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_H 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 0.000 175.545 175.510 0.058 0.000 1.280 6 N CA 0.000 53.086 53.050 0.061 0.000 0.885 6 N CB 0.000 38.514 38.487 0.046 0.000 1.341 7 V N 0.493 120.447 119.914 0.066 0.000 2.951 7 V HA 0.385 4.505 4.120 -0.000 0.000 0.255 7 V C 1.151 177.233 176.094 -0.021 0.000 1.088 7 V CA 0.580 62.899 62.300 0.031 0.000 1.109 7 V CB -0.312 31.548 31.823 0.061 0.000 0.724 7 V HN 0.131 nan 8.190 nan 0.000 0.471 8 I N 2.054 122.647 120.570 0.038 0.000 2.291 8 I HA 0.305 4.475 4.170 -0.000 0.000 0.292 8 I C 0.417 176.634 176.117 0.167 0.000 1.064 8 I CA -0.110 61.200 61.300 0.016 0.000 1.269 8 I CB 0.681 38.699 38.000 0.031 0.000 1.418 8 I HN 0.179 nan 8.210 nan 0.000 0.485 9 K N 4.393 124.844 120.400 0.085 0.000 2.117 9 K HA 0.128 4.448 4.320 -0.000 0.000 0.240 9 K C 1.118 177.894 176.600 0.294 0.000 1.031 9 K CA -0.476 55.906 56.287 0.159 0.000 0.909 9 K CB 0.765 33.317 32.500 0.086 0.000 1.097 9 K HN 0.581 nan 8.250 nan 0.000 0.492 10 E N 0.122 120.491 120.200 0.281 0.000 2.265 10 E HA -0.165 4.185 4.350 -0.000 0.000 0.196 10 E C -0.148 176.686 176.600 0.390 0.000 0.996 10 E CA 1.137 57.748 56.400 0.351 0.000 0.832 10 E CB -0.052 29.783 29.700 0.225 0.000 0.756 10 E HN 0.343 nan 8.360 nan 0.000 0.491 11 F N 1.047 121.095 119.950 0.164 0.000 2.539 11 F HA 0.513 5.040 4.527 0.000 0.000 0.318 11 F C -1.356 174.519 175.800 0.125 0.000 1.135 11 F CA -1.256 56.842 58.000 0.163 0.000 0.915 11 F CB 1.657 40.729 39.000 0.120 0.000 1.176 11 F HN -0.200 nan 8.300 nan 0.000 0.440 12 M N 6.126 125.470 119.600 -0.427 0.000 2.386 12 M HA 0.475 4.955 4.480 -0.000 0.000 0.293 12 M C -0.717 175.398 176.300 -0.307 0.000 1.120 12 M CA -0.479 54.620 55.300 -0.336 0.000 0.909 12 M CB 2.825 35.295 32.600 -0.218 0.000 1.661 12 M HN 0.639 nan 8.290 nan 0.000 0.452 13 R N 1.606 121.960 120.500 -0.243 0.000 2.674 13 R HA 0.873 5.213 4.340 -0.000 0.000 0.266 13 R C -1.035 175.353 176.300 0.147 0.000 1.016 13 R CA -0.489 55.547 56.100 -0.106 0.000 1.062 13 R CB 1.868 32.096 30.300 -0.121 0.000 1.142 13 R HN 0.632 nan 8.270 nan 0.000 0.517 14 F N -1.792 118.160 119.950 0.002 0.000 2.626 14 F HA 0.605 5.132 4.527 -0.000 0.000 0.311 14 F C -1.323 174.445 175.800 -0.054 0.000 1.088 14 F CA -1.251 56.720 58.000 -0.049 0.000 0.949 14 F CB 1.556 40.467 39.000 -0.148 0.000 1.322 14 F HN 0.116 nan 8.300 nan 0.000 0.461 15 K N 2.139 122.667 120.400 0.213 0.000 2.345 15 K HA 0.723 5.042 4.320 -0.000 0.000 0.255 15 K C -1.811 174.963 176.600 0.291 0.000 0.934 15 K CA -1.171 55.217 56.287 0.168 0.000 0.801 15 K CB 2.825 35.385 32.500 0.100 0.000 1.137 15 K HN 0.655 nan 8.250 nan 0.000 0.424 16 V N 3.006 123.131 119.914 0.351 0.000 2.789 16 V HA 0.579 4.699 4.120 -0.000 0.000 0.311 16 V C -1.437 174.861 176.094 0.340 0.000 1.073 16 V CA -0.737 61.835 62.300 0.453 0.000 0.921 16 V CB 1.939 34.202 31.823 0.734 0.000 1.009 16 V HN 0.801 nan 8.190 nan 0.000 0.426 17 R N 5.967 126.661 120.500 0.323 0.000 2.574 17 R HA 0.665 5.005 4.340 -0.000 0.000 0.288 17 R C -1.481 174.975 176.300 0.260 0.000 1.004 17 R CA -0.646 55.608 56.100 0.256 0.000 0.895 17 R CB 1.929 32.329 30.300 0.168 0.000 1.191 17 R HN 0.841 nan 8.270 nan 0.000 0.444 18 M N 3.475 123.245 119.600 0.282 0.000 2.326 18 M HA 0.389 4.869 4.480 -0.000 0.000 0.306 18 M C -1.467 174.893 176.300 0.099 0.000 1.054 18 M CA -0.424 55.005 55.300 0.214 0.000 0.922 18 M CB 2.139 34.942 32.600 0.339 0.000 1.632 18 M HN 0.630 nan 8.290 nan 0.000 0.436 19 E N 3.217 123.408 120.200 -0.016 0.000 2.145 19 E HA 0.589 4.939 4.350 -0.000 0.000 0.262 19 E C -0.636 175.806 176.600 -0.264 0.000 0.883 19 E CA -0.553 55.774 56.400 -0.123 0.000 0.748 19 E CB 2.085 31.742 29.700 -0.071 0.000 1.140 19 E HN 0.885 nan 8.360 nan 0.000 0.417 20 G N 1.305 109.700 108.800 -0.675 0.000 2.733 20 G HA2 0.677 4.637 3.960 -0.000 0.000 0.288 20 G HA3 0.677 4.637 3.960 -0.000 0.000 0.288 20 G C -0.903 173.474 174.900 -0.871 0.000 1.373 20 G CA -0.465 44.135 45.100 -0.833 0.000 0.895 20 G HN 0.271 nan 8.290 nan 0.000 0.479 21 T N -0.340 114.060 114.554 -0.257 0.000 3.071 21 T HA 0.528 4.878 4.350 -0.000 0.000 0.311 21 T C -1.148 173.695 174.700 0.238 0.000 1.042 21 T CA -0.339 61.784 62.100 0.039 0.000 1.028 21 T CB 1.766 70.636 68.868 0.002 0.000 1.068 21 T HN 0.508 nan 8.240 nan 0.000 0.451 22 V N 3.642 123.710 119.914 0.257 0.000 2.525 22 V HA 0.419 4.539 4.120 -0.000 0.000 0.299 22 V C 0.000 176.131 176.094 0.061 0.000 1.034 22 V CA -1.057 61.262 62.300 0.032 0.000 0.863 22 V CB 1.457 32.877 31.823 -0.672 0.000 0.999 22 V HN 0.989 nan 8.190 nan 0.000 0.423 23 N N 3.959 122.726 118.700 0.111 0.000 2.716 23 N HA -0.220 4.520 4.740 -0.000 0.000 0.250 23 N C 1.189 176.770 175.510 0.119 0.000 1.033 23 N CA 1.959 55.077 53.050 0.113 0.000 0.727 23 N CB -1.002 37.554 38.487 0.114 0.000 0.950 23 N HN 1.516 nan 8.380 nan 0.000 0.541 24 G N -1.648 107.221 108.800 0.114 0.000 2.253 24 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.251 24 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.251 24 G C -0.049 174.942 174.900 0.152 0.000 0.998 24 G CA 0.505 45.669 45.100 0.107 0.000 0.621 24 G HN 0.825 nan 8.290 nan 0.000 0.524 25 H N 2.329 121.483 119.070 0.141 0.000 2.944 25 H HA 0.552 5.108 4.556 -0.000 0.000 0.278 25 H C 0.456 175.972 175.328 0.313 0.000 1.083 25 H CA 0.064 56.245 56.048 0.221 0.000 1.479 25 H CB 0.289 30.219 29.762 0.279 0.000 1.486 25 H HN 0.469 nan 8.280 nan 0.000 0.493 26 E N 5.231 125.395 120.200 -0.060 0.000 2.331 26 E HA 0.284 4.634 4.350 -0.000 0.000 0.272 26 E C -0.806 175.860 176.600 0.110 0.000 1.036 26 E CA -0.430 55.961 56.400 -0.015 0.000 0.864 26 E CB 1.200 30.856 29.700 -0.073 0.000 1.035 26 E HN 0.526 nan 8.360 nan 0.000 0.408 27 F N -1.066 118.928 119.950 0.074 0.000 2.686 27 F HA 0.592 5.119 4.527 -0.000 0.000 0.311 27 F C -1.054 174.822 175.800 0.127 0.000 1.128 27 F CA -1.114 56.967 58.000 0.135 0.000 0.946 27 F CB 1.510 40.677 39.000 0.278 0.000 1.336 27 F HN 0.205 nan 8.300 nan 0.000 0.457 28 E N 1.696 122.088 120.200 0.321 0.000 2.275 28 E HA 0.657 5.007 4.350 -0.000 0.000 0.270 28 E C -1.570 175.227 176.600 0.329 0.000 0.882 28 E CA -0.642 55.891 56.400 0.221 0.000 0.758 28 E CB 3.095 32.871 29.700 0.128 0.000 1.195 28 E HN 0.614 nan 8.360 nan 0.000 0.419 29 I N 2.040 122.817 120.570 0.345 0.000 2.545 29 I HA 0.358 4.528 4.170 -0.000 0.000 0.292 29 I C -0.364 175.912 176.117 0.265 0.000 1.040 29 I CA -0.575 60.936 61.300 0.351 0.000 1.068 29 I CB 1.980 40.287 38.000 0.511 0.000 1.251 29 I HN 0.363 nan 8.210 nan 0.000 0.424 30 E N 3.089 123.400 120.200 0.185 0.000 2.288 30 E HA 0.774 5.124 4.350 -0.000 0.000 0.268 30 E C -0.661 175.991 176.600 0.087 0.000 0.885 30 E CA -0.831 55.655 56.400 0.143 0.000 0.767 30 E CB 2.935 32.699 29.700 0.107 0.000 1.220 30 E HN 0.799 nan 8.360 nan 0.000 0.427 31 G N 1.341 110.196 108.800 0.092 0.000 2.646 31 G HA2 0.441 4.401 3.960 -0.000 0.000 0.291 31 G HA3 0.441 4.401 3.960 -0.000 0.000 0.291 31 G C -1.408 173.505 174.900 0.022 0.000 1.445 31 G CA -0.557 44.561 45.100 0.029 0.000 0.814 31 G HN 0.380 nan 8.290 nan 0.000 0.495 32 E N -0.953 119.200 120.200 -0.077 0.000 2.272 32 E HA 0.627 4.977 4.350 -0.000 0.000 0.269 32 E C -0.309 176.047 176.600 -0.408 0.000 0.877 32 E CA -0.861 55.431 56.400 -0.181 0.000 0.755 32 E CB 2.618 32.250 29.700 -0.114 0.000 1.192 32 E HN 0.763 nan 8.360 nan 0.000 0.422 33 G N 1.558 109.840 108.800 -0.863 0.000 2.680 33 G HA2 0.661 4.621 3.960 -0.000 0.000 0.290 33 G HA3 0.661 4.621 3.960 -0.000 0.000 0.290 33 G C -1.311 173.065 174.900 -0.873 0.000 1.355 33 G CA -0.616 43.732 45.100 -1.252 0.000 0.903 33 G HN 0.557 nan 8.290 nan 0.000 0.474 34 E N -1.499 118.408 120.200 -0.488 0.000 2.423 34 E HA 0.750 5.100 4.350 -0.000 0.000 0.280 34 E C -0.373 176.178 176.600 -0.082 0.000 1.030 34 E CA -0.930 55.340 56.400 -0.217 0.000 0.812 34 E CB 1.970 31.626 29.700 -0.073 0.000 1.313 34 E HN 1.536 nan 8.360 nan 0.000 0.456 35 G N 0.356 109.133 108.800 -0.038 0.000 2.320 35 G HA2 0.338 4.298 3.960 -0.000 0.000 0.296 35 G HA3 0.338 4.298 3.960 -0.000 0.000 0.296 35 G C -1.627 173.518 174.900 0.408 0.000 1.306 35 G CA -1.123 44.100 45.100 0.205 0.000 0.836 35 G HN 0.362 nan 8.290 nan 0.000 0.517 36 R N 0.980 121.778 120.500 0.498 0.000 2.310 36 R HA 0.325 4.665 4.340 -0.000 0.000 0.316 36 R C -2.000 174.529 176.300 0.382 0.000 1.004 36 R CA -1.594 54.777 56.100 0.451 0.000 0.900 36 R CB 2.315 32.880 30.300 0.441 0.000 1.152 36 R HN 0.191 nan 8.270 nan 0.000 0.513 37 P HA -0.180 nan 4.420 nan 0.000 0.216 37 P C 0.191 177.329 177.300 -0.270 0.000 1.150 37 P CA 1.448 64.421 63.100 -0.212 0.000 0.843 37 P CB 0.137 31.471 31.700 -0.610 0.000 0.787 38 Y N -1.339 119.022 120.300 0.103 0.000 2.466 38 Y HA 0.094 4.644 4.550 0.000 0.000 0.272 38 Y C 1.845 177.793 175.900 0.081 0.000 1.169 38 Y CA 0.217 58.365 58.100 0.081 0.000 1.285 38 Y CB -0.066 38.437 38.460 0.072 0.000 1.078 38 Y HN -0.056 nan 8.280 nan 0.000 0.523 39 E N -0.865 119.456 120.200 0.202 0.000 2.490 39 E HA 0.201 4.551 4.350 -0.000 0.000 0.209 39 E C 1.559 178.089 176.600 -0.117 0.000 0.971 39 E CA 0.630 57.103 56.400 0.122 0.000 0.988 39 E CB 0.673 30.537 29.700 0.274 0.000 1.029 39 E HN 0.330 nan 8.360 nan 0.000 0.496 40 G N 2.254 111.020 108.800 -0.057 0.000 2.160 40 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.244 40 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.244 40 G C -0.138 174.623 174.900 -0.230 0.000 1.022 40 G CA 0.154 45.168 45.100 -0.143 0.000 0.741 40 G HN 0.241 nan 8.290 nan 0.000 0.508 41 H N 0.049 119.223 119.070 0.173 0.000 2.538 41 H HA 0.596 5.152 4.556 -0.000 0.000 0.353 41 H C 0.280 175.679 175.328 0.118 0.000 1.109 41 H CA -0.056 56.098 56.048 0.176 0.000 1.192 41 H CB 1.761 31.709 29.762 0.309 0.000 1.555 41 H HN 0.709 nan 8.280 nan 0.000 0.518 42 N N -0.130 118.634 118.700 0.107 0.000 2.504 42 N HA 0.366 5.106 4.740 -0.000 0.000 0.268 42 N C -1.279 174.267 175.510 0.061 0.000 1.184 42 N CA -0.778 52.250 53.050 -0.036 0.000 0.875 42 N CB 2.259 40.456 38.487 -0.483 0.000 1.630 42 N HN 0.490 nan 8.380 nan 0.000 0.486 43 T N -1.537 113.074 114.554 0.095 0.000 2.916 43 T HA 0.781 5.131 4.350 -0.000 0.000 0.292 43 T C -1.069 173.643 174.700 0.020 0.000 1.055 43 T CA -0.862 61.317 62.100 0.132 0.000 1.009 43 T CB 1.726 70.689 68.868 0.158 0.000 1.118 43 T HN 0.666 nan 8.240 nan 0.000 0.497 44 V N 0.574 120.520 119.914 0.055 0.000 2.891 44 V HA 0.675 4.795 4.120 -0.000 0.000 0.304 44 V C -1.543 174.547 176.094 -0.006 0.000 1.171 44 V CA -0.867 61.420 62.300 -0.022 0.000 0.943 44 V CB 2.113 34.047 31.823 0.185 0.000 1.037 44 V HN 1.161 nan 8.190 nan 0.000 0.427 45 K N 6.553 126.909 120.400 -0.073 0.000 2.307 45 K HA 0.676 4.996 4.320 -0.000 0.000 0.263 45 K C -1.580 174.968 176.600 -0.087 0.000 0.973 45 K CA -0.673 55.573 56.287 -0.068 0.000 0.846 45 K CB 1.189 33.648 32.500 -0.069 0.000 1.100 45 K HN 0.544 nan 8.250 nan 0.000 0.438 46 L N 3.253 124.410 121.223 -0.110 0.000 2.330 46 L HA 0.556 4.896 4.340 -0.000 0.000 0.271 46 L C -0.500 176.317 176.870 -0.088 0.000 1.013 46 L CA -0.609 54.161 54.840 -0.116 0.000 0.816 46 L CB 1.379 43.355 42.059 -0.138 0.000 1.287 46 L HN 0.702 nan 8.230 nan 0.000 0.435 47 K N 0.946 121.340 120.400 -0.011 0.000 2.565 47 K HA 0.476 4.796 4.320 -0.000 0.000 0.249 47 K C -1.496 175.163 176.600 0.098 0.000 0.958 47 K CA -0.507 55.786 56.287 0.011 0.000 0.806 47 K CB 2.066 34.570 32.500 0.006 0.000 1.194 47 K HN 0.312 nan 8.250 nan 0.000 0.434 48 V N 4.584 124.568 119.914 0.118 0.000 2.397 48 V HA 0.015 4.135 4.120 -0.000 0.000 0.262 48 V C 1.395 177.576 176.094 0.145 0.000 1.047 48 V CA 0.201 62.617 62.300 0.194 0.000 1.003 48 V CB 0.406 32.349 31.823 0.200 0.000 1.037 48 V HN 1.018 nan 8.190 nan 0.000 0.480 49 T N 1.496 116.144 114.554 0.156 0.000 3.014 49 T HA 0.105 4.455 4.350 -0.000 0.000 0.263 49 T C 0.602 175.372 174.700 0.117 0.000 1.078 49 T CA 0.358 62.529 62.100 0.117 0.000 1.135 49 T CB 0.386 69.317 68.868 0.105 0.000 0.895 49 T HN 0.486 nan 8.240 nan 0.000 0.480 50 K N -0.376 120.118 120.400 0.156 0.000 2.498 50 K HA 0.489 4.808 4.320 -0.000 0.000 0.254 50 K C 0.132 176.856 176.600 0.207 0.000 0.933 50 K CA -0.129 56.244 56.287 0.143 0.000 0.806 50 K CB 1.483 34.048 32.500 0.108 0.000 1.301 50 K HN 0.210 nan 8.250 nan 0.000 0.432 51 G N 1.515 110.422 108.800 0.178 0.000 2.132 51 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.234 51 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.234 51 G C 0.188 175.291 174.900 0.339 0.000 0.989 51 G CA -0.123 45.127 45.100 0.249 0.000 0.676 51 G HN 0.846 nan 8.290 nan 0.000 0.522 52 G N 0.512 109.435 108.800 0.206 0.000 2.395 52 G HA2 0.701 4.661 3.960 -0.000 0.000 0.283 52 G HA3 0.701 4.661 3.960 -0.000 0.000 0.283 52 G C -1.089 173.872 174.900 0.101 0.000 1.178 52 G CA -0.412 44.771 45.100 0.138 0.000 0.837 52 G HN 0.350 nan 8.290 nan 0.000 0.518 53 P HA 0.301 nan 4.420 nan 0.000 0.281 53 P C -0.293 176.959 177.300 -0.080 0.000 1.249 53 P CA -0.549 62.549 63.100 -0.003 0.000 0.810 53 P CB 1.532 33.221 31.700 -0.018 0.000 1.008 54 L N 4.103 125.205 121.223 -0.201 0.000 2.410 54 L HA 0.150 4.490 4.340 -0.000 0.000 0.273 54 L C -1.027 175.527 176.870 -0.528 0.000 1.144 54 L CA -1.323 53.212 54.840 -0.509 0.000 0.863 54 L CB 0.486 42.002 42.059 -0.904 0.000 1.140 54 L HN 0.320 nan 8.230 nan 0.000 0.463 55 P HA 0.034 nan 4.420 nan 0.000 0.255 55 P C -0.585 176.621 177.300 -0.156 0.000 1.301 55 P CA 0.287 63.230 63.100 -0.262 0.000 0.817 55 P CB -0.148 31.423 31.700 -0.214 0.000 1.259 56 F N -2.071 117.715 119.950 -0.274 0.000 2.650 56 F HA 0.810 5.337 4.527 0.000 0.000 0.320 56 F C -0.497 175.126 175.800 -0.295 0.000 1.091 56 F CA -2.246 55.579 58.000 -0.292 0.000 0.962 56 F CB 0.462 39.261 39.000 -0.336 0.000 1.363 56 F HN -0.214 nan 8.300 nan 0.000 0.482 57 A N 2.746 125.466 122.820 -0.168 0.000 2.524 57 A HA 0.006 4.326 4.320 -0.000 0.000 0.250 57 A C 0.789 178.249 177.584 -0.207 0.000 1.078 57 A CA -0.202 51.691 52.037 -0.240 0.000 0.761 57 A CB -0.418 18.479 19.000 -0.172 0.000 1.012 57 A HN 1.074 nan 8.150 nan 0.000 0.500 58 W N 2.889 123.893 121.300 -0.494 0.000 2.342 58 W HA -0.179 4.481 4.660 -0.000 0.000 0.297 58 W C 0.490 176.998 176.519 -0.019 0.000 1.213 58 W CA 2.027 59.182 57.345 -0.317 0.000 1.251 58 W CB -0.147 29.075 29.460 -0.397 0.000 1.136 58 W HN 0.849 nan 8.180 nan 0.000 0.526 59 D N 1.240 121.636 120.400 -0.006 0.000 2.203 59 D HA -0.261 4.379 4.640 -0.000 0.000 0.199 59 D C 1.959 178.437 176.300 0.296 0.000 0.997 59 D CA 2.340 56.384 54.000 0.072 0.000 0.863 59 D CB -0.667 40.011 40.800 -0.205 0.000 0.928 59 D HN 0.525 nan 8.370 nan 0.000 0.458 60 I N -2.429 118.288 120.570 0.245 0.000 2.830 60 I HA -0.098 4.072 4.170 -0.000 0.000 0.263 60 I C 1.857 178.207 176.117 0.389 0.000 1.230 60 I CA 0.825 62.446 61.300 0.536 0.000 1.480 60 I CB -0.207 38.084 38.000 0.486 0.000 1.095 60 I HN -0.099 nan 8.210 nan 0.000 0.455 61 L N 1.051 122.249 121.223 -0.042 0.000 2.354 61 L HA 0.054 4.394 4.340 -0.000 0.000 0.212 61 L C 2.857 179.603 176.870 -0.206 0.000 1.091 61 L CA 0.826 55.451 54.840 -0.357 0.000 0.828 61 L CB -0.527 41.090 42.059 -0.736 0.000 0.973 61 L HN 0.370 nan 8.230 nan 0.000 0.461 62 S N 0.949 116.670 115.700 0.035 0.000 2.374 62 S HA -0.101 4.369 4.470 -0.000 0.000 0.227 62 S C -0.818 173.980 174.600 0.329 0.000 1.037 62 S CA 1.011 59.450 58.200 0.398 0.000 1.024 62 S CB -1.810 61.736 63.200 0.576 0.000 0.861 62 S HN 0.251 nan 8.310 nan 0.000 0.456 63 P HA 0.220 nan 4.420 nan 0.000 0.255 63 P C 0.422 177.752 177.300 0.050 0.000 1.357 63 P CA 0.260 63.403 63.100 0.070 0.000 0.839 63 P CB 0.170 31.862 31.700 -0.015 0.000 1.356 64 Q N -1.554 118.224 119.800 -0.036 0.000 2.281 64 Q HA 0.230 4.570 4.340 -0.000 0.000 0.215 64 Q C 0.444 176.403 176.000 -0.069 0.000 0.867 64 Q CA 0.209 56.018 55.803 0.010 0.000 0.940 64 Q CB 0.025 28.719 28.738 -0.073 0.000 1.111 64 Q HN 0.321 nan 8.270 nan 0.000 0.513 70 K N 0.856 121.221 120.400 -0.058 0.000 2.555 70 K HA 0.182 4.502 4.320 -0.000 0.000 0.193 70 K C 1.510 178.044 176.600 -0.110 0.000 1.032 70 K CA 0.510 56.733 56.287 -0.108 0.000 1.004 70 K CB -0.229 32.105 32.500 -0.278 0.000 0.804 70 K HN 0.515 nan 8.250 nan 0.000 0.496 71 V N 0.142 120.022 119.914 -0.057 0.000 3.217 71 V HA -0.132 3.988 4.120 -0.000 0.000 0.264 71 V C 0.818 176.724 176.094 -0.313 0.000 1.135 71 V CA 0.979 63.141 62.300 -0.230 0.000 1.142 71 V CB -0.393 31.194 31.823 -0.394 0.000 0.754 71 V HN 0.217 nan 8.190 nan 0.000 0.484 72 Y N -0.599 119.618 120.300 -0.138 0.000 2.490 72 Y HA 0.280 4.830 4.550 -0.000 0.000 0.281 72 Y C 1.011 176.857 175.900 -0.091 0.000 1.174 72 Y CA -0.154 57.892 58.100 -0.090 0.000 1.295 72 Y CB 0.067 38.517 38.460 -0.017 0.000 1.062 72 Y HN 0.017 nan 8.280 nan 0.000 0.522 73 V N 1.992 121.920 119.914 0.024 0.000 2.521 73 V HA -0.046 4.074 4.120 -0.000 0.000 0.286 73 V C 0.434 176.539 176.094 0.017 0.000 1.034 73 V CA -0.830 61.459 62.300 -0.019 0.000 1.045 73 V CB 0.843 32.633 31.823 -0.054 0.000 0.974 73 V HN 0.132 nan 8.190 nan 0.000 0.480 74 K N 4.170 124.538 120.400 -0.053 0.000 2.383 74 K HA 0.189 4.509 4.320 -0.000 0.000 0.286 74 K C -0.702 175.849 176.600 -0.082 0.000 1.051 74 K CA -0.169 56.109 56.287 -0.015 0.000 0.974 74 K CB 0.076 32.557 32.500 -0.031 0.000 0.968 74 K HN 0.772 nan 8.250 nan 0.000 0.475 75 H N 4.141 123.202 119.070 -0.015 0.000 2.489 75 H HA 0.319 4.875 4.556 -0.000 0.000 0.343 75 H C -2.022 173.292 175.328 -0.024 0.000 1.086 75 H CA -1.500 54.523 56.048 -0.043 0.000 1.198 75 H CB 1.323 31.035 29.762 -0.084 0.000 1.490 75 H HN 0.589 nan 8.280 nan 0.000 0.504 76 P HA 0.099 nan 4.420 nan 0.000 0.274 76 P C 0.383 177.708 177.300 0.041 0.000 1.237 76 P CA -0.362 62.761 63.100 0.039 0.000 0.793 76 P CB 1.210 32.916 31.700 0.009 0.000 0.977 77 A N 2.251 125.098 122.820 0.044 0.000 1.948 77 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 77 A C 1.620 179.216 177.584 0.020 0.000 1.177 77 A CA 2.142 54.199 52.037 0.033 0.000 0.636 77 A CB -1.220 17.800 19.000 0.033 0.000 0.815 77 A HN 0.714 nan 8.150 nan 0.000 0.449 78 D N -0.618 119.802 120.400 0.034 0.000 2.363 78 D HA 0.012 4.652 4.640 -0.000 0.000 0.220 78 D C 0.445 176.750 176.300 0.009 0.000 0.994 78 D CA 0.294 54.325 54.000 0.051 0.000 0.890 78 D CB -0.295 40.580 40.800 0.124 0.000 0.906 78 D HN 0.474 nan 8.370 nan 0.000 0.530 79 I N 1.396 121.919 120.570 -0.077 0.000 2.359 79 I HA 0.232 4.402 4.170 -0.000 0.000 0.284 79 I C -2.434 173.568 176.117 -0.190 0.000 1.018 79 I CA -2.352 58.822 61.300 -0.211 0.000 1.173 79 I CB 1.777 39.526 38.000 -0.418 0.000 1.326 79 I HN -0.419 nan 8.210 nan 0.000 0.462 80 P HA -0.083 nan 4.420 nan 0.000 0.260 80 P C -0.435 176.686 177.300 -0.297 0.000 1.185 80 P CA 0.145 63.146 63.100 -0.165 0.000 0.763 80 P CB 0.358 31.999 31.700 -0.098 0.000 0.776 81 D N 3.060 123.260 120.400 -0.333 0.000 2.558 81 D HA -0.014 4.626 4.640 -0.000 0.000 0.221 81 D C 0.985 177.101 176.300 -0.306 0.000 1.143 81 D CA -0.335 53.324 54.000 -0.568 0.000 1.010 81 D CB -0.336 40.180 40.800 -0.473 0.000 1.068 81 D HN 0.327 nan 8.370 nan 0.000 0.511 82 Y N 3.374 123.444 120.300 -0.384 0.000 2.096 82 Y HA -0.323 4.226 4.550 -0.000 0.000 0.278 82 Y C 1.808 177.523 175.900 -0.309 0.000 1.192 82 Y CA 1.997 59.929 58.100 -0.281 0.000 1.143 82 Y CB 0.222 38.530 38.460 -0.255 0.000 0.963 82 Y HN 0.201 nan 8.280 nan 0.000 0.505 83 K N -0.196 119.969 120.400 -0.392 0.000 2.097 83 K HA -0.152 4.168 4.320 -0.000 0.000 0.205 83 K C 2.137 178.615 176.600 -0.202 0.000 1.050 83 K CA 1.646 57.562 56.287 -0.617 0.000 0.938 83 K CB -0.133 31.841 32.500 -0.876 0.000 0.718 83 K HN 0.306 nan 8.250 nan 0.000 0.442 84 K N 0.678 120.992 120.400 -0.143 0.000 2.116 84 K HA -0.003 4.317 4.320 -0.000 0.000 0.203 84 K C 1.984 178.648 176.600 0.107 0.000 1.052 84 K CA 0.754 57.060 56.287 0.031 0.000 0.952 84 K CB 0.032 32.482 32.500 -0.082 0.000 0.729 84 K HN 0.069 nan 8.250 nan 0.000 0.446 85 L N 1.239 122.439 121.223 -0.038 0.000 2.275 85 L HA -0.132 4.208 4.340 -0.000 0.000 0.215 85 L C 2.392 179.218 176.870 -0.074 0.000 1.119 85 L CA 0.937 55.752 54.840 -0.041 0.000 0.790 85 L CB -0.429 41.577 42.059 -0.087 0.000 0.919 85 L HN 0.228 nan 8.230 nan 0.000 0.443 86 S N -0.666 114.929 115.700 -0.174 0.000 2.474 86 S HA -0.061 4.409 4.470 -0.000 0.000 0.235 86 S C 0.691 175.138 174.600 -0.256 0.000 0.997 86 S CA 0.093 58.122 58.200 -0.285 0.000 0.949 86 S CB -0.490 62.450 63.200 -0.432 0.000 0.766 86 S HN 0.124 nan 8.310 nan 0.000 0.517 87 F N 2.844 122.811 119.950 0.029 0.000 2.380 87 F HA 0.363 4.890 4.527 -0.000 0.000 0.325 87 F C -0.666 175.165 175.800 0.053 0.000 1.136 87 F CA -2.030 56.023 58.000 0.088 0.000 1.171 87 F CB 0.472 39.573 39.000 0.168 0.000 1.230 87 F HN -0.067 nan 8.300 nan 0.000 0.554 88 P HA -0.147 nan 4.420 nan 0.000 0.222 88 P C 0.669 178.086 177.300 0.196 0.000 1.147 88 P CA 1.384 64.666 63.100 0.303 0.000 0.790 88 P CB 0.218 32.018 31.700 0.168 0.000 0.780 89 E N 0.228 120.433 120.200 0.008 0.000 2.058 89 E HA 0.107 4.457 4.350 -0.000 0.000 0.194 89 E C 1.449 177.904 176.600 -0.241 0.000 0.997 89 E CA 1.466 57.819 56.400 -0.080 0.000 0.801 89 E CB -0.783 28.863 29.700 -0.089 0.000 0.746 89 E HN 0.396 nan 8.360 nan 0.000 0.450 90 G N -0.591 107.831 108.800 -0.630 0.000 2.500 90 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.209 90 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.209 90 G C -0.690 173.944 174.900 -0.444 0.000 1.283 90 G CA -0.520 43.939 45.100 -1.069 0.000 0.960 90 G HN 0.406 nan 8.290 nan 0.000 0.528 91 F N -1.709 117.979 119.950 -0.436 0.000 2.685 91 F HA 0.910 5.437 4.527 -0.000 0.000 0.315 91 F C -0.585 175.190 175.800 -0.040 0.000 1.126 91 F CA -1.411 56.474 58.000 -0.191 0.000 0.950 91 F CB 1.547 40.458 39.000 -0.148 0.000 1.360 91 F HN 0.579 nan 8.300 nan 0.000 0.469 92 K N 2.064 122.510 120.400 0.076 0.000 2.259 92 K HA 0.410 4.730 4.320 -0.000 0.000 0.252 92 K C -1.682 175.057 176.600 0.231 0.000 0.936 92 K CA -0.759 55.507 56.287 -0.036 0.000 0.810 92 K CB 2.291 34.765 32.500 -0.043 0.000 1.143 92 K HN 0.824 nan 8.250 nan 0.000 0.427 93 W N 2.134 123.427 121.300 -0.012 0.000 2.915 93 W HA 0.539 5.199 4.660 -0.000 0.000 0.337 93 W C -1.089 175.363 176.519 -0.113 0.000 1.102 93 W CA -0.630 56.720 57.345 0.009 0.000 1.224 93 W CB 0.995 30.547 29.460 0.154 0.000 1.416 93 W HN 0.515 nan 8.180 nan 0.000 0.503 94 E N 2.225 122.514 120.200 0.148 0.000 2.336 94 E HA 0.644 4.994 4.350 -0.000 0.000 0.267 94 E C -1.246 175.402 176.600 0.081 0.000 0.906 94 E CA -1.188 55.214 56.400 0.003 0.000 0.781 94 E CB 3.658 33.309 29.700 -0.081 0.000 1.261 94 E HN 0.448 nan 8.360 nan 0.000 0.436 95 R N 0.807 121.312 120.500 0.009 0.000 2.680 95 R HA 0.511 4.851 4.340 -0.000 0.000 0.269 95 R C -2.022 174.184 176.300 -0.158 0.000 1.026 95 R CA -0.537 55.531 56.100 -0.054 0.000 0.889 95 R CB 1.801 32.137 30.300 0.061 0.000 1.241 95 R HN 0.312 nan 8.270 nan 0.000 0.463 96 V N 4.015 123.807 119.914 -0.204 0.000 2.531 96 V HA 0.507 4.627 4.120 -0.000 0.000 0.301 96 V C -0.309 175.602 176.094 -0.306 0.000 1.034 96 V CA -0.655 61.516 62.300 -0.215 0.000 0.865 96 V CB 1.839 33.570 31.823 -0.154 0.000 0.995 96 V HN 0.707 nan 8.190 nan 0.000 0.424 97 M N 4.671 124.078 119.600 -0.322 0.000 2.078 97 M HA 0.480 4.960 4.480 -0.000 0.000 0.320 97 M C -0.789 175.374 176.300 -0.229 0.000 0.969 97 M CA -0.372 54.661 55.300 -0.445 0.000 0.929 97 M CB 1.443 33.707 32.600 -0.560 0.000 1.504 97 M HN 0.534 nan 8.290 nan 0.000 0.419 98 N N 3.749 122.314 118.700 -0.224 0.000 2.485 98 N HA 0.375 5.115 4.740 -0.000 0.000 0.243 98 N C -1.244 174.198 175.510 -0.113 0.000 0.987 98 N CA -0.029 52.972 53.050 -0.082 0.000 0.940 98 N CB 0.729 39.182 38.487 -0.056 0.000 1.122 98 N HN 0.372 nan 8.380 nan 0.000 0.509 99 F N 0.872 120.802 119.950 -0.033 0.000 2.389 99 F HA 0.114 4.641 4.527 -0.000 0.000 0.337 99 F C 2.125 177.915 175.800 -0.017 0.000 1.112 99 F CA -0.793 57.184 58.000 -0.039 0.000 1.192 99 F CB 0.941 39.996 39.000 0.092 0.000 1.185 99 F HN 0.467 nan 8.300 nan 0.000 0.552 100 E N 0.043 120.315 120.200 0.120 0.000 2.265 100 E HA -0.217 4.133 4.350 -0.000 0.000 0.196 100 E C 0.527 177.245 176.600 0.198 0.000 0.996 100 E CA 1.514 57.996 56.400 0.136 0.000 0.832 100 E CB -0.389 29.377 29.700 0.110 0.000 0.756 100 E HN 0.683 nan 8.360 nan 0.000 0.491 101 D N -0.513 120.074 120.400 0.311 0.000 2.358 101 D HA 0.131 4.771 4.640 -0.000 0.000 0.224 101 D C 1.242 177.628 176.300 0.144 0.000 1.123 101 D CA 0.347 54.494 54.000 0.245 0.000 0.833 101 D CB 0.552 41.535 40.800 0.305 0.000 0.946 101 D HN 0.345 nan 8.370 nan 0.000 0.505 102 G N -0.758 108.108 108.800 0.109 0.000 2.213 102 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.226 102 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.226 102 G C 0.693 175.530 174.900 -0.104 0.000 0.992 102 G CA -0.169 44.938 45.100 0.012 0.000 0.632 102 G HN 0.761 nan 8.290 nan 0.000 0.511 103 G N -0.221 108.471 108.800 -0.180 0.000 2.398 103 G HA2 0.575 4.535 3.960 -0.000 0.000 0.246 103 G HA3 0.575 4.535 3.960 -0.000 0.000 0.246 103 G C -0.230 174.437 174.900 -0.390 0.000 1.289 103 G CA 0.646 45.268 45.100 -0.797 0.000 0.869 103 G HN 1.126 nan 8.290 nan 0.000 0.543 104 V N 2.442 122.058 119.914 -0.495 0.000 2.709 104 V HA 0.547 4.667 4.120 -0.000 0.000 0.308 104 V C -0.335 175.643 176.094 -0.193 0.000 1.062 104 V CA -0.710 61.489 62.300 -0.168 0.000 0.901 104 V CB 1.975 33.711 31.823 -0.146 0.000 1.003 104 V HN 0.588 nan 8.190 nan 0.000 0.425 105 V N 2.961 122.829 119.914 -0.076 0.000 2.709 105 V HA 0.742 4.862 4.120 -0.000 0.000 0.308 105 V C -0.063 175.854 176.094 -0.294 0.000 1.062 105 V CA -0.452 61.709 62.300 -0.230 0.000 0.901 105 V CB 2.528 34.205 31.823 -0.245 0.000 1.003 105 V HN 1.044 nan 8.190 nan 0.000 0.425 106 T N 1.290 115.633 114.554 -0.352 0.000 2.841 106 T HA 0.862 5.212 4.350 -0.000 0.000 0.283 106 T C -0.872 173.620 174.700 -0.348 0.000 1.000 106 T CA -0.706 61.222 62.100 -0.286 0.000 0.977 106 T CB 1.718 70.465 68.868 -0.202 0.000 0.979 106 T HN 0.394 nan 8.240 nan 0.000 0.446 107 V N 1.765 121.516 119.914 -0.271 0.000 2.735 107 V HA 0.831 4.951 4.120 -0.000 0.000 0.310 107 V C 0.055 175.975 176.094 -0.291 0.000 1.061 107 V CA -0.787 61.362 62.300 -0.250 0.000 0.913 107 V CB 1.971 33.725 31.823 -0.116 0.000 1.005 107 V HN 1.139 nan 8.190 nan 0.000 0.428 108 T N 3.322 117.658 114.554 -0.363 0.000 2.921 108 T HA 0.539 4.889 4.350 -0.000 0.000 0.297 108 T C -1.215 173.141 174.700 -0.573 0.000 1.013 108 T CA -0.327 61.525 62.100 -0.413 0.000 0.990 108 T CB 1.595 70.311 68.868 -0.252 0.000 1.023 108 T HN 0.788 nan 8.240 nan 0.000 0.447 109 Q N 2.815 122.146 119.800 -0.782 0.000 2.456 109 Q HA 0.444 4.783 4.340 -0.000 0.000 0.284 109 Q C -2.016 173.641 176.000 -0.570 0.000 1.061 109 Q CA -0.597 54.710 55.803 -0.827 0.000 0.799 109 Q CB 2.607 30.377 28.738 -1.614 0.000 1.445 109 Q HN 0.820 nan 8.270 nan 0.000 0.411 110 D N -0.120 120.051 120.400 -0.383 0.000 2.649 110 D HA 0.459 5.099 4.640 -0.000 0.000 0.249 110 D C -1.583 174.604 176.300 -0.188 0.000 1.112 110 D CA -0.121 53.725 54.000 -0.257 0.000 0.850 110 D CB 1.656 42.371 40.800 -0.142 0.000 1.399 110 D HN 0.278 nan 8.370 nan 0.000 0.503 111 S N 1.712 117.247 115.700 -0.275 0.000 2.596 111 S HA 0.651 5.121 4.470 -0.000 0.000 0.318 111 S C -0.836 173.791 174.600 0.046 0.000 1.097 111 S CA -0.752 57.398 58.200 -0.084 0.000 1.080 111 S CB 1.128 63.995 63.200 -0.556 0.000 0.991 111 S HN 0.538 nan 8.310 nan 0.000 0.471 112 S N 2.854 118.720 115.700 0.276 0.000 2.704 112 S HA 0.829 5.299 4.470 -0.000 0.000 0.296 112 S C -1.101 173.821 174.600 0.536 0.000 1.138 112 S CA -0.924 57.465 58.200 0.315 0.000 0.875 112 S CB 1.249 64.538 63.200 0.149 0.000 1.151 112 S HN 0.577 nan 8.310 nan 0.000 0.500 113 L N 0.847 122.338 121.223 0.447 0.000 2.376 113 L HA 0.608 4.948 4.340 -0.000 0.000 0.275 113 L C -1.067 175.892 176.870 0.147 0.000 0.987 113 L CA -0.199 54.828 54.840 0.311 0.000 0.828 113 L CB 1.696 43.962 42.059 0.346 0.000 1.249 113 L HN 0.921 nan 8.230 nan 0.000 0.409 114 Q N 4.561 124.407 119.800 0.076 0.000 2.290 114 Q HA 0.236 4.576 4.340 -0.000 0.000 0.269 114 Q C -1.141 174.863 176.000 0.007 0.000 1.016 114 Q CA -0.491 55.340 55.803 0.046 0.000 0.754 114 Q CB 1.272 30.042 28.738 0.053 0.000 1.247 114 Q HN 0.738 nan 8.270 nan 0.000 0.451 115 D N 3.407 123.808 120.400 0.001 0.000 2.699 115 D HA -0.205 4.435 4.640 -0.000 0.000 0.239 115 D C 0.599 176.872 176.300 -0.045 0.000 1.136 115 D CA 1.574 55.566 54.000 -0.013 0.000 0.668 115 D CB -1.138 39.660 40.800 -0.002 0.000 1.060 115 D HN 1.126 nan 8.370 nan 0.000 0.429 116 G N -0.971 107.780 108.800 -0.081 0.000 2.148 116 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.254 116 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.254 116 G C 0.410 175.162 174.900 -0.246 0.000 0.981 116 G CA 0.503 45.512 45.100 -0.152 0.000 0.670 116 G HN 0.875 nan 8.290 nan 0.000 0.528 117 C N 0.264 119.440 119.300 -0.207 0.000 2.498 117 C HA 0.780 5.240 4.460 -0.000 0.000 0.316 117 C C 0.540 175.437 174.990 -0.155 0.000 1.209 117 C CA -1.568 57.329 59.018 -0.201 0.000 1.518 117 C CB 0.032 27.731 27.740 -0.068 0.000 2.147 117 C HN 0.310 nan 8.230 nan 0.000 0.483 118 F N 5.690 125.599 119.950 -0.068 0.000 2.443 118 F HA 0.491 5.018 4.527 -0.000 0.000 0.353 118 F C 0.737 176.433 175.800 -0.173 0.000 1.101 118 F CA -0.363 57.557 58.000 -0.134 0.000 1.226 118 F CB 0.619 39.449 39.000 -0.285 0.000 1.140 118 F HN 0.264 nan 8.300 nan 0.000 0.557 119 I N 4.308 124.959 120.570 0.136 0.000 2.418 119 I HA 0.221 4.391 4.170 -0.000 0.000 0.287 119 I C -0.980 175.265 176.117 0.213 0.000 1.008 119 I CA -0.999 60.363 61.300 0.103 0.000 1.104 119 I CB 1.084 39.162 38.000 0.129 0.000 1.264 119 I HN 0.381 nan 8.210 nan 0.000 0.438 120 Y N 4.861 125.267 120.300 0.177 0.000 2.328 120 Y HA 0.459 5.009 4.550 -0.000 0.000 0.337 120 Y C 0.198 176.151 175.900 0.089 0.000 0.966 120 Y CA -1.561 56.600 58.100 0.102 0.000 1.136 120 Y CB 1.494 40.035 38.460 0.136 0.000 1.170 120 Y HN 0.339 nan 8.280 nan 0.000 0.470 121 K N 3.425 123.918 120.400 0.154 0.000 2.394 121 K HA 0.670 4.989 4.320 -0.000 0.000 0.260 121 K C -1.274 175.300 176.600 -0.043 0.000 0.967 121 K CA -0.671 55.655 56.287 0.065 0.000 0.855 121 K CB 1.890 34.402 32.500 0.020 0.000 1.101 121 K HN 0.335 nan 8.250 nan 0.000 0.433 122 V N 2.737 122.644 119.914 -0.012 0.000 2.555 122 V HA 0.433 4.553 4.120 -0.000 0.000 0.302 122 V C -0.320 175.732 176.094 -0.070 0.000 1.038 122 V CA -1.082 61.154 62.300 -0.108 0.000 0.887 122 V CB 1.590 33.373 31.823 -0.066 0.000 0.991 122 V HN 0.581 nan 8.190 nan 0.000 0.434 123 K N 3.593 123.922 120.400 -0.117 0.000 2.292 123 K HA 0.620 4.940 4.320 -0.000 0.000 0.257 123 K C -1.492 175.104 176.600 -0.006 0.000 0.940 123 K CA -0.332 55.912 56.287 -0.072 0.000 0.811 123 K CB 2.803 35.240 32.500 -0.105 0.000 1.120 123 K HN 0.692 nan 8.250 nan 0.000 0.428 124 F N 3.215 123.067 119.950 -0.164 0.000 2.561 124 F HA 0.519 5.046 4.527 -0.000 0.000 0.313 124 F C -1.109 174.627 175.800 -0.107 0.000 1.126 124 F CA -0.854 57.076 58.000 -0.117 0.000 0.918 124 F CB 1.180 40.147 39.000 -0.055 0.000 1.199 124 F HN 0.367 nan 8.300 nan 0.000 0.444 125 I N 5.168 125.616 120.570 -0.203 0.000 2.468 125 I HA 0.450 4.620 4.170 -0.000 0.000 0.285 125 I C -0.229 175.754 176.117 -0.223 0.000 1.039 125 I CA -0.717 60.517 61.300 -0.110 0.000 1.074 125 I CB 1.933 39.865 38.000 -0.112 0.000 1.228 125 I HN 0.748 nan 8.210 nan 0.000 0.436 126 G N 6.054 114.861 108.800 0.012 0.000 2.417 126 G HA2 0.668 4.628 3.960 -0.000 0.000 0.320 126 G HA3 0.668 4.628 3.960 -0.000 0.000 0.320 126 G C -0.699 174.242 174.900 0.068 0.000 1.204 126 G CA -0.453 44.711 45.100 0.107 0.000 0.923 126 G HN 0.471 nan 8.290 nan 0.000 0.466 127 V N 0.437 120.258 119.914 -0.155 0.000 3.141 127 V HA 0.743 4.863 4.120 -0.000 0.000 0.312 127 V C 0.536 176.385 176.094 -0.409 0.000 1.157 127 V CA -1.115 61.077 62.300 -0.179 0.000 1.041 127 V CB 1.775 33.516 31.823 -0.136 0.000 1.071 127 V HN 0.774 nan 8.190 nan 0.000 0.441 128 N N -0.270 118.294 118.700 -0.227 0.000 2.714 128 N HA -0.212 4.528 4.740 -0.000 0.000 0.250 128 N C -0.800 174.561 175.510 -0.248 0.000 1.117 128 N CA 1.006 53.928 53.050 -0.213 0.000 0.719 128 N CB -1.529 36.835 38.487 -0.206 0.000 1.081 128 N HN 0.752 nan 8.380 nan 0.000 0.557 129 F N 0.676 120.580 119.950 -0.077 0.000 2.438 129 F HA 0.341 4.868 4.527 -0.000 0.000 0.356 129 F C -1.311 174.457 175.800 -0.053 0.000 1.099 129 F CA -1.744 56.202 58.000 -0.090 0.000 1.185 129 F CB 0.758 39.669 39.000 -0.147 0.000 1.115 129 F HN -0.054 nan 8.300 nan 0.000 0.526 130 P HA -0.010 nan 4.420 nan 0.000 0.268 130 P C 0.545 177.880 177.300 0.058 0.000 1.204 130 P CA 0.126 63.272 63.100 0.077 0.000 0.768 130 P CB 0.935 32.671 31.700 0.061 0.000 0.842 131 S N 1.751 117.474 115.700 0.038 0.000 2.400 131 S HA -0.204 4.266 4.470 -0.000 0.000 0.232 131 S C 1.166 175.765 174.600 -0.002 0.000 1.025 131 S CA 1.614 59.827 58.200 0.021 0.000 0.993 131 S CB -0.740 62.472 63.200 0.020 0.000 0.808 131 S HN 0.578 nan 8.310 nan 0.000 0.478 132 D N 1.176 121.573 120.400 -0.005 0.000 2.340 132 D HA 0.254 4.894 4.640 -0.000 0.000 0.217 132 D C 0.835 177.110 176.300 -0.042 0.000 1.081 132 D CA 0.081 54.068 54.000 -0.021 0.000 0.842 132 D CB -0.604 40.188 40.800 -0.012 0.000 0.934 132 D HN 0.446 nan 8.370 nan 0.000 0.511 133 G N 1.647 110.420 108.800 -0.046 0.000 2.572 133 G HA2 0.292 4.252 3.960 -0.000 0.000 0.261 133 G HA3 0.292 4.252 3.960 -0.000 0.000 0.261 133 G C -1.299 173.490 174.900 -0.185 0.000 1.197 133 G CA -1.112 43.929 45.100 -0.098 0.000 0.870 133 G HN -0.122 nan 8.290 nan 0.000 0.548 134 P HA -0.113 nan 4.420 nan 0.000 0.219 134 P C 1.811 178.919 177.300 -0.321 0.000 1.146 134 P CA 0.648 63.526 63.100 -0.369 0.000 0.808 134 P CB 0.201 31.543 31.700 -0.596 0.000 0.779 135 V N -0.060 119.648 119.914 -0.343 0.000 2.302 135 V HA -0.162 3.958 4.120 -0.000 0.000 0.243 135 V C 2.633 178.588 176.094 -0.233 0.000 1.036 135 V CA 1.664 63.768 62.300 -0.327 0.000 1.020 135 V CB -1.018 30.414 31.823 -0.652 0.000 0.657 135 V HN 0.011 nan 8.190 nan 0.000 0.453 136 M N -0.562 118.923 119.600 -0.193 0.000 2.394 136 M HA -0.022 4.458 4.480 -0.000 0.000 0.264 136 M C 1.768 178.015 176.300 -0.088 0.000 1.073 136 M CA 1.207 56.449 55.300 -0.098 0.000 1.111 136 M CB -0.899 31.670 32.600 -0.051 0.000 1.401 136 M HN 0.322 nan 8.290 nan 0.000 0.448 137 Q N 0.546 120.280 119.800 -0.111 0.000 2.319 137 Q HA 0.129 4.469 4.340 -0.000 0.000 0.202 137 Q C -0.123 175.808 176.000 -0.114 0.000 0.896 137 Q CA 0.026 55.770 55.803 -0.098 0.000 0.942 137 Q CB 0.240 28.925 28.738 -0.087 0.000 1.083 137 Q HN 0.456 nan 8.270 nan 0.000 0.510 138 K N 0.604 120.917 120.400 -0.146 0.000 3.257 138 K HA -0.206 4.114 4.320 -0.000 0.000 0.270 138 K C 0.226 176.741 176.600 -0.143 0.000 0.984 138 K CA 0.494 56.680 56.287 -0.170 0.000 0.739 138 K CB -0.978 31.415 32.500 -0.180 0.000 1.351 138 K HN 0.140 nan 8.250 nan 0.000 0.463 139 K N 0.382 120.694 120.400 -0.146 0.000 2.372 139 K HA 0.000 4.320 4.320 -0.000 0.000 0.200 139 K C 0.662 177.192 176.600 -0.116 0.000 1.022 139 K CA 0.509 56.724 56.287 -0.120 0.000 1.125 139 K CB 0.561 32.988 32.500 -0.122 0.000 0.855 139 K HN 0.471 nan 8.250 nan 0.000 0.524 140 T N -1.512 112.962 114.554 -0.134 0.000 2.909 140 T HA 0.392 4.742 4.350 -0.000 0.000 0.289 140 T C 0.426 175.068 174.700 -0.097 0.000 1.005 140 T CA -0.616 61.413 62.100 -0.119 0.000 1.084 140 T CB 1.208 69.988 68.868 -0.147 0.000 0.975 140 T HN -0.028 nan 8.240 nan 0.000 0.509 141 M N 2.402 121.961 119.600 -0.069 0.000 3.075 141 M HA 0.414 4.894 4.480 -0.000 0.000 0.340 141 M C 0.658 176.961 176.300 0.004 0.000 1.329 141 M CA -0.229 55.060 55.300 -0.019 0.000 0.778 141 M CB 0.465 33.064 32.600 -0.001 0.000 1.389 141 M HN 1.277 nan 8.290 nan 0.000 0.499 142 G N 0.051 108.825 108.800 -0.043 0.000 2.712 142 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.686 142 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.686 142 G C -1.290 173.594 174.900 -0.027 0.000 1.321 142 G CA -1.116 43.986 45.100 0.003 0.000 0.813 142 G HN 0.488 nan 8.290 nan 0.000 0.599 143 W N 0.756 122.139 121.300 0.138 0.000 2.237 143 W HA 0.579 5.239 4.660 -0.000 0.000 0.335 143 W C 0.946 177.518 176.519 0.087 0.000 1.230 143 W CA -0.513 56.895 57.345 0.104 0.000 1.253 143 W CB 0.726 30.222 29.460 0.061 0.000 1.129 143 W HN 0.511 nan 8.180 nan 0.000 0.590 144 E N 1.062 121.474 120.200 0.352 0.000 2.349 144 E HA 0.394 4.744 4.350 -0.000 0.000 0.262 144 E C -0.059 176.631 176.600 0.150 0.000 1.088 144 E CA -0.416 56.111 56.400 0.213 0.000 0.899 144 E CB 1.056 30.853 29.700 0.160 0.000 1.044 144 E HN 0.481 nan 8.360 nan 0.000 0.420 145 A N 1.581 124.454 122.820 0.089 0.000 2.498 145 A HA 0.258 4.578 4.320 -0.000 0.000 0.239 145 A C 0.365 177.935 177.584 -0.023 0.000 1.068 145 A CA 0.133 52.188 52.037 0.030 0.000 0.766 145 A CB 0.057 19.075 19.000 0.029 0.000 1.003 145 A HN 0.557 nan 8.150 nan 0.000 0.497 146 S N 0.616 116.265 115.700 -0.084 0.000 2.671 146 S HA 0.845 5.315 4.470 -0.000 0.000 0.299 146 S C -0.515 174.009 174.600 -0.127 0.000 1.116 146 S CA -0.518 57.605 58.200 -0.129 0.000 0.912 146 S CB 1.891 64.948 63.200 -0.238 0.000 1.130 146 S HN 0.750 nan 8.310 nan 0.000 0.501 147 T N 1.343 115.828 114.554 -0.114 0.000 2.906 147 T HA 0.415 4.765 4.350 -0.000 0.000 0.302 147 T C -1.005 173.664 174.700 -0.052 0.000 1.002 147 T CA -0.464 61.591 62.100 -0.075 0.000 0.988 147 T CB 1.176 70.004 68.868 -0.065 0.000 0.972 147 T HN 0.741 nan 8.240 nan 0.000 0.447 148 E N 2.490 122.633 120.200 -0.094 0.000 2.283 148 E HA 0.322 4.672 4.350 -0.000 0.000 0.278 148 E C -0.176 176.314 176.600 -0.183 0.000 1.027 148 E CA -0.882 55.425 56.400 -0.155 0.000 0.843 148 E CB 0.753 30.318 29.700 -0.224 0.000 1.062 148 E HN 0.260 nan 8.360 nan 0.000 0.401 149 R N 5.094 125.439 120.500 -0.259 0.000 2.229 149 R HA 0.288 4.628 4.340 -0.000 0.000 0.332 149 R C -1.493 174.496 176.300 -0.519 0.000 0.989 149 R CA -0.534 55.237 56.100 -0.548 0.000 0.842 149 R CB -0.087 30.022 30.300 -0.317 0.000 1.119 149 R HN 0.448 nan 8.270 nan 0.000 0.456 150 L N 5.801 126.568 121.223 -0.761 0.000 2.322 150 L HA 0.639 4.979 4.340 -0.000 0.000 0.269 150 L C -0.714 175.898 176.870 -0.430 0.000 1.012 150 L CA -0.844 53.638 54.840 -0.596 0.000 0.815 150 L CB 1.414 43.014 42.059 -0.764 0.000 1.295 150 L HN 0.611 nan 8.230 nan 0.000 0.438 151 Y N -0.408 119.714 120.300 -0.296 0.000 2.662 151 Y HA 0.703 5.253 4.550 -0.000 0.000 0.334 151 Y C -3.155 172.701 175.900 -0.073 0.000 1.185 151 Y CA -2.324 55.698 58.100 -0.131 0.000 1.074 151 Y CB 1.020 39.435 38.460 -0.076 0.000 1.330 151 Y HN 0.333 nan 8.280 nan 0.000 0.458 152 P HA 0.506 nan 4.420 nan 0.000 0.290 152 P C -1.280 176.041 177.300 0.034 0.000 1.276 152 P CA -0.288 62.761 63.100 -0.085 0.000 0.808 152 P CB 2.153 33.830 31.700 -0.038 0.000 0.966 153 R N 2.287 122.761 120.500 -0.043 0.000 2.536 153 R HA 0.301 4.641 4.340 -0.000 0.000 0.269 153 R C -0.942 175.354 176.300 -0.006 0.000 1.113 153 R CA -0.116 56.013 56.100 0.048 0.000 0.948 153 R CB 0.047 30.452 30.300 0.175 0.000 1.237 153 R HN 0.456 nan 8.270 nan 0.000 0.441 154 D N 3.302 123.709 120.400 0.013 0.000 2.723 154 D HA -0.138 4.502 4.640 -0.000 0.000 0.236 154 D C 0.774 177.073 176.300 -0.001 0.000 1.138 154 D CA 2.722 56.726 54.000 0.006 0.000 0.676 154 D CB -1.001 39.802 40.800 0.005 0.000 1.069 154 D HN 1.210 nan 8.370 nan 0.000 0.430 155 G N -2.223 106.575 108.800 -0.005 0.000 2.189 155 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.267 155 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.267 155 G C 0.582 175.480 174.900 -0.004 0.000 0.975 155 G CA 1.183 46.286 45.100 0.005 0.000 0.644 155 G HN 1.537 nan 8.290 nan 0.000 0.537 156 V N -3.062 116.813 119.914 -0.066 0.000 3.164 156 V HA 0.930 5.050 4.120 -0.000 0.000 0.313 156 V C -0.012 175.881 176.094 -0.334 0.000 1.188 156 V CA -1.311 60.908 62.300 -0.136 0.000 1.058 156 V CB 2.007 33.821 31.823 -0.014 0.000 1.110 156 V HN 0.855 nan 8.190 nan 0.000 0.453 157 L N 1.595 122.545 121.223 -0.454 0.000 2.295 157 L HA 0.700 5.040 4.340 -0.000 0.000 0.285 157 L C -0.212 176.526 176.870 -0.219 0.000 1.035 157 L CA 0.045 54.632 54.840 -0.422 0.000 0.806 157 L CB 0.929 42.661 42.059 -0.546 0.000 1.214 157 L HN 0.866 nan 8.230 nan 0.000 0.426 158 K N 3.267 123.392 120.400 -0.458 0.000 2.395 158 K HA 0.907 5.227 4.320 -0.000 0.000 0.247 158 K C -0.851 175.420 176.600 -0.547 0.000 0.973 158 K CA -0.990 54.987 56.287 -0.516 0.000 0.828 158 K CB 2.207 34.324 32.500 -0.638 0.000 1.272 158 K HN 0.788 nan 8.250 nan 0.000 0.439 159 G N 1.360 109.979 108.800 -0.302 0.000 2.766 159 G HA2 0.460 4.420 3.960 -0.000 0.000 0.297 159 G HA3 0.460 4.420 3.960 -0.000 0.000 0.297 159 G C -1.620 173.204 174.900 -0.126 0.000 1.431 159 G CA -0.505 44.478 45.100 -0.194 0.000 1.042 159 G HN 0.400 nan 8.290 nan 0.000 0.542 160 E N 0.225 120.364 120.200 -0.103 0.000 2.238 160 E HA 0.729 5.079 4.350 -0.000 0.000 0.267 160 E C -0.360 176.134 176.600 -0.176 0.000 0.887 160 E CA -0.553 55.775 56.400 -0.120 0.000 0.769 160 E CB 2.675 32.308 29.700 -0.111 0.000 1.187 160 E HN 0.535 nan 8.360 nan 0.000 0.416 161 I N 0.520 120.968 120.570 -0.203 0.000 2.686 161 I HA 0.379 4.549 4.170 -0.000 0.000 0.295 161 I C -0.748 175.203 176.117 -0.277 0.000 1.114 161 I CA -0.922 60.232 61.300 -0.244 0.000 1.038 161 I CB 2.018 39.821 38.000 -0.329 0.000 1.238 161 I HN 0.467 nan 8.210 nan 0.000 0.420 162 H N 4.464 123.470 119.070 -0.107 0.000 2.690 162 H HA 0.385 4.941 4.556 -0.000 0.000 0.280 162 H C -0.730 174.527 175.328 -0.118 0.000 1.138 162 H CA -0.437 55.561 56.048 -0.083 0.000 1.241 162 H CB 0.837 30.567 29.762 -0.054 0.000 1.394 162 H HN 0.362 nan 8.280 nan 0.000 0.489 163 K N 1.608 121.985 120.400 -0.038 0.000 2.168 163 K HA 0.839 5.159 4.320 -0.000 0.000 0.239 163 K C -0.782 175.908 176.600 0.150 0.000 0.999 163 K CA -0.997 55.262 56.287 -0.047 0.000 0.900 163 K CB 1.844 34.108 32.500 -0.392 0.000 1.111 163 K HN 0.495 nan 8.250 nan 0.000 0.452 164 A N 1.653 124.646 122.820 0.288 0.000 2.517 164 A HA 0.497 4.817 4.320 -0.000 0.000 0.297 164 A C -1.510 176.262 177.584 0.314 0.000 1.050 164 A CA -0.727 51.470 52.037 0.268 0.000 0.694 164 A CB 0.837 19.904 19.000 0.111 0.000 1.277 164 A HN 0.570 nan 8.150 nan 0.000 0.400 165 L N 1.962 123.267 121.223 0.138 0.000 2.295 165 L HA 0.433 4.773 4.340 -0.000 0.000 0.285 165 L C 0.035 176.973 176.870 0.112 0.000 1.035 165 L CA -0.696 54.109 54.840 -0.057 0.000 0.806 165 L CB 1.747 43.700 42.059 -0.176 0.000 1.214 165 L HN 0.730 nan 8.230 nan 0.000 0.426 166 K N 3.339 123.768 120.400 0.048 0.000 2.270 166 K HA 0.505 4.825 4.320 -0.000 0.000 0.276 166 K C -0.804 175.765 176.600 -0.053 0.000 1.023 166 K CA -0.093 56.177 56.287 -0.029 0.000 0.955 166 K CB 0.838 33.328 32.500 -0.017 0.000 0.975 166 K HN 0.373 nan 8.250 nan 0.000 0.471 167 L N 2.620 123.789 121.223 -0.089 0.000 2.334 167 L HA 0.309 4.649 4.340 -0.000 0.000 0.272 167 L C 1.300 178.131 176.870 -0.064 0.000 1.020 167 L CA -0.682 54.117 54.840 -0.068 0.000 0.812 167 L CB 1.421 43.447 42.059 -0.056 0.000 1.264 167 L HN 0.606 nan 8.230 nan 0.000 0.439 168 K N 0.383 120.751 120.400 -0.054 0.000 2.032 168 K HA -0.122 4.198 4.320 -0.000 0.000 0.209 168 K C 0.480 177.059 176.600 -0.034 0.000 1.048 168 K CA 1.449 57.713 56.287 -0.039 0.000 0.927 168 K CB 0.078 32.557 32.500 -0.036 0.000 0.712 168 K HN 0.616 nan 8.250 nan 0.000 0.441 169 D N 0.425 120.802 120.400 -0.037 0.000 2.352 169 D HA 0.088 4.728 4.640 -0.000 0.000 0.236 169 D C 0.390 176.670 176.300 -0.033 0.000 1.148 169 D CA 0.326 54.308 54.000 -0.029 0.000 0.844 169 D CB 0.335 41.120 40.800 -0.025 0.000 0.933 169 D HN 0.345 nan 8.370 nan 0.000 0.507 170 G N 0.104 108.875 108.800 -0.050 0.000 2.730 170 G HA2 0.232 4.192 3.960 -0.000 0.000 0.686 170 G HA3 0.232 4.192 3.960 -0.000 0.000 0.686 170 G C 0.252 175.099 174.900 -0.088 0.000 1.343 170 G CA -0.574 44.485 45.100 -0.069 0.000 0.826 170 G HN 0.675 nan 8.290 nan 0.000 0.582 171 G N -0.232 108.478 108.800 -0.150 0.000 2.631 171 G HA2 0.405 4.365 3.960 -0.000 0.000 0.504 171 G HA3 0.405 4.365 3.960 -0.000 0.000 0.504 171 G C -0.562 174.150 174.900 -0.314 0.000 1.306 171 G CA 0.604 45.620 45.100 -0.139 0.000 0.897 171 G HN 2.077 nan 8.290 nan 0.000 0.520 172 H N -1.670 117.451 119.070 0.085 0.000 2.747 172 H HA 0.634 5.190 4.556 -0.000 0.000 0.371 172 H C -1.120 174.325 175.328 0.196 0.000 1.161 172 H CA -0.452 55.666 56.048 0.117 0.000 1.167 172 H CB 1.976 31.794 29.762 0.092 0.000 1.732 172 H HN 0.717 nan 8.280 nan 0.000 0.544 173 Y N 2.751 123.163 120.300 0.187 0.000 2.376 173 Y HA 0.366 4.916 4.550 -0.000 0.000 0.326 173 Y C -1.502 174.516 175.900 0.197 0.000 0.970 173 Y CA -1.183 57.014 58.100 0.162 0.000 1.248 173 Y CB 0.245 38.776 38.460 0.119 0.000 1.117 173 Y HN 0.481 nan 8.280 nan 0.000 0.476 174 L N 6.707 127.917 121.223 -0.021 0.000 2.380 174 L HA 0.604 4.944 4.340 -0.000 0.000 0.273 174 L C -0.650 176.099 176.870 -0.203 0.000 1.138 174 L CA -0.820 53.985 54.840 -0.059 0.000 0.832 174 L CB 0.705 42.773 42.059 0.014 0.000 1.124 174 L HN 0.348 nan 8.230 nan 0.000 0.454 175 V N 1.942 121.804 119.914 -0.087 0.000 2.668 175 V HA 0.303 4.423 4.120 -0.000 0.000 0.304 175 V C -0.407 175.699 176.094 0.021 0.000 1.071 175 V CA -0.709 61.487 62.300 -0.173 0.000 0.894 175 V CB 1.880 33.605 31.823 -0.162 0.000 1.008 175 V HN 0.761 nan 8.190 nan 0.000 0.425 176 E N 3.295 123.483 120.200 -0.021 0.000 2.174 176 E HA 0.520 4.870 4.350 -0.000 0.000 0.282 176 E C -1.737 174.909 176.600 0.075 0.000 0.992 176 E CA -0.532 55.884 56.400 0.027 0.000 0.803 176 E CB 1.016 30.708 29.700 -0.014 0.000 1.090 176 E HN 0.481 nan 8.360 nan 0.000 0.396 177 F N 3.170 122.970 119.950 -0.249 0.000 2.421 177 F HA 0.399 4.926 4.527 0.000 0.000 0.337 177 F C 0.222 175.890 175.800 -0.220 0.000 1.105 177 F CA -0.705 57.150 58.000 -0.242 0.000 1.049 177 F CB 1.501 40.337 39.000 -0.272 0.000 1.139 177 F HN 0.249 nan 8.300 nan 0.000 0.479 178 K N 2.514 122.870 120.400 -0.074 0.000 2.579 178 K HA 0.523 4.843 4.320 -0.000 0.000 0.250 178 K C -1.060 175.450 176.600 -0.151 0.000 0.952 178 K CA -0.454 55.772 56.287 -0.103 0.000 0.857 178 K CB 1.872 34.312 32.500 -0.100 0.000 1.123 178 K HN 0.526 nan 8.250 nan 0.000 0.433 179 S N 2.460 118.037 115.700 -0.204 0.000 2.532 179 S HA 0.617 5.087 4.470 -0.000 0.000 0.301 179 S C -0.561 173.744 174.600 -0.492 0.000 1.083 179 S CA -0.756 57.223 58.200 -0.368 0.000 1.025 179 S CB 1.056 63.939 63.200 -0.528 0.000 1.056 179 S HN 0.358 nan 8.310 nan 0.000 0.494 180 I N 2.096 122.358 120.570 -0.513 0.000 2.499 180 I HA 0.402 4.572 4.170 -0.000 0.000 0.288 180 I C -1.532 174.363 176.117 -0.370 0.000 1.048 180 I CA -0.448 60.628 61.300 -0.374 0.000 1.062 180 I CB 1.234 39.140 38.000 -0.157 0.000 1.238 180 I HN 0.544 nan 8.210 nan 0.000 0.426 181 Y N 5.944 126.282 120.300 0.062 0.000 2.328 181 Y HA 0.720 5.270 4.550 0.000 0.000 0.333 181 Y C -0.357 175.715 175.900 0.286 0.000 0.958 181 Y CA -0.816 57.416 58.100 0.220 0.000 1.167 181 Y CB 1.561 40.077 38.460 0.093 0.000 1.151 181 Y HN 0.370 nan 8.280 nan 0.000 0.470 182 M N 3.438 123.314 119.600 0.461 0.000 2.134 182 M HA 0.638 5.118 4.480 -0.000 0.000 0.310 182 M C -0.305 176.164 176.300 0.281 0.000 0.966 182 M CA -0.651 54.857 55.300 0.348 0.000 0.922 182 M CB 1.717 34.423 32.600 0.177 0.000 1.537 182 M HN 0.732 nan 8.290 nan 0.000 0.424 183 A N 2.827 125.746 122.820 0.164 0.000 2.388 183 A HA 0.327 4.647 4.320 -0.000 0.000 0.257 183 A C 0.560 178.121 177.584 -0.040 0.000 1.095 183 A CA -0.364 51.605 52.037 -0.113 0.000 0.791 183 A CB 0.393 19.087 19.000 -0.511 0.000 1.029 183 A HN 0.950 nan 8.150 nan 0.000 0.489 184 K N 0.347 120.701 120.400 -0.077 0.000 2.487 184 K HA 0.046 4.366 4.320 -0.000 0.000 0.192 184 K C 0.389 176.952 176.600 -0.062 0.000 1.027 184 K CA 0.668 56.918 56.287 -0.061 0.000 1.054 184 K CB 0.111 32.563 32.500 -0.080 0.000 0.824 184 K HN 0.595 nan 8.250 nan 0.000 0.510 185 K N 1.330 121.680 120.400 -0.084 0.000 2.498 185 K HA 0.283 4.603 4.320 -0.000 0.000 0.254 185 K C -3.029 173.534 176.600 -0.062 0.000 0.933 185 K CA -2.137 54.110 56.287 -0.066 0.000 0.806 185 K CB 2.017 34.469 32.500 -0.080 0.000 1.301 185 K HN -0.335 nan 8.250 nan 0.000 0.432 186 P HA 0.046 nan 4.420 nan 0.000 0.275 186 P C -0.938 176.358 177.300 -0.006 0.000 1.276 186 P CA -0.395 62.708 63.100 0.005 0.000 0.782 186 P CB 0.603 32.311 31.700 0.014 0.000 0.851 187 V N 0.668 120.581 119.914 -0.002 0.000 3.126 187 V HA 0.462 4.582 4.120 -0.000 0.000 0.314 187 V C -0.126 176.023 176.094 0.091 0.000 1.138 187 V CA -1.242 61.052 62.300 -0.010 0.000 1.034 187 V CB 1.725 33.470 31.823 -0.130 0.000 1.075 187 V HN 0.183 nan 8.190 nan 0.000 0.442 188 Q N 1.249 121.088 119.800 0.065 0.000 2.274 188 Q HA 0.313 4.653 4.340 -0.000 0.000 0.280 188 Q C -0.941 175.145 176.000 0.145 0.000 1.047 188 Q CA 0.399 56.249 55.803 0.077 0.000 0.907 188 Q CB 0.681 29.434 28.738 0.026 0.000 1.171 188 Q HN 0.668 nan 8.270 nan 0.000 0.381 189 L N 7.095 128.366 121.223 0.081 0.000 2.307 189 L HA 0.426 4.766 4.340 -0.000 0.000 0.282 189 L C -1.760 175.081 176.870 -0.048 0.000 1.051 189 L CA -1.665 53.163 54.840 -0.021 0.000 0.804 189 L CB 1.393 43.401 42.059 -0.085 0.000 1.197 189 L HN 0.495 nan 8.230 nan 0.000 0.431 190 P HA 0.253 nan 4.420 nan 0.000 0.282 190 P C -0.350 176.947 177.300 -0.006 0.000 1.287 190 P CA -0.360 62.681 63.100 -0.099 0.000 0.792 190 P CB 1.091 32.637 31.700 -0.257 0.000 1.163 191 G N -1.292 107.537 108.800 0.048 0.000 2.641 191 G HA2 0.214 4.174 3.960 -0.000 0.000 0.239 191 G HA3 0.214 4.174 3.960 -0.000 0.000 0.239 191 G C -1.136 173.929 174.900 0.276 0.000 1.402 191 G CA -0.582 44.611 45.100 0.154 0.000 1.046 191 G HN 0.457 nan 8.290 nan 0.000 0.565 192 Y N 1.301 121.700 120.300 0.165 0.000 2.537 192 Y HA 0.420 4.970 4.550 -0.000 0.000 0.339 192 Y C 0.066 176.099 175.900 0.222 0.000 1.066 192 Y CA 0.142 58.333 58.100 0.153 0.000 1.357 192 Y CB -0.257 38.257 38.460 0.089 0.000 1.175 192 Y HN 0.492 nan 8.280 nan 0.000 0.525 193 Y N 2.994 123.149 120.300 -0.241 0.000 2.829 193 Y HA 0.697 5.247 4.550 0.000 0.000 0.322 193 Y C -2.255 173.330 175.900 -0.525 0.000 1.357 193 Y CA -1.882 56.106 58.100 -0.188 0.000 1.081 193 Y CB 1.245 39.653 38.460 -0.086 0.000 1.339 193 Y HN 0.319 nan 8.280 nan 0.000 0.469 194 Y N 0.226 120.378 120.300 -0.247 0.000 2.499 194 Y HA 0.689 5.239 4.550 -0.000 0.000 0.347 194 Y C -1.032 174.648 175.900 -0.368 0.000 0.987 194 Y CA -1.285 56.607 58.100 -0.347 0.000 1.044 194 Y CB 2.561 40.936 38.460 -0.143 0.000 1.245 194 Y HN 0.519 nan 8.280 nan 0.000 0.461 195 V N 3.037 122.820 119.914 -0.218 0.000 2.443 195 V HA 0.301 4.421 4.120 -0.000 0.000 0.293 195 V C -1.051 174.958 176.094 -0.143 0.000 1.021 195 V CA -0.932 61.241 62.300 -0.212 0.000 0.848 195 V CB 1.566 33.208 31.823 -0.302 0.000 0.998 195 V HN 0.687 nan 8.190 nan 0.000 0.424 196 D N 2.886 123.216 120.400 -0.116 0.000 2.210 196 D HA 0.669 5.309 4.640 -0.000 0.000 0.249 196 D C -0.284 175.946 176.300 -0.117 0.000 1.078 196 D CA 0.138 54.075 54.000 -0.104 0.000 0.875 196 D CB 1.997 42.748 40.800 -0.081 0.000 1.175 196 D HN 0.525 nan 8.370 nan 0.000 0.440 197 S N 1.324 116.952 115.700 -0.120 0.000 2.564 197 S HA 0.534 5.004 4.470 -0.000 0.000 0.274 197 S C -0.617 173.931 174.600 -0.086 0.000 1.124 197 S CA -0.928 57.198 58.200 -0.124 0.000 0.869 197 S CB 2.610 65.704 63.200 -0.177 0.000 1.105 197 S HN 0.344 nan 8.310 nan 0.000 0.472 198 K N 2.233 122.597 120.400 -0.060 0.000 2.716 198 K HA 0.431 4.751 4.320 -0.000 0.000 0.249 198 K C -1.869 174.739 176.600 0.013 0.000 1.004 198 K CA -0.357 55.935 56.287 0.009 0.000 0.968 198 K CB 0.955 33.494 32.500 0.066 0.000 1.214 198 K HN 0.658 nan 8.250 nan 0.000 0.476 199 L N 4.005 125.257 121.223 0.048 0.000 2.295 199 L HA 0.490 4.830 4.340 -0.000 0.000 0.285 199 L C -1.197 175.807 176.870 0.224 0.000 1.035 199 L CA -0.267 54.633 54.840 0.100 0.000 0.806 199 L CB 0.939 43.057 42.059 0.099 0.000 1.214 199 L HN 0.622 nan 8.230 nan 0.000 0.426 200 D N 5.790 126.344 120.400 0.257 0.000 2.619 200 D HA 0.370 5.010 4.640 -0.000 0.000 0.241 200 D C -0.525 175.955 176.300 0.300 0.000 1.087 200 D CA -0.295 53.879 54.000 0.289 0.000 0.851 200 D CB 2.754 43.737 40.800 0.305 0.000 1.474 200 D HN 0.250 nan 8.370 nan 0.000 0.478 201 I N 2.361 123.103 120.570 0.288 0.000 2.291 201 I HA 0.032 4.202 4.170 -0.000 0.000 0.292 201 I C 1.918 178.162 176.117 0.212 0.000 1.064 201 I CA -0.054 61.412 61.300 0.277 0.000 1.269 201 I CB 0.457 38.642 38.000 0.308 0.000 1.418 201 I HN 0.413 nan 8.210 nan 0.000 0.485 202 T N 1.707 116.364 114.554 0.171 0.000 2.896 202 T HA 0.026 4.376 4.350 -0.000 0.000 0.263 202 T C 0.766 175.487 174.700 0.036 0.000 1.050 202 T CA 0.516 62.677 62.100 0.103 0.000 1.140 202 T CB 0.069 68.991 68.868 0.089 0.000 0.877 202 T HN 0.612 nan 8.240 nan 0.000 0.457 203 S N 0.655 116.365 115.700 0.017 0.000 2.547 203 S HA 0.625 5.095 4.470 -0.000 0.000 0.270 203 S C -1.406 173.132 174.600 -0.104 0.000 1.150 203 S CA -1.053 57.087 58.200 -0.100 0.000 0.850 203 S CB 1.887 65.014 63.200 -0.120 0.000 1.118 203 S HN 0.989 nan 8.310 nan 0.000 0.461 204 H N -0.931 117.988 119.070 -0.251 0.000 3.068 204 H HA 0.687 5.243 4.556 0.000 0.000 0.342 204 H C -0.883 174.203 175.328 -0.403 0.000 1.284 204 H CA -0.898 54.903 56.048 -0.411 0.000 1.181 204 H CB 0.189 29.544 29.762 -0.678 0.000 1.898 204 H HN 0.705 nan 8.280 nan 0.000 0.540 205 N N 0.531 119.064 118.700 -0.278 0.000 2.405 205 N HA 0.043 4.783 4.740 -0.000 0.000 0.269 205 N C 0.897 176.284 175.510 -0.204 0.000 1.249 205 N CA -0.479 52.431 53.050 -0.233 0.000 0.974 205 N CB 0.526 38.912 38.487 -0.168 0.000 1.204 205 N HN 0.867 nan 8.380 nan 0.000 0.565 206 E N -0.561 119.554 120.200 -0.142 0.000 2.070 206 E HA -0.242 4.108 4.350 -0.000 0.000 0.197 206 E C 0.016 176.586 176.600 -0.051 0.000 1.004 206 E CA 1.844 58.192 56.400 -0.086 0.000 0.805 206 E CB -0.156 29.510 29.700 -0.056 0.000 0.744 206 E HN 0.798 nan 8.360 nan 0.000 0.451 207 D N -2.114 118.260 120.400 -0.043 0.000 2.368 207 D HA -0.091 4.549 4.640 -0.000 0.000 0.218 207 D C -0.236 176.125 176.300 0.101 0.000 1.112 207 D CA -0.388 53.632 54.000 0.034 0.000 0.834 207 D CB -0.634 40.168 40.800 0.004 0.000 0.953 207 D HN 0.172 nan 8.370 nan 0.000 0.505 208 Y N 0.079 120.295 120.300 -0.141 0.000 3.689 208 Y HA -0.291 4.259 4.550 0.000 0.000 0.221 208 Y C 1.543 177.266 175.900 -0.296 0.000 1.247 208 Y CA 0.924 58.860 58.100 -0.273 0.000 1.671 208 Y CB -2.610 35.681 38.460 -0.281 0.000 1.521 208 Y HN 0.285 nan 8.280 nan 0.000 0.632 209 T N -3.293 111.195 114.554 -0.110 0.000 3.051 209 T HA 0.333 4.683 4.350 -0.000 0.000 0.255 209 T C 0.514 175.129 174.700 -0.141 0.000 1.085 209 T CA 0.547 62.598 62.100 -0.081 0.000 1.109 209 T CB 0.678 69.528 68.868 -0.030 0.000 0.921 209 T HN 0.309 nan 8.240 nan 0.000 0.488 210 I N 1.814 122.258 120.570 -0.210 0.000 2.468 210 I HA 0.540 4.710 4.170 -0.000 0.000 0.285 210 I C -1.349 174.581 176.117 -0.312 0.000 1.039 210 I CA -1.155 60.017 61.300 -0.213 0.000 1.074 210 I CB 2.488 40.401 38.000 -0.144 0.000 1.228 210 I HN -0.102 nan 8.210 nan 0.000 0.436 211 V N 5.333 125.022 119.914 -0.376 0.000 2.760 211 V HA 0.426 4.546 4.120 -0.000 0.000 0.309 211 V C -0.547 175.435 176.094 -0.186 0.000 1.077 211 V CA -0.709 61.351 62.300 -0.399 0.000 0.910 211 V CB 2.405 33.669 31.823 -0.933 0.000 1.008 211 V HN 0.643 nan 8.190 nan 0.000 0.424 212 E N 3.029 123.181 120.200 -0.080 0.000 2.187 212 E HA 0.624 4.974 4.350 -0.000 0.000 0.268 212 E C -1.177 175.486 176.600 0.105 0.000 0.896 212 E CA -0.629 55.775 56.400 0.007 0.000 0.766 212 E CB 2.463 32.160 29.700 -0.006 0.000 1.142 212 E HN 0.663 nan 8.360 nan 0.000 0.408 213 Q N 1.556 121.456 119.800 0.165 0.000 2.433 213 Q HA 0.498 4.838 4.340 -0.000 0.000 0.279 213 Q C -1.510 174.650 176.000 0.267 0.000 1.105 213 Q CA -1.047 54.906 55.803 0.249 0.000 0.815 213 Q CB 2.568 31.501 28.738 0.326 0.000 1.403 213 Q HN 0.514 nan 8.270 nan 0.000 0.435 214 Y N 0.167 120.563 120.300 0.160 0.000 2.492 214 Y HA 0.460 5.010 4.550 -0.000 0.000 0.346 214 Y C -1.555 174.434 175.900 0.148 0.000 0.997 214 Y CA -0.667 57.515 58.100 0.136 0.000 1.025 214 Y CB 2.020 40.546 38.460 0.109 0.000 1.263 214 Y HN 0.688 nan 8.280 nan 0.000 0.454 215 E N 5.985 125.654 120.200 -0.884 0.000 2.278 215 E HA 0.338 4.688 4.350 -0.000 0.000 0.272 215 E C -1.716 174.414 176.600 -0.784 0.000 0.890 215 E CA -0.983 55.026 56.400 -0.651 0.000 0.770 215 E CB 1.602 31.159 29.700 -0.239 0.000 1.212 215 E HN 0.824 nan 8.360 nan 0.000 0.415 216 R N 2.814 123.026 120.500 -0.480 0.000 2.295 216 R HA 0.400 4.740 4.340 -0.000 0.000 0.324 216 R C -1.421 174.797 176.300 -0.136 0.000 0.968 216 R CA -0.132 55.867 56.100 -0.168 0.000 0.837 216 R CB 1.779 32.142 30.300 0.105 0.000 1.133 216 R HN 0.454 nan 8.270 nan 0.000 0.450 217 T N 3.251 117.722 114.554 -0.137 0.000 3.011 217 T HA 0.335 4.685 4.350 -0.000 0.000 0.303 217 T C -1.579 173.042 174.700 -0.131 0.000 0.997 217 T CA -0.566 61.456 62.100 -0.129 0.000 1.007 217 T CB 1.075 69.863 68.868 -0.133 0.000 1.017 217 T HN 0.719 nan 8.240 nan 0.000 0.443 218 E N 2.049 122.169 120.200 -0.134 0.000 2.293 218 E HA 0.597 4.947 4.350 -0.000 0.000 0.270 218 E C -0.261 176.235 176.600 -0.175 0.000 0.879 218 E CA -1.196 55.117 56.400 -0.145 0.000 0.756 218 E CB 2.064 31.705 29.700 -0.098 0.000 1.208 218 E HN 0.715 nan 8.360 nan 0.000 0.428 219 G N 1.853 110.493 108.800 -0.267 0.000 2.389 219 G HA2 0.667 4.627 3.960 -0.000 0.000 0.317 219 G HA3 0.667 4.627 3.960 -0.000 0.000 0.317 219 G C -0.549 174.299 174.900 -0.088 0.000 1.137 219 G CA -0.379 44.590 45.100 -0.219 0.000 0.870 219 G HN 0.553 nan 8.290 nan 0.000 0.496 220 R N 0.171 120.710 120.500 0.064 0.000 2.728 220 R HA 0.366 4.706 4.340 -0.000 0.000 0.274 220 R C -1.254 175.139 176.300 0.156 0.000 1.030 220 R CA -1.037 55.087 56.100 0.040 0.000 0.876 220 R CB 0.892 31.217 30.300 0.043 0.000 1.259 220 R HN 0.489 nan 8.270 nan 0.000 0.468 221 H N 0.195 119.399 119.070 0.224 0.000 2.505 221 H HA 0.169 4.725 4.556 -0.000 0.000 0.358 221 H C -0.215 175.287 175.328 0.291 0.000 1.304 221 H CA -0.179 56.047 56.048 0.297 0.000 1.393 221 H CB 0.631 30.522 29.762 0.215 0.000 1.591 221 H HN 0.426 nan 8.280 nan 0.000 0.595 222 H N 1.301 120.620 119.070 0.414 0.000 2.790 222 H HA -0.041 4.515 4.556 -0.000 0.000 0.358 222 H C 1.095 176.485 175.328 0.104 0.000 1.103 222 H CA 0.053 56.186 56.048 0.142 0.000 1.426 222 H CB 0.766 30.629 29.762 0.169 0.000 1.424 222 H HN 0.463 nan 8.280 nan 0.000 0.599 223 L N 4.049 125.110 121.223 -0.270 0.000 2.265 223 L HA -0.192 4.148 4.340 -0.000 0.000 0.215 223 L C 2.042 179.133 176.870 0.369 0.000 1.117 223 L CA 0.387 55.232 54.840 0.008 0.000 0.782 223 L CB -0.350 41.641 42.059 -0.113 0.000 0.914 223 L HN 0.518 nan 8.230 nan 0.000 0.441 224 F N -0.175 119.936 119.950 0.269 0.000 2.293 224 F HA 0.022 4.549 4.527 -0.000 0.000 0.300 224 F C 1.265 177.132 175.800 0.112 0.000 1.086 224 F CA 0.671 58.793 58.000 0.203 0.000 1.375 224 F CB -0.346 38.800 39.000 0.243 0.000 1.045 224 F HN -0.060 nan 8.300 nan 0.000 0.516 225 L N 0.000 121.392 121.223 0.282 0.000 2.949 225 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 225 L CA 0.000 54.920 54.840 0.134 0.000 0.813 225 L CB 0.000 42.113 42.059 0.090 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502