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 2uyv_1_D DATA FIRST_RESID 1 DATA SEQUENCE MQNITYSWFV QGMIKATTDA WLKGWDERNG GNLTLRLDDA DIAPYHDNFH DATA SEQUENCE QQPRYIPLSQ PMPLLANTPF IVTGSGKFFR NVQLDPAANL GIVKVDSDGA DATA SEQUENCE GYHILWGLTN EAVPTSELPA HFLSHCERIK ATNGKDRVIM HCHATNLIAL DATA SEQUENCE TYVLENDTAV FTRQLWEGST ECLVVFPDGV GILPWMVPGT DAIGQATAQE 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 0.000 176.272 176.300 -0.046 0.000 1.140 1 M CA 0.000 55.243 55.300 -0.095 0.000 0.988 1 M CB 0.000 32.486 32.600 -0.191 0.000 1.302 2 Q N 1.929 121.721 119.800 -0.013 0.000 2.394 2 Q HA 0.213 4.553 4.340 0.000 0.000 0.248 2 Q C -0.622 175.467 176.000 0.148 0.000 0.992 2 Q CA -0.245 55.620 55.803 0.104 0.000 0.888 2 Q CB 0.637 29.480 28.738 0.175 0.000 1.257 2 Q HN 0.746 nan 8.270 nan 0.000 0.462 3 N N 3.221 121.924 118.700 0.004 0.000 2.492 3 N HA -0.073 4.667 4.740 0.000 0.000 0.262 3 N C 0.851 176.162 175.510 -0.332 0.000 1.202 3 N CA 0.281 53.187 53.050 -0.239 0.000 0.926 3 N CB 0.587 38.680 38.487 -0.656 0.000 1.078 3 N HN 0.801 nan 8.380 nan 0.000 0.454 4 I N 2.657 122.945 120.570 -0.470 0.000 2.454 4 I HA -0.255 3.915 4.170 0.000 0.000 0.254 4 I C 2.057 177.583 176.117 -0.985 0.000 1.156 4 I CA 1.257 61.894 61.300 -1.104 0.000 1.433 4 I CB -0.089 37.251 38.000 -1.100 0.000 1.082 4 I HN 0.735 nan 8.210 nan 0.000 0.432 5 T N -2.270 111.868 114.554 -0.693 0.000 3.051 5 T HA -0.184 4.166 4.350 0.000 0.000 0.269 5 T C 1.320 175.854 174.700 -0.277 0.000 1.127 5 T CA 1.015 62.840 62.100 -0.459 0.000 1.107 5 T CB -0.617 68.129 68.868 -0.203 0.000 0.898 5 T HN 0.572 nan 8.240 nan 0.000 0.517 6 Y N 2.286 122.403 120.300 -0.306 0.000 2.493 6 Y HA 0.313 4.863 4.550 0.000 0.000 0.275 6 Y C 1.571 177.297 175.900 -0.291 0.000 1.183 6 Y CA -0.917 57.051 58.100 -0.220 0.000 1.258 6 Y CB 0.178 38.575 38.460 -0.106 0.000 1.108 6 Y HN 0.326 nan 8.280 nan 0.000 0.521 7 S N 0.793 116.211 115.700 -0.470 0.000 2.614 7 S HA -0.051 4.419 4.470 0.000 0.000 0.265 7 S C 1.219 175.476 174.600 -0.573 0.000 1.303 7 S CA -0.799 57.002 58.200 -0.665 0.000 1.000 7 S CB 0.384 62.608 63.200 -1.626 0.000 0.935 7 S HN 0.601 nan 8.310 nan 0.000 0.551 8 W N 1.874 122.942 121.300 -0.387 0.000 2.335 8 W HA -0.189 4.471 4.660 0.000 0.000 0.311 8 W C 1.517 177.928 176.519 -0.180 0.000 1.213 8 W CA 1.280 58.516 57.345 -0.182 0.000 1.274 8 W CB -1.422 28.033 29.460 -0.009 0.000 1.148 8 W HN 0.817 nan 8.180 nan 0.000 0.498 9 F N 1.056 120.309 119.950 -1.162 0.000 2.186 9 F HA -0.042 4.485 4.527 0.000 0.000 0.299 9 F C 2.271 177.776 175.800 -0.492 0.000 1.090 9 F CA 1.236 58.563 58.000 -1.121 0.000 1.307 9 F CB -1.687 36.359 39.000 -1.590 0.000 1.019 9 F HN -0.234 nan 8.300 nan 0.000 0.489 10 V N 0.650 120.116 119.914 -0.746 0.000 2.295 10 V HA -0.237 3.883 4.120 0.000 0.000 0.246 10 V C 2.652 178.615 176.094 -0.219 0.000 1.049 10 V CA 1.910 63.971 62.300 -0.399 0.000 1.024 10 V CB -0.738 30.745 31.823 -0.565 0.000 0.648 10 V HN 0.359 nan 8.190 nan 0.000 0.447 11 Q N 0.204 119.869 119.800 -0.225 0.000 2.124 11 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 11 Q C 2.387 178.365 176.000 -0.035 0.000 0.977 11 Q CA 1.810 57.559 55.803 -0.089 0.000 0.850 11 Q CB -0.866 27.840 28.738 -0.053 0.000 0.901 11 Q HN 0.686 nan 8.270 nan 0.000 0.429 12 G N 0.551 109.351 108.800 -0.000 0.000 2.418 12 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 12 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 12 G C 1.451 176.363 174.900 0.021 0.000 1.158 12 G CA 0.663 45.803 45.100 0.068 0.000 0.771 12 G HN 0.172 nan 8.290 nan 0.000 0.545 13 M N 0.406 120.004 119.600 -0.004 0.000 2.108 13 M HA 0.039 4.519 4.480 0.000 0.000 0.261 13 M C 2.656 178.916 176.300 -0.067 0.000 1.066 13 M CA 0.996 56.282 55.300 -0.022 0.000 1.107 13 M CB -0.995 31.599 32.600 -0.009 0.000 1.356 13 M HN 0.234 nan 8.290 nan 0.000 0.406 14 I N -0.128 120.408 120.570 -0.055 0.000 2.163 14 I HA -0.349 3.821 4.170 0.000 0.000 0.243 14 I C 2.626 178.705 176.117 -0.063 0.000 1.085 14 I CA 1.383 62.648 61.300 -0.058 0.000 1.347 14 I CB -0.502 37.477 38.000 -0.034 0.000 1.044 14 I HN 0.353 nan 8.210 nan 0.000 0.408 15 K N 1.314 121.680 120.400 -0.056 0.000 2.026 15 K HA -0.209 4.111 4.320 0.000 0.000 0.208 15 K C 2.208 178.735 176.600 -0.121 0.000 1.048 15 K CA 1.639 57.879 56.287 -0.078 0.000 0.929 15 K CB -0.124 32.333 32.500 -0.071 0.000 0.713 15 K HN 0.287 nan 8.250 nan 0.000 0.439 16 A N 0.903 123.663 122.820 -0.099 0.000 1.877 16 A HA -0.170 4.150 4.320 0.000 0.000 0.216 16 A C 2.259 179.849 177.584 0.010 0.000 1.186 16 A CA 2.467 54.465 52.037 -0.066 0.000 0.620 16 A CB -1.317 17.721 19.000 0.063 0.000 0.822 16 A HN 0.665 nan 8.150 nan 0.000 0.443 17 T N -3.019 111.440 114.554 -0.158 0.000 2.746 17 T HA -0.139 4.211 4.350 0.000 0.000 0.267 17 T C 1.814 176.538 174.700 0.039 0.000 1.039 17 T CA 2.090 63.960 62.100 -0.383 0.000 1.142 17 T CB -1.081 67.308 68.868 -0.798 0.000 0.866 17 T HN 0.332 nan 8.240 nan 0.000 0.444 18 T N 2.019 116.589 114.554 0.027 0.000 2.708 18 T HA -0.093 4.257 4.350 0.000 0.000 0.266 18 T C 1.734 176.530 174.700 0.160 0.000 1.037 18 T CA 1.511 63.690 62.100 0.132 0.000 1.146 18 T CB -0.617 68.283 68.868 0.053 0.000 0.865 18 T HN 0.409 nan 8.240 nan 0.000 0.435 19 D N 1.365 121.780 120.400 0.025 0.000 2.117 19 D HA -0.016 4.624 4.640 0.000 0.000 0.197 19 D C 2.338 178.686 176.300 0.079 0.000 0.987 19 D CA 1.212 55.182 54.000 -0.049 0.000 0.829 19 D CB -0.488 40.077 40.800 -0.391 0.000 0.961 19 D HN 0.403 nan 8.370 nan 0.000 0.460 20 A N 1.062 124.080 122.820 0.329 0.000 1.902 20 A HA -0.169 4.151 4.320 0.000 0.000 0.217 20 A C 2.147 179.828 177.584 0.161 0.000 1.181 20 A CA 1.299 53.543 52.037 0.345 0.000 0.623 20 A CB -1.227 18.226 19.000 0.754 0.000 0.818 20 A HN 0.523 nan 8.150 nan 0.000 0.443 21 W N 0.700 122.104 121.300 0.172 0.000 2.358 21 W HA -0.152 4.508 4.660 0.000 0.000 0.303 21 W C 1.386 177.892 176.519 -0.021 0.000 1.208 21 W CA 1.589 58.994 57.345 0.099 0.000 1.274 21 W CB -0.355 29.195 29.460 0.149 0.000 1.138 21 W HN 0.289 nan 8.180 nan 0.000 0.515 22 L N 1.125 122.174 121.223 -0.289 0.000 2.201 22 L HA -0.171 4.169 4.340 0.000 0.000 0.212 22 L C 2.539 179.139 176.870 -0.451 0.000 1.105 22 L CA 0.937 55.532 54.840 -0.408 0.000 0.775 22 L CB -0.697 41.276 42.059 -0.142 0.000 0.913 22 L HN -0.215 nan 8.230 nan 0.000 0.440 23 K N 0.252 120.326 120.400 -0.543 0.000 2.365 23 K HA 0.043 4.363 4.320 0.000 0.000 0.199 23 K C 1.341 177.556 176.600 -0.641 0.000 1.045 23 K CA 0.897 56.707 56.287 -0.794 0.000 0.962 23 K CB -0.042 31.361 32.500 -1.828 0.000 0.759 23 K HN 0.387 nan 8.250 nan 0.000 0.469 24 G N 0.524 109.013 108.800 -0.519 0.000 2.132 24 G HA2 -0.156 3.804 3.960 0.000 0.000 0.228 24 G HA3 -0.156 3.804 3.960 0.000 0.000 0.228 24 G C 0.234 175.134 174.900 0.001 0.000 1.000 24 G CA 0.122 45.037 45.100 -0.308 0.000 0.693 24 G HN 0.212 nan 8.290 nan 0.000 0.515 25 W N 0.562 121.794 121.300 -0.114 0.000 3.211 25 W HA 0.430 5.090 4.660 0.000 0.000 0.292 25 W C 0.151 176.562 176.519 -0.179 0.000 1.268 25 W CA 0.039 57.323 57.345 -0.103 0.000 1.702 25 W CB 0.005 29.401 29.460 -0.106 0.000 1.092 25 W HN 0.340 nan 8.180 nan 0.000 0.643 26 D N 1.002 121.426 120.400 0.040 0.000 2.656 26 D HA -0.013 4.627 4.640 0.000 0.000 0.303 26 D C 0.155 176.466 176.300 0.018 0.000 1.199 26 D CA -0.124 53.780 54.000 -0.161 0.000 0.797 26 D CB 0.509 41.070 40.800 -0.398 0.000 1.170 26 D HN -0.136 nan 8.370 nan 0.000 0.509 27 E N 1.366 121.575 120.200 0.015 0.000 2.415 27 E HA 0.071 4.421 4.350 0.000 0.000 0.262 27 E C 0.946 177.458 176.600 -0.146 0.000 1.038 27 E CA -0.275 56.172 56.400 0.079 0.000 0.921 27 E CB 1.462 31.197 29.700 0.059 0.000 0.950 27 E HN 0.402 nan 8.360 nan 0.000 0.438 28 R N 2.168 122.477 120.500 -0.319 0.000 3.793 28 R HA -0.326 4.014 4.340 0.000 0.000 0.464 28 R C 0.893 176.539 176.300 -1.090 0.000 0.241 28 R CA 2.405 57.908 56.100 -0.994 0.000 1.464 28 R CB -1.486 28.515 30.300 -0.500 0.000 0.954 28 R HN 0.921 nan 8.270 nan 0.000 0.583 29 N N 1.040 119.355 118.700 -0.641 0.000 2.235 29 N HA 0.098 4.838 4.740 0.000 0.000 0.209 29 N C 0.234 175.605 175.510 -0.232 0.000 1.122 29 N CA 0.586 53.477 53.050 -0.265 0.000 0.845 29 N CB 0.523 39.007 38.487 -0.006 0.000 1.004 29 N HN 0.578 nan 8.380 nan 0.000 0.499 30 G N 0.045 108.642 108.800 -0.338 0.000 2.305 30 G HA2 0.416 4.376 3.960 0.000 0.000 0.243 30 G HA3 0.416 4.376 3.960 0.000 0.000 0.243 30 G C 0.586 174.954 174.900 -0.886 0.000 1.288 30 G CA 0.492 45.255 45.100 -0.563 0.000 0.901 30 G HN 0.578 nan 8.290 nan 0.000 0.516 31 G N 1.646 110.015 108.800 -0.718 0.000 2.699 31 G HA2 0.289 4.249 3.960 0.000 0.000 0.686 31 G HA3 0.289 4.249 3.960 0.000 0.000 0.686 31 G C -0.653 174.128 174.900 -0.198 0.000 1.301 31 G CA -0.198 44.480 45.100 -0.703 0.000 0.816 31 G HN 1.931 nan 8.290 nan 0.000 0.595 32 N N -1.263 117.501 118.700 0.107 0.000 2.859 32 N HA 0.751 5.491 4.740 0.000 0.000 0.250 32 N C -1.281 174.450 175.510 0.368 0.000 1.341 32 N CA -1.008 52.227 53.050 0.308 0.000 0.881 32 N CB 1.864 40.415 38.487 0.107 0.000 1.516 32 N HN 0.931 nan 8.380 nan 0.000 0.503 33 L N 0.495 121.884 121.223 0.277 0.000 2.493 33 L HA 0.758 5.098 4.340 0.000 0.000 0.265 33 L C -1.319 175.690 176.870 0.232 0.000 0.954 33 L CA -0.421 54.588 54.840 0.281 0.000 0.844 33 L CB 2.161 44.318 42.059 0.164 0.000 1.302 33 L HN 1.024 nan 8.230 nan 0.000 0.405 34 T N 1.736 116.524 114.554 0.390 0.000 2.886 34 T HA 0.641 4.991 4.350 0.000 0.000 0.292 34 T C -1.110 173.895 174.700 0.508 0.000 1.012 34 T CA -0.670 61.686 62.100 0.426 0.000 0.982 34 T CB 2.081 71.278 68.868 0.548 0.000 1.018 34 T HN 0.367 nan 8.240 nan 0.000 0.451 35 L N 2.141 123.603 121.223 0.398 0.000 2.381 35 L HA 0.659 4.999 4.340 0.000 0.000 0.274 35 L C -0.063 176.890 176.870 0.137 0.000 0.988 35 L CA -0.912 54.106 54.840 0.298 0.000 0.824 35 L CB 1.869 44.035 42.059 0.178 0.000 1.263 35 L HN 0.882 nan 8.230 nan 0.000 0.410 36 R N 4.955 125.443 120.500 -0.021 0.000 2.316 36 R HA 0.574 4.914 4.340 0.000 0.000 0.314 36 R C -1.139 174.960 176.300 -0.335 0.000 1.069 36 R CA -0.199 55.561 56.100 -0.567 0.000 0.959 36 R CB 0.294 30.268 30.300 -0.543 0.000 0.987 36 R HN 0.822 nan 8.270 nan 0.000 0.446 37 L N 2.327 123.288 121.223 -0.437 0.000 2.347 37 L HA 0.509 4.849 4.340 0.000 0.000 0.268 37 L C -0.264 176.467 176.870 -0.231 0.000 1.019 37 L CA -1.170 53.505 54.840 -0.275 0.000 0.806 37 L CB 1.397 43.193 42.059 -0.437 0.000 1.339 37 L HN 0.592 nan 8.230 nan 0.000 0.463 38 D N -1.133 119.196 120.400 -0.118 0.000 2.299 38 D HA 0.156 4.796 4.640 0.000 0.000 0.243 38 D C 0.268 176.535 176.300 -0.056 0.000 0.982 38 D CA -0.469 53.487 54.000 -0.075 0.000 0.924 38 D CB 1.591 42.386 40.800 -0.008 0.000 1.238 38 D HN 0.388 nan 8.370 nan 0.000 0.484 39 D N 0.684 121.065 120.400 -0.032 0.000 2.133 39 D HA -0.183 4.457 4.640 0.000 0.000 0.195 39 D C 1.648 177.975 176.300 0.045 0.000 0.997 39 D CA 1.224 55.226 54.000 0.004 0.000 0.840 39 D CB 0.171 40.977 40.800 0.011 0.000 0.947 39 D HN 0.435 nan 8.370 nan 0.000 0.452 40 A N 1.331 124.180 122.820 0.049 0.000 1.978 40 A HA -0.199 4.120 4.320 0.000 0.000 0.220 40 A C 1.834 179.500 177.584 0.137 0.000 1.170 40 A CA 1.524 53.608 52.037 0.078 0.000 0.636 40 A CB -0.244 18.796 19.000 0.067 0.000 0.810 40 A HN 0.105 nan 8.150 nan 0.000 0.448 41 D N 0.230 120.717 120.400 0.144 0.000 2.097 41 D HA -0.157 4.483 4.640 0.000 0.000 0.195 41 D C 1.885 178.369 176.300 0.306 0.000 0.989 41 D CA 1.975 56.123 54.000 0.248 0.000 0.827 41 D CB -0.338 40.492 40.800 0.050 0.000 0.966 41 D HN 0.752 nan 8.370 nan 0.000 0.456 42 I N -2.013 118.656 120.570 0.166 0.000 3.603 42 I HA 0.226 4.396 4.170 0.000 0.000 0.297 42 I C 2.210 178.582 176.117 0.425 0.000 1.269 42 I CA 0.211 61.733 61.300 0.370 0.000 1.361 42 I CB -0.010 38.131 38.000 0.235 0.000 1.063 42 I HN -0.222 nan 8.210 nan 0.000 0.448 43 A N 2.513 125.483 122.820 0.249 0.000 1.917 43 A HA -0.081 4.239 4.320 0.000 0.000 0.219 43 A C 0.296 177.940 177.584 0.101 0.000 1.182 43 A CA 1.901 54.042 52.037 0.174 0.000 0.633 43 A CB -2.019 17.035 19.000 0.091 0.000 0.819 43 A HN 0.420 nan 8.150 nan 0.000 0.448 44 P HA -0.111 nan 4.420 nan 0.000 0.222 44 P C 0.116 177.127 177.300 -0.481 0.000 1.147 44 P CA 0.957 63.880 63.100 -0.296 0.000 0.790 44 P CB -0.129 31.246 31.700 -0.542 0.000 0.780 45 Y N -1.791 118.465 120.300 -0.074 0.000 2.625 45 Y HA 0.069 4.619 4.550 0.000 0.000 0.285 45 Y C 2.362 177.754 175.900 -0.847 0.000 1.168 45 Y CA -0.458 57.451 58.100 -0.319 0.000 1.250 45 Y CB -1.178 37.175 38.460 -0.179 0.000 1.130 45 Y HN 0.201 nan 8.280 nan 0.000 0.526 46 H N -1.047 117.586 119.070 -0.728 0.000 2.394 46 H HA -0.225 4.331 4.556 0.000 0.000 0.297 46 H C 0.735 175.588 175.328 -0.792 0.000 1.113 46 H CA 1.879 57.252 56.048 -1.127 0.000 1.277 46 H CB -0.365 29.181 29.762 -0.360 0.000 1.370 46 H HN 0.305 nan 8.280 nan 0.000 0.506 47 D N 0.412 120.156 120.400 -1.094 0.000 2.350 47 D HA -0.056 4.584 4.640 0.000 0.000 0.216 47 D C 1.460 177.581 176.300 -0.298 0.000 0.968 47 D CA 0.655 54.311 54.000 -0.573 0.000 0.894 47 D CB -0.224 40.254 40.800 -0.537 0.000 0.909 47 D HN 0.610 nan 8.370 nan 0.000 0.520 48 N N -1.148 117.359 118.700 -0.322 0.000 2.405 48 N HA 0.022 4.762 4.740 0.000 0.000 0.175 48 N C -0.231 175.405 175.510 0.210 0.000 1.051 48 N CA -0.297 52.735 53.050 -0.031 0.000 0.899 48 N CB 0.285 38.783 38.487 0.017 0.000 1.000 48 N HN -0.005 nan 8.380 nan 0.000 0.451 49 F N 1.686 121.705 119.950 0.116 0.000 2.539 49 F HA 0.052 4.579 4.527 0.000 0.000 0.340 49 F C 1.122 176.961 175.800 0.065 0.000 1.185 49 F CA -0.858 57.224 58.000 0.136 0.000 1.333 49 F CB -0.281 38.826 39.000 0.179 0.000 1.152 49 F HN 0.020 nan 8.300 nan 0.000 0.602 50 H N 0.653 119.923 119.070 0.334 0.000 2.815 50 H HA 0.074 4.630 4.556 0.000 0.000 0.350 50 H C 1.175 176.614 175.328 0.185 0.000 1.080 50 H CA 0.247 56.406 56.048 0.186 0.000 1.433 50 H CB 0.577 30.411 29.762 0.121 0.000 1.432 50 H HN 0.532 nan 8.280 nan 0.000 0.592 51 Q N 1.820 121.769 119.800 0.248 0.000 2.226 51 Q HA -0.141 4.199 4.340 0.000 0.000 0.204 51 Q C -0.007 176.095 176.000 0.169 0.000 0.975 51 Q CA 1.344 57.256 55.803 0.181 0.000 0.866 51 Q CB 0.240 29.053 28.738 0.125 0.000 0.915 51 Q HN 0.643 nan 8.270 nan 0.000 0.440 52 Q N 1.311 121.214 119.800 0.171 0.000 2.943 52 Q HA 0.353 4.693 4.340 0.000 0.000 0.327 52 Q C -2.452 173.629 176.000 0.134 0.000 0.937 52 Q CA -1.944 53.939 55.803 0.133 0.000 0.914 52 Q CB 1.506 30.297 28.738 0.089 0.000 1.339 52 Q HN 0.198 nan 8.270 nan 0.000 0.417 53 P HA -0.102 nan 4.420 nan 0.000 0.261 53 P C -0.467 176.925 177.300 0.154 0.000 1.173 53 P CA 0.463 63.674 63.100 0.186 0.000 0.760 53 P CB 0.551 32.413 31.700 0.270 0.000 0.783 54 R N 2.167 122.689 120.500 0.037 0.000 2.438 54 R HA 0.280 4.620 4.340 0.000 0.000 0.287 54 R C -0.301 175.991 176.300 -0.014 0.000 1.077 54 R CA -0.158 55.943 56.100 0.000 0.000 1.034 54 R CB 0.237 30.493 30.300 -0.072 0.000 0.993 54 R HN 0.490 nan 8.270 nan 0.000 0.459 55 Y N 3.171 123.344 120.300 -0.213 0.000 2.360 55 Y HA 0.520 5.070 4.550 0.000 0.000 0.337 55 Y C -0.754 174.926 175.900 -0.367 0.000 1.039 55 Y CA -0.877 56.968 58.100 -0.424 0.000 1.109 55 Y CB 0.982 39.134 38.460 -0.513 0.000 1.201 55 Y HN 0.431 nan 8.280 nan 0.000 0.458 56 I N 8.601 128.438 120.570 -1.221 0.000 2.478 56 I HA 0.340 4.510 4.170 0.000 0.000 0.287 56 I C -2.359 173.061 176.117 -1.162 0.000 1.042 56 I CA -2.317 58.415 61.300 -0.946 0.000 1.067 56 I CB 2.298 39.809 38.000 -0.816 0.000 1.233 56 I HN 0.492 nan 8.210 nan 0.000 0.431 57 P HA 0.055 nan 4.420 nan 0.000 0.271 57 P C -1.036 176.100 177.300 -0.274 0.000 1.233 57 P CA -0.337 62.570 63.100 -0.321 0.000 0.789 57 P CB 1.338 32.995 31.700 -0.071 0.000 0.951 58 L N 1.618 122.781 121.223 -0.100 0.000 2.307 58 L HA 0.171 4.511 4.340 0.000 0.000 0.284 58 L C 1.783 178.675 176.870 0.037 0.000 1.023 58 L CA 0.247 55.101 54.840 0.023 0.000 0.810 58 L CB 0.917 43.056 42.059 0.134 0.000 1.231 58 L HN 0.516 nan 8.230 nan 0.000 0.423 59 S N 2.704 118.430 115.700 0.043 0.000 2.399 59 S HA -0.249 4.221 4.470 0.000 0.000 0.235 59 S C 0.431 175.054 174.600 0.037 0.000 1.063 59 S CA 1.559 59.778 58.200 0.030 0.000 1.070 59 S CB -0.619 62.599 63.200 0.030 0.000 0.904 59 S HN 0.763 nan 8.310 nan 0.000 0.456 60 Q N -0.287 119.549 119.800 0.060 0.000 2.353 60 Q HA 0.654 4.994 4.340 0.000 0.000 0.275 60 Q C -3.582 172.461 176.000 0.071 0.000 1.029 60 Q CA -2.325 53.511 55.803 0.054 0.000 0.848 60 Q CB 1.227 29.993 28.738 0.046 0.000 1.390 60 Q HN -0.039 nan 8.270 nan 0.000 0.401 61 P HA -0.003 nan 4.420 nan 0.000 0.263 61 P C -0.953 176.385 177.300 0.063 0.000 1.175 61 P CA 0.624 63.761 63.100 0.061 0.000 0.761 61 P CB 0.310 32.038 31.700 0.047 0.000 0.794 62 M N 5.069 124.707 119.600 0.063 0.000 2.353 62 M HA 0.191 4.671 4.480 0.000 0.000 0.218 62 M C -1.738 174.579 176.300 0.029 0.000 1.044 62 M CA -1.449 53.879 55.300 0.047 0.000 0.615 62 M CB 2.075 34.701 32.600 0.042 0.000 1.531 62 M HN 0.202 nan 8.290 nan 0.000 0.378 63 P HA -0.202 nan 4.420 nan 0.000 0.216 63 P C 1.426 178.739 177.300 0.022 0.000 1.153 63 P CA 1.192 64.310 63.100 0.030 0.000 0.858 63 P CB 0.290 32.007 31.700 0.029 0.000 0.789 64 L N -0.770 120.466 121.223 0.021 0.000 2.351 64 L HA -0.085 4.255 4.340 0.000 0.000 0.220 64 L C 1.897 178.773 176.870 0.009 0.000 1.127 64 L CA 1.638 56.489 54.840 0.019 0.000 0.786 64 L CB -1.226 40.850 42.059 0.029 0.000 0.914 64 L HN -0.095 nan 8.230 nan 0.000 0.443 65 L N -0.336 120.882 121.223 -0.008 0.000 2.818 65 L HA 0.388 4.728 4.340 0.000 0.000 0.243 65 L C 1.042 177.908 176.870 -0.008 0.000 1.185 65 L CA -0.210 54.614 54.840 -0.027 0.000 0.988 65 L CB -0.536 41.442 42.059 -0.136 0.000 1.292 65 L HN 0.175 nan 8.230 nan 0.000 0.519 66 A N 0.545 123.372 122.820 0.011 0.000 2.540 66 A HA 0.067 4.387 4.320 0.000 0.000 0.239 66 A C 0.956 178.558 177.584 0.030 0.000 1.061 66 A CA 0.094 52.151 52.037 0.034 0.000 0.758 66 A CB -0.121 18.901 19.000 0.036 0.000 0.991 66 A HN 0.643 nan 8.150 nan 0.000 0.502 67 N N 0.179 118.911 118.700 0.053 0.000 2.708 67 N HA -0.143 4.597 4.740 0.000 0.000 0.249 67 N C -0.481 175.034 175.510 0.007 0.000 1.097 67 N CA 1.593 54.667 53.050 0.040 0.000 0.710 67 N CB -1.521 36.981 38.487 0.025 0.000 1.032 67 N HN 0.709 nan 8.380 nan 0.000 0.551 68 T N 1.906 116.466 114.554 0.010 0.000 2.758 68 T HA 0.385 4.735 4.350 0.000 0.000 0.285 68 T C -2.188 172.476 174.700 -0.059 0.000 0.981 68 T CA -1.068 60.985 62.100 -0.078 0.000 0.965 68 T CB 2.711 71.513 68.868 -0.110 0.000 0.927 68 T HN 0.022 nan 8.240 nan 0.000 0.448 69 P HA 0.574 nan 4.420 nan 0.000 0.288 69 P C -1.281 175.836 177.300 -0.305 0.000 1.267 69 P CA -0.582 62.447 63.100 -0.118 0.000 0.815 69 P CB 0.846 32.459 31.700 -0.145 0.000 0.989 70 F N 1.262 121.144 119.950 -0.113 0.000 2.599 70 F HA 0.527 5.054 4.527 0.000 0.000 0.311 70 F C 0.228 175.980 175.800 -0.080 0.000 1.076 70 F CA -1.042 56.903 58.000 -0.093 0.000 0.937 70 F CB 1.926 40.922 39.000 -0.006 0.000 1.282 70 F HN 0.150 nan 8.300 nan 0.000 0.460 71 I N 3.733 124.382 120.570 0.132 0.000 2.404 71 I HA 0.758 4.928 4.170 0.000 0.000 0.293 71 I C -1.256 174.949 176.117 0.145 0.000 0.992 71 I CA -0.712 60.650 61.300 0.103 0.000 1.149 71 I CB 0.985 39.013 38.000 0.046 0.000 1.315 71 I HN 0.483 nan 8.210 nan 0.000 0.446 72 V N 2.676 122.658 119.914 0.113 0.000 3.102 72 V HA 0.710 4.830 4.120 0.000 0.000 0.312 72 V C -0.128 175.993 176.094 0.046 0.000 1.135 72 V CA -0.394 61.941 62.300 0.057 0.000 1.022 72 V CB 1.529 33.322 31.823 -0.049 0.000 1.056 72 V HN 0.786 nan 8.190 nan 0.000 0.436 73 T N 0.289 114.859 114.554 0.026 0.000 2.909 73 T HA 0.700 5.050 4.350 0.000 0.000 0.289 73 T C 0.535 175.254 174.700 0.032 0.000 1.005 73 T CA 0.160 62.289 62.100 0.048 0.000 1.084 73 T CB 1.008 69.943 68.868 0.111 0.000 0.975 73 T HN 1.604 nan 8.240 nan 0.000 0.509 74 G N 0.701 109.530 108.800 0.048 0.000 2.539 74 G HA2 0.419 4.379 3.960 0.000 0.000 0.258 74 G HA3 0.419 4.379 3.960 0.000 0.000 0.258 74 G C -0.025 174.907 174.900 0.053 0.000 1.202 74 G CA -0.743 44.376 45.100 0.031 0.000 0.851 74 G HN 0.892 nan 8.290 nan 0.000 0.556 75 S N -0.434 115.286 115.700 0.034 0.000 2.531 75 S HA 0.428 4.898 4.470 0.000 0.000 0.279 75 S C 1.558 176.204 174.600 0.078 0.000 1.305 75 S CA 0.931 59.161 58.200 0.050 0.000 1.058 75 S CB 0.198 63.416 63.200 0.030 0.000 0.899 75 S HN 2.187 nan 8.310 nan 0.000 0.493 76 G N 3.647 112.511 108.800 0.106 0.000 2.168 76 G HA2 -0.200 3.760 3.960 0.000 0.000 0.263 76 G HA3 -0.200 3.760 3.960 0.000 0.000 0.263 76 G C -0.034 175.005 174.900 0.232 0.000 0.977 76 G CA 0.283 45.471 45.100 0.146 0.000 0.659 76 G HN 0.644 nan 8.290 nan 0.000 0.533 77 K N -0.190 120.341 120.400 0.218 0.000 2.144 77 K HA 0.594 4.914 4.320 0.000 0.000 0.270 77 K C -0.025 176.851 176.600 0.460 0.000 1.005 77 K CA -0.820 55.634 56.287 0.279 0.000 0.932 77 K CB 0.564 33.163 32.500 0.165 0.000 1.021 77 K HN 0.016 nan 8.250 nan 0.000 0.462 78 F N 1.827 121.805 119.950 0.046 0.000 2.411 78 F HA 0.170 4.697 4.527 0.000 0.000 0.350 78 F C 1.500 177.383 175.800 0.138 0.000 1.114 78 F CA -1.192 56.833 58.000 0.040 0.000 1.135 78 F CB 0.062 39.011 39.000 -0.085 0.000 1.120 78 F HN 0.397 nan 8.300 nan 0.000 0.495 79 F N 1.674 121.672 119.950 0.080 0.000 2.202 79 F HA -0.150 4.377 4.527 0.000 0.000 0.301 79 F C 2.466 178.244 175.800 -0.036 0.000 1.082 79 F CA 1.159 59.200 58.000 0.069 0.000 1.313 79 F CB -0.417 38.674 39.000 0.152 0.000 1.024 79 F HN 0.468 nan 8.300 nan 0.000 0.495 80 R N 0.633 121.089 120.500 -0.074 0.000 2.120 80 R HA -0.137 4.203 4.340 0.000 0.000 0.234 80 R C 1.291 177.418 176.300 -0.289 0.000 1.123 80 R CA 1.257 56.989 56.100 -0.614 0.000 0.975 80 R CB -0.406 29.063 30.300 -1.386 0.000 0.866 80 R HN 0.255 nan 8.270 nan 0.000 0.446 81 N N 0.036 118.668 118.700 -0.113 0.000 2.353 81 N HA -0.035 4.705 4.740 0.000 0.000 0.185 81 N C 1.646 177.124 175.510 -0.053 0.000 1.098 81 N CA 0.238 53.230 53.050 -0.097 0.000 0.872 81 N CB 0.211 38.630 38.487 -0.113 0.000 0.970 81 N HN -0.012 nan 8.380 nan 0.000 0.467 82 V N 1.470 121.367 119.914 -0.029 0.000 2.287 82 V HA -0.285 3.835 4.120 0.000 0.000 0.248 82 V C 2.613 178.693 176.094 -0.023 0.000 1.053 82 V CA 1.764 64.048 62.300 -0.027 0.000 1.027 82 V CB -0.585 31.197 31.823 -0.067 0.000 0.646 82 V HN 0.353 nan 8.190 nan 0.000 0.447 83 Q N -0.855 118.927 119.800 -0.030 0.000 2.077 83 Q HA -0.258 4.082 4.340 0.000 0.000 0.206 83 Q C 2.024 178.019 176.000 -0.008 0.000 0.989 83 Q CA 1.979 57.772 55.803 -0.016 0.000 0.853 83 Q CB -0.076 28.654 28.738 -0.013 0.000 0.907 83 Q HN 0.487 nan 8.270 nan 0.000 0.418 84 L N 0.093 121.304 121.223 -0.020 0.000 2.477 84 L HA 0.125 4.465 4.340 0.000 0.000 0.220 84 L C 0.021 176.885 176.870 -0.009 0.000 1.106 84 L CA 0.935 55.768 54.840 -0.013 0.000 0.851 84 L CB 0.680 42.724 42.059 -0.024 0.000 0.994 84 L HN 0.108 nan 8.230 nan 0.000 0.462 85 D N -1.657 118.733 120.400 -0.017 0.000 2.552 85 D HA 0.213 4.853 4.640 0.000 0.000 0.285 85 D C -1.984 174.312 176.300 -0.007 0.000 1.206 85 D CA -1.742 52.247 54.000 -0.019 0.000 0.826 85 D CB 1.224 41.996 40.800 -0.046 0.000 1.179 85 D HN -0.080 nan 8.370 nan 0.000 0.508 86 P HA -0.124 nan 4.420 nan 0.000 0.214 86 P C 1.258 178.597 177.300 0.065 0.000 1.163 86 P CA 1.496 64.659 63.100 0.106 0.000 0.883 86 P CB 0.324 32.140 31.700 0.193 0.000 0.788 87 A N -0.293 122.494 122.820 -0.056 0.000 1.972 87 A HA -0.119 4.201 4.320 0.000 0.000 0.219 87 A C 2.277 179.649 177.584 -0.354 0.000 1.169 87 A CA 2.094 53.821 52.037 -0.517 0.000 0.635 87 A CB -1.559 17.142 19.000 -0.499 0.000 0.810 87 A HN 0.217 nan 8.150 nan 0.000 0.446 88 A N -0.544 122.171 122.820 -0.175 0.000 2.016 88 A HA -0.045 4.275 4.320 0.000 0.000 0.217 88 A C 1.803 179.336 177.584 -0.086 0.000 1.162 88 A CA 1.283 53.244 52.037 -0.126 0.000 0.662 88 A CB -0.257 18.687 19.000 -0.093 0.000 0.812 88 A HN 0.563 nan 8.150 nan 0.000 0.450 89 N N -0.985 117.681 118.700 -0.056 0.000 2.322 89 N HA 0.244 4.984 4.740 0.000 0.000 0.181 89 N C -0.075 175.444 175.510 0.015 0.000 1.088 89 N CA 0.247 53.292 53.050 -0.008 0.000 0.885 89 N CB 0.596 39.090 38.487 0.011 0.000 1.013 89 N HN 0.345 nan 8.380 nan 0.000 0.472 90 L N -0.351 120.883 121.223 0.019 0.000 2.319 90 L HA 0.735 5.075 4.340 0.000 0.000 0.267 90 L C 0.172 177.096 176.870 0.090 0.000 1.011 90 L CA -0.990 53.912 54.840 0.104 0.000 0.818 90 L CB 2.257 44.460 42.059 0.239 0.000 1.316 90 L HN -0.123 nan 8.230 nan 0.000 0.432 91 G N 0.944 109.853 108.800 0.181 0.000 2.733 91 G HA2 0.663 4.623 3.960 0.000 0.000 0.297 91 G HA3 0.663 4.623 3.960 0.000 0.000 0.297 91 G C -1.561 173.511 174.900 0.287 0.000 1.422 91 G CA -0.429 44.792 45.100 0.202 0.000 0.942 91 G HN 0.379 nan 8.290 nan 0.000 0.510 92 I N 1.708 122.503 120.570 0.374 0.000 2.339 92 I HA 0.443 4.613 4.170 0.000 0.000 0.290 92 I C 0.209 176.410 176.117 0.140 0.000 0.994 92 I CA -0.978 60.456 61.300 0.224 0.000 1.191 92 I CB 1.665 39.787 38.000 0.203 0.000 1.343 92 I HN 0.395 nan 8.210 nan 0.000 0.458 93 V N 3.311 123.285 119.914 0.100 0.000 2.960 93 V HA 0.652 4.772 4.120 0.000 0.000 0.315 93 V C -0.686 175.498 176.094 0.149 0.000 1.087 93 V CA -0.843 61.522 62.300 0.107 0.000 0.982 93 V CB 2.006 33.770 31.823 -0.099 0.000 1.039 93 V HN 0.765 nan 8.190 nan 0.000 0.437 94 K N 2.526 123.053 120.400 0.213 0.000 2.545 94 K HA 0.626 4.946 4.320 0.000 0.000 0.252 94 K C -1.224 175.550 176.600 0.290 0.000 0.948 94 K CA -0.646 55.761 56.287 0.200 0.000 0.827 94 K CB 2.101 34.662 32.500 0.102 0.000 1.128 94 K HN 0.769 nan 8.250 nan 0.000 0.429 95 V N 4.144 124.203 119.914 0.241 0.000 2.673 95 V HA -0.088 4.032 4.120 0.000 0.000 0.303 95 V C 0.523 176.749 176.094 0.219 0.000 1.046 95 V CA -0.092 62.343 62.300 0.225 0.000 1.126 95 V CB 0.188 32.060 31.823 0.081 0.000 0.934 95 V HN 0.914 nan 8.190 nan 0.000 0.487 96 D N 3.453 124.019 120.400 0.276 0.000 2.372 96 D HA 0.013 4.653 4.640 0.000 0.000 0.243 96 D C 1.527 177.917 176.300 0.149 0.000 1.297 96 D CA 0.225 54.380 54.000 0.259 0.000 0.958 96 D CB 0.169 41.175 40.800 0.342 0.000 1.114 96 D HN 0.546 nan 8.370 nan 0.000 0.496 97 S N -0.947 114.822 115.700 0.115 0.000 2.420 97 S HA -0.274 4.196 4.470 0.000 0.000 0.237 97 S C 0.684 175.322 174.600 0.063 0.000 1.023 97 S CA 1.486 59.729 58.200 0.071 0.000 0.991 97 S CB -0.768 62.463 63.200 0.052 0.000 0.792 97 S HN 0.720 nan 8.310 nan 0.000 0.488 98 D N -1.376 119.070 120.400 0.078 0.000 2.650 98 D HA 0.400 5.040 4.640 0.000 0.000 0.265 98 D C 0.874 177.218 176.300 0.072 0.000 1.339 98 D CA -0.004 54.034 54.000 0.063 0.000 0.816 98 D CB -0.280 40.551 40.800 0.053 0.000 1.091 98 D HN 0.383 nan 8.370 nan 0.000 0.483 99 G N -0.025 108.827 108.800 0.086 0.000 2.341 99 G HA2 -0.218 3.742 3.960 0.000 0.000 0.292 99 G HA3 -0.218 3.742 3.960 0.000 0.000 0.292 99 G C 0.982 175.943 174.900 0.103 0.000 1.021 99 G CA 0.367 45.517 45.100 0.083 0.000 0.905 99 G HN 0.807 nan 8.290 nan 0.000 0.508 100 A N -1.445 121.456 122.820 0.134 0.000 2.044 100 A HA 0.703 5.023 4.320 0.000 0.000 0.213 100 A C 1.597 179.259 177.584 0.131 0.000 1.169 100 A CA 1.611 53.729 52.037 0.134 0.000 0.724 100 A CB 0.329 19.417 19.000 0.146 0.000 0.840 100 A HN 2.099 nan 8.150 nan 0.000 0.463 101 G N -2.136 106.748 108.800 0.139 0.000 2.494 101 G HA2 0.513 4.473 3.960 0.000 0.000 0.308 101 G HA3 0.513 4.473 3.960 0.000 0.000 0.308 101 G C -1.240 173.617 174.900 -0.071 0.000 1.263 101 G CA -0.002 44.998 45.100 -0.166 0.000 0.840 101 G HN 0.825 nan 8.290 nan 0.000 0.479 102 Y N -1.904 118.150 120.300 -0.411 0.000 2.625 102 Y HA 0.819 5.369 4.550 0.000 0.000 0.338 102 Y C -1.096 174.665 175.900 -0.232 0.000 1.123 102 Y CA -1.459 56.577 58.100 -0.107 0.000 1.046 102 Y CB 1.068 39.548 38.460 0.033 0.000 1.299 102 Y HN 0.622 nan 8.280 nan 0.000 0.464 103 H N 1.352 120.575 119.070 0.255 0.000 2.472 103 H HA 0.547 5.103 4.556 0.000 0.000 0.338 103 H C -0.817 174.644 175.328 0.222 0.000 1.133 103 H CA -0.838 55.331 56.048 0.202 0.000 1.216 103 H CB 1.787 31.664 29.762 0.192 0.000 1.497 103 H HN 0.689 nan 8.280 nan 0.000 0.500 104 I N 4.449 125.176 120.570 0.262 0.000 2.269 104 I HA -0.007 4.163 4.170 0.000 0.000 0.293 104 I C 0.748 176.996 176.117 0.218 0.000 1.106 104 I CA 0.131 61.552 61.300 0.202 0.000 1.248 104 I CB 0.375 38.431 38.000 0.093 0.000 1.444 104 I HN 0.553 nan 8.210 nan 0.000 0.497 105 L N 5.312 126.636 121.223 0.169 0.000 2.109 105 L HA 0.025 4.365 4.340 0.000 0.000 0.207 105 L C 0.350 177.420 176.870 0.333 0.000 1.086 105 L CA 0.896 55.768 54.840 0.052 0.000 0.760 105 L CB -0.108 41.646 42.059 -0.509 0.000 0.910 105 L HN 0.592 nan 8.230 nan 0.000 0.437 106 W N -0.662 120.729 121.300 0.152 0.000 3.372 106 W HA 0.490 5.150 4.660 0.000 0.000 0.315 106 W C 0.106 176.745 176.519 0.199 0.000 1.223 106 W CA 0.241 57.658 57.345 0.119 0.000 1.202 106 W CB 1.054 30.577 29.460 0.105 0.000 1.367 106 W HN 0.145 nan 8.180 nan 0.000 0.531 107 G N 2.757 110.993 108.800 -0.939 0.000 2.632 107 G HA2 -0.063 3.897 3.960 0.000 0.000 0.224 107 G HA3 -0.063 3.897 3.960 0.000 0.000 0.224 107 G C -0.290 174.464 174.900 -0.245 0.000 1.341 107 G CA -0.260 44.263 45.100 -0.962 0.000 0.880 107 G HN 1.780 nan 8.290 nan 0.000 0.566 108 L N -0.527 120.564 121.223 -0.219 0.000 3.737 108 L HA -0.164 4.176 4.340 0.000 0.000 0.418 108 L C 2.051 178.859 176.870 -0.103 0.000 1.216 108 L CA 2.564 57.340 54.840 -0.106 0.000 0.915 108 L CB -2.756 39.273 42.059 -0.049 0.000 1.834 108 L HN 2.126 nan 8.230 nan 0.000 0.943 109 T N -3.672 110.809 114.554 -0.121 0.000 2.716 109 T HA 0.220 4.570 4.350 0.000 0.000 0.335 109 T C 1.028 175.685 174.700 -0.071 0.000 1.081 109 T CA 0.289 62.344 62.100 -0.075 0.000 1.073 109 T CB 0.450 69.263 68.868 -0.092 0.000 0.993 109 T HN 0.576 nan 8.240 nan 0.000 0.547 110 N N 1.028 119.694 118.700 -0.056 0.000 2.696 110 N HA -0.213 4.527 4.740 0.000 0.000 0.256 110 N C 0.022 175.502 175.510 -0.050 0.000 1.031 110 N CA 1.200 54.220 53.050 -0.049 0.000 0.730 110 N CB -1.838 36.620 38.487 -0.049 0.000 0.894 110 N HN 0.937 nan 8.380 nan 0.000 0.544 111 E N -3.040 117.127 120.200 -0.056 0.000 2.805 111 E HA -0.300 4.050 4.350 0.000 0.000 0.266 111 E C 0.159 176.732 176.600 -0.045 0.000 1.092 111 E CA 0.895 57.264 56.400 -0.051 0.000 0.781 111 E CB -1.518 28.159 29.700 -0.038 0.000 1.379 111 E HN 0.715 nan 8.360 nan 0.000 0.433 112 A N 0.509 123.299 122.820 -0.049 0.000 2.304 112 A HA 0.635 4.955 4.320 0.000 0.000 0.271 112 A C 0.459 178.026 177.584 -0.028 0.000 1.091 112 A CA 0.052 52.068 52.037 -0.035 0.000 0.812 112 A CB 0.815 19.791 19.000 -0.039 0.000 1.056 112 A HN 0.494 nan 8.150 nan 0.000 0.489 113 V N -2.004 117.903 119.914 -0.011 0.000 3.102 113 V HA 0.737 4.857 4.120 0.000 0.000 0.312 113 V C -3.062 173.034 176.094 0.005 0.000 1.135 113 V CA -2.681 59.623 62.300 0.007 0.000 1.022 113 V CB 1.303 33.132 31.823 0.009 0.000 1.056 113 V HN 0.684 nan 8.190 nan 0.000 0.436 114 P HA 0.122 nan 4.420 nan 0.000 0.270 114 P C 0.263 177.522 177.300 -0.069 0.000 1.221 114 P CA 0.370 63.430 63.100 -0.068 0.000 0.788 114 P CB 0.113 31.709 31.700 -0.174 0.000 0.904 115 T N -0.095 114.397 114.554 -0.103 0.000 2.906 115 T HA -0.021 4.329 4.350 0.000 0.000 0.329 115 T C 1.446 176.101 174.700 -0.074 0.000 1.091 115 T CA 0.722 62.777 62.100 -0.076 0.000 1.127 115 T CB -0.136 68.654 68.868 -0.130 0.000 1.035 115 T HN 0.474 nan 8.240 nan 0.000 0.547 116 S N 2.075 117.773 115.700 -0.004 0.000 2.561 116 S HA 0.075 4.545 4.470 0.000 0.000 0.225 116 S C 1.014 175.636 174.600 0.038 0.000 0.977 116 S CA 0.171 58.381 58.200 0.017 0.000 0.926 116 S CB 0.063 63.295 63.200 0.054 0.000 0.769 116 S HN 0.768 nan 8.310 nan 0.000 0.533 117 E N 0.681 120.914 120.200 0.055 0.000 2.437 117 E HA 0.262 4.612 4.350 0.000 0.000 0.195 117 E C 1.047 177.701 176.600 0.090 0.000 1.029 117 E CA -0.163 56.342 56.400 0.175 0.000 0.948 117 E CB 0.405 30.332 29.700 0.379 0.000 1.082 117 E HN 0.474 nan 8.360 nan 0.000 0.456 118 L N 2.287 123.433 121.223 -0.127 0.000 2.056 118 L HA -0.033 4.307 4.340 0.000 0.000 0.207 118 L C -0.762 175.937 176.870 -0.284 0.000 1.078 118 L CA 1.805 56.438 54.840 -0.345 0.000 0.749 118 L CB -0.742 41.031 42.059 -0.477 0.000 0.901 118 L HN 0.040 nan 8.230 nan 0.000 0.433 119 P HA -0.198 nan 4.420 nan 0.000 0.217 119 P C 1.440 178.776 177.300 0.060 0.000 1.150 119 P CA 2.016 65.103 63.100 -0.022 0.000 0.832 119 P CB -0.129 31.571 31.700 0.000 0.000 0.787 120 A N 0.009 122.889 122.820 0.100 0.000 1.948 120 A HA -0.239 4.081 4.320 0.000 0.000 0.220 120 A C 2.317 180.026 177.584 0.208 0.000 1.177 120 A CA 1.559 53.675 52.037 0.132 0.000 0.636 120 A CB -1.821 17.303 19.000 0.208 0.000 0.815 120 A HN 0.291 nan 8.150 nan 0.000 0.449 121 H N -2.257 116.877 119.070 0.107 0.000 2.317 121 H HA 0.001 4.557 4.556 0.000 0.000 0.304 121 H C 2.066 177.605 175.328 0.350 0.000 1.067 121 H CA 1.348 57.505 56.048 0.182 0.000 1.352 121 H CB -0.251 29.581 29.762 0.116 0.000 1.398 121 H HN 0.618 nan 8.280 nan 0.000 0.510 122 F N 1.109 121.196 119.950 0.228 0.000 2.126 122 F HA -0.251 4.276 4.527 0.000 0.000 0.299 122 F C 2.554 178.444 175.800 0.150 0.000 1.096 122 F CA 0.370 58.449 58.000 0.133 0.000 1.255 122 F CB -0.159 38.830 39.000 -0.018 0.000 0.997 122 F HN 0.070 nan 8.300 nan 0.000 0.479 123 L N -0.858 120.542 121.223 0.296 0.000 2.046 123 L HA -0.236 4.104 4.340 0.000 0.000 0.208 123 L C 2.457 179.402 176.870 0.124 0.000 1.077 123 L CA 1.101 56.039 54.840 0.164 0.000 0.747 123 L CB -0.704 41.411 42.059 0.094 0.000 0.896 123 L HN 0.019 nan 8.230 nan 0.000 0.432 124 S N -1.822 113.936 115.700 0.098 0.000 2.387 124 S HA -0.129 4.341 4.470 0.000 0.000 0.226 124 S C 1.905 176.540 174.600 0.059 0.000 1.026 124 S CA 0.507 58.720 58.200 0.022 0.000 0.972 124 S CB -0.304 62.855 63.200 -0.067 0.000 0.814 124 S HN 0.426 nan 8.310 nan 0.000 0.477 125 H N 0.456 119.623 119.070 0.161 0.000 2.290 125 H HA -0.094 4.462 4.556 0.000 0.000 0.298 125 H C 2.514 177.924 175.328 0.137 0.000 1.087 125 H CA 1.468 57.631 56.048 0.192 0.000 1.291 125 H CB -0.718 29.236 29.762 0.320 0.000 1.369 125 H HN 0.389 nan 8.280 nan 0.000 0.492 126 C N 1.221 120.672 119.300 0.252 0.000 2.398 126 C HA -0.119 4.341 4.460 0.000 0.000 0.276 126 C C 2.735 177.788 174.990 0.104 0.000 1.222 126 C CA 0.871 59.977 59.018 0.147 0.000 1.746 126 C CB -0.446 27.360 27.740 0.111 0.000 2.039 126 C HN 0.583 nan 8.230 nan 0.000 0.470 127 E N 0.573 120.825 120.200 0.087 0.000 2.072 127 E HA -0.121 4.229 4.350 0.000 0.000 0.191 127 E C 2.345 178.977 176.600 0.052 0.000 0.985 127 E CA 0.953 57.385 56.400 0.053 0.000 0.801 127 E CB -0.485 29.235 29.700 0.033 0.000 0.750 127 E HN 0.540 nan 8.360 nan 0.000 0.452 128 R N 0.548 121.086 120.500 0.064 0.000 2.120 128 R HA 0.012 4.352 4.340 0.000 0.000 0.234 128 R C 2.493 178.838 176.300 0.076 0.000 1.123 128 R CA 0.456 56.592 56.100 0.061 0.000 0.975 128 R CB -0.750 29.583 30.300 0.056 0.000 0.866 128 R HN 0.295 nan 8.270 nan 0.000 0.446 129 I N 0.969 121.598 120.570 0.099 0.000 2.179 129 I HA -0.302 3.868 4.170 0.000 0.000 0.242 129 I C 2.042 178.193 176.117 0.057 0.000 1.088 129 I CA 1.561 62.912 61.300 0.086 0.000 1.357 129 I CB -0.173 37.883 38.000 0.093 0.000 1.051 129 I HN 0.154 nan 8.210 nan 0.000 0.409 130 K N 0.821 121.251 120.400 0.050 0.000 2.062 130 K HA -0.041 4.279 4.320 0.000 0.000 0.205 130 K C 2.193 178.810 176.600 0.030 0.000 1.051 130 K CA 1.331 57.639 56.287 0.036 0.000 0.941 130 K CB -0.257 32.261 32.500 0.031 0.000 0.719 130 K HN 0.257 nan 8.250 nan 0.000 0.440 131 A N 1.299 124.137 122.820 0.030 0.000 2.015 131 A HA -0.109 4.211 4.320 0.000 0.000 0.219 131 A C 1.975 179.575 177.584 0.027 0.000 1.163 131 A CA 1.863 53.913 52.037 0.022 0.000 0.646 131 A CB -0.533 18.476 19.000 0.015 0.000 0.806 131 A HN 0.442 nan 8.150 nan 0.000 0.448 132 T N -4.579 109.997 114.554 0.036 0.000 3.132 132 T HA 0.183 4.533 4.350 0.000 0.000 0.274 132 T C 0.166 174.888 174.700 0.037 0.000 1.011 132 T CA 0.140 62.263 62.100 0.039 0.000 0.899 132 T CB -0.418 68.480 68.868 0.049 0.000 1.089 132 T HN 0.405 nan 8.240 nan 0.000 0.543 133 N N 1.726 120.445 118.700 0.033 0.000 2.725 133 N HA -0.192 4.548 4.740 0.000 0.000 0.251 133 N C 1.125 176.653 175.510 0.030 0.000 1.031 133 N CA 1.083 54.150 53.050 0.028 0.000 0.720 133 N CB -1.719 36.782 38.487 0.023 0.000 0.930 133 N HN 1.110 nan 8.380 nan 0.000 0.543 134 G N -0.856 107.967 108.800 0.038 0.000 2.168 134 G HA2 -0.399 3.561 3.960 0.000 0.000 0.263 134 G HA3 -0.399 3.561 3.960 0.000 0.000 0.263 134 G C 0.987 175.912 174.900 0.042 0.000 0.977 134 G CA 1.044 46.167 45.100 0.038 0.000 0.659 134 G HN 0.555 nan 8.290 nan 0.000 0.533 135 K N -0.282 120.147 120.400 0.047 0.000 2.137 135 K HA 0.059 4.379 4.320 0.000 0.000 0.202 135 K C 0.374 177.016 176.600 0.069 0.000 1.052 135 K CA 0.584 56.901 56.287 0.050 0.000 0.961 135 K CB 0.035 32.561 32.500 0.044 0.000 0.741 135 K HN 0.344 nan 8.250 nan 0.000 0.452 136 D N 0.575 121.025 120.400 0.083 0.000 2.389 136 D HA 0.095 4.735 4.640 0.000 0.000 0.247 136 D C 0.535 176.926 176.300 0.153 0.000 1.128 136 D CA 0.411 54.476 54.000 0.108 0.000 0.884 136 D CB 1.003 41.862 40.800 0.099 0.000 1.194 136 D HN -0.015 nan 8.370 nan 0.000 0.441 137 R N 0.604 121.214 120.500 0.182 0.000 2.539 137 R HA 0.215 4.555 4.340 0.000 0.000 0.342 137 R C -0.690 175.825 176.300 0.359 0.000 0.941 137 R CA -0.116 56.122 56.100 0.230 0.000 1.146 137 R CB 1.089 31.476 30.300 0.145 0.000 1.541 137 R HN 0.157 nan 8.270 nan 0.000 0.525 138 V N 2.123 122.216 119.914 0.299 0.000 2.604 138 V HA 0.456 4.576 4.120 0.000 0.000 0.305 138 V C -0.653 175.519 176.094 0.129 0.000 1.043 138 V CA -0.789 61.690 62.300 0.298 0.000 0.888 138 V CB 2.662 34.617 31.823 0.218 0.000 0.995 138 V HN 0.032 nan 8.190 nan 0.000 0.429 139 I N 5.019 125.649 120.570 0.099 0.000 2.439 139 I HA 0.518 4.688 4.170 0.000 0.000 0.285 139 I C -0.429 175.664 176.117 -0.039 0.000 1.021 139 I CA -0.293 60.911 61.300 -0.160 0.000 1.091 139 I CB 1.613 39.308 38.000 -0.508 0.000 1.242 139 I HN 0.664 nan 8.210 nan 0.000 0.439 140 M N 6.851 126.381 119.600 -0.117 0.000 2.326 140 M HA 0.429 4.909 4.480 0.000 0.000 0.306 140 M C -1.815 174.299 176.300 -0.309 0.000 1.054 140 M CA -0.515 54.749 55.300 -0.059 0.000 0.922 140 M CB 2.212 34.840 32.600 0.046 0.000 1.632 140 M HN 0.656 nan 8.290 nan 0.000 0.436 141 H N 4.746 123.559 119.070 -0.429 0.000 2.529 141 H HA 0.751 5.307 4.556 0.000 0.000 0.348 141 H C -1.472 173.631 175.328 -0.375 0.000 1.079 141 H CA -0.539 55.043 56.048 -0.778 0.000 1.198 141 H CB 1.375 30.367 29.762 -1.283 0.000 1.521 141 H HN 0.967 nan 8.280 nan 0.000 0.514 142 C N 2.868 121.613 119.300 -0.925 0.000 3.318 142 C HA 0.446 4.906 4.460 0.000 0.000 0.322 142 C C -0.690 174.023 174.990 -0.461 0.000 1.398 142 C CA -0.965 57.630 59.018 -0.705 0.000 1.339 142 C CB 1.076 28.663 27.740 -0.255 0.000 1.668 142 C HN 1.027 nan 8.230 nan 0.000 0.462 143 H N 1.128 119.983 119.070 -0.359 0.000 2.565 143 H HA 0.510 5.066 4.556 0.000 0.000 0.231 143 H C 0.767 175.988 175.328 -0.178 0.000 1.692 143 H CA -0.004 55.938 56.048 -0.177 0.000 1.269 143 H CB 0.410 30.149 29.762 -0.038 0.000 1.615 143 H HN 0.938 nan 8.280 nan 0.000 0.554 144 A N 2.206 124.843 122.820 -0.304 0.000 2.505 144 A HA -0.024 4.296 4.320 0.000 0.000 0.271 144 A C 1.560 179.026 177.584 -0.198 0.000 1.112 144 A CA -0.119 51.556 52.037 -0.603 0.000 0.781 144 A CB -0.104 18.424 19.000 -0.786 0.000 1.059 144 A HN 0.688 nan 8.150 nan 0.000 0.508 145 T N 2.748 117.286 114.554 -0.028 0.000 2.570 145 T HA -0.222 4.128 4.350 0.000 0.000 0.266 145 T C 1.808 176.544 174.700 0.059 0.000 1.071 145 T CA 2.105 64.249 62.100 0.072 0.000 1.172 145 T CB -0.344 68.604 68.868 0.133 0.000 0.864 145 T HN 0.791 nan 8.240 nan 0.000 0.421 146 N N 0.871 119.596 118.700 0.041 0.000 2.188 146 N HA -0.022 4.718 4.740 0.000 0.000 0.184 146 N C 1.799 177.356 175.510 0.079 0.000 1.018 146 N CA 0.681 53.765 53.050 0.056 0.000 0.858 146 N CB -0.373 38.138 38.487 0.040 0.000 0.989 146 N HN 0.137 nan 8.380 nan 0.000 0.426 147 L N 1.840 123.075 121.223 0.020 0.000 2.042 147 L HA -0.048 4.292 4.340 0.000 0.000 0.210 147 L C 2.216 179.158 176.870 0.120 0.000 1.076 147 L CA 1.092 55.961 54.840 0.048 0.000 0.749 147 L CB -0.929 41.062 42.059 -0.114 0.000 0.893 147 L HN 0.120 nan 8.230 nan 0.000 0.432 148 I N -0.993 119.638 120.570 0.103 0.000 2.142 148 I HA -0.323 3.847 4.170 0.000 0.000 0.240 148 I C 2.566 178.923 176.117 0.400 0.000 1.078 148 I CA 1.264 62.691 61.300 0.213 0.000 1.343 148 I CB -0.548 37.580 38.000 0.212 0.000 1.046 148 I HN 0.229 nan 8.210 nan 0.000 0.405 149 A N 0.900 123.903 122.820 0.304 0.000 1.917 149 A HA -0.196 4.124 4.320 0.000 0.000 0.219 149 A C 2.302 180.124 177.584 0.397 0.000 1.182 149 A CA 1.546 53.764 52.037 0.302 0.000 0.633 149 A CB -0.946 18.138 19.000 0.140 0.000 0.819 149 A HN 0.424 nan 8.150 nan 0.000 0.448 150 L N 0.061 121.483 121.223 0.332 0.000 2.191 150 L HA -0.137 4.203 4.340 0.000 0.000 0.212 150 L C 2.748 179.862 176.870 0.406 0.000 1.103 150 L CA 1.646 56.679 54.840 0.322 0.000 0.769 150 L CB -0.838 41.386 42.059 0.275 0.000 0.908 150 L HN 0.679 nan 8.230 nan 0.000 0.438 151 T N -4.287 110.528 114.554 0.436 0.000 3.098 151 T HA -0.160 4.190 4.350 0.000 0.000 0.266 151 T C 1.229 176.064 174.700 0.225 0.000 1.145 151 T CA 0.781 63.029 62.100 0.246 0.000 1.092 151 T CB -0.353 68.406 68.868 -0.182 0.000 0.908 151 T HN 0.293 nan 8.240 nan 0.000 0.526 152 Y N 0.778 121.287 120.300 0.348 0.000 2.458 152 Y HA 0.368 4.918 4.550 0.000 0.000 0.254 152 Y C 2.277 178.286 175.900 0.181 0.000 1.120 152 Y CA -0.216 58.094 58.100 0.350 0.000 1.282 152 Y CB 0.590 39.197 38.460 0.245 0.000 1.109 152 Y HN 0.326 nan 8.280 nan 0.000 0.526 153 V N -4.048 116.024 119.914 0.263 0.000 3.562 153 V HA 0.329 4.449 4.120 0.000 0.000 0.270 153 V C 0.198 176.289 176.094 -0.004 0.000 1.418 153 V CA -0.174 62.187 62.300 0.101 0.000 1.033 153 V CB -0.015 31.840 31.823 0.054 0.000 0.820 153 V HN -0.025 nan 8.190 nan 0.000 0.441 154 L N 1.813 123.036 121.223 0.001 0.000 2.343 154 L HA 0.503 4.843 4.340 0.000 0.000 0.275 154 L C 0.377 177.254 176.870 0.012 0.000 1.056 154 L CA -0.331 54.440 54.840 -0.116 0.000 0.804 154 L CB 1.747 43.548 42.059 -0.431 0.000 1.203 154 L HN 0.265 nan 8.230 nan 0.000 0.440 155 E N 2.721 122.916 120.200 -0.010 0.000 2.415 155 E HA -0.066 4.284 4.350 0.000 0.000 0.260 155 E C -0.162 176.509 176.600 0.119 0.000 1.016 155 E CA -0.049 56.377 56.400 0.042 0.000 0.924 155 E CB 0.304 30.010 29.700 0.011 0.000 0.961 155 E HN 0.507 nan 8.360 nan 0.000 0.459 156 N N 4.897 123.666 118.700 0.115 0.000 3.059 156 N HA -0.067 4.673 4.740 0.000 0.000 0.321 156 N C -0.993 174.551 175.510 0.057 0.000 1.224 156 N CA 0.136 53.248 53.050 0.104 0.000 1.197 156 N CB 0.032 38.518 38.487 -0.003 0.000 1.453 156 N HN 0.399 nan 8.380 nan 0.000 0.544 157 D N -0.889 119.571 120.400 0.100 0.000 2.502 157 D HA 0.181 4.821 4.640 0.000 0.000 0.249 157 D C 0.988 177.309 176.300 0.036 0.000 1.092 157 D CA -0.602 53.422 54.000 0.040 0.000 0.839 157 D CB 1.383 42.199 40.800 0.028 0.000 1.264 157 D HN -0.117 nan 8.370 nan 0.000 0.511 158 T N 2.273 116.804 114.554 -0.038 0.000 2.635 158 T HA -0.213 4.137 4.350 0.000 0.000 0.267 158 T C 1.857 176.510 174.700 -0.079 0.000 1.040 158 T CA 1.847 63.888 62.100 -0.099 0.000 1.156 158 T CB -0.338 68.453 68.868 -0.127 0.000 0.863 158 T HN 0.591 nan 8.240 nan 0.000 0.430 159 A N 0.672 123.461 122.820 -0.052 0.000 1.902 159 A HA -0.056 4.264 4.320 0.000 0.000 0.217 159 A C 2.615 180.150 177.584 -0.082 0.000 1.181 159 A CA 1.544 53.538 52.037 -0.072 0.000 0.623 159 A CB -1.004 17.981 19.000 -0.026 0.000 0.818 159 A HN 0.364 nan 8.150 nan 0.000 0.443 160 V N -1.648 118.249 119.914 -0.029 0.000 2.307 160 V HA -0.201 3.919 4.120 0.000 0.000 0.245 160 V C 2.269 178.342 176.094 -0.034 0.000 1.045 160 V CA 2.045 64.327 62.300 -0.029 0.000 1.024 160 V CB -0.858 30.957 31.823 -0.014 0.000 0.651 160 V HN 0.558 nan 8.190 nan 0.000 0.449 161 F N 1.026 120.906 119.950 -0.115 0.000 2.113 161 F HA -0.166 4.361 4.527 0.000 0.000 0.297 161 F C 2.572 178.271 175.800 -0.169 0.000 1.103 161 F CA 2.114 60.047 58.000 -0.111 0.000 1.248 161 F CB -0.639 38.287 39.000 -0.124 0.000 0.999 161 F HN 0.076 nan 8.300 nan 0.000 0.475 162 T N 0.186 114.719 114.554 -0.034 0.000 2.684 162 T HA -0.222 4.128 4.350 0.000 0.000 0.267 162 T C 2.264 176.608 174.700 -0.593 0.000 1.036 162 T CA 1.259 63.142 62.100 -0.361 0.000 1.148 162 T CB -0.231 68.291 68.868 -0.578 0.000 0.863 162 T HN 0.031 nan 8.240 nan 0.000 0.436 163 R N 0.791 121.043 120.500 -0.414 0.000 2.081 163 R HA -0.047 4.293 4.340 0.000 0.000 0.235 163 R C 2.477 178.772 176.300 -0.009 0.000 1.131 163 R CA 1.310 57.292 56.100 -0.196 0.000 0.960 163 R CB -0.472 29.791 30.300 -0.062 0.000 0.856 163 R HN 0.414 nan 8.270 nan 0.000 0.436 164 Q N 0.410 120.190 119.800 -0.033 0.000 2.084 164 Q HA -0.084 4.256 4.340 0.000 0.000 0.202 164 Q C 2.341 178.379 176.000 0.064 0.000 0.978 164 Q CA 1.120 56.931 55.803 0.013 0.000 0.844 164 Q CB -0.322 28.381 28.738 -0.058 0.000 0.898 164 Q HN 0.365 nan 8.270 nan 0.000 0.426 165 L N -1.173 120.105 121.223 0.090 0.000 2.083 165 L HA -0.181 4.159 4.340 0.000 0.000 0.209 165 L C 2.268 179.319 176.870 0.302 0.000 1.083 165 L CA 0.832 55.803 54.840 0.219 0.000 0.752 165 L CB -0.479 41.788 42.059 0.346 0.000 0.899 165 L HN 0.288 nan 8.230 nan 0.000 0.433 166 W N 0.845 122.195 121.300 0.083 0.000 2.358 166 W HA -0.136 4.524 4.660 0.000 0.000 0.303 166 W C 2.522 179.017 176.519 -0.039 0.000 1.208 166 W CA 0.784 58.097 57.345 -0.054 0.000 1.274 166 W CB -0.650 28.775 29.460 -0.058 0.000 1.138 166 W HN 0.244 nan 8.180 nan 0.000 0.515 167 E N -1.022 119.322 120.200 0.241 0.000 2.204 167 E HA -0.085 4.265 4.350 0.000 0.000 0.194 167 E C 2.354 179.001 176.600 0.077 0.000 0.989 167 E CA 1.010 57.488 56.400 0.130 0.000 0.824 167 E CB -0.578 29.188 29.700 0.110 0.000 0.756 167 E HN 0.212 nan 8.360 nan 0.000 0.477 168 G N 0.069 108.917 108.800 0.081 0.000 2.509 168 G HA2 -0.104 3.856 3.960 0.000 0.000 0.218 168 G HA3 -0.104 3.856 3.960 0.000 0.000 0.218 168 G C 0.368 175.290 174.900 0.037 0.000 1.124 168 G CA 0.288 45.410 45.100 0.037 0.000 0.776 168 G HN 0.050 nan 8.290 nan 0.000 0.547 169 S N -1.977 113.750 115.700 0.046 0.000 2.582 169 S HA 0.265 4.735 4.470 0.000 0.000 0.287 169 S C 0.758 175.346 174.600 -0.021 0.000 1.146 169 S CA -0.462 57.749 58.200 0.019 0.000 0.941 169 S CB 1.230 64.453 63.200 0.038 0.000 1.115 169 S HN 0.077 nan 8.310 nan 0.000 0.458 170 T N 2.438 116.967 114.554 -0.042 0.000 2.649 170 T HA -0.209 4.141 4.350 0.000 0.000 0.268 170 T C 1.337 175.929 174.700 -0.181 0.000 1.036 170 T CA 1.926 63.971 62.100 -0.091 0.000 1.157 170 T CB -0.217 68.609 68.868 -0.071 0.000 0.861 170 T HN 0.680 nan 8.240 nan 0.000 0.445 171 E N -0.262 119.831 120.200 -0.178 0.000 2.482 171 E HA 0.020 4.370 4.350 0.000 0.000 0.196 171 E C 2.220 178.637 176.600 -0.305 0.000 1.047 171 E CA -0.005 56.233 56.400 -0.270 0.000 0.869 171 E CB -0.252 29.327 29.700 -0.202 0.000 0.836 171 E HN 0.499 nan 8.360 nan 0.000 0.520 172 C N 0.703 119.838 119.300 -0.274 0.000 2.413 172 C HA -0.163 4.297 4.460 0.000 0.000 0.276 172 C C 2.558 177.016 174.990 -0.886 0.000 1.248 172 C CA 0.595 59.300 59.018 -0.521 0.000 1.742 172 C CB -0.851 26.741 27.740 -0.248 0.000 2.017 172 C HN 0.522 nan 8.230 nan 0.000 0.481 173 L N 0.517 121.262 121.223 -0.796 0.000 2.131 173 L HA -0.120 4.220 4.340 0.000 0.000 0.210 173 L C 2.335 178.801 176.870 -0.673 0.000 1.092 173 L CA 1.572 55.706 54.840 -1.175 0.000 0.759 173 L CB -0.164 41.133 42.059 -1.269 0.000 0.903 173 L HN 0.209 nan 8.230 nan 0.000 0.435 174 V N -1.215 118.379 119.914 -0.533 0.000 2.488 174 V HA -0.175 3.945 4.120 0.000 0.000 0.246 174 V C 2.348 178.305 176.094 -0.229 0.000 1.046 174 V CA 1.349 63.416 62.300 -0.388 0.000 1.053 174 V CB 0.157 31.632 31.823 -0.581 0.000 0.679 174 V HN 0.298 nan 8.190 nan 0.000 0.458 175 V N 0.084 119.861 119.914 -0.227 0.000 2.379 175 V HA -0.079 4.041 4.120 0.000 0.000 0.245 175 V C 1.103 177.289 176.094 0.154 0.000 1.044 175 V CA 1.636 63.931 62.300 -0.010 0.000 1.036 175 V CB -0.554 31.329 31.823 0.101 0.000 0.664 175 V HN 0.708 nan 8.190 nan 0.000 0.453 176 F N -0.785 119.224 119.950 0.099 0.000 2.622 176 F HA 0.550 5.077 4.527 0.000 0.000 0.338 176 F C -1.849 174.139 175.800 0.313 0.000 1.334 176 F CA -2.784 55.322 58.000 0.177 0.000 1.179 176 F CB 0.089 39.194 39.000 0.176 0.000 1.471 176 F HN -0.056 nan 8.300 nan 0.000 0.576 177 P HA -0.139 nan 4.420 nan 0.000 0.220 177 P C 0.404 177.947 177.300 0.406 0.000 1.148 177 P CA 1.253 64.441 63.100 0.147 0.000 0.803 177 P CB 0.423 32.119 31.700 -0.006 0.000 0.782 178 D N -0.206 120.408 120.400 0.356 0.000 2.363 178 D HA 0.146 4.786 4.640 0.000 0.000 0.226 178 D C 1.451 178.030 176.300 0.466 0.000 1.020 178 D CA 1.096 55.286 54.000 0.318 0.000 0.892 178 D CB -0.297 40.615 40.800 0.188 0.000 0.900 178 D HN 0.222 nan 8.370 nan 0.000 0.531 179 G N -0.474 108.668 108.800 0.570 0.000 2.782 179 G HA2 -0.202 3.758 3.960 0.000 0.000 0.228 179 G HA3 -0.202 3.758 3.960 0.000 0.000 0.228 179 G C -0.534 174.493 174.900 0.213 0.000 1.372 179 G CA -0.392 44.935 45.100 0.378 0.000 0.862 179 G HN 0.152 nan 8.290 nan 0.000 0.547 180 V N 0.862 120.699 119.914 -0.128 0.000 2.448 180 V HA 0.722 4.842 4.120 0.000 0.000 0.295 180 V C 1.106 176.822 176.094 -0.631 0.000 1.025 180 V CA 0.106 62.194 62.300 -0.353 0.000 0.859 180 V CB 1.385 33.004 31.823 -0.340 0.000 0.988 180 V HN 1.713 nan 8.190 nan 0.000 0.431 181 G N 3.785 112.124 108.800 -0.767 0.000 2.372 181 G HA2 0.604 4.564 3.960 0.000 0.000 0.283 181 G HA3 0.604 4.564 3.960 0.000 0.000 0.283 181 G C -0.794 173.874 174.900 -0.386 0.000 1.177 181 G CA -0.324 44.374 45.100 -0.670 0.000 0.842 181 G HN 0.689 nan 8.290 nan 0.000 0.503 182 I N 2.867 123.251 120.570 -0.310 0.000 2.382 182 I HA 0.376 4.546 4.170 0.000 0.000 0.285 182 I C -0.224 175.786 176.117 -0.178 0.000 1.007 182 I CA -0.783 60.350 61.300 -0.278 0.000 1.142 182 I CB 0.942 38.760 38.000 -0.303 0.000 1.289 182 I HN 0.219 nan 8.210 nan 0.000 0.453 183 L N 8.774 129.908 121.223 -0.148 0.000 2.439 183 L HA 0.564 4.904 4.340 0.000 0.000 0.259 183 L C -2.064 174.717 176.870 -0.149 0.000 1.129 183 L CA -1.691 53.065 54.840 -0.139 0.000 0.803 183 L CB 0.816 42.775 42.059 -0.167 0.000 1.161 183 L HN 0.417 nan 8.230 nan 0.000 0.462 184 P HA -0.029 nan 4.420 nan 0.000 0.278 184 P C -1.076 176.185 177.300 -0.065 0.000 1.258 184 P CA -0.662 62.403 63.100 -0.058 0.000 0.811 184 P CB 0.575 32.264 31.700 -0.017 0.000 1.063 185 W N 2.714 123.943 121.300 -0.119 0.000 2.231 185 W HA 0.205 4.865 4.660 0.000 0.000 0.341 185 W C -0.554 175.895 176.519 -0.116 0.000 1.298 185 W CA 0.730 58.023 57.345 -0.087 0.000 1.266 185 W CB 0.112 29.640 29.460 0.115 0.000 1.172 185 W HN 0.218 nan 8.180 nan 0.000 0.568 186 M N 5.425 124.324 119.600 -1.167 0.000 2.520 186 M HA 0.187 4.667 4.480 0.000 0.000 0.283 186 M C -0.804 174.513 176.300 -1.639 0.000 1.237 186 M CA -1.247 53.413 55.300 -1.066 0.000 0.885 186 M CB 1.747 33.926 32.600 -0.702 0.000 1.727 186 M HN -0.043 nan 8.290 nan 0.000 0.468 187 V N 4.179 123.480 119.914 -1.022 0.000 2.617 187 V HA 0.114 4.234 4.120 0.000 0.000 0.304 187 V C -1.839 173.929 176.094 -0.543 0.000 1.040 187 V CA -0.404 61.511 62.300 -0.642 0.000 1.149 187 V CB -0.045 31.663 31.823 -0.192 0.000 0.914 187 V HN 0.605 nan 8.190 nan 0.000 0.487 188 P HA 0.342 nan 4.420 nan 0.000 0.281 188 P C 0.494 177.728 177.300 -0.110 0.000 1.264 188 P CA 0.368 63.312 63.100 -0.259 0.000 0.824 188 P CB 1.383 33.088 31.700 0.009 0.000 1.092 189 G N -0.099 108.668 108.800 -0.054 0.000 2.176 189 G HA2 -0.167 3.793 3.960 0.000 0.000 0.252 189 G HA3 -0.167 3.793 3.960 0.000 0.000 0.252 189 G C 0.176 175.049 174.900 -0.045 0.000 1.024 189 G CA 0.478 45.581 45.100 0.006 0.000 0.755 189 G HN 0.941 nan 8.290 nan 0.000 0.507 190 T N -3.542 110.945 114.554 -0.112 0.000 2.912 190 T HA 0.626 4.976 4.350 0.000 0.000 0.288 190 T C 0.797 175.434 174.700 -0.104 0.000 1.030 190 T CA 0.071 62.106 62.100 -0.109 0.000 1.020 190 T CB 2.092 70.871 68.868 -0.149 0.000 1.056 190 T HN -0.142 nan 8.240 nan 0.000 0.480 191 D N 1.058 121.415 120.400 -0.072 0.000 2.149 191 D HA -0.076 4.564 4.640 0.000 0.000 0.198 191 D C 2.274 178.522 176.300 -0.087 0.000 0.990 191 D CA 1.617 55.583 54.000 -0.056 0.000 0.839 191 D CB -0.516 40.263 40.800 -0.035 0.000 0.948 191 D HN 0.758 nan 8.370 nan 0.000 0.460 192 A N 1.283 124.035 122.820 -0.113 0.000 1.851 192 A HA -0.170 4.150 4.320 0.000 0.000 0.216 192 A C 2.349 179.811 177.584 -0.204 0.000 1.195 192 A CA 1.061 53.014 52.037 -0.140 0.000 0.622 192 A CB -0.947 17.966 19.000 -0.145 0.000 0.831 192 A HN 0.268 nan 8.150 nan 0.000 0.444 193 I N -0.479 119.912 120.570 -0.298 0.000 2.567 193 I HA -0.163 4.007 4.170 0.000 0.000 0.257 193 I C 2.216 178.126 176.117 -0.345 0.000 1.184 193 I CA 1.150 62.173 61.300 -0.462 0.000 1.451 193 I CB -0.239 37.299 38.000 -0.769 0.000 1.089 193 I HN 0.374 nan 8.210 nan 0.000 0.441 194 G N -0.444 108.233 108.800 -0.205 0.000 2.394 194 G HA2 -0.252 3.708 3.960 0.000 0.000 0.215 194 G HA3 -0.252 3.708 3.960 0.000 0.000 0.215 194 G C 1.451 176.294 174.900 -0.095 0.000 1.165 194 G CA 0.348 45.383 45.100 -0.109 0.000 0.784 194 G HN 0.317 nan 8.290 nan 0.000 0.535 195 Q N 0.466 120.211 119.800 -0.092 0.000 1.993 195 Q HA 0.072 4.412 4.340 0.000 0.000 0.202 195 Q C 2.922 178.872 176.000 -0.084 0.000 0.984 195 Q CA 1.977 57.739 55.803 -0.068 0.000 0.837 195 Q CB -0.540 28.160 28.738 -0.065 0.000 0.902 195 Q HN 0.395 nan 8.270 nan 0.000 0.423 196 A N -0.576 122.171 122.820 -0.123 0.000 1.940 196 A HA -0.234 4.086 4.320 0.000 0.000 0.219 196 A C 2.249 179.767 177.584 -0.111 0.000 1.176 196 A CA 2.114 54.077 52.037 -0.123 0.000 0.631 196 A CB -1.030 17.866 19.000 -0.174 0.000 0.814 196 A HN 0.449 nan 8.150 nan 0.000 0.446 197 T N 0.101 114.572 114.554 -0.138 0.000 2.737 197 T HA 0.032 4.382 4.350 0.000 0.000 0.265 197 T C 2.261 176.897 174.700 -0.106 0.000 1.038 197 T CA 1.493 63.512 62.100 -0.135 0.000 1.144 197 T CB -0.468 68.245 68.868 -0.257 0.000 0.866 197 T HN 0.611 nan 8.240 nan 0.000 0.434 198 A N 1.466 124.236 122.820 -0.084 0.000 1.940 198 A HA -0.195 4.125 4.320 0.000 0.000 0.219 198 A C 2.286 179.857 177.584 -0.022 0.000 1.176 198 A CA 1.545 53.559 52.037 -0.038 0.000 0.631 198 A CB -0.642 18.353 19.000 -0.008 0.000 0.814 198 A HN 0.543 nan 8.150 nan 0.000 0.446 199 Q N -0.892 118.891 119.800 -0.028 0.000 2.124 199 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 199 Q C 1.865 177.865 176.000 -0.000 0.000 0.977 199 Q CA 1.298 57.092 55.803 -0.016 0.000 0.850 199 Q CB -0.148 28.576 28.738 -0.023 0.000 0.901 199 Q HN 0.612 nan 8.270 nan 0.000 0.429 200 E N 0.222 120.427 120.200 0.007 0.000 2.152 200 E HA -0.088 4.262 4.350 0.000 0.000 0.192 200 E C 1.871 178.525 176.600 0.090 0.000 0.983 200 E CA 0.659 57.107 56.400 0.081 0.000 0.818 200 E CB -0.026 29.704 29.700 0.049 0.000 0.758 200 E HN 0.354 nan 8.360 nan 0.000 0.467 201 M N 0.598 120.211 119.600 0.021 0.000 2.446 201 M HA -0.126 4.354 4.480 0.000 0.000 0.263 201 M C 1.866 178.166 176.300 -0.001 0.000 1.066 201 M CA 1.181 56.487 55.300 0.011 0.000 1.087 201 M CB -0.629 31.963 32.600 -0.014 0.000 1.406 201 M HN 0.131 nan 8.290 nan 0.000 0.459 202 Q N 0.032 119.824 119.800 -0.013 0.000 2.172 202 Q HA -0.133 4.207 4.340 0.000 0.000 0.200 202 Q C 1.657 177.608 176.000 -0.081 0.000 0.964 202 Q CA 1.135 56.920 55.803 -0.029 0.000 0.855 202 Q CB 0.122 28.846 28.738 -0.023 0.000 0.918 202 Q HN 0.560 nan 8.270 nan 0.000 0.444 203 K N -0.979 119.326 120.400 -0.159 0.000 2.348 203 K HA 0.127 4.447 4.320 0.000 0.000 0.194 203 K C -0.108 176.098 176.600 -0.657 0.000 1.052 203 K CA 0.382 56.415 56.287 -0.423 0.000 1.004 203 K CB 0.589 32.733 32.500 -0.593 0.000 0.873 203 K HN 0.196 nan 8.250 nan 0.000 0.523 204 H N -1.194 117.881 119.070 0.008 0.000 2.928 204 H HA 0.133 4.689 4.556 0.000 0.000 0.371 204 H C 0.301 175.627 175.328 -0.003 0.000 1.186 204 H CA -0.672 55.383 56.048 0.012 0.000 1.134 204 H CB 1.899 31.651 29.762 -0.016 0.000 1.824 204 H HN -0.066 nan 8.280 nan 0.000 0.554 205 S N 0.725 116.506 115.700 0.136 0.000 2.548 205 S HA 0.166 4.636 4.470 0.000 0.000 0.215 205 S C 0.104 174.701 174.600 -0.005 0.000 0.976 205 S CA 0.083 58.320 58.200 0.060 0.000 0.908 205 S CB 0.263 63.511 63.200 0.079 0.000 0.781 205 S HN 0.231 nan 8.310 nan 0.000 0.519 206 L N 1.911 123.118 121.223 -0.027 0.000 2.409 206 L HA 0.679 5.019 4.340 0.000 0.000 0.272 206 L C -1.254 175.508 176.870 -0.180 0.000 0.980 206 L CA -0.746 53.998 54.840 -0.160 0.000 0.826 206 L CB 2.100 43.968 42.059 -0.318 0.000 1.268 206 L HN 0.074 nan 8.230 nan 0.000 0.407 207 V N 5.342 125.139 119.914 -0.195 0.000 2.577 207 V HA 0.504 4.624 4.120 0.000 0.000 0.303 207 V C -0.291 175.643 176.094 -0.265 0.000 1.042 207 V CA -0.681 61.491 62.300 -0.213 0.000 0.872 207 V CB 2.100 33.831 31.823 -0.154 0.000 0.998 207 V HN 0.518 nan 8.190 nan 0.000 0.423 208 L N 3.575 124.628 121.223 -0.283 0.000 2.325 208 L HA 0.505 4.845 4.340 0.000 0.000 0.279 208 L C -1.117 175.733 176.870 -0.034 0.000 1.054 208 L CA -0.355 54.317 54.840 -0.280 0.000 0.804 208 L CB 1.571 43.336 42.059 -0.492 0.000 1.200 208 L HN 0.584 nan 8.230 nan 0.000 0.436 209 W N 3.580 124.716 121.300 -0.272 0.000 2.299 209 W HA 0.391 5.051 4.660 0.000 0.000 0.319 209 W C -2.181 174.174 176.519 -0.272 0.000 1.008 209 W CA -3.233 53.941 57.345 -0.285 0.000 1.384 209 W CB 0.300 29.575 29.460 -0.307 0.000 1.220 209 W HN 0.174 nan 8.180 nan 0.000 0.402 210 P HA -0.124 nan 4.420 nan 0.000 0.263 210 P C -0.034 176.960 177.300 -0.510 0.000 1.168 210 P CA 0.801 63.480 63.100 -0.702 0.000 0.759 210 P CB 0.087 31.148 31.700 -1.064 0.000 0.782 211 F N -1.346 118.587 119.950 -0.028 0.000 3.100 211 F HA -0.306 4.221 4.527 0.000 0.000 0.284 211 F C 1.071 177.039 175.800 0.281 0.000 0.875 211 F CA 1.071 59.091 58.000 0.033 0.000 1.039 211 F CB -2.287 36.677 39.000 -0.059 0.000 1.111 211 F HN 0.637 nan 8.300 nan 0.000 0.575 212 H N -1.809 117.373 119.070 0.185 0.000 2.039 212 H HA 0.545 5.101 4.556 0.000 0.000 0.141 212 H C 1.217 176.540 175.328 -0.008 0.000 1.103 212 H CA 0.318 56.438 56.048 0.120 0.000 1.115 212 H CB 1.087 30.997 29.762 0.247 0.000 0.802 212 H HN 0.214 nan 8.280 nan 0.000 0.282 213 G N 0.869 109.797 108.800 0.213 0.000 2.435 213 G HA2 0.385 4.345 3.960 0.000 0.000 0.296 213 G HA3 0.385 4.345 3.960 0.000 0.000 0.296 213 G C -1.991 172.847 174.900 -0.103 0.000 1.240 213 G CA 0.122 45.262 45.100 0.068 0.000 0.872 213 G HN 0.343 nan 8.290 nan 0.000 0.480 214 V N -0.651 119.140 119.914 -0.205 0.000 3.001 214 V HA 0.895 5.015 4.120 0.000 0.000 0.314 214 V C -1.672 174.215 176.094 -0.344 0.000 1.099 214 V CA -1.015 61.101 62.300 -0.307 0.000 0.989 214 V CB 1.935 33.541 31.823 -0.363 0.000 1.040 214 V HN 0.656 nan 8.190 nan 0.000 0.434 215 F N 2.994 122.635 119.950 -0.514 0.000 2.507 215 F HA 0.826 5.353 4.527 0.000 0.000 0.328 215 F C 0.508 176.098 175.800 -0.350 0.000 1.136 215 F CA -0.077 57.627 58.000 -0.493 0.000 0.930 215 F CB 2.241 40.824 39.000 -0.695 0.000 1.166 215 F HN 0.683 nan 8.300 nan 0.000 0.436 216 G N 1.248 109.936 108.800 -0.188 0.000 2.519 216 G HA2 0.555 4.515 3.960 0.000 0.000 0.307 216 G HA3 0.555 4.515 3.960 0.000 0.000 0.307 216 G C -1.688 173.159 174.900 -0.088 0.000 1.266 216 G CA -0.775 44.244 45.100 -0.134 0.000 0.970 216 G HN 0.580 nan 8.290 nan 0.000 0.481 217 S N -0.709 114.964 115.700 -0.045 0.000 2.548 217 S HA 0.924 5.394 4.470 0.000 0.000 0.286 217 S C -0.056 174.564 174.600 0.033 0.000 1.098 217 S CA 0.149 58.339 58.200 -0.017 0.000 0.930 217 S CB 1.707 64.893 63.200 -0.024 0.000 1.070 217 S HN 1.785 nan 8.310 nan 0.000 0.480 218 G N 2.444 111.284 108.800 0.066 0.000 2.576 218 G HA2 0.509 4.469 3.960 0.000 0.000 0.290 218 G HA3 0.509 4.469 3.960 0.000 0.000 0.290 218 G C -2.808 172.157 174.900 0.109 0.000 1.442 218 G CA -0.877 44.276 45.100 0.088 0.000 0.792 218 G HN 0.410 nan 8.290 nan 0.000 0.491 219 P HA 0.026 nan 4.420 nan 0.000 0.217 219 P C 0.921 178.291 177.300 0.117 0.000 1.151 219 P CA 1.673 64.832 63.100 0.099 0.000 0.828 219 P CB 0.193 31.938 31.700 0.075 0.000 0.788 220 T N -4.865 109.765 114.554 0.126 0.000 2.838 220 T HA 0.376 4.726 4.350 0.000 0.000 0.292 220 T C 0.830 175.636 174.700 0.176 0.000 1.113 220 T CA -0.850 61.340 62.100 0.150 0.000 1.008 220 T CB 0.777 69.712 68.868 0.111 0.000 1.259 220 T HN -0.300 nan 8.240 nan 0.000 0.520 221 L N 0.900 122.245 121.223 0.203 0.000 1.994 221 L HA 0.020 4.360 4.340 0.000 0.000 0.208 221 L C 2.241 179.233 176.870 0.204 0.000 1.071 221 L CA 1.913 56.877 54.840 0.206 0.000 0.745 221 L CB -1.360 40.819 42.059 0.200 0.000 0.892 221 L HN 0.755 nan 8.230 nan 0.000 0.431 222 D N -0.589 119.906 120.400 0.159 0.000 2.097 222 D HA -0.169 4.471 4.640 0.000 0.000 0.195 222 D C 2.158 178.577 176.300 0.198 0.000 0.989 222 D CA 1.064 55.156 54.000 0.155 0.000 0.827 222 D CB 0.042 40.898 40.800 0.094 0.000 0.966 222 D HN 0.418 nan 8.370 nan 0.000 0.456 223 E N -0.129 120.165 120.200 0.156 0.000 2.118 223 E HA -0.130 4.220 4.350 0.000 0.000 0.195 223 E C 1.986 178.682 176.600 0.161 0.000 0.992 223 E CA 1.231 57.719 56.400 0.145 0.000 0.804 223 E CB -0.049 29.719 29.700 0.114 0.000 0.741 223 E HN 0.258 nan 8.360 nan 0.000 0.458 224 T N 0.907 115.565 114.554 0.172 0.000 2.770 224 T HA -0.133 4.217 4.350 0.000 0.000 0.263 224 T C 1.543 176.346 174.700 0.171 0.000 1.039 224 T CA 0.891 63.079 62.100 0.146 0.000 1.142 224 T CB -0.449 68.502 68.868 0.140 0.000 0.868 224 T HN 0.169 nan 8.240 nan 0.000 0.435 225 F N 2.066 122.083 119.950 0.112 0.000 2.126 225 F HA -0.049 4.478 4.527 0.000 0.000 0.299 225 F C 2.412 178.309 175.800 0.162 0.000 1.096 225 F CA 1.463 59.560 58.000 0.161 0.000 1.255 225 F CB -0.677 38.424 39.000 0.169 0.000 0.997 225 F HN 0.195 nan 8.300 nan 0.000 0.479 226 G N 0.422 109.457 108.800 0.392 0.000 2.422 226 G HA2 -0.295 3.665 3.960 0.000 0.000 0.218 226 G HA3 -0.295 3.665 3.960 0.000 0.000 0.218 226 G C 1.541 176.531 174.900 0.150 0.000 1.146 226 G CA 0.984 46.253 45.100 0.281 0.000 0.769 226 G HN 0.449 nan 8.290 nan 0.000 0.547 227 L N 0.717 122.004 121.223 0.107 0.000 1.994 227 L HA 0.045 4.385 4.340 0.000 0.000 0.208 227 L C 2.673 179.511 176.870 -0.055 0.000 1.071 227 L CA 1.516 56.395 54.840 0.065 0.000 0.745 227 L CB -0.494 41.590 42.059 0.043 0.000 0.892 227 L HN 0.251 nan 8.230 nan 0.000 0.431 228 I N -0.217 120.259 120.570 -0.156 0.000 2.179 228 I HA -0.283 3.887 4.170 0.000 0.000 0.242 228 I C 2.219 178.121 176.117 -0.358 0.000 1.088 228 I CA 1.693 62.789 61.300 -0.341 0.000 1.357 228 I CB -0.522 37.202 38.000 -0.461 0.000 1.051 228 I HN 0.387 nan 8.210 nan 0.000 0.409 229 D N 0.465 120.739 120.400 -0.210 0.000 2.144 229 D HA -0.162 4.478 4.640 0.000 0.000 0.199 229 D C 2.080 178.420 176.300 0.066 0.000 0.984 229 D CA 1.494 55.515 54.000 0.035 0.000 0.834 229 D CB 0.064 41.002 40.800 0.231 0.000 0.955 229 D HN 0.179 nan 8.370 nan 0.000 0.465 230 T N -0.495 114.106 114.554 0.079 0.000 2.737 230 T HA -0.066 4.284 4.350 0.000 0.000 0.265 230 T C 1.921 176.714 174.700 0.155 0.000 1.038 230 T CA 1.526 63.715 62.100 0.148 0.000 1.144 230 T CB -0.448 68.556 68.868 0.227 0.000 0.866 230 T HN 0.242 nan 8.240 nan 0.000 0.434 231 A N 1.446 124.296 122.820 0.051 0.000 1.898 231 A HA -0.097 4.223 4.320 0.000 0.000 0.216 231 A C 2.192 179.748 177.584 -0.047 0.000 1.181 231 A CA 1.940 53.958 52.037 -0.031 0.000 0.620 231 A CB -0.572 18.203 19.000 -0.375 0.000 0.819 231 A HN 0.471 nan 8.150 nan 0.000 0.442 232 E N 0.278 120.392 120.200 -0.143 0.000 2.150 232 E HA -0.197 4.153 4.350 0.000 0.000 0.193 232 E C 1.891 178.494 176.600 0.005 0.000 0.985 232 E CA 1.743 58.057 56.400 -0.143 0.000 0.814 232 E CB -0.153 29.339 29.700 -0.347 0.000 0.752 232 E HN 0.449 nan 8.360 nan 0.000 0.466 233 K N 0.000 120.435 120.400 0.057 0.000 2.057 233 K HA -0.012 4.308 4.320 0.000 0.000 0.206 233 K C 2.212 178.848 176.600 0.060 0.000 1.050 233 K CA 1.627 57.964 56.287 0.083 0.000 0.935 233 K CB -0.900 31.661 32.500 0.102 0.000 0.715 233 K HN 0.097 nan 8.250 nan 0.000 0.439 234 S N -0.396 115.351 115.700 0.078 0.000 2.356 234 S HA -0.078 4.392 4.470 0.000 0.000 0.223 234 S C 1.995 176.610 174.600 0.026 0.000 1.032 234 S CA 1.344 59.588 58.200 0.073 0.000 1.005 234 S CB -0.614 62.679 63.200 0.154 0.000 0.867 234 S HN 0.446 nan 8.310 nan 0.000 0.449 235 A N 1.072 123.912 122.820 0.035 0.000 1.908 235 A HA -0.199 4.121 4.320 0.000 0.000 0.218 235 A C 2.192 179.762 177.584 -0.023 0.000 1.181 235 A CA 1.972 54.017 52.037 0.012 0.000 0.627 235 A CB -1.038 17.986 19.000 0.040 0.000 0.818 235 A HN 0.772 nan 8.150 nan 0.000 0.445 236 Q N -0.289 119.512 119.800 0.001 0.000 2.084 236 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 236 Q C 1.899 177.877 176.000 -0.036 0.000 0.978 236 Q CA 1.974 57.778 55.803 0.002 0.000 0.844 236 Q CB -0.216 28.545 28.738 0.039 0.000 0.898 236 Q HN 0.397 nan 8.270 nan 0.000 0.426 237 V N 1.075 120.963 119.914 -0.043 0.000 2.358 237 V HA -0.266 3.854 4.120 0.000 0.000 0.246 237 V C 2.346 178.341 176.094 -0.165 0.000 1.047 237 V CA 1.470 63.728 62.300 -0.069 0.000 1.035 237 V CB -0.471 31.327 31.823 -0.041 0.000 0.658 237 V HN 0.398 nan 8.190 nan 0.000 0.452 238 L N -0.573 120.504 121.223 -0.243 0.000 2.046 238 L HA -0.158 4.182 4.340 0.000 0.000 0.208 238 L C 2.493 178.944 176.870 -0.698 0.000 1.077 238 L CA 1.133 55.630 54.840 -0.571 0.000 0.747 238 L CB -0.708 41.019 42.059 -0.552 0.000 0.896 238 L HN 0.192 nan 8.230 nan 0.000 0.432 239 V N 0.075 119.801 119.914 -0.314 0.000 2.332 239 V HA -0.319 3.801 4.120 0.000 0.000 0.248 239 V C 2.493 178.534 176.094 -0.089 0.000 1.055 239 V CA 1.882 64.103 62.300 -0.132 0.000 1.038 239 V CB -0.525 31.285 31.823 -0.022 0.000 0.651 239 V HN 0.437 nan 8.190 nan 0.000 0.450 240 K N -0.499 119.845 120.400 -0.094 0.000 2.057 240 K HA -0.117 4.203 4.320 0.000 0.000 0.206 240 K C 2.062 178.635 176.600 -0.046 0.000 1.050 240 K CA 1.324 57.583 56.287 -0.047 0.000 0.935 240 K CB -0.409 32.069 32.500 -0.037 0.000 0.715 240 K HN 0.316 nan 8.250 nan 0.000 0.439 241 V N 0.953 120.798 119.914 -0.115 0.000 2.261 241 V HA -0.286 3.834 4.120 0.000 0.000 0.246 241 V C 2.023 178.158 176.094 0.068 0.000 1.047 241 V CA 1.726 63.988 62.300 -0.064 0.000 1.015 241 V CB -0.662 31.079 31.823 -0.136 0.000 0.642 241 V HN 0.318 nan 8.190 nan 0.000 0.446 242 Y N 0.363 120.661 120.300 -0.003 0.000 2.128 242 Y HA -0.262 4.288 4.550 0.000 0.000 0.284 242 Y C 2.869 178.768 175.900 -0.001 0.000 1.154 242 Y CA 1.058 59.155 58.100 -0.005 0.000 1.149 242 Y CB -0.423 38.031 38.460 -0.010 0.000 0.976 242 Y HN 0.222 nan 8.280 nan 0.000 0.505 243 S N 0.072 115.866 115.700 0.156 0.000 2.442 243 S HA -0.173 4.297 4.470 0.000 0.000 0.236 243 S C 1.602 176.239 174.600 0.061 0.000 1.007 243 S CA 1.164 59.415 58.200 0.086 0.000 0.965 243 S CB -0.265 62.966 63.200 0.052 0.000 0.773 243 S HN 0.431 nan 8.310 nan 0.000 0.504 244 M N -0.106 119.530 119.600 0.060 0.000 2.495 244 M HA 0.201 4.681 4.480 0.000 0.000 0.237 244 M C 1.495 177.823 176.300 0.047 0.000 1.131 244 M CA 0.476 55.802 55.300 0.043 0.000 1.032 244 M CB 0.573 33.191 32.600 0.030 0.000 1.513 244 M HN 0.482 nan 8.290 nan 0.000 0.488 245 G N 0.068 108.908 108.800 0.066 0.000 2.260 245 G HA2 0.033 3.993 3.960 0.000 0.000 0.179 245 G HA3 0.033 3.993 3.960 0.000 0.000 0.179 245 G C 0.366 175.307 174.900 0.069 0.000 1.002 245 G CA -0.398 44.734 45.100 0.054 0.000 0.677 245 G HN 0.852 nan 8.290 nan 0.000 0.486 246 G N -0.603 108.270 108.800 0.120 0.000 2.612 246 G HA2 0.238 4.198 3.960 0.000 0.000 0.686 246 G HA3 0.238 4.198 3.960 0.000 0.000 0.686 246 G C -0.069 174.899 174.900 0.114 0.000 1.274 246 G CA -0.143 45.050 45.100 0.155 0.000 0.849 246 G HN 0.981 nan 8.290 nan 0.000 0.595 247 M N 0.972 120.647 119.600 0.126 0.000 2.246 247 M HA 0.178 4.658 4.480 0.000 0.000 0.350 247 M C 1.642 177.973 176.300 0.052 0.000 1.406 247 M CA 0.341 55.690 55.300 0.081 0.000 1.089 247 M CB 1.041 33.694 32.600 0.088 0.000 1.782 247 M HN 0.691 nan 8.290 nan 0.000 0.457 248 K N 2.541 122.964 120.400 0.039 0.000 2.242 248 K HA 0.011 4.331 4.320 0.000 0.000 0.200 248 K C 0.318 176.934 176.600 0.027 0.000 1.050 248 K CA 0.862 57.167 56.287 0.029 0.000 0.981 248 K CB 0.638 33.152 32.500 0.024 0.000 0.795 248 K HN 0.765 nan 8.250 nan 0.000 0.477 249 Q N -0.724 119.093 119.800 0.029 0.000 2.590 249 Q HA 0.341 4.681 4.340 0.000 0.000 0.295 249 Q C -1.000 175.019 176.000 0.031 0.000 0.973 249 Q CA -0.805 55.015 55.803 0.027 0.000 0.768 249 Q CB 1.994 30.745 28.738 0.021 0.000 1.479 249 Q HN 0.008 nan 8.270 nan 0.000 0.419 250 T N -1.067 113.506 114.554 0.031 0.000 2.658 250 T HA 0.475 4.825 4.350 0.000 0.000 0.305 250 T C -1.211 173.509 174.700 0.033 0.000 1.551 250 T CA -0.696 61.425 62.100 0.035 0.000 0.985 250 T CB 0.921 69.817 68.868 0.047 0.000 1.731 250 T HN 0.543 nan 8.240 nan 0.000 0.486 251 I N 3.415 124.007 120.570 0.037 0.000 2.471 251 I HA 0.283 4.453 4.170 0.000 0.000 0.286 251 I C 1.214 177.356 176.117 0.042 0.000 1.079 251 I CA -0.336 60.983 61.300 0.033 0.000 1.398 251 I CB 1.167 39.184 38.000 0.029 0.000 1.403 251 I HN 0.692 nan 8.210 nan 0.000 0.530 252 S N 6.286 122.005 115.700 0.033 0.000 2.614 252 S HA 0.216 4.686 4.470 0.000 0.000 0.265 252 S C 1.131 175.756 174.600 0.042 0.000 1.303 252 S CA -0.595 57.627 58.200 0.037 0.000 1.000 252 S CB 1.495 64.711 63.200 0.027 0.000 0.935 252 S HN 0.768 nan 8.310 nan 0.000 0.551 253 R N 0.572 121.102 120.500 0.050 0.000 2.081 253 R HA -0.101 4.239 4.340 0.000 0.000 0.235 253 R C 1.746 178.066 176.300 0.034 0.000 1.131 253 R CA 1.591 57.725 56.100 0.058 0.000 0.960 253 R CB -0.381 29.957 30.300 0.063 0.000 0.856 253 R HN 0.769 nan 8.270 nan 0.000 0.436 254 E N 0.883 121.099 120.200 0.026 0.000 2.085 254 E HA -0.221 4.129 4.350 0.000 0.000 0.194 254 E C 1.870 178.474 176.600 0.007 0.000 0.994 254 E CA 1.556 57.965 56.400 0.016 0.000 0.801 254 E CB -0.139 29.570 29.700 0.015 0.000 0.743 254 E HN 0.559 nan 8.360 nan 0.000 0.453 255 E N 0.482 120.687 120.200 0.008 0.000 2.072 255 E HA -0.100 4.250 4.350 0.000 0.000 0.191 255 E C 2.352 178.940 176.600 -0.020 0.000 0.985 255 E CA 0.573 56.973 56.400 -0.000 0.000 0.801 255 E CB -0.112 29.591 29.700 0.005 0.000 0.750 255 E HN 0.164 nan 8.360 nan 0.000 0.452 256 L N 0.705 121.913 121.223 -0.024 0.000 2.083 256 L HA -0.194 4.146 4.340 0.000 0.000 0.209 256 L C 2.370 179.176 176.870 -0.107 0.000 1.083 256 L CA 0.883 55.673 54.840 -0.083 0.000 0.752 256 L CB -0.309 41.724 42.059 -0.043 0.000 0.899 256 L HN 0.193 nan 8.230 nan 0.000 0.433 257 I N -0.350 120.190 120.570 -0.049 0.000 2.202 257 I HA -0.256 3.914 4.170 0.000 0.000 0.242 257 I C 2.806 178.904 176.117 -0.033 0.000 1.091 257 I CA 1.098 62.374 61.300 -0.040 0.000 1.368 257 I CB -0.476 37.519 38.000 -0.007 0.000 1.058 257 I HN 0.184 nan 8.210 nan 0.000 0.410 258 A N 0.842 123.651 122.820 -0.018 0.000 1.902 258 A HA -0.230 4.090 4.320 0.000 0.000 0.217 258 A C 2.266 179.857 177.584 0.012 0.000 1.181 258 A CA 1.587 53.621 52.037 -0.005 0.000 0.623 258 A CB -0.828 18.173 19.000 0.001 0.000 0.818 258 A HN 0.386 nan 8.150 nan 0.000 0.443 259 L N 0.170 121.396 121.223 0.005 0.000 2.012 259 L HA -0.059 4.281 4.340 0.000 0.000 0.210 259 L C 2.406 179.323 176.870 0.078 0.000 1.073 259 L CA 2.465 57.337 54.840 0.053 0.000 0.748 259 L CB -1.134 40.885 42.059 -0.066 0.000 0.891 259 L HN 0.302 nan 8.230 nan 0.000 0.431 260 G N -0.847 107.923 108.800 -0.050 0.000 2.446 260 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 260 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 260 G C 1.690 176.598 174.900 0.014 0.000 1.168 260 G CA 0.937 46.001 45.100 -0.058 0.000 0.771 260 G HN 0.426 nan 8.290 nan 0.000 0.551 261 K N -0.132 120.269 120.400 0.002 0.000 2.032 261 K HA -0.098 4.222 4.320 0.000 0.000 0.209 261 K C 2.588 179.179 176.600 -0.015 0.000 1.048 261 K CA 1.283 57.567 56.287 -0.005 0.000 0.927 261 K CB -0.135 32.357 32.500 -0.013 0.000 0.712 261 K HN 0.116 nan 8.250 nan 0.000 0.441 262 R N 0.799 121.292 120.500 -0.012 0.000 2.083 262 R HA -0.117 4.223 4.340 0.000 0.000 0.237 262 R C 1.324 177.464 176.300 -0.268 0.000 1.137 262 R CA 1.652 57.668 56.100 -0.140 0.000 0.951 262 R CB -0.458 29.746 30.300 -0.160 0.000 0.851 262 R HN 0.088 nan 8.270 nan 0.000 0.434 263 F N 0.505 120.418 119.950 -0.061 0.000 2.693 263 F HA 0.319 4.846 4.527 0.000 0.000 0.303 263 F C 1.246 177.016 175.800 -0.050 0.000 1.143 263 F CA 0.349 58.316 58.000 -0.056 0.000 1.389 263 F CB -0.051 38.906 39.000 -0.071 0.000 1.060 263 F HN 0.303 nan 8.300 nan 0.000 0.535 264 G N 1.541 110.365 108.800 0.041 0.000 2.393 264 G HA2 -0.188 3.772 3.960 0.000 0.000 0.299 264 G HA3 -0.188 3.772 3.960 0.000 0.000 0.299 264 G C -0.358 174.563 174.900 0.035 0.000 0.990 264 G CA 0.518 45.630 45.100 0.021 0.000 1.118 264 G HN 0.359 nan 8.290 nan 0.000 0.513 265 V N -0.268 119.665 119.914 0.032 0.000 2.876 265 V HA 0.875 4.995 4.120 0.000 0.000 0.312 265 V C 0.250 176.337 176.094 -0.011 0.000 1.085 265 V CA 0.055 62.362 62.300 0.012 0.000 0.945 265 V CB 2.512 34.335 31.823 -0.001 0.000 1.017 265 V HN 0.855 nan 8.190 nan 0.000 0.428 266 T N 6.681 121.236 114.554 0.002 0.000 2.770 266 T HA 0.617 4.967 4.350 0.000 0.000 0.297 266 T C -2.686 172.029 174.700 0.026 0.000 0.997 266 T CA -1.586 60.519 62.100 0.008 0.000 0.949 266 T CB 1.183 70.067 68.868 0.026 0.000 0.941 266 T HN 0.545 nan 8.240 nan 0.000 0.457 267 P HA 0.206 nan 4.420 nan 0.000 0.271 267 P C -0.253 177.215 177.300 0.279 0.000 1.216 267 P CA -0.815 62.318 63.100 0.055 0.000 0.776 267 P CB 0.353 31.930 31.700 -0.205 0.000 0.881 268 L N 3.037 124.557 121.223 0.496 0.000 2.706 268 L HA -0.051 4.289 4.340 0.000 0.000 0.282 268 L C 1.400 178.450 176.870 0.300 0.000 1.219 268 L CA 0.589 55.639 54.840 0.351 0.000 0.935 268 L CB -0.560 41.691 42.059 0.319 0.000 1.204 268 L HN 0.572 nan 8.230 nan 0.000 0.491 269 A N 3.524 126.451 122.820 0.180 0.000 1.883 269 A HA -0.201 4.119 4.320 0.000 0.000 0.217 269 A C 2.199 179.857 177.584 0.123 0.000 1.186 269 A CA 2.049 54.169 52.037 0.139 0.000 0.624 269 A CB -0.995 18.059 19.000 0.091 0.000 0.822 269 A HN 1.012 nan 8.150 nan 0.000 0.444 270 S N 0.445 116.202 115.700 0.096 0.000 2.359 270 S HA -0.088 4.382 4.470 0.000 0.000 0.224 270 S C 2.127 176.759 174.600 0.053 0.000 1.035 270 S CA 1.684 59.922 58.200 0.064 0.000 1.018 270 S CB -0.899 62.330 63.200 0.048 0.000 0.876 270 S HN 1.003 nan 8.310 nan 0.000 0.448 271 A N 1.634 124.472 122.820 0.030 0.000 1.898 271 A HA 0.208 4.528 4.320 0.000 0.000 0.216 271 A C 2.309 179.962 177.584 0.115 0.000 1.181 271 A CA 1.244 53.243 52.037 -0.063 0.000 0.620 271 A CB -0.834 17.914 19.000 -0.420 0.000 0.819 271 A HN 0.534 nan 8.150 nan 0.000 0.442 272 L N -0.685 120.720 121.223 0.303 0.000 2.093 272 L HA -0.135 4.205 4.340 0.000 0.000 0.208 272 L C 2.677 179.656 176.870 0.182 0.000 1.085 272 L CA 1.174 56.228 54.840 0.356 0.000 0.755 272 L CB -0.320 41.920 42.059 0.302 0.000 0.904 272 L HN 0.419 nan 8.230 nan 0.000 0.435 273 A N -0.393 122.504 122.820 0.128 0.000 2.216 273 A HA 0.036 4.356 4.320 0.000 0.000 0.214 273 A C 1.214 178.838 177.584 0.066 0.000 1.160 273 A CA 0.294 52.381 52.037 0.084 0.000 0.725 273 A CB -0.440 18.600 19.000 0.066 0.000 0.784 273 A HN 0.378 nan 8.150 nan 0.000 0.472 274 L N 0.000 121.265 121.223 0.070 0.000 2.949 274 L HA 0.000 4.340 4.340 0.000 0.000 0.249 274 L CA 0.000 54.870 54.840 0.050 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