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_P 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 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 1 M CB 0.000 32.562 32.600 -0.063 0.000 1.302 2 Q N 2.995 122.802 119.800 0.011 0.000 2.315 2 Q HA 0.108 4.448 4.340 -0.000 0.000 0.289 2 Q C -0.626 175.444 176.000 0.118 0.000 1.044 2 Q CA 0.161 55.997 55.803 0.056 0.000 0.920 2 Q CB 0.565 29.349 28.738 0.077 0.000 1.214 2 Q HN 0.748 nan 8.270 nan 0.000 0.392 3 N N 3.890 122.624 118.700 0.057 0.000 2.518 3 N HA -0.057 4.683 4.740 -0.000 0.000 0.266 3 N C 0.984 176.428 175.510 -0.109 0.000 1.196 3 N CA 0.150 53.210 53.050 0.017 0.000 0.947 3 N CB 0.621 39.107 38.487 -0.002 0.000 1.098 3 N HN 0.850 nan 8.380 nan 0.000 0.450 4 I N 2.666 123.069 120.570 -0.278 0.000 2.399 4 I HA -0.323 3.846 4.170 -0.000 0.000 0.254 4 I C 1.998 177.608 176.117 -0.845 0.000 1.146 4 I CA 1.547 62.317 61.300 -0.884 0.000 1.412 4 I CB -0.105 37.312 38.000 -0.971 0.000 1.076 4 I HN 0.743 nan 8.210 nan 0.000 0.432 5 T N -1.929 112.347 114.554 -0.462 0.000 2.977 5 T HA -0.166 4.184 4.350 -0.000 0.000 0.271 5 T C 1.559 176.062 174.700 -0.327 0.000 1.105 5 T CA 0.834 62.741 62.100 -0.322 0.000 1.116 5 T CB -0.206 68.617 68.868 -0.074 0.000 0.878 5 T HN 0.375 nan 8.240 nan 0.000 0.509 6 Q N 1.820 121.437 119.800 -0.305 0.000 2.360 6 Q HA 0.241 4.581 4.340 -0.000 0.000 0.202 6 Q C 1.202 177.032 176.000 -0.284 0.000 0.915 6 Q CA 0.123 55.796 55.803 -0.216 0.000 0.943 6 Q CB 0.238 28.919 28.738 -0.095 0.000 1.064 6 Q HN 0.815 nan 8.270 nan 0.000 0.511 7 S N 0.281 115.622 115.700 -0.597 0.000 2.589 7 S HA 0.038 4.508 4.470 -0.000 0.000 0.265 7 S C 1.214 175.439 174.600 -0.625 0.000 1.342 7 S CA -0.637 57.117 58.200 -0.743 0.000 1.005 7 S CB 0.394 62.550 63.200 -1.741 0.000 0.909 7 S HN 0.559 nan 8.310 nan 0.000 0.555 8 W N 1.844 122.914 121.300 -0.384 0.000 2.363 8 W HA -0.137 4.523 4.660 -0.001 0.000 0.296 8 W C 1.442 177.850 176.519 -0.184 0.000 1.212 8 W CA 1.024 58.266 57.345 -0.170 0.000 1.260 8 W CB -1.172 28.297 29.460 0.015 0.000 1.131 8 W HN 0.813 nan 8.180 nan 0.000 0.530 9 F N 0.791 120.011 119.950 -1.216 0.000 2.234 9 F HA 0.036 4.563 4.527 -0.001 0.000 0.296 9 F C 2.214 177.703 175.800 -0.518 0.000 1.089 9 F CA 0.963 58.262 58.000 -1.168 0.000 1.343 9 F CB -1.602 36.486 39.000 -1.520 0.000 1.040 9 F HN -0.255 nan 8.300 nan 0.000 0.498 10 V N 0.719 120.095 119.914 -0.898 0.000 2.358 10 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 10 V C 2.591 178.522 176.094 -0.272 0.000 1.047 10 V CA 1.720 63.752 62.300 -0.447 0.000 1.035 10 V CB -0.735 30.771 31.823 -0.528 0.000 0.658 10 V HN 0.356 nan 8.190 nan 0.000 0.452 11 Q N 0.292 119.919 119.800 -0.287 0.000 2.170 11 Q HA -0.124 4.216 4.340 -0.000 0.000 0.203 11 Q C 2.379 178.339 176.000 -0.067 0.000 0.976 11 Q CA 1.835 57.555 55.803 -0.140 0.000 0.858 11 Q CB -0.710 27.967 28.738 -0.102 0.000 0.907 11 Q HN 0.688 nan 8.270 nan 0.000 0.433 12 G N 0.231 109.013 108.800 -0.030 0.000 2.403 12 G HA2 -0.175 3.784 3.960 -0.000 0.000 0.216 12 G HA3 -0.175 3.784 3.960 -0.000 0.000 0.216 12 G C 1.458 176.363 174.900 0.007 0.000 1.154 12 G CA 0.348 45.482 45.100 0.056 0.000 0.784 12 G HN 0.156 nan 8.290 nan 0.000 0.538 13 M N 0.395 119.978 119.600 -0.028 0.000 2.117 13 M HA 0.077 4.557 4.480 -0.000 0.000 0.262 13 M C 2.609 178.857 176.300 -0.086 0.000 1.065 13 M CA 0.910 56.183 55.300 -0.045 0.000 1.114 13 M CB -0.879 31.700 32.600 -0.035 0.000 1.361 13 M HN 0.225 nan 8.290 nan 0.000 0.408 14 I N 0.026 120.549 120.570 -0.078 0.000 2.163 14 I HA -0.342 3.827 4.170 -0.000 0.000 0.243 14 I C 2.647 178.722 176.117 -0.071 0.000 1.085 14 I CA 1.370 62.625 61.300 -0.076 0.000 1.347 14 I CB -0.483 37.480 38.000 -0.063 0.000 1.044 14 I HN 0.340 nan 8.210 nan 0.000 0.408 15 K N 1.211 121.572 120.400 -0.065 0.000 2.026 15 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 15 K C 2.197 178.727 176.600 -0.116 0.000 1.048 15 K CA 1.649 57.887 56.287 -0.081 0.000 0.929 15 K CB -0.112 32.342 32.500 -0.076 0.000 0.713 15 K HN 0.298 nan 8.250 nan 0.000 0.439 16 A N 0.696 123.460 122.820 -0.094 0.000 1.898 16 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 16 A C 2.194 179.788 177.584 0.015 0.000 1.181 16 A CA 2.191 54.196 52.037 -0.053 0.000 0.620 16 A CB -1.094 17.942 19.000 0.061 0.000 0.819 16 A HN 0.638 nan 8.150 nan 0.000 0.442 17 T N -3.070 111.389 114.554 -0.159 0.000 2.821 17 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 17 T C 1.798 176.529 174.700 0.053 0.000 1.046 17 T CA 2.002 63.889 62.100 -0.355 0.000 1.139 17 T CB -0.945 67.467 68.868 -0.759 0.000 0.871 17 T HN 0.316 nan 8.240 nan 0.000 0.454 18 T N 1.964 116.542 114.554 0.039 0.000 2.777 18 T HA -0.067 4.283 4.350 -0.000 0.000 0.266 18 T C 1.696 176.495 174.700 0.164 0.000 1.040 18 T CA 1.371 63.558 62.100 0.146 0.000 1.141 18 T CB -0.550 68.356 68.868 0.064 0.000 0.868 18 T HN 0.377 nan 8.240 nan 0.000 0.444 19 D N 1.504 121.926 120.400 0.036 0.000 2.117 19 D HA -0.010 4.630 4.640 -0.000 0.000 0.197 19 D C 2.330 178.696 176.300 0.109 0.000 0.987 19 D CA 1.213 55.197 54.000 -0.026 0.000 0.829 19 D CB -0.476 40.111 40.800 -0.355 0.000 0.961 19 D HN 0.399 nan 8.370 nan 0.000 0.460 20 A N 0.904 123.935 122.820 0.352 0.000 1.933 20 A HA -0.160 4.159 4.320 -0.000 0.000 0.218 20 A C 2.124 179.798 177.584 0.151 0.000 1.175 20 A CA 1.195 53.420 52.037 0.313 0.000 0.628 20 A CB -1.138 18.279 19.000 0.694 0.000 0.814 20 A HN 0.520 nan 8.150 nan 0.000 0.444 21 W N 0.805 122.191 121.300 0.144 0.000 2.355 21 W HA -0.165 4.495 4.660 -0.000 0.000 0.309 21 W C 1.446 177.941 176.519 -0.039 0.000 1.206 21 W CA 1.609 59.000 57.345 0.077 0.000 1.284 21 W CB -0.465 29.069 29.460 0.124 0.000 1.145 21 W HN 0.284 nan 8.180 nan 0.000 0.502 22 L N 1.277 122.313 121.223 -0.311 0.000 2.191 22 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 22 L C 2.562 179.145 176.870 -0.478 0.000 1.103 22 L CA 1.196 55.776 54.840 -0.433 0.000 0.769 22 L CB -0.781 41.175 42.059 -0.170 0.000 0.908 22 L HN -0.166 nan 8.230 nan 0.000 0.438 23 K N 0.232 120.297 120.400 -0.559 0.000 2.439 23 K HA 0.034 4.353 4.320 -0.000 0.000 0.197 23 K C 1.312 177.527 176.600 -0.642 0.000 1.041 23 K CA 0.896 56.700 56.287 -0.805 0.000 0.970 23 K CB -0.083 31.312 32.500 -1.842 0.000 0.773 23 K HN 0.415 nan 8.250 nan 0.000 0.479 24 G N 0.695 109.183 108.800 -0.521 0.000 2.149 24 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.235 24 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.235 24 G C 0.120 175.033 174.900 0.022 0.000 1.018 24 G CA 0.063 44.982 45.100 -0.301 0.000 0.728 24 G HN 0.231 nan 8.290 nan 0.000 0.508 25 W N 0.507 121.744 121.300 -0.104 0.000 3.220 25 W HA 0.402 5.062 4.660 -0.001 0.000 0.328 25 W C 0.331 176.753 176.519 -0.162 0.000 1.205 25 W CA -0.306 56.983 57.345 -0.092 0.000 1.773 25 W CB 0.279 29.680 29.460 -0.099 0.000 1.086 25 W HN 0.291 nan 8.180 nan 0.000 0.622 26 D N 1.615 122.047 120.400 0.054 0.000 2.849 26 D HA -0.021 4.619 4.640 -0.000 0.000 0.314 26 D C 0.287 176.591 176.300 0.006 0.000 1.210 26 D CA 0.073 53.972 54.000 -0.168 0.000 0.756 26 D CB 0.998 41.574 40.800 -0.375 0.000 1.222 26 D HN 0.070 nan 8.370 nan 0.000 0.521 27 E N 1.025 121.235 120.200 0.016 0.000 2.436 27 E HA 0.011 4.361 4.350 -0.000 0.000 0.262 27 E C 0.861 177.345 176.600 -0.194 0.000 1.063 27 E CA -0.014 56.415 56.400 0.048 0.000 0.944 27 E CB 1.769 31.492 29.700 0.039 0.000 0.950 27 E HN 0.263 nan 8.360 nan 0.000 0.444 28 R N 1.355 121.591 120.500 -0.440 0.000 3.707 28 R HA -0.314 4.026 4.340 -0.000 0.000 0.504 28 R C 1.071 176.731 176.300 -1.066 0.000 0.241 28 R CA 2.487 57.962 56.100 -1.042 0.000 1.576 28 R CB -1.334 28.692 30.300 -0.456 0.000 0.924 28 R HN 0.956 nan 8.270 nan 0.000 0.597 29 N N 0.935 119.334 118.700 -0.502 0.000 2.214 29 N HA 0.088 4.828 4.740 -0.000 0.000 0.214 29 N C 0.177 175.551 175.510 -0.226 0.000 1.132 29 N CA 0.591 53.528 53.050 -0.188 0.000 0.856 29 N CB 0.591 39.114 38.487 0.060 0.000 1.020 29 N HN 0.539 nan 8.380 nan 0.000 0.509 30 G N 0.097 108.685 108.800 -0.354 0.000 2.305 30 G HA2 0.402 4.362 3.960 -0.000 0.000 0.243 30 G HA3 0.402 4.362 3.960 -0.000 0.000 0.243 30 G C 0.611 174.945 174.900 -0.943 0.000 1.288 30 G CA 0.534 45.242 45.100 -0.652 0.000 0.901 30 G HN 0.598 nan 8.290 nan 0.000 0.516 31 G N 1.583 109.856 108.800 -0.878 0.000 2.699 31 G HA2 0.308 4.267 3.960 -0.000 0.000 0.686 31 G HA3 0.308 4.267 3.960 -0.000 0.000 0.686 31 G C -0.691 174.089 174.900 -0.201 0.000 1.301 31 G CA -0.197 44.430 45.100 -0.788 0.000 0.816 31 G HN 2.073 nan 8.290 nan 0.000 0.595 32 N N -1.292 117.490 118.700 0.136 0.000 2.815 32 N HA 0.687 5.426 4.740 -0.000 0.000 0.253 32 N C -1.279 174.412 175.510 0.302 0.000 1.202 32 N CA -0.908 52.316 53.050 0.290 0.000 0.925 32 N CB 1.692 40.267 38.487 0.147 0.000 1.622 32 N HN 0.920 nan 8.380 nan 0.000 0.497 33 L N 0.590 121.906 121.223 0.154 0.000 2.431 33 L HA 0.831 5.171 4.340 -0.000 0.000 0.266 33 L C -1.206 175.693 176.870 0.047 0.000 0.978 33 L CA -0.452 54.492 54.840 0.173 0.000 0.822 33 L CB 2.204 44.318 42.059 0.091 0.000 1.310 33 L HN 1.022 nan 8.230 nan 0.000 0.409 34 T N 1.763 116.455 114.554 0.229 0.000 2.971 34 T HA 0.598 4.948 4.350 -0.000 0.000 0.304 34 T C -1.158 173.845 174.700 0.506 0.000 1.038 34 T CA -0.655 61.621 62.100 0.292 0.000 1.007 34 T CB 1.972 71.024 68.868 0.307 0.000 1.055 34 T HN 0.403 nan 8.240 nan 0.000 0.451 35 L N 1.976 123.440 121.223 0.401 0.000 2.381 35 L HA 0.702 5.042 4.340 -0.000 0.000 0.274 35 L C -0.068 176.932 176.870 0.217 0.000 0.988 35 L CA -0.861 54.186 54.840 0.344 0.000 0.824 35 L CB 1.932 44.123 42.059 0.220 0.000 1.263 35 L HN 0.889 nan 8.230 nan 0.000 0.410 36 R N 4.333 124.875 120.500 0.069 0.000 2.438 36 R HA 0.630 4.970 4.340 -0.000 0.000 0.287 36 R C -1.178 174.941 176.300 -0.300 0.000 1.077 36 R CA -0.185 55.605 56.100 -0.516 0.000 1.034 36 R CB 0.499 30.493 30.300 -0.509 0.000 0.993 36 R HN 0.839 nan 8.270 nan 0.000 0.459 37 L N 1.876 122.839 121.223 -0.432 0.000 2.260 37 L HA 0.514 4.854 4.340 -0.000 0.000 0.265 37 L C -0.412 176.332 176.870 -0.211 0.000 1.015 37 L CA -1.200 53.492 54.840 -0.247 0.000 0.826 37 L CB 1.767 43.596 42.059 -0.385 0.000 1.373 37 L HN 0.624 nan 8.230 nan 0.000 0.450 38 D N -1.071 119.268 120.400 -0.101 0.000 2.392 38 D HA 0.165 4.804 4.640 -0.000 0.000 0.246 38 D C 0.080 176.354 176.300 -0.044 0.000 1.013 38 D CA -0.466 53.496 54.000 -0.062 0.000 0.993 38 D CB 1.450 42.254 40.800 0.006 0.000 1.219 38 D HN 0.392 nan 8.370 nan 0.000 0.538 39 D N 0.310 120.704 120.400 -0.009 0.000 2.144 39 D HA -0.117 4.523 4.640 -0.000 0.000 0.199 39 D C 1.708 178.052 176.300 0.074 0.000 0.984 39 D CA 0.982 55.004 54.000 0.037 0.000 0.834 39 D CB 0.067 40.895 40.800 0.046 0.000 0.955 39 D HN 0.408 nan 8.370 nan 0.000 0.465 40 A N 1.494 124.356 122.820 0.069 0.000 1.908 40 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 40 A C 1.832 179.512 177.584 0.161 0.000 1.181 40 A CA 1.646 53.740 52.037 0.096 0.000 0.627 40 A CB -0.363 18.683 19.000 0.077 0.000 0.818 40 A HN 0.066 nan 8.150 nan 0.000 0.445 41 D N 0.201 120.705 120.400 0.174 0.000 2.123 41 D HA -0.173 4.467 4.640 -0.000 0.000 0.196 41 D C 1.797 178.255 176.300 0.263 0.000 0.992 41 D CA 1.946 56.111 54.000 0.275 0.000 0.833 41 D CB -0.349 40.494 40.800 0.073 0.000 0.954 41 D HN 0.775 nan 8.370 nan 0.000 0.455 42 I N -2.735 117.919 120.570 0.140 0.000 3.860 42 I HA 0.304 4.474 4.170 -0.000 0.000 0.319 42 I C 2.121 178.468 176.117 0.384 0.000 1.279 42 I CA -0.035 61.456 61.300 0.318 0.000 1.220 42 I CB 0.115 38.250 38.000 0.225 0.000 1.027 42 I HN -0.229 nan 8.210 nan 0.000 0.428 43 A N 2.860 125.842 122.820 0.270 0.000 1.892 43 A HA -0.087 4.232 4.320 -0.000 0.000 0.218 43 A C 0.261 177.884 177.584 0.066 0.000 1.188 43 A CA 1.993 54.154 52.037 0.206 0.000 0.631 43 A CB -2.067 16.987 19.000 0.091 0.000 0.822 43 A HN 0.421 nan 8.150 nan 0.000 0.447 44 P HA -0.101 nan 4.420 nan 0.000 0.225 44 P C 0.100 177.096 177.300 -0.506 0.000 1.148 44 P CA 0.956 63.824 63.100 -0.388 0.000 0.779 44 P CB -0.153 31.140 31.700 -0.679 0.000 0.780 45 Y N -3.228 117.027 120.300 -0.076 0.000 2.658 45 Y HA 0.140 4.690 4.550 -0.000 0.000 0.276 45 Y C 1.743 177.220 175.900 -0.705 0.000 1.167 45 Y CA -0.240 57.700 58.100 -0.268 0.000 1.230 45 Y CB -0.743 37.611 38.460 -0.176 0.000 1.144 45 Y HN 0.023 nan 8.280 nan 0.000 0.529 46 H N -0.038 118.573 119.070 -0.765 0.000 2.460 46 H HA -0.171 4.384 4.556 -0.000 0.000 0.297 46 H C 1.392 176.430 175.328 -0.484 0.000 1.103 46 H CA 1.817 57.307 56.048 -0.930 0.000 1.292 46 H CB -0.079 29.465 29.762 -0.364 0.000 1.376 46 H HN 0.311 nan 8.280 nan 0.000 0.531 47 D N -0.254 120.053 120.400 -0.154 0.000 2.265 47 D HA -0.118 4.522 4.640 -0.000 0.000 0.208 47 D C 0.970 177.261 176.300 -0.015 0.000 0.977 47 D CA 1.084 55.055 54.000 -0.049 0.000 0.871 47 D CB -0.330 40.456 40.800 -0.024 0.000 0.925 47 D HN 0.542 nan 8.370 nan 0.000 0.485 48 N N -0.941 117.720 118.700 -0.066 0.000 2.280 48 N HA 0.029 4.769 4.740 -0.000 0.000 0.192 48 N C -0.424 175.287 175.510 0.335 0.000 1.109 48 N CA -0.319 52.800 53.050 0.115 0.000 0.855 48 N CB 0.333 38.862 38.487 0.069 0.000 0.974 48 N HN -0.056 nan 8.380 nan 0.000 0.482 49 F N 1.746 121.724 119.950 0.046 0.000 2.495 49 F HA 0.138 4.664 4.527 -0.000 0.000 0.365 49 F C 1.148 176.975 175.800 0.045 0.000 1.090 49 F CA -1.221 56.789 58.000 0.016 0.000 1.235 49 F CB -0.380 38.581 39.000 -0.065 0.000 1.119 49 F HN 0.057 nan 8.300 nan 0.000 0.562 50 H N 2.727 121.975 119.070 0.295 0.000 2.972 50 H HA -0.019 4.536 4.556 -0.000 0.000 0.343 50 H C 1.173 176.590 175.328 0.148 0.000 1.054 50 H CA -0.042 56.109 56.048 0.170 0.000 1.412 50 H CB 0.843 30.667 29.762 0.104 0.000 1.385 50 H HN 0.439 nan 8.280 nan 0.000 0.600 51 Q N 1.702 121.656 119.800 0.255 0.000 2.084 51 Q HA -0.124 4.215 4.340 -0.000 0.000 0.202 51 Q C 0.610 176.690 176.000 0.133 0.000 0.978 51 Q CA 1.214 57.116 55.803 0.166 0.000 0.844 51 Q CB 0.016 28.829 28.738 0.125 0.000 0.898 51 Q HN 0.671 nan 8.270 nan 0.000 0.426 52 Q N 0.564 120.439 119.800 0.125 0.000 2.769 52 Q HA 0.344 4.683 4.340 -0.000 0.000 0.375 52 Q C -2.508 173.561 176.000 0.114 0.000 0.996 52 Q CA -2.376 53.483 55.803 0.093 0.000 1.042 52 Q CB -0.194 28.579 28.738 0.058 0.000 1.329 52 Q HN -0.070 nan 8.270 nan 0.000 0.427 53 P HA -0.078 nan 4.420 nan 0.000 0.257 53 P C -0.305 177.150 177.300 0.258 0.000 1.162 53 P CA 0.389 63.617 63.100 0.214 0.000 0.762 53 P CB 0.411 32.227 31.700 0.193 0.000 0.753 54 R N 2.414 123.006 120.500 0.154 0.000 2.570 54 R HA 0.113 4.453 4.340 -0.000 0.000 0.277 54 R C -0.000 176.358 176.300 0.097 0.000 1.039 54 R CA 0.200 56.358 56.100 0.097 0.000 1.065 54 R CB -0.010 30.296 30.300 0.011 0.000 0.964 54 R HN 0.478 nan 8.270 nan 0.000 0.428 55 Y N 3.844 124.079 120.300 -0.108 0.000 2.341 55 Y HA 0.493 5.043 4.550 -0.000 0.000 0.337 55 Y C -0.720 174.966 175.900 -0.358 0.000 1.014 55 Y CA -0.838 57.048 58.100 -0.356 0.000 1.111 55 Y CB 0.870 39.110 38.460 -0.366 0.000 1.194 55 Y HN 0.410 nan 8.280 nan 0.000 0.462 56 I N 8.808 128.579 120.570 -1.331 0.000 2.499 56 I HA 0.349 4.519 4.170 -0.000 0.000 0.288 56 I C -2.522 172.802 176.117 -1.322 0.000 1.048 56 I CA -2.344 58.317 61.300 -1.065 0.000 1.062 56 I CB 2.478 39.986 38.000 -0.821 0.000 1.238 56 I HN 0.480 nan 8.210 nan 0.000 0.426 57 P HA 0.110 nan 4.420 nan 0.000 0.275 57 P C -0.699 176.450 177.300 -0.252 0.000 1.227 57 P CA -0.441 62.427 63.100 -0.386 0.000 0.781 57 P CB 1.149 32.789 31.700 -0.101 0.000 0.906 58 L N 3.042 124.201 121.223 -0.106 0.000 2.439 58 L HA 0.024 4.363 4.340 -0.000 0.000 0.269 58 L C 2.062 178.951 176.870 0.032 0.000 1.179 58 L CA 0.734 55.604 54.840 0.050 0.000 0.828 58 L CB 0.090 42.234 42.059 0.141 0.000 1.106 58 L HN 0.533 nan 8.230 nan 0.000 0.467 59 S N 2.087 117.812 115.700 0.042 0.000 2.392 59 S HA -0.178 4.292 4.470 -0.000 0.000 0.232 59 S C 0.448 175.065 174.600 0.028 0.000 1.041 59 S CA 1.259 59.473 58.200 0.023 0.000 1.026 59 S CB -0.337 62.875 63.200 0.020 0.000 0.845 59 S HN 0.741 nan 8.310 nan 0.000 0.465 60 Q N -0.205 119.624 119.800 0.049 0.000 2.426 60 Q HA 0.546 4.886 4.340 -0.000 0.000 0.278 60 Q C -3.566 172.474 176.000 0.066 0.000 1.007 60 Q CA -2.232 53.599 55.803 0.047 0.000 0.850 60 Q CB 1.085 29.846 28.738 0.038 0.000 1.427 60 Q HN -0.031 nan 8.270 nan 0.000 0.391 61 P HA 0.017 nan 4.420 nan 0.000 0.265 61 P C -0.941 176.400 177.300 0.070 0.000 1.187 61 P CA 0.561 63.700 63.100 0.066 0.000 0.766 61 P CB 0.282 32.013 31.700 0.052 0.000 0.820 62 M N 4.821 124.467 119.600 0.076 0.000 2.400 62 M HA 0.172 4.651 4.480 -0.000 0.000 0.241 62 M C -1.756 174.576 176.300 0.054 0.000 1.158 62 M CA -1.343 53.998 55.300 0.068 0.000 0.613 62 M CB 2.167 34.816 32.600 0.083 0.000 1.615 62 M HN 0.229 nan 8.290 nan 0.000 0.371 63 P HA -0.181 nan 4.420 nan 0.000 0.218 63 P C 1.287 178.608 177.300 0.035 0.000 1.148 63 P CA 1.051 64.176 63.100 0.043 0.000 0.822 63 P CB 0.298 32.021 31.700 0.038 0.000 0.784 64 L N -0.992 120.251 121.223 0.034 0.000 2.353 64 L HA -0.036 4.303 4.340 -0.000 0.000 0.220 64 L C 1.958 178.842 176.870 0.022 0.000 1.133 64 L CA 1.496 56.354 54.840 0.030 0.000 0.798 64 L CB -0.812 41.269 42.059 0.036 0.000 0.922 64 L HN -0.127 nan 8.230 nan 0.000 0.445 65 L N -0.297 120.937 121.223 0.019 0.000 2.728 65 L HA 0.365 4.705 4.340 -0.000 0.000 0.238 65 L C 1.068 177.944 176.870 0.011 0.000 1.143 65 L CA -0.238 54.603 54.840 0.002 0.000 0.937 65 L CB -0.474 41.556 42.059 -0.048 0.000 1.225 65 L HN 0.192 nan 8.230 nan 0.000 0.507 66 A N 0.560 123.396 122.820 0.027 0.000 2.565 66 A HA 0.022 4.342 4.320 -0.000 0.000 0.237 66 A C 0.995 178.599 177.584 0.032 0.000 1.053 66 A CA 0.205 52.268 52.037 0.044 0.000 0.755 66 A CB -0.087 18.940 19.000 0.044 0.000 0.980 66 A HN 0.634 nan 8.150 nan 0.000 0.506 67 N N -0.259 118.474 118.700 0.055 0.000 2.713 67 N HA -0.142 4.597 4.740 -0.000 0.000 0.251 67 N C -0.255 175.254 175.510 -0.000 0.000 1.117 67 N CA 1.771 54.847 53.050 0.043 0.000 0.770 67 N CB -1.654 36.852 38.487 0.032 0.000 1.137 67 N HN 0.741 nan 8.380 nan 0.000 0.566 68 T N 2.161 116.701 114.554 -0.024 0.000 2.767 68 T HA 0.417 4.766 4.350 -0.000 0.000 0.288 68 T C -2.249 172.369 174.700 -0.137 0.000 0.963 68 T CA -1.019 60.993 62.100 -0.148 0.000 1.019 68 T CB 2.518 71.239 68.868 -0.245 0.000 0.923 68 T HN 0.007 nan 8.240 nan 0.000 0.468 69 P HA 0.614 nan 4.420 nan 0.000 0.286 69 P C -1.227 175.879 177.300 -0.324 0.000 1.261 69 P CA -0.604 62.407 63.100 -0.148 0.000 0.821 69 P CB 0.762 32.366 31.700 -0.159 0.000 1.013 70 F N 0.657 120.532 119.950 -0.125 0.000 2.626 70 F HA 0.527 5.054 4.527 -0.000 0.000 0.311 70 F C 0.028 175.783 175.800 -0.075 0.000 1.088 70 F CA -0.987 56.950 58.000 -0.106 0.000 0.949 70 F CB 1.842 40.823 39.000 -0.032 0.000 1.322 70 F HN 0.137 nan 8.300 nan 0.000 0.461 71 I N 3.569 124.232 120.570 0.154 0.000 2.378 71 I HA 0.739 4.908 4.170 -0.000 0.000 0.291 71 I C -1.306 174.888 176.117 0.129 0.000 0.992 71 I CA -0.729 60.645 61.300 0.124 0.000 1.154 71 I CB 0.966 39.028 38.000 0.104 0.000 1.315 71 I HN 0.470 nan 8.210 nan 0.000 0.448 72 V N 2.777 122.736 119.914 0.074 0.000 3.040 72 V HA 0.705 4.825 4.120 -0.000 0.000 0.312 72 V C -0.063 176.017 176.094 -0.022 0.000 1.115 72 V CA -0.402 61.890 62.300 -0.012 0.000 0.998 72 V CB 1.513 33.259 31.823 -0.128 0.000 1.042 72 V HN 0.784 nan 8.190 nan 0.000 0.433 73 T N 0.453 114.979 114.554 -0.046 0.000 2.913 73 T HA 0.704 5.054 4.350 -0.000 0.000 0.287 73 T C 0.518 175.210 174.700 -0.014 0.000 1.008 73 T CA 0.153 62.253 62.100 -0.000 0.000 1.067 73 T CB 1.059 69.975 68.868 0.081 0.000 0.996 73 T HN 1.592 nan 8.240 nan 0.000 0.513 74 G N 0.400 109.207 108.800 0.011 0.000 2.504 74 G HA2 0.435 4.395 3.960 -0.000 0.000 0.288 74 G HA3 0.435 4.395 3.960 -0.000 0.000 0.288 74 G C -0.111 174.809 174.900 0.033 0.000 1.182 74 G CA -0.796 44.303 45.100 -0.001 0.000 0.894 74 G HN 0.888 nan 8.290 nan 0.000 0.521 75 S N -0.454 115.259 115.700 0.020 0.000 2.516 75 S HA 0.422 4.892 4.470 -0.000 0.000 0.282 75 S C 1.573 176.214 174.600 0.068 0.000 1.286 75 S CA 0.945 59.171 58.200 0.043 0.000 1.066 75 S CB 0.010 63.227 63.200 0.028 0.000 0.884 75 S HN 2.180 nan 8.310 nan 0.000 0.491 76 G N 3.958 112.819 108.800 0.102 0.000 2.184 76 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.264 76 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.264 76 G C -0.016 175.012 174.900 0.214 0.000 0.975 76 G CA 0.274 45.459 45.100 0.142 0.000 0.642 76 G HN 0.653 nan 8.290 nan 0.000 0.536 77 K N -0.028 120.485 120.400 0.189 0.000 2.144 77 K HA 0.615 4.935 4.320 -0.000 0.000 0.270 77 K C -0.028 176.822 176.600 0.417 0.000 1.005 77 K CA -0.851 55.571 56.287 0.225 0.000 0.932 77 K CB 0.456 33.028 32.500 0.119 0.000 1.021 77 K HN 0.022 nan 8.250 nan 0.000 0.462 78 F N 1.789 121.760 119.950 0.035 0.000 2.404 78 F HA 0.178 4.705 4.527 -0.000 0.000 0.345 78 F C 1.498 177.384 175.800 0.143 0.000 1.110 78 F CA -1.269 56.752 58.000 0.035 0.000 1.130 78 F CB 0.127 39.077 39.000 -0.082 0.000 1.129 78 F HN 0.375 nan 8.300 nan 0.000 0.500 79 F N 1.540 121.535 119.950 0.074 0.000 2.161 79 F HA -0.155 4.372 4.527 -0.000 0.000 0.300 79 F C 2.474 178.248 175.800 -0.044 0.000 1.089 79 F CA 1.174 59.207 58.000 0.054 0.000 1.282 79 F CB -0.465 38.612 39.000 0.129 0.000 1.010 79 F HN 0.458 nan 8.300 nan 0.000 0.485 80 R N 0.760 121.214 120.500 -0.077 0.000 2.159 80 R HA -0.149 4.191 4.340 -0.000 0.000 0.237 80 R C 1.199 177.323 176.300 -0.294 0.000 1.131 80 R CA 1.213 56.939 56.100 -0.624 0.000 0.982 80 R CB -0.487 28.959 30.300 -1.423 0.000 0.868 80 R HN 0.251 nan 8.270 nan 0.000 0.453 81 N N -0.013 118.621 118.700 -0.110 0.000 2.353 81 N HA -0.025 4.715 4.740 -0.000 0.000 0.185 81 N C 1.603 177.076 175.510 -0.061 0.000 1.098 81 N CA 0.235 53.227 53.050 -0.098 0.000 0.872 81 N CB 0.267 38.688 38.487 -0.110 0.000 0.970 81 N HN -0.018 nan 8.380 nan 0.000 0.467 82 V N 2.247 122.138 119.914 -0.037 0.000 2.324 82 V HA -0.287 3.833 4.120 -0.000 0.000 0.250 82 V C 2.575 178.644 176.094 -0.041 0.000 1.060 82 V CA 1.972 64.247 62.300 -0.042 0.000 1.042 82 V CB -0.672 31.105 31.823 -0.077 0.000 0.650 82 V HN 0.500 nan 8.190 nan 0.000 0.450 83 Q N -0.727 119.046 119.800 -0.046 0.000 2.291 83 Q HA -0.160 4.180 4.340 -0.000 0.000 0.205 83 Q C 2.017 177.997 176.000 -0.033 0.000 0.970 83 Q CA 1.401 57.182 55.803 -0.036 0.000 0.876 83 Q CB -0.272 28.449 28.738 -0.028 0.000 0.935 83 Q HN 0.461 nan 8.270 nan 0.000 0.455 84 L N 0.732 121.929 121.223 -0.045 0.000 2.209 84 L HA 0.141 4.480 4.340 -0.000 0.000 0.207 84 L C 0.200 177.049 176.870 -0.035 0.000 1.094 84 L CA 1.268 56.082 54.840 -0.043 0.000 0.790 84 L CB 0.281 42.303 42.059 -0.063 0.000 0.932 84 L HN 0.256 nan 8.230 nan 0.000 0.447 85 D N -2.122 118.257 120.400 -0.035 0.000 2.752 85 D HA 0.148 4.788 4.640 -0.000 0.000 0.242 85 D C -2.100 174.189 176.300 -0.018 0.000 1.295 85 D CA -1.220 52.763 54.000 -0.028 0.000 0.846 85 D CB 1.158 41.927 40.800 -0.051 0.000 1.454 85 D HN -0.121 nan 8.370 nan 0.000 0.535 86 P HA -0.130 nan 4.420 nan 0.000 0.215 86 P C 1.276 178.594 177.300 0.030 0.000 1.157 86 P CA 1.560 64.709 63.100 0.081 0.000 0.874 86 P CB 0.293 32.093 31.700 0.165 0.000 0.790 87 A N -0.366 122.424 122.820 -0.051 0.000 2.019 87 A HA -0.038 4.282 4.320 -0.000 0.000 0.219 87 A C 2.250 179.625 177.584 -0.349 0.000 1.164 87 A CA 1.859 53.619 52.037 -0.461 0.000 0.644 87 A CB -1.428 17.351 19.000 -0.369 0.000 0.805 87 A HN 0.225 nan 8.150 nan 0.000 0.449 88 A N -0.740 121.976 122.820 -0.174 0.000 2.072 88 A HA 0.011 4.331 4.320 -0.000 0.000 0.216 88 A C 1.681 179.195 177.584 -0.117 0.000 1.156 88 A CA 1.130 53.083 52.037 -0.140 0.000 0.701 88 A CB -0.170 18.768 19.000 -0.103 0.000 0.816 88 A HN 0.539 nan 8.150 nan 0.000 0.458 89 N N -1.186 117.456 118.700 -0.097 0.000 2.210 89 N HA 0.280 5.020 4.740 -0.000 0.000 0.203 89 N C -0.101 175.389 175.510 -0.034 0.000 1.175 89 N CA 0.196 53.218 53.050 -0.046 0.000 0.894 89 N CB 0.765 39.242 38.487 -0.016 0.000 1.041 89 N HN 0.324 nan 8.380 nan 0.000 0.506 90 L N -0.490 120.698 121.223 -0.058 0.000 2.279 90 L HA 0.779 5.118 4.340 -0.000 0.000 0.262 90 L C 0.099 176.936 176.870 -0.055 0.000 1.019 90 L CA -1.030 53.815 54.840 0.009 0.000 0.823 90 L CB 2.232 44.378 42.059 0.145 0.000 1.358 90 L HN -0.116 nan 8.230 nan 0.000 0.432 91 G N 0.440 109.281 108.800 0.068 0.000 2.718 91 G HA2 0.652 4.611 3.960 -0.000 0.000 0.295 91 G HA3 0.652 4.611 3.960 -0.000 0.000 0.295 91 G C -1.758 173.278 174.900 0.228 0.000 1.421 91 G CA -0.426 44.715 45.100 0.068 0.000 0.902 91 G HN 0.351 nan 8.290 nan 0.000 0.501 92 I N 1.474 122.238 120.570 0.324 0.000 2.339 92 I HA 0.460 4.630 4.170 -0.000 0.000 0.290 92 I C 0.238 176.412 176.117 0.094 0.000 0.994 92 I CA -0.946 60.471 61.300 0.196 0.000 1.191 92 I CB 1.769 39.871 38.000 0.170 0.000 1.343 92 I HN 0.413 nan 8.210 nan 0.000 0.458 93 V N 3.303 123.262 119.914 0.075 0.000 2.715 93 V HA 0.644 4.764 4.120 -0.000 0.000 0.310 93 V C -0.669 175.506 176.094 0.134 0.000 1.054 93 V CA -0.802 61.549 62.300 0.085 0.000 0.928 93 V CB 1.899 33.650 31.823 -0.121 0.000 1.007 93 V HN 0.720 nan 8.190 nan 0.000 0.437 94 K N 2.729 123.241 120.400 0.188 0.000 2.426 94 K HA 0.664 4.983 4.320 -0.000 0.000 0.254 94 K C -1.243 175.514 176.600 0.260 0.000 0.936 94 K CA -0.690 55.702 56.287 0.175 0.000 0.801 94 K CB 2.242 34.804 32.500 0.104 0.000 1.139 94 K HN 0.761 nan 8.250 nan 0.000 0.424 95 V N 4.194 124.241 119.914 0.222 0.000 2.637 95 V HA -0.044 4.076 4.120 -0.000 0.000 0.296 95 V C 0.385 176.603 176.094 0.206 0.000 1.046 95 V CA -0.377 62.058 62.300 0.225 0.000 1.066 95 V CB 0.590 32.493 31.823 0.133 0.000 0.968 95 V HN 0.892 nan 8.190 nan 0.000 0.483 96 D N 3.485 124.032 120.400 0.246 0.000 2.363 96 D HA 0.010 4.650 4.640 -0.000 0.000 0.240 96 D C 1.403 177.793 176.300 0.151 0.000 1.236 96 D CA 0.208 54.352 54.000 0.240 0.000 0.927 96 D CB 0.429 41.410 40.800 0.302 0.000 1.150 96 D HN 0.511 nan 8.370 nan 0.000 0.458 97 S N -0.476 115.297 115.700 0.123 0.000 2.420 97 S HA -0.266 4.204 4.470 -0.000 0.000 0.237 97 S C 0.727 175.369 174.600 0.071 0.000 1.023 97 S CA 1.316 59.564 58.200 0.081 0.000 0.991 97 S CB -0.696 62.543 63.200 0.065 0.000 0.792 97 S HN 0.736 nan 8.310 nan 0.000 0.488 98 D N -0.746 119.703 120.400 0.081 0.000 2.538 98 D HA 0.423 5.063 4.640 -0.000 0.000 0.231 98 D C 1.037 177.382 176.300 0.075 0.000 1.229 98 D CA 0.052 54.092 54.000 0.067 0.000 0.828 98 D CB -0.320 40.513 40.800 0.054 0.000 1.035 98 D HN 0.378 nan 8.370 nan 0.000 0.495 99 G N -0.239 108.615 108.800 0.091 0.000 2.179 99 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.257 99 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.257 99 G C 1.073 176.038 174.900 0.107 0.000 1.010 99 G CA 0.355 45.511 45.100 0.093 0.000 0.736 99 G HN 0.768 nan 8.290 nan 0.000 0.513 100 A N -1.187 121.707 122.820 0.124 0.000 2.030 100 A HA 0.669 4.989 4.320 -0.000 0.000 0.215 100 A C 1.617 179.272 177.584 0.117 0.000 1.164 100 A CA 1.744 53.855 52.037 0.123 0.000 0.697 100 A CB 0.180 19.262 19.000 0.137 0.000 0.827 100 A HN 2.096 nan 8.150 nan 0.000 0.457 101 G N -2.288 106.586 108.800 0.124 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 -1.236 173.622 174.900 -0.069 0.000 1.292 101 G CA -0.051 44.950 45.100 -0.166 0.000 0.811 101 G HN 0.786 nan 8.290 nan 0.000 0.482 102 Y N -1.902 118.168 120.300 -0.383 0.000 2.597 102 Y HA 0.823 5.372 4.550 -0.001 0.000 0.340 102 Y C -0.960 174.754 175.900 -0.311 0.000 1.097 102 Y CA -1.408 56.602 58.100 -0.149 0.000 1.037 102 Y CB 1.167 39.632 38.460 0.008 0.000 1.305 102 Y HN 0.630 nan 8.280 nan 0.000 0.463 103 H N 1.501 120.730 119.070 0.265 0.000 2.472 103 H HA 0.550 5.105 4.556 -0.000 0.000 0.338 103 H C -0.807 174.658 175.328 0.228 0.000 1.133 103 H CA -0.719 55.451 56.048 0.203 0.000 1.216 103 H CB 1.803 31.667 29.762 0.170 0.000 1.497 103 H HN 0.659 nan 8.280 nan 0.000 0.500 104 I N 4.639 125.388 120.570 0.299 0.000 2.269 104 I HA -0.018 4.152 4.170 -0.000 0.000 0.293 104 I C 0.786 177.031 176.117 0.213 0.000 1.106 104 I CA 0.136 61.576 61.300 0.234 0.000 1.248 104 I CB 0.480 38.595 38.000 0.192 0.000 1.444 104 I HN 0.574 nan 8.210 nan 0.000 0.497 105 L N 5.285 126.551 121.223 0.071 0.000 2.156 105 L HA 0.011 4.351 4.340 -0.000 0.000 0.208 105 L C 0.320 177.175 176.870 -0.026 0.000 1.095 105 L CA 0.976 55.724 54.840 -0.153 0.000 0.770 105 L CB -0.063 41.609 42.059 -0.645 0.000 0.914 105 L HN 0.617 nan 8.230 nan 0.000 0.439 106 W N -0.911 120.306 121.300 -0.138 0.000 3.213 106 W HA 0.484 5.144 4.660 -0.000 0.000 0.318 106 W C 0.081 176.584 176.519 -0.026 0.000 1.248 106 W CA 0.225 57.457 57.345 -0.189 0.000 1.187 106 W CB 0.834 30.266 29.460 -0.047 0.000 1.403 106 W HN 0.130 nan 8.180 nan 0.000 0.556 107 G N 2.565 110.564 108.800 -1.335 0.000 2.642 107 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.231 107 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.231 107 G C -0.375 174.308 174.900 -0.362 0.000 1.338 107 G CA -0.266 44.097 45.100 -1.227 0.000 0.883 107 G HN 1.801 nan 8.290 nan 0.000 0.570 108 L N -0.471 120.560 121.223 -0.320 0.000 3.660 108 L HA -0.153 4.187 4.340 -0.000 0.000 0.440 108 L C 1.993 178.789 176.870 -0.123 0.000 1.262 108 L CA 2.321 57.071 54.840 -0.150 0.000 0.837 108 L CB -2.885 39.129 42.059 -0.075 0.000 1.689 108 L HN 2.062 nan 8.230 nan 0.000 0.890 109 T N -3.733 110.730 114.554 -0.153 0.000 2.680 109 T HA 0.282 4.632 4.350 -0.000 0.000 0.314 109 T C 1.170 175.817 174.700 -0.089 0.000 1.045 109 T CA 0.228 62.266 62.100 -0.103 0.000 1.025 109 T CB 0.637 69.447 68.868 -0.096 0.000 1.000 109 T HN 0.514 nan 8.240 nan 0.000 0.535 110 N N 1.097 119.751 118.700 -0.076 0.000 2.727 110 N HA -0.224 4.516 4.740 -0.000 0.000 0.249 110 N C -0.093 175.379 175.510 -0.063 0.000 1.048 110 N CA 1.254 54.265 53.050 -0.065 0.000 0.714 110 N CB -1.549 36.902 38.487 -0.060 0.000 0.959 110 N HN 0.817 nan 8.380 nan 0.000 0.544 111 E N -4.193 115.963 120.200 -0.074 0.000 2.791 111 E HA -0.251 4.099 4.350 -0.000 0.000 0.271 111 E C 0.272 176.843 176.600 -0.048 0.000 1.044 111 E CA 1.226 57.589 56.400 -0.062 0.000 0.814 111 E CB -2.023 27.648 29.700 -0.048 0.000 1.400 111 E HN 0.752 nan 8.360 nan 0.000 0.423 112 A N 0.409 123.197 122.820 -0.053 0.000 2.366 112 A HA 0.542 4.862 4.320 -0.000 0.000 0.249 112 A C 0.814 178.382 177.584 -0.028 0.000 1.084 112 A CA 0.144 52.156 52.037 -0.040 0.000 0.794 112 A CB 0.817 19.786 19.000 -0.051 0.000 1.034 112 A HN 0.468 nan 8.150 nan 0.000 0.491 113 V N -2.093 117.812 119.914 -0.015 0.000 3.074 113 V HA 0.739 4.859 4.120 -0.000 0.000 0.314 113 V C -2.965 173.118 176.094 -0.018 0.000 1.117 113 V CA -2.716 59.585 62.300 0.001 0.000 1.014 113 V CB 1.253 33.081 31.823 0.009 0.000 1.057 113 V HN 0.692 nan 8.190 nan 0.000 0.438 114 P HA 0.127 nan 4.420 nan 0.000 0.270 114 P C 0.217 177.459 177.300 -0.095 0.000 1.227 114 P CA 0.267 63.294 63.100 -0.120 0.000 0.788 114 P CB 0.098 31.642 31.700 -0.261 0.000 0.926 115 T N 0.068 114.550 114.554 -0.119 0.000 2.939 115 T HA -0.041 4.308 4.350 -0.000 0.000 0.312 115 T C 1.445 176.122 174.700 -0.039 0.000 1.064 115 T CA 0.778 62.842 62.100 -0.060 0.000 1.136 115 T CB -0.199 68.614 68.868 -0.092 0.000 1.035 115 T HN 0.481 nan 8.240 nan 0.000 0.538 116 S N 2.716 118.432 115.700 0.027 0.000 2.547 116 S HA 0.013 4.483 4.470 -0.000 0.000 0.235 116 S C 1.008 175.654 174.600 0.077 0.000 0.980 116 S CA 0.357 58.583 58.200 0.044 0.000 0.941 116 S CB 0.003 63.243 63.200 0.067 0.000 0.763 116 S HN 0.803 nan 8.310 nan 0.000 0.532 117 E N 0.728 121.002 120.200 0.125 0.000 2.394 117 E HA 0.226 4.576 4.350 -0.000 0.000 0.191 117 E C 1.071 177.790 176.600 0.197 0.000 1.044 117 E CA -0.230 56.306 56.400 0.227 0.000 0.939 117 E CB 0.131 30.076 29.700 0.408 0.000 1.089 117 E HN 0.386 nan 8.360 nan 0.000 0.456 118 L N 1.884 123.095 121.223 -0.020 0.000 2.043 118 L HA -0.125 4.214 4.340 -0.000 0.000 0.212 118 L C -0.910 175.871 176.870 -0.148 0.000 1.075 118 L CA 2.160 56.859 54.840 -0.236 0.000 0.752 118 L CB -1.112 40.691 42.059 -0.426 0.000 0.891 118 L HN 0.063 nan 8.230 nan 0.000 0.432 119 P HA -0.216 nan 4.420 nan 0.000 0.213 119 P C 1.605 178.940 177.300 0.058 0.000 1.170 119 P CA 2.267 65.378 63.100 0.018 0.000 0.902 119 P CB -0.223 31.482 31.700 0.008 0.000 0.789 120 A N -1.006 121.850 122.820 0.060 0.000 1.908 120 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 120 A C 2.234 179.824 177.584 0.010 0.000 1.181 120 A CA 1.669 53.695 52.037 -0.019 0.000 0.627 120 A CB -1.739 17.217 19.000 -0.074 0.000 0.818 120 A HN 0.260 nan 8.150 nan 0.000 0.445 121 H N -1.683 117.450 119.070 0.105 0.000 2.276 121 H HA -0.068 4.487 4.556 -0.000 0.000 0.301 121 H C 2.131 177.677 175.328 0.362 0.000 1.073 121 H CA 1.904 58.068 56.048 0.194 0.000 1.311 121 H CB -0.471 29.359 29.762 0.113 0.000 1.379 121 H HN 0.640 nan 8.280 nan 0.000 0.494 122 F N 0.872 120.930 119.950 0.180 0.000 2.102 122 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 122 F C 2.709 178.577 175.800 0.113 0.000 1.105 122 F CA 0.205 58.257 58.000 0.087 0.000 1.239 122 F CB -0.165 38.796 39.000 -0.065 0.000 0.991 122 F HN 0.024 nan 8.300 nan 0.000 0.474 123 L N -0.554 120.819 121.223 0.250 0.000 2.042 123 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 123 L C 2.428 179.362 176.870 0.107 0.000 1.076 123 L CA 1.279 56.200 54.840 0.136 0.000 0.749 123 L CB -0.818 41.280 42.059 0.065 0.000 0.893 123 L HN 0.020 nan 8.230 nan 0.000 0.432 124 S N -1.816 113.928 115.700 0.073 0.000 2.402 124 S HA -0.147 4.322 4.470 -0.000 0.000 0.229 124 S C 1.892 176.525 174.600 0.055 0.000 1.021 124 S CA 0.608 58.815 58.200 0.012 0.000 0.974 124 S CB -0.408 62.743 63.200 -0.082 0.000 0.800 124 S HN 0.428 nan 8.310 nan 0.000 0.484 125 H N 0.080 119.244 119.070 0.157 0.000 2.319 125 H HA -0.115 4.440 4.556 -0.000 0.000 0.299 125 H C 2.657 178.062 175.328 0.129 0.000 1.092 125 H CA 1.477 57.638 56.048 0.189 0.000 1.302 125 H CB -0.687 29.252 29.762 0.296 0.000 1.373 125 H HN 0.448 nan 8.280 nan 0.000 0.497 126 C N 1.465 120.914 119.300 0.249 0.000 2.413 126 C HA -0.105 4.355 4.460 -0.000 0.000 0.276 126 C C 2.653 177.703 174.990 0.099 0.000 1.248 126 C CA 1.006 60.112 59.018 0.146 0.000 1.742 126 C CB -0.571 27.244 27.740 0.125 0.000 2.017 126 C HN 0.509 nan 8.230 nan 0.000 0.481 127 E N 0.235 120.483 120.200 0.079 0.000 2.107 127 E HA -0.066 4.283 4.350 -0.000 0.000 0.191 127 E C 2.372 179.001 176.600 0.047 0.000 0.982 127 E CA 0.716 57.145 56.400 0.048 0.000 0.809 127 E CB -0.457 29.258 29.700 0.024 0.000 0.756 127 E HN 0.592 nan 8.360 nan 0.000 0.459 128 R N 0.582 121.117 120.500 0.058 0.000 2.148 128 R HA 0.038 4.377 4.340 -0.000 0.000 0.227 128 R C 2.425 178.768 176.300 0.072 0.000 1.103 128 R CA 0.358 56.491 56.100 0.055 0.000 0.983 128 R CB -0.633 29.695 30.300 0.046 0.000 0.874 128 R HN 0.272 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 -0.298 3.872 4.170 -0.000 0.000 0.242 129 I C 2.213 178.363 176.117 0.055 0.000 1.088 129 I CA 1.506 62.855 61.300 0.082 0.000 1.357 129 I CB -0.178 37.874 38.000 0.087 0.000 1.051 129 I HN 0.117 nan 8.210 nan 0.000 0.409 130 K N 0.734 121.163 120.400 0.048 0.000 2.026 130 K HA -0.110 4.209 4.320 -0.000 0.000 0.208 130 K C 2.169 178.786 176.600 0.028 0.000 1.048 130 K CA 1.520 57.828 56.287 0.034 0.000 0.929 130 K CB -0.275 32.243 32.500 0.029 0.000 0.713 130 K HN 0.293 nan 8.250 nan 0.000 0.439 131 A N 0.992 123.829 122.820 0.028 0.000 2.121 131 A HA -0.093 4.226 4.320 -0.000 0.000 0.218 131 A C 1.863 179.463 177.584 0.027 0.000 1.154 131 A CA 1.795 53.845 52.037 0.021 0.000 0.679 131 A CB -0.390 18.620 19.000 0.016 0.000 0.795 131 A HN 0.465 nan 8.150 nan 0.000 0.458 132 T N -5.001 109.575 114.554 0.036 0.000 3.111 132 T HA 0.166 4.516 4.350 -0.000 0.000 0.284 132 T C 0.190 174.912 174.700 0.036 0.000 0.983 132 T CA 0.226 62.349 62.100 0.039 0.000 0.900 132 T CB -0.308 68.589 68.868 0.049 0.000 1.132 132 T HN 0.399 nan 8.240 nan 0.000 0.531 133 N N 1.685 120.405 118.700 0.033 0.000 2.756 133 N HA -0.175 4.564 4.740 -0.000 0.000 0.248 133 N C 1.102 176.631 175.510 0.031 0.000 1.062 133 N CA 0.931 53.998 53.050 0.028 0.000 0.696 133 N CB -1.763 36.737 38.487 0.023 0.000 0.946 133 N HN 1.104 nan 8.380 nan 0.000 0.548 134 G N -0.709 108.115 108.800 0.039 0.000 2.168 134 G HA2 -0.419 3.540 3.960 -0.000 0.000 0.263 134 G HA3 -0.419 3.540 3.960 -0.000 0.000 0.263 134 G C 1.019 175.948 174.900 0.048 0.000 0.977 134 G CA 1.169 46.294 45.100 0.043 0.000 0.659 134 G HN 0.557 nan 8.290 nan 0.000 0.533 135 K N -0.151 120.279 120.400 0.050 0.000 2.155 135 K HA 0.045 4.365 4.320 -0.000 0.000 0.203 135 K C 0.578 177.222 176.600 0.072 0.000 1.052 135 K CA 0.855 57.173 56.287 0.052 0.000 0.948 135 K CB 0.006 32.535 32.500 0.047 0.000 0.728 135 K HN 0.387 nan 8.250 nan 0.000 0.448 136 D N 0.288 120.741 120.400 0.087 0.000 2.350 136 D HA 0.091 4.731 4.640 -0.000 0.000 0.249 136 D C 0.587 176.985 176.300 0.162 0.000 1.119 136 D CA 0.290 54.358 54.000 0.113 0.000 0.886 136 D CB 1.019 41.879 40.800 0.100 0.000 1.195 136 D HN 0.034 nan 8.370 nan 0.000 0.437 137 R N 0.508 121.126 120.500 0.197 0.000 2.541 137 R HA 0.225 4.565 4.340 -0.000 0.000 0.332 137 R C -0.572 175.981 176.300 0.421 0.000 0.951 137 R CA -0.176 56.086 56.100 0.269 0.000 1.136 137 R CB 1.018 31.426 30.300 0.180 0.000 1.449 137 R HN 0.125 nan 8.270 nan 0.000 0.531 138 V N 2.372 122.475 119.914 0.316 0.000 2.735 138 V HA 0.452 4.572 4.120 -0.000 0.000 0.310 138 V C -0.656 175.514 176.094 0.127 0.000 1.061 138 V CA -0.822 61.673 62.300 0.324 0.000 0.913 138 V CB 2.803 34.772 31.823 0.243 0.000 1.005 138 V HN 0.041 nan 8.190 nan 0.000 0.428 139 I N 4.729 125.378 120.570 0.131 0.000 2.418 139 I HA 0.509 4.679 4.170 -0.000 0.000 0.287 139 I C -0.378 175.839 176.117 0.167 0.000 1.008 139 I CA -0.315 60.987 61.300 0.005 0.000 1.104 139 I CB 1.625 39.517 38.000 -0.180 0.000 1.264 139 I HN 0.660 nan 8.210 nan 0.000 0.438 140 M N 6.705 126.327 119.600 0.036 0.000 2.311 140 M HA 0.423 4.903 4.480 -0.000 0.000 0.325 140 M C -1.573 174.562 176.300 -0.276 0.000 1.061 140 M CA -0.495 54.825 55.300 0.032 0.000 0.957 140 M CB 1.999 34.641 32.600 0.069 0.000 1.646 140 M HN 0.642 nan 8.290 nan 0.000 0.434 141 H N 4.686 123.479 119.070 -0.463 0.000 2.529 141 H HA 0.733 5.289 4.556 -0.001 0.000 0.348 141 H C -1.506 173.563 175.328 -0.431 0.000 1.079 141 H CA -0.649 54.842 56.048 -0.927 0.000 1.198 141 H CB 1.370 30.184 29.762 -1.581 0.000 1.521 141 H HN 0.955 nan 8.280 nan 0.000 0.514 142 C N 3.047 121.827 119.300 -0.868 0.000 3.288 142 C HA 0.425 4.885 4.460 -0.000 0.000 0.318 142 C C -0.478 174.257 174.990 -0.426 0.000 1.356 142 C CA -0.938 57.670 59.018 -0.683 0.000 1.359 142 C CB 1.032 28.626 27.740 -0.243 0.000 1.688 142 C HN 1.037 nan 8.230 nan 0.000 0.467 143 H N 1.324 120.179 119.070 -0.359 0.000 2.680 143 H HA 0.458 5.014 4.556 -0.000 0.000 0.224 143 H C 0.910 176.130 175.328 -0.180 0.000 1.866 143 H CA 0.098 56.044 56.048 -0.170 0.000 1.302 143 H CB 0.241 29.965 29.762 -0.064 0.000 1.709 143 H HN 0.911 nan 8.280 nan 0.000 0.537 144 A N 1.921 124.562 122.820 -0.298 0.000 2.505 144 A HA -0.015 4.305 4.320 -0.000 0.000 0.271 144 A C 1.565 179.017 177.584 -0.220 0.000 1.112 144 A CA -0.191 51.469 52.037 -0.627 0.000 0.781 144 A CB -0.017 18.474 19.000 -0.847 0.000 1.059 144 A HN 0.634 nan 8.150 nan 0.000 0.508 145 T N 2.726 117.257 114.554 -0.039 0.000 2.597 145 T HA -0.207 4.142 4.350 -0.000 0.000 0.267 145 T C 1.784 176.525 174.700 0.067 0.000 1.053 145 T CA 2.050 64.194 62.100 0.073 0.000 1.165 145 T CB -0.327 68.627 68.868 0.143 0.000 0.863 145 T HN 0.781 nan 8.240 nan 0.000 0.427 146 N N 0.911 119.645 118.700 0.057 0.000 2.188 146 N HA -0.013 4.726 4.740 -0.000 0.000 0.184 146 N C 1.816 177.386 175.510 0.099 0.000 1.018 146 N CA 0.672 53.770 53.050 0.080 0.000 0.858 146 N CB -0.388 38.143 38.487 0.073 0.000 0.989 146 N HN 0.133 nan 8.380 nan 0.000 0.426 147 L N 1.897 123.141 121.223 0.036 0.000 2.043 147 L HA -0.087 4.253 4.340 -0.000 0.000 0.212 147 L C 2.239 179.186 176.870 0.127 0.000 1.075 147 L CA 1.138 56.017 54.840 0.067 0.000 0.752 147 L CB -1.015 40.989 42.059 -0.091 0.000 0.891 147 L HN 0.133 nan 8.230 nan 0.000 0.432 148 I N -1.024 119.611 120.570 0.108 0.000 2.179 148 I HA -0.324 3.845 4.170 -0.000 0.000 0.242 148 I C 2.583 178.934 176.117 0.391 0.000 1.088 148 I CA 1.239 62.666 61.300 0.212 0.000 1.357 148 I CB -0.521 37.602 38.000 0.205 0.000 1.051 148 I HN 0.229 nan 8.210 nan 0.000 0.409 149 A N 1.010 124.019 122.820 0.315 0.000 1.892 149 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 149 A C 2.303 180.126 177.584 0.399 0.000 1.188 149 A CA 1.634 53.869 52.037 0.330 0.000 0.631 149 A CB -1.028 18.071 19.000 0.165 0.000 0.822 149 A HN 0.418 nan 8.150 nan 0.000 0.447 150 L N 0.068 121.479 121.223 0.313 0.000 2.131 150 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 150 L C 2.819 179.907 176.870 0.364 0.000 1.092 150 L CA 1.705 56.712 54.840 0.279 0.000 0.759 150 L CB -0.960 41.234 42.059 0.225 0.000 0.903 150 L HN 0.688 nan 8.230 nan 0.000 0.435 151 T N -3.963 110.834 114.554 0.405 0.000 3.077 151 T HA -0.192 4.157 4.350 -0.000 0.000 0.269 151 T C 1.193 175.988 174.700 0.158 0.000 1.146 151 T CA 0.934 63.165 62.100 0.219 0.000 1.091 151 T CB -0.408 68.362 68.868 -0.162 0.000 0.892 151 T HN 0.323 nan 8.240 nan 0.000 0.533 152 Y N -0.660 119.827 120.300 0.310 0.000 2.458 152 Y HA 0.549 5.099 4.550 -0.001 0.000 0.256 152 Y C 1.959 177.945 175.900 0.142 0.000 1.159 152 Y CA -0.529 57.750 58.100 0.298 0.000 1.261 152 Y CB 0.706 39.276 38.460 0.183 0.000 1.119 152 Y HN 0.173 nan 8.280 nan 0.000 0.524 153 V N -1.054 118.995 119.914 0.224 0.000 3.408 153 V HA 0.191 4.311 4.120 -0.000 0.000 0.263 153 V C 0.157 176.212 176.094 -0.064 0.000 1.503 153 V CA 0.093 62.428 62.300 0.060 0.000 1.046 153 V CB 0.719 32.572 31.823 0.049 0.000 0.851 153 V HN -0.020 nan 8.190 nan 0.000 0.435 154 L N 0.490 121.668 121.223 -0.075 0.000 2.352 154 L HA 0.490 4.830 4.340 -0.000 0.000 0.269 154 L C 0.362 177.210 176.870 -0.036 0.000 1.034 154 L CA -0.395 54.335 54.840 -0.183 0.000 0.806 154 L CB 1.508 43.269 42.059 -0.496 0.000 1.244 154 L HN 0.125 nan 8.230 nan 0.000 0.447 155 E N 1.244 121.414 120.200 -0.050 0.000 2.417 155 E HA -0.035 4.315 4.350 -0.000 0.000 0.261 155 E C -0.375 176.297 176.600 0.121 0.000 1.000 155 E CA 0.009 56.423 56.400 0.023 0.000 0.919 155 E CB 0.300 29.998 29.700 -0.003 0.000 0.955 155 E HN 0.463 nan 8.360 nan 0.000 0.455 156 N N 4.532 123.298 118.700 0.110 0.000 2.971 156 N HA 0.003 4.743 4.740 -0.000 0.000 0.294 156 N C -1.209 174.324 175.510 0.038 0.000 1.210 156 N CA -0.023 53.085 53.050 0.098 0.000 1.157 156 N CB 0.223 38.691 38.487 -0.032 0.000 1.450 156 N HN 0.368 nan 8.380 nan 0.000 0.527 157 D N -0.772 119.681 120.400 0.089 0.000 2.757 157 D HA 0.192 4.831 4.640 -0.000 0.000 0.249 157 D C 0.863 177.169 176.300 0.011 0.000 1.168 157 D CA -0.617 53.397 54.000 0.023 0.000 0.870 157 D CB 1.347 42.161 40.800 0.022 0.000 1.411 157 D HN -0.081 nan 8.370 nan 0.000 0.525 158 T N 2.044 116.562 114.554 -0.059 0.000 2.653 158 T HA -0.224 4.125 4.350 -0.000 0.000 0.268 158 T C 1.816 176.463 174.700 -0.089 0.000 1.035 158 T CA 1.943 63.971 62.100 -0.119 0.000 1.154 158 T CB -0.286 68.499 68.868 -0.139 0.000 0.862 158 T HN 0.580 nan 8.240 nan 0.000 0.441 159 A N 0.914 123.703 122.820 -0.053 0.000 1.873 159 A HA -0.020 4.300 4.320 -0.000 0.000 0.215 159 A C 2.670 180.207 177.584 -0.077 0.000 1.186 159 A CA 1.772 53.767 52.037 -0.070 0.000 0.616 159 A CB -0.988 17.995 19.000 -0.028 0.000 0.823 159 A HN 0.478 nan 8.150 nan 0.000 0.442 160 V N -2.732 117.166 119.914 -0.027 0.000 2.548 160 V HA -0.095 4.025 4.120 -0.000 0.000 0.249 160 V C 2.108 178.176 176.094 -0.044 0.000 1.055 160 V CA 2.023 64.300 62.300 -0.038 0.000 1.065 160 V CB -0.755 31.046 31.823 -0.036 0.000 0.681 160 V HN 0.360 nan 8.190 nan 0.000 0.462 161 F N 2.046 121.920 119.950 -0.126 0.000 2.113 161 F HA -0.062 4.464 4.527 -0.000 0.000 0.297 161 F C 2.603 178.292 175.800 -0.185 0.000 1.103 161 F CA 2.466 60.390 58.000 -0.126 0.000 1.248 161 F CB -0.729 38.189 39.000 -0.138 0.000 0.999 161 F HN 0.164 nan 8.300 nan 0.000 0.475 162 T N -0.252 114.260 114.554 -0.070 0.000 2.684 162 T HA -0.292 4.058 4.350 -0.000 0.000 0.267 162 T C 1.974 176.313 174.700 -0.603 0.000 1.036 162 T CA 1.878 63.742 62.100 -0.393 0.000 1.148 162 T CB -0.341 68.165 68.868 -0.604 0.000 0.863 162 T HN 0.113 nan 8.240 nan 0.000 0.436 163 R N 0.945 121.191 120.500 -0.424 0.000 2.081 163 R HA -0.078 4.261 4.340 -0.000 0.000 0.235 163 R C 2.455 178.742 176.300 -0.022 0.000 1.131 163 R CA 1.381 57.358 56.100 -0.206 0.000 0.960 163 R CB -0.468 29.805 30.300 -0.045 0.000 0.856 163 R HN 0.183 nan 8.270 nan 0.000 0.436 164 Q N 0.549 120.322 119.800 -0.044 0.000 2.061 164 Q HA -0.120 4.220 4.340 -0.000 0.000 0.204 164 Q C 2.231 178.269 176.000 0.063 0.000 0.984 164 Q CA 1.823 57.628 55.803 0.004 0.000 0.846 164 Q CB -0.389 28.303 28.738 -0.077 0.000 0.902 164 Q HN 0.437 nan 8.270 nan 0.000 0.421 165 L N -1.313 119.965 121.223 0.091 0.000 2.083 165 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 165 L C 2.217 179.279 176.870 0.320 0.000 1.083 165 L CA 0.780 55.760 54.840 0.232 0.000 0.752 165 L CB -0.499 41.773 42.059 0.355 0.000 0.899 165 L HN 0.293 nan 8.230 nan 0.000 0.433 166 W N 0.871 122.244 121.300 0.122 0.000 2.374 166 W HA -0.131 4.528 4.660 -0.000 0.000 0.288 166 W C 2.459 178.964 176.519 -0.024 0.000 1.218 166 W CA 0.797 58.127 57.345 -0.025 0.000 1.245 166 W CB -0.611 28.829 29.460 -0.033 0.000 1.126 166 W HN 0.280 nan 8.180 nan 0.000 0.545 167 E N -1.200 119.140 120.200 0.233 0.000 2.285 167 E HA -0.036 4.314 4.350 -0.000 0.000 0.194 167 E C 2.328 178.969 176.600 0.069 0.000 0.997 167 E CA 0.892 57.368 56.400 0.126 0.000 0.845 167 E CB -0.530 29.229 29.700 0.099 0.000 0.782 167 E HN 0.177 nan 8.360 nan 0.000 0.491 168 G N 0.164 109.009 108.800 0.074 0.000 2.776 168 G HA2 -0.049 3.910 3.960 -0.000 0.000 0.209 168 G HA3 -0.049 3.910 3.960 -0.000 0.000 0.209 168 G C 0.245 175.168 174.900 0.039 0.000 1.145 168 G CA 0.114 45.234 45.100 0.034 0.000 0.791 168 G HN 0.016 nan 8.290 nan 0.000 0.530 169 S N -2.029 113.699 115.700 0.046 0.000 2.582 169 S HA 0.235 4.705 4.470 -0.000 0.000 0.296 169 S C 0.857 175.445 174.600 -0.021 0.000 1.118 169 S CA -0.502 57.710 58.200 0.019 0.000 0.947 169 S CB 0.968 64.192 63.200 0.040 0.000 1.131 169 S HN 0.080 nan 8.310 nan 0.000 0.453 170 T N 2.543 117.073 114.554 -0.039 0.000 2.649 170 T HA -0.234 4.115 4.350 -0.000 0.000 0.268 170 T C 1.883 176.487 174.700 -0.161 0.000 1.036 170 T CA 2.172 64.223 62.100 -0.082 0.000 1.157 170 T CB -0.327 68.502 68.868 -0.065 0.000 0.861 170 T HN 0.860 nan 8.240 nan 0.000 0.445 171 E N 0.510 120.612 120.200 -0.163 0.000 2.333 171 E HA -0.116 4.234 4.350 -0.000 0.000 0.198 171 E C 2.139 178.552 176.600 -0.312 0.000 1.007 171 E CA 1.016 57.269 56.400 -0.246 0.000 0.845 171 E CB -0.848 28.758 29.700 -0.157 0.000 0.766 171 E HN 0.516 nan 8.360 nan 0.000 0.507 172 C N 1.315 120.437 119.300 -0.297 0.000 2.413 172 C HA -0.134 4.326 4.460 -0.000 0.000 0.276 172 C C 2.497 176.965 174.990 -0.871 0.000 1.248 172 C CA 0.509 59.172 59.018 -0.592 0.000 1.742 172 C CB -1.131 26.389 27.740 -0.367 0.000 2.017 172 C HN 0.551 nan 8.230 nan 0.000 0.481 173 L N 1.231 121.998 121.223 -0.760 0.000 2.042 173 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 173 L C 2.448 178.957 176.870 -0.603 0.000 1.076 173 L CA 2.117 56.321 54.840 -1.059 0.000 0.749 173 L CB -1.125 40.340 42.059 -0.990 0.000 0.893 173 L HN 0.254 nan 8.230 nan 0.000 0.432 174 V N -0.902 118.718 119.914 -0.491 0.000 2.358 174 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 174 V C 2.671 178.629 176.094 -0.227 0.000 1.047 174 V CA 1.365 63.444 62.300 -0.368 0.000 1.035 174 V CB -0.427 31.062 31.823 -0.557 0.000 0.658 174 V HN 0.274 nan 8.190 nan 0.000 0.452 175 V N -0.109 119.662 119.914 -0.239 0.000 2.488 175 V HA -0.035 4.085 4.120 -0.000 0.000 0.246 175 V C 1.037 177.204 176.094 0.122 0.000 1.046 175 V CA 1.476 63.752 62.300 -0.039 0.000 1.053 175 V CB -0.465 31.380 31.823 0.037 0.000 0.679 175 V HN 0.717 nan 8.190 nan 0.000 0.458 176 F N -1.088 118.926 119.950 0.106 0.000 2.622 176 F HA 0.540 5.067 4.527 -0.001 0.000 0.338 176 F C -1.952 174.038 175.800 0.317 0.000 1.334 176 F CA -2.650 55.463 58.000 0.187 0.000 1.179 176 F CB 0.114 39.229 39.000 0.191 0.000 1.471 176 F HN -0.063 nan 8.300 nan 0.000 0.576 177 P HA -0.134 nan 4.420 nan 0.000 0.220 177 P C 0.421 177.970 177.300 0.415 0.000 1.148 177 P CA 1.269 64.477 63.100 0.181 0.000 0.803 177 P CB 0.385 32.097 31.700 0.020 0.000 0.782 178 D N -0.317 120.308 120.400 0.375 0.000 2.349 178 D HA 0.153 4.793 4.640 -0.000 0.000 0.224 178 D C 1.449 178.054 176.300 0.507 0.000 1.029 178 D CA 0.907 55.119 54.000 0.353 0.000 0.879 178 D CB -0.136 40.788 40.800 0.208 0.000 0.906 178 D HN 0.176 nan 8.370 nan 0.000 0.528 179 G N 0.457 109.610 108.800 0.588 0.000 2.750 179 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.228 179 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.228 179 G C -0.396 174.586 174.900 0.137 0.000 1.367 179 G CA -0.222 45.097 45.100 0.365 0.000 0.871 179 G HN 0.564 nan 8.290 nan 0.000 0.560 180 V N 0.236 120.039 119.914 -0.185 0.000 2.487 180 V HA 0.858 4.978 4.120 -0.000 0.000 0.298 180 V C 0.743 176.473 176.094 -0.608 0.000 1.028 180 V CA 0.683 62.759 62.300 -0.372 0.000 0.860 180 V CB 1.347 32.941 31.823 -0.382 0.000 0.991 180 V HN 2.314 nan 8.190 nan 0.000 0.427 181 G N 6.744 115.081 108.800 -0.772 0.000 2.415 181 G HA2 0.572 4.531 3.960 -0.000 0.000 0.269 181 G HA3 0.572 4.531 3.960 -0.000 0.000 0.269 181 G C -0.499 174.175 174.900 -0.376 0.000 1.209 181 G CA -0.598 44.101 45.100 -0.669 0.000 0.835 181 G HN 0.779 nan 8.290 nan 0.000 0.534 182 I N 2.119 122.506 120.570 -0.304 0.000 2.378 182 I HA 0.372 4.542 4.170 -0.000 0.000 0.291 182 I C 0.182 176.187 176.117 -0.188 0.000 0.992 182 I CA -0.726 60.405 61.300 -0.282 0.000 1.154 182 I CB 1.235 39.052 38.000 -0.306 0.000 1.315 182 I HN 0.224 nan 8.210 nan 0.000 0.448 183 L N 6.647 127.766 121.223 -0.173 0.000 2.416 183 L HA 0.489 4.829 4.340 -0.000 0.000 0.262 183 L C -1.932 174.827 176.870 -0.185 0.000 1.093 183 L CA -1.662 53.073 54.840 -0.176 0.000 0.801 183 L CB 1.209 43.127 42.059 -0.236 0.000 1.191 183 L HN 0.370 nan 8.230 nan 0.000 0.459 184 P HA -0.088 nan 4.420 nan 0.000 0.272 184 P C -0.957 176.274 177.300 -0.115 0.000 1.230 184 P CA -0.439 62.605 63.100 -0.093 0.000 0.788 184 P CB 0.377 32.048 31.700 -0.048 0.000 0.949 185 W N 3.055 124.234 121.300 -0.201 0.000 2.223 185 W HA 0.214 4.874 4.660 -0.000 0.000 0.334 185 W C -0.560 175.850 176.519 -0.182 0.000 1.334 185 W CA 0.512 57.750 57.345 -0.179 0.000 1.246 185 W CB 0.101 29.575 29.460 0.023 0.000 1.184 185 W HN 0.226 nan 8.180 nan 0.000 0.563 186 M N 5.182 124.096 119.600 -1.142 0.000 2.631 186 M HA 0.252 4.732 4.480 -0.000 0.000 0.288 186 M C -0.820 174.515 176.300 -1.607 0.000 1.260 186 M CA -1.374 53.307 55.300 -1.032 0.000 0.842 186 M CB 1.677 33.847 32.600 -0.717 0.000 1.743 186 M HN -0.062 nan 8.290 nan 0.000 0.461 187 V N 3.992 123.344 119.914 -0.936 0.000 2.485 187 V HA 0.134 4.254 4.120 -0.000 0.000 0.287 187 V C -1.855 173.928 176.094 -0.518 0.000 1.022 187 V CA -0.728 61.212 62.300 -0.600 0.000 1.067 187 V CB -0.125 31.599 31.823 -0.165 0.000 0.967 187 V HN 0.586 nan 8.190 nan 0.000 0.479 188 P HA 0.267 nan 4.420 nan 0.000 0.274 188 P C 0.701 177.953 177.300 -0.079 0.000 1.246 188 P CA 0.576 63.531 63.100 -0.242 0.000 0.795 188 P CB 0.962 32.736 31.700 0.124 0.000 1.006 189 G N -0.405 108.391 108.800 -0.006 0.000 2.143 189 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.248 189 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.248 189 G C 0.255 175.144 174.900 -0.018 0.000 0.991 189 G CA 0.502 45.626 45.100 0.040 0.000 0.689 189 G HN 0.940 nan 8.290 nan 0.000 0.522 190 T N -3.485 111.019 114.554 -0.083 0.000 2.948 190 T HA 0.633 4.982 4.350 -0.000 0.000 0.285 190 T C 0.748 175.398 174.700 -0.083 0.000 1.019 190 T CA 0.311 62.360 62.100 -0.086 0.000 1.013 190 T CB 1.873 70.666 68.868 -0.125 0.000 1.117 190 T HN -0.107 nan 8.240 nan 0.000 0.533 191 D N 0.119 120.481 120.400 -0.065 0.000 2.178 191 D HA -0.009 4.631 4.640 -0.000 0.000 0.202 191 D C 1.760 178.007 176.300 -0.088 0.000 0.974 191 D CA 0.970 54.936 54.000 -0.056 0.000 0.841 191 D CB 0.051 40.830 40.800 -0.035 0.000 0.953 191 D HN 0.676 nan 8.370 nan 0.000 0.478 192 E N 0.462 120.593 120.200 -0.115 0.000 2.047 192 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 192 E C 2.002 178.479 176.600 -0.205 0.000 0.987 192 E CA 0.407 56.723 56.400 -0.140 0.000 0.799 192 E CB -0.181 29.436 29.700 -0.138 0.000 0.752 192 E HN 0.320 nan 8.360 nan 0.000 0.449 193 I N 0.315 120.712 120.570 -0.287 0.000 2.394 193 I HA -0.132 4.038 4.170 -0.000 0.000 0.251 193 I C 1.986 177.922 176.117 -0.301 0.000 1.136 193 I CA 1.142 62.175 61.300 -0.445 0.000 1.425 193 I CB -0.211 37.343 38.000 -0.744 0.000 1.079 193 I HN 0.200 nan 8.210 nan 0.000 0.425 194 G N -0.178 108.514 108.800 -0.180 0.000 2.421 194 G HA2 -0.321 3.638 3.960 -0.000 0.000 0.216 194 G HA3 -0.321 3.638 3.960 -0.000 0.000 0.216 194 G C 1.473 176.310 174.900 -0.105 0.000 1.171 194 G CA 0.668 45.703 45.100 -0.108 0.000 0.775 194 G HN 0.343 nan 8.290 nan 0.000 0.543 195 Q N 0.179 119.921 119.800 -0.096 0.000 2.061 195 Q HA 0.052 4.392 4.340 -0.000 0.000 0.204 195 Q C 2.885 178.830 176.000 -0.092 0.000 0.984 195 Q CA 1.913 57.671 55.803 -0.075 0.000 0.846 195 Q CB -0.428 28.269 28.738 -0.068 0.000 0.902 195 Q HN 0.435 nan 8.270 nan 0.000 0.421 196 A N -0.740 122.001 122.820 -0.131 0.000 1.933 196 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 196 A C 2.222 179.736 177.584 -0.117 0.000 1.175 196 A CA 1.955 53.912 52.037 -0.134 0.000 0.628 196 A CB -0.897 17.989 19.000 -0.191 0.000 0.814 196 A HN 0.426 nan 8.150 nan 0.000 0.444 197 T N 0.163 114.635 114.554 -0.137 0.000 2.737 197 T HA 0.031 4.381 4.350 -0.000 0.000 0.265 197 T C 2.260 176.889 174.700 -0.119 0.000 1.038 197 T CA 1.468 63.489 62.100 -0.133 0.000 1.144 197 T CB -0.448 68.277 68.868 -0.239 0.000 0.866 197 T HN 0.589 nan 8.240 nan 0.000 0.434 198 A N 1.248 124.007 122.820 -0.102 0.000 1.940 198 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 198 A C 2.324 179.887 177.584 -0.036 0.000 1.176 198 A CA 1.387 53.390 52.037 -0.057 0.000 0.631 198 A CB -0.618 18.365 19.000 -0.029 0.000 0.814 198 A HN 0.412 nan 8.150 nan 0.000 0.446 199 Q N -0.753 119.024 119.800 -0.039 0.000 2.050 199 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 199 Q C 1.882 177.875 176.000 -0.011 0.000 0.980 199 Q CA 1.470 57.258 55.803 -0.026 0.000 0.840 199 Q CB -0.168 28.549 28.738 -0.035 0.000 0.898 199 Q HN 0.656 nan 8.270 nan 0.000 0.424 200 E N -0.083 120.116 120.200 -0.002 0.000 2.204 200 E HA -0.124 4.226 4.350 -0.000 0.000 0.194 200 E C 1.802 178.455 176.600 0.088 0.000 0.989 200 E CA 0.589 57.032 56.400 0.073 0.000 0.824 200 E CB -0.018 29.710 29.700 0.046 0.000 0.756 200 E HN 0.341 nan 8.360 nan 0.000 0.477 201 M N 0.507 120.116 119.600 0.015 0.000 2.549 201 M HA -0.103 4.376 4.480 -0.000 0.000 0.260 201 M C 1.683 177.979 176.300 -0.007 0.000 1.076 201 M CA 1.110 56.415 55.300 0.008 0.000 1.090 201 M CB -0.524 32.064 32.600 -0.020 0.000 1.418 201 M HN 0.106 nan 8.290 nan 0.000 0.486 202 Q N -0.429 119.356 119.800 -0.025 0.000 2.311 202 Q HA -0.094 4.246 4.340 -0.000 0.000 0.203 202 Q C 1.330 177.274 176.000 -0.093 0.000 0.954 202 Q CA 0.914 56.693 55.803 -0.040 0.000 0.885 202 Q CB 0.180 28.897 28.738 -0.035 0.000 0.963 202 Q HN 0.472 nan 8.270 nan 0.000 0.471 203 K N -1.017 119.272 120.400 -0.186 0.000 2.412 203 K HA 0.170 4.489 4.320 -0.000 0.000 0.202 203 K C -0.490 175.748 176.600 -0.603 0.000 1.102 203 K CA 0.114 56.149 56.287 -0.420 0.000 1.027 203 K CB 0.880 33.014 32.500 -0.610 0.000 0.931 203 K HN 0.147 nan 8.250 nan 0.000 0.557 204 H N -1.739 117.339 119.070 0.014 0.000 2.928 204 H HA 0.143 4.698 4.556 -0.000 0.000 0.371 204 H C 0.302 175.635 175.328 0.009 0.000 1.186 204 H CA -0.700 55.361 56.048 0.022 0.000 1.134 204 H CB 1.942 31.698 29.762 -0.009 0.000 1.824 204 H HN -0.076 nan 8.280 nan 0.000 0.554 205 S N 0.666 116.460 115.700 0.157 0.000 2.535 205 S HA 0.190 4.660 4.470 -0.000 0.000 0.214 205 S C -0.001 174.609 174.600 0.016 0.000 0.980 205 S CA -0.006 58.241 58.200 0.078 0.000 0.907 205 S CB 0.364 63.620 63.200 0.094 0.000 0.790 205 S HN 0.186 nan 8.310 nan 0.000 0.510 206 L N 2.202 123.411 121.223 -0.023 0.000 2.362 206 L HA 0.695 5.034 4.340 -0.000 0.000 0.275 206 L C -0.995 175.781 176.870 -0.156 0.000 0.998 206 L CA -0.987 53.766 54.840 -0.145 0.000 0.820 206 L CB 1.898 43.776 42.059 -0.301 0.000 1.270 206 L HN 0.083 nan 8.230 nan 0.000 0.415 207 V N 4.901 124.716 119.914 -0.166 0.000 2.638 207 V HA 0.504 4.624 4.120 -0.000 0.000 0.306 207 V C -0.218 175.748 176.094 -0.215 0.000 1.052 207 V CA -0.692 61.499 62.300 -0.181 0.000 0.885 207 V CB 2.299 34.044 31.823 -0.131 0.000 0.999 207 V HN 0.508 nan 8.190 nan 0.000 0.424 208 L N 3.322 124.397 121.223 -0.246 0.000 2.325 208 L HA 0.520 4.859 4.340 -0.000 0.000 0.279 208 L C -1.197 175.673 176.870 0.000 0.000 1.054 208 L CA -0.362 54.331 54.840 -0.246 0.000 0.804 208 L CB 1.678 43.444 42.059 -0.487 0.000 1.200 208 L HN 0.594 nan 8.230 nan 0.000 0.436 209 W N 3.623 124.759 121.300 -0.274 0.000 2.296 209 W HA 0.394 5.054 4.660 -0.001 0.000 0.316 209 W C -2.166 174.190 176.519 -0.272 0.000 1.022 209 W CA -3.103 54.065 57.345 -0.295 0.000 1.324 209 W CB 0.452 29.721 29.460 -0.319 0.000 1.227 209 W HN 0.160 nan 8.180 nan 0.000 0.409 210 P HA -0.087 nan 4.420 nan 0.000 0.264 210 P C 0.072 177.094 177.300 -0.462 0.000 1.179 210 P CA 0.756 63.467 63.100 -0.648 0.000 0.763 210 P CB 0.122 31.150 31.700 -1.120 0.000 0.806 211 F N -1.778 118.133 119.950 -0.065 0.000 3.069 211 F HA -0.318 4.209 4.527 -0.000 0.000 0.285 211 F C 1.096 177.044 175.800 0.246 0.000 0.827 211 F CA 1.004 59.015 58.000 0.018 0.000 1.108 211 F CB -2.167 36.836 39.000 0.006 0.000 1.252 211 F HN 0.614 nan 8.300 nan 0.000 0.483 212 H N -1.590 117.588 119.070 0.181 0.000 1.997 212 H HA 0.560 5.116 4.556 -0.000 0.000 0.148 212 H C 1.253 176.575 175.328 -0.011 0.000 1.058 212 H CA 0.405 56.524 56.048 0.118 0.000 1.092 212 H CB 1.294 31.217 29.762 0.269 0.000 0.873 212 H HN 0.219 nan 8.280 nan 0.000 0.301 213 G N 0.721 109.688 108.800 0.279 0.000 2.392 213 G HA2 0.343 4.302 3.960 -0.000 0.000 0.260 213 G HA3 0.343 4.302 3.960 -0.000 0.000 0.260 213 G C -1.962 172.905 174.900 -0.054 0.000 1.226 213 G CA 0.073 45.239 45.100 0.110 0.000 0.913 213 G HN 0.401 nan 8.290 nan 0.000 0.483 214 V N -0.709 119.112 119.914 -0.155 0.000 3.040 214 V HA 0.917 5.036 4.120 -0.000 0.000 0.312 214 V C -1.710 174.236 176.094 -0.248 0.000 1.115 214 V CA -0.988 61.170 62.300 -0.236 0.000 0.998 214 V CB 2.004 33.641 31.823 -0.310 0.000 1.042 214 V HN 0.730 nan 8.190 nan 0.000 0.433 215 F N 2.358 122.052 119.950 -0.428 0.000 2.547 215 F HA 0.867 5.394 4.527 -0.001 0.000 0.316 215 F C 0.538 176.166 175.800 -0.286 0.000 1.121 215 F CA -0.071 57.690 58.000 -0.399 0.000 0.911 215 F CB 2.415 41.091 39.000 -0.541 0.000 1.179 215 F HN 0.705 nan 8.300 nan 0.000 0.443 216 G N 0.724 109.465 108.800 -0.099 0.000 2.574 216 G HA2 0.575 4.534 3.960 -0.000 0.000 0.299 216 G HA3 0.575 4.534 3.960 -0.000 0.000 0.299 216 G C -1.712 173.174 174.900 -0.023 0.000 1.298 216 G CA -0.808 44.250 45.100 -0.069 0.000 0.952 216 G HN 0.598 nan 8.290 nan 0.000 0.477 217 S N -1.198 114.503 115.700 0.001 0.000 2.548 217 S HA 0.918 5.388 4.470 -0.000 0.000 0.286 217 S C -0.065 174.569 174.600 0.056 0.000 1.098 217 S CA 0.157 58.367 58.200 0.017 0.000 0.930 217 S CB 1.688 64.889 63.200 0.003 0.000 1.070 217 S HN 1.796 nan 8.310 nan 0.000 0.480 218 G N 2.466 111.316 108.800 0.083 0.000 2.523 218 G HA2 0.505 4.465 3.960 -0.000 0.000 0.291 218 G HA3 0.505 4.465 3.960 -0.000 0.000 0.291 218 G C -2.878 172.091 174.900 0.116 0.000 1.450 218 G CA -0.875 44.285 45.100 0.100 0.000 0.790 218 G HN 0.404 nan 8.290 nan 0.000 0.496 219 P HA 0.059 nan 4.420 nan 0.000 0.219 219 P C 0.980 178.351 177.300 0.119 0.000 1.150 219 P CA 1.624 64.785 63.100 0.102 0.000 0.814 219 P CB 0.147 31.893 31.700 0.076 0.000 0.787 220 T N -4.948 109.683 114.554 0.127 0.000 2.865 220 T HA 0.366 4.716 4.350 -0.000 0.000 0.294 220 T C 0.788 175.595 174.700 0.178 0.000 1.119 220 T CA -0.845 61.345 62.100 0.149 0.000 1.007 220 T CB 0.803 69.734 68.868 0.107 0.000 1.225 220 T HN -0.314 nan 8.240 nan 0.000 0.515 221 L N 1.015 122.362 121.223 0.207 0.000 2.013 221 L HA -0.035 4.305 4.340 -0.000 0.000 0.212 221 L C 2.202 179.192 176.870 0.201 0.000 1.073 221 L CA 1.912 56.877 54.840 0.209 0.000 0.753 221 L CB -1.409 40.772 42.059 0.204 0.000 0.890 221 L HN 0.771 nan 8.230 nan 0.000 0.432 222 D N -0.672 119.820 120.400 0.154 0.000 2.117 222 D HA -0.158 4.481 4.640 -0.000 0.000 0.197 222 D C 2.122 178.540 176.300 0.197 0.000 0.987 222 D CA 1.038 55.124 54.000 0.144 0.000 0.829 222 D CB 0.085 40.936 40.800 0.085 0.000 0.961 222 D HN 0.437 nan 8.370 nan 0.000 0.460 223 E N 0.068 120.366 120.200 0.163 0.000 2.107 223 E HA -0.067 4.282 4.350 -0.000 0.000 0.191 223 E C 2.057 178.762 176.600 0.175 0.000 0.982 223 E CA 0.832 57.326 56.400 0.155 0.000 0.809 223 E CB -0.364 29.409 29.700 0.121 0.000 0.756 223 E HN 0.267 nan 8.360 nan 0.000 0.459 224 T N 1.456 116.119 114.554 0.182 0.000 2.777 224 T HA -0.119 4.230 4.350 -0.000 0.000 0.266 224 T C 1.621 176.437 174.700 0.194 0.000 1.040 224 T CA 0.941 63.137 62.100 0.159 0.000 1.141 224 T CB -0.444 68.517 68.868 0.156 0.000 0.868 224 T HN 0.155 nan 8.240 nan 0.000 0.444 225 F N 2.034 122.057 119.950 0.123 0.000 2.102 225 F HA 0.023 4.550 4.527 -0.000 0.000 0.298 225 F C 2.459 178.360 175.800 0.168 0.000 1.105 225 F CA 1.336 59.435 58.000 0.165 0.000 1.239 225 F CB -0.641 38.458 39.000 0.165 0.000 0.991 225 F HN 0.192 nan 8.300 nan 0.000 0.474 226 G N 0.549 109.608 108.800 0.432 0.000 2.450 226 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.220 226 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.220 226 G C 1.523 176.528 174.900 0.175 0.000 1.130 226 G CA 1.070 46.352 45.100 0.304 0.000 0.760 226 G HN 0.450 nan 8.290 nan 0.000 0.557 227 L N 0.545 121.849 121.223 0.134 0.000 2.027 227 L HA 0.149 4.489 4.340 -0.000 0.000 0.206 227 L C 2.642 179.510 176.870 -0.003 0.000 1.074 227 L CA 1.340 56.243 54.840 0.104 0.000 0.745 227 L CB -0.400 41.711 42.059 0.086 0.000 0.898 227 L HN 0.240 nan 8.230 nan 0.000 0.433 228 I N -0.179 120.329 120.570 -0.103 0.000 2.226 228 I HA -0.261 3.908 4.170 -0.000 0.000 0.245 228 I C 2.160 178.118 176.117 -0.266 0.000 1.100 228 I CA 1.545 62.681 61.300 -0.273 0.000 1.374 228 I CB -0.533 37.227 38.000 -0.400 0.000 1.057 228 I HN 0.350 nan 8.210 nan 0.000 0.413 229 D N 0.600 120.927 120.400 -0.122 0.000 2.149 229 D HA -0.159 4.481 4.640 -0.000 0.000 0.198 229 D C 2.104 178.466 176.300 0.102 0.000 0.990 229 D CA 1.484 55.538 54.000 0.089 0.000 0.839 229 D CB 0.050 40.996 40.800 0.243 0.000 0.948 229 D HN 0.190 nan 8.370 nan 0.000 0.460 230 T N -0.357 114.270 114.554 0.121 0.000 2.737 230 T HA -0.083 4.266 4.350 -0.000 0.000 0.265 230 T C 1.945 176.775 174.700 0.217 0.000 1.038 230 T CA 1.624 63.837 62.100 0.190 0.000 1.144 230 T CB -0.500 68.526 68.868 0.264 0.000 0.866 230 T HN 0.232 nan 8.240 nan 0.000 0.434 231 A N 1.464 124.370 122.820 0.145 0.000 1.908 231 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 231 A C 2.177 179.755 177.584 -0.009 0.000 1.181 231 A CA 2.064 54.111 52.037 0.017 0.000 0.627 231 A CB -0.591 18.194 19.000 -0.357 0.000 0.818 231 A HN 0.510 nan 8.150 nan 0.000 0.445 232 E N -0.015 120.128 120.200 -0.096 0.000 2.208 232 E HA -0.157 4.192 4.350 -0.000 0.000 0.193 232 E C 1.853 178.481 176.600 0.047 0.000 0.988 232 E CA 1.524 57.870 56.400 -0.091 0.000 0.828 232 E CB -0.097 29.426 29.700 -0.296 0.000 0.763 232 E HN 0.450 nan 8.360 nan 0.000 0.478 233 K N -0.081 120.375 120.400 0.094 0.000 2.103 233 K HA 0.032 4.352 4.320 -0.000 0.000 0.204 233 K C 2.138 178.789 176.600 0.085 0.000 1.052 233 K CA 1.532 57.884 56.287 0.108 0.000 0.945 233 K CB -0.816 31.755 32.500 0.118 0.000 0.722 233 K HN 0.080 nan 8.250 nan 0.000 0.443 234 S N -0.380 115.384 115.700 0.107 0.000 2.368 234 S HA -0.055 4.415 4.470 -0.000 0.000 0.224 234 S C 1.955 176.594 174.600 0.066 0.000 1.029 234 S CA 1.258 59.520 58.200 0.102 0.000 0.988 234 S CB -0.570 62.742 63.200 0.187 0.000 0.838 234 S HN 0.458 nan 8.310 nan 0.000 0.462 235 A N 1.008 123.873 122.820 0.075 0.000 1.908 235 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 235 A C 2.164 179.773 177.584 0.042 0.000 1.181 235 A CA 1.972 54.048 52.037 0.066 0.000 0.627 235 A CB -1.045 18.001 19.000 0.077 0.000 0.818 235 A HN 0.738 nan 8.150 nan 0.000 0.445 236 Q N -0.258 119.571 119.800 0.049 0.000 2.096 236 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 236 Q C 1.978 177.983 176.000 0.008 0.000 0.982 236 Q CA 2.166 57.995 55.803 0.044 0.000 0.850 236 Q CB -0.260 28.519 28.738 0.068 0.000 0.901 236 Q HN 0.420 nan 8.270 nan 0.000 0.422 237 V N 1.148 121.060 119.914 -0.003 0.000 2.295 237 V HA -0.300 3.820 4.120 -0.000 0.000 0.246 237 V C 2.386 178.405 176.094 -0.124 0.000 1.049 237 V CA 1.735 64.009 62.300 -0.043 0.000 1.024 237 V CB -0.604 31.202 31.823 -0.029 0.000 0.648 237 V HN 0.399 nan 8.190 nan 0.000 0.447 238 L N -0.397 120.730 121.223 -0.159 0.000 2.012 238 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 238 L C 2.487 179.130 176.870 -0.378 0.000 1.073 238 L CA 1.254 55.854 54.840 -0.399 0.000 0.748 238 L CB -0.844 41.029 42.059 -0.309 0.000 0.891 238 L HN 0.193 nan 8.230 nan 0.000 0.431 239 V N -0.089 119.771 119.914 -0.090 0.000 2.407 239 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 239 V C 2.490 178.577 176.094 -0.011 0.000 1.055 239 V CA 1.776 64.091 62.300 0.025 0.000 1.049 239 V CB -0.532 31.332 31.823 0.068 0.000 0.662 239 V HN 0.423 nan 8.190 nan 0.000 0.455 240 K N -0.441 119.929 120.400 -0.049 0.000 2.025 240 K HA -0.095 4.224 4.320 -0.000 0.000 0.207 240 K C 2.065 178.628 176.600 -0.061 0.000 1.049 240 K CA 1.254 57.520 56.287 -0.034 0.000 0.933 240 K CB -0.374 32.109 32.500 -0.029 0.000 0.714 240 K HN 0.301 nan 8.250 nan 0.000 0.438 241 V N 0.767 120.586 119.914 -0.158 0.000 2.295 241 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 241 V C 1.913 177.949 176.094 -0.097 0.000 1.049 241 V CA 1.712 63.908 62.300 -0.174 0.000 1.024 241 V CB -0.626 31.021 31.823 -0.294 0.000 0.648 241 V HN 0.311 nan 8.190 nan 0.000 0.447 242 Y N 0.163 120.462 120.300 -0.001 0.000 2.274 242 Y HA -0.183 4.367 4.550 -0.000 0.000 0.290 242 Y C 2.755 178.654 175.900 -0.000 0.000 1.145 242 Y CA 0.974 59.072 58.100 -0.004 0.000 1.203 242 Y CB -0.282 38.173 38.460 -0.008 0.000 0.984 242 Y HN 0.195 nan 8.280 nan 0.000 0.533 243 S N -0.128 115.650 115.700 0.130 0.000 2.474 243 S HA -0.100 4.369 4.470 -0.000 0.000 0.235 243 S C 1.496 176.127 174.600 0.052 0.000 0.997 243 S CA 0.924 59.169 58.200 0.076 0.000 0.949 243 S CB -0.200 63.029 63.200 0.049 0.000 0.766 243 S HN 0.439 nan 8.310 nan 0.000 0.517 244 M N 0.337 119.963 119.600 0.042 0.000 2.453 244 M HA 0.213 4.692 4.480 -0.000 0.000 0.239 244 M C 1.366 177.689 176.300 0.039 0.000 1.151 244 M CA 0.229 55.546 55.300 0.029 0.000 0.989 244 M CB 0.526 33.132 32.600 0.010 0.000 1.548 244 M HN 0.465 nan 8.290 nan 0.000 0.479 245 G N 0.100 108.938 108.800 0.063 0.000 2.201 245 G HA2 -0.040 3.919 3.960 -0.000 0.000 0.212 245 G HA3 -0.040 3.919 3.960 -0.000 0.000 0.212 245 G C 0.355 175.309 174.900 0.090 0.000 0.994 245 G CA -0.338 44.800 45.100 0.062 0.000 0.644 245 G HN 0.892 nan 8.290 nan 0.000 0.508 246 G N -0.881 107.996 108.800 0.128 0.000 2.497 246 G HA2 0.284 4.244 3.960 -0.000 0.000 0.686 246 G HA3 0.284 4.244 3.960 -0.000 0.000 0.686 246 G C -0.117 174.839 174.900 0.093 0.000 1.288 246 G CA -0.128 45.083 45.100 0.185 0.000 0.899 246 G HN 1.001 nan 8.290 nan 0.000 0.608 247 M N 0.986 120.648 119.600 0.103 0.000 2.246 247 M HA 0.205 4.684 4.480 -0.000 0.000 0.350 247 M C 1.615 177.939 176.300 0.040 0.000 1.406 247 M CA 0.578 55.906 55.300 0.046 0.000 1.089 247 M CB 0.904 33.537 32.600 0.055 0.000 1.782 247 M HN 0.714 nan 8.290 nan 0.000 0.457 248 K N 2.888 123.302 120.400 0.024 0.000 2.354 248 K HA 0.081 4.401 4.320 -0.000 0.000 0.194 248 K C 0.054 176.665 176.600 0.019 0.000 1.045 248 K CA 0.429 56.729 56.287 0.022 0.000 1.026 248 K CB 0.705 33.216 32.500 0.018 0.000 0.866 248 K HN 0.726 nan 8.250 nan 0.000 0.530 249 Q N -0.069 119.741 119.800 0.017 0.000 2.534 249 Q HA 0.378 4.717 4.340 -0.000 0.000 0.290 249 Q C -1.266 174.744 176.000 0.016 0.000 0.991 249 Q CA -0.737 55.076 55.803 0.016 0.000 0.783 249 Q CB 1.903 30.648 28.738 0.013 0.000 1.470 249 Q HN 0.018 nan 8.270 nan 0.000 0.406 250 T N -0.644 113.922 114.554 0.020 0.000 2.700 250 T HA 0.481 4.831 4.350 -0.000 0.000 0.307 250 T C -1.166 173.550 174.700 0.027 0.000 1.580 250 T CA -0.699 61.415 62.100 0.022 0.000 0.992 250 T CB 0.980 69.867 68.868 0.032 0.000 1.577 250 T HN 0.557 nan 8.240 nan 0.000 0.496 251 I N 3.622 124.211 120.570 0.033 0.000 2.517 251 I HA 0.250 4.419 4.170 -0.000 0.000 0.285 251 I C 1.232 177.377 176.117 0.046 0.000 1.106 251 I CA -0.167 61.154 61.300 0.034 0.000 1.402 251 I CB 0.928 38.949 38.000 0.034 0.000 1.399 251 I HN 0.674 nan 8.210 nan 0.000 0.535 252 S N 6.595 122.318 115.700 0.037 0.000 2.669 252 S HA 0.295 4.765 4.470 -0.000 0.000 0.270 252 S C 1.186 175.816 174.600 0.051 0.000 1.225 252 S CA -0.679 57.547 58.200 0.043 0.000 0.991 252 S CB 1.607 64.826 63.200 0.031 0.000 0.987 252 S HN 0.711 nan 8.310 nan 0.000 0.552 253 R N 0.466 121.001 120.500 0.058 0.000 2.091 253 R HA -0.167 4.173 4.340 -0.000 0.000 0.238 253 R C 2.232 178.555 176.300 0.039 0.000 1.136 253 R CA 2.004 58.142 56.100 0.064 0.000 0.959 253 R CB -0.595 29.744 30.300 0.065 0.000 0.856 253 R HN 0.951 nan 8.270 nan 0.000 0.437 254 E N 0.332 120.550 120.200 0.029 0.000 2.077 254 E HA -0.216 4.133 4.350 -0.000 0.000 0.193 254 E C 1.636 178.241 176.600 0.009 0.000 0.989 254 E CA 1.546 57.956 56.400 0.018 0.000 0.800 254 E CB 0.078 29.787 29.700 0.016 0.000 0.746 254 E HN 0.458 nan 8.360 nan 0.000 0.452 255 E N 0.383 120.589 120.200 0.010 0.000 2.077 255 E HA -0.179 4.170 4.350 -0.000 0.000 0.193 255 E C 2.302 178.891 176.600 -0.018 0.000 0.989 255 E CA 1.014 57.414 56.400 0.001 0.000 0.800 255 E CB -0.074 29.630 29.700 0.006 0.000 0.746 255 E HN 0.305 nan 8.360 nan 0.000 0.452 256 L N 0.615 121.824 121.223 -0.023 0.000 2.042 256 L HA -0.220 4.119 4.340 -0.000 0.000 0.210 256 L C 2.425 179.237 176.870 -0.096 0.000 1.076 256 L CA 1.028 55.818 54.840 -0.083 0.000 0.749 256 L CB -0.384 41.644 42.059 -0.051 0.000 0.893 256 L HN 0.169 nan 8.230 nan 0.000 0.432 257 I N -0.246 120.298 120.570 -0.043 0.000 2.179 257 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 257 I C 2.791 178.891 176.117 -0.028 0.000 1.088 257 I CA 1.202 62.482 61.300 -0.034 0.000 1.357 257 I CB -0.455 37.542 38.000 -0.006 0.000 1.051 257 I HN 0.184 nan 8.210 nan 0.000 0.409 258 A N 0.504 123.315 122.820 -0.016 0.000 1.940 258 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 258 A C 2.257 179.846 177.584 0.007 0.000 1.176 258 A CA 1.587 53.620 52.037 -0.007 0.000 0.631 258 A CB -0.803 18.196 19.000 -0.002 0.000 0.814 258 A HN 0.388 nan 8.150 nan 0.000 0.446 259 L N -0.011 121.218 121.223 0.009 0.000 2.017 259 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 259 L C 2.449 179.371 176.870 0.087 0.000 1.073 259 L CA 2.354 57.232 54.840 0.063 0.000 0.745 259 L CB -0.991 41.043 42.059 -0.041 0.000 0.894 259 L HN 0.304 nan 8.230 nan 0.000 0.432 260 G N -1.100 107.681 108.800 -0.032 0.000 2.422 260 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 260 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 260 G C 1.713 176.620 174.900 0.012 0.000 1.146 260 G CA 0.716 45.793 45.100 -0.039 0.000 0.769 260 G HN 0.349 nan 8.290 nan 0.000 0.547 261 K N -0.001 120.397 120.400 -0.004 0.000 2.002 261 K HA -0.099 4.221 4.320 -0.000 0.000 0.209 261 K C 2.606 179.180 176.600 -0.043 0.000 1.048 261 K CA 1.323 57.599 56.287 -0.018 0.000 0.930 261 K CB -0.125 32.360 32.500 -0.024 0.000 0.714 261 K HN 0.173 nan 8.250 nan 0.000 0.438 262 R N 0.423 120.891 120.500 -0.054 0.000 2.120 262 R HA -0.098 4.242 4.340 -0.000 0.000 0.234 262 R C 1.312 177.373 176.300 -0.398 0.000 1.123 262 R CA 1.477 57.438 56.100 -0.231 0.000 0.975 262 R CB -0.248 29.883 30.300 -0.283 0.000 0.866 262 R HN 0.076 nan 8.270 nan 0.000 0.446 263 F N -0.118 119.796 119.950 -0.060 0.000 2.660 263 F HA 0.367 4.893 4.527 -0.000 0.000 0.302 263 F C 1.200 176.972 175.800 -0.047 0.000 1.103 263 F CA 0.323 58.290 58.000 -0.055 0.000 1.340 263 F CB 0.636 39.594 39.000 -0.071 0.000 1.048 263 F HN 0.247 nan 8.300 nan 0.000 0.551 264 G N 1.584 110.410 108.800 0.042 0.000 2.314 264 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.292 264 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.292 264 G C -0.496 174.426 174.900 0.038 0.000 1.059 264 G CA 0.217 45.330 45.100 0.022 0.000 0.982 264 G HN 0.242 nan 8.290 nan 0.000 0.505 265 V N -0.083 119.851 119.914 0.033 0.000 2.789 265 V HA 0.851 4.971 4.120 -0.000 0.000 0.311 265 V C 0.382 176.471 176.094 -0.008 0.000 1.073 265 V CA 0.073 62.381 62.300 0.014 0.000 0.921 265 V CB 2.414 34.241 31.823 0.007 0.000 1.009 265 V HN 0.891 nan 8.190 nan 0.000 0.426 266 T N 5.667 120.225 114.554 0.007 0.000 2.801 266 T HA 0.564 4.914 4.350 -0.000 0.000 0.306 266 T C -2.606 172.113 174.700 0.032 0.000 1.020 266 T CA -1.765 60.343 62.100 0.013 0.000 0.948 266 T CB 1.246 70.129 68.868 0.025 0.000 0.962 266 T HN 0.439 nan 8.240 nan 0.000 0.465 267 P HA 0.157 nan 4.420 nan 0.000 0.268 267 P C 0.017 177.477 177.300 0.266 0.000 1.204 267 P CA -0.728 62.392 63.100 0.033 0.000 0.768 267 P CB 0.297 31.890 31.700 -0.179 0.000 0.842 268 L N 2.996 124.517 121.223 0.496 0.000 2.700 268 L HA -0.014 4.326 4.340 -0.000 0.000 0.276 268 L C 1.498 178.553 176.870 0.309 0.000 1.200 268 L CA 0.525 55.586 54.840 0.368 0.000 0.951 268 L CB -0.424 41.851 42.059 0.359 0.000 1.226 268 L HN 0.569 nan 8.230 nan 0.000 0.489 269 A N 3.329 126.260 122.820 0.186 0.000 1.908 269 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 269 A C 2.169 179.830 177.584 0.128 0.000 1.181 269 A CA 2.086 54.210 52.037 0.145 0.000 0.627 269 A CB -0.952 18.105 19.000 0.095 0.000 0.818 269 A HN 0.989 nan 8.150 nan 0.000 0.445 270 S N 0.381 116.142 115.700 0.102 0.000 2.383 270 S HA -0.048 4.422 4.470 -0.000 0.000 0.229 270 S C 2.057 176.690 174.600 0.054 0.000 1.030 270 S CA 1.411 59.651 58.200 0.066 0.000 1.002 270 S CB -0.730 62.498 63.200 0.047 0.000 0.829 270 S HN 0.939 nan 8.310 nan 0.000 0.467 271 A N 1.331 124.175 122.820 0.040 0.000 1.968 271 A HA 0.299 4.619 4.320 -0.000 0.000 0.217 271 A C 2.209 179.880 177.584 0.145 0.000 1.169 271 A CA 0.734 52.746 52.037 -0.041 0.000 0.638 271 A CB -0.599 18.136 19.000 -0.440 0.000 0.812 271 A HN 0.494 nan 8.150 nan 0.000 0.446 272 L N -0.880 120.518 121.223 0.293 0.000 2.156 272 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 272 L C 2.945 179.908 176.870 0.154 0.000 1.095 272 L CA 1.094 56.107 54.840 0.288 0.000 0.770 272 L CB -0.484 41.727 42.059 0.254 0.000 0.914 272 L HN 0.469 nan 8.230 nan 0.000 0.439 273 A N -0.085 122.804 122.820 0.115 0.000 1.972 273 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 273 A C 1.253 178.876 177.584 0.065 0.000 1.169 273 A CA 0.628 52.711 52.037 0.077 0.000 0.635 273 A CB -0.375 18.661 19.000 0.060 0.000 0.810 273 A HN 0.217 nan 8.150 nan 0.000 0.446 274 L N 0.000 121.260 121.223 0.062 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 0.046 0.000 0.813 274 L CB 0.000 42.079 42.059 0.034 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502