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 1gt7_1_T DATA FIRST_RESID 1 DATA SEQUENCE MQNITQSWFV QGMIKATTDA WLKGWDERNG GNLTLRLDDA DIAPYHDNFH DATA SEQUENCE QQPRYIPLSQ PMPLLANTPF IVTGSGKFFR NVQLDPAANL GIVKVDSDGA DATA SEQUENCE GYHILWGLTN EAVPTSELPA HFLSHCERIK ATNGKDRVIM HCHATNLIAL DATA SEQUENCE TYVLENDTAV FTRQLWEGST ECLVVFPDGV GILPWMVPGT DEIGQATAQE DATA SEQUENCE MQKHSLVLWP FHGVFGSGPT LDETFGLIDT AEKSAQVLVK VYSMGGMKQT DATA SEQUENCE ISREELIALG KRFGVTPLAS ALAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.029 0.000 0.988 1 M CB 0.000 32.564 32.600 -0.060 0.000 1.302 2 Q N 2.920 122.728 119.800 0.013 0.000 2.361 2 Q HA 0.116 4.456 4.340 -0.000 0.000 0.276 2 Q C -0.643 175.425 176.000 0.113 0.000 1.022 2 Q CA 0.118 55.953 55.803 0.055 0.000 0.898 2 Q CB 0.580 29.363 28.738 0.074 0.000 1.246 2 Q HN 0.756 nan 8.270 nan 0.000 0.410 3 N N 3.737 122.470 118.700 0.055 0.000 2.518 3 N HA -0.057 4.683 4.740 -0.000 0.000 0.266 3 N C 0.957 176.398 175.510 -0.115 0.000 1.196 3 N CA 0.166 53.224 53.050 0.014 0.000 0.947 3 N CB 0.612 39.096 38.487 -0.006 0.000 1.098 3 N HN 0.839 nan 8.380 nan 0.000 0.450 4 I N 2.620 123.015 120.570 -0.291 0.000 2.502 4 I HA -0.308 3.862 4.170 -0.000 0.000 0.258 4 I C 1.994 177.604 176.117 -0.846 0.000 1.172 4 I CA 1.454 62.218 61.300 -0.892 0.000 1.430 4 I CB -0.096 37.332 38.000 -0.953 0.000 1.086 4 I HN 0.735 nan 8.210 nan 0.000 0.440 5 T N -1.897 112.377 114.554 -0.468 0.000 2.929 5 T HA -0.170 4.180 4.350 -0.000 0.000 0.271 5 T C 1.567 176.070 174.700 -0.327 0.000 1.085 5 T CA 0.841 62.746 62.100 -0.325 0.000 1.125 5 T CB -0.207 68.612 68.868 -0.083 0.000 0.874 5 T HN 0.364 nan 8.240 nan 0.000 0.494 6 Q N 1.881 121.497 119.800 -0.307 0.000 2.360 6 Q HA 0.245 4.585 4.340 -0.000 0.000 0.202 6 Q C 1.203 177.027 176.000 -0.294 0.000 0.915 6 Q CA 0.118 55.789 55.803 -0.220 0.000 0.943 6 Q CB 0.181 28.858 28.738 -0.101 0.000 1.064 6 Q HN 0.819 nan 8.270 nan 0.000 0.511 7 S N 0.218 115.557 115.700 -0.603 0.000 2.596 7 S HA 0.042 4.512 4.470 -0.000 0.000 0.260 7 S C 1.198 175.430 174.600 -0.614 0.000 1.336 7 S CA -0.636 57.106 58.200 -0.764 0.000 0.993 7 S CB 0.387 62.519 63.200 -1.779 0.000 0.923 7 S HN 0.568 nan 8.310 nan 0.000 0.567 8 W N 1.697 122.749 121.300 -0.412 0.000 2.388 8 W HA -0.128 4.532 4.660 -0.000 0.000 0.294 8 W C 1.424 177.830 176.519 -0.188 0.000 1.212 8 W CA 0.989 58.221 57.345 -0.188 0.000 1.271 8 W CB -1.088 28.369 29.460 -0.004 0.000 1.126 8 W HN 0.803 nan 8.180 nan 0.000 0.535 9 F N 0.796 120.049 119.950 -1.162 0.000 2.234 9 F HA 0.055 4.582 4.527 -0.000 0.000 0.296 9 F C 2.174 177.672 175.800 -0.503 0.000 1.089 9 F CA 0.881 58.201 58.000 -1.132 0.000 1.343 9 F CB -1.608 36.470 39.000 -1.537 0.000 1.040 9 F HN -0.250 nan 8.300 nan 0.000 0.498 10 V N 0.686 120.111 119.914 -0.815 0.000 2.453 10 V HA -0.196 3.924 4.120 -0.000 0.000 0.247 10 V C 2.574 178.517 176.094 -0.251 0.000 1.048 10 V CA 1.657 63.715 62.300 -0.404 0.000 1.049 10 V CB -0.692 30.834 31.823 -0.495 0.000 0.672 10 V HN 0.351 nan 8.190 nan 0.000 0.457 11 Q N 0.306 119.945 119.800 -0.268 0.000 2.119 11 Q HA -0.107 4.233 4.340 -0.000 0.000 0.201 11 Q C 2.400 178.365 176.000 -0.058 0.000 0.972 11 Q CA 1.805 57.531 55.803 -0.129 0.000 0.847 11 Q CB -0.734 27.946 28.738 -0.096 0.000 0.903 11 Q HN 0.674 nan 8.270 nan 0.000 0.433 12 G N 0.408 109.200 108.800 -0.014 0.000 2.408 12 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.217 12 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.217 12 G C 1.458 176.368 174.900 0.016 0.000 1.150 12 G CA 0.447 45.585 45.100 0.064 0.000 0.776 12 G HN 0.158 nan 8.290 nan 0.000 0.542 13 M N 0.365 119.954 119.600 -0.019 0.000 2.117 13 M HA 0.073 4.552 4.480 -0.000 0.000 0.262 13 M C 2.619 178.872 176.300 -0.079 0.000 1.065 13 M CA 0.941 56.219 55.300 -0.037 0.000 1.114 13 M CB -0.888 31.697 32.600 -0.025 0.000 1.361 13 M HN 0.227 nan 8.290 nan 0.000 0.408 14 I N -0.090 120.437 120.570 -0.071 0.000 2.226 14 I HA -0.330 3.840 4.170 -0.000 0.000 0.245 14 I C 2.642 178.717 176.117 -0.070 0.000 1.100 14 I CA 1.277 62.534 61.300 -0.072 0.000 1.374 14 I CB -0.456 37.509 38.000 -0.059 0.000 1.057 14 I HN 0.344 nan 8.210 nan 0.000 0.413 15 K N 1.268 121.629 120.400 -0.064 0.000 2.026 15 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 15 K C 2.218 178.748 176.600 -0.117 0.000 1.048 15 K CA 1.603 57.841 56.287 -0.082 0.000 0.929 15 K CB -0.108 32.348 32.500 -0.075 0.000 0.713 15 K HN 0.283 nan 8.250 nan 0.000 0.439 16 A N 0.772 123.537 122.820 -0.092 0.000 1.898 16 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 16 A C 2.191 179.778 177.584 0.005 0.000 1.181 16 A CA 2.250 54.256 52.037 -0.051 0.000 0.620 16 A CB -1.105 17.934 19.000 0.066 0.000 0.819 16 A HN 0.641 nan 8.150 nan 0.000 0.442 17 T N -2.943 111.510 114.554 -0.169 0.000 2.821 17 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 17 T C 1.805 176.524 174.700 0.031 0.000 1.046 17 T CA 1.981 63.859 62.100 -0.369 0.000 1.139 17 T CB -1.010 67.402 68.868 -0.760 0.000 0.871 17 T HN 0.329 nan 8.240 nan 0.000 0.454 18 T N 2.010 116.582 114.554 0.029 0.000 2.777 18 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 18 T C 1.699 176.492 174.700 0.154 0.000 1.040 18 T CA 1.452 63.633 62.100 0.134 0.000 1.141 18 T CB -0.573 68.328 68.868 0.056 0.000 0.868 18 T HN 0.378 nan 8.240 nan 0.000 0.444 19 D N 1.420 121.837 120.400 0.028 0.000 2.117 19 D HA -0.008 4.632 4.640 -0.000 0.000 0.197 19 D C 2.361 178.717 176.300 0.092 0.000 0.987 19 D CA 1.278 55.251 54.000 -0.045 0.000 0.829 19 D CB -0.514 40.050 40.800 -0.393 0.000 0.961 19 D HN 0.399 nan 8.370 nan 0.000 0.460 20 A N 0.962 123.984 122.820 0.337 0.000 1.933 20 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 20 A C 2.136 179.815 177.584 0.159 0.000 1.175 20 A CA 1.252 53.476 52.037 0.313 0.000 0.628 20 A CB -1.171 18.238 19.000 0.682 0.000 0.814 20 A HN 0.525 nan 8.150 nan 0.000 0.444 21 W N 0.864 122.252 121.300 0.147 0.000 2.355 21 W HA -0.189 4.471 4.660 -0.000 0.000 0.309 21 W C 1.463 177.960 176.519 -0.036 0.000 1.206 21 W CA 1.738 59.131 57.345 0.081 0.000 1.284 21 W CB -0.493 29.042 29.460 0.125 0.000 1.145 21 W HN 0.291 nan 8.180 nan 0.000 0.502 22 L N 1.244 122.288 121.223 -0.299 0.000 2.191 22 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 22 L C 2.604 179.189 176.870 -0.475 0.000 1.103 22 L CA 1.172 55.752 54.840 -0.434 0.000 0.769 22 L CB -0.810 41.151 42.059 -0.164 0.000 0.908 22 L HN -0.170 nan 8.230 nan 0.000 0.438 23 K N 0.288 120.360 120.400 -0.548 0.000 2.365 23 K HA 0.014 4.334 4.320 -0.000 0.000 0.199 23 K C 1.344 177.564 176.600 -0.634 0.000 1.045 23 K CA 0.937 56.748 56.287 -0.793 0.000 0.962 23 K CB -0.201 31.219 32.500 -1.800 0.000 0.759 23 K HN 0.420 nan 8.250 nan 0.000 0.469 24 G N 0.591 109.081 108.800 -0.516 0.000 2.149 24 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.235 24 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.235 24 G C 0.138 175.060 174.900 0.037 0.000 1.018 24 G CA 0.075 44.994 45.100 -0.302 0.000 0.728 24 G HN 0.214 nan 8.290 nan 0.000 0.508 25 W N 0.501 121.741 121.300 -0.100 0.000 3.278 25 W HA 0.392 5.052 4.660 -0.000 0.000 0.308 25 W C 0.382 176.804 176.519 -0.161 0.000 1.253 25 W CA -0.183 57.108 57.345 -0.089 0.000 1.759 25 W CB 0.260 29.665 29.460 -0.092 0.000 1.093 25 W HN 0.304 nan 8.180 nan 0.000 0.648 26 D N 1.551 121.984 120.400 0.054 0.000 2.849 26 D HA -0.022 4.618 4.640 -0.000 0.000 0.314 26 D C 0.234 176.537 176.300 0.006 0.000 1.210 26 D CA 0.063 53.968 54.000 -0.158 0.000 0.756 26 D CB 0.973 41.575 40.800 -0.329 0.000 1.222 26 D HN 0.064 nan 8.370 nan 0.000 0.521 27 E N 1.076 121.284 120.200 0.015 0.000 2.436 27 E HA 0.026 4.376 4.350 -0.000 0.000 0.262 27 E C 0.873 177.354 176.600 -0.199 0.000 1.063 27 E CA -0.018 56.410 56.400 0.047 0.000 0.944 27 E CB 1.794 31.518 29.700 0.039 0.000 0.950 27 E HN 0.261 nan 8.360 nan 0.000 0.444 28 R N 1.460 121.699 120.500 -0.435 0.000 3.793 28 R HA -0.309 4.031 4.340 -0.000 0.000 0.464 28 R C 1.007 176.657 176.300 -1.082 0.000 0.241 28 R CA 2.443 57.930 56.100 -1.022 0.000 1.464 28 R CB -1.373 28.666 30.300 -0.434 0.000 0.954 28 R HN 0.953 nan 8.270 nan 0.000 0.583 29 N N 0.929 119.325 118.700 -0.507 0.000 2.238 29 N HA 0.092 4.832 4.740 -0.000 0.000 0.222 29 N C 0.123 175.492 175.510 -0.236 0.000 1.133 29 N CA 0.578 53.502 53.050 -0.209 0.000 0.854 29 N CB 0.700 39.216 38.487 0.048 0.000 1.041 29 N HN 0.528 nan 8.380 nan 0.000 0.510 30 G N 0.085 108.670 108.800 -0.359 0.000 2.305 30 G HA2 0.421 4.381 3.960 -0.000 0.000 0.243 30 G HA3 0.421 4.381 3.960 -0.000 0.000 0.243 30 G C 0.601 174.932 174.900 -0.948 0.000 1.288 30 G CA 0.507 45.226 45.100 -0.636 0.000 0.901 30 G HN 0.585 nan 8.290 nan 0.000 0.516 31 G N 1.693 109.976 108.800 -0.861 0.000 2.707 31 G HA2 0.303 4.263 3.960 -0.000 0.000 0.686 31 G HA3 0.303 4.263 3.960 -0.000 0.000 0.686 31 G C -0.707 174.064 174.900 -0.216 0.000 1.315 31 G CA -0.239 44.399 45.100 -0.771 0.000 0.832 31 G HN 1.991 nan 8.290 nan 0.000 0.573 32 N N -1.267 117.507 118.700 0.124 0.000 2.935 32 N HA 0.711 5.451 4.740 -0.000 0.000 0.248 32 N C -1.259 174.429 175.510 0.297 0.000 1.276 32 N CA -0.927 52.293 53.050 0.283 0.000 0.906 32 N CB 1.750 40.321 38.487 0.141 0.000 1.564 32 N HN 0.931 nan 8.380 nan 0.000 0.500 33 L N 0.484 121.801 121.223 0.156 0.000 2.455 33 L HA 0.836 5.176 4.340 -0.000 0.000 0.264 33 L C -1.257 175.653 176.870 0.068 0.000 0.968 33 L CA -0.449 54.497 54.840 0.178 0.000 0.827 33 L CB 2.259 44.379 42.059 0.102 0.000 1.317 33 L HN 1.031 nan 8.230 nan 0.000 0.407 34 T N 1.645 116.343 114.554 0.240 0.000 2.952 34 T HA 0.606 4.956 4.350 -0.000 0.000 0.305 34 T C -1.237 173.759 174.700 0.493 0.000 1.064 34 T CA -0.653 61.630 62.100 0.304 0.000 1.008 34 T CB 1.993 71.055 68.868 0.324 0.000 1.078 34 T HN 0.403 nan 8.240 nan 0.000 0.459 35 L N 1.890 123.354 121.223 0.401 0.000 2.381 35 L HA 0.693 5.033 4.340 -0.000 0.000 0.274 35 L C -0.092 176.903 176.870 0.208 0.000 0.988 35 L CA -0.848 54.195 54.840 0.338 0.000 0.824 35 L CB 1.963 44.148 42.059 0.210 0.000 1.263 35 L HN 0.893 nan 8.230 nan 0.000 0.410 36 R N 4.361 124.903 120.500 0.071 0.000 2.389 36 R HA 0.624 4.964 4.340 -0.000 0.000 0.295 36 R C -1.169 174.941 176.300 -0.316 0.000 1.075 36 R CA -0.159 55.641 56.100 -0.499 0.000 1.005 36 R CB 0.466 30.478 30.300 -0.481 0.000 0.987 36 R HN 0.825 nan 8.270 nan 0.000 0.452 37 L N 2.001 122.963 121.223 -0.435 0.000 2.260 37 L HA 0.515 4.855 4.340 -0.000 0.000 0.265 37 L C -0.405 176.337 176.870 -0.215 0.000 1.015 37 L CA -1.189 53.498 54.840 -0.255 0.000 0.826 37 L CB 1.789 43.612 42.059 -0.394 0.000 1.373 37 L HN 0.617 nan 8.230 nan 0.000 0.450 38 D N -1.057 119.281 120.400 -0.103 0.000 2.392 38 D HA 0.166 4.806 4.640 -0.000 0.000 0.246 38 D C 0.065 176.340 176.300 -0.042 0.000 1.013 38 D CA -0.465 53.499 54.000 -0.060 0.000 0.993 38 D CB 1.538 42.343 40.800 0.010 0.000 1.219 38 D HN 0.395 nan 8.370 nan 0.000 0.538 39 D N 0.341 120.736 120.400 -0.008 0.000 2.144 39 D HA -0.115 4.525 4.640 -0.000 0.000 0.199 39 D C 1.695 178.042 176.300 0.078 0.000 0.984 39 D CA 0.933 54.956 54.000 0.039 0.000 0.834 39 D CB 0.098 40.926 40.800 0.047 0.000 0.955 39 D HN 0.409 nan 8.370 nan 0.000 0.465 40 A N 1.486 124.351 122.820 0.074 0.000 1.902 40 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 40 A C 1.833 179.518 177.584 0.169 0.000 1.181 40 A CA 1.606 53.704 52.037 0.101 0.000 0.623 40 A CB -0.341 18.709 19.000 0.082 0.000 0.818 40 A HN 0.061 nan 8.150 nan 0.000 0.443 41 D N 0.214 120.727 120.400 0.188 0.000 2.123 41 D HA -0.176 4.464 4.640 -0.000 0.000 0.196 41 D C 1.820 178.306 176.300 0.310 0.000 0.992 41 D CA 1.970 56.153 54.000 0.305 0.000 0.833 41 D CB -0.357 40.512 40.800 0.116 0.000 0.954 41 D HN 0.772 nan 8.370 nan 0.000 0.455 42 I N -2.636 118.037 120.570 0.172 0.000 3.783 42 I HA 0.287 4.457 4.170 -0.000 0.000 0.310 42 I C 2.153 178.501 176.117 0.385 0.000 1.274 42 I CA 0.037 61.541 61.300 0.341 0.000 1.294 42 I CB 0.076 38.215 38.000 0.232 0.000 1.051 42 I HN -0.222 nan 8.210 nan 0.000 0.435 43 A N 2.814 125.796 122.820 0.269 0.000 1.903 43 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 43 A C 0.268 177.888 177.584 0.060 0.000 1.191 43 A CA 2.075 54.234 52.037 0.204 0.000 0.638 43 A CB -2.105 16.952 19.000 0.096 0.000 0.823 43 A HN 0.430 nan 8.150 nan 0.000 0.451 44 P HA -0.098 nan 4.420 nan 0.000 0.225 44 P C 0.090 177.078 177.300 -0.521 0.000 1.148 44 P CA 0.944 63.806 63.100 -0.396 0.000 0.779 44 P CB -0.149 31.136 31.700 -0.693 0.000 0.780 45 Y N -3.233 117.027 120.300 -0.066 0.000 2.658 45 Y HA 0.143 4.693 4.550 -0.000 0.000 0.276 45 Y C 1.723 177.224 175.900 -0.665 0.000 1.167 45 Y CA -0.254 57.697 58.100 -0.248 0.000 1.230 45 Y CB -0.696 37.672 38.460 -0.153 0.000 1.144 45 Y HN 0.020 nan 8.280 nan 0.000 0.529 46 H N -0.036 118.601 119.070 -0.722 0.000 2.460 46 H HA -0.166 4.390 4.556 -0.000 0.000 0.297 46 H C 1.366 176.404 175.328 -0.484 0.000 1.103 46 H CA 1.813 57.310 56.048 -0.918 0.000 1.292 46 H CB -0.064 29.474 29.762 -0.372 0.000 1.376 46 H HN 0.313 nan 8.280 nan 0.000 0.531 47 D N -0.301 120.012 120.400 -0.146 0.000 2.265 47 D HA -0.112 4.528 4.640 -0.000 0.000 0.208 47 D C 0.927 177.221 176.300 -0.009 0.000 0.977 47 D CA 1.017 54.991 54.000 -0.044 0.000 0.871 47 D CB -0.336 40.452 40.800 -0.019 0.000 0.925 47 D HN 0.538 nan 8.370 nan 0.000 0.485 48 N N -0.875 117.791 118.700 -0.057 0.000 2.280 48 N HA 0.029 4.769 4.740 -0.000 0.000 0.192 48 N C -0.419 175.299 175.510 0.346 0.000 1.109 48 N CA -0.295 52.830 53.050 0.125 0.000 0.855 48 N CB 0.324 38.867 38.487 0.093 0.000 0.974 48 N HN -0.055 nan 8.380 nan 0.000 0.482 49 F N 1.668 121.655 119.950 0.061 0.000 2.456 49 F HA 0.153 4.680 4.527 -0.000 0.000 0.358 49 F C 1.152 176.988 175.800 0.060 0.000 1.095 49 F CA -1.298 56.722 58.000 0.033 0.000 1.216 49 F CB -0.322 38.649 39.000 -0.048 0.000 1.125 49 F HN 0.057 nan 8.300 nan 0.000 0.549 50 H N 2.824 122.070 119.070 0.293 0.000 2.972 50 H HA -0.029 4.527 4.556 -0.000 0.000 0.343 50 H C 1.189 176.605 175.328 0.147 0.000 1.054 50 H CA -0.019 56.129 56.048 0.168 0.000 1.412 50 H CB 0.856 30.679 29.762 0.101 0.000 1.385 50 H HN 0.446 nan 8.280 nan 0.000 0.600 51 Q N 1.787 121.737 119.800 0.250 0.000 2.084 51 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 51 Q C 0.660 176.738 176.000 0.131 0.000 0.978 51 Q CA 1.225 57.126 55.803 0.164 0.000 0.844 51 Q CB 0.009 28.821 28.738 0.123 0.000 0.898 51 Q HN 0.674 nan 8.270 nan 0.000 0.426 52 Q N 0.672 120.543 119.800 0.120 0.000 2.824 52 Q HA 0.337 4.677 4.340 -0.000 0.000 0.371 52 Q C -2.498 173.565 176.000 0.105 0.000 1.071 52 Q CA -2.368 53.488 55.803 0.088 0.000 1.064 52 Q CB -0.227 28.543 28.738 0.053 0.000 1.332 52 Q HN -0.062 nan 8.270 nan 0.000 0.445 53 P HA -0.076 nan 4.420 nan 0.000 0.257 53 P C -0.286 177.163 177.300 0.247 0.000 1.162 53 P CA 0.393 63.614 63.100 0.201 0.000 0.762 53 P CB 0.417 32.227 31.700 0.184 0.000 0.753 54 R N 2.361 122.949 120.500 0.146 0.000 2.570 54 R HA 0.114 4.454 4.340 -0.000 0.000 0.277 54 R C -0.007 176.356 176.300 0.104 0.000 1.039 54 R CA 0.206 56.362 56.100 0.093 0.000 1.065 54 R CB 0.001 30.305 30.300 0.006 0.000 0.964 54 R HN 0.478 nan 8.270 nan 0.000 0.428 55 Y N 3.746 123.983 120.300 -0.105 0.000 2.341 55 Y HA 0.495 5.045 4.550 -0.000 0.000 0.337 55 Y C -0.716 174.970 175.900 -0.356 0.000 1.014 55 Y CA -0.833 57.057 58.100 -0.350 0.000 1.111 55 Y CB 0.879 39.116 38.460 -0.371 0.000 1.194 55 Y HN 0.411 nan 8.280 nan 0.000 0.462 56 I N 8.809 128.573 120.570 -1.344 0.000 2.534 56 I HA 0.347 4.517 4.170 -0.000 0.000 0.288 56 I C -2.515 172.799 176.117 -1.339 0.000 1.077 56 I CA -2.331 58.317 61.300 -1.087 0.000 1.051 56 I CB 2.484 39.975 38.000 -0.848 0.000 1.234 56 I HN 0.480 nan 8.210 nan 0.000 0.425 57 P HA 0.113 nan 4.420 nan 0.000 0.271 57 P C -0.727 176.413 177.300 -0.267 0.000 1.216 57 P CA -0.441 62.416 63.100 -0.405 0.000 0.776 57 P CB 1.126 32.758 31.700 -0.113 0.000 0.881 58 L N 2.789 123.946 121.223 -0.110 0.000 2.417 58 L HA 0.039 4.378 4.340 -0.000 0.000 0.268 58 L C 2.077 178.964 176.870 0.029 0.000 1.158 58 L CA 0.697 55.564 54.840 0.044 0.000 0.819 58 L CB 0.095 42.236 42.059 0.137 0.000 1.112 58 L HN 0.536 nan 8.230 nan 0.000 0.458 59 S N 1.973 117.697 115.700 0.039 0.000 2.392 59 S HA -0.180 4.289 4.470 -0.000 0.000 0.232 59 S C 0.449 175.065 174.600 0.027 0.000 1.041 59 S CA 1.276 59.489 58.200 0.021 0.000 1.026 59 S CB -0.336 62.875 63.200 0.018 0.000 0.845 59 S HN 0.737 nan 8.310 nan 0.000 0.465 60 Q N -0.084 119.744 119.800 0.047 0.000 2.386 60 Q HA 0.552 4.891 4.340 -0.000 0.000 0.274 60 Q C -3.561 172.478 176.000 0.065 0.000 1.011 60 Q CA -2.261 53.569 55.803 0.046 0.000 0.867 60 Q CB 1.144 29.904 28.738 0.037 0.000 1.409 60 Q HN -0.029 nan 8.270 nan 0.000 0.395 61 P HA 0.007 nan 4.420 nan 0.000 0.264 61 P C -0.926 176.416 177.300 0.069 0.000 1.179 61 P CA 0.586 63.725 63.100 0.066 0.000 0.763 61 P CB 0.283 32.013 31.700 0.051 0.000 0.806 62 M N 4.809 124.454 119.600 0.077 0.000 2.850 62 M HA 0.167 4.647 4.480 -0.000 0.000 0.288 62 M C -1.748 174.585 176.300 0.055 0.000 1.450 62 M CA -1.337 54.004 55.300 0.069 0.000 0.555 62 M CB 2.128 34.778 32.600 0.084 0.000 1.507 62 M HN 0.231 nan 8.290 nan 0.000 0.415 63 P HA -0.181 nan 4.420 nan 0.000 0.219 63 P C 1.270 178.591 177.300 0.036 0.000 1.146 63 P CA 1.055 64.181 63.100 0.043 0.000 0.808 63 P CB 0.308 32.031 31.700 0.038 0.000 0.779 64 L N -0.976 120.268 121.223 0.034 0.000 2.362 64 L HA -0.023 4.317 4.340 -0.000 0.000 0.219 64 L C 1.956 178.840 176.870 0.024 0.000 1.134 64 L CA 1.445 56.303 54.840 0.030 0.000 0.807 64 L CB -0.796 41.284 42.059 0.036 0.000 0.927 64 L HN -0.133 nan 8.230 nan 0.000 0.447 65 L N -0.199 121.036 121.223 0.020 0.000 2.700 65 L HA 0.361 4.700 4.340 -0.000 0.000 0.234 65 L C 1.030 177.909 176.870 0.015 0.000 1.156 65 L CA -0.268 54.575 54.840 0.005 0.000 0.946 65 L CB -0.509 41.523 42.059 -0.044 0.000 1.216 65 L HN 0.194 nan 8.230 nan 0.000 0.493 66 A N 0.410 123.247 122.820 0.028 0.000 2.540 66 A HA 0.070 4.390 4.320 -0.000 0.000 0.239 66 A C 1.004 178.608 177.584 0.034 0.000 1.061 66 A CA 0.120 52.184 52.037 0.045 0.000 0.758 66 A CB -0.040 18.987 19.000 0.046 0.000 0.991 66 A HN 0.616 nan 8.150 nan 0.000 0.502 67 N N -0.342 118.391 118.700 0.056 0.000 2.753 67 N HA -0.141 4.599 4.740 -0.000 0.000 0.251 67 N C -0.222 175.289 175.510 0.001 0.000 1.097 67 N CA 1.777 54.853 53.050 0.044 0.000 0.786 67 N CB -1.635 36.871 38.487 0.032 0.000 1.137 67 N HN 0.736 nan 8.380 nan 0.000 0.566 68 T N 2.262 116.802 114.554 -0.023 0.000 2.767 68 T HA 0.405 4.755 4.350 -0.000 0.000 0.288 68 T C -2.235 172.380 174.700 -0.142 0.000 0.963 68 T CA -0.970 61.042 62.100 -0.147 0.000 1.019 68 T CB 2.438 71.166 68.868 -0.232 0.000 0.923 68 T HN 0.015 nan 8.240 nan 0.000 0.468 69 P HA 0.597 nan 4.420 nan 0.000 0.286 69 P C -1.243 175.843 177.300 -0.356 0.000 1.261 69 P CA -0.594 62.406 63.100 -0.166 0.000 0.821 69 P CB 0.765 32.364 31.700 -0.169 0.000 1.013 70 F N 0.880 120.750 119.950 -0.134 0.000 2.613 70 F HA 0.535 5.062 4.527 -0.000 0.000 0.314 70 F C 0.080 175.828 175.800 -0.087 0.000 1.075 70 F CA -0.997 56.935 58.000 -0.113 0.000 0.945 70 F CB 1.902 40.880 39.000 -0.037 0.000 1.310 70 F HN 0.141 nan 8.300 nan 0.000 0.467 71 I N 3.557 124.213 120.570 0.145 0.000 2.378 71 I HA 0.747 4.917 4.170 -0.000 0.000 0.291 71 I C -1.323 174.871 176.117 0.128 0.000 0.992 71 I CA -0.740 60.627 61.300 0.112 0.000 1.154 71 I CB 1.038 39.085 38.000 0.079 0.000 1.315 71 I HN 0.477 nan 8.210 nan 0.000 0.448 72 V N 2.811 122.771 119.914 0.077 0.000 3.102 72 V HA 0.709 4.829 4.120 -0.000 0.000 0.312 72 V C -0.073 176.012 176.094 -0.014 0.000 1.135 72 V CA -0.371 61.927 62.300 -0.004 0.000 1.022 72 V CB 1.540 33.291 31.823 -0.120 0.000 1.056 72 V HN 0.791 nan 8.190 nan 0.000 0.436 73 T N 0.471 115.002 114.554 -0.037 0.000 2.913 73 T HA 0.705 5.055 4.350 -0.000 0.000 0.287 73 T C 0.519 175.215 174.700 -0.007 0.000 1.008 73 T CA 0.153 62.258 62.100 0.008 0.000 1.067 73 T CB 1.045 69.967 68.868 0.090 0.000 0.996 73 T HN 1.597 nan 8.240 nan 0.000 0.513 74 G N 0.380 109.190 108.800 0.017 0.000 2.504 74 G HA2 0.437 4.397 3.960 -0.000 0.000 0.288 74 G HA3 0.437 4.397 3.960 -0.000 0.000 0.288 74 G C -0.126 174.796 174.900 0.036 0.000 1.182 74 G CA -0.797 44.305 45.100 0.004 0.000 0.894 74 G HN 0.879 nan 8.290 nan 0.000 0.521 75 S N -0.554 115.159 115.700 0.021 0.000 2.510 75 S HA 0.425 4.894 4.470 -0.000 0.000 0.279 75 S C 1.557 176.198 174.600 0.069 0.000 1.284 75 S CA 0.969 59.196 58.200 0.044 0.000 1.059 75 S CB 0.047 63.264 63.200 0.028 0.000 0.901 75 S HN 2.168 nan 8.310 nan 0.000 0.491 76 G N 3.930 112.791 108.800 0.102 0.000 2.184 76 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.264 76 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.264 76 G C -0.059 174.970 174.900 0.215 0.000 0.975 76 G CA 0.238 45.422 45.100 0.141 0.000 0.642 76 G HN 0.645 nan 8.290 nan 0.000 0.536 77 K N 0.019 120.535 120.400 0.194 0.000 2.144 77 K HA 0.621 4.941 4.320 -0.000 0.000 0.270 77 K C -0.081 176.765 176.600 0.409 0.000 1.005 77 K CA -0.946 55.481 56.287 0.234 0.000 0.932 77 K CB 0.553 33.130 32.500 0.127 0.000 1.021 77 K HN 0.014 nan 8.250 nan 0.000 0.462 78 F N 2.109 122.080 119.950 0.034 0.000 2.410 78 F HA 0.157 4.684 4.527 -0.000 0.000 0.348 78 F C 1.538 177.425 175.800 0.145 0.000 1.106 78 F CA -1.236 56.783 58.000 0.033 0.000 1.163 78 F CB 0.039 38.991 39.000 -0.080 0.000 1.129 78 F HN 0.389 nan 8.300 nan 0.000 0.516 79 F N 1.697 121.683 119.950 0.061 0.000 2.120 79 F HA -0.200 4.326 4.527 -0.000 0.000 0.300 79 F C 2.508 178.280 175.800 -0.048 0.000 1.095 79 F CA 1.315 59.345 58.000 0.049 0.000 1.249 79 F CB -0.497 38.575 39.000 0.120 0.000 0.995 79 F HN 0.465 nan 8.300 nan 0.000 0.480 80 R N 0.775 121.225 120.500 -0.084 0.000 2.139 80 R HA -0.174 4.166 4.340 -0.000 0.000 0.243 80 R C 1.307 177.440 176.300 -0.279 0.000 1.145 80 R CA 1.401 57.139 56.100 -0.603 0.000 0.976 80 R CB -0.543 28.920 30.300 -1.394 0.000 0.866 80 R HN 0.274 nan 8.270 nan 0.000 0.449 81 N N -0.078 118.564 118.700 -0.096 0.000 2.353 81 N HA -0.028 4.712 4.740 -0.000 0.000 0.185 81 N C 1.619 177.099 175.510 -0.050 0.000 1.098 81 N CA 0.271 53.271 53.050 -0.083 0.000 0.872 81 N CB 0.227 38.661 38.487 -0.087 0.000 0.970 81 N HN -0.009 nan 8.380 nan 0.000 0.467 82 V N 2.315 122.211 119.914 -0.029 0.000 2.332 82 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 82 V C 2.601 178.675 176.094 -0.034 0.000 1.055 82 V CA 1.928 64.209 62.300 -0.033 0.000 1.038 82 V CB -0.649 31.133 31.823 -0.069 0.000 0.651 82 V HN 0.496 nan 8.190 nan 0.000 0.450 83 Q N -0.701 119.074 119.800 -0.041 0.000 2.224 83 Q HA -0.170 4.170 4.340 -0.000 0.000 0.203 83 Q C 2.057 178.039 176.000 -0.030 0.000 0.970 83 Q CA 1.450 57.234 55.803 -0.033 0.000 0.865 83 Q CB -0.315 28.407 28.738 -0.027 0.000 0.922 83 Q HN 0.458 nan 8.270 nan 0.000 0.445 84 L N 0.816 122.015 121.223 -0.039 0.000 2.209 84 L HA 0.114 4.454 4.340 -0.000 0.000 0.207 84 L C 0.261 177.113 176.870 -0.029 0.000 1.094 84 L CA 1.329 56.146 54.840 -0.038 0.000 0.790 84 L CB 0.225 42.250 42.059 -0.057 0.000 0.932 84 L HN 0.267 nan 8.230 nan 0.000 0.447 85 D N -2.244 118.140 120.400 -0.028 0.000 2.752 85 D HA 0.150 4.790 4.640 -0.000 0.000 0.242 85 D C -2.091 174.205 176.300 -0.007 0.000 1.295 85 D CA -1.218 52.769 54.000 -0.020 0.000 0.846 85 D CB 1.132 41.906 40.800 -0.044 0.000 1.454 85 D HN -0.113 nan 8.370 nan 0.000 0.535 86 P HA -0.120 nan 4.420 nan 0.000 0.215 86 P C 1.301 178.638 177.300 0.061 0.000 1.157 86 P CA 1.531 64.688 63.100 0.096 0.000 0.874 86 P CB 0.295 32.099 31.700 0.172 0.000 0.790 87 A N -0.273 122.544 122.820 -0.005 0.000 2.019 87 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 87 A C 2.253 179.640 177.584 -0.330 0.000 1.164 87 A CA 1.954 53.745 52.037 -0.410 0.000 0.644 87 A CB -1.480 17.313 19.000 -0.344 0.000 0.805 87 A HN 0.226 nan 8.150 nan 0.000 0.449 88 A N -0.814 121.909 122.820 -0.162 0.000 2.072 88 A HA 0.004 4.324 4.320 -0.000 0.000 0.216 88 A C 1.670 179.191 177.584 -0.105 0.000 1.156 88 A CA 1.183 53.143 52.037 -0.128 0.000 0.701 88 A CB -0.165 18.778 19.000 -0.094 0.000 0.816 88 A HN 0.554 nan 8.150 nan 0.000 0.458 89 N N -1.324 117.326 118.700 -0.083 0.000 2.193 89 N HA 0.286 5.025 4.740 -0.000 0.000 0.210 89 N C -0.205 175.293 175.510 -0.021 0.000 1.215 89 N CA 0.175 53.205 53.050 -0.032 0.000 0.901 89 N CB 0.827 39.314 38.487 -0.001 0.000 1.060 89 N HN 0.316 nan 8.380 nan 0.000 0.508 90 L N -0.470 120.729 121.223 -0.041 0.000 2.283 90 L HA 0.789 5.129 4.340 -0.000 0.000 0.259 90 L C 0.072 176.918 176.870 -0.040 0.000 1.027 90 L CA -1.042 53.812 54.840 0.025 0.000 0.828 90 L CB 2.285 44.441 42.059 0.162 0.000 1.380 90 L HN -0.124 nan 8.230 nan 0.000 0.425 91 G N 0.355 109.198 108.800 0.072 0.000 2.718 91 G HA2 0.675 4.635 3.960 -0.000 0.000 0.295 91 G HA3 0.675 4.635 3.960 -0.000 0.000 0.295 91 G C -1.789 173.245 174.900 0.223 0.000 1.421 91 G CA -0.441 44.702 45.100 0.071 0.000 0.902 91 G HN 0.354 nan 8.290 nan 0.000 0.501 92 I N 1.357 122.110 120.570 0.305 0.000 2.339 92 I HA 0.454 4.624 4.170 -0.000 0.000 0.290 92 I C 0.225 176.394 176.117 0.087 0.000 0.994 92 I CA -0.947 60.463 61.300 0.183 0.000 1.191 92 I CB 1.786 39.881 38.000 0.159 0.000 1.343 92 I HN 0.414 nan 8.210 nan 0.000 0.458 93 V N 3.341 123.297 119.914 0.070 0.000 2.815 93 V HA 0.642 4.762 4.120 -0.000 0.000 0.314 93 V C -0.654 175.518 176.094 0.129 0.000 1.064 93 V CA -0.795 61.554 62.300 0.081 0.000 0.952 93 V CB 1.891 33.642 31.823 -0.120 0.000 1.020 93 V HN 0.723 nan 8.190 nan 0.000 0.439 94 K N 2.720 123.232 120.400 0.186 0.000 2.463 94 K HA 0.648 4.968 4.320 -0.000 0.000 0.255 94 K C -1.196 175.564 176.600 0.267 0.000 0.942 94 K CA -0.695 55.697 56.287 0.174 0.000 0.814 94 K CB 2.206 34.767 32.500 0.102 0.000 1.122 94 K HN 0.764 nan 8.250 nan 0.000 0.425 95 V N 4.163 124.214 119.914 0.228 0.000 2.655 95 V HA -0.064 4.056 4.120 -0.000 0.000 0.300 95 V C 0.405 176.627 176.094 0.212 0.000 1.044 95 V CA -0.270 62.167 62.300 0.229 0.000 1.095 95 V CB 0.459 32.364 31.823 0.136 0.000 0.952 95 V HN 0.886 nan 8.190 nan 0.000 0.485 96 D N 3.403 123.953 120.400 0.250 0.000 2.363 96 D HA 0.031 4.671 4.640 -0.000 0.000 0.240 96 D C 1.395 177.786 176.300 0.152 0.000 1.236 96 D CA 0.161 54.306 54.000 0.241 0.000 0.927 96 D CB 0.459 41.439 40.800 0.299 0.000 1.150 96 D HN 0.515 nan 8.370 nan 0.000 0.458 97 S N -0.400 115.373 115.700 0.122 0.000 2.420 97 S HA -0.276 4.194 4.470 -0.000 0.000 0.237 97 S C 0.714 175.356 174.600 0.071 0.000 1.023 97 S CA 1.355 59.603 58.200 0.081 0.000 0.991 97 S CB -0.713 62.526 63.200 0.065 0.000 0.792 97 S HN 0.738 nan 8.310 nan 0.000 0.488 98 D N -0.942 119.506 120.400 0.081 0.000 2.501 98 D HA 0.427 5.067 4.640 -0.000 0.000 0.224 98 D C 1.038 177.384 176.300 0.076 0.000 1.202 98 D CA 0.071 54.111 54.000 0.067 0.000 0.829 98 D CB -0.261 40.571 40.800 0.054 0.000 1.023 98 D HN 0.392 nan 8.370 nan 0.000 0.499 99 G N -0.261 108.595 108.800 0.093 0.000 2.153 99 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.252 99 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.252 99 G C 1.053 176.019 174.900 0.110 0.000 0.994 99 G CA 0.290 45.448 45.100 0.096 0.000 0.698 99 G HN 0.771 nan 8.290 nan 0.000 0.521 100 A N -1.124 121.772 122.820 0.127 0.000 2.081 100 A HA 0.686 5.006 4.320 -0.000 0.000 0.214 100 A C 1.601 179.258 177.584 0.121 0.000 1.158 100 A CA 1.714 53.827 52.037 0.126 0.000 0.724 100 A CB 0.196 19.280 19.000 0.139 0.000 0.826 100 A HN 2.126 nan 8.150 nan 0.000 0.463 101 G N -2.179 106.698 108.800 0.129 0.000 2.490 101 G HA2 0.512 4.472 3.960 -0.000 0.000 0.308 101 G HA3 0.512 4.472 3.960 -0.000 0.000 0.308 101 G C -1.266 173.609 174.900 -0.042 0.000 1.286 101 G CA -0.041 44.971 45.100 -0.147 0.000 0.825 101 G HN 0.812 nan 8.290 nan 0.000 0.479 102 Y N -1.838 118.250 120.300 -0.353 0.000 2.597 102 Y HA 0.821 5.371 4.550 -0.000 0.000 0.340 102 Y C -0.955 174.779 175.900 -0.276 0.000 1.097 102 Y CA -1.398 56.624 58.100 -0.130 0.000 1.037 102 Y CB 1.140 39.610 38.460 0.018 0.000 1.305 102 Y HN 0.640 nan 8.280 nan 0.000 0.463 103 H N 1.654 120.891 119.070 0.278 0.000 2.472 103 H HA 0.550 5.106 4.556 -0.000 0.000 0.338 103 H C -0.788 174.679 175.328 0.232 0.000 1.133 103 H CA -0.702 55.472 56.048 0.210 0.000 1.216 103 H CB 1.784 31.650 29.762 0.175 0.000 1.497 103 H HN 0.663 nan 8.280 nan 0.000 0.500 104 I N 4.646 125.396 120.570 0.300 0.000 2.269 104 I HA -0.015 4.155 4.170 -0.000 0.000 0.293 104 I C 0.773 177.016 176.117 0.209 0.000 1.106 104 I CA 0.130 61.569 61.300 0.231 0.000 1.248 104 I CB 0.463 38.576 38.000 0.188 0.000 1.444 104 I HN 0.569 nan 8.210 nan 0.000 0.497 105 L N 5.140 126.405 121.223 0.071 0.000 2.109 105 L HA 0.010 4.350 4.340 -0.000 0.000 0.207 105 L C 0.326 177.183 176.870 -0.022 0.000 1.086 105 L CA 1.005 55.754 54.840 -0.151 0.000 0.760 105 L CB -0.070 41.597 42.059 -0.654 0.000 0.910 105 L HN 0.606 nan 8.230 nan 0.000 0.437 106 W N -0.836 120.380 121.300 -0.140 0.000 3.296 106 W HA 0.485 5.145 4.660 -0.000 0.000 0.314 106 W C 0.128 176.626 176.519 -0.036 0.000 1.238 106 W CA 0.227 57.461 57.345 -0.186 0.000 1.193 106 W CB 0.882 30.312 29.460 -0.050 0.000 1.383 106 W HN 0.146 nan 8.180 nan 0.000 0.545 107 G N 2.685 110.680 108.800 -1.342 0.000 2.642 107 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.231 107 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.231 107 G C -0.346 174.340 174.900 -0.358 0.000 1.338 107 G CA -0.236 44.141 45.100 -1.205 0.000 0.883 107 G HN 1.771 nan 8.290 nan 0.000 0.570 108 L N -0.400 120.636 121.223 -0.312 0.000 3.660 108 L HA -0.153 4.187 4.340 -0.000 0.000 0.440 108 L C 1.993 178.792 176.870 -0.117 0.000 1.262 108 L CA 2.305 57.058 54.840 -0.145 0.000 0.837 108 L CB -2.890 39.126 42.059 -0.072 0.000 1.689 108 L HN 2.043 nan 8.230 nan 0.000 0.890 109 T N -3.748 110.719 114.554 -0.145 0.000 2.680 109 T HA 0.282 4.632 4.350 -0.000 0.000 0.314 109 T C 1.177 175.828 174.700 -0.082 0.000 1.045 109 T CA 0.222 62.265 62.100 -0.094 0.000 1.025 109 T CB 0.641 69.454 68.868 -0.092 0.000 1.000 109 T HN 0.507 nan 8.240 nan 0.000 0.535 110 N N 1.076 119.734 118.700 -0.069 0.000 2.727 110 N HA -0.221 4.519 4.740 -0.000 0.000 0.249 110 N C -0.090 175.385 175.510 -0.058 0.000 1.048 110 N CA 1.249 54.264 53.050 -0.060 0.000 0.714 110 N CB -1.560 36.894 38.487 -0.056 0.000 0.959 110 N HN 0.823 nan 8.380 nan 0.000 0.544 111 E N -4.131 116.029 120.200 -0.068 0.000 2.722 111 E HA -0.255 4.095 4.350 -0.000 0.000 0.265 111 E C 0.334 176.907 176.600 -0.046 0.000 1.081 111 E CA 1.230 57.595 56.400 -0.058 0.000 0.781 111 E CB -2.011 27.661 29.700 -0.046 0.000 1.372 111 E HN 0.748 nan 8.360 nan 0.000 0.423 112 A N 0.385 123.176 122.820 -0.050 0.000 2.346 112 A HA 0.547 4.867 4.320 -0.000 0.000 0.252 112 A C 0.814 178.383 177.584 -0.025 0.000 1.089 112 A CA 0.169 52.184 52.037 -0.037 0.000 0.797 112 A CB 0.799 19.772 19.000 -0.046 0.000 1.047 112 A HN 0.496 nan 8.150 nan 0.000 0.494 113 V N -2.857 117.049 119.914 -0.013 0.000 3.102 113 V HA 0.731 4.851 4.120 -0.000 0.000 0.312 113 V C -3.021 173.064 176.094 -0.015 0.000 1.135 113 V CA -2.693 59.609 62.300 0.003 0.000 1.022 113 V CB 1.282 33.110 31.823 0.009 0.000 1.056 113 V HN 0.685 nan 8.190 nan 0.000 0.436 114 P HA 0.133 nan 4.420 nan 0.000 0.270 114 P C 0.220 177.463 177.300 -0.094 0.000 1.227 114 P CA 0.312 63.342 63.100 -0.116 0.000 0.788 114 P CB 0.120 31.667 31.700 -0.254 0.000 0.926 115 T N 0.172 114.656 114.554 -0.118 0.000 2.939 115 T HA -0.039 4.311 4.350 -0.000 0.000 0.312 115 T C 1.427 176.103 174.700 -0.039 0.000 1.064 115 T CA 0.767 62.831 62.100 -0.060 0.000 1.136 115 T CB -0.180 68.631 68.868 -0.094 0.000 1.035 115 T HN 0.476 nan 8.240 nan 0.000 0.538 116 S N 2.659 118.374 115.700 0.026 0.000 2.555 116 S HA 0.024 4.494 4.470 -0.000 0.000 0.230 116 S C 1.012 175.654 174.600 0.071 0.000 0.978 116 S CA 0.294 58.518 58.200 0.041 0.000 0.934 116 S CB 0.013 63.252 63.200 0.065 0.000 0.766 116 S HN 0.799 nan 8.310 nan 0.000 0.533 117 E N 0.722 120.992 120.200 0.117 0.000 2.394 117 E HA 0.224 4.574 4.350 -0.000 0.000 0.191 117 E C 1.102 177.815 176.600 0.189 0.000 1.044 117 E CA -0.239 56.293 56.400 0.220 0.000 0.939 117 E CB 0.075 30.012 29.700 0.395 0.000 1.089 117 E HN 0.371 nan 8.360 nan 0.000 0.456 118 L N 1.946 123.152 121.223 -0.028 0.000 2.021 118 L HA -0.160 4.180 4.340 -0.000 0.000 0.215 118 L C -0.875 175.904 176.870 -0.152 0.000 1.074 118 L CA 2.275 56.971 54.840 -0.241 0.000 0.760 118 L CB -1.189 40.611 42.059 -0.432 0.000 0.889 118 L HN 0.081 nan 8.230 nan 0.000 0.433 119 P HA -0.199 nan 4.420 nan 0.000 0.214 119 P C 1.588 178.922 177.300 0.056 0.000 1.163 119 P CA 2.210 65.320 63.100 0.016 0.000 0.889 119 P CB -0.217 31.487 31.700 0.007 0.000 0.790 120 A N -1.023 121.832 122.820 0.060 0.000 1.940 120 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 120 A C 2.219 179.814 177.584 0.017 0.000 1.176 120 A CA 1.600 53.629 52.037 -0.013 0.000 0.631 120 A CB -1.704 17.252 19.000 -0.073 0.000 0.814 120 A HN 0.252 nan 8.150 nan 0.000 0.446 121 H N -1.606 117.527 119.070 0.105 0.000 2.261 121 H HA -0.070 4.486 4.556 -0.000 0.000 0.301 121 H C 2.123 177.660 175.328 0.349 0.000 1.067 121 H CA 1.926 58.087 56.048 0.188 0.000 1.297 121 H CB -0.500 29.332 29.762 0.116 0.000 1.377 121 H HN 0.637 nan 8.280 nan 0.000 0.492 122 F N 0.886 120.935 119.950 0.165 0.000 2.134 122 F HA -0.205 4.322 4.527 -0.000 0.000 0.299 122 F C 2.709 178.572 175.800 0.104 0.000 1.097 122 F CA 0.177 58.223 58.000 0.076 0.000 1.264 122 F CB -0.163 38.794 39.000 -0.073 0.000 1.001 122 F HN 0.030 nan 8.300 nan 0.000 0.479 123 L N -0.567 120.800 121.223 0.240 0.000 2.042 123 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 123 L C 2.439 179.370 176.870 0.101 0.000 1.076 123 L CA 1.292 56.210 54.840 0.130 0.000 0.749 123 L CB -0.792 41.304 42.059 0.062 0.000 0.893 123 L HN 0.016 nan 8.230 nan 0.000 0.432 124 S N -1.831 113.910 115.700 0.068 0.000 2.402 124 S HA -0.147 4.323 4.470 -0.000 0.000 0.229 124 S C 1.898 176.531 174.600 0.054 0.000 1.021 124 S CA 0.606 58.811 58.200 0.008 0.000 0.974 124 S CB -0.407 62.743 63.200 -0.084 0.000 0.800 124 S HN 0.425 nan 8.310 nan 0.000 0.484 125 H N 0.070 119.227 119.070 0.145 0.000 2.319 125 H HA -0.110 4.446 4.556 -0.000 0.000 0.299 125 H C 2.640 178.040 175.328 0.121 0.000 1.092 125 H CA 1.432 57.585 56.048 0.174 0.000 1.302 125 H CB -0.655 29.268 29.762 0.268 0.000 1.373 125 H HN 0.447 nan 8.280 nan 0.000 0.497 126 C N 1.414 120.855 119.300 0.235 0.000 2.429 126 C HA -0.094 4.366 4.460 -0.000 0.000 0.277 126 C C 2.627 177.675 174.990 0.095 0.000 1.262 126 C CA 0.923 60.025 59.018 0.139 0.000 1.733 126 C CB -0.552 27.259 27.740 0.118 0.000 2.010 126 C HN 0.505 nan 8.230 nan 0.000 0.483 127 E N 0.251 120.496 120.200 0.075 0.000 2.158 127 E HA -0.060 4.290 4.350 -0.000 0.000 0.191 127 E C 2.373 179.000 176.600 0.045 0.000 0.982 127 E CA 0.687 57.114 56.400 0.045 0.000 0.823 127 E CB -0.434 29.278 29.700 0.021 0.000 0.766 127 E HN 0.597 nan 8.360 nan 0.000 0.468 128 R N 0.587 121.121 120.500 0.056 0.000 2.115 128 R HA 0.050 4.390 4.340 -0.000 0.000 0.226 128 R C 2.444 178.787 176.300 0.071 0.000 1.100 128 R CA 0.335 56.467 56.100 0.054 0.000 0.980 128 R CB -0.628 29.700 30.300 0.046 0.000 0.875 128 R HN 0.267 nan 8.270 nan 0.000 0.445 129 I N 1.041 121.667 120.570 0.093 0.000 2.163 129 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 129 I C 2.239 178.388 176.117 0.054 0.000 1.085 129 I CA 1.581 62.930 61.300 0.080 0.000 1.347 129 I CB -0.220 37.831 38.000 0.085 0.000 1.044 129 I HN 0.123 nan 8.210 nan 0.000 0.408 130 K N 0.734 121.162 120.400 0.047 0.000 2.026 130 K HA -0.111 4.209 4.320 -0.000 0.000 0.208 130 K C 2.194 178.810 176.600 0.027 0.000 1.048 130 K CA 1.521 57.827 56.287 0.033 0.000 0.929 130 K CB -0.280 32.237 32.500 0.028 0.000 0.713 130 K HN 0.304 nan 8.250 nan 0.000 0.439 131 A N 0.967 123.803 122.820 0.027 0.000 2.067 131 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 131 A C 1.884 179.484 177.584 0.027 0.000 1.158 131 A CA 1.830 53.879 52.037 0.020 0.000 0.661 131 A CB -0.387 18.622 19.000 0.015 0.000 0.801 131 A HN 0.464 nan 8.150 nan 0.000 0.452 132 T N -4.938 109.637 114.554 0.035 0.000 3.111 132 T HA 0.166 4.516 4.350 -0.000 0.000 0.284 132 T C 0.171 174.893 174.700 0.036 0.000 0.983 132 T CA 0.227 62.350 62.100 0.038 0.000 0.900 132 T CB -0.351 68.546 68.868 0.048 0.000 1.132 132 T HN 0.405 nan 8.240 nan 0.000 0.531 133 N N 1.724 120.443 118.700 0.033 0.000 2.738 133 N HA -0.180 4.560 4.740 -0.000 0.000 0.249 133 N C 1.107 176.635 175.510 0.031 0.000 1.047 133 N CA 0.945 54.012 53.050 0.028 0.000 0.707 133 N CB -1.758 36.742 38.487 0.023 0.000 0.937 133 N HN 1.113 nan 8.380 nan 0.000 0.545 134 G N -0.718 108.105 108.800 0.039 0.000 2.168 134 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.263 134 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.263 134 G C 1.038 175.966 174.900 0.048 0.000 0.977 134 G CA 1.178 46.304 45.100 0.042 0.000 0.659 134 G HN 0.560 nan 8.290 nan 0.000 0.533 135 K N -0.119 120.310 120.400 0.049 0.000 2.097 135 K HA 0.033 4.353 4.320 -0.000 0.000 0.205 135 K C 0.657 177.301 176.600 0.072 0.000 1.050 135 K CA 0.940 57.258 56.287 0.052 0.000 0.938 135 K CB -0.020 32.508 32.500 0.047 0.000 0.718 135 K HN 0.398 nan 8.250 nan 0.000 0.442 136 D N 0.214 120.666 120.400 0.087 0.000 2.345 136 D HA 0.085 4.725 4.640 -0.000 0.000 0.247 136 D C 0.616 177.013 176.300 0.161 0.000 1.108 136 D CA 0.331 54.398 54.000 0.112 0.000 0.894 136 D CB 0.984 41.844 40.800 0.100 0.000 1.203 136 D HN 0.043 nan 8.370 nan 0.000 0.430 137 R N 0.445 121.063 120.500 0.197 0.000 2.539 137 R HA 0.219 4.559 4.340 -0.000 0.000 0.342 137 R C -0.591 175.957 176.300 0.413 0.000 0.941 137 R CA -0.166 56.093 56.100 0.264 0.000 1.146 137 R CB 0.998 31.403 30.300 0.176 0.000 1.541 137 R HN 0.127 nan 8.270 nan 0.000 0.525 138 V N 2.407 122.511 119.914 0.317 0.000 2.735 138 V HA 0.459 4.579 4.120 -0.000 0.000 0.310 138 V C -0.648 175.517 176.094 0.118 0.000 1.061 138 V CA -0.824 61.667 62.300 0.318 0.000 0.913 138 V CB 2.771 34.736 31.823 0.237 0.000 1.005 138 V HN 0.036 nan 8.190 nan 0.000 0.428 139 I N 4.674 125.312 120.570 0.113 0.000 2.418 139 I HA 0.519 4.689 4.170 -0.000 0.000 0.287 139 I C -0.376 175.828 176.117 0.144 0.000 1.008 139 I CA -0.346 60.946 61.300 -0.013 0.000 1.104 139 I CB 1.638 39.511 38.000 -0.212 0.000 1.264 139 I HN 0.664 nan 8.210 nan 0.000 0.438 140 M N 6.601 126.211 119.600 0.017 0.000 2.393 140 M HA 0.435 4.915 4.480 -0.000 0.000 0.316 140 M C -1.629 174.501 176.300 -0.283 0.000 1.087 140 M CA -0.485 54.827 55.300 0.020 0.000 0.937 140 M CB 2.103 34.742 32.600 0.064 0.000 1.668 140 M HN 0.651 nan 8.290 nan 0.000 0.438 141 H N 4.543 123.335 119.070 -0.462 0.000 2.538 141 H HA 0.747 5.303 4.556 -0.000 0.000 0.353 141 H C -1.518 173.559 175.328 -0.418 0.000 1.109 141 H CA -0.641 54.874 56.048 -0.888 0.000 1.192 141 H CB 1.422 30.273 29.762 -1.518 0.000 1.555 141 H HN 0.967 nan 8.280 nan 0.000 0.518 142 C N 2.983 121.758 119.300 -0.875 0.000 3.318 142 C HA 0.422 4.882 4.460 -0.000 0.000 0.322 142 C C -0.528 174.207 174.990 -0.425 0.000 1.398 142 C CA -0.929 57.682 59.018 -0.679 0.000 1.339 142 C CB 1.020 28.621 27.740 -0.231 0.000 1.668 142 C HN 1.037 nan 8.230 nan 0.000 0.462 143 H N 1.280 120.138 119.070 -0.354 0.000 2.680 143 H HA 0.466 5.022 4.556 -0.000 0.000 0.224 143 H C 0.919 176.136 175.328 -0.185 0.000 1.866 143 H CA 0.086 56.032 56.048 -0.171 0.000 1.302 143 H CB 0.261 29.985 29.762 -0.063 0.000 1.709 143 H HN 0.917 nan 8.280 nan 0.000 0.537 144 A N 1.831 124.467 122.820 -0.306 0.000 2.505 144 A HA -0.024 4.296 4.320 -0.000 0.000 0.271 144 A C 1.563 179.014 177.584 -0.221 0.000 1.112 144 A CA -0.133 51.524 52.037 -0.633 0.000 0.781 144 A CB -0.053 18.430 19.000 -0.861 0.000 1.059 144 A HN 0.632 nan 8.150 nan 0.000 0.508 145 T N 2.782 117.311 114.554 -0.041 0.000 2.570 145 T HA -0.214 4.136 4.350 -0.000 0.000 0.266 145 T C 1.792 176.532 174.700 0.066 0.000 1.071 145 T CA 2.027 64.171 62.100 0.073 0.000 1.172 145 T CB -0.346 68.608 68.868 0.144 0.000 0.864 145 T HN 0.786 nan 8.240 nan 0.000 0.421 146 N N 0.936 119.670 118.700 0.056 0.000 2.142 146 N HA -0.024 4.716 4.740 -0.000 0.000 0.186 146 N C 1.826 177.395 175.510 0.098 0.000 1.023 146 N CA 0.721 53.819 53.050 0.079 0.000 0.852 146 N CB -0.389 38.142 38.487 0.073 0.000 0.998 146 N HN 0.129 nan 8.380 nan 0.000 0.424 147 L N 1.887 123.131 121.223 0.034 0.000 2.042 147 L HA -0.081 4.258 4.340 -0.000 0.000 0.210 147 L C 2.252 179.194 176.870 0.121 0.000 1.076 147 L CA 1.134 56.011 54.840 0.062 0.000 0.749 147 L CB -1.035 40.969 42.059 -0.092 0.000 0.893 147 L HN 0.131 nan 8.230 nan 0.000 0.432 148 I N -0.958 119.675 120.570 0.104 0.000 2.179 148 I HA -0.321 3.849 4.170 -0.000 0.000 0.242 148 I C 2.584 178.930 176.117 0.382 0.000 1.088 148 I CA 1.254 62.679 61.300 0.208 0.000 1.357 148 I CB -0.535 37.589 38.000 0.207 0.000 1.051 148 I HN 0.223 nan 8.210 nan 0.000 0.409 149 A N 0.976 123.982 122.820 0.309 0.000 1.908 149 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 149 A C 2.300 180.120 177.584 0.392 0.000 1.181 149 A CA 1.563 53.797 52.037 0.328 0.000 0.627 149 A CB -0.988 18.111 19.000 0.165 0.000 0.818 149 A HN 0.415 nan 8.150 nan 0.000 0.445 150 L N 0.138 121.548 121.223 0.311 0.000 2.191 150 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 150 L C 2.784 179.867 176.870 0.356 0.000 1.103 150 L CA 1.635 56.642 54.840 0.278 0.000 0.769 150 L CB -0.890 41.301 42.059 0.221 0.000 0.908 150 L HN 0.680 nan 8.230 nan 0.000 0.438 151 T N -4.019 110.774 114.554 0.398 0.000 3.098 151 T HA -0.186 4.164 4.350 -0.000 0.000 0.266 151 T C 1.192 175.984 174.700 0.153 0.000 1.145 151 T CA 0.871 63.100 62.100 0.215 0.000 1.092 151 T CB -0.407 68.374 68.868 -0.146 0.000 0.908 151 T HN 0.318 nan 8.240 nan 0.000 0.526 152 Y N -0.571 119.915 120.300 0.309 0.000 2.457 152 Y HA 0.548 5.098 4.550 -0.000 0.000 0.263 152 Y C 1.932 177.918 175.900 0.143 0.000 1.164 152 Y CA -0.518 57.758 58.100 0.294 0.000 1.274 152 Y CB 0.649 39.221 38.460 0.187 0.000 1.097 152 Y HN 0.176 nan 8.280 nan 0.000 0.523 153 V N -1.255 118.788 119.914 0.216 0.000 3.294 153 V HA 0.178 4.298 4.120 -0.000 0.000 0.255 153 V C 0.171 176.228 176.094 -0.061 0.000 1.528 153 V CA 0.041 62.377 62.300 0.059 0.000 1.086 153 V CB 0.719 32.572 31.823 0.049 0.000 0.906 153 V HN -0.032 nan 8.190 nan 0.000 0.433 154 L N 0.604 121.783 121.223 -0.074 0.000 2.352 154 L HA 0.474 4.814 4.340 -0.000 0.000 0.269 154 L C 0.412 177.256 176.870 -0.043 0.000 1.034 154 L CA -0.336 54.394 54.840 -0.183 0.000 0.806 154 L CB 1.338 43.105 42.059 -0.487 0.000 1.244 154 L HN 0.139 nan 8.230 nan 0.000 0.447 155 E N 1.370 121.538 120.200 -0.052 0.000 2.415 155 E HA -0.049 4.301 4.350 -0.000 0.000 0.260 155 E C -0.337 176.332 176.600 0.114 0.000 1.016 155 E CA 0.027 56.438 56.400 0.019 0.000 0.924 155 E CB 0.239 29.936 29.700 -0.006 0.000 0.961 155 E HN 0.461 nan 8.360 nan 0.000 0.459 156 N N 4.642 123.406 118.700 0.107 0.000 2.892 156 N HA -0.020 4.720 4.740 -0.000 0.000 0.300 156 N C -1.150 174.382 175.510 0.036 0.000 1.211 156 N CA 0.009 53.115 53.050 0.093 0.000 1.158 156 N CB 0.180 38.649 38.487 -0.031 0.000 1.455 156 N HN 0.361 nan 8.380 nan 0.000 0.524 157 D N -0.801 119.648 120.400 0.082 0.000 2.757 157 D HA 0.185 4.825 4.640 -0.000 0.000 0.249 157 D C 0.881 177.187 176.300 0.010 0.000 1.168 157 D CA -0.611 53.403 54.000 0.022 0.000 0.870 157 D CB 1.316 42.128 40.800 0.021 0.000 1.411 157 D HN -0.081 nan 8.370 nan 0.000 0.525 158 T N 2.070 116.588 114.554 -0.059 0.000 2.653 158 T HA -0.239 4.111 4.350 -0.000 0.000 0.268 158 T C 1.793 176.438 174.700 -0.091 0.000 1.035 158 T CA 1.995 64.023 62.100 -0.120 0.000 1.154 158 T CB -0.263 68.520 68.868 -0.142 0.000 0.862 158 T HN 0.579 nan 8.240 nan 0.000 0.441 159 A N 0.798 123.583 122.820 -0.058 0.000 1.898 159 A HA 0.009 4.329 4.320 -0.000 0.000 0.216 159 A C 2.658 180.194 177.584 -0.080 0.000 1.181 159 A CA 1.654 53.646 52.037 -0.074 0.000 0.620 159 A CB -0.916 18.064 19.000 -0.032 0.000 0.819 159 A HN 0.474 nan 8.150 nan 0.000 0.442 160 V N -2.694 117.202 119.914 -0.031 0.000 2.591 160 V HA -0.080 4.040 4.120 -0.000 0.000 0.249 160 V C 2.086 178.151 176.094 -0.047 0.000 1.053 160 V CA 1.960 64.236 62.300 -0.041 0.000 1.068 160 V CB -0.732 31.069 31.823 -0.038 0.000 0.689 160 V HN 0.356 nan 8.190 nan 0.000 0.462 161 F N 2.044 121.918 119.950 -0.127 0.000 2.113 161 F HA -0.049 4.478 4.527 -0.000 0.000 0.297 161 F C 2.604 178.293 175.800 -0.185 0.000 1.103 161 F CA 2.443 60.367 58.000 -0.126 0.000 1.248 161 F CB -0.733 38.185 39.000 -0.136 0.000 0.999 161 F HN 0.158 nan 8.300 nan 0.000 0.475 162 T N -0.298 114.207 114.554 -0.081 0.000 2.684 162 T HA -0.273 4.077 4.350 -0.000 0.000 0.267 162 T C 1.981 176.314 174.700 -0.612 0.000 1.036 162 T CA 1.819 63.680 62.100 -0.399 0.000 1.148 162 T CB -0.307 68.189 68.868 -0.620 0.000 0.863 162 T HN 0.107 nan 8.240 nan 0.000 0.436 163 R N 0.891 121.144 120.500 -0.410 0.000 2.075 163 R HA -0.046 4.294 4.340 -0.000 0.000 0.232 163 R C 2.440 178.729 176.300 -0.018 0.000 1.126 163 R CA 1.299 57.281 56.100 -0.196 0.000 0.963 163 R CB -0.420 29.859 30.300 -0.034 0.000 0.858 163 R HN 0.162 nan 8.270 nan 0.000 0.435 164 Q N 0.558 120.334 119.800 -0.041 0.000 2.050 164 Q HA -0.101 4.238 4.340 -0.000 0.000 0.202 164 Q C 2.208 178.248 176.000 0.066 0.000 0.980 164 Q CA 1.712 57.520 55.803 0.007 0.000 0.840 164 Q CB -0.355 28.342 28.738 -0.069 0.000 0.898 164 Q HN 0.426 nan 8.270 nan 0.000 0.424 165 L N -1.307 119.973 121.223 0.095 0.000 2.083 165 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 165 L C 2.234 179.292 176.870 0.314 0.000 1.083 165 L CA 0.925 55.903 54.840 0.231 0.000 0.752 165 L CB -0.516 41.751 42.059 0.347 0.000 0.899 165 L HN 0.299 nan 8.230 nan 0.000 0.433 166 W N 0.875 122.243 121.300 0.113 0.000 2.363 166 W HA -0.145 4.515 4.660 -0.000 0.000 0.296 166 W C 2.518 179.022 176.519 -0.025 0.000 1.212 166 W CA 0.868 58.198 57.345 -0.026 0.000 1.260 166 W CB -0.661 28.780 29.460 -0.032 0.000 1.131 166 W HN 0.270 nan 8.180 nan 0.000 0.530 167 E N -1.200 119.141 120.200 0.234 0.000 2.208 167 E HA -0.056 4.294 4.350 -0.000 0.000 0.193 167 E C 2.334 178.977 176.600 0.071 0.000 0.988 167 E CA 0.957 57.432 56.400 0.126 0.000 0.828 167 E CB -0.577 29.183 29.700 0.100 0.000 0.763 167 E HN 0.195 nan 8.360 nan 0.000 0.478 168 G N 0.127 108.972 108.800 0.076 0.000 2.776 168 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.209 168 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.209 168 G C 0.258 175.181 174.900 0.038 0.000 1.145 168 G CA 0.144 45.266 45.100 0.036 0.000 0.791 168 G HN 0.028 nan 8.290 nan 0.000 0.530 169 S N -1.912 113.814 115.700 0.043 0.000 2.561 169 S HA 0.217 4.687 4.470 -0.000 0.000 0.292 169 S C 0.845 175.433 174.600 -0.020 0.000 1.107 169 S CA -0.482 57.729 58.200 0.018 0.000 0.969 169 S CB 0.880 64.104 63.200 0.039 0.000 1.150 169 S HN 0.095 nan 8.310 nan 0.000 0.451 170 T N 2.473 117.005 114.554 -0.038 0.000 2.680 170 T HA -0.248 4.102 4.350 -0.000 0.000 0.268 170 T C 1.876 176.482 174.700 -0.158 0.000 1.033 170 T CA 2.188 64.240 62.100 -0.081 0.000 1.152 170 T CB -0.296 68.534 68.868 -0.063 0.000 0.859 170 T HN 0.861 nan 8.240 nan 0.000 0.452 171 E N 0.402 120.507 120.200 -0.158 0.000 2.338 171 E HA -0.094 4.255 4.350 -0.000 0.000 0.197 171 E C 2.132 178.549 176.600 -0.305 0.000 1.007 171 E CA 0.947 57.205 56.400 -0.238 0.000 0.849 171 E CB -0.809 28.799 29.700 -0.153 0.000 0.774 171 E HN 0.513 nan 8.360 nan 0.000 0.506 172 C N 1.341 120.468 119.300 -0.289 0.000 2.413 172 C HA -0.129 4.331 4.460 -0.000 0.000 0.276 172 C C 2.489 176.978 174.990 -0.834 0.000 1.248 172 C CA 0.480 59.157 59.018 -0.567 0.000 1.742 172 C CB -1.111 26.438 27.740 -0.319 0.000 2.017 172 C HN 0.542 nan 8.230 nan 0.000 0.481 173 L N 1.264 122.040 121.223 -0.746 0.000 2.042 173 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 173 L C 2.445 178.959 176.870 -0.593 0.000 1.076 173 L CA 2.125 56.339 54.840 -1.043 0.000 0.749 173 L CB -1.151 40.296 42.059 -1.021 0.000 0.893 173 L HN 0.258 nan 8.230 nan 0.000 0.432 174 V N -0.974 118.650 119.914 -0.484 0.000 2.358 174 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 174 V C 2.671 178.628 176.094 -0.228 0.000 1.047 174 V CA 1.354 63.434 62.300 -0.367 0.000 1.035 174 V CB -0.476 31.003 31.823 -0.573 0.000 0.658 174 V HN 0.271 nan 8.190 nan 0.000 0.452 175 V N -0.010 119.763 119.914 -0.235 0.000 2.488 175 V HA -0.056 4.064 4.120 -0.000 0.000 0.246 175 V C 1.103 177.269 176.094 0.120 0.000 1.046 175 V CA 1.553 63.829 62.300 -0.039 0.000 1.053 175 V CB -0.519 31.322 31.823 0.031 0.000 0.679 175 V HN 0.721 nan 8.190 nan 0.000 0.458 176 F N -1.068 118.946 119.950 0.107 0.000 2.584 176 F HA 0.537 5.064 4.527 -0.000 0.000 0.328 176 F C -1.874 174.120 175.800 0.323 0.000 1.407 176 F CA -2.754 55.359 58.000 0.188 0.000 1.145 176 F CB -0.027 39.086 39.000 0.189 0.000 1.440 176 F HN -0.049 nan 8.300 nan 0.000 0.580 177 P HA -0.144 nan 4.420 nan 0.000 0.220 177 P C 0.391 177.944 177.300 0.421 0.000 1.148 177 P CA 1.312 64.523 63.100 0.185 0.000 0.803 177 P CB 0.383 32.097 31.700 0.024 0.000 0.782 178 D N -0.355 120.268 120.400 0.372 0.000 2.349 178 D HA 0.162 4.802 4.640 -0.000 0.000 0.224 178 D C 1.454 178.045 176.300 0.485 0.000 1.029 178 D CA 0.874 55.083 54.000 0.348 0.000 0.879 178 D CB -0.136 40.789 40.800 0.208 0.000 0.906 178 D HN 0.177 nan 8.370 nan 0.000 0.528 179 G N 0.493 109.625 108.800 0.554 0.000 2.750 179 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.228 179 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.228 179 G C -0.372 174.596 174.900 0.114 0.000 1.367 179 G CA -0.201 45.097 45.100 0.330 0.000 0.871 179 G HN 0.566 nan 8.290 nan 0.000 0.560 180 V N 0.316 120.118 119.914 -0.187 0.000 2.487 180 V HA 0.852 4.972 4.120 -0.000 0.000 0.298 180 V C 0.740 176.484 176.094 -0.584 0.000 1.028 180 V CA 0.701 62.783 62.300 -0.363 0.000 0.860 180 V CB 1.302 32.900 31.823 -0.375 0.000 0.991 180 V HN 2.289 nan 8.190 nan 0.000 0.427 181 G N 6.770 115.128 108.800 -0.737 0.000 2.415 181 G HA2 0.584 4.544 3.960 -0.000 0.000 0.269 181 G HA3 0.584 4.544 3.960 -0.000 0.000 0.269 181 G C -0.513 174.173 174.900 -0.356 0.000 1.209 181 G CA -0.635 44.087 45.100 -0.629 0.000 0.835 181 G HN 0.791 nan 8.290 nan 0.000 0.534 182 I N 1.966 122.363 120.570 -0.289 0.000 2.404 182 I HA 0.373 4.543 4.170 -0.000 0.000 0.293 182 I C 0.147 176.157 176.117 -0.179 0.000 0.992 182 I CA -0.698 60.441 61.300 -0.270 0.000 1.149 182 I CB 1.278 39.101 38.000 -0.294 0.000 1.315 182 I HN 0.217 nan 8.210 nan 0.000 0.446 183 L N 6.570 127.696 121.223 -0.163 0.000 2.416 183 L HA 0.487 4.827 4.340 -0.000 0.000 0.262 183 L C -1.949 174.814 176.870 -0.178 0.000 1.093 183 L CA -1.646 53.093 54.840 -0.167 0.000 0.801 183 L CB 1.205 43.133 42.059 -0.219 0.000 1.191 183 L HN 0.364 nan 8.230 nan 0.000 0.459 184 P HA -0.066 nan 4.420 nan 0.000 0.274 184 P C -0.942 176.295 177.300 -0.107 0.000 1.246 184 P CA -0.501 62.545 63.100 -0.090 0.000 0.795 184 P CB 0.401 32.073 31.700 -0.047 0.000 1.006 185 W N 2.944 124.125 121.300 -0.198 0.000 2.257 185 W HA 0.172 4.832 4.660 -0.000 0.000 0.337 185 W C -0.565 175.843 176.519 -0.185 0.000 1.321 185 W CA 0.517 57.756 57.345 -0.176 0.000 1.267 185 W CB 0.092 29.562 29.460 0.017 0.000 1.187 185 W HN 0.213 nan 8.180 nan 0.000 0.565 186 M N 5.491 124.439 119.600 -1.086 0.000 2.593 186 M HA 0.252 4.732 4.480 -0.000 0.000 0.290 186 M C -0.791 174.533 176.300 -1.626 0.000 1.244 186 M CA -1.377 53.302 55.300 -1.036 0.000 0.857 186 M CB 1.637 33.805 32.600 -0.720 0.000 1.738 186 M HN -0.052 nan 8.290 nan 0.000 0.461 187 V N 4.074 123.427 119.914 -0.935 0.000 2.529 187 V HA 0.123 4.243 4.120 -0.000 0.000 0.292 187 V C -1.826 173.955 176.094 -0.521 0.000 1.028 187 V CA -0.684 61.255 62.300 -0.603 0.000 1.074 187 V CB -0.094 31.634 31.823 -0.159 0.000 0.958 187 V HN 0.599 nan 8.190 nan 0.000 0.481 188 P HA 0.275 nan 4.420 nan 0.000 0.274 188 P C 0.677 177.928 177.300 -0.081 0.000 1.237 188 P CA 0.579 63.534 63.100 -0.242 0.000 0.793 188 P CB 1.014 32.778 31.700 0.106 0.000 0.977 189 G N -0.341 108.453 108.800 -0.011 0.000 2.136 189 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.242 189 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.242 189 G C 0.245 175.134 174.900 -0.018 0.000 0.989 189 G CA 0.469 45.590 45.100 0.036 0.000 0.682 189 G HN 0.940 nan 8.290 nan 0.000 0.522 190 T N -3.516 110.989 114.554 -0.082 0.000 2.938 190 T HA 0.641 4.991 4.350 -0.000 0.000 0.285 190 T C 0.710 175.360 174.700 -0.083 0.000 1.028 190 T CA 0.326 62.376 62.100 -0.084 0.000 1.005 190 T CB 1.879 70.672 68.868 -0.125 0.000 1.157 190 T HN -0.122 nan 8.240 nan 0.000 0.550 191 D N 0.041 120.402 120.400 -0.065 0.000 2.183 191 D HA 0.012 4.652 4.640 -0.000 0.000 0.203 191 D C 1.741 177.988 176.300 -0.088 0.000 0.969 191 D CA 0.878 54.844 54.000 -0.056 0.000 0.842 191 D CB 0.072 40.850 40.800 -0.035 0.000 0.957 191 D HN 0.661 nan 8.370 nan 0.000 0.484 192 E N 0.478 120.610 120.200 -0.115 0.000 2.047 192 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 192 E C 1.990 178.469 176.600 -0.202 0.000 0.987 192 E CA 0.386 56.703 56.400 -0.138 0.000 0.799 192 E CB -0.194 29.425 29.700 -0.134 0.000 0.752 192 E HN 0.306 nan 8.360 nan 0.000 0.449 193 I N 0.410 120.810 120.570 -0.284 0.000 2.493 193 I HA -0.136 4.033 4.170 -0.000 0.000 0.254 193 I C 1.970 177.911 176.117 -0.294 0.000 1.160 193 I CA 1.113 62.150 61.300 -0.439 0.000 1.445 193 I CB -0.219 37.333 38.000 -0.747 0.000 1.086 193 I HN 0.195 nan 8.210 nan 0.000 0.433 194 G N -0.131 108.563 108.800 -0.177 0.000 2.459 194 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.217 194 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.217 194 G C 1.471 176.310 174.900 -0.101 0.000 1.183 194 G CA 0.770 45.808 45.100 -0.104 0.000 0.776 194 G HN 0.350 nan 8.290 nan 0.000 0.552 195 Q N 0.118 119.863 119.800 -0.093 0.000 2.050 195 Q HA 0.060 4.400 4.340 -0.000 0.000 0.202 195 Q C 2.881 178.827 176.000 -0.091 0.000 0.980 195 Q CA 1.905 57.663 55.803 -0.074 0.000 0.840 195 Q CB -0.420 28.278 28.738 -0.066 0.000 0.898 195 Q HN 0.439 nan 8.270 nan 0.000 0.424 196 A N -0.766 121.977 122.820 -0.128 0.000 1.933 196 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 196 A C 2.201 179.717 177.584 -0.114 0.000 1.175 196 A CA 1.898 53.858 52.037 -0.130 0.000 0.628 196 A CB -0.829 18.060 19.000 -0.185 0.000 0.814 196 A HN 0.422 nan 8.150 nan 0.000 0.444 197 T N 0.168 114.642 114.554 -0.133 0.000 2.737 197 T HA 0.034 4.384 4.350 -0.000 0.000 0.265 197 T C 2.270 176.897 174.700 -0.121 0.000 1.038 197 T CA 1.459 63.478 62.100 -0.134 0.000 1.144 197 T CB -0.444 68.278 68.868 -0.243 0.000 0.866 197 T HN 0.583 nan 8.240 nan 0.000 0.434 198 A N 1.249 124.008 122.820 -0.103 0.000 1.940 198 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 198 A C 2.325 179.886 177.584 -0.038 0.000 1.176 198 A CA 1.383 53.385 52.037 -0.060 0.000 0.631 198 A CB -0.622 18.359 19.000 -0.031 0.000 0.814 198 A HN 0.409 nan 8.150 nan 0.000 0.446 199 Q N -0.718 119.058 119.800 -0.041 0.000 2.050 199 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 199 Q C 1.861 177.852 176.000 -0.016 0.000 0.980 199 Q CA 1.488 57.273 55.803 -0.029 0.000 0.840 199 Q CB -0.174 28.542 28.738 -0.037 0.000 0.898 199 Q HN 0.654 nan 8.270 nan 0.000 0.424 200 E N -0.104 120.092 120.200 -0.007 0.000 2.204 200 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 200 E C 1.800 178.445 176.600 0.076 0.000 0.989 200 E CA 0.572 57.010 56.400 0.063 0.000 0.824 200 E CB -0.013 29.714 29.700 0.044 0.000 0.756 200 E HN 0.344 nan 8.360 nan 0.000 0.477 201 M N 0.459 120.064 119.600 0.009 0.000 2.549 201 M HA -0.102 4.378 4.480 -0.000 0.000 0.260 201 M C 1.693 177.984 176.300 -0.016 0.000 1.076 201 M CA 1.121 56.421 55.300 -0.000 0.000 1.090 201 M CB -0.522 32.063 32.600 -0.025 0.000 1.418 201 M HN 0.105 nan 8.290 nan 0.000 0.486 202 Q N -0.421 119.359 119.800 -0.033 0.000 2.311 202 Q HA -0.092 4.248 4.340 -0.000 0.000 0.203 202 Q C 1.381 177.320 176.000 -0.102 0.000 0.954 202 Q CA 0.923 56.698 55.803 -0.047 0.000 0.885 202 Q CB 0.168 28.883 28.738 -0.040 0.000 0.963 202 Q HN 0.473 nan 8.270 nan 0.000 0.471 203 K N -0.963 119.316 120.400 -0.202 0.000 2.412 203 K HA 0.162 4.482 4.320 -0.000 0.000 0.202 203 K C -0.476 175.754 176.600 -0.617 0.000 1.102 203 K CA 0.134 56.160 56.287 -0.434 0.000 1.027 203 K CB 0.855 32.987 32.500 -0.614 0.000 0.931 203 K HN 0.159 nan 8.250 nan 0.000 0.557 204 H N -1.644 117.434 119.070 0.012 0.000 2.895 204 H HA 0.138 4.694 4.556 -0.000 0.000 0.373 204 H C 0.299 175.632 175.328 0.008 0.000 1.174 204 H CA -0.712 55.348 56.048 0.019 0.000 1.144 204 H CB 1.945 31.701 29.762 -0.011 0.000 1.793 204 H HN -0.080 nan 8.280 nan 0.000 0.551 205 S N 0.892 116.681 115.700 0.149 0.000 2.535 205 S HA 0.176 4.646 4.470 -0.000 0.000 0.214 205 S C 0.024 174.634 174.600 0.015 0.000 0.980 205 S CA 0.013 58.259 58.200 0.075 0.000 0.907 205 S CB 0.289 63.544 63.200 0.091 0.000 0.790 205 S HN 0.195 nan 8.310 nan 0.000 0.510 206 L N 2.185 123.394 121.223 -0.022 0.000 2.362 206 L HA 0.674 5.014 4.340 -0.000 0.000 0.275 206 L C -1.027 175.750 176.870 -0.155 0.000 0.998 206 L CA -0.930 53.826 54.840 -0.139 0.000 0.820 206 L CB 1.892 43.775 42.059 -0.293 0.000 1.270 206 L HN 0.075 nan 8.230 nan 0.000 0.415 207 V N 5.090 124.906 119.914 -0.164 0.000 2.577 207 V HA 0.505 4.625 4.120 -0.000 0.000 0.303 207 V C -0.176 175.789 176.094 -0.214 0.000 1.042 207 V CA -0.678 61.515 62.300 -0.178 0.000 0.872 207 V CB 2.229 33.972 31.823 -0.133 0.000 0.998 207 V HN 0.507 nan 8.190 nan 0.000 0.423 208 L N 3.506 124.582 121.223 -0.245 0.000 2.325 208 L HA 0.529 4.869 4.340 -0.000 0.000 0.279 208 L C -1.185 175.673 176.870 -0.020 0.000 1.054 208 L CA -0.359 54.334 54.840 -0.246 0.000 0.804 208 L CB 1.686 43.459 42.059 -0.476 0.000 1.200 208 L HN 0.587 nan 8.230 nan 0.000 0.436 209 W N 3.490 124.626 121.300 -0.274 0.000 2.336 209 W HA 0.397 5.057 4.660 -0.000 0.000 0.315 209 W C -2.210 174.148 176.519 -0.268 0.000 1.016 209 W CA -3.124 54.045 57.345 -0.293 0.000 1.318 209 W CB 0.523 29.788 29.460 -0.325 0.000 1.247 209 W HN 0.156 nan 8.180 nan 0.000 0.414 210 P HA -0.067 nan 4.420 nan 0.000 0.264 210 P C 0.053 177.080 177.300 -0.456 0.000 1.179 210 P CA 0.696 63.413 63.100 -0.638 0.000 0.763 210 P CB 0.134 31.190 31.700 -1.073 0.000 0.806 211 F N -1.707 118.214 119.950 -0.049 0.000 3.093 211 F HA -0.318 4.209 4.527 -0.000 0.000 0.283 211 F C 1.092 177.037 175.800 0.243 0.000 0.848 211 F CA 0.969 58.986 58.000 0.028 0.000 1.059 211 F CB -2.166 36.839 39.000 0.008 0.000 1.191 211 F HN 0.618 nan 8.300 nan 0.000 0.514 212 H N -1.606 117.571 119.070 0.179 0.000 2.460 212 H HA 0.570 5.126 4.556 -0.000 0.000 0.140 212 H C 1.259 176.587 175.328 -0.001 0.000 1.101 212 H CA 0.371 56.490 56.048 0.119 0.000 1.101 212 H CB 1.273 31.187 29.762 0.253 0.000 0.893 212 H HN 0.205 nan 8.280 nan 0.000 0.286 213 G N 0.728 109.695 108.800 0.279 0.000 2.393 213 G HA2 0.348 4.308 3.960 -0.000 0.000 0.264 213 G HA3 0.348 4.308 3.960 -0.000 0.000 0.264 213 G C -1.966 172.902 174.900 -0.054 0.000 1.221 213 G CA 0.086 45.255 45.100 0.116 0.000 0.912 213 G HN 0.385 nan 8.290 nan 0.000 0.483 214 V N -0.681 119.143 119.914 -0.150 0.000 3.040 214 V HA 0.918 5.038 4.120 -0.000 0.000 0.312 214 V C -1.667 174.281 176.094 -0.244 0.000 1.115 214 V CA -0.983 61.177 62.300 -0.233 0.000 0.998 214 V CB 1.972 33.611 31.823 -0.307 0.000 1.042 214 V HN 0.691 nan 8.190 nan 0.000 0.433 215 F N 2.341 122.038 119.950 -0.421 0.000 2.547 215 F HA 0.865 5.392 4.527 -0.000 0.000 0.316 215 F C 0.529 176.158 175.800 -0.285 0.000 1.121 215 F CA -0.121 57.642 58.000 -0.395 0.000 0.911 215 F CB 2.402 41.084 39.000 -0.530 0.000 1.179 215 F HN 0.697 nan 8.300 nan 0.000 0.443 216 G N 0.730 109.473 108.800 -0.095 0.000 2.574 216 G HA2 0.567 4.527 3.960 -0.000 0.000 0.299 216 G HA3 0.567 4.527 3.960 -0.000 0.000 0.299 216 G C -1.732 173.152 174.900 -0.027 0.000 1.298 216 G CA -0.802 44.256 45.100 -0.070 0.000 0.952 216 G HN 0.596 nan 8.290 nan 0.000 0.477 217 S N -1.181 114.517 115.700 -0.002 0.000 2.542 217 S HA 0.928 5.397 4.470 -0.000 0.000 0.293 217 S C -0.025 174.608 174.600 0.055 0.000 1.089 217 S CA 0.159 58.368 58.200 0.015 0.000 0.961 217 S CB 1.700 64.902 63.200 0.003 0.000 1.062 217 S HN 1.808 nan 8.310 nan 0.000 0.483 218 G N 2.408 111.257 108.800 0.081 0.000 2.523 218 G HA2 0.489 4.449 3.960 -0.000 0.000 0.291 218 G HA3 0.489 4.449 3.960 -0.000 0.000 0.291 218 G C -2.892 172.077 174.900 0.115 0.000 1.450 218 G CA -0.864 44.294 45.100 0.098 0.000 0.790 218 G HN 0.402 nan 8.290 nan 0.000 0.496 219 P HA 0.057 nan 4.420 nan 0.000 0.219 219 P C 1.002 178.373 177.300 0.118 0.000 1.150 219 P CA 1.660 64.820 63.100 0.101 0.000 0.814 219 P CB 0.143 31.888 31.700 0.076 0.000 0.787 220 T N -5.006 109.623 114.554 0.126 0.000 2.865 220 T HA 0.369 4.719 4.350 -0.000 0.000 0.294 220 T C 0.761 175.567 174.700 0.176 0.000 1.119 220 T CA -0.840 61.348 62.100 0.147 0.000 1.007 220 T CB 0.782 69.713 68.868 0.105 0.000 1.225 220 T HN -0.309 nan 8.240 nan 0.000 0.515 221 L N 0.978 122.324 121.223 0.204 0.000 2.012 221 L HA -0.011 4.329 4.340 -0.000 0.000 0.210 221 L C 2.198 179.191 176.870 0.204 0.000 1.073 221 L CA 1.916 56.881 54.840 0.209 0.000 0.748 221 L CB -1.388 40.795 42.059 0.206 0.000 0.891 221 L HN 0.767 nan 8.230 nan 0.000 0.431 222 D N -0.666 119.830 120.400 0.159 0.000 2.117 222 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 222 D C 2.106 178.524 176.300 0.197 0.000 0.987 222 D CA 1.013 55.103 54.000 0.150 0.000 0.829 222 D CB 0.088 40.941 40.800 0.089 0.000 0.961 222 D HN 0.441 nan 8.370 nan 0.000 0.460 223 E N 0.124 120.421 120.200 0.161 0.000 2.107 223 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 223 E C 2.061 178.762 176.600 0.169 0.000 0.982 223 E CA 0.858 57.349 56.400 0.153 0.000 0.809 223 E CB -0.387 29.384 29.700 0.119 0.000 0.756 223 E HN 0.268 nan 8.360 nan 0.000 0.459 224 T N 1.524 116.183 114.554 0.176 0.000 2.737 224 T HA -0.129 4.221 4.350 -0.000 0.000 0.265 224 T C 1.629 176.436 174.700 0.177 0.000 1.038 224 T CA 0.991 63.182 62.100 0.152 0.000 1.144 224 T CB -0.495 68.463 68.868 0.149 0.000 0.866 224 T HN 0.147 nan 8.240 nan 0.000 0.434 225 F N 2.045 122.067 119.950 0.121 0.000 2.095 225 F HA -0.040 4.487 4.527 -0.000 0.000 0.298 225 F C 2.475 178.377 175.800 0.169 0.000 1.104 225 F CA 1.463 59.561 58.000 0.163 0.000 1.232 225 F CB -0.681 38.414 39.000 0.159 0.000 0.987 225 F HN 0.200 nan 8.300 nan 0.000 0.475 226 G N 0.394 109.434 108.800 0.401 0.000 2.442 226 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.219 226 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.219 226 G C 1.526 176.527 174.900 0.167 0.000 1.141 226 G CA 1.039 46.312 45.100 0.288 0.000 0.763 226 G HN 0.447 nan 8.290 nan 0.000 0.554 227 L N 0.596 121.896 121.223 0.128 0.000 2.027 227 L HA 0.114 4.454 4.340 -0.000 0.000 0.206 227 L C 2.655 179.522 176.870 -0.005 0.000 1.074 227 L CA 1.374 56.273 54.840 0.099 0.000 0.745 227 L CB -0.403 41.706 42.059 0.083 0.000 0.898 227 L HN 0.250 nan 8.230 nan 0.000 0.433 228 I N -0.218 120.290 120.570 -0.103 0.000 2.179 228 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 228 I C 2.195 178.162 176.117 -0.250 0.000 1.088 228 I CA 1.630 62.769 61.300 -0.267 0.000 1.357 228 I CB -0.525 37.238 38.000 -0.394 0.000 1.051 228 I HN 0.350 nan 8.210 nan 0.000 0.409 229 D N 0.523 120.861 120.400 -0.104 0.000 2.149 229 D HA -0.157 4.483 4.640 -0.000 0.000 0.198 229 D C 2.096 178.461 176.300 0.109 0.000 0.990 229 D CA 1.492 55.557 54.000 0.109 0.000 0.839 229 D CB 0.049 41.005 40.800 0.261 0.000 0.948 229 D HN 0.196 nan 8.370 nan 0.000 0.460 230 T N -0.323 114.305 114.554 0.123 0.000 2.701 230 T HA -0.087 4.263 4.350 -0.000 0.000 0.263 230 T C 1.958 176.786 174.700 0.213 0.000 1.040 230 T CA 1.654 63.866 62.100 0.188 0.000 1.147 230 T CB -0.544 68.480 68.868 0.259 0.000 0.865 230 T HN 0.234 nan 8.240 nan 0.000 0.426 231 A N 1.514 124.419 122.820 0.143 0.000 1.908 231 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 231 A C 2.198 179.777 177.584 -0.008 0.000 1.181 231 A CA 2.136 54.182 52.037 0.016 0.000 0.627 231 A CB -0.658 18.130 19.000 -0.353 0.000 0.818 231 A HN 0.504 nan 8.150 nan 0.000 0.445 232 E N 0.036 120.178 120.200 -0.096 0.000 2.150 232 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 232 E C 1.902 178.532 176.600 0.050 0.000 0.985 232 E CA 1.683 58.031 56.400 -0.088 0.000 0.814 232 E CB -0.136 29.397 29.700 -0.278 0.000 0.752 232 E HN 0.451 nan 8.360 nan 0.000 0.466 233 K N 0.007 120.466 120.400 0.098 0.000 2.057 233 K HA -0.005 4.315 4.320 -0.000 0.000 0.206 233 K C 2.183 178.835 176.600 0.086 0.000 1.050 233 K CA 1.607 57.959 56.287 0.109 0.000 0.935 233 K CB -0.906 31.665 32.500 0.118 0.000 0.715 233 K HN 0.092 nan 8.250 nan 0.000 0.439 234 S N -0.400 115.363 115.700 0.105 0.000 2.356 234 S HA -0.095 4.375 4.470 -0.000 0.000 0.223 234 S C 1.955 176.594 174.600 0.065 0.000 1.032 234 S CA 1.385 59.645 58.200 0.101 0.000 1.005 234 S CB -0.602 62.706 63.200 0.180 0.000 0.867 234 S HN 0.466 nan 8.310 nan 0.000 0.449 235 A N 0.922 123.787 122.820 0.075 0.000 1.908 235 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 235 A C 2.164 179.773 177.584 0.041 0.000 1.181 235 A CA 1.934 54.010 52.037 0.065 0.000 0.627 235 A CB -1.005 18.041 19.000 0.077 0.000 0.818 235 A HN 0.741 nan 8.150 nan 0.000 0.445 236 Q N -0.229 119.600 119.800 0.049 0.000 2.096 236 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 236 Q C 1.958 177.963 176.000 0.008 0.000 0.982 236 Q CA 2.049 57.878 55.803 0.044 0.000 0.850 236 Q CB -0.238 28.541 28.738 0.068 0.000 0.901 236 Q HN 0.427 nan 8.270 nan 0.000 0.422 237 V N 1.121 121.032 119.914 -0.005 0.000 2.295 237 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 237 V C 2.375 178.393 176.094 -0.127 0.000 1.049 237 V CA 1.680 63.953 62.300 -0.044 0.000 1.024 237 V CB -0.589 31.215 31.823 -0.030 0.000 0.648 237 V HN 0.391 nan 8.190 nan 0.000 0.447 238 L N -0.373 120.752 121.223 -0.163 0.000 2.012 238 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 238 L C 2.490 179.117 176.870 -0.404 0.000 1.073 238 L CA 1.242 55.833 54.840 -0.416 0.000 0.748 238 L CB -0.856 41.014 42.059 -0.316 0.000 0.891 238 L HN 0.189 nan 8.230 nan 0.000 0.431 239 V N -0.057 119.799 119.914 -0.097 0.000 2.392 239 V HA -0.299 3.821 4.120 -0.000 0.000 0.249 239 V C 2.496 178.581 176.094 -0.014 0.000 1.059 239 V CA 1.833 64.145 62.300 0.019 0.000 1.051 239 V CB -0.554 31.308 31.823 0.065 0.000 0.658 239 V HN 0.429 nan 8.190 nan 0.000 0.455 240 K N -0.366 120.004 120.400 -0.050 0.000 2.025 240 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 240 K C 2.057 178.620 176.600 -0.061 0.000 1.049 240 K CA 1.307 57.573 56.287 -0.036 0.000 0.933 240 K CB -0.416 32.066 32.500 -0.029 0.000 0.714 240 K HN 0.311 nan 8.250 nan 0.000 0.438 241 V N 0.842 120.666 119.914 -0.150 0.000 2.332 241 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 241 V C 1.943 177.985 176.094 -0.087 0.000 1.055 241 V CA 1.734 63.936 62.300 -0.164 0.000 1.038 241 V CB -0.685 30.971 31.823 -0.279 0.000 0.651 241 V HN 0.310 nan 8.190 nan 0.000 0.450 242 Y N 0.303 120.603 120.300 0.000 0.000 2.242 242 Y HA -0.180 4.370 4.550 -0.000 0.000 0.291 242 Y C 2.752 178.653 175.900 0.001 0.000 1.137 242 Y CA 0.955 59.054 58.100 -0.003 0.000 1.181 242 Y CB -0.311 38.144 38.460 -0.007 0.000 0.989 242 Y HN 0.199 nan 8.280 nan 0.000 0.527 243 S N -0.089 115.688 115.700 0.129 0.000 2.474 243 S HA -0.104 4.366 4.470 -0.000 0.000 0.235 243 S C 1.496 176.128 174.600 0.052 0.000 0.997 243 S CA 0.945 59.191 58.200 0.076 0.000 0.949 243 S CB -0.210 63.020 63.200 0.051 0.000 0.766 243 S HN 0.447 nan 8.310 nan 0.000 0.517 244 M N 0.226 119.853 119.600 0.045 0.000 2.431 244 M HA 0.221 4.701 4.480 -0.000 0.000 0.237 244 M C 1.386 177.710 176.300 0.040 0.000 1.130 244 M CA 0.268 55.586 55.300 0.030 0.000 1.002 244 M CB 0.615 33.222 32.600 0.012 0.000 1.524 244 M HN 0.467 nan 8.290 nan 0.000 0.482 245 G N 0.195 109.033 108.800 0.064 0.000 2.192 245 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.193 245 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.193 245 G C 0.357 175.309 174.900 0.088 0.000 0.999 245 G CA -0.338 44.799 45.100 0.062 0.000 0.659 245 G HN 0.881 nan 8.290 nan 0.000 0.503 246 G N -0.778 108.099 108.800 0.129 0.000 2.555 246 G HA2 0.262 4.222 3.960 -0.000 0.000 0.686 246 G HA3 0.262 4.222 3.960 -0.000 0.000 0.686 246 G C -0.057 174.902 174.900 0.098 0.000 1.275 246 G CA -0.120 45.089 45.100 0.182 0.000 0.871 246 G HN 1.036 nan 8.290 nan 0.000 0.603 247 M N 1.029 120.691 119.600 0.104 0.000 2.327 247 M HA 0.151 4.630 4.480 -0.000 0.000 0.353 247 M C 1.650 177.976 176.300 0.043 0.000 1.539 247 M CA 0.771 56.102 55.300 0.050 0.000 1.039 247 M CB 0.725 33.361 32.600 0.059 0.000 1.967 247 M HN 0.705 nan 8.290 nan 0.000 0.459 248 K N 3.035 123.451 120.400 0.026 0.000 2.354 248 K HA 0.070 4.390 4.320 -0.000 0.000 0.194 248 K C 0.056 176.668 176.600 0.020 0.000 1.045 248 K CA 0.456 56.757 56.287 0.023 0.000 1.026 248 K CB 0.697 33.209 32.500 0.019 0.000 0.866 248 K HN 0.736 nan 8.250 nan 0.000 0.530 249 Q N -0.171 119.639 119.800 0.018 0.000 2.534 249 Q HA 0.367 4.707 4.340 -0.000 0.000 0.290 249 Q C -1.237 174.773 176.000 0.017 0.000 0.991 249 Q CA -0.750 55.063 55.803 0.017 0.000 0.783 249 Q CB 1.872 30.619 28.738 0.014 0.000 1.470 249 Q HN 0.013 nan 8.270 nan 0.000 0.406 250 T N -0.738 113.828 114.554 0.021 0.000 2.677 250 T HA 0.501 4.851 4.350 -0.000 0.000 0.305 250 T C -1.139 173.578 174.700 0.027 0.000 1.569 250 T CA -0.698 61.416 62.100 0.023 0.000 0.984 250 T CB 0.992 69.880 68.868 0.033 0.000 1.629 250 T HN 0.550 nan 8.240 nan 0.000 0.494 251 I N 3.513 124.103 120.570 0.033 0.000 2.533 251 I HA 0.263 4.433 4.170 -0.000 0.000 0.284 251 I C 1.189 177.333 176.117 0.045 0.000 1.109 251 I CA -0.217 61.103 61.300 0.033 0.000 1.412 251 I CB 1.019 39.039 38.000 0.033 0.000 1.396 251 I HN 0.673 nan 8.210 nan 0.000 0.543 252 S N 6.625 122.347 115.700 0.037 0.000 2.669 252 S HA 0.295 4.765 4.470 -0.000 0.000 0.270 252 S C 1.178 175.807 174.600 0.049 0.000 1.225 252 S CA -0.668 57.557 58.200 0.042 0.000 0.991 252 S CB 1.695 64.913 63.200 0.031 0.000 0.987 252 S HN 0.713 nan 8.310 nan 0.000 0.552 253 R N 0.512 121.045 120.500 0.056 0.000 2.083 253 R HA -0.173 4.167 4.340 -0.000 0.000 0.237 253 R C 2.239 178.561 176.300 0.037 0.000 1.137 253 R CA 2.062 58.199 56.100 0.061 0.000 0.951 253 R CB -0.662 29.676 30.300 0.063 0.000 0.851 253 R HN 0.958 nan 8.270 nan 0.000 0.434 254 E N 0.355 120.571 120.200 0.027 0.000 2.058 254 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 254 E C 1.700 178.304 176.600 0.007 0.000 0.997 254 E CA 1.734 58.144 56.400 0.016 0.000 0.801 254 E CB 0.045 29.754 29.700 0.015 0.000 0.746 254 E HN 0.459 nan 8.360 nan 0.000 0.450 255 E N 0.304 120.508 120.200 0.008 0.000 2.077 255 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 255 E C 2.298 178.886 176.600 -0.020 0.000 0.989 255 E CA 1.023 57.422 56.400 -0.001 0.000 0.800 255 E CB -0.081 29.622 29.700 0.004 0.000 0.746 255 E HN 0.317 nan 8.360 nan 0.000 0.452 256 L N 0.577 121.785 121.223 -0.025 0.000 2.042 256 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 256 L C 2.416 179.225 176.870 -0.101 0.000 1.076 256 L CA 1.010 55.797 54.840 -0.088 0.000 0.749 256 L CB -0.358 41.666 42.059 -0.059 0.000 0.893 256 L HN 0.170 nan 8.230 nan 0.000 0.432 257 I N -0.281 120.262 120.570 -0.045 0.000 2.202 257 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 257 I C 2.791 178.890 176.117 -0.029 0.000 1.091 257 I CA 1.172 62.451 61.300 -0.036 0.000 1.368 257 I CB -0.436 37.560 38.000 -0.008 0.000 1.058 257 I HN 0.184 nan 8.210 nan 0.000 0.410 258 A N 0.532 123.341 122.820 -0.017 0.000 1.940 258 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 258 A C 2.257 179.845 177.584 0.006 0.000 1.176 258 A CA 1.591 53.623 52.037 -0.008 0.000 0.631 258 A CB -0.810 18.188 19.000 -0.003 0.000 0.814 258 A HN 0.390 nan 8.150 nan 0.000 0.446 259 L N 0.001 121.228 121.223 0.008 0.000 2.017 259 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 259 L C 2.431 179.353 176.870 0.087 0.000 1.073 259 L CA 2.315 57.193 54.840 0.063 0.000 0.745 259 L CB -0.958 41.077 42.059 -0.039 0.000 0.894 259 L HN 0.304 nan 8.230 nan 0.000 0.432 260 G N -1.081 107.700 108.800 -0.031 0.000 2.422 260 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 260 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 260 G C 1.718 176.626 174.900 0.013 0.000 1.146 260 G CA 0.717 45.795 45.100 -0.036 0.000 0.769 260 G HN 0.350 nan 8.290 nan 0.000 0.547 261 K N -0.042 120.356 120.400 -0.003 0.000 2.001 261 K HA -0.076 4.244 4.320 -0.000 0.000 0.208 261 K C 2.602 179.176 176.600 -0.043 0.000 1.048 261 K CA 1.222 57.498 56.287 -0.018 0.000 0.932 261 K CB -0.121 32.365 32.500 -0.024 0.000 0.715 261 K HN 0.151 nan 8.250 nan 0.000 0.437 262 R N 0.413 120.877 120.500 -0.059 0.000 2.152 262 R HA -0.100 4.240 4.340 -0.000 0.000 0.232 262 R C 1.210 177.277 176.300 -0.389 0.000 1.117 262 R CA 1.467 57.430 56.100 -0.230 0.000 0.981 262 R CB -0.223 29.910 30.300 -0.278 0.000 0.870 262 R HN 0.080 nan 8.270 nan 0.000 0.451 263 F N -0.282 119.632 119.950 -0.059 0.000 2.641 263 F HA 0.374 4.901 4.527 -0.000 0.000 0.302 263 F C 1.197 176.969 175.800 -0.047 0.000 1.098 263 F CA 0.246 58.213 58.000 -0.055 0.000 1.318 263 F CB 0.636 39.594 39.000 -0.070 0.000 1.035 263 F HN 0.219 nan 8.300 nan 0.000 0.551 264 G N 1.671 110.497 108.800 0.044 0.000 2.338 264 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.296 264 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.296 264 G C -0.506 174.417 174.900 0.039 0.000 1.040 264 G CA 0.256 45.370 45.100 0.023 0.000 1.004 264 G HN 0.247 nan 8.290 nan 0.000 0.509 265 V N -0.060 119.875 119.914 0.035 0.000 2.789 265 V HA 0.838 4.958 4.120 -0.000 0.000 0.311 265 V C 0.350 176.441 176.094 -0.005 0.000 1.073 265 V CA 0.055 62.365 62.300 0.017 0.000 0.921 265 V CB 2.434 34.263 31.823 0.011 0.000 1.009 265 V HN 0.890 nan 8.190 nan 0.000 0.426 266 T N 5.830 120.391 114.554 0.010 0.000 2.801 266 T HA 0.570 4.920 4.350 -0.000 0.000 0.306 266 T C -2.580 172.142 174.700 0.037 0.000 1.020 266 T CA -1.731 60.378 62.100 0.016 0.000 0.948 266 T CB 1.240 70.124 68.868 0.028 0.000 0.962 266 T HN 0.441 nan 8.240 nan 0.000 0.465 267 P HA 0.174 nan 4.420 nan 0.000 0.268 267 P C -0.003 177.461 177.300 0.272 0.000 1.205 267 P CA -0.767 62.361 63.100 0.047 0.000 0.771 267 P CB 0.320 31.918 31.700 -0.170 0.000 0.858 268 L N 2.852 124.370 121.223 0.491 0.000 2.700 268 L HA -0.013 4.327 4.340 -0.000 0.000 0.276 268 L C 1.496 178.546 176.870 0.301 0.000 1.200 268 L CA 0.533 55.590 54.840 0.362 0.000 0.951 268 L CB -0.451 41.812 42.059 0.340 0.000 1.226 268 L HN 0.572 nan 8.230 nan 0.000 0.489 269 A N 3.389 126.319 122.820 0.183 0.000 1.883 269 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 269 A C 2.180 179.839 177.584 0.126 0.000 1.186 269 A CA 2.086 54.208 52.037 0.142 0.000 0.624 269 A CB -0.998 18.059 19.000 0.095 0.000 0.822 269 A HN 0.993 nan 8.150 nan 0.000 0.444 270 S N 0.421 116.179 115.700 0.097 0.000 2.387 270 S HA -0.087 4.383 4.470 -0.000 0.000 0.230 270 S C 2.049 176.679 174.600 0.051 0.000 1.035 270 S CA 1.532 59.769 58.200 0.062 0.000 1.014 270 S CB -0.766 62.459 63.200 0.042 0.000 0.836 270 S HN 0.968 nan 8.310 nan 0.000 0.466 271 A N 1.367 124.208 122.820 0.035 0.000 1.968 271 A HA 0.297 4.617 4.320 -0.000 0.000 0.217 271 A C 2.233 179.902 177.584 0.142 0.000 1.169 271 A CA 0.778 52.788 52.037 -0.044 0.000 0.638 271 A CB -0.614 18.135 19.000 -0.418 0.000 0.812 271 A HN 0.494 nan 8.150 nan 0.000 0.446 272 L N -0.792 120.605 121.223 0.290 0.000 2.109 272 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 272 L C 2.975 179.937 176.870 0.153 0.000 1.086 272 L CA 1.179 56.188 54.840 0.283 0.000 0.760 272 L CB -0.520 41.687 42.059 0.248 0.000 0.910 272 L HN 0.469 nan 8.230 nan 0.000 0.437 273 A N -0.142 122.747 122.820 0.114 0.000 1.972 273 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 273 A C 1.246 178.869 177.584 0.065 0.000 1.169 273 A CA 0.664 52.747 52.037 0.076 0.000 0.635 273 A CB -0.396 18.640 19.000 0.060 0.000 0.810 273 A HN 0.221 nan 8.150 nan 0.000 0.446 274 L N 0.000 121.261 121.223 0.064 0.000 2.949 274 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 274 L CA 0.000 54.868 54.840 0.047 0.000 0.813 274 L CB 0.000 42.080 42.059 0.035 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502