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_N 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 0.002 0.000 1.140 1 M CA 0.000 55.283 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 3.027 122.835 119.800 0.014 0.000 2.315 2 Q HA 0.094 4.434 4.340 0.000 0.000 0.289 2 Q C -0.623 175.446 176.000 0.115 0.000 1.044 2 Q CA 0.192 56.029 55.803 0.057 0.000 0.920 2 Q CB 0.548 29.331 28.738 0.075 0.000 1.214 2 Q HN 0.756 nan 8.270 nan 0.000 0.392 3 N N 3.865 122.598 118.700 0.056 0.000 2.518 3 N HA -0.062 4.678 4.740 0.000 0.000 0.266 3 N C 0.975 176.419 175.510 -0.109 0.000 1.196 3 N CA 0.155 53.215 53.050 0.017 0.000 0.947 3 N CB 0.592 39.077 38.487 -0.003 0.000 1.098 3 N HN 0.840 nan 8.380 nan 0.000 0.450 4 I N 2.597 123.001 120.570 -0.276 0.000 2.502 4 I HA -0.306 3.865 4.170 0.000 0.000 0.258 4 I C 2.009 177.614 176.117 -0.853 0.000 1.172 4 I CA 1.437 62.206 61.300 -0.885 0.000 1.430 4 I CB -0.106 37.315 38.000 -0.965 0.000 1.086 4 I HN 0.733 nan 8.210 nan 0.000 0.440 5 T N -1.882 112.391 114.554 -0.468 0.000 2.929 5 T HA -0.167 4.183 4.350 0.000 0.000 0.271 5 T C 1.550 176.055 174.700 -0.324 0.000 1.085 5 T CA 0.818 62.723 62.100 -0.324 0.000 1.125 5 T CB -0.196 68.626 68.868 -0.076 0.000 0.874 5 T HN 0.355 nan 8.240 nan 0.000 0.494 6 Q N 1.915 121.535 119.800 -0.300 0.000 2.320 6 Q HA 0.253 4.593 4.340 0.000 0.000 0.201 6 Q C 1.138 176.970 176.000 -0.281 0.000 0.910 6 Q CA 0.083 55.757 55.803 -0.215 0.000 0.946 6 Q CB 0.205 28.884 28.738 -0.098 0.000 1.062 6 Q HN 0.820 nan 8.270 nan 0.000 0.503 7 S N 0.107 115.454 115.700 -0.588 0.000 2.596 7 S HA 0.065 4.535 4.470 0.000 0.000 0.260 7 S C 1.190 175.433 174.600 -0.595 0.000 1.336 7 S CA -0.684 57.069 58.200 -0.745 0.000 0.993 7 S CB 0.416 62.573 63.200 -1.739 0.000 0.923 7 S HN 0.565 nan 8.310 nan 0.000 0.567 8 W N 1.596 122.664 121.300 -0.386 0.000 2.388 8 W HA -0.109 4.551 4.660 0.000 0.000 0.294 8 W C 1.402 177.812 176.519 -0.183 0.000 1.212 8 W CA 0.923 58.165 57.345 -0.172 0.000 1.271 8 W CB -1.076 28.391 29.460 0.011 0.000 1.126 8 W HN 0.802 nan 8.180 nan 0.000 0.535 9 F N 0.767 120.029 119.950 -1.147 0.000 2.234 9 F HA 0.067 4.594 4.527 0.000 0.000 0.296 9 F C 2.184 177.681 175.800 -0.505 0.000 1.089 9 F CA 0.810 58.135 58.000 -1.125 0.000 1.343 9 F CB -1.606 36.453 39.000 -1.569 0.000 1.040 9 F HN -0.256 nan 8.300 nan 0.000 0.498 10 V N 0.784 120.170 119.914 -0.880 0.000 2.358 10 V HA -0.216 3.904 4.120 0.000 0.000 0.246 10 V C 2.603 178.540 176.094 -0.262 0.000 1.047 10 V CA 1.754 63.793 62.300 -0.435 0.000 1.035 10 V CB -0.733 30.780 31.823 -0.517 0.000 0.658 10 V HN 0.355 nan 8.190 nan 0.000 0.452 11 Q N 0.316 119.953 119.800 -0.271 0.000 2.124 11 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 11 Q C 2.408 178.372 176.000 -0.060 0.000 0.977 11 Q CA 1.887 57.612 55.803 -0.130 0.000 0.850 11 Q CB -0.805 27.877 28.738 -0.094 0.000 0.901 11 Q HN 0.680 nan 8.270 nan 0.000 0.429 12 G N 0.415 109.205 108.800 -0.016 0.000 2.408 12 G HA2 -0.197 3.764 3.960 0.000 0.000 0.217 12 G HA3 -0.197 3.764 3.960 0.000 0.000 0.217 12 G C 1.455 176.360 174.900 0.009 0.000 1.150 12 G CA 0.496 45.633 45.100 0.061 0.000 0.776 12 G HN 0.165 nan 8.290 nan 0.000 0.542 13 M N 0.293 119.877 119.600 -0.027 0.000 2.175 13 M HA 0.100 4.581 4.480 0.000 0.000 0.264 13 M C 2.609 178.857 176.300 -0.086 0.000 1.063 13 M CA 0.848 56.121 55.300 -0.044 0.000 1.119 13 M CB -0.817 31.764 32.600 -0.033 0.000 1.377 13 M HN 0.231 nan 8.290 nan 0.000 0.415 14 I N 0.014 120.539 120.570 -0.075 0.000 2.226 14 I HA -0.333 3.837 4.170 0.000 0.000 0.245 14 I C 2.630 178.704 176.117 -0.071 0.000 1.100 14 I CA 1.314 62.570 61.300 -0.074 0.000 1.374 14 I CB -0.461 37.504 38.000 -0.060 0.000 1.057 14 I HN 0.329 nan 8.210 nan 0.000 0.413 15 K N 1.256 121.617 120.400 -0.065 0.000 2.026 15 K HA -0.195 4.125 4.320 0.000 0.000 0.208 15 K C 2.209 178.737 176.600 -0.119 0.000 1.048 15 K CA 1.612 57.850 56.287 -0.082 0.000 0.929 15 K CB -0.114 32.339 32.500 -0.078 0.000 0.713 15 K HN 0.291 nan 8.250 nan 0.000 0.439 16 A N 0.689 123.449 122.820 -0.099 0.000 1.898 16 A HA -0.137 4.183 4.320 0.000 0.000 0.216 16 A C 2.183 179.769 177.584 0.003 0.000 1.181 16 A CA 2.210 54.208 52.037 -0.065 0.000 0.620 16 A CB -1.062 17.969 19.000 0.052 0.000 0.819 16 A HN 0.639 nan 8.150 nan 0.000 0.442 17 T N -3.183 111.268 114.554 -0.171 0.000 2.857 17 T HA -0.104 4.246 4.350 0.000 0.000 0.266 17 T C 1.793 176.526 174.700 0.054 0.000 1.048 17 T CA 1.914 63.795 62.100 -0.365 0.000 1.139 17 T CB -0.933 67.472 68.868 -0.772 0.000 0.874 17 T HN 0.318 nan 8.240 nan 0.000 0.455 18 T N 2.019 116.598 114.554 0.042 0.000 2.777 18 T HA -0.076 4.274 4.350 0.000 0.000 0.266 18 T C 1.667 176.469 174.700 0.169 0.000 1.040 18 T CA 1.419 63.609 62.100 0.149 0.000 1.141 18 T CB -0.533 68.374 68.868 0.066 0.000 0.868 18 T HN 0.373 nan 8.240 nan 0.000 0.444 19 D N 1.391 121.819 120.400 0.047 0.000 2.117 19 D HA 0.022 4.662 4.640 0.000 0.000 0.197 19 D C 2.361 178.738 176.300 0.128 0.000 0.987 19 D CA 1.187 55.178 54.000 -0.016 0.000 0.829 19 D CB -0.489 40.101 40.800 -0.349 0.000 0.961 19 D HN 0.392 nan 8.370 nan 0.000 0.460 20 A N 0.996 124.042 122.820 0.376 0.000 1.933 20 A HA -0.167 4.154 4.320 0.000 0.000 0.218 20 A C 2.137 179.836 177.584 0.191 0.000 1.175 20 A CA 1.239 53.482 52.037 0.344 0.000 0.628 20 A CB -1.176 18.260 19.000 0.727 0.000 0.814 20 A HN 0.517 nan 8.150 nan 0.000 0.444 21 W N 0.857 122.260 121.300 0.172 0.000 2.333 21 W HA -0.199 4.462 4.660 0.001 0.000 0.316 21 W C 1.490 177.991 176.519 -0.030 0.000 1.215 21 W CA 1.778 59.178 57.345 0.091 0.000 1.278 21 W CB -0.503 29.036 29.460 0.131 0.000 1.154 21 W HN 0.289 nan 8.180 nan 0.000 0.486 22 L N 1.234 122.284 121.223 -0.288 0.000 2.191 22 L HA -0.226 4.114 4.340 0.000 0.000 0.212 22 L C 2.560 179.145 176.870 -0.476 0.000 1.103 22 L CA 1.142 55.721 54.840 -0.435 0.000 0.769 22 L CB -0.797 41.167 42.059 -0.159 0.000 0.908 22 L HN -0.149 nan 8.230 nan 0.000 0.438 23 K N 0.301 120.368 120.400 -0.556 0.000 2.365 23 K HA 0.020 4.340 4.320 0.000 0.000 0.199 23 K C 1.348 177.568 176.600 -0.634 0.000 1.045 23 K CA 0.916 56.725 56.287 -0.797 0.000 0.962 23 K CB -0.149 31.253 32.500 -1.831 0.000 0.759 23 K HN 0.418 nan 8.250 nan 0.000 0.469 24 G N 0.577 109.063 108.800 -0.523 0.000 2.149 24 G HA2 -0.161 3.799 3.960 0.000 0.000 0.235 24 G HA3 -0.161 3.799 3.960 0.000 0.000 0.235 24 G C 0.147 175.064 174.900 0.028 0.000 1.018 24 G CA 0.068 44.987 45.100 -0.303 0.000 0.728 24 G HN 0.224 nan 8.290 nan 0.000 0.508 25 W N 0.542 121.775 121.300 -0.111 0.000 3.220 25 W HA 0.394 5.055 4.660 0.001 0.000 0.328 25 W C 0.312 176.729 176.519 -0.169 0.000 1.205 25 W CA -0.248 57.039 57.345 -0.097 0.000 1.773 25 W CB 0.310 29.709 29.460 -0.102 0.000 1.086 25 W HN 0.280 nan 8.180 nan 0.000 0.622 26 D N 1.616 122.046 120.400 0.051 0.000 2.849 26 D HA -0.015 4.626 4.640 0.000 0.000 0.314 26 D C 0.223 176.533 176.300 0.016 0.000 1.210 26 D CA 0.064 53.961 54.000 -0.171 0.000 0.756 26 D CB 0.973 41.555 40.800 -0.364 0.000 1.222 26 D HN 0.076 nan 8.370 nan 0.000 0.521 27 E N 1.084 121.293 120.200 0.014 0.000 2.415 27 E HA 0.053 4.403 4.350 0.000 0.000 0.262 27 E C 0.844 177.327 176.600 -0.196 0.000 1.038 27 E CA -0.042 56.385 56.400 0.045 0.000 0.921 27 E CB 1.845 31.569 29.700 0.039 0.000 0.950 27 E HN 0.273 nan 8.360 nan 0.000 0.438 28 R N 1.486 121.729 120.500 -0.428 0.000 3.793 28 R HA -0.307 4.033 4.340 0.000 0.000 0.464 28 R C 1.019 176.688 176.300 -1.051 0.000 0.241 28 R CA 2.447 57.937 56.100 -1.017 0.000 1.464 28 R CB -1.370 28.677 30.300 -0.423 0.000 0.954 28 R HN 0.954 nan 8.270 nan 0.000 0.583 29 N N 0.902 119.312 118.700 -0.483 0.000 2.214 29 N HA 0.093 4.833 4.740 0.000 0.000 0.214 29 N C 0.195 175.569 175.510 -0.226 0.000 1.132 29 N CA 0.574 53.511 53.050 -0.189 0.000 0.856 29 N CB 0.691 39.220 38.487 0.069 0.000 1.020 29 N HN 0.524 nan 8.380 nan 0.000 0.509 30 G N 0.101 108.692 108.800 -0.349 0.000 2.353 30 G HA2 0.415 4.375 3.960 0.000 0.000 0.239 30 G HA3 0.415 4.375 3.960 0.000 0.000 0.239 30 G C 0.603 174.935 174.900 -0.946 0.000 1.295 30 G CA 0.512 45.236 45.100 -0.627 0.000 0.884 30 G HN 0.575 nan 8.290 nan 0.000 0.537 31 G N 1.447 109.714 108.800 -0.889 0.000 2.730 31 G HA2 0.284 4.244 3.960 0.000 0.000 0.686 31 G HA3 0.284 4.244 3.960 0.000 0.000 0.686 31 G C -0.672 174.104 174.900 -0.206 0.000 1.343 31 G CA -0.193 44.439 45.100 -0.780 0.000 0.826 31 G HN 1.982 nan 8.290 nan 0.000 0.582 32 N N -1.109 117.674 118.700 0.139 0.000 2.636 32 N HA 0.715 5.455 4.740 0.000 0.000 0.261 32 N C -1.208 174.478 175.510 0.293 0.000 1.195 32 N CA -0.951 52.274 53.050 0.292 0.000 0.902 32 N CB 1.833 40.407 38.487 0.143 0.000 1.627 32 N HN 0.891 nan 8.380 nan 0.000 0.491 33 L N 0.567 121.883 121.223 0.154 0.000 2.431 33 L HA 0.827 5.167 4.340 0.000 0.000 0.266 33 L C -1.189 175.712 176.870 0.052 0.000 0.978 33 L CA -0.470 54.471 54.840 0.168 0.000 0.822 33 L CB 2.218 44.327 42.059 0.084 0.000 1.310 33 L HN 1.022 nan 8.230 nan 0.000 0.409 34 T N 1.731 116.421 114.554 0.226 0.000 2.916 34 T HA 0.593 4.943 4.350 0.000 0.000 0.298 34 T C -1.148 173.854 174.700 0.504 0.000 1.031 34 T CA -0.658 61.624 62.100 0.303 0.000 0.993 34 T CB 1.964 71.025 68.868 0.321 0.000 1.045 34 T HN 0.411 nan 8.240 nan 0.000 0.454 35 L N 2.082 123.548 121.223 0.406 0.000 2.376 35 L HA 0.685 5.026 4.340 0.000 0.000 0.275 35 L C -0.009 176.996 176.870 0.225 0.000 0.987 35 L CA -0.844 54.207 54.840 0.350 0.000 0.828 35 L CB 1.862 44.054 42.059 0.221 0.000 1.249 35 L HN 0.889 nan 8.230 nan 0.000 0.409 36 R N 4.301 124.850 120.500 0.081 0.000 2.491 36 R HA 0.593 4.933 4.340 0.000 0.000 0.283 36 R C -1.144 174.974 176.300 -0.304 0.000 1.072 36 R CA -0.112 55.683 56.100 -0.507 0.000 1.048 36 R CB 0.469 30.456 30.300 -0.522 0.000 0.983 36 R HN 0.839 nan 8.270 nan 0.000 0.450 37 L N 1.851 122.816 121.223 -0.430 0.000 2.211 37 L HA 0.512 4.852 4.340 0.000 0.000 0.259 37 L C -0.441 176.300 176.870 -0.215 0.000 1.031 37 L CA -1.199 53.491 54.840 -0.250 0.000 0.877 37 L CB 1.791 43.616 42.059 -0.389 0.000 1.457 37 L HN 0.630 nan 8.230 nan 0.000 0.466 38 D N -1.096 119.240 120.400 -0.107 0.000 2.392 38 D HA 0.168 4.808 4.640 0.000 0.000 0.246 38 D C 0.078 176.350 176.300 -0.047 0.000 1.013 38 D CA -0.467 53.494 54.000 -0.065 0.000 0.993 38 D CB 1.480 42.284 40.800 0.006 0.000 1.219 38 D HN 0.385 nan 8.370 nan 0.000 0.538 39 D N 0.351 120.745 120.400 -0.011 0.000 2.117 39 D HA -0.128 4.513 4.640 0.000 0.000 0.197 39 D C 1.718 178.062 176.300 0.074 0.000 0.987 39 D CA 1.072 55.094 54.000 0.037 0.000 0.829 39 D CB 0.048 40.876 40.800 0.046 0.000 0.961 39 D HN 0.414 nan 8.370 nan 0.000 0.460 40 A N 1.522 124.383 122.820 0.069 0.000 1.908 40 A HA -0.209 4.111 4.320 0.000 0.000 0.218 40 A C 1.836 179.516 177.584 0.160 0.000 1.181 40 A CA 1.713 53.807 52.037 0.096 0.000 0.627 40 A CB -0.385 18.661 19.000 0.077 0.000 0.818 40 A HN 0.073 nan 8.150 nan 0.000 0.445 41 D N 0.132 120.635 120.400 0.173 0.000 2.123 41 D HA -0.165 4.475 4.640 0.000 0.000 0.196 41 D C 1.786 178.247 176.300 0.268 0.000 0.992 41 D CA 1.927 56.090 54.000 0.272 0.000 0.833 41 D CB -0.333 40.503 40.800 0.060 0.000 0.954 41 D HN 0.776 nan 8.370 nan 0.000 0.455 42 I N -2.824 117.832 120.570 0.145 0.000 3.968 42 I HA 0.321 4.491 4.170 0.000 0.000 0.328 42 I C 2.089 178.432 176.117 0.376 0.000 1.290 42 I CA -0.076 61.417 61.300 0.321 0.000 1.163 42 I CB 0.167 38.297 38.000 0.217 0.000 1.024 42 I HN -0.233 nan 8.210 nan 0.000 0.413 43 A N 2.842 125.819 122.820 0.262 0.000 1.892 43 A HA -0.075 4.245 4.320 0.000 0.000 0.218 43 A C 0.242 177.861 177.584 0.059 0.000 1.188 43 A CA 1.955 54.112 52.037 0.200 0.000 0.631 43 A CB -2.046 17.008 19.000 0.090 0.000 0.822 43 A HN 0.422 nan 8.150 nan 0.000 0.447 44 P HA -0.094 nan 4.420 nan 0.000 0.225 44 P C 0.077 177.067 177.300 -0.517 0.000 1.148 44 P CA 0.925 63.788 63.100 -0.395 0.000 0.779 44 P CB -0.149 31.153 31.700 -0.664 0.000 0.780 45 Y N -3.114 117.144 120.300 -0.069 0.000 2.658 45 Y HA 0.136 4.687 4.550 0.000 0.000 0.276 45 Y C 1.729 177.214 175.900 -0.691 0.000 1.167 45 Y CA -0.240 57.708 58.100 -0.254 0.000 1.230 45 Y CB -0.722 37.643 38.460 -0.157 0.000 1.144 45 Y HN 0.025 nan 8.280 nan 0.000 0.529 46 H N -0.071 118.554 119.070 -0.740 0.000 2.426 46 H HA -0.169 4.387 4.556 0.000 0.000 0.298 46 H C 1.389 176.427 175.328 -0.484 0.000 1.107 46 H CA 1.829 57.329 56.048 -0.914 0.000 1.298 46 H CB -0.065 29.471 29.762 -0.377 0.000 1.377 46 H HN 0.314 nan 8.280 nan 0.000 0.519 47 D N -0.268 120.043 120.400 -0.148 0.000 2.265 47 D HA -0.115 4.526 4.640 0.000 0.000 0.208 47 D C 0.944 177.240 176.300 -0.007 0.000 0.977 47 D CA 1.053 55.027 54.000 -0.044 0.000 0.871 47 D CB -0.338 40.451 40.800 -0.019 0.000 0.925 47 D HN 0.539 nan 8.370 nan 0.000 0.485 48 N N -0.895 117.774 118.700 -0.052 0.000 2.280 48 N HA 0.028 4.768 4.740 0.000 0.000 0.192 48 N C -0.424 175.304 175.510 0.364 0.000 1.109 48 N CA -0.310 52.821 53.050 0.134 0.000 0.855 48 N CB 0.334 38.879 38.487 0.097 0.000 0.974 48 N HN -0.057 nan 8.380 nan 0.000 0.482 49 F N 1.689 121.674 119.950 0.059 0.000 2.456 49 F HA 0.154 4.681 4.527 0.000 0.000 0.358 49 F C 1.151 176.985 175.800 0.057 0.000 1.095 49 F CA -1.278 56.738 58.000 0.027 0.000 1.216 49 F CB -0.346 38.623 39.000 -0.052 0.000 1.125 49 F HN 0.053 nan 8.300 nan 0.000 0.549 50 H N 2.783 122.032 119.070 0.298 0.000 2.972 50 H HA -0.025 4.532 4.556 0.000 0.000 0.343 50 H C 1.161 176.580 175.328 0.151 0.000 1.054 50 H CA -0.077 56.074 56.048 0.171 0.000 1.412 50 H CB 0.879 30.703 29.762 0.103 0.000 1.385 50 H HN 0.442 nan 8.280 nan 0.000 0.600 51 Q N 1.741 121.693 119.800 0.254 0.000 2.084 51 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 51 Q C 0.623 176.702 176.000 0.132 0.000 0.978 51 Q CA 1.211 57.113 55.803 0.165 0.000 0.844 51 Q CB 0.012 28.825 28.738 0.124 0.000 0.898 51 Q HN 0.669 nan 8.270 nan 0.000 0.426 52 Q N 0.637 120.511 119.800 0.124 0.000 2.824 52 Q HA 0.340 4.681 4.340 0.000 0.000 0.371 52 Q C -2.495 173.575 176.000 0.116 0.000 1.071 52 Q CA -2.366 53.493 55.803 0.093 0.000 1.064 52 Q CB -0.222 28.550 28.738 0.057 0.000 1.332 52 Q HN -0.067 nan 8.270 nan 0.000 0.445 53 P HA -0.073 nan 4.420 nan 0.000 0.257 53 P C -0.310 177.150 177.300 0.267 0.000 1.162 53 P CA 0.384 63.616 63.100 0.220 0.000 0.762 53 P CB 0.410 32.233 31.700 0.204 0.000 0.753 54 R N 2.416 123.013 120.500 0.161 0.000 2.570 54 R HA 0.139 4.479 4.340 0.000 0.000 0.277 54 R C -0.004 176.353 176.300 0.095 0.000 1.039 54 R CA 0.187 56.347 56.100 0.101 0.000 1.065 54 R CB 0.024 30.334 30.300 0.016 0.000 0.964 54 R HN 0.479 nan 8.270 nan 0.000 0.428 55 Y N 3.542 123.776 120.300 -0.111 0.000 2.377 55 Y HA 0.528 5.078 4.550 0.000 0.000 0.339 55 Y C -0.759 174.928 175.900 -0.354 0.000 1.011 55 Y CA -0.891 56.994 58.100 -0.358 0.000 1.093 55 Y CB 0.959 39.202 38.460 -0.362 0.000 1.201 55 Y HN 0.411 nan 8.280 nan 0.000 0.455 56 I N 8.566 128.326 120.570 -1.348 0.000 2.534 56 I HA 0.336 4.506 4.170 0.000 0.000 0.288 56 I C -2.574 172.745 176.117 -1.330 0.000 1.077 56 I CA -2.273 58.385 61.300 -1.071 0.000 1.051 56 I CB 2.523 40.016 38.000 -0.845 0.000 1.234 56 I HN 0.472 nan 8.210 nan 0.000 0.425 57 P HA 0.124 nan 4.420 nan 0.000 0.275 57 P C -0.715 176.424 177.300 -0.268 0.000 1.227 57 P CA -0.447 62.411 63.100 -0.405 0.000 0.781 57 P CB 1.151 32.784 31.700 -0.111 0.000 0.906 58 L N 2.900 124.054 121.223 -0.116 0.000 2.417 58 L HA 0.029 4.369 4.340 0.000 0.000 0.268 58 L C 2.069 178.955 176.870 0.026 0.000 1.158 58 L CA 0.731 55.595 54.840 0.040 0.000 0.819 58 L CB 0.085 42.225 42.059 0.135 0.000 1.112 58 L HN 0.533 nan 8.230 nan 0.000 0.458 59 S N 2.102 117.823 115.700 0.036 0.000 2.392 59 S HA -0.188 4.282 4.470 0.000 0.000 0.232 59 S C 0.458 175.073 174.600 0.026 0.000 1.041 59 S CA 1.306 59.517 58.200 0.019 0.000 1.026 59 S CB -0.349 62.861 63.200 0.016 0.000 0.845 59 S HN 0.741 nan 8.310 nan 0.000 0.465 60 Q N -0.081 119.747 119.800 0.047 0.000 2.386 60 Q HA 0.557 4.897 4.340 0.000 0.000 0.274 60 Q C -3.560 172.480 176.000 0.067 0.000 1.011 60 Q CA -2.282 53.548 55.803 0.046 0.000 0.867 60 Q CB 1.177 29.938 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 -0.943 176.401 177.300 0.072 0.000 1.179 61 P CA 0.586 63.726 63.100 0.067 0.000 0.763 61 P CB 0.283 32.015 31.700 0.053 0.000 0.806 62 M N 4.905 124.553 119.600 0.081 0.000 2.850 62 M HA 0.173 4.653 4.480 0.000 0.000 0.288 62 M C -1.748 174.587 176.300 0.059 0.000 1.450 62 M CA -1.354 53.990 55.300 0.074 0.000 0.555 62 M CB 2.127 34.783 32.600 0.092 0.000 1.507 62 M HN 0.230 nan 8.290 nan 0.000 0.415 63 P HA -0.179 nan 4.420 nan 0.000 0.219 63 P C 1.269 178.592 177.300 0.037 0.000 1.146 63 P CA 1.046 64.173 63.100 0.045 0.000 0.808 63 P CB 0.291 32.015 31.700 0.040 0.000 0.779 64 L N -1.031 120.213 121.223 0.036 0.000 2.450 64 L HA -0.020 4.321 4.340 0.000 0.000 0.224 64 L C 1.903 178.788 176.870 0.024 0.000 1.149 64 L CA 1.440 56.299 54.840 0.031 0.000 0.816 64 L CB -0.791 41.290 42.059 0.037 0.000 0.932 64 L HN -0.130 nan 8.230 nan 0.000 0.449 65 L N -0.237 120.999 121.223 0.022 0.000 2.769 65 L HA 0.375 4.715 4.340 0.000 0.000 0.240 65 L C 1.021 177.900 176.870 0.014 0.000 1.163 65 L CA -0.275 54.568 54.840 0.005 0.000 0.962 65 L CB -0.454 41.582 42.059 -0.038 0.000 1.258 65 L HN 0.190 nan 8.230 nan 0.000 0.513 66 A N 0.418 123.255 122.820 0.028 0.000 2.540 66 A HA 0.065 4.385 4.320 0.000 0.000 0.239 66 A C 0.995 178.599 177.584 0.032 0.000 1.061 66 A CA 0.144 52.208 52.037 0.045 0.000 0.758 66 A CB -0.049 18.979 19.000 0.046 0.000 0.991 66 A HN 0.620 nan 8.150 nan 0.000 0.502 67 N N -0.329 118.404 118.700 0.055 0.000 2.753 67 N HA -0.140 4.601 4.740 0.000 0.000 0.251 67 N C -0.257 175.252 175.510 -0.002 0.000 1.097 67 N CA 1.775 54.850 53.050 0.042 0.000 0.786 67 N CB -1.633 36.873 38.487 0.031 0.000 1.137 67 N HN 0.735 nan 8.380 nan 0.000 0.566 68 T N 2.171 116.709 114.554 -0.027 0.000 2.767 68 T HA 0.415 4.765 4.350 0.000 0.000 0.288 68 T C -2.251 172.362 174.700 -0.144 0.000 0.963 68 T CA -1.004 61.004 62.100 -0.154 0.000 1.019 68 T CB 2.537 71.255 68.868 -0.250 0.000 0.923 68 T HN 0.009 nan 8.240 nan 0.000 0.468 69 P HA 0.614 nan 4.420 nan 0.000 0.286 69 P C -1.240 175.869 177.300 -0.317 0.000 1.261 69 P CA -0.607 62.401 63.100 -0.153 0.000 0.821 69 P CB 0.812 32.417 31.700 -0.159 0.000 1.013 70 F N 0.694 120.563 119.950 -0.136 0.000 2.626 70 F HA 0.530 5.057 4.527 0.000 0.000 0.311 70 F C 0.020 175.771 175.800 -0.080 0.000 1.088 70 F CA -0.975 56.956 58.000 -0.115 0.000 0.949 70 F CB 1.891 40.862 39.000 -0.047 0.000 1.322 70 F HN 0.136 nan 8.300 nan 0.000 0.461 71 I N 3.577 124.242 120.570 0.157 0.000 2.406 71 I HA 0.740 4.910 4.170 0.000 0.000 0.290 71 I C -1.301 174.894 176.117 0.130 0.000 0.999 71 I CA -0.722 60.652 61.300 0.123 0.000 1.124 71 I CB 1.002 39.064 38.000 0.103 0.000 1.289 71 I HN 0.476 nan 8.210 nan 0.000 0.441 72 V N 2.874 122.834 119.914 0.076 0.000 3.102 72 V HA 0.720 4.841 4.120 0.000 0.000 0.312 72 V C -0.066 176.019 176.094 -0.015 0.000 1.135 72 V CA -0.361 61.937 62.300 -0.005 0.000 1.022 72 V CB 1.564 33.318 31.823 -0.116 0.000 1.056 72 V HN 0.784 nan 8.190 nan 0.000 0.436 73 T N 0.276 114.805 114.554 -0.040 0.000 2.913 73 T HA 0.724 5.074 4.350 0.000 0.000 0.287 73 T C 0.480 175.176 174.700 -0.006 0.000 1.008 73 T CA 0.119 62.223 62.100 0.006 0.000 1.067 73 T CB 1.082 70.002 68.868 0.087 0.000 0.996 73 T HN 1.576 nan 8.240 nan 0.000 0.513 74 G N 0.300 109.111 108.800 0.019 0.000 2.504 74 G HA2 0.444 4.404 3.960 0.000 0.000 0.288 74 G HA3 0.444 4.404 3.960 0.000 0.000 0.288 74 G C -0.132 174.792 174.900 0.039 0.000 1.182 74 G CA -0.792 44.311 45.100 0.005 0.000 0.894 74 G HN 0.873 nan 8.290 nan 0.000 0.521 75 S N -0.540 115.175 115.700 0.024 0.000 2.516 75 S HA 0.417 4.887 4.470 0.000 0.000 0.282 75 S C 1.593 176.235 174.600 0.072 0.000 1.286 75 S CA 0.999 59.227 58.200 0.048 0.000 1.066 75 S CB 0.054 63.273 63.200 0.031 0.000 0.884 75 S HN 2.174 nan 8.310 nan 0.000 0.491 76 G N 3.899 112.762 108.800 0.106 0.000 2.189 76 G HA2 -0.205 3.755 3.960 0.000 0.000 0.267 76 G HA3 -0.205 3.755 3.960 0.000 0.000 0.267 76 G C -0.029 175.003 174.900 0.220 0.000 0.975 76 G CA 0.306 45.494 45.100 0.147 0.000 0.644 76 G HN 0.648 nan 8.290 nan 0.000 0.537 77 K N -0.039 120.478 120.400 0.196 0.000 2.144 77 K HA 0.604 4.924 4.320 0.000 0.000 0.270 77 K C -0.037 176.820 176.600 0.428 0.000 1.005 77 K CA -0.861 55.566 56.287 0.232 0.000 0.932 77 K CB 0.529 33.105 32.500 0.127 0.000 1.021 77 K HN 0.016 nan 8.250 nan 0.000 0.462 78 F N 1.918 121.890 119.950 0.037 0.000 2.404 78 F HA 0.165 4.692 4.527 0.001 0.000 0.345 78 F C 1.516 177.406 175.800 0.151 0.000 1.110 78 F CA -1.249 56.773 58.000 0.037 0.000 1.130 78 F CB 0.083 39.036 39.000 -0.079 0.000 1.129 78 F HN 0.377 nan 8.300 nan 0.000 0.500 79 F N 1.512 121.505 119.950 0.072 0.000 2.161 79 F HA -0.168 4.359 4.527 0.000 0.000 0.300 79 F C 2.465 178.238 175.800 -0.045 0.000 1.089 79 F CA 1.209 59.243 58.000 0.056 0.000 1.282 79 F CB -0.501 38.577 39.000 0.131 0.000 1.010 79 F HN 0.459 nan 8.300 nan 0.000 0.485 80 R N 0.735 121.190 120.500 -0.074 0.000 2.193 80 R HA -0.135 4.206 4.340 0.000 0.000 0.229 80 R C 1.125 177.251 176.300 -0.290 0.000 1.110 80 R CA 1.067 56.797 56.100 -0.616 0.000 0.988 80 R CB -0.426 29.031 30.300 -1.405 0.000 0.871 80 R HN 0.251 nan 8.270 nan 0.000 0.458 81 N N -0.160 118.482 118.700 -0.096 0.000 2.299 81 N HA -0.020 4.721 4.740 0.000 0.000 0.187 81 N C 1.560 177.040 175.510 -0.050 0.000 1.099 81 N CA 0.222 53.221 53.050 -0.084 0.000 0.867 81 N CB 0.330 38.762 38.487 -0.091 0.000 0.974 81 N HN -0.027 nan 8.380 nan 0.000 0.477 82 V N 2.221 122.119 119.914 -0.027 0.000 2.332 82 V HA -0.268 3.852 4.120 0.000 0.000 0.248 82 V C 2.574 178.648 176.094 -0.034 0.000 1.055 82 V CA 1.854 64.135 62.300 -0.032 0.000 1.038 82 V CB -0.643 31.140 31.823 -0.067 0.000 0.651 82 V HN 0.488 nan 8.190 nan 0.000 0.450 83 Q N -0.648 119.128 119.800 -0.041 0.000 2.291 83 Q HA -0.173 4.167 4.340 0.000 0.000 0.205 83 Q C 2.016 177.998 176.000 -0.029 0.000 0.970 83 Q CA 1.456 57.239 55.803 -0.032 0.000 0.876 83 Q CB -0.282 28.441 28.738 -0.026 0.000 0.935 83 Q HN 0.459 nan 8.270 nan 0.000 0.455 84 L N 0.715 121.915 121.223 -0.040 0.000 2.209 84 L HA 0.138 4.478 4.340 0.000 0.000 0.207 84 L C 0.225 177.077 176.870 -0.030 0.000 1.094 84 L CA 1.266 56.083 54.840 -0.039 0.000 0.790 84 L CB 0.281 42.305 42.059 -0.058 0.000 0.932 84 L HN 0.259 nan 8.230 nan 0.000 0.447 85 D N -2.160 118.222 120.400 -0.029 0.000 2.752 85 D HA 0.146 4.786 4.640 0.000 0.000 0.242 85 D C -2.091 174.203 176.300 -0.011 0.000 1.295 85 D CA -1.200 52.787 54.000 -0.022 0.000 0.846 85 D CB 1.140 41.912 40.800 -0.046 0.000 1.454 85 D HN -0.120 nan 8.370 nan 0.000 0.535 86 P HA -0.138 nan 4.420 nan 0.000 0.215 86 P C 1.285 178.613 177.300 0.046 0.000 1.157 86 P CA 1.596 64.750 63.100 0.090 0.000 0.874 86 P CB 0.297 32.104 31.700 0.178 0.000 0.790 87 A N -0.396 122.408 122.820 -0.027 0.000 2.019 87 A HA -0.060 4.261 4.320 0.000 0.000 0.219 87 A C 2.259 179.640 177.584 -0.339 0.000 1.164 87 A CA 1.909 53.681 52.037 -0.442 0.000 0.644 87 A CB -1.441 17.349 19.000 -0.351 0.000 0.805 87 A HN 0.226 nan 8.150 nan 0.000 0.449 88 A N -0.603 122.117 122.820 -0.167 0.000 2.072 88 A HA -0.011 4.310 4.320 0.000 0.000 0.216 88 A C 1.716 179.234 177.584 -0.111 0.000 1.156 88 A CA 1.184 53.141 52.037 -0.134 0.000 0.701 88 A CB -0.191 18.750 19.000 -0.098 0.000 0.816 88 A HN 0.549 nan 8.150 nan 0.000 0.458 89 N N -1.126 117.522 118.700 -0.088 0.000 2.227 89 N HA 0.275 5.015 4.740 0.000 0.000 0.196 89 N C -0.074 175.420 175.510 -0.027 0.000 1.142 89 N CA 0.204 53.232 53.050 -0.038 0.000 0.887 89 N CB 0.738 39.222 38.487 -0.006 0.000 1.022 89 N HN 0.335 nan 8.380 nan 0.000 0.500 90 L N -0.562 120.632 121.223 -0.049 0.000 2.279 90 L HA 0.774 5.114 4.340 0.000 0.000 0.262 90 L C 0.143 176.985 176.870 -0.047 0.000 1.019 90 L CA -1.038 53.811 54.840 0.016 0.000 0.823 90 L CB 2.207 44.358 42.059 0.153 0.000 1.358 90 L HN -0.122 nan 8.230 nan 0.000 0.432 91 G N 0.336 109.176 108.800 0.066 0.000 2.718 91 G HA2 0.649 4.610 3.960 0.000 0.000 0.295 91 G HA3 0.649 4.610 3.960 0.000 0.000 0.295 91 G C -1.725 173.310 174.900 0.224 0.000 1.421 91 G CA -0.457 44.680 45.100 0.061 0.000 0.902 91 G HN 0.350 nan 8.290 nan 0.000 0.501 92 I N 1.451 122.216 120.570 0.324 0.000 2.321 92 I HA 0.439 4.609 4.170 0.000 0.000 0.291 92 I C 0.334 176.502 176.117 0.086 0.000 0.998 92 I CA -0.886 60.527 61.300 0.189 0.000 1.227 92 I CB 1.690 39.788 38.000 0.162 0.000 1.368 92 I HN 0.402 nan 8.210 nan 0.000 0.466 93 V N 3.447 123.400 119.914 0.066 0.000 2.815 93 V HA 0.639 4.759 4.120 0.000 0.000 0.314 93 V C -0.634 175.535 176.094 0.126 0.000 1.064 93 V CA -0.800 61.544 62.300 0.074 0.000 0.952 93 V CB 1.877 33.611 31.823 -0.148 0.000 1.020 93 V HN 0.732 nan 8.190 nan 0.000 0.439 94 K N 2.748 123.259 120.400 0.185 0.000 2.463 94 K HA 0.653 4.974 4.320 0.000 0.000 0.255 94 K C -1.255 175.502 176.600 0.262 0.000 0.942 94 K CA -0.685 55.705 56.287 0.172 0.000 0.814 94 K CB 2.229 34.790 32.500 0.101 0.000 1.122 94 K HN 0.759 nan 8.250 nan 0.000 0.425 95 V N 4.173 124.221 119.914 0.223 0.000 2.637 95 V HA -0.050 4.070 4.120 0.000 0.000 0.296 95 V C 0.366 176.586 176.094 0.211 0.000 1.046 95 V CA -0.315 62.123 62.300 0.230 0.000 1.066 95 V CB 0.601 32.509 31.823 0.140 0.000 0.968 95 V HN 0.899 nan 8.190 nan 0.000 0.483 96 D N 3.378 123.928 120.400 0.250 0.000 2.363 96 D HA 0.017 4.658 4.640 0.000 0.000 0.240 96 D C 1.394 177.786 176.300 0.154 0.000 1.236 96 D CA 0.197 54.343 54.000 0.243 0.000 0.927 96 D CB 0.406 41.389 40.800 0.305 0.000 1.150 96 D HN 0.512 nan 8.370 nan 0.000 0.458 97 S N -0.492 115.283 115.700 0.124 0.000 2.420 97 S HA -0.271 4.200 4.470 0.000 0.000 0.237 97 S C 0.710 175.353 174.600 0.072 0.000 1.023 97 S CA 1.333 59.583 58.200 0.082 0.000 0.991 97 S CB -0.714 62.525 63.200 0.065 0.000 0.792 97 S HN 0.735 nan 8.310 nan 0.000 0.488 98 D N -0.839 119.610 120.400 0.083 0.000 2.501 98 D HA 0.422 5.063 4.640 0.000 0.000 0.224 98 D C 1.059 177.406 176.300 0.078 0.000 1.202 98 D CA 0.079 54.120 54.000 0.068 0.000 0.829 98 D CB -0.317 40.517 40.800 0.056 0.000 1.023 98 D HN 0.380 nan 8.370 nan 0.000 0.499 99 G N -0.151 108.706 108.800 0.095 0.000 2.168 99 G HA2 -0.300 3.660 3.960 0.000 0.000 0.257 99 G HA3 -0.300 3.660 3.960 0.000 0.000 0.257 99 G C 1.088 176.056 174.900 0.112 0.000 0.997 99 G CA 0.351 45.510 45.100 0.099 0.000 0.708 99 G HN 0.756 nan 8.290 nan 0.000 0.520 100 A N -1.145 121.751 122.820 0.127 0.000 2.030 100 A HA 0.661 4.981 4.320 0.000 0.000 0.215 100 A C 1.631 179.285 177.584 0.118 0.000 1.164 100 A CA 1.776 53.888 52.037 0.126 0.000 0.697 100 A CB 0.154 19.238 19.000 0.139 0.000 0.827 100 A HN 2.099 nan 8.150 nan 0.000 0.457 101 G N -2.327 106.549 108.800 0.126 0.000 2.561 101 G HA2 0.518 4.478 3.960 0.000 0.000 0.310 101 G HA3 0.518 4.478 3.960 0.000 0.000 0.310 101 G C -1.218 173.648 174.900 -0.056 0.000 1.292 101 G CA -0.052 44.951 45.100 -0.163 0.000 0.811 101 G HN 0.793 nan 8.290 nan 0.000 0.482 102 Y N -1.873 118.198 120.300 -0.382 0.000 2.597 102 Y HA 0.821 5.372 4.550 0.000 0.000 0.340 102 Y C -0.973 174.740 175.900 -0.312 0.000 1.097 102 Y CA -1.404 56.606 58.100 -0.151 0.000 1.037 102 Y CB 1.178 39.642 38.460 0.007 0.000 1.305 102 Y HN 0.624 nan 8.280 nan 0.000 0.463 103 H N 1.553 120.789 119.070 0.276 0.000 2.472 103 H HA 0.534 5.090 4.556 0.000 0.000 0.338 103 H C -0.765 174.705 175.328 0.236 0.000 1.133 103 H CA -0.695 55.481 56.048 0.213 0.000 1.216 103 H CB 1.757 31.622 29.762 0.173 0.000 1.497 103 H HN 0.661 nan 8.280 nan 0.000 0.500 104 I N 4.715 125.463 120.570 0.296 0.000 2.269 104 I HA -0.023 4.147 4.170 0.000 0.000 0.293 104 I C 0.799 177.038 176.117 0.204 0.000 1.106 104 I CA 0.148 61.586 61.300 0.230 0.000 1.248 104 I CB 0.394 38.510 38.000 0.193 0.000 1.444 104 I HN 0.571 nan 8.210 nan 0.000 0.497 105 L N 5.134 126.390 121.223 0.055 0.000 2.156 105 L HA 0.007 4.347 4.340 0.000 0.000 0.208 105 L C 0.342 177.174 176.870 -0.063 0.000 1.095 105 L CA 0.981 55.715 54.840 -0.177 0.000 0.770 105 L CB -0.092 41.564 42.059 -0.671 0.000 0.914 105 L HN 0.618 nan 8.230 nan 0.000 0.439 106 W N -0.873 120.325 121.300 -0.169 0.000 3.213 106 W HA 0.481 5.141 4.660 0.000 0.000 0.318 106 W C 0.065 176.555 176.519 -0.048 0.000 1.248 106 W CA 0.230 57.444 57.345 -0.218 0.000 1.187 106 W CB 0.830 30.250 29.460 -0.067 0.000 1.403 106 W HN 0.133 nan 8.180 nan 0.000 0.556 107 G N 2.664 110.663 108.800 -1.336 0.000 2.642 107 G HA2 -0.004 3.956 3.960 0.000 0.000 0.231 107 G HA3 -0.004 3.956 3.960 0.000 0.000 0.231 107 G C -0.350 174.328 174.900 -0.371 0.000 1.338 107 G CA -0.249 44.116 45.100 -1.226 0.000 0.883 107 G HN 1.839 nan 8.290 nan 0.000 0.570 108 L N -0.552 120.479 121.223 -0.321 0.000 3.660 108 L HA -0.152 4.188 4.340 0.000 0.000 0.440 108 L C 1.980 178.779 176.870 -0.118 0.000 1.262 108 L CA 2.399 57.151 54.840 -0.147 0.000 0.837 108 L CB -2.822 39.194 42.059 -0.073 0.000 1.689 108 L HN 2.091 nan 8.230 nan 0.000 0.890 109 T N -3.840 110.624 114.554 -0.150 0.000 2.680 109 T HA 0.290 4.641 4.350 0.000 0.000 0.314 109 T C 1.167 175.815 174.700 -0.087 0.000 1.045 109 T CA 0.241 62.280 62.100 -0.101 0.000 1.025 109 T CB 0.666 69.478 68.868 -0.094 0.000 1.000 109 T HN 0.513 nan 8.240 nan 0.000 0.535 110 N N 1.036 119.691 118.700 -0.076 0.000 2.727 110 N HA -0.221 4.519 4.740 0.000 0.000 0.249 110 N C -0.071 175.402 175.510 -0.062 0.000 1.048 110 N CA 1.262 54.274 53.050 -0.064 0.000 0.714 110 N CB -1.532 36.919 38.487 -0.060 0.000 0.959 110 N HN 0.819 nan 8.380 nan 0.000 0.544 111 E N -4.243 115.914 120.200 -0.071 0.000 2.791 111 E HA -0.248 4.102 4.350 0.000 0.000 0.271 111 E C 0.292 176.864 176.600 -0.046 0.000 1.044 111 E CA 1.235 57.600 56.400 -0.059 0.000 0.814 111 E CB -2.003 27.669 29.700 -0.047 0.000 1.400 111 E HN 0.756 nan 8.360 nan 0.000 0.423 112 A N 0.395 123.185 122.820 -0.050 0.000 2.346 112 A HA 0.555 4.875 4.320 0.000 0.000 0.252 112 A C 0.817 178.387 177.584 -0.024 0.000 1.089 112 A CA 0.162 52.177 52.037 -0.037 0.000 0.797 112 A CB 0.815 19.786 19.000 -0.048 0.000 1.047 112 A HN 0.470 nan 8.150 nan 0.000 0.494 113 V N -2.502 117.405 119.914 -0.012 0.000 3.126 113 V HA 0.741 4.862 4.120 0.000 0.000 0.314 113 V C -3.006 173.080 176.094 -0.014 0.000 1.138 113 V CA -2.705 59.598 62.300 0.005 0.000 1.034 113 V CB 1.278 33.108 31.823 0.012 0.000 1.075 113 V HN 0.682 nan 8.190 nan 0.000 0.442 114 P HA 0.154 nan 4.420 nan 0.000 0.271 114 P C 0.183 177.429 177.300 -0.090 0.000 1.233 114 P CA 0.253 63.285 63.100 -0.113 0.000 0.789 114 P CB 0.132 31.681 31.700 -0.252 0.000 0.951 115 T N 0.046 114.533 114.554 -0.112 0.000 2.934 115 T HA -0.038 4.313 4.350 0.000 0.000 0.321 115 T C 1.443 176.122 174.700 -0.034 0.000 1.080 115 T CA 0.764 62.833 62.100 -0.053 0.000 1.132 115 T CB -0.186 68.632 68.868 -0.085 0.000 1.039 115 T HN 0.474 nan 8.240 nan 0.000 0.543 116 S N 2.618 118.337 115.700 0.030 0.000 2.547 116 S HA 0.018 4.488 4.470 0.000 0.000 0.235 116 S C 1.049 175.695 174.600 0.076 0.000 0.980 116 S CA 0.346 58.573 58.200 0.045 0.000 0.941 116 S CB -0.002 63.239 63.200 0.069 0.000 0.763 116 S HN 0.799 nan 8.310 nan 0.000 0.532 117 E N 0.689 120.964 120.200 0.125 0.000 2.394 117 E HA 0.225 4.575 4.350 0.000 0.000 0.191 117 E C 1.139 177.856 176.600 0.195 0.000 1.044 117 E CA -0.235 56.303 56.400 0.230 0.000 0.939 117 E CB 0.080 30.029 29.700 0.414 0.000 1.089 117 E HN 0.377 nan 8.360 nan 0.000 0.456 118 L N 1.888 123.094 121.223 -0.028 0.000 2.051 118 L HA -0.169 4.172 4.340 0.000 0.000 0.214 118 L C -0.903 175.875 176.870 -0.153 0.000 1.076 118 L CA 2.260 56.956 54.840 -0.239 0.000 0.758 118 L CB -1.177 40.623 42.059 -0.431 0.000 0.890 118 L HN 0.078 nan 8.230 nan 0.000 0.433 119 P HA -0.214 nan 4.420 nan 0.000 0.213 119 P C 1.596 178.928 177.300 0.054 0.000 1.170 119 P CA 2.280 65.386 63.100 0.011 0.000 0.902 119 P CB -0.215 31.486 31.700 0.003 0.000 0.789 120 A N -1.103 121.751 122.820 0.057 0.000 1.940 120 A HA -0.264 4.056 4.320 0.000 0.000 0.219 120 A C 2.217 179.801 177.584 0.001 0.000 1.176 120 A CA 1.602 53.624 52.037 -0.025 0.000 0.631 120 A CB -1.708 17.246 19.000 -0.077 0.000 0.814 120 A HN 0.256 nan 8.150 nan 0.000 0.446 121 H N -1.538 117.596 119.070 0.105 0.000 2.261 121 H HA -0.074 4.482 4.556 0.001 0.000 0.301 121 H C 2.123 177.666 175.328 0.358 0.000 1.067 121 H CA 1.936 58.100 56.048 0.193 0.000 1.297 121 H CB -0.512 29.323 29.762 0.121 0.000 1.377 121 H HN 0.639 nan 8.280 nan 0.000 0.492 122 F N 0.862 120.921 119.950 0.181 0.000 2.134 122 F HA -0.201 4.326 4.527 0.000 0.000 0.299 122 F C 2.710 178.577 175.800 0.111 0.000 1.097 122 F CA 0.173 58.226 58.000 0.088 0.000 1.264 122 F CB -0.172 38.792 39.000 -0.061 0.000 1.001 122 F HN 0.030 nan 8.300 nan 0.000 0.479 123 L N -0.616 120.755 121.223 0.247 0.000 2.046 123 L HA -0.242 4.099 4.340 0.000 0.000 0.208 123 L C 2.438 179.371 176.870 0.105 0.000 1.077 123 L CA 1.188 56.108 54.840 0.134 0.000 0.747 123 L CB -0.741 41.356 42.059 0.062 0.000 0.896 123 L HN 0.015 nan 8.230 nan 0.000 0.432 124 S N -1.829 113.915 115.700 0.074 0.000 2.402 124 S HA -0.142 4.329 4.470 0.000 0.000 0.229 124 S C 1.899 176.534 174.600 0.058 0.000 1.021 124 S CA 0.579 58.787 58.200 0.014 0.000 0.974 124 S CB -0.375 62.778 63.200 -0.078 0.000 0.800 124 S HN 0.429 nan 8.310 nan 0.000 0.484 125 H N 0.072 119.236 119.070 0.155 0.000 2.319 125 H HA -0.113 4.443 4.556 0.000 0.000 0.299 125 H C 2.655 178.059 175.328 0.128 0.000 1.092 125 H CA 1.435 57.593 56.048 0.184 0.000 1.302 125 H CB -0.707 29.227 29.762 0.286 0.000 1.373 125 H HN 0.442 nan 8.280 nan 0.000 0.497 126 C N 1.460 120.909 119.300 0.248 0.000 2.413 126 C HA -0.114 4.347 4.460 0.000 0.000 0.276 126 C C 2.647 177.696 174.990 0.099 0.000 1.248 126 C CA 1.071 60.177 59.018 0.146 0.000 1.742 126 C CB -0.562 27.254 27.740 0.127 0.000 2.017 126 C HN 0.513 nan 8.230 nan 0.000 0.481 127 E N 0.144 120.392 120.200 0.080 0.000 2.158 127 E HA -0.054 4.296 4.350 0.000 0.000 0.191 127 E C 2.376 179.004 176.600 0.048 0.000 0.982 127 E CA 0.652 57.081 56.400 0.048 0.000 0.823 127 E CB -0.440 29.275 29.700 0.025 0.000 0.766 127 E HN 0.598 nan 8.360 nan 0.000 0.468 128 R N 0.569 121.105 120.500 0.060 0.000 2.148 128 R HA 0.051 4.391 4.340 0.000 0.000 0.223 128 R C 2.413 178.757 176.300 0.072 0.000 1.088 128 R CA 0.349 56.483 56.100 0.057 0.000 0.985 128 R CB -0.591 29.738 30.300 0.048 0.000 0.880 128 R HN 0.268 nan 8.270 nan 0.000 0.451 129 I N 0.947 121.573 120.570 0.094 0.000 2.179 129 I HA -0.291 3.880 4.170 0.000 0.000 0.242 129 I C 2.193 178.342 176.117 0.054 0.000 1.088 129 I CA 1.477 62.825 61.300 0.081 0.000 1.357 129 I CB -0.184 37.867 38.000 0.086 0.000 1.051 129 I HN 0.114 nan 8.210 nan 0.000 0.409 130 K N 0.789 121.218 120.400 0.048 0.000 2.026 130 K HA -0.119 4.201 4.320 0.000 0.000 0.208 130 K C 2.157 178.774 176.600 0.028 0.000 1.048 130 K CA 1.558 57.865 56.287 0.034 0.000 0.929 130 K CB -0.275 32.242 32.500 0.029 0.000 0.713 130 K HN 0.295 nan 8.250 nan 0.000 0.439 131 A N 0.937 123.774 122.820 0.028 0.000 2.119 131 A HA -0.084 4.236 4.320 0.000 0.000 0.217 131 A C 1.824 179.425 177.584 0.028 0.000 1.153 131 A CA 1.715 53.764 52.037 0.021 0.000 0.692 131 A CB -0.355 18.655 19.000 0.016 0.000 0.799 131 A HN 0.457 nan 8.150 nan 0.000 0.458 132 T N -4.825 109.751 114.554 0.036 0.000 3.111 132 T HA 0.167 4.517 4.350 0.000 0.000 0.284 132 T C 0.154 174.875 174.700 0.036 0.000 0.983 132 T CA 0.190 62.313 62.100 0.039 0.000 0.900 132 T CB -0.371 68.526 68.868 0.048 0.000 1.132 132 T HN 0.397 nan 8.240 nan 0.000 0.531 133 N N 1.731 120.451 118.700 0.033 0.000 2.727 133 N HA -0.179 4.561 4.740 0.000 0.000 0.251 133 N C 1.111 176.639 175.510 0.030 0.000 1.040 133 N CA 0.932 53.999 53.050 0.028 0.000 0.712 133 N CB -1.752 36.749 38.487 0.022 0.000 0.912 133 N HN 1.111 nan 8.380 nan 0.000 0.545 134 G N -0.713 108.109 108.800 0.038 0.000 2.175 134 G HA2 -0.420 3.540 3.960 0.000 0.000 0.265 134 G HA3 -0.420 3.540 3.960 0.000 0.000 0.265 134 G C 1.024 175.952 174.900 0.047 0.000 0.979 134 G CA 1.193 46.317 45.100 0.041 0.000 0.663 134 G HN 0.561 nan 8.290 nan 0.000 0.533 135 K N -0.164 120.265 120.400 0.049 0.000 2.155 135 K HA 0.054 4.375 4.320 0.000 0.000 0.203 135 K C 0.624 177.267 176.600 0.071 0.000 1.052 135 K CA 0.849 57.167 56.287 0.051 0.000 0.948 135 K CB 0.017 32.544 32.500 0.046 0.000 0.728 135 K HN 0.388 nan 8.250 nan 0.000 0.448 136 D N 0.236 120.688 120.400 0.086 0.000 2.345 136 D HA 0.102 4.742 4.640 0.000 0.000 0.247 136 D C 0.582 176.978 176.300 0.160 0.000 1.108 136 D CA 0.273 54.340 54.000 0.112 0.000 0.894 136 D CB 1.025 41.884 40.800 0.100 0.000 1.203 136 D HN 0.029 nan 8.370 nan 0.000 0.430 137 R N 0.400 121.017 120.500 0.195 0.000 2.539 137 R HA 0.232 4.572 4.340 0.000 0.000 0.342 137 R C -0.630 175.917 176.300 0.411 0.000 0.941 137 R CA -0.174 56.085 56.100 0.265 0.000 1.146 137 R CB 1.033 31.440 30.300 0.178 0.000 1.541 137 R HN 0.120 nan 8.270 nan 0.000 0.525 138 V N 2.312 122.410 119.914 0.307 0.000 2.789 138 V HA 0.461 4.582 4.120 0.000 0.000 0.311 138 V C -0.741 175.421 176.094 0.113 0.000 1.073 138 V CA -0.821 61.665 62.300 0.310 0.000 0.921 138 V CB 2.884 34.848 31.823 0.234 0.000 1.009 138 V HN 0.040 nan 8.190 nan 0.000 0.426 139 I N 4.662 125.307 120.570 0.126 0.000 2.418 139 I HA 0.520 4.690 4.170 0.000 0.000 0.287 139 I C -0.387 175.825 176.117 0.158 0.000 1.008 139 I CA -0.306 60.995 61.300 0.002 0.000 1.104 139 I CB 1.670 39.562 38.000 -0.180 0.000 1.264 139 I HN 0.667 nan 8.210 nan 0.000 0.438 140 M N 6.696 126.314 119.600 0.029 0.000 2.393 140 M HA 0.443 4.923 4.480 0.000 0.000 0.316 140 M C -1.616 174.519 176.300 -0.275 0.000 1.087 140 M CA -0.460 54.858 55.300 0.030 0.000 0.937 140 M CB 2.151 34.794 32.600 0.071 0.000 1.668 140 M HN 0.652 nan 8.290 nan 0.000 0.438 141 H N 4.453 123.263 119.070 -0.433 0.000 2.600 141 H HA 0.760 5.317 4.556 0.000 0.000 0.357 141 H C -1.580 173.483 175.328 -0.442 0.000 1.106 141 H CA -0.649 54.844 56.048 -0.924 0.000 1.193 141 H CB 1.482 30.294 29.762 -1.582 0.000 1.594 141 H HN 0.985 nan 8.280 nan 0.000 0.526 142 C N 2.762 121.508 119.300 -0.923 0.000 3.311 142 C HA 0.400 4.860 4.460 0.000 0.000 0.325 142 C C -0.526 174.196 174.990 -0.447 0.000 1.352 142 C CA -0.949 57.642 59.018 -0.711 0.000 1.308 142 C CB 0.964 28.547 27.740 -0.263 0.000 1.619 142 C HN 1.042 nan 8.230 nan 0.000 0.469 143 H N 1.220 120.072 119.070 -0.364 0.000 2.640 143 H HA 0.465 5.021 4.556 0.000 0.000 0.220 143 H C 0.923 176.133 175.328 -0.197 0.000 1.852 143 H CA 0.120 56.060 56.048 -0.181 0.000 1.275 143 H CB 0.257 29.978 29.762 -0.069 0.000 1.675 143 H HN 0.912 nan 8.280 nan 0.000 0.523 144 A N 1.779 124.407 122.820 -0.320 0.000 2.505 144 A HA -0.014 4.307 4.320 0.000 0.000 0.271 144 A C 1.551 179.003 177.584 -0.219 0.000 1.112 144 A CA -0.169 51.478 52.037 -0.648 0.000 0.781 144 A CB 0.001 18.480 19.000 -0.867 0.000 1.059 144 A HN 0.618 nan 8.150 nan 0.000 0.508 145 T N 2.760 117.290 114.554 -0.040 0.000 2.570 145 T HA -0.211 4.139 4.350 0.000 0.000 0.266 145 T C 1.794 176.533 174.700 0.064 0.000 1.071 145 T CA 2.046 64.188 62.100 0.070 0.000 1.172 145 T CB -0.347 68.607 68.868 0.142 0.000 0.864 145 T HN 0.789 nan 8.240 nan 0.000 0.421 146 N N 0.958 119.693 118.700 0.058 0.000 2.188 146 N HA -0.028 4.712 4.740 0.000 0.000 0.184 146 N C 1.820 177.389 175.510 0.098 0.000 1.018 146 N CA 0.706 53.806 53.050 0.082 0.000 0.858 146 N CB -0.381 38.153 38.487 0.077 0.000 0.989 146 N HN 0.129 nan 8.380 nan 0.000 0.426 147 L N 1.877 123.120 121.223 0.034 0.000 2.012 147 L HA -0.079 4.261 4.340 0.000 0.000 0.210 147 L C 2.258 179.204 176.870 0.127 0.000 1.073 147 L CA 1.146 56.024 54.840 0.063 0.000 0.748 147 L CB -1.023 40.979 42.059 -0.095 0.000 0.891 147 L HN 0.128 nan 8.230 nan 0.000 0.431 148 I N -0.993 119.642 120.570 0.108 0.000 2.179 148 I HA -0.321 3.850 4.170 0.000 0.000 0.242 148 I C 2.577 178.931 176.117 0.394 0.000 1.088 148 I CA 1.216 62.645 61.300 0.216 0.000 1.357 148 I CB -0.503 37.623 38.000 0.209 0.000 1.051 148 I HN 0.228 nan 8.210 nan 0.000 0.409 149 A N 1.007 124.011 122.820 0.308 0.000 1.892 149 A HA -0.204 4.116 4.320 0.000 0.000 0.218 149 A C 2.298 180.117 177.584 0.391 0.000 1.188 149 A CA 1.601 53.827 52.037 0.315 0.000 0.631 149 A CB -0.996 18.098 19.000 0.155 0.000 0.822 149 A HN 0.415 nan 8.150 nan 0.000 0.447 150 L N 0.078 121.488 121.223 0.312 0.000 2.131 150 L HA -0.154 4.186 4.340 0.000 0.000 0.210 150 L C 2.793 179.874 176.870 0.352 0.000 1.092 150 L CA 1.677 56.681 54.840 0.274 0.000 0.759 150 L CB -0.964 41.231 42.059 0.226 0.000 0.903 150 L HN 0.680 nan 8.230 nan 0.000 0.435 151 T N -3.939 110.858 114.554 0.406 0.000 3.077 151 T HA -0.187 4.163 4.350 0.000 0.000 0.269 151 T C 1.177 175.963 174.700 0.143 0.000 1.146 151 T CA 0.885 63.115 62.100 0.216 0.000 1.091 151 T CB -0.417 68.363 68.868 -0.147 0.000 0.892 151 T HN 0.315 nan 8.240 nan 0.000 0.533 152 Y N -0.636 119.846 120.300 0.303 0.000 2.457 152 Y HA 0.549 5.099 4.550 0.000 0.000 0.263 152 Y C 1.934 177.918 175.900 0.141 0.000 1.164 152 Y CA -0.554 57.725 58.100 0.298 0.000 1.274 152 Y CB 0.674 39.247 38.460 0.189 0.000 1.097 152 Y HN 0.185 nan 8.280 nan 0.000 0.523 153 V N -1.170 118.871 119.914 0.212 0.000 3.332 153 V HA 0.188 4.308 4.120 0.000 0.000 0.263 153 V C 0.167 176.216 176.094 -0.075 0.000 1.562 153 V CA 0.059 62.389 62.300 0.049 0.000 1.040 153 V CB 0.720 32.566 31.823 0.037 0.000 0.857 153 V HN -0.022 nan 8.190 nan 0.000 0.428 154 L N 0.440 121.609 121.223 -0.090 0.000 2.358 154 L HA 0.493 4.833 4.340 0.000 0.000 0.268 154 L C 0.369 177.203 176.870 -0.060 0.000 1.032 154 L CA -0.403 54.315 54.840 -0.203 0.000 0.805 154 L CB 1.456 43.203 42.059 -0.518 0.000 1.253 154 L HN 0.123 nan 8.230 nan 0.000 0.452 155 E N 1.150 121.310 120.200 -0.066 0.000 2.351 155 E HA -0.025 4.325 4.350 0.000 0.000 0.266 155 E C -0.368 176.295 176.600 0.104 0.000 1.031 155 E CA -0.007 56.400 56.400 0.012 0.000 0.911 155 E CB 0.277 29.971 29.700 -0.009 0.000 0.986 155 E HN 0.452 nan 8.360 nan 0.000 0.446 156 N N 4.625 123.387 118.700 0.104 0.000 3.103 156 N HA -0.013 4.727 4.740 0.000 0.000 0.305 156 N C -1.174 174.362 175.510 0.043 0.000 1.232 156 N CA -0.008 53.104 53.050 0.103 0.000 1.190 156 N CB 0.193 38.667 38.487 -0.023 0.000 1.461 156 N HN 0.372 nan 8.380 nan 0.000 0.538 157 D N -0.854 119.599 120.400 0.089 0.000 2.757 157 D HA 0.189 4.829 4.640 0.000 0.000 0.249 157 D C 0.895 177.202 176.300 0.013 0.000 1.168 157 D CA -0.618 53.396 54.000 0.024 0.000 0.870 157 D CB 1.345 42.158 40.800 0.021 0.000 1.411 157 D HN -0.089 nan 8.370 nan 0.000 0.525 158 T N 2.086 116.606 114.554 -0.056 0.000 2.653 158 T HA -0.228 4.122 4.350 0.000 0.000 0.268 158 T C 1.801 176.448 174.700 -0.089 0.000 1.035 158 T CA 1.951 63.980 62.100 -0.117 0.000 1.154 158 T CB -0.275 68.511 68.868 -0.136 0.000 0.862 158 T HN 0.581 nan 8.240 nan 0.000 0.441 159 A N 0.827 123.614 122.820 -0.054 0.000 1.898 159 A HA 0.001 4.321 4.320 0.000 0.000 0.216 159 A C 2.657 180.194 177.584 -0.078 0.000 1.181 159 A CA 1.674 53.667 52.037 -0.073 0.000 0.620 159 A CB -0.913 18.068 19.000 -0.031 0.000 0.819 159 A HN 0.474 nan 8.150 nan 0.000 0.442 160 V N -2.754 117.143 119.914 -0.027 0.000 2.591 160 V HA -0.076 4.044 4.120 0.000 0.000 0.249 160 V C 2.088 178.156 176.094 -0.043 0.000 1.053 160 V CA 1.953 64.230 62.300 -0.038 0.000 1.068 160 V CB -0.729 31.072 31.823 -0.037 0.000 0.689 160 V HN 0.354 nan 8.190 nan 0.000 0.462 161 F N 2.061 121.936 119.950 -0.125 0.000 2.146 161 F HA -0.044 4.484 4.527 0.001 0.000 0.298 161 F C 2.571 178.262 175.800 -0.182 0.000 1.096 161 F CA 2.369 60.295 58.000 -0.124 0.000 1.275 161 F CB -0.720 38.198 39.000 -0.136 0.000 1.008 161 F HN 0.168 nan 8.300 nan 0.000 0.480 162 T N -0.267 114.247 114.554 -0.067 0.000 2.652 162 T HA -0.284 4.066 4.350 0.000 0.000 0.267 162 T C 1.988 176.344 174.700 -0.574 0.000 1.039 162 T CA 1.872 63.743 62.100 -0.381 0.000 1.153 162 T CB -0.336 68.165 68.868 -0.611 0.000 0.863 162 T HN 0.107 nan 8.240 nan 0.000 0.428 163 R N 0.904 121.159 120.500 -0.409 0.000 2.096 163 R HA -0.067 4.273 4.340 0.000 0.000 0.235 163 R C 2.431 178.728 176.300 -0.006 0.000 1.127 163 R CA 1.328 57.316 56.100 -0.187 0.000 0.968 163 R CB -0.421 29.860 30.300 -0.031 0.000 0.861 163 R HN 0.179 nan 8.270 nan 0.000 0.440 164 Q N 0.519 120.301 119.800 -0.030 0.000 2.050 164 Q HA -0.087 4.254 4.340 0.000 0.000 0.202 164 Q C 2.206 178.252 176.000 0.076 0.000 0.980 164 Q CA 1.712 57.524 55.803 0.016 0.000 0.840 164 Q CB -0.343 28.358 28.738 -0.062 0.000 0.898 164 Q HN 0.428 nan 8.270 nan 0.000 0.424 165 L N -1.333 119.955 121.223 0.107 0.000 2.083 165 L HA -0.195 4.145 4.340 0.000 0.000 0.209 165 L C 2.203 179.271 176.870 0.330 0.000 1.083 165 L CA 0.891 55.880 54.840 0.248 0.000 0.752 165 L CB -0.509 41.770 42.059 0.367 0.000 0.899 165 L HN 0.295 nan 8.230 nan 0.000 0.433 166 W N 0.881 122.255 121.300 0.123 0.000 2.374 166 W HA -0.132 4.528 4.660 0.000 0.000 0.288 166 W C 2.495 179.001 176.519 -0.022 0.000 1.218 166 W CA 0.814 58.147 57.345 -0.019 0.000 1.245 166 W CB -0.595 28.851 29.460 -0.023 0.000 1.126 166 W HN 0.269 nan 8.180 nan 0.000 0.545 167 E N -1.241 119.101 120.200 0.237 0.000 2.274 167 E HA -0.048 4.302 4.350 0.000 0.000 0.194 167 E C 2.322 178.963 176.600 0.068 0.000 0.996 167 E CA 0.933 57.408 56.400 0.125 0.000 0.840 167 E CB -0.543 29.216 29.700 0.098 0.000 0.772 167 E HN 0.187 nan 8.360 nan 0.000 0.491 168 G N 0.098 108.943 108.800 0.075 0.000 2.776 168 G HA2 -0.050 3.910 3.960 0.000 0.000 0.209 168 G HA3 -0.050 3.910 3.960 0.000 0.000 0.209 168 G C 0.253 175.175 174.900 0.037 0.000 1.145 168 G CA 0.103 45.224 45.100 0.035 0.000 0.791 168 G HN 0.021 nan 8.290 nan 0.000 0.530 169 S N -1.993 113.732 115.700 0.042 0.000 2.582 169 S HA 0.229 4.699 4.470 0.000 0.000 0.296 169 S C 0.860 175.445 174.600 -0.025 0.000 1.118 169 S CA -0.496 57.714 58.200 0.015 0.000 0.947 169 S CB 0.908 64.131 63.200 0.037 0.000 1.131 169 S HN 0.084 nan 8.310 nan 0.000 0.453 170 T N 2.487 117.015 114.554 -0.043 0.000 2.680 170 T HA -0.234 4.116 4.350 0.000 0.000 0.268 170 T C 1.858 176.456 174.700 -0.169 0.000 1.033 170 T CA 2.159 64.207 62.100 -0.088 0.000 1.152 170 T CB -0.293 68.532 68.868 -0.070 0.000 0.859 170 T HN 0.854 nan 8.240 nan 0.000 0.452 171 E N 0.414 120.513 120.200 -0.169 0.000 2.409 171 E HA -0.094 4.256 4.350 0.000 0.000 0.198 171 E C 2.118 178.525 176.600 -0.322 0.000 1.024 171 E CA 0.903 57.151 56.400 -0.252 0.000 0.861 171 E CB -0.807 28.796 29.700 -0.161 0.000 0.788 171 E HN 0.509 nan 8.360 nan 0.000 0.521 172 C N 1.346 120.461 119.300 -0.307 0.000 2.413 172 C HA -0.124 4.336 4.460 0.000 0.000 0.276 172 C C 2.489 176.960 174.990 -0.866 0.000 1.248 172 C CA 0.463 59.122 59.018 -0.598 0.000 1.742 172 C CB -1.104 26.426 27.740 -0.350 0.000 2.017 172 C HN 0.545 nan 8.230 nan 0.000 0.481 173 L N 1.295 122.053 121.223 -0.775 0.000 2.043 173 L HA -0.121 4.220 4.340 0.000 0.000 0.212 173 L C 2.445 178.949 176.870 -0.611 0.000 1.075 173 L CA 2.145 56.342 54.840 -1.072 0.000 0.752 173 L CB -1.147 40.296 42.059 -1.027 0.000 0.891 173 L HN 0.257 nan 8.230 nan 0.000 0.432 174 V N -0.880 118.734 119.914 -0.500 0.000 2.358 174 V HA -0.213 3.907 4.120 0.000 0.000 0.246 174 V C 2.691 178.644 176.094 -0.234 0.000 1.047 174 V CA 1.407 63.482 62.300 -0.374 0.000 1.035 174 V CB -0.517 30.964 31.823 -0.570 0.000 0.658 174 V HN 0.278 nan 8.190 nan 0.000 0.452 175 V N -0.006 119.762 119.914 -0.243 0.000 2.379 175 V HA -0.068 4.053 4.120 0.000 0.000 0.245 175 V C 1.099 177.258 176.094 0.108 0.000 1.044 175 V CA 1.627 63.899 62.300 -0.047 0.000 1.036 175 V CB -0.535 31.301 31.823 0.022 0.000 0.664 175 V HN 0.724 nan 8.190 nan 0.000 0.453 176 F N -1.134 118.877 119.950 0.100 0.000 2.584 176 F HA 0.539 5.066 4.527 0.000 0.000 0.328 176 F C -1.920 174.069 175.800 0.315 0.000 1.407 176 F CA -2.689 55.421 58.000 0.184 0.000 1.145 176 F CB 0.052 39.165 39.000 0.188 0.000 1.440 176 F HN -0.053 nan 8.300 nan 0.000 0.580 177 P HA -0.139 nan 4.420 nan 0.000 0.222 177 P C 0.419 177.975 177.300 0.427 0.000 1.147 177 P CA 1.300 64.512 63.100 0.187 0.000 0.790 177 P CB 0.391 32.105 31.700 0.025 0.000 0.780 178 D N -0.425 120.204 120.400 0.383 0.000 2.349 178 D HA 0.157 4.797 4.640 0.000 0.000 0.224 178 D C 1.456 178.054 176.300 0.498 0.000 1.029 178 D CA 0.920 55.132 54.000 0.353 0.000 0.879 178 D CB -0.057 40.869 40.800 0.209 0.000 0.906 178 D HN 0.179 nan 8.370 nan 0.000 0.528 179 G N 0.491 109.632 108.800 0.568 0.000 2.741 179 G HA2 -0.217 3.743 3.960 0.000 0.000 0.222 179 G HA3 -0.217 3.743 3.960 0.000 0.000 0.222 179 G C -0.401 174.569 174.900 0.116 0.000 1.364 179 G CA -0.221 45.090 45.100 0.352 0.000 0.866 179 G HN 0.552 nan 8.290 nan 0.000 0.555 180 V N 0.256 120.052 119.914 -0.198 0.000 2.487 180 V HA 0.867 4.987 4.120 0.000 0.000 0.298 180 V C 0.728 176.452 176.094 -0.618 0.000 1.028 180 V CA 0.693 62.761 62.300 -0.387 0.000 0.860 180 V CB 1.369 32.953 31.823 -0.400 0.000 0.991 180 V HN 2.303 nan 8.190 nan 0.000 0.427 181 G N 6.712 115.056 108.800 -0.761 0.000 2.395 181 G HA2 0.594 4.555 3.960 0.000 0.000 0.283 181 G HA3 0.594 4.555 3.960 0.000 0.000 0.283 181 G C -0.555 174.125 174.900 -0.367 0.000 1.178 181 G CA -0.638 44.068 45.100 -0.657 0.000 0.837 181 G HN 0.780 nan 8.290 nan 0.000 0.518 182 I N 2.118 122.511 120.570 -0.295 0.000 2.378 182 I HA 0.375 4.545 4.170 0.000 0.000 0.291 182 I C 0.168 176.181 176.117 -0.174 0.000 0.992 182 I CA -0.738 60.401 61.300 -0.268 0.000 1.154 182 I CB 1.248 39.076 38.000 -0.286 0.000 1.315 182 I HN 0.220 nan 8.210 nan 0.000 0.448 183 L N 6.600 127.728 121.223 -0.157 0.000 2.416 183 L HA 0.480 4.820 4.340 0.000 0.000 0.262 183 L C -1.958 174.811 176.870 -0.169 0.000 1.093 183 L CA -1.636 53.108 54.840 -0.161 0.000 0.801 183 L CB 1.184 43.115 42.059 -0.213 0.000 1.191 183 L HN 0.363 nan 8.230 nan 0.000 0.459 184 P HA -0.060 nan 4.420 nan 0.000 0.274 184 P C -0.939 176.305 177.300 -0.094 0.000 1.237 184 P CA -0.484 62.568 63.100 -0.080 0.000 0.793 184 P CB 0.381 32.057 31.700 -0.040 0.000 0.977 185 W N 3.216 124.403 121.300 -0.188 0.000 2.257 185 W HA 0.166 4.826 4.660 0.000 0.000 0.337 185 W C -0.566 175.847 176.519 -0.176 0.000 1.321 185 W CA 0.592 57.839 57.345 -0.164 0.000 1.267 185 W CB 0.088 29.570 29.460 0.035 0.000 1.187 185 W HN 0.227 nan 8.180 nan 0.000 0.565 186 M N 5.259 124.193 119.600 -1.111 0.000 2.593 186 M HA 0.256 4.737 4.480 0.000 0.000 0.290 186 M C -0.776 174.548 176.300 -1.627 0.000 1.244 186 M CA -1.361 53.327 55.300 -1.021 0.000 0.857 186 M CB 1.643 33.816 32.600 -0.711 0.000 1.738 186 M HN -0.047 nan 8.290 nan 0.000 0.461 187 V N 3.872 123.229 119.914 -0.928 0.000 2.529 187 V HA 0.135 4.256 4.120 0.000 0.000 0.292 187 V C -1.847 173.920 176.094 -0.545 0.000 1.028 187 V CA -0.693 61.232 62.300 -0.625 0.000 1.074 187 V CB -0.027 31.697 31.823 -0.165 0.000 0.958 187 V HN 0.601 nan 8.190 nan 0.000 0.481 188 P HA 0.268 nan 4.420 nan 0.000 0.274 188 P C 0.668 177.912 177.300 -0.093 0.000 1.246 188 P CA 0.572 63.519 63.100 -0.255 0.000 0.795 188 P CB 0.940 32.707 31.700 0.112 0.000 1.006 189 G N -0.504 108.287 108.800 -0.016 0.000 2.143 189 G HA2 -0.176 3.784 3.960 0.000 0.000 0.248 189 G HA3 -0.176 3.784 3.960 0.000 0.000 0.248 189 G C 0.244 175.130 174.900 -0.024 0.000 0.991 189 G CA 0.522 45.642 45.100 0.033 0.000 0.689 189 G HN 0.942 nan 8.290 nan 0.000 0.522 190 T N -3.630 110.870 114.554 -0.090 0.000 2.949 190 T HA 0.639 4.989 4.350 0.000 0.000 0.287 190 T C 0.703 175.349 174.700 -0.090 0.000 1.034 190 T CA 0.283 62.329 62.100 -0.091 0.000 1.018 190 T CB 1.886 70.675 68.868 -0.133 0.000 1.135 190 T HN -0.119 nan 8.240 nan 0.000 0.532 191 D N 0.070 120.428 120.400 -0.070 0.000 2.178 191 D HA 0.004 4.645 4.640 0.000 0.000 0.202 191 D C 1.732 177.976 176.300 -0.092 0.000 0.974 191 D CA 0.916 54.880 54.000 -0.060 0.000 0.841 191 D CB 0.068 40.846 40.800 -0.038 0.000 0.953 191 D HN 0.661 nan 8.370 nan 0.000 0.478 192 E N 0.499 120.628 120.200 -0.119 0.000 2.047 192 E HA -0.087 4.263 4.350 0.000 0.000 0.191 192 E C 2.005 178.480 176.600 -0.209 0.000 0.987 192 E CA 0.393 56.708 56.400 -0.142 0.000 0.799 192 E CB -0.210 29.408 29.700 -0.138 0.000 0.752 192 E HN 0.302 nan 8.360 nan 0.000 0.449 193 I N 0.378 120.769 120.570 -0.297 0.000 2.493 193 I HA -0.141 4.029 4.170 0.000 0.000 0.254 193 I C 1.941 177.870 176.117 -0.313 0.000 1.160 193 I CA 1.160 62.186 61.300 -0.457 0.000 1.445 193 I CB -0.196 37.347 38.000 -0.762 0.000 1.086 193 I HN 0.192 nan 8.210 nan 0.000 0.433 194 G N -0.184 108.501 108.800 -0.191 0.000 2.433 194 G HA2 -0.317 3.643 3.960 0.000 0.000 0.216 194 G HA3 -0.317 3.643 3.960 0.000 0.000 0.216 194 G C 1.466 176.301 174.900 -0.107 0.000 1.186 194 G CA 0.650 45.681 45.100 -0.114 0.000 0.779 194 G HN 0.344 nan 8.290 nan 0.000 0.543 195 Q N 0.173 119.915 119.800 -0.096 0.000 2.061 195 Q HA 0.028 4.368 4.340 0.000 0.000 0.204 195 Q C 2.857 178.802 176.000 -0.091 0.000 0.984 195 Q CA 1.944 57.702 55.803 -0.075 0.000 0.846 195 Q CB -0.406 28.291 28.738 -0.068 0.000 0.902 195 Q HN 0.443 nan 8.270 nan 0.000 0.421 196 A N -0.843 121.899 122.820 -0.130 0.000 1.933 196 A HA -0.174 4.146 4.320 0.000 0.000 0.218 196 A C 2.211 179.728 177.584 -0.112 0.000 1.175 196 A CA 1.872 53.831 52.037 -0.130 0.000 0.628 196 A CB -0.813 18.075 19.000 -0.186 0.000 0.814 196 A HN 0.415 nan 8.150 nan 0.000 0.444 197 T N 0.167 114.642 114.554 -0.132 0.000 2.777 197 T HA 0.036 4.386 4.350 0.000 0.000 0.266 197 T C 2.250 176.881 174.700 -0.116 0.000 1.040 197 T CA 1.421 63.445 62.100 -0.127 0.000 1.141 197 T CB -0.416 68.311 68.868 -0.236 0.000 0.868 197 T HN 0.578 nan 8.240 nan 0.000 0.444 198 A N 1.215 123.975 122.820 -0.100 0.000 1.933 198 A HA -0.154 4.166 4.320 0.000 0.000 0.218 198 A C 2.323 179.887 177.584 -0.034 0.000 1.175 198 A CA 1.324 53.327 52.037 -0.056 0.000 0.628 198 A CB -0.587 18.396 19.000 -0.028 0.000 0.814 198 A HN 0.397 nan 8.150 nan 0.000 0.444 199 Q N -0.722 119.055 119.800 -0.038 0.000 2.079 199 Q HA -0.167 4.173 4.340 0.000 0.000 0.200 199 Q C 1.877 177.871 176.000 -0.011 0.000 0.974 199 Q CA 1.433 57.220 55.803 -0.026 0.000 0.840 199 Q CB -0.163 28.554 28.738 -0.034 0.000 0.898 199 Q HN 0.652 nan 8.270 nan 0.000 0.430 200 E N -0.040 120.159 120.200 -0.001 0.000 2.153 200 E HA -0.124 4.226 4.350 0.000 0.000 0.194 200 E C 1.806 178.459 176.600 0.089 0.000 0.988 200 E CA 0.603 57.047 56.400 0.074 0.000 0.811 200 E CB -0.039 29.692 29.700 0.052 0.000 0.746 200 E HN 0.335 nan 8.360 nan 0.000 0.466 201 M N 0.579 120.190 119.600 0.018 0.000 2.539 201 M HA -0.113 4.368 4.480 0.000 0.000 0.261 201 M C 1.663 177.958 176.300 -0.008 0.000 1.069 201 M CA 1.129 56.434 55.300 0.008 0.000 1.081 201 M CB -0.558 32.031 32.600 -0.018 0.000 1.412 201 M HN 0.112 nan 8.290 nan 0.000 0.482 202 Q N -0.502 119.282 119.800 -0.028 0.000 2.311 202 Q HA -0.088 4.252 4.340 0.000 0.000 0.203 202 Q C 1.356 177.298 176.000 -0.097 0.000 0.954 202 Q CA 0.899 56.677 55.803 -0.042 0.000 0.885 202 Q CB 0.198 28.914 28.738 -0.037 0.000 0.963 202 Q HN 0.464 nan 8.270 nan 0.000 0.471 203 K N -1.018 119.265 120.400 -0.195 0.000 2.412 203 K HA 0.170 4.490 4.320 0.000 0.000 0.202 203 K C -0.472 175.772 176.600 -0.593 0.000 1.102 203 K CA 0.143 56.173 56.287 -0.427 0.000 1.027 203 K CB 0.865 32.996 32.500 -0.615 0.000 0.931 203 K HN 0.141 nan 8.250 nan 0.000 0.557 204 H N -1.781 117.297 119.070 0.013 0.000 2.928 204 H HA 0.146 4.703 4.556 0.000 0.000 0.371 204 H C 0.258 175.591 175.328 0.008 0.000 1.186 204 H CA -0.693 55.367 56.048 0.019 0.000 1.134 204 H CB 1.968 31.723 29.762 -0.012 0.000 1.824 204 H HN -0.072 nan 8.280 nan 0.000 0.554 205 S N 0.715 116.508 115.700 0.156 0.000 2.524 205 S HA 0.196 4.666 4.470 0.000 0.000 0.215 205 S C -0.031 174.578 174.600 0.014 0.000 0.986 205 S CA -0.023 58.224 58.200 0.078 0.000 0.911 205 S CB 0.372 63.629 63.200 0.094 0.000 0.805 205 S HN 0.185 nan 8.310 nan 0.000 0.501 206 L N 2.191 123.400 121.223 -0.023 0.000 2.362 206 L HA 0.698 5.038 4.340 0.000 0.000 0.275 206 L C -1.022 175.750 176.870 -0.164 0.000 0.998 206 L CA -0.981 53.771 54.840 -0.147 0.000 0.820 206 L CB 1.903 43.778 42.059 -0.307 0.000 1.270 206 L HN 0.088 nan 8.230 nan 0.000 0.415 207 V N 4.978 124.789 119.914 -0.172 0.000 2.623 207 V HA 0.503 4.623 4.120 0.000 0.000 0.304 207 V C -0.229 175.733 176.094 -0.220 0.000 1.054 207 V CA -0.665 61.525 62.300 -0.184 0.000 0.882 207 V CB 2.270 34.015 31.823 -0.131 0.000 1.002 207 V HN 0.514 nan 8.190 nan 0.000 0.424 208 L N 3.366 124.439 121.223 -0.249 0.000 2.334 208 L HA 0.550 4.890 4.340 0.000 0.000 0.275 208 L C -1.224 175.639 176.870 -0.011 0.000 1.036 208 L CA -0.385 54.305 54.840 -0.251 0.000 0.807 208 L CB 1.801 43.568 42.059 -0.488 0.000 1.231 208 L HN 0.589 nan 8.230 nan 0.000 0.438 209 W N 3.266 124.405 121.300 -0.268 0.000 2.338 209 W HA 0.392 5.052 4.660 0.000 0.000 0.315 209 W C -2.215 174.149 176.519 -0.258 0.000 1.005 209 W CA -3.112 54.061 57.345 -0.287 0.000 1.380 209 W CB 0.521 29.790 29.460 -0.320 0.000 1.235 209 W HN 0.148 nan 8.180 nan 0.000 0.409 210 P HA -0.086 nan 4.420 nan 0.000 0.264 210 P C 0.038 177.074 177.300 -0.440 0.000 1.179 210 P CA 0.776 63.501 63.100 -0.626 0.000 0.763 210 P CB 0.100 31.156 31.700 -1.074 0.000 0.806 211 F N -1.630 118.300 119.950 -0.033 0.000 3.069 211 F HA -0.312 4.216 4.527 0.000 0.000 0.285 211 F C 1.065 177.018 175.800 0.256 0.000 0.827 211 F CA 0.983 59.007 58.000 0.041 0.000 1.108 211 F CB -2.241 36.761 39.000 0.004 0.000 1.252 211 F HN 0.613 nan 8.300 nan 0.000 0.483 212 H N -1.609 117.573 119.070 0.187 0.000 1.997 212 H HA 0.566 5.122 4.556 0.000 0.000 0.148 212 H C 1.265 176.595 175.328 0.004 0.000 1.058 212 H CA 0.383 56.506 56.048 0.125 0.000 1.092 212 H CB 1.258 31.184 29.762 0.272 0.000 0.873 212 H HN 0.217 nan 8.280 nan 0.000 0.301 213 G N 0.728 109.702 108.800 0.290 0.000 2.393 213 G HA2 0.354 4.315 3.960 0.000 0.000 0.264 213 G HA3 0.354 4.315 3.960 0.000 0.000 0.264 213 G C -1.943 172.921 174.900 -0.060 0.000 1.221 213 G CA 0.111 45.283 45.100 0.119 0.000 0.912 213 G HN 0.395 nan 8.290 nan 0.000 0.483 214 V N -0.692 119.125 119.914 -0.162 0.000 3.040 214 V HA 0.910 5.030 4.120 0.000 0.000 0.312 214 V C -1.729 174.197 176.094 -0.279 0.000 1.115 214 V CA -0.981 61.169 62.300 -0.250 0.000 0.998 214 V CB 2.022 33.651 31.823 -0.323 0.000 1.042 214 V HN 0.705 nan 8.190 nan 0.000 0.433 215 F N 2.319 122.012 119.950 -0.429 0.000 2.547 215 F HA 0.873 5.400 4.527 0.000 0.000 0.316 215 F C 0.530 176.157 175.800 -0.288 0.000 1.121 215 F CA -0.053 57.708 58.000 -0.398 0.000 0.911 215 F CB 2.428 41.100 39.000 -0.546 0.000 1.179 215 F HN 0.703 nan 8.300 nan 0.000 0.443 216 G N 0.801 109.535 108.800 -0.111 0.000 2.612 216 G HA2 0.556 4.516 3.960 0.000 0.000 0.298 216 G HA3 0.556 4.516 3.960 0.000 0.000 0.298 216 G C -1.753 173.131 174.900 -0.027 0.000 1.336 216 G CA -0.789 44.267 45.100 -0.075 0.000 0.953 216 G HN 0.595 nan 8.290 nan 0.000 0.482 217 S N -1.087 114.612 115.700 -0.001 0.000 2.542 217 S HA 0.928 5.399 4.470 0.000 0.000 0.293 217 S C 0.046 174.680 174.600 0.056 0.000 1.089 217 S CA 0.173 58.383 58.200 0.017 0.000 0.961 217 S CB 1.666 64.870 63.200 0.005 0.000 1.062 217 S HN 1.768 nan 8.310 nan 0.000 0.483 218 G N 2.390 111.239 108.800 0.082 0.000 2.506 218 G HA2 0.500 4.460 3.960 0.000 0.000 0.292 218 G HA3 0.500 4.460 3.960 0.000 0.000 0.292 218 G C -2.871 172.097 174.900 0.114 0.000 1.425 218 G CA -0.861 44.298 45.100 0.099 0.000 0.788 218 G HN 0.406 nan 8.290 nan 0.000 0.490 219 P HA 0.069 nan 4.420 nan 0.000 0.217 219 P C 0.998 178.368 177.300 0.117 0.000 1.151 219 P CA 1.657 64.817 63.100 0.100 0.000 0.828 219 P CB 0.144 31.889 31.700 0.075 0.000 0.788 220 T N -4.903 109.726 114.554 0.124 0.000 2.865 220 T HA 0.367 4.717 4.350 0.000 0.000 0.294 220 T C 0.798 175.602 174.700 0.173 0.000 1.119 220 T CA -0.838 61.349 62.100 0.144 0.000 1.007 220 T CB 0.771 69.700 68.868 0.102 0.000 1.225 220 T HN -0.309 nan 8.240 nan 0.000 0.515 221 L N 1.024 122.367 121.223 0.200 0.000 2.013 221 L HA -0.036 4.305 4.340 0.000 0.000 0.212 221 L C 2.220 179.208 176.870 0.197 0.000 1.073 221 L CA 1.931 56.893 54.840 0.203 0.000 0.753 221 L CB -1.414 40.764 42.059 0.198 0.000 0.890 221 L HN 0.773 nan 8.230 nan 0.000 0.432 222 D N -0.645 119.844 120.400 0.148 0.000 2.097 222 D HA -0.163 4.477 4.640 0.000 0.000 0.195 222 D C 2.115 178.530 176.300 0.191 0.000 0.989 222 D CA 1.081 55.164 54.000 0.137 0.000 0.827 222 D CB 0.059 40.906 40.800 0.079 0.000 0.966 222 D HN 0.435 nan 8.370 nan 0.000 0.456 223 E N 0.082 120.377 120.200 0.159 0.000 2.152 223 E HA -0.078 4.272 4.350 0.000 0.000 0.192 223 E C 2.051 178.755 176.600 0.173 0.000 0.983 223 E CA 0.868 57.360 56.400 0.154 0.000 0.818 223 E CB -0.353 29.419 29.700 0.120 0.000 0.758 223 E HN 0.276 nan 8.360 nan 0.000 0.467 224 T N 1.367 116.030 114.554 0.181 0.000 2.777 224 T HA -0.107 4.243 4.350 0.000 0.000 0.266 224 T C 1.609 176.427 174.700 0.196 0.000 1.040 224 T CA 0.835 63.030 62.100 0.159 0.000 1.141 224 T CB -0.449 68.512 68.868 0.155 0.000 0.868 224 T HN 0.148 nan 8.240 nan 0.000 0.444 225 F N 2.057 122.079 119.950 0.120 0.000 2.126 225 F HA -0.017 4.511 4.527 0.001 0.000 0.299 225 F C 2.445 178.346 175.800 0.170 0.000 1.096 225 F CA 1.385 59.482 58.000 0.163 0.000 1.255 225 F CB -0.615 38.482 39.000 0.161 0.000 0.997 225 F HN 0.198 nan 8.300 nan 0.000 0.479 226 G N 0.384 109.447 108.800 0.438 0.000 2.450 226 G HA2 -0.295 3.665 3.960 0.000 0.000 0.220 226 G HA3 -0.295 3.665 3.960 0.000 0.000 0.220 226 G C 1.517 176.526 174.900 0.182 0.000 1.130 226 G CA 1.014 46.299 45.100 0.308 0.000 0.760 226 G HN 0.443 nan 8.290 nan 0.000 0.557 227 L N 0.513 121.820 121.223 0.140 0.000 2.027 227 L HA 0.151 4.491 4.340 0.000 0.000 0.206 227 L C 2.617 179.490 176.870 0.006 0.000 1.074 227 L CA 1.359 56.265 54.840 0.110 0.000 0.745 227 L CB -0.385 41.728 42.059 0.090 0.000 0.898 227 L HN 0.237 nan 8.230 nan 0.000 0.433 228 I N -0.266 120.247 120.570 -0.095 0.000 2.252 228 I HA -0.244 3.926 4.170 0.000 0.000 0.245 228 I C 2.151 178.120 176.117 -0.246 0.000 1.102 228 I CA 1.475 62.615 61.300 -0.266 0.000 1.385 228 I CB -0.473 37.287 38.000 -0.401 0.000 1.064 228 I HN 0.339 nan 8.210 nan 0.000 0.414 229 D N 0.573 120.913 120.400 -0.100 0.000 2.149 229 D HA -0.162 4.478 4.640 0.000 0.000 0.198 229 D C 2.102 178.472 176.300 0.118 0.000 0.990 229 D CA 1.529 55.598 54.000 0.115 0.000 0.839 229 D CB 0.050 40.998 40.800 0.248 0.000 0.948 229 D HN 0.186 nan 8.370 nan 0.000 0.460 230 T N -0.313 114.320 114.554 0.131 0.000 2.708 230 T HA -0.093 4.257 4.350 0.000 0.000 0.266 230 T C 1.957 176.789 174.700 0.219 0.000 1.037 230 T CA 1.669 63.885 62.100 0.193 0.000 1.146 230 T CB -0.537 68.487 68.868 0.261 0.000 0.865 230 T HN 0.236 nan 8.240 nan 0.000 0.435 231 A N 1.441 124.352 122.820 0.152 0.000 1.908 231 A HA -0.141 4.180 4.320 0.000 0.000 0.218 231 A C 2.191 179.774 177.584 -0.001 0.000 1.181 231 A CA 2.043 54.097 52.037 0.029 0.000 0.627 231 A CB -0.586 18.210 19.000 -0.341 0.000 0.818 231 A HN 0.491 nan 8.150 nan 0.000 0.445 232 E N 0.009 120.159 120.200 -0.083 0.000 2.208 232 E HA -0.154 4.197 4.350 0.000 0.000 0.193 232 E C 1.867 178.503 176.600 0.060 0.000 0.988 232 E CA 1.524 57.878 56.400 -0.075 0.000 0.828 232 E CB -0.110 29.438 29.700 -0.254 0.000 0.763 232 E HN 0.453 nan 8.360 nan 0.000 0.478 233 K N -0.091 120.372 120.400 0.106 0.000 2.062 233 K HA 0.020 4.340 4.320 0.000 0.000 0.205 233 K C 2.162 178.816 176.600 0.090 0.000 1.051 233 K CA 1.551 57.906 56.287 0.113 0.000 0.941 233 K CB -0.850 31.722 32.500 0.120 0.000 0.719 233 K HN 0.079 nan 8.250 nan 0.000 0.440 234 S N -0.387 115.379 115.700 0.110 0.000 2.356 234 S HA -0.083 4.387 4.470 0.000 0.000 0.223 234 S C 1.960 176.604 174.600 0.073 0.000 1.032 234 S CA 1.350 59.614 58.200 0.107 0.000 1.005 234 S CB -0.597 62.716 63.200 0.189 0.000 0.867 234 S HN 0.463 nan 8.310 nan 0.000 0.449 235 A N 0.947 123.816 122.820 0.083 0.000 1.908 235 A HA -0.187 4.133 4.320 0.000 0.000 0.218 235 A C 2.161 179.776 177.584 0.051 0.000 1.181 235 A CA 1.940 54.023 52.037 0.076 0.000 0.627 235 A CB -1.027 18.024 19.000 0.086 0.000 0.818 235 A HN 0.740 nan 8.150 nan 0.000 0.445 236 Q N -0.253 119.581 119.800 0.056 0.000 2.096 236 Q HA -0.153 4.188 4.340 0.000 0.000 0.204 236 Q C 1.949 177.957 176.000 0.013 0.000 0.982 236 Q CA 2.095 57.928 55.803 0.049 0.000 0.850 236 Q CB -0.237 28.544 28.738 0.072 0.000 0.901 236 Q HN 0.424 nan 8.270 nan 0.000 0.422 237 V N 1.035 120.949 119.914 0.000 0.000 2.307 237 V HA -0.284 3.836 4.120 0.000 0.000 0.245 237 V C 2.371 178.394 176.094 -0.117 0.000 1.045 237 V CA 1.614 63.891 62.300 -0.039 0.000 1.024 237 V CB -0.564 31.243 31.823 -0.026 0.000 0.651 237 V HN 0.398 nan 8.190 nan 0.000 0.449 238 L N -0.360 120.773 121.223 -0.151 0.000 2.012 238 L HA -0.185 4.155 4.340 0.000 0.000 0.210 238 L C 2.496 179.152 176.870 -0.357 0.000 1.073 238 L CA 1.296 55.905 54.840 -0.385 0.000 0.748 238 L CB -0.835 41.065 42.059 -0.265 0.000 0.891 238 L HN 0.196 nan 8.230 nan 0.000 0.431 239 V N -0.096 119.774 119.914 -0.074 0.000 2.407 239 V HA -0.292 3.828 4.120 0.000 0.000 0.248 239 V C 2.484 178.577 176.094 -0.001 0.000 1.055 239 V CA 1.796 64.120 62.300 0.040 0.000 1.049 239 V CB -0.523 31.345 31.823 0.075 0.000 0.662 239 V HN 0.425 nan 8.190 nan 0.000 0.455 240 K N -0.455 119.920 120.400 -0.041 0.000 2.057 240 K HA -0.093 4.227 4.320 0.000 0.000 0.206 240 K C 2.056 178.623 176.600 -0.056 0.000 1.050 240 K CA 1.213 57.482 56.287 -0.030 0.000 0.935 240 K CB -0.361 32.123 32.500 -0.026 0.000 0.715 240 K HN 0.305 nan 8.250 nan 0.000 0.439 241 V N 0.789 120.612 119.914 -0.151 0.000 2.287 241 V HA -0.277 3.844 4.120 0.000 0.000 0.248 241 V C 1.910 177.947 176.094 -0.095 0.000 1.053 241 V CA 1.725 63.921 62.300 -0.174 0.000 1.027 241 V CB -0.633 31.011 31.823 -0.299 0.000 0.646 241 V HN 0.309 nan 8.190 nan 0.000 0.447 242 Y N 0.232 120.532 120.300 0.000 0.000 2.242 242 Y HA -0.185 4.366 4.550 0.000 0.000 0.291 242 Y C 2.770 178.670 175.900 0.000 0.000 1.137 242 Y CA 0.990 59.088 58.100 -0.003 0.000 1.181 242 Y CB -0.321 38.135 38.460 -0.008 0.000 0.989 242 Y HN 0.194 nan 8.280 nan 0.000 0.527 243 S N -0.079 115.702 115.700 0.135 0.000 2.474 243 S HA -0.121 4.349 4.470 0.000 0.000 0.235 243 S C 1.536 176.168 174.600 0.053 0.000 0.997 243 S CA 1.001 59.247 58.200 0.078 0.000 0.949 243 S CB -0.216 63.014 63.200 0.051 0.000 0.766 243 S HN 0.445 nan 8.310 nan 0.000 0.517 244 M N 0.188 119.815 119.600 0.044 0.000 2.431 244 M HA 0.212 4.692 4.480 0.000 0.000 0.237 244 M C 1.422 177.745 176.300 0.039 0.000 1.130 244 M CA 0.308 55.626 55.300 0.029 0.000 1.002 244 M CB 0.589 33.195 32.600 0.011 0.000 1.524 244 M HN 0.482 nan 8.290 nan 0.000 0.482 245 G N 0.133 108.971 108.800 0.064 0.000 2.211 245 G HA2 -0.029 3.931 3.960 0.000 0.000 0.201 245 G HA3 -0.029 3.931 3.960 0.000 0.000 0.201 245 G C 0.366 175.319 174.900 0.090 0.000 0.997 245 G CA -0.353 44.784 45.100 0.062 0.000 0.652 245 G HN 0.874 nan 8.290 nan 0.000 0.500 246 G N -0.786 108.090 108.800 0.126 0.000 2.555 246 G HA2 0.283 4.243 3.960 0.000 0.000 0.686 246 G HA3 0.283 4.243 3.960 0.000 0.000 0.686 246 G C -0.141 174.812 174.900 0.088 0.000 1.275 246 G CA -0.121 45.087 45.100 0.179 0.000 0.871 246 G HN 0.993 nan 8.290 nan 0.000 0.603 247 M N 0.995 120.653 119.600 0.096 0.000 2.246 247 M HA 0.231 4.712 4.480 0.000 0.000 0.350 247 M C 1.603 177.925 176.300 0.038 0.000 1.406 247 M CA 0.458 55.783 55.300 0.042 0.000 1.089 247 M CB 0.998 33.627 32.600 0.048 0.000 1.782 247 M HN 0.712 nan 8.290 nan 0.000 0.457 248 K N 2.832 123.246 120.400 0.022 0.000 2.354 248 K HA 0.083 4.403 4.320 0.000 0.000 0.194 248 K C 0.022 176.633 176.600 0.018 0.000 1.045 248 K CA 0.463 56.762 56.287 0.021 0.000 1.026 248 K CB 0.711 33.221 32.500 0.017 0.000 0.866 248 K HN 0.730 nan 8.250 nan 0.000 0.530 249 Q N -0.145 119.664 119.800 0.015 0.000 2.534 249 Q HA 0.370 4.710 4.340 0.000 0.000 0.290 249 Q C -1.250 174.758 176.000 0.015 0.000 0.991 249 Q CA -0.757 55.056 55.803 0.015 0.000 0.783 249 Q CB 1.873 30.618 28.738 0.012 0.000 1.470 249 Q HN 0.012 nan 8.270 nan 0.000 0.406 250 T N -0.699 113.866 114.554 0.019 0.000 2.677 250 T HA 0.492 4.842 4.350 0.000 0.000 0.305 250 T C -1.117 173.599 174.700 0.026 0.000 1.569 250 T CA -0.712 61.401 62.100 0.021 0.000 0.984 250 T CB 0.984 69.870 68.868 0.030 0.000 1.629 250 T HN 0.553 nan 8.240 nan 0.000 0.494 251 I N 3.580 124.168 120.570 0.031 0.000 2.587 251 I HA 0.235 4.405 4.170 0.000 0.000 0.284 251 I C 1.221 177.365 176.117 0.045 0.000 1.134 251 I CA -0.131 61.188 61.300 0.032 0.000 1.410 251 I CB 0.842 38.861 38.000 0.031 0.000 1.392 251 I HN 0.659 nan 8.210 nan 0.000 0.545 252 S N 6.634 122.355 115.700 0.036 0.000 2.669 252 S HA 0.290 4.760 4.470 0.000 0.000 0.270 252 S C 1.194 175.824 174.600 0.049 0.000 1.225 252 S CA -0.682 57.544 58.200 0.042 0.000 0.991 252 S CB 1.679 64.897 63.200 0.030 0.000 0.987 252 S HN 0.719 nan 8.310 nan 0.000 0.552 253 R N 0.539 121.073 120.500 0.057 0.000 2.096 253 R HA -0.182 4.158 4.340 0.000 0.000 0.240 253 R C 2.223 178.546 176.300 0.039 0.000 1.139 253 R CA 2.108 58.246 56.100 0.063 0.000 0.952 253 R CB -0.669 29.670 30.300 0.064 0.000 0.854 253 R HN 0.958 nan 8.270 nan 0.000 0.436 254 E N 0.299 120.516 120.200 0.029 0.000 2.058 254 E HA -0.225 4.125 4.350 0.000 0.000 0.194 254 E C 1.702 178.307 176.600 0.009 0.000 0.997 254 E CA 1.693 58.104 56.400 0.018 0.000 0.801 254 E CB 0.055 29.765 29.700 0.016 0.000 0.746 254 E HN 0.465 nan 8.360 nan 0.000 0.450 255 E N 0.318 120.524 120.200 0.009 0.000 2.077 255 E HA -0.184 4.166 4.350 0.000 0.000 0.193 255 E C 2.303 178.891 176.600 -0.020 0.000 0.989 255 E CA 1.010 57.410 56.400 0.000 0.000 0.800 255 E CB -0.081 29.622 29.700 0.005 0.000 0.746 255 E HN 0.312 nan 8.360 nan 0.000 0.452 256 L N 0.579 121.787 121.223 -0.025 0.000 2.042 256 L HA -0.215 4.125 4.340 0.000 0.000 0.210 256 L C 2.411 179.222 176.870 -0.098 0.000 1.076 256 L CA 0.994 55.783 54.840 -0.086 0.000 0.749 256 L CB -0.343 41.686 42.059 -0.051 0.000 0.893 256 L HN 0.166 nan 8.230 nan 0.000 0.432 257 I N -0.311 120.234 120.570 -0.042 0.000 2.202 257 I HA -0.264 3.906 4.170 0.000 0.000 0.242 257 I C 2.772 178.873 176.117 -0.026 0.000 1.091 257 I CA 1.193 62.473 61.300 -0.032 0.000 1.368 257 I CB -0.429 37.569 38.000 -0.004 0.000 1.058 257 I HN 0.177 nan 8.210 nan 0.000 0.410 258 A N 0.454 123.265 122.820 -0.015 0.000 1.933 258 A HA -0.218 4.103 4.320 0.000 0.000 0.218 258 A C 2.249 179.839 177.584 0.010 0.000 1.175 258 A CA 1.546 53.580 52.037 -0.005 0.000 0.628 258 A CB -0.792 18.209 19.000 0.000 0.000 0.814 258 A HN 0.382 nan 8.150 nan 0.000 0.444 259 L N 0.013 121.241 121.223 0.008 0.000 2.017 259 L HA -0.032 4.308 4.340 0.000 0.000 0.208 259 L C 2.449 179.368 176.870 0.081 0.000 1.073 259 L CA 2.338 57.210 54.840 0.054 0.000 0.745 259 L CB -1.020 41.007 42.059 -0.053 0.000 0.894 259 L HN 0.306 nan 8.230 nan 0.000 0.432 260 G N -1.075 107.704 108.800 -0.035 0.000 2.418 260 G HA2 -0.250 3.710 3.960 0.000 0.000 0.217 260 G HA3 -0.250 3.710 3.960 0.000 0.000 0.217 260 G C 1.725 176.635 174.900 0.016 0.000 1.158 260 G CA 0.744 45.819 45.100 -0.041 0.000 0.771 260 G HN 0.350 nan 8.290 nan 0.000 0.545 261 K N -0.038 120.363 120.400 0.001 0.000 2.002 261 K HA -0.091 4.230 4.320 0.000 0.000 0.209 261 K C 2.612 179.192 176.600 -0.032 0.000 1.048 261 K CA 1.277 57.557 56.287 -0.012 0.000 0.930 261 K CB -0.116 32.373 32.500 -0.019 0.000 0.714 261 K HN 0.160 nan 8.250 nan 0.000 0.438 262 R N 0.412 120.889 120.500 -0.039 0.000 2.120 262 R HA -0.095 4.245 4.340 0.000 0.000 0.234 262 R C 1.222 177.309 176.300 -0.355 0.000 1.123 262 R CA 1.468 57.447 56.100 -0.202 0.000 0.975 262 R CB -0.229 29.926 30.300 -0.242 0.000 0.866 262 R HN 0.072 nan 8.270 nan 0.000 0.446 263 F N -0.112 119.802 119.950 -0.060 0.000 2.641 263 F HA 0.379 4.906 4.527 0.000 0.000 0.302 263 F C 1.189 176.960 175.800 -0.047 0.000 1.098 263 F CA 0.217 58.184 58.000 -0.055 0.000 1.318 263 F CB 0.550 39.508 39.000 -0.070 0.000 1.035 263 F HN 0.226 nan 8.300 nan 0.000 0.551 264 G N 1.660 110.489 108.800 0.048 0.000 2.338 264 G HA2 -0.200 3.760 3.960 0.000 0.000 0.296 264 G HA3 -0.200 3.760 3.960 0.000 0.000 0.296 264 G C -0.469 174.455 174.900 0.039 0.000 1.040 264 G CA 0.264 45.379 45.100 0.024 0.000 1.004 264 G HN 0.253 nan 8.290 nan 0.000 0.509 265 V N -0.095 119.840 119.914 0.035 0.000 2.876 265 V HA 0.859 4.980 4.120 0.000 0.000 0.312 265 V C 0.370 176.462 176.094 -0.003 0.000 1.085 265 V CA 0.064 62.374 62.300 0.017 0.000 0.945 265 V CB 2.458 34.286 31.823 0.009 0.000 1.017 265 V HN 0.899 nan 8.190 nan 0.000 0.428 266 T N 5.443 120.004 114.554 0.012 0.000 2.821 266 T HA 0.581 4.931 4.350 0.000 0.000 0.307 266 T C -2.626 172.099 174.700 0.042 0.000 1.034 266 T CA -1.732 60.379 62.100 0.019 0.000 0.953 266 T CB 1.276 70.162 68.868 0.030 0.000 0.968 266 T HN 0.440 nan 8.240 nan 0.000 0.462 267 P HA 0.186 nan 4.420 nan 0.000 0.268 267 P C -0.036 177.432 177.300 0.279 0.000 1.205 267 P CA -0.785 62.354 63.100 0.064 0.000 0.771 267 P CB 0.332 31.937 31.700 -0.159 0.000 0.858 268 L N 2.819 124.340 121.223 0.496 0.000 2.700 268 L HA -0.000 4.340 4.340 0.000 0.000 0.276 268 L C 1.490 178.538 176.870 0.297 0.000 1.200 268 L CA 0.507 55.562 54.840 0.358 0.000 0.951 268 L CB -0.524 41.735 42.059 0.333 0.000 1.226 268 L HN 0.569 nan 8.230 nan 0.000 0.489 269 A N 3.366 126.295 122.820 0.181 0.000 1.892 269 A HA -0.227 4.093 4.320 0.000 0.000 0.218 269 A C 2.184 179.842 177.584 0.123 0.000 1.188 269 A CA 2.130 54.252 52.037 0.141 0.000 0.631 269 A CB -0.966 18.091 19.000 0.094 0.000 0.822 269 A HN 0.985 nan 8.150 nan 0.000 0.447 270 S N 0.379 116.136 115.700 0.094 0.000 2.370 270 S HA -0.057 4.413 4.470 0.000 0.000 0.226 270 S C 2.070 176.698 174.600 0.047 0.000 1.033 270 S CA 1.461 59.697 58.200 0.060 0.000 1.011 270 S CB -0.767 62.458 63.200 0.042 0.000 0.852 270 S HN 0.958 nan 8.310 nan 0.000 0.457 271 A N 1.433 124.268 122.820 0.025 0.000 1.968 271 A HA 0.273 4.593 4.320 0.000 0.000 0.217 271 A C 2.238 179.900 177.584 0.130 0.000 1.169 271 A CA 0.847 52.852 52.037 -0.053 0.000 0.638 271 A CB -0.634 18.098 19.000 -0.446 0.000 0.812 271 A HN 0.497 nan 8.150 nan 0.000 0.446 272 L N -0.879 120.509 121.223 0.274 0.000 2.156 272 L HA -0.129 4.212 4.340 0.000 0.000 0.208 272 L C 2.964 179.925 176.870 0.152 0.000 1.095 272 L CA 1.118 56.126 54.840 0.280 0.000 0.770 272 L CB -0.507 41.703 42.059 0.252 0.000 0.914 272 L HN 0.472 nan 8.230 nan 0.000 0.439 273 A N -0.112 122.775 122.820 0.112 0.000 1.972 273 A HA -0.118 4.202 4.320 0.000 0.000 0.219 273 A C 1.258 178.880 177.584 0.063 0.000 1.169 273 A CA 0.609 52.691 52.037 0.075 0.000 0.635 273 A CB -0.380 18.655 19.000 0.059 0.000 0.810 273 A HN 0.215 nan 8.150 nan 0.000 0.446 274 L N 0.000 121.259 121.223 0.060 0.000 2.949 274 L HA 0.000 4.340 4.340 0.000 0.000 0.249 274 L CA 0.000 54.867 54.840 0.045 0.000 0.813 274 L CB 0.000 42.079 42.059 0.033 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502