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 2qlh_1_A DATA FIRST_RESID 6 DATA SEQUENCE EVIKEFMRFK EHMEGSVNGH EFEIEGEGEG RPYEGTQTAR LKVTKGGPLP DATA SEQUENCE FAWDILSPQL XXXSKAYVKH PADIPDYLKL SFPEGFKWER VMNFEDGGVV DATA SEQUENCE TVTQDSSLQD GEFIYKVKVR GTNFPSDGPV MQKKTMGWEA SSERMYPEDG DATA SEQUENCE ALKGEMKMRL RLKDGGHYDA EVKTTYMAKK PVQLPGAYKT DIKLDITSHN DATA SEQUENCE EDYTIVEQYE RAEGRHS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.634 176.600 0.057 0.000 1.382 6 E CA 0.000 56.435 56.400 0.058 0.000 0.976 6 E CB 0.000 29.743 29.700 0.071 0.000 0.812 7 V N 0.050 120.003 119.914 0.064 0.000 2.667 7 V HA 0.287 4.408 4.120 0.001 0.000 0.252 7 V C 1.043 177.134 176.094 -0.005 0.000 1.065 7 V CA 1.429 63.748 62.300 0.033 0.000 1.083 7 V CB -0.461 31.399 31.823 0.060 0.000 0.692 7 V HN 0.744 nan 8.190 nan 0.000 0.468 8 I N 2.896 123.500 120.570 0.057 0.000 2.291 8 I HA 0.347 4.518 4.170 0.001 0.000 0.290 8 I C 0.099 176.306 176.117 0.151 0.000 1.050 8 I CA -0.499 60.820 61.300 0.031 0.000 1.245 8 I CB 0.783 38.812 38.000 0.048 0.000 1.405 8 I HN 0.167 nan 8.210 nan 0.000 0.478 9 K N 5.769 126.217 120.400 0.079 0.000 2.102 9 K HA 0.221 4.541 4.320 0.001 0.000 0.244 9 K C 0.926 177.693 176.600 0.278 0.000 1.021 9 K CA -0.490 55.892 56.287 0.157 0.000 0.913 9 K CB 0.815 33.374 32.500 0.098 0.000 1.062 9 K HN 0.446 nan 8.250 nan 0.000 0.485 10 E N 0.250 120.624 120.200 0.290 0.000 2.265 10 E HA -0.132 4.218 4.350 0.001 0.000 0.196 10 E C -0.041 176.774 176.600 0.358 0.000 0.996 10 E CA 0.937 57.548 56.400 0.352 0.000 0.832 10 E CB -0.041 29.792 29.700 0.222 0.000 0.756 10 E HN 0.328 nan 8.360 nan 0.000 0.491 11 F N 0.874 120.913 119.950 0.148 0.000 2.518 11 F HA 0.397 4.925 4.527 0.001 0.000 0.323 11 F C -0.889 174.984 175.800 0.122 0.000 1.129 11 F CA -0.867 57.221 58.000 0.146 0.000 0.920 11 F CB 1.063 40.126 39.000 0.105 0.000 1.160 11 F HN -0.319 nan 8.300 nan 0.000 0.440 12 M N 6.131 125.420 119.600 -0.518 0.000 2.433 12 M HA 0.447 4.928 4.480 0.001 0.000 0.290 12 M C -0.737 175.374 176.300 -0.314 0.000 1.173 12 M CA -0.475 54.622 55.300 -0.338 0.000 0.905 12 M CB 2.885 35.411 32.600 -0.124 0.000 1.692 12 M HN 0.657 nan 8.290 nan 0.000 0.462 13 R N 1.311 121.657 120.500 -0.257 0.000 2.691 13 R HA 0.893 5.233 4.340 0.001 0.000 0.259 13 R C -1.112 175.225 176.300 0.062 0.000 1.048 13 R CA -0.440 55.555 56.100 -0.175 0.000 1.086 13 R CB 1.794 31.986 30.300 -0.179 0.000 1.166 13 R HN 0.614 nan 8.270 nan 0.000 0.526 14 F N -1.906 118.027 119.950 -0.028 0.000 2.645 14 F HA 0.610 5.138 4.527 0.001 0.000 0.310 14 F C -1.389 174.335 175.800 -0.126 0.000 1.102 14 F CA -1.278 56.656 58.000 -0.109 0.000 0.952 14 F CB 1.392 40.250 39.000 -0.237 0.000 1.326 14 F HN 0.017 nan 8.300 nan 0.000 0.456 15 K N 1.773 122.233 120.400 0.100 0.000 2.371 15 K HA 0.461 4.782 4.320 0.001 0.000 0.251 15 K C -1.440 175.273 176.600 0.188 0.000 0.934 15 K CA -0.584 55.764 56.287 0.102 0.000 0.798 15 K CB 2.885 35.418 32.500 0.054 0.000 1.204 15 K HN 0.989 nan 8.250 nan 0.000 0.427 16 E N 0.804 121.168 120.200 0.274 0.000 2.340 16 E HA 0.375 4.725 4.350 0.001 0.000 0.273 16 E C -1.398 175.385 176.600 0.305 0.000 0.891 16 E CA -0.900 55.698 56.400 0.330 0.000 0.757 16 E CB 2.125 32.105 29.700 0.466 0.000 1.231 16 E HN 0.597 nan 8.360 nan 0.000 0.439 17 H N 2.651 121.836 119.070 0.192 0.000 2.589 17 H HA 0.538 5.094 4.556 0.001 0.000 0.351 17 H C -1.347 174.061 175.328 0.134 0.000 1.074 17 H CA -0.807 55.330 56.048 0.149 0.000 1.203 17 H CB 1.693 31.515 29.762 0.101 0.000 1.558 17 H HN 0.654 nan 8.280 nan 0.000 0.522 18 M N 4.923 124.175 119.600 -0.580 0.000 2.395 18 M HA 0.398 4.879 4.480 0.001 0.000 0.307 18 M C -1.726 174.274 176.300 -0.500 0.000 1.091 18 M CA -0.418 54.670 55.300 -0.353 0.000 0.919 18 M CB 1.889 34.478 32.600 -0.018 0.000 1.662 18 M HN 0.857 nan 8.290 nan 0.000 0.440 19 E N 3.460 123.463 120.200 -0.329 0.000 2.393 19 E HA 0.952 5.303 4.350 0.001 0.000 0.273 19 E C -0.761 175.573 176.600 -0.443 0.000 0.918 19 E CA -0.992 55.210 56.400 -0.330 0.000 0.773 19 E CB 2.548 32.203 29.700 -0.075 0.000 1.275 19 E HN 0.965 nan 8.360 nan 0.000 0.451 20 G N 0.488 108.837 108.800 -0.753 0.000 2.367 20 G HA2 0.432 4.393 3.960 0.001 0.000 0.272 20 G HA3 0.432 4.393 3.960 0.001 0.000 0.272 20 G C -1.291 173.159 174.900 -0.750 0.000 1.271 20 G CA -0.250 44.482 45.100 -0.613 0.000 0.893 20 G HN 1.265 nan 8.290 nan 0.000 0.485 21 S N -1.999 113.533 115.700 -0.281 0.000 2.552 21 S HA 0.720 5.190 4.470 0.001 0.000 0.272 21 S C -1.646 173.051 174.600 0.161 0.000 1.150 21 S CA -0.576 57.655 58.200 0.051 0.000 0.849 21 S CB 1.868 65.070 63.200 0.004 0.000 1.113 21 S HN 1.583 nan 8.310 nan 0.000 0.458 22 V N 2.449 122.462 119.914 0.165 0.000 2.482 22 V HA 0.532 4.653 4.120 0.001 0.000 0.295 22 V C -0.455 175.641 176.094 0.003 0.000 1.026 22 V CA -0.719 61.510 62.300 -0.118 0.000 0.856 22 V CB 0.952 32.224 31.823 -0.917 0.000 1.001 22 V HN 1.066 nan 8.190 nan 0.000 0.424 23 N N 4.033 122.777 118.700 0.073 0.000 2.740 23 N HA -0.200 4.541 4.740 0.001 0.000 0.248 23 N C 1.153 176.735 175.510 0.119 0.000 1.062 23 N CA 1.871 54.983 53.050 0.102 0.000 0.704 23 N CB -1.028 37.526 38.487 0.111 0.000 0.968 23 N HN 1.513 nan 8.380 nan 0.000 0.547 24 G N -1.471 107.393 108.800 0.107 0.000 2.234 24 G HA2 -0.387 3.574 3.960 0.001 0.000 0.260 24 G HA3 -0.387 3.574 3.960 0.001 0.000 0.260 24 G C -0.055 174.929 174.900 0.140 0.000 0.987 24 G CA 0.654 45.814 45.100 0.100 0.000 0.625 24 G HN 0.856 nan 8.290 nan 0.000 0.532 25 H N 1.987 121.142 119.070 0.143 0.000 2.782 25 H HA 0.552 5.109 4.556 0.003 0.000 0.285 25 H C 0.396 175.905 175.328 0.302 0.000 1.093 25 H CA -0.391 55.789 56.048 0.220 0.000 1.410 25 H CB 0.441 30.380 29.762 0.295 0.000 1.439 25 H HN 0.285 nan 8.280 nan 0.000 0.469 26 E N 4.840 125.021 120.200 -0.033 0.000 2.349 26 E HA 0.205 4.556 4.350 0.001 0.000 0.265 26 E C -0.684 176.027 176.600 0.185 0.000 1.064 26 E CA -0.203 56.199 56.400 0.004 0.000 0.886 26 E CB 1.404 31.051 29.700 -0.088 0.000 1.036 26 E HN 0.548 nan 8.360 nan 0.000 0.413 27 F N -1.585 118.432 119.950 0.112 0.000 2.817 27 F HA 0.555 5.083 4.527 0.001 0.000 0.317 27 F C -1.063 174.800 175.800 0.107 0.000 1.168 27 F CA -1.023 57.066 58.000 0.149 0.000 0.911 27 F CB 1.331 40.490 39.000 0.266 0.000 1.337 27 F HN 0.201 nan 8.300 nan 0.000 0.464 28 E N 1.179 121.606 120.200 0.380 0.000 2.366 28 E HA 0.715 5.066 4.350 0.001 0.000 0.278 28 E C -1.656 175.122 176.600 0.297 0.000 0.923 28 E CA -0.780 55.756 56.400 0.226 0.000 0.761 28 E CB 3.446 33.261 29.700 0.192 0.000 1.231 28 E HN 0.632 nan 8.360 nan 0.000 0.443 29 I N 1.376 122.051 120.570 0.176 0.000 2.686 29 I HA 0.324 4.495 4.170 0.001 0.000 0.295 29 I C -0.603 175.611 176.117 0.161 0.000 1.114 29 I CA -0.554 60.879 61.300 0.221 0.000 1.038 29 I CB 2.400 40.573 38.000 0.288 0.000 1.238 29 I HN 0.358 nan 8.210 nan 0.000 0.420 30 E N 2.351 122.681 120.200 0.215 0.000 2.277 30 E HA 0.769 5.120 4.350 0.001 0.000 0.266 30 E C -0.749 175.980 176.600 0.214 0.000 0.901 30 E CA -0.820 55.713 56.400 0.221 0.000 0.782 30 E CB 2.909 32.731 29.700 0.204 0.000 1.228 30 E HN 0.783 nan 8.360 nan 0.000 0.424 31 G N 1.171 110.100 108.800 0.216 0.000 2.704 31 G HA2 0.523 4.484 3.960 0.001 0.000 0.293 31 G HA3 0.523 4.484 3.960 0.001 0.000 0.293 31 G C -1.613 173.364 174.900 0.129 0.000 1.421 31 G CA -0.750 44.471 45.100 0.201 0.000 0.870 31 G HN 0.447 nan 8.290 nan 0.000 0.492 32 E N -0.616 119.589 120.200 0.009 0.000 2.292 32 E HA 0.781 5.132 4.350 0.001 0.000 0.272 32 E C -0.055 176.302 176.600 -0.405 0.000 0.881 32 E CA -0.788 55.506 56.400 -0.177 0.000 0.754 32 E CB 1.926 31.562 29.700 -0.105 0.000 1.201 32 E HN 1.002 nan 8.360 nan 0.000 0.425 33 G N 0.950 109.151 108.800 -0.998 0.000 2.727 33 G HA2 0.704 4.665 3.960 0.001 0.000 0.289 33 G HA3 0.704 4.665 3.960 0.001 0.000 0.289 33 G C -1.467 172.892 174.900 -0.902 0.000 1.418 33 G CA -0.763 43.675 45.100 -1.103 0.000 0.818 33 G HN 0.808 nan 8.290 nan 0.000 0.486 34 E N -1.486 118.435 120.200 -0.464 0.000 2.412 34 E HA 0.706 5.057 4.350 0.001 0.000 0.279 34 E C -0.523 176.015 176.600 -0.103 0.000 0.984 34 E CA -0.871 55.373 56.400 -0.261 0.000 0.788 34 E CB 1.893 31.542 29.700 -0.085 0.000 1.277 34 E HN 1.518 nan 8.360 nan 0.000 0.455 35 G N 0.530 109.314 108.800 -0.026 0.000 2.430 35 G HA2 0.444 4.405 3.960 0.001 0.000 0.300 35 G HA3 0.444 4.405 3.960 0.001 0.000 0.300 35 G C -1.605 173.544 174.900 0.415 0.000 1.330 35 G CA -1.080 44.156 45.100 0.226 0.000 0.813 35 G HN 0.363 nan 8.290 nan 0.000 0.487 36 R N 0.948 121.721 120.500 0.455 0.000 2.352 36 R HA 0.335 4.676 4.340 0.001 0.000 0.304 36 R C -2.044 174.425 176.300 0.281 0.000 1.104 36 R CA -1.592 54.724 56.100 0.359 0.000 0.991 36 R CB 2.473 32.971 30.300 0.330 0.000 1.140 36 R HN 0.197 nan 8.270 nan 0.000 0.540 37 P HA -0.173 nan 4.420 nan 0.000 0.216 37 P C 0.320 177.444 177.300 -0.295 0.000 1.150 37 P CA 1.357 64.259 63.100 -0.330 0.000 0.837 37 P CB 0.143 31.436 31.700 -0.678 0.000 0.786 38 Y N -0.867 119.476 120.300 0.072 0.000 2.519 38 Y HA -0.016 4.535 4.550 0.001 0.000 0.287 38 Y C 2.092 178.050 175.900 0.096 0.000 1.128 38 Y CA 0.569 58.714 58.100 0.076 0.000 1.282 38 Y CB -0.398 38.101 38.460 0.065 0.000 1.027 38 Y HN -0.069 nan 8.280 nan 0.000 0.551 39 E N -0.669 119.670 120.200 0.232 0.000 2.447 39 E HA 0.137 4.487 4.350 0.001 0.000 0.195 39 E C 1.800 178.492 176.600 0.153 0.000 1.028 39 E CA 0.644 57.158 56.400 0.190 0.000 0.876 39 E CB 0.012 29.833 29.700 0.202 0.000 0.885 39 E HN 0.389 nan 8.360 nan 0.000 0.500 40 G N 1.924 110.812 108.800 0.147 0.000 2.143 40 G HA2 -0.270 3.691 3.960 0.001 0.000 0.248 40 G HA3 -0.270 3.691 3.960 0.001 0.000 0.248 40 G C 0.449 175.411 174.900 0.102 0.000 0.991 40 G CA 0.879 46.048 45.100 0.115 0.000 0.689 40 G HN 0.365 nan 8.290 nan 0.000 0.522 41 T N -2.466 112.186 114.554 0.163 0.000 2.908 41 T HA 0.808 5.158 4.350 0.001 0.000 0.290 41 T C -0.606 174.154 174.700 0.101 0.000 1.034 41 T CA 0.226 62.387 62.100 0.101 0.000 1.010 41 T CB 2.572 71.582 68.868 0.236 0.000 1.068 41 T HN 1.429 nan 8.240 nan 0.000 0.481 42 Q N -0.132 119.646 119.800 -0.037 0.000 2.702 42 Q HA 0.639 4.979 4.340 0.001 0.000 0.289 42 Q C -1.589 174.448 176.000 0.063 0.000 0.923 42 Q CA -1.226 54.538 55.803 -0.065 0.000 0.787 42 Q CB 1.392 29.876 28.738 -0.424 0.000 1.476 42 Q HN 0.883 nan 8.270 nan 0.000 0.402 43 T N -1.895 112.727 114.554 0.114 0.000 2.883 43 T HA 0.960 5.310 4.350 0.001 0.000 0.296 43 T C -0.901 173.861 174.700 0.103 0.000 1.117 43 T CA -0.314 61.888 62.100 0.170 0.000 1.006 43 T CB 1.937 70.913 68.868 0.181 0.000 1.191 43 T HN 1.138 nan 8.240 nan 0.000 0.508 44 A N 0.977 123.877 122.820 0.135 0.000 2.549 44 A HA 0.844 5.165 4.320 0.001 0.000 0.297 44 A C -1.271 176.368 177.584 0.091 0.000 1.061 44 A CA -1.069 51.023 52.037 0.091 0.000 0.690 44 A CB 1.652 20.846 19.000 0.324 0.000 1.287 44 A HN 0.658 nan 8.150 nan 0.000 0.402 45 R N 1.005 121.530 120.500 0.042 0.000 2.265 45 R HA 0.662 5.003 4.340 0.001 0.000 0.328 45 R C -0.791 175.562 176.300 0.089 0.000 0.969 45 R CA -0.494 55.632 56.100 0.043 0.000 0.832 45 R CB 0.821 31.127 30.300 0.009 0.000 1.139 45 R HN 0.526 nan 8.270 nan 0.000 0.457 46 L N 2.920 124.206 121.223 0.106 0.000 2.330 46 L HA 0.643 4.984 4.340 0.001 0.000 0.271 46 L C -0.024 176.908 176.870 0.104 0.000 1.013 46 L CA -0.666 54.284 54.840 0.183 0.000 0.816 46 L CB 1.457 43.732 42.059 0.361 0.000 1.287 46 L HN 0.621 nan 8.230 nan 0.000 0.435 47 K N 0.075 120.575 120.400 0.167 0.000 2.543 47 K HA 0.598 4.918 4.320 0.001 0.000 0.255 47 K C -1.618 175.098 176.600 0.193 0.000 0.934 47 K CA -0.792 55.570 56.287 0.125 0.000 0.810 47 K CB 1.893 34.440 32.500 0.079 0.000 1.315 47 K HN 0.122 nan 8.250 nan 0.000 0.433 48 V N 2.997 123.021 119.914 0.182 0.000 2.455 48 V HA 0.075 4.196 4.120 0.001 0.000 0.273 48 V C 1.170 177.367 176.094 0.171 0.000 1.045 48 V CA 0.320 62.747 62.300 0.211 0.000 0.976 48 V CB 0.723 32.657 31.823 0.185 0.000 0.993 48 V HN 1.084 nan 8.190 nan 0.000 0.475 49 T N 0.659 115.327 114.554 0.190 0.000 3.022 49 T HA 0.374 4.725 4.350 0.001 0.000 0.250 49 T C 0.464 175.255 174.700 0.151 0.000 1.060 49 T CA 0.591 62.785 62.100 0.157 0.000 1.013 49 T CB 0.117 69.084 68.868 0.164 0.000 0.982 49 T HN 0.838 nan 8.240 nan 0.000 0.508 50 K N -0.187 120.321 120.400 0.180 0.000 2.561 50 K HA 0.658 4.978 4.320 0.001 0.000 0.254 50 K C 0.641 177.373 176.600 0.220 0.000 0.942 50 K CA -0.384 56.002 56.287 0.164 0.000 0.818 50 K CB 0.648 33.230 32.500 0.136 0.000 1.306 50 K HN 1.002 nan 8.250 nan 0.000 0.435 51 G N 0.130 109.050 108.800 0.200 0.000 2.194 51 G HA2 0.031 3.992 3.960 0.001 0.000 0.236 51 G HA3 0.031 3.992 3.960 0.001 0.000 0.236 51 G C 0.839 175.954 174.900 0.358 0.000 0.987 51 G CA 0.602 45.885 45.100 0.306 0.000 0.635 51 G HN 1.890 nan 8.290 nan 0.000 0.520 52 G N 1.031 109.956 108.800 0.208 0.000 2.467 52 G HA2 0.601 4.562 3.960 0.001 0.000 0.257 52 G HA3 0.601 4.562 3.960 0.001 0.000 0.257 52 G C -1.232 173.725 174.900 0.096 0.000 1.227 52 G CA -0.036 45.139 45.100 0.124 0.000 0.835 52 G HN 0.385 nan 8.290 nan 0.000 0.556 53 P HA 0.387 nan 4.420 nan 0.000 0.286 53 P C -0.276 176.939 177.300 -0.142 0.000 1.261 53 P CA -0.686 62.399 63.100 -0.025 0.000 0.821 53 P CB 1.519 33.199 31.700 -0.033 0.000 1.013 54 L N 3.426 124.473 121.223 -0.294 0.000 2.426 54 L HA 0.209 4.550 4.340 0.001 0.000 0.271 54 L C -1.478 174.999 176.870 -0.655 0.000 1.169 54 L CA -1.441 52.995 54.840 -0.673 0.000 0.836 54 L CB 0.062 41.441 42.059 -1.133 0.000 1.112 54 L HN 0.300 nan 8.230 nan 0.000 0.465 55 P HA 0.136 nan 4.420 nan 0.000 0.254 55 P C -0.903 176.274 177.300 -0.206 0.000 1.494 55 P CA 0.112 63.017 63.100 -0.324 0.000 0.961 55 P CB -0.186 31.390 31.700 -0.205 0.000 1.493 56 F N -2.900 116.870 119.950 -0.300 0.000 2.643 56 F HA 0.810 5.337 4.527 0.000 0.000 0.314 56 F C -0.556 175.038 175.800 -0.343 0.000 1.096 56 F CA -2.600 55.203 58.000 -0.329 0.000 0.953 56 F CB 0.416 39.191 39.000 -0.376 0.000 1.345 56 F HN -0.225 nan 8.300 nan 0.000 0.468 57 A N 2.937 125.665 122.820 -0.153 0.000 2.561 57 A HA -0.034 4.287 4.320 0.001 0.000 0.251 57 A C 0.825 178.313 177.584 -0.161 0.000 1.062 57 A CA 0.098 51.995 52.037 -0.235 0.000 0.761 57 A CB -0.436 18.422 19.000 -0.237 0.000 0.986 57 A HN 1.092 nan 8.150 nan 0.000 0.510 58 W N 3.045 124.077 121.300 -0.447 0.000 2.392 58 W HA -0.161 4.499 4.660 0.001 0.000 0.279 58 W C 0.337 176.830 176.519 -0.044 0.000 1.225 58 W CA 1.883 59.063 57.345 -0.275 0.000 1.233 58 W CB -0.168 29.112 29.460 -0.301 0.000 1.122 58 W HN 0.835 nan 8.180 nan 0.000 0.561 59 D N 1.352 121.768 120.400 0.026 0.000 2.228 59 D HA -0.242 4.399 4.640 0.001 0.000 0.203 59 D C 2.001 178.468 176.300 0.278 0.000 0.988 59 D CA 2.268 56.341 54.000 0.122 0.000 0.864 59 D CB -0.607 40.110 40.800 -0.138 0.000 0.928 59 D HN 0.519 nan 8.370 nan 0.000 0.469 60 I N -2.528 118.112 120.570 0.116 0.000 2.761 60 I HA -0.070 4.101 4.170 0.001 0.000 0.261 60 I C 1.973 178.172 176.117 0.137 0.000 1.198 60 I CA 0.659 62.105 61.300 0.244 0.000 1.482 60 I CB -0.252 37.752 38.000 0.006 0.000 1.100 60 I HN -0.110 nan 8.210 nan 0.000 0.445 61 L N 1.330 122.479 121.223 -0.123 0.000 2.307 61 L HA -0.003 4.338 4.340 0.001 0.000 0.211 61 L C 2.940 179.680 176.870 -0.218 0.000 1.099 61 L CA 1.020 55.713 54.840 -0.244 0.000 0.816 61 L CB -0.613 41.073 42.059 -0.621 0.000 0.952 61 L HN 0.433 nan 8.230 nan 0.000 0.455 62 S N 1.059 116.638 115.700 -0.201 0.000 2.374 62 S HA -0.115 4.356 4.470 0.001 0.000 0.227 62 S C -0.499 174.158 174.600 0.095 0.000 1.037 62 S CA 1.169 59.413 58.200 0.074 0.000 1.024 62 S CB -1.730 61.693 63.200 0.372 0.000 0.861 62 S HN 0.233 nan 8.310 nan 0.000 0.456 63 P HA 0.081 nan 4.420 nan 0.000 0.237 63 P C 1.028 178.323 177.300 -0.008 0.000 1.178 63 P CA 0.663 63.705 63.100 -0.097 0.000 0.766 63 P CB -0.058 31.471 31.700 -0.286 0.000 0.876 64 Q N -1.115 118.751 119.800 0.110 0.000 2.424 64 Q HA 0.143 4.484 4.340 0.001 0.000 0.204 64 Q C 0.900 177.056 176.000 0.261 0.000 0.933 64 Q CA 0.408 56.388 55.803 0.295 0.000 0.929 64 Q CB -0.257 28.648 28.738 0.279 0.000 1.037 64 Q HN 0.327 nan 8.270 nan 0.000 0.511 70 K N 0.901 121.277 120.400 -0.040 0.000 2.442 70 K HA 0.183 4.504 4.320 0.001 0.000 0.198 70 K C 1.902 178.463 176.600 -0.065 0.000 1.042 70 K CA 0.992 57.228 56.287 -0.084 0.000 0.958 70 K CB -0.444 31.901 32.500 -0.258 0.000 0.766 70 K HN 0.621 nan 8.250 nan 0.000 0.474 71 A N 0.071 122.864 122.820 -0.045 0.000 2.121 71 A HA -0.111 4.209 4.320 0.001 0.000 0.218 71 A C 0.361 177.727 177.584 -0.364 0.000 1.154 71 A CA 0.673 52.546 52.037 -0.273 0.000 0.679 71 A CB -0.374 18.127 19.000 -0.832 0.000 0.795 71 A HN 0.205 nan 8.150 nan 0.000 0.458 72 Y N -0.048 120.156 120.300 -0.159 0.000 2.849 72 Y HA 0.482 5.032 4.550 0.001 0.000 0.356 72 Y C -0.441 175.419 175.900 -0.066 0.000 1.236 72 Y CA -0.475 57.568 58.100 -0.097 0.000 1.508 72 Y CB 0.391 38.821 38.460 -0.050 0.000 1.619 72 Y HN -0.069 nan 8.280 nan 0.000 0.513 73 V N 1.853 121.805 119.914 0.063 0.000 2.524 73 V HA 0.222 4.342 4.120 0.001 0.000 0.297 73 V C -0.229 175.971 176.094 0.176 0.000 1.035 73 V CA -1.693 60.662 62.300 0.092 0.000 0.867 73 V CB 2.003 33.904 31.823 0.131 0.000 1.004 73 V HN 0.370 nan 8.190 nan 0.000 0.426 74 K N 3.389 123.836 120.400 0.078 0.000 2.412 74 K HA 0.301 4.622 4.320 0.001 0.000 0.281 74 K C -0.906 175.693 176.600 -0.003 0.000 1.027 74 K CA 0.148 56.491 56.287 0.095 0.000 0.989 74 K CB 0.239 32.776 32.500 0.061 0.000 0.935 74 K HN 0.781 nan 8.250 nan 0.000 0.475 75 H N 3.383 122.453 119.070 -0.001 0.000 2.717 75 H HA 0.347 4.904 4.556 0.001 0.000 0.366 75 H C -2.173 173.128 175.328 -0.045 0.000 1.132 75 H CA -1.649 54.365 56.048 -0.058 0.000 1.180 75 H CB 1.403 31.106 29.762 -0.099 0.000 1.678 75 H HN 0.599 nan 8.280 nan 0.000 0.537 76 P HA 0.111 nan 4.420 nan 0.000 0.272 76 P C 0.304 177.612 177.300 0.014 0.000 1.230 76 P CA -0.340 62.757 63.100 -0.005 0.000 0.788 76 P CB 1.047 32.711 31.700 -0.060 0.000 0.949 77 A N 2.004 124.842 122.820 0.029 0.000 2.019 77 A HA -0.178 4.143 4.320 0.001 0.000 0.219 77 A C 1.501 179.096 177.584 0.017 0.000 1.164 77 A CA 1.775 53.828 52.037 0.027 0.000 0.644 77 A CB -1.047 17.969 19.000 0.027 0.000 0.805 77 A HN 0.679 nan 8.150 nan 0.000 0.449 78 D N -0.571 119.847 120.400 0.029 0.000 2.349 78 D HA 0.042 4.683 4.640 0.001 0.000 0.224 78 D C 0.342 176.651 176.300 0.015 0.000 1.029 78 D CA 0.191 54.222 54.000 0.052 0.000 0.879 78 D CB -0.273 40.603 40.800 0.126 0.000 0.906 78 D HN 0.456 nan 8.370 nan 0.000 0.528 79 I N 1.314 121.838 120.570 -0.076 0.000 2.382 79 I HA 0.240 4.410 4.170 0.001 0.000 0.285 79 I C -2.446 173.583 176.117 -0.148 0.000 1.007 79 I CA -2.392 58.794 61.300 -0.190 0.000 1.142 79 I CB 1.822 39.549 38.000 -0.455 0.000 1.289 79 I HN -0.408 nan 8.210 nan 0.000 0.453 80 P HA -0.086 nan 4.420 nan 0.000 0.261 80 P C -0.362 176.841 177.300 -0.162 0.000 1.183 80 P CA 0.142 63.190 63.100 -0.086 0.000 0.761 80 P CB 0.429 32.110 31.700 -0.032 0.000 0.785 81 D N 2.821 123.093 120.400 -0.213 0.000 2.896 81 D HA -0.006 4.635 4.640 0.001 0.000 0.240 81 D C 1.062 177.226 176.300 -0.227 0.000 1.193 81 D CA -0.454 53.283 54.000 -0.438 0.000 0.983 81 D CB -0.575 39.951 40.800 -0.457 0.000 1.074 81 D HN 0.317 nan 8.370 nan 0.000 0.496 82 Y N 1.714 121.853 120.300 -0.269 0.000 2.062 82 Y HA -0.346 4.204 4.550 0.001 0.000 0.273 82 Y C 1.698 177.450 175.900 -0.247 0.000 1.206 82 Y CA 1.987 59.964 58.100 -0.204 0.000 1.125 82 Y CB -0.189 38.167 38.460 -0.174 0.000 0.951 82 Y HN 0.293 nan 8.280 nan 0.000 0.501 83 L N -0.333 120.694 121.223 -0.327 0.000 2.141 83 L HA -0.208 4.133 4.340 0.001 0.000 0.209 83 L C 2.505 179.272 176.870 -0.172 0.000 1.094 83 L CA 1.608 56.122 54.840 -0.544 0.000 0.763 83 L CB -0.579 41.015 42.059 -0.775 0.000 0.908 83 L HN 0.178 nan 8.230 nan 0.000 0.437 84 K N 0.347 120.686 120.400 -0.102 0.000 2.062 84 K HA -0.060 4.261 4.320 0.001 0.000 0.205 84 K C 2.138 178.810 176.600 0.121 0.000 1.051 84 K CA 0.927 57.269 56.287 0.092 0.000 0.941 84 K CB -0.127 32.334 32.500 -0.065 0.000 0.719 84 K HN 0.194 nan 8.250 nan 0.000 0.440 85 L N 1.394 122.594 121.223 -0.039 0.000 2.189 85 L HA -0.211 4.130 4.340 0.001 0.000 0.214 85 L C 2.401 179.218 176.870 -0.088 0.000 1.097 85 L CA 1.358 56.172 54.840 -0.043 0.000 0.764 85 L CB -0.576 41.434 42.059 -0.082 0.000 0.900 85 L HN 0.263 nan 8.230 nan 0.000 0.436 86 S N -0.931 114.631 115.700 -0.231 0.000 2.507 86 S HA -0.058 4.413 4.470 0.001 0.000 0.235 86 S C 0.628 175.042 174.600 -0.311 0.000 0.988 86 S CA 0.019 58.020 58.200 -0.333 0.000 0.944 86 S CB -0.568 62.343 63.200 -0.482 0.000 0.762 86 S HN 0.142 nan 8.310 nan 0.000 0.526 87 F N 2.284 122.276 119.950 0.070 0.000 2.382 87 F HA 0.418 4.945 4.527 0.001 0.000 0.331 87 F C -1.185 174.655 175.800 0.067 0.000 1.121 87 F CA -2.188 55.882 58.000 0.117 0.000 1.183 87 F CB 0.584 39.712 39.000 0.214 0.000 1.207 87 F HN -0.043 nan 8.300 nan 0.000 0.555 88 P HA -0.062 nan 4.420 nan 0.000 0.230 88 P C 1.236 178.693 177.300 0.261 0.000 1.168 88 P CA 0.719 64.022 63.100 0.338 0.000 0.793 88 P CB 0.114 31.919 31.700 0.175 0.000 0.851 89 E N 0.257 120.507 120.200 0.083 0.000 2.070 89 E HA -0.044 4.307 4.350 0.001 0.000 0.197 89 E C 1.003 177.561 176.600 -0.069 0.000 1.004 89 E CA 1.371 57.780 56.400 0.015 0.000 0.805 89 E CB -0.403 29.283 29.700 -0.022 0.000 0.744 89 E HN 0.193 nan 8.360 nan 0.000 0.451 90 G N -0.939 107.648 108.800 -0.355 0.000 2.428 90 G HA2 -0.052 3.908 3.960 0.001 0.000 0.202 90 G HA3 -0.052 3.908 3.960 0.001 0.000 0.202 90 G C -0.588 174.109 174.900 -0.338 0.000 1.247 90 G CA -0.397 44.282 45.100 -0.702 0.000 1.020 90 G HN 0.469 nan 8.290 nan 0.000 0.529 91 F N -2.101 117.652 119.950 -0.329 0.000 2.741 91 F HA 0.897 5.425 4.527 0.002 0.000 0.313 91 F C -0.796 174.994 175.800 -0.018 0.000 1.153 91 F CA -1.385 56.517 58.000 -0.163 0.000 0.931 91 F CB 1.300 40.196 39.000 -0.173 0.000 1.335 91 F HN 0.607 nan 8.300 nan 0.000 0.460 92 K N 1.461 122.000 120.400 0.232 0.000 2.340 92 K HA 0.462 4.783 4.320 0.001 0.000 0.244 92 K C -1.737 175.084 176.600 0.368 0.000 0.973 92 K CA -0.687 55.658 56.287 0.097 0.000 0.828 92 K CB 2.887 35.389 32.500 0.003 0.000 1.226 92 K HN 0.887 nan 8.250 nan 0.000 0.437 93 W N 0.960 122.298 121.300 0.063 0.000 3.127 93 W HA 0.547 5.209 4.660 0.002 0.000 0.330 93 W C -1.172 175.275 176.519 -0.119 0.000 1.187 93 W CA -0.637 56.684 57.345 -0.040 0.000 1.198 93 W CB 1.080 30.516 29.460 -0.041 0.000 1.408 93 W HN 0.483 nan 8.180 nan 0.000 0.529 94 E N 2.360 122.623 120.200 0.104 0.000 2.272 94 E HA 0.520 4.871 4.350 0.001 0.000 0.269 94 E C -1.210 175.446 176.600 0.092 0.000 0.877 94 E CA -0.996 55.406 56.400 0.003 0.000 0.755 94 E CB 3.778 33.452 29.700 -0.044 0.000 1.192 94 E HN 0.454 nan 8.360 nan 0.000 0.422 95 R N 1.655 122.226 120.500 0.118 0.000 2.808 95 R HA 0.674 5.014 4.340 0.001 0.000 0.272 95 R C -1.994 174.333 176.300 0.046 0.000 0.995 95 R CA -0.707 55.454 56.100 0.100 0.000 0.917 95 R CB 2.217 32.676 30.300 0.265 0.000 1.217 95 R HN 0.342 nan 8.270 nan 0.000 0.471 96 V N 4.611 124.527 119.914 0.003 0.000 2.709 96 V HA 0.562 4.683 4.120 0.001 0.000 0.308 96 V C -1.219 174.851 176.094 -0.039 0.000 1.062 96 V CA -0.717 61.581 62.300 -0.003 0.000 0.901 96 V CB 2.092 33.904 31.823 -0.018 0.000 1.003 96 V HN 0.824 nan 8.190 nan 0.000 0.425 97 M N 6.469 126.053 119.600 -0.028 0.000 2.134 97 M HA 0.545 5.026 4.480 0.001 0.000 0.310 97 M C -0.859 175.335 176.300 -0.177 0.000 0.966 97 M CA -0.407 54.794 55.300 -0.166 0.000 0.922 97 M CB 1.731 34.240 32.600 -0.152 0.000 1.537 97 M HN 0.510 nan 8.290 nan 0.000 0.424 98 N N 3.431 121.977 118.700 -0.257 0.000 2.501 98 N HA 0.391 5.132 4.740 0.001 0.000 0.245 98 N C -1.315 174.046 175.510 -0.249 0.000 0.974 98 N CA -0.085 52.870 53.050 -0.159 0.000 0.941 98 N CB 0.888 39.312 38.487 -0.105 0.000 1.122 98 N HN 0.425 nan 8.380 nan 0.000 0.507 99 F N 1.039 120.943 119.950 -0.077 0.000 2.418 99 F HA 0.057 4.585 4.527 0.001 0.000 0.341 99 F C 2.180 177.918 175.800 -0.104 0.000 1.120 99 F CA -0.507 57.416 58.000 -0.129 0.000 1.232 99 F CB 0.895 39.876 39.000 -0.031 0.000 1.175 99 F HN 0.484 nan 8.300 nan 0.000 0.569 100 E N 0.226 120.437 120.200 0.019 0.000 2.267 100 E HA -0.244 4.107 4.350 0.001 0.000 0.197 100 E C 0.510 177.196 176.600 0.143 0.000 0.998 100 E CA 1.629 58.063 56.400 0.058 0.000 0.830 100 E CB -0.407 29.321 29.700 0.045 0.000 0.751 100 E HN 0.703 nan 8.360 nan 0.000 0.491 101 D N -0.824 119.732 120.400 0.259 0.000 2.388 101 D HA 0.158 4.799 4.640 0.001 0.000 0.221 101 D C 1.218 177.583 176.300 0.109 0.000 1.133 101 D CA 0.269 54.392 54.000 0.206 0.000 0.831 101 D CB 0.593 41.560 40.800 0.279 0.000 0.962 101 D HN 0.340 nan 8.370 nan 0.000 0.502 102 G N -0.654 108.187 108.800 0.069 0.000 2.232 102 G HA2 -0.167 3.794 3.960 0.001 0.000 0.226 102 G HA3 -0.167 3.794 3.960 0.001 0.000 0.226 102 G C 0.737 175.561 174.900 -0.127 0.000 0.996 102 G CA -0.146 44.944 45.100 -0.015 0.000 0.626 102 G HN 0.767 nan 8.290 nan 0.000 0.509 103 G N -0.330 108.340 108.800 -0.216 0.000 2.491 103 G HA2 0.559 4.519 3.960 0.001 0.000 0.238 103 G HA3 0.559 4.519 3.960 0.001 0.000 0.238 103 G C -0.213 174.410 174.900 -0.460 0.000 1.277 103 G CA 0.755 45.321 45.100 -0.890 0.000 0.851 103 G HN 1.161 nan 8.290 nan 0.000 0.573 104 V N 1.506 121.092 119.914 -0.547 0.000 2.925 104 V HA 0.578 4.699 4.120 0.001 0.000 0.311 104 V C -0.469 175.691 176.094 0.109 0.000 1.104 104 V CA -0.683 61.581 62.300 -0.059 0.000 0.954 104 V CB 2.239 34.027 31.823 -0.058 0.000 1.022 104 V HN 0.604 nan 8.190 nan 0.000 0.427 105 V N 2.541 122.610 119.914 0.259 0.000 2.623 105 V HA 0.675 4.796 4.120 0.001 0.000 0.304 105 V C -0.131 176.054 176.094 0.151 0.000 1.054 105 V CA -0.407 62.055 62.300 0.270 0.000 0.882 105 V CB 2.401 34.476 31.823 0.419 0.000 1.002 105 V HN 1.065 nan 8.190 nan 0.000 0.424 106 T N 1.833 116.442 114.554 0.093 0.000 2.885 106 T HA 0.896 5.247 4.350 0.001 0.000 0.285 106 T C -0.831 173.886 174.700 0.028 0.000 1.019 106 T CA -0.760 61.368 62.100 0.046 0.000 1.010 106 T CB 1.971 70.844 68.868 0.010 0.000 1.022 106 T HN 0.375 nan 8.240 nan 0.000 0.466 107 V N 2.067 121.981 119.914 0.001 0.000 2.925 107 V HA 0.811 4.932 4.120 0.001 0.000 0.311 107 V C -0.061 175.895 176.094 -0.230 0.000 1.104 107 V CA -0.948 61.295 62.300 -0.095 0.000 0.954 107 V CB 2.354 34.159 31.823 -0.031 0.000 1.022 107 V HN 1.302 nan 8.190 nan 0.000 0.427 108 T N 0.729 115.083 114.554 -0.333 0.000 2.876 108 T HA 0.779 5.129 4.350 0.001 0.000 0.289 108 T C -1.038 173.307 174.700 -0.591 0.000 1.014 108 T CA -0.726 61.139 62.100 -0.391 0.000 0.986 108 T CB 2.354 71.085 68.868 -0.228 0.000 1.021 108 T HN 0.643 nan 8.240 nan 0.000 0.458 109 Q N 1.291 120.623 119.800 -0.781 0.000 2.340 109 Q HA 0.315 4.655 4.340 0.001 0.000 0.276 109 Q C -2.194 173.479 176.000 -0.545 0.000 1.048 109 Q CA -0.458 54.848 55.803 -0.828 0.000 0.832 109 Q CB 2.962 30.707 28.738 -1.656 0.000 1.373 109 Q HN 0.934 nan 8.270 nan 0.000 0.409 110 D N 1.195 121.399 120.400 -0.327 0.000 2.505 110 D HA 0.503 5.144 4.640 0.001 0.000 0.249 110 D C -1.306 174.898 176.300 -0.159 0.000 1.082 110 D CA -0.125 53.744 54.000 -0.219 0.000 0.839 110 D CB 1.741 42.472 40.800 -0.115 0.000 1.317 110 D HN 0.402 nan 8.370 nan 0.000 0.497 111 S N 1.134 116.677 115.700 -0.262 0.000 2.521 111 S HA 0.685 5.156 4.470 0.001 0.000 0.295 111 S C -0.726 173.925 174.600 0.085 0.000 1.098 111 S CA -0.662 57.487 58.200 -0.086 0.000 0.999 111 S CB 1.713 64.569 63.200 -0.573 0.000 1.034 111 S HN 0.584 nan 8.310 nan 0.000 0.483 112 S N 1.881 117.820 115.700 0.398 0.000 2.656 112 S HA 0.740 5.211 4.470 0.001 0.000 0.273 112 S C -1.513 173.437 174.600 0.583 0.000 1.168 112 S CA -0.923 57.553 58.200 0.459 0.000 0.817 112 S CB 1.153 64.476 63.200 0.205 0.000 1.146 112 S HN 0.651 nan 8.310 nan 0.000 0.475 113 L N 0.945 122.453 121.223 0.475 0.000 2.343 113 L HA 0.583 4.924 4.340 0.001 0.000 0.278 113 L C -1.579 175.346 176.870 0.093 0.000 0.996 113 L CA -0.339 54.619 54.840 0.197 0.000 0.831 113 L CB 1.542 43.663 42.059 0.104 0.000 1.232 113 L HN 0.878 nan 8.230 nan 0.000 0.413 114 Q N 3.693 123.504 119.800 0.019 0.000 2.290 114 Q HA 0.254 4.594 4.340 0.001 0.000 0.269 114 Q C -0.855 175.127 176.000 -0.029 0.000 1.016 114 Q CA -0.601 55.209 55.803 0.012 0.000 0.754 114 Q CB 1.783 30.540 28.738 0.032 0.000 1.247 114 Q HN 0.657 nan 8.270 nan 0.000 0.451 115 D N 2.106 122.489 120.400 -0.029 0.000 2.699 115 D HA -0.185 4.455 4.640 0.001 0.000 0.239 115 D C 0.726 176.985 176.300 -0.069 0.000 1.136 115 D CA 1.819 55.797 54.000 -0.037 0.000 0.668 115 D CB -0.986 39.801 40.800 -0.021 0.000 1.060 115 D HN 1.025 nan 8.370 nan 0.000 0.429 116 G N -0.347 108.386 108.800 -0.110 0.000 2.168 116 G HA2 -0.332 3.629 3.960 0.001 0.000 0.263 116 G HA3 -0.332 3.629 3.960 0.001 0.000 0.263 116 G C 0.173 174.916 174.900 -0.261 0.000 0.977 116 G CA 0.684 45.684 45.100 -0.166 0.000 0.659 116 G HN 0.573 nan 8.290 nan 0.000 0.533 117 E N -0.989 119.058 120.200 -0.254 0.000 2.266 117 E HA 0.566 4.917 4.350 0.001 0.000 0.268 117 E C -0.576 175.852 176.600 -0.286 0.000 0.879 117 E CA -0.948 55.289 56.400 -0.270 0.000 0.762 117 E CB 1.274 30.903 29.700 -0.117 0.000 1.199 117 E HN 0.127 nan 8.360 nan 0.000 0.422 118 F N 2.208 122.101 119.950 -0.094 0.000 2.429 118 F HA 0.241 4.769 4.527 0.001 0.000 0.348 118 F C 0.491 176.185 175.800 -0.176 0.000 1.109 118 F CA -0.422 57.492 58.000 -0.144 0.000 1.232 118 F CB 0.650 39.525 39.000 -0.208 0.000 1.157 118 F HN 0.144 nan 8.300 nan 0.000 0.564 119 I N 3.837 124.496 120.570 0.149 0.000 2.436 119 I HA 0.249 4.420 4.170 0.001 0.000 0.289 119 I C -1.018 175.261 176.117 0.270 0.000 1.010 119 I CA -1.105 60.257 61.300 0.103 0.000 1.098 119 I CB 1.230 39.303 38.000 0.121 0.000 1.266 119 I HN 0.369 nan 8.210 nan 0.000 0.434 120 Y N 3.986 124.383 120.300 0.162 0.000 2.341 120 Y HA 0.611 5.161 4.550 0.001 0.000 0.338 120 Y C 0.659 176.611 175.900 0.087 0.000 0.965 120 Y CA -1.599 56.554 58.100 0.089 0.000 1.108 120 Y CB 1.284 39.794 38.460 0.084 0.000 1.180 120 Y HN 0.568 nan 8.280 nan 0.000 0.458 121 K N 2.399 122.911 120.400 0.187 0.000 2.483 121 K HA 0.808 5.128 4.320 0.001 0.000 0.256 121 K C -1.451 175.143 176.600 -0.010 0.000 0.961 121 K CA -0.639 55.721 56.287 0.122 0.000 0.873 121 K CB 0.892 33.445 32.500 0.089 0.000 1.107 121 K HN 0.493 nan 8.250 nan 0.000 0.432 122 V N 2.057 121.959 119.914 -0.019 0.000 2.628 122 V HA 0.603 4.724 4.120 0.001 0.000 0.306 122 V C -0.292 175.728 176.094 -0.124 0.000 1.045 122 V CA -1.185 61.030 62.300 -0.142 0.000 0.905 122 V CB 1.654 33.427 31.823 -0.084 0.000 0.997 122 V HN 0.788 nan 8.190 nan 0.000 0.436 123 K N 2.923 123.219 120.400 -0.173 0.000 2.426 123 K HA 0.775 5.096 4.320 0.001 0.000 0.254 123 K C -1.550 174.977 176.600 -0.123 0.000 0.936 123 K CA -0.631 55.574 56.287 -0.136 0.000 0.801 123 K CB 2.538 34.964 32.500 -0.123 0.000 1.139 123 K HN 0.451 nan 8.250 nan 0.000 0.424 124 V N 3.181 123.042 119.914 -0.088 0.000 2.680 124 V HA 0.528 4.649 4.120 0.001 0.000 0.309 124 V C -0.467 175.618 176.094 -0.015 0.000 1.052 124 V CA -0.964 61.329 62.300 -0.011 0.000 0.908 124 V CB 1.833 33.721 31.823 0.109 0.000 1.001 124 V HN 0.649 nan 8.190 nan 0.000 0.431 125 R N 2.582 123.095 120.500 0.022 0.000 2.502 125 R HA 0.607 4.947 4.340 0.001 0.000 0.298 125 R C -0.195 176.151 176.300 0.076 0.000 1.018 125 R CA -0.365 55.750 56.100 0.025 0.000 0.899 125 R CB 2.004 32.303 30.300 -0.003 0.000 1.181 125 R HN 0.925 nan 8.270 nan 0.000 0.444 126 G N 0.242 109.100 108.800 0.095 0.000 2.452 126 G HA2 0.603 4.563 3.960 0.001 0.000 0.324 126 G HA3 0.603 4.563 3.960 0.001 0.000 0.324 126 G C -0.864 174.136 174.900 0.165 0.000 1.214 126 G CA -0.242 44.979 45.100 0.202 0.000 0.947 126 G HN 0.340 nan 8.290 nan 0.000 0.478 127 T N -0.452 114.172 114.554 0.117 0.000 2.802 127 T HA 0.412 4.763 4.350 0.001 0.000 0.311 127 T C 0.173 174.790 174.700 -0.139 0.000 1.405 127 T CA -0.046 62.075 62.100 0.034 0.000 1.016 127 T CB 1.378 70.250 68.868 0.007 0.000 1.352 127 T HN 1.030 nan 8.240 nan 0.000 0.498 128 N N 0.365 119.024 118.700 -0.069 0.000 2.776 128 N HA -0.147 4.593 4.740 0.001 0.000 0.250 128 N C -1.117 174.276 175.510 -0.194 0.000 1.112 128 N CA 0.738 53.716 53.050 -0.120 0.000 0.733 128 N CB -1.890 36.511 38.487 -0.143 0.000 1.097 128 N HN 0.475 nan 8.380 nan 0.000 0.558 129 F N 1.043 120.978 119.950 -0.026 0.000 2.420 129 F HA 0.376 4.903 4.527 0.000 0.000 0.352 129 F C -1.328 174.451 175.800 -0.035 0.000 1.108 129 F CA -1.678 56.295 58.000 -0.044 0.000 1.162 129 F CB 0.714 39.648 39.000 -0.111 0.000 1.118 129 F HN -0.048 nan 8.300 nan 0.000 0.510 130 P HA -0.022 nan 4.420 nan 0.000 0.265 130 P C 0.529 177.860 177.300 0.051 0.000 1.193 130 P CA 0.151 63.287 63.100 0.060 0.000 0.765 130 P CB 0.852 32.576 31.700 0.040 0.000 0.823 131 S N 1.284 117.005 115.700 0.035 0.000 2.442 131 S HA -0.163 4.308 4.470 0.001 0.000 0.236 131 S C 0.970 175.566 174.600 -0.006 0.000 1.007 131 S CA 1.193 59.405 58.200 0.019 0.000 0.965 131 S CB -0.679 62.533 63.200 0.020 0.000 0.773 131 S HN 0.591 nan 8.310 nan 0.000 0.504 132 D N 0.859 121.253 120.400 -0.010 0.000 2.363 132 D HA 0.212 4.853 4.640 0.001 0.000 0.214 132 D C 0.934 177.203 176.300 -0.051 0.000 1.093 132 D CA 0.033 54.017 54.000 -0.027 0.000 0.837 132 D CB -0.215 40.575 40.800 -0.017 0.000 0.948 132 D HN 0.436 nan 8.370 nan 0.000 0.507 133 G N 2.246 111.012 108.800 -0.057 0.000 2.616 133 G HA2 0.210 4.171 3.960 0.001 0.000 0.268 133 G HA3 0.210 4.171 3.960 0.001 0.000 0.268 133 G C -1.301 173.475 174.900 -0.207 0.000 1.213 133 G CA -0.867 44.159 45.100 -0.123 0.000 0.926 133 G HN -0.121 nan 8.290 nan 0.000 0.523 134 P HA -0.062 nan 4.420 nan 0.000 0.221 134 P C 1.833 178.916 177.300 -0.362 0.000 1.150 134 P CA 0.455 63.331 63.100 -0.373 0.000 0.800 134 P CB 0.208 31.585 31.700 -0.538 0.000 0.787 135 V N 0.363 120.032 119.914 -0.409 0.000 2.239 135 V HA -0.178 3.943 4.120 0.001 0.000 0.242 135 V C 2.673 178.607 176.094 -0.267 0.000 1.038 135 V CA 1.742 63.803 62.300 -0.398 0.000 1.002 135 V CB -1.082 30.345 31.823 -0.660 0.000 0.641 135 V HN 0.001 nan 8.190 nan 0.000 0.449 136 M N -0.372 119.114 119.600 -0.191 0.000 2.296 136 M HA -0.083 4.398 4.480 0.001 0.000 0.265 136 M C 1.874 178.112 176.300 -0.104 0.000 1.064 136 M CA 1.325 56.566 55.300 -0.098 0.000 1.109 136 M CB -1.029 31.551 32.600 -0.034 0.000 1.396 136 M HN 0.371 nan 8.290 nan 0.000 0.430 137 Q N 0.717 120.439 119.800 -0.130 0.000 2.360 137 Q HA 0.096 4.437 4.340 0.001 0.000 0.202 137 Q C -0.070 175.846 176.000 -0.141 0.000 0.915 137 Q CA 0.028 55.760 55.803 -0.118 0.000 0.943 137 Q CB 0.197 28.871 28.738 -0.106 0.000 1.064 137 Q HN 0.488 nan 8.270 nan 0.000 0.511 138 K N 0.181 120.473 120.400 -0.181 0.000 3.257 138 K HA -0.152 4.169 4.320 0.001 0.000 0.270 138 K C 0.035 176.525 176.600 -0.182 0.000 0.984 138 K CA 0.498 56.660 56.287 -0.208 0.000 0.739 138 K CB -1.518 30.858 32.500 -0.207 0.000 1.351 138 K HN -0.037 nan 8.250 nan 0.000 0.463 139 K N -0.699 119.588 120.400 -0.188 0.000 2.387 139 K HA 0.038 4.359 4.320 0.001 0.000 0.203 139 K C 0.688 177.191 176.600 -0.161 0.000 1.030 139 K CA 0.759 56.953 56.287 -0.156 0.000 1.099 139 K CB 0.965 33.377 32.500 -0.146 0.000 0.863 139 K HN 0.603 nan 8.250 nan 0.000 0.529 140 T N -1.066 113.373 114.554 -0.192 0.000 2.882 140 T HA 0.551 4.901 4.350 0.001 0.000 0.287 140 T C 0.442 175.050 174.700 -0.153 0.000 1.014 140 T CA -0.525 61.463 62.100 -0.185 0.000 1.049 140 T CB 0.891 69.620 68.868 -0.232 0.000 1.001 140 T HN 0.095 nan 8.240 nan 0.000 0.525 141 M N 1.939 121.459 119.600 -0.133 0.000 3.402 141 M HA 0.440 4.921 4.480 0.001 0.000 0.372 141 M C 0.473 176.743 176.300 -0.050 0.000 1.610 141 M CA -0.242 55.015 55.300 -0.072 0.000 0.650 141 M CB 0.805 33.381 32.600 -0.040 0.000 1.421 141 M HN 1.331 nan 8.290 nan 0.000 0.493 142 G N 0.038 108.775 108.800 -0.105 0.000 2.733 142 G HA2 -0.191 3.769 3.960 0.001 0.000 0.686 142 G HA3 -0.191 3.769 3.960 0.001 0.000 0.686 142 G C -1.326 173.523 174.900 -0.085 0.000 1.373 142 G CA -1.078 43.997 45.100 -0.041 0.000 0.838 142 G HN 0.503 nan 8.290 nan 0.000 0.588 143 W N 1.092 122.476 121.300 0.141 0.000 2.316 143 W HA 0.565 5.225 4.660 0.001 0.000 0.321 143 W C 0.903 177.492 176.519 0.118 0.000 1.203 143 W CA -0.641 56.783 57.345 0.132 0.000 1.214 143 W CB 0.817 30.341 29.460 0.107 0.000 1.169 143 W HN 0.512 nan 8.180 nan 0.000 0.561 144 E N 1.634 122.056 120.200 0.370 0.000 2.390 144 E HA 0.305 4.656 4.350 0.001 0.000 0.261 144 E C 0.271 176.994 176.600 0.205 0.000 1.076 144 E CA -0.234 56.312 56.400 0.243 0.000 0.905 144 E CB 0.732 30.540 29.700 0.180 0.000 0.984 144 E HN 0.522 nan 8.360 nan 0.000 0.427 145 A N 2.163 125.064 122.820 0.134 0.000 2.555 145 A HA 0.140 4.460 4.320 0.001 0.000 0.233 145 A C 0.124 177.735 177.584 0.045 0.000 1.060 145 A CA 0.272 52.357 52.037 0.080 0.000 0.759 145 A CB 0.235 19.270 19.000 0.060 0.000 0.995 145 A HN 0.462 nan 8.150 nan 0.000 0.506 146 S N -0.213 115.485 115.700 -0.004 0.000 2.638 146 S HA 0.693 5.164 4.470 0.001 0.000 0.302 146 S C -0.265 174.299 174.600 -0.061 0.000 1.096 146 S CA -0.516 57.658 58.200 -0.042 0.000 0.953 146 S CB 1.814 64.954 63.200 -0.100 0.000 1.107 146 S HN 0.769 nan 8.310 nan 0.000 0.503 147 S N 1.199 116.856 115.700 -0.072 0.000 2.774 147 S HA 0.289 4.759 4.470 0.001 0.000 0.297 147 S C -0.978 173.558 174.600 -0.106 0.000 1.143 147 S CA -0.556 57.594 58.200 -0.083 0.000 1.090 147 S CB 0.584 63.747 63.200 -0.061 0.000 1.019 147 S HN 0.664 nan 8.310 nan 0.000 0.482 148 E N 2.670 122.786 120.200 -0.141 0.000 2.259 148 E HA 0.220 4.570 4.350 0.001 0.000 0.281 148 E C 0.035 176.533 176.600 -0.169 0.000 1.027 148 E CA -0.569 55.740 56.400 -0.151 0.000 0.838 148 E CB 0.644 30.235 29.700 -0.182 0.000 1.066 148 E HN 0.517 nan 8.360 nan 0.000 0.401 149 R N 5.955 126.393 120.500 -0.103 0.000 2.220 149 R HA 0.165 4.506 4.340 0.001 0.000 0.340 149 R C -0.595 175.699 176.300 -0.010 0.000 1.076 149 R CA -0.494 55.566 56.100 -0.067 0.000 0.920 149 R CB 0.358 30.650 30.300 -0.012 0.000 1.062 149 R HN 0.464 nan 8.270 nan 0.000 0.469 150 M N 5.635 125.116 119.600 -0.197 0.000 2.318 150 M HA 0.310 4.791 4.480 0.001 0.000 0.347 150 M C -0.824 175.495 176.300 0.031 0.000 1.175 150 M CA -0.683 54.458 55.300 -0.264 0.000 1.075 150 M CB 0.989 33.093 32.600 -0.828 0.000 1.614 150 M HN 0.636 nan 8.290 nan 0.000 0.456 151 Y N 0.143 120.378 120.300 -0.108 0.000 2.565 151 Y HA 0.715 5.266 4.550 0.001 0.000 0.330 151 Y C -3.214 172.655 175.900 -0.053 0.000 1.150 151 Y CA -2.185 55.886 58.100 -0.047 0.000 1.055 151 Y CB 0.894 39.326 38.460 -0.046 0.000 1.337 151 Y HN 0.452 nan 8.280 nan 0.000 0.457 152 P HA 0.311 nan 4.420 nan 0.000 0.285 152 P C -1.219 176.089 177.300 0.014 0.000 1.259 152 P CA 0.060 63.120 63.100 -0.067 0.000 0.794 152 P CB 2.182 33.855 31.700 -0.045 0.000 0.940 153 E N 1.876 122.039 120.200 -0.061 0.000 2.388 153 E HA 0.170 4.521 4.350 0.001 0.000 0.289 153 E C -0.993 175.594 176.600 -0.023 0.000 0.944 153 E CA -0.440 55.966 56.400 0.009 0.000 0.792 153 E CB 0.779 30.533 29.700 0.091 0.000 1.239 153 E HN 0.307 nan 8.360 nan 0.000 0.412 154 D N 3.002 123.402 120.400 -0.001 0.000 2.870 154 D HA -0.191 4.449 4.640 0.001 0.000 0.228 154 D C 0.662 176.956 176.300 -0.011 0.000 1.147 154 D CA 1.660 55.658 54.000 -0.004 0.000 0.757 154 D CB -1.494 39.304 40.800 -0.004 0.000 1.091 154 D HN 1.028 nan 8.370 nan 0.000 0.429 155 G N -1.335 107.454 108.800 -0.019 0.000 2.168 155 G HA2 -0.021 3.940 3.960 0.001 0.000 0.257 155 G HA3 -0.021 3.940 3.960 0.001 0.000 0.257 155 G C 0.368 175.254 174.900 -0.024 0.000 0.997 155 G CA 0.993 46.085 45.100 -0.015 0.000 0.708 155 G HN 1.302 nan 8.290 nan 0.000 0.520 156 A N -1.364 121.414 122.820 -0.071 0.000 2.485 156 A HA 0.898 5.219 4.320 0.001 0.000 0.292 156 A C -0.667 176.780 177.584 -0.227 0.000 1.147 156 A CA -0.541 51.444 52.037 -0.087 0.000 0.750 156 A CB 1.637 20.623 19.000 -0.022 0.000 1.331 156 A HN 1.442 nan 8.150 nan 0.000 0.419 157 L N 0.757 121.833 121.223 -0.245 0.000 2.275 157 L HA 0.535 4.876 4.340 0.001 0.000 0.288 157 L C -0.264 176.521 176.870 -0.141 0.000 1.046 157 L CA -0.005 54.666 54.840 -0.281 0.000 0.805 157 L CB 0.560 42.422 42.059 -0.329 0.000 1.193 157 L HN 0.638 nan 8.230 nan 0.000 0.426 158 K N 3.682 123.844 120.400 -0.397 0.000 2.166 158 K HA 0.829 5.150 4.320 0.001 0.000 0.245 158 K C -0.453 175.903 176.600 -0.407 0.000 0.967 158 K CA -0.883 55.109 56.287 -0.493 0.000 0.863 158 K CB 1.945 33.936 32.500 -0.849 0.000 1.107 158 K HN 0.811 nan 8.250 nan 0.000 0.436 159 G N 0.908 109.614 108.800 -0.156 0.000 2.643 159 G HA2 0.335 4.296 3.960 0.001 0.000 0.305 159 G HA3 0.335 4.296 3.960 0.001 0.000 0.305 159 G C -1.529 173.362 174.900 -0.015 0.000 1.387 159 G CA -0.312 44.773 45.100 -0.026 0.000 0.982 159 G HN 0.577 nan 8.290 nan 0.000 0.501 160 E N 2.099 122.324 120.200 0.041 0.000 2.256 160 E HA 0.689 5.039 4.350 0.001 0.000 0.268 160 E C -0.537 176.045 176.600 -0.030 0.000 0.877 160 E CA -0.826 55.594 56.400 0.034 0.000 0.757 160 E CB 1.671 31.454 29.700 0.138 0.000 1.183 160 E HN 0.680 nan 8.360 nan 0.000 0.418 161 M N 2.113 121.672 119.600 -0.069 0.000 2.562 161 M HA 0.430 4.911 4.480 0.001 0.000 0.281 161 M C -1.834 174.404 176.300 -0.103 0.000 1.195 161 M CA -1.087 54.159 55.300 -0.089 0.000 0.888 161 M CB 2.089 34.620 32.600 -0.116 0.000 1.731 161 M HN 0.263 nan 8.290 nan 0.000 0.493 162 K N 2.864 123.211 120.400 -0.088 0.000 2.240 162 K HA 0.688 5.009 4.320 0.001 0.000 0.271 162 K C -1.492 175.070 176.600 -0.063 0.000 1.018 162 K CA -0.346 55.890 56.287 -0.084 0.000 0.874 162 K CB 1.244 33.706 32.500 -0.064 0.000 1.098 162 K HN 0.886 nan 8.250 nan 0.000 0.458 163 M N 3.696 123.266 119.600 -0.050 0.000 2.404 163 M HA 0.414 4.895 4.480 0.001 0.000 0.338 163 M C -0.240 176.230 176.300 0.284 0.000 1.150 163 M CA -0.654 54.684 55.300 0.064 0.000 1.016 163 M CB 1.931 34.441 32.600 -0.150 0.000 1.672 163 M HN 0.323 nan 8.290 nan 0.000 0.448 164 R N 2.784 123.507 120.500 0.371 0.000 2.337 164 R HA 0.544 4.885 4.340 0.001 0.000 0.319 164 R C -1.313 175.203 176.300 0.361 0.000 0.954 164 R CA -0.600 55.678 56.100 0.296 0.000 0.840 164 R CB 1.459 31.798 30.300 0.065 0.000 1.164 164 R HN 0.678 nan 8.270 nan 0.000 0.472 165 L N 4.182 125.475 121.223 0.117 0.000 2.290 165 L HA 0.352 4.693 4.340 0.001 0.000 0.284 165 L C 0.460 177.349 176.870 0.031 0.000 1.078 165 L CA -0.492 54.203 54.840 -0.241 0.000 0.815 165 L CB 0.790 42.563 42.059 -0.476 0.000 1.162 165 L HN 0.384 nan 8.230 nan 0.000 0.435 166 R N 3.351 123.843 120.500 -0.012 0.000 2.491 166 R HA 0.261 4.601 4.340 0.001 0.000 0.283 166 R C -0.845 175.386 176.300 -0.116 0.000 1.072 166 R CA -0.770 55.282 56.100 -0.080 0.000 1.048 166 R CB 0.534 30.800 30.300 -0.057 0.000 0.983 166 R HN 0.278 nan 8.270 nan 0.000 0.450 167 L N 2.979 124.114 121.223 -0.148 0.000 2.307 167 L HA 0.163 4.504 4.340 0.001 0.000 0.282 167 L C 1.311 178.116 176.870 -0.108 0.000 1.051 167 L CA 0.053 54.825 54.840 -0.113 0.000 0.804 167 L CB 1.452 43.458 42.059 -0.089 0.000 1.197 167 L HN 0.547 nan 8.230 nan 0.000 0.431 168 K N 1.653 121.997 120.400 -0.093 0.000 2.173 168 K HA -0.242 4.079 4.320 0.001 0.000 0.207 168 K C 1.609 178.172 176.600 -0.062 0.000 1.046 168 K CA 2.102 58.347 56.287 -0.071 0.000 0.929 168 K CB -0.082 32.379 32.500 -0.065 0.000 0.720 168 K HN 0.932 nan 8.250 nan 0.000 0.453 169 D N -1.685 118.675 120.400 -0.066 0.000 2.078 169 D HA -0.052 4.589 4.640 0.001 0.000 0.193 169 D C 1.539 177.805 176.300 -0.057 0.000 0.990 169 D CA 1.690 55.658 54.000 -0.053 0.000 0.827 169 D CB -0.433 nan 40.800 nan 0.000 0.975 169 D HN 0.397 nan 8.370 nan 0.000 0.451 170 G N -2.441 106.307 108.800 -0.087 0.000 3.578 170 G HA2 0.358 4.319 3.960 0.001 0.000 0.220 170 G HA3 0.358 4.319 3.960 0.001 0.000 0.220 170 G C 0.864 175.659 174.900 -0.175 0.000 0.933 170 G CA 0.552 45.590 45.100 -0.103 0.000 0.847 170 G HN 1.059 nan 8.290 nan 0.000 0.612 171 G N -0.605 108.103 108.800 -0.154 0.000 2.494 171 G HA2 0.582 4.543 3.960 0.001 0.000 0.270 171 G HA3 0.582 4.543 3.960 0.001 0.000 0.270 171 G C -0.667 174.020 174.900 -0.355 0.000 1.423 171 G CA -0.413 44.596 45.100 -0.153 0.000 1.055 171 G HN 0.396 nan 8.290 nan 0.000 0.536 172 H N -2.725 116.387 119.070 0.070 0.000 2.895 172 H HA 0.460 5.016 4.556 0.001 0.000 0.373 172 H C -1.746 173.685 175.328 0.172 0.000 1.174 172 H CA -0.427 55.678 56.048 0.096 0.000 1.144 172 H CB 2.359 32.169 29.762 0.081 0.000 1.793 172 H HN 0.483 nan 8.280 nan 0.000 0.551 173 Y N 1.877 122.268 120.300 0.152 0.000 2.326 173 Y HA 0.345 4.895 4.550 0.001 0.000 0.331 173 Y C -1.355 174.671 175.900 0.211 0.000 0.962 173 Y CA -1.031 57.155 58.100 0.143 0.000 1.167 173 Y CB 0.792 39.301 38.460 0.081 0.000 1.148 173 Y HN 0.623 nan 8.280 nan 0.000 0.463 174 D N 4.134 124.482 120.400 -0.087 0.000 2.277 174 D HA 0.729 5.370 4.640 0.001 0.000 0.250 174 D C -1.004 175.144 176.300 -0.253 0.000 1.032 174 D CA -0.164 53.776 54.000 -0.100 0.000 0.947 174 D CB 1.883 42.662 40.800 -0.034 0.000 1.159 174 D HN 0.688 nan 8.370 nan 0.000 0.460 175 A N 0.985 123.672 122.820 -0.223 0.000 2.455 175 A HA 0.455 4.776 4.320 0.001 0.000 0.300 175 A C -0.906 176.511 177.584 -0.279 0.000 1.040 175 A CA -0.785 50.980 52.037 -0.453 0.000 0.697 175 A CB 1.450 19.877 19.000 -0.955 0.000 1.265 175 A HN 0.313 nan 8.150 nan 0.000 0.407 176 E N 1.449 121.492 120.200 -0.261 0.000 2.146 176 E HA 0.457 4.807 4.350 0.001 0.000 0.282 176 E C -0.894 175.588 176.600 -0.197 0.000 0.989 176 E CA -0.291 56.004 56.400 -0.176 0.000 0.799 176 E CB 1.781 31.406 29.700 -0.125 0.000 1.088 176 E HN 0.337 nan 8.360 nan 0.000 0.397 177 V N 3.249 123.060 119.914 -0.172 0.000 2.495 177 V HA 0.372 4.492 4.120 0.001 0.000 0.298 177 V C -0.107 175.919 176.094 -0.114 0.000 1.031 177 V CA -0.860 61.341 62.300 -0.165 0.000 0.871 177 V CB 1.902 33.600 31.823 -0.207 0.000 0.988 177 V HN 0.420 nan 8.190 nan 0.000 0.432 178 K N 2.545 122.887 120.400 -0.096 0.000 2.426 178 K HA 0.756 5.077 4.320 0.001 0.000 0.254 178 K C -0.850 175.686 176.600 -0.106 0.000 0.936 178 K CA -0.103 56.138 56.287 -0.077 0.000 0.801 178 K CB 1.976 34.446 32.500 -0.049 0.000 1.139 178 K HN 0.783 nan 8.250 nan 0.000 0.424 179 T N 2.202 116.661 114.554 -0.158 0.000 2.893 179 T HA 0.500 4.851 4.350 0.001 0.000 0.293 179 T C -1.038 173.425 174.700 -0.394 0.000 1.027 179 T CA -0.702 61.216 62.100 -0.304 0.000 0.988 179 T CB 1.675 70.228 68.868 -0.524 0.000 1.043 179 T HN 0.502 nan 8.240 nan 0.000 0.461 180 T N 2.798 117.113 114.554 -0.399 0.000 2.792 180 T HA 0.545 4.896 4.350 0.001 0.000 0.280 180 T C -1.320 173.181 174.700 -0.333 0.000 0.990 180 T CA -0.486 61.444 62.100 -0.283 0.000 0.960 180 T CB 0.345 69.139 68.868 -0.122 0.000 0.939 180 T HN 0.433 nan 8.240 nan 0.000 0.439 181 Y N 2.589 122.908 120.300 0.032 0.000 2.328 181 Y HA 0.655 5.206 4.550 0.001 0.000 0.336 181 Y C 0.022 176.033 175.900 0.186 0.000 0.960 181 Y CA -1.188 56.989 58.100 0.128 0.000 1.134 181 Y CB 1.551 39.993 38.460 -0.031 0.000 1.166 181 Y HN 0.498 nan 8.280 nan 0.000 0.464 182 M N 3.546 123.365 119.600 0.364 0.000 2.142 182 M HA 0.797 5.277 4.480 0.001 0.000 0.299 182 M C -0.901 175.549 176.300 0.249 0.000 0.960 182 M CA -0.548 54.933 55.300 0.302 0.000 0.920 182 M CB 1.041 33.744 32.600 0.171 0.000 1.541 182 M HN 0.666 nan 8.290 nan 0.000 0.429 183 A N 4.383 127.280 122.820 0.127 0.000 2.425 183 A HA 0.302 4.623 4.320 0.001 0.000 0.242 183 A C 0.604 178.177 177.584 -0.018 0.000 1.077 183 A CA -0.127 51.840 52.037 -0.117 0.000 0.781 183 A CB 0.324 19.004 19.000 -0.534 0.000 1.020 183 A HN 1.014 nan 8.150 nan 0.000 0.494 184 K N -0.137 120.232 120.400 -0.050 0.000 2.283 184 K HA -0.026 4.294 4.320 0.001 0.000 0.202 184 K C 0.175 176.758 176.600 -0.028 0.000 1.048 184 K CA 1.085 57.354 56.287 -0.031 0.000 0.948 184 K CB 0.034 32.505 32.500 -0.048 0.000 0.742 184 K HN 0.408 nan 8.250 nan 0.000 0.458 185 K N -0.001 120.368 120.400 -0.052 0.000 2.385 185 K HA 0.259 4.580 4.320 0.001 0.000 0.248 185 K C -2.682 173.906 176.600 -0.021 0.000 0.955 185 K CA -2.565 53.704 56.287 -0.030 0.000 0.816 185 K CB 1.308 33.786 32.500 -0.036 0.000 1.250 185 K HN -0.259 nan 8.250 nan 0.000 0.434 186 P HA 0.028 nan 4.420 nan 0.000 0.230 186 P C 0.363 177.701 177.300 0.063 0.000 1.791 186 P CA -0.367 62.770 63.100 0.062 0.000 1.020 186 P CB -0.467 31.266 31.700 0.056 0.000 1.977 187 V N -0.283 119.643 119.914 0.020 0.000 3.096 187 V HA 0.082 4.203 4.120 0.001 0.000 0.306 187 V C 0.666 176.868 176.094 0.180 0.000 1.088 187 V CA -0.694 61.611 62.300 0.009 0.000 1.129 187 V CB -0.015 31.719 31.823 -0.149 0.000 1.014 187 V HN 0.324 nan 8.190 nan 0.000 0.486 188 Q N 1.715 121.597 119.800 0.136 0.000 2.239 188 Q HA 0.234 4.575 4.340 0.001 0.000 0.286 188 Q C -0.617 175.509 176.000 0.209 0.000 1.102 188 Q CA -0.064 55.822 55.803 0.139 0.000 0.936 188 Q CB 0.224 29.003 28.738 0.068 0.000 1.127 188 Q HN 0.765 nan 8.270 nan 0.000 0.380 189 L N 7.568 128.838 121.223 0.077 0.000 2.417 189 L HA 0.362 4.703 4.340 0.001 0.000 0.268 189 L C -1.716 175.113 176.870 -0.069 0.000 1.158 189 L CA -1.599 53.152 54.840 -0.149 0.000 0.819 189 L CB 0.495 42.407 42.059 -0.245 0.000 1.112 189 L HN 0.693 nan 8.230 nan 0.000 0.458 190 P HA 0.270 nan 4.420 nan 0.000 0.297 190 P C -0.377 176.932 177.300 0.015 0.000 1.307 190 P CA -0.439 62.640 63.100 -0.035 0.000 0.773 190 P CB 0.834 32.499 31.700 -0.057 0.000 1.265 191 G N -1.186 107.645 108.800 0.052 0.000 2.525 191 G HA2 0.508 4.468 3.960 0.001 0.000 0.287 191 G HA3 0.508 4.468 3.960 0.001 0.000 0.287 191 G C -0.522 174.502 174.900 0.206 0.000 1.350 191 G CA -0.483 44.676 45.100 0.099 0.000 1.039 191 G HN 0.634 nan 8.290 nan 0.000 0.513 192 A N -0.919 122.019 122.820 0.196 0.000 2.407 192 A HA 0.648 4.969 4.320 0.001 0.000 0.248 192 A C -0.411 177.370 177.584 0.329 0.000 1.082 192 A CA 0.265 52.441 52.037 0.232 0.000 0.785 192 A CB -0.303 18.779 19.000 0.137 0.000 1.020 192 A HN 1.545 nan 8.150 nan 0.000 0.489 193 Y N -1.318 119.005 120.300 0.037 0.000 2.895 193 Y HA 0.748 5.299 4.550 0.001 0.000 0.339 193 Y C -0.970 174.916 175.900 -0.023 0.000 1.363 193 Y CA -1.363 56.737 58.100 -0.000 0.000 1.085 193 Y CB 0.817 39.238 38.460 -0.065 0.000 1.500 193 Y HN 0.524 nan 8.280 nan 0.000 0.442 194 K N 0.345 120.678 120.400 -0.112 0.000 2.375 194 K HA 0.725 5.046 4.320 0.001 0.000 0.249 194 K C -1.647 174.820 176.600 -0.221 0.000 0.942 194 K CA -0.850 55.302 56.287 -0.224 0.000 0.806 194 K CB 2.506 34.957 32.500 -0.081 0.000 1.227 194 K HN 0.738 nan 8.250 nan 0.000 0.430 195 T N 1.743 116.138 114.554 -0.266 0.000 2.809 195 T HA 0.292 4.643 4.350 0.001 0.000 0.284 195 T C -1.365 173.247 174.700 -0.146 0.000 0.992 195 T CA -0.906 61.073 62.100 -0.201 0.000 0.957 195 T CB 0.776 69.493 68.868 -0.252 0.000 0.942 195 T HN 0.373 nan 8.240 nan 0.000 0.439 196 D N 3.225 123.564 120.400 -0.101 0.000 2.249 196 D HA 0.510 5.151 4.640 0.001 0.000 0.246 196 D C -0.159 176.097 176.300 -0.073 0.000 1.114 196 D CA -0.150 53.807 54.000 -0.072 0.000 0.854 196 D CB 1.471 42.247 40.800 -0.040 0.000 1.132 196 D HN 0.400 nan 8.370 nan 0.000 0.461 197 I N 1.303 121.829 120.570 -0.073 0.000 2.647 197 I HA 0.331 4.501 4.170 0.001 0.000 0.295 197 I C -0.130 175.963 176.117 -0.040 0.000 1.078 197 I CA -0.782 60.471 61.300 -0.079 0.000 1.048 197 I CB 2.395 40.320 38.000 -0.125 0.000 1.239 197 I HN -0.025 nan 8.210 nan 0.000 0.421 198 K N 6.431 126.816 120.400 -0.025 0.000 2.541 198 K HA 0.625 4.946 4.320 0.001 0.000 0.250 198 K C -2.005 174.612 176.600 0.028 0.000 0.950 198 K CA -0.539 55.769 56.287 0.035 0.000 0.805 198 K CB 2.010 34.560 32.500 0.085 0.000 1.166 198 K HN 0.633 nan 8.250 nan 0.000 0.430 199 L N 3.859 125.134 121.223 0.086 0.000 2.322 199 L HA 0.553 4.894 4.340 0.001 0.000 0.281 199 L C -1.440 175.571 176.870 0.234 0.000 1.014 199 L CA -0.473 54.439 54.840 0.120 0.000 0.815 199 L CB 1.363 43.489 42.059 0.112 0.000 1.247 199 L HN 0.713 nan 8.230 nan 0.000 0.421 200 D N 5.385 125.942 120.400 0.261 0.000 2.619 200 D HA 0.399 5.040 4.640 0.001 0.000 0.241 200 D C -0.581 175.884 176.300 0.275 0.000 1.087 200 D CA -0.258 53.909 54.000 0.278 0.000 0.851 200 D CB 2.871 43.849 40.800 0.296 0.000 1.474 200 D HN 0.232 nan 8.370 nan 0.000 0.478 201 I N 2.058 122.779 120.570 0.252 0.000 2.312 201 I HA 0.069 4.239 4.170 0.001 0.000 0.291 201 I C 1.799 178.021 176.117 0.175 0.000 1.031 201 I CA -0.086 61.350 61.300 0.227 0.000 1.293 201 I CB 0.559 38.700 38.000 0.234 0.000 1.403 201 I HN 0.401 nan 8.210 nan 0.000 0.484 202 T N 1.036 115.673 114.554 0.138 0.000 3.044 202 T HA 0.149 4.500 4.350 0.001 0.000 0.250 202 T C 0.678 175.390 174.700 0.021 0.000 1.081 202 T CA -0.050 62.099 62.100 0.082 0.000 1.040 202 T CB 0.318 69.231 68.868 0.076 0.000 0.962 202 T HN 0.497 nan 8.240 nan 0.000 0.506 203 S N 0.500 116.203 115.700 0.006 0.000 2.565 203 S HA 0.551 5.022 4.470 0.001 0.000 0.274 203 S C -1.940 172.573 174.600 -0.145 0.000 1.144 203 S CA -0.757 57.378 58.200 -0.108 0.000 0.849 203 S CB 1.126 64.264 63.200 -0.103 0.000 1.103 203 S HN 0.960 nan 8.310 nan 0.000 0.455 204 H N 0.225 119.104 119.070 -0.319 0.000 3.043 204 H HA 0.565 5.122 4.556 0.001 0.000 0.317 204 H C -0.946 174.110 175.328 -0.454 0.000 1.321 204 H CA -1.001 54.742 56.048 -0.509 0.000 1.243 204 H CB -0.094 29.097 29.762 -0.952 0.000 1.924 204 H HN 0.617 nan 8.280 nan 0.000 0.527 205 N N 0.355 118.852 118.700 -0.338 0.000 2.408 205 N HA 0.065 4.806 4.740 0.001 0.000 0.260 205 N C 1.015 176.422 175.510 -0.170 0.000 1.242 205 N CA -0.161 52.741 53.050 -0.247 0.000 0.959 205 N CB 0.923 39.319 38.487 -0.152 0.000 1.201 205 N HN 0.998 nan 8.380 nan 0.000 0.511 206 E N -0.644 119.498 120.200 -0.096 0.000 2.097 206 E HA -0.293 4.057 4.350 0.001 0.000 0.196 206 E C 0.221 176.880 176.600 0.099 0.000 1.000 206 E CA 1.912 58.316 56.400 0.006 0.000 0.804 206 E CB -0.175 29.523 29.700 -0.003 0.000 0.740 206 E HN 0.778 nan 8.360 nan 0.000 0.454 207 D N -1.343 119.097 120.400 0.066 0.000 2.342 207 D HA -0.118 4.523 4.640 0.001 0.000 0.221 207 D C -0.430 175.983 176.300 0.187 0.000 1.101 207 D CA -0.400 53.668 54.000 0.114 0.000 0.837 207 D CB -0.560 40.261 40.800 0.036 0.000 0.938 207 D HN 0.330 nan 8.370 nan 0.000 0.508 208 Y N 0.175 120.430 120.300 -0.075 0.000 3.491 208 Y HA -0.289 4.261 4.550 0.001 0.000 0.215 208 Y C 1.600 177.400 175.900 -0.166 0.000 1.219 208 Y CA 0.933 58.929 58.100 -0.174 0.000 1.485 208 Y CB -2.687 35.643 38.460 -0.217 0.000 1.450 208 Y HN 0.304 nan 8.280 nan 0.000 0.603 209 T N -3.452 111.095 114.554 -0.012 0.000 3.067 209 T HA 0.338 4.688 4.350 0.001 0.000 0.257 209 T C 0.517 175.191 174.700 -0.042 0.000 1.105 209 T CA 0.506 62.610 62.100 0.007 0.000 1.104 209 T CB 0.589 69.471 68.868 0.022 0.000 0.925 209 T HN 0.313 nan 8.240 nan 0.000 0.498 210 I N 1.575 122.069 120.570 -0.126 0.000 2.466 210 I HA 0.614 4.785 4.170 0.001 0.000 0.289 210 I C -1.237 174.717 176.117 -0.273 0.000 1.026 210 I CA -1.190 60.020 61.300 -0.150 0.000 1.078 210 I CB 2.480 40.417 38.000 -0.105 0.000 1.249 210 I HN -0.101 nan 8.210 nan 0.000 0.429 211 V N 4.931 124.657 119.914 -0.313 0.000 3.120 211 V HA 0.462 4.583 4.120 0.001 0.000 0.303 211 V C -0.848 175.132 176.094 -0.189 0.000 1.238 211 V CA -0.753 61.304 62.300 -0.405 0.000 1.008 211 V CB 2.670 33.869 31.823 -1.040 0.000 1.064 211 V HN 0.671 nan 8.190 nan 0.000 0.434 212 E N 2.264 122.405 120.200 -0.098 0.000 2.293 212 E HA 0.675 5.026 4.350 0.001 0.000 0.270 212 E C -1.461 175.198 176.600 0.098 0.000 0.879 212 E CA -0.754 55.658 56.400 0.019 0.000 0.756 212 E CB 2.735 32.439 29.700 0.006 0.000 1.208 212 E HN 0.777 nan 8.360 nan 0.000 0.428 213 Q N 1.712 121.618 119.800 0.176 0.000 2.421 213 Q HA 0.527 4.868 4.340 0.001 0.000 0.280 213 Q C -1.548 174.610 176.000 0.264 0.000 1.085 213 Q CA -1.087 54.860 55.803 0.239 0.000 0.807 213 Q CB 2.241 31.160 28.738 0.302 0.000 1.405 213 Q HN 0.587 nan 8.270 nan 0.000 0.419 214 Y N 0.085 120.464 120.300 0.131 0.000 2.499 214 Y HA 0.621 5.172 4.550 0.001 0.000 0.347 214 Y C -1.482 174.480 175.900 0.104 0.000 0.987 214 Y CA -0.751 57.412 58.100 0.105 0.000 1.044 214 Y CB 2.492 41.005 38.460 0.088 0.000 1.245 214 Y HN 0.925 nan 8.280 nan 0.000 0.461 215 E N 4.756 124.466 120.200 -0.817 0.000 2.335 215 E HA 0.386 4.737 4.350 0.001 0.000 0.280 215 E C -1.916 174.246 176.600 -0.730 0.000 0.918 215 E CA -0.982 55.065 56.400 -0.589 0.000 0.765 215 E CB 1.663 31.220 29.700 -0.239 0.000 1.218 215 E HN 0.788 nan 8.360 nan 0.000 0.425 216 R N 2.724 122.950 120.500 -0.456 0.000 2.534 216 R HA 0.829 5.170 4.340 0.001 0.000 0.301 216 R C -1.891 174.346 176.300 -0.105 0.000 0.961 216 R CA -0.370 55.599 56.100 -0.218 0.000 0.871 216 R CB 1.845 32.121 30.300 -0.040 0.000 1.170 216 R HN 0.412 nan 8.270 nan 0.000 0.446 217 A N 3.329 126.110 122.820 -0.065 0.000 2.455 217 A HA 0.511 4.832 4.320 0.001 0.000 0.300 217 A C -1.528 176.025 177.584 -0.052 0.000 1.040 217 A CA -0.661 51.335 52.037 -0.067 0.000 0.697 217 A CB 1.875 20.823 19.000 -0.087 0.000 1.265 217 A HN 0.820 nan 8.150 nan 0.000 0.407 218 E N 1.603 121.757 120.200 -0.077 0.000 2.291 218 E HA 0.535 4.885 4.350 0.001 0.000 0.276 218 E C -0.087 176.424 176.600 -0.148 0.000 0.896 218 E CA -0.538 55.803 56.400 -0.097 0.000 0.774 218 E CB 1.718 31.392 29.700 -0.044 0.000 1.227 218 E HN 1.002 nan 8.360 nan 0.000 0.413 219 G N 3.166 111.797 108.800 -0.282 0.000 2.395 219 G HA2 0.569 4.529 3.960 0.001 0.000 0.283 219 G HA3 0.569 4.529 3.960 0.001 0.000 0.283 219 G C -0.669 174.152 174.900 -0.132 0.000 1.178 219 G CA -0.471 44.512 45.100 -0.194 0.000 0.837 219 G HN 0.621 nan 8.290 nan 0.000 0.518 220 R N 0.440 120.937 120.500 -0.005 0.000 2.710 220 R HA 0.356 4.697 4.340 0.001 0.000 0.270 220 R C -0.904 175.383 176.300 -0.021 0.000 1.021 220 R CA -1.053 55.004 56.100 -0.071 0.000 0.889 220 R CB 0.937 31.228 30.300 -0.015 0.000 1.243 220 R HN 0.506 nan 8.270 nan 0.000 0.464 221 H N 0.870 119.979 119.070 0.065 0.000 2.948 221 H HA 0.102 4.658 4.556 0.001 0.000 0.351 221 H C 0.234 175.601 175.328 0.064 0.000 1.079 221 H CA 0.878 56.972 56.048 0.076 0.000 1.407 221 H CB 0.893 30.677 29.762 0.036 0.000 1.373 221 H HN 0.747 nan 8.280 nan 0.000 0.605 222 S N 0.000 115.815 115.700 0.192 0.000 2.498 222 S HA 0.000 4.471 4.470 0.001 0.000 0.327 222 S CA 0.000 58.259 58.200 0.099 0.000 1.107 222 S CB 0.000 63.236 63.200 0.059 0.000 0.593 222 S HN 0.000 nan 8.310 nan 0.000 0.517