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 3dy9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGPFDPEEML FIFTRcMEDN LEDGANRLPM LAKWKEWINE PVDSPATQcF DATA SEQUENCE GKcVLVRTGL YDPVAQKFDA SVIQEQFKAY PSLGEKSKVE AYANAVKQLP DATA SEQUENCE STNNDcAAVF KAYDPVHKAH KDTSKNLFHG NKELTKGLYE KLGKDIRQKK DATA SEQUENCE QSYFEFcENK YYPAGSDKRQ QLcQIRQYTV LDDALFKEHT DcVMKGIRYI DATA SEQUENCE TKDNQLDVEE VKRDFKLVNK DTKALEEVLN DcKSKEPSNA KEKSWHYYKc DATA SEQUENCE LVESSVKDDF KEAFDYREVR SQIYAFNLPK NQAYSKPAVX XXXMEIDGKQ DATA SEQUENCE cP 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 0.000 176.106 176.300 -0.324 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.624 32.600 0.040 0.000 1.302 2 G N 2.973 111.454 108.800 -0.532 0.000 2.588 2 G HA2 0.707 4.484 3.960 -0.305 0.000 0.281 2 G HA3 0.707 4.484 3.960 -0.305 0.000 0.281 2 G C -2.502 172.148 174.900 -0.416 0.000 1.236 2 G CA -0.568 43.950 45.100 -0.972 0.000 0.969 2 G HN 0.449 nan 8.290 nan 0.000 0.504 3 P HA 0.370 nan 4.420 nan 0.000 0.274 3 P C -1.338 175.724 177.300 -0.398 0.000 1.256 3 P CA -0.215 62.735 63.100 -0.250 0.000 0.795 3 P CB 0.774 32.466 31.700 -0.013 0.000 1.038 4 F N -0.032 120.116 119.950 0.330 0.000 2.482 4 F HA 0.245 4.889 4.527 0.196 0.000 0.331 4 F C 0.885 176.926 175.800 0.402 0.000 1.115 4 F CA -0.585 57.605 58.000 0.316 0.000 0.955 4 F CB 0.988 40.173 39.000 0.309 0.000 1.136 4 F HN 0.249 nan 8.300 nan 0.000 0.452 5 D N 2.824 123.473 120.400 0.416 0.000 2.411 5 D HA 0.291 4.748 4.640 -0.305 0.000 0.251 5 D C -2.240 173.961 176.300 -0.165 0.000 1.201 5 D CA -2.151 51.924 54.000 0.125 0.000 0.996 5 D CB 0.343 41.207 40.800 0.107 0.000 1.101 5 D HN 0.139 nan 8.370 nan 0.000 0.504 6 P HA -0.173 nan 4.420 nan 0.000 0.216 6 P C 1.192 178.471 177.300 -0.034 0.000 1.150 6 P CA 1.296 64.060 63.100 -0.560 0.000 0.837 6 P CB 0.081 31.174 31.700 -1.011 0.000 0.786 7 E N 0.497 120.722 120.200 0.042 0.000 2.106 7 E HA -0.215 3.953 4.350 -0.305 0.000 0.192 7 E C 1.713 178.497 176.600 0.306 0.000 0.984 7 E CA 1.388 57.926 56.400 0.229 0.000 0.806 7 E CB -0.245 29.572 29.700 0.194 0.000 0.750 7 E HN 0.314 nan 8.360 nan 0.000 0.458 8 E N -0.436 119.908 120.200 0.239 0.000 2.072 8 E HA -0.136 4.031 4.350 -0.305 0.000 0.191 8 E C 2.144 178.833 176.600 0.148 0.000 0.985 8 E CA 1.021 57.581 56.400 0.266 0.000 0.801 8 E CB -0.028 29.898 29.700 0.376 0.000 0.750 8 E HN 0.230 nan 8.360 nan 0.000 0.452 9 M N 0.239 119.888 119.600 0.081 0.000 2.175 9 M HA -0.088 4.209 4.480 -0.305 0.000 0.264 9 M C 2.379 178.461 176.300 -0.363 0.000 1.063 9 M CA 0.898 56.030 55.300 -0.278 0.000 1.119 9 M CB -0.808 31.777 32.600 -0.026 0.000 1.377 9 M HN 0.160 nan 8.290 nan 0.000 0.415 10 L N 0.055 121.352 121.223 0.124 0.000 2.042 10 L HA -0.187 3.971 4.340 -0.305 0.000 0.210 10 L C 2.326 179.421 176.870 0.375 0.000 1.076 10 L CA 1.737 56.784 54.840 0.344 0.000 0.749 10 L CB -1.023 41.273 42.059 0.394 0.000 0.893 10 L HN 0.192 nan 8.230 nan 0.000 0.432 11 F N -0.134 119.973 119.950 0.261 0.000 2.095 11 F HA -0.245 4.094 4.527 -0.313 0.000 0.298 11 F C 2.232 178.012 175.800 -0.033 0.000 1.104 11 F CA 1.944 59.992 58.000 0.081 0.000 1.232 11 F CB -0.281 38.723 39.000 0.008 0.000 0.987 11 F HN 0.073 nan 8.300 nan 0.000 0.475 12 I N -0.788 119.721 120.570 -0.101 0.000 2.142 12 I HA -0.338 3.649 4.170 -0.305 0.000 0.240 12 I C 2.271 178.284 176.117 -0.173 0.000 1.078 12 I CA 1.263 62.407 61.300 -0.259 0.000 1.343 12 I CB -0.591 37.154 38.000 -0.426 0.000 1.046 12 I HN 0.063 nan 8.210 nan 0.000 0.405 13 F N 1.074 121.031 119.950 0.011 0.000 2.102 13 F HA -0.222 4.130 4.527 -0.291 0.000 0.298 13 F C 3.005 178.876 175.800 0.118 0.000 1.105 13 F CA 1.782 59.836 58.000 0.091 0.000 1.239 13 F CB -1.893 37.196 39.000 0.149 0.000 0.991 13 F HN 0.190 nan 8.300 nan 0.000 0.474 14 T N -1.268 113.428 114.554 0.237 0.000 2.777 14 T HA -0.217 3.950 4.350 -0.305 0.000 0.266 14 T C 2.074 176.765 174.700 -0.016 0.000 1.040 14 T CA 1.356 63.535 62.100 0.131 0.000 1.141 14 T CB -0.435 68.528 68.868 0.160 0.000 0.868 14 T HN 0.056 nan 8.240 nan 0.000 0.444 15 R N 0.941 121.297 120.500 -0.239 0.000 2.073 15 R HA 0.040 4.197 4.340 -0.305 0.000 0.234 15 R C 2.448 178.708 176.300 -0.067 0.000 1.134 15 R CA 1.743 57.666 56.100 -0.295 0.000 0.952 15 R CB -1.446 28.476 30.300 -0.630 0.000 0.850 15 R HN 0.555 nan 8.270 nan 0.000 0.433 16 c N 0.077 118.692 118.600 0.025 0.000 2.425 16 c HA 0.009 4.396 4.570 -0.305 0.000 0.277 16 c C 2.644 176.940 174.090 0.342 0.000 1.280 16 c CA 0.964 57.391 56.329 0.164 0.000 1.744 16 c CB -0.853 41.733 42.510 0.127 0.000 1.989 16 c HN 0.560 nan 8.230 nan 0.000 0.491 17 M N 0.256 120.056 119.600 0.332 0.000 2.132 17 M HA -0.170 4.127 4.480 -0.305 0.000 0.263 17 M C 2.247 178.644 176.300 0.161 0.000 1.065 17 M CA 1.626 57.066 55.300 0.232 0.000 1.122 17 M CB -0.721 31.960 32.600 0.135 0.000 1.365 17 M HN 0.483 nan 8.290 nan 0.000 0.411 18 E N 0.721 120.981 120.200 0.099 0.000 2.085 18 E HA -0.236 3.931 4.350 -0.305 0.000 0.194 18 E C 1.137 177.782 176.600 0.074 0.000 0.994 18 E CA 1.463 57.902 56.400 0.065 0.000 0.801 18 E CB 0.131 29.849 29.700 0.030 0.000 0.743 18 E HN 0.381 nan 8.360 nan 0.000 0.453 19 D N -0.497 119.952 120.400 0.081 0.000 2.317 19 D HA -0.019 4.438 4.640 -0.305 0.000 0.211 19 D C 0.935 177.298 176.300 0.105 0.000 0.966 19 D CA 0.520 54.565 54.000 0.075 0.000 0.876 19 D CB 0.114 40.943 40.800 0.050 0.000 0.927 19 D HN 0.198 nan 8.370 nan 0.000 0.519 20 N N -0.551 118.252 118.700 0.171 0.000 2.211 20 N HA 0.080 4.637 4.740 -0.305 0.000 0.216 20 N C 0.393 176.085 175.510 0.304 0.000 1.240 20 N CA -0.118 53.065 53.050 0.221 0.000 0.895 20 N CB 1.519 40.149 38.487 0.239 0.000 1.102 20 N HN 0.128 nan 8.380 nan 0.000 0.498 21 L N 2.272 123.643 121.223 0.247 0.000 2.514 21 L HA 0.012 4.169 4.340 -0.305 0.000 0.280 21 L C 0.972 177.841 176.870 -0.001 0.000 1.223 21 L CA 0.438 55.290 54.840 0.020 0.000 0.864 21 L CB 0.499 42.477 42.059 -0.135 0.000 1.118 21 L HN -0.022 nan 8.230 nan 0.000 0.494 22 E N 1.733 121.895 120.200 -0.063 0.000 2.409 22 E HA -0.047 4.120 4.350 -0.305 0.000 0.257 22 E C -0.260 176.303 176.600 -0.062 0.000 1.150 22 E CA -0.271 56.101 56.400 -0.046 0.000 0.942 22 E CB 0.678 30.341 29.700 -0.061 0.000 0.979 22 E HN 0.526 nan 8.360 nan 0.000 0.447 23 D N 0.588 120.965 120.400 -0.038 0.000 2.369 23 D HA 0.109 4.566 4.640 -0.305 0.000 0.211 23 D C 0.590 176.865 176.300 -0.040 0.000 1.077 23 D CA 0.153 54.132 54.000 -0.034 0.000 0.842 23 D CB 0.664 41.456 40.800 -0.013 0.000 0.947 23 D HN 0.460 nan 8.370 nan 0.000 0.509 24 G N 0.164 108.935 108.800 -0.048 0.000 3.019 24 G HA2 0.397 4.174 3.960 -0.305 0.000 0.152 24 G HA3 0.397 4.174 3.960 -0.305 0.000 0.152 24 G C 1.128 175.992 174.900 -0.060 0.000 1.320 24 G CA 0.329 45.402 45.100 -0.046 0.000 1.013 24 G HN 0.036 nan 8.290 nan 0.000 0.593 25 A N -0.117 122.670 122.820 -0.054 0.000 2.024 25 A HA -0.085 4.052 4.320 -0.305 0.000 0.220 25 A C 1.976 179.512 177.584 -0.081 0.000 1.164 25 A CA 1.869 53.870 52.037 -0.060 0.000 0.643 25 A CB -0.456 18.516 19.000 -0.047 0.000 0.806 25 A HN 0.434 nan 8.150 nan 0.000 0.451 26 N N -0.793 117.852 118.700 -0.092 0.000 2.467 26 N HA -0.044 4.513 4.740 -0.305 0.000 0.184 26 N C 1.580 176.973 175.510 -0.194 0.000 1.106 26 N CA 0.594 53.569 53.050 -0.126 0.000 0.892 26 N CB -0.340 38.081 38.487 -0.111 0.000 0.969 26 N HN 0.639 nan 8.380 nan 0.000 0.454 27 R N 1.090 121.482 120.500 -0.180 0.000 2.082 27 R HA -0.019 4.138 4.340 -0.305 0.000 0.234 27 R C 1.959 178.100 176.300 -0.265 0.000 1.136 27 R CA 1.072 57.033 56.100 -0.233 0.000 0.935 27 R CB -0.214 29.990 30.300 -0.160 0.000 0.842 27 R HN 0.122 nan 8.270 nan 0.000 0.430 28 L N 0.199 121.309 121.223 -0.188 0.000 2.017 28 L HA -0.093 4.065 4.340 -0.305 0.000 0.208 28 L C -0.705 176.048 176.870 -0.195 0.000 1.073 28 L CA 1.057 55.794 54.840 -0.172 0.000 0.745 28 L CB -1.228 40.762 42.059 -0.116 0.000 0.894 28 L HN 0.244 nan 8.230 nan 0.000 0.432 29 P HA -0.174 nan 4.420 nan 0.000 0.216 29 P C 1.855 178.992 177.300 -0.272 0.000 1.150 29 P CA 1.571 64.566 63.100 -0.175 0.000 0.837 29 P CB 0.038 31.658 31.700 -0.134 0.000 0.786 30 M N -1.611 117.734 119.600 -0.425 0.000 2.099 30 M HA -0.128 4.170 4.480 -0.305 0.000 0.262 30 M C 2.050 177.739 176.300 -1.018 0.000 1.067 30 M CA 1.506 56.324 55.300 -0.803 0.000 1.124 30 M CB -0.941 31.022 32.600 -1.062 0.000 1.353 30 M HN -0.070 nan 8.290 nan 0.000 0.410 31 L N 0.814 121.593 121.223 -0.740 0.000 2.043 31 L HA -0.150 4.007 4.340 -0.305 0.000 0.212 31 L C 2.428 179.141 176.870 -0.261 0.000 1.075 31 L CA 2.292 56.837 54.840 -0.492 0.000 0.752 31 L CB -0.938 40.937 42.059 -0.307 0.000 0.891 31 L HN 0.228 nan 8.230 nan 0.000 0.432 32 A N -0.839 121.857 122.820 -0.207 0.000 1.933 32 A HA -0.206 3.931 4.320 -0.305 0.000 0.218 32 A C 2.338 179.901 177.584 -0.036 0.000 1.175 32 A CA 1.927 53.908 52.037 -0.093 0.000 0.628 32 A CB -0.450 18.501 19.000 -0.081 0.000 0.814 32 A HN 0.553 nan 8.150 nan 0.000 0.444 33 K N -1.395 118.967 120.400 -0.063 0.000 2.021 33 K HA -0.122 4.015 4.320 -0.305 0.000 0.205 33 K C 1.888 178.615 176.600 0.212 0.000 1.047 33 K CA 1.271 57.601 56.287 0.072 0.000 0.943 33 K CB -0.266 32.285 32.500 0.085 0.000 0.725 33 K HN 0.644 nan 8.250 nan 0.000 0.439 34 W N 2.061 123.305 121.300 -0.094 0.000 2.342 34 W HA -0.076 4.403 4.660 -0.301 0.000 0.297 34 W C 1.719 178.178 176.519 -0.101 0.000 1.213 34 W CA 0.517 57.766 57.345 -0.160 0.000 1.251 34 W CB -0.715 28.419 29.460 -0.544 0.000 1.136 34 W HN 0.073 nan 8.180 nan 0.000 0.526 35 K N 0.002 120.490 120.400 0.146 0.000 2.211 35 K HA -0.165 3.972 4.320 -0.305 0.000 0.204 35 K C 1.124 177.858 176.600 0.223 0.000 1.047 35 K CA 1.182 57.550 56.287 0.135 0.000 0.935 35 K CB -0.089 32.466 32.500 0.091 0.000 0.728 35 K HN 0.060 nan 8.250 nan 0.000 0.452 36 E N -1.120 119.221 120.200 0.235 0.000 2.444 36 E HA -0.040 4.128 4.350 -0.305 0.000 0.191 36 E C -0.538 176.325 176.600 0.437 0.000 1.041 36 E CA -0.087 56.478 56.400 0.275 0.000 0.883 36 E CB 0.039 29.840 29.700 0.168 0.000 1.024 36 E HN 0.258 nan 8.360 nan 0.000 0.470 37 W N 0.193 121.559 121.300 0.110 0.000 3.750 37 W HA -0.212 4.254 4.660 -0.322 0.000 0.329 37 W C -0.223 176.463 176.519 0.280 0.000 1.247 37 W CA 0.058 57.507 57.345 0.174 0.000 0.698 37 W CB -2.576 26.960 29.460 0.126 0.000 2.324 37 W HN 0.024 nan 8.180 nan 0.000 1.357 38 I N 2.077 122.874 120.570 0.379 0.000 2.307 38 I HA 0.133 4.121 4.170 -0.305 0.000 0.287 38 I C 0.582 176.901 176.117 0.337 0.000 1.054 38 I CA -0.501 60.998 61.300 0.331 0.000 1.218 38 I CB 0.386 38.530 38.000 0.241 0.000 1.398 38 I HN -0.118 nan 8.210 nan 0.000 0.475 39 N N 7.505 126.368 118.700 0.271 0.000 2.807 39 N HA 0.258 4.815 4.740 -0.305 0.000 0.259 39 N C -0.547 175.159 175.510 0.327 0.000 1.149 39 N CA 0.064 53.247 53.050 0.222 0.000 1.042 39 N CB 0.409 38.936 38.487 0.068 0.000 1.367 39 N HN 0.616 nan 8.380 nan 0.000 0.516 40 E N 0.438 120.856 120.200 0.363 0.000 2.383 40 E HA 0.412 4.579 4.350 -0.305 0.000 0.275 40 E C -2.757 174.038 176.600 0.325 0.000 0.918 40 E CA -2.033 54.534 56.400 0.278 0.000 0.764 40 E CB 2.272 32.096 29.700 0.206 0.000 1.252 40 E HN 0.100 nan 8.360 nan 0.000 0.449 41 P HA -0.037 nan 4.420 nan 0.000 0.276 41 P C 0.921 178.254 177.300 0.054 0.000 1.230 41 P CA -0.217 62.946 63.100 0.104 0.000 0.776 41 P CB 0.719 32.453 31.700 0.056 0.000 0.888 42 V N -0.303 119.659 119.914 0.080 0.000 2.626 42 V HA -0.146 3.791 4.120 -0.305 0.000 0.252 42 V C 0.990 177.049 176.094 -0.058 0.000 1.067 42 V CA 1.747 64.087 62.300 0.067 0.000 1.081 42 V CB -1.050 30.937 31.823 0.273 0.000 0.686 42 V HN 0.302 nan 8.190 nan 0.000 0.468 43 D N 0.549 120.939 120.400 -0.016 0.000 2.349 43 D HA 0.115 4.572 4.640 -0.305 0.000 0.224 43 D C 0.843 177.110 176.300 -0.055 0.000 1.029 43 D CA 0.492 54.477 54.000 -0.024 0.000 0.879 43 D CB 0.217 41.020 40.800 0.006 0.000 0.906 43 D HN 0.494 nan 8.370 nan 0.000 0.528 44 S N 1.465 117.119 115.700 -0.076 0.000 2.489 44 S HA 0.155 4.442 4.470 -0.305 0.000 0.277 44 S C -1.535 173.004 174.600 -0.101 0.000 1.230 44 S CA -1.207 56.962 58.200 -0.052 0.000 1.053 44 S CB 2.139 65.346 63.200 0.012 0.000 0.955 44 S HN -0.058 nan 8.310 nan 0.000 0.488 45 P HA -0.162 nan 4.420 nan 0.000 0.216 45 P C 1.293 178.566 177.300 -0.045 0.000 1.150 45 P CA 1.163 64.225 63.100 -0.064 0.000 0.843 45 P CB 0.135 31.820 31.700 -0.025 0.000 0.787 46 A N -0.908 121.932 122.820 0.033 0.000 1.883 46 A HA -0.206 3.931 4.320 -0.305 0.000 0.217 46 A C 2.249 179.901 177.584 0.113 0.000 1.186 46 A CA 2.597 54.726 52.037 0.153 0.000 0.624 46 A CB -1.883 17.279 19.000 0.270 0.000 0.822 46 A HN 0.172 nan 8.150 nan 0.000 0.444 47 T N 0.103 114.696 114.554 0.066 0.000 2.746 47 T HA -0.169 3.998 4.350 -0.305 0.000 0.267 47 T C 2.055 176.422 174.700 -0.555 0.000 1.039 47 T CA 1.762 63.717 62.100 -0.241 0.000 1.142 47 T CB -0.285 68.469 68.868 -0.190 0.000 0.866 47 T HN 0.643 nan 8.240 nan 0.000 0.444 48 Q N -0.012 119.431 119.800 -0.594 0.000 2.084 48 Q HA -0.072 4.085 4.340 -0.305 0.000 0.202 48 Q C 2.653 178.536 176.000 -0.194 0.000 0.978 48 Q CA 1.419 56.882 55.803 -0.567 0.000 0.844 48 Q CB -0.416 28.107 28.738 -0.358 0.000 0.898 48 Q HN 0.500 nan 8.270 nan 0.000 0.426 49 c N -0.013 118.504 118.600 -0.138 0.000 2.450 49 c HA -0.066 4.321 4.570 -0.305 0.000 0.279 49 c C 2.374 176.405 174.090 -0.098 0.000 1.335 49 c CA -0.087 56.194 56.329 -0.081 0.000 1.749 49 c CB -0.986 41.505 42.510 -0.031 0.000 1.963 49 c HN 0.530 nan 8.230 nan 0.000 0.501 50 F N 2.719 122.486 119.950 -0.305 0.000 2.069 50 F HA -0.004 4.343 4.527 -0.300 0.000 0.298 50 F C 2.185 177.779 175.800 -0.343 0.000 1.113 50 F CA 1.863 59.605 58.000 -0.431 0.000 1.214 50 F CB -1.061 37.302 39.000 -1.061 0.000 0.978 50 F HN 0.187 nan 8.300 nan 0.000 0.474 51 G N 0.316 108.787 108.800 -0.550 0.000 2.446 51 G HA2 -0.351 3.426 3.960 -0.305 0.000 0.217 51 G HA3 -0.351 3.426 3.960 -0.305 0.000 0.217 51 G C 1.783 176.472 174.900 -0.351 0.000 1.168 51 G CA 0.962 45.791 45.100 -0.453 0.000 0.771 51 G HN 0.457 nan 8.290 nan 0.000 0.551 52 K N -0.200 120.086 120.400 -0.191 0.000 2.032 52 K HA -0.178 3.959 4.320 -0.305 0.000 0.209 52 K C 2.517 178.994 176.600 -0.205 0.000 1.048 52 K CA 1.569 57.744 56.287 -0.186 0.000 0.927 52 K CB -0.652 31.765 32.500 -0.138 0.000 0.712 52 K HN 0.312 nan 8.250 nan 0.000 0.441 53 c N 0.480 118.946 118.600 -0.224 0.000 2.393 53 c HA -0.120 4.267 4.570 -0.305 0.000 0.276 53 c C 2.546 176.487 174.090 -0.248 0.000 1.215 53 c CA 1.208 57.422 56.329 -0.191 0.000 1.743 53 c CB -0.800 41.617 42.510 -0.155 0.000 2.044 53 c HN 0.429 nan 8.230 nan 0.000 0.464 54 V N 1.020 120.690 119.914 -0.407 0.000 2.343 54 V HA -0.190 3.747 4.120 -0.305 0.000 0.247 54 V C 2.440 178.335 176.094 -0.332 0.000 1.051 54 V CA 2.247 64.313 62.300 -0.391 0.000 1.036 54 V CB -0.673 30.824 31.823 -0.543 0.000 0.654 54 V HN 0.602 nan 8.190 nan 0.000 0.451 55 L N -0.546 120.476 121.223 -0.336 0.000 2.083 55 L HA -0.147 4.010 4.340 -0.305 0.000 0.209 55 L C 2.426 179.218 176.870 -0.129 0.000 1.083 55 L CA 1.053 55.735 54.840 -0.262 0.000 0.752 55 L CB -0.628 41.284 42.059 -0.245 0.000 0.899 55 L HN 0.192 nan 8.230 nan 0.000 0.433 56 V N -0.383 119.475 119.914 -0.095 0.000 2.323 56 V HA -0.208 3.729 4.120 -0.305 0.000 0.244 56 V C 2.589 178.648 176.094 -0.059 0.000 1.041 56 V CA 1.549 63.827 62.300 -0.037 0.000 1.025 56 V CB -0.529 31.289 31.823 -0.008 0.000 0.656 56 V HN 0.385 nan 8.190 nan 0.000 0.451 57 R N 0.495 120.932 120.500 -0.104 0.000 2.096 57 R HA -0.139 4.018 4.340 -0.305 0.000 0.235 57 R C 2.343 178.559 176.300 -0.140 0.000 1.127 57 R CA 1.924 57.961 56.100 -0.104 0.000 0.968 57 R CB -0.655 29.560 30.300 -0.141 0.000 0.861 57 R HN 0.737 nan 8.270 nan 0.000 0.440 58 T N -3.475 110.946 114.554 -0.222 0.000 3.067 58 T HA 0.117 4.285 4.350 -0.305 0.000 0.261 58 T C 1.499 176.291 174.700 0.153 0.000 1.110 58 T CA 0.772 62.749 62.100 -0.206 0.000 1.113 58 T CB 0.431 69.097 68.868 -0.337 0.000 0.917 58 T HN 0.417 nan 8.240 nan 0.000 0.499 59 G N 0.996 109.829 108.800 0.055 0.000 2.176 59 G HA2 -0.247 3.531 3.960 -0.305 0.000 0.253 59 G HA3 -0.247 3.531 3.960 -0.305 0.000 0.253 59 G C 0.700 175.621 174.900 0.036 0.000 0.979 59 G CA 0.286 45.425 45.100 0.064 0.000 0.641 59 G HN 0.526 nan 8.290 nan 0.000 0.530 60 L N -1.149 120.085 121.223 0.018 0.000 2.191 60 L HA 0.159 4.316 4.340 -0.305 0.000 0.212 60 L C 1.288 178.248 176.870 0.151 0.000 1.103 60 L CA 1.121 56.000 54.840 0.065 0.000 0.769 60 L CB -0.032 42.005 42.059 -0.036 0.000 0.908 60 L HN 0.425 nan 8.230 nan 0.000 0.438 61 Y N 0.016 120.234 120.300 -0.136 0.000 2.350 61 Y HA 0.319 4.685 4.550 -0.307 0.000 0.338 61 Y C -0.794 174.957 175.900 -0.249 0.000 0.961 61 Y CA -1.764 56.113 58.100 -0.372 0.000 1.100 61 Y CB 1.127 39.241 38.460 -0.577 0.000 1.179 61 Y HN -0.159 nan 8.280 nan 0.000 0.454 62 D N 8.654 128.462 120.400 -0.987 0.000 2.427 62 D HA 0.298 4.755 4.640 -0.305 0.000 0.226 62 D C -2.091 173.617 176.300 -0.987 0.000 1.076 62 D CA -2.578 51.007 54.000 -0.693 0.000 0.849 62 D CB 1.987 42.554 40.800 -0.387 0.000 1.052 62 D HN 0.363 nan 8.370 nan 0.000 0.515 63 P HA -0.077 nan 4.420 nan 0.000 0.229 63 P C 1.317 178.488 177.300 -0.215 0.000 1.160 63 P CA 0.263 63.147 63.100 -0.360 0.000 0.777 63 P CB 0.678 32.345 31.700 -0.054 0.000 0.814 64 V N 0.788 120.575 119.914 -0.212 0.000 2.379 64 V HA -0.053 3.885 4.120 -0.305 0.000 0.243 64 V C 2.764 178.776 176.094 -0.136 0.000 1.035 64 V CA 1.955 64.176 62.300 -0.131 0.000 1.035 64 V CB -1.665 30.097 31.823 -0.101 0.000 0.673 64 V HN 0.067 nan 8.190 nan 0.000 0.457 65 A N -1.258 121.450 122.820 -0.187 0.000 2.066 65 A HA -0.147 3.990 4.320 -0.305 0.000 0.218 65 A C 1.305 178.794 177.584 -0.158 0.000 1.157 65 A CA 0.871 52.814 52.037 -0.156 0.000 0.670 65 A CB -0.423 18.478 19.000 -0.164 0.000 0.804 65 A HN 0.690 nan 8.150 nan 0.000 0.453 66 Q N -1.522 118.130 119.800 -0.247 0.000 2.468 66 Q HA -0.198 3.960 4.340 -0.305 0.000 0.289 66 Q C -0.863 175.075 176.000 -0.102 0.000 1.299 66 Q CA 1.230 56.945 55.803 -0.147 0.000 0.838 66 Q CB -1.589 27.148 28.738 -0.002 0.000 1.195 66 Q HN 0.768 nan 8.270 nan 0.000 0.456 67 K N -0.538 119.672 120.400 -0.317 0.000 2.556 67 K HA 0.574 4.711 4.320 -0.305 0.000 0.274 67 K C -0.826 175.628 176.600 -0.244 0.000 0.966 67 K CA -0.851 55.369 56.287 -0.112 0.000 0.865 67 K CB 1.194 33.678 32.500 -0.028 0.000 1.444 67 K HN -0.057 nan 8.250 nan 0.000 0.433 68 F N 0.862 120.877 119.950 0.107 0.000 2.382 68 F HA 0.197 4.536 4.527 -0.313 0.000 0.331 68 F C 0.584 176.391 175.800 0.011 0.000 1.121 68 F CA 0.179 58.237 58.000 0.097 0.000 1.183 68 F CB 0.675 39.765 39.000 0.149 0.000 1.207 68 F HN 0.345 nan 8.300 nan 0.000 0.555 69 D N 1.014 121.524 120.400 0.183 0.000 2.473 69 D HA 0.360 4.817 4.640 -0.305 0.000 0.253 69 D C 0.205 176.555 176.300 0.084 0.000 1.233 69 D CA -0.415 53.636 54.000 0.084 0.000 0.908 69 D CB 1.613 42.425 40.800 0.021 0.000 1.170 69 D HN 0.555 nan 8.370 nan 0.000 0.558 70 A N 2.540 125.391 122.820 0.052 0.000 2.239 70 A HA -0.013 4.124 4.320 -0.305 0.000 0.209 70 A C 1.977 179.579 177.584 0.030 0.000 1.171 70 A CA 0.650 52.690 52.037 0.004 0.000 0.768 70 A CB -0.107 18.867 19.000 -0.044 0.000 0.790 70 A HN 0.500 nan 8.150 nan 0.000 0.478 71 S N -0.584 115.145 115.700 0.048 0.000 2.374 71 S HA -0.183 4.105 4.470 -0.305 0.000 0.227 71 S C 1.855 176.511 174.600 0.094 0.000 1.037 71 S CA 1.475 59.709 58.200 0.056 0.000 1.024 71 S CB -0.538 62.688 63.200 0.043 0.000 0.861 71 S HN 0.475 nan 8.310 nan 0.000 0.456 72 V N 1.825 121.823 119.914 0.140 0.000 2.515 72 V HA -0.109 3.829 4.120 -0.305 0.000 0.250 72 V C 1.775 178.063 176.094 0.324 0.000 1.058 72 V CA 1.319 63.763 62.300 0.239 0.000 1.064 72 V CB -0.456 31.566 31.823 0.331 0.000 0.675 72 V HN 0.469 nan 8.190 nan 0.000 0.461 73 I N -0.403 120.331 120.570 0.274 0.000 2.179 73 I HA -0.247 3.740 4.170 -0.305 0.000 0.242 73 I C 2.687 178.907 176.117 0.172 0.000 1.088 73 I CA 1.549 62.997 61.300 0.247 0.000 1.357 73 I CB -0.492 37.521 38.000 0.022 0.000 1.051 73 I HN 0.312 nan 8.210 nan 0.000 0.409 74 Q N 0.433 120.312 119.800 0.133 0.000 2.124 74 Q HA -0.193 3.964 4.340 -0.305 0.000 0.202 74 Q C 2.127 178.204 176.000 0.128 0.000 0.977 74 Q CA 1.225 57.117 55.803 0.149 0.000 0.850 74 Q CB -0.343 28.454 28.738 0.099 0.000 0.901 74 Q HN 0.500 nan 8.270 nan 0.000 0.429 75 E N 0.848 121.106 120.200 0.097 0.000 2.077 75 E HA -0.200 3.967 4.350 -0.305 0.000 0.193 75 E C 1.971 178.605 176.600 0.057 0.000 0.989 75 E CA 1.077 57.508 56.400 0.051 0.000 0.800 75 E CB 0.001 29.721 29.700 0.033 0.000 0.746 75 E HN 0.290 nan 8.360 nan 0.000 0.452 76 Q N -0.150 119.710 119.800 0.100 0.000 2.050 76 Q HA -0.132 4.025 4.340 -0.305 0.000 0.202 76 Q C 1.917 178.007 176.000 0.151 0.000 0.980 76 Q CA 1.161 57.007 55.803 0.071 0.000 0.840 76 Q CB -0.481 28.113 28.738 -0.241 0.000 0.898 76 Q HN 0.224 nan 8.270 nan 0.000 0.424 77 F N 0.942 120.878 119.950 -0.024 0.000 2.186 77 F HA -0.040 4.291 4.527 -0.326 0.000 0.299 77 F C 1.973 177.768 175.800 -0.009 0.000 1.090 77 F CA 1.645 59.644 58.000 -0.002 0.000 1.307 77 F CB -0.357 38.648 39.000 0.008 0.000 1.019 77 F HN 0.093 nan 8.300 nan 0.000 0.489 78 K N 0.207 120.546 120.400 -0.101 0.000 2.063 78 K HA -0.157 3.980 4.320 -0.305 0.000 0.208 78 K C 2.132 178.588 176.600 -0.240 0.000 1.048 78 K CA 1.426 57.580 56.287 -0.221 0.000 0.928 78 K CB -0.384 32.046 32.500 -0.117 0.000 0.713 78 K HN 0.267 nan 8.250 nan 0.000 0.442 79 A N -0.355 122.334 122.820 -0.217 0.000 2.016 79 A HA -0.034 4.103 4.320 -0.305 0.000 0.217 79 A C 0.155 177.321 177.584 -0.696 0.000 1.162 79 A CA 0.761 52.530 52.037 -0.448 0.000 0.662 79 A CB -0.040 18.671 19.000 -0.482 0.000 0.812 79 A HN 0.381 nan 8.150 nan 0.000 0.450 80 Y N -0.743 119.529 120.300 -0.046 0.000 2.511 80 Y HA 0.286 4.609 4.550 -0.377 0.000 0.356 80 Y C -1.904 173.992 175.900 -0.006 0.000 1.002 80 Y CA -2.333 55.765 58.100 -0.002 0.000 1.127 80 Y CB 0.877 39.358 38.460 0.035 0.000 1.137 80 Y HN 0.191 nan 8.280 nan 0.000 0.652 81 P HA -0.170 nan 4.420 nan 0.000 0.222 81 P C 1.523 178.896 177.300 0.122 0.000 1.147 81 P CA 1.612 64.622 63.100 -0.150 0.000 0.790 81 P CB 0.310 31.865 31.700 -0.242 0.000 0.780 82 S N -0.740 115.037 115.700 0.130 0.000 2.515 82 S HA -0.003 4.284 4.470 -0.305 0.000 0.231 82 S C 1.725 176.415 174.600 0.149 0.000 0.987 82 S CA 0.398 58.676 58.200 0.129 0.000 0.936 82 S CB -1.264 61.998 63.200 0.103 0.000 0.766 82 S HN 0.116 nan 8.310 nan 0.000 0.528 83 L N 1.047 122.388 121.223 0.197 0.000 2.592 83 L HA 0.427 4.584 4.340 -0.305 0.000 0.227 83 L C 1.072 178.001 176.870 0.098 0.000 1.127 83 L CA -0.037 54.873 54.840 0.117 0.000 0.884 83 L CB -0.107 41.982 42.059 0.049 0.000 1.065 83 L HN 0.503 nan 8.230 nan 0.000 0.457 84 G N -0.313 108.611 108.800 0.206 0.000 2.692 84 G HA2 0.362 4.139 3.960 -0.305 0.000 0.291 84 G HA3 0.362 4.139 3.960 -0.305 0.000 0.291 84 G C -1.818 173.115 174.900 0.056 0.000 1.423 84 G CA -0.365 44.728 45.100 -0.011 0.000 0.843 84 G HN -0.064 nan 8.290 nan 0.000 0.486 85 E N 0.510 120.647 120.200 -0.106 0.000 2.151 85 E HA 0.274 4.441 4.350 -0.305 0.000 0.275 85 E C 1.091 177.603 176.600 -0.148 0.000 0.936 85 E CA -0.693 55.690 56.400 -0.028 0.000 0.777 85 E CB 1.533 31.220 29.700 -0.021 0.000 1.108 85 E HN 0.511 nan 8.360 nan 0.000 0.401 86 K N 2.527 122.949 120.400 0.038 0.000 2.044 86 K HA -0.228 3.909 4.320 -0.305 0.000 0.210 86 K C 1.816 178.389 176.600 -0.046 0.000 1.049 86 K CA 2.293 58.604 56.287 0.040 0.000 0.927 86 K CB -0.144 32.508 32.500 0.253 0.000 0.713 86 K HN 0.552 nan 8.250 nan 0.000 0.443 87 S N 0.362 116.059 115.700 -0.006 0.000 2.383 87 S HA -0.164 4.124 4.470 -0.305 0.000 0.229 87 S C 1.774 176.363 174.600 -0.017 0.000 1.030 87 S CA 1.327 59.525 58.200 -0.002 0.000 1.002 87 S CB -0.213 62.993 63.200 0.010 0.000 0.829 87 S HN 0.363 nan 8.310 nan 0.000 0.467 88 K N 0.577 120.948 120.400 -0.048 0.000 2.076 88 K HA 0.115 4.252 4.320 -0.305 0.000 0.204 88 K C 2.159 178.741 176.600 -0.030 0.000 1.051 88 K CA 1.114 57.386 56.287 -0.024 0.000 0.949 88 K CB -0.408 32.062 32.500 -0.049 0.000 0.726 88 K HN 0.262 nan 8.250 nan 0.000 0.443 89 V N 2.169 121.974 119.914 -0.182 0.000 2.343 89 V HA -0.217 3.721 4.120 -0.305 0.000 0.247 89 V C 2.190 178.241 176.094 -0.072 0.000 1.051 89 V CA 1.695 63.874 62.300 -0.202 0.000 1.036 89 V CB -0.372 31.029 31.823 -0.704 0.000 0.654 89 V HN 0.287 nan 8.190 nan 0.000 0.451 90 E N 0.373 120.533 120.200 -0.066 0.000 2.077 90 E HA -0.208 3.959 4.350 -0.305 0.000 0.193 90 E C 2.380 178.971 176.600 -0.014 0.000 0.989 90 E CA 1.541 57.930 56.400 -0.018 0.000 0.800 90 E CB -0.453 29.251 29.700 0.006 0.000 0.746 90 E HN 0.585 nan 8.360 nan 0.000 0.452 91 A N 0.910 123.740 122.820 0.017 0.000 1.902 91 A HA -0.216 3.922 4.320 -0.305 0.000 0.217 91 A C 2.141 179.666 177.584 -0.099 0.000 1.181 91 A CA 1.517 53.585 52.037 0.051 0.000 0.623 91 A CB -0.789 18.312 19.000 0.169 0.000 0.818 91 A HN 0.329 nan 8.150 nan 0.000 0.443 92 Y N 0.783 120.873 120.300 -0.349 0.000 2.114 92 Y HA -0.071 4.292 4.550 -0.312 0.000 0.284 92 Y C 2.674 178.380 175.900 -0.322 0.000 1.143 92 Y CA 1.070 58.778 58.100 -0.652 0.000 1.135 92 Y CB -1.019 37.279 38.460 -0.270 0.000 0.980 92 Y HN 0.297 nan 8.280 nan 0.000 0.499 93 A N 0.670 123.320 122.820 -0.282 0.000 1.940 93 A HA -0.242 3.895 4.320 -0.305 0.000 0.219 93 A C 2.099 179.582 177.584 -0.169 0.000 1.176 93 A CA 1.966 53.844 52.037 -0.265 0.000 0.631 93 A CB -0.815 18.111 19.000 -0.123 0.000 0.814 93 A HN 0.585 nan 8.150 nan 0.000 0.446 94 N N 0.404 119.033 118.700 -0.118 0.000 2.120 94 N HA -0.084 4.473 4.740 -0.305 0.000 0.188 94 N C 1.886 177.349 175.510 -0.077 0.000 1.024 94 N CA 1.584 54.593 53.050 -0.069 0.000 0.852 94 N CB -0.634 37.834 38.487 -0.031 0.000 1.003 94 N HN 0.464 nan 8.380 nan 0.000 0.424 95 A N 0.591 123.337 122.820 -0.123 0.000 1.908 95 A HA -0.099 4.038 4.320 -0.305 0.000 0.218 95 A C 2.472 179.986 177.584 -0.116 0.000 1.181 95 A CA 1.474 53.452 52.037 -0.099 0.000 0.627 95 A CB -0.803 18.127 19.000 -0.116 0.000 0.818 95 A HN 0.115 nan 8.150 nan 0.000 0.445 96 V N 0.002 119.822 119.914 -0.156 0.000 2.358 96 V HA -0.242 3.695 4.120 -0.305 0.000 0.246 96 V C 2.393 178.464 176.094 -0.039 0.000 1.047 96 V CA 2.237 64.466 62.300 -0.119 0.000 1.035 96 V CB -0.663 31.083 31.823 -0.129 0.000 0.658 96 V HN 0.531 nan 8.190 nan 0.000 0.452 97 K N -0.224 120.153 120.400 -0.039 0.000 2.152 97 K HA -0.214 3.923 4.320 -0.305 0.000 0.206 97 K C 2.059 178.669 176.600 0.017 0.000 1.048 97 K CA 1.514 57.803 56.287 0.003 0.000 0.933 97 K CB -0.126 32.368 32.500 -0.009 0.000 0.721 97 K HN 0.524 nan 8.250 nan 0.000 0.447 98 Q N 0.220 120.018 119.800 -0.005 0.000 2.360 98 Q HA 0.151 4.309 4.340 -0.305 0.000 0.202 98 Q C -0.127 175.878 176.000 0.008 0.000 0.915 98 Q CA -0.195 55.611 55.803 0.004 0.000 0.943 98 Q CB 0.355 29.091 28.738 -0.004 0.000 1.064 98 Q HN 0.207 nan 8.270 nan 0.000 0.511 99 L N 3.243 124.463 121.223 -0.005 0.000 2.485 99 L HA 0.083 4.241 4.340 -0.305 0.000 0.275 99 L C -1.717 175.216 176.870 0.105 0.000 1.207 99 L CA -1.322 53.520 54.840 0.004 0.000 0.855 99 L CB -0.106 41.878 42.059 -0.124 0.000 1.114 99 L HN 0.053 nan 8.230 nan 0.000 0.485 100 P HA 0.112 nan 4.420 nan 0.000 0.274 100 P C -0.690 176.726 177.300 0.194 0.000 1.256 100 P CA -0.585 62.590 63.100 0.124 0.000 0.795 100 P CB 0.644 32.401 31.700 0.094 0.000 1.038 101 S N -0.098 115.688 115.700 0.144 0.000 2.552 101 S HA 0.222 4.509 4.470 -0.305 0.000 0.289 101 S C 0.245 174.943 174.600 0.164 0.000 1.304 101 S CA 0.334 58.620 58.200 0.144 0.000 1.063 101 S CB -0.481 62.769 63.200 0.084 0.000 0.848 101 S HN 0.473 nan 8.310 nan 0.000 0.499 102 T N 4.008 118.679 114.554 0.196 0.000 2.921 102 T HA 0.312 4.480 4.350 -0.305 0.000 0.297 102 T C -0.255 174.532 174.700 0.144 0.000 1.013 102 T CA -0.925 61.282 62.100 0.177 0.000 0.990 102 T CB 0.901 69.918 68.868 0.249 0.000 1.023 102 T HN 0.481 nan 8.240 nan 0.000 0.447 103 N N 3.006 121.755 118.700 0.082 0.000 2.374 103 N HA 0.032 4.589 4.740 -0.305 0.000 0.241 103 N C 0.413 175.949 175.510 0.044 0.000 1.262 103 N CA -0.114 52.975 53.050 0.066 0.000 0.880 103 N CB 0.245 38.754 38.487 0.037 0.000 1.105 103 N HN 0.676 nan 8.380 nan 0.000 0.438 104 N N 0.286 119.037 118.700 0.085 0.000 3.322 104 N HA 0.048 4.605 4.740 -0.305 0.000 0.290 104 N C -1.238 174.276 175.510 0.006 0.000 1.297 104 N CA -0.544 52.556 53.050 0.084 0.000 1.167 104 N CB -0.127 38.483 38.487 0.204 0.000 1.434 104 N HN 0.426 nan 8.380 nan 0.000 0.526 105 D N -1.282 119.092 120.400 -0.042 0.000 2.527 105 D HA 0.201 4.658 4.640 -0.305 0.000 0.233 105 D C 0.259 176.518 176.300 -0.069 0.000 1.063 105 D CA -0.683 53.294 54.000 -0.038 0.000 0.880 105 D CB 1.462 42.252 40.800 -0.015 0.000 1.457 105 D HN 0.075 nan 8.370 nan 0.000 0.475 106 c N 1.129 119.698 118.600 -0.052 0.000 2.398 106 c HA -0.119 4.269 4.570 -0.305 0.000 0.276 106 c C 2.906 176.992 174.090 -0.007 0.000 1.222 106 c CA 1.540 57.839 56.329 -0.051 0.000 1.746 106 c CB -1.406 41.074 42.510 -0.050 0.000 2.039 106 c HN 0.849 nan 8.230 nan 0.000 0.470 107 A N 0.568 123.387 122.820 -0.002 0.000 1.877 107 A HA 0.031 4.168 4.320 -0.305 0.000 0.216 107 A C 2.379 180.007 177.584 0.074 0.000 1.186 107 A CA 2.319 54.378 52.037 0.037 0.000 0.620 107 A CB -0.995 18.015 19.000 0.017 0.000 0.822 107 A HN 0.601 nan 8.150 nan 0.000 0.443 108 A N -0.627 122.209 122.820 0.026 0.000 1.877 108 A HA 0.008 4.146 4.320 -0.305 0.000 0.216 108 A C 2.252 179.850 177.584 0.023 0.000 1.186 108 A CA 1.817 53.870 52.037 0.027 0.000 0.620 108 A CB -1.035 17.966 19.000 0.002 0.000 0.822 108 A HN 0.406 nan 8.150 nan 0.000 0.443 109 V N -1.232 118.629 119.914 -0.089 0.000 2.287 109 V HA -0.260 3.677 4.120 -0.305 0.000 0.248 109 V C 2.301 178.448 176.094 0.089 0.000 1.053 109 V CA 2.252 64.455 62.300 -0.162 0.000 1.027 109 V CB -0.972 30.523 31.823 -0.547 0.000 0.646 109 V HN 0.619 nan 8.190 nan 0.000 0.447 110 F N 1.033 120.954 119.950 -0.048 0.000 2.102 110 F HA -0.210 4.135 4.527 -0.305 0.000 0.298 110 F C 2.535 178.357 175.800 0.037 0.000 1.105 110 F CA 2.394 60.387 58.000 -0.011 0.000 1.239 110 F CB -0.209 38.753 39.000 -0.062 0.000 0.991 110 F HN -0.012 nan 8.300 nan 0.000 0.474 111 K N 0.253 120.775 120.400 0.203 0.000 2.057 111 K HA -0.173 3.964 4.320 -0.305 0.000 0.207 111 K C 2.206 178.806 176.600 0.000 0.000 1.049 111 K CA 1.253 57.607 56.287 0.112 0.000 0.931 111 K CB -0.429 32.147 32.500 0.127 0.000 0.714 111 K HN 0.328 nan 8.250 nan 0.000 0.440 112 A N 0.123 122.969 122.820 0.043 0.000 1.877 112 A HA -0.199 3.939 4.320 -0.305 0.000 0.216 112 A C 2.065 179.558 177.584 -0.151 0.000 1.186 112 A CA 1.468 53.509 52.037 0.006 0.000 0.620 112 A CB -0.857 18.253 19.000 0.183 0.000 0.822 112 A HN 0.580 nan 8.150 nan 0.000 0.443 113 Y N 0.449 120.577 120.300 -0.287 0.000 2.395 113 Y HA -0.060 4.309 4.550 -0.302 0.000 0.293 113 Y C 1.925 177.647 175.900 -0.298 0.000 1.123 113 Y CA 1.219 59.093 58.100 -0.376 0.000 1.227 113 Y CB -0.246 38.051 38.460 -0.272 0.000 1.012 113 Y HN 0.454 nan 8.280 nan 0.000 0.552 114 D N -0.028 120.126 120.400 -0.410 0.000 2.116 114 D HA -0.171 4.286 4.640 -0.305 0.000 0.193 114 D C -0.634 175.505 176.300 -0.269 0.000 0.998 114 D CA 1.651 55.389 54.000 -0.438 0.000 0.836 114 D CB -0.998 39.523 40.800 -0.465 0.000 0.951 114 D HN 0.221 nan 8.370 nan 0.000 0.449 115 P HA -0.114 nan 4.420 nan 0.000 0.216 115 P C 1.649 178.838 177.300 -0.185 0.000 1.150 115 P CA 0.802 63.807 63.100 -0.158 0.000 0.837 115 P CB 0.078 31.706 31.700 -0.119 0.000 0.786 116 V N -0.844 118.882 119.914 -0.313 0.000 2.307 116 V HA -0.272 3.665 4.120 -0.305 0.000 0.245 116 V C 2.449 178.380 176.094 -0.272 0.000 1.045 116 V CA 2.139 64.284 62.300 -0.259 0.000 1.024 116 V CB -1.475 30.061 31.823 -0.478 0.000 0.651 116 V HN 0.164 nan 8.190 nan 0.000 0.449 117 H N 0.884 119.551 119.070 -0.672 0.000 2.319 117 H HA -0.184 4.187 4.556 -0.308 0.000 0.297 117 H C 2.260 177.502 175.328 -0.144 0.000 1.097 117 H CA 2.206 58.057 56.048 -0.328 0.000 1.285 117 H CB -0.028 29.596 29.762 -0.230 0.000 1.368 117 H HN 0.335 nan 8.280 nan 0.000 0.495 118 K N -0.506 119.808 120.400 -0.143 0.000 2.103 118 K HA 0.035 4.172 4.320 -0.305 0.000 0.204 118 K C 2.297 178.769 176.600 -0.214 0.000 1.052 118 K CA 0.818 57.011 56.287 -0.156 0.000 0.945 118 K CB 0.037 32.504 32.500 -0.055 0.000 0.722 118 K HN 0.362 nan 8.250 nan 0.000 0.443 119 A N 0.730 123.412 122.820 -0.230 0.000 2.119 119 A HA -0.091 4.047 4.320 -0.305 0.000 0.216 119 A C 0.854 178.009 177.584 -0.715 0.000 1.152 119 A CA 0.938 52.735 52.037 -0.399 0.000 0.708 119 A CB -0.121 18.663 19.000 -0.360 0.000 0.805 119 A HN 0.286 nan 8.150 nan 0.000 0.460 120 H N -1.810 117.123 119.070 -0.228 0.000 2.750 120 H HA 0.174 4.549 4.556 -0.302 0.000 0.239 120 H C 1.139 176.224 175.328 -0.405 0.000 1.210 120 H CA 0.115 55.981 56.048 -0.304 0.000 0.936 120 H CB 0.277 29.839 29.762 -0.333 0.000 2.074 120 H HN 0.557 nan 8.280 nan 0.000 0.622 121 K N 0.969 121.183 120.400 -0.310 0.000 2.002 121 K HA -0.136 4.002 4.320 -0.305 0.000 0.209 121 K C 1.118 177.544 176.600 -0.289 0.000 1.048 121 K CA 1.681 57.758 56.287 -0.349 0.000 0.930 121 K CB 0.317 32.617 32.500 -0.334 0.000 0.714 121 K HN 0.070 nan 8.250 nan 0.000 0.438 122 D N -0.135 120.116 120.400 -0.247 0.000 2.144 122 D HA -0.105 4.352 4.640 -0.305 0.000 0.200 122 D C 1.842 178.003 176.300 -0.232 0.000 0.978 122 D CA 1.355 55.214 54.000 -0.234 0.000 0.833 122 D CB -0.269 40.428 40.800 -0.172 0.000 0.961 122 D HN 0.307 nan 8.370 nan 0.000 0.470 123 T N 0.489 114.912 114.554 -0.218 0.000 2.684 123 T HA -0.158 4.009 4.350 -0.305 0.000 0.267 123 T C 2.216 176.784 174.700 -0.220 0.000 1.036 123 T CA 2.019 63.999 62.100 -0.199 0.000 1.148 123 T CB -0.267 68.505 68.868 -0.161 0.000 0.863 123 T HN 0.233 nan 8.240 nan 0.000 0.436 124 S N 1.362 116.854 115.700 -0.347 0.000 2.368 124 S HA -0.043 4.245 4.470 -0.305 0.000 0.224 124 S C 2.012 176.639 174.600 0.045 0.000 1.029 124 S CA 1.088 59.255 58.200 -0.054 0.000 0.988 124 S CB -0.328 62.834 63.200 -0.064 0.000 0.838 124 S HN 0.446 nan 8.310 nan 0.000 0.462 125 K N 1.414 121.549 120.400 -0.443 0.000 2.057 125 K HA -0.101 4.036 4.320 -0.305 0.000 0.207 125 K C 1.820 178.127 176.600 -0.488 0.000 1.049 125 K CA 1.585 57.215 56.287 -1.096 0.000 0.931 125 K CB -0.245 31.555 32.500 -1.168 0.000 0.714 125 K HN 0.299 nan 8.250 nan 0.000 0.440 126 N N 0.904 119.428 118.700 -0.293 0.000 2.106 126 N HA -0.161 4.397 4.740 -0.305 0.000 0.188 126 N C 1.618 177.033 175.510 -0.159 0.000 1.029 126 N CA 0.817 53.761 53.050 -0.178 0.000 0.848 126 N CB -0.354 38.053 38.487 -0.133 0.000 1.007 126 N HN 0.089 nan 8.380 nan 0.000 0.423 127 L N -0.405 120.734 121.223 -0.139 0.000 2.083 127 L HA 0.030 4.187 4.340 -0.305 0.000 0.209 127 L C 0.605 177.154 176.870 -0.534 0.000 1.083 127 L CA 1.439 56.121 54.840 -0.263 0.000 0.752 127 L CB -0.423 41.517 42.059 -0.199 0.000 0.899 127 L HN 0.047 nan 8.230 nan 0.000 0.433 128 F N -0.474 119.460 119.950 -0.026 0.000 2.837 128 F HA 0.265 4.573 4.527 -0.366 0.000 0.298 128 F C 0.347 176.274 175.800 0.211 0.000 1.161 128 F CA -0.576 57.481 58.000 0.096 0.000 1.353 128 F CB -0.459 38.822 39.000 0.469 0.000 0.951 128 F HN 0.135 nan 8.300 nan 0.000 0.508 129 H N -1.197 118.001 119.070 0.213 0.000 2.880 129 H HA -0.150 4.212 4.556 -0.324 0.000 0.304 129 H C 1.481 176.998 175.328 0.314 0.000 1.259 129 H CA 0.560 56.697 56.048 0.149 0.000 1.153 129 H CB -1.549 28.260 29.762 0.077 0.000 1.395 129 H HN 0.520 nan 8.280 nan 0.000 0.420 130 G N -0.279 108.669 108.800 0.247 0.000 3.044 130 G HA2 -0.086 3.692 3.960 -0.305 0.000 0.223 130 G HA3 -0.086 3.692 3.960 -0.305 0.000 0.223 130 G C 0.709 175.531 174.900 -0.129 0.000 1.123 130 G CA 0.115 45.268 45.100 0.088 0.000 0.765 130 G HN 0.296 nan 8.290 nan 0.000 0.546 131 N N 1.092 119.733 118.700 -0.099 0.000 2.406 131 N HA 0.158 4.716 4.740 -0.305 0.000 0.251 131 N C 1.079 176.600 175.510 0.018 0.000 1.069 131 N CA -0.112 52.889 53.050 -0.082 0.000 0.947 131 N CB 1.173 39.604 38.487 -0.093 0.000 1.111 131 N HN 0.083 nan 8.380 nan 0.000 0.497 132 K N 2.425 122.845 120.400 0.033 0.000 2.057 132 K HA -0.194 3.943 4.320 -0.305 0.000 0.207 132 K C 1.202 177.844 176.600 0.070 0.000 1.049 132 K CA 1.314 57.648 56.287 0.078 0.000 0.931 132 K CB 0.174 32.717 32.500 0.070 0.000 0.714 132 K HN 0.515 nan 8.250 nan 0.000 0.440 133 E N 1.261 121.484 120.200 0.039 0.000 2.047 133 E HA -0.117 4.050 4.350 -0.305 0.000 0.191 133 E C 1.791 178.417 176.600 0.042 0.000 0.987 133 E CA 1.105 57.527 56.400 0.037 0.000 0.799 133 E CB -0.103 29.608 29.700 0.019 0.000 0.752 133 E HN 0.179 nan 8.360 nan 0.000 0.449 134 L N -0.176 121.067 121.223 0.032 0.000 2.093 134 L HA -0.129 4.028 4.340 -0.305 0.000 0.208 134 L C 2.389 179.287 176.870 0.045 0.000 1.085 134 L CA 1.565 56.426 54.840 0.035 0.000 0.755 134 L CB -0.592 41.480 42.059 0.022 0.000 0.904 134 L HN 0.186 nan 8.230 nan 0.000 0.435 135 T N -0.707 113.884 114.554 0.063 0.000 2.857 135 T HA -0.177 3.991 4.350 -0.305 0.000 0.266 135 T C 1.908 176.673 174.700 0.109 0.000 1.048 135 T CA 1.040 63.166 62.100 0.043 0.000 1.139 135 T CB -0.055 68.880 68.868 0.111 0.000 0.874 135 T HN 0.242 nan 8.240 nan 0.000 0.455 136 K N 0.966 121.464 120.400 0.163 0.000 2.063 136 K HA -0.128 4.009 4.320 -0.305 0.000 0.208 136 K C 2.511 179.194 176.600 0.137 0.000 1.048 136 K CA 1.621 58.018 56.287 0.184 0.000 0.928 136 K CB -0.664 31.904 32.500 0.113 0.000 0.713 136 K HN 0.358 nan 8.250 nan 0.000 0.442 137 G N 1.629 110.479 108.800 0.083 0.000 2.446 137 G HA2 -0.250 3.527 3.960 -0.305 0.000 0.217 137 G HA3 -0.250 3.527 3.960 -0.305 0.000 0.217 137 G C 1.556 176.487 174.900 0.053 0.000 1.168 137 G CA 0.922 46.059 45.100 0.061 0.000 0.771 137 G HN 0.243 nan 8.290 nan 0.000 0.551 138 L N -1.138 120.094 121.223 0.014 0.000 2.046 138 L HA -0.071 4.086 4.340 -0.305 0.000 0.208 138 L C 2.724 179.572 176.870 -0.037 0.000 1.077 138 L CA 0.948 55.764 54.840 -0.039 0.000 0.747 138 L CB -0.511 41.461 42.059 -0.146 0.000 0.896 138 L HN 0.152 nan 8.230 nan 0.000 0.432 139 Y N 0.736 121.028 120.300 -0.013 0.000 2.207 139 Y HA -0.245 4.128 4.550 -0.294 0.000 0.287 139 Y C 2.648 178.542 175.900 -0.009 0.000 1.156 139 Y CA 1.269 59.354 58.100 -0.024 0.000 1.182 139 Y CB -0.372 38.070 38.460 -0.031 0.000 0.979 139 Y HN 0.244 nan 8.280 nan 0.000 0.521 140 E N -0.147 120.153 120.200 0.166 0.000 2.072 140 E HA -0.197 3.970 4.350 -0.305 0.000 0.191 140 E C 2.097 178.740 176.600 0.071 0.000 0.985 140 E CA 1.063 57.521 56.400 0.096 0.000 0.801 140 E CB -0.161 29.582 29.700 0.073 0.000 0.750 140 E HN 0.458 nan 8.360 nan 0.000 0.452 141 K N 0.623 121.060 120.400 0.062 0.000 2.057 141 K HA -0.116 4.021 4.320 -0.305 0.000 0.207 141 K C 2.225 178.855 176.600 0.049 0.000 1.049 141 K CA 0.974 57.290 56.287 0.048 0.000 0.931 141 K CB -0.090 32.435 32.500 0.042 0.000 0.714 141 K HN 0.096 nan 8.250 nan 0.000 0.440 142 L N -0.102 121.155 121.223 0.058 0.000 2.156 142 L HA -0.050 4.108 4.340 -0.305 0.000 0.208 142 L C 1.748 178.663 176.870 0.075 0.000 1.095 142 L CA 0.730 55.607 54.840 0.061 0.000 0.770 142 L CB -0.938 41.151 42.059 0.050 0.000 0.914 142 L HN 0.425 nan 8.230 nan 0.000 0.439 143 G N 1.818 110.670 108.800 0.086 0.000 2.698 143 G HA2 -0.484 3.293 3.960 -0.305 0.000 0.337 143 G HA3 -0.484 3.293 3.960 -0.305 0.000 0.337 143 G C 1.001 175.956 174.900 0.091 0.000 1.286 143 G CA 1.030 46.175 45.100 0.075 0.000 1.000 143 G HN 0.524 nan 8.290 nan 0.000 0.547 144 K N 0.559 121.009 120.400 0.083 0.000 2.442 144 K HA 0.015 4.153 4.320 -0.305 0.000 0.198 144 K C 1.184 177.912 176.600 0.213 0.000 1.042 144 K CA 1.882 58.238 56.287 0.114 0.000 0.958 144 K CB 0.011 32.536 32.500 0.041 0.000 0.766 144 K HN 0.424 nan 8.250 nan 0.000 0.474 145 D N 0.698 121.204 120.400 0.178 0.000 2.349 145 D HA 0.118 4.575 4.640 -0.305 0.000 0.215 145 D C 0.300 176.771 176.300 0.285 0.000 1.016 145 D CA 0.402 54.532 54.000 0.217 0.000 0.870 145 D CB 0.377 41.238 40.800 0.103 0.000 0.917 145 D HN 0.319 nan 8.370 nan 0.000 0.524 146 I N 0.313 120.965 120.570 0.138 0.000 2.730 146 I HA 0.182 4.169 4.170 -0.305 0.000 0.298 146 I C -0.382 175.356 176.117 -0.630 0.000 1.089 146 I CA -1.014 60.149 61.300 -0.228 0.000 1.041 146 I CB 2.409 40.375 38.000 -0.057 0.000 1.235 146 I HN -0.349 nan 8.210 nan 0.000 0.423 147 R N 6.025 125.698 120.500 -1.378 0.000 2.538 147 R HA 0.097 4.255 4.340 -0.305 0.000 0.282 147 R C -0.933 175.149 176.300 -0.363 0.000 1.009 147 R CA 0.111 55.601 56.100 -1.017 0.000 1.063 147 R CB 0.612 30.258 30.300 -1.091 0.000 0.945 147 R HN 0.608 nan 8.270 nan 0.000 0.414 148 Q N 3.181 122.813 119.800 -0.280 0.000 2.221 148 Q HA 0.217 4.374 4.340 -0.305 0.000 0.242 148 Q C -0.210 175.548 176.000 -0.404 0.000 0.940 148 Q CA -0.573 55.024 55.803 -0.344 0.000 0.896 148 Q CB 1.194 29.791 28.738 -0.235 0.000 1.226 148 Q HN 0.427 nan 8.270 nan 0.000 0.463 149 K N 1.297 121.354 120.400 -0.573 0.000 2.489 149 K HA -0.049 4.088 4.320 -0.305 0.000 0.278 149 K C 0.077 176.536 176.600 -0.236 0.000 1.000 149 K CA 0.421 56.470 56.287 -0.396 0.000 1.012 149 K CB 0.290 32.566 32.500 -0.373 0.000 0.903 149 K HN 0.503 nan 8.250 nan 0.000 0.485 150 K N 0.107 120.413 120.400 -0.157 0.000 3.446 150 K HA -0.259 3.878 4.320 -0.305 0.000 0.312 150 K C -0.157 176.419 176.600 -0.039 0.000 1.329 150 K CA 0.937 57.186 56.287 -0.064 0.000 0.935 150 K CB -0.994 31.475 32.500 -0.051 0.000 1.281 150 K HN 0.684 nan 8.250 nan 0.000 0.457 151 Q N 1.436 121.198 119.800 -0.063 0.000 2.307 151 Q HA 0.316 4.473 4.340 -0.305 0.000 0.262 151 Q C -0.386 175.648 176.000 0.056 0.000 0.961 151 Q CA -0.302 55.496 55.803 -0.009 0.000 0.882 151 Q CB 1.713 30.429 28.738 -0.035 0.000 1.264 151 Q HN 0.172 nan 8.270 nan 0.000 0.446 152 S N 3.326 119.087 115.700 0.101 0.000 2.593 152 S HA -0.138 4.149 4.470 -0.305 0.000 0.300 152 S C 0.624 175.384 174.600 0.266 0.000 1.267 152 S CA 0.186 58.491 58.200 0.175 0.000 1.065 152 S CB 0.261 63.544 63.200 0.138 0.000 0.807 152 S HN 0.788 nan 8.310 nan 0.000 0.499 153 Y N 4.909 125.383 120.300 0.290 0.000 2.224 153 Y HA -0.094 4.270 4.550 -0.310 0.000 0.289 153 Y C 1.485 177.599 175.900 0.357 0.000 1.146 153 Y CA 1.876 60.170 58.100 0.325 0.000 1.182 153 Y CB -0.266 38.355 38.460 0.267 0.000 0.983 153 Y HN 0.876 nan 8.280 nan 0.000 0.524 154 F N 0.137 120.225 119.950 0.230 0.000 2.126 154 F HA -0.267 4.078 4.527 -0.304 0.000 0.299 154 F C 2.592 178.487 175.800 0.158 0.000 1.096 154 F CA 1.653 59.742 58.000 0.149 0.000 1.255 154 F CB -0.404 38.625 39.000 0.048 0.000 0.997 154 F HN 0.092 nan 8.300 nan 0.000 0.479 155 E N 0.356 120.750 120.200 0.324 0.000 2.058 155 E HA -0.290 3.877 4.350 -0.305 0.000 0.194 155 E C 2.172 178.862 176.600 0.150 0.000 0.997 155 E CA 1.513 58.034 56.400 0.202 0.000 0.801 155 E CB -0.352 29.438 29.700 0.150 0.000 0.746 155 E HN 0.391 nan 8.360 nan 0.000 0.450 156 F N 1.359 121.301 119.950 -0.013 0.000 2.065 156 F HA -0.301 4.045 4.527 -0.302 0.000 0.298 156 F C 2.274 178.049 175.800 -0.041 0.000 1.112 156 F CA 1.857 59.784 58.000 -0.122 0.000 1.212 156 F CB -0.819 37.949 39.000 -0.386 0.000 0.975 156 F HN 0.155 nan 8.300 nan 0.000 0.476 157 c N 0.865 119.312 118.600 -0.256 0.000 2.453 157 c HA -0.142 4.246 4.570 -0.305 0.000 0.277 157 c C 2.642 176.862 174.090 0.217 0.000 1.262 157 c CA 1.211 57.461 56.329 -0.133 0.000 1.718 157 c CB -1.298 41.220 42.510 0.012 0.000 2.031 157 c HN 0.557 nan 8.230 nan 0.000 0.480 158 E N 1.199 121.599 120.200 0.334 0.000 2.097 158 E HA -0.221 3.946 4.350 -0.305 0.000 0.196 158 E C 1.726 178.425 176.600 0.165 0.000 1.000 158 E CA 1.347 57.942 56.400 0.326 0.000 0.804 158 E CB -0.269 29.569 29.700 0.231 0.000 0.740 158 E HN 0.607 nan 8.360 nan 0.000 0.454 159 N N 0.690 119.401 118.700 0.019 0.000 2.244 159 N HA -0.140 4.418 4.740 -0.305 0.000 0.183 159 N C 1.560 176.969 175.510 -0.168 0.000 1.016 159 N CA 0.848 53.868 53.050 -0.049 0.000 0.866 159 N CB -0.126 38.332 38.487 -0.048 0.000 0.980 159 N HN 0.137 nan 8.380 nan 0.000 0.430 160 K N -0.399 119.792 120.400 -0.349 0.000 2.057 160 K HA -0.081 4.056 4.320 -0.305 0.000 0.206 160 K C 1.029 177.235 176.600 -0.658 0.000 1.050 160 K CA 1.176 57.096 56.287 -0.611 0.000 0.935 160 K CB 0.016 31.921 32.500 -0.992 0.000 0.715 160 K HN 0.132 nan 8.250 nan 0.000 0.439 161 Y N -1.743 118.454 120.300 -0.173 0.000 2.524 161 Y HA 0.121 4.487 4.550 -0.307 0.000 0.270 161 Y C 0.032 175.514 175.900 -0.696 0.000 1.094 161 Y CA 0.030 57.896 58.100 -0.391 0.000 1.276 161 Y CB 0.653 38.899 38.460 -0.357 0.000 1.130 161 Y HN -0.055 nan 8.280 nan 0.000 0.536 162 Y N 1.268 121.588 120.300 0.035 0.000 2.562 162 Y HA 0.374 4.741 4.550 -0.305 0.000 0.363 162 Y C -2.620 173.268 175.900 -0.019 0.000 0.991 162 Y CA -3.510 54.590 58.100 0.000 0.000 1.121 162 Y CB 0.119 38.563 38.460 -0.026 0.000 1.159 162 Y HN -0.124 nan 8.280 nan 0.000 0.651 163 P HA 0.083 nan 4.420 nan 0.000 0.268 163 P C 0.212 177.531 177.300 0.033 0.000 1.205 163 P CA 0.088 63.193 63.100 0.008 0.000 0.771 163 P CB 1.064 32.741 31.700 -0.039 0.000 0.858 164 A N 2.584 125.420 122.820 0.027 0.000 2.561 164 A HA 0.377 4.514 4.320 -0.305 0.000 0.234 164 A C 1.595 179.190 177.584 0.017 0.000 1.055 164 A CA 0.905 52.957 52.037 0.026 0.000 0.756 164 A CB -1.436 17.577 19.000 0.021 0.000 0.986 164 A HN 0.898 nan 8.150 nan 0.000 0.505 165 G N 0.735 109.547 108.800 0.019 0.000 2.225 165 G HA2 -0.194 3.583 3.960 -0.305 0.000 0.254 165 G HA3 -0.194 3.583 3.960 -0.305 0.000 0.254 165 G C 0.660 175.568 174.900 0.014 0.000 0.988 165 G CA 1.140 46.248 45.100 0.014 0.000 0.625 165 G HN 2.244 nan 8.290 nan 0.000 0.527 166 S N 0.218 115.930 115.700 0.020 0.000 2.713 166 S HA 0.536 4.823 4.470 -0.305 0.000 0.283 166 S C 1.085 175.704 174.600 0.031 0.000 1.161 166 S CA 0.523 58.735 58.200 0.019 0.000 0.999 166 S CB 1.777 64.986 63.200 0.015 0.000 1.039 166 S HN 0.545 nan 8.310 nan 0.000 0.548 167 D N -0.045 120.373 120.400 0.029 0.000 2.378 167 D HA -0.039 4.418 4.640 -0.305 0.000 0.227 167 D C 0.950 177.286 176.300 0.059 0.000 1.012 167 D CA 0.579 54.600 54.000 0.035 0.000 0.905 167 D CB -0.121 40.694 40.800 0.026 0.000 0.895 167 D HN 0.607 nan 8.370 nan 0.000 0.532 168 K N -0.226 120.223 120.400 0.081 0.000 2.314 168 K HA 0.048 4.186 4.320 -0.305 0.000 0.198 168 K C 2.011 178.737 176.600 0.211 0.000 1.045 168 K CA -0.122 56.264 56.287 0.166 0.000 0.988 168 K CB 0.281 32.871 32.500 0.151 0.000 0.783 168 K HN -0.082 nan 8.250 nan 0.000 0.484 169 R N 2.581 123.159 120.500 0.130 0.000 2.105 169 R HA -0.184 3.973 4.340 -0.305 0.000 0.239 169 R C 2.187 178.514 176.300 0.046 0.000 1.135 169 R CA 1.860 58.021 56.100 0.102 0.000 0.967 169 R CB -0.440 29.899 30.300 0.064 0.000 0.861 169 R HN 0.350 nan 8.270 nan 0.000 0.442 170 Q N -0.206 119.616 119.800 0.037 0.000 2.248 170 Q HA -0.247 3.910 4.340 -0.305 0.000 0.208 170 Q C 1.564 177.548 176.000 -0.026 0.000 0.984 170 Q CA 1.738 57.547 55.803 0.008 0.000 0.875 170 Q CB -0.379 28.368 28.738 0.015 0.000 0.910 170 Q HN 0.513 nan 8.270 nan 0.000 0.433 171 Q N 0.588 120.362 119.800 -0.043 0.000 2.291 171 Q HA -0.016 4.141 4.340 -0.305 0.000 0.205 171 Q C 2.098 177.952 176.000 -0.244 0.000 0.970 171 Q CA 0.843 56.563 55.803 -0.137 0.000 0.876 171 Q CB -0.063 28.588 28.738 -0.146 0.000 0.935 171 Q HN 0.502 nan 8.270 nan 0.000 0.455 172 L N -0.324 120.761 121.223 -0.230 0.000 2.191 172 L HA -0.237 3.920 4.340 -0.305 0.000 0.212 172 L C 2.420 179.234 176.870 -0.093 0.000 1.103 172 L CA 0.563 55.287 54.840 -0.194 0.000 0.769 172 L CB -0.593 41.400 42.059 -0.110 0.000 0.908 172 L HN 0.379 nan 8.230 nan 0.000 0.438 173 c N -0.295 118.268 118.600 -0.062 0.000 2.401 173 c HA -0.216 4.171 4.570 -0.305 0.000 0.276 173 c C 2.832 176.908 174.090 -0.023 0.000 1.233 173 c CA 0.850 57.162 56.329 -0.027 0.000 1.753 173 c CB -0.757 41.743 42.510 -0.016 0.000 2.029 173 c HN 0.540 nan 8.230 nan 0.000 0.478 174 Q N 0.269 120.040 119.800 -0.048 0.000 2.062 174 Q HA 0.114 4.272 4.340 -0.305 0.000 0.196 174 Q C 2.059 178.040 176.000 -0.032 0.000 0.967 174 Q CA 1.107 56.888 55.803 -0.038 0.000 0.832 174 Q CB -0.319 28.380 28.738 -0.066 0.000 0.899 174 Q HN 0.624 nan 8.270 nan 0.000 0.442 175 I N 0.398 120.919 120.570 -0.081 0.000 2.151 175 I HA -0.335 3.652 4.170 -0.305 0.000 0.243 175 I C 2.027 178.170 176.117 0.043 0.000 1.080 175 I CA 1.382 62.675 61.300 -0.013 0.000 1.339 175 I CB -0.207 37.733 38.000 -0.099 0.000 1.039 175 I HN 0.159 nan 8.210 nan 0.000 0.409 176 R N 0.374 120.874 120.500 0.000 0.000 2.237 176 R HA -0.105 4.052 4.340 -0.305 0.000 0.219 176 R C 1.381 177.661 176.300 -0.033 0.000 1.080 176 R CA 0.659 56.752 56.100 -0.012 0.000 0.995 176 R CB -0.124 30.185 30.300 0.014 0.000 0.875 176 R HN 0.530 nan 8.270 nan 0.000 0.462 177 Q N -0.476 119.346 119.800 0.037 0.000 2.212 177 Q HA 0.035 4.193 4.340 -0.305 0.000 0.213 177 Q C -0.778 175.390 176.000 0.279 0.000 0.874 177 Q CA -0.170 55.719 55.803 0.143 0.000 0.965 177 Q CB 0.375 29.180 28.738 0.112 0.000 1.074 177 Q HN 0.270 nan 8.270 nan 0.000 0.473 178 Y N -1.514 118.927 120.300 0.235 0.000 4.409 178 Y HA -0.267 4.100 4.550 -0.305 0.000 0.228 178 Y C 0.018 176.031 175.900 0.188 0.000 1.108 178 Y CA 0.793 59.061 58.100 0.279 0.000 1.955 178 Y CB -2.489 36.098 38.460 0.212 0.000 1.615 178 Y HN 0.025 nan 8.280 nan 0.000 0.665 179 T N 1.160 115.843 114.554 0.214 0.000 2.799 179 T HA 0.370 4.537 4.350 -0.305 0.000 0.296 179 T C 0.508 175.248 174.700 0.067 0.000 0.947 179 T CA -0.246 61.912 62.100 0.096 0.000 1.141 179 T CB 0.802 69.671 68.868 0.003 0.000 0.891 179 T HN 0.049 nan 8.240 nan 0.000 0.533 180 V N 6.678 126.648 119.914 0.094 0.000 2.389 180 V HA 0.237 4.174 4.120 -0.305 0.000 0.264 180 V C 0.559 176.635 176.094 -0.029 0.000 1.049 180 V CA -0.456 61.935 62.300 0.152 0.000 0.932 180 V CB -0.029 31.921 31.823 0.211 0.000 1.011 180 V HN 0.707 nan 8.190 nan 0.000 0.475 181 L N 3.717 124.625 121.223 -0.524 0.000 2.468 181 L HA 0.457 4.614 4.340 -0.305 0.000 0.254 181 L C 0.797 177.785 176.870 0.197 0.000 1.171 181 L CA -0.359 54.291 54.840 -0.316 0.000 0.809 181 L CB 0.636 42.316 42.059 -0.630 0.000 1.155 181 L HN 0.477 nan 8.230 nan 0.000 0.473 182 D N -1.270 119.202 120.400 0.120 0.000 2.441 182 D HA 0.021 4.478 4.640 -0.305 0.000 0.210 182 D C -0.020 176.211 176.300 -0.115 0.000 1.102 182 D CA 0.082 54.123 54.000 0.068 0.000 0.840 182 D CB 0.371 41.217 40.800 0.078 0.000 0.990 182 D HN 0.545 nan 8.370 nan 0.000 0.505 183 D N -0.240 120.144 120.400 -0.026 0.000 2.348 183 D HA 0.218 4.675 4.640 -0.305 0.000 0.249 183 D C 1.168 177.419 176.300 -0.082 0.000 1.110 183 D CA -0.460 53.514 54.000 -0.043 0.000 0.967 183 D CB 1.853 42.666 40.800 0.022 0.000 1.139 183 D HN -0.113 nan 8.370 nan 0.000 0.466 184 A N 1.099 123.862 122.820 -0.095 0.000 1.908 184 A HA -0.205 3.932 4.320 -0.305 0.000 0.218 184 A C 2.116 179.644 177.584 -0.093 0.000 1.181 184 A CA 1.475 53.443 52.037 -0.115 0.000 0.627 184 A CB -0.800 18.150 19.000 -0.083 0.000 0.818 184 A HN 0.577 nan 8.150 nan 0.000 0.445 185 L N -1.692 119.508 121.223 -0.038 0.000 2.017 185 L HA -0.110 4.048 4.340 -0.305 0.000 0.208 185 L C 2.199 179.058 176.870 -0.019 0.000 1.073 185 L CA 2.382 57.188 54.840 -0.056 0.000 0.745 185 L CB -0.762 41.268 42.059 -0.049 0.000 0.894 185 L HN 0.406 nan 8.230 nan 0.000 0.432 186 F N 0.375 120.327 119.950 0.003 0.000 2.171 186 F HA -0.185 4.161 4.527 -0.301 0.000 0.300 186 F C 2.292 178.109 175.800 0.029 0.000 1.090 186 F CA 1.728 59.802 58.000 0.124 0.000 1.293 186 F CB -0.247 38.853 39.000 0.166 0.000 1.013 186 F HN 0.064 nan 8.300 nan 0.000 0.486 187 K N -0.050 120.253 120.400 -0.162 0.000 2.097 187 K HA -0.227 3.911 4.320 -0.305 0.000 0.206 187 K C 2.113 178.562 176.600 -0.251 0.000 1.049 187 K CA 1.683 57.808 56.287 -0.271 0.000 0.933 187 K CB -0.327 31.948 32.500 -0.376 0.000 0.717 187 K HN 0.391 nan 8.250 nan 0.000 0.442 188 E N 0.248 120.266 120.200 -0.304 0.000 2.072 188 E HA -0.239 3.928 4.350 -0.305 0.000 0.191 188 E C 2.039 178.207 176.600 -0.719 0.000 0.985 188 E CA 1.125 57.272 56.400 -0.423 0.000 0.801 188 E CB 0.004 29.463 29.700 -0.402 0.000 0.750 188 E HN 0.356 nan 8.360 nan 0.000 0.452 189 H N -0.249 118.250 119.070 -0.951 0.000 2.353 189 H HA -0.061 4.313 4.556 -0.303 0.000 0.300 189 H C 1.916 176.955 175.328 -0.482 0.000 1.090 189 H CA 2.422 57.989 56.048 -0.802 0.000 1.327 189 H CB -0.323 29.256 29.762 -0.305 0.000 1.383 189 H HN 0.040 nan 8.280 nan 0.000 0.508 190 T N -0.319 113.853 114.554 -0.637 0.000 2.867 190 T HA -0.147 4.020 4.350 -0.305 0.000 0.268 190 T C 1.551 176.047 174.700 -0.340 0.000 1.057 190 T CA 1.449 63.180 62.100 -0.615 0.000 1.136 190 T CB -0.383 68.109 68.868 -0.626 0.000 0.874 190 T HN 0.487 nan 8.240 nan 0.000 0.466 191 D N 0.105 120.362 120.400 -0.238 0.000 2.097 191 D HA -0.116 4.341 4.640 -0.305 0.000 0.195 191 D C 2.334 178.566 176.300 -0.114 0.000 0.989 191 D CA 1.079 55.010 54.000 -0.115 0.000 0.827 191 D CB -0.520 40.234 40.800 -0.077 0.000 0.966 191 D HN 0.359 nan 8.370 nan 0.000 0.456 192 c N -0.702 117.808 118.600 -0.150 0.000 2.398 192 c HA -0.126 4.261 4.570 -0.305 0.000 0.276 192 c C 2.754 176.828 174.090 -0.027 0.000 1.222 192 c CA 1.190 57.526 56.329 0.011 0.000 1.746 192 c CB -1.107 41.469 42.510 0.111 0.000 2.039 192 c HN 0.270 nan 8.230 nan 0.000 0.470 193 V N 1.218 120.964 119.914 -0.280 0.000 2.323 193 V HA -0.204 3.734 4.120 -0.305 0.000 0.244 193 V C 2.601 178.488 176.094 -0.345 0.000 1.041 193 V CA 2.105 64.162 62.300 -0.405 0.000 1.025 193 V CB -0.631 30.750 31.823 -0.737 0.000 0.656 193 V HN 0.495 nan 8.190 nan 0.000 0.451 194 M N -0.341 119.133 119.600 -0.210 0.000 2.159 194 M HA -0.148 4.149 4.480 -0.305 0.000 0.263 194 M C 2.126 178.355 176.300 -0.119 0.000 1.063 194 M CA 1.700 56.948 55.300 -0.087 0.000 1.110 194 M CB -0.997 31.644 32.600 0.069 0.000 1.374 194 M HN 0.322 nan 8.290 nan 0.000 0.411 195 K N -0.394 119.932 120.400 -0.123 0.000 2.167 195 K HA 0.002 4.140 4.320 -0.305 0.000 0.203 195 K C 2.111 178.532 176.600 -0.298 0.000 1.052 195 K CA 1.052 57.261 56.287 -0.130 0.000 0.956 195 K CB -0.320 32.150 32.500 -0.051 0.000 0.735 195 K HN 0.417 nan 8.250 nan 0.000 0.451 196 G N 1.938 110.467 108.800 -0.452 0.000 2.432 196 G HA2 -0.187 3.590 3.960 -0.305 0.000 0.219 196 G HA3 -0.187 3.590 3.960 -0.305 0.000 0.219 196 G C 1.390 175.724 174.900 -0.942 0.000 1.135 196 G CA 0.749 45.184 45.100 -1.108 0.000 0.767 196 G HN 0.429 nan 8.290 nan 0.000 0.550 197 I N -4.094 116.109 120.570 -0.611 0.000 3.904 197 I HA 0.544 4.531 4.170 -0.305 0.000 0.333 197 I C 1.064 177.008 176.117 -0.288 0.000 1.361 197 I CA -0.600 60.426 61.300 -0.456 0.000 1.116 197 I CB 0.492 38.224 38.000 -0.447 0.000 1.028 197 I HN -0.079 nan 8.210 nan 0.000 0.398 198 R N -0.677 119.650 120.500 -0.287 0.000 3.951 198 R HA -0.227 3.930 4.340 -0.305 0.000 0.352 198 R C 0.397 176.785 176.300 0.147 0.000 1.178 198 R CA 0.903 56.926 56.100 -0.128 0.000 0.949 198 R CB -3.136 27.037 30.300 -0.211 0.000 1.452 198 R HN 0.526 nan 8.270 nan 0.000 0.540 199 Y N -0.490 119.799 120.300 -0.019 0.000 2.373 199 Y HA 0.119 4.485 4.550 -0.306 0.000 0.293 199 Y C 1.175 177.051 175.900 -0.039 0.000 1.129 199 Y CA 0.329 58.441 58.100 0.019 0.000 1.226 199 Y CB 0.418 38.950 38.460 0.119 0.000 1.000 199 Y HN 0.011 nan 8.280 nan 0.000 0.549 200 I N 0.685 121.331 120.570 0.127 0.000 2.465 200 I HA 0.156 4.143 4.170 -0.305 0.000 0.291 200 I C 0.585 176.710 176.117 0.014 0.000 1.014 200 I CA -0.799 60.529 61.300 0.048 0.000 1.093 200 I CB 1.453 39.496 38.000 0.071 0.000 1.267 200 I HN -0.069 nan 8.210 nan 0.000 0.431 201 T N 2.024 116.583 114.554 0.008 0.000 2.788 201 T HA 0.189 4.356 4.350 -0.305 0.000 0.287 201 T C 1.149 175.855 174.700 0.010 0.000 1.007 201 T CA -0.453 61.650 62.100 0.005 0.000 1.005 201 T CB 1.440 70.314 68.868 0.011 0.000 1.012 201 T HN 0.490 nan 8.240 nan 0.000 0.530 202 K N 0.724 121.131 120.400 0.013 0.000 2.152 202 K HA -0.136 4.001 4.320 -0.305 0.000 0.206 202 K C 1.111 177.722 176.600 0.018 0.000 1.048 202 K CA 1.911 58.209 56.287 0.017 0.000 0.933 202 K CB -0.842 31.671 32.500 0.023 0.000 0.721 202 K HN 0.897 nan 8.250 nan 0.000 0.447 203 D N -0.140 120.271 120.400 0.018 0.000 2.352 203 D HA 0.037 4.494 4.640 -0.305 0.000 0.236 203 D C -0.335 175.981 176.300 0.025 0.000 1.148 203 D CA -0.250 53.761 54.000 0.018 0.000 0.844 203 D CB -0.260 40.548 40.800 0.013 0.000 0.933 203 D HN 0.000 nan 8.370 nan 0.000 0.507 204 N N 0.847 119.566 118.700 0.032 0.000 2.735 204 N HA -0.151 4.407 4.740 -0.305 0.000 0.248 204 N C -0.917 174.626 175.510 0.056 0.000 1.083 204 N CA 0.734 53.815 53.050 0.051 0.000 0.703 204 N CB -0.720 37.801 38.487 0.057 0.000 1.005 204 N HN 0.464 nan 8.380 nan 0.000 0.550 205 Q N 0.375 120.193 119.800 0.030 0.000 2.309 205 Q HA 0.418 4.575 4.340 -0.305 0.000 0.264 205 Q C 0.291 176.266 176.000 -0.043 0.000 1.008 205 Q CA -0.900 54.909 55.803 0.010 0.000 0.853 205 Q CB 1.998 30.736 28.738 0.000 0.000 1.314 205 Q HN 0.307 nan 8.270 nan 0.000 0.448 206 L N 2.198 123.341 121.223 -0.134 0.000 2.490 206 L HA 0.069 4.226 4.340 -0.305 0.000 0.274 206 L C -0.214 176.555 176.870 -0.169 0.000 1.201 206 L CA 0.699 55.362 54.840 -0.294 0.000 0.869 206 L CB 0.301 41.983 42.059 -0.628 0.000 1.123 206 L HN 0.441 nan 8.230 nan 0.000 0.484 207 D N 3.808 124.129 120.400 -0.131 0.000 2.477 207 D HA 0.153 4.610 4.640 -0.305 0.000 0.239 207 D C 0.898 177.119 176.300 -0.132 0.000 1.102 207 D CA -0.280 53.669 54.000 -0.086 0.000 0.901 207 D CB 1.085 41.875 40.800 -0.017 0.000 1.026 207 D HN 0.404 nan 8.370 nan 0.000 0.515 208 V N 3.463 123.286 119.914 -0.152 0.000 2.490 208 V HA -0.175 3.762 4.120 -0.305 0.000 0.250 208 V C 2.194 178.196 176.094 -0.153 0.000 1.061 208 V CA 1.302 63.494 62.300 -0.181 0.000 1.064 208 V CB -0.216 31.515 31.823 -0.154 0.000 0.670 208 V HN 0.498 nan 8.190 nan 0.000 0.461 209 E N -0.010 120.135 120.200 -0.093 0.000 2.153 209 E HA -0.236 3.931 4.350 -0.305 0.000 0.194 209 E C 2.186 178.764 176.600 -0.036 0.000 0.988 209 E CA 1.257 57.624 56.400 -0.056 0.000 0.811 209 E CB -0.107 29.579 29.700 -0.025 0.000 0.746 209 E HN 0.682 nan 8.360 nan 0.000 0.466 210 E N 0.616 120.799 120.200 -0.027 0.000 2.072 210 E HA -0.107 4.061 4.350 -0.305 0.000 0.191 210 E C 2.080 178.645 176.600 -0.059 0.000 0.985 210 E CA 0.855 57.282 56.400 0.046 0.000 0.801 210 E CB -0.045 29.751 29.700 0.161 0.000 0.750 210 E HN 0.020 nan 8.360 nan 0.000 0.452 211 V N 0.960 120.659 119.914 -0.358 0.000 2.295 211 V HA -0.276 3.661 4.120 -0.305 0.000 0.246 211 V C 2.220 178.222 176.094 -0.154 0.000 1.049 211 V CA 2.225 64.198 62.300 -0.546 0.000 1.024 211 V CB -0.544 30.905 31.823 -0.623 0.000 0.648 211 V HN 0.221 nan 8.190 nan 0.000 0.447 212 K N -0.111 120.193 120.400 -0.161 0.000 2.063 212 K HA -0.222 3.915 4.320 -0.305 0.000 0.208 212 K C 2.422 179.059 176.600 0.063 0.000 1.048 212 K CA 1.695 57.934 56.287 -0.080 0.000 0.928 212 K CB -0.301 32.144 32.500 -0.093 0.000 0.713 212 K HN 0.313 nan 8.250 nan 0.000 0.442 213 R N 1.082 121.617 120.500 0.059 0.000 2.103 213 R HA -0.194 3.963 4.340 -0.305 0.000 0.242 213 R C 1.333 177.718 176.300 0.141 0.000 1.142 213 R CA 2.106 58.261 56.100 0.093 0.000 0.960 213 R CB -0.074 30.280 30.300 0.089 0.000 0.858 213 R HN 0.155 nan 8.270 nan 0.000 0.439 214 D N -0.563 119.957 120.400 0.201 0.000 2.183 214 D HA -0.106 4.351 4.640 -0.305 0.000 0.203 214 D C 1.658 178.092 176.300 0.223 0.000 0.969 214 D CA 0.938 55.077 54.000 0.231 0.000 0.842 214 D CB -0.227 40.789 40.800 0.360 0.000 0.957 214 D HN 0.219 nan 8.370 nan 0.000 0.484 215 F N 1.387 121.361 119.950 0.041 0.000 2.134 215 F HA -0.142 4.202 4.527 -0.306 0.000 0.299 215 F C 2.334 178.132 175.800 -0.004 0.000 1.097 215 F CA 1.047 59.057 58.000 0.016 0.000 1.264 215 F CB 0.124 39.133 39.000 0.015 0.000 1.001 215 F HN -0.127 nan 8.300 nan 0.000 0.479 216 K N 0.180 120.696 120.400 0.193 0.000 2.097 216 K HA -0.137 4.001 4.320 -0.305 0.000 0.205 216 K C 1.892 178.532 176.600 0.066 0.000 1.050 216 K CA 1.093 57.446 56.287 0.111 0.000 0.938 216 K CB -0.369 32.189 32.500 0.098 0.000 0.718 216 K HN 0.295 nan 8.250 nan 0.000 0.442 217 L N 0.975 122.243 121.223 0.074 0.000 2.265 217 L HA -0.112 4.046 4.340 -0.305 0.000 0.215 217 L C 1.668 178.476 176.870 -0.104 0.000 1.117 217 L CA 0.677 55.568 54.840 0.086 0.000 0.782 217 L CB -0.128 42.027 42.059 0.159 0.000 0.914 217 L HN 0.081 nan 8.230 nan 0.000 0.441 218 V N -3.938 115.816 119.914 -0.267 0.000 3.177 218 V HA 0.296 4.233 4.120 -0.305 0.000 0.342 218 V C 0.255 176.228 176.094 -0.200 0.000 1.379 218 V CA -0.548 61.371 62.300 -0.634 0.000 1.191 218 V CB -0.508 30.841 31.823 -0.789 0.000 1.167 218 V HN 0.536 nan 8.190 nan 0.000 0.471 219 N N 0.798 119.465 118.700 -0.055 0.000 2.758 219 N HA -0.140 4.417 4.740 -0.305 0.000 0.248 219 N C -0.298 175.228 175.510 0.027 0.000 1.076 219 N CA 0.992 54.058 53.050 0.026 0.000 0.696 219 N CB -0.762 37.768 38.487 0.071 0.000 0.979 219 N HN 0.635 nan 8.380 nan 0.000 0.550 220 K N 0.680 121.103 120.400 0.037 0.000 2.203 220 K HA 0.366 4.503 4.320 -0.305 0.000 0.251 220 K C 0.047 176.730 176.600 0.138 0.000 0.944 220 K CA -0.675 55.663 56.287 0.085 0.000 0.829 220 K CB 1.778 34.327 32.500 0.082 0.000 1.125 220 K HN 0.085 nan 8.250 nan 0.000 0.430 221 D N 0.036 120.509 120.400 0.122 0.000 2.362 221 D HA 0.052 4.509 4.640 -0.305 0.000 0.242 221 D C 0.501 176.877 176.300 0.126 0.000 1.132 221 D CA 0.122 54.181 54.000 0.099 0.000 0.907 221 D CB 0.858 41.697 40.800 0.065 0.000 1.195 221 D HN 0.554 nan 8.370 nan 0.000 0.429 222 T N -0.788 113.795 114.554 0.049 0.000 3.084 222 T HA 0.120 4.287 4.350 -0.305 0.000 0.270 222 T C 1.400 176.055 174.700 -0.075 0.000 1.008 222 T CA -0.413 61.662 62.100 -0.041 0.000 0.900 222 T CB 0.029 68.846 68.868 -0.085 0.000 1.084 222 T HN 0.396 nan 8.240 nan 0.000 0.538 223 K N 1.818 122.200 120.400 -0.029 0.000 2.002 223 K HA 0.052 4.189 4.320 -0.305 0.000 0.209 223 K C 2.516 179.087 176.600 -0.048 0.000 1.048 223 K CA 1.411 57.676 56.287 -0.035 0.000 0.930 223 K CB -0.639 31.852 32.500 -0.014 0.000 0.714 223 K HN 0.330 nan 8.250 nan 0.000 0.438 224 A N 1.332 124.135 122.820 -0.028 0.000 1.902 224 A HA -0.153 3.984 4.320 -0.305 0.000 0.217 224 A C 2.095 179.633 177.584 -0.076 0.000 1.181 224 A CA 1.512 53.531 52.037 -0.029 0.000 0.623 224 A CB -0.721 18.286 19.000 0.011 0.000 0.818 224 A HN 0.435 nan 8.150 nan 0.000 0.443 225 L N 0.232 121.369 121.223 -0.144 0.000 2.012 225 L HA -0.207 3.950 4.340 -0.305 0.000 0.210 225 L C 2.198 178.928 176.870 -0.235 0.000 1.073 225 L CA 2.625 57.283 54.840 -0.303 0.000 0.748 225 L CB -0.707 40.919 42.059 -0.723 0.000 0.891 225 L HN 0.538 nan 8.230 nan 0.000 0.431 226 E N -0.529 119.558 120.200 -0.188 0.000 2.085 226 E HA -0.258 3.909 4.350 -0.305 0.000 0.194 226 E C 2.029 178.573 176.600 -0.094 0.000 0.994 226 E CA 1.605 57.923 56.400 -0.137 0.000 0.801 226 E CB -0.173 29.464 29.700 -0.105 0.000 0.743 226 E HN 0.657 nan 8.360 nan 0.000 0.453 227 E N 0.390 120.544 120.200 -0.078 0.000 2.058 227 E HA -0.177 3.990 4.350 -0.305 0.000 0.194 227 E C 2.247 178.813 176.600 -0.056 0.000 0.997 227 E CA 1.235 57.602 56.400 -0.054 0.000 0.801 227 E CB -0.035 29.639 29.700 -0.043 0.000 0.746 227 E HN 0.055 nan 8.360 nan 0.000 0.450 228 V N 1.495 121.365 119.914 -0.074 0.000 2.295 228 V HA -0.263 3.674 4.120 -0.305 0.000 0.246 228 V C 2.313 178.368 176.094 -0.065 0.000 1.049 228 V CA 1.565 63.818 62.300 -0.078 0.000 1.024 228 V CB -0.426 31.337 31.823 -0.100 0.000 0.648 228 V HN 0.273 nan 8.190 nan 0.000 0.447 229 L N 0.097 121.275 121.223 -0.075 0.000 2.141 229 L HA -0.150 4.007 4.340 -0.305 0.000 0.209 229 L C 2.448 179.340 176.870 0.037 0.000 1.094 229 L CA 1.225 56.053 54.840 -0.019 0.000 0.763 229 L CB -0.731 41.271 42.059 -0.094 0.000 0.908 229 L HN 0.396 nan 8.230 nan 0.000 0.437 230 N N 0.129 118.826 118.700 -0.005 0.000 2.084 230 N HA -0.222 4.335 4.740 -0.305 0.000 0.190 230 N C 1.536 177.061 175.510 0.025 0.000 1.030 230 N CA 1.633 54.689 53.050 0.010 0.000 0.849 230 N CB -0.406 38.074 38.487 -0.013 0.000 1.012 230 N HN 0.312 nan 8.380 nan 0.000 0.423 231 D N 0.355 120.759 120.400 0.005 0.000 2.104 231 D HA -0.081 4.376 4.640 -0.305 0.000 0.194 231 D C 1.794 178.107 176.300 0.021 0.000 0.994 231 D CA 0.977 54.978 54.000 0.002 0.000 0.830 231 D CB -0.219 40.568 40.800 -0.022 0.000 0.959 231 D HN 0.200 nan 8.370 nan 0.000 0.452 232 c N 0.258 118.875 118.600 0.028 0.000 2.413 232 c HA -0.081 4.306 4.570 -0.305 0.000 0.276 232 c C 2.516 176.699 174.090 0.156 0.000 1.248 232 c CA 0.857 57.209 56.329 0.039 0.000 1.742 232 c CB -0.939 41.567 42.510 -0.006 0.000 2.017 232 c HN 0.411 nan 8.230 nan 0.000 0.481 233 K N 1.500 122.037 120.400 0.229 0.000 2.148 233 K HA -0.141 3.996 4.320 -0.305 0.000 0.204 233 K C 2.113 178.766 176.600 0.089 0.000 1.050 233 K CA 1.659 58.094 56.287 0.247 0.000 0.942 233 K CB -0.174 32.461 32.500 0.225 0.000 0.724 233 K HN 0.607 nan 8.250 nan 0.000 0.446 234 S N 0.121 115.854 115.700 0.054 0.000 2.500 234 S HA -0.074 4.213 4.470 -0.305 0.000 0.239 234 S C 1.079 175.671 174.600 -0.014 0.000 0.989 234 S CA 0.822 59.031 58.200 0.015 0.000 0.951 234 S CB -0.044 63.162 63.200 0.011 0.000 0.759 234 S HN 0.289 nan 8.310 nan 0.000 0.523 235 K N 0.648 121.033 120.400 -0.027 0.000 2.506 235 K HA 0.273 4.411 4.320 -0.305 0.000 0.204 235 K C -0.241 176.142 176.600 -0.361 0.000 1.045 235 K CA -0.234 56.002 56.287 -0.085 0.000 1.074 235 K CB 0.561 33.074 32.500 0.022 0.000 0.842 235 K HN 0.430 nan 8.250 nan 0.000 0.514 236 E N 3.543 123.506 120.200 -0.395 0.000 2.558 236 E HA -0.014 4.153 4.350 -0.305 0.000 0.255 236 E C -2.118 174.240 176.600 -0.403 0.000 0.968 236 E CA -1.369 54.670 56.400 -0.601 0.000 0.939 236 E CB 0.508 30.100 29.700 -0.180 0.000 0.921 236 E HN -0.007 nan 8.360 nan 0.000 0.477 237 P HA -0.020 nan 4.420 nan 0.000 0.275 237 P C 0.239 177.490 177.300 -0.082 0.000 1.228 237 P CA -0.167 62.831 63.100 -0.170 0.000 0.786 237 P CB 1.506 33.157 31.700 -0.082 0.000 0.927 238 S N 1.268 116.941 115.700 -0.046 0.000 2.383 238 S HA -0.128 4.160 4.470 -0.305 0.000 0.227 238 S C 1.049 175.646 174.600 -0.005 0.000 1.026 238 S CA 0.313 58.500 58.200 -0.022 0.000 0.981 238 S CB -0.941 62.249 63.200 -0.017 0.000 0.818 238 S HN 0.522 nan 8.310 nan 0.000 0.472 239 N N 2.340 121.039 118.700 -0.002 0.000 2.417 239 N HA 0.197 4.754 4.740 -0.305 0.000 0.272 239 N C 1.053 176.576 175.510 0.023 0.000 1.304 239 N CA 0.628 53.683 53.050 0.007 0.000 0.906 239 N CB 0.820 39.310 38.487 0.005 0.000 1.135 239 N HN 0.400 nan 8.380 nan 0.000 0.483 240 A N 5.267 128.101 122.820 0.023 0.000 1.978 240 A HA -0.161 3.976 4.320 -0.305 0.000 0.220 240 A C 1.986 179.599 177.584 0.048 0.000 1.170 240 A CA 1.257 53.316 52.037 0.038 0.000 0.636 240 A CB -0.253 18.765 19.000 0.029 0.000 0.810 240 A HN 0.775 nan 8.150 nan 0.000 0.448 241 K N -0.377 120.041 120.400 0.029 0.000 2.281 241 K HA -0.135 4.002 4.320 -0.305 0.000 0.203 241 K C 1.050 177.675 176.600 0.042 0.000 1.046 241 K CA 1.429 57.728 56.287 0.019 0.000 0.938 241 K CB -0.059 32.436 32.500 -0.009 0.000 0.737 241 K HN 0.665 nan 8.250 nan 0.000 0.458 242 E N -0.330 119.919 120.200 0.081 0.000 2.498 242 E HA -0.016 4.151 4.350 -0.305 0.000 0.203 242 E C 1.298 178.070 176.600 0.286 0.000 1.013 242 E CA -0.047 56.459 56.400 0.177 0.000 0.927 242 E CB 0.504 30.297 29.700 0.156 0.000 1.012 242 E HN 0.126 nan 8.360 nan 0.000 0.482 243 K N 1.470 121.994 120.400 0.207 0.000 2.032 243 K HA -0.110 4.027 4.320 -0.305 0.000 0.209 243 K C 2.200 179.023 176.600 0.371 0.000 1.048 243 K CA 1.609 58.050 56.287 0.258 0.000 0.927 243 K CB 0.066 32.702 32.500 0.226 0.000 0.712 243 K HN -0.112 nan 8.250 nan 0.000 0.441 244 S N -0.097 115.778 115.700 0.291 0.000 2.356 244 S HA -0.182 4.105 4.470 -0.305 0.000 0.223 244 S C 1.392 176.175 174.600 0.304 0.000 1.032 244 S CA 1.409 59.773 58.200 0.273 0.000 1.005 244 S CB -0.511 62.771 63.200 0.137 0.000 0.867 244 S HN 0.560 nan 8.310 nan 0.000 0.449 245 W N 2.144 123.500 121.300 0.094 0.000 2.338 245 W HA -0.236 4.240 4.660 -0.307 0.000 0.304 245 W C 2.256 178.877 176.519 0.169 0.000 1.212 245 W CA 1.952 59.364 57.345 0.111 0.000 1.264 245 W CB -0.799 28.702 29.460 0.067 0.000 1.142 245 W HN 0.509 nan 8.180 nan 0.000 0.512 246 H N -1.437 117.687 119.070 0.089 0.000 2.319 246 H HA -0.282 4.090 4.556 -0.306 0.000 0.299 246 H C 1.947 177.049 175.328 -0.376 0.000 1.092 246 H CA 2.868 58.756 56.048 -0.268 0.000 1.302 246 H CB -1.027 28.604 29.762 -0.219 0.000 1.373 246 H HN 0.265 nan 8.280 nan 0.000 0.497 247 Y N -1.197 119.017 120.300 -0.143 0.000 2.242 247 Y HA -0.179 4.189 4.550 -0.304 0.000 0.291 247 Y C 2.468 178.193 175.900 -0.291 0.000 1.137 247 Y CA 1.422 59.385 58.100 -0.228 0.000 1.181 247 Y CB -0.861 37.584 38.460 -0.026 0.000 0.989 247 Y HN 0.316 nan 8.280 nan 0.000 0.527 248 Y N 1.388 121.596 120.300 -0.152 0.000 2.097 248 Y HA -0.332 4.036 4.550 -0.304 0.000 0.282 248 Y C 2.588 178.258 175.900 -0.384 0.000 1.152 248 Y CA 2.269 60.223 58.100 -0.243 0.000 1.136 248 Y CB -0.468 37.942 38.460 -0.083 0.000 0.975 248 Y HN 0.051 nan 8.280 nan 0.000 0.498 249 K N -0.482 119.621 120.400 -0.496 0.000 2.032 249 K HA -0.256 3.881 4.320 -0.305 0.000 0.209 249 K C 2.430 178.689 176.600 -0.568 0.000 1.048 249 K CA 1.817 57.741 56.287 -0.605 0.000 0.927 249 K CB -0.948 31.017 32.500 -0.892 0.000 0.712 249 K HN 0.522 nan 8.250 nan 0.000 0.441 250 c N 0.926 119.158 118.600 -0.614 0.000 2.429 250 c HA -0.055 4.332 4.570 -0.305 0.000 0.277 250 c C 2.561 176.383 174.090 -0.447 0.000 1.262 250 c CA 0.717 56.737 56.329 -0.515 0.000 1.733 250 c CB -1.008 41.134 42.510 -0.613 0.000 2.010 250 c HN 0.560 nan 8.230 nan 0.000 0.483 251 L N 0.202 121.089 121.223 -0.561 0.000 2.017 251 L HA -0.118 4.039 4.340 -0.305 0.000 0.208 251 L C 2.588 179.067 176.870 -0.651 0.000 1.073 251 L CA 1.424 55.849 54.840 -0.693 0.000 0.745 251 L CB -0.630 40.707 42.059 -1.203 0.000 0.894 251 L HN 0.204 nan 8.230 nan 0.000 0.432 252 V N -0.369 119.113 119.914 -0.721 0.000 2.594 252 V HA -0.254 3.683 4.120 -0.305 0.000 0.253 252 V C 1.876 177.813 176.094 -0.261 0.000 1.069 252 V CA 1.675 63.714 62.300 -0.435 0.000 1.082 252 V CB -0.495 31.047 31.823 -0.468 0.000 0.680 252 V HN 0.472 nan 8.190 nan 0.000 0.469 253 E N -0.004 120.032 120.200 -0.274 0.000 2.474 253 E HA 0.086 4.253 4.350 -0.305 0.000 0.195 253 E C 1.010 177.520 176.600 -0.150 0.000 1.039 253 E CA 0.194 56.485 56.400 -0.181 0.000 0.881 253 E CB 0.329 29.922 29.700 -0.179 0.000 0.970 253 E HN 0.704 nan 8.360 nan 0.000 0.486 254 S N -0.181 115.418 115.700 -0.168 0.000 2.707 254 S HA 0.127 4.414 4.470 -0.305 0.000 0.276 254 S C 1.339 175.895 174.600 -0.075 0.000 1.179 254 S CA -0.240 57.884 58.200 -0.126 0.000 0.992 254 S CB 1.560 64.670 63.200 -0.151 0.000 1.030 254 S HN 0.069 nan 8.310 nan 0.000 0.554 255 S N -0.352 115.317 115.700 -0.052 0.000 2.547 255 S HA -0.076 4.211 4.470 -0.305 0.000 0.235 255 S C 1.277 175.880 174.600 0.005 0.000 0.980 255 S CA 0.514 58.699 58.200 -0.024 0.000 0.941 255 S CB -1.097 62.091 63.200 -0.020 0.000 0.763 255 S HN 1.425 nan 8.310 nan 0.000 0.532 256 V N -0.519 119.407 119.914 0.019 0.000 3.342 256 V HA 0.339 4.276 4.120 -0.305 0.000 0.322 256 V C 1.776 177.945 176.094 0.126 0.000 1.370 256 V CA -0.035 62.331 62.300 0.110 0.000 1.170 256 V CB -0.744 31.201 31.823 0.203 0.000 1.101 256 V HN 0.549 nan 8.190 nan 0.000 0.442 257 K N 0.173 120.592 120.400 0.032 0.000 2.063 257 K HA -0.196 3.942 4.320 -0.305 0.000 0.208 257 K C 1.363 177.967 176.600 0.008 0.000 1.048 257 K CA 2.161 58.455 56.287 0.011 0.000 0.928 257 K CB -0.450 32.013 32.500 -0.063 0.000 0.713 257 K HN 0.429 nan 8.250 nan 0.000 0.442 258 D N 1.453 121.843 120.400 -0.018 0.000 2.097 258 D HA -0.125 4.332 4.640 -0.305 0.000 0.197 258 D C 1.603 177.848 176.300 -0.092 0.000 0.984 258 D CA 1.210 55.175 54.000 -0.058 0.000 0.826 258 D CB -0.322 40.455 40.800 -0.038 0.000 0.973 258 D HN 0.265 nan 8.370 nan 0.000 0.460 259 D N 0.104 120.457 120.400 -0.079 0.000 2.144 259 D HA -0.137 4.320 4.640 -0.305 0.000 0.199 259 D C 1.806 177.836 176.300 -0.451 0.000 0.984 259 D CA 0.352 54.196 54.000 -0.260 0.000 0.834 259 D CB -0.454 40.231 40.800 -0.191 0.000 0.955 259 D HN 0.176 nan 8.370 nan 0.000 0.465 260 F N 1.948 121.752 119.950 -0.242 0.000 2.075 260 F HA -0.157 4.186 4.527 -0.306 0.000 0.297 260 F C 1.998 177.738 175.800 -0.100 0.000 1.113 260 F CA 1.469 59.417 58.000 -0.087 0.000 1.218 260 F CB -0.078 38.951 39.000 0.048 0.000 0.984 260 F HN -0.198 nan 8.300 nan 0.000 0.472 261 K N 0.110 120.286 120.400 -0.373 0.000 2.063 261 K HA -0.257 3.880 4.320 -0.305 0.000 0.208 261 K C 2.152 178.627 176.600 -0.210 0.000 1.048 261 K CA 1.874 57.849 56.287 -0.520 0.000 0.928 261 K CB -0.421 31.694 32.500 -0.643 0.000 0.713 261 K HN 0.455 nan 8.250 nan 0.000 0.442 262 E N 0.640 120.721 120.200 -0.198 0.000 2.051 262 E HA -0.212 3.955 4.350 -0.305 0.000 0.192 262 E C 1.951 178.467 176.600 -0.141 0.000 0.991 262 E CA 1.182 57.508 56.400 -0.125 0.000 0.799 262 E CB -0.043 29.573 29.700 -0.140 0.000 0.748 262 E HN 0.341 nan 8.360 nan 0.000 0.449 263 A N 0.225 122.886 122.820 -0.265 0.000 1.898 263 A HA -0.145 3.992 4.320 -0.305 0.000 0.216 263 A C 1.978 179.587 177.584 0.042 0.000 1.181 263 A CA 1.089 53.026 52.037 -0.166 0.000 0.620 263 A CB -0.780 18.058 19.000 -0.270 0.000 0.819 263 A HN 0.452 nan 8.150 nan 0.000 0.442 264 F N 1.072 120.887 119.950 -0.225 0.000 2.146 264 F HA -0.113 4.231 4.527 -0.305 0.000 0.298 264 F C 1.800 177.568 175.800 -0.053 0.000 1.096 264 F CA 1.718 59.655 58.000 -0.105 0.000 1.275 264 F CB -0.187 38.606 39.000 -0.344 0.000 1.008 264 F HN 0.230 nan 8.300 nan 0.000 0.480 265 D N -1.049 119.417 120.400 0.109 0.000 2.104 265 D HA -0.247 4.210 4.640 -0.305 0.000 0.194 265 D C 2.038 178.322 176.300 -0.027 0.000 0.994 265 D CA 1.413 55.423 54.000 0.016 0.000 0.830 265 D CB -0.716 40.153 40.800 0.113 0.000 0.959 265 D HN 0.309 nan 8.370 nan 0.000 0.452 266 Y N 1.454 121.678 120.300 -0.127 0.000 2.200 266 Y HA -0.131 4.237 4.550 -0.302 0.000 0.290 266 Y C 2.324 178.085 175.900 -0.232 0.000 1.137 266 Y CA 1.170 59.180 58.100 -0.149 0.000 1.163 266 Y CB -0.251 38.091 38.460 -0.197 0.000 0.988 266 Y HN -0.220 nan 8.280 nan 0.000 0.518 267 R N 1.222 121.591 120.500 -0.219 0.000 2.091 267 R HA -0.197 3.960 4.340 -0.305 0.000 0.238 267 R C 2.269 178.341 176.300 -0.380 0.000 1.136 267 R CA 2.140 58.064 56.100 -0.294 0.000 0.959 267 R CB -0.864 29.362 30.300 -0.123 0.000 0.856 267 R HN 0.572 nan 8.270 nan 0.000 0.437 268 E N -0.575 119.271 120.200 -0.591 0.000 2.058 268 E HA -0.169 3.998 4.350 -0.305 0.000 0.194 268 E C 1.774 178.141 176.600 -0.388 0.000 0.997 268 E CA 1.828 57.734 56.400 -0.823 0.000 0.801 268 E CB -0.014 28.867 29.700 -1.365 0.000 0.746 268 E HN 0.208 nan 8.360 nan 0.000 0.450 269 V N 1.194 120.923 119.914 -0.308 0.000 2.287 269 V HA -0.278 3.659 4.120 -0.305 0.000 0.248 269 V C 2.449 178.369 176.094 -0.290 0.000 1.053 269 V CA 2.288 64.471 62.300 -0.195 0.000 1.027 269 V CB -0.537 31.242 31.823 -0.074 0.000 0.646 269 V HN 0.284 nan 8.190 nan 0.000 0.447 270 R N 0.571 120.723 120.500 -0.580 0.000 2.189 270 R HA -0.080 4.077 4.340 -0.305 0.000 0.218 270 R C 2.439 178.646 176.300 -0.155 0.000 1.074 270 R CA 1.318 57.019 56.100 -0.665 0.000 0.991 270 R CB -0.422 29.305 30.300 -0.956 0.000 0.883 270 R HN 0.692 nan 8.270 nan 0.000 0.457 271 S N 0.459 116.122 115.700 -0.063 0.000 2.481 271 S HA -0.131 4.156 4.470 -0.305 0.000 0.231 271 S C 1.917 176.720 174.600 0.337 0.000 0.996 271 S CA 0.588 58.913 58.200 0.208 0.000 0.942 271 S CB 0.105 63.454 63.200 0.247 0.000 0.768 271 S HN 0.224 nan 8.310 nan 0.000 0.520 272 Q N 0.824 120.728 119.800 0.174 0.000 2.311 272 Q HA 0.193 4.350 4.340 -0.305 0.000 0.203 272 Q C -0.200 175.898 176.000 0.164 0.000 0.954 272 Q CA 0.748 56.642 55.803 0.151 0.000 0.885 272 Q CB 0.134 28.930 28.738 0.097 0.000 0.963 272 Q HN 0.704 nan 8.270 nan 0.000 0.471 273 I N 0.763 121.483 120.570 0.251 0.000 2.531 273 I HA 0.070 4.057 4.170 -0.305 0.000 0.283 273 I C -0.402 175.953 176.117 0.397 0.000 1.083 273 I CA -0.644 60.810 61.300 0.257 0.000 1.071 273 I CB 1.483 39.626 38.000 0.238 0.000 1.210 273 I HN -0.117 nan 8.210 nan 0.000 0.450 274 Y N 3.693 124.077 120.300 0.141 0.000 2.256 274 Y HA -0.122 4.241 4.550 -0.311 0.000 0.288 274 Y C 2.214 178.193 175.900 0.132 0.000 1.155 274 Y CA 1.072 59.256 58.100 0.140 0.000 1.203 274 Y CB -0.324 38.229 38.460 0.154 0.000 0.980 274 Y HN 0.664 nan 8.280 nan 0.000 0.530 275 A N -0.952 122.044 122.820 0.295 0.000 2.359 275 A HA 0.050 4.187 4.320 -0.305 0.000 0.240 275 A C 1.742 179.433 177.584 0.178 0.000 1.306 275 A CA -0.409 51.743 52.037 0.193 0.000 0.898 275 A CB -1.614 17.471 19.000 0.141 0.000 0.956 275 A HN 0.406 nan 8.150 nan 0.000 0.497 276 F N 1.052 121.044 119.950 0.069 0.000 2.087 276 F HA -0.266 4.078 4.527 -0.306 0.000 0.299 276 F C 1.609 177.429 175.800 0.034 0.000 1.100 276 F CA 2.335 60.361 58.000 0.043 0.000 1.226 276 F CB 0.145 39.153 39.000 0.014 0.000 0.983 276 F HN 0.329 nan 8.300 nan 0.000 0.479 277 N N 0.035 118.870 118.700 0.224 0.000 2.236 277 N HA 0.123 4.680 4.740 -0.305 0.000 0.196 277 N C 1.712 177.246 175.510 0.040 0.000 1.114 277 N CA 0.194 53.321 53.050 0.128 0.000 0.859 277 N CB 0.207 38.818 38.487 0.207 0.000 0.982 277 N HN 0.356 nan 8.380 nan 0.000 0.493 278 L N 0.916 122.154 121.223 0.025 0.000 2.023 278 L HA -0.018 4.139 4.340 -0.305 0.000 0.205 278 L C -0.489 176.351 176.870 -0.050 0.000 1.073 278 L CA 1.391 56.228 54.840 -0.005 0.000 0.745 278 L CB -1.705 40.361 42.059 0.012 0.000 0.900 278 L HN -0.008 nan 8.230 nan 0.000 0.435 279 P HA -0.133 nan 4.420 nan 0.000 0.215 279 P C 0.272 177.528 177.300 -0.074 0.000 1.153 279 P CA 1.481 64.536 63.100 -0.075 0.000 0.853 279 P CB 0.185 31.840 31.700 -0.074 0.000 0.788 280 K N -0.986 119.375 120.400 -0.066 0.000 2.561 280 K HA 0.210 4.348 4.320 -0.305 0.000 0.254 280 K C -1.286 175.299 176.600 -0.024 0.000 0.942 280 K CA -0.733 55.526 56.287 -0.047 0.000 0.818 280 K CB 1.195 33.666 32.500 -0.048 0.000 1.306 280 K HN -0.317 nan 8.250 nan 0.000 0.435 281 N N 2.886 121.591 118.700 0.008 0.000 2.406 281 N HA -0.011 4.547 4.740 -0.305 0.000 0.265 281 N C -0.749 174.807 175.510 0.078 0.000 1.203 281 N CA 0.142 53.226 53.050 0.058 0.000 0.945 281 N CB 0.549 39.076 38.487 0.067 0.000 1.165 281 N HN 0.306 nan 8.380 nan 0.000 0.485 282 Q N 1.956 121.824 119.800 0.113 0.000 2.313 282 Q HA 0.257 4.414 4.340 -0.305 0.000 0.266 282 Q C -0.097 176.032 176.000 0.215 0.000 0.989 282 Q CA -0.468 55.414 55.803 0.132 0.000 0.890 282 Q CB 0.962 29.771 28.738 0.120 0.000 1.200 282 Q HN 0.610 nan 8.270 nan 0.000 0.396 283 A N 2.946 125.852 122.820 0.143 0.000 2.462 283 A HA 0.094 4.231 4.320 -0.305 0.000 0.243 283 A C -0.965 176.723 177.584 0.173 0.000 1.076 283 A CA -0.182 51.941 52.037 0.143 0.000 0.773 283 A CB 0.096 19.138 19.000 0.069 0.000 1.010 283 A HN 0.701 nan 8.150 nan 0.000 0.493 284 Y N 2.702 123.009 120.300 0.011 0.000 2.313 284 Y HA 0.465 4.833 4.550 -0.304 0.000 0.332 284 Y C 0.370 176.185 175.900 -0.140 0.000 1.071 284 Y CA 0.055 58.054 58.100 -0.169 0.000 1.169 284 Y CB 1.024 39.266 38.460 -0.363 0.000 1.192 284 Y HN 0.718 nan 8.280 nan 0.000 0.487 285 S N 5.512 120.728 115.700 -0.807 0.000 2.526 285 S HA 0.399 4.686 4.470 -0.305 0.000 0.293 285 S C -1.006 172.889 174.600 -1.176 0.000 1.092 285 S CA -1.327 56.379 58.200 -0.823 0.000 0.980 285 S CB 1.545 64.533 63.200 -0.353 0.000 1.048 285 S HN 0.754 nan 8.310 nan 0.000 0.483 286 K N 2.863 122.756 120.400 -0.844 0.000 2.466 286 K HA 0.133 4.270 4.320 -0.305 0.000 0.278 286 K C -1.894 174.542 176.600 -0.273 0.000 1.048 286 K CA -0.947 55.078 56.287 -0.437 0.000 1.088 286 K CB 0.001 32.422 32.500 -0.130 0.000 0.884 286 K HN 0.495 nan 8.250 nan 0.000 0.478 287 P HA 0.062 nan 4.420 nan 0.000 0.274 287 P C -1.090 176.180 177.300 -0.050 0.000 1.237 287 P CA -0.514 62.532 63.100 -0.091 0.000 0.793 287 P CB 0.795 32.482 31.700 -0.023 0.000 0.977 288 A N 1.799 124.598 122.820 -0.036 0.000 2.511 288 A HA 0.294 4.431 4.320 -0.305 0.000 0.242 288 A C 0.573 178.157 177.584 -0.001 0.000 1.069 288 A CA -0.269 51.757 52.037 -0.019 0.000 0.763 288 A CB -0.347 18.645 19.000 -0.014 0.000 1.001 288 A HN 0.358 nan 8.150 nan 0.000 0.498 295 E N 3.842 124.054 120.200 0.020 0.000 2.317 295 E HA 0.635 4.802 4.350 -0.305 0.000 0.270 295 E C -1.405 175.206 176.600 0.018 0.000 0.885 295 E CA -0.962 55.449 56.400 0.018 0.000 0.760 295 E CB 2.661 32.371 29.700 0.018 0.000 1.227 295 E HN 0.473 nan 8.360 nan 0.000 0.434 296 I N 2.354 122.934 120.570 0.017 0.000 2.389 296 I HA 0.166 4.153 4.170 -0.305 0.000 0.288 296 I C -0.308 175.821 176.117 0.020 0.000 0.999 296 I CA -0.509 60.802 61.300 0.019 0.000 1.129 296 I CB 1.157 39.165 38.000 0.014 0.000 1.288 296 I HN 0.635 nan 8.210 nan 0.000 0.444 297 D N 4.972 125.386 120.400 0.023 0.000 2.751 297 D HA -0.207 4.250 4.640 -0.305 0.000 0.233 297 D C 1.237 177.548 176.300 0.018 0.000 1.149 297 D CA 1.422 55.435 54.000 0.022 0.000 0.682 297 D CB -1.090 39.724 40.800 0.022 0.000 1.068 297 D HN 1.168 nan 8.370 nan 0.000 0.429 298 G N -0.586 108.225 108.800 0.018 0.000 2.179 298 G HA2 -0.369 3.408 3.960 -0.305 0.000 0.260 298 G HA3 -0.369 3.408 3.960 -0.305 0.000 0.260 298 G C 0.200 175.108 174.900 0.015 0.000 0.977 298 G CA 0.672 45.781 45.100 0.016 0.000 0.641 298 G HN 0.479 nan 8.290 nan 0.000 0.533 299 K N 0.777 121.185 120.400 0.015 0.000 2.240 299 K HA 0.404 4.541 4.320 -0.305 0.000 0.271 299 K C 0.500 177.108 176.600 0.013 0.000 1.018 299 K CA -0.535 55.760 56.287 0.013 0.000 0.874 299 K CB 1.396 33.904 32.500 0.013 0.000 1.098 299 K HN 0.365 nan 8.250 nan 0.000 0.458 300 Q N 1.983 121.790 119.800 0.012 0.000 2.304 300 Q HA -0.055 4.102 4.340 -0.305 0.000 0.301 300 Q C -0.684 175.323 176.000 0.011 0.000 1.063 300 Q CA 0.039 55.849 55.803 0.012 0.000 0.947 300 Q CB 0.479 29.224 28.738 0.012 0.000 1.201 300 Q HN 0.625 nan 8.270 nan 0.000 0.389 301 c N 6.400 125.007 118.600 0.012 0.000 2.536 301 c HA 0.384 4.771 4.570 -0.305 0.000 0.396 301 c C -1.331 172.765 174.090 0.010 0.000 1.279 301 c CA -1.306 55.029 56.329 0.010 0.000 2.148 301 c CB -0.399 42.117 42.510 0.010 0.000 2.584 301 c HN 0.823 nan 8.230 nan 0.000 0.579 302 P HA 0.000 nan 4.420 nan 0.000 0.216 302 P CA 0.000 63.105 63.100 0.009 0.000 0.800 302 P CB 0.000 31.704 31.700 0.007 0.000 0.726