 40.800 -0.045 0.000 1.323 180 D HN 0.053 nan 8.370 nan 0.000 0.561 181 A N 3.917 126.728 122.820 -0.016 0.000 2.172 181 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 181 A C 1.723 179.293 177.584 -0.024 0.000 1.154 181 A CA 0.907 52.939 52.037 -0.008 0.000 0.701 181 A CB -0.095 18.901 19.000 -0.006 0.000 0.789 181 A HN 0.578 nan 8.150 nan 0.000 0.465 182 R N -0.571 119.900 120.500 -0.047 0.000 2.297 182 R HA 0.050 4.390 4.340 -0.000 0.000 0.197 182 R C -0.044 176.188 176.300 -0.114 0.000 0.943 182 R CA 0.255 56.318 56.100 -0.062 0.000 1.038 182 R CB -0.204 30.063 30.300 -0.054 0.000 0.957 182 R HN 0.290 nan 8.270 nan 0.000 0.484 183 T N 2.500 116.947 114.554 -0.178 0.000 2.871 183 T HA -0.006 4.344 4.350 -0.000 0.000 0.296 183 T C 0.194 174.655 174.700 -0.398 0.000 0.998 183 T CA 0.621 62.504 62.100 -0.362 0.000 1.162 183 T CB 0.496 68.997 68.868 -0.611 0.000 0.947 183 T HN 0.085 nan 8.240 nan 0.000 0.536 184 K N 4.101 124.307 120.400 -0.324 0.000 2.229 184 K HA 0.206 4.526 4.320 -0.000 0.000 0.247 184 K C -0.643 175.853 176.600 -0.173 0.000 1.117 184 K CA -0.331 55.845 56.287 -0.185 0.000 1.036 184 K CB 0.175 32.614 32.500 -0.102 0.000 1.654 184 K HN 0.509 nan 8.250 nan 0.000 0.405 185 Y N 1.400 121.696 120.300 -0.006 0.000 2.326 185 Y HA 0.043 4.593 4.550 0.000 0.000 0.333 185 Y C 1.089 176.992 175.900 0.004 0.000 1.240 185 Y CA -0.371 57.729 58.100 -0.000 0.000 1.365 185 Y CB 0.484 38.942 38.460 -0.003 0.000 1.289 185 Y HN 0.141 nan 8.280 nan 0.000 0.548 186 K N 1.737 122.248 120.400 0.185 0.000 2.355 186 K HA -0.015 4.305 4.320 -0.000 0.000 0.270 186 K C 0.611 177.264 176.600 0.089 0.000 1.003 186 K CA 0.130 56.478 56.287 0.101 0.000 0.957 186 K CB 0.528 33.076 32.500 0.079 0.000 0.939 186 K HN 0.792 nan 8.250 nan 0.000 0.482 187 E N 1.256 121.492 120.200 0.059 0.000 2.358 187 E HA -0.067 4.283 4.350 -0.000 0.000 0.195 187 E C -0.320 176.295 176.600 0.025 0.000 1.010 187 E CA 0.783 57.209 56.400 0.044 0.000 0.856 187 E CB 0.388 30.109 29.700 0.034 0.000 0.795 187 E HN 0.471 nan 8.360 nan 0.000 0.504 188 E N -1.173 119.042 120.200 0.024 0.000 2.317 188 E HA 0.410 4.760 4.350 -0.000 0.000 0.270 188 E C 0.032 176.640 176.600 0.013 0.000 0.885 188 E CA -0.165 56.241 56.400 0.011 0.000 0.760 188 E CB 2.075 31.781 29.700 0.011 0.000 1.227 188 E HN 0.117 nan 8.360 nan 0.000 0.434 189 G N 0.791 109.591 108.800 -0.001 0.000 2.213 189 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.226 189 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.226 189 G C 0.004 174.899 174.900 -0.008 0.000 0.992 189 G CA 0.090 45.193 45.100 0.005 0.000 0.632 189 G HN 0.736 nan 8.290 nan 0.000 0.511 190 V N -2.332 117.564 119.914 -0.029 0.000 3.012 190 V HA 0.852 4.972 4.120 -0.000 0.000 0.307 190 V C -0.141 175.880 176.094 -0.122 0.000 1.166 190 V CA -1.190 61.070 62.300 -0.066 0.000 0.974 190 V CB 2.140 33.943 31.823 -0.033 0.000 1.040 190 V HN 0.654 nan 8.190 nan 0.000 0.428 191 V N 3.222 122.989 119.914 -0.246 0.000 2.333 191 V HA 0.676 4.796 4.120 -0.000 0.000 0.274 191 V C 0.737 176.851 176.094 0.033 0.000 1.028 191 V CA 0.603 62.725 62.300 -0.296 0.000 0.851 191 V CB 0.900 32.177 31.823 -0.910 0.000 1.000 191 V HN 1.272 nan 8.190 nan 0.000 0.456 192 T N 1.642 116.263 114.554 0.111 0.000 2.841 192 T HA 0.584 4.934 4.350 -0.000 0.000 0.276 192 T C 1.193 176.075 174.700 0.303 0.000 1.003 192 T CA -0.713 61.467 62.100 0.134 0.000 0.995 192 T CB 1.304 70.091 68.868 -0.136 0.000 1.260 192 T HN 0.172 nan 8.240 nan 0.000 0.581 193 I N 0.512 121.123 120.570 0.067 0.000 2.208 193 I HA -0.121 4.049 4.170 -0.000 0.000 0.245 193 I C 2.803 179.004 176.117 0.140 0.000 1.097 193 I CA 1.546 62.916 61.300 0.117 0.000 1.363 193 I CB -0.347 37.604 38.000 -0.081 0.000 1.051 193 I HN 0.752 nan 8.210 nan 0.000 0.413 194 K N 0.685 121.142 120.400 0.095 0.000 2.147 194 K HA -0.159 4.161 4.320 -0.000 0.000 0.205 194 K C 1.961 178.608 176.600 0.078 0.000 1.049 194 K CA 1.717 58.052 56.287 0.080 0.000 0.936 194 K CB -0.030 32.514 32.500 0.073 0.000 0.722 194 K HN 0.249 nan 8.250 nan 0.000 0.446 195 T N 1.663 116.269 114.554 0.086 0.000 2.803 195 T HA -0.113 4.237 4.350 -0.000 0.000 0.269 195 T C 1.689 176.425 174.700 0.059 0.000 1.052 195 T CA 1.102 63.235 62.100 0.056 0.000 1.136 195 T CB -0.007 68.879 68.868 0.029 0.000 0.864 195 T HN 0.145 nan 8.240 nan 0.000 0.467 196 I N 1.936 122.570 120.570 0.107 0.000 2.339 196 I HA -0.033 4.137 4.170 -0.000 0.000 0.245 196 I C 2.866 179.028 176.117 0.075 0.000 1.096 196 I CA 1.572 62.929 61.300 0.095 0.000 1.408 196 I CB -1.788 36.312 38.000 0.167 0.000 1.092 196 I HN 0.377 nan 8.210 nan 0.000 0.423 197 T N -2.261 112.344 114.554 0.086 0.000 3.088 197 T HA 0.008 4.358 4.350 -0.000 0.000 0.259 197 T C 1.004 175.730 174.700 0.044 0.000 1.122 197 T CA 0.143 62.279 62.100 0.061 0.000 1.095 197 T CB 0.129 69.034 68.868 0.063 0.000 0.930 197 T HN 0.112 nan 8.240 nan 0.000 0.508 198 K N 0.003 120.429 120.400 0.044 0.000 3.472 198 K HA -0.127 4.193 4.320 -0.000 0.000 0.315 198 K C -0.266 176.352 176.600 0.030 0.000 1.320 198 K CA 1.136 57.443 56.287 0.033 0.000 0.962 198 K CB -1.951 30.564 32.500 0.024 0.000 1.251 198 K HN 0.590 nan 8.250 nan 0.000 0.443 199 K N 0.449 120.870 120.400 0.035 0.000 2.444 199 K HA 0.336 4.656 4.320 -0.000 0.000 0.252 199 K C -0.546 176.074 176.600 0.034 0.000 0.993 199 K CA -1.054 55.250 56.287 0.029 0.000 0.847 199 K CB 1.525 34.040 32.500 0.025 0.000 1.340 199 K HN -0.162 nan 8.250 nan 0.000 0.446 200 D N 1.391 121.807 120.400 0.027 0.000 2.368 200 D HA 0.057 4.697 4.640 -0.000 0.000 0.240 200 D C 0.357 176.673 176.300 0.026 0.000 1.169 200 D CA 0.439 54.456 54.000 0.028 0.000 0.906 200 D CB 0.561 41.371 40.800 0.017 0.000 1.187 200 D HN 0.252 nan 8.370 nan 0.000 0.435 201 M N 0.642 120.259 119.600 0.028 0.000 2.245 201 M HA 0.107 4.587 4.480 -0.000 0.000 0.330 201 M C 0.210 176.516 176.300 0.011 0.000 1.098 201 M CA -0.171 55.141 55.300 0.020 0.000 1.172 201 M CB 0.784 33.398 32.600 0.023 0.000 1.467 201 M HN 0.162 nan 8.290 nan 0.000 0.454 202 V N 0.045 119.964 119.914 0.008 0.000 3.103 202 V HA 0.399 4.519 4.120 -0.000 0.000 0.318 202 V C 0.758 176.853 176.094 0.001 0.000 1.114 202 V CA -0.870 61.433 62.300 0.005 0.000 1.020 202 V CB 1.431 33.258 31.823 0.007 0.000 1.085 202 V HN 0.955 nan 8.190 nan 0.000 0.446 203 N N 1.227 119.927 118.700 -0.001 0.000 2.272 203 N HA -0.222 4.518 4.740 -0.000 0.000 0.185 203 N C 1.201 176.709 175.510 -0.003 0.000 1.014 203 N CA 1.888 54.936 53.050 -0.004 0.000 0.870 203 N CB -0.609 37.876 38.487 -0.004 0.000 0.975 203 N HN 0.857 nan 8.380 nan 0.000 0.433 204 K N -0.004 120.396 120.400 -0.000 0.000 2.280 204 K HA -0.060 4.260 4.320 -0.000 0.000 0.202 204 K C 0.586 177.186 176.600 -0.001 0.000 1.047 204 K CA 1.073 57.361 56.287 0.001 0.000 0.942 204 K CB 0.024 32.527 32.500 0.005 0.000 0.739 204 K HN 0.208 nan 8.250 nan 0.000 0.457 205 D N 0.997 121.394 120.400 -0.004 0.000 2.371 205 D HA -0.088 4.552 4.640 -0.000 0.000 0.221 205 D C 1.247 177.538 176.300 -0.014 0.000 0.986 205 D CA 0.856 54.848 54.000 -0.013 0.000 0.899 205 D CB 0.207 40.994 40.800 -0.021 0.000 0.902 205 D HN 0.316 nan 8.370 nan 0.000 0.530 206 Q N -0.015 119.779 119.800 -0.010 0.000 2.392 206 Q HA 0.070 4.410 4.340 -0.000 0.000 0.203 206 Q C 1.077 177.068 176.000 -0.015 0.000 0.917 206 Q CA 0.141 55.937 55.803 -0.012 0.000 0.939 206 Q CB 0.981 29.713 28.738 -0.011 0.000 1.063 206 Q HN 0.227 nan 8.270 nan 0.000 0.516 207 V N -3.455 116.452 119.914 -0.011 0.000 3.856 207 V HA 0.447 4.567 4.120 -0.000 0.000 0.302 207 V C -0.673 175.418 176.094 -0.004 0.000 1.389 207 V CA -1.219 61.073 62.300 -0.012 0.000 0.964 207 V CB 0.707 32.525 31.823 -0.008 0.000 1.227 207 V HN 0.012 nan 8.190 nan 0.000 0.474 208 L N 2.621 123.845 121.223 0.001 0.000 2.261 208 L HA 0.560 4.900 4.340 -0.000 0.000 0.289 208 L C -0.514 176.366 176.870 0.016 0.000 1.059 208 L CA 0.029 54.876 54.840 0.013 0.000 0.816 208 L CB 0.399 42.466 42.059 0.014 0.000 1.191 208 L HN 0.851 nan 8.230 nan 0.000 0.431 209 N N 6.219 124.932 118.700 0.022 0.000 2.476 209 N HA 0.397 5.137 4.740 -0.000 0.000 0.257 209 N C -2.141 173.391 175.510 0.037 0.000 0.970 209 N CA -2.315 50.749 53.050 0.024 0.000 0.938 209 N CB 1.912 40.410 38.487 0.019 0.000 1.144 209 N HN 0.237 nan 8.380 nan 0.000 0.500 210 P HA -0.040 nan 4.420 nan 0.000 0.221 210 P C 1.231 178.557 177.300 0.044 0.000 1.145 210 P CA 0.941 64.063 63.100 0.036 0.000 0.795 210 P CB 0.402 32.117 31.700 0.025 0.000 0.775 211 I N -1.534 119.062 120.570 0.043 0.000 2.315 211 I HA -0.128 4.042 4.170 -0.000 0.000 0.248 211 I C 0.648 176.813 176.117 0.079 0.000 1.117 211 I CA 1.016 62.346 61.300 0.049 0.000 1.404 211 I CB -0.499 37.525 38.000 0.040 0.000 1.071 211 I HN -0.176 nan 8.210 nan 0.000 0.419 212 S N 3.243 118.998 115.700 0.093 0.000 3.900 212 S HA 0.191 4.661 4.470 -0.000 0.000 0.248 212 S C -0.066 174.695 174.600 0.268 0.000 1.310 212 S CA 0.052 58.345 58.200 0.154 0.000 0.915 212 S CB -0.541 62.701 63.200 0.070 0.000 1.588 212 S HN 0.218 nan 8.310 nan 0.000 0.472 213 K N 1.312 121.859 120.400 0.246 0.000 2.395 213 K HA 0.879 5.199 4.320 -0.000 0.000 0.247 213 K C -0.458 176.171 176.600 0.048 0.000 0.973 213 K CA -0.804 55.599 56.287 0.193 0.000 0.828 213 K CB 2.264 34.805 32.500 0.068 0.000 1.272 213 K HN 0.413 nan 8.250 nan 0.000 0.439 214 A N 1.418 124.132 122.820 -0.177 0.000 2.557 214 A HA 0.630 4.950 4.320 -0.000 0.000 0.292 214 A C -1.755 175.553 177.584 -0.461 0.000 1.139 214 A CA -0.859 50.931 52.037 -0.411 0.000 0.665 214 A CB 1.413 19.886 19.000 -0.878 0.000 1.285 214 A HN 0.583 nan 8.150 nan 0.000 0.433 215 K N -0.009 120.083 120.400 -0.513 0.000 2.427 215 K HA 0.489 4.809 4.320 -0.000 0.000 0.252 215 K C -1.404 174.724 176.600 -0.787 0.000 0.931 215 K CA -0.810 55.151 56.287 -0.544 0.000 0.793 215 K CB 2.347 34.624 32.500 -0.372 0.000 1.211 215 K HN 0.450 nan 8.250 nan 0.000 0.426 216 L N 4.600 125.310 121.223 -0.855 0.000 2.451 216 L HA 0.073 4.413 4.340 -0.000 0.000 0.272 216 L C -0.095 176.474 176.870 -0.502 0.000 1.258 216 L CA 0.502 54.774 54.840 -0.947 0.000 1.132 216 L CB -0.642 40.910 42.059 -0.845 0.000 1.361 216 L HN 0.625 nan 8.230 nan 0.000 0.438 217 D N 1.141 121.325 120.400 -0.359 0.000 2.398 217 D HA 0.108 4.748 4.640 -0.000 0.000 0.210 217 D C -0.152 176.171 176.300 0.038 0.000 1.094 217 D CA 0.106 54.055 54.000 -0.086 0.000 0.839 217 D CB 0.154 40.917 40.800 -0.060 0.000 0.963 217 D HN 0.374 nan 8.370 nan 0.000 0.506 218 K N -0.011 120.451 120.400 0.104 0.000 2.464 218 K HA 0.327 4.647 4.320 -0.000 0.000 0.253 218 K C -1.637 175.067 176.600 0.172 0.000 0.933 218 K CA -0.871 55.508 56.287 0.153 0.000 0.801 218 K CB 2.427 35.039 32.500 0.188 0.000 1.271 218 K HN -0.139 nan 8.250 nan 0.000 0.430 219 D N 0.344 120.817 120.400 0.121 0.000 2.302 219 D HA 0.288 4.928 4.640 -0.000 0.000 0.248 219 D C 0.741 177.131 176.300 0.151 0.000 1.094 219 D CA 0.818 54.898 54.000 0.133 0.000 0.897 219 D CB 0.805 41.658 40.800 0.088 0.000 1.200 219 D HN 0.656 nan 8.370 nan 0.000 0.429 220 G N 3.515 112.424 108.800 0.181 0.000 2.305 220 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.287 220 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.287 220 G C 0.647 175.629 174.900 0.136 0.000 1.036 220 G CA 0.694 45.889 45.100 0.159 0.000 0.887 220 G HN 0.428 nan 8.290 nan 0.000 0.505 221 M N -2.253 117.451 119.600 0.173 0.000 2.279 221 M HA 0.273 4.753 4.480 -0.000 0.000 0.278 221 M C 0.031 176.313 176.300 -0.030 0.000 1.142 221 M CA 0.279 55.600 55.300 0.035 0.000 1.119 221 M CB 0.367 32.924 32.600 -0.070 0.000 1.741 221 M HN 0.180 nan 8.290 nan 0.000 0.601 222 Y N 2.189 122.572 120.300 0.139 0.000 2.454 222 Y HA 0.396 4.946 4.550 -0.000 0.000 0.345 222 Y C -2.113 174.020 175.900 0.387 0.000 0.970 222 Y CA -2.649 55.607 58.100 0.260 0.000 1.204 222 Y CB 0.036 38.546 38.460 0.084 0.000 1.122 222 Y HN -0.007 nan 8.280 nan 0.000 0.514 223 P HA -0.068 nan 4.420 nan 0.000 0.268 223 P C 0.901 178.275 177.300 0.124 0.000 1.204 223 P CA 0.117 63.291 63.100 0.124 0.000 0.768 223 P CB 0.935 32.592 31.700 -0.071 0.000 0.842 224 V N 1.827 121.691 119.914 -0.083 0.000 3.141 224 V HA -0.148 3.972 4.120 -0.000 0.000 0.265 224 V C 1.334 177.300 176.094 -0.213 0.000 1.126 224 V CA 1.617 63.793 62.300 -0.206 0.000 1.141 224 V CB -1.442 30.115 31.823 -0.443 0.000 0.743 224 V HN 0.592 nan 8.190 nan 0.000 0.492 225 E N 0.138 120.229 120.200 -0.182 0.000 2.489 225 E HA 0.134 4.484 4.350 -0.000 0.000 0.193 225 E C 1.619 178.144 176.600 -0.125 0.000 1.057 225 E CA 0.750 57.084 56.400 -0.111 0.000 0.866 225 E CB 0.004 29.688 29.700 -0.027 0.000 0.916 225 E HN 0.664 nan 8.360 nan 0.000 0.500 226 I N -1.163 119.216 120.570 -0.318 0.000 3.673 226 I HA 0.168 4.338 4.170 -0.000 0.000 0.281 226 I C 0.176 175.743 176.117 -0.917 0.000 1.182 226 I CA -0.323 60.617 61.300 -0.600 0.000 1.391 226 I CB 0.350 37.818 38.000 -0.887 0.000 1.383 226 I HN 0.044 nan 8.210 nan 0.000 0.456 227 W N 2.926 124.020 121.300 -0.344 0.000 2.349 227 W HA 0.426 5.086 4.660 0.000 0.000 0.309 227 W C -0.146 176.196 176.519 -0.296 0.000 1.083 227 W CA -0.393 56.789 57.345 -0.271 0.000 1.224 227 W CB 0.559 30.038 29.460 0.032 0.000 1.256 227 W HN -0.008 nan 8.180 nan 0.000 0.461 228 H N 1.909 121.211 119.070 0.386 0.000 2.731 228 H HA 0.362 4.918 4.556 -0.000 0.000 0.368 228 H C -2.394 172.963 175.328 0.050 0.000 1.168 228 H CA -2.647 53.573 56.048 0.287 0.000 1.181 228 H CB 1.262 31.121 29.762 0.162 0.000 1.743 228 H HN -0.040 nan 8.280 nan 0.000 0.547 229 P HA -0.073 nan 4.420 nan 0.000 0.264 229 P C -0.038 177.097 177.300 -0.275 0.000 1.193 229 P CA 0.265 63.075 63.100 -0.484 0.000 0.763 229 P CB 0.478 31.422 31.700 -1.260 0.000 0.810 230 D N 5.271 125.547 120.400 -0.206 0.000 2.365 230 D HA 0.082 4.722 4.640 -0.000 0.000 0.237 230 D C -1.325 174.993 176.300 0.030 0.000 1.190 230 D CA -2.346 51.625 54.000 -0.047 0.000 0.867 230 D CB 0.633 41.408 40.800 -0.041 0.000 1.050 230 D HN 0.209 nan 8.370 nan 0.000 0.491 231 P HA -0.056 nan 4.420 nan 0.000 0.226 231 P C 0.856 178.198 177.300 0.071 0.000 1.153 231 P CA 0.390 63.579 63.100 0.149 0.000 0.777 231 P CB 0.314 32.092 31.700 0.129 0.000 0.794 232 A N -0.479 122.367 122.820 0.043 0.000 2.119 232 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 232 A C 1.624 179.213 177.584 0.009 0.000 1.153 232 A CA 1.027 53.077 52.037 0.021 0.000 0.692 232 A CB -0.404 18.606 19.000 0.016 0.000 0.799 232 A HN 0.209 nan 8.150 nan 0.000 0.458 233 K N -2.357 118.048 120.400 0.008 0.000 2.479 233 K HA 0.315 4.635 4.320 -0.000 0.000 0.284 233 K C -0.428 176.174 176.600 0.002 0.000 0.968 233 K CA -0.696 55.584 56.287 -0.012 0.000 1.226 233 K CB 0.243 32.719 32.500 -0.039 0.000 3.370 233 K HN 0.051 nan 8.250 nan 0.000 1.103 234 N N 1.751 120.438 118.700 -0.021 0.000 2.727 234 N HA -0.172 4.568 4.740 -0.000 0.000 0.249 234 N C 0.078 175.579 175.510 -0.015 0.000 1.048 234 N CA 0.695 53.742 53.050 -0.005 0.000 0.714 234 N CB -0.698 37.854 38.487 0.108 0.000 0.959 234 N HN 0.446 nan 8.380 nan 0.000 0.544 235 E N 0.205 120.388 120.200 -0.029 0.000 2.268 235 E HA 0.034 4.384 4.350 -0.000 0.000 0.195 235 E C 0.971 177.554 176.600 -0.028 0.000 0.995 235 E CA 0.866 57.248 56.400 -0.029 0.000 0.836 235 E CB 0.059 29.744 29.700 -0.026 0.000 0.763 235 E HN 0.313 nan 8.360 nan 0.000 0.491 236 N N -0.606 118.076 118.700 -0.030 0.000 2.338 236 N HA 0.129 4.869 4.740 -0.000 0.000 0.251 236 N C -1.416 174.087 175.510 -0.011 0.000 1.199 236 N CA 0.083 53.123 53.050 -0.017 0.000 0.879 236 N CB 0.901 39.379 38.487 -0.015 0.000 1.159 236 N HN -0.141 nan 8.380 nan 0.000 0.514 237 T N 0.166 114.709 114.554 -0.019 0.000 2.933 237 T HA 0.468 4.818 4.350 -0.000 0.000 0.305 237 T C -0.931 173.746 174.700 -0.038 0.000 1.092 237 T CA -0.697 61.402 62.100 -0.001 0.000 1.008 237 T CB 1.836 70.703 68.868 -0.001 0.000 1.102 237 T HN -0.136 nan 8.240 nan 0.000 0.469 238 R N 2.502 122.976 120.500 -0.044 0.000 2.387 238 R HA 0.514 4.854 4.340 -0.000 0.000 0.314 238 R C -1.209 174.916 176.300 -0.290 0.000 0.958 238 R CA -0.765 55.181 56.100 -0.257 0.000 0.846 238 R CB 0.895 31.119 30.300 -0.127 0.000 1.147 238 R HN 0.806 nan 8.270 nan 0.000 0.447 239 Y N 0.019 119.968 120.300 -0.584 0.000 2.499 239 Y HA 0.787 5.337 4.550 -0.000 0.000 0.347 239 Y C -1.181 174.208 175.900 -0.852 0.000 0.987 239 Y CA -1.848 55.952 58.100 -0.500 0.000 1.044 239 Y CB 1.372 39.702 38.460 -0.216 0.000 1.245 239 Y HN 0.301 nan 8.280 nan 0.000 0.461 240 F N 1.741 121.522 119.950 -0.281 0.000 2.562 240 F HA 0.803 5.330 4.527 -0.000 0.000 0.319 240 F C 0.225 175.959 175.800 -0.110 0.000 1.154 240 F CA -1.114 56.716 58.000 -0.282 0.000 0.931 240 F CB 2.291 40.962 39.000 -0.549 0.000 1.198 240 F HN 0.946 nan 8.300 nan 0.000 0.444 241 G N 1.962 110.870 108.800 0.180 0.000 2.619 241 G HA2 0.659 4.619 3.960 -0.000 0.000 0.296 241 G HA3 0.659 4.619 3.960 -0.000 0.000 0.296 241 G C -1.891 173.084 174.900 0.125 0.000 1.334 241 G CA -1.086 44.084 45.100 0.116 0.000 0.934 241 G HN 0.773 nan 8.290 nan 0.000 0.476 242 N N -1.446 117.308 118.700 0.091 0.000 2.405 242 N HA 0.574 5.314 4.740 -0.000 0.000 0.274 242 N C -1.729 173.929 175.510 0.246 0.000 1.170 242 N CA -0.958 52.195 53.050 0.171 0.000 0.848 242 N CB 2.193 40.775 38.487 0.158 0.000 1.629 242 N HN 0.674 nan 8.380 nan 0.000 0.481 243 Y N 0.009 120.415 120.300 0.176 0.000 2.477 243 Y HA 0.712 5.262 4.550 -0.000 0.000 0.347 243 Y C -1.630 174.363 175.900 0.156 0.000 0.981 243 Y CA -0.409 57.833 58.100 0.238 0.000 1.033 243 Y CB 2.443 41.085 38.460 0.304 0.000 1.245 243 Y HN 0.687 nan 8.280 nan 0.000 0.455 244 T N 5.237 119.413 114.554 -0.630 0.000 2.949 244 T HA 0.529 4.879 4.350 -0.000 0.000 0.300 244 T C 0.130 174.338 174.700 -0.819 0.000 0.988 244 T CA -0.278 61.508 62.100 -0.523 0.000 0.993 244 T CB 1.158 69.918 68.868 -0.180 0.000 0.984 244 T HN 0.997 nan 8.240 nan 0.000 0.442 245 G N 1.151 109.535 108.800 -0.694 0.000 2.630 245 G HA2 0.783 4.743 3.960 -0.000 0.000 0.223 245 G HA3 0.783 4.743 3.960 -0.000 0.000 0.223 245 G C 0.435 175.311 174.900 -0.039 0.000 1.434 245 G CA -0.000 44.919 45.100 -0.301 0.000 1.057 245 G HN 1.269 nan 8.290 nan 0.000 0.570 246 G N -2.901 105.966 108.800 0.112 0.000 2.663 246 G HA2 0.230 4.190 3.960 -0.000 0.000 0.686 246 G HA3 0.230 4.190 3.960 -0.000 0.000 0.686 246 G C 0.691 175.753 174.900 0.270 0.000 1.288 246 G CA 0.685 45.871 45.100 0.144 0.000 0.836 246 G HN 1.652 nan 8.290 nan 0.000 0.584 247 T N -4.421 110.281 114.554 0.247 0.000 3.033 247 T HA 0.266 4.616 4.350 -0.000 0.000 0.248 247 T C 1.869 176.779 174.700 0.350 0.000 1.040 247 T CA 2.089 64.393 62.100 0.340 0.000 1.133 247 T CB 0.069 69.019 68.868 0.137 0.000 0.895 247 T HN 1.956 nan 8.240 nan 0.000 0.465 248 T N 0.259 114.934 114.554 0.202 0.000 3.252 248 T HA 0.286 4.636 4.350 -0.000 0.000 0.286 248 T C 0.131 174.894 174.700 0.104 0.000 1.013 248 T CA -0.458 61.735 62.100 0.155 0.000 0.914 248 T CB -0.365 68.567 68.868 0.105 0.000 1.131 248 T HN 0.221 nan 8.240 nan 0.000 0.529 249 T N 5.065 119.675 114.554 0.093 0.000 2.902 249 T HA 0.232 4.582 4.350 -0.000 0.000 0.301 249 T C -2.544 172.178 174.700 0.036 0.000 1.012 249 T CA -0.514 61.615 62.100 0.048 0.000 1.151 249 T CB 0.380 69.260 68.868 0.019 0.000 0.946 249 T HN 0.182 nan 8.240 nan 0.000 0.542 250 P HA 0.205 nan 4.420 nan 0.000 0.267 250 P C -2.404 174.909 177.300 0.022 0.000 1.205 250 P CA -1.123 61.994 63.100 0.029 0.000 0.765 250 P CB -0.201 31.514 31.700 0.026 0.000 0.828 251 P HA 0.157 nan 4.420 nan 0.000 0.275 251 P C -0.825 176.496 177.300 0.034 0.000 1.227 251 P CA 0.179 63.297 63.100 0.030 0.000 0.781 251 P CB 0.638 32.356 31.700 0.030 0.000 0.906 252 V N 4.323 124.260 119.914 0.039 0.000 2.709 252 V HA 0.616 4.736 4.120 -0.000 0.000 0.308 252 V C -0.518 175.580 176.094 0.007 0.000 1.062 252 V CA -0.519 61.795 62.300 0.023 0.000 0.901 252 V CB 1.896 33.727 31.823 0.013 0.000 1.003 252 V HN 0.371 nan 8.190 nan 0.000 0.425 253 L N 3.894 125.123 121.223 0.010 0.000 2.545 253 L HA 0.698 5.038 4.340 -0.000 0.000 0.258 253 L C -1.154 175.749 176.870 0.055 0.000 0.942 253 L CA -0.062 54.774 54.840 -0.007 0.000 0.855 253 L CB 2.579 44.641 42.059 0.004 0.000 1.374 253 L HN 0.711 nan 8.230 nan 0.000 0.411 254 Q N 2.923 122.737 119.800 0.023 0.000 2.387 254 Q HA 0.838 5.178 4.340 -0.000 0.000 0.273 254 Q C -1.656 174.394 176.000 0.084 0.000 1.089 254 Q CA -0.200 55.586 55.803 -0.028 0.000 0.824 254 Q CB 2.439 31.121 28.738 -0.093 0.000 1.367 254 Q HN 0.436 nan 8.270 nan 0.000 0.443 255 F N -2.113 117.778 119.950 -0.098 0.000 2.604 255 F HA 0.852 5.379 4.527 -0.000 0.000 0.316 255 F C -0.803 174.943 175.800 -0.090 0.000 1.136 255 F CA -0.734 57.202 58.000 -0.106 0.000 0.989 255 F CB 1.664 40.600 39.000 -0.106 0.000 1.258 255 F HN 0.402 nan 8.300 nan 0.000 0.451 256 T N 1.423 115.976 114.554 -0.001 0.000 2.885 256 T HA 0.291 4.641 4.350 -0.000 0.000 0.322 256 T C -0.643 174.044 174.700 -0.021 0.000 1.387 256 T CA -0.603 61.465 62.100 -0.053 0.000 1.041 256 T CB 1.260 70.063 68.868 -0.108 0.000 1.287 256 T HN 0.918 nan 8.240 nan 0.000 0.491 257 N N 1.312 119.998 118.700 -0.022 0.000 2.276 257 N HA 0.060 4.800 4.740 -0.000 0.000 0.212 257 N C 1.077 176.577 175.510 -0.018 0.000 1.127 257 N CA 0.526 53.566 53.050 -0.016 0.000 0.834 257 N CB 0.045 38.519 38.487 -0.022 0.000 1.014 257 N HN 0.656 nan 8.380 nan 0.000 0.491 258 T N -3.184 111.351 114.554 -0.031 0.000 3.054 258 T HA 0.235 4.585 4.350 -0.000 0.000 0.255 258 T C 0.253 174.933 174.700 -0.033 0.000 1.035 258 T CA -0.482 61.600 62.100 -0.030 0.000 0.941 258 T CB -0.067 68.779 68.868 -0.037 0.000 1.026 258 T HN 0.070 nan 8.240 nan 0.000 0.533 259 L N 2.750 123.947 121.223 -0.042 0.000 2.264 259 L HA 0.605 4.945 4.340 -0.000 0.000 0.289 259 L C -0.810 176.029 176.870 -0.051 0.000 1.044 259 L CA 0.048 54.857 54.840 -0.051 0.000 0.807 259 L CB 1.348 43.365 42.059 -0.070 0.000 1.192 259 L HN 0.042 nan 8.230 nan 0.000 0.425 260 T N 3.322 117.853 114.554 -0.039 0.000 2.779 260 T HA 0.414 4.764 4.350 -0.000 0.000 0.280 260 T C -0.237 174.441 174.700 -0.036 0.000 0.987 260 T CA -0.363 61.719 62.100 -0.030 0.000 0.966 260 T CB 0.912 69.776 68.868 -0.007 0.000 0.933 260 T HN 0.632 nan 8.240 nan 0.000 0.442 261 T N 3.358 117.883 114.554 -0.048 0.000 2.733 261 T HA 0.354 4.704 4.350 -0.000 0.000 0.294 261 T C 0.475 175.189 174.700 0.023 0.000 0.956 261 T CA -0.524 61.541 62.100 -0.059 0.000 0.987 261 T CB 0.573 69.357 68.868 -0.141 0.000 0.920 261 T HN 0.331 nan 8.240 nan 0.000 0.470 262 V N 5.478 125.422 119.914 0.050 0.000 2.555 262 V HA 0.150 4.270 4.120 -0.000 0.000 0.286 262 V C 1.121 177.310 176.094 0.158 0.000 1.044 262 V CA 0.009 62.361 62.300 0.088 0.000 1.026 262 V CB 0.750 32.617 31.823 0.073 0.000 0.981 262 V HN 0.859 nan 8.190 nan 0.000 0.480 263 L N 4.767 126.080 121.223 0.150 0.000 2.693 263 L HA 0.305 4.645 4.340 -0.000 0.000 0.235 263 L C 0.420 177.356 176.870 0.110 0.000 1.127 263 L CA 0.071 55.017 54.840 0.176 0.000 0.914 263 L CB 0.070 42.234 42.059 0.175 0.000 1.193 263 L HN 0.464 nan 8.230 nan 0.000 0.502 264 L N 1.246 122.521 121.223 0.087 0.000 2.416 264 L HA 0.076 4.416 4.340 -0.000 0.000 0.272 264 L C 0.291 177.188 176.870 0.044 0.000 1.161 264 L CA -0.482 54.394 54.840 0.059 0.000 0.845 264 L CB 0.308 42.398 42.059 0.053 0.000 1.119 264 L HN 0.161 nan 8.230 nan 0.000 0.464 265 D N 1.600 122.016 120.400 0.026 0.000 2.447 265 D HA -0.030 4.610 4.640 -0.000 0.000 0.265 265 D C 1.033 177.340 176.300 0.011 0.000 1.250 265 D CA -0.512 53.493 54.000 0.007 0.000 1.046 265 D CB 0.310 41.106 40.800 -0.008 0.000 1.095 265 D HN 0.595 nan 8.370 nan 0.000 0.555 266 E N -0.080 120.121 120.200 0.002 0.000 2.267 266 E HA -0.254 4.096 4.350 -0.000 0.000 0.197 266 E C 0.276 176.882 176.600 0.009 0.000 0.998 266 E CA 0.988 57.391 56.400 0.005 0.000 0.830 266 E CB -0.587 29.112 29.700 -0.001 0.000 0.751 266 E HN 0.418 nan 8.360 nan 0.000 0.491 267 N N 0.656 119.362 118.700 0.009 0.000 2.314 267 N HA 0.092 4.832 4.740 -0.000 0.000 0.200 267 N C 0.817 176.338 175.510 0.019 0.000 1.135 267 N CA 0.806 53.863 53.050 0.013 0.000 0.835 267 N CB 0.863 39.356 38.487 0.010 0.000 0.989 267 N HN 0.444 nan 8.380 nan 0.000 0.478 268 G N 0.198 109.011 108.800 0.022 0.000 2.153 268 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.252 268 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.252 268 G C -0.177 174.742 174.900 0.032 0.000 0.994 268 G CA 0.280 45.397 45.100 0.028 0.000 0.698 268 G HN 0.198 nan 8.290 nan 0.000 0.521 269 V N 0.302 120.233 119.914 0.030 0.000 2.448 269 V HA 0.810 4.930 4.120 -0.000 0.000 0.295 269 V C 1.023 177.138 176.094 0.036 0.000 1.025 269 V CA -0.126 62.194 62.300 0.033 0.000 0.859 269 V CB 1.504 33.344 31.823 0.028 0.000 0.988 269 V HN 0.655 nan 8.190 nan 0.000 0.431 270 G N 4.520 113.349 108.800 0.048 0.000 2.537 270 G HA2 0.615 4.575 3.960 -0.000 0.000 0.297 270 G HA3 0.615 4.575 3.960 -0.000 0.000 0.297 270 G C -2.896 172.036 174.900 0.053 0.000 1.310 270 G CA -1.777 43.357 45.100 0.056 0.000 1.027 270 G HN 0.546 nan 8.290 nan 0.000 0.505 271 P HA 0.163 nan 4.420 nan 0.000 0.265 271 P C -0.563 176.778 177.300 0.068 0.000 1.193 271 P CA 0.302 63.434 63.100 0.053 0.000 0.765 271 P CB 0.539 32.277 31.700 0.063 0.000 0.823 272 L N 3.379 124.637 121.223 0.059 0.000 2.307 272 L HA 0.359 4.699 4.340 -0.000 0.000 0.284 272 L C -0.074 176.845 176.870 0.083 0.000 1.023 272 L CA -0.760 54.123 54.840 0.072 0.000 0.810 272 L CB 1.441 43.529 42.059 0.048 0.000 1.231 272 L HN 0.336 nan 8.230 nan 0.000 0.423 273 C N 3.331 122.703 119.300 0.120 0.000 2.311 273 C HA 0.072 4.532 4.460 -0.000 0.000 0.357 273 C C 1.819 176.870 174.990 0.101 0.000 1.086 273 C CA -0.737 58.355 59.018 0.124 0.000 1.486 273 C CB -1.104 26.732 27.740 0.160 0.000 1.974 273 C HN 0.879 nan 8.230 nan 0.000 0.508 274 K N 1.818 122.261 120.400 0.072 0.000 2.148 274 K HA -0.053 4.267 4.320 -0.000 0.000 0.204 274 K C 1.538 178.170 176.600 0.054 0.000 1.050 274 K CA 1.753 58.070 56.287 0.050 0.000 0.942 274 K CB -0.027 32.492 32.500 0.031 0.000 0.724 274 K HN 0.600 nan 8.250 nan 0.000 0.446 275 G N 0.652 109.495 108.800 0.071 0.000 3.337 275 G HA2 0.063 4.023 3.960 -0.000 0.000 0.246 275 G HA3 0.063 4.023 3.960 -0.000 0.000 0.246 275 G C -0.571 174.366 174.900 0.062 0.000 1.131 275 G CA -0.241 44.898 45.100 0.064 0.000 0.773 275 G HN 0.416 nan 8.290 nan 0.000 0.544 276 E N -1.710 118.541 120.200 0.085 0.000 3.170 276 E HA -0.161 4.189 4.350 -0.000 0.000 0.284 276 E C 0.740 177.348 176.600 0.014 0.000 0.967 276 E CA 0.358 56.818 56.400 0.098 0.000 0.919 276 E CB -1.473 28.288 29.700 0.100 0.000 1.469 276 E HN 0.505 nan 8.360 nan 0.000 0.444 277 G N 0.888 109.680 108.800 -0.012 0.000 2.644 277 G HA2 0.549 4.509 3.960 -0.000 0.000 0.300 277 G HA3 0.549 4.509 3.960 -0.000 0.000 0.300 277 G C -0.827 173.969 174.900 -0.173 0.000 1.395 277 G CA -0.754 44.259 45.100 -0.146 0.000 0.964 277 G HN 0.023 nan 8.290 nan 0.000 0.511 278 L N 2.570 123.656 121.223 -0.229 0.000 2.305 278 L HA 0.604 4.944 4.340 -0.000 0.000 0.281 278 L C -1.115 175.583 176.870 -0.287 0.000 1.085 278 L CA -0.781 53.963 54.840 -0.159 0.000 0.813 278 L CB 0.285 42.244 42.059 -0.167 0.000 1.157 278 L HN 0.478 nan 8.230 nan 0.000 0.436 279 Y N 5.584 125.815 120.300 -0.116 0.000 2.331 279 Y HA 0.561 5.111 4.550 -0.000 0.000 0.338 279 Y C -0.372 175.429 175.900 -0.167 0.000 0.992 279 Y CA -0.509 57.507 58.100 -0.140 0.000 1.121 279 Y CB 1.259 39.644 38.460 -0.124 0.000 1.184 279 Y HN 0.396 nan 8.280 nan 0.000 0.469 280 L N 3.278 124.423 121.223 -0.130 0.000 2.341 280 L HA 0.692 5.032 4.340 -0.000 0.000 0.278 280 L C -0.496 176.294 176.870 -0.133 0.000 1.005 280 L CA -0.508 54.136 54.840 -0.327 0.000 0.818 280 L CB 1.817 43.369 42.059 -0.845 0.000 1.259 280 L HN 0.561 nan 8.230 nan 0.000 0.418 281 S N 1.505 117.245 115.700 0.067 0.000 2.549 281 S HA 0.821 5.291 4.470 -0.000 0.000 0.280 281 S C -0.839 174.078 174.600 0.528 0.000 1.109 281 S CA -0.719 57.623 58.200 0.237 0.000 0.905 281 S CB 2.261 65.518 63.200 0.095 0.000 1.081 281 S HN 0.874 nan 8.310 nan 0.000 0.477 282 C N -0.135 119.520 119.300 0.591 0.000 3.231 282 C HA 0.895 5.355 4.460 -0.000 0.000 0.343 282 C C -1.517 173.627 174.990 0.255 0.000 1.349 282 C CA -0.745 58.585 59.018 0.520 0.000 1.209 282 C CB 0.567 28.629 27.740 0.536 0.000 1.475 282 C HN 1.057 nan 8.230 nan 0.000 0.460 283 V N 1.190 121.124 119.914 0.033 0.000 2.789 283 V HA 0.665 4.785 4.120 -0.000 0.000 0.300 283 V C -2.065 173.962 176.094 -0.111 0.000 1.184 283 V CA 0.075 62.292 62.300 -0.138 0.000 0.930 283 V CB 1.981 33.547 31.823 -0.428 0.000 1.041 283 V HN 1.043 nan 8.190 nan 0.000 0.430 284 D N 7.391 127.739 120.400 -0.086 0.000 2.363 284 D HA 0.410 5.050 4.640 -0.000 0.000 0.258 284 D C -0.447 175.731 176.300 -0.203 0.000 1.259 284 D CA 0.012 53.953 54.000 -0.099 0.000 0.921 284 D CB 1.780 42.657 40.800 0.129 0.000 1.201 284 D HN 0.505 nan 8.370 nan 0.000 0.524 285 I N 2.187 122.552 120.570 -0.342 0.000 2.342 285 I HA 0.124 4.294 4.170 -0.000 0.000 0.291 285 I C 1.548 177.511 176.117 -0.257 0.000 1.010 285 I CA -0.369 60.787 61.300 -0.241 0.000 1.308 285 I CB 1.383 39.252 38.000 -0.219 0.000 1.400 285 I HN 0.130 nan 8.210 nan 0.000 0.488 286 M N 4.095 123.616 119.600 -0.130 0.000 2.465 286 M HA 0.310 4.790 4.480 -0.000 0.000 0.249 286 M C 0.892 177.133 176.300 -0.098 0.000 1.130 286 M CA 0.207 55.464 55.300 -0.072 0.000 1.067 286 M CB -0.419 32.149 32.600 -0.054 0.000 1.394 286 M HN 0.881 nan 8.290 nan 0.000 0.483 287 G N -0.747 107.960 108.800 -0.155 0.000 2.250 287 G HA2 0.016 3.976 3.960 -0.000 0.000 0.252 287 G HA3 0.016 3.976 3.960 -0.000 0.000 0.252 287 G C -1.975 172.736 174.900 -0.314 0.000 1.325 287 G CA -0.943 43.938 45.100 -0.365 0.000 1.091 287 G HN 0.232 nan 8.290 nan 0.000 0.476 288 W N 0.506 121.866 121.300 0.100 0.000 2.962 288 W HA 0.705 5.365 4.660 0.000 0.000 0.341 288 W C 0.370 176.947 176.519 0.097 0.000 1.155 288 W CA -0.705 56.690 57.345 0.085 0.000 1.165 288 W CB 1.894 31.322 29.460 -0.053 0.000 1.435 288 W HN 0.958 nan 8.180 nan 0.000 0.546 289 R N 0.409 121.160 120.500 0.419 0.000 2.664 289 R HA 0.790 5.130 4.340 -0.000 0.000 0.286 289 R C -1.205 175.118 176.300 0.038 0.000 0.967 289 R CA -0.733 55.502 56.100 0.225 0.000 0.933 289 R CB 2.137 32.586 30.300 0.248 0.000 1.146 289 R HN 0.253 nan 8.270 nan 0.000 0.468 290 V N 0.175 120.025 119.914 -0.108 0.000 2.709 290 V HA 0.513 4.633 4.120 -0.000 0.000 0.308 290 V C 0.111 176.147 176.094 -0.097 0.000 1.062 290 V CA -0.259 61.918 62.300 -0.204 0.000 0.901 290 V CB 1.867 33.337 31.823 -0.589 0.000 1.003 290 V HN 1.096 nan 8.190 nan 0.000 0.425 291 T N 3.051 117.590 114.554 -0.024 0.000 2.726 291 T HA 0.335 4.685 4.350 -0.000 0.000 0.294 291 T C 0.854 175.492 174.700 -0.102 0.000 1.013 291 T CA -0.025 62.052 62.100 -0.037 0.000 0.996 291 T CB 0.504 69.406 68.868 0.056 0.000 1.016 291 T HN 0.833 nan 8.240 nan 0.000 0.529 292 R N 0.540 120.940 120.500 -0.167 0.000 2.313 292 R HA 0.175 4.515 4.340 -0.000 0.000 0.199 292 R C -0.034 176.154 176.300 -0.187 0.000 0.958 292 R CA -0.000 55.965 56.100 -0.225 0.000 1.047 292 R CB -0.047 30.016 30.300 -0.396 0.000 0.955 292 R HN 0.502 nan 8.270 nan 0.000 0.481 293 N N 0.571 119.184 118.700 -0.145 0.000 2.479 293 N HA 0.077 4.817 4.740 -0.000 0.000 0.261 293 N C -0.881 174.551 175.510 -0.131 0.000 0.979 293 N CA -0.499 52.397 53.050 -0.258 0.000 0.930 293 N CB 1.167 39.521 38.487 -0.221 0.000 1.172 293 N HN 0.015 nan 8.380 nan 0.000 0.499 294 Y N -0.048 120.243 120.300 -0.015 0.000 3.978 294 Y HA -0.282 4.268 4.550 -0.000 0.000 0.219 294 Y C 0.097 175.989 175.900 -0.013 0.000 1.153 294 Y CA 0.267 58.356 58.100 -0.018 0.000 1.718 294 Y CB -2.524 35.925 38.460 -0.018 0.000 1.541 294 Y HN 0.595 nan 8.280 nan 0.000 0.640 295 D N -2.172 118.282 120.400 0.089 0.000 2.737 295 D HA -0.157 4.483 4.640 -0.000 0.000 0.233 295 D C -0.125 176.267 176.300 0.153 0.000 1.155 295 D CA 1.071 55.118 54.000 0.079 0.000 0.667 295 D CB -0.949 39.911 40.800 0.100 0.000 1.060 295 D HN 0.293 nan 8.370 nan 0.000 0.427 296 V N 1.001 120.985 119.914 0.117 0.000 2.529 296 V HA -0.007 4.113 4.120 -0.000 0.000 0.292 296 V C 0.872 177.013 176.094 0.078 0.000 1.028 296 V CA 0.337 62.688 62.300 0.086 0.000 1.074 296 V CB 0.626 32.489 31.823 0.066 0.000 0.958 296 V HN 0.219 nan 8.190 nan 0.000 0.481 297 H N 3.656 122.577 119.070 -0.249 0.000 2.467 297 H HA 0.564 5.120 4.556 -0.000 0.000 0.331 297 H C -0.095 175.078 175.328 -0.258 0.000 1.120 297 H CA -0.367 55.526 56.048 -0.257 0.000 1.270 297 H CB 0.714 30.080 29.762 -0.660 0.000 1.466 297 H HN 0.649 nan 8.280 nan 0.000 0.504 298 H N 2.267 121.462 119.070 0.209 0.000 2.744 298 H HA 0.028 4.584 4.556 -0.000 0.000 0.339 298 H C -0.607 175.057 175.328 0.559 0.000 1.004 298 H CA -0.755 55.507 56.048 0.356 0.000 1.257 298 H CB 0.867 30.846 29.762 0.363 0.000 1.552 298 H HN 0.615 nan 8.280 nan 0.000 0.522 299 W N 2.379 124.062 121.300 0.638 0.000 2.170 299 W HA 0.144 4.804 4.660 0.000 0.000 0.342 299 W C 0.869 177.567 176.519 0.299 0.000 1.294 299 W CA -0.014 57.574 57.345 0.404 0.000 1.246 299 W CB 0.481 30.090 29.460 0.248 0.000 1.156 299 W HN 0.332 nan 8.180 nan 0.000 0.572 300 R N 1.945 122.622 120.500 0.295 0.000 2.480 300 R HA 0.658 4.998 4.340 -0.000 0.000 0.306 300 R C -0.509 175.675 176.300 -0.193 0.000 0.958 300 R CA -0.696 55.282 56.100 -0.205 0.000 0.861 300 R CB 1.037 31.070 30.300 -0.444 0.000 1.171 300 R HN 0.554 nan 8.270 nan 0.000 0.445 301 G N 3.272 111.903 108.800 -0.282 0.000 2.498 301 G HA2 0.673 4.633 3.960 -0.000 0.000 0.312 301 G HA3 0.673 4.633 3.960 -0.000 0.000 0.312 301 G C -1.425 173.333 174.900 -0.236 0.000 1.230 301 G CA -0.651 44.331 45.100 -0.197 0.000 0.968 301 G HN 0.445 nan 8.290 nan 0.000 0.481 302 L N 1.432 122.567 121.223 -0.147 0.000 2.354 302 L HA 0.533 4.873 4.340 -0.000 0.000 0.264 302 L C -2.047 174.784 176.870 -0.065 0.000 1.008 302 L CA -2.165 52.595 54.840 -0.135 0.000 0.819 302 L CB 3.179 45.166 42.059 -0.119 0.000 1.339 302 L HN 0.349 nan 8.230 nan 0.000 0.420 303 P HA 0.161 nan 4.420 nan 0.000 0.274 303 P C -1.394 175.936 177.300 0.050 0.000 1.231 303 P CA -0.481 62.640 63.100 0.035 0.000 0.790 303 P CB 1.243 32.966 31.700 0.038 0.000 0.951 304 R N 2.016 122.595 120.500 0.132 0.000 2.534 304 R HA 0.368 4.708 4.340 -0.000 0.000 0.301 304 R C -1.388 175.023 176.300 0.184 0.000 0.961 304 R CA -0.818 55.318 56.100 0.061 0.000 0.871 304 R CB 0.976 31.265 30.300 -0.020 0.000 1.170 304 R HN 0.496 nan 8.270 nan 0.000 0.446 305 Y N 4.466 124.727 120.300 -0.064 0.000 2.361 305 Y HA 0.506 5.056 4.550 -0.000 0.000 0.332 305 Y C -1.653 174.181 175.900 -0.110 0.000 1.101 305 Y CA -0.522 57.614 58.100 0.059 0.000 1.137 305 Y CB 0.938 39.410 38.460 0.021 0.000 1.207 305 Y HN 0.496 nan 8.280 nan 0.000 0.463 306 F N 4.427 123.962 119.950 -0.691 0.000 2.556 306 F HA 0.463 4.990 4.527 -0.000 0.000 0.314 306 F C -0.665 174.665 175.800 -0.784 0.000 1.106 306 F CA -1.036 56.638 58.000 -0.544 0.000 0.911 306 F CB 2.165 41.003 39.000 -0.269 0.000 1.190 306 F HN 0.369 nan 8.300 nan 0.000 0.448 307 K N 4.275 124.508 120.400 -0.277 0.000 2.664 307 K HA 0.618 4.938 4.320 -0.000 0.000 0.234 307 K C -1.758 174.820 176.600 -0.038 0.000 0.980 307 K CA -0.371 55.816 56.287 -0.166 0.000 0.996 307 K CB 0.631 33.119 32.500 -0.019 0.000 1.190 307 K HN 0.552 nan 8.250 nan 0.000 0.479 308 I N 2.412 122.963 120.570 -0.032 0.000 2.353 308 I HA 0.227 4.397 4.170 -0.000 0.000 0.293 308 I C 0.143 176.247 176.117 -0.021 0.000 0.992 308 I CA -0.263 61.035 61.300 -0.002 0.000 1.268 308 I CB 2.000 39.997 38.000 -0.006 0.000 1.387 308 I HN 0.398 nan 8.210 nan 0.000 0.478 309 T N 7.276 121.835 114.554 0.008 0.000 2.749 309 T HA 0.695 5.045 4.350 -0.000 0.000 0.287 309 T C -0.272 174.446 174.700 0.029 0.000 0.970 309 T CA -0.347 61.761 62.100 0.012 0.000 0.980 309 T CB 0.339 69.226 68.868 0.032 0.000 0.924 309 T HN 0.185 nan 8.240 nan 0.000 0.456 310 L N 3.651 124.887 121.223 0.020 0.000 2.323 310 L HA 0.788 5.128 4.340 -0.000 0.000 0.265 310 L C 0.206 177.237 176.870 0.268 0.000 1.012 310 L CA -1.016 53.888 54.840 0.106 0.000 0.820 310 L CB 1.700 43.745 42.059 -0.023 0.000 1.334 310 L HN 0.611 nan 8.230 nan 0.000 0.427 311 R N -0.284 120.431 120.500 0.359 0.000 2.774 311 R HA 0.638 4.978 4.340 -0.000 0.000 0.272 311 R C -1.439 174.927 176.300 0.110 0.000 1.000 311 R CA -1.088 55.175 56.100 0.272 0.000 0.906 311 R CB 1.615 31.983 30.300 0.114 0.000 1.227 311 R HN 0.348 nan 8.270 nan 0.000 0.468 312 K N 1.394 121.659 120.400 -0.225 0.000 2.218 312 K HA 0.270 4.590 4.320 -0.000 0.000 0.276 312 K C -0.419 175.959 176.600 -0.370 0.000 1.022 312 K CA -0.622 55.339 56.287 -0.543 0.000 0.946 312 K CB 1.082 33.117 32.500 -0.774 0.000 1.000 312 K HN 0.370 nan 8.250 nan 0.000 0.468 313 R N 2.037 122.319 120.500 -0.363 0.000 2.621 313 R HA 0.268 4.608 4.340 -0.000 0.000 0.292 313 R C -1.768 174.383 176.300 -0.248 0.000 0.969 313 R CA -0.531 55.437 56.100 -0.221 0.000 0.887 313 R CB 0.743 30.997 30.300 -0.076 0.000 1.180 313 R HN 0.529 nan 8.270 nan 0.000 0.450 314 W N 5.107 126.368 121.300 -0.066 0.000 2.311 314 W HA 0.403 5.063 4.660 -0.000 0.000 0.310 314 W C -0.129 176.365 176.519 -0.042 0.000 1.274 314 W CA -0.315 56.995 57.345 -0.059 0.000 1.215 314 W CB 1.257 30.689 29.460 -0.047 0.000 1.227 314 W HN 0.328 nan 8.180 nan 0.000 0.523 315 V N 1.233 121.275 119.914 0.213 0.000 2.876 315 V HA 0.574 4.694 4.120 -0.000 0.000 0.312 315 V C -0.172 175.988 176.094 0.110 0.000 1.085 315 V CA -1.768 60.602 62.300 0.117 0.000 0.945 315 V CB 1.533 33.389 31.823 0.056 0.000 1.017 315 V HN 0.376 nan 8.190 nan 0.000 0.428 316 K N 0.000 120.441 120.400 0.068 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.314 56.287 0.046 0.000 0.838 316 K CB 0.000 32.515 32.500 0.025 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543