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_B 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 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.036 0.000 0.988 1 M CB 0.000 32.559 32.600 -0.068 0.000 1.302 2 Q N 2.977 122.779 119.800 0.004 0.000 2.330 2 Q HA 0.110 4.449 4.340 -0.001 0.000 0.279 2 Q C -0.624 175.441 176.000 0.108 0.000 1.024 2 Q CA 0.156 55.988 55.803 0.048 0.000 0.900 2 Q CB 0.567 29.346 28.738 0.068 0.000 1.221 2 Q HN 0.747 nan 8.270 nan 0.000 0.396 3 N N 3.899 122.634 118.700 0.058 0.000 2.518 3 N HA -0.057 4.683 4.740 -0.001 0.000 0.266 3 N C 0.984 176.440 175.510 -0.090 0.000 1.196 3 N CA 0.152 53.216 53.050 0.023 0.000 0.947 3 N CB 0.611 39.100 38.487 0.003 0.000 1.098 3 N HN 0.844 nan 8.380 nan 0.000 0.450 4 I N 2.662 123.085 120.570 -0.245 0.000 2.502 4 I HA -0.319 3.850 4.170 -0.001 0.000 0.258 4 I C 2.010 177.630 176.117 -0.828 0.000 1.172 4 I CA 1.493 62.286 61.300 -0.846 0.000 1.430 4 I CB -0.092 37.346 38.000 -0.937 0.000 1.086 4 I HN 0.735 nan 8.210 nan 0.000 0.440 5 T N -1.944 112.340 114.554 -0.450 0.000 2.929 5 T HA -0.164 4.185 4.350 -0.001 0.000 0.271 5 T C 1.564 176.076 174.700 -0.314 0.000 1.085 5 T CA 0.830 62.745 62.100 -0.307 0.000 1.125 5 T CB -0.180 68.648 68.868 -0.067 0.000 0.874 5 T HN 0.360 nan 8.240 nan 0.000 0.494 6 Q N 1.868 121.491 119.800 -0.294 0.000 2.319 6 Q HA 0.251 4.590 4.340 -0.001 0.000 0.202 6 Q C 1.195 177.026 176.000 -0.280 0.000 0.896 6 Q CA 0.119 55.796 55.803 -0.210 0.000 0.942 6 Q CB 0.236 28.918 28.738 -0.094 0.000 1.083 6 Q HN 0.815 nan 8.270 nan 0.000 0.510 7 S N 0.323 115.674 115.700 -0.582 0.000 2.580 7 S HA 0.008 4.478 4.470 -0.001 0.000 0.266 7 S C 1.232 175.480 174.600 -0.587 0.000 1.354 7 S CA -0.563 57.184 58.200 -0.755 0.000 1.008 7 S CB 0.361 62.499 63.200 -1.769 0.000 0.898 7 S HN 0.575 nan 8.310 nan 0.000 0.555 8 W N 2.041 123.096 121.300 -0.408 0.000 2.358 8 W HA -0.167 4.493 4.660 -0.001 0.000 0.303 8 W C 1.456 177.864 176.519 -0.185 0.000 1.208 8 W CA 1.123 58.354 57.345 -0.189 0.000 1.274 8 W CB -1.096 28.362 29.460 -0.004 0.000 1.138 8 W HN 0.811 nan 8.180 nan 0.000 0.515 9 F N 0.779 120.069 119.950 -1.101 0.000 2.234 9 F HA 0.048 4.574 4.527 -0.001 0.000 0.296 9 F C 2.194 177.697 175.800 -0.494 0.000 1.089 9 F CA 0.964 58.305 58.000 -1.098 0.000 1.343 9 F CB -1.614 36.465 39.000 -1.535 0.000 1.040 9 F HN -0.247 nan 8.300 nan 0.000 0.498 10 V N 0.715 120.137 119.914 -0.820 0.000 2.358 10 V HA -0.204 3.915 4.120 -0.001 0.000 0.246 10 V C 2.609 178.554 176.094 -0.247 0.000 1.047 10 V CA 1.700 63.758 62.300 -0.402 0.000 1.035 10 V CB -0.739 30.789 31.823 -0.491 0.000 0.658 10 V HN 0.339 nan 8.190 nan 0.000 0.452 11 Q N 0.379 120.023 119.800 -0.261 0.000 2.124 11 Q HA -0.147 4.193 4.340 -0.001 0.000 0.202 11 Q C 2.392 178.360 176.000 -0.053 0.000 0.977 11 Q CA 1.939 57.667 55.803 -0.124 0.000 0.850 11 Q CB -0.817 27.865 28.738 -0.093 0.000 0.901 11 Q HN 0.684 nan 8.270 nan 0.000 0.429 12 G N 0.279 109.075 108.800 -0.006 0.000 2.408 12 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.217 12 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.217 12 G C 1.462 176.373 174.900 0.019 0.000 1.150 12 G CA 0.471 45.612 45.100 0.068 0.000 0.776 12 G HN 0.162 nan 8.290 nan 0.000 0.542 13 M N 0.322 119.913 119.600 -0.015 0.000 2.132 13 M HA 0.089 4.569 4.480 -0.001 0.000 0.263 13 M C 2.637 178.890 176.300 -0.079 0.000 1.065 13 M CA 0.901 56.179 55.300 -0.037 0.000 1.122 13 M CB -0.872 31.712 32.600 -0.027 0.000 1.365 13 M HN 0.220 nan 8.290 nan 0.000 0.411 14 I N 0.101 120.629 120.570 -0.071 0.000 2.163 14 I HA -0.350 3.820 4.170 -0.001 0.000 0.243 14 I C 2.659 178.735 176.117 -0.069 0.000 1.085 14 I CA 1.410 62.667 61.300 -0.072 0.000 1.347 14 I CB -0.489 37.475 38.000 -0.059 0.000 1.044 14 I HN 0.346 nan 8.210 nan 0.000 0.408 15 K N 1.237 121.600 120.400 -0.062 0.000 2.026 15 K HA -0.186 4.133 4.320 -0.001 0.000 0.208 15 K C 2.215 178.747 176.600 -0.115 0.000 1.048 15 K CA 1.559 57.799 56.287 -0.078 0.000 0.929 15 K CB -0.105 32.352 32.500 -0.072 0.000 0.713 15 K HN 0.287 nan 8.250 nan 0.000 0.439 16 A N 0.844 123.610 122.820 -0.091 0.000 1.873 16 A HA -0.146 4.173 4.320 -0.001 0.000 0.215 16 A C 2.216 179.807 177.584 0.012 0.000 1.186 16 A CA 2.312 54.317 52.037 -0.053 0.000 0.616 16 A CB -1.170 17.868 19.000 0.064 0.000 0.823 16 A HN 0.644 nan 8.150 nan 0.000 0.442 17 T N -3.071 111.395 114.554 -0.147 0.000 2.821 17 T HA -0.114 4.236 4.350 -0.001 0.000 0.267 17 T C 1.782 176.518 174.700 0.059 0.000 1.046 17 T CA 1.982 63.885 62.100 -0.328 0.000 1.139 17 T CB -0.964 67.437 68.868 -0.778 0.000 0.871 17 T HN 0.331 nan 8.240 nan 0.000 0.454 18 T N 1.947 116.526 114.554 0.042 0.000 2.777 18 T HA -0.067 4.283 4.350 -0.001 0.000 0.266 18 T C 1.673 176.468 174.700 0.158 0.000 1.040 18 T CA 1.354 63.536 62.100 0.137 0.000 1.141 18 T CB -0.510 68.391 68.868 0.055 0.000 0.868 18 T HN 0.377 nan 8.240 nan 0.000 0.444 19 D N 1.468 121.889 120.400 0.034 0.000 2.117 19 D HA 0.016 4.655 4.640 -0.001 0.000 0.197 19 D C 2.353 178.710 176.300 0.096 0.000 0.987 19 D CA 1.209 55.184 54.000 -0.041 0.000 0.829 19 D CB -0.460 40.107 40.800 -0.389 0.000 0.961 19 D HN 0.399 nan 8.370 nan 0.000 0.460 20 A N 0.905 123.930 122.820 0.342 0.000 1.930 20 A HA -0.150 4.170 4.320 -0.001 0.000 0.217 20 A C 2.122 179.810 177.584 0.173 0.000 1.175 20 A CA 1.096 53.329 52.037 0.328 0.000 0.627 20 A CB -1.135 18.293 19.000 0.714 0.000 0.815 20 A HN 0.508 nan 8.150 nan 0.000 0.443 21 W N 0.850 122.241 121.300 0.152 0.000 2.355 21 W HA -0.180 4.479 4.660 -0.001 0.000 0.309 21 W C 1.434 177.927 176.519 -0.043 0.000 1.206 21 W CA 1.652 59.042 57.345 0.074 0.000 1.284 21 W CB -0.448 29.084 29.460 0.121 0.000 1.145 21 W HN 0.286 nan 8.180 nan 0.000 0.502 22 L N 1.235 122.300 121.223 -0.263 0.000 2.191 22 L HA -0.232 4.107 4.340 -0.001 0.000 0.212 22 L C 2.572 179.160 176.870 -0.470 0.000 1.103 22 L CA 1.182 55.774 54.840 -0.413 0.000 0.769 22 L CB -0.782 41.185 42.059 -0.155 0.000 0.908 22 L HN -0.167 nan 8.230 nan 0.000 0.438 23 K N 0.215 120.282 120.400 -0.555 0.000 2.365 23 K HA 0.031 4.350 4.320 -0.001 0.000 0.199 23 K C 1.339 177.548 176.600 -0.653 0.000 1.045 23 K CA 0.909 56.718 56.287 -0.796 0.000 0.962 23 K CB -0.155 31.264 32.500 -1.802 0.000 0.759 23 K HN 0.409 nan 8.250 nan 0.000 0.469 24 G N 0.623 109.104 108.800 -0.532 0.000 2.149 24 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.235 24 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.235 24 G C 0.148 175.051 174.900 0.004 0.000 1.018 24 G CA 0.102 45.013 45.100 -0.314 0.000 0.728 24 G HN 0.220 nan 8.290 nan 0.000 0.508 25 W N 0.529 121.765 121.300 -0.105 0.000 3.278 25 W HA 0.399 5.059 4.660 -0.001 0.000 0.308 25 W C 0.329 176.746 176.519 -0.171 0.000 1.253 25 W CA -0.245 57.042 57.345 -0.096 0.000 1.759 25 W CB 0.253 29.651 29.460 -0.103 0.000 1.093 25 W HN 0.291 nan 8.180 nan 0.000 0.648 26 D N 1.548 121.971 120.400 0.039 0.000 2.968 26 D HA -0.025 4.615 4.640 -0.001 0.000 0.301 26 D C 0.250 176.559 176.300 0.014 0.000 1.226 26 D CA 0.062 53.958 54.000 -0.173 0.000 0.746 26 D CB 0.995 41.569 40.800 -0.378 0.000 1.278 26 D HN 0.060 nan 8.370 nan 0.000 0.544 27 E N 1.091 121.304 120.200 0.021 0.000 2.436 27 E HA 0.011 4.360 4.350 -0.001 0.000 0.262 27 E C 0.865 177.352 176.600 -0.190 0.000 1.063 27 E CA 0.005 56.432 56.400 0.045 0.000 0.944 27 E CB 1.766 31.489 29.700 0.039 0.000 0.950 27 E HN 0.276 nan 8.360 nan 0.000 0.444 28 R N 1.456 121.702 120.500 -0.423 0.000 3.707 28 R HA -0.315 4.025 4.340 -0.001 0.000 0.504 28 R C 1.085 176.778 176.300 -1.012 0.000 0.241 28 R CA 2.489 57.990 56.100 -0.998 0.000 1.576 28 R CB -1.309 28.733 30.300 -0.430 0.000 0.924 28 R HN 0.958 nan 8.270 nan 0.000 0.597 29 N N 0.932 119.358 118.700 -0.457 0.000 2.235 29 N HA 0.082 4.821 4.740 -0.001 0.000 0.209 29 N C 0.168 175.563 175.510 -0.192 0.000 1.122 29 N CA 0.595 53.551 53.050 -0.156 0.000 0.845 29 N CB 0.597 39.134 38.487 0.083 0.000 1.004 29 N HN 0.529 nan 8.380 nan 0.000 0.499 30 G N 0.099 108.706 108.800 -0.322 0.000 2.305 30 G HA2 0.411 4.370 3.960 -0.001 0.000 0.243 30 G HA3 0.411 4.370 3.960 -0.001 0.000 0.243 30 G C 0.615 174.962 174.900 -0.923 0.000 1.288 30 G CA 0.508 45.241 45.100 -0.611 0.000 0.901 30 G HN 0.582 nan 8.290 nan 0.000 0.516 31 G N 1.591 109.867 108.800 -0.873 0.000 2.730 31 G HA2 0.292 4.251 3.960 -0.001 0.000 0.686 31 G HA3 0.292 4.251 3.960 -0.001 0.000 0.686 31 G C -0.665 174.131 174.900 -0.173 0.000 1.343 31 G CA -0.198 44.452 45.100 -0.749 0.000 0.826 31 G HN 2.072 nan 8.290 nan 0.000 0.582 32 N N -1.273 117.519 118.700 0.154 0.000 2.815 32 N HA 0.680 5.419 4.740 -0.001 0.000 0.253 32 N C -1.239 174.453 175.510 0.303 0.000 1.202 32 N CA -0.914 52.316 53.050 0.299 0.000 0.925 32 N CB 1.734 40.316 38.487 0.159 0.000 1.622 32 N HN 0.908 nan 8.380 nan 0.000 0.497 33 L N 0.640 121.960 121.223 0.163 0.000 2.431 33 L HA 0.838 5.178 4.340 -0.001 0.000 0.266 33 L C -1.154 175.752 176.870 0.060 0.000 0.978 33 L CA -0.469 54.477 54.840 0.176 0.000 0.822 33 L CB 2.213 44.334 42.059 0.103 0.000 1.310 33 L HN 1.021 nan 8.230 nan 0.000 0.409 34 T N 1.710 116.395 114.554 0.219 0.000 2.916 34 T HA 0.600 4.949 4.350 -0.001 0.000 0.298 34 T C -1.179 173.806 174.700 0.475 0.000 1.031 34 T CA -0.657 61.610 62.100 0.279 0.000 0.993 34 T CB 1.992 71.033 68.868 0.287 0.000 1.045 34 T HN 0.394 nan 8.240 nan 0.000 0.454 35 L N 2.004 123.462 121.223 0.390 0.000 2.376 35 L HA 0.678 5.017 4.340 -0.001 0.000 0.275 35 L C -0.052 176.952 176.870 0.222 0.000 0.987 35 L CA -0.848 54.193 54.840 0.335 0.000 0.828 35 L CB 1.903 44.088 42.059 0.210 0.000 1.249 35 L HN 0.887 nan 8.230 nan 0.000 0.409 36 R N 4.428 124.982 120.500 0.089 0.000 2.389 36 R HA 0.599 4.938 4.340 -0.001 0.000 0.295 36 R C -1.138 174.991 176.300 -0.285 0.000 1.075 36 R CA -0.131 55.695 56.100 -0.457 0.000 1.005 36 R CB 0.447 30.471 30.300 -0.459 0.000 0.987 36 R HN 0.824 nan 8.270 nan 0.000 0.452 37 L N 2.013 122.989 121.223 -0.412 0.000 2.260 37 L HA 0.510 4.849 4.340 -0.001 0.000 0.265 37 L C -0.367 176.378 176.870 -0.209 0.000 1.015 37 L CA -1.211 53.481 54.840 -0.247 0.000 0.826 37 L CB 1.718 43.541 42.059 -0.394 0.000 1.373 37 L HN 0.623 nan 8.230 nan 0.000 0.450 38 D N -1.040 119.299 120.400 -0.102 0.000 2.392 38 D HA 0.158 4.798 4.640 -0.001 0.000 0.246 38 D C 0.120 176.394 176.300 -0.043 0.000 1.013 38 D CA -0.467 53.496 54.000 -0.061 0.000 0.993 38 D CB 1.449 42.255 40.800 0.011 0.000 1.219 38 D HN 0.387 nan 8.370 nan 0.000 0.538 39 D N 0.351 120.745 120.400 -0.009 0.000 2.144 39 D HA -0.126 4.514 4.640 -0.001 0.000 0.199 39 D C 1.697 178.044 176.300 0.078 0.000 0.984 39 D CA 1.024 55.046 54.000 0.036 0.000 0.834 39 D CB 0.068 40.894 40.800 0.043 0.000 0.955 39 D HN 0.412 nan 8.370 nan 0.000 0.465 40 A N 1.415 124.280 122.820 0.074 0.000 1.933 40 A HA -0.196 4.123 4.320 -0.001 0.000 0.218 40 A C 1.830 179.516 177.584 0.170 0.000 1.175 40 A CA 1.588 53.687 52.037 0.103 0.000 0.628 40 A CB -0.323 18.727 19.000 0.084 0.000 0.814 40 A HN 0.063 nan 8.150 nan 0.000 0.444 41 D N 0.232 120.745 120.400 0.188 0.000 2.123 41 D HA -0.173 4.466 4.640 -0.001 0.000 0.196 41 D C 1.803 178.281 176.300 0.296 0.000 0.992 41 D CA 1.970 56.145 54.000 0.292 0.000 0.833 41 D CB -0.349 40.503 40.800 0.086 0.000 0.954 41 D HN 0.769 nan 8.370 nan 0.000 0.455 42 I N -2.689 117.979 120.570 0.165 0.000 3.860 42 I HA 0.306 4.475 4.170 -0.001 0.000 0.319 42 I C 2.116 178.471 176.117 0.396 0.000 1.279 42 I CA -0.020 61.480 61.300 0.333 0.000 1.220 42 I CB 0.129 38.258 38.000 0.215 0.000 1.027 42 I HN -0.226 nan 8.210 nan 0.000 0.428 43 A N 2.847 125.834 122.820 0.279 0.000 1.892 43 A HA -0.095 4.224 4.320 -0.001 0.000 0.218 43 A C 0.271 177.894 177.584 0.065 0.000 1.188 43 A CA 2.046 54.208 52.037 0.207 0.000 0.631 43 A CB -2.100 16.957 19.000 0.095 0.000 0.822 43 A HN 0.427 nan 8.150 nan 0.000 0.447 44 P HA -0.099 nan 4.420 nan 0.000 0.225 44 P C 0.068 177.054 177.300 -0.523 0.000 1.148 44 P CA 0.947 63.814 63.100 -0.388 0.000 0.779 44 P CB -0.144 31.165 31.700 -0.652 0.000 0.780 45 Y N -3.278 116.980 120.300 -0.070 0.000 2.658 45 Y HA 0.144 4.693 4.550 -0.001 0.000 0.276 45 Y C 1.718 177.205 175.900 -0.689 0.000 1.167 45 Y CA -0.246 57.698 58.100 -0.261 0.000 1.230 45 Y CB -0.691 37.664 38.460 -0.174 0.000 1.144 45 Y HN 0.018 nan 8.280 nan 0.000 0.529 46 H N -0.047 118.589 119.070 -0.723 0.000 2.426 46 H HA -0.169 4.386 4.556 -0.001 0.000 0.298 46 H C 1.375 176.417 175.328 -0.477 0.000 1.107 46 H CA 1.838 57.366 56.048 -0.865 0.000 1.298 46 H CB -0.070 29.487 29.762 -0.342 0.000 1.377 46 H HN 0.309 nan 8.280 nan 0.000 0.519 47 D N -0.289 120.021 120.400 -0.151 0.000 2.265 47 D HA -0.114 4.525 4.640 -0.001 0.000 0.208 47 D C 0.945 177.231 176.300 -0.023 0.000 0.977 47 D CA 1.035 55.004 54.000 -0.052 0.000 0.871 47 D CB -0.333 40.452 40.800 -0.027 0.000 0.925 47 D HN 0.543 nan 8.370 nan 0.000 0.485 48 N N -0.932 117.718 118.700 -0.084 0.000 2.280 48 N HA 0.030 4.769 4.740 -0.001 0.000 0.192 48 N C -0.432 175.261 175.510 0.304 0.000 1.109 48 N CA -0.299 52.809 53.050 0.096 0.000 0.855 48 N CB 0.338 38.865 38.487 0.068 0.000 0.974 48 N HN -0.057 nan 8.380 nan 0.000 0.482 49 F N 1.759 121.739 119.950 0.051 0.000 2.467 49 F HA 0.151 4.678 4.527 -0.001 0.000 0.362 49 F C 1.117 176.949 175.800 0.053 0.000 1.090 49 F CA -1.262 56.749 58.000 0.018 0.000 1.202 49 F CB -0.414 38.546 39.000 -0.065 0.000 1.113 49 F HN 0.051 nan 8.300 nan 0.000 0.541 50 H N 2.765 122.014 119.070 0.299 0.000 2.948 50 H HA -0.019 4.536 4.556 -0.001 0.000 0.351 50 H C 1.181 176.597 175.328 0.148 0.000 1.079 50 H CA -0.059 56.091 56.048 0.171 0.000 1.407 50 H CB 0.868 30.693 29.762 0.106 0.000 1.373 50 H HN 0.449 nan 8.280 nan 0.000 0.605 51 Q N 1.705 121.661 119.800 0.259 0.000 2.084 51 Q HA -0.127 4.213 4.340 -0.001 0.000 0.202 51 Q C 0.626 176.706 176.000 0.133 0.000 0.978 51 Q CA 1.221 57.124 55.803 0.166 0.000 0.844 51 Q CB 0.006 28.818 28.738 0.123 0.000 0.898 51 Q HN 0.671 nan 8.270 nan 0.000 0.426 52 Q N 0.611 120.485 119.800 0.124 0.000 2.824 52 Q HA 0.342 4.682 4.340 -0.001 0.000 0.371 52 Q C -2.487 173.580 176.000 0.111 0.000 1.071 52 Q CA -2.353 53.505 55.803 0.091 0.000 1.064 52 Q CB -0.262 28.508 28.738 0.053 0.000 1.332 52 Q HN -0.062 nan 8.270 nan 0.000 0.445 53 P HA -0.079 nan 4.420 nan 0.000 0.257 53 P C -0.281 177.167 177.300 0.247 0.000 1.162 53 P CA 0.403 63.632 63.100 0.216 0.000 0.762 53 P CB 0.424 32.247 31.700 0.204 0.000 0.753 54 R N 2.371 122.960 120.500 0.148 0.000 2.570 54 R HA 0.122 4.462 4.340 -0.001 0.000 0.277 54 R C -0.031 176.320 176.300 0.085 0.000 1.039 54 R CA 0.170 56.324 56.100 0.090 0.000 1.065 54 R CB 0.027 30.334 30.300 0.012 0.000 0.964 54 R HN 0.476 nan 8.270 nan 0.000 0.428 55 Y N 3.795 124.023 120.300 -0.119 0.000 2.341 55 Y HA 0.480 5.029 4.550 -0.001 0.000 0.337 55 Y C -0.723 174.963 175.900 -0.356 0.000 1.014 55 Y CA -0.813 57.072 58.100 -0.359 0.000 1.111 55 Y CB 0.859 39.095 38.460 -0.374 0.000 1.194 55 Y HN 0.410 nan 8.280 nan 0.000 0.462 56 I N 8.914 128.708 120.570 -1.293 0.000 2.499 56 I HA 0.351 4.520 4.170 -0.001 0.000 0.288 56 I C -2.509 172.834 176.117 -1.291 0.000 1.048 56 I CA -2.340 58.328 61.300 -1.053 0.000 1.062 56 I CB 2.433 39.939 38.000 -0.822 0.000 1.238 56 I HN 0.478 nan 8.210 nan 0.000 0.426 57 P HA 0.113 nan 4.420 nan 0.000 0.275 57 P C -0.713 176.441 177.300 -0.242 0.000 1.227 57 P CA -0.441 62.430 63.100 -0.382 0.000 0.781 57 P CB 1.131 32.770 31.700 -0.102 0.000 0.906 58 L N 2.914 124.079 121.223 -0.097 0.000 2.417 58 L HA 0.035 4.375 4.340 -0.001 0.000 0.268 58 L C 2.061 178.951 176.870 0.034 0.000 1.158 58 L CA 0.717 55.589 54.840 0.054 0.000 0.819 58 L CB 0.109 42.254 42.059 0.143 0.000 1.112 58 L HN 0.534 nan 8.230 nan 0.000 0.458 59 S N 2.084 117.810 115.700 0.043 0.000 2.392 59 S HA -0.186 4.283 4.470 -0.001 0.000 0.232 59 S C 0.454 175.072 174.600 0.029 0.000 1.041 59 S CA 1.289 59.504 58.200 0.024 0.000 1.026 59 S CB -0.350 62.863 63.200 0.021 0.000 0.845 59 S HN 0.740 nan 8.310 nan 0.000 0.465 60 Q N -0.083 119.747 119.800 0.050 0.000 2.386 60 Q HA 0.554 4.893 4.340 -0.001 0.000 0.274 60 Q C -3.558 172.482 176.000 0.066 0.000 1.011 60 Q CA -2.266 53.565 55.803 0.047 0.000 0.867 60 Q CB 1.165 29.926 28.738 0.038 0.000 1.409 60 Q HN -0.031 nan 8.270 nan 0.000 0.395 61 P HA 0.003 nan 4.420 nan 0.000 0.264 61 P C -0.940 176.401 177.300 0.069 0.000 1.179 61 P CA 0.595 63.734 63.100 0.065 0.000 0.763 61 P CB 0.282 32.012 31.700 0.051 0.000 0.806 62 M N 4.941 124.586 119.600 0.076 0.000 2.400 62 M HA 0.171 4.650 4.480 -0.001 0.000 0.241 62 M C -1.738 174.594 176.300 0.053 0.000 1.158 62 M CA -1.413 53.927 55.300 0.067 0.000 0.613 62 M CB 2.149 34.799 32.600 0.083 0.000 1.615 62 M HN 0.230 nan 8.290 nan 0.000 0.371 63 P HA -0.186 nan 4.420 nan 0.000 0.217 63 P C 1.283 178.603 177.300 0.033 0.000 1.148 63 P CA 1.078 64.203 63.100 0.041 0.000 0.828 63 P CB 0.281 32.003 31.700 0.036 0.000 0.783 64 L N -1.016 120.226 121.223 0.032 0.000 2.353 64 L HA -0.036 4.304 4.340 -0.001 0.000 0.220 64 L C 1.940 178.821 176.870 0.019 0.000 1.133 64 L CA 1.486 56.343 54.840 0.027 0.000 0.798 64 L CB -0.785 41.294 42.059 0.034 0.000 0.922 64 L HN -0.127 nan 8.230 nan 0.000 0.445 65 L N -0.244 120.988 121.223 0.015 0.000 2.769 65 L HA 0.370 4.710 4.340 -0.001 0.000 0.240 65 L C 1.025 177.899 176.870 0.005 0.000 1.163 65 L CA -0.272 54.566 54.840 -0.003 0.000 0.962 65 L CB -0.472 41.559 42.059 -0.047 0.000 1.258 65 L HN 0.188 nan 8.230 nan 0.000 0.513 66 A N 0.524 123.357 122.820 0.021 0.000 2.540 66 A HA 0.050 4.369 4.320 -0.001 0.000 0.239 66 A C 0.994 178.594 177.584 0.026 0.000 1.061 66 A CA 0.165 52.225 52.037 0.038 0.000 0.758 66 A CB -0.074 18.951 19.000 0.041 0.000 0.991 66 A HN 0.633 nan 8.150 nan 0.000 0.502 67 N N -0.198 118.530 118.700 0.047 0.000 2.753 67 N HA -0.141 4.598 4.740 -0.001 0.000 0.251 67 N C -0.251 175.253 175.510 -0.010 0.000 1.097 67 N CA 1.756 54.827 53.050 0.034 0.000 0.786 67 N CB -1.681 36.821 38.487 0.025 0.000 1.137 67 N HN 0.736 nan 8.380 nan 0.000 0.566 68 T N 2.275 116.807 114.554 -0.037 0.000 2.767 68 T HA 0.403 4.753 4.350 -0.001 0.000 0.288 68 T C -2.198 172.407 174.700 -0.160 0.000 0.963 68 T CA -0.968 61.035 62.100 -0.161 0.000 1.019 68 T CB 2.456 71.169 68.868 -0.258 0.000 0.923 68 T HN 0.023 nan 8.240 nan 0.000 0.468 69 P HA 0.621 nan 4.420 nan 0.000 0.286 69 P C -1.246 175.848 177.300 -0.343 0.000 1.261 69 P CA -0.626 62.371 63.100 -0.172 0.000 0.821 69 P CB 0.811 32.406 31.700 -0.175 0.000 1.013 70 F N 0.606 120.474 119.950 -0.136 0.000 2.613 70 F HA 0.512 5.039 4.527 -0.001 0.000 0.310 70 F C 0.004 175.752 175.800 -0.088 0.000 1.085 70 F CA -0.962 56.968 58.000 -0.116 0.000 0.945 70 F CB 1.882 40.858 39.000 -0.039 0.000 1.298 70 F HN 0.140 nan 8.300 nan 0.000 0.455 71 I N 3.738 124.390 120.570 0.137 0.000 2.404 71 I HA 0.754 4.924 4.170 -0.001 0.000 0.293 71 I C -1.297 174.892 176.117 0.119 0.000 0.992 71 I CA -0.757 60.608 61.300 0.107 0.000 1.149 71 I CB 1.024 39.074 38.000 0.083 0.000 1.315 71 I HN 0.482 nan 8.210 nan 0.000 0.446 72 V N 2.922 122.876 119.914 0.067 0.000 3.040 72 V HA 0.703 4.822 4.120 -0.001 0.000 0.312 72 V C -0.047 176.032 176.094 -0.025 0.000 1.115 72 V CA -0.353 61.937 62.300 -0.017 0.000 0.998 72 V CB 1.536 33.279 31.823 -0.132 0.000 1.042 72 V HN 0.799 nan 8.190 nan 0.000 0.433 73 T N 0.681 115.206 114.554 -0.048 0.000 2.904 73 T HA 0.699 5.049 4.350 -0.001 0.000 0.290 73 T C 0.522 175.213 174.700 -0.015 0.000 1.018 73 T CA 0.151 62.248 62.100 -0.005 0.000 1.075 73 T CB 1.052 69.961 68.868 0.068 0.000 0.986 73 T HN 1.600 nan 8.240 nan 0.000 0.523 74 G N 0.271 109.077 108.800 0.010 0.000 2.476 74 G HA2 0.441 4.400 3.960 -0.001 0.000 0.286 74 G HA3 0.441 4.400 3.960 -0.001 0.000 0.286 74 G C -0.129 174.792 174.900 0.036 0.000 1.177 74 G CA -0.807 44.293 45.100 0.000 0.000 0.870 74 G HN 0.878 nan 8.290 nan 0.000 0.528 75 S N -0.466 115.248 115.700 0.023 0.000 2.516 75 S HA 0.411 4.880 4.470 -0.001 0.000 0.282 75 S C 1.602 176.245 174.600 0.071 0.000 1.286 75 S CA 0.998 59.225 58.200 0.046 0.000 1.066 75 S CB -0.057 63.161 63.200 0.030 0.000 0.884 75 S HN 2.170 nan 8.310 nan 0.000 0.491 76 G N 3.993 112.857 108.800 0.107 0.000 2.184 76 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.264 76 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.264 76 G C -0.018 175.011 174.900 0.216 0.000 0.975 76 G CA 0.284 45.472 45.100 0.148 0.000 0.642 76 G HN 0.648 nan 8.290 nan 0.000 0.536 77 K N 0.040 120.554 120.400 0.191 0.000 2.185 77 K HA 0.563 4.882 4.320 -0.001 0.000 0.271 77 K C 0.053 176.908 176.600 0.424 0.000 1.013 77 K CA -0.859 55.563 56.287 0.226 0.000 0.943 77 K CB 0.377 32.950 32.500 0.122 0.000 0.998 77 K HN 0.025 nan 8.250 nan 0.000 0.468 78 F N 2.326 122.301 119.950 0.042 0.000 2.420 78 F HA 0.145 4.671 4.527 -0.001 0.000 0.352 78 F C 1.493 177.381 175.800 0.147 0.000 1.108 78 F CA -1.245 56.783 58.000 0.046 0.000 1.162 78 F CB -0.050 38.907 39.000 -0.072 0.000 1.118 78 F HN 0.377 nan 8.300 nan 0.000 0.510 79 F N 1.636 121.630 119.950 0.073 0.000 2.154 79 F HA -0.202 4.325 4.527 -0.001 0.000 0.301 79 F C 2.483 178.251 175.800 -0.052 0.000 1.087 79 F CA 1.265 59.297 58.000 0.052 0.000 1.274 79 F CB -0.501 38.574 39.000 0.125 0.000 1.009 79 F HN 0.466 nan 8.300 nan 0.000 0.485 80 R N 0.727 121.177 120.500 -0.082 0.000 2.159 80 R HA -0.148 4.192 4.340 -0.001 0.000 0.237 80 R C 1.223 177.346 176.300 -0.294 0.000 1.131 80 R CA 1.230 56.964 56.100 -0.611 0.000 0.982 80 R CB -0.476 29.022 30.300 -1.336 0.000 0.868 80 R HN 0.255 nan 8.270 nan 0.000 0.453 81 N N -0.003 118.633 118.700 -0.106 0.000 2.336 81 N HA -0.023 4.716 4.740 -0.001 0.000 0.189 81 N C 1.562 177.036 175.510 -0.060 0.000 1.113 81 N CA 0.209 53.204 53.050 -0.092 0.000 0.858 81 N CB 0.302 38.730 38.487 -0.098 0.000 0.970 81 N HN -0.012 nan 8.380 nan 0.000 0.471 82 V N 2.116 122.005 119.914 -0.042 0.000 2.332 82 V HA -0.272 3.848 4.120 -0.001 0.000 0.248 82 V C 2.579 178.648 176.094 -0.042 0.000 1.055 82 V CA 1.879 64.151 62.300 -0.045 0.000 1.038 82 V CB -0.615 31.157 31.823 -0.085 0.000 0.651 82 V HN 0.491 nan 8.190 nan 0.000 0.450 83 Q N -0.682 119.089 119.800 -0.048 0.000 2.224 83 Q HA -0.160 4.179 4.340 -0.001 0.000 0.203 83 Q C 2.026 178.006 176.000 -0.033 0.000 0.970 83 Q CA 1.408 57.189 55.803 -0.037 0.000 0.865 83 Q CB -0.289 28.431 28.738 -0.030 0.000 0.922 83 Q HN 0.455 nan 8.270 nan 0.000 0.445 84 L N 0.755 121.952 121.223 -0.044 0.000 2.209 84 L HA 0.134 4.473 4.340 -0.001 0.000 0.207 84 L C 0.167 177.017 176.870 -0.033 0.000 1.094 84 L CA 1.260 56.075 54.840 -0.042 0.000 0.790 84 L CB 0.260 42.283 42.059 -0.061 0.000 0.932 84 L HN 0.266 nan 8.230 nan 0.000 0.447 85 D N -2.204 118.176 120.400 -0.032 0.000 2.752 85 D HA 0.136 4.776 4.640 -0.001 0.000 0.242 85 D C -2.096 174.194 176.300 -0.016 0.000 1.295 85 D CA -1.126 52.859 54.000 -0.025 0.000 0.846 85 D CB 1.129 41.900 40.800 -0.048 0.000 1.454 85 D HN -0.130 nan 8.370 nan 0.000 0.535 86 P HA -0.134 nan 4.420 nan 0.000 0.215 86 P C 1.294 178.614 177.300 0.033 0.000 1.157 86 P CA 1.595 64.745 63.100 0.084 0.000 0.874 86 P CB 0.283 32.086 31.700 0.171 0.000 0.790 87 A N -0.343 122.452 122.820 -0.042 0.000 2.019 87 A HA -0.066 4.253 4.320 -0.001 0.000 0.219 87 A C 2.271 179.650 177.584 -0.342 0.000 1.164 87 A CA 1.931 53.696 52.037 -0.453 0.000 0.644 87 A CB -1.451 17.326 19.000 -0.372 0.000 0.805 87 A HN 0.226 nan 8.150 nan 0.000 0.449 88 A N -0.596 122.120 122.820 -0.173 0.000 2.067 88 A HA -0.022 4.297 4.320 -0.001 0.000 0.217 88 A C 1.729 179.245 177.584 -0.113 0.000 1.156 88 A CA 1.240 53.195 52.037 -0.137 0.000 0.683 88 A CB -0.199 18.740 19.000 -0.100 0.000 0.808 88 A HN 0.546 nan 8.150 nan 0.000 0.455 89 N N -1.175 117.469 118.700 -0.092 0.000 2.227 89 N HA 0.279 5.018 4.740 -0.001 0.000 0.196 89 N C -0.084 175.405 175.510 -0.034 0.000 1.142 89 N CA 0.210 53.233 53.050 -0.045 0.000 0.887 89 N CB 0.738 39.215 38.487 -0.018 0.000 1.022 89 N HN 0.333 nan 8.380 nan 0.000 0.500 90 L N -0.560 120.630 121.223 -0.056 0.000 2.279 90 L HA 0.773 5.112 4.340 -0.001 0.000 0.262 90 L C 0.098 176.941 176.870 -0.045 0.000 1.019 90 L CA -1.043 53.804 54.840 0.012 0.000 0.823 90 L CB 2.252 44.403 42.059 0.154 0.000 1.358 90 L HN -0.120 nan 8.230 nan 0.000 0.432 91 G N 0.441 109.283 108.800 0.070 0.000 2.733 91 G HA2 0.654 4.613 3.960 -0.001 0.000 0.297 91 G HA3 0.654 4.613 3.960 -0.001 0.000 0.297 91 G C -1.715 173.321 174.900 0.226 0.000 1.422 91 G CA -0.441 44.703 45.100 0.073 0.000 0.942 91 G HN 0.352 nan 8.290 nan 0.000 0.510 92 I N 1.468 122.229 120.570 0.319 0.000 2.321 92 I HA 0.454 4.624 4.170 -0.001 0.000 0.291 92 I C 0.270 176.439 176.117 0.087 0.000 0.998 92 I CA -0.895 60.515 61.300 0.183 0.000 1.227 92 I CB 1.718 39.808 38.000 0.151 0.000 1.368 92 I HN 0.401 nan 8.210 nan 0.000 0.466 93 V N 3.431 123.386 119.914 0.068 0.000 2.769 93 V HA 0.644 4.764 4.120 -0.001 0.000 0.312 93 V C -0.691 175.481 176.094 0.130 0.000 1.061 93 V CA -0.799 61.551 62.300 0.084 0.000 0.931 93 V CB 1.909 33.667 31.823 -0.108 0.000 1.010 93 V HN 0.726 nan 8.190 nan 0.000 0.433 94 K N 2.733 123.245 120.400 0.187 0.000 2.426 94 K HA 0.667 4.987 4.320 -0.001 0.000 0.254 94 K C -1.302 175.453 176.600 0.259 0.000 0.936 94 K CA -0.681 55.707 56.287 0.167 0.000 0.801 94 K CB 2.282 34.835 32.500 0.089 0.000 1.139 94 K HN 0.758 nan 8.250 nan 0.000 0.424 95 V N 4.157 124.201 119.914 0.217 0.000 2.637 95 V HA -0.032 4.087 4.120 -0.001 0.000 0.296 95 V C 0.333 176.548 176.094 0.201 0.000 1.046 95 V CA -0.408 62.026 62.300 0.222 0.000 1.066 95 V CB 0.709 32.609 31.823 0.129 0.000 0.968 95 V HN 0.896 nan 8.190 nan 0.000 0.483 96 D N 3.415 123.960 120.400 0.242 0.000 2.363 96 D HA 0.009 4.649 4.640 -0.001 0.000 0.240 96 D C 1.407 177.794 176.300 0.146 0.000 1.236 96 D CA 0.220 54.360 54.000 0.234 0.000 0.927 96 D CB 0.470 41.449 40.800 0.299 0.000 1.150 96 D HN 0.513 nan 8.370 nan 0.000 0.458 97 S N -0.306 115.464 115.700 0.117 0.000 2.420 97 S HA -0.279 4.191 4.470 -0.001 0.000 0.237 97 S C 0.742 175.382 174.600 0.068 0.000 1.023 97 S CA 1.363 59.610 58.200 0.077 0.000 0.991 97 S CB -0.705 62.531 63.200 0.061 0.000 0.792 97 S HN 0.742 nan 8.310 nan 0.000 0.488 98 D N -0.873 119.574 120.400 0.078 0.000 2.501 98 D HA 0.425 5.065 4.640 -0.001 0.000 0.224 98 D C 1.052 177.396 176.300 0.073 0.000 1.202 98 D CA 0.079 54.118 54.000 0.065 0.000 0.829 98 D CB -0.282 40.550 40.800 0.053 0.000 1.023 98 D HN 0.397 nan 8.370 nan 0.000 0.499 99 G N -0.215 108.639 108.800 0.089 0.000 2.168 99 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.257 99 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.257 99 G C 1.080 176.044 174.900 0.107 0.000 0.997 99 G CA 0.318 45.473 45.100 0.092 0.000 0.708 99 G HN 0.768 nan 8.290 nan 0.000 0.520 100 A N -1.129 121.765 122.820 0.123 0.000 2.081 100 A HA 0.667 4.987 4.320 -0.001 0.000 0.214 100 A C 1.633 179.287 177.584 0.117 0.000 1.158 100 A CA 1.765 53.876 52.037 0.122 0.000 0.724 100 A CB 0.154 19.234 19.000 0.134 0.000 0.826 100 A HN 2.116 nan 8.150 nan 0.000 0.463 101 G N -2.238 106.632 108.800 0.117 0.000 2.561 101 G HA2 0.510 4.470 3.960 -0.001 0.000 0.310 101 G HA3 0.510 4.470 3.960 -0.001 0.000 0.310 101 G C -1.248 173.616 174.900 -0.060 0.000 1.292 101 G CA -0.034 44.975 45.100 -0.152 0.000 0.811 101 G HN 0.806 nan 8.290 nan 0.000 0.482 102 Y N -1.813 118.277 120.300 -0.350 0.000 2.597 102 Y HA 0.817 5.367 4.550 -0.001 0.000 0.340 102 Y C -0.974 174.749 175.900 -0.294 0.000 1.097 102 Y CA -1.414 56.604 58.100 -0.137 0.000 1.037 102 Y CB 1.074 39.542 38.460 0.013 0.000 1.305 102 Y HN 0.632 nan 8.280 nan 0.000 0.463 103 H N 1.688 120.907 119.070 0.248 0.000 2.463 103 H HA 0.535 5.091 4.556 -0.001 0.000 0.332 103 H C -0.708 174.757 175.328 0.228 0.000 1.127 103 H CA -0.658 55.506 56.048 0.194 0.000 1.238 103 H CB 1.657 31.517 29.762 0.163 0.000 1.478 103 H HN 0.659 nan 8.280 nan 0.000 0.499 104 I N 4.855 125.599 120.570 0.290 0.000 2.278 104 I HA -0.028 4.142 4.170 -0.001 0.000 0.296 104 I C 0.806 177.050 176.117 0.213 0.000 1.121 104 I CA 0.142 61.582 61.300 0.234 0.000 1.267 104 I CB 0.406 38.526 38.000 0.199 0.000 1.447 104 I HN 0.576 nan 8.210 nan 0.000 0.509 105 L N 5.181 126.446 121.223 0.070 0.000 2.156 105 L HA 0.008 4.347 4.340 -0.001 0.000 0.208 105 L C 0.340 177.196 176.870 -0.024 0.000 1.095 105 L CA 0.989 55.738 54.840 -0.152 0.000 0.770 105 L CB -0.101 41.557 42.059 -0.669 0.000 0.914 105 L HN 0.621 nan 8.230 nan 0.000 0.439 106 W N -0.892 120.323 121.300 -0.142 0.000 3.363 106 W HA 0.477 5.136 4.660 -0.001 0.000 0.306 106 W C 0.091 176.583 176.519 -0.045 0.000 1.253 106 W CA 0.213 57.437 57.345 -0.201 0.000 1.195 106 W CB 0.803 30.239 29.460 -0.040 0.000 1.366 106 W HN 0.138 nan 8.180 nan 0.000 0.551 107 G N 2.710 110.727 108.800 -1.305 0.000 2.642 107 G HA2 -0.020 3.940 3.960 -0.001 0.000 0.231 107 G HA3 -0.020 3.940 3.960 -0.001 0.000 0.231 107 G C -0.340 174.346 174.900 -0.356 0.000 1.338 107 G CA -0.226 44.158 45.100 -1.193 0.000 0.883 107 G HN 1.827 nan 8.290 nan 0.000 0.570 108 L N -0.474 120.566 121.223 -0.306 0.000 3.660 108 L HA -0.147 4.193 4.340 -0.001 0.000 0.440 108 L C 1.951 178.754 176.870 -0.111 0.000 1.262 108 L CA 2.317 57.072 54.840 -0.142 0.000 0.837 108 L CB -2.810 39.208 42.059 -0.067 0.000 1.689 108 L HN 2.067 nan 8.230 nan 0.000 0.890 109 T N -3.662 110.807 114.554 -0.142 0.000 2.734 109 T HA 0.300 4.649 4.350 -0.001 0.000 0.314 109 T C 1.161 175.811 174.700 -0.084 0.000 1.057 109 T CA 0.215 62.258 62.100 -0.095 0.000 1.047 109 T CB 0.747 69.560 68.868 -0.090 0.000 0.991 109 T HN 0.515 nan 8.240 nan 0.000 0.540 110 N N 1.112 119.769 118.700 -0.072 0.000 2.727 110 N HA -0.220 4.519 4.740 -0.001 0.000 0.249 110 N C -0.094 175.380 175.510 -0.061 0.000 1.048 110 N CA 1.250 54.262 53.050 -0.063 0.000 0.714 110 N CB -1.528 36.925 38.487 -0.058 0.000 0.959 110 N HN 0.821 nan 8.380 nan 0.000 0.544 111 E N -4.140 116.018 120.200 -0.070 0.000 2.791 111 E HA -0.249 4.100 4.350 -0.001 0.000 0.271 111 E C 0.287 176.860 176.600 -0.045 0.000 1.044 111 E CA 1.226 57.591 56.400 -0.059 0.000 0.814 111 E CB -2.008 27.663 29.700 -0.047 0.000 1.400 111 E HN 0.752 nan 8.360 nan 0.000 0.423 112 A N 0.368 123.158 122.820 -0.049 0.000 2.366 112 A HA 0.536 4.855 4.320 -0.001 0.000 0.249 112 A C 0.815 178.385 177.584 -0.023 0.000 1.084 112 A CA 0.156 52.171 52.037 -0.037 0.000 0.794 112 A CB 0.800 19.771 19.000 -0.048 0.000 1.034 112 A HN 0.468 nan 8.150 nan 0.000 0.491 113 V N -2.233 117.674 119.914 -0.012 0.000 3.074 113 V HA 0.733 4.852 4.120 -0.001 0.000 0.314 113 V C -2.973 173.111 176.094 -0.016 0.000 1.117 113 V CA -2.732 59.570 62.300 0.004 0.000 1.014 113 V CB 1.262 33.092 31.823 0.012 0.000 1.057 113 V HN 0.693 nan 8.190 nan 0.000 0.438 114 P HA 0.118 nan 4.420 nan 0.000 0.270 114 P C 0.244 177.487 177.300 -0.096 0.000 1.227 114 P CA 0.297 63.325 63.100 -0.119 0.000 0.788 114 P CB 0.092 31.635 31.700 -0.262 0.000 0.926 115 T N 0.224 114.708 114.554 -0.117 0.000 2.923 115 T HA -0.049 4.301 4.350 -0.001 0.000 0.309 115 T C 1.471 176.147 174.700 -0.041 0.000 1.059 115 T CA 0.804 62.869 62.100 -0.058 0.000 1.133 115 T CB -0.185 68.629 68.868 -0.089 0.000 1.053 115 T HN 0.491 nan 8.240 nan 0.000 0.530 116 S N 2.764 118.479 115.700 0.025 0.000 2.507 116 S HA -0.005 4.464 4.470 -0.001 0.000 0.235 116 S C 1.069 175.710 174.600 0.069 0.000 0.988 116 S CA 0.435 58.659 58.200 0.041 0.000 0.944 116 S CB -0.012 63.228 63.200 0.066 0.000 0.762 116 S HN 0.805 nan 8.310 nan 0.000 0.526 117 E N 0.726 120.995 120.200 0.115 0.000 2.368 117 E HA 0.224 4.573 4.350 -0.001 0.000 0.188 117 E C 1.121 177.829 176.600 0.180 0.000 1.061 117 E CA -0.207 56.319 56.400 0.210 0.000 0.933 117 E CB 0.071 29.998 29.700 0.378 0.000 1.091 117 E HN 0.401 nan 8.360 nan 0.000 0.458 118 L N 1.800 123.006 121.223 -0.027 0.000 2.042 118 L HA -0.112 4.228 4.340 -0.001 0.000 0.210 118 L C -0.925 175.849 176.870 -0.160 0.000 1.076 118 L CA 2.071 56.767 54.840 -0.241 0.000 0.749 118 L CB -1.083 40.713 42.059 -0.439 0.000 0.893 118 L HN 0.059 nan 8.230 nan 0.000 0.432 119 P HA -0.225 nan 4.420 nan 0.000 0.214 119 P C 1.594 178.926 177.300 0.053 0.000 1.163 119 P CA 2.261 65.370 63.100 0.014 0.000 0.889 119 P CB -0.213 31.490 31.700 0.006 0.000 0.790 120 A N -0.954 121.899 122.820 0.055 0.000 1.908 120 A HA -0.274 4.046 4.320 -0.001 0.000 0.218 120 A C 2.235 179.826 177.584 0.012 0.000 1.181 120 A CA 1.660 53.687 52.037 -0.018 0.000 0.627 120 A CB -1.795 17.160 19.000 -0.076 0.000 0.818 120 A HN 0.246 nan 8.150 nan 0.000 0.445 121 H N -1.475 117.653 119.070 0.097 0.000 2.256 121 H HA -0.116 4.440 4.556 -0.001 0.000 0.299 121 H C 2.152 177.680 175.328 0.333 0.000 1.071 121 H CA 2.061 58.213 56.048 0.172 0.000 1.280 121 H CB -0.569 29.249 29.762 0.094 0.000 1.370 121 H HN 0.639 nan 8.280 nan 0.000 0.490 122 F N 0.848 120.898 119.950 0.167 0.000 2.102 122 F HA -0.213 4.314 4.527 -0.001 0.000 0.298 122 F C 2.768 178.632 175.800 0.107 0.000 1.105 122 F CA 0.208 58.256 58.000 0.080 0.000 1.239 122 F CB -0.218 38.745 39.000 -0.062 0.000 0.991 122 F HN 0.029 nan 8.300 nan 0.000 0.474 123 L N -0.533 120.833 121.223 0.239 0.000 2.042 123 L HA -0.258 4.081 4.340 -0.001 0.000 0.210 123 L C 2.446 179.376 176.870 0.100 0.000 1.076 123 L CA 1.296 56.213 54.840 0.129 0.000 0.749 123 L CB -0.831 41.265 42.059 0.062 0.000 0.893 123 L HN 0.022 nan 8.230 nan 0.000 0.432 124 S N -1.792 113.948 115.700 0.067 0.000 2.383 124 S HA -0.151 4.318 4.470 -0.001 0.000 0.227 124 S C 1.908 176.541 174.600 0.054 0.000 1.026 124 S CA 0.652 58.858 58.200 0.009 0.000 0.981 124 S CB -0.414 62.735 63.200 -0.084 0.000 0.818 124 S HN 0.430 nan 8.310 nan 0.000 0.472 125 H N 0.056 119.216 119.070 0.150 0.000 2.352 125 H HA -0.118 4.438 4.556 -0.001 0.000 0.299 125 H C 2.653 178.056 175.328 0.124 0.000 1.097 125 H CA 1.428 57.584 56.048 0.179 0.000 1.311 125 H CB -0.702 29.227 29.762 0.279 0.000 1.377 125 H HN 0.448 nan 8.280 nan 0.000 0.504 126 C N 1.438 120.882 119.300 0.239 0.000 2.413 126 C HA -0.109 4.350 4.460 -0.001 0.000 0.276 126 C C 2.650 177.698 174.990 0.097 0.000 1.248 126 C CA 1.037 60.140 59.018 0.142 0.000 1.742 126 C CB -0.547 27.265 27.740 0.120 0.000 2.017 126 C HN 0.510 nan 8.230 nan 0.000 0.481 127 E N 0.180 120.426 120.200 0.077 0.000 2.158 127 E HA -0.057 4.292 4.350 -0.001 0.000 0.191 127 E C 2.386 179.013 176.600 0.045 0.000 0.982 127 E CA 0.663 57.090 56.400 0.045 0.000 0.823 127 E CB -0.446 29.267 29.700 0.022 0.000 0.766 127 E HN 0.593 nan 8.360 nan 0.000 0.468 128 R N 0.615 121.149 120.500 0.056 0.000 2.115 128 R HA 0.030 4.370 4.340 -0.001 0.000 0.230 128 R C 2.439 178.782 176.300 0.071 0.000 1.111 128 R CA 0.401 56.534 56.100 0.055 0.000 0.976 128 R CB -0.665 29.664 30.300 0.048 0.000 0.870 128 R HN 0.269 nan 8.270 nan 0.000 0.445 129 I N 1.016 121.642 120.570 0.093 0.000 2.179 129 I HA -0.305 3.864 4.170 -0.001 0.000 0.242 129 I C 2.212 178.361 176.117 0.053 0.000 1.088 129 I CA 1.532 62.879 61.300 0.079 0.000 1.357 129 I CB -0.217 37.833 38.000 0.083 0.000 1.051 129 I HN 0.118 nan 8.210 nan 0.000 0.409 130 K N 0.799 121.227 120.400 0.046 0.000 2.026 130 K HA -0.128 4.191 4.320 -0.001 0.000 0.208 130 K C 2.187 178.804 176.600 0.027 0.000 1.048 130 K CA 1.570 57.876 56.287 0.032 0.000 0.929 130 K CB -0.298 32.218 32.500 0.027 0.000 0.713 130 K HN 0.310 nan 8.250 nan 0.000 0.439 131 A N 0.968 123.804 122.820 0.027 0.000 2.067 131 A HA -0.094 4.226 4.320 -0.001 0.000 0.219 131 A C 1.897 179.497 177.584 0.027 0.000 1.158 131 A CA 1.791 53.840 52.037 0.021 0.000 0.661 131 A CB -0.381 18.628 19.000 0.015 0.000 0.801 131 A HN 0.463 nan 8.150 nan 0.000 0.452 132 T N -4.918 109.657 114.554 0.035 0.000 3.091 132 T HA 0.167 4.516 4.350 -0.001 0.000 0.277 132 T C 0.175 174.897 174.700 0.036 0.000 0.996 132 T CA 0.231 62.354 62.100 0.038 0.000 0.897 132 T CB -0.337 68.560 68.868 0.048 0.000 1.109 132 T HN 0.406 nan 8.240 nan 0.000 0.534 133 N N 1.702 120.422 118.700 0.033 0.000 2.756 133 N HA -0.176 4.563 4.740 -0.001 0.000 0.248 133 N C 1.095 176.624 175.510 0.031 0.000 1.062 133 N CA 0.909 53.976 53.050 0.028 0.000 0.696 133 N CB -1.771 36.729 38.487 0.023 0.000 0.946 133 N HN 1.105 nan 8.380 nan 0.000 0.548 134 G N -0.686 108.137 108.800 0.039 0.000 2.175 134 G HA2 -0.419 3.540 3.960 -0.001 0.000 0.265 134 G HA3 -0.419 3.540 3.960 -0.001 0.000 0.265 134 G C 1.017 175.946 174.900 0.048 0.000 0.979 134 G CA 1.198 46.324 45.100 0.042 0.000 0.663 134 G HN 0.562 nan 8.290 nan 0.000 0.533 135 K N -0.203 120.227 120.400 0.050 0.000 2.155 135 K HA 0.052 4.371 4.320 -0.001 0.000 0.203 135 K C 0.644 177.288 176.600 0.073 0.000 1.052 135 K CA 0.843 57.162 56.287 0.053 0.000 0.948 135 K CB 0.020 32.549 32.500 0.047 0.000 0.728 135 K HN 0.394 nan 8.250 nan 0.000 0.448 136 D N 0.158 120.611 120.400 0.087 0.000 2.345 136 D HA 0.108 4.747 4.640 -0.001 0.000 0.247 136 D C 0.602 176.998 176.300 0.161 0.000 1.108 136 D CA 0.259 54.327 54.000 0.113 0.000 0.894 136 D CB 1.036 41.896 40.800 0.101 0.000 1.203 136 D HN 0.023 nan 8.370 nan 0.000 0.430 137 R N 0.359 120.977 120.500 0.197 0.000 2.539 137 R HA 0.226 4.565 4.340 -0.001 0.000 0.342 137 R C -0.615 175.932 176.300 0.412 0.000 0.941 137 R CA -0.164 56.095 56.100 0.266 0.000 1.146 137 R CB 1.005 31.412 30.300 0.179 0.000 1.541 137 R HN 0.122 nan 8.270 nan 0.000 0.525 138 V N 2.374 122.481 119.914 0.323 0.000 2.735 138 V HA 0.462 4.581 4.120 -0.001 0.000 0.310 138 V C -0.678 175.489 176.094 0.122 0.000 1.061 138 V CA -0.824 61.669 62.300 0.322 0.000 0.913 138 V CB 2.817 34.783 31.823 0.238 0.000 1.005 138 V HN 0.038 nan 8.190 nan 0.000 0.428 139 I N 4.660 125.304 120.570 0.124 0.000 2.418 139 I HA 0.513 4.682 4.170 -0.001 0.000 0.287 139 I C -0.394 175.812 176.117 0.147 0.000 1.008 139 I CA -0.324 60.974 61.300 -0.002 0.000 1.104 139 I CB 1.659 39.542 38.000 -0.195 0.000 1.264 139 I HN 0.655 nan 8.210 nan 0.000 0.438 140 M N 6.596 126.211 119.600 0.025 0.000 2.321 140 M HA 0.418 4.898 4.480 -0.001 0.000 0.315 140 M C -1.614 174.519 176.300 -0.279 0.000 1.052 140 M CA -0.518 54.794 55.300 0.020 0.000 0.936 140 M CB 2.034 34.674 32.600 0.066 0.000 1.639 140 M HN 0.645 nan 8.290 nan 0.000 0.433 141 H N 4.666 123.446 119.070 -0.483 0.000 2.529 141 H HA 0.727 5.283 4.556 -0.001 0.000 0.348 141 H C -1.505 173.554 175.328 -0.449 0.000 1.079 141 H CA -0.619 54.881 56.048 -0.914 0.000 1.198 141 H CB 1.328 30.177 29.762 -1.522 0.000 1.521 141 H HN 0.947 nan 8.280 nan 0.000 0.514 142 C N 2.938 121.706 119.300 -0.887 0.000 3.318 142 C HA 0.428 4.887 4.460 -0.001 0.000 0.322 142 C C -0.476 174.237 174.990 -0.462 0.000 1.398 142 C CA -0.953 57.640 59.018 -0.708 0.000 1.339 142 C CB 1.071 28.655 27.740 -0.260 0.000 1.668 142 C HN 1.036 nan 8.230 nan 0.000 0.462 143 H N 1.197 120.046 119.070 -0.367 0.000 2.680 143 H HA 0.471 5.026 4.556 -0.001 0.000 0.224 143 H C 0.890 176.107 175.328 -0.186 0.000 1.866 143 H CA 0.066 56.006 56.048 -0.181 0.000 1.302 143 H CB 0.257 29.976 29.762 -0.070 0.000 1.709 143 H HN 0.917 nan 8.280 nan 0.000 0.537 144 A N 1.859 124.491 122.820 -0.312 0.000 2.505 144 A HA -0.023 4.296 4.320 -0.001 0.000 0.271 144 A C 1.559 179.012 177.584 -0.218 0.000 1.112 144 A CA -0.134 51.520 52.037 -0.639 0.000 0.781 144 A CB -0.050 18.436 19.000 -0.856 0.000 1.059 144 A HN 0.635 nan 8.150 nan 0.000 0.508 145 T N 2.757 117.291 114.554 -0.034 0.000 2.570 145 T HA -0.210 4.140 4.350 -0.001 0.000 0.266 145 T C 1.795 176.534 174.700 0.065 0.000 1.071 145 T CA 2.045 64.189 62.100 0.073 0.000 1.172 145 T CB -0.335 68.619 68.868 0.143 0.000 0.864 145 T HN 0.786 nan 8.240 nan 0.000 0.421 146 N N 0.922 119.655 118.700 0.055 0.000 2.188 146 N HA -0.019 4.721 4.740 -0.001 0.000 0.184 146 N C 1.809 177.376 175.510 0.094 0.000 1.018 146 N CA 0.692 53.788 53.050 0.077 0.000 0.858 146 N CB -0.379 38.150 38.487 0.070 0.000 0.989 146 N HN 0.134 nan 8.380 nan 0.000 0.426 147 L N 1.827 123.069 121.223 0.033 0.000 2.042 147 L HA -0.064 4.276 4.340 -0.001 0.000 0.210 147 L C 2.235 179.177 176.870 0.120 0.000 1.076 147 L CA 1.120 55.995 54.840 0.059 0.000 0.749 147 L CB -0.991 41.013 42.059 -0.093 0.000 0.893 147 L HN 0.124 nan 8.230 nan 0.000 0.432 148 I N -1.013 119.621 120.570 0.106 0.000 2.179 148 I HA -0.306 3.864 4.170 -0.001 0.000 0.242 148 I C 2.583 178.936 176.117 0.392 0.000 1.088 148 I CA 1.176 62.602 61.300 0.210 0.000 1.357 148 I CB -0.530 37.594 38.000 0.207 0.000 1.051 148 I HN 0.215 nan 8.210 nan 0.000 0.409 149 A N 1.093 124.099 122.820 0.310 0.000 1.883 149 A HA -0.200 4.119 4.320 -0.001 0.000 0.217 149 A C 2.306 180.125 177.584 0.392 0.000 1.186 149 A CA 1.599 53.827 52.037 0.318 0.000 0.624 149 A CB -1.017 18.078 19.000 0.158 0.000 0.822 149 A HN 0.409 nan 8.150 nan 0.000 0.444 150 L N 0.110 121.521 121.223 0.312 0.000 2.127 150 L HA -0.165 4.174 4.340 -0.001 0.000 0.211 150 L C 2.819 179.904 176.870 0.358 0.000 1.089 150 L CA 1.707 56.716 54.840 0.282 0.000 0.757 150 L CB -0.972 41.224 42.059 0.228 0.000 0.899 150 L HN 0.689 nan 8.230 nan 0.000 0.434 151 T N -3.981 110.813 114.554 0.401 0.000 3.098 151 T HA -0.188 4.162 4.350 -0.001 0.000 0.266 151 T C 1.232 176.035 174.700 0.172 0.000 1.145 151 T CA 0.874 63.104 62.100 0.217 0.000 1.092 151 T CB -0.415 68.361 68.868 -0.153 0.000 0.908 151 T HN 0.314 nan 8.240 nan 0.000 0.526 152 Y N -0.490 120.000 120.300 0.317 0.000 2.457 152 Y HA 0.540 5.089 4.550 -0.001 0.000 0.263 152 Y C 1.966 177.952 175.900 0.144 0.000 1.164 152 Y CA -0.523 57.755 58.100 0.298 0.000 1.274 152 Y CB 0.573 39.145 38.460 0.185 0.000 1.097 152 Y HN 0.174 nan 8.280 nan 0.000 0.523 153 V N -1.279 118.767 119.914 0.220 0.000 3.294 153 V HA 0.182 4.301 4.120 -0.001 0.000 0.255 153 V C 0.173 176.235 176.094 -0.054 0.000 1.528 153 V CA 0.054 62.392 62.300 0.064 0.000 1.086 153 V CB 0.707 32.562 31.823 0.054 0.000 0.906 153 V HN -0.029 nan 8.190 nan 0.000 0.433 154 L N 0.496 121.682 121.223 -0.062 0.000 2.358 154 L HA 0.487 4.826 4.340 -0.001 0.000 0.268 154 L C 0.370 177.217 176.870 -0.039 0.000 1.032 154 L CA -0.376 54.359 54.840 -0.176 0.000 0.805 154 L CB 1.377 43.153 42.059 -0.472 0.000 1.253 154 L HN 0.123 nan 8.230 nan 0.000 0.452 155 E N 1.238 121.407 120.200 -0.051 0.000 2.351 155 E HA -0.033 4.316 4.350 -0.001 0.000 0.266 155 E C -0.358 176.310 176.600 0.113 0.000 1.031 155 E CA -0.003 56.408 56.400 0.020 0.000 0.911 155 E CB 0.257 29.954 29.700 -0.004 0.000 0.986 155 E HN 0.458 nan 8.360 nan 0.000 0.446 156 N N 4.659 123.425 118.700 0.110 0.000 2.892 156 N HA -0.019 4.720 4.740 -0.001 0.000 0.300 156 N C -1.154 174.382 175.510 0.044 0.000 1.211 156 N CA 0.014 53.126 53.050 0.103 0.000 1.158 156 N CB 0.186 38.662 38.487 -0.018 0.000 1.455 156 N HN 0.379 nan 8.380 nan 0.000 0.524 157 D N -0.852 119.599 120.400 0.086 0.000 2.787 157 D HA 0.193 4.833 4.640 -0.001 0.000 0.246 157 D C 0.890 177.197 176.300 0.012 0.000 1.150 157 D CA -0.629 53.385 54.000 0.024 0.000 0.864 157 D CB 1.353 42.166 40.800 0.020 0.000 1.481 157 D HN -0.085 nan 8.370 nan 0.000 0.509 158 T N 2.051 116.572 114.554 -0.056 0.000 2.653 158 T HA -0.226 4.123 4.350 -0.001 0.000 0.268 158 T C 1.820 176.466 174.700 -0.089 0.000 1.035 158 T CA 1.942 63.972 62.100 -0.115 0.000 1.154 158 T CB -0.309 68.474 68.868 -0.142 0.000 0.862 158 T HN 0.580 nan 8.240 nan 0.000 0.441 159 A N 0.887 123.673 122.820 -0.057 0.000 1.873 159 A HA -0.015 4.304 4.320 -0.001 0.000 0.215 159 A C 2.670 180.207 177.584 -0.079 0.000 1.186 159 A CA 1.760 53.752 52.037 -0.074 0.000 0.616 159 A CB -0.975 18.005 19.000 -0.033 0.000 0.823 159 A HN 0.472 nan 8.150 nan 0.000 0.442 160 V N -2.658 117.239 119.914 -0.029 0.000 2.488 160 V HA -0.092 4.027 4.120 -0.001 0.000 0.246 160 V C 2.108 178.176 176.094 -0.044 0.000 1.046 160 V CA 2.017 64.293 62.300 -0.039 0.000 1.053 160 V CB -0.751 31.050 31.823 -0.037 0.000 0.679 160 V HN 0.359 nan 8.190 nan 0.000 0.458 161 F N 2.090 121.968 119.950 -0.121 0.000 2.102 161 F HA -0.071 4.455 4.527 -0.001 0.000 0.298 161 F C 2.609 178.302 175.800 -0.178 0.000 1.105 161 F CA 2.486 60.413 58.000 -0.121 0.000 1.239 161 F CB -0.775 38.147 39.000 -0.131 0.000 0.991 161 F HN 0.172 nan 8.300 nan 0.000 0.474 162 T N -0.319 114.194 114.554 -0.068 0.000 2.684 162 T HA -0.282 4.068 4.350 -0.001 0.000 0.267 162 T C 1.975 176.327 174.700 -0.579 0.000 1.036 162 T CA 1.829 63.702 62.100 -0.377 0.000 1.148 162 T CB -0.332 68.173 68.868 -0.604 0.000 0.863 162 T HN 0.098 nan 8.240 nan 0.000 0.436 163 R N 0.972 121.231 120.500 -0.402 0.000 2.081 163 R HA -0.063 4.276 4.340 -0.001 0.000 0.235 163 R C 2.435 178.733 176.300 -0.003 0.000 1.131 163 R CA 1.359 57.356 56.100 -0.172 0.000 0.960 163 R CB -0.476 29.809 30.300 -0.026 0.000 0.856 163 R HN 0.178 nan 8.270 nan 0.000 0.436 164 Q N 0.507 120.290 119.800 -0.028 0.000 2.050 164 Q HA -0.091 4.248 4.340 -0.001 0.000 0.202 164 Q C 2.222 178.264 176.000 0.069 0.000 0.980 164 Q CA 1.749 57.561 55.803 0.015 0.000 0.840 164 Q CB -0.363 28.337 28.738 -0.063 0.000 0.898 164 Q HN 0.427 nan 8.270 nan 0.000 0.424 165 L N -1.292 119.989 121.223 0.096 0.000 2.083 165 L HA -0.191 4.148 4.340 -0.001 0.000 0.209 165 L C 2.220 179.275 176.870 0.309 0.000 1.083 165 L CA 0.859 55.838 54.840 0.231 0.000 0.752 165 L CB -0.514 41.758 42.059 0.356 0.000 0.899 165 L HN 0.293 nan 8.230 nan 0.000 0.433 166 W N 0.886 122.252 121.300 0.110 0.000 2.363 166 W HA -0.135 4.524 4.660 -0.001 0.000 0.296 166 W C 2.491 178.993 176.519 -0.029 0.000 1.212 166 W CA 0.839 58.166 57.345 -0.029 0.000 1.260 166 W CB -0.627 28.811 29.460 -0.037 0.000 1.131 166 W HN 0.280 nan 8.180 nan 0.000 0.530 167 E N -1.189 119.148 120.200 0.229 0.000 2.208 167 E HA -0.049 4.300 4.350 -0.001 0.000 0.193 167 E C 2.351 178.992 176.600 0.067 0.000 0.988 167 E CA 0.967 57.440 56.400 0.122 0.000 0.828 167 E CB -0.587 29.172 29.700 0.098 0.000 0.763 167 E HN 0.180 nan 8.360 nan 0.000 0.478 168 G N 0.130 108.973 108.800 0.071 0.000 2.776 168 G HA2 -0.065 3.894 3.960 -0.001 0.000 0.209 168 G HA3 -0.065 3.894 3.960 -0.001 0.000 0.209 168 G C 0.259 175.180 174.900 0.035 0.000 1.145 168 G CA 0.158 45.277 45.100 0.031 0.000 0.791 168 G HN 0.022 nan 8.290 nan 0.000 0.530 169 S N -1.958 113.766 115.700 0.040 0.000 2.590 169 S HA 0.243 4.712 4.470 -0.001 0.000 0.286 169 S C 0.844 175.428 174.600 -0.025 0.000 1.147 169 S CA -0.524 57.685 58.200 0.014 0.000 0.963 169 S CB 1.101 64.322 63.200 0.035 0.000 1.124 169 S HN 0.082 nan 8.310 nan 0.000 0.458 170 T N 2.458 116.986 114.554 -0.044 0.000 2.680 170 T HA -0.231 4.118 4.350 -0.001 0.000 0.268 170 T C 1.864 176.466 174.700 -0.165 0.000 1.033 170 T CA 2.155 64.203 62.100 -0.087 0.000 1.152 170 T CB -0.284 68.541 68.868 -0.070 0.000 0.859 170 T HN 0.854 nan 8.240 nan 0.000 0.452 171 E N 0.410 120.511 120.200 -0.165 0.000 2.338 171 E HA -0.095 4.255 4.350 -0.001 0.000 0.197 171 E C 2.135 178.550 176.600 -0.309 0.000 1.007 171 E CA 0.921 57.175 56.400 -0.243 0.000 0.849 171 E CB -0.824 28.783 29.700 -0.154 0.000 0.774 171 E HN 0.499 nan 8.360 nan 0.000 0.506 172 C N 1.396 120.520 119.300 -0.293 0.000 2.401 172 C HA -0.144 4.316 4.460 -0.001 0.000 0.276 172 C C 2.493 176.982 174.990 -0.835 0.000 1.233 172 C CA 0.584 59.258 59.018 -0.572 0.000 1.753 172 C CB -1.122 26.409 27.740 -0.347 0.000 2.029 172 C HN 0.554 nan 8.230 nan 0.000 0.478 173 L N 1.207 121.988 121.223 -0.737 0.000 2.042 173 L HA -0.106 4.233 4.340 -0.001 0.000 0.210 173 L C 2.442 178.959 176.870 -0.588 0.000 1.076 173 L CA 2.125 56.344 54.840 -1.036 0.000 0.749 173 L CB -1.166 40.273 42.059 -1.034 0.000 0.893 173 L HN 0.257 nan 8.230 nan 0.000 0.432 174 V N -0.831 118.795 119.914 -0.481 0.000 2.358 174 V HA -0.205 3.914 4.120 -0.001 0.000 0.246 174 V C 2.695 178.657 176.094 -0.220 0.000 1.047 174 V CA 1.381 63.465 62.300 -0.359 0.000 1.035 174 V CB -0.453 31.039 31.823 -0.551 0.000 0.658 174 V HN 0.277 nan 8.190 nan 0.000 0.452 175 V N -0.006 119.774 119.914 -0.223 0.000 2.379 175 V HA -0.065 4.054 4.120 -0.001 0.000 0.245 175 V C 1.110 177.283 176.094 0.133 0.000 1.044 175 V CA 1.625 63.909 62.300 -0.028 0.000 1.036 175 V CB -0.514 31.337 31.823 0.047 0.000 0.664 175 V HN 0.725 nan 8.190 nan 0.000 0.453 176 F N -1.115 118.897 119.950 0.104 0.000 2.584 176 F HA 0.535 5.062 4.527 -0.001 0.000 0.328 176 F C -1.817 174.172 175.800 0.315 0.000 1.407 176 F CA -2.683 55.427 58.000 0.184 0.000 1.145 176 F CB -0.006 39.104 39.000 0.183 0.000 1.440 176 F HN -0.051 nan 8.300 nan 0.000 0.580 177 P HA -0.166 nan 4.420 nan 0.000 0.219 177 P C 0.440 177.993 177.300 0.422 0.000 1.146 177 P CA 1.403 64.622 63.100 0.198 0.000 0.808 177 P CB 0.390 32.111 31.700 0.035 0.000 0.779 178 D N -0.479 120.146 120.400 0.375 0.000 2.349 178 D HA 0.149 4.788 4.640 -0.001 0.000 0.224 178 D C 1.468 178.058 176.300 0.484 0.000 1.029 178 D CA 0.992 55.200 54.000 0.347 0.000 0.879 178 D CB -0.102 40.822 40.800 0.207 0.000 0.906 178 D HN 0.199 nan 8.370 nan 0.000 0.528 179 G N 0.469 109.599 108.800 0.549 0.000 2.741 179 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.222 179 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.222 179 G C -0.409 174.552 174.900 0.102 0.000 1.364 179 G CA -0.220 45.084 45.100 0.339 0.000 0.866 179 G HN 0.554 nan 8.290 nan 0.000 0.555 180 V N 0.342 120.139 119.914 -0.195 0.000 2.487 180 V HA 0.858 4.977 4.120 -0.001 0.000 0.298 180 V C 0.753 176.495 176.094 -0.588 0.000 1.028 180 V CA 0.703 62.782 62.300 -0.368 0.000 0.860 180 V CB 1.324 32.921 31.823 -0.377 0.000 0.991 180 V HN 2.296 nan 8.190 nan 0.000 0.427 181 G N 6.774 115.142 108.800 -0.720 0.000 2.415 181 G HA2 0.583 4.542 3.960 -0.001 0.000 0.269 181 G HA3 0.583 4.542 3.960 -0.001 0.000 0.269 181 G C -0.524 174.167 174.900 -0.348 0.000 1.209 181 G CA -0.628 44.108 45.100 -0.606 0.000 0.835 181 G HN 0.784 nan 8.290 nan 0.000 0.534 182 I N 1.926 122.327 120.570 -0.282 0.000 2.404 182 I HA 0.392 4.562 4.170 -0.001 0.000 0.293 182 I C 0.136 176.150 176.117 -0.172 0.000 0.992 182 I CA -0.713 60.430 61.300 -0.261 0.000 1.149 182 I CB 1.279 39.108 38.000 -0.285 0.000 1.315 182 I HN 0.221 nan 8.210 nan 0.000 0.446 183 L N 6.378 127.506 121.223 -0.157 0.000 2.387 183 L HA 0.510 4.849 4.340 -0.001 0.000 0.266 183 L C -2.008 174.761 176.870 -0.168 0.000 1.059 183 L CA -1.692 53.053 54.840 -0.159 0.000 0.801 183 L CB 1.340 43.273 42.059 -0.210 0.000 1.223 183 L HN 0.368 nan 8.230 nan 0.000 0.456 184 P HA -0.064 nan 4.420 nan 0.000 0.274 184 P C -0.944 176.298 177.300 -0.098 0.000 1.237 184 P CA -0.472 62.578 63.100 -0.083 0.000 0.793 184 P CB 0.388 32.063 31.700 -0.041 0.000 0.977 185 W N 3.424 124.609 121.300 -0.192 0.000 2.314 185 W HA 0.137 4.797 4.660 -0.001 0.000 0.339 185 W C -0.542 175.872 176.519 -0.176 0.000 1.293 185 W CA 0.658 57.903 57.345 -0.167 0.000 1.288 185 W CB 0.043 29.520 29.460 0.028 0.000 1.186 185 W HN 0.233 nan 8.180 nan 0.000 0.566 186 M N 5.340 124.291 119.600 -1.083 0.000 2.593 186 M HA 0.262 4.741 4.480 -0.001 0.000 0.290 186 M C -0.776 174.568 176.300 -1.595 0.000 1.244 186 M CA -1.391 53.303 55.300 -1.010 0.000 0.857 186 M CB 1.622 33.799 32.600 -0.706 0.000 1.738 186 M HN -0.066 nan 8.290 nan 0.000 0.461 187 V N 3.944 123.310 119.914 -0.914 0.000 2.529 187 V HA 0.132 4.251 4.120 -0.001 0.000 0.292 187 V C -1.837 173.946 176.094 -0.518 0.000 1.028 187 V CA -0.730 61.210 62.300 -0.601 0.000 1.074 187 V CB -0.104 31.624 31.823 -0.159 0.000 0.958 187 V HN 0.599 nan 8.190 nan 0.000 0.481 188 P HA 0.262 nan 4.420 nan 0.000 0.274 188 P C 0.688 177.934 177.300 -0.090 0.000 1.246 188 P CA 0.587 63.540 63.100 -0.245 0.000 0.795 188 P CB 0.936 32.708 31.700 0.120 0.000 1.006 189 G N -0.468 108.320 108.800 -0.019 0.000 2.143 189 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.248 189 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.248 189 G C 0.252 175.139 174.900 -0.022 0.000 0.991 189 G CA 0.493 45.613 45.100 0.034 0.000 0.689 189 G HN 0.942 nan 8.290 nan 0.000 0.522 190 T N -3.558 110.946 114.554 -0.084 0.000 2.949 190 T HA 0.637 4.986 4.350 -0.001 0.000 0.287 190 T C 0.750 175.400 174.700 -0.084 0.000 1.034 190 T CA 0.321 62.370 62.100 -0.085 0.000 1.018 190 T CB 1.854 70.646 68.868 -0.126 0.000 1.135 190 T HN -0.120 nan 8.240 nan 0.000 0.532 191 D N 0.108 120.469 120.400 -0.065 0.000 2.178 191 D HA -0.000 4.639 4.640 -0.001 0.000 0.202 191 D C 1.784 178.030 176.300 -0.089 0.000 0.974 191 D CA 0.970 54.937 54.000 -0.056 0.000 0.841 191 D CB 0.032 40.811 40.800 -0.035 0.000 0.953 191 D HN 0.674 nan 8.370 nan 0.000 0.478 192 E N 0.463 120.595 120.200 -0.114 0.000 2.051 192 E HA -0.099 4.250 4.350 -0.001 0.000 0.192 192 E C 2.017 178.496 176.600 -0.201 0.000 0.991 192 E CA 0.401 56.719 56.400 -0.137 0.000 0.799 192 E CB -0.199 29.420 29.700 -0.135 0.000 0.748 192 E HN 0.321 nan 8.360 nan 0.000 0.449 193 I N 0.291 120.690 120.570 -0.286 0.000 2.394 193 I HA -0.135 4.035 4.170 -0.001 0.000 0.251 193 I C 1.981 177.920 176.117 -0.297 0.000 1.136 193 I CA 1.171 62.207 61.300 -0.441 0.000 1.425 193 I CB -0.234 37.321 38.000 -0.742 0.000 1.079 193 I HN 0.196 nan 8.210 nan 0.000 0.425 194 G N -0.130 108.563 108.800 -0.180 0.000 2.433 194 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.216 194 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.216 194 G C 1.461 176.299 174.900 -0.104 0.000 1.186 194 G CA 0.753 45.789 45.100 -0.107 0.000 0.779 194 G HN 0.350 nan 8.290 nan 0.000 0.543 195 Q N 0.195 119.939 119.800 -0.093 0.000 2.061 195 Q HA 0.002 4.342 4.340 -0.001 0.000 0.204 195 Q C 2.895 178.841 176.000 -0.090 0.000 0.984 195 Q CA 2.053 57.812 55.803 -0.074 0.000 0.846 195 Q CB -0.460 28.238 28.738 -0.066 0.000 0.902 195 Q HN 0.442 nan 8.270 nan 0.000 0.421 196 A N -0.741 122.003 122.820 -0.127 0.000 1.933 196 A HA -0.206 4.113 4.320 -0.001 0.000 0.218 196 A C 2.236 179.752 177.584 -0.113 0.000 1.175 196 A CA 1.988 53.948 52.037 -0.129 0.000 0.628 196 A CB -0.950 17.940 19.000 -0.184 0.000 0.814 196 A HN 0.441 nan 8.150 nan 0.000 0.444 197 T N 0.215 114.690 114.554 -0.131 0.000 2.737 197 T HA 0.012 4.362 4.350 -0.001 0.000 0.265 197 T C 2.255 176.884 174.700 -0.120 0.000 1.038 197 T CA 1.532 63.554 62.100 -0.130 0.000 1.144 197 T CB -0.467 68.261 68.868 -0.234 0.000 0.866 197 T HN 0.597 nan 8.240 nan 0.000 0.434 198 A N 1.222 123.981 122.820 -0.102 0.000 1.940 198 A HA -0.164 4.155 4.320 -0.001 0.000 0.219 198 A C 2.326 179.887 177.584 -0.038 0.000 1.176 198 A CA 1.388 53.389 52.037 -0.060 0.000 0.631 198 A CB -0.622 18.360 19.000 -0.031 0.000 0.814 198 A HN 0.413 nan 8.150 nan 0.000 0.446 199 Q N -0.785 118.990 119.800 -0.041 0.000 2.084 199 Q HA -0.168 4.171 4.340 -0.001 0.000 0.202 199 Q C 1.878 177.869 176.000 -0.015 0.000 0.978 199 Q CA 1.416 57.202 55.803 -0.028 0.000 0.844 199 Q CB -0.149 28.567 28.738 -0.036 0.000 0.898 199 Q HN 0.653 nan 8.270 nan 0.000 0.426 200 E N -0.049 120.147 120.200 -0.007 0.000 2.150 200 E HA -0.125 4.225 4.350 -0.001 0.000 0.193 200 E C 1.817 178.460 176.600 0.072 0.000 0.985 200 E CA 0.619 57.055 56.400 0.060 0.000 0.814 200 E CB -0.032 29.693 29.700 0.042 0.000 0.752 200 E HN 0.343 nan 8.360 nan 0.000 0.466 201 M N 0.593 120.197 119.600 0.007 0.000 2.549 201 M HA -0.112 4.367 4.480 -0.001 0.000 0.260 201 M C 1.717 178.008 176.300 -0.014 0.000 1.076 201 M CA 1.128 56.428 55.300 -0.000 0.000 1.090 201 M CB -0.586 31.999 32.600 -0.025 0.000 1.418 201 M HN 0.112 nan 8.290 nan 0.000 0.486 202 Q N -0.365 119.416 119.800 -0.032 0.000 2.297 202 Q HA -0.102 4.237 4.340 -0.001 0.000 0.204 202 Q C 1.373 177.314 176.000 -0.098 0.000 0.962 202 Q CA 0.947 56.723 55.803 -0.045 0.000 0.879 202 Q CB 0.146 28.860 28.738 -0.039 0.000 0.947 202 Q HN 0.484 nan 8.270 nan 0.000 0.462 203 K N -1.084 119.197 120.400 -0.197 0.000 2.425 203 K HA 0.171 4.491 4.320 -0.001 0.000 0.201 203 K C -0.399 175.844 176.600 -0.596 0.000 1.128 203 K CA 0.133 56.166 56.287 -0.423 0.000 1.000 203 K CB 0.866 33.000 32.500 -0.610 0.000 0.961 203 K HN 0.147 nan 8.250 nan 0.000 0.555 204 H N -1.653 117.424 119.070 0.011 0.000 2.928 204 H HA 0.150 4.706 4.556 -0.001 0.000 0.371 204 H C 0.307 175.638 175.328 0.006 0.000 1.186 204 H CA -0.683 55.375 56.048 0.018 0.000 1.134 204 H CB 1.962 31.716 29.762 -0.014 0.000 1.824 204 H HN -0.074 nan 8.280 nan 0.000 0.554 205 S N 0.699 116.486 115.700 0.145 0.000 2.524 205 S HA 0.196 4.665 4.470 -0.001 0.000 0.215 205 S C -0.058 174.547 174.600 0.010 0.000 0.986 205 S CA -0.012 58.231 58.200 0.071 0.000 0.911 205 S CB 0.329 63.582 63.200 0.088 0.000 0.805 205 S HN 0.190 nan 8.310 nan 0.000 0.501 206 L N 2.080 123.288 121.223 -0.026 0.000 2.385 206 L HA 0.701 5.040 4.340 -0.001 0.000 0.273 206 L C -1.057 175.720 176.870 -0.156 0.000 0.990 206 L CA -0.953 53.800 54.840 -0.145 0.000 0.821 206 L CB 1.966 43.844 42.059 -0.302 0.000 1.279 206 L HN 0.089 nan 8.230 nan 0.000 0.412 207 V N 4.878 124.691 119.914 -0.168 0.000 2.686 207 V HA 0.520 4.640 4.120 -0.001 0.000 0.306 207 V C -0.321 175.643 176.094 -0.216 0.000 1.065 207 V CA -0.674 61.519 62.300 -0.179 0.000 0.894 207 V CB 2.326 34.068 31.823 -0.135 0.000 1.004 207 V HN 0.509 nan 8.190 nan 0.000 0.424 208 L N 3.297 124.378 121.223 -0.237 0.000 2.322 208 L HA 0.545 4.884 4.340 -0.001 0.000 0.279 208 L C -1.269 175.594 176.870 -0.012 0.000 1.036 208 L CA -0.388 54.307 54.840 -0.241 0.000 0.807 208 L CB 1.890 43.666 42.059 -0.473 0.000 1.226 208 L HN 0.599 nan 8.230 nan 0.000 0.433 209 W N 3.694 124.836 121.300 -0.264 0.000 2.338 209 W HA 0.392 5.052 4.660 -0.001 0.000 0.315 209 W C -2.186 174.177 176.519 -0.260 0.000 1.005 209 W CA -3.124 54.053 57.345 -0.280 0.000 1.380 209 W CB 0.415 29.694 29.460 -0.302 0.000 1.235 209 W HN 0.157 nan 8.180 nan 0.000 0.409 210 P HA -0.101 nan 4.420 nan 0.000 0.264 210 P C 0.065 177.089 177.300 -0.462 0.000 1.179 210 P CA 0.808 63.522 63.100 -0.642 0.000 0.763 210 P CB 0.111 31.158 31.700 -1.088 0.000 0.806 211 F N -1.812 118.111 119.950 -0.045 0.000 3.069 211 F HA -0.315 4.211 4.527 -0.001 0.000 0.285 211 F C 1.088 177.035 175.800 0.244 0.000 0.827 211 F CA 1.005 59.020 58.000 0.023 0.000 1.108 211 F CB -2.207 36.792 39.000 -0.001 0.000 1.252 211 F HN 0.609 nan 8.300 nan 0.000 0.483 212 H N -1.535 117.642 119.070 0.179 0.000 1.985 212 H HA 0.575 5.130 4.556 -0.001 0.000 0.159 212 H C 1.272 176.598 175.328 -0.004 0.000 1.010 212 H CA 0.386 56.507 56.048 0.122 0.000 1.075 212 H CB 1.308 31.232 29.762 0.270 0.000 0.963 212 H HN 0.213 nan 8.280 nan 0.000 0.330 213 G N 0.700 109.669 108.800 0.281 0.000 2.392 213 G HA2 0.345 4.304 3.960 -0.001 0.000 0.260 213 G HA3 0.345 4.304 3.960 -0.001 0.000 0.260 213 G C -1.959 172.900 174.900 -0.067 0.000 1.226 213 G CA 0.084 45.246 45.100 0.103 0.000 0.913 213 G HN 0.388 nan 8.290 nan 0.000 0.483 214 V N -0.687 119.122 119.914 -0.175 0.000 3.040 214 V HA 0.918 5.037 4.120 -0.001 0.000 0.312 214 V C -1.663 174.280 176.094 -0.251 0.000 1.115 214 V CA -0.993 61.160 62.300 -0.245 0.000 0.998 214 V CB 1.976 33.609 31.823 -0.317 0.000 1.042 214 V HN 0.693 nan 8.190 nan 0.000 0.433 215 F N 2.302 121.996 119.950 -0.426 0.000 2.529 215 F HA 0.869 5.396 4.527 -0.001 0.000 0.320 215 F C 0.548 176.176 175.800 -0.287 0.000 1.118 215 F CA -0.085 57.679 58.000 -0.394 0.000 0.915 215 F CB 2.406 41.088 39.000 -0.530 0.000 1.161 215 F HN 0.701 nan 8.300 nan 0.000 0.445 216 G N 0.676 109.420 108.800 -0.094 0.000 2.574 216 G HA2 0.566 4.526 3.960 -0.001 0.000 0.299 216 G HA3 0.566 4.526 3.960 -0.001 0.000 0.299 216 G C -1.740 173.145 174.900 -0.025 0.000 1.298 216 G CA -0.815 44.243 45.100 -0.070 0.000 0.952 216 G HN 0.597 nan 8.290 nan 0.000 0.477 217 S N -1.140 114.559 115.700 -0.001 0.000 2.548 217 S HA 0.917 5.386 4.470 -0.001 0.000 0.286 217 S C -0.008 174.625 174.600 0.055 0.000 1.098 217 S CA 0.174 58.384 58.200 0.016 0.000 0.930 217 S CB 1.644 64.846 63.200 0.003 0.000 1.070 217 S HN 1.766 nan 8.310 nan 0.000 0.480 218 G N 2.525 111.375 108.800 0.083 0.000 2.559 218 G HA2 0.521 4.481 3.960 -0.001 0.000 0.291 218 G HA3 0.521 4.481 3.960 -0.001 0.000 0.291 218 G C -2.850 172.120 174.900 0.116 0.000 1.424 218 G CA -0.878 44.281 45.100 0.098 0.000 0.786 218 G HN 0.409 nan 8.290 nan 0.000 0.485 219 P HA 0.064 nan 4.420 nan 0.000 0.217 219 P C 1.015 178.386 177.300 0.118 0.000 1.151 219 P CA 1.645 64.806 63.100 0.101 0.000 0.828 219 P CB 0.143 31.889 31.700 0.076 0.000 0.788 220 T N -4.784 109.845 114.554 0.125 0.000 2.887 220 T HA 0.369 4.718 4.350 -0.001 0.000 0.292 220 T C 0.819 175.625 174.700 0.177 0.000 1.087 220 T CA -0.832 61.356 62.100 0.146 0.000 1.009 220 T CB 0.766 69.697 68.868 0.104 0.000 1.203 220 T HN -0.304 nan 8.240 nan 0.000 0.518 221 L N 0.957 122.302 121.223 0.204 0.000 2.012 221 L HA -0.014 4.325 4.340 -0.001 0.000 0.210 221 L C 2.193 179.187 176.870 0.206 0.000 1.073 221 L CA 1.898 56.863 54.840 0.210 0.000 0.748 221 L CB -1.382 40.802 42.059 0.208 0.000 0.891 221 L HN 0.765 nan 8.230 nan 0.000 0.431 222 D N -0.713 119.783 120.400 0.159 0.000 2.117 222 D HA -0.153 4.487 4.640 -0.001 0.000 0.197 222 D C 2.112 178.532 176.300 0.199 0.000 0.987 222 D CA 0.986 55.077 54.000 0.152 0.000 0.829 222 D CB 0.099 40.954 40.800 0.091 0.000 0.961 222 D HN 0.421 nan 8.370 nan 0.000 0.460 223 E N 0.102 120.400 120.200 0.163 0.000 2.107 223 E HA -0.076 4.273 4.350 -0.001 0.000 0.191 223 E C 2.052 178.754 176.600 0.170 0.000 0.982 223 E CA 0.867 57.360 56.400 0.154 0.000 0.809 223 E CB -0.362 29.410 29.700 0.120 0.000 0.756 223 E HN 0.271 nan 8.360 nan 0.000 0.459 224 T N 1.376 116.037 114.554 0.178 0.000 2.777 224 T HA -0.108 4.241 4.350 -0.001 0.000 0.266 224 T C 1.619 176.428 174.700 0.181 0.000 1.040 224 T CA 0.869 63.060 62.100 0.151 0.000 1.141 224 T CB -0.446 68.512 68.868 0.150 0.000 0.868 224 T HN 0.143 nan 8.240 nan 0.000 0.444 225 F N 2.067 122.089 119.950 0.121 0.000 2.134 225 F HA 0.009 4.535 4.527 -0.001 0.000 0.299 225 F C 2.435 178.335 175.800 0.167 0.000 1.097 225 F CA 1.371 59.469 58.000 0.163 0.000 1.264 225 F CB -0.631 38.468 39.000 0.164 0.000 1.001 225 F HN 0.192 nan 8.300 nan 0.000 0.479 226 G N 0.421 109.456 108.800 0.391 0.000 2.432 226 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.219 226 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.219 226 G C 1.528 176.524 174.900 0.159 0.000 1.135 226 G CA 0.997 46.267 45.100 0.283 0.000 0.767 226 G HN 0.445 nan 8.290 nan 0.000 0.550 227 L N 0.595 121.889 121.223 0.118 0.000 2.005 227 L HA 0.117 4.456 4.340 -0.001 0.000 0.207 227 L C 2.649 179.510 176.870 -0.014 0.000 1.072 227 L CA 1.430 56.325 54.840 0.090 0.000 0.744 227 L CB -0.432 41.672 42.059 0.076 0.000 0.895 227 L HN 0.236 nan 8.230 nan 0.000 0.433 228 I N -0.217 120.284 120.570 -0.114 0.000 2.226 228 I HA -0.261 3.909 4.170 -0.001 0.000 0.245 228 I C 2.170 178.125 176.117 -0.270 0.000 1.100 228 I CA 1.541 62.671 61.300 -0.283 0.000 1.374 228 I CB -0.520 37.232 38.000 -0.414 0.000 1.057 228 I HN 0.358 nan 8.210 nan 0.000 0.413 229 D N 0.569 120.890 120.400 -0.131 0.000 2.149 229 D HA -0.159 4.480 4.640 -0.001 0.000 0.198 229 D C 2.107 178.466 176.300 0.098 0.000 0.990 229 D CA 1.510 55.560 54.000 0.083 0.000 0.839 229 D CB 0.043 40.983 40.800 0.234 0.000 0.948 229 D HN 0.194 nan 8.370 nan 0.000 0.460 230 T N -0.286 114.338 114.554 0.116 0.000 2.674 230 T HA -0.105 4.245 4.350 -0.001 0.000 0.265 230 T C 1.959 176.785 174.700 0.209 0.000 1.039 230 T CA 1.697 63.906 62.100 0.183 0.000 1.150 230 T CB -0.557 68.462 68.868 0.252 0.000 0.864 230 T HN 0.234 nan 8.240 nan 0.000 0.427 231 A N 1.476 124.378 122.820 0.137 0.000 1.908 231 A HA -0.160 4.160 4.320 -0.001 0.000 0.218 231 A C 2.199 179.776 177.584 -0.011 0.000 1.181 231 A CA 2.113 54.157 52.037 0.012 0.000 0.627 231 A CB -0.619 18.171 19.000 -0.350 0.000 0.818 231 A HN 0.501 nan 8.150 nan 0.000 0.445 232 E N -0.073 120.071 120.200 -0.093 0.000 2.208 232 E HA -0.151 4.198 4.350 -0.001 0.000 0.193 232 E C 1.873 178.501 176.600 0.046 0.000 0.988 232 E CA 1.524 57.870 56.400 -0.090 0.000 0.828 232 E CB -0.110 29.420 29.700 -0.284 0.000 0.763 232 E HN 0.445 nan 8.360 nan 0.000 0.478 233 K N -0.024 120.432 120.400 0.093 0.000 2.057 233 K HA 0.006 4.325 4.320 -0.001 0.000 0.206 233 K C 2.177 178.826 176.600 0.082 0.000 1.050 233 K CA 1.617 57.967 56.287 0.105 0.000 0.935 233 K CB -0.898 31.670 32.500 0.114 0.000 0.715 233 K HN 0.084 nan 8.250 nan 0.000 0.439 234 S N -0.424 115.336 115.700 0.101 0.000 2.368 234 S HA -0.078 4.391 4.470 -0.001 0.000 0.225 234 S C 1.953 176.590 174.600 0.062 0.000 1.030 234 S CA 1.336 59.595 58.200 0.098 0.000 0.999 234 S CB -0.583 62.723 63.200 0.176 0.000 0.844 234 S HN 0.461 nan 8.310 nan 0.000 0.459 235 A N 0.926 123.788 122.820 0.070 0.000 1.902 235 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 235 A C 2.163 179.770 177.584 0.037 0.000 1.181 235 A CA 1.892 53.966 52.037 0.061 0.000 0.623 235 A CB -0.983 18.061 19.000 0.073 0.000 0.818 235 A HN 0.736 nan 8.150 nan 0.000 0.443 236 Q N -0.234 119.593 119.800 0.045 0.000 2.084 236 Q HA -0.144 4.196 4.340 -0.001 0.000 0.202 236 Q C 1.974 177.977 176.000 0.005 0.000 0.978 236 Q CA 2.043 57.870 55.803 0.041 0.000 0.844 236 Q CB -0.232 28.545 28.738 0.065 0.000 0.898 236 Q HN 0.419 nan 8.270 nan 0.000 0.426 237 V N 1.167 121.076 119.914 -0.007 0.000 2.261 237 V HA -0.298 3.821 4.120 -0.001 0.000 0.246 237 V C 2.401 178.419 176.094 -0.127 0.000 1.047 237 V CA 1.716 63.989 62.300 -0.045 0.000 1.015 237 V CB -0.600 31.203 31.823 -0.032 0.000 0.642 237 V HN 0.403 nan 8.190 nan 0.000 0.446 238 L N -0.342 120.779 121.223 -0.170 0.000 2.042 238 L HA -0.188 4.151 4.340 -0.001 0.000 0.210 238 L C 2.486 179.119 176.870 -0.395 0.000 1.076 238 L CA 1.286 55.878 54.840 -0.413 0.000 0.749 238 L CB -0.843 41.030 42.059 -0.310 0.000 0.893 238 L HN 0.206 nan 8.230 nan 0.000 0.432 239 V N -0.096 119.756 119.914 -0.103 0.000 2.407 239 V HA -0.292 3.827 4.120 -0.001 0.000 0.248 239 V C 2.484 178.570 176.094 -0.013 0.000 1.055 239 V CA 1.807 64.116 62.300 0.015 0.000 1.049 239 V CB -0.541 31.319 31.823 0.062 0.000 0.662 239 V HN 0.427 nan 8.190 nan 0.000 0.455 240 K N -0.374 119.997 120.400 -0.049 0.000 2.025 240 K HA -0.101 4.219 4.320 -0.001 0.000 0.207 240 K C 2.067 178.632 176.600 -0.058 0.000 1.049 240 K CA 1.279 57.545 56.287 -0.034 0.000 0.933 240 K CB -0.407 32.076 32.500 -0.029 0.000 0.714 240 K HN 0.305 nan 8.250 nan 0.000 0.438 241 V N 0.840 120.666 119.914 -0.146 0.000 2.287 241 V HA -0.289 3.830 4.120 -0.001 0.000 0.248 241 V C 1.970 178.016 176.094 -0.079 0.000 1.053 241 V CA 1.767 63.968 62.300 -0.164 0.000 1.027 241 V CB -0.670 30.985 31.823 -0.279 0.000 0.646 241 V HN 0.314 nan 8.190 nan 0.000 0.447 242 Y N 0.306 120.606 120.300 -0.000 0.000 2.224 242 Y HA -0.197 4.353 4.550 -0.001 0.000 0.289 242 Y C 2.788 178.688 175.900 0.000 0.000 1.146 242 Y CA 0.955 59.053 58.100 -0.003 0.000 1.182 242 Y CB -0.346 38.110 38.460 -0.007 0.000 0.983 242 Y HN 0.201 nan 8.280 nan 0.000 0.524 243 S N -0.033 115.749 115.700 0.136 0.000 2.474 243 S HA -0.133 4.336 4.470 -0.001 0.000 0.235 243 S C 1.550 176.182 174.600 0.053 0.000 0.997 243 S CA 1.023 59.269 58.200 0.077 0.000 0.949 243 S CB -0.226 63.004 63.200 0.050 0.000 0.766 243 S HN 0.447 nan 8.310 nan 0.000 0.517 244 M N 0.139 119.766 119.600 0.045 0.000 2.428 244 M HA 0.205 4.685 4.480 -0.001 0.000 0.239 244 M C 1.441 177.765 176.300 0.040 0.000 1.121 244 M CA 0.340 55.659 55.300 0.030 0.000 1.019 244 M CB 0.568 33.175 32.600 0.012 0.000 1.485 244 M HN 0.485 nan 8.290 nan 0.000 0.484 245 G N 0.180 109.019 108.800 0.065 0.000 2.211 245 G HA2 -0.031 3.929 3.960 -0.001 0.000 0.201 245 G HA3 -0.031 3.929 3.960 -0.001 0.000 0.201 245 G C 0.361 175.315 174.900 0.090 0.000 0.997 245 G CA -0.350 44.788 45.100 0.063 0.000 0.652 245 G HN 0.873 nan 8.290 nan 0.000 0.500 246 G N -0.822 108.055 108.800 0.128 0.000 2.497 246 G HA2 0.298 4.258 3.960 -0.001 0.000 0.686 246 G HA3 0.298 4.258 3.960 -0.001 0.000 0.686 246 G C -0.144 174.815 174.900 0.099 0.000 1.288 246 G CA -0.129 45.080 45.100 0.183 0.000 0.899 246 G HN 0.989 nan 8.290 nan 0.000 0.608 247 M N 1.012 120.676 119.600 0.108 0.000 2.246 247 M HA 0.219 4.699 4.480 -0.001 0.000 0.350 247 M C 1.606 177.932 176.300 0.043 0.000 1.406 247 M CA 0.510 55.841 55.300 0.053 0.000 1.089 247 M CB 0.942 33.577 32.600 0.059 0.000 1.782 247 M HN 0.708 nan 8.290 nan 0.000 0.457 248 K N 2.876 123.292 120.400 0.026 0.000 2.354 248 K HA 0.083 4.403 4.320 -0.001 0.000 0.194 248 K C 0.017 176.629 176.600 0.020 0.000 1.045 248 K CA 0.454 56.755 56.287 0.023 0.000 1.026 248 K CB 0.717 33.228 32.500 0.019 0.000 0.866 248 K HN 0.731 nan 8.250 nan 0.000 0.530 249 Q N -0.108 119.703 119.800 0.018 0.000 2.534 249 Q HA 0.371 4.710 4.340 -0.001 0.000 0.290 249 Q C -1.236 174.774 176.000 0.017 0.000 0.991 249 Q CA -0.754 55.059 55.803 0.017 0.000 0.783 249 Q CB 1.896 30.642 28.738 0.013 0.000 1.470 249 Q HN 0.015 nan 8.270 nan 0.000 0.406 250 T N -0.714 113.852 114.554 0.020 0.000 2.677 250 T HA 0.500 4.849 4.350 -0.001 0.000 0.305 250 T C -1.134 173.581 174.700 0.026 0.000 1.569 250 T CA -0.702 61.411 62.100 0.022 0.000 0.984 250 T CB 1.000 69.888 68.868 0.032 0.000 1.629 250 T HN 0.552 nan 8.240 nan 0.000 0.494 251 I N 3.542 124.131 120.570 0.031 0.000 2.517 251 I HA 0.253 4.422 4.170 -0.001 0.000 0.285 251 I C 1.204 177.346 176.117 0.042 0.000 1.106 251 I CA -0.192 61.126 61.300 0.030 0.000 1.402 251 I CB 0.954 38.971 38.000 0.028 0.000 1.399 251 I HN 0.666 nan 8.210 nan 0.000 0.535 252 S N 6.653 122.374 115.700 0.034 0.000 2.645 252 S HA 0.282 4.751 4.470 -0.001 0.000 0.266 252 S C 1.208 175.835 174.600 0.046 0.000 1.258 252 S CA -0.652 57.572 58.200 0.040 0.000 0.990 252 S CB 1.644 64.861 63.200 0.029 0.000 0.967 252 S HN 0.719 nan 8.310 nan 0.000 0.556 253 R N 0.527 121.059 120.500 0.054 0.000 2.103 253 R HA -0.180 4.160 4.340 -0.001 0.000 0.242 253 R C 2.236 178.557 176.300 0.036 0.000 1.142 253 R CA 2.098 58.234 56.100 0.060 0.000 0.960 253 R CB -0.651 29.686 30.300 0.061 0.000 0.858 253 R HN 0.958 nan 8.270 nan 0.000 0.439 254 E N 0.278 120.493 120.200 0.026 0.000 2.085 254 E HA -0.221 4.128 4.350 -0.001 0.000 0.194 254 E C 1.671 178.275 176.600 0.006 0.000 0.994 254 E CA 1.601 58.010 56.400 0.015 0.000 0.801 254 E CB 0.070 29.779 29.700 0.015 0.000 0.743 254 E HN 0.461 nan 8.360 nan 0.000 0.453 255 E N 0.319 120.522 120.200 0.006 0.000 2.072 255 E HA -0.173 4.177 4.350 -0.001 0.000 0.191 255 E C 2.295 178.881 176.600 -0.025 0.000 0.985 255 E CA 0.980 57.378 56.400 -0.003 0.000 0.801 255 E CB -0.058 29.643 29.700 0.002 0.000 0.750 255 E HN 0.302 nan 8.360 nan 0.000 0.452 256 L N 0.610 121.814 121.223 -0.032 0.000 2.042 256 L HA -0.221 4.118 4.340 -0.001 0.000 0.210 256 L C 2.414 179.221 176.870 -0.105 0.000 1.076 256 L CA 1.031 55.814 54.840 -0.096 0.000 0.749 256 L CB -0.381 41.638 42.059 -0.066 0.000 0.893 256 L HN 0.171 nan 8.230 nan 0.000 0.432 257 I N -0.264 120.277 120.570 -0.049 0.000 2.226 257 I HA -0.272 3.897 4.170 -0.001 0.000 0.245 257 I C 2.777 178.876 176.117 -0.030 0.000 1.100 257 I CA 1.213 62.491 61.300 -0.036 0.000 1.374 257 I CB -0.441 37.555 38.000 -0.007 0.000 1.057 257 I HN 0.186 nan 8.210 nan 0.000 0.413 258 A N 0.457 123.266 122.820 -0.018 0.000 1.933 258 A HA -0.207 4.113 4.320 -0.001 0.000 0.218 258 A C 2.247 179.836 177.584 0.008 0.000 1.175 258 A CA 1.473 53.506 52.037 -0.007 0.000 0.628 258 A CB -0.776 18.223 19.000 -0.002 0.000 0.814 258 A HN 0.375 nan 8.150 nan 0.000 0.444 259 L N 0.058 121.284 121.223 0.006 0.000 2.017 259 L HA -0.044 4.296 4.340 -0.001 0.000 0.208 259 L C 2.443 179.356 176.870 0.071 0.000 1.073 259 L CA 2.343 57.213 54.840 0.050 0.000 0.745 259 L CB -1.000 41.025 42.059 -0.056 0.000 0.894 259 L HN 0.308 nan 8.230 nan 0.000 0.432 260 G N -1.142 107.634 108.800 -0.039 0.000 2.422 260 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.218 260 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.218 260 G C 1.721 176.629 174.900 0.013 0.000 1.146 260 G CA 0.700 45.775 45.100 -0.042 0.000 0.769 260 G HN 0.347 nan 8.290 nan 0.000 0.547 261 K N -0.027 120.373 120.400 0.000 0.000 2.001 261 K HA -0.076 4.244 4.320 -0.001 0.000 0.208 261 K C 2.607 179.187 176.600 -0.033 0.000 1.048 261 K CA 1.235 57.514 56.287 -0.013 0.000 0.932 261 K CB -0.116 32.372 32.500 -0.020 0.000 0.715 261 K HN 0.164 nan 8.250 nan 0.000 0.437 262 R N 0.417 120.893 120.500 -0.041 0.000 2.120 262 R HA -0.095 4.244 4.340 -0.001 0.000 0.234 262 R C 1.291 177.380 176.300 -0.352 0.000 1.123 262 R CA 1.470 57.449 56.100 -0.202 0.000 0.975 262 R CB -0.229 29.922 30.300 -0.249 0.000 0.866 262 R HN 0.071 nan 8.270 nan 0.000 0.446 263 F N -0.112 119.803 119.950 -0.058 0.000 2.660 263 F HA 0.373 4.899 4.527 -0.001 0.000 0.302 263 F C 1.210 176.982 175.800 -0.046 0.000 1.103 263 F CA 0.277 58.245 58.000 -0.054 0.000 1.340 263 F CB 0.566 39.525 39.000 -0.069 0.000 1.048 263 F HN 0.232 nan 8.300 nan 0.000 0.551 264 G N 1.654 110.484 108.800 0.049 0.000 2.338 264 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.296 264 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.296 264 G C -0.467 174.457 174.900 0.040 0.000 1.040 264 G CA 0.233 45.348 45.100 0.024 0.000 1.004 264 G HN 0.244 nan 8.290 nan 0.000 0.509 265 V N -0.066 119.870 119.914 0.036 0.000 2.735 265 V HA 0.851 4.971 4.120 -0.001 0.000 0.310 265 V C 0.404 176.497 176.094 -0.002 0.000 1.061 265 V CA 0.073 62.384 62.300 0.018 0.000 0.913 265 V CB 2.415 34.244 31.823 0.010 0.000 1.005 265 V HN 0.862 nan 8.190 nan 0.000 0.428 266 T N 5.702 120.264 114.554 0.013 0.000 2.821 266 T HA 0.570 4.919 4.350 -0.001 0.000 0.307 266 T C -2.612 172.113 174.700 0.043 0.000 1.034 266 T CA -1.742 60.370 62.100 0.020 0.000 0.953 266 T CB 1.253 70.139 68.868 0.030 0.000 0.968 266 T HN 0.441 nan 8.240 nan 0.000 0.462 267 P HA 0.182 nan 4.420 nan 0.000 0.268 267 P C -0.030 177.440 177.300 0.283 0.000 1.205 267 P CA -0.773 62.371 63.100 0.073 0.000 0.771 267 P CB 0.323 31.939 31.700 -0.140 0.000 0.858 268 L N 2.894 124.410 121.223 0.487 0.000 2.700 268 L HA -0.011 4.328 4.340 -0.001 0.000 0.276 268 L C 1.506 178.550 176.870 0.290 0.000 1.200 268 L CA 0.519 55.567 54.840 0.348 0.000 0.951 268 L CB -0.496 41.755 42.059 0.320 0.000 1.226 268 L HN 0.574 nan 8.230 nan 0.000 0.489 269 A N 3.419 126.347 122.820 0.179 0.000 1.892 269 A HA -0.241 4.078 4.320 -0.001 0.000 0.218 269 A C 2.194 179.850 177.584 0.120 0.000 1.188 269 A CA 2.229 54.349 52.037 0.138 0.000 0.631 269 A CB -1.030 18.026 19.000 0.093 0.000 0.822 269 A HN 0.994 nan 8.150 nan 0.000 0.447 270 S N 0.372 116.127 115.700 0.091 0.000 2.370 270 S HA -0.073 4.396 4.470 -0.001 0.000 0.226 270 S C 2.067 176.694 174.600 0.046 0.000 1.033 270 S CA 1.537 59.772 58.200 0.058 0.000 1.011 270 S CB -0.793 62.431 63.200 0.039 0.000 0.852 270 S HN 0.993 nan 8.310 nan 0.000 0.457 271 A N 1.338 124.172 122.820 0.024 0.000 1.968 271 A HA 0.295 4.615 4.320 -0.001 0.000 0.217 271 A C 2.236 179.900 177.584 0.134 0.000 1.169 271 A CA 0.789 52.793 52.037 -0.054 0.000 0.638 271 A CB -0.613 18.124 19.000 -0.439 0.000 0.812 271 A HN 0.498 nan 8.150 nan 0.000 0.446 272 L N -0.896 120.493 121.223 0.276 0.000 2.156 272 L HA -0.126 4.214 4.340 -0.001 0.000 0.208 272 L C 2.964 179.924 176.870 0.150 0.000 1.095 272 L CA 1.087 56.095 54.840 0.279 0.000 0.770 272 L CB -0.477 41.730 42.059 0.246 0.000 0.914 272 L HN 0.470 nan 8.230 nan 0.000 0.439 273 A N -0.175 122.711 122.820 0.110 0.000 1.972 273 A HA -0.106 4.213 4.320 -0.001 0.000 0.219 273 A C 1.250 178.871 177.584 0.062 0.000 1.169 273 A CA 0.608 52.689 52.037 0.074 0.000 0.635 273 A CB -0.349 18.686 19.000 0.058 0.000 0.810 273 A HN 0.204 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 4.339 4.340 -0.001 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 0.034 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502