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_J 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 0.000 176.297 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 1 M CB 0.000 32.559 32.600 -0.068 0.000 1.302 2 Q N 2.947 122.751 119.800 0.006 0.000 2.349 2 Q HA 0.106 4.447 4.340 0.000 0.000 0.287 2 Q C -0.609 175.460 176.000 0.114 0.000 1.044 2 Q CA 0.159 55.993 55.803 0.052 0.000 0.918 2 Q CB 0.568 29.349 28.738 0.072 0.000 1.242 2 Q HN 0.755 nan 8.270 nan 0.000 0.405 3 N N 3.793 122.529 118.700 0.059 0.000 2.518 3 N HA -0.061 4.679 4.740 0.000 0.000 0.266 3 N C 0.988 176.444 175.510 -0.090 0.000 1.196 3 N CA 0.158 53.223 53.050 0.025 0.000 0.947 3 N CB 0.596 39.084 38.487 0.001 0.000 1.098 3 N HN 0.833 nan 8.380 nan 0.000 0.450 4 I N 2.666 123.082 120.570 -0.255 0.000 2.502 4 I HA -0.316 3.854 4.170 0.000 0.000 0.258 4 I C 2.000 177.609 176.117 -0.847 0.000 1.172 4 I CA 1.477 62.253 61.300 -0.873 0.000 1.430 4 I CB -0.102 37.325 38.000 -0.956 0.000 1.086 4 I HN 0.734 nan 8.210 nan 0.000 0.440 5 T N -1.917 112.358 114.554 -0.465 0.000 2.977 5 T HA -0.170 4.180 4.350 0.000 0.000 0.271 5 T C 1.554 176.059 174.700 -0.324 0.000 1.105 5 T CA 0.854 62.762 62.100 -0.320 0.000 1.116 5 T CB -0.196 68.627 68.868 -0.074 0.000 0.878 5 T HN 0.367 nan 8.240 nan 0.000 0.509 6 Q N 1.774 121.390 119.800 -0.307 0.000 2.319 6 Q HA 0.251 4.591 4.340 0.000 0.000 0.202 6 Q C 1.180 177.008 176.000 -0.287 0.000 0.896 6 Q CA 0.116 55.791 55.803 -0.214 0.000 0.942 6 Q CB 0.291 28.973 28.738 -0.095 0.000 1.083 6 Q HN 0.810 nan 8.270 nan 0.000 0.510 7 S N 0.286 115.625 115.700 -0.603 0.000 2.589 7 S HA 0.038 4.508 4.470 0.000 0.000 0.265 7 S C 1.215 175.432 174.600 -0.638 0.000 1.342 7 S CA -0.651 57.082 58.200 -0.779 0.000 1.005 7 S CB 0.412 62.532 63.200 -1.802 0.000 0.909 7 S HN 0.562 nan 8.310 nan 0.000 0.555 8 W N 2.034 123.092 121.300 -0.404 0.000 2.363 8 W HA -0.153 4.507 4.660 0.000 0.000 0.296 8 W C 1.402 177.808 176.519 -0.189 0.000 1.212 8 W CA 1.056 58.291 57.345 -0.183 0.000 1.260 8 W CB -1.114 28.348 29.460 0.004 0.000 1.131 8 W HN 0.813 nan 8.180 nan 0.000 0.530 9 F N 0.748 120.006 119.950 -1.154 0.000 2.234 9 F HA 0.045 4.572 4.527 0.000 0.000 0.296 9 F C 2.216 177.715 175.800 -0.502 0.000 1.089 9 F CA 0.930 58.249 58.000 -1.134 0.000 1.343 9 F CB -1.623 36.458 39.000 -1.533 0.000 1.040 9 F HN -0.251 nan 8.300 nan 0.000 0.498 10 V N 0.725 120.126 119.914 -0.855 0.000 2.358 10 V HA -0.208 3.912 4.120 0.000 0.000 0.246 10 V C 2.602 178.542 176.094 -0.257 0.000 1.047 10 V CA 1.716 63.763 62.300 -0.421 0.000 1.035 10 V CB -0.711 30.801 31.823 -0.520 0.000 0.658 10 V HN 0.353 nan 8.190 nan 0.000 0.452 11 Q N 0.295 119.933 119.800 -0.270 0.000 2.124 11 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 11 Q C 2.399 178.366 176.000 -0.055 0.000 0.977 11 Q CA 1.881 57.606 55.803 -0.129 0.000 0.850 11 Q CB -0.791 27.890 28.738 -0.095 0.000 0.901 11 Q HN 0.680 nan 8.270 nan 0.000 0.429 12 G N 0.434 109.228 108.800 -0.010 0.000 2.408 12 G HA2 -0.199 3.762 3.960 0.000 0.000 0.217 12 G HA3 -0.199 3.762 3.960 0.000 0.000 0.217 12 G C 1.460 176.370 174.900 0.017 0.000 1.150 12 G CA 0.515 45.654 45.100 0.065 0.000 0.776 12 G HN 0.163 nan 8.290 nan 0.000 0.542 13 M N 0.349 119.939 119.600 -0.017 0.000 2.117 13 M HA 0.067 4.547 4.480 0.000 0.000 0.262 13 M C 2.624 178.875 176.300 -0.081 0.000 1.065 13 M CA 0.931 56.208 55.300 -0.038 0.000 1.114 13 M CB -0.894 31.689 32.600 -0.028 0.000 1.361 13 M HN 0.231 nan 8.290 nan 0.000 0.408 14 I N -0.025 120.501 120.570 -0.072 0.000 2.163 14 I HA -0.337 3.834 4.170 0.000 0.000 0.243 14 I C 2.652 178.728 176.117 -0.068 0.000 1.085 14 I CA 1.353 62.609 61.300 -0.072 0.000 1.347 14 I CB -0.480 37.485 38.000 -0.059 0.000 1.044 14 I HN 0.339 nan 8.210 nan 0.000 0.408 15 K N 1.222 121.585 120.400 -0.062 0.000 2.026 15 K HA -0.188 4.133 4.320 0.000 0.000 0.208 15 K C 2.211 178.743 176.600 -0.114 0.000 1.048 15 K CA 1.554 57.794 56.287 -0.078 0.000 0.929 15 K CB -0.098 32.357 32.500 -0.074 0.000 0.713 15 K HN 0.290 nan 8.250 nan 0.000 0.439 16 A N 0.779 123.544 122.820 -0.091 0.000 1.873 16 A HA -0.148 4.172 4.320 0.000 0.000 0.215 16 A C 2.209 179.804 177.584 0.019 0.000 1.186 16 A CA 2.301 54.307 52.037 -0.050 0.000 0.616 16 A CB -1.143 17.895 19.000 0.063 0.000 0.823 16 A HN 0.637 nan 8.150 nan 0.000 0.442 17 T N -3.103 111.359 114.554 -0.153 0.000 2.821 17 T HA -0.115 4.236 4.350 0.000 0.000 0.267 17 T C 1.797 176.531 174.700 0.057 0.000 1.046 17 T CA 1.974 63.868 62.100 -0.344 0.000 1.139 17 T CB -1.006 67.390 68.868 -0.786 0.000 0.871 17 T HN 0.325 nan 8.240 nan 0.000 0.454 18 T N 1.972 116.552 114.554 0.042 0.000 2.777 18 T HA -0.080 4.270 4.350 0.000 0.000 0.266 18 T C 1.678 176.480 174.700 0.170 0.000 1.040 18 T CA 1.426 63.614 62.100 0.147 0.000 1.141 18 T CB -0.547 68.359 68.868 0.064 0.000 0.868 18 T HN 0.377 nan 8.240 nan 0.000 0.444 19 D N 1.395 121.824 120.400 0.047 0.000 2.117 19 D HA 0.015 4.655 4.640 0.000 0.000 0.197 19 D C 2.353 178.722 176.300 0.115 0.000 0.987 19 D CA 1.210 55.197 54.000 -0.022 0.000 0.829 19 D CB -0.473 40.113 40.800 -0.358 0.000 0.961 19 D HN 0.400 nan 8.370 nan 0.000 0.460 20 A N 0.883 123.921 122.820 0.364 0.000 1.969 20 A HA -0.153 4.167 4.320 0.000 0.000 0.218 20 A C 2.120 179.810 177.584 0.175 0.000 1.169 20 A CA 1.129 53.362 52.037 0.328 0.000 0.635 20 A CB -1.125 18.299 19.000 0.707 0.000 0.810 20 A HN 0.521 nan 8.150 nan 0.000 0.445 21 W N 0.818 122.211 121.300 0.155 0.000 2.354 21 W HA -0.173 4.487 4.660 0.000 0.000 0.315 21 W C 1.404 177.903 176.519 -0.033 0.000 1.206 21 W CA 1.622 59.019 57.345 0.086 0.000 1.290 21 W CB -0.467 29.070 29.460 0.128 0.000 1.152 21 W HN 0.279 nan 8.180 nan 0.000 0.489 22 L N 1.294 122.354 121.223 -0.271 0.000 2.191 22 L HA -0.220 4.121 4.340 0.000 0.000 0.212 22 L C 2.559 179.146 176.870 -0.472 0.000 1.103 22 L CA 1.112 55.698 54.840 -0.423 0.000 0.769 22 L CB -0.768 41.196 42.059 -0.158 0.000 0.908 22 L HN -0.158 nan 8.230 nan 0.000 0.438 23 K N 0.271 120.339 120.400 -0.554 0.000 2.365 23 K HA 0.032 4.352 4.320 0.000 0.000 0.199 23 K C 1.346 177.557 176.600 -0.649 0.000 1.045 23 K CA 0.914 56.715 56.287 -0.810 0.000 0.962 23 K CB -0.135 31.243 32.500 -1.870 0.000 0.759 23 K HN 0.405 nan 8.250 nan 0.000 0.469 24 G N 0.600 109.087 108.800 -0.522 0.000 2.149 24 G HA2 -0.159 3.801 3.960 0.000 0.000 0.235 24 G HA3 -0.159 3.801 3.960 0.000 0.000 0.235 24 G C 0.160 175.072 174.900 0.021 0.000 1.018 24 G CA 0.076 44.989 45.100 -0.313 0.000 0.728 24 G HN 0.216 nan 8.290 nan 0.000 0.508 25 W N 0.495 121.727 121.300 -0.114 0.000 3.278 25 W HA 0.389 5.049 4.660 0.000 0.000 0.308 25 W C 0.384 176.799 176.519 -0.174 0.000 1.253 25 W CA -0.162 57.122 57.345 -0.101 0.000 1.759 25 W CB 0.285 29.681 29.460 -0.106 0.000 1.093 25 W HN 0.297 nan 8.180 nan 0.000 0.648 26 D N 1.534 121.963 120.400 0.048 0.000 2.945 26 D HA -0.017 4.623 4.640 0.000 0.000 0.340 26 D C 0.284 176.591 176.300 0.010 0.000 1.240 26 D CA 0.072 53.975 54.000 -0.163 0.000 0.749 26 D CB 0.946 41.538 40.800 -0.347 0.000 1.217 26 D HN 0.089 nan 8.370 nan 0.000 0.514 27 E N 0.981 121.193 120.200 0.020 0.000 2.436 27 E HA 0.034 4.385 4.350 0.000 0.000 0.262 27 E C 0.855 177.342 176.600 -0.189 0.000 1.063 27 E CA -0.037 56.395 56.400 0.054 0.000 0.944 27 E CB 1.799 31.525 29.700 0.044 0.000 0.950 27 E HN 0.233 nan 8.360 nan 0.000 0.444 28 R N 1.293 121.539 120.500 -0.423 0.000 3.707 28 R HA -0.311 4.029 4.340 0.000 0.000 0.504 28 R C 1.097 176.770 176.300 -1.044 0.000 0.241 28 R CA 2.492 57.979 56.100 -1.022 0.000 1.576 28 R CB -1.318 28.728 30.300 -0.423 0.000 0.924 28 R HN 0.963 nan 8.270 nan 0.000 0.597 29 N N 0.899 119.310 118.700 -0.481 0.000 2.214 29 N HA 0.082 4.822 4.740 0.000 0.000 0.214 29 N C 0.193 175.578 175.510 -0.210 0.000 1.132 29 N CA 0.584 53.531 53.050 -0.173 0.000 0.856 29 N CB 0.645 39.182 38.487 0.085 0.000 1.020 29 N HN 0.520 nan 8.380 nan 0.000 0.509 30 G N 0.096 108.697 108.800 -0.332 0.000 2.353 30 G HA2 0.411 4.371 3.960 0.000 0.000 0.239 30 G HA3 0.411 4.371 3.960 0.000 0.000 0.239 30 G C 0.584 174.915 174.900 -0.948 0.000 1.295 30 G CA 0.528 45.254 45.100 -0.624 0.000 0.884 30 G HN 0.584 nan 8.290 nan 0.000 0.537 31 G N 1.494 109.761 108.800 -0.889 0.000 2.699 31 G HA2 0.311 4.271 3.960 0.000 0.000 0.686 31 G HA3 0.311 4.271 3.960 0.000 0.000 0.686 31 G C -0.720 174.054 174.900 -0.210 0.000 1.301 31 G CA -0.231 44.385 45.100 -0.806 0.000 0.816 31 G HN 1.998 nan 8.290 nan 0.000 0.595 32 N N -1.128 117.649 118.700 0.129 0.000 2.636 32 N HA 0.703 5.443 4.740 0.000 0.000 0.261 32 N C -1.260 174.427 175.510 0.296 0.000 1.195 32 N CA -0.952 52.272 53.050 0.288 0.000 0.902 32 N CB 1.801 40.375 38.487 0.144 0.000 1.627 32 N HN 0.905 nan 8.380 nan 0.000 0.491 33 L N 0.653 121.970 121.223 0.157 0.000 2.431 33 L HA 0.824 5.164 4.340 0.000 0.000 0.266 33 L C -1.229 175.681 176.870 0.068 0.000 0.978 33 L CA -0.434 54.512 54.840 0.177 0.000 0.822 33 L CB 2.187 44.307 42.059 0.101 0.000 1.310 33 L HN 1.024 nan 8.230 nan 0.000 0.409 34 T N 1.810 116.509 114.554 0.242 0.000 2.916 34 T HA 0.607 4.957 4.350 0.000 0.000 0.298 34 T C -1.201 173.797 174.700 0.497 0.000 1.031 34 T CA -0.658 61.628 62.100 0.310 0.000 0.993 34 T CB 1.986 71.057 68.868 0.339 0.000 1.045 34 T HN 0.400 nan 8.240 nan 0.000 0.454 35 L N 2.066 123.528 121.223 0.398 0.000 2.381 35 L HA 0.692 5.032 4.340 0.000 0.000 0.274 35 L C -0.062 176.929 176.870 0.202 0.000 0.988 35 L CA -0.844 54.195 54.840 0.331 0.000 0.824 35 L CB 1.924 44.109 42.059 0.211 0.000 1.263 35 L HN 0.899 nan 8.230 nan 0.000 0.410 36 R N 4.373 124.905 120.500 0.054 0.000 2.438 36 R HA 0.629 4.969 4.340 0.000 0.000 0.287 36 R C -1.152 174.953 176.300 -0.325 0.000 1.077 36 R CA -0.183 55.595 56.100 -0.536 0.000 1.034 36 R CB 0.505 30.478 30.300 -0.545 0.000 0.993 36 R HN 0.835 nan 8.270 nan 0.000 0.459 37 L N 1.840 122.802 121.223 -0.434 0.000 2.267 37 L HA 0.522 4.862 4.340 0.000 0.000 0.264 37 L C -0.446 176.294 176.870 -0.217 0.000 1.021 37 L CA -1.201 53.487 54.840 -0.254 0.000 0.861 37 L CB 1.767 43.587 42.059 -0.399 0.000 1.443 37 L HN 0.627 nan 8.230 nan 0.000 0.475 38 D N -1.119 119.216 120.400 -0.108 0.000 2.414 38 D HA 0.169 4.809 4.640 0.000 0.000 0.241 38 D C 0.046 176.320 176.300 -0.045 0.000 1.008 38 D CA -0.470 53.490 54.000 -0.065 0.000 1.001 38 D CB 1.551 42.355 40.800 0.007 0.000 1.277 38 D HN 0.383 nan 8.370 nan 0.000 0.538 39 D N 0.388 120.781 120.400 -0.010 0.000 2.144 39 D HA -0.129 4.511 4.640 0.000 0.000 0.199 39 D C 1.703 178.049 176.300 0.077 0.000 0.984 39 D CA 1.016 55.039 54.000 0.038 0.000 0.834 39 D CB 0.077 40.904 40.800 0.046 0.000 0.955 39 D HN 0.417 nan 8.370 nan 0.000 0.465 40 A N 1.486 124.349 122.820 0.072 0.000 1.908 40 A HA -0.205 4.115 4.320 0.000 0.000 0.218 40 A C 1.840 179.525 177.584 0.167 0.000 1.181 40 A CA 1.660 53.758 52.037 0.100 0.000 0.627 40 A CB -0.358 18.690 19.000 0.081 0.000 0.818 40 A HN 0.068 nan 8.150 nan 0.000 0.445 41 D N 0.146 120.654 120.400 0.180 0.000 2.123 41 D HA -0.166 4.474 4.640 0.000 0.000 0.196 41 D C 1.799 178.273 176.300 0.290 0.000 0.992 41 D CA 1.943 56.115 54.000 0.287 0.000 0.833 41 D CB -0.326 40.521 40.800 0.078 0.000 0.954 41 D HN 0.774 nan 8.370 nan 0.000 0.455 42 I N -2.798 117.872 120.570 0.165 0.000 3.968 42 I HA 0.313 4.483 4.170 0.000 0.000 0.328 42 I C 2.121 178.477 176.117 0.398 0.000 1.290 42 I CA -0.050 61.453 61.300 0.338 0.000 1.163 42 I CB 0.143 38.275 38.000 0.219 0.000 1.024 42 I HN -0.231 nan 8.210 nan 0.000 0.413 43 A N 2.839 125.824 122.820 0.274 0.000 1.892 43 A HA -0.080 4.240 4.320 0.000 0.000 0.218 43 A C 0.256 177.875 177.584 0.060 0.000 1.188 43 A CA 1.977 54.136 52.037 0.203 0.000 0.631 43 A CB -2.069 16.985 19.000 0.091 0.000 0.822 43 A HN 0.425 nan 8.150 nan 0.000 0.447 44 P HA -0.099 nan 4.420 nan 0.000 0.225 44 P C 0.065 177.047 177.300 -0.530 0.000 1.148 44 P CA 0.935 63.801 63.100 -0.390 0.000 0.779 44 P CB -0.157 31.154 31.700 -0.649 0.000 0.780 45 Y N -3.160 117.104 120.300 -0.059 0.000 2.658 45 Y HA 0.143 4.693 4.550 0.000 0.000 0.276 45 Y C 1.734 177.235 175.900 -0.665 0.000 1.167 45 Y CA -0.245 57.712 58.100 -0.239 0.000 1.230 45 Y CB -0.730 37.645 38.460 -0.141 0.000 1.144 45 Y HN 0.021 nan 8.280 nan 0.000 0.529 46 H N -0.052 118.578 119.070 -0.734 0.000 2.426 46 H HA -0.166 4.390 4.556 0.000 0.000 0.298 46 H C 1.386 176.417 175.328 -0.495 0.000 1.107 46 H CA 1.801 57.300 56.048 -0.915 0.000 1.298 46 H CB -0.069 29.469 29.762 -0.374 0.000 1.377 46 H HN 0.312 nan 8.280 nan 0.000 0.519 47 D N -0.253 120.055 120.400 -0.154 0.000 2.265 47 D HA -0.116 4.525 4.640 0.000 0.000 0.208 47 D C 0.931 177.222 176.300 -0.016 0.000 0.977 47 D CA 1.057 55.026 54.000 -0.051 0.000 0.871 47 D CB -0.336 40.450 40.800 -0.023 0.000 0.925 47 D HN 0.543 nan 8.370 nan 0.000 0.485 48 N N -0.916 117.747 118.700 -0.060 0.000 2.280 48 N HA 0.030 4.770 4.740 0.000 0.000 0.192 48 N C -0.428 175.289 175.510 0.345 0.000 1.109 48 N CA -0.304 52.821 53.050 0.125 0.000 0.855 48 N CB 0.337 38.884 38.487 0.100 0.000 0.974 48 N HN -0.056 nan 8.380 nan 0.000 0.482 49 F N 1.699 121.682 119.950 0.055 0.000 2.456 49 F HA 0.159 4.687 4.527 0.000 0.000 0.358 49 F C 1.150 176.981 175.800 0.052 0.000 1.095 49 F CA -1.316 56.697 58.000 0.023 0.000 1.216 49 F CB -0.351 38.613 39.000 -0.059 0.000 1.125 49 F HN 0.052 nan 8.300 nan 0.000 0.549 50 H N 2.774 122.023 119.070 0.298 0.000 3.038 50 H HA -0.031 4.525 4.556 0.000 0.000 0.338 50 H C 1.177 176.594 175.328 0.148 0.000 1.041 50 H CA -0.035 56.115 56.048 0.170 0.000 1.394 50 H CB 0.859 30.683 29.762 0.104 0.000 1.357 50 H HN 0.447 nan 8.280 nan 0.000 0.600 51 Q N 1.750 121.701 119.800 0.252 0.000 2.084 51 Q HA -0.129 4.212 4.340 0.000 0.000 0.202 51 Q C 0.640 176.719 176.000 0.132 0.000 0.978 51 Q CA 1.235 57.137 55.803 0.164 0.000 0.844 51 Q CB 0.004 28.816 28.738 0.122 0.000 0.898 51 Q HN 0.672 nan 8.270 nan 0.000 0.426 52 Q N 0.633 120.507 119.800 0.124 0.000 2.824 52 Q HA 0.343 4.683 4.340 0.000 0.000 0.371 52 Q C -2.502 173.567 176.000 0.114 0.000 1.071 52 Q CA -2.378 53.481 55.803 0.093 0.000 1.064 52 Q CB -0.215 28.557 28.738 0.057 0.000 1.332 52 Q HN -0.063 nan 8.270 nan 0.000 0.445 53 P HA -0.078 nan 4.420 nan 0.000 0.257 53 P C -0.282 177.173 177.300 0.257 0.000 1.162 53 P CA 0.392 63.621 63.100 0.214 0.000 0.762 53 P CB 0.418 32.235 31.700 0.195 0.000 0.753 54 R N 2.359 122.951 120.500 0.154 0.000 2.570 54 R HA 0.113 4.453 4.340 0.000 0.000 0.277 54 R C -0.003 176.359 176.300 0.104 0.000 1.039 54 R CA 0.196 56.356 56.100 0.099 0.000 1.065 54 R CB 0.006 30.314 30.300 0.014 0.000 0.964 54 R HN 0.479 nan 8.270 nan 0.000 0.428 55 Y N 3.724 123.959 120.300 -0.107 0.000 2.341 55 Y HA 0.486 5.036 4.550 0.000 0.000 0.337 55 Y C -0.718 174.967 175.900 -0.359 0.000 1.014 55 Y CA -0.811 57.075 58.100 -0.356 0.000 1.111 55 Y CB 0.854 39.088 38.460 -0.377 0.000 1.194 55 Y HN 0.411 nan 8.280 nan 0.000 0.462 56 I N 8.913 128.700 120.570 -1.305 0.000 2.499 56 I HA 0.352 4.522 4.170 0.000 0.000 0.288 56 I C -2.486 172.845 176.117 -1.311 0.000 1.048 56 I CA -2.357 58.310 61.300 -1.055 0.000 1.062 56 I CB 2.460 39.966 38.000 -0.824 0.000 1.238 56 I HN 0.484 nan 8.210 nan 0.000 0.426 57 P HA 0.112 nan 4.420 nan 0.000 0.271 57 P C -0.750 176.389 177.300 -0.269 0.000 1.218 57 P CA -0.447 62.414 63.100 -0.399 0.000 0.780 57 P CB 1.120 32.756 31.700 -0.106 0.000 0.901 58 L N 2.764 123.917 121.223 -0.116 0.000 2.417 58 L HA 0.049 4.389 4.340 0.000 0.000 0.268 58 L C 2.047 178.932 176.870 0.026 0.000 1.158 58 L CA 0.662 55.526 54.840 0.039 0.000 0.819 58 L CB 0.153 42.292 42.059 0.132 0.000 1.112 58 L HN 0.534 nan 8.230 nan 0.000 0.458 59 S N 2.056 117.778 115.700 0.036 0.000 2.392 59 S HA -0.186 4.285 4.470 0.000 0.000 0.232 59 S C 0.454 175.069 174.600 0.026 0.000 1.041 59 S CA 1.296 59.508 58.200 0.019 0.000 1.026 59 S CB -0.347 62.864 63.200 0.017 0.000 0.845 59 S HN 0.740 nan 8.310 nan 0.000 0.465 60 Q N -0.118 119.710 119.800 0.047 0.000 2.426 60 Q HA 0.559 4.899 4.340 0.000 0.000 0.278 60 Q C -3.567 172.472 176.000 0.065 0.000 1.007 60 Q CA -2.297 53.534 55.803 0.045 0.000 0.850 60 Q CB 1.137 29.896 28.738 0.036 0.000 1.427 60 Q HN -0.030 nan 8.270 nan 0.000 0.391 61 P HA 0.012 nan 4.420 nan 0.000 0.264 61 P C -0.942 176.400 177.300 0.070 0.000 1.179 61 P CA 0.572 63.711 63.100 0.065 0.000 0.763 61 P CB 0.280 32.011 31.700 0.051 0.000 0.806 62 M N 4.781 124.427 119.600 0.078 0.000 2.850 62 M HA 0.169 4.649 4.480 0.000 0.000 0.288 62 M C -1.753 174.580 176.300 0.056 0.000 1.450 62 M CA -1.318 54.025 55.300 0.070 0.000 0.555 62 M CB 2.152 34.805 32.600 0.088 0.000 1.507 62 M HN 0.233 nan 8.290 nan 0.000 0.415 63 P HA -0.181 nan 4.420 nan 0.000 0.219 63 P C 1.281 178.602 177.300 0.036 0.000 1.146 63 P CA 1.048 64.174 63.100 0.044 0.000 0.808 63 P CB 0.316 32.039 31.700 0.039 0.000 0.779 64 L N -0.934 120.309 121.223 0.035 0.000 2.353 64 L HA -0.035 4.305 4.340 0.000 0.000 0.220 64 L C 1.969 178.853 176.870 0.023 0.000 1.133 64 L CA 1.472 56.330 54.840 0.030 0.000 0.798 64 L CB -0.810 41.270 42.059 0.036 0.000 0.922 64 L HN -0.127 nan 8.230 nan 0.000 0.445 65 L N -0.253 120.982 121.223 0.020 0.000 2.700 65 L HA 0.358 4.698 4.340 0.000 0.000 0.234 65 L C 1.050 177.928 176.870 0.014 0.000 1.156 65 L CA -0.247 54.595 54.840 0.004 0.000 0.946 65 L CB -0.512 41.519 42.059 -0.047 0.000 1.216 65 L HN 0.196 nan 8.230 nan 0.000 0.493 66 A N 0.488 123.324 122.820 0.028 0.000 2.540 66 A HA 0.041 4.361 4.320 0.000 0.000 0.239 66 A C 1.003 178.607 177.584 0.034 0.000 1.061 66 A CA 0.157 52.221 52.037 0.045 0.000 0.758 66 A CB -0.068 18.960 19.000 0.046 0.000 0.991 66 A HN 0.626 nan 8.150 nan 0.000 0.502 67 N N -0.275 118.459 118.700 0.056 0.000 2.713 67 N HA -0.141 4.599 4.740 0.000 0.000 0.251 67 N C -0.245 175.266 175.510 0.002 0.000 1.117 67 N CA 1.785 54.861 53.050 0.044 0.000 0.770 67 N CB -1.634 36.872 38.487 0.032 0.000 1.137 67 N HN 0.736 nan 8.380 nan 0.000 0.566 68 T N 2.232 116.773 114.554 -0.021 0.000 2.767 68 T HA 0.407 4.757 4.350 0.000 0.000 0.288 68 T C -2.238 172.384 174.700 -0.130 0.000 0.963 68 T CA -0.988 61.028 62.100 -0.140 0.000 1.019 68 T CB 2.486 71.218 68.868 -0.227 0.000 0.923 68 T HN 0.014 nan 8.240 nan 0.000 0.468 69 P HA 0.618 nan 4.420 nan 0.000 0.286 69 P C -1.234 175.877 177.300 -0.315 0.000 1.261 69 P CA -0.616 62.396 63.100 -0.146 0.000 0.821 69 P CB 0.814 32.417 31.700 -0.162 0.000 1.013 70 F N 0.690 120.557 119.950 -0.138 0.000 2.626 70 F HA 0.525 5.052 4.527 0.000 0.000 0.311 70 F C 0.015 175.763 175.800 -0.087 0.000 1.088 70 F CA -0.969 56.959 58.000 -0.119 0.000 0.949 70 F CB 1.883 40.855 39.000 -0.047 0.000 1.322 70 F HN 0.138 nan 8.300 nan 0.000 0.461 71 I N 3.654 124.311 120.570 0.144 0.000 2.378 71 I HA 0.751 4.921 4.170 0.000 0.000 0.291 71 I C -1.332 174.863 176.117 0.129 0.000 0.992 71 I CA -0.742 60.627 61.300 0.115 0.000 1.154 71 I CB 1.024 39.078 38.000 0.091 0.000 1.315 71 I HN 0.478 nan 8.210 nan 0.000 0.448 72 V N 2.873 122.832 119.914 0.075 0.000 3.040 72 V HA 0.709 4.829 4.120 0.000 0.000 0.312 72 V C -0.077 176.006 176.094 -0.019 0.000 1.115 72 V CA -0.366 61.931 62.300 -0.006 0.000 0.998 72 V CB 1.561 33.313 31.823 -0.118 0.000 1.042 72 V HN 0.791 nan 8.190 nan 0.000 0.433 73 T N 0.546 115.076 114.554 -0.041 0.000 2.913 73 T HA 0.698 5.048 4.350 0.000 0.000 0.287 73 T C 0.525 175.219 174.700 -0.010 0.000 1.008 73 T CA 0.154 62.255 62.100 0.002 0.000 1.067 73 T CB 1.030 69.947 68.868 0.081 0.000 0.996 73 T HN 1.602 nan 8.240 nan 0.000 0.513 74 G N 0.515 109.323 108.800 0.015 0.000 2.507 74 G HA2 0.429 4.390 3.960 0.000 0.000 0.271 74 G HA3 0.429 4.390 3.960 0.000 0.000 0.271 74 G C -0.049 174.874 174.900 0.038 0.000 1.189 74 G CA -0.771 44.331 45.100 0.003 0.000 0.859 74 G HN 0.888 nan 8.290 nan 0.000 0.542 75 S N -0.407 115.306 115.700 0.022 0.000 2.533 75 S HA 0.409 4.879 4.470 0.000 0.000 0.282 75 S C 1.627 176.270 174.600 0.073 0.000 1.304 75 S CA 1.025 59.254 58.200 0.048 0.000 1.063 75 S CB 0.058 63.276 63.200 0.031 0.000 0.881 75 S HN 2.176 nan 8.310 nan 0.000 0.493 76 G N 3.839 112.704 108.800 0.108 0.000 2.189 76 G HA2 -0.206 3.754 3.960 0.000 0.000 0.267 76 G HA3 -0.206 3.754 3.960 0.000 0.000 0.267 76 G C -0.030 175.001 174.900 0.220 0.000 0.975 76 G CA 0.353 45.543 45.100 0.149 0.000 0.644 76 G HN 0.648 nan 8.290 nan 0.000 0.537 77 K N -0.084 120.435 120.400 0.198 0.000 2.144 77 K HA 0.615 4.935 4.320 0.000 0.000 0.270 77 K C -0.065 176.795 176.600 0.434 0.000 1.005 77 K CA -0.914 55.513 56.287 0.234 0.000 0.932 77 K CB 0.571 33.145 32.500 0.124 0.000 1.021 77 K HN 0.010 nan 8.250 nan 0.000 0.462 78 F N 1.919 121.893 119.950 0.040 0.000 2.404 78 F HA 0.166 4.693 4.527 0.000 0.000 0.345 78 F C 1.517 177.407 175.800 0.150 0.000 1.110 78 F CA -1.273 56.754 58.000 0.045 0.000 1.130 78 F CB 0.052 39.008 39.000 -0.073 0.000 1.129 78 F HN 0.385 nan 8.300 nan 0.000 0.500 79 F N 1.603 121.597 119.950 0.074 0.000 2.154 79 F HA -0.179 4.348 4.527 0.000 0.000 0.301 79 F C 2.478 178.253 175.800 -0.042 0.000 1.087 79 F CA 1.217 59.252 58.000 0.058 0.000 1.274 79 F CB -0.478 38.602 39.000 0.133 0.000 1.009 79 F HN 0.462 nan 8.300 nan 0.000 0.485 80 R N 0.710 121.165 120.500 -0.075 0.000 2.159 80 R HA -0.156 4.184 4.340 0.000 0.000 0.237 80 R C 1.131 177.260 176.300 -0.285 0.000 1.131 80 R CA 1.238 56.978 56.100 -0.600 0.000 0.982 80 R CB -0.456 29.016 30.300 -1.379 0.000 0.868 80 R HN 0.263 nan 8.270 nan 0.000 0.453 81 N N -0.233 118.409 118.700 -0.098 0.000 2.299 81 N HA -0.011 4.729 4.740 0.000 0.000 0.187 81 N C 1.537 177.015 175.510 -0.055 0.000 1.099 81 N CA 0.184 53.181 53.050 -0.089 0.000 0.867 81 N CB 0.379 38.808 38.487 -0.096 0.000 0.974 81 N HN -0.030 nan 8.380 nan 0.000 0.477 82 V N 2.235 122.129 119.914 -0.034 0.000 2.332 82 V HA -0.273 3.847 4.120 0.000 0.000 0.248 82 V C 2.584 178.655 176.094 -0.039 0.000 1.055 82 V CA 1.892 64.169 62.300 -0.039 0.000 1.038 82 V CB -0.611 31.166 31.823 -0.078 0.000 0.651 82 V HN 0.491 nan 8.190 nan 0.000 0.450 83 Q N -0.685 119.088 119.800 -0.044 0.000 2.224 83 Q HA -0.162 4.178 4.340 0.000 0.000 0.203 83 Q C 2.025 178.006 176.000 -0.032 0.000 0.970 83 Q CA 1.395 57.178 55.803 -0.035 0.000 0.865 83 Q CB -0.301 28.420 28.738 -0.027 0.000 0.922 83 Q HN 0.454 nan 8.270 nan 0.000 0.445 84 L N 0.781 121.978 121.223 -0.043 0.000 2.270 84 L HA 0.129 4.469 4.340 0.000 0.000 0.210 84 L C 0.147 176.998 176.870 -0.032 0.000 1.104 84 L CA 1.254 56.070 54.840 -0.041 0.000 0.804 84 L CB 0.208 42.231 42.059 -0.060 0.000 0.937 84 L HN 0.272 nan 8.230 nan 0.000 0.450 85 D N -2.275 118.107 120.400 -0.031 0.000 2.826 85 D HA 0.128 4.768 4.640 0.000 0.000 0.239 85 D C -2.111 174.180 176.300 -0.014 0.000 1.329 85 D CA -1.056 52.930 54.000 -0.024 0.000 0.854 85 D CB 1.131 41.902 40.800 -0.048 0.000 1.494 85 D HN -0.132 nan 8.370 nan 0.000 0.540 86 P HA -0.126 nan 4.420 nan 0.000 0.215 86 P C 1.270 178.593 177.300 0.038 0.000 1.157 86 P CA 1.593 64.746 63.100 0.088 0.000 0.874 86 P CB 0.304 32.107 31.700 0.172 0.000 0.790 87 A N -0.414 122.383 122.820 -0.038 0.000 2.015 87 A HA -0.018 4.302 4.320 0.000 0.000 0.219 87 A C 2.246 179.625 177.584 -0.341 0.000 1.163 87 A CA 1.803 53.565 52.037 -0.458 0.000 0.646 87 A CB -1.410 17.377 19.000 -0.356 0.000 0.806 87 A HN 0.219 nan 8.150 nan 0.000 0.448 88 A N -0.667 122.052 122.820 -0.169 0.000 2.072 88 A HA 0.004 4.324 4.320 0.000 0.000 0.216 88 A C 1.672 179.188 177.584 -0.112 0.000 1.156 88 A CA 1.160 53.117 52.037 -0.135 0.000 0.701 88 A CB -0.170 18.771 19.000 -0.099 0.000 0.816 88 A HN 0.529 nan 8.150 nan 0.000 0.458 89 N N -1.195 117.450 118.700 -0.091 0.000 2.210 89 N HA 0.289 5.029 4.740 0.000 0.000 0.203 89 N C -0.180 175.311 175.510 -0.031 0.000 1.175 89 N CA 0.206 53.231 53.050 -0.041 0.000 0.894 89 N CB 0.806 39.286 38.487 -0.012 0.000 1.041 89 N HN 0.328 nan 8.380 nan 0.000 0.506 90 L N -0.606 120.582 121.223 -0.058 0.000 2.283 90 L HA 0.784 5.124 4.340 0.000 0.000 0.259 90 L C 0.067 176.904 176.870 -0.054 0.000 1.027 90 L CA -1.047 53.798 54.840 0.009 0.000 0.828 90 L CB 2.302 44.452 42.059 0.151 0.000 1.380 90 L HN -0.127 nan 8.230 nan 0.000 0.425 91 G N 0.379 109.215 108.800 0.061 0.000 2.718 91 G HA2 0.668 4.628 3.960 0.000 0.000 0.295 91 G HA3 0.668 4.628 3.960 0.000 0.000 0.295 91 G C -1.796 173.233 174.900 0.215 0.000 1.421 91 G CA -0.440 44.696 45.100 0.060 0.000 0.902 91 G HN 0.351 nan 8.290 nan 0.000 0.501 92 I N 1.371 122.121 120.570 0.300 0.000 2.339 92 I HA 0.459 4.629 4.170 0.000 0.000 0.290 92 I C 0.258 176.425 176.117 0.084 0.000 0.994 92 I CA -0.931 60.479 61.300 0.183 0.000 1.191 92 I CB 1.771 39.862 38.000 0.152 0.000 1.343 92 I HN 0.416 nan 8.210 nan 0.000 0.458 93 V N 3.391 123.344 119.914 0.065 0.000 2.815 93 V HA 0.648 4.768 4.120 0.000 0.000 0.314 93 V C -0.671 175.499 176.094 0.126 0.000 1.064 93 V CA -0.791 61.554 62.300 0.074 0.000 0.952 93 V CB 1.901 33.642 31.823 -0.138 0.000 1.020 93 V HN 0.730 nan 8.190 nan 0.000 0.439 94 K N 2.652 123.162 120.400 0.183 0.000 2.471 94 K HA 0.660 4.980 4.320 0.000 0.000 0.252 94 K C -1.303 175.451 176.600 0.257 0.000 0.938 94 K CA -0.676 55.713 56.287 0.170 0.000 0.796 94 K CB 2.264 34.823 32.500 0.097 0.000 1.161 94 K HN 0.756 nan 8.250 nan 0.000 0.425 95 V N 4.155 124.200 119.914 0.218 0.000 2.637 95 V HA -0.037 4.083 4.120 0.000 0.000 0.296 95 V C 0.361 176.580 176.094 0.207 0.000 1.046 95 V CA -0.367 62.068 62.300 0.224 0.000 1.066 95 V CB 0.698 32.602 31.823 0.135 0.000 0.968 95 V HN 0.904 nan 8.190 nan 0.000 0.483 96 D N 3.369 123.917 120.400 0.246 0.000 2.369 96 D HA 0.008 4.649 4.640 0.000 0.000 0.241 96 D C 1.413 177.804 176.300 0.153 0.000 1.271 96 D CA 0.217 54.362 54.000 0.241 0.000 0.942 96 D CB 0.353 41.336 40.800 0.305 0.000 1.129 96 D HN 0.512 nan 8.370 nan 0.000 0.476 97 S N -0.569 115.206 115.700 0.125 0.000 2.420 97 S HA -0.273 4.197 4.470 0.000 0.000 0.237 97 S C 0.732 175.376 174.600 0.073 0.000 1.023 97 S CA 1.373 59.623 58.200 0.083 0.000 0.991 97 S CB -0.720 62.520 63.200 0.067 0.000 0.792 97 S HN 0.737 nan 8.310 nan 0.000 0.488 98 D N -0.893 119.557 120.400 0.083 0.000 2.501 98 D HA 0.427 5.067 4.640 0.000 0.000 0.224 98 D C 1.051 177.397 176.300 0.076 0.000 1.202 98 D CA 0.091 54.132 54.000 0.068 0.000 0.829 98 D CB -0.271 40.563 40.800 0.056 0.000 1.023 98 D HN 0.398 nan 8.370 nan 0.000 0.499 99 G N -0.190 108.665 108.800 0.093 0.000 2.153 99 G HA2 -0.286 3.674 3.960 0.000 0.000 0.252 99 G HA3 -0.286 3.674 3.960 0.000 0.000 0.252 99 G C 1.063 176.028 174.900 0.108 0.000 0.994 99 G CA 0.308 45.465 45.100 0.095 0.000 0.698 99 G HN 0.757 nan 8.290 nan 0.000 0.521 100 A N -1.137 121.757 122.820 0.123 0.000 2.081 100 A HA 0.678 4.998 4.320 0.000 0.000 0.214 100 A C 1.608 179.258 177.584 0.109 0.000 1.158 100 A CA 1.734 53.843 52.037 0.121 0.000 0.724 100 A CB 0.182 19.264 19.000 0.136 0.000 0.826 100 A HN 2.101 nan 8.150 nan 0.000 0.463 101 G N -2.236 106.628 108.800 0.108 0.000 2.561 101 G HA2 0.519 4.479 3.960 0.000 0.000 0.310 101 G HA3 0.519 4.479 3.960 0.000 0.000 0.310 101 G C -1.249 173.596 174.900 -0.091 0.000 1.292 101 G CA -0.052 44.936 45.100 -0.188 0.000 0.811 101 G HN 0.781 nan 8.290 nan 0.000 0.482 102 Y N -1.901 118.161 120.300 -0.396 0.000 2.597 102 Y HA 0.818 5.368 4.550 0.000 0.000 0.340 102 Y C -0.961 174.763 175.900 -0.295 0.000 1.097 102 Y CA -1.407 56.601 58.100 -0.153 0.000 1.037 102 Y CB 1.156 39.620 38.460 0.007 0.000 1.305 102 Y HN 0.627 nan 8.280 nan 0.000 0.463 103 H N 1.626 120.856 119.070 0.267 0.000 2.472 103 H HA 0.543 5.100 4.556 0.000 0.000 0.338 103 H C -0.756 174.708 175.328 0.228 0.000 1.133 103 H CA -0.694 55.478 56.048 0.206 0.000 1.216 103 H CB 1.731 31.597 29.762 0.173 0.000 1.497 103 H HN 0.660 nan 8.280 nan 0.000 0.500 104 I N 4.856 125.606 120.570 0.300 0.000 2.269 104 I HA -0.019 4.151 4.170 0.000 0.000 0.293 104 I C 0.787 177.032 176.117 0.212 0.000 1.106 104 I CA 0.139 61.577 61.300 0.231 0.000 1.248 104 I CB 0.423 38.538 38.000 0.191 0.000 1.444 104 I HN 0.574 nan 8.210 nan 0.000 0.497 105 L N 5.113 126.375 121.223 0.065 0.000 2.156 105 L HA 0.011 4.351 4.340 0.000 0.000 0.208 105 L C 0.339 177.190 176.870 -0.032 0.000 1.095 105 L CA 0.976 55.721 54.840 -0.159 0.000 0.770 105 L CB -0.090 41.569 42.059 -0.667 0.000 0.914 105 L HN 0.620 nan 8.230 nan 0.000 0.439 106 W N -0.888 120.324 121.300 -0.147 0.000 3.248 106 W HA 0.480 5.140 4.660 0.000 0.000 0.311 106 W C 0.093 176.589 176.519 -0.038 0.000 1.258 106 W CA 0.205 57.425 57.345 -0.207 0.000 1.191 106 W CB 0.798 30.221 29.460 -0.061 0.000 1.389 106 W HN 0.131 nan 8.180 nan 0.000 0.561 107 G N 2.679 110.695 108.800 -1.306 0.000 2.642 107 G HA2 -0.029 3.931 3.960 0.000 0.000 0.231 107 G HA3 -0.029 3.931 3.960 0.000 0.000 0.231 107 G C -0.317 174.370 174.900 -0.355 0.000 1.338 107 G CA -0.208 44.178 45.100 -1.190 0.000 0.883 107 G HN 1.822 nan 8.290 nan 0.000 0.570 108 L N -0.495 120.537 121.223 -0.317 0.000 3.678 108 L HA -0.157 4.183 4.340 0.000 0.000 0.425 108 L C 2.021 178.821 176.870 -0.116 0.000 1.240 108 L CA 2.416 57.168 54.840 -0.146 0.000 0.876 108 L CB -2.884 39.132 42.059 -0.073 0.000 1.766 108 L HN 2.087 nan 8.230 nan 0.000 0.917 109 T N -3.868 110.599 114.554 -0.146 0.000 2.680 109 T HA 0.256 4.606 4.350 0.000 0.000 0.314 109 T C 1.185 175.833 174.700 -0.086 0.000 1.045 109 T CA 0.265 62.307 62.100 -0.097 0.000 1.025 109 T CB 0.557 69.371 68.868 -0.090 0.000 1.000 109 T HN 0.508 nan 8.240 nan 0.000 0.535 110 N N 1.048 119.704 118.700 -0.074 0.000 2.727 110 N HA -0.225 4.515 4.740 0.000 0.000 0.249 110 N C -0.082 175.391 175.510 -0.061 0.000 1.048 110 N CA 1.276 54.288 53.050 -0.063 0.000 0.714 110 N CB -1.539 36.913 38.487 -0.058 0.000 0.959 110 N HN 0.815 nan 8.380 nan 0.000 0.544 111 E N -4.218 115.939 120.200 -0.071 0.000 2.791 111 E HA -0.252 4.098 4.350 0.000 0.000 0.271 111 E C 0.289 176.861 176.600 -0.047 0.000 1.044 111 E CA 1.223 57.587 56.400 -0.060 0.000 0.814 111 E CB -2.023 27.649 29.700 -0.047 0.000 1.400 111 E HN 0.747 nan 8.360 nan 0.000 0.423 112 A N 0.399 123.188 122.820 -0.051 0.000 2.346 112 A HA 0.547 4.867 4.320 0.000 0.000 0.252 112 A C 0.811 178.380 177.584 -0.026 0.000 1.089 112 A CA 0.152 52.166 52.037 -0.038 0.000 0.797 112 A CB 0.814 19.785 19.000 -0.048 0.000 1.047 112 A HN 0.476 nan 8.150 nan 0.000 0.494 113 V N -2.421 117.485 119.914 -0.013 0.000 3.074 113 V HA 0.737 4.857 4.120 0.000 0.000 0.314 113 V C -2.995 173.089 176.094 -0.017 0.000 1.117 113 V CA -2.729 59.573 62.300 0.002 0.000 1.014 113 V CB 1.301 33.130 31.823 0.010 0.000 1.057 113 V HN 0.686 nan 8.190 nan 0.000 0.438 114 P HA 0.134 nan 4.420 nan 0.000 0.270 114 P C 0.219 177.463 177.300 -0.094 0.000 1.227 114 P CA 0.279 63.308 63.100 -0.119 0.000 0.788 114 P CB 0.114 31.658 31.700 -0.260 0.000 0.926 115 T N 0.299 114.785 114.554 -0.113 0.000 2.923 115 T HA -0.052 4.298 4.350 0.000 0.000 0.309 115 T C 1.471 176.149 174.700 -0.036 0.000 1.059 115 T CA 0.817 62.885 62.100 -0.054 0.000 1.133 115 T CB -0.199 68.616 68.868 -0.088 0.000 1.053 115 T HN 0.489 nan 8.240 nan 0.000 0.530 116 S N 2.871 118.589 115.700 0.029 0.000 2.547 116 S HA -0.013 4.457 4.470 0.000 0.000 0.235 116 S C 1.079 175.724 174.600 0.074 0.000 0.980 116 S CA 0.494 58.721 58.200 0.044 0.000 0.941 116 S CB -0.028 63.214 63.200 0.070 0.000 0.763 116 S HN 0.812 nan 8.310 nan 0.000 0.532 117 E N 0.634 120.908 120.200 0.122 0.000 2.419 117 E HA 0.216 4.566 4.350 0.000 0.000 0.190 117 E C 1.176 177.891 176.600 0.191 0.000 1.040 117 E CA -0.225 56.310 56.400 0.226 0.000 0.900 117 E CB 0.050 29.995 29.700 0.407 0.000 1.054 117 E HN 0.396 nan 8.360 nan 0.000 0.462 118 L N 1.936 123.142 121.223 -0.028 0.000 2.043 118 L HA -0.148 4.192 4.340 0.000 0.000 0.212 118 L C -0.906 175.869 176.870 -0.159 0.000 1.075 118 L CA 2.199 56.891 54.840 -0.246 0.000 0.752 118 L CB -1.129 40.669 42.059 -0.436 0.000 0.891 118 L HN 0.064 nan 8.230 nan 0.000 0.432 119 P HA -0.202 nan 4.420 nan 0.000 0.214 119 P C 1.592 178.928 177.300 0.059 0.000 1.163 119 P CA 2.216 65.325 63.100 0.015 0.000 0.889 119 P CB -0.211 31.492 31.700 0.006 0.000 0.790 120 A N -1.039 121.820 122.820 0.064 0.000 1.908 120 A HA -0.261 4.059 4.320 0.000 0.000 0.218 120 A C 2.221 179.818 177.584 0.022 0.000 1.181 120 A CA 1.577 53.610 52.037 -0.008 0.000 0.627 120 A CB -1.710 17.253 19.000 -0.062 0.000 0.818 120 A HN 0.245 nan 8.150 nan 0.000 0.445 121 H N -1.495 117.646 119.070 0.119 0.000 2.256 121 H HA -0.081 4.476 4.556 0.000 0.000 0.299 121 H C 2.130 177.676 175.328 0.364 0.000 1.071 121 H CA 1.955 58.123 56.048 0.200 0.000 1.280 121 H CB -0.554 29.284 29.762 0.126 0.000 1.370 121 H HN 0.635 nan 8.280 nan 0.000 0.490 122 F N 0.872 120.931 119.950 0.182 0.000 2.126 122 F HA -0.214 4.314 4.527 0.000 0.000 0.299 122 F C 2.726 178.595 175.800 0.116 0.000 1.096 122 F CA 0.199 58.254 58.000 0.092 0.000 1.255 122 F CB -0.188 38.776 39.000 -0.059 0.000 0.997 122 F HN 0.033 nan 8.300 nan 0.000 0.479 123 L N -0.624 120.749 121.223 0.250 0.000 2.046 123 L HA -0.240 4.100 4.340 0.000 0.000 0.208 123 L C 2.434 179.367 176.870 0.105 0.000 1.077 123 L CA 1.196 56.117 54.840 0.136 0.000 0.747 123 L CB -0.736 41.362 42.059 0.065 0.000 0.896 123 L HN 0.015 nan 8.230 nan 0.000 0.432 124 S N -1.812 113.933 115.700 0.075 0.000 2.383 124 S HA -0.145 4.326 4.470 0.000 0.000 0.227 124 S C 1.902 176.534 174.600 0.054 0.000 1.026 124 S CA 0.594 58.801 58.200 0.013 0.000 0.981 124 S CB -0.391 62.762 63.200 -0.079 0.000 0.818 124 S HN 0.428 nan 8.310 nan 0.000 0.472 125 H N 0.165 119.327 119.070 0.155 0.000 2.319 125 H HA -0.124 4.432 4.556 0.000 0.000 0.299 125 H C 2.662 178.064 175.328 0.124 0.000 1.092 125 H CA 1.455 57.612 56.048 0.182 0.000 1.302 125 H CB -0.743 29.189 29.762 0.284 0.000 1.373 125 H HN 0.442 nan 8.280 nan 0.000 0.497 126 C N 1.454 120.899 119.300 0.242 0.000 2.413 126 C HA -0.119 4.341 4.460 0.000 0.000 0.276 126 C C 2.678 177.726 174.990 0.097 0.000 1.248 126 C CA 1.101 60.204 59.018 0.142 0.000 1.742 126 C CB -0.567 27.246 27.740 0.123 0.000 2.017 126 C HN 0.516 nan 8.230 nan 0.000 0.481 127 E N 0.181 120.428 120.200 0.077 0.000 2.107 127 E HA -0.065 4.285 4.350 0.000 0.000 0.191 127 E C 2.388 179.015 176.600 0.045 0.000 0.982 127 E CA 0.722 57.150 56.400 0.046 0.000 0.809 127 E CB -0.469 29.244 29.700 0.022 0.000 0.756 127 E HN 0.592 nan 8.360 nan 0.000 0.459 128 R N 0.613 121.146 120.500 0.056 0.000 2.148 128 R HA 0.021 4.361 4.340 0.000 0.000 0.227 128 R C 2.433 178.775 176.300 0.070 0.000 1.103 128 R CA 0.411 56.544 56.100 0.054 0.000 0.983 128 R CB -0.662 29.665 30.300 0.046 0.000 0.874 128 R HN 0.276 nan 8.270 nan 0.000 0.451 129 I N 0.936 121.561 120.570 0.092 0.000 2.179 129 I HA -0.291 3.879 4.170 0.000 0.000 0.242 129 I C 2.216 178.365 176.117 0.053 0.000 1.088 129 I CA 1.485 62.833 61.300 0.079 0.000 1.357 129 I CB -0.199 37.851 38.000 0.084 0.000 1.051 129 I HN 0.113 nan 8.210 nan 0.000 0.409 130 K N 0.790 121.218 120.400 0.046 0.000 2.057 130 K HA -0.112 4.208 4.320 0.000 0.000 0.207 130 K C 2.177 178.793 176.600 0.027 0.000 1.049 130 K CA 1.526 57.832 56.287 0.032 0.000 0.931 130 K CB -0.272 32.245 32.500 0.028 0.000 0.714 130 K HN 0.298 nan 8.250 nan 0.000 0.440 131 A N 0.988 123.823 122.820 0.026 0.000 2.119 131 A HA -0.090 4.231 4.320 0.000 0.000 0.217 131 A C 1.847 179.446 177.584 0.026 0.000 1.153 131 A CA 1.760 53.809 52.037 0.020 0.000 0.692 131 A CB -0.366 18.642 19.000 0.014 0.000 0.799 131 A HN 0.455 nan 8.150 nan 0.000 0.458 132 T N -4.823 109.751 114.554 0.034 0.000 3.111 132 T HA 0.167 4.517 4.350 0.000 0.000 0.284 132 T C 0.162 174.883 174.700 0.035 0.000 0.983 132 T CA 0.179 62.301 62.100 0.037 0.000 0.900 132 T CB -0.368 68.528 68.868 0.047 0.000 1.132 132 T HN 0.398 nan 8.240 nan 0.000 0.531 133 N N 1.766 120.485 118.700 0.032 0.000 2.738 133 N HA -0.187 4.553 4.740 0.000 0.000 0.249 133 N C 1.136 176.664 175.510 0.029 0.000 1.047 133 N CA 0.981 54.047 53.050 0.027 0.000 0.707 133 N CB -1.747 36.753 38.487 0.022 0.000 0.937 133 N HN 1.108 nan 8.380 nan 0.000 0.545 134 G N -0.751 108.071 108.800 0.037 0.000 2.168 134 G HA2 -0.422 3.538 3.960 0.000 0.000 0.263 134 G HA3 -0.422 3.538 3.960 0.000 0.000 0.263 134 G C 1.032 175.959 174.900 0.045 0.000 0.977 134 G CA 1.176 46.300 45.100 0.040 0.000 0.659 134 G HN 0.558 nan 8.290 nan 0.000 0.533 135 K N -0.107 120.321 120.400 0.047 0.000 2.103 135 K HA 0.041 4.361 4.320 0.000 0.000 0.204 135 K C 0.623 177.265 176.600 0.069 0.000 1.052 135 K CA 0.883 57.200 56.287 0.050 0.000 0.945 135 K CB -0.009 32.518 32.500 0.045 0.000 0.722 135 K HN 0.393 nan 8.250 nan 0.000 0.443 136 D N 0.301 120.751 120.400 0.084 0.000 2.389 136 D HA 0.078 4.719 4.640 0.000 0.000 0.247 136 D C 0.597 176.992 176.300 0.157 0.000 1.128 136 D CA 0.344 54.410 54.000 0.110 0.000 0.884 136 D CB 0.976 41.836 40.800 0.099 0.000 1.194 136 D HN 0.043 nan 8.370 nan 0.000 0.441 137 R N 0.499 121.113 120.500 0.190 0.000 2.541 137 R HA 0.224 4.564 4.340 0.000 0.000 0.332 137 R C -0.578 175.963 176.300 0.402 0.000 0.951 137 R CA -0.168 56.084 56.100 0.254 0.000 1.136 137 R CB 1.005 31.406 30.300 0.169 0.000 1.449 137 R HN 0.128 nan 8.270 nan 0.000 0.531 138 V N 2.270 122.373 119.914 0.316 0.000 2.735 138 V HA 0.457 4.577 4.120 0.000 0.000 0.310 138 V C -0.659 175.512 176.094 0.128 0.000 1.061 138 V CA -0.842 61.655 62.300 0.328 0.000 0.913 138 V CB 2.849 34.816 31.823 0.240 0.000 1.005 138 V HN 0.035 nan 8.190 nan 0.000 0.428 139 I N 4.587 125.233 120.570 0.128 0.000 2.418 139 I HA 0.520 4.690 4.170 0.000 0.000 0.287 139 I C -0.391 175.815 176.117 0.149 0.000 1.008 139 I CA -0.295 61.002 61.300 -0.005 0.000 1.104 139 I CB 1.611 39.494 38.000 -0.194 0.000 1.264 139 I HN 0.668 nan 8.210 nan 0.000 0.438 140 M N 6.733 126.340 119.600 0.012 0.000 2.393 140 M HA 0.436 4.916 4.480 0.000 0.000 0.316 140 M C -1.645 174.479 176.300 -0.293 0.000 1.087 140 M CA -0.484 54.825 55.300 0.016 0.000 0.937 140 M CB 2.158 34.795 32.600 0.063 0.000 1.668 140 M HN 0.650 nan 8.290 nan 0.000 0.438 141 H N 4.526 123.315 119.070 -0.468 0.000 2.600 141 H HA 0.750 5.306 4.556 0.000 0.000 0.357 141 H C -1.545 173.516 175.328 -0.446 0.000 1.106 141 H CA -0.624 54.870 56.048 -0.924 0.000 1.193 141 H CB 1.460 30.283 29.762 -1.565 0.000 1.594 141 H HN 0.975 nan 8.280 nan 0.000 0.526 142 C N 2.952 121.700 119.300 -0.921 0.000 3.288 142 C HA 0.426 4.886 4.460 0.000 0.000 0.318 142 C C -0.619 174.085 174.990 -0.476 0.000 1.356 142 C CA -0.931 57.648 59.018 -0.731 0.000 1.359 142 C CB 1.006 28.578 27.740 -0.281 0.000 1.688 142 C HN 1.041 nan 8.230 nan 0.000 0.467 143 H N 1.312 120.155 119.070 -0.378 0.000 2.588 143 H HA 0.482 5.038 4.556 0.000 0.000 0.223 143 H C 0.865 176.073 175.328 -0.199 0.000 1.804 143 H CA 0.079 56.016 56.048 -0.184 0.000 1.269 143 H CB 0.328 30.047 29.762 -0.071 0.000 1.670 143 H HN 0.922 nan 8.280 nan 0.000 0.539 144 A N 1.975 124.602 122.820 -0.320 0.000 2.505 144 A HA -0.010 4.311 4.320 0.000 0.000 0.271 144 A C 1.560 179.015 177.584 -0.215 0.000 1.112 144 A CA -0.204 51.448 52.037 -0.642 0.000 0.781 144 A CB -0.005 18.493 19.000 -0.837 0.000 1.059 144 A HN 0.650 nan 8.150 nan 0.000 0.508 145 T N 2.694 117.230 114.554 -0.029 0.000 2.597 145 T HA -0.208 4.142 4.350 0.000 0.000 0.267 145 T C 1.773 176.515 174.700 0.070 0.000 1.053 145 T CA 2.081 64.227 62.100 0.076 0.000 1.165 145 T CB -0.323 68.631 68.868 0.143 0.000 0.863 145 T HN 0.783 nan 8.240 nan 0.000 0.427 146 N N 0.858 119.595 118.700 0.061 0.000 2.216 146 N HA -0.006 4.734 4.740 0.000 0.000 0.183 146 N C 1.800 177.371 175.510 0.102 0.000 1.017 146 N CA 0.644 53.745 53.050 0.085 0.000 0.861 146 N CB -0.348 38.186 38.487 0.078 0.000 0.986 146 N HN 0.138 nan 8.380 nan 0.000 0.428 147 L N 1.859 123.105 121.223 0.040 0.000 2.042 147 L HA -0.065 4.275 4.340 0.000 0.000 0.210 147 L C 2.230 179.176 176.870 0.126 0.000 1.076 147 L CA 1.116 55.997 54.840 0.068 0.000 0.749 147 L CB -0.993 41.013 42.059 -0.089 0.000 0.893 147 L HN 0.124 nan 8.230 nan 0.000 0.432 148 I N -0.995 119.641 120.570 0.110 0.000 2.179 148 I HA -0.310 3.860 4.170 0.000 0.000 0.242 148 I C 2.565 178.918 176.117 0.393 0.000 1.088 148 I CA 1.191 62.620 61.300 0.215 0.000 1.357 148 I CB -0.476 37.650 38.000 0.209 0.000 1.051 148 I HN 0.219 nan 8.210 nan 0.000 0.409 149 A N 0.965 123.972 122.820 0.312 0.000 1.908 149 A HA -0.189 4.131 4.320 0.000 0.000 0.218 149 A C 2.293 180.117 177.584 0.400 0.000 1.181 149 A CA 1.522 53.756 52.037 0.329 0.000 0.627 149 A CB -0.953 18.147 19.000 0.166 0.000 0.818 149 A HN 0.408 nan 8.150 nan 0.000 0.445 150 L N 0.116 121.531 121.223 0.320 0.000 2.131 150 L HA -0.155 4.185 4.340 0.000 0.000 0.210 150 L C 2.800 179.893 176.870 0.373 0.000 1.092 150 L CA 1.672 56.687 54.840 0.291 0.000 0.759 150 L CB -0.968 41.236 42.059 0.240 0.000 0.903 150 L HN 0.674 nan 8.230 nan 0.000 0.435 151 T N -3.947 110.854 114.554 0.411 0.000 3.077 151 T HA -0.193 4.157 4.350 0.000 0.000 0.269 151 T C 1.187 175.984 174.700 0.162 0.000 1.146 151 T CA 0.925 63.157 62.100 0.221 0.000 1.091 151 T CB -0.417 68.356 68.868 -0.158 0.000 0.892 151 T HN 0.320 nan 8.240 nan 0.000 0.533 152 Y N -0.663 119.825 120.300 0.313 0.000 2.458 152 Y HA 0.551 5.101 4.550 0.000 0.000 0.256 152 Y C 1.919 177.905 175.900 0.143 0.000 1.159 152 Y CA -0.500 57.779 58.100 0.297 0.000 1.261 152 Y CB 0.740 39.309 38.460 0.182 0.000 1.119 152 Y HN 0.177 nan 8.280 nan 0.000 0.524 153 V N -1.162 118.882 119.914 0.217 0.000 3.332 153 V HA 0.184 4.304 4.120 0.000 0.000 0.263 153 V C 0.164 176.223 176.094 -0.060 0.000 1.562 153 V CA 0.071 62.407 62.300 0.059 0.000 1.040 153 V CB 0.725 32.578 31.823 0.049 0.000 0.857 153 V HN -0.027 nan 8.190 nan 0.000 0.428 154 L N 0.484 121.666 121.223 -0.069 0.000 2.358 154 L HA 0.493 4.833 4.340 0.000 0.000 0.268 154 L C 0.361 177.207 176.870 -0.040 0.000 1.032 154 L CA -0.383 54.346 54.840 -0.184 0.000 0.805 154 L CB 1.432 43.197 42.059 -0.490 0.000 1.253 154 L HN 0.130 nan 8.230 nan 0.000 0.452 155 E N 1.143 121.313 120.200 -0.049 0.000 2.366 155 E HA -0.016 4.334 4.350 0.000 0.000 0.266 155 E C -0.399 176.271 176.600 0.117 0.000 1.015 155 E CA -0.043 56.371 56.400 0.022 0.000 0.906 155 E CB 0.311 30.009 29.700 -0.003 0.000 0.979 155 E HN 0.460 nan 8.360 nan 0.000 0.443 156 N N 4.581 123.348 118.700 0.110 0.000 2.971 156 N HA -0.003 4.737 4.740 0.000 0.000 0.294 156 N C -1.181 174.353 175.510 0.041 0.000 1.210 156 N CA -0.012 53.098 53.050 0.101 0.000 1.157 156 N CB 0.208 38.679 38.487 -0.027 0.000 1.450 156 N HN 0.376 nan 8.380 nan 0.000 0.527 157 D N -0.893 119.562 120.400 0.091 0.000 2.787 157 D HA 0.195 4.835 4.640 0.000 0.000 0.246 157 D C 0.858 177.164 176.300 0.010 0.000 1.150 157 D CA -0.627 53.386 54.000 0.021 0.000 0.864 157 D CB 1.389 42.201 40.800 0.020 0.000 1.481 157 D HN -0.099 nan 8.370 nan 0.000 0.509 158 T N 1.979 116.497 114.554 -0.060 0.000 2.653 158 T HA -0.204 4.146 4.350 0.000 0.000 0.268 158 T C 1.785 176.427 174.700 -0.095 0.000 1.035 158 T CA 1.933 63.959 62.100 -0.124 0.000 1.154 158 T CB -0.275 68.504 68.868 -0.148 0.000 0.862 158 T HN 0.575 nan 8.240 nan 0.000 0.441 159 A N 0.817 123.602 122.820 -0.058 0.000 1.897 159 A HA 0.012 4.332 4.320 0.000 0.000 0.215 159 A C 2.643 180.180 177.584 -0.079 0.000 1.181 159 A CA 1.618 53.610 52.037 -0.075 0.000 0.620 159 A CB -0.868 18.113 19.000 -0.032 0.000 0.821 159 A HN 0.469 nan 8.150 nan 0.000 0.443 160 V N -2.828 117.070 119.914 -0.028 0.000 2.591 160 V HA -0.064 4.057 4.120 0.000 0.000 0.249 160 V C 2.083 178.150 176.094 -0.046 0.000 1.053 160 V CA 1.881 64.157 62.300 -0.039 0.000 1.068 160 V CB -0.740 31.061 31.823 -0.037 0.000 0.689 160 V HN 0.347 nan 8.190 nan 0.000 0.462 161 F N 2.146 122.021 119.950 -0.124 0.000 2.113 161 F HA -0.062 4.465 4.527 0.000 0.000 0.297 161 F C 2.592 178.282 175.800 -0.183 0.000 1.103 161 F CA 2.473 60.399 58.000 -0.124 0.000 1.248 161 F CB -0.746 38.173 39.000 -0.135 0.000 0.999 161 F HN 0.170 nan 8.300 nan 0.000 0.475 162 T N -0.273 114.237 114.554 -0.074 0.000 2.684 162 T HA -0.283 4.067 4.350 0.000 0.000 0.267 162 T C 1.976 176.321 174.700 -0.593 0.000 1.036 162 T CA 1.856 63.724 62.100 -0.387 0.000 1.148 162 T CB -0.344 68.150 68.868 -0.624 0.000 0.863 162 T HN 0.122 nan 8.240 nan 0.000 0.436 163 R N 0.907 121.158 120.500 -0.414 0.000 2.081 163 R HA -0.066 4.274 4.340 0.000 0.000 0.235 163 R C 2.439 178.733 176.300 -0.011 0.000 1.131 163 R CA 1.309 57.298 56.100 -0.186 0.000 0.960 163 R CB -0.413 29.872 30.300 -0.024 0.000 0.856 163 R HN 0.171 nan 8.270 nan 0.000 0.436 164 Q N 0.558 120.336 119.800 -0.038 0.000 2.050 164 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 164 Q C 2.203 178.243 176.000 0.067 0.000 0.980 164 Q CA 1.722 57.531 55.803 0.009 0.000 0.840 164 Q CB -0.328 28.366 28.738 -0.073 0.000 0.898 164 Q HN 0.436 nan 8.270 nan 0.000 0.424 165 L N -1.338 119.941 121.223 0.094 0.000 2.083 165 L HA -0.185 4.155 4.340 0.000 0.000 0.209 165 L C 2.199 179.262 176.870 0.320 0.000 1.083 165 L CA 0.808 55.790 54.840 0.236 0.000 0.752 165 L CB -0.510 41.763 42.059 0.358 0.000 0.899 165 L HN 0.290 nan 8.230 nan 0.000 0.433 166 W N 0.913 122.283 121.300 0.116 0.000 2.374 166 W HA -0.140 4.520 4.660 0.000 0.000 0.288 166 W C 2.482 178.984 176.519 -0.027 0.000 1.218 166 W CA 0.834 58.161 57.345 -0.030 0.000 1.245 166 W CB -0.637 28.803 29.460 -0.034 0.000 1.126 166 W HN 0.281 nan 8.180 nan 0.000 0.545 167 E N -1.201 119.139 120.200 0.233 0.000 2.208 167 E HA -0.048 4.302 4.350 0.000 0.000 0.193 167 E C 2.353 178.994 176.600 0.070 0.000 0.988 167 E CA 0.953 57.428 56.400 0.125 0.000 0.828 167 E CB -0.581 29.178 29.700 0.098 0.000 0.763 167 E HN 0.187 nan 8.360 nan 0.000 0.478 168 G N 0.157 109.003 108.800 0.076 0.000 2.776 168 G HA2 -0.066 3.894 3.960 0.000 0.000 0.209 168 G HA3 -0.066 3.894 3.960 0.000 0.000 0.209 168 G C 0.286 175.209 174.900 0.039 0.000 1.145 168 G CA 0.164 45.286 45.100 0.036 0.000 0.791 168 G HN 0.022 nan 8.290 nan 0.000 0.530 169 S N -2.080 113.647 115.700 0.044 0.000 2.582 169 S HA 0.255 4.725 4.470 0.000 0.000 0.287 169 S C 0.848 175.435 174.600 -0.020 0.000 1.146 169 S CA -0.518 57.693 58.200 0.018 0.000 0.941 169 S CB 1.109 64.333 63.200 0.040 0.000 1.115 169 S HN 0.075 nan 8.310 nan 0.000 0.458 170 T N 2.441 116.972 114.554 -0.038 0.000 2.685 170 T HA -0.218 4.132 4.350 0.000 0.000 0.268 170 T C 1.887 176.492 174.700 -0.159 0.000 1.034 170 T CA 2.108 64.160 62.100 -0.081 0.000 1.149 170 T CB -0.283 68.547 68.868 -0.064 0.000 0.860 170 T HN 0.848 nan 8.240 nan 0.000 0.449 171 E N 0.455 120.560 120.200 -0.158 0.000 2.338 171 E HA -0.113 4.237 4.350 0.000 0.000 0.197 171 E C 2.131 178.545 176.600 -0.311 0.000 1.007 171 E CA 1.013 57.269 56.400 -0.240 0.000 0.849 171 E CB -0.836 28.773 29.700 -0.153 0.000 0.774 171 E HN 0.500 nan 8.360 nan 0.000 0.506 172 C N 1.344 120.469 119.300 -0.292 0.000 2.413 172 C HA -0.124 4.336 4.460 0.000 0.000 0.277 172 C C 2.498 176.984 174.990 -0.839 0.000 1.265 172 C CA 0.498 59.169 59.018 -0.579 0.000 1.752 172 C CB -1.125 26.409 27.740 -0.343 0.000 1.998 172 C HN 0.547 nan 8.230 nan 0.000 0.489 173 L N 1.182 121.963 121.223 -0.736 0.000 2.042 173 L HA -0.101 4.239 4.340 0.000 0.000 0.210 173 L C 2.445 178.964 176.870 -0.585 0.000 1.076 173 L CA 2.103 56.323 54.840 -1.033 0.000 0.749 173 L CB -1.133 40.315 42.059 -1.019 0.000 0.893 173 L HN 0.249 nan 8.230 nan 0.000 0.432 174 V N -0.821 118.803 119.914 -0.483 0.000 2.358 174 V HA -0.210 3.910 4.120 0.000 0.000 0.246 174 V C 2.691 178.650 176.094 -0.225 0.000 1.047 174 V CA 1.399 63.477 62.300 -0.369 0.000 1.035 174 V CB -0.480 31.005 31.823 -0.564 0.000 0.658 174 V HN 0.273 nan 8.190 nan 0.000 0.452 175 V N -0.016 119.759 119.914 -0.231 0.000 2.453 175 V HA -0.067 4.053 4.120 0.000 0.000 0.247 175 V C 1.082 177.250 176.094 0.123 0.000 1.048 175 V CA 1.592 63.871 62.300 -0.034 0.000 1.049 175 V CB -0.545 31.302 31.823 0.039 0.000 0.672 175 V HN 0.720 nan 8.190 nan 0.000 0.457 176 F N -1.114 118.900 119.950 0.108 0.000 2.622 176 F HA 0.540 5.067 4.527 0.000 0.000 0.338 176 F C -1.943 174.052 175.800 0.324 0.000 1.334 176 F CA -2.668 55.445 58.000 0.188 0.000 1.179 176 F CB 0.091 39.203 39.000 0.186 0.000 1.471 176 F HN -0.060 nan 8.300 nan 0.000 0.576 177 P HA -0.130 nan 4.420 nan 0.000 0.222 177 P C 0.403 177.960 177.300 0.428 0.000 1.147 177 P CA 1.259 64.480 63.100 0.203 0.000 0.790 177 P CB 0.392 32.112 31.700 0.034 0.000 0.780 178 D N -0.324 120.301 120.400 0.375 0.000 2.349 178 D HA 0.158 4.799 4.640 0.000 0.000 0.224 178 D C 1.454 178.049 176.300 0.492 0.000 1.029 178 D CA 0.912 55.123 54.000 0.352 0.000 0.879 178 D CB -0.113 40.813 40.800 0.210 0.000 0.906 178 D HN 0.180 nan 8.370 nan 0.000 0.528 179 G N 0.427 109.561 108.800 0.558 0.000 2.741 179 G HA2 -0.210 3.750 3.960 0.000 0.000 0.222 179 G HA3 -0.210 3.750 3.960 0.000 0.000 0.222 179 G C -0.401 174.566 174.900 0.112 0.000 1.364 179 G CA -0.234 45.068 45.100 0.338 0.000 0.866 179 G HN 0.569 nan 8.290 nan 0.000 0.555 180 V N 0.153 119.951 119.914 -0.193 0.000 2.487 180 V HA 0.874 4.994 4.120 0.000 0.000 0.298 180 V C 0.722 176.460 176.094 -0.593 0.000 1.028 180 V CA 0.687 62.766 62.300 -0.367 0.000 0.860 180 V CB 1.398 32.993 31.823 -0.380 0.000 0.991 180 V HN 2.320 nan 8.190 nan 0.000 0.427 181 G N 6.616 114.982 108.800 -0.724 0.000 2.395 181 G HA2 0.598 4.559 3.960 0.000 0.000 0.283 181 G HA3 0.598 4.559 3.960 0.000 0.000 0.283 181 G C -0.555 174.132 174.900 -0.355 0.000 1.178 181 G CA -0.639 44.083 45.100 -0.630 0.000 0.837 181 G HN 0.792 nan 8.290 nan 0.000 0.518 182 I N 2.001 122.397 120.570 -0.289 0.000 2.433 182 I HA 0.384 4.554 4.170 0.000 0.000 0.292 182 I C 0.095 176.104 176.117 -0.180 0.000 1.001 182 I CA -0.686 60.452 61.300 -0.271 0.000 1.119 182 I CB 1.368 39.190 38.000 -0.296 0.000 1.289 182 I HN 0.219 nan 8.210 nan 0.000 0.438 183 L N 6.418 127.542 121.223 -0.166 0.000 2.416 183 L HA 0.495 4.835 4.340 0.000 0.000 0.262 183 L C -1.978 174.785 176.870 -0.179 0.000 1.093 183 L CA -1.663 53.076 54.840 -0.169 0.000 0.801 183 L CB 1.327 43.252 42.059 -0.224 0.000 1.191 183 L HN 0.361 nan 8.230 nan 0.000 0.459 184 P HA -0.069 nan 4.420 nan 0.000 0.274 184 P C -0.957 176.278 177.300 -0.108 0.000 1.237 184 P CA -0.463 62.583 63.100 -0.091 0.000 0.793 184 P CB 0.391 32.063 31.700 -0.047 0.000 0.977 185 W N 3.306 124.485 121.300 -0.201 0.000 2.257 185 W HA 0.186 4.846 4.660 0.000 0.000 0.337 185 W C -0.575 175.834 176.519 -0.184 0.000 1.321 185 W CA 0.554 57.791 57.345 -0.181 0.000 1.267 185 W CB 0.087 29.559 29.460 0.021 0.000 1.187 185 W HN 0.229 nan 8.180 nan 0.000 0.565 186 M N 5.315 124.218 119.600 -1.162 0.000 2.593 186 M HA 0.261 4.741 4.480 0.000 0.000 0.290 186 M C -0.758 174.541 176.300 -1.669 0.000 1.244 186 M CA -1.382 53.283 55.300 -1.058 0.000 0.857 186 M CB 1.626 33.790 32.600 -0.727 0.000 1.738 186 M HN -0.056 nan 8.290 nan 0.000 0.461 187 V N 3.834 123.176 119.914 -0.953 0.000 2.529 187 V HA 0.130 4.250 4.120 0.000 0.000 0.292 187 V C -1.864 173.905 176.094 -0.541 0.000 1.028 187 V CA -0.685 61.246 62.300 -0.615 0.000 1.074 187 V CB -0.093 31.635 31.823 -0.158 0.000 0.958 187 V HN 0.597 nan 8.190 nan 0.000 0.481 188 P HA 0.294 nan 4.420 nan 0.000 0.276 188 P C 0.656 177.905 177.300 -0.085 0.000 1.244 188 P CA 0.552 63.504 63.100 -0.247 0.000 0.801 188 P CB 1.089 32.864 31.700 0.125 0.000 1.006 189 G N -0.288 108.502 108.800 -0.016 0.000 2.136 189 G HA2 -0.173 3.788 3.960 0.000 0.000 0.242 189 G HA3 -0.173 3.788 3.960 0.000 0.000 0.242 189 G C 0.240 175.127 174.900 -0.022 0.000 0.989 189 G CA 0.449 45.571 45.100 0.036 0.000 0.682 189 G HN 0.933 nan 8.290 nan 0.000 0.522 190 T N -3.403 111.097 114.554 -0.089 0.000 2.938 190 T HA 0.638 4.988 4.350 0.000 0.000 0.285 190 T C 0.723 175.372 174.700 -0.086 0.000 1.028 190 T CA 0.321 62.367 62.100 -0.089 0.000 1.005 190 T CB 1.854 70.644 68.868 -0.130 0.000 1.157 190 T HN -0.122 nan 8.240 nan 0.000 0.550 191 D N 0.069 120.429 120.400 -0.067 0.000 2.178 191 D HA 0.002 4.642 4.640 0.000 0.000 0.202 191 D C 1.760 178.006 176.300 -0.091 0.000 0.974 191 D CA 0.918 54.883 54.000 -0.058 0.000 0.841 191 D CB 0.045 40.823 40.800 -0.037 0.000 0.953 191 D HN 0.664 nan 8.370 nan 0.000 0.478 192 E N 0.481 120.610 120.200 -0.118 0.000 2.047 192 E HA -0.098 4.252 4.350 0.000 0.000 0.191 192 E C 2.010 178.485 176.600 -0.208 0.000 0.987 192 E CA 0.416 56.731 56.400 -0.142 0.000 0.799 192 E CB -0.191 29.425 29.700 -0.140 0.000 0.752 192 E HN 0.312 nan 8.360 nan 0.000 0.449 193 I N 0.348 120.741 120.570 -0.295 0.000 2.394 193 I HA -0.139 4.031 4.170 0.000 0.000 0.251 193 I C 2.000 177.933 176.117 -0.306 0.000 1.136 193 I CA 1.171 62.197 61.300 -0.456 0.000 1.425 193 I CB -0.249 37.286 38.000 -0.775 0.000 1.079 193 I HN 0.200 nan 8.210 nan 0.000 0.425 194 G N -0.132 108.558 108.800 -0.183 0.000 2.459 194 G HA2 -0.338 3.622 3.960 0.000 0.000 0.217 194 G HA3 -0.338 3.622 3.960 0.000 0.000 0.217 194 G C 1.470 176.309 174.900 -0.103 0.000 1.183 194 G CA 0.769 45.805 45.100 -0.107 0.000 0.776 194 G HN 0.352 nan 8.290 nan 0.000 0.552 195 Q N 0.159 119.902 119.800 -0.094 0.000 2.061 195 Q HA 0.037 4.377 4.340 0.000 0.000 0.204 195 Q C 2.885 178.831 176.000 -0.091 0.000 0.984 195 Q CA 1.965 57.723 55.803 -0.074 0.000 0.846 195 Q CB -0.429 28.268 28.738 -0.068 0.000 0.902 195 Q HN 0.445 nan 8.270 nan 0.000 0.421 196 A N -0.784 121.957 122.820 -0.130 0.000 1.933 196 A HA -0.185 4.136 4.320 0.000 0.000 0.218 196 A C 2.229 179.745 177.584 -0.113 0.000 1.175 196 A CA 1.911 53.870 52.037 -0.131 0.000 0.628 196 A CB -0.893 17.996 19.000 -0.185 0.000 0.814 196 A HN 0.423 nan 8.150 nan 0.000 0.444 197 T N 0.237 114.712 114.554 -0.133 0.000 2.777 197 T HA 0.005 4.355 4.350 0.000 0.000 0.266 197 T C 2.245 176.874 174.700 -0.118 0.000 1.040 197 T CA 1.512 63.533 62.100 -0.131 0.000 1.141 197 T CB -0.438 68.286 68.868 -0.240 0.000 0.868 197 T HN 0.589 nan 8.240 nan 0.000 0.444 198 A N 1.214 123.975 122.820 -0.099 0.000 1.933 198 A HA -0.159 4.161 4.320 0.000 0.000 0.218 198 A C 2.329 179.891 177.584 -0.036 0.000 1.175 198 A CA 1.368 53.371 52.037 -0.056 0.000 0.628 198 A CB -0.620 18.363 19.000 -0.027 0.000 0.814 198 A HN 0.409 nan 8.150 nan 0.000 0.444 199 Q N -0.739 119.037 119.800 -0.040 0.000 2.050 199 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 199 Q C 1.894 177.885 176.000 -0.015 0.000 0.980 199 Q CA 1.519 57.305 55.803 -0.028 0.000 0.840 199 Q CB -0.170 28.547 28.738 -0.036 0.000 0.898 199 Q HN 0.651 nan 8.270 nan 0.000 0.424 200 E N -0.119 120.078 120.200 -0.005 0.000 2.150 200 E HA -0.121 4.229 4.350 0.000 0.000 0.193 200 E C 1.815 178.460 176.600 0.075 0.000 0.985 200 E CA 0.584 57.023 56.400 0.065 0.000 0.814 200 E CB -0.021 29.706 29.700 0.045 0.000 0.752 200 E HN 0.339 nan 8.360 nan 0.000 0.466 201 M N 0.558 120.163 119.600 0.008 0.000 2.549 201 M HA -0.103 4.377 4.480 0.000 0.000 0.260 201 M C 1.741 178.031 176.300 -0.017 0.000 1.076 201 M CA 1.114 56.414 55.300 0.000 0.000 1.090 201 M CB -0.559 32.027 32.600 -0.023 0.000 1.418 201 M HN 0.111 nan 8.290 nan 0.000 0.486 202 Q N -0.351 119.429 119.800 -0.034 0.000 2.297 202 Q HA -0.115 4.225 4.340 0.000 0.000 0.204 202 Q C 1.380 177.318 176.000 -0.103 0.000 0.962 202 Q CA 0.999 56.773 55.803 -0.048 0.000 0.879 202 Q CB 0.115 28.829 28.738 -0.041 0.000 0.947 202 Q HN 0.483 nan 8.270 nan 0.000 0.462 203 K N -1.047 119.228 120.400 -0.209 0.000 2.412 203 K HA 0.164 4.484 4.320 0.000 0.000 0.202 203 K C -0.411 175.819 176.600 -0.616 0.000 1.102 203 K CA 0.132 56.158 56.287 -0.435 0.000 1.027 203 K CB 0.841 32.978 32.500 -0.605 0.000 0.931 203 K HN 0.156 nan 8.250 nan 0.000 0.557 204 H N -1.707 117.370 119.070 0.011 0.000 2.928 204 H HA 0.153 4.709 4.556 0.000 0.000 0.371 204 H C 0.287 175.619 175.328 0.007 0.000 1.186 204 H CA -0.708 55.350 56.048 0.018 0.000 1.134 204 H CB 1.943 31.697 29.762 -0.014 0.000 1.824 204 H HN -0.078 nan 8.280 nan 0.000 0.554 205 S N 0.663 116.452 115.700 0.148 0.000 2.524 205 S HA 0.200 4.670 4.470 0.000 0.000 0.215 205 S C -0.057 174.551 174.600 0.012 0.000 0.986 205 S CA -0.036 58.208 58.200 0.072 0.000 0.911 205 S CB 0.350 63.603 63.200 0.088 0.000 0.805 205 S HN 0.185 nan 8.310 nan 0.000 0.501 206 L N 2.179 123.389 121.223 -0.022 0.000 2.362 206 L HA 0.691 5.031 4.340 0.000 0.000 0.275 206 L C -1.021 175.757 176.870 -0.153 0.000 0.998 206 L CA -0.973 53.780 54.840 -0.144 0.000 0.820 206 L CB 1.904 43.779 42.059 -0.306 0.000 1.270 206 L HN 0.083 nan 8.230 nan 0.000 0.415 207 V N 4.973 124.789 119.914 -0.164 0.000 2.638 207 V HA 0.515 4.636 4.120 0.000 0.000 0.306 207 V C -0.195 175.769 176.094 -0.218 0.000 1.052 207 V CA -0.671 61.522 62.300 -0.178 0.000 0.885 207 V CB 2.307 34.050 31.823 -0.133 0.000 0.999 207 V HN 0.517 nan 8.190 nan 0.000 0.424 208 L N 3.242 124.317 121.223 -0.245 0.000 2.334 208 L HA 0.549 4.889 4.340 0.000 0.000 0.275 208 L C -1.232 175.630 176.870 -0.013 0.000 1.036 208 L CA -0.399 54.293 54.840 -0.246 0.000 0.807 208 L CB 1.840 43.611 42.059 -0.479 0.000 1.231 208 L HN 0.590 nan 8.230 nan 0.000 0.438 209 W N 3.175 124.307 121.300 -0.279 0.000 2.338 209 W HA 0.391 5.051 4.660 0.000 0.000 0.315 209 W C -2.219 174.135 176.519 -0.276 0.000 1.005 209 W CA -3.082 54.081 57.345 -0.304 0.000 1.380 209 W CB 0.542 29.797 29.460 -0.341 0.000 1.235 209 W HN 0.140 nan 8.180 nan 0.000 0.409 210 P HA -0.081 nan 4.420 nan 0.000 0.263 210 P C 0.044 177.043 177.300 -0.502 0.000 1.175 210 P CA 0.809 63.519 63.100 -0.650 0.000 0.761 210 P CB 0.082 31.128 31.700 -1.090 0.000 0.794 211 F N -1.584 118.338 119.950 -0.047 0.000 3.069 211 F HA -0.315 4.212 4.527 0.000 0.000 0.285 211 F C 1.064 177.019 175.800 0.257 0.000 0.827 211 F CA 0.962 58.984 58.000 0.036 0.000 1.108 211 F CB -2.213 36.796 39.000 0.014 0.000 1.252 211 F HN 0.607 nan 8.300 nan 0.000 0.483 212 H N -1.524 117.657 119.070 0.185 0.000 1.997 212 H HA 0.570 5.126 4.556 0.000 0.000 0.148 212 H C 1.268 176.606 175.328 0.016 0.000 1.058 212 H CA 0.402 56.528 56.048 0.129 0.000 1.092 212 H CB 1.309 31.239 29.762 0.280 0.000 0.873 212 H HN 0.223 nan 8.280 nan 0.000 0.301 213 G N 0.729 109.711 108.800 0.303 0.000 2.392 213 G HA2 0.340 4.300 3.960 0.000 0.000 0.260 213 G HA3 0.340 4.300 3.960 0.000 0.000 0.260 213 G C -1.947 172.926 174.900 -0.045 0.000 1.226 213 G CA 0.076 45.256 45.100 0.134 0.000 0.913 213 G HN 0.412 nan 8.290 nan 0.000 0.483 214 V N -0.736 119.089 119.914 -0.148 0.000 3.102 214 V HA 0.922 5.043 4.120 0.000 0.000 0.312 214 V C -1.711 174.236 176.094 -0.244 0.000 1.135 214 V CA -0.997 61.164 62.300 -0.233 0.000 1.022 214 V CB 2.027 33.663 31.823 -0.312 0.000 1.056 214 V HN 0.739 nan 8.190 nan 0.000 0.436 215 F N 2.125 121.817 119.950 -0.431 0.000 2.547 215 F HA 0.870 5.397 4.527 0.000 0.000 0.316 215 F C 0.516 176.141 175.800 -0.290 0.000 1.121 215 F CA -0.045 57.712 58.000 -0.405 0.000 0.911 215 F CB 2.427 41.096 39.000 -0.552 0.000 1.179 215 F HN 0.710 nan 8.300 nan 0.000 0.443 216 G N 0.782 109.516 108.800 -0.109 0.000 2.574 216 G HA2 0.558 4.519 3.960 0.000 0.000 0.299 216 G HA3 0.558 4.519 3.960 0.000 0.000 0.299 216 G C -1.744 173.138 174.900 -0.030 0.000 1.298 216 G CA -0.794 44.261 45.100 -0.076 0.000 0.952 216 G HN 0.589 nan 8.290 nan 0.000 0.477 217 S N -1.070 114.628 115.700 -0.004 0.000 2.542 217 S HA 0.921 5.391 4.470 0.000 0.000 0.293 217 S C 0.054 174.687 174.600 0.054 0.000 1.089 217 S CA 0.163 58.371 58.200 0.015 0.000 0.961 217 S CB 1.624 64.826 63.200 0.004 0.000 1.062 217 S HN 1.727 nan 8.310 nan 0.000 0.483 218 G N 2.525 111.374 108.800 0.082 0.000 2.559 218 G HA2 0.507 4.467 3.960 0.000 0.000 0.291 218 G HA3 0.507 4.467 3.960 0.000 0.000 0.291 218 G C -2.875 172.094 174.900 0.114 0.000 1.424 218 G CA -0.859 44.300 45.100 0.098 0.000 0.786 218 G HN 0.404 nan 8.290 nan 0.000 0.485 219 P HA 0.086 nan 4.420 nan 0.000 0.220 219 P C 0.967 178.336 177.300 0.115 0.000 1.152 219 P CA 1.559 64.718 63.100 0.098 0.000 0.812 219 P CB 0.198 31.942 31.700 0.073 0.000 0.792 220 T N -4.893 109.735 114.554 0.123 0.000 2.865 220 T HA 0.363 4.713 4.350 0.000 0.000 0.294 220 T C 0.760 175.563 174.700 0.173 0.000 1.119 220 T CA -0.814 61.371 62.100 0.143 0.000 1.007 220 T CB 0.715 69.643 68.868 0.100 0.000 1.225 220 T HN -0.311 nan 8.240 nan 0.000 0.515 221 L N 0.938 122.280 121.223 0.199 0.000 2.012 221 L HA -0.006 4.335 4.340 0.000 0.000 0.210 221 L C 2.191 179.182 176.870 0.201 0.000 1.073 221 L CA 1.911 56.874 54.840 0.206 0.000 0.748 221 L CB -1.407 40.772 42.059 0.201 0.000 0.891 221 L HN 0.767 nan 8.230 nan 0.000 0.431 222 D N -0.734 119.758 120.400 0.154 0.000 2.117 222 D HA -0.150 4.490 4.640 0.000 0.000 0.197 222 D C 2.133 178.550 176.300 0.196 0.000 0.987 222 D CA 0.961 55.048 54.000 0.144 0.000 0.829 222 D CB 0.106 40.956 40.800 0.083 0.000 0.961 222 D HN 0.414 nan 8.370 nan 0.000 0.460 223 E N 0.105 120.401 120.200 0.160 0.000 2.106 223 E HA -0.085 4.265 4.350 0.000 0.000 0.192 223 E C 2.078 178.781 176.600 0.172 0.000 0.984 223 E CA 0.907 57.400 56.400 0.154 0.000 0.806 223 E CB -0.419 29.353 29.700 0.119 0.000 0.750 223 E HN 0.268 nan 8.360 nan 0.000 0.458 224 T N 1.548 116.209 114.554 0.178 0.000 2.708 224 T HA -0.138 4.212 4.350 0.000 0.000 0.266 224 T C 1.633 176.447 174.700 0.189 0.000 1.037 224 T CA 1.092 63.286 62.100 0.156 0.000 1.146 224 T CB -0.513 68.447 68.868 0.154 0.000 0.865 224 T HN 0.158 nan 8.240 nan 0.000 0.435 225 F N 1.988 122.010 119.950 0.120 0.000 2.095 225 F HA -0.028 4.499 4.527 0.000 0.000 0.298 225 F C 2.435 178.335 175.800 0.168 0.000 1.104 225 F CA 1.444 59.541 58.000 0.163 0.000 1.232 225 F CB -0.618 38.480 39.000 0.163 0.000 0.987 225 F HN 0.199 nan 8.300 nan 0.000 0.475 226 G N 0.260 109.312 108.800 0.421 0.000 2.448 226 G HA2 -0.267 3.693 3.960 0.000 0.000 0.219 226 G HA3 -0.267 3.693 3.960 0.000 0.000 0.219 226 G C 1.503 176.508 174.900 0.175 0.000 1.127 226 G CA 0.917 46.201 45.100 0.306 0.000 0.766 226 G HN 0.442 nan 8.290 nan 0.000 0.552 227 L N 0.558 121.860 121.223 0.131 0.000 2.027 227 L HA 0.146 4.486 4.340 0.000 0.000 0.206 227 L C 2.606 179.474 176.870 -0.004 0.000 1.074 227 L CA 1.366 56.267 54.840 0.101 0.000 0.745 227 L CB -0.378 41.730 42.059 0.081 0.000 0.898 227 L HN 0.232 nan 8.230 nan 0.000 0.433 228 I N -0.302 120.205 120.570 -0.105 0.000 2.252 228 I HA -0.244 3.927 4.170 0.000 0.000 0.245 228 I C 2.158 178.119 176.117 -0.259 0.000 1.102 228 I CA 1.503 62.636 61.300 -0.278 0.000 1.385 228 I CB -0.492 37.261 38.000 -0.412 0.000 1.064 228 I HN 0.331 nan 8.210 nan 0.000 0.414 229 D N 0.596 120.925 120.400 -0.118 0.000 2.144 229 D HA -0.158 4.482 4.640 0.000 0.000 0.199 229 D C 2.100 178.465 176.300 0.109 0.000 0.984 229 D CA 1.498 55.557 54.000 0.098 0.000 0.834 229 D CB 0.052 41.003 40.800 0.253 0.000 0.955 229 D HN 0.185 nan 8.370 nan 0.000 0.465 230 T N -0.300 114.329 114.554 0.126 0.000 2.708 230 T HA -0.102 4.248 4.350 0.000 0.000 0.266 230 T C 1.961 176.787 174.700 0.210 0.000 1.037 230 T CA 1.669 63.882 62.100 0.188 0.000 1.146 230 T CB -0.537 68.486 68.868 0.259 0.000 0.865 230 T HN 0.237 nan 8.240 nan 0.000 0.435 231 A N 1.443 124.346 122.820 0.139 0.000 1.908 231 A HA -0.144 4.176 4.320 0.000 0.000 0.218 231 A C 2.188 179.770 177.584 -0.004 0.000 1.181 231 A CA 2.057 54.107 52.037 0.022 0.000 0.627 231 A CB -0.580 18.214 19.000 -0.342 0.000 0.818 231 A HN 0.504 nan 8.150 nan 0.000 0.445 232 E N -0.029 120.121 120.200 -0.083 0.000 2.208 232 E HA -0.147 4.204 4.350 0.000 0.000 0.193 232 E C 1.861 178.494 176.600 0.056 0.000 0.988 232 E CA 1.496 57.850 56.400 -0.076 0.000 0.828 232 E CB -0.099 29.443 29.700 -0.264 0.000 0.763 232 E HN 0.442 nan 8.360 nan 0.000 0.478 233 K N -0.050 120.411 120.400 0.101 0.000 2.103 233 K HA 0.023 4.343 4.320 0.000 0.000 0.204 233 K C 2.151 178.804 176.600 0.088 0.000 1.052 233 K CA 1.562 57.916 56.287 0.112 0.000 0.945 233 K CB -0.846 31.726 32.500 0.120 0.000 0.722 233 K HN 0.083 nan 8.250 nan 0.000 0.443 234 S N -0.383 115.382 115.700 0.108 0.000 2.356 234 S HA -0.063 4.407 4.470 0.000 0.000 0.223 234 S C 1.966 176.608 174.600 0.070 0.000 1.032 234 S CA 1.304 59.566 58.200 0.104 0.000 1.005 234 S CB -0.590 62.721 63.200 0.184 0.000 0.867 234 S HN 0.454 nan 8.310 nan 0.000 0.449 235 A N 0.996 123.864 122.820 0.080 0.000 1.908 235 A HA -0.196 4.124 4.320 0.000 0.000 0.218 235 A C 2.172 179.784 177.584 0.048 0.000 1.181 235 A CA 1.957 54.037 52.037 0.072 0.000 0.627 235 A CB -1.042 18.009 19.000 0.085 0.000 0.818 235 A HN 0.740 nan 8.150 nan 0.000 0.445 236 Q N -0.301 119.532 119.800 0.054 0.000 2.135 236 Q HA -0.146 4.195 4.340 0.000 0.000 0.204 236 Q C 1.958 177.965 176.000 0.012 0.000 0.981 236 Q CA 1.995 57.827 55.803 0.048 0.000 0.856 236 Q CB -0.226 28.554 28.738 0.071 0.000 0.902 236 Q HN 0.427 nan 8.270 nan 0.000 0.425 237 V N 1.015 120.929 119.914 -0.001 0.000 2.295 237 V HA -0.287 3.834 4.120 0.000 0.000 0.246 237 V C 2.356 178.378 176.094 -0.120 0.000 1.049 237 V CA 1.623 63.899 62.300 -0.040 0.000 1.024 237 V CB -0.537 31.270 31.823 -0.027 0.000 0.648 237 V HN 0.398 nan 8.190 nan 0.000 0.447 238 L N -0.392 120.739 121.223 -0.153 0.000 2.042 238 L HA -0.176 4.164 4.340 0.000 0.000 0.210 238 L C 2.477 179.127 176.870 -0.367 0.000 1.076 238 L CA 1.239 55.845 54.840 -0.389 0.000 0.749 238 L CB -0.813 41.077 42.059 -0.282 0.000 0.893 238 L HN 0.196 nan 8.230 nan 0.000 0.432 239 V N -0.093 119.770 119.914 -0.085 0.000 2.490 239 V HA -0.287 3.833 4.120 0.000 0.000 0.250 239 V C 2.463 178.551 176.094 -0.010 0.000 1.061 239 V CA 1.764 64.080 62.300 0.026 0.000 1.064 239 V CB -0.540 31.325 31.823 0.070 0.000 0.670 239 V HN 0.427 nan 8.190 nan 0.000 0.461 240 K N -0.469 119.902 120.400 -0.048 0.000 2.062 240 K HA -0.079 4.241 4.320 0.000 0.000 0.205 240 K C 2.059 178.622 176.600 -0.061 0.000 1.051 240 K CA 1.137 57.404 56.287 -0.034 0.000 0.941 240 K CB -0.315 32.167 32.500 -0.029 0.000 0.719 240 K HN 0.303 nan 8.250 nan 0.000 0.440 241 V N 0.725 120.546 119.914 -0.155 0.000 2.295 241 V HA -0.259 3.861 4.120 0.000 0.000 0.246 241 V C 1.874 177.908 176.094 -0.101 0.000 1.049 241 V CA 1.661 63.858 62.300 -0.171 0.000 1.024 241 V CB -0.596 31.054 31.823 -0.289 0.000 0.648 241 V HN 0.303 nan 8.190 nan 0.000 0.447 242 Y N 0.222 120.522 120.300 0.001 0.000 2.224 242 Y HA -0.195 4.355 4.550 0.000 0.000 0.289 242 Y C 2.762 178.663 175.900 0.001 0.000 1.146 242 Y CA 1.035 59.133 58.100 -0.003 0.000 1.182 242 Y CB -0.307 38.149 38.460 -0.007 0.000 0.983 242 Y HN 0.195 nan 8.280 nan 0.000 0.524 243 S N -0.144 115.633 115.700 0.129 0.000 2.474 243 S HA -0.103 4.368 4.470 0.000 0.000 0.235 243 S C 1.519 176.151 174.600 0.052 0.000 0.997 243 S CA 0.935 59.181 58.200 0.076 0.000 0.949 243 S CB -0.202 63.028 63.200 0.049 0.000 0.766 243 S HN 0.441 nan 8.310 nan 0.000 0.517 244 M N 0.231 119.857 119.600 0.043 0.000 2.431 244 M HA 0.211 4.691 4.480 0.000 0.000 0.237 244 M C 1.390 177.714 176.300 0.039 0.000 1.130 244 M CA 0.283 55.600 55.300 0.029 0.000 1.002 244 M CB 0.562 33.168 32.600 0.010 0.000 1.524 244 M HN 0.470 nan 8.290 nan 0.000 0.482 245 G N 0.184 109.023 108.800 0.064 0.000 2.192 245 G HA2 -0.029 3.931 3.960 0.000 0.000 0.193 245 G HA3 -0.029 3.931 3.960 0.000 0.000 0.193 245 G C 0.355 175.309 174.900 0.090 0.000 0.999 245 G CA -0.340 44.797 45.100 0.063 0.000 0.659 245 G HN 0.879 nan 8.290 nan 0.000 0.503 246 G N -0.800 108.077 108.800 0.129 0.000 2.555 246 G HA2 0.275 4.235 3.960 0.000 0.000 0.686 246 G HA3 0.275 4.235 3.960 0.000 0.000 0.686 246 G C -0.092 174.864 174.900 0.094 0.000 1.275 246 G CA -0.121 45.089 45.100 0.184 0.000 0.871 246 G HN 1.014 nan 8.290 nan 0.000 0.603 247 M N 1.041 120.703 119.600 0.103 0.000 2.269 247 M HA 0.172 4.652 4.480 0.000 0.000 0.350 247 M C 1.664 177.988 176.300 0.041 0.000 1.429 247 M CA 0.652 55.980 55.300 0.046 0.000 1.063 247 M CB 0.818 33.451 32.600 0.055 0.000 1.841 247 M HN 0.711 nan 8.290 nan 0.000 0.455 248 K N 2.983 123.398 120.400 0.024 0.000 2.352 248 K HA 0.064 4.384 4.320 0.000 0.000 0.194 248 K C 0.077 176.689 176.600 0.019 0.000 1.038 248 K CA 0.502 56.802 56.287 0.022 0.000 1.023 248 K CB 0.675 33.185 32.500 0.018 0.000 0.840 248 K HN 0.732 nan 8.250 nan 0.000 0.519 249 Q N -0.173 119.637 119.800 0.017 0.000 2.534 249 Q HA 0.374 4.714 4.340 0.000 0.000 0.290 249 Q C -1.202 174.807 176.000 0.016 0.000 0.991 249 Q CA -0.762 55.051 55.803 0.017 0.000 0.783 249 Q CB 1.867 30.613 28.738 0.013 0.000 1.470 249 Q HN 0.018 nan 8.270 nan 0.000 0.406 250 T N -0.836 113.730 114.554 0.020 0.000 2.677 250 T HA 0.490 4.840 4.350 0.000 0.000 0.305 250 T C -1.151 173.565 174.700 0.026 0.000 1.569 250 T CA -0.708 61.405 62.100 0.022 0.000 0.984 250 T CB 0.963 69.850 68.868 0.032 0.000 1.629 250 T HN 0.551 nan 8.240 nan 0.000 0.494 251 I N 3.578 124.167 120.570 0.032 0.000 2.517 251 I HA 0.255 4.425 4.170 0.000 0.000 0.285 251 I C 1.214 177.357 176.117 0.044 0.000 1.106 251 I CA -0.197 61.122 61.300 0.032 0.000 1.402 251 I CB 0.928 38.946 38.000 0.031 0.000 1.399 251 I HN 0.669 nan 8.210 nan 0.000 0.535 252 S N 6.648 122.369 115.700 0.036 0.000 2.669 252 S HA 0.294 4.764 4.470 0.000 0.000 0.270 252 S C 1.189 175.817 174.600 0.048 0.000 1.225 252 S CA -0.674 57.550 58.200 0.041 0.000 0.991 252 S CB 1.690 64.908 63.200 0.030 0.000 0.987 252 S HN 0.713 nan 8.310 nan 0.000 0.552 253 R N 0.527 121.060 120.500 0.055 0.000 2.083 253 R HA -0.173 4.167 4.340 0.000 0.000 0.237 253 R C 2.230 178.551 176.300 0.036 0.000 1.137 253 R CA 2.068 58.205 56.100 0.061 0.000 0.951 253 R CB -0.690 29.648 30.300 0.063 0.000 0.851 253 R HN 0.958 nan 8.270 nan 0.000 0.434 254 E N 0.315 120.531 120.200 0.027 0.000 2.058 254 E HA -0.229 4.121 4.350 0.000 0.000 0.194 254 E C 1.695 178.298 176.600 0.006 0.000 0.997 254 E CA 1.712 58.121 56.400 0.015 0.000 0.801 254 E CB 0.056 29.764 29.700 0.015 0.000 0.746 254 E HN 0.466 nan 8.360 nan 0.000 0.450 255 E N 0.278 120.482 120.200 0.007 0.000 2.072 255 E HA -0.173 4.177 4.350 0.000 0.000 0.191 255 E C 2.307 178.894 176.600 -0.023 0.000 0.985 255 E CA 0.948 57.346 56.400 -0.002 0.000 0.801 255 E CB -0.064 29.638 29.700 0.003 0.000 0.750 255 E HN 0.308 nan 8.360 nan 0.000 0.452 256 L N 0.618 121.823 121.223 -0.029 0.000 2.042 256 L HA -0.226 4.114 4.340 0.000 0.000 0.210 256 L C 2.423 179.230 176.870 -0.105 0.000 1.076 256 L CA 1.063 55.847 54.840 -0.093 0.000 0.749 256 L CB -0.390 41.631 42.059 -0.063 0.000 0.893 256 L HN 0.171 nan 8.230 nan 0.000 0.432 257 I N -0.285 120.255 120.570 -0.049 0.000 2.252 257 I HA -0.264 3.906 4.170 0.000 0.000 0.245 257 I C 2.785 178.884 176.117 -0.031 0.000 1.102 257 I CA 1.173 62.450 61.300 -0.038 0.000 1.385 257 I CB -0.444 37.550 38.000 -0.009 0.000 1.064 257 I HN 0.182 nan 8.210 nan 0.000 0.414 258 A N 0.510 123.319 122.820 -0.018 0.000 1.933 258 A HA -0.220 4.100 4.320 0.000 0.000 0.218 258 A C 2.255 179.842 177.584 0.005 0.000 1.175 258 A CA 1.580 53.611 52.037 -0.009 0.000 0.628 258 A CB -0.791 18.207 19.000 -0.003 0.000 0.814 258 A HN 0.388 nan 8.150 nan 0.000 0.444 259 L N -0.014 121.211 121.223 0.004 0.000 2.017 259 L HA -0.014 4.326 4.340 0.000 0.000 0.208 259 L C 2.430 179.346 176.870 0.077 0.000 1.073 259 L CA 2.315 57.188 54.840 0.056 0.000 0.745 259 L CB -0.989 41.041 42.059 -0.047 0.000 0.894 259 L HN 0.299 nan 8.230 nan 0.000 0.432 260 G N -1.032 107.746 108.800 -0.037 0.000 2.422 260 G HA2 -0.244 3.717 3.960 0.000 0.000 0.218 260 G HA3 -0.244 3.717 3.960 0.000 0.000 0.218 260 G C 1.720 176.626 174.900 0.011 0.000 1.146 260 G CA 0.726 45.799 45.100 -0.044 0.000 0.769 260 G HN 0.350 nan 8.290 nan 0.000 0.547 261 K N -0.049 120.349 120.400 -0.003 0.000 2.026 261 K HA -0.082 4.238 4.320 0.000 0.000 0.208 261 K C 2.608 179.187 176.600 -0.036 0.000 1.048 261 K CA 1.239 57.517 56.287 -0.015 0.000 0.929 261 K CB -0.114 32.373 32.500 -0.022 0.000 0.713 261 K HN 0.155 nan 8.250 nan 0.000 0.439 262 R N 0.403 120.874 120.500 -0.048 0.000 2.120 262 R HA -0.096 4.244 4.340 0.000 0.000 0.234 262 R C 1.252 177.332 176.300 -0.367 0.000 1.123 262 R CA 1.478 57.450 56.100 -0.213 0.000 0.975 262 R CB -0.230 29.908 30.300 -0.270 0.000 0.866 262 R HN 0.076 nan 8.270 nan 0.000 0.446 263 F N -0.163 119.751 119.950 -0.059 0.000 2.641 263 F HA 0.369 4.896 4.527 0.000 0.000 0.302 263 F C 1.184 176.956 175.800 -0.046 0.000 1.098 263 F CA 0.272 58.239 58.000 -0.054 0.000 1.318 263 F CB 0.596 39.555 39.000 -0.069 0.000 1.035 263 F HN 0.228 nan 8.300 nan 0.000 0.551 264 G N 1.707 110.537 108.800 0.050 0.000 2.350 264 G HA2 -0.201 3.759 3.960 0.000 0.000 0.298 264 G HA3 -0.201 3.759 3.960 0.000 0.000 0.298 264 G C -0.499 174.425 174.900 0.040 0.000 1.037 264 G CA 0.246 45.362 45.100 0.026 0.000 1.074 264 G HN 0.247 nan 8.290 nan 0.000 0.511 265 V N -0.017 119.918 119.914 0.034 0.000 2.789 265 V HA 0.844 4.965 4.120 0.000 0.000 0.311 265 V C 0.373 176.464 176.094 -0.005 0.000 1.073 265 V CA 0.061 62.371 62.300 0.016 0.000 0.921 265 V CB 2.443 34.271 31.823 0.008 0.000 1.009 265 V HN 0.892 nan 8.190 nan 0.000 0.426 266 T N 5.735 120.295 114.554 0.010 0.000 2.801 266 T HA 0.562 4.912 4.350 0.000 0.000 0.306 266 T C -2.590 172.133 174.700 0.039 0.000 1.020 266 T CA -1.736 60.374 62.100 0.017 0.000 0.948 266 T CB 1.201 70.087 68.868 0.028 0.000 0.962 266 T HN 0.441 nan 8.240 nan 0.000 0.465 267 P HA 0.164 nan 4.420 nan 0.000 0.268 267 P C 0.008 177.474 177.300 0.277 0.000 1.204 267 P CA -0.745 62.385 63.100 0.050 0.000 0.768 267 P CB 0.309 31.900 31.700 -0.181 0.000 0.842 268 L N 2.979 124.500 121.223 0.496 0.000 2.700 268 L HA -0.013 4.328 4.340 0.000 0.000 0.276 268 L C 1.502 178.556 176.870 0.307 0.000 1.200 268 L CA 0.530 55.587 54.840 0.361 0.000 0.951 268 L CB -0.446 41.819 42.059 0.343 0.000 1.226 268 L HN 0.575 nan 8.230 nan 0.000 0.489 269 A N 3.442 126.374 122.820 0.187 0.000 1.892 269 A HA -0.230 4.090 4.320 0.000 0.000 0.218 269 A C 2.189 179.849 177.584 0.126 0.000 1.188 269 A CA 2.181 54.304 52.037 0.143 0.000 0.631 269 A CB -1.038 18.020 19.000 0.095 0.000 0.822 269 A HN 1.001 nan 8.150 nan 0.000 0.447 270 S N 0.374 116.132 115.700 0.097 0.000 2.374 270 S HA -0.077 4.393 4.470 0.000 0.000 0.227 270 S C 2.053 176.684 174.600 0.052 0.000 1.037 270 S CA 1.543 59.781 58.200 0.063 0.000 1.024 270 S CB -0.783 62.443 63.200 0.043 0.000 0.861 270 S HN 0.992 nan 8.310 nan 0.000 0.456 271 A N 1.307 124.148 122.820 0.036 0.000 1.968 271 A HA 0.298 4.619 4.320 0.000 0.000 0.217 271 A C 2.233 179.907 177.584 0.150 0.000 1.169 271 A CA 0.785 52.799 52.037 -0.039 0.000 0.638 271 A CB -0.606 18.140 19.000 -0.424 0.000 0.812 271 A HN 0.503 nan 8.150 nan 0.000 0.446 272 L N -0.884 120.514 121.223 0.291 0.000 2.156 272 L HA -0.126 4.214 4.340 0.000 0.000 0.208 272 L C 2.967 179.929 176.870 0.154 0.000 1.095 272 L CA 1.109 56.121 54.840 0.287 0.000 0.770 272 L CB -0.486 41.721 42.059 0.247 0.000 0.914 272 L HN 0.467 nan 8.230 nan 0.000 0.439 273 A N -0.097 122.791 122.820 0.114 0.000 1.972 273 A HA -0.122 4.198 4.320 0.000 0.000 0.219 273 A C 1.246 178.869 177.584 0.064 0.000 1.169 273 A CA 0.665 52.748 52.037 0.076 0.000 0.635 273 A CB -0.396 18.640 19.000 0.060 0.000 0.810 273 A HN 0.218 nan 8.150 nan 0.000 0.446 274 L N 0.000 121.261 121.223 0.063 0.000 2.949 274 L HA 0.000 4.340 4.340 0.000 0.000 0.249 274 L CA 0.000 54.868 54.840 0.047 0.000 0.813 274 L CB 0.000 42.080 42.059 0.035 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502