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_Q 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 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.031 0.000 0.988 1 M CB 0.000 32.564 32.600 -0.061 0.000 1.302 2 Q N 3.009 122.814 119.800 0.008 0.000 2.315 2 Q HA 0.098 4.438 4.340 -0.000 0.000 0.289 2 Q C -0.640 175.425 176.000 0.108 0.000 1.044 2 Q CA 0.200 56.033 55.803 0.050 0.000 0.920 2 Q CB 0.563 29.341 28.738 0.068 0.000 1.214 2 Q HN 0.753 nan 8.270 nan 0.000 0.392 3 N N 3.848 122.578 118.700 0.050 0.000 2.518 3 N HA -0.051 4.689 4.740 -0.000 0.000 0.266 3 N C 0.984 176.428 175.510 -0.111 0.000 1.196 3 N CA 0.132 53.190 53.050 0.013 0.000 0.947 3 N CB 0.632 39.117 38.487 -0.004 0.000 1.098 3 N HN 0.845 nan 8.380 nan 0.000 0.450 4 I N 2.601 123.003 120.570 -0.280 0.000 2.399 4 I HA -0.320 3.850 4.170 -0.000 0.000 0.254 4 I C 2.015 177.635 176.117 -0.828 0.000 1.146 4 I CA 1.534 62.314 61.300 -0.867 0.000 1.412 4 I CB -0.115 37.306 38.000 -0.965 0.000 1.076 4 I HN 0.745 nan 8.210 nan 0.000 0.432 5 T N -1.844 112.428 114.554 -0.470 0.000 2.929 5 T HA -0.181 4.169 4.350 -0.000 0.000 0.271 5 T C 1.567 176.075 174.700 -0.321 0.000 1.085 5 T CA 0.890 62.797 62.100 -0.321 0.000 1.125 5 T CB -0.221 68.602 68.868 -0.076 0.000 0.874 5 T HN 0.370 nan 8.240 nan 0.000 0.494 6 Q N 1.830 121.450 119.800 -0.301 0.000 2.360 6 Q HA 0.244 4.584 4.340 -0.000 0.000 0.202 6 Q C 1.182 177.011 176.000 -0.286 0.000 0.915 6 Q CA 0.129 55.803 55.803 -0.215 0.000 0.943 6 Q CB 0.208 28.887 28.738 -0.098 0.000 1.064 6 Q HN 0.817 nan 8.270 nan 0.000 0.511 7 S N 0.294 115.641 115.700 -0.588 0.000 2.589 7 S HA 0.029 4.499 4.470 -0.000 0.000 0.265 7 S C 1.223 175.453 174.600 -0.616 0.000 1.342 7 S CA -0.654 57.085 58.200 -0.768 0.000 1.005 7 S CB 0.417 62.548 63.200 -1.781 0.000 0.909 7 S HN 0.565 nan 8.310 nan 0.000 0.555 8 W N 2.269 123.323 121.300 -0.409 0.000 2.363 8 W HA -0.170 4.489 4.660 -0.000 0.000 0.296 8 W C 1.386 177.795 176.519 -0.184 0.000 1.212 8 W CA 1.115 58.346 57.345 -0.189 0.000 1.260 8 W CB -1.101 28.357 29.460 -0.004 0.000 1.131 8 W HN 0.816 nan 8.180 nan 0.000 0.530 9 F N 0.708 119.976 119.950 -1.137 0.000 2.234 9 F HA 0.058 4.585 4.527 -0.000 0.000 0.296 9 F C 2.187 177.692 175.800 -0.491 0.000 1.089 9 F CA 0.886 58.233 58.000 -1.089 0.000 1.343 9 F CB -1.615 36.482 39.000 -1.505 0.000 1.040 9 F HN -0.248 nan 8.300 nan 0.000 0.498 10 V N 0.707 120.138 119.914 -0.804 0.000 2.427 10 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 10 V C 2.589 178.536 176.094 -0.244 0.000 1.051 10 V CA 1.694 63.755 62.300 -0.397 0.000 1.048 10 V CB -0.707 30.817 31.823 -0.499 0.000 0.666 10 V HN 0.349 nan 8.190 nan 0.000 0.456 11 Q N 0.310 119.950 119.800 -0.266 0.000 2.124 11 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 11 Q C 2.401 178.369 176.000 -0.053 0.000 0.977 11 Q CA 1.833 57.561 55.803 -0.125 0.000 0.850 11 Q CB -0.772 27.910 28.738 -0.093 0.000 0.901 11 Q HN 0.678 nan 8.270 nan 0.000 0.429 12 G N 0.440 109.234 108.800 -0.010 0.000 2.408 12 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.217 12 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.217 12 G C 1.460 176.372 174.900 0.019 0.000 1.150 12 G CA 0.504 45.644 45.100 0.066 0.000 0.776 12 G HN 0.164 nan 8.290 nan 0.000 0.542 13 M N 0.341 119.933 119.600 -0.014 0.000 2.117 13 M HA 0.063 4.543 4.480 -0.000 0.000 0.262 13 M C 2.631 178.885 176.300 -0.076 0.000 1.065 13 M CA 0.951 56.231 55.300 -0.034 0.000 1.114 13 M CB -0.892 31.694 32.600 -0.023 0.000 1.361 13 M HN 0.230 nan 8.290 nan 0.000 0.408 14 I N -0.039 120.491 120.570 -0.068 0.000 2.208 14 I HA -0.338 3.832 4.170 -0.000 0.000 0.245 14 I C 2.650 178.728 176.117 -0.065 0.000 1.097 14 I CA 1.331 62.590 61.300 -0.068 0.000 1.363 14 I CB -0.480 37.487 38.000 -0.055 0.000 1.051 14 I HN 0.341 nan 8.210 nan 0.000 0.413 15 K N 1.270 121.634 120.400 -0.060 0.000 2.002 15 K HA -0.212 4.108 4.320 -0.000 0.000 0.209 15 K C 2.228 178.759 176.600 -0.115 0.000 1.048 15 K CA 1.694 57.934 56.287 -0.078 0.000 0.930 15 K CB -0.146 32.310 32.500 -0.073 0.000 0.714 15 K HN 0.288 nan 8.250 nan 0.000 0.438 16 A N 0.794 123.558 122.820 -0.093 0.000 1.877 16 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 16 A C 2.226 179.821 177.584 0.019 0.000 1.186 16 A CA 2.436 54.440 52.037 -0.055 0.000 0.620 16 A CB -1.237 17.803 19.000 0.066 0.000 0.822 16 A HN 0.662 nan 8.150 nan 0.000 0.443 17 T N -3.135 111.334 114.554 -0.142 0.000 2.821 17 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 17 T C 1.771 176.517 174.700 0.076 0.000 1.046 17 T CA 1.999 63.911 62.100 -0.312 0.000 1.139 17 T CB -0.937 67.482 68.868 -0.748 0.000 0.871 17 T HN 0.338 nan 8.240 nan 0.000 0.454 18 T N 1.919 116.506 114.554 0.054 0.000 2.812 18 T HA -0.061 4.289 4.350 -0.000 0.000 0.264 18 T C 1.684 176.484 174.700 0.167 0.000 1.042 18 T CA 1.322 63.513 62.100 0.151 0.000 1.140 18 T CB -0.533 68.375 68.868 0.067 0.000 0.870 18 T HN 0.366 nan 8.240 nan 0.000 0.445 19 D N 1.522 121.947 120.400 0.042 0.000 2.123 19 D HA -0.017 4.623 4.640 -0.000 0.000 0.196 19 D C 2.321 178.680 176.300 0.098 0.000 0.992 19 D CA 1.264 55.246 54.000 -0.030 0.000 0.833 19 D CB -0.448 40.131 40.800 -0.368 0.000 0.954 19 D HN 0.407 nan 8.370 nan 0.000 0.455 20 A N 0.800 123.823 122.820 0.338 0.000 1.930 20 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 20 A C 2.117 179.789 177.584 0.147 0.000 1.175 20 A CA 1.078 53.300 52.037 0.308 0.000 0.627 20 A CB -1.092 18.326 19.000 0.697 0.000 0.815 20 A HN 0.503 nan 8.150 nan 0.000 0.443 21 W N 0.899 122.290 121.300 0.152 0.000 2.354 21 W HA -0.190 4.470 4.660 -0.000 0.000 0.315 21 W C 1.462 177.956 176.519 -0.041 0.000 1.206 21 W CA 1.751 59.142 57.345 0.078 0.000 1.290 21 W CB -0.555 28.981 29.460 0.127 0.000 1.152 21 W HN 0.283 nan 8.180 nan 0.000 0.489 22 L N 1.288 122.308 121.223 -0.338 0.000 2.191 22 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 22 L C 2.597 179.179 176.870 -0.480 0.000 1.103 22 L CA 1.176 55.748 54.840 -0.446 0.000 0.769 22 L CB -0.807 41.153 42.059 -0.165 0.000 0.908 22 L HN -0.157 nan 8.230 nan 0.000 0.438 23 K N 0.314 120.378 120.400 -0.561 0.000 2.362 23 K HA -0.013 4.307 4.320 -0.000 0.000 0.200 23 K C 1.370 177.576 176.600 -0.657 0.000 1.046 23 K CA 0.947 56.745 56.287 -0.815 0.000 0.952 23 K CB -0.299 31.106 32.500 -1.825 0.000 0.753 23 K HN 0.434 nan 8.250 nan 0.000 0.466 24 G N 0.413 108.892 108.800 -0.535 0.000 2.149 24 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.235 24 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.235 24 G C 0.157 175.059 174.900 0.003 0.000 1.018 24 G CA 0.100 45.012 45.100 -0.314 0.000 0.728 24 G HN 0.221 nan 8.290 nan 0.000 0.508 25 W N 0.515 121.746 121.300 -0.116 0.000 3.220 25 W HA 0.396 5.056 4.660 -0.000 0.000 0.328 25 W C 0.315 176.727 176.519 -0.177 0.000 1.205 25 W CA -0.256 57.027 57.345 -0.103 0.000 1.773 25 W CB 0.298 29.695 29.460 -0.106 0.000 1.086 25 W HN 0.282 nan 8.180 nan 0.000 0.622 26 D N 1.749 122.167 120.400 0.030 0.000 2.772 26 D HA -0.013 4.627 4.640 -0.000 0.000 0.326 26 D C 0.232 176.526 176.300 -0.009 0.000 1.207 26 D CA 0.066 53.957 54.000 -0.181 0.000 0.777 26 D CB 0.942 41.518 40.800 -0.373 0.000 1.169 26 D HN 0.061 nan 8.370 nan 0.000 0.506 27 E N 1.147 121.348 120.200 0.001 0.000 2.437 27 E HA 0.023 4.373 4.350 -0.000 0.000 0.263 27 E C 0.841 177.318 176.600 -0.205 0.000 1.030 27 E CA -0.016 56.403 56.400 0.031 0.000 0.934 27 E CB 1.789 31.506 29.700 0.027 0.000 0.943 27 E HN 0.278 nan 8.360 nan 0.000 0.444 28 R N 1.663 121.900 120.500 -0.439 0.000 3.772 28 R HA -0.305 4.035 4.340 -0.000 0.000 0.480 28 R C 0.972 176.609 176.300 -1.105 0.000 0.241 28 R CA 2.365 57.841 56.100 -1.039 0.000 1.508 28 R CB -1.347 28.680 30.300 -0.454 0.000 0.956 28 R HN 0.951 nan 8.270 nan 0.000 0.583 29 N N 0.941 119.320 118.700 -0.535 0.000 2.238 29 N HA 0.092 4.832 4.740 -0.000 0.000 0.222 29 N C 0.125 175.499 175.510 -0.228 0.000 1.133 29 N CA 0.578 53.503 53.050 -0.207 0.000 0.854 29 N CB 0.691 39.205 38.487 0.044 0.000 1.041 29 N HN 0.534 nan 8.380 nan 0.000 0.510 30 G N 0.042 108.622 108.800 -0.366 0.000 2.340 30 G HA2 0.427 4.387 3.960 -0.000 0.000 0.245 30 G HA3 0.427 4.387 3.960 -0.000 0.000 0.245 30 G C 0.590 174.928 174.900 -0.937 0.000 1.294 30 G CA 0.481 45.187 45.100 -0.658 0.000 0.896 30 G HN 0.576 nan 8.290 nan 0.000 0.522 31 G N 1.645 109.944 108.800 -0.835 0.000 2.707 31 G HA2 0.304 4.264 3.960 -0.000 0.000 0.686 31 G HA3 0.304 4.264 3.960 -0.000 0.000 0.686 31 G C -0.701 174.100 174.900 -0.165 0.000 1.315 31 G CA -0.237 44.426 45.100 -0.728 0.000 0.832 31 G HN 1.996 nan 8.290 nan 0.000 0.573 32 N N -1.283 117.517 118.700 0.168 0.000 2.745 32 N HA 0.708 5.448 4.740 -0.000 0.000 0.256 32 N C -1.267 174.435 175.510 0.319 0.000 1.268 32 N CA -0.943 52.295 53.050 0.315 0.000 0.887 32 N CB 1.808 40.402 38.487 0.178 0.000 1.575 32 N HN 0.937 nan 8.380 nan 0.000 0.496 33 L N 0.572 121.894 121.223 0.166 0.000 2.455 33 L HA 0.821 5.161 4.340 -0.000 0.000 0.264 33 L C -1.262 175.648 176.870 0.067 0.000 0.968 33 L CA -0.437 54.512 54.840 0.182 0.000 0.827 33 L CB 2.209 44.328 42.059 0.100 0.000 1.317 33 L HN 1.027 nan 8.230 nan 0.000 0.407 34 T N 1.782 116.479 114.554 0.238 0.000 2.921 34 T HA 0.599 4.949 4.350 -0.000 0.000 0.297 34 T C -1.180 173.815 174.700 0.491 0.000 1.013 34 T CA -0.652 61.627 62.100 0.297 0.000 0.990 34 T CB 1.972 71.022 68.868 0.303 0.000 1.023 34 T HN 0.396 nan 8.240 nan 0.000 0.447 35 L N 2.115 123.574 121.223 0.394 0.000 2.376 35 L HA 0.680 5.019 4.340 -0.000 0.000 0.275 35 L C -0.017 176.975 176.870 0.203 0.000 0.987 35 L CA -0.855 54.184 54.840 0.333 0.000 0.828 35 L CB 1.872 44.059 42.059 0.213 0.000 1.249 35 L HN 0.887 nan 8.230 nan 0.000 0.409 36 R N 4.435 124.970 120.500 0.058 0.000 2.442 36 R HA 0.598 4.938 4.340 -0.000 0.000 0.291 36 R C -1.163 174.955 176.300 -0.303 0.000 1.069 36 R CA -0.103 55.694 56.100 -0.505 0.000 1.022 36 R CB 0.433 30.429 30.300 -0.507 0.000 0.976 36 R HN 0.830 nan 8.270 nan 0.000 0.443 37 L N 1.984 122.956 121.223 -0.418 0.000 2.235 37 L HA 0.517 4.857 4.340 -0.000 0.000 0.260 37 L C -0.417 176.328 176.870 -0.209 0.000 1.025 37 L CA -1.223 53.469 54.840 -0.246 0.000 0.836 37 L CB 1.792 43.614 42.059 -0.395 0.000 1.395 37 L HN 0.622 nan 8.230 nan 0.000 0.443 38 D N -1.048 119.290 120.400 -0.102 0.000 2.392 38 D HA 0.165 4.805 4.640 -0.000 0.000 0.246 38 D C 0.101 176.376 176.300 -0.041 0.000 1.013 38 D CA -0.470 53.494 54.000 -0.060 0.000 0.993 38 D CB 1.473 42.281 40.800 0.012 0.000 1.219 38 D HN 0.391 nan 8.370 nan 0.000 0.538 39 D N 0.364 120.760 120.400 -0.007 0.000 2.117 39 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 39 D C 1.718 178.064 176.300 0.078 0.000 0.987 39 D CA 1.084 55.107 54.000 0.039 0.000 0.829 39 D CB 0.040 40.868 40.800 0.047 0.000 0.961 39 D HN 0.414 nan 8.370 nan 0.000 0.460 40 A N 1.494 124.359 122.820 0.074 0.000 1.940 40 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 40 A C 1.826 179.512 177.584 0.169 0.000 1.176 40 A CA 1.680 53.778 52.037 0.102 0.000 0.631 40 A CB -0.365 18.686 19.000 0.085 0.000 0.814 40 A HN 0.070 nan 8.150 nan 0.000 0.446 41 D N 0.159 120.671 120.400 0.187 0.000 2.123 41 D HA -0.169 4.471 4.640 -0.000 0.000 0.196 41 D C 1.792 178.271 176.300 0.299 0.000 0.992 41 D CA 1.938 56.116 54.000 0.296 0.000 0.833 41 D CB -0.339 40.516 40.800 0.091 0.000 0.954 41 D HN 0.777 nan 8.370 nan 0.000 0.455 42 I N -2.758 117.912 120.570 0.166 0.000 3.860 42 I HA 0.309 4.479 4.170 -0.000 0.000 0.319 42 I C 2.106 178.454 176.117 0.384 0.000 1.279 42 I CA -0.035 61.463 61.300 0.330 0.000 1.220 42 I CB 0.137 38.263 38.000 0.210 0.000 1.027 42 I HN -0.228 nan 8.210 nan 0.000 0.428 43 A N 2.811 125.792 122.820 0.268 0.000 1.892 43 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 43 A C 0.260 177.882 177.584 0.062 0.000 1.188 43 A CA 1.984 54.141 52.037 0.200 0.000 0.631 43 A CB -2.074 16.981 19.000 0.092 0.000 0.822 43 A HN 0.427 nan 8.150 nan 0.000 0.447 44 P HA -0.093 nan 4.420 nan 0.000 0.225 44 P C 0.021 177.008 177.300 -0.521 0.000 1.148 44 P CA 0.920 63.785 63.100 -0.391 0.000 0.779 44 P CB -0.146 31.147 31.700 -0.678 0.000 0.780 45 Y N -3.207 117.054 120.300 -0.065 0.000 2.658 45 Y HA 0.156 4.706 4.550 -0.000 0.000 0.276 45 Y C 1.701 177.183 175.900 -0.696 0.000 1.167 45 Y CA -0.265 57.679 58.100 -0.259 0.000 1.230 45 Y CB -0.764 37.592 38.460 -0.173 0.000 1.144 45 Y HN 0.017 nan 8.280 nan 0.000 0.529 46 H N 0.003 118.640 119.070 -0.721 0.000 2.426 46 H HA -0.170 4.386 4.556 -0.000 0.000 0.298 46 H C 1.371 176.418 175.328 -0.469 0.000 1.107 46 H CA 1.875 57.409 56.048 -0.856 0.000 1.298 46 H CB -0.047 29.512 29.762 -0.338 0.000 1.377 46 H HN 0.320 nan 8.280 nan 0.000 0.519 47 D N -0.245 120.066 120.400 -0.148 0.000 2.265 47 D HA -0.118 4.522 4.640 -0.000 0.000 0.208 47 D C 0.943 177.230 176.300 -0.022 0.000 0.977 47 D CA 1.079 55.049 54.000 -0.050 0.000 0.871 47 D CB -0.346 40.441 40.800 -0.022 0.000 0.925 47 D HN 0.535 nan 8.370 nan 0.000 0.485 48 N N -0.894 117.757 118.700 -0.082 0.000 2.270 48 N HA 0.031 4.771 4.740 -0.000 0.000 0.198 48 N C -0.460 175.241 175.510 0.318 0.000 1.117 48 N CA -0.291 52.823 53.050 0.106 0.000 0.845 48 N CB 0.322 38.857 38.487 0.081 0.000 0.980 48 N HN -0.057 nan 8.380 nan 0.000 0.486 49 F N 1.631 121.608 119.950 0.045 0.000 2.467 49 F HA 0.168 4.695 4.527 -0.000 0.000 0.362 49 F C 1.137 176.962 175.800 0.041 0.000 1.090 49 F CA -1.322 56.683 58.000 0.009 0.000 1.202 49 F CB -0.362 38.597 39.000 -0.069 0.000 1.113 49 F HN 0.055 nan 8.300 nan 0.000 0.541 50 H N 2.646 121.893 119.070 0.295 0.000 2.948 50 H HA -0.019 4.537 4.556 -0.000 0.000 0.351 50 H C 1.174 176.591 175.328 0.147 0.000 1.079 50 H CA -0.048 56.100 56.048 0.166 0.000 1.407 50 H CB 0.866 30.687 29.762 0.099 0.000 1.373 50 H HN 0.446 nan 8.280 nan 0.000 0.605 51 Q N 1.620 121.572 119.800 0.254 0.000 2.084 51 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 51 Q C 0.614 176.694 176.000 0.132 0.000 0.978 51 Q CA 1.222 57.124 55.803 0.164 0.000 0.844 51 Q CB 0.010 28.821 28.738 0.122 0.000 0.898 51 Q HN 0.668 nan 8.270 nan 0.000 0.426 52 Q N 0.542 120.418 119.800 0.126 0.000 2.647 52 Q HA 0.342 4.682 4.340 -0.000 0.000 0.400 52 Q C -2.488 173.580 176.000 0.114 0.000 0.959 52 Q CA -2.345 53.514 55.803 0.093 0.000 1.079 52 Q CB -0.267 28.506 28.738 0.057 0.000 1.351 52 Q HN -0.065 nan 8.270 nan 0.000 0.411 53 P HA -0.086 nan 4.420 nan 0.000 0.257 53 P C -0.264 177.187 177.300 0.251 0.000 1.162 53 P CA 0.414 63.641 63.100 0.212 0.000 0.762 53 P CB 0.394 32.209 31.700 0.191 0.000 0.753 54 R N 2.406 122.998 120.500 0.153 0.000 2.570 54 R HA 0.101 4.441 4.340 -0.000 0.000 0.277 54 R C -0.010 176.351 176.300 0.101 0.000 1.039 54 R CA 0.254 56.413 56.100 0.099 0.000 1.065 54 R CB 0.008 30.318 30.300 0.017 0.000 0.964 54 R HN 0.477 nan 8.270 nan 0.000 0.428 55 Y N 3.790 124.027 120.300 -0.104 0.000 2.335 55 Y HA 0.484 5.034 4.550 -0.000 0.000 0.338 55 Y C -0.756 174.933 175.900 -0.353 0.000 0.977 55 Y CA -0.824 57.072 58.100 -0.340 0.000 1.114 55 Y CB 0.867 39.117 38.460 -0.350 0.000 1.182 55 Y HN 0.410 nan 8.280 nan 0.000 0.463 56 I N 9.013 128.794 120.570 -1.315 0.000 2.499 56 I HA 0.347 4.517 4.170 -0.000 0.000 0.288 56 I C -2.499 172.835 176.117 -1.305 0.000 1.048 56 I CA -2.341 58.323 61.300 -1.059 0.000 1.062 56 I CB 2.422 39.915 38.000 -0.844 0.000 1.238 56 I HN 0.481 nan 8.210 nan 0.000 0.426 57 P HA 0.097 nan 4.420 nan 0.000 0.271 57 P C -0.706 176.445 177.300 -0.249 0.000 1.216 57 P CA -0.429 62.442 63.100 -0.382 0.000 0.776 57 P CB 1.110 32.750 31.700 -0.101 0.000 0.881 58 L N 2.976 124.137 121.223 -0.103 0.000 2.417 58 L HA 0.030 4.370 4.340 -0.000 0.000 0.268 58 L C 2.059 178.948 176.870 0.031 0.000 1.158 58 L CA 0.706 55.575 54.840 0.048 0.000 0.819 58 L CB 0.089 42.228 42.059 0.134 0.000 1.112 58 L HN 0.530 nan 8.230 nan 0.000 0.458 59 S N 2.027 117.751 115.700 0.040 0.000 2.387 59 S HA -0.175 4.295 4.470 -0.000 0.000 0.230 59 S C 0.454 175.070 174.600 0.027 0.000 1.035 59 S CA 1.226 59.440 58.200 0.022 0.000 1.014 59 S CB -0.330 62.880 63.200 0.018 0.000 0.836 59 S HN 0.738 nan 8.310 nan 0.000 0.466 60 Q N -0.139 119.689 119.800 0.047 0.000 2.426 60 Q HA 0.542 4.882 4.340 -0.000 0.000 0.278 60 Q C -3.557 172.481 176.000 0.063 0.000 1.007 60 Q CA -2.268 53.562 55.803 0.045 0.000 0.850 60 Q CB 1.075 29.834 28.738 0.035 0.000 1.427 60 Q HN -0.041 nan 8.270 nan 0.000 0.391 61 P HA -0.009 nan 4.420 nan 0.000 0.263 61 P C -0.958 176.382 177.300 0.066 0.000 1.175 61 P CA 0.658 63.796 63.100 0.063 0.000 0.761 61 P CB 0.264 31.993 31.700 0.049 0.000 0.794 62 M N 5.040 124.683 119.600 0.073 0.000 2.400 62 M HA 0.173 4.653 4.480 -0.000 0.000 0.241 62 M C -1.742 174.588 176.300 0.050 0.000 1.158 62 M CA -1.357 53.981 55.300 0.064 0.000 0.613 62 M CB 2.220 34.865 32.600 0.076 0.000 1.615 62 M HN 0.229 nan 8.290 nan 0.000 0.371 63 P HA -0.178 nan 4.420 nan 0.000 0.219 63 P C 1.282 178.602 177.300 0.033 0.000 1.146 63 P CA 1.040 64.164 63.100 0.040 0.000 0.808 63 P CB 0.318 32.039 31.700 0.036 0.000 0.779 64 L N -0.942 120.300 121.223 0.032 0.000 2.265 64 L HA -0.028 4.311 4.340 -0.000 0.000 0.215 64 L C 1.967 178.849 176.870 0.020 0.000 1.117 64 L CA 1.506 56.362 54.840 0.027 0.000 0.782 64 L CB -0.797 41.282 42.059 0.034 0.000 0.914 64 L HN -0.136 nan 8.230 nan 0.000 0.441 65 L N -0.116 121.116 121.223 0.016 0.000 2.700 65 L HA 0.359 4.699 4.340 -0.000 0.000 0.234 65 L C 1.033 177.909 176.870 0.010 0.000 1.156 65 L CA -0.258 54.582 54.840 -0.000 0.000 0.946 65 L CB -0.539 41.491 42.059 -0.049 0.000 1.216 65 L HN 0.201 nan 8.230 nan 0.000 0.493 66 A N 0.509 123.344 122.820 0.025 0.000 2.540 66 A HA 0.036 4.356 4.320 -0.000 0.000 0.239 66 A C 1.007 178.610 177.584 0.031 0.000 1.061 66 A CA 0.159 52.221 52.037 0.042 0.000 0.758 66 A CB -0.074 18.952 19.000 0.043 0.000 0.991 66 A HN 0.636 nan 8.150 nan 0.000 0.502 67 N N -0.246 118.487 118.700 0.054 0.000 2.713 67 N HA -0.142 4.598 4.740 -0.000 0.000 0.251 67 N C -0.270 175.240 175.510 0.000 0.000 1.117 67 N CA 1.769 54.844 53.050 0.042 0.000 0.770 67 N CB -1.672 36.834 38.487 0.031 0.000 1.137 67 N HN 0.740 nan 8.380 nan 0.000 0.566 68 T N 2.180 116.720 114.554 -0.023 0.000 2.767 68 T HA 0.411 4.761 4.350 -0.000 0.000 0.288 68 T C -2.240 172.381 174.700 -0.131 0.000 0.963 68 T CA -1.011 61.004 62.100 -0.141 0.000 1.019 68 T CB 2.517 71.244 68.868 -0.236 0.000 0.923 68 T HN 0.013 nan 8.240 nan 0.000 0.468 69 P HA 0.612 nan 4.420 nan 0.000 0.286 69 P C -1.262 175.848 177.300 -0.316 0.000 1.261 69 P CA -0.634 62.375 63.100 -0.153 0.000 0.821 69 P CB 0.789 32.390 31.700 -0.165 0.000 1.013 70 F N 0.905 120.774 119.950 -0.135 0.000 2.599 70 F HA 0.519 5.046 4.527 -0.000 0.000 0.311 70 F C 0.095 175.842 175.800 -0.089 0.000 1.076 70 F CA -0.997 56.935 58.000 -0.114 0.000 0.937 70 F CB 1.901 40.879 39.000 -0.036 0.000 1.282 70 F HN 0.140 nan 8.300 nan 0.000 0.460 71 I N 3.877 124.528 120.570 0.134 0.000 2.378 71 I HA 0.720 4.890 4.170 -0.000 0.000 0.291 71 I C -1.229 174.962 176.117 0.123 0.000 0.992 71 I CA -0.722 60.644 61.300 0.111 0.000 1.154 71 I CB 0.861 38.914 38.000 0.088 0.000 1.315 71 I HN 0.479 nan 8.210 nan 0.000 0.448 72 V N 3.027 122.983 119.914 0.070 0.000 3.074 72 V HA 0.713 4.833 4.120 -0.000 0.000 0.314 72 V C -0.016 176.066 176.094 -0.019 0.000 1.117 72 V CA -0.358 61.934 62.300 -0.012 0.000 1.014 72 V CB 1.560 33.308 31.823 -0.125 0.000 1.057 72 V HN 0.783 nan 8.190 nan 0.000 0.438 73 T N 0.493 115.021 114.554 -0.042 0.000 2.913 73 T HA 0.712 5.062 4.350 -0.000 0.000 0.287 73 T C 0.486 175.181 174.700 -0.009 0.000 1.008 73 T CA 0.129 62.229 62.100 0.001 0.000 1.067 73 T CB 1.070 69.983 68.868 0.076 0.000 0.996 73 T HN 1.583 nan 8.240 nan 0.000 0.513 74 G N 0.297 109.107 108.800 0.016 0.000 2.476 74 G HA2 0.444 4.404 3.960 -0.000 0.000 0.286 74 G HA3 0.444 4.404 3.960 -0.000 0.000 0.286 74 G C -0.119 174.805 174.900 0.040 0.000 1.177 74 G CA -0.798 44.305 45.100 0.006 0.000 0.870 74 G HN 0.880 nan 8.290 nan 0.000 0.528 75 S N -0.426 115.289 115.700 0.026 0.000 2.516 75 S HA 0.409 4.879 4.470 -0.000 0.000 0.282 75 S C 1.619 176.263 174.600 0.073 0.000 1.286 75 S CA 1.048 59.278 58.200 0.049 0.000 1.066 75 S CB -0.025 63.194 63.200 0.032 0.000 0.884 75 S HN 2.174 nan 8.310 nan 0.000 0.491 76 G N 3.990 112.854 108.800 0.108 0.000 2.184 76 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.264 76 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.264 76 G C -0.035 174.999 174.900 0.223 0.000 0.975 76 G CA 0.272 45.460 45.100 0.147 0.000 0.642 76 G HN 0.650 nan 8.290 nan 0.000 0.536 77 K N 0.134 120.655 120.400 0.202 0.000 2.218 77 K HA 0.568 4.888 4.320 -0.000 0.000 0.276 77 K C 0.035 176.896 176.600 0.435 0.000 1.022 77 K CA -0.843 55.587 56.287 0.238 0.000 0.946 77 K CB 0.403 32.981 32.500 0.130 0.000 1.000 77 K HN 0.031 nan 8.250 nan 0.000 0.468 78 F N 2.267 122.242 119.950 0.042 0.000 2.420 78 F HA 0.143 4.669 4.527 -0.000 0.000 0.352 78 F C 1.507 177.401 175.800 0.157 0.000 1.108 78 F CA -1.149 56.879 58.000 0.046 0.000 1.162 78 F CB -0.001 38.957 39.000 -0.070 0.000 1.118 78 F HN 0.382 nan 8.300 nan 0.000 0.510 79 F N 1.570 121.572 119.950 0.086 0.000 2.202 79 F HA -0.165 4.362 4.527 -0.000 0.000 0.301 79 F C 2.456 178.241 175.800 -0.025 0.000 1.082 79 F CA 1.165 59.206 58.000 0.068 0.000 1.313 79 F CB -0.506 38.578 39.000 0.140 0.000 1.024 79 F HN 0.462 nan 8.300 nan 0.000 0.495 80 R N 0.727 121.198 120.500 -0.047 0.000 2.159 80 R HA -0.144 4.196 4.340 -0.000 0.000 0.237 80 R C 1.169 177.305 176.300 -0.274 0.000 1.131 80 R CA 1.129 56.893 56.100 -0.560 0.000 0.982 80 R CB -0.422 29.096 30.300 -1.303 0.000 0.868 80 R HN 0.258 nan 8.270 nan 0.000 0.453 81 N N -0.214 118.430 118.700 -0.094 0.000 2.299 81 N HA -0.023 4.717 4.740 -0.000 0.000 0.187 81 N C 1.619 177.097 175.510 -0.052 0.000 1.099 81 N CA 0.234 53.232 53.050 -0.087 0.000 0.867 81 N CB 0.262 38.690 38.487 -0.098 0.000 0.974 81 N HN -0.036 nan 8.380 nan 0.000 0.477 82 V N 2.378 122.274 119.914 -0.030 0.000 2.282 82 V HA -0.288 3.832 4.120 -0.000 0.000 0.249 82 V C 2.557 178.630 176.094 -0.034 0.000 1.057 82 V CA 2.012 64.291 62.300 -0.035 0.000 1.032 82 V CB -0.684 31.096 31.823 -0.072 0.000 0.645 82 V HN 0.500 nan 8.190 nan 0.000 0.447 83 Q N -0.744 119.032 119.800 -0.040 0.000 2.291 83 Q HA -0.150 4.190 4.340 -0.000 0.000 0.205 83 Q C 2.000 177.982 176.000 -0.029 0.000 0.970 83 Q CA 1.341 57.125 55.803 -0.031 0.000 0.876 83 Q CB -0.272 28.451 28.738 -0.025 0.000 0.935 83 Q HN 0.455 nan 8.270 nan 0.000 0.455 84 L N 0.709 121.908 121.223 -0.040 0.000 2.209 84 L HA 0.140 4.480 4.340 -0.000 0.000 0.207 84 L C 0.207 177.059 176.870 -0.031 0.000 1.094 84 L CA 1.254 56.070 54.840 -0.039 0.000 0.790 84 L CB 0.234 42.257 42.059 -0.059 0.000 0.932 84 L HN 0.248 nan 8.230 nan 0.000 0.447 85 D N -2.208 118.175 120.400 -0.028 0.000 2.752 85 D HA 0.141 4.781 4.640 -0.000 0.000 0.242 85 D C -2.090 174.205 176.300 -0.009 0.000 1.295 85 D CA -1.126 52.862 54.000 -0.021 0.000 0.846 85 D CB 1.139 41.912 40.800 -0.045 0.000 1.454 85 D HN -0.125 nan 8.370 nan 0.000 0.535 86 P HA -0.127 nan 4.420 nan 0.000 0.215 86 P C 1.293 178.625 177.300 0.054 0.000 1.157 86 P CA 1.551 64.707 63.100 0.094 0.000 0.874 86 P CB 0.286 32.095 31.700 0.181 0.000 0.790 87 A N -0.359 122.453 122.820 -0.013 0.000 2.019 87 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 87 A C 2.257 179.648 177.584 -0.322 0.000 1.164 87 A CA 1.901 53.690 52.037 -0.412 0.000 0.644 87 A CB -1.446 17.357 19.000 -0.329 0.000 0.805 87 A HN 0.225 nan 8.150 nan 0.000 0.449 88 A N -0.620 122.103 122.820 -0.160 0.000 2.067 88 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 88 A C 1.721 179.241 177.584 -0.107 0.000 1.156 88 A CA 1.242 53.202 52.037 -0.128 0.000 0.683 88 A CB -0.181 18.763 19.000 -0.094 0.000 0.808 88 A HN 0.543 nan 8.150 nan 0.000 0.455 89 N N -1.237 117.412 118.700 -0.085 0.000 2.210 89 N HA 0.282 5.022 4.740 -0.000 0.000 0.203 89 N C -0.134 175.360 175.510 -0.027 0.000 1.175 89 N CA 0.202 53.229 53.050 -0.038 0.000 0.894 89 N CB 0.764 39.245 38.487 -0.010 0.000 1.041 89 N HN 0.329 nan 8.380 nan 0.000 0.506 90 L N -0.524 120.671 121.223 -0.048 0.000 2.279 90 L HA 0.782 5.122 4.340 -0.000 0.000 0.262 90 L C 0.108 176.948 176.870 -0.049 0.000 1.019 90 L CA -1.045 53.804 54.840 0.014 0.000 0.823 90 L CB 2.271 44.423 42.059 0.155 0.000 1.358 90 L HN -0.123 nan 8.230 nan 0.000 0.432 91 G N 0.420 109.259 108.800 0.064 0.000 2.718 91 G HA2 0.667 4.627 3.960 -0.000 0.000 0.295 91 G HA3 0.667 4.627 3.960 -0.000 0.000 0.295 91 G C -1.709 173.326 174.900 0.224 0.000 1.421 91 G CA -0.451 44.687 45.100 0.063 0.000 0.902 91 G HN 0.361 nan 8.290 nan 0.000 0.501 92 I N 1.474 122.230 120.570 0.309 0.000 2.330 92 I HA 0.442 4.612 4.170 -0.000 0.000 0.289 92 I C 0.246 176.411 176.117 0.080 0.000 1.001 92 I CA -0.934 60.475 61.300 0.181 0.000 1.193 92 I CB 1.698 39.793 38.000 0.159 0.000 1.345 92 I HN 0.400 nan 8.210 nan 0.000 0.461 93 V N 3.392 123.343 119.914 0.062 0.000 2.815 93 V HA 0.640 4.760 4.120 -0.000 0.000 0.314 93 V C -0.665 175.503 176.094 0.125 0.000 1.064 93 V CA -0.790 61.554 62.300 0.074 0.000 0.952 93 V CB 1.920 33.663 31.823 -0.133 0.000 1.020 93 V HN 0.724 nan 8.190 nan 0.000 0.439 94 K N 2.750 123.259 120.400 0.182 0.000 2.463 94 K HA 0.661 4.981 4.320 -0.000 0.000 0.255 94 K C -1.271 175.483 176.600 0.257 0.000 0.942 94 K CA -0.682 55.706 56.287 0.170 0.000 0.814 94 K CB 2.242 34.801 32.500 0.099 0.000 1.122 94 K HN 0.760 nan 8.250 nan 0.000 0.425 95 V N 4.171 124.216 119.914 0.219 0.000 2.637 95 V HA -0.040 4.080 4.120 -0.000 0.000 0.296 95 V C 0.376 176.590 176.094 0.201 0.000 1.046 95 V CA -0.378 62.054 62.300 0.220 0.000 1.066 95 V CB 0.671 32.571 31.823 0.129 0.000 0.968 95 V HN 0.895 nan 8.190 nan 0.000 0.483 96 D N 3.428 123.971 120.400 0.237 0.000 2.363 96 D HA 0.009 4.649 4.640 -0.000 0.000 0.240 96 D C 1.392 177.781 176.300 0.149 0.000 1.236 96 D CA 0.211 54.351 54.000 0.233 0.000 0.927 96 D CB 0.454 41.433 40.800 0.298 0.000 1.150 96 D HN 0.510 nan 8.370 nan 0.000 0.458 97 S N -0.467 115.305 115.700 0.121 0.000 2.420 97 S HA -0.263 4.207 4.470 -0.000 0.000 0.237 97 S C 0.720 175.362 174.600 0.070 0.000 1.023 97 S CA 1.301 59.550 58.200 0.081 0.000 0.991 97 S CB -0.680 62.559 63.200 0.065 0.000 0.792 97 S HN 0.737 nan 8.310 nan 0.000 0.488 98 D N -0.854 119.594 120.400 0.079 0.000 2.501 98 D HA 0.414 5.054 4.640 -0.000 0.000 0.224 98 D C 1.041 177.386 176.300 0.074 0.000 1.202 98 D CA 0.063 54.102 54.000 0.066 0.000 0.829 98 D CB -0.317 40.516 40.800 0.054 0.000 1.023 98 D HN 0.377 nan 8.370 nan 0.000 0.499 99 G N -0.183 108.671 108.800 0.089 0.000 2.179 99 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.257 99 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.257 99 G C 1.077 176.039 174.900 0.104 0.000 1.010 99 G CA 0.338 45.492 45.100 0.091 0.000 0.736 99 G HN 0.774 nan 8.290 nan 0.000 0.513 100 A N -1.151 121.742 122.820 0.121 0.000 2.081 100 A HA 0.663 4.983 4.320 -0.000 0.000 0.214 100 A C 1.622 179.274 177.584 0.113 0.000 1.158 100 A CA 1.741 53.851 52.037 0.122 0.000 0.724 100 A CB 0.174 19.256 19.000 0.137 0.000 0.826 100 A HN 2.142 nan 8.150 nan 0.000 0.463 101 G N -2.280 106.588 108.800 0.113 0.000 2.489 101 G HA2 0.506 4.466 3.960 -0.000 0.000 0.305 101 G HA3 0.506 4.466 3.960 -0.000 0.000 0.305 101 G C -1.237 173.624 174.900 -0.065 0.000 1.311 101 G CA -0.061 44.941 45.100 -0.164 0.000 0.813 101 G HN 0.809 nan 8.290 nan 0.000 0.480 102 Y N -1.778 118.302 120.300 -0.367 0.000 2.588 102 Y HA 0.824 5.374 4.550 -0.000 0.000 0.343 102 Y C -0.915 174.802 175.900 -0.305 0.000 1.065 102 Y CA -1.409 56.601 58.100 -0.151 0.000 1.038 102 Y CB 1.181 39.642 38.460 0.002 0.000 1.297 102 Y HN 0.627 nan 8.280 nan 0.000 0.467 103 H N 1.715 120.940 119.070 0.259 0.000 2.458 103 H HA 0.520 5.076 4.556 -0.000 0.000 0.330 103 H C -0.733 174.731 175.328 0.226 0.000 1.111 103 H CA -0.645 55.523 56.048 0.200 0.000 1.245 103 H CB 1.649 31.511 29.762 0.166 0.000 1.456 103 H HN 0.649 nan 8.280 nan 0.000 0.488 104 I N 4.896 125.641 120.570 0.291 0.000 2.278 104 I HA -0.030 4.140 4.170 -0.000 0.000 0.296 104 I C 0.802 177.037 176.117 0.198 0.000 1.121 104 I CA 0.145 61.582 61.300 0.228 0.000 1.267 104 I CB 0.440 38.556 38.000 0.193 0.000 1.447 104 I HN 0.584 nan 8.210 nan 0.000 0.509 105 L N 5.248 126.502 121.223 0.052 0.000 2.156 105 L HA 0.017 4.357 4.340 -0.000 0.000 0.208 105 L C 0.333 177.164 176.870 -0.064 0.000 1.095 105 L CA 0.954 55.688 54.840 -0.176 0.000 0.770 105 L CB -0.083 41.556 42.059 -0.700 0.000 0.914 105 L HN 0.610 nan 8.230 nan 0.000 0.439 106 W N -0.807 120.392 121.300 -0.167 0.000 3.296 106 W HA 0.485 5.145 4.660 -0.000 0.000 0.314 106 W C 0.133 176.630 176.519 -0.037 0.000 1.238 106 W CA 0.234 57.452 57.345 -0.212 0.000 1.193 106 W CB 0.896 30.323 29.460 -0.055 0.000 1.383 106 W HN 0.144 nan 8.180 nan 0.000 0.545 107 G N 2.694 110.720 108.800 -1.290 0.000 2.593 107 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.237 107 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.237 107 G C -0.354 174.336 174.900 -0.351 0.000 1.312 107 G CA -0.250 44.147 45.100 -1.171 0.000 0.896 107 G HN 1.778 nan 8.290 nan 0.000 0.574 108 L N -0.407 120.631 121.223 -0.308 0.000 3.660 108 L HA -0.147 4.193 4.340 -0.000 0.000 0.440 108 L C 1.950 178.748 176.870 -0.119 0.000 1.262 108 L CA 2.280 57.033 54.840 -0.146 0.000 0.837 108 L CB -2.831 39.184 42.059 -0.073 0.000 1.689 108 L HN 2.054 nan 8.230 nan 0.000 0.890 109 T N -3.600 110.867 114.554 -0.146 0.000 2.734 109 T HA 0.307 4.657 4.350 -0.000 0.000 0.314 109 T C 1.170 175.816 174.700 -0.090 0.000 1.057 109 T CA 0.227 62.264 62.100 -0.104 0.000 1.047 109 T CB 0.790 69.602 68.868 -0.094 0.000 0.991 109 T HN 0.518 nan 8.240 nan 0.000 0.540 110 N N 1.054 119.706 118.700 -0.079 0.000 2.740 110 N HA -0.218 4.522 4.740 -0.000 0.000 0.248 110 N C -0.072 175.400 175.510 -0.064 0.000 1.062 110 N CA 1.265 54.276 53.050 -0.066 0.000 0.704 110 N CB -1.521 36.930 38.487 -0.060 0.000 0.968 110 N HN 0.829 nan 8.380 nan 0.000 0.547 111 E N -4.230 115.925 120.200 -0.074 0.000 2.791 111 E HA -0.246 4.104 4.350 -0.000 0.000 0.271 111 E C 0.263 176.835 176.600 -0.047 0.000 1.044 111 E CA 1.230 57.593 56.400 -0.062 0.000 0.814 111 E CB -1.992 27.678 29.700 -0.048 0.000 1.400 111 E HN 0.750 nan 8.360 nan 0.000 0.423 112 A N 0.427 123.216 122.820 -0.051 0.000 2.366 112 A HA 0.552 4.872 4.320 -0.000 0.000 0.249 112 A C 0.809 178.378 177.584 -0.025 0.000 1.084 112 A CA 0.145 52.159 52.037 -0.037 0.000 0.794 112 A CB 0.821 19.792 19.000 -0.048 0.000 1.034 112 A HN 0.451 nan 8.150 nan 0.000 0.491 113 V N -2.136 117.771 119.914 -0.012 0.000 3.074 113 V HA 0.732 4.852 4.120 -0.000 0.000 0.314 113 V C -2.963 173.122 176.094 -0.014 0.000 1.117 113 V CA -2.729 59.574 62.300 0.004 0.000 1.014 113 V CB 1.237 33.066 31.823 0.011 0.000 1.057 113 V HN 0.691 nan 8.190 nan 0.000 0.438 114 P HA 0.124 nan 4.420 nan 0.000 0.270 114 P C 0.209 177.454 177.300 -0.091 0.000 1.227 114 P CA 0.265 63.296 63.100 -0.115 0.000 0.788 114 P CB 0.103 31.651 31.700 -0.252 0.000 0.926 115 T N 0.103 114.589 114.554 -0.112 0.000 2.939 115 T HA -0.039 4.311 4.350 -0.000 0.000 0.312 115 T C 1.445 176.126 174.700 -0.033 0.000 1.064 115 T CA 0.766 62.835 62.100 -0.051 0.000 1.136 115 T CB -0.208 68.612 68.868 -0.081 0.000 1.035 115 T HN 0.481 nan 8.240 nan 0.000 0.538 116 S N 2.786 118.505 115.700 0.032 0.000 2.547 116 S HA 0.008 4.478 4.470 -0.000 0.000 0.235 116 S C 1.027 175.673 174.600 0.076 0.000 0.980 116 S CA 0.386 58.613 58.200 0.045 0.000 0.941 116 S CB -0.004 63.236 63.200 0.068 0.000 0.763 116 S HN 0.801 nan 8.310 nan 0.000 0.532 117 E N 0.640 120.914 120.200 0.124 0.000 2.394 117 E HA 0.233 4.583 4.350 -0.000 0.000 0.191 117 E C 1.122 177.838 176.600 0.193 0.000 1.044 117 E CA -0.226 56.307 56.400 0.223 0.000 0.939 117 E CB 0.119 30.062 29.700 0.406 0.000 1.089 117 E HN 0.395 nan 8.360 nan 0.000 0.456 118 L N 1.949 123.158 121.223 -0.023 0.000 2.043 118 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 118 L C -0.909 175.874 176.870 -0.145 0.000 1.075 118 L CA 2.210 56.908 54.840 -0.235 0.000 0.752 118 L CB -1.116 40.685 42.059 -0.431 0.000 0.891 118 L HN 0.065 nan 8.230 nan 0.000 0.432 119 P HA -0.223 nan 4.420 nan 0.000 0.214 119 P C 1.595 178.926 177.300 0.052 0.000 1.163 119 P CA 2.256 65.364 63.100 0.015 0.000 0.889 119 P CB -0.233 31.469 31.700 0.004 0.000 0.790 120 A N -0.936 121.913 122.820 0.049 0.000 1.908 120 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 120 A C 2.244 179.832 177.584 0.006 0.000 1.181 120 A CA 1.685 53.705 52.037 -0.029 0.000 0.627 120 A CB -1.767 17.174 19.000 -0.099 0.000 0.818 120 A HN 0.250 nan 8.150 nan 0.000 0.445 121 H N -1.617 117.515 119.070 0.104 0.000 2.256 121 H HA -0.088 4.468 4.556 -0.000 0.000 0.299 121 H C 2.143 177.686 175.328 0.358 0.000 1.071 121 H CA 1.984 58.149 56.048 0.195 0.000 1.280 121 H CB -0.520 29.312 29.762 0.115 0.000 1.370 121 H HN 0.642 nan 8.280 nan 0.000 0.490 122 F N 0.805 120.858 119.950 0.173 0.000 2.134 122 F HA -0.198 4.329 4.527 -0.000 0.000 0.299 122 F C 2.726 178.590 175.800 0.106 0.000 1.097 122 F CA 0.163 58.209 58.000 0.077 0.000 1.264 122 F CB -0.166 38.789 39.000 -0.074 0.000 1.001 122 F HN 0.025 nan 8.300 nan 0.000 0.479 123 L N -0.572 120.798 121.223 0.244 0.000 2.042 123 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 123 L C 2.434 179.364 176.870 0.101 0.000 1.076 123 L CA 1.252 56.169 54.840 0.129 0.000 0.749 123 L CB -0.757 41.337 42.059 0.059 0.000 0.893 123 L HN 0.025 nan 8.230 nan 0.000 0.432 124 S N -1.838 113.906 115.700 0.073 0.000 2.383 124 S HA -0.146 4.324 4.470 -0.000 0.000 0.227 124 S C 1.903 176.537 174.600 0.058 0.000 1.026 124 S CA 0.601 58.810 58.200 0.014 0.000 0.981 124 S CB -0.408 62.747 63.200 -0.075 0.000 0.818 124 S HN 0.429 nan 8.310 nan 0.000 0.472 125 H N 0.172 119.336 119.070 0.156 0.000 2.319 125 H HA -0.139 4.417 4.556 -0.000 0.000 0.299 125 H C 2.663 178.067 175.328 0.126 0.000 1.092 125 H CA 1.515 57.674 56.048 0.185 0.000 1.302 125 H CB -0.732 29.206 29.762 0.293 0.000 1.373 125 H HN 0.444 nan 8.280 nan 0.000 0.497 126 C N 1.467 120.911 119.300 0.239 0.000 2.413 126 C HA -0.116 4.344 4.460 -0.000 0.000 0.276 126 C C 2.671 177.718 174.990 0.095 0.000 1.248 126 C CA 1.080 60.183 59.018 0.141 0.000 1.742 126 C CB -0.576 27.235 27.740 0.118 0.000 2.017 126 C HN 0.515 nan 8.230 nan 0.000 0.481 127 E N 0.200 120.445 120.200 0.075 0.000 2.107 127 E HA -0.066 4.284 4.350 -0.000 0.000 0.191 127 E C 2.379 179.007 176.600 0.046 0.000 0.982 127 E CA 0.708 57.135 56.400 0.045 0.000 0.809 127 E CB -0.467 29.246 29.700 0.022 0.000 0.756 127 E HN 0.593 nan 8.360 nan 0.000 0.459 128 R N 0.631 121.165 120.500 0.057 0.000 2.115 128 R HA 0.021 4.360 4.340 -0.000 0.000 0.230 128 R C 2.436 178.778 176.300 0.069 0.000 1.111 128 R CA 0.400 56.532 56.100 0.054 0.000 0.976 128 R CB -0.680 29.647 30.300 0.045 0.000 0.870 128 R HN 0.279 nan 8.270 nan 0.000 0.445 129 I N 0.981 121.604 120.570 0.090 0.000 2.179 129 I HA -0.309 3.861 4.170 -0.000 0.000 0.242 129 I C 2.222 178.370 176.117 0.052 0.000 1.088 129 I CA 1.544 62.891 61.300 0.078 0.000 1.357 129 I CB -0.220 37.830 38.000 0.084 0.000 1.051 129 I HN 0.127 nan 8.210 nan 0.000 0.409 130 K N 0.795 121.222 120.400 0.046 0.000 2.026 130 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 130 K C 2.189 178.805 176.600 0.027 0.000 1.048 130 K CA 1.546 57.852 56.287 0.032 0.000 0.929 130 K CB -0.293 32.224 32.500 0.027 0.000 0.713 130 K HN 0.300 nan 8.250 nan 0.000 0.439 131 A N 0.995 123.831 122.820 0.026 0.000 2.067 131 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 131 A C 1.896 179.496 177.584 0.027 0.000 1.158 131 A CA 1.844 53.893 52.037 0.020 0.000 0.661 131 A CB -0.412 18.597 19.000 0.015 0.000 0.801 131 A HN 0.470 nan 8.150 nan 0.000 0.452 132 T N -4.955 109.620 114.554 0.035 0.000 3.091 132 T HA 0.165 4.515 4.350 -0.000 0.000 0.277 132 T C 0.187 174.908 174.700 0.035 0.000 0.996 132 T CA 0.233 62.355 62.100 0.038 0.000 0.897 132 T CB -0.343 68.553 68.868 0.047 0.000 1.109 132 T HN 0.411 nan 8.240 nan 0.000 0.534 133 N N 1.740 120.459 118.700 0.032 0.000 2.738 133 N HA -0.179 4.561 4.740 -0.000 0.000 0.249 133 N C 1.094 176.622 175.510 0.030 0.000 1.047 133 N CA 0.923 53.990 53.050 0.028 0.000 0.707 133 N CB -1.764 36.736 38.487 0.022 0.000 0.937 133 N HN 1.110 nan 8.380 nan 0.000 0.545 134 G N -0.716 108.107 108.800 0.038 0.000 2.175 134 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.265 134 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.265 134 G C 1.015 175.943 174.900 0.046 0.000 0.979 134 G CA 1.185 46.309 45.100 0.041 0.000 0.663 134 G HN 0.561 nan 8.290 nan 0.000 0.533 135 K N -0.210 120.219 120.400 0.048 0.000 2.155 135 K HA 0.052 4.372 4.320 -0.000 0.000 0.203 135 K C 0.628 177.270 176.600 0.070 0.000 1.052 135 K CA 0.846 57.164 56.287 0.051 0.000 0.948 135 K CB 0.018 32.545 32.500 0.046 0.000 0.728 135 K HN 0.390 nan 8.250 nan 0.000 0.448 136 D N 0.240 120.690 120.400 0.084 0.000 2.350 136 D HA 0.099 4.739 4.640 -0.000 0.000 0.249 136 D C 0.577 176.972 176.300 0.157 0.000 1.119 136 D CA 0.288 54.354 54.000 0.109 0.000 0.886 136 D CB 1.007 41.865 40.800 0.097 0.000 1.195 136 D HN 0.030 nan 8.370 nan 0.000 0.437 137 R N 0.491 121.106 120.500 0.192 0.000 2.539 137 R HA 0.224 4.564 4.340 -0.000 0.000 0.342 137 R C -0.623 175.917 176.300 0.400 0.000 0.941 137 R CA -0.166 56.089 56.100 0.258 0.000 1.146 137 R CB 1.019 31.423 30.300 0.174 0.000 1.541 137 R HN 0.125 nan 8.270 nan 0.000 0.525 138 V N 2.477 122.580 119.914 0.314 0.000 2.656 138 V HA 0.448 4.568 4.120 -0.000 0.000 0.307 138 V C -0.663 175.505 176.094 0.123 0.000 1.051 138 V CA -0.816 61.674 62.300 0.316 0.000 0.893 138 V CB 2.798 34.763 31.823 0.238 0.000 0.999 138 V HN 0.046 nan 8.190 nan 0.000 0.426 139 I N 4.897 125.544 120.570 0.129 0.000 2.410 139 I HA 0.504 4.674 4.170 -0.000 0.000 0.286 139 I C -0.357 175.855 176.117 0.158 0.000 1.009 139 I CA -0.291 61.016 61.300 0.011 0.000 1.111 139 I CB 1.600 39.501 38.000 -0.166 0.000 1.262 139 I HN 0.659 nan 8.210 nan 0.000 0.443 140 M N 6.737 126.355 119.600 0.030 0.000 2.311 140 M HA 0.411 4.891 4.480 -0.000 0.000 0.325 140 M C -1.538 174.596 176.300 -0.278 0.000 1.061 140 M CA -0.495 54.820 55.300 0.026 0.000 0.957 140 M CB 1.936 34.578 32.600 0.070 0.000 1.646 140 M HN 0.634 nan 8.290 nan 0.000 0.434 141 H N 4.697 123.492 119.070 -0.458 0.000 2.538 141 H HA 0.741 5.297 4.556 -0.000 0.000 0.353 141 H C -1.495 173.584 175.328 -0.414 0.000 1.109 141 H CA -0.635 54.878 56.048 -0.891 0.000 1.192 141 H CB 1.371 30.234 29.762 -1.498 0.000 1.555 141 H HN 0.952 nan 8.280 nan 0.000 0.518 142 C N 2.972 121.768 119.300 -0.840 0.000 3.288 142 C HA 0.412 4.872 4.460 -0.000 0.000 0.318 142 C C -0.547 174.198 174.990 -0.409 0.000 1.356 142 C CA -0.945 57.681 59.018 -0.653 0.000 1.359 142 C CB 1.016 28.616 27.740 -0.234 0.000 1.688 142 C HN 1.034 nan 8.230 nan 0.000 0.467 143 H N 1.296 120.152 119.070 -0.358 0.000 2.680 143 H HA 0.466 5.022 4.556 -0.000 0.000 0.224 143 H C 0.908 176.128 175.328 -0.179 0.000 1.866 143 H CA 0.093 56.037 56.048 -0.173 0.000 1.302 143 H CB 0.288 30.010 29.762 -0.065 0.000 1.709 143 H HN 0.920 nan 8.280 nan 0.000 0.537 144 A N 1.894 124.532 122.820 -0.303 0.000 2.505 144 A HA -0.020 4.300 4.320 -0.000 0.000 0.271 144 A C 1.547 179.001 177.584 -0.217 0.000 1.112 144 A CA -0.145 51.512 52.037 -0.633 0.000 0.781 144 A CB 0.004 18.482 19.000 -0.870 0.000 1.059 144 A HN 0.629 nan 8.150 nan 0.000 0.508 145 T N 2.668 117.200 114.554 -0.037 0.000 2.607 145 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 145 T C 1.771 176.510 174.700 0.066 0.000 1.049 145 T CA 1.980 64.124 62.100 0.074 0.000 1.162 145 T CB -0.290 68.664 68.868 0.144 0.000 0.863 145 T HN 0.774 nan 8.240 nan 0.000 0.424 146 N N 0.892 119.624 118.700 0.053 0.000 2.216 146 N HA 0.004 4.744 4.740 -0.000 0.000 0.183 146 N C 1.777 177.343 175.510 0.094 0.000 1.017 146 N CA 0.597 53.693 53.050 0.078 0.000 0.861 146 N CB -0.334 38.195 38.487 0.071 0.000 0.986 146 N HN 0.139 nan 8.380 nan 0.000 0.428 147 L N 1.841 123.082 121.223 0.030 0.000 2.042 147 L HA -0.063 4.277 4.340 -0.000 0.000 0.210 147 L C 2.205 179.145 176.870 0.117 0.000 1.076 147 L CA 1.095 55.969 54.840 0.057 0.000 0.749 147 L CB -0.993 41.009 42.059 -0.095 0.000 0.893 147 L HN 0.115 nan 8.230 nan 0.000 0.432 148 I N -0.937 119.694 120.570 0.101 0.000 2.142 148 I HA -0.320 3.850 4.170 -0.000 0.000 0.240 148 I C 2.593 178.939 176.117 0.382 0.000 1.078 148 I CA 1.276 62.699 61.300 0.206 0.000 1.343 148 I CB -0.560 37.563 38.000 0.206 0.000 1.046 148 I HN 0.217 nan 8.210 nan 0.000 0.405 149 A N 0.971 123.978 122.820 0.312 0.000 1.908 149 A HA -0.196 4.123 4.320 -0.000 0.000 0.218 149 A C 2.317 180.141 177.584 0.400 0.000 1.181 149 A CA 1.595 53.831 52.037 0.331 0.000 0.627 149 A CB -1.001 18.099 19.000 0.167 0.000 0.818 149 A HN 0.412 nan 8.150 nan 0.000 0.445 150 L N 0.040 121.452 121.223 0.314 0.000 2.131 150 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 150 L C 2.833 179.919 176.870 0.359 0.000 1.092 150 L CA 1.724 56.731 54.840 0.279 0.000 0.759 150 L CB -0.926 41.269 42.059 0.227 0.000 0.903 150 L HN 0.683 nan 8.230 nan 0.000 0.435 151 T N -3.956 110.830 114.554 0.387 0.000 3.077 151 T HA -0.187 4.163 4.350 -0.000 0.000 0.269 151 T C 1.233 176.015 174.700 0.136 0.000 1.146 151 T CA 0.873 63.088 62.100 0.193 0.000 1.091 151 T CB -0.419 68.344 68.868 -0.175 0.000 0.892 151 T HN 0.312 nan 8.240 nan 0.000 0.533 152 Y N -0.569 119.915 120.300 0.307 0.000 2.457 152 Y HA 0.527 5.077 4.550 -0.000 0.000 0.263 152 Y C 2.031 178.017 175.900 0.144 0.000 1.164 152 Y CA -0.463 57.814 58.100 0.295 0.000 1.274 152 Y CB 0.590 39.163 38.460 0.188 0.000 1.097 152 Y HN 0.183 nan 8.280 nan 0.000 0.523 153 V N -1.203 118.842 119.914 0.218 0.000 3.368 153 V HA 0.181 4.301 4.120 -0.000 0.000 0.255 153 V C 0.170 176.229 176.094 -0.059 0.000 1.466 153 V CA 0.060 62.398 62.300 0.063 0.000 1.095 153 V CB 0.684 32.537 31.823 0.050 0.000 0.899 153 V HN -0.031 nan 8.190 nan 0.000 0.440 154 L N 0.579 121.761 121.223 -0.068 0.000 2.352 154 L HA 0.479 4.819 4.340 -0.000 0.000 0.269 154 L C 0.384 177.238 176.870 -0.027 0.000 1.034 154 L CA -0.335 54.403 54.840 -0.169 0.000 0.806 154 L CB 1.338 43.120 42.059 -0.460 0.000 1.244 154 L HN 0.133 nan 8.230 nan 0.000 0.447 155 E N 1.228 121.405 120.200 -0.039 0.000 2.366 155 E HA -0.033 4.317 4.350 -0.000 0.000 0.266 155 E C -0.370 176.302 176.600 0.120 0.000 1.015 155 E CA -0.003 56.414 56.400 0.027 0.000 0.906 155 E CB 0.313 30.013 29.700 0.000 0.000 0.979 155 E HN 0.469 nan 8.360 nan 0.000 0.443 156 N N 4.505 123.266 118.700 0.102 0.000 3.103 156 N HA 0.004 4.743 4.740 -0.000 0.000 0.305 156 N C -1.208 174.319 175.510 0.030 0.000 1.232 156 N CA -0.025 53.073 53.050 0.081 0.000 1.190 156 N CB 0.214 38.677 38.487 -0.040 0.000 1.461 156 N HN 0.373 nan 8.380 nan 0.000 0.538 157 D N -0.915 119.531 120.400 0.076 0.000 2.787 157 D HA 0.194 4.834 4.640 -0.000 0.000 0.246 157 D C 0.891 177.194 176.300 0.005 0.000 1.150 157 D CA -0.621 53.389 54.000 0.017 0.000 0.864 157 D CB 1.352 42.163 40.800 0.019 0.000 1.481 157 D HN -0.088 nan 8.370 nan 0.000 0.509 158 T N 2.053 116.570 114.554 -0.061 0.000 2.624 158 T HA -0.239 4.111 4.350 -0.000 0.000 0.268 158 T C 1.833 176.477 174.700 -0.094 0.000 1.041 158 T CA 1.989 64.017 62.100 -0.120 0.000 1.159 158 T CB -0.340 68.442 68.868 -0.144 0.000 0.863 158 T HN 0.583 nan 8.240 nan 0.000 0.434 159 A N 0.861 123.645 122.820 -0.060 0.000 1.898 159 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 159 A C 2.675 180.213 177.584 -0.077 0.000 1.181 159 A CA 1.794 53.785 52.037 -0.076 0.000 0.620 159 A CB -0.970 18.011 19.000 -0.032 0.000 0.819 159 A HN 0.479 nan 8.150 nan 0.000 0.442 160 V N -2.762 117.136 119.914 -0.027 0.000 2.488 160 V HA -0.080 4.040 4.120 -0.000 0.000 0.246 160 V C 2.107 178.179 176.094 -0.037 0.000 1.046 160 V CA 1.994 64.274 62.300 -0.034 0.000 1.053 160 V CB -0.731 31.073 31.823 -0.032 0.000 0.679 160 V HN 0.358 nan 8.190 nan 0.000 0.458 161 F N 2.084 121.961 119.950 -0.123 0.000 2.146 161 F HA -0.055 4.472 4.527 -0.000 0.000 0.298 161 F C 2.585 178.277 175.800 -0.179 0.000 1.096 161 F CA 2.411 60.337 58.000 -0.122 0.000 1.275 161 F CB -0.717 38.203 39.000 -0.133 0.000 1.008 161 F HN 0.171 nan 8.300 nan 0.000 0.480 162 T N -0.242 114.269 114.554 -0.073 0.000 2.684 162 T HA -0.284 4.066 4.350 -0.000 0.000 0.267 162 T C 1.972 176.329 174.700 -0.571 0.000 1.036 162 T CA 1.840 63.712 62.100 -0.380 0.000 1.148 162 T CB -0.327 68.170 68.868 -0.618 0.000 0.863 162 T HN 0.118 nan 8.240 nan 0.000 0.436 163 R N 0.981 121.251 120.500 -0.382 0.000 2.073 163 R HA -0.069 4.271 4.340 -0.000 0.000 0.234 163 R C 2.450 178.753 176.300 0.004 0.000 1.134 163 R CA 1.388 57.394 56.100 -0.158 0.000 0.952 163 R CB -0.495 29.798 30.300 -0.012 0.000 0.850 163 R HN 0.167 nan 8.270 nan 0.000 0.433 164 Q N 0.522 120.306 119.800 -0.027 0.000 2.096 164 Q HA -0.105 4.235 4.340 -0.000 0.000 0.204 164 Q C 2.229 178.269 176.000 0.067 0.000 0.982 164 Q CA 1.769 57.580 55.803 0.012 0.000 0.850 164 Q CB -0.355 28.342 28.738 -0.069 0.000 0.901 164 Q HN 0.435 nan 8.270 nan 0.000 0.422 165 L N -1.384 119.895 121.223 0.094 0.000 2.083 165 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 165 L C 2.223 179.280 176.870 0.313 0.000 1.083 165 L CA 0.889 55.866 54.840 0.227 0.000 0.752 165 L CB -0.533 41.734 42.059 0.346 0.000 0.899 165 L HN 0.288 nan 8.230 nan 0.000 0.433 166 W N 0.912 122.278 121.300 0.110 0.000 2.374 166 W HA -0.137 4.523 4.660 -0.000 0.000 0.288 166 W C 2.485 178.987 176.519 -0.029 0.000 1.218 166 W CA 0.872 58.199 57.345 -0.030 0.000 1.245 166 W CB -0.589 28.851 29.460 -0.033 0.000 1.126 166 W HN 0.285 nan 8.180 nan 0.000 0.545 167 E N -1.261 119.076 120.200 0.229 0.000 2.216 167 E HA -0.041 4.308 4.350 -0.000 0.000 0.192 167 E C 2.354 178.993 176.600 0.066 0.000 0.988 167 E CA 0.928 57.401 56.400 0.121 0.000 0.834 167 E CB -0.555 29.203 29.700 0.097 0.000 0.772 167 E HN 0.178 nan 8.360 nan 0.000 0.479 168 G N 0.113 108.956 108.800 0.071 0.000 2.679 168 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.212 168 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.212 168 G C 0.285 175.206 174.900 0.034 0.000 1.137 168 G CA 0.147 45.265 45.100 0.030 0.000 0.787 168 G HN 0.021 nan 8.290 nan 0.000 0.534 169 S N -1.915 113.809 115.700 0.040 0.000 2.590 169 S HA 0.247 4.717 4.470 -0.000 0.000 0.286 169 S C 0.842 175.428 174.600 -0.023 0.000 1.147 169 S CA -0.521 57.689 58.200 0.016 0.000 0.963 169 S CB 1.100 64.322 63.200 0.036 0.000 1.124 169 S HN 0.082 nan 8.310 nan 0.000 0.458 170 T N 2.505 117.035 114.554 -0.041 0.000 2.680 170 T HA -0.237 4.113 4.350 -0.000 0.000 0.268 170 T C 1.885 176.489 174.700 -0.159 0.000 1.033 170 T CA 2.182 64.232 62.100 -0.084 0.000 1.152 170 T CB -0.282 68.547 68.868 -0.065 0.000 0.859 170 T HN 0.856 nan 8.240 nan 0.000 0.452 171 E N 0.403 120.506 120.200 -0.161 0.000 2.268 171 E HA -0.098 4.252 4.350 -0.000 0.000 0.195 171 E C 2.184 178.600 176.600 -0.307 0.000 0.995 171 E CA 1.006 57.261 56.400 -0.240 0.000 0.836 171 E CB -0.832 28.776 29.700 -0.153 0.000 0.763 171 E HN 0.501 nan 8.360 nan 0.000 0.491 172 C N 1.441 120.567 119.300 -0.290 0.000 2.401 172 C HA -0.150 4.310 4.460 -0.000 0.000 0.276 172 C C 2.501 176.993 174.990 -0.830 0.000 1.233 172 C CA 0.611 59.284 59.018 -0.574 0.000 1.753 172 C CB -1.148 26.388 27.740 -0.340 0.000 2.029 172 C HN 0.550 nan 8.230 nan 0.000 0.478 173 L N 1.170 121.952 121.223 -0.736 0.000 2.042 173 L HA -0.102 4.238 4.340 -0.000 0.000 0.210 173 L C 2.441 178.967 176.870 -0.574 0.000 1.076 173 L CA 2.089 56.324 54.840 -1.008 0.000 0.749 173 L CB -1.133 40.317 42.059 -1.016 0.000 0.893 173 L HN 0.259 nan 8.230 nan 0.000 0.432 174 V N -0.858 118.769 119.914 -0.478 0.000 2.358 174 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 174 V C 2.668 178.628 176.094 -0.224 0.000 1.047 174 V CA 1.369 63.451 62.300 -0.363 0.000 1.035 174 V CB -0.432 31.052 31.823 -0.566 0.000 0.658 174 V HN 0.275 nan 8.190 nan 0.000 0.452 175 V N -0.079 119.695 119.914 -0.234 0.000 2.488 175 V HA -0.035 4.085 4.120 -0.000 0.000 0.246 175 V C 1.057 177.229 176.094 0.130 0.000 1.046 175 V CA 1.439 63.718 62.300 -0.036 0.000 1.053 175 V CB -0.510 31.339 31.823 0.043 0.000 0.679 175 V HN 0.715 nan 8.190 nan 0.000 0.458 176 F N -1.051 118.963 119.950 0.107 0.000 2.622 176 F HA 0.546 5.073 4.527 -0.000 0.000 0.338 176 F C -1.918 174.073 175.800 0.318 0.000 1.334 176 F CA -2.746 55.365 58.000 0.185 0.000 1.179 176 F CB 0.082 39.190 39.000 0.180 0.000 1.471 176 F HN -0.066 nan 8.300 nan 0.000 0.576 177 P HA -0.143 nan 4.420 nan 0.000 0.220 177 P C 0.443 177.996 177.300 0.422 0.000 1.148 177 P CA 1.324 64.550 63.100 0.210 0.000 0.803 177 P CB 0.384 32.111 31.700 0.044 0.000 0.782 178 D N -0.400 120.222 120.400 0.370 0.000 2.349 178 D HA 0.143 4.783 4.640 -0.000 0.000 0.224 178 D C 1.463 178.048 176.300 0.475 0.000 1.029 178 D CA 0.965 55.172 54.000 0.346 0.000 0.879 178 D CB -0.150 40.776 40.800 0.209 0.000 0.906 178 D HN 0.186 nan 8.370 nan 0.000 0.528 179 G N 0.481 109.601 108.800 0.533 0.000 2.750 179 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.228 179 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.228 179 G C -0.398 174.556 174.900 0.090 0.000 1.367 179 G CA -0.211 45.081 45.100 0.320 0.000 0.871 179 G HN 0.550 nan 8.290 nan 0.000 0.560 180 V N 0.432 120.225 119.914 -0.200 0.000 2.487 180 V HA 0.849 4.969 4.120 -0.000 0.000 0.298 180 V C 0.774 176.513 176.094 -0.592 0.000 1.028 180 V CA 0.707 62.784 62.300 -0.371 0.000 0.860 180 V CB 1.280 32.878 31.823 -0.375 0.000 0.991 180 V HN 2.277 nan 8.190 nan 0.000 0.427 181 G N 6.837 115.192 108.800 -0.742 0.000 2.415 181 G HA2 0.583 4.543 3.960 -0.000 0.000 0.269 181 G HA3 0.583 4.543 3.960 -0.000 0.000 0.269 181 G C -0.536 174.152 174.900 -0.353 0.000 1.209 181 G CA -0.619 44.110 45.100 -0.618 0.000 0.835 181 G HN 0.781 nan 8.290 nan 0.000 0.534 182 I N 1.937 122.334 120.570 -0.288 0.000 2.433 182 I HA 0.385 4.555 4.170 -0.000 0.000 0.292 182 I C 0.096 176.106 176.117 -0.179 0.000 1.001 182 I CA -0.693 60.446 61.300 -0.269 0.000 1.119 182 I CB 1.339 39.158 38.000 -0.301 0.000 1.289 182 I HN 0.222 nan 8.210 nan 0.000 0.438 183 L N 6.440 127.566 121.223 -0.163 0.000 2.416 183 L HA 0.506 4.846 4.340 -0.000 0.000 0.262 183 L C -1.998 174.766 176.870 -0.176 0.000 1.093 183 L CA -1.670 53.071 54.840 -0.165 0.000 0.801 183 L CB 1.306 43.234 42.059 -0.218 0.000 1.191 183 L HN 0.364 nan 8.230 nan 0.000 0.459 184 P HA -0.056 nan 4.420 nan 0.000 0.274 184 P C -0.982 176.257 177.300 -0.102 0.000 1.237 184 P CA -0.498 62.550 63.100 -0.087 0.000 0.793 184 P CB 0.405 32.078 31.700 -0.045 0.000 0.977 185 W N 3.158 124.344 121.300 -0.190 0.000 2.257 185 W HA 0.198 4.858 4.660 -0.000 0.000 0.337 185 W C -0.598 175.817 176.519 -0.173 0.000 1.321 185 W CA 0.558 57.804 57.345 -0.165 0.000 1.267 185 W CB 0.096 29.576 29.460 0.034 0.000 1.187 185 W HN 0.227 nan 8.180 nan 0.000 0.565 186 M N 5.255 124.184 119.600 -1.118 0.000 2.575 186 M HA 0.263 4.743 4.480 -0.000 0.000 0.284 186 M C -0.809 174.524 176.300 -1.612 0.000 1.253 186 M CA -1.366 53.314 55.300 -1.033 0.000 0.861 186 M CB 1.630 33.808 32.600 -0.703 0.000 1.733 186 M HN -0.049 nan 8.290 nan 0.000 0.462 187 V N 3.847 123.204 119.914 -0.928 0.000 2.529 187 V HA 0.147 4.267 4.120 -0.000 0.000 0.292 187 V C -1.839 173.937 176.094 -0.530 0.000 1.028 187 V CA -0.748 61.187 62.300 -0.608 0.000 1.074 187 V CB 0.002 31.721 31.823 -0.172 0.000 0.958 187 V HN 0.599 nan 8.190 nan 0.000 0.481 188 P HA 0.247 nan 4.420 nan 0.000 0.274 188 P C 0.680 177.927 177.300 -0.089 0.000 1.246 188 P CA 0.620 63.575 63.100 -0.241 0.000 0.795 188 P CB 0.915 32.682 31.700 0.111 0.000 1.006 189 G N -0.335 108.453 108.800 -0.019 0.000 2.143 189 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.248 189 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.248 189 G C 0.249 175.134 174.900 -0.025 0.000 0.991 189 G CA 0.504 45.623 45.100 0.032 0.000 0.689 189 G HN 0.945 nan 8.290 nan 0.000 0.522 190 T N -3.613 110.888 114.554 -0.089 0.000 2.949 190 T HA 0.637 4.987 4.350 -0.000 0.000 0.287 190 T C 0.727 175.373 174.700 -0.090 0.000 1.034 190 T CA 0.298 62.344 62.100 -0.090 0.000 1.018 190 T CB 1.906 70.696 68.868 -0.130 0.000 1.135 190 T HN -0.113 nan 8.240 nan 0.000 0.532 191 D N 0.090 120.448 120.400 -0.070 0.000 2.178 191 D HA 0.001 4.641 4.640 -0.000 0.000 0.202 191 D C 1.747 177.992 176.300 -0.092 0.000 0.974 191 D CA 0.931 54.895 54.000 -0.060 0.000 0.841 191 D CB 0.069 40.846 40.800 -0.038 0.000 0.953 191 D HN 0.672 nan 8.370 nan 0.000 0.478 192 E N 0.496 120.626 120.200 -0.117 0.000 2.047 192 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 192 E C 2.010 178.486 176.600 -0.207 0.000 0.987 192 E CA 0.411 56.726 56.400 -0.142 0.000 0.799 192 E CB -0.212 29.404 29.700 -0.140 0.000 0.752 192 E HN 0.313 nan 8.360 nan 0.000 0.449 193 I N 0.374 120.768 120.570 -0.293 0.000 2.394 193 I HA -0.144 4.026 4.170 -0.000 0.000 0.251 193 I C 1.973 177.901 176.117 -0.314 0.000 1.136 193 I CA 1.200 62.228 61.300 -0.453 0.000 1.425 193 I CB -0.222 37.325 38.000 -0.754 0.000 1.079 193 I HN 0.198 nan 8.210 nan 0.000 0.425 194 G N -0.201 108.483 108.800 -0.193 0.000 2.433 194 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.216 194 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.216 194 G C 1.468 176.301 174.900 -0.112 0.000 1.186 194 G CA 0.679 45.708 45.100 -0.119 0.000 0.779 194 G HN 0.346 nan 8.290 nan 0.000 0.543 195 Q N 0.165 119.905 119.800 -0.100 0.000 2.061 195 Q HA 0.025 4.365 4.340 -0.000 0.000 0.204 195 Q C 2.878 178.822 176.000 -0.094 0.000 0.984 195 Q CA 1.952 57.708 55.803 -0.078 0.000 0.846 195 Q CB -0.415 28.281 28.738 -0.070 0.000 0.902 195 Q HN 0.443 nan 8.270 nan 0.000 0.421 196 A N -0.757 121.984 122.820 -0.132 0.000 1.933 196 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 196 A C 2.222 179.737 177.584 -0.115 0.000 1.175 196 A CA 1.936 53.893 52.037 -0.133 0.000 0.628 196 A CB -0.889 17.998 19.000 -0.189 0.000 0.814 196 A HN 0.424 nan 8.150 nan 0.000 0.444 197 T N 0.196 114.669 114.554 -0.135 0.000 2.737 197 T HA 0.024 4.374 4.350 -0.000 0.000 0.265 197 T C 2.259 176.889 174.700 -0.118 0.000 1.038 197 T CA 1.494 63.516 62.100 -0.130 0.000 1.144 197 T CB -0.454 68.271 68.868 -0.238 0.000 0.866 197 T HN 0.588 nan 8.240 nan 0.000 0.434 198 A N 1.225 123.984 122.820 -0.102 0.000 1.940 198 A HA -0.164 4.155 4.320 -0.000 0.000 0.219 198 A C 2.325 179.887 177.584 -0.038 0.000 1.176 198 A CA 1.385 53.386 52.037 -0.059 0.000 0.631 198 A CB -0.612 18.369 19.000 -0.032 0.000 0.814 198 A HN 0.416 nan 8.150 nan 0.000 0.446 199 Q N -0.772 119.003 119.800 -0.041 0.000 2.050 199 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 199 Q C 1.918 177.909 176.000 -0.016 0.000 0.980 199 Q CA 1.469 57.254 55.803 -0.029 0.000 0.840 199 Q CB -0.166 28.549 28.738 -0.037 0.000 0.898 199 Q HN 0.653 nan 8.270 nan 0.000 0.424 200 E N -0.021 120.176 120.200 -0.005 0.000 2.153 200 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 200 E C 1.828 178.471 176.600 0.072 0.000 0.988 200 E CA 0.641 57.080 56.400 0.064 0.000 0.811 200 E CB -0.048 29.681 29.700 0.049 0.000 0.746 200 E HN 0.348 nan 8.360 nan 0.000 0.466 201 M N 0.605 120.211 119.600 0.011 0.000 2.539 201 M HA -0.116 4.364 4.480 -0.000 0.000 0.261 201 M C 1.730 178.022 176.300 -0.014 0.000 1.069 201 M CA 1.117 56.419 55.300 0.003 0.000 1.081 201 M CB -0.587 32.001 32.600 -0.020 0.000 1.412 201 M HN 0.116 nan 8.290 nan 0.000 0.482 202 Q N -0.277 119.504 119.800 -0.032 0.000 2.297 202 Q HA -0.111 4.229 4.340 -0.000 0.000 0.204 202 Q C 1.367 177.307 176.000 -0.100 0.000 0.962 202 Q CA 0.980 56.755 55.803 -0.047 0.000 0.879 202 Q CB 0.129 28.843 28.738 -0.041 0.000 0.947 202 Q HN 0.493 nan 8.270 nan 0.000 0.462 203 K N -1.078 119.202 120.400 -0.201 0.000 2.412 203 K HA 0.168 4.488 4.320 -0.000 0.000 0.202 203 K C -0.394 175.851 176.600 -0.591 0.000 1.102 203 K CA 0.145 56.175 56.287 -0.428 0.000 1.027 203 K CB 0.852 32.979 32.500 -0.623 0.000 0.931 203 K HN 0.154 nan 8.250 nan 0.000 0.557 204 H N -1.673 117.404 119.070 0.012 0.000 2.928 204 H HA 0.156 4.712 4.556 -0.000 0.000 0.371 204 H C 0.268 175.601 175.328 0.008 0.000 1.186 204 H CA -0.716 55.343 56.048 0.019 0.000 1.134 204 H CB 1.938 31.693 29.762 -0.012 0.000 1.824 204 H HN -0.074 nan 8.280 nan 0.000 0.554 205 S N 0.667 116.456 115.700 0.148 0.000 2.540 205 S HA 0.200 4.670 4.470 -0.000 0.000 0.218 205 S C -0.077 174.532 174.600 0.014 0.000 0.977 205 S CA -0.029 58.216 58.200 0.074 0.000 0.918 205 S CB 0.327 63.580 63.200 0.089 0.000 0.806 205 S HN 0.190 nan 8.310 nan 0.000 0.496 206 L N 2.175 123.386 121.223 -0.019 0.000 2.385 206 L HA 0.692 5.032 4.340 -0.000 0.000 0.273 206 L C -1.006 175.774 176.870 -0.151 0.000 0.990 206 L CA -0.947 53.809 54.840 -0.140 0.000 0.821 206 L CB 1.907 43.788 42.059 -0.297 0.000 1.279 206 L HN 0.087 nan 8.230 nan 0.000 0.412 207 V N 4.909 124.728 119.914 -0.158 0.000 2.638 207 V HA 0.526 4.646 4.120 -0.000 0.000 0.306 207 V C -0.274 175.696 176.094 -0.207 0.000 1.052 207 V CA -0.690 61.509 62.300 -0.169 0.000 0.885 207 V CB 2.348 34.102 31.823 -0.115 0.000 0.999 207 V HN 0.502 nan 8.190 nan 0.000 0.424 208 L N 3.302 124.385 121.223 -0.233 0.000 2.322 208 L HA 0.533 4.873 4.340 -0.000 0.000 0.279 208 L C -1.249 175.610 176.870 -0.018 0.000 1.036 208 L CA -0.375 54.320 54.840 -0.242 0.000 0.807 208 L CB 1.812 43.592 42.059 -0.465 0.000 1.226 208 L HN 0.592 nan 8.230 nan 0.000 0.433 209 W N 3.784 124.923 121.300 -0.269 0.000 2.299 209 W HA 0.393 5.053 4.660 0.000 0.000 0.319 209 W C -2.155 174.200 176.519 -0.272 0.000 1.008 209 W CA -3.165 54.006 57.345 -0.290 0.000 1.384 209 W CB 0.344 29.612 29.460 -0.320 0.000 1.220 209 W HN 0.164 nan 8.180 nan 0.000 0.402 210 P HA -0.116 nan 4.420 nan 0.000 0.264 210 P C 0.070 177.109 177.300 -0.435 0.000 1.173 210 P CA 0.831 63.548 63.100 -0.638 0.000 0.761 210 P CB 0.100 31.139 31.700 -1.101 0.000 0.794 211 F N -1.893 118.027 119.950 -0.051 0.000 3.048 211 F HA -0.318 4.209 4.527 -0.000 0.000 0.287 211 F C 1.111 177.056 175.800 0.241 0.000 0.796 211 F CA 1.045 59.058 58.000 0.021 0.000 1.111 211 F CB -2.154 36.852 39.000 0.011 0.000 1.320 211 F HN 0.613 nan 8.300 nan 0.000 0.430 212 H N -1.576 117.600 119.070 0.177 0.000 2.460 212 H HA 0.569 5.125 4.556 -0.000 0.000 0.140 212 H C 1.243 176.553 175.328 -0.030 0.000 1.101 212 H CA 0.389 56.502 56.048 0.109 0.000 1.101 212 H CB 1.295 31.211 29.762 0.257 0.000 0.893 212 H HN 0.212 nan 8.280 nan 0.000 0.286 213 G N 0.751 109.696 108.800 0.242 0.000 2.392 213 G HA2 0.335 4.295 3.960 -0.000 0.000 0.260 213 G HA3 0.335 4.295 3.960 -0.000 0.000 0.260 213 G C -1.968 172.882 174.900 -0.085 0.000 1.226 213 G CA 0.056 45.199 45.100 0.072 0.000 0.913 213 G HN 0.419 nan 8.290 nan 0.000 0.483 214 V N -0.686 119.117 119.914 -0.185 0.000 3.040 214 V HA 0.921 5.041 4.120 -0.000 0.000 0.312 214 V C -1.665 174.250 176.094 -0.299 0.000 1.115 214 V CA -0.992 61.149 62.300 -0.264 0.000 0.998 214 V CB 1.969 33.597 31.823 -0.326 0.000 1.042 214 V HN 0.728 nan 8.190 nan 0.000 0.433 215 F N 2.314 122.006 119.950 -0.429 0.000 2.556 215 F HA 0.877 5.404 4.527 -0.000 0.000 0.314 215 F C 0.539 176.168 175.800 -0.284 0.000 1.106 215 F CA -0.087 57.675 58.000 -0.397 0.000 0.911 215 F CB 2.438 41.118 39.000 -0.534 0.000 1.190 215 F HN 0.709 nan 8.300 nan 0.000 0.448 216 G N 0.717 109.452 108.800 -0.108 0.000 2.612 216 G HA2 0.560 4.520 3.960 -0.000 0.000 0.298 216 G HA3 0.560 4.520 3.960 -0.000 0.000 0.298 216 G C -1.754 173.130 174.900 -0.026 0.000 1.336 216 G CA -0.792 44.264 45.100 -0.074 0.000 0.953 216 G HN 0.608 nan 8.290 nan 0.000 0.482 217 S N -1.063 114.636 115.700 -0.001 0.000 2.542 217 S HA 0.935 5.405 4.470 -0.000 0.000 0.293 217 S C 0.018 174.651 174.600 0.055 0.000 1.089 217 S CA 0.202 58.411 58.200 0.016 0.000 0.961 217 S CB 1.708 64.910 63.200 0.004 0.000 1.062 217 S HN 1.837 nan 8.310 nan 0.000 0.483 218 G N 2.256 111.104 108.800 0.081 0.000 2.506 218 G HA2 0.491 4.451 3.960 -0.000 0.000 0.292 218 G HA3 0.491 4.451 3.960 -0.000 0.000 0.292 218 G C -2.904 172.064 174.900 0.113 0.000 1.425 218 G CA -0.821 44.337 45.100 0.096 0.000 0.788 218 G HN 0.407 nan 8.290 nan 0.000 0.490 219 P HA 0.087 nan 4.420 nan 0.000 0.220 219 P C 0.972 178.342 177.300 0.116 0.000 1.152 219 P CA 1.595 64.755 63.100 0.099 0.000 0.812 219 P CB 0.201 31.946 31.700 0.075 0.000 0.792 220 T N -4.881 109.747 114.554 0.124 0.000 2.865 220 T HA 0.365 4.715 4.350 -0.000 0.000 0.294 220 T C 0.770 175.574 174.700 0.173 0.000 1.119 220 T CA -0.817 61.369 62.100 0.144 0.000 1.007 220 T CB 0.721 69.650 68.868 0.102 0.000 1.225 220 T HN -0.308 nan 8.240 nan 0.000 0.515 221 L N 0.972 122.315 121.223 0.200 0.000 2.012 221 L HA -0.016 4.324 4.340 -0.000 0.000 0.210 221 L C 2.195 179.187 176.870 0.204 0.000 1.073 221 L CA 1.933 56.897 54.840 0.207 0.000 0.748 221 L CB -1.375 40.806 42.059 0.204 0.000 0.891 221 L HN 0.765 nan 8.230 nan 0.000 0.431 222 D N -0.737 119.757 120.400 0.156 0.000 2.117 222 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 222 D C 2.112 178.531 176.300 0.198 0.000 0.987 222 D CA 0.975 55.063 54.000 0.147 0.000 0.829 222 D CB 0.087 40.939 40.800 0.086 0.000 0.961 222 D HN 0.431 nan 8.370 nan 0.000 0.460 223 E N 0.129 120.425 120.200 0.161 0.000 2.107 223 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 223 E C 2.038 178.740 176.600 0.170 0.000 0.982 223 E CA 0.839 57.331 56.400 0.153 0.000 0.809 223 E CB -0.364 29.407 29.700 0.119 0.000 0.756 223 E HN 0.268 nan 8.360 nan 0.000 0.459 224 T N 1.445 116.106 114.554 0.179 0.000 2.737 224 T HA -0.121 4.229 4.350 -0.000 0.000 0.265 224 T C 1.627 176.437 174.700 0.184 0.000 1.038 224 T CA 0.950 63.143 62.100 0.155 0.000 1.144 224 T CB -0.465 68.494 68.868 0.152 0.000 0.866 224 T HN 0.145 nan 8.240 nan 0.000 0.434 225 F N 2.038 122.060 119.950 0.120 0.000 2.134 225 F HA 0.010 4.537 4.527 -0.000 0.000 0.299 225 F C 2.447 178.346 175.800 0.166 0.000 1.097 225 F CA 1.370 59.468 58.000 0.162 0.000 1.264 225 F CB -0.639 38.459 39.000 0.163 0.000 1.001 225 F HN 0.194 nan 8.300 nan 0.000 0.479 226 G N 0.393 109.440 108.800 0.411 0.000 2.432 226 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.219 226 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.219 226 G C 1.530 176.528 174.900 0.163 0.000 1.135 226 G CA 0.992 46.267 45.100 0.293 0.000 0.767 226 G HN 0.444 nan 8.290 nan 0.000 0.550 227 L N 0.549 121.846 121.223 0.123 0.000 2.027 227 L HA 0.128 4.468 4.340 -0.000 0.000 0.206 227 L C 2.623 179.484 176.870 -0.014 0.000 1.074 227 L CA 1.400 56.295 54.840 0.092 0.000 0.745 227 L CB -0.383 41.722 42.059 0.075 0.000 0.898 227 L HN 0.238 nan 8.230 nan 0.000 0.433 228 I N -0.295 120.206 120.570 -0.114 0.000 2.252 228 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 228 I C 2.153 178.111 176.117 -0.266 0.000 1.102 228 I CA 1.486 62.616 61.300 -0.284 0.000 1.385 228 I CB -0.487 37.264 38.000 -0.415 0.000 1.064 228 I HN 0.342 nan 8.210 nan 0.000 0.414 229 D N 0.604 120.928 120.400 -0.127 0.000 2.144 229 D HA -0.161 4.479 4.640 -0.000 0.000 0.199 229 D C 2.097 178.456 176.300 0.098 0.000 0.984 229 D CA 1.522 55.572 54.000 0.083 0.000 0.834 229 D CB 0.049 40.989 40.800 0.232 0.000 0.955 229 D HN 0.185 nan 8.370 nan 0.000 0.465 230 T N -0.253 114.370 114.554 0.114 0.000 2.708 230 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 230 T C 1.965 176.787 174.700 0.203 0.000 1.037 230 T CA 1.726 63.934 62.100 0.180 0.000 1.146 230 T CB -0.574 68.444 68.868 0.250 0.000 0.865 230 T HN 0.242 nan 8.240 nan 0.000 0.435 231 A N 1.465 124.363 122.820 0.129 0.000 1.908 231 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 231 A C 2.210 179.782 177.584 -0.019 0.000 1.181 231 A CA 2.113 54.151 52.037 0.001 0.000 0.627 231 A CB -0.633 18.156 19.000 -0.353 0.000 0.818 231 A HN 0.499 nan 8.150 nan 0.000 0.445 232 E N -0.015 120.123 120.200 -0.103 0.000 2.150 232 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 232 E C 1.905 178.531 176.600 0.043 0.000 0.985 232 E CA 1.608 57.951 56.400 -0.095 0.000 0.814 232 E CB -0.127 29.399 29.700 -0.291 0.000 0.752 232 E HN 0.434 nan 8.360 nan 0.000 0.466 233 K N 0.060 120.514 120.400 0.091 0.000 2.057 233 K HA -0.011 4.309 4.320 -0.000 0.000 0.206 233 K C 2.191 178.839 176.600 0.081 0.000 1.050 233 K CA 1.636 57.985 56.287 0.104 0.000 0.935 233 K CB -0.953 31.614 32.500 0.113 0.000 0.715 233 K HN 0.092 nan 8.250 nan 0.000 0.439 234 S N -0.360 115.400 115.700 0.100 0.000 2.359 234 S HA -0.122 4.348 4.470 -0.000 0.000 0.224 234 S C 1.963 176.600 174.600 0.062 0.000 1.035 234 S CA 1.492 59.750 58.200 0.096 0.000 1.018 234 S CB -0.640 62.666 63.200 0.176 0.000 0.876 234 S HN 0.468 nan 8.310 nan 0.000 0.448 235 A N 0.889 123.751 122.820 0.069 0.000 1.908 235 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 235 A C 2.168 179.776 177.584 0.039 0.000 1.181 235 A CA 1.947 54.020 52.037 0.061 0.000 0.627 235 A CB -0.992 18.052 19.000 0.074 0.000 0.818 235 A HN 0.749 nan 8.150 nan 0.000 0.445 236 Q N -0.192 119.635 119.800 0.046 0.000 2.061 236 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 236 Q C 1.988 177.992 176.000 0.007 0.000 0.984 236 Q CA 2.159 57.987 55.803 0.042 0.000 0.846 236 Q CB -0.263 28.515 28.738 0.066 0.000 0.902 236 Q HN 0.419 nan 8.270 nan 0.000 0.421 237 V N 1.317 121.229 119.914 -0.003 0.000 2.287 237 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 237 V C 2.428 178.448 176.094 -0.124 0.000 1.053 237 V CA 1.814 64.088 62.300 -0.043 0.000 1.027 237 V CB -0.673 31.131 31.823 -0.031 0.000 0.646 237 V HN 0.402 nan 8.190 nan 0.000 0.447 238 L N -0.328 120.800 121.223 -0.159 0.000 2.013 238 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 238 L C 2.492 179.141 176.870 -0.367 0.000 1.073 238 L CA 1.357 55.962 54.840 -0.392 0.000 0.753 238 L CB -0.888 41.003 42.059 -0.281 0.000 0.890 238 L HN 0.201 nan 8.230 nan 0.000 0.432 239 V N -0.160 119.702 119.914 -0.087 0.000 2.490 239 V HA -0.288 3.832 4.120 -0.000 0.000 0.250 239 V C 2.489 178.579 176.094 -0.006 0.000 1.061 239 V CA 1.789 64.106 62.300 0.029 0.000 1.064 239 V CB -0.532 31.333 31.823 0.069 0.000 0.670 239 V HN 0.423 nan 8.190 nan 0.000 0.461 240 K N -0.464 119.907 120.400 -0.048 0.000 2.031 240 K HA -0.080 4.240 4.320 -0.000 0.000 0.205 240 K C 2.067 178.632 176.600 -0.058 0.000 1.049 240 K CA 1.173 57.440 56.287 -0.033 0.000 0.939 240 K CB -0.347 32.136 32.500 -0.028 0.000 0.717 240 K HN 0.300 nan 8.250 nan 0.000 0.438 241 V N 0.844 120.669 119.914 -0.148 0.000 2.287 241 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 241 V C 1.937 177.976 176.094 -0.092 0.000 1.053 241 V CA 1.760 63.957 62.300 -0.172 0.000 1.027 241 V CB -0.659 30.989 31.823 -0.291 0.000 0.646 241 V HN 0.314 nan 8.190 nan 0.000 0.447 242 Y N 0.185 120.485 120.300 -0.000 0.000 2.293 242 Y HA -0.180 4.370 4.550 -0.000 0.000 0.291 242 Y C 2.763 178.663 175.900 0.001 0.000 1.137 242 Y CA 0.948 59.047 58.100 -0.003 0.000 1.202 242 Y CB -0.289 38.167 38.460 -0.007 0.000 0.990 242 Y HN 0.196 nan 8.280 nan 0.000 0.537 243 S N -0.103 115.677 115.700 0.133 0.000 2.474 243 S HA -0.103 4.367 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 0.936 59.182 58.200 0.077 0.000 0.949 243 S CB -0.202 63.029 63.200 0.051 0.000 0.766 243 S HN 0.440 nan 8.310 nan 0.000 0.517 244 M N 0.295 119.921 119.600 0.043 0.000 2.494 244 M HA 0.209 4.689 4.480 -0.000 0.000 0.232 244 M C 1.418 177.741 176.300 0.040 0.000 1.137 244 M CA 0.283 55.600 55.300 0.029 0.000 1.012 244 M CB 0.516 33.123 32.600 0.011 0.000 1.567 244 M HN 0.475 nan 8.290 nan 0.000 0.486 245 G N 0.127 108.966 108.800 0.064 0.000 2.201 245 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.212 245 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.212 245 G C 0.359 175.312 174.900 0.089 0.000 0.994 245 G CA -0.353 44.785 45.100 0.063 0.000 0.644 245 G HN 0.887 nan 8.290 nan 0.000 0.508 246 G N -0.857 108.017 108.800 0.124 0.000 2.497 246 G HA2 0.315 4.275 3.960 -0.000 0.000 0.686 246 G HA3 0.315 4.275 3.960 -0.000 0.000 0.686 246 G C -0.138 174.819 174.900 0.094 0.000 1.288 246 G CA -0.132 45.076 45.100 0.180 0.000 0.899 246 G HN 0.991 nan 8.290 nan 0.000 0.608 247 M N 0.987 120.648 119.600 0.101 0.000 2.269 247 M HA 0.207 4.687 4.480 -0.000 0.000 0.350 247 M C 1.617 177.942 176.300 0.040 0.000 1.429 247 M CA 0.592 55.919 55.300 0.046 0.000 1.063 247 M CB 0.902 33.534 32.600 0.053 0.000 1.841 247 M HN 0.713 nan 8.290 nan 0.000 0.455 248 K N 2.781 123.195 120.400 0.024 0.000 2.354 248 K HA 0.083 4.403 4.320 -0.000 0.000 0.194 248 K C 0.064 176.675 176.600 0.019 0.000 1.045 248 K CA 0.427 56.727 56.287 0.022 0.000 1.026 248 K CB 0.710 33.221 32.500 0.017 0.000 0.866 248 K HN 0.733 nan 8.250 nan 0.000 0.530 249 Q N -0.125 119.685 119.800 0.016 0.000 2.590 249 Q HA 0.391 4.731 4.340 -0.000 0.000 0.295 249 Q C -1.230 174.779 176.000 0.015 0.000 0.973 249 Q CA -0.730 55.083 55.803 0.016 0.000 0.768 249 Q CB 1.870 30.615 28.738 0.012 0.000 1.479 249 Q HN 0.014 nan 8.270 nan 0.000 0.419 250 T N -0.775 113.790 114.554 0.018 0.000 2.663 250 T HA 0.456 4.806 4.350 -0.000 0.000 0.305 250 T C -1.158 173.556 174.700 0.024 0.000 1.660 250 T CA -0.716 61.396 62.100 0.020 0.000 0.976 250 T CB 0.906 69.792 68.868 0.030 0.000 1.705 250 T HN 0.554 nan 8.240 nan 0.000 0.494 251 I N 3.592 124.180 120.570 0.029 0.000 2.598 251 I HA 0.246 4.416 4.170 -0.000 0.000 0.284 251 I C 1.211 177.353 176.117 0.041 0.000 1.140 251 I CA -0.129 61.188 61.300 0.029 0.000 1.420 251 I CB 0.866 38.883 38.000 0.028 0.000 1.387 251 I HN 0.667 nan 8.210 nan 0.000 0.553 252 S N 6.630 122.350 115.700 0.033 0.000 2.669 252 S HA 0.311 4.781 4.470 -0.000 0.000 0.270 252 S C 1.161 175.787 174.600 0.044 0.000 1.225 252 S CA -0.720 57.504 58.200 0.039 0.000 0.991 252 S CB 1.796 65.013 63.200 0.028 0.000 0.987 252 S HN 0.711 nan 8.310 nan 0.000 0.552 253 R N 0.539 121.071 120.500 0.053 0.000 2.096 253 R HA -0.184 4.156 4.340 -0.000 0.000 0.240 253 R C 2.216 178.536 176.300 0.033 0.000 1.139 253 R CA 2.113 58.248 56.100 0.058 0.000 0.952 253 R CB -0.660 29.676 30.300 0.060 0.000 0.854 253 R HN 0.958 nan 8.270 nan 0.000 0.436 254 E N 0.288 120.502 120.200 0.024 0.000 2.058 254 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 254 E C 1.691 178.294 176.600 0.004 0.000 0.997 254 E CA 1.659 58.067 56.400 0.014 0.000 0.801 254 E CB 0.054 29.762 29.700 0.013 0.000 0.746 254 E HN 0.468 nan 8.360 nan 0.000 0.450 255 E N 0.387 120.590 120.200 0.005 0.000 2.077 255 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 255 E C 2.325 178.910 176.600 -0.026 0.000 0.989 255 E CA 1.045 57.442 56.400 -0.005 0.000 0.800 255 E CB -0.094 29.606 29.700 0.000 0.000 0.746 255 E HN 0.299 nan 8.360 nan 0.000 0.452 256 L N 0.651 121.854 121.223 -0.034 0.000 2.043 256 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 256 L C 2.454 179.259 176.870 -0.108 0.000 1.075 256 L CA 1.101 55.881 54.840 -0.099 0.000 0.752 256 L CB -0.434 41.581 42.059 -0.074 0.000 0.891 256 L HN 0.172 nan 8.230 nan 0.000 0.432 257 I N -0.233 120.306 120.570 -0.052 0.000 2.179 257 I HA -0.297 3.873 4.170 -0.000 0.000 0.242 257 I C 2.782 178.880 176.117 -0.032 0.000 1.088 257 I CA 1.305 62.582 61.300 -0.039 0.000 1.357 257 I CB -0.465 37.529 38.000 -0.010 0.000 1.051 257 I HN 0.200 nan 8.210 nan 0.000 0.409 258 A N 0.388 123.196 122.820 -0.020 0.000 1.933 258 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 258 A C 2.248 179.833 177.584 0.003 0.000 1.175 258 A CA 1.516 53.547 52.037 -0.010 0.000 0.628 258 A CB -0.781 18.215 19.000 -0.005 0.000 0.814 258 A HN 0.381 nan 8.150 nan 0.000 0.444 259 L N 0.046 121.271 121.223 0.003 0.000 2.017 259 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 259 L C 2.470 179.386 176.870 0.076 0.000 1.073 259 L CA 2.373 57.245 54.840 0.053 0.000 0.745 259 L CB -1.058 40.974 42.059 -0.046 0.000 0.894 259 L HN 0.309 nan 8.230 nan 0.000 0.432 260 G N -1.004 107.773 108.800 -0.039 0.000 2.440 260 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 260 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 260 G C 1.724 176.632 174.900 0.013 0.000 1.154 260 G CA 0.842 45.918 45.100 -0.039 0.000 0.767 260 G HN 0.364 nan 8.290 nan 0.000 0.552 261 K N -0.059 120.339 120.400 -0.004 0.000 2.026 261 K HA -0.108 4.212 4.320 -0.000 0.000 0.208 261 K C 2.618 179.194 176.600 -0.039 0.000 1.048 261 K CA 1.336 57.613 56.287 -0.017 0.000 0.929 261 K CB -0.123 32.364 32.500 -0.023 0.000 0.713 261 K HN 0.165 nan 8.250 nan 0.000 0.439 262 R N 0.427 120.896 120.500 -0.053 0.000 2.120 262 R HA -0.090 4.249 4.340 -0.000 0.000 0.234 262 R C 1.291 177.369 176.300 -0.370 0.000 1.123 262 R CA 1.464 57.431 56.100 -0.222 0.000 0.975 262 R CB -0.246 29.885 30.300 -0.282 0.000 0.866 262 R HN 0.078 nan 8.270 nan 0.000 0.446 263 F N -0.172 119.743 119.950 -0.058 0.000 2.660 263 F HA 0.372 4.899 4.527 -0.000 0.000 0.302 263 F C 1.182 176.955 175.800 -0.045 0.000 1.103 263 F CA 0.285 58.253 58.000 -0.053 0.000 1.340 263 F CB 0.566 39.526 39.000 -0.068 0.000 1.048 263 F HN 0.233 nan 8.300 nan 0.000 0.551 264 G N 1.638 110.469 108.800 0.051 0.000 2.333 264 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.296 264 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.296 264 G C -0.519 174.406 174.900 0.042 0.000 1.059 264 G CA 0.215 45.332 45.100 0.028 0.000 1.050 264 G HN 0.246 nan 8.290 nan 0.000 0.508 265 V N -0.125 119.811 119.914 0.037 0.000 2.876 265 V HA 0.851 4.971 4.120 -0.000 0.000 0.312 265 V C 0.359 176.453 176.094 0.000 0.000 1.085 265 V CA 0.056 62.367 62.300 0.020 0.000 0.945 265 V CB 2.445 34.275 31.823 0.012 0.000 1.017 265 V HN 0.897 nan 8.190 nan 0.000 0.428 266 T N 5.615 120.178 114.554 0.015 0.000 2.801 266 T HA 0.565 4.915 4.350 -0.000 0.000 0.306 266 T C -2.584 172.143 174.700 0.045 0.000 1.020 266 T CA -1.723 60.390 62.100 0.022 0.000 0.948 266 T CB 1.214 70.101 68.868 0.032 0.000 0.962 266 T HN 0.441 nan 8.240 nan 0.000 0.465 267 P HA 0.167 nan 4.420 nan 0.000 0.268 267 P C -0.002 177.467 177.300 0.281 0.000 1.205 267 P CA -0.758 62.388 63.100 0.078 0.000 0.771 267 P CB 0.324 31.938 31.700 -0.142 0.000 0.858 268 L N 2.762 124.273 121.223 0.480 0.000 2.700 268 L HA -0.013 4.327 4.340 -0.000 0.000 0.276 268 L C 1.508 178.551 176.870 0.289 0.000 1.200 268 L CA 0.519 55.567 54.840 0.347 0.000 0.951 268 L CB -0.498 41.752 42.059 0.319 0.000 1.226 268 L HN 0.567 nan 8.230 nan 0.000 0.489 269 A N 3.333 126.260 122.820 0.179 0.000 1.883 269 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 269 A C 2.184 179.841 177.584 0.121 0.000 1.186 269 A CA 2.119 54.239 52.037 0.138 0.000 0.624 269 A CB -0.959 18.097 19.000 0.093 0.000 0.822 269 A HN 0.979 nan 8.150 nan 0.000 0.444 270 S N 0.321 116.076 115.700 0.092 0.000 2.383 270 S HA -0.035 4.435 4.470 -0.000 0.000 0.229 270 S C 2.049 176.679 174.600 0.049 0.000 1.030 270 S CA 1.421 59.657 58.200 0.059 0.000 1.002 270 S CB -0.716 62.508 63.200 0.040 0.000 0.829 270 S HN 0.945 nan 8.310 nan 0.000 0.467 271 A N 1.381 124.220 122.820 0.031 0.000 1.968 271 A HA 0.308 4.628 4.320 -0.000 0.000 0.217 271 A C 2.218 179.890 177.584 0.146 0.000 1.169 271 A CA 0.719 52.730 52.037 -0.042 0.000 0.638 271 A CB -0.608 18.136 19.000 -0.427 0.000 0.812 271 A HN 0.493 nan 8.150 nan 0.000 0.446 272 L N -0.849 120.546 121.223 0.286 0.000 2.156 272 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 272 L C 2.962 179.922 176.870 0.150 0.000 1.095 272 L CA 1.117 56.125 54.840 0.279 0.000 0.770 272 L CB -0.485 41.721 42.059 0.245 0.000 0.914 272 L HN 0.474 nan 8.230 nan 0.000 0.439 273 A N -0.188 122.699 122.820 0.111 0.000 1.972 273 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 273 A C 1.249 178.871 177.584 0.063 0.000 1.169 273 A CA 0.583 52.664 52.037 0.075 0.000 0.635 273 A CB -0.347 18.688 19.000 0.058 0.000 0.810 273 A HN 0.204 nan 8.150 nan 0.000 0.446 274 L N 0.000 121.260 121.223 0.062 0.000 2.949 274 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 274 L CA 0.000 54.868 54.840 0.047 0.000 0.813 274 L CB 0.000 42.081 42.059 0.037 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502