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 1zgq_1_B DATA FIRST_RESID 6 DATA SEQUENCE NVIKEFMRFK VRMEGTVNGH EFEIEGEGEG RPYEGHNTVK LKVTKGGPLP DATA SEQUENCE FAWDILSPQF XXXSKVYVKH PADIPDYKKL SFPEGFKWER VMNFEDGGVV DATA SEQUENCE TVTQDSSLQD GCFIYKVKFI GVNFPSDGPV MQKKTMGWEA STERLYPRDG DATA SEQUENCE VLKGEIHKAL KLKDGGHYLV EFKSIYMAKK PVQLPGYYYV DSKLDITSHN DATA SEQUENCE EDYTIVEQYE RTEGRHHLFL 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.535 175.510 0.042 0.000 1.280 6 N CA 0.000 53.075 53.050 0.043 0.000 0.885 6 N CB 0.000 38.503 38.487 0.026 0.000 1.341 7 V N 0.289 120.234 119.914 0.052 0.000 2.548 7 V HA 0.279 4.401 4.120 0.004 0.000 0.249 7 V C 1.177 177.260 176.094 -0.019 0.000 1.055 7 V CA 0.867 63.183 62.300 0.026 0.000 1.065 7 V CB -0.343 31.516 31.823 0.060 0.000 0.681 7 V HN 0.106 nan 8.190 nan 0.000 0.462 8 I N 1.727 122.316 120.570 0.032 0.000 2.297 8 I HA 0.325 4.498 4.170 0.004 0.000 0.291 8 I C 0.397 176.604 176.117 0.150 0.000 1.033 8 I CA -0.141 61.161 61.300 0.003 0.000 1.253 8 I CB 0.923 38.930 38.000 0.012 0.000 1.396 8 I HN 0.161 nan 8.210 nan 0.000 0.476 9 K N 4.841 125.282 120.400 0.067 0.000 2.098 9 K HA 0.222 4.545 4.320 0.004 0.000 0.244 9 K C 0.807 177.557 176.600 0.251 0.000 1.014 9 K CA -0.799 55.567 56.287 0.132 0.000 0.917 9 K CB 1.002 33.542 32.500 0.068 0.000 1.072 9 K HN 0.410 nan 8.250 nan 0.000 0.477 10 E N 0.511 120.850 120.200 0.231 0.000 2.160 10 E HA -0.157 4.196 4.350 0.004 0.000 0.195 10 E C 0.097 176.900 176.600 0.339 0.000 0.991 10 E CA 1.228 57.801 56.400 0.289 0.000 0.810 10 E CB -0.096 29.709 29.700 0.176 0.000 0.742 10 E HN 0.344 nan 8.360 nan 0.000 0.466 11 F N 0.782 120.812 119.950 0.132 0.000 2.493 11 F HA 0.418 4.948 4.527 0.004 0.000 0.329 11 F C -0.796 175.076 175.800 0.119 0.000 1.126 11 F CA -0.881 57.204 58.000 0.142 0.000 0.937 11 F CB 0.968 40.035 39.000 0.113 0.000 1.146 11 F HN -0.310 nan 8.300 nan 0.000 0.442 12 M N 6.147 125.493 119.600 -0.423 0.000 2.457 12 M HA 0.477 4.959 4.480 0.004 0.000 0.300 12 M C -0.709 175.422 176.300 -0.281 0.000 1.141 12 M CA -0.483 54.635 55.300 -0.303 0.000 0.901 12 M CB 2.810 35.336 32.600 -0.124 0.000 1.687 12 M HN 0.627 nan 8.290 nan 0.000 0.449 13 R N 1.615 121.990 120.500 -0.208 0.000 2.720 13 R HA 0.880 5.222 4.340 0.004 0.000 0.272 13 R C -1.090 175.311 176.300 0.168 0.000 0.991 13 R CA -0.510 55.535 56.100 -0.091 0.000 1.010 13 R CB 1.941 32.168 30.300 -0.121 0.000 1.141 13 R HN 0.636 nan 8.270 nan 0.000 0.494 14 F N -1.778 118.172 119.950 0.000 0.000 2.631 14 F HA 0.600 5.129 4.527 0.004 0.000 0.308 14 F C -1.324 174.440 175.800 -0.060 0.000 1.097 14 F CA -1.243 56.725 58.000 -0.053 0.000 0.952 14 F CB 1.563 40.474 39.000 -0.148 0.000 1.307 14 F HN 0.120 nan 8.300 nan 0.000 0.450 15 K N 2.173 122.682 120.400 0.182 0.000 2.324 15 K HA 0.738 5.060 4.320 0.004 0.000 0.253 15 K C -1.785 174.971 176.600 0.259 0.000 0.932 15 K CA -1.207 55.166 56.287 0.145 0.000 0.799 15 K CB 2.820 35.369 32.500 0.082 0.000 1.154 15 K HN 0.659 nan 8.250 nan 0.000 0.425 16 V N 3.234 123.340 119.914 0.319 0.000 2.789 16 V HA 0.553 4.676 4.120 0.004 0.000 0.311 16 V C -1.448 174.835 176.094 0.315 0.000 1.073 16 V CA -0.679 61.876 62.300 0.425 0.000 0.921 16 V CB 1.870 34.106 31.823 0.688 0.000 1.009 16 V HN 0.702 nan 8.190 nan 0.000 0.426 17 R N 5.763 126.445 120.500 0.302 0.000 2.575 17 R HA 0.586 4.928 4.340 0.004 0.000 0.293 17 R C -1.223 175.228 176.300 0.252 0.000 0.983 17 R CA -0.640 55.603 56.100 0.238 0.000 0.887 17 R CB 2.184 32.578 30.300 0.156 0.000 1.184 17 R HN 0.785 nan 8.270 nan 0.000 0.445 18 M N 2.542 122.306 119.600 0.273 0.000 2.326 18 M HA 0.354 4.837 4.480 0.004 0.000 0.306 18 M C -1.334 175.034 176.300 0.113 0.000 1.054 18 M CA -0.419 55.017 55.300 0.225 0.000 0.922 18 M CB 2.065 34.889 32.600 0.373 0.000 1.632 18 M HN 0.504 nan 8.290 nan 0.000 0.436 19 E N 3.228 123.428 120.200 -0.000 0.000 2.155 19 E HA 0.624 4.977 4.350 0.004 0.000 0.264 19 E C -0.571 175.881 176.600 -0.247 0.000 0.886 19 E CA -0.574 55.758 56.400 -0.112 0.000 0.752 19 E CB 2.164 31.823 29.700 -0.068 0.000 1.133 19 E HN 0.883 nan 8.360 nan 0.000 0.414 20 G N 1.330 109.737 108.800 -0.656 0.000 2.725 20 G HA2 0.662 4.624 3.960 0.004 0.000 0.288 20 G HA3 0.662 4.624 3.960 0.004 0.000 0.288 20 G C -0.961 173.417 174.900 -0.870 0.000 1.399 20 G CA -0.453 44.181 45.100 -0.778 0.000 0.859 20 G HN 0.282 nan 8.290 nan 0.000 0.479 21 T N -0.366 114.045 114.554 -0.238 0.000 3.071 21 T HA 0.547 4.900 4.350 0.004 0.000 0.311 21 T C -1.156 173.699 174.700 0.258 0.000 1.042 21 T CA -0.356 61.771 62.100 0.044 0.000 1.028 21 T CB 1.824 70.697 68.868 0.009 0.000 1.068 21 T HN 0.523 nan 8.240 nan 0.000 0.451 22 V N 3.580 123.664 119.914 0.284 0.000 2.525 22 V HA 0.414 4.536 4.120 0.004 0.000 0.299 22 V C 0.023 176.167 176.094 0.082 0.000 1.034 22 V CA -1.043 61.285 62.300 0.047 0.000 0.863 22 V CB 1.463 32.870 31.823 -0.694 0.000 0.999 22 V HN 0.992 nan 8.190 nan 0.000 0.423 23 N N 3.910 122.688 118.700 0.130 0.000 2.710 23 N HA -0.221 4.522 4.740 0.004 0.000 0.249 23 N C 1.179 176.767 175.510 0.130 0.000 1.059 23 N CA 1.981 55.108 53.050 0.129 0.000 0.720 23 N CB -0.961 37.605 38.487 0.130 0.000 0.983 23 N HN 1.519 nan 8.380 nan 0.000 0.544 24 G N -1.768 107.107 108.800 0.125 0.000 2.225 24 G HA2 -0.369 3.593 3.960 0.004 0.000 0.254 24 G HA3 -0.369 3.593 3.960 0.004 0.000 0.254 24 G C -0.079 174.916 174.900 0.158 0.000 0.988 24 G CA 0.486 45.655 45.100 0.114 0.000 0.625 24 G HN 0.827 nan 8.290 nan 0.000 0.527 25 H N 2.032 121.195 119.070 0.154 0.000 2.723 25 H HA 0.580 5.138 4.556 0.003 0.000 0.294 25 H C 0.351 175.872 175.328 0.321 0.000 1.079 25 H CA -0.093 56.095 56.048 0.233 0.000 1.411 25 H CB 0.388 30.329 29.762 0.299 0.000 1.439 25 H HN 0.448 nan 8.280 nan 0.000 0.474 26 E N 5.206 125.372 120.200 -0.056 0.000 2.301 26 E HA 0.291 4.643 4.350 0.004 0.000 0.275 26 E C -0.889 175.785 176.600 0.124 0.000 1.030 26 E CA -0.508 55.884 56.400 -0.014 0.000 0.852 26 E CB 1.263 30.915 29.700 -0.079 0.000 1.060 26 E HN 0.512 nan 8.360 nan 0.000 0.401 27 F N -1.035 118.977 119.950 0.102 0.000 2.686 27 F HA 0.589 5.118 4.527 0.002 0.000 0.311 27 F C -0.978 174.903 175.800 0.135 0.000 1.128 27 F CA -1.120 56.972 58.000 0.154 0.000 0.946 27 F CB 1.459 40.633 39.000 0.291 0.000 1.336 27 F HN 0.205 nan 8.300 nan 0.000 0.457 28 E N 1.701 122.089 120.200 0.313 0.000 2.292 28 E HA 0.703 5.055 4.350 0.004 0.000 0.272 28 E C -1.551 175.242 176.600 0.322 0.000 0.881 28 E CA -0.722 55.809 56.400 0.219 0.000 0.754 28 E CB 3.175 32.952 29.700 0.127 0.000 1.201 28 E HN 0.626 nan 8.360 nan 0.000 0.425 29 I N 2.006 122.772 120.570 0.326 0.000 2.582 29 I HA 0.328 4.500 4.170 0.004 0.000 0.292 29 I C -0.527 175.736 176.117 0.243 0.000 1.066 29 I CA -0.533 60.963 61.300 0.326 0.000 1.053 29 I CB 2.038 40.321 38.000 0.472 0.000 1.241 29 I HN 0.361 nan 8.210 nan 0.000 0.421 30 E N 3.339 123.638 120.200 0.164 0.000 2.288 30 E HA 0.781 5.133 4.350 0.004 0.000 0.268 30 E C -0.613 176.028 176.600 0.068 0.000 0.885 30 E CA -0.805 55.670 56.400 0.125 0.000 0.767 30 E CB 3.001 32.759 29.700 0.097 0.000 1.220 30 E HN 0.797 nan 8.360 nan 0.000 0.427 31 G N 1.214 110.056 108.800 0.070 0.000 2.608 31 G HA2 0.490 4.452 3.960 0.004 0.000 0.291 31 G HA3 0.490 4.452 3.960 0.004 0.000 0.291 31 G C -1.695 173.212 174.900 0.012 0.000 1.425 31 G CA -0.771 44.336 45.100 0.011 0.000 0.787 31 G HN 0.509 nan 8.290 nan 0.000 0.484 32 E N -0.623 119.528 120.200 -0.081 0.000 2.308 32 E HA 0.684 5.036 4.350 0.004 0.000 0.275 32 E C -0.325 176.027 176.600 -0.413 0.000 0.890 32 E CA -1.144 55.141 56.400 -0.191 0.000 0.754 32 E CB 2.383 32.012 29.700 -0.119 0.000 1.207 32 E HN 0.924 nan 8.360 nan 0.000 0.426 33 G N 1.530 109.776 108.800 -0.924 0.000 2.818 33 G HA2 0.691 4.653 3.960 0.004 0.000 0.286 33 G HA3 0.691 4.653 3.960 0.004 0.000 0.286 33 G C -1.287 173.061 174.900 -0.919 0.000 1.364 33 G CA -0.775 43.575 45.100 -1.250 0.000 0.938 33 G HN 0.737 nan 8.290 nan 0.000 0.490 34 E N -1.898 117.992 120.200 -0.516 0.000 2.416 34 E HA 0.697 5.049 4.350 0.004 0.000 0.280 34 E C -0.438 176.143 176.600 -0.033 0.000 1.055 34 E CA -0.862 55.413 56.400 -0.210 0.000 0.825 34 E CB 1.751 31.422 29.700 -0.048 0.000 1.312 34 E HN 1.565 nan 8.360 nan 0.000 0.452 35 G N 0.397 109.209 108.800 0.020 0.000 2.321 35 G HA2 0.358 4.320 3.960 0.004 0.000 0.296 35 G HA3 0.358 4.320 3.960 0.004 0.000 0.296 35 G C -1.653 173.473 174.900 0.377 0.000 1.287 35 G CA -1.131 44.123 45.100 0.256 0.000 0.846 35 G HN 0.380 nan 8.290 nan 0.000 0.508 36 R N 0.968 121.645 120.500 0.295 0.000 2.310 36 R HA 0.344 4.687 4.340 0.004 0.000 0.316 36 R C -2.003 174.350 176.300 0.089 0.000 1.004 36 R CA -1.611 54.597 56.100 0.181 0.000 0.900 36 R CB 2.378 32.730 30.300 0.087 0.000 1.152 36 R HN 0.195 nan 8.270 nan 0.000 0.513 37 P HA -0.194 nan 4.420 nan 0.000 0.217 37 P C 0.250 177.345 177.300 -0.342 0.000 1.151 37 P CA 1.473 64.367 63.100 -0.343 0.000 0.849 37 P CB 0.134 31.445 31.700 -0.650 0.000 0.787 38 Y N -1.125 119.166 120.300 -0.015 0.000 2.511 38 Y HA 0.077 4.629 4.550 0.004 0.000 0.279 38 Y C 1.948 177.857 175.900 0.015 0.000 1.157 38 Y CA 0.519 58.623 58.100 0.007 0.000 1.300 38 Y CB -0.383 38.087 38.460 0.016 0.000 1.052 38 Y HN 0.067 nan 8.280 nan 0.000 0.529 39 E N -0.930 119.320 120.200 0.084 0.000 2.447 39 E HA 0.193 4.545 4.350 0.004 0.000 0.204 39 E C 1.239 177.858 176.600 0.031 0.000 0.977 39 E CA 0.437 56.868 56.400 0.052 0.000 0.950 39 E CB 0.538 30.247 29.700 0.016 0.000 0.975 39 E HN 0.381 nan 8.360 nan 0.000 0.496 40 G N 2.549 111.331 108.800 -0.029 0.000 2.171 40 G HA2 -0.227 3.735 3.960 0.004 0.000 0.238 40 G HA3 -0.227 3.735 3.960 0.004 0.000 0.238 40 G C -0.410 174.544 174.900 0.091 0.000 1.039 40 G CA 0.626 45.746 45.100 0.034 0.000 0.759 40 G HN 0.509 nan 8.290 nan 0.000 0.501 41 H N -2.052 117.100 119.070 0.137 0.000 2.974 41 H HA 0.718 5.276 4.556 0.004 0.000 0.366 41 H C -0.606 174.768 175.328 0.076 0.000 1.155 41 H CA -0.762 55.318 56.048 0.054 0.000 1.186 41 H CB 0.766 30.630 29.762 0.170 0.000 1.799 41 H HN 0.541 nan 8.280 nan 0.000 0.541 42 N N 0.035 118.759 118.700 0.039 0.000 2.591 42 N HA 0.611 5.353 4.740 0.004 0.000 0.263 42 N C -1.492 174.060 175.510 0.069 0.000 1.308 42 N CA -0.900 52.144 53.050 -0.010 0.000 0.837 42 N CB 2.772 41.008 38.487 -0.420 0.000 1.548 42 N HN 0.874 nan 8.380 nan 0.000 0.493 43 T N -2.149 112.480 114.554 0.126 0.000 2.916 43 T HA 0.769 5.121 4.350 0.004 0.000 0.292 43 T C -1.079 173.643 174.700 0.037 0.000 1.064 43 T CA -0.854 61.340 62.100 0.155 0.000 1.011 43 T CB 1.718 70.699 68.868 0.188 0.000 1.152 43 T HN 0.623 nan 8.240 nan 0.000 0.510 44 V N 0.375 120.327 119.914 0.063 0.000 2.924 44 V HA 0.687 4.809 4.120 0.004 0.000 0.300 44 V C -1.652 174.440 176.094 -0.002 0.000 1.227 44 V CA -0.858 61.431 62.300 -0.018 0.000 0.954 44 V CB 2.155 34.088 31.823 0.182 0.000 1.055 44 V HN 1.159 nan 8.190 nan 0.000 0.429 45 K N 6.399 126.758 120.400 -0.069 0.000 2.307 45 K HA 0.690 5.013 4.320 0.004 0.000 0.263 45 K C -1.645 174.902 176.600 -0.088 0.000 0.973 45 K CA -0.687 55.560 56.287 -0.067 0.000 0.846 45 K CB 1.262 33.722 32.500 -0.068 0.000 1.100 45 K HN 0.546 nan 8.250 nan 0.000 0.438 46 L N 3.307 124.464 121.223 -0.110 0.000 2.330 46 L HA 0.555 4.898 4.340 0.004 0.000 0.271 46 L C -0.459 176.360 176.870 -0.086 0.000 1.013 46 L CA -0.702 54.068 54.840 -0.117 0.000 0.816 46 L CB 1.484 43.459 42.059 -0.140 0.000 1.287 46 L HN 0.686 nan 8.230 nan 0.000 0.435 47 K N 1.092 121.485 120.400 -0.013 0.000 2.507 47 K HA 0.496 4.819 4.320 0.004 0.000 0.251 47 K C -1.171 175.488 176.600 0.098 0.000 0.943 47 K CA -0.687 55.607 56.287 0.012 0.000 0.794 47 K CB 2.833 35.338 32.500 0.009 0.000 1.188 47 K HN 0.211 nan 8.250 nan 0.000 0.428 48 V N 3.441 123.426 119.914 0.118 0.000 2.405 48 V HA -0.009 4.113 4.120 0.004 0.000 0.264 48 V C 1.380 177.560 176.094 0.143 0.000 1.048 48 V CA 0.179 62.594 62.300 0.192 0.000 0.966 48 V CB 0.466 32.406 31.823 0.195 0.000 1.015 48 V HN 0.996 nan 8.190 nan 0.000 0.477 49 T N 1.592 116.239 114.554 0.155 0.000 3.035 49 T HA 0.115 4.467 4.350 0.004 0.000 0.259 49 T C 0.600 175.371 174.700 0.117 0.000 1.078 49 T CA 0.351 62.520 62.100 0.116 0.000 1.132 49 T CB 0.401 69.330 68.868 0.103 0.000 0.900 49 T HN 0.482 nan 8.240 nan 0.000 0.480 50 K N -0.389 120.104 120.400 0.156 0.000 2.523 50 K HA 0.484 4.806 4.320 0.004 0.000 0.257 50 K C 0.175 176.903 176.600 0.213 0.000 0.932 50 K CA -0.119 56.255 56.287 0.144 0.000 0.812 50 K CB 1.484 34.048 32.500 0.108 0.000 1.326 50 K HN 0.214 nan 8.250 nan 0.000 0.433 51 G N 1.435 110.347 108.800 0.188 0.000 2.141 51 G HA2 -0.202 3.760 3.960 0.004 0.000 0.242 51 G HA3 -0.202 3.760 3.960 0.004 0.000 0.242 51 G C 0.223 175.333 174.900 0.351 0.000 0.982 51 G CA -0.064 45.200 45.100 0.273 0.000 0.662 51 G HN 0.853 nan 8.290 nan 0.000 0.527 52 G N 0.556 109.481 108.800 0.208 0.000 2.420 52 G HA2 0.681 4.643 3.960 0.004 0.000 0.284 52 G HA3 0.681 4.643 3.960 0.004 0.000 0.284 52 G C -1.123 173.835 174.900 0.096 0.000 1.177 52 G CA -0.382 44.797 45.100 0.132 0.000 0.841 52 G HN 0.344 nan 8.290 nan 0.000 0.527 53 P HA 0.273 nan 4.420 nan 0.000 0.278 53 P C -0.232 177.007 177.300 -0.103 0.000 1.238 53 P CA -0.483 62.609 63.100 -0.014 0.000 0.794 53 P CB 1.454 33.140 31.700 -0.023 0.000 0.955 54 L N 4.525 125.609 121.223 -0.232 0.000 2.410 54 L HA 0.143 4.485 4.340 0.004 0.000 0.273 54 L C -0.993 175.534 176.870 -0.571 0.000 1.144 54 L CA -1.337 53.163 54.840 -0.566 0.000 0.863 54 L CB 0.331 41.796 42.059 -0.990 0.000 1.140 54 L HN 0.314 nan 8.230 nan 0.000 0.463 55 P HA 0.019 nan 4.420 nan 0.000 0.255 55 P C -0.547 176.650 177.300 -0.172 0.000 1.301 55 P CA 0.338 63.270 63.100 -0.280 0.000 0.817 55 P CB -0.142 31.428 31.700 -0.217 0.000 1.259 56 F N -2.017 117.765 119.950 -0.279 0.000 2.640 56 F HA 0.812 5.342 4.527 0.005 0.000 0.324 56 F C -0.509 175.113 175.800 -0.297 0.000 1.077 56 F CA -2.269 55.555 58.000 -0.294 0.000 0.965 56 F CB 0.406 39.202 39.000 -0.341 0.000 1.351 56 F HN -0.219 nan 8.300 nan 0.000 0.487 57 A N 2.554 125.302 122.820 -0.120 0.000 2.524 57 A HA 0.022 4.344 4.320 0.004 0.000 0.250 57 A C 0.772 178.266 177.584 -0.151 0.000 1.078 57 A CA -0.235 51.684 52.037 -0.198 0.000 0.761 57 A CB -0.422 18.488 19.000 -0.150 0.000 1.012 57 A HN 1.064 nan 8.150 nan 0.000 0.500 58 W N 2.867 123.907 121.300 -0.434 0.000 2.342 58 W HA -0.181 4.482 4.660 0.005 0.000 0.297 58 W C 0.496 177.025 176.519 0.017 0.000 1.213 58 W CA 2.057 59.243 57.345 -0.265 0.000 1.251 58 W CB -0.155 29.098 29.460 -0.345 0.000 1.136 58 W HN 0.853 nan 8.180 nan 0.000 0.526 59 D N 1.230 121.645 120.400 0.025 0.000 2.220 59 D HA -0.265 4.377 4.640 0.004 0.000 0.198 59 D C 1.952 178.449 176.300 0.327 0.000 1.001 59 D CA 2.397 56.464 54.000 0.111 0.000 0.875 59 D CB -0.726 39.967 40.800 -0.178 0.000 0.921 59 D HN 0.523 nan 8.370 nan 0.000 0.454 60 I N -2.351 118.366 120.570 0.245 0.000 2.676 60 I HA -0.119 4.053 4.170 0.004 0.000 0.259 60 I C 1.917 178.238 176.117 0.339 0.000 1.194 60 I CA 0.905 62.507 61.300 0.504 0.000 1.473 60 I CB -0.250 38.010 38.000 0.433 0.000 1.096 60 I HN -0.090 nan 8.210 nan 0.000 0.443 61 L N 1.079 122.241 121.223 -0.102 0.000 2.354 61 L HA 0.042 4.384 4.340 0.004 0.000 0.212 61 L C 2.872 179.567 176.870 -0.292 0.000 1.091 61 L CA 0.843 55.420 54.840 -0.438 0.000 0.828 61 L CB -0.549 41.039 42.059 -0.785 0.000 0.973 61 L HN 0.376 nan 8.230 nan 0.000 0.461 62 S N 0.949 116.649 115.700 0.000 0.000 2.380 62 S HA -0.116 4.356 4.470 0.004 0.000 0.229 62 S C -0.791 173.979 174.600 0.284 0.000 1.043 62 S CA 1.080 59.507 58.200 0.379 0.000 1.038 62 S CB -1.848 61.711 63.200 0.598 0.000 0.872 62 S HN 0.253 nan 8.310 nan 0.000 0.456 63 P HA 0.211 nan 4.420 nan 0.000 0.255 63 P C 0.497 177.803 177.300 0.010 0.000 1.301 63 P CA 0.294 63.410 63.100 0.028 0.000 0.817 63 P CB 0.171 31.842 31.700 -0.049 0.000 1.259 64 Q N -1.546 118.202 119.800 -0.087 0.000 2.282 64 Q HA 0.224 4.567 4.340 0.004 0.000 0.206 64 Q C 0.430 176.386 176.000 -0.074 0.000 0.878 64 Q CA 0.231 56.024 55.803 -0.016 0.000 0.944 64 Q CB 0.031 28.717 28.738 -0.088 0.000 1.100 64 Q HN 0.328 nan 8.270 nan 0.000 0.509 70 K N 0.828 121.193 120.400 -0.058 0.000 2.555 70 K HA 0.175 4.497 4.320 0.004 0.000 0.193 70 K C 1.514 178.043 176.600 -0.119 0.000 1.032 70 K CA 0.449 56.670 56.287 -0.110 0.000 1.004 70 K CB -0.133 32.202 32.500 -0.275 0.000 0.804 70 K HN 0.523 nan 8.250 nan 0.000 0.496 71 V N 0.159 120.034 119.914 -0.065 0.000 3.217 71 V HA -0.134 3.988 4.120 0.004 0.000 0.264 71 V C 0.854 176.733 176.094 -0.359 0.000 1.135 71 V CA 0.984 63.135 62.300 -0.249 0.000 1.142 71 V CB -0.396 31.190 31.823 -0.395 0.000 0.754 71 V HN 0.208 nan 8.190 nan 0.000 0.484 72 Y N -0.454 119.732 120.300 -0.190 0.000 2.490 72 Y HA 0.265 4.817 4.550 0.004 0.000 0.281 72 Y C 1.020 176.848 175.900 -0.119 0.000 1.174 72 Y CA -0.101 57.912 58.100 -0.145 0.000 1.295 72 Y CB -0.037 38.371 38.460 -0.087 0.000 1.062 72 Y HN 0.029 nan 8.280 nan 0.000 0.522 73 V N 1.951 121.867 119.914 0.003 0.000 2.508 73 V HA -0.025 4.097 4.120 0.004 0.000 0.281 73 V C 0.418 176.536 176.094 0.039 0.000 1.041 73 V CA -0.940 61.358 62.300 -0.004 0.000 1.016 73 V CB 0.880 32.687 31.823 -0.026 0.000 0.984 73 V HN 0.114 nan 8.190 nan 0.000 0.478 74 K N 4.217 124.611 120.400 -0.010 0.000 2.349 74 K HA 0.208 4.530 4.320 0.004 0.000 0.289 74 K C -0.692 175.884 176.600 -0.040 0.000 1.064 74 K CA -0.240 56.060 56.287 0.021 0.000 0.947 74 K CB 0.096 32.617 32.500 0.035 0.000 1.007 74 K HN 0.769 nan 8.250 nan 0.000 0.478 75 H N 3.943 122.996 119.070 -0.028 0.000 2.469 75 H HA 0.337 4.895 4.556 0.004 0.000 0.342 75 H C -1.970 173.338 175.328 -0.035 0.000 1.115 75 H CA -1.460 54.554 56.048 -0.056 0.000 1.204 75 H CB 1.314 31.012 29.762 -0.107 0.000 1.492 75 H HN 0.589 nan 8.280 nan 0.000 0.499 76 P HA 0.116 nan 4.420 nan 0.000 0.276 76 P C 0.252 177.571 177.300 0.032 0.000 1.252 76 P CA -0.422 62.696 63.100 0.029 0.000 0.802 76 P CB 1.111 32.809 31.700 -0.004 0.000 1.035 77 A N 1.506 124.350 122.820 0.040 0.000 2.024 77 A HA -0.195 4.127 4.320 0.004 0.000 0.220 77 A C 1.465 179.062 177.584 0.022 0.000 1.164 77 A CA 1.993 54.050 52.037 0.034 0.000 0.643 77 A CB -1.128 17.894 19.000 0.037 0.000 0.806 77 A HN 0.690 nan 8.150 nan 0.000 0.451 78 D N -0.923 119.495 120.400 0.030 0.000 2.340 78 D HA 0.099 4.742 4.640 0.004 0.000 0.220 78 D C 0.312 176.609 176.300 -0.005 0.000 1.039 78 D CA 0.075 54.103 54.000 0.047 0.000 0.866 78 D CB -0.252 40.626 40.800 0.131 0.000 0.913 78 D HN 0.443 nan 8.370 nan 0.000 0.523 79 I N 1.307 121.824 120.570 -0.089 0.000 2.390 79 I HA 0.251 4.423 4.170 0.004 0.000 0.283 79 I C -2.448 173.556 176.117 -0.189 0.000 1.016 79 I CA -2.368 58.804 61.300 -0.213 0.000 1.151 79 I CB 1.863 39.607 38.000 -0.427 0.000 1.293 79 I HN -0.418 nan 8.210 nan 0.000 0.458 80 P HA -0.084 nan 4.420 nan 0.000 0.260 80 P C -0.444 176.682 177.300 -0.291 0.000 1.185 80 P CA 0.149 63.152 63.100 -0.162 0.000 0.763 80 P CB 0.367 32.008 31.700 -0.098 0.000 0.776 81 D N 3.043 123.242 120.400 -0.335 0.000 2.558 81 D HA -0.014 4.628 4.640 0.004 0.000 0.221 81 D C 0.973 177.081 176.300 -0.320 0.000 1.143 81 D CA -0.360 53.287 54.000 -0.588 0.000 1.010 81 D CB -0.347 40.155 40.800 -0.496 0.000 1.068 81 D HN 0.320 nan 8.370 nan 0.000 0.511 82 Y N 3.179 123.245 120.300 -0.390 0.000 2.096 82 Y HA -0.316 4.236 4.550 0.004 0.000 0.278 82 Y C 1.761 177.475 175.900 -0.310 0.000 1.192 82 Y CA 1.985 59.915 58.100 -0.283 0.000 1.143 82 Y CB 0.220 38.530 38.460 -0.250 0.000 0.963 82 Y HN 0.197 nan 8.280 nan 0.000 0.505 83 K N -0.285 119.863 120.400 -0.420 0.000 2.148 83 K HA -0.126 4.196 4.320 0.004 0.000 0.204 83 K C 2.119 178.603 176.600 -0.193 0.000 1.050 83 K CA 1.472 57.387 56.287 -0.619 0.000 0.942 83 K CB -0.094 31.872 32.500 -0.890 0.000 0.724 83 K HN 0.292 nan 8.250 nan 0.000 0.446 84 K N 0.659 120.973 120.400 -0.144 0.000 2.116 84 K HA 0.013 4.335 4.320 0.004 0.000 0.203 84 K C 1.948 178.611 176.600 0.105 0.000 1.052 84 K CA 0.711 57.017 56.287 0.031 0.000 0.952 84 K CB 0.053 32.482 32.500 -0.119 0.000 0.729 84 K HN 0.059 nan 8.250 nan 0.000 0.446 85 L N 1.277 122.473 121.223 -0.045 0.000 2.275 85 L HA -0.137 4.205 4.340 0.004 0.000 0.215 85 L C 2.390 179.209 176.870 -0.084 0.000 1.119 85 L CA 0.978 55.790 54.840 -0.048 0.000 0.790 85 L CB -0.418 41.589 42.059 -0.086 0.000 0.919 85 L HN 0.231 nan 8.230 nan 0.000 0.443 86 S N -0.745 114.841 115.700 -0.190 0.000 2.481 86 S HA -0.043 4.429 4.470 0.004 0.000 0.231 86 S C 0.682 175.107 174.600 -0.292 0.000 0.996 86 S CA 0.006 58.020 58.200 -0.309 0.000 0.942 86 S CB -0.461 62.458 63.200 -0.470 0.000 0.768 86 S HN 0.120 nan 8.310 nan 0.000 0.520 87 F N 2.863 122.830 119.950 0.028 0.000 2.380 87 F HA 0.362 4.891 4.527 0.004 0.000 0.325 87 F C -0.719 175.107 175.800 0.043 0.000 1.136 87 F CA -2.066 55.984 58.000 0.083 0.000 1.171 87 F CB 0.490 39.585 39.000 0.159 0.000 1.230 87 F HN -0.064 nan 8.300 nan 0.000 0.554 88 P HA -0.150 nan 4.420 nan 0.000 0.222 88 P C 0.703 178.109 177.300 0.177 0.000 1.147 88 P CA 1.396 64.656 63.100 0.266 0.000 0.790 88 P CB 0.241 32.027 31.700 0.144 0.000 0.780 89 E N 0.233 120.437 120.200 0.007 0.000 2.031 89 E HA 0.112 4.464 4.350 0.004 0.000 0.193 89 E C 1.436 177.907 176.600 -0.216 0.000 0.994 89 E CA 1.581 57.937 56.400 -0.074 0.000 0.800 89 E CB -0.791 28.856 29.700 -0.088 0.000 0.752 89 E HN 0.387 nan 8.360 nan 0.000 0.447 90 G N -0.777 107.676 108.800 -0.578 0.000 2.526 90 G HA2 -0.005 3.957 3.960 0.004 0.000 0.250 90 G HA3 -0.005 3.957 3.960 0.004 0.000 0.250 90 G C -0.729 173.921 174.900 -0.417 0.000 1.289 90 G CA -0.535 43.969 45.100 -0.994 0.000 0.947 90 G HN 0.392 nan 8.290 nan 0.000 0.517 91 F N -1.639 118.054 119.950 -0.428 0.000 2.664 91 F HA 0.920 5.449 4.527 0.003 0.000 0.317 91 F C -0.539 175.241 175.800 -0.034 0.000 1.108 91 F CA -1.410 56.477 58.000 -0.189 0.000 0.957 91 F CB 1.624 40.534 39.000 -0.151 0.000 1.365 91 F HN 0.569 nan 8.300 nan 0.000 0.475 92 K N 2.049 122.501 120.400 0.086 0.000 2.316 92 K HA 0.391 4.713 4.320 0.004 0.000 0.251 92 K C -1.684 175.057 176.600 0.234 0.000 0.934 92 K CA -0.748 55.517 56.287 -0.037 0.000 0.802 92 K CB 2.287 34.763 32.500 -0.041 0.000 1.171 92 K HN 0.816 nan 8.250 nan 0.000 0.426 93 W N 2.087 123.387 121.300 0.001 0.000 2.819 93 W HA 0.557 5.218 4.660 0.002 0.000 0.337 93 W C -1.020 175.438 176.519 -0.102 0.000 1.077 93 W CA -0.648 56.712 57.345 0.025 0.000 1.226 93 W CB 0.980 30.545 29.460 0.175 0.000 1.419 93 W HN 0.500 nan 8.180 nan 0.000 0.502 94 E N 2.124 122.424 120.200 0.166 0.000 2.312 94 E HA 0.618 4.971 4.350 0.004 0.000 0.267 94 E C -1.247 175.405 176.600 0.087 0.000 0.894 94 E CA -1.175 55.240 56.400 0.024 0.000 0.773 94 E CB 3.641 33.302 29.700 -0.064 0.000 1.241 94 E HN 0.445 nan 8.360 nan 0.000 0.432 95 R N 1.012 121.526 120.500 0.024 0.000 2.643 95 R HA 0.496 4.838 4.340 0.004 0.000 0.269 95 R C -2.003 174.209 176.300 -0.146 0.000 1.037 95 R CA -0.530 55.544 56.100 -0.044 0.000 0.894 95 R CB 1.762 32.099 30.300 0.061 0.000 1.238 95 R HN 0.310 nan 8.270 nan 0.000 0.459 96 V N 4.234 124.034 119.914 -0.190 0.000 2.540 96 V HA 0.515 4.637 4.120 0.004 0.000 0.302 96 V C -0.343 175.580 176.094 -0.285 0.000 1.035 96 V CA -0.654 61.526 62.300 -0.199 0.000 0.873 96 V CB 1.792 33.531 31.823 -0.140 0.000 0.992 96 V HN 0.740 nan 8.190 nan 0.000 0.428 97 M N 4.789 124.212 119.600 -0.294 0.000 2.085 97 M HA 0.477 4.959 4.480 0.004 0.000 0.309 97 M C -0.693 175.494 176.300 -0.188 0.000 0.947 97 M CA -0.296 54.765 55.300 -0.398 0.000 0.918 97 M CB 1.360 33.663 32.600 -0.495 0.000 1.504 97 M HN 0.529 nan 8.290 nan 0.000 0.420 98 N N 3.606 122.191 118.700 -0.191 0.000 2.485 98 N HA 0.376 5.118 4.740 0.004 0.000 0.243 98 N C -1.334 174.118 175.510 -0.096 0.000 0.987 98 N CA -0.044 52.971 53.050 -0.060 0.000 0.940 98 N CB 0.830 39.291 38.487 -0.043 0.000 1.122 98 N HN 0.370 nan 8.380 nan 0.000 0.509 99 F N 0.862 120.793 119.950 -0.032 0.000 2.384 99 F HA 0.128 4.657 4.527 0.003 0.000 0.338 99 F C 2.110 177.891 175.800 -0.031 0.000 1.103 99 F CA -0.839 57.133 58.000 -0.046 0.000 1.157 99 F CB 0.990 40.037 39.000 0.078 0.000 1.167 99 F HN 0.477 nan 8.300 nan 0.000 0.529 100 E N 0.068 120.324 120.200 0.094 0.000 2.267 100 E HA -0.228 4.124 4.350 0.004 0.000 0.197 100 E C 0.564 177.270 176.600 0.178 0.000 0.998 100 E CA 1.599 58.067 56.400 0.113 0.000 0.830 100 E CB -0.379 29.373 29.700 0.086 0.000 0.751 100 E HN 0.683 nan 8.360 nan 0.000 0.491 101 D N -0.647 119.925 120.400 0.287 0.000 2.342 101 D HA 0.131 4.773 4.640 0.004 0.000 0.221 101 D C 1.267 177.647 176.300 0.134 0.000 1.101 101 D CA 0.397 54.538 54.000 0.235 0.000 0.837 101 D CB 0.618 41.605 40.800 0.311 0.000 0.938 101 D HN 0.353 nan 8.370 nan 0.000 0.508 102 G N -0.693 108.165 108.800 0.097 0.000 2.259 102 G HA2 -0.155 3.807 3.960 0.004 0.000 0.217 102 G HA3 -0.155 3.807 3.960 0.004 0.000 0.217 102 G C 0.720 175.549 174.900 -0.117 0.000 1.001 102 G CA -0.163 44.937 45.100 0.000 0.000 0.627 102 G HN 0.748 nan 8.290 nan 0.000 0.501 103 G N -0.085 108.591 108.800 -0.207 0.000 2.380 103 G HA2 0.558 4.520 3.960 0.004 0.000 0.242 103 G HA3 0.558 4.520 3.960 0.004 0.000 0.242 103 G C -0.214 174.445 174.900 -0.402 0.000 1.298 103 G CA 0.755 45.358 45.100 -0.828 0.000 0.878 103 G HN 1.146 nan 8.290 nan 0.000 0.542 104 V N 2.386 121.997 119.914 -0.505 0.000 2.709 104 V HA 0.562 4.684 4.120 0.004 0.000 0.308 104 V C -0.334 175.651 176.094 -0.181 0.000 1.062 104 V CA -0.710 61.494 62.300 -0.160 0.000 0.901 104 V CB 2.053 33.792 31.823 -0.141 0.000 1.003 104 V HN 0.594 nan 8.190 nan 0.000 0.425 105 V N 2.792 122.667 119.914 -0.066 0.000 2.709 105 V HA 0.742 4.864 4.120 0.004 0.000 0.308 105 V C -0.118 175.805 176.094 -0.286 0.000 1.062 105 V CA -0.447 61.714 62.300 -0.230 0.000 0.901 105 V CB 2.566 34.226 31.823 -0.271 0.000 1.003 105 V HN 1.050 nan 8.190 nan 0.000 0.425 106 T N 1.314 115.665 114.554 -0.339 0.000 2.841 106 T HA 0.860 5.213 4.350 0.004 0.000 0.283 106 T C -0.882 173.628 174.700 -0.316 0.000 1.000 106 T CA -0.703 61.236 62.100 -0.268 0.000 0.977 106 T CB 1.703 70.459 68.868 -0.188 0.000 0.979 106 T HN 0.389 nan 8.240 nan 0.000 0.446 107 V N 1.804 121.575 119.914 -0.239 0.000 2.735 107 V HA 0.842 4.964 4.120 0.004 0.000 0.310 107 V C 0.072 176.013 176.094 -0.255 0.000 1.061 107 V CA -0.783 61.389 62.300 -0.213 0.000 0.913 107 V CB 1.974 33.750 31.823 -0.077 0.000 1.005 107 V HN 1.142 nan 8.190 nan 0.000 0.428 108 T N 3.225 117.580 114.554 -0.332 0.000 2.916 108 T HA 0.543 4.895 4.350 0.004 0.000 0.298 108 T C -1.289 173.084 174.700 -0.546 0.000 1.031 108 T CA -0.341 61.530 62.100 -0.382 0.000 0.993 108 T CB 1.635 70.363 68.868 -0.233 0.000 1.045 108 T HN 0.784 nan 8.240 nan 0.000 0.454 109 Q N 2.858 122.213 119.800 -0.741 0.000 2.416 109 Q HA 0.420 4.762 4.340 0.004 0.000 0.281 109 Q C -2.047 173.618 176.000 -0.558 0.000 1.067 109 Q CA -0.581 54.737 55.803 -0.807 0.000 0.809 109 Q CB 2.585 30.346 28.738 -1.628 0.000 1.418 109 Q HN 0.826 nan 8.270 nan 0.000 0.411 110 D N 0.064 120.246 120.400 -0.364 0.000 2.502 110 D HA 0.474 5.116 4.640 0.004 0.000 0.249 110 D C -1.518 174.685 176.300 -0.162 0.000 1.092 110 D CA -0.105 53.751 54.000 -0.239 0.000 0.839 110 D CB 1.554 42.276 40.800 -0.129 0.000 1.264 110 D HN 0.286 nan 8.370 nan 0.000 0.511 111 S N 1.673 117.233 115.700 -0.233 0.000 2.552 111 S HA 0.692 5.164 4.470 0.004 0.000 0.314 111 S C -0.907 173.743 174.600 0.083 0.000 1.099 111 S CA -0.766 57.412 58.200 -0.036 0.000 1.070 111 S CB 1.245 64.151 63.200 -0.490 0.000 0.998 111 S HN 0.540 nan 8.310 nan 0.000 0.474 112 S N 2.342 118.228 115.700 0.309 0.000 2.697 112 S HA 0.826 5.299 4.470 0.004 0.000 0.289 112 S C -1.446 173.468 174.600 0.524 0.000 1.149 112 S CA -0.909 57.491 58.200 0.334 0.000 0.850 112 S CB 1.240 64.533 63.200 0.155 0.000 1.151 112 S HN 0.442 nan 8.310 nan 0.000 0.491 113 L N 1.300 122.779 121.223 0.427 0.000 2.343 113 L HA 0.614 4.956 4.340 0.004 0.000 0.278 113 L C -0.776 176.165 176.870 0.118 0.000 0.996 113 L CA -0.091 54.909 54.840 0.267 0.000 0.831 113 L CB 1.424 43.663 42.059 0.300 0.000 1.232 113 L HN 0.936 nan 8.230 nan 0.000 0.413 114 Q N 4.127 123.957 119.800 0.049 0.000 2.290 114 Q HA 0.319 4.662 4.340 0.004 0.000 0.269 114 Q C -1.052 174.941 176.000 -0.011 0.000 1.016 114 Q CA -0.440 55.379 55.803 0.027 0.000 0.754 114 Q CB 1.217 29.979 28.738 0.041 0.000 1.247 114 Q HN 0.754 nan 8.270 nan 0.000 0.451 115 D N 3.414 123.805 120.400 -0.014 0.000 2.708 115 D HA -0.207 4.435 4.640 0.004 0.000 0.236 115 D C 0.567 176.834 176.300 -0.055 0.000 1.146 115 D CA 1.543 55.529 54.000 -0.024 0.000 0.662 115 D CB -1.218 39.575 40.800 -0.011 0.000 1.059 115 D HN 1.131 nan 8.370 nan 0.000 0.428 116 G N -0.953 107.791 108.800 -0.093 0.000 2.153 116 G HA2 -0.328 3.634 3.960 0.004 0.000 0.252 116 G HA3 -0.328 3.634 3.960 0.004 0.000 0.252 116 G C 0.346 175.102 174.900 -0.241 0.000 0.994 116 G CA 0.482 45.488 45.100 -0.156 0.000 0.698 116 G HN 0.879 nan 8.290 nan 0.000 0.521 117 C N -0.127 119.038 119.300 -0.225 0.000 2.547 117 C HA 0.776 5.239 4.460 0.004 0.000 0.313 117 C C 0.390 175.262 174.990 -0.197 0.000 1.191 117 C CA -1.570 57.318 59.018 -0.217 0.000 1.474 117 C CB 0.270 27.963 27.740 -0.080 0.000 2.081 117 C HN 0.324 nan 8.230 nan 0.000 0.476 118 F N 5.600 125.502 119.950 -0.080 0.000 2.443 118 F HA 0.525 5.054 4.527 0.004 0.000 0.353 118 F C 0.700 176.376 175.800 -0.207 0.000 1.101 118 F CA -0.352 57.553 58.000 -0.158 0.000 1.226 118 F CB 0.657 39.473 39.000 -0.306 0.000 1.140 118 F HN 0.258 nan 8.300 nan 0.000 0.557 119 I N 4.287 124.917 120.570 0.099 0.000 2.389 119 I HA 0.233 4.406 4.170 0.004 0.000 0.288 119 I C -0.969 175.254 176.117 0.177 0.000 0.999 119 I CA -1.070 60.273 61.300 0.071 0.000 1.129 119 I CB 1.106 39.171 38.000 0.109 0.000 1.288 119 I HN 0.380 nan 8.210 nan 0.000 0.444 120 Y N 4.745 125.151 120.300 0.176 0.000 2.341 120 Y HA 0.474 5.026 4.550 0.004 0.000 0.338 120 Y C 0.175 176.126 175.900 0.086 0.000 0.965 120 Y CA -1.524 56.638 58.100 0.104 0.000 1.108 120 Y CB 1.559 40.106 38.460 0.144 0.000 1.180 120 Y HN 0.339 nan 8.280 nan 0.000 0.458 121 K N 3.344 123.837 120.400 0.155 0.000 2.425 121 K HA 0.664 4.986 4.320 0.004 0.000 0.259 121 K C -1.327 175.248 176.600 -0.043 0.000 0.978 121 K CA -0.620 55.706 56.287 0.065 0.000 0.883 121 K CB 1.864 34.378 32.500 0.022 0.000 1.110 121 K HN 0.352 nan 8.250 nan 0.000 0.436 122 V N 2.479 122.389 119.914 -0.008 0.000 2.555 122 V HA 0.443 4.565 4.120 0.004 0.000 0.302 122 V C -0.379 175.681 176.094 -0.056 0.000 1.038 122 V CA -1.012 61.228 62.300 -0.099 0.000 0.887 122 V CB 1.703 33.501 31.823 -0.042 0.000 0.991 122 V HN 0.629 nan 8.190 nan 0.000 0.434 123 K N 3.439 123.779 120.400 -0.101 0.000 2.426 123 K HA 0.624 4.947 4.320 0.004 0.000 0.254 123 K C -1.663 174.941 176.600 0.007 0.000 0.936 123 K CA -0.404 55.850 56.287 -0.055 0.000 0.801 123 K CB 2.496 34.944 32.500 -0.088 0.000 1.139 123 K HN 0.644 nan 8.250 nan 0.000 0.424 124 F N 4.253 124.118 119.950 -0.142 0.000 2.539 124 F HA 0.532 5.062 4.527 0.004 0.000 0.318 124 F C -1.185 174.561 175.800 -0.089 0.000 1.135 124 F CA -0.791 57.152 58.000 -0.095 0.000 0.915 124 F CB 1.006 39.988 39.000 -0.030 0.000 1.176 124 F HN 0.351 nan 8.300 nan 0.000 0.440 125 I N 5.378 125.838 120.570 -0.184 0.000 2.439 125 I HA 0.436 4.608 4.170 0.004 0.000 0.285 125 I C -0.160 175.829 176.117 -0.214 0.000 1.021 125 I CA -0.703 60.536 61.300 -0.102 0.000 1.091 125 I CB 1.846 39.786 38.000 -0.101 0.000 1.242 125 I HN 0.748 nan 8.210 nan 0.000 0.439 126 G N 6.111 114.915 108.800 0.007 0.000 2.417 126 G HA2 0.663 4.625 3.960 0.004 0.000 0.320 126 G HA3 0.663 4.625 3.960 0.004 0.000 0.320 126 G C -0.699 174.260 174.900 0.099 0.000 1.204 126 G CA -0.444 44.726 45.100 0.116 0.000 0.923 126 G HN 0.466 nan 8.290 nan 0.000 0.466 127 V N 0.418 120.250 119.914 -0.138 0.000 3.102 127 V HA 0.746 4.868 4.120 0.004 0.000 0.312 127 V C 0.485 176.320 176.094 -0.432 0.000 1.135 127 V CA -1.147 61.045 62.300 -0.179 0.000 1.022 127 V CB 1.793 33.536 31.823 -0.135 0.000 1.056 127 V HN 0.769 nan 8.190 nan 0.000 0.436 128 N N -0.164 118.391 118.700 -0.240 0.000 2.747 128 N HA -0.204 4.538 4.740 0.004 0.000 0.249 128 N C -0.838 174.502 175.510 -0.283 0.000 1.107 128 N CA 0.978 53.889 53.050 -0.231 0.000 0.707 128 N CB -1.509 36.846 38.487 -0.219 0.000 1.054 128 N HN 0.753 nan 8.380 nan 0.000 0.555 129 F N 0.650 120.551 119.950 -0.081 0.000 2.420 129 F HA 0.364 4.894 4.527 0.006 0.000 0.352 129 F C -1.327 174.439 175.800 -0.056 0.000 1.108 129 F CA -1.779 56.164 58.000 -0.095 0.000 1.162 129 F CB 0.783 39.690 39.000 -0.155 0.000 1.118 129 F HN -0.059 nan 8.300 nan 0.000 0.510 130 P HA -0.006 nan 4.420 nan 0.000 0.268 130 P C 0.555 177.888 177.300 0.055 0.000 1.204 130 P CA 0.116 63.258 63.100 0.071 0.000 0.768 130 P CB 0.932 32.665 31.700 0.055 0.000 0.842 131 S N 1.735 117.457 115.700 0.037 0.000 2.400 131 S HA -0.203 4.270 4.470 0.004 0.000 0.232 131 S C 1.170 175.769 174.600 -0.001 0.000 1.025 131 S CA 1.620 59.833 58.200 0.022 0.000 0.993 131 S CB -0.757 62.455 63.200 0.021 0.000 0.808 131 S HN 0.576 nan 8.310 nan 0.000 0.478 132 D N 1.152 121.550 120.400 -0.004 0.000 2.340 132 D HA 0.262 4.904 4.640 0.004 0.000 0.217 132 D C 0.889 177.164 176.300 -0.043 0.000 1.081 132 D CA 0.130 54.117 54.000 -0.021 0.000 0.842 132 D CB -0.614 40.178 40.800 -0.012 0.000 0.934 132 D HN 0.451 nan 8.370 nan 0.000 0.511 133 G N 1.148 109.920 108.800 -0.047 0.000 2.616 133 G HA2 0.294 4.256 3.960 0.004 0.000 0.268 133 G HA3 0.294 4.256 3.960 0.004 0.000 0.268 133 G C -1.642 173.142 174.900 -0.194 0.000 1.213 133 G CA -1.129 43.911 45.100 -0.101 0.000 0.926 133 G HN -0.122 nan 8.290 nan 0.000 0.523 134 P HA -0.096 nan 4.420 nan 0.000 0.216 134 P C 1.941 179.037 177.300 -0.340 0.000 1.150 134 P CA 0.589 63.431 63.100 -0.431 0.000 0.837 134 P CB 0.150 31.332 31.700 -0.862 0.000 0.786 135 V N -1.169 118.536 119.914 -0.347 0.000 2.302 135 V HA -0.179 3.943 4.120 0.004 0.000 0.243 135 V C 2.224 178.189 176.094 -0.215 0.000 1.036 135 V CA 1.628 63.741 62.300 -0.313 0.000 1.020 135 V CB -1.026 30.426 31.823 -0.619 0.000 0.657 135 V HN 0.069 nan 8.190 nan 0.000 0.453 136 M N -0.460 119.036 119.600 -0.173 0.000 2.394 136 M HA -0.018 4.464 4.480 0.004 0.000 0.264 136 M C 1.716 177.966 176.300 -0.082 0.000 1.073 136 M CA 1.198 56.446 55.300 -0.086 0.000 1.111 136 M CB -0.879 31.697 32.600 -0.040 0.000 1.401 136 M HN 0.332 nan 8.290 nan 0.000 0.448 137 Q N 0.449 120.184 119.800 -0.107 0.000 2.247 137 Q HA 0.150 4.493 4.340 0.004 0.000 0.204 137 Q C -0.166 175.765 176.000 -0.115 0.000 0.872 137 Q CA -0.008 55.736 55.803 -0.097 0.000 0.951 137 Q CB 0.328 29.015 28.738 -0.086 0.000 1.099 137 Q HN 0.455 nan 8.270 nan 0.000 0.501 138 K N 0.787 121.100 120.400 -0.145 0.000 3.257 138 K HA -0.209 4.113 4.320 0.004 0.000 0.270 138 K C 0.132 176.645 176.600 -0.145 0.000 0.984 138 K CA 0.509 56.694 56.287 -0.169 0.000 0.739 138 K CB -1.041 31.349 32.500 -0.184 0.000 1.351 138 K HN 0.177 nan 8.250 nan 0.000 0.463 139 K N 0.326 120.637 120.400 -0.149 0.000 2.387 139 K HA -0.003 4.319 4.320 0.004 0.000 0.198 139 K C 0.799 177.328 176.600 -0.120 0.000 1.022 139 K CA 0.538 56.751 56.287 -0.125 0.000 1.128 139 K CB 0.523 32.945 32.500 -0.131 0.000 0.853 139 K HN 0.486 nan 8.250 nan 0.000 0.523 140 T N -0.656 113.817 114.554 -0.135 0.000 2.928 140 T HA 0.488 4.841 4.350 0.004 0.000 0.284 140 T C 0.219 174.860 174.700 -0.098 0.000 1.008 140 T CA -0.957 61.071 62.100 -0.120 0.000 1.057 140 T CB 1.042 69.823 68.868 -0.144 0.000 1.018 140 T HN 0.161 nan 8.240 nan 0.000 0.493 141 M N 0.547 120.103 119.600 -0.073 0.000 3.269 141 M HA 0.608 5.091 4.480 0.004 0.000 0.340 141 M C 0.192 176.495 176.300 0.006 0.000 1.662 141 M CA -0.616 54.673 55.300 -0.020 0.000 0.547 141 M CB 0.328 32.931 32.600 0.004 0.000 1.449 141 M HN 1.295 nan 8.290 nan 0.000 0.459 142 G N 0.311 109.095 108.800 -0.027 0.000 2.730 142 G HA2 -0.158 3.804 3.960 0.004 0.000 0.686 142 G HA3 -0.158 3.804 3.960 0.004 0.000 0.686 142 G C -1.390 173.495 174.900 -0.024 0.000 1.343 142 G CA -0.966 44.151 45.100 0.029 0.000 0.826 142 G HN 0.692 nan 8.290 nan 0.000 0.582 143 W N 0.721 122.106 121.300 0.143 0.000 2.375 143 W HA 0.600 5.261 4.660 0.003 0.000 0.336 143 W C 0.906 177.480 176.519 0.091 0.000 1.160 143 W CA -0.589 56.822 57.345 0.110 0.000 1.266 143 W CB 0.786 30.287 29.460 0.069 0.000 1.195 143 W HN 0.535 nan 8.180 nan 0.000 0.599 144 E N 0.986 121.397 120.200 0.351 0.000 2.345 144 E HA 0.395 4.747 4.350 0.004 0.000 0.259 144 E C -0.056 176.638 176.600 0.156 0.000 1.117 144 E CA -0.358 56.170 56.400 0.214 0.000 0.913 144 E CB 0.934 30.728 29.700 0.158 0.000 1.057 144 E HN 0.480 nan 8.360 nan 0.000 0.432 145 A N 1.409 124.283 122.820 0.091 0.000 2.462 145 A HA 0.284 4.607 4.320 0.004 0.000 0.243 145 A C 0.356 177.928 177.584 -0.020 0.000 1.076 145 A CA 0.090 52.147 52.037 0.033 0.000 0.773 145 A CB 0.108 19.125 19.000 0.029 0.000 1.010 145 A HN 0.559 nan 8.150 nan 0.000 0.493 146 S N 0.470 116.123 115.700 -0.080 0.000 2.709 146 S HA 0.857 5.330 4.470 0.004 0.000 0.302 146 S C -0.518 174.008 174.600 -0.123 0.000 1.127 146 S CA -0.513 57.612 58.200 -0.125 0.000 0.905 146 S CB 1.871 64.931 63.200 -0.233 0.000 1.151 146 S HN 0.765 nan 8.310 nan 0.000 0.510 147 T N 1.227 115.712 114.554 -0.116 0.000 2.965 147 T HA 0.420 4.772 4.350 0.004 0.000 0.306 147 T C -1.092 173.573 174.700 -0.058 0.000 0.991 147 T CA -0.471 61.581 62.100 -0.079 0.000 1.001 147 T CB 1.234 70.058 68.868 -0.074 0.000 0.984 147 T HN 0.736 nan 8.240 nan 0.000 0.446 148 E N 2.473 122.617 120.200 -0.093 0.000 2.266 148 E HA 0.353 4.705 4.350 0.004 0.000 0.277 148 E C -0.234 176.265 176.600 -0.167 0.000 1.018 148 E CA -0.897 55.415 56.400 -0.147 0.000 0.840 148 E CB 0.775 30.349 29.700 -0.210 0.000 1.082 148 E HN 0.260 nan 8.360 nan 0.000 0.395 149 R N 5.083 125.437 120.500 -0.244 0.000 2.265 149 R HA 0.295 4.637 4.340 0.004 0.000 0.328 149 R C -1.510 174.488 176.300 -0.503 0.000 0.969 149 R CA -0.556 55.223 56.100 -0.536 0.000 0.832 149 R CB -0.047 30.065 30.300 -0.314 0.000 1.139 149 R HN 0.453 nan 8.270 nan 0.000 0.457 150 L N 5.749 126.524 121.223 -0.746 0.000 2.322 150 L HA 0.645 4.987 4.340 0.004 0.000 0.269 150 L C -0.693 175.944 176.870 -0.388 0.000 1.012 150 L CA -0.846 53.656 54.840 -0.564 0.000 0.815 150 L CB 1.380 43.001 42.059 -0.729 0.000 1.295 150 L HN 0.613 nan 8.230 nan 0.000 0.438 151 Y N -0.511 119.625 120.300 -0.273 0.000 2.662 151 Y HA 0.697 5.249 4.550 0.003 0.000 0.334 151 Y C -3.152 172.709 175.900 -0.064 0.000 1.185 151 Y CA -2.319 55.714 58.100 -0.112 0.000 1.074 151 Y CB 1.018 39.450 38.460 -0.047 0.000 1.330 151 Y HN 0.324 nan 8.280 nan 0.000 0.458 152 P HA 0.512 nan 4.420 nan 0.000 0.288 152 P C -1.256 176.058 177.300 0.024 0.000 1.267 152 P CA -0.281 62.762 63.100 -0.096 0.000 0.815 152 P CB 2.140 33.810 31.700 -0.051 0.000 0.989 153 R N 2.125 122.593 120.500 -0.053 0.000 2.536 153 R HA 0.298 4.640 4.340 0.004 0.000 0.269 153 R C -0.932 175.362 176.300 -0.010 0.000 1.113 153 R CA -0.137 55.988 56.100 0.042 0.000 0.948 153 R CB 0.058 30.453 30.300 0.158 0.000 1.237 153 R HN 0.463 nan 8.270 nan 0.000 0.441 154 D N 3.214 123.621 120.400 0.012 0.000 2.772 154 D HA -0.143 4.499 4.640 0.004 0.000 0.233 154 D C 0.742 177.040 176.300 -0.004 0.000 1.143 154 D CA 2.718 56.721 54.000 0.005 0.000 0.700 154 D CB -0.999 39.804 40.800 0.005 0.000 1.076 154 D HN 1.202 nan 8.370 nan 0.000 0.430 155 G N -2.135 106.659 108.800 -0.010 0.000 2.168 155 G HA2 -0.169 3.794 3.960 0.004 0.000 0.263 155 G HA3 -0.169 3.794 3.960 0.004 0.000 0.263 155 G C 0.559 175.449 174.900 -0.018 0.000 0.977 155 G CA 1.204 46.301 45.100 -0.005 0.000 0.659 155 G HN 1.529 nan 8.290 nan 0.000 0.533 156 V N -3.375 116.495 119.914 -0.072 0.000 3.156 156 V HA 0.921 5.043 4.120 0.004 0.000 0.311 156 V C -0.071 175.845 176.094 -0.296 0.000 1.208 156 V CA -1.453 60.775 62.300 -0.121 0.000 1.063 156 V CB 2.018 33.842 31.823 0.000 0.000 1.098 156 V HN 0.797 nan 8.190 nan 0.000 0.452 157 L N 1.693 122.696 121.223 -0.366 0.000 2.282 157 L HA 0.673 5.015 4.340 0.004 0.000 0.288 157 L C -0.162 176.601 176.870 -0.177 0.000 1.033 157 L CA 0.062 54.696 54.840 -0.344 0.000 0.807 157 L CB 0.817 42.625 42.059 -0.419 0.000 1.209 157 L HN 0.839 nan 8.230 nan 0.000 0.423 158 K N 3.295 123.434 120.400 -0.436 0.000 2.340 158 K HA 0.899 5.222 4.320 0.004 0.000 0.244 158 K C -0.788 175.497 176.600 -0.526 0.000 0.973 158 K CA -1.009 54.969 56.287 -0.515 0.000 0.828 158 K CB 2.202 34.286 32.500 -0.694 0.000 1.226 158 K HN 0.791 nan 8.250 nan 0.000 0.437 159 G N 1.350 109.976 108.800 -0.289 0.000 2.766 159 G HA2 0.452 4.414 3.960 0.004 0.000 0.297 159 G HA3 0.452 4.414 3.960 0.004 0.000 0.297 159 G C -1.623 173.214 174.900 -0.105 0.000 1.431 159 G CA -0.474 44.523 45.100 -0.171 0.000 1.042 159 G HN 0.404 nan 8.290 nan 0.000 0.542 160 E N 0.100 120.251 120.200 -0.082 0.000 2.238 160 E HA 0.725 5.077 4.350 0.004 0.000 0.267 160 E C -0.417 176.087 176.600 -0.160 0.000 0.887 160 E CA -0.550 55.790 56.400 -0.101 0.000 0.769 160 E CB 2.714 32.359 29.700 -0.091 0.000 1.187 160 E HN 0.531 nan 8.360 nan 0.000 0.416 161 I N 0.587 121.043 120.570 -0.189 0.000 2.686 161 I HA 0.365 4.538 4.170 0.004 0.000 0.295 161 I C -0.761 175.189 176.117 -0.278 0.000 1.114 161 I CA -0.890 60.266 61.300 -0.240 0.000 1.038 161 I CB 2.015 39.816 38.000 -0.331 0.000 1.238 161 I HN 0.472 nan 8.210 nan 0.000 0.420 162 H N 4.678 123.687 119.070 -0.102 0.000 2.746 162 H HA 0.365 4.923 4.556 0.003 0.000 0.269 162 H C -0.648 174.612 175.328 -0.114 0.000 1.248 162 H CA -0.384 55.617 56.048 -0.078 0.000 1.258 162 H CB 0.770 30.501 29.762 -0.051 0.000 1.441 162 H HN 0.362 nan 8.280 nan 0.000 0.508 163 K N 1.584 121.962 120.400 -0.037 0.000 2.132 163 K HA 0.825 5.147 4.320 0.004 0.000 0.241 163 K C -0.744 175.948 176.600 0.153 0.000 1.000 163 K CA -0.966 55.296 56.287 -0.041 0.000 0.911 163 K CB 1.708 33.977 32.500 -0.386 0.000 1.093 163 K HN 0.497 nan 8.250 nan 0.000 0.460 164 A N 1.617 124.614 122.820 0.295 0.000 2.517 164 A HA 0.452 4.774 4.320 0.004 0.000 0.297 164 A C -1.491 176.268 177.584 0.290 0.000 1.050 164 A CA -0.724 51.469 52.037 0.260 0.000 0.694 164 A CB 0.810 19.883 19.000 0.123 0.000 1.277 164 A HN 0.571 nan 8.150 nan 0.000 0.400 165 L N 2.341 123.628 121.223 0.106 0.000 2.275 165 L HA 0.384 4.726 4.340 0.004 0.000 0.288 165 L C 0.264 177.185 176.870 0.084 0.000 1.046 165 L CA -0.506 54.277 54.840 -0.096 0.000 0.805 165 L CB 1.588 43.537 42.059 -0.183 0.000 1.193 165 L HN 0.714 nan 8.230 nan 0.000 0.426 166 K N 4.044 124.462 120.400 0.030 0.000 2.298 166 K HA 0.386 4.708 4.320 0.004 0.000 0.280 166 K C -0.717 175.839 176.600 -0.073 0.000 1.032 166 K CA -0.264 55.994 56.287 -0.049 0.000 0.958 166 K CB 0.862 33.349 32.500 -0.021 0.000 0.978 166 K HN 0.427 nan 8.250 nan 0.000 0.472 167 L N 3.389 124.546 121.223 -0.111 0.000 2.357 167 L HA 0.191 4.534 4.340 0.004 0.000 0.273 167 L C 1.456 178.280 176.870 -0.075 0.000 1.080 167 L CA -0.368 54.424 54.840 -0.080 0.000 0.803 167 L CB 1.100 43.120 42.059 -0.066 0.000 1.174 167 L HN 0.606 nan 8.230 nan 0.000 0.443 168 K N 0.541 120.905 120.400 -0.061 0.000 2.103 168 K HA -0.136 4.187 4.320 0.004 0.000 0.207 168 K C 0.219 176.796 176.600 -0.038 0.000 1.048 168 K CA 1.271 57.532 56.287 -0.043 0.000 0.930 168 K CB 0.098 32.574 32.500 -0.040 0.000 0.716 168 K HN 0.576 nan 8.250 nan 0.000 0.444 169 D N -0.053 120.321 120.400 -0.043 0.000 2.427 169 D HA 0.153 4.795 4.640 0.004 0.000 0.224 169 D C 0.191 176.468 176.300 -0.038 0.000 1.157 169 D CA 0.301 54.281 54.000 -0.034 0.000 0.828 169 D CB 0.482 41.265 40.800 -0.029 0.000 0.974 169 D HN 0.311 nan 8.370 nan 0.000 0.498 170 G N -0.298 108.467 108.800 -0.058 0.000 2.712 170 G HA2 0.367 4.329 3.960 0.004 0.000 0.686 170 G HA3 0.367 4.329 3.960 0.004 0.000 0.686 170 G C 0.294 175.134 174.900 -0.100 0.000 1.321 170 G CA -0.447 44.607 45.100 -0.076 0.000 0.813 170 G HN 0.776 nan 8.290 nan 0.000 0.599 171 G N 0.074 108.777 108.800 -0.163 0.000 2.728 171 G HA2 0.383 4.345 3.960 0.004 0.000 0.294 171 G HA3 0.383 4.345 3.960 0.004 0.000 0.294 171 G C -0.517 174.163 174.900 -0.366 0.000 1.342 171 G CA 0.634 45.645 45.100 -0.149 0.000 0.866 171 G HN 2.102 nan 8.290 nan 0.000 0.534 172 H N -1.692 117.426 119.070 0.080 0.000 2.797 172 H HA 0.647 5.204 4.556 0.003 0.000 0.372 172 H C -1.045 174.395 175.328 0.187 0.000 1.168 172 H CA -0.449 55.664 56.048 0.109 0.000 1.163 172 H CB 1.923 31.735 29.762 0.084 0.000 1.778 172 H HN 0.729 nan 8.280 nan 0.000 0.551 173 Y N 2.481 122.882 120.300 0.168 0.000 2.376 173 Y HA 0.375 4.926 4.550 0.000 0.000 0.326 173 Y C -1.522 174.490 175.900 0.187 0.000 0.970 173 Y CA -1.172 57.018 58.100 0.150 0.000 1.248 173 Y CB 0.305 38.831 38.460 0.109 0.000 1.117 173 Y HN 0.479 nan 8.280 nan 0.000 0.476 174 L N 6.849 128.027 121.223 -0.074 0.000 2.349 174 L HA 0.623 4.966 4.340 0.004 0.000 0.275 174 L C -0.673 176.060 176.870 -0.228 0.000 1.115 174 L CA -0.869 53.918 54.840 -0.089 0.000 0.820 174 L CB 0.744 42.801 42.059 -0.002 0.000 1.135 174 L HN 0.351 nan 8.230 nan 0.000 0.445 175 V N 1.875 121.726 119.914 -0.106 0.000 2.686 175 V HA 0.330 4.452 4.120 0.004 0.000 0.306 175 V C -0.421 175.685 176.094 0.021 0.000 1.065 175 V CA -0.711 61.473 62.300 -0.193 0.000 0.894 175 V CB 1.927 33.633 31.823 -0.196 0.000 1.004 175 V HN 0.764 nan 8.190 nan 0.000 0.424 176 E N 3.186 123.377 120.200 -0.015 0.000 2.134 176 E HA 0.521 4.873 4.350 0.004 0.000 0.278 176 E C -1.744 174.907 176.600 0.085 0.000 0.959 176 E CA -0.553 55.869 56.400 0.037 0.000 0.783 176 E CB 1.024 30.723 29.700 -0.003 0.000 1.095 176 E HN 0.489 nan 8.360 nan 0.000 0.399 177 F N 3.218 123.027 119.950 -0.235 0.000 2.421 177 F HA 0.393 4.922 4.527 0.003 0.000 0.337 177 F C 0.269 175.945 175.800 -0.207 0.000 1.105 177 F CA -0.703 57.161 58.000 -0.226 0.000 1.049 177 F CB 1.433 40.280 39.000 -0.255 0.000 1.139 177 F HN 0.239 nan 8.300 nan 0.000 0.479 178 K N 2.664 123.028 120.400 -0.060 0.000 2.604 178 K HA 0.503 4.826 4.320 0.004 0.000 0.247 178 K C -1.057 175.460 176.600 -0.139 0.000 0.956 178 K CA -0.459 55.774 56.287 -0.089 0.000 0.896 178 K CB 1.886 34.334 32.500 -0.087 0.000 1.131 178 K HN 0.514 nan 8.250 nan 0.000 0.440 179 S N 2.468 118.054 115.700 -0.191 0.000 2.537 179 S HA 0.611 5.083 4.470 0.004 0.000 0.301 179 S C -0.507 173.802 174.600 -0.485 0.000 1.092 179 S CA -0.758 57.229 58.200 -0.355 0.000 1.048 179 S CB 1.041 63.940 63.200 -0.502 0.000 1.053 179 S HN 0.360 nan 8.310 nan 0.000 0.501 180 I N 2.223 122.493 120.570 -0.500 0.000 2.499 180 I HA 0.387 4.559 4.170 0.004 0.000 0.288 180 I C -1.494 174.409 176.117 -0.357 0.000 1.048 180 I CA -0.447 60.633 61.300 -0.368 0.000 1.062 180 I CB 1.129 39.038 38.000 -0.152 0.000 1.238 180 I HN 0.539 nan 8.210 nan 0.000 0.426 181 Y N 6.032 126.387 120.300 0.091 0.000 2.328 181 Y HA 0.728 5.281 4.550 0.005 0.000 0.337 181 Y C -0.274 175.810 175.900 0.307 0.000 0.966 181 Y CA -0.825 57.423 58.100 0.247 0.000 1.136 181 Y CB 1.536 40.079 38.460 0.137 0.000 1.170 181 Y HN 0.382 nan 8.280 nan 0.000 0.470 182 M N 3.462 123.334 119.600 0.454 0.000 2.085 182 M HA 0.612 5.094 4.480 0.004 0.000 0.309 182 M C -0.310 176.139 176.300 0.249 0.000 0.947 182 M CA -0.585 54.914 55.300 0.333 0.000 0.918 182 M CB 1.694 34.398 32.600 0.173 0.000 1.504 182 M HN 0.741 nan 8.290 nan 0.000 0.420 183 A N 2.800 125.691 122.820 0.118 0.000 2.425 183 A HA 0.305 4.627 4.320 0.004 0.000 0.249 183 A C 0.646 178.199 177.584 -0.051 0.000 1.084 183 A CA -0.297 51.648 52.037 -0.153 0.000 0.781 183 A CB 0.400 19.079 19.000 -0.536 0.000 1.019 183 A HN 0.954 nan 8.150 nan 0.000 0.490 184 K N 0.252 120.600 120.400 -0.086 0.000 2.486 184 K HA -0.016 4.306 4.320 0.004 0.000 0.194 184 K C 0.156 176.723 176.600 -0.055 0.000 1.033 184 K CA 1.070 57.320 56.287 -0.061 0.000 1.004 184 K CB -0.126 32.326 32.500 -0.079 0.000 0.798 184 K HN 0.754 nan 8.250 nan 0.000 0.495 185 K N 0.013 120.370 120.400 -0.072 0.000 2.502 185 K HA 0.384 4.706 4.320 0.004 0.000 0.257 185 K C -3.180 173.397 176.600 -0.038 0.000 0.938 185 K CA -2.224 54.034 56.287 -0.048 0.000 0.819 185 K CB 1.533 34.001 32.500 -0.053 0.000 1.333 185 K HN -0.366 nan 8.250 nan 0.000 0.434 186 P HA 0.052 nan 4.420 nan 0.000 0.264 186 P C -1.159 176.150 177.300 0.015 0.000 1.229 186 P CA -0.304 62.809 63.100 0.023 0.000 0.780 186 P CB 0.722 32.435 31.700 0.022 0.000 0.808 187 V N 3.382 123.321 119.914 0.041 0.000 3.040 187 V HA 0.279 4.401 4.120 0.004 0.000 0.312 187 V C -0.370 175.805 176.094 0.135 0.000 1.115 187 V CA -0.964 61.353 62.300 0.028 0.000 0.998 187 V CB 2.551 34.314 31.823 -0.099 0.000 1.042 187 V HN 0.276 nan 8.190 nan 0.000 0.433 188 Q N 2.533 122.388 119.800 0.091 0.000 2.262 188 Q HA 0.183 4.526 4.340 0.004 0.000 0.298 188 Q C -1.043 175.042 176.000 0.141 0.000 1.083 188 Q CA 1.015 56.871 55.803 0.087 0.000 0.962 188 Q CB 0.180 28.938 28.738 0.033 0.000 1.104 188 Q HN 0.561 nan 8.270 nan 0.000 0.376 189 L N 7.824 129.079 121.223 0.052 0.000 2.325 189 L HA 0.566 4.908 4.340 0.004 0.000 0.279 189 L C -1.753 175.071 176.870 -0.075 0.000 1.054 189 L CA -1.983 52.808 54.840 -0.081 0.000 0.804 189 L CB 1.333 43.301 42.059 -0.151 0.000 1.200 189 L HN 0.734 nan 8.230 nan 0.000 0.436 190 P HA 0.267 nan 4.420 nan 0.000 0.293 190 P C -0.371 176.925 177.300 -0.005 0.000 1.304 190 P CA -0.354 62.687 63.100 -0.098 0.000 0.767 190 P CB 1.087 32.646 31.700 -0.234 0.000 1.247 191 G N -1.425 107.408 108.800 0.055 0.000 2.782 191 G HA2 0.236 4.198 3.960 0.004 0.000 0.201 191 G HA3 0.236 4.198 3.960 0.004 0.000 0.201 191 G C -1.137 173.929 174.900 0.276 0.000 1.374 191 G CA -0.507 44.685 45.100 0.154 0.000 1.039 191 G HN 0.449 nan 8.290 nan 0.000 0.576 192 Y N 1.099 121.493 120.300 0.158 0.000 2.465 192 Y HA 0.456 5.008 4.550 0.003 0.000 0.331 192 Y C 0.006 176.037 175.900 0.217 0.000 1.102 192 Y CA 0.183 58.366 58.100 0.139 0.000 1.358 192 Y CB 0.024 38.529 38.460 0.076 0.000 1.213 192 Y HN 0.529 nan 8.280 nan 0.000 0.525 193 Y N 2.762 122.888 120.300 -0.289 0.000 2.788 193 Y HA 0.633 5.185 4.550 0.005 0.000 0.335 193 Y C -2.403 173.175 175.900 -0.536 0.000 1.287 193 Y CA -1.927 56.047 58.100 -0.210 0.000 1.068 193 Y CB 1.081 39.492 38.460 -0.082 0.000 1.340 193 Y HN 0.369 nan 8.280 nan 0.000 0.449 194 Y N 0.340 120.477 120.300 -0.271 0.000 2.536 194 Y HA 0.712 5.264 4.550 0.003 0.000 0.347 194 Y C -0.975 174.705 175.900 -0.366 0.000 1.000 194 Y CA -1.336 56.544 58.100 -0.366 0.000 1.051 194 Y CB 2.514 40.880 38.460 -0.157 0.000 1.259 194 Y HN 0.542 nan 8.280 nan 0.000 0.468 195 V N 2.892 122.683 119.914 -0.206 0.000 2.443 195 V HA 0.303 4.426 4.120 0.004 0.000 0.293 195 V C -1.064 174.954 176.094 -0.127 0.000 1.021 195 V CA -0.902 61.283 62.300 -0.191 0.000 0.848 195 V CB 1.539 33.199 31.823 -0.272 0.000 0.998 195 V HN 0.685 nan 8.190 nan 0.000 0.424 196 D N 2.839 123.179 120.400 -0.099 0.000 2.210 196 D HA 0.695 5.337 4.640 0.004 0.000 0.249 196 D C -0.265 175.978 176.300 -0.096 0.000 1.078 196 D CA 0.166 54.113 54.000 -0.089 0.000 0.875 196 D CB 1.919 42.679 40.800 -0.067 0.000 1.175 196 D HN 0.536 nan 8.370 nan 0.000 0.440 197 S N 1.236 116.874 115.700 -0.102 0.000 2.556 197 S HA 0.566 5.039 4.470 0.004 0.000 0.271 197 S C -0.725 173.832 174.600 -0.072 0.000 1.135 197 S CA -0.951 57.187 58.200 -0.104 0.000 0.858 197 S CB 2.557 65.662 63.200 -0.159 0.000 1.114 197 S HN 0.357 nan 8.310 nan 0.000 0.468 198 K N 2.076 122.450 120.400 -0.043 0.000 2.687 198 K HA 0.455 4.777 4.320 0.004 0.000 0.249 198 K C -1.967 174.655 176.600 0.037 0.000 0.994 198 K CA -0.384 55.915 56.287 0.021 0.000 0.913 198 K CB 1.034 33.575 32.500 0.067 0.000 1.202 198 K HN 0.655 nan 8.250 nan 0.000 0.460 199 L N 4.195 125.463 121.223 0.074 0.000 2.282 199 L HA 0.497 4.839 4.340 0.004 0.000 0.288 199 L C -1.209 175.810 176.870 0.248 0.000 1.033 199 L CA -0.330 54.589 54.840 0.132 0.000 0.807 199 L CB 0.964 43.093 42.059 0.115 0.000 1.209 199 L HN 0.645 nan 8.230 nan 0.000 0.423 200 D N 5.783 126.349 120.400 0.278 0.000 2.481 200 D HA 0.377 5.020 4.640 0.004 0.000 0.244 200 D C -0.479 176.004 176.300 0.305 0.000 1.057 200 D CA -0.308 53.868 54.000 0.294 0.000 0.848 200 D CB 2.804 43.780 40.800 0.293 0.000 1.388 200 D HN 0.252 nan 8.370 nan 0.000 0.475 201 I N 2.352 123.094 120.570 0.288 0.000 2.291 201 I HA 0.034 4.206 4.170 0.004 0.000 0.292 201 I C 1.873 178.113 176.117 0.204 0.000 1.064 201 I CA -0.080 61.385 61.300 0.274 0.000 1.269 201 I CB 0.444 38.627 38.000 0.305 0.000 1.418 201 I HN 0.400 nan 8.210 nan 0.000 0.485 202 T N 1.402 116.053 114.554 0.162 0.000 2.978 202 T HA 0.038 4.390 4.350 0.004 0.000 0.262 202 T C 0.882 175.596 174.700 0.022 0.000 1.063 202 T CA 0.216 62.370 62.100 0.089 0.000 1.140 202 T CB 0.355 69.269 68.868 0.076 0.000 0.886 202 T HN 0.460 nan 8.240 nan 0.000 0.470 203 S N 0.448 116.150 115.700 0.004 0.000 2.547 203 S HA 0.586 5.058 4.470 0.004 0.000 0.270 203 S C -1.931 172.589 174.600 -0.134 0.000 1.150 203 S CA -0.894 57.236 58.200 -0.116 0.000 0.850 203 S CB 1.385 64.511 63.200 -0.123 0.000 1.118 203 S HN 0.923 nan 8.310 nan 0.000 0.461 204 H N 0.189 119.089 119.070 -0.283 0.000 3.060 204 H HA 0.601 5.160 4.556 0.005 0.000 0.330 204 H C -0.838 174.236 175.328 -0.423 0.000 1.305 204 H CA -1.084 54.691 56.048 -0.455 0.000 1.209 204 H CB 0.122 29.406 29.762 -0.795 0.000 1.913 204 H HN 0.546 nan 8.280 nan 0.000 0.534 205 N N 0.381 118.905 118.700 -0.293 0.000 2.413 205 N HA 0.082 4.824 4.740 0.004 0.000 0.266 205 N C 0.811 176.213 175.510 -0.180 0.000 1.238 205 N CA -0.421 52.492 53.050 -0.229 0.000 0.972 205 N CB 0.693 39.083 38.487 -0.161 0.000 1.210 205 N HN 0.948 nan 8.380 nan 0.000 0.547 206 E N -1.119 119.011 120.200 -0.116 0.000 2.118 206 E HA -0.233 4.120 4.350 0.004 0.000 0.195 206 E C 0.060 176.664 176.600 0.006 0.000 0.992 206 E CA 1.750 58.122 56.400 -0.048 0.000 0.804 206 E CB -0.025 29.655 29.700 -0.033 0.000 0.741 206 E HN 0.754 nan 8.360 nan 0.000 0.458 207 D N -1.857 118.541 120.400 -0.002 0.000 2.363 207 D HA -0.096 4.546 4.640 0.004 0.000 0.214 207 D C -0.409 175.970 176.300 0.133 0.000 1.093 207 D CA -0.351 53.686 54.000 0.062 0.000 0.837 207 D CB -0.353 40.456 40.800 0.014 0.000 0.948 207 D HN 0.255 nan 8.370 nan 0.000 0.507 208 Y N 0.102 120.326 120.300 -0.127 0.000 3.929 208 Y HA -0.291 4.263 4.550 0.006 0.000 0.225 208 Y C 1.576 177.315 175.900 -0.268 0.000 1.200 208 Y CA 0.897 58.847 58.100 -0.250 0.000 1.791 208 Y CB -2.646 35.656 38.460 -0.264 0.000 1.561 208 Y HN 0.289 nan 8.280 nan 0.000 0.657 209 T N -3.213 111.291 114.554 -0.083 0.000 3.067 209 T HA 0.309 4.661 4.350 0.004 0.000 0.257 209 T C 0.529 175.158 174.700 -0.119 0.000 1.105 209 T CA 0.659 62.724 62.100 -0.059 0.000 1.104 209 T CB 0.619 69.477 68.868 -0.017 0.000 0.925 209 T HN 0.316 nan 8.240 nan 0.000 0.498 210 I N 1.714 122.167 120.570 -0.195 0.000 2.468 210 I HA 0.526 4.698 4.170 0.004 0.000 0.285 210 I C -1.333 174.598 176.117 -0.310 0.000 1.039 210 I CA -1.128 60.050 61.300 -0.204 0.000 1.074 210 I CB 2.501 40.417 38.000 -0.139 0.000 1.228 210 I HN -0.103 nan 8.210 nan 0.000 0.436 211 V N 5.382 125.072 119.914 -0.374 0.000 2.760 211 V HA 0.427 4.549 4.120 0.004 0.000 0.309 211 V C -0.519 175.458 176.094 -0.194 0.000 1.077 211 V CA -0.709 61.344 62.300 -0.412 0.000 0.910 211 V CB 2.422 33.669 31.823 -0.961 0.000 1.008 211 V HN 0.634 nan 8.190 nan 0.000 0.424 212 E N 3.045 123.189 120.200 -0.094 0.000 2.171 212 E HA 0.610 4.962 4.350 0.004 0.000 0.271 212 E C -1.174 175.487 176.600 0.102 0.000 0.916 212 E CA -0.610 55.791 56.400 0.002 0.000 0.774 212 E CB 2.347 32.042 29.700 -0.010 0.000 1.128 212 E HN 0.654 nan 8.360 nan 0.000 0.403 213 Q N 1.713 121.615 119.800 0.170 0.000 2.413 213 Q HA 0.475 4.817 4.340 0.004 0.000 0.276 213 Q C -1.498 174.671 176.000 0.282 0.000 1.099 213 Q CA -1.025 54.933 55.803 0.260 0.000 0.814 213 Q CB 2.608 31.551 28.738 0.342 0.000 1.379 213 Q HN 0.517 nan 8.270 nan 0.000 0.436 214 Y N 0.286 120.682 120.300 0.161 0.000 2.477 214 Y HA 0.460 5.012 4.550 0.004 0.000 0.347 214 Y C -1.448 174.538 175.900 0.144 0.000 0.981 214 Y CA -0.627 57.555 58.100 0.135 0.000 1.033 214 Y CB 2.001 40.522 38.460 0.102 0.000 1.245 214 Y HN 0.690 nan 8.280 nan 0.000 0.455 215 E N 5.960 125.736 120.200 -0.706 0.000 2.290 215 E HA 0.349 4.701 4.350 0.004 0.000 0.274 215 E C -1.740 174.453 176.600 -0.678 0.000 0.889 215 E CA -1.011 55.085 56.400 -0.507 0.000 0.760 215 E CB 1.635 31.224 29.700 -0.185 0.000 1.206 215 E HN 0.821 nan 8.360 nan 0.000 0.419 216 R N 2.718 122.979 120.500 -0.398 0.000 2.343 216 R HA 0.400 4.742 4.340 0.004 0.000 0.320 216 R C -1.479 174.778 176.300 -0.072 0.000 0.956 216 R CA -0.175 55.839 56.100 -0.143 0.000 0.836 216 R CB 1.805 32.133 30.300 0.047 0.000 1.151 216 R HN 0.449 nan 8.270 nan 0.000 0.450 217 T N 3.290 117.820 114.554 -0.040 0.000 3.011 217 T HA 0.336 4.688 4.350 0.004 0.000 0.303 217 T C -1.563 173.107 174.700 -0.049 0.000 0.997 217 T CA -0.573 61.491 62.100 -0.060 0.000 1.007 217 T CB 0.998 69.811 68.868 -0.091 0.000 1.017 217 T HN 0.723 nan 8.240 nan 0.000 0.443 218 E N 2.234 122.393 120.200 -0.068 0.000 2.293 218 E HA 0.600 4.953 4.350 0.004 0.000 0.270 218 E C -0.175 176.343 176.600 -0.137 0.000 0.879 218 E CA -1.269 55.079 56.400 -0.086 0.000 0.756 218 E CB 2.081 31.762 29.700 -0.031 0.000 1.208 218 E HN 0.710 nan 8.360 nan 0.000 0.428 219 G N 1.698 110.354 108.800 -0.239 0.000 2.425 219 G HA2 0.680 4.642 3.960 0.004 0.000 0.302 219 G HA3 0.680 4.642 3.960 0.004 0.000 0.302 219 G C -0.515 174.340 174.900 -0.076 0.000 1.159 219 G CA -0.382 44.596 45.100 -0.203 0.000 0.865 219 G HN 0.567 nan 8.290 nan 0.000 0.515 220 R N -0.201 120.342 120.500 0.072 0.000 2.741 220 R HA 0.337 4.679 4.340 0.004 0.000 0.276 220 R C -1.248 175.145 176.300 0.155 0.000 1.028 220 R CA -1.037 55.089 56.100 0.044 0.000 0.865 220 R CB 0.794 31.122 30.300 0.046 0.000 1.268 220 R HN 0.488 nan 8.270 nan 0.000 0.475 221 H N 0.263 119.464 119.070 0.218 0.000 2.534 221 H HA 0.160 4.718 4.556 0.004 0.000 0.364 221 H C -0.207 175.290 175.328 0.281 0.000 1.328 221 H CA -0.108 56.113 56.048 0.289 0.000 1.415 221 H CB 0.594 30.483 29.762 0.212 0.000 1.573 221 H HN 0.425 nan 8.280 nan 0.000 0.601 222 H N 1.691 120.997 119.070 0.393 0.000 2.790 222 H HA -0.086 4.473 4.556 0.003 0.000 0.358 222 H C 0.898 176.269 175.328 0.070 0.000 1.103 222 H CA -0.481 55.632 56.048 0.109 0.000 1.426 222 H CB 0.873 30.724 29.762 0.148 0.000 1.424 222 H HN 0.296 nan 8.280 nan 0.000 0.599 223 L N 4.516 125.550 121.223 -0.315 0.000 2.265 223 L HA -0.193 4.149 4.340 0.004 0.000 0.215 223 L C 1.822 178.894 176.870 0.337 0.000 1.117 223 L CA 1.122 55.936 54.840 -0.044 0.000 0.782 223 L CB -1.073 40.879 42.059 -0.179 0.000 0.914 223 L HN 0.577 nan 8.230 nan 0.000 0.441 224 F N -0.884 119.249 119.950 0.305 0.000 2.789 224 F HA 0.153 4.682 4.527 0.004 0.000 0.300 224 F C 1.449 177.336 175.800 0.146 0.000 1.132 224 F CA -0.611 57.526 58.000 0.229 0.000 1.404 224 F CB -0.740 38.409 39.000 0.248 0.000 1.114 224 F HN -0.080 nan 8.300 nan 0.000 0.584 225 L N 0.000 121.428 121.223 0.342 0.000 2.949 225 L HA 0.000 4.342 4.340 0.004 0.000 0.249 225 L CA 0.000 54.939 54.840 0.164 0.000 0.813 225 L CB 0.000 42.131 42.059 0.120 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502