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 1l3l_1_B DATA FIRST_RESID 2 DATA SEQUENCE QHWLDKLTDL AAIEGDECIL KTGLADIADH FGFTGYAYLH IQHRHITAVT DATA SEQUENCE NYHRQWQSTY FDKKFEALDP VVKRARSRKH IFTWSGEHER PTLSKDERAF DATA SEQUENCE YDHASDFGIR SGITIPIKTA NGFXSXFTXA SDKPVIDLDR EIDAVAAAAT DATA SEQUENCE IGQIHARISF LRTTPTAEDA AWLDPKEATY LRWIAVGKTX EEIADVEGVK DATA SEQUENCE YNSVRVKLRE AXKRFDVRSK AHLTALAIRR KLI 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.037 176.000 0.061 0.000 1.003 2 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 2 Q CB 0.000 28.645 28.738 -0.154 0.000 1.108 3 H N 3.631 122.916 119.070 0.358 0.000 3.650 3 H HA -0.152 4.402 4.556 -0.003 0.000 0.336 3 H C 0.243 175.416 175.328 -0.258 0.000 0.954 3 H CA 1.149 57.178 56.048 -0.031 0.000 1.020 3 H CB -0.824 28.884 29.762 -0.090 0.000 1.472 3 H HN 0.906 nan 8.280 nan 0.000 0.357 4 W N 2.761 123.647 121.300 -0.691 0.000 2.421 4 W HA -0.052 4.606 4.660 -0.003 0.000 0.270 4 W C 1.403 177.707 176.519 -0.359 0.000 1.233 4 W CA 0.429 57.217 57.345 -0.928 0.000 1.226 4 W CB -0.855 27.934 29.460 -1.118 0.000 1.121 4 W HN 0.460 nan 8.180 nan 0.000 0.579 5 L N 1.100 121.962 121.223 -0.600 0.000 2.083 5 L HA -0.210 4.129 4.340 -0.002 0.000 0.209 5 L C 2.403 179.145 176.870 -0.214 0.000 1.083 5 L CA 1.639 56.197 54.840 -0.470 0.000 0.752 5 L CB -0.748 40.953 42.059 -0.597 0.000 0.899 5 L HN -0.142 nan 8.230 nan 0.000 0.433 6 D N -0.237 120.083 120.400 -0.133 0.000 2.144 6 D HA -0.136 4.502 4.640 -0.002 0.000 0.200 6 D C 2.181 178.480 176.300 -0.001 0.000 0.978 6 D CA 0.863 54.838 54.000 -0.042 0.000 0.833 6 D CB 0.016 40.835 40.800 0.032 0.000 0.961 6 D HN 0.172 nan 8.370 nan 0.000 0.470 7 K N 0.688 121.109 120.400 0.035 0.000 2.057 7 K HA -0.012 4.306 4.320 -0.002 0.000 0.206 7 K C 2.407 179.018 176.600 0.020 0.000 1.050 7 K CA 0.222 56.558 56.287 0.083 0.000 0.935 7 K CB -0.513 32.102 32.500 0.192 0.000 0.715 7 K HN 0.251 nan 8.250 nan 0.000 0.439 8 L N 0.777 121.983 121.223 -0.030 0.000 2.046 8 L HA -0.172 4.166 4.340 -0.002 0.000 0.208 8 L C 2.381 179.197 176.870 -0.090 0.000 1.077 8 L CA 1.385 56.168 54.840 -0.095 0.000 0.747 8 L CB -0.849 41.098 42.059 -0.187 0.000 0.896 8 L HN 0.165 nan 8.230 nan 0.000 0.432 9 T N -0.876 113.629 114.554 -0.082 0.000 2.720 9 T HA -0.188 4.161 4.350 -0.002 0.000 0.268 9 T C 1.440 176.116 174.700 -0.040 0.000 1.037 9 T CA 1.551 63.611 62.100 -0.066 0.000 1.144 9 T CB -0.251 68.577 68.868 -0.066 0.000 0.864 9 T HN 0.332 nan 8.240 nan 0.000 0.444 10 D N 0.869 121.257 120.400 -0.021 0.000 2.117 10 D HA -0.032 4.607 4.640 -0.002 0.000 0.197 10 D C 2.039 178.334 176.300 -0.009 0.000 0.987 10 D CA 0.586 54.584 54.000 -0.004 0.000 0.829 10 D CB -0.431 40.380 40.800 0.019 0.000 0.961 10 D HN 0.207 nan 8.370 nan 0.000 0.460 11 L N 1.012 122.226 121.223 -0.015 0.000 2.093 11 L HA -0.004 4.335 4.340 -0.002 0.000 0.208 11 L C 2.050 178.898 176.870 -0.037 0.000 1.085 11 L CA 1.392 56.218 54.840 -0.023 0.000 0.755 11 L CB -0.613 41.425 42.059 -0.035 0.000 0.904 11 L HN -0.053 nan 8.230 nan 0.000 0.435 12 A N -0.792 121.999 122.820 -0.049 0.000 2.125 12 A HA 0.007 4.325 4.320 -0.002 0.000 0.219 12 A C 2.307 179.870 177.584 -0.034 0.000 1.156 12 A CA 1.411 53.418 52.037 -0.051 0.000 0.671 12 A CB -0.827 18.138 19.000 -0.058 0.000 0.794 12 A HN 0.555 nan 8.150 nan 0.000 0.459 13 A N -0.484 122.321 122.820 -0.026 0.000 2.030 13 A HA 0.458 4.776 4.320 -0.002 0.000 0.215 13 A C 1.266 178.844 177.584 -0.010 0.000 1.164 13 A CA 0.682 52.709 52.037 -0.017 0.000 0.697 13 A CB -0.802 18.189 19.000 -0.014 0.000 0.827 13 A HN 1.088 nan 8.150 nan 0.000 0.457 14 I N 1.036 121.600 120.570 -0.010 0.000 2.494 14 I HA 0.417 4.585 4.170 -0.002 0.000 0.289 14 I C 0.039 176.153 176.117 -0.005 0.000 1.106 14 I CA -0.176 61.121 61.300 -0.005 0.000 1.369 14 I CB -0.795 37.203 38.000 -0.003 0.000 1.410 14 I HN 0.430 nan 8.210 nan 0.000 0.523 15 E N 4.756 124.955 120.200 -0.000 0.000 2.146 15 E HA 0.699 5.048 4.350 -0.002 0.000 0.282 15 E C 0.524 177.125 176.600 0.000 0.000 0.989 15 E CA 0.340 56.742 56.400 0.002 0.000 0.799 15 E CB 1.456 31.162 29.700 0.010 0.000 1.088 15 E HN 1.055 nan 8.360 nan 0.000 0.397 16 G N 2.871 111.669 108.800 -0.003 0.000 2.494 16 G HA2 0.146 4.105 3.960 -0.002 0.000 0.308 16 G HA3 0.146 4.105 3.960 -0.002 0.000 0.308 16 G C -1.447 173.448 174.900 -0.008 0.000 1.263 16 G CA -0.832 44.265 45.100 -0.004 0.000 0.840 16 G HN 0.590 nan 8.290 nan 0.000 0.479 17 D N -0.909 119.486 120.400 -0.007 0.000 2.339 17 D HA 0.256 4.894 4.640 -0.002 0.000 0.245 17 D C 1.403 177.697 176.300 -0.010 0.000 1.115 17 D CA 0.142 54.136 54.000 -0.010 0.000 0.917 17 D CB 1.114 41.910 40.800 -0.008 0.000 1.192 17 D HN 0.720 nan 8.370 nan 0.000 0.428 18 E N 0.529 120.721 120.200 -0.013 0.000 2.209 18 E HA -0.334 4.014 4.350 -0.002 0.000 0.196 18 E C 1.686 178.286 176.600 0.001 0.000 0.993 18 E CA 1.027 57.420 56.400 -0.011 0.000 0.819 18 E CB -0.584 29.108 29.700 -0.014 0.000 0.745 18 E HN 0.553 nan 8.360 nan 0.000 0.477 19 C N 0.926 120.228 119.300 0.004 0.000 2.413 19 C HA -0.098 4.360 4.460 -0.002 0.000 0.277 19 C C 2.531 177.529 174.990 0.013 0.000 1.265 19 C CA 0.686 59.712 59.018 0.012 0.000 1.752 19 C CB -0.969 26.777 27.740 0.010 0.000 1.998 19 C HN 0.551 nan 8.230 nan 0.000 0.489 20 I N 0.302 120.876 120.570 0.006 0.000 2.500 20 I HA -0.078 4.091 4.170 -0.002 0.000 0.252 20 I C 2.461 178.577 176.117 -0.001 0.000 1.142 20 I CA 0.827 62.130 61.300 0.006 0.000 1.451 20 I CB -0.573 37.429 38.000 0.004 0.000 1.093 20 I HN 0.357 nan 8.210 nan 0.000 0.430 21 L N 1.419 122.638 121.223 -0.008 0.000 1.994 21 L HA -0.188 4.151 4.340 -0.002 0.000 0.208 21 L C 2.390 179.246 176.870 -0.023 0.000 1.071 21 L CA 1.955 56.782 54.840 -0.022 0.000 0.745 21 L CB -0.644 41.397 42.059 -0.030 0.000 0.892 21 L HN 0.055 nan 8.230 nan 0.000 0.431 22 K N -1.315 119.093 120.400 0.013 0.000 2.147 22 K HA -0.132 4.187 4.320 -0.002 0.000 0.205 22 K C 1.900 178.531 176.600 0.051 0.000 1.049 22 K CA 1.768 58.093 56.287 0.063 0.000 0.936 22 K CB -0.402 32.161 32.500 0.104 0.000 0.722 22 K HN 0.391 nan 8.250 nan 0.000 0.446 23 T N 0.321 114.893 114.554 0.030 0.000 2.821 23 T HA -0.087 4.261 4.350 -0.002 0.000 0.267 23 T C 1.934 176.629 174.700 -0.009 0.000 1.046 23 T CA 1.426 63.541 62.100 0.026 0.000 1.139 23 T CB -0.384 68.498 68.868 0.023 0.000 0.871 23 T HN 0.494 nan 8.240 nan 0.000 0.454 24 G N 1.311 110.095 108.800 -0.027 0.000 2.418 24 G HA2 -0.115 3.844 3.960 -0.002 0.000 0.217 24 G HA3 -0.115 3.844 3.960 -0.002 0.000 0.217 24 G C 1.481 176.324 174.900 -0.095 0.000 1.158 24 G CA 0.452 45.525 45.100 -0.045 0.000 0.771 24 G HN 0.436 nan 8.290 nan 0.000 0.545 25 L N 0.631 121.749 121.223 -0.176 0.000 2.056 25 L HA -0.027 4.312 4.340 -0.002 0.000 0.207 25 L C 3.405 180.082 176.870 -0.321 0.000 1.078 25 L CA 1.004 55.609 54.840 -0.393 0.000 0.749 25 L CB -0.429 41.109 42.059 -0.869 0.000 0.901 25 L HN 0.297 nan 8.230 nan 0.000 0.433 26 A N -0.059 122.706 122.820 -0.091 0.000 1.902 26 A HA -0.221 4.098 4.320 -0.002 0.000 0.217 26 A C 1.928 179.528 177.584 0.026 0.000 1.181 26 A CA 1.921 54.039 52.037 0.136 0.000 0.623 26 A CB -0.504 18.608 19.000 0.187 0.000 0.818 26 A HN 0.354 nan 8.150 nan 0.000 0.443 27 D N 0.135 120.485 120.400 -0.082 0.000 2.117 27 D HA -0.121 4.517 4.640 -0.002 0.000 0.197 27 D C 1.857 177.897 176.300 -0.434 0.000 0.987 27 D CA 1.196 55.019 54.000 -0.294 0.000 0.829 27 D CB -0.348 40.274 40.800 -0.298 0.000 0.961 27 D HN 0.546 nan 8.370 nan 0.000 0.460 28 I N 1.093 121.583 120.570 -0.133 0.000 2.252 28 I HA -0.220 3.949 4.170 -0.002 0.000 0.245 28 I C 2.511 178.797 176.117 0.282 0.000 1.102 28 I CA 0.861 62.238 61.300 0.129 0.000 1.385 28 I CB -0.258 37.822 38.000 0.134 0.000 1.064 28 I HN -0.084 nan 8.210 nan 0.000 0.414 29 A N 0.663 123.585 122.820 0.170 0.000 1.883 29 A HA -0.320 3.999 4.320 -0.002 0.000 0.217 29 A C 1.991 179.780 177.584 0.343 0.000 1.186 29 A CA 2.501 54.699 52.037 0.268 0.000 0.624 29 A CB -0.786 18.370 19.000 0.260 0.000 0.822 29 A HN 0.457 nan 8.150 nan 0.000 0.444 30 D N -1.280 119.243 120.400 0.205 0.000 2.084 30 D HA -0.174 4.464 4.640 -0.002 0.000 0.194 30 D C 1.707 178.147 176.300 0.232 0.000 0.990 30 D CA 1.683 55.791 54.000 0.179 0.000 0.826 30 D CB -0.422 40.446 40.800 0.112 0.000 0.971 30 D HN 0.710 nan 8.370 nan 0.000 0.453 31 H N -1.779 117.380 119.070 0.147 0.000 2.394 31 H HA -0.148 4.407 4.556 -0.002 0.000 0.297 31 H C 0.901 176.155 175.328 -0.123 0.000 1.113 31 H CA 0.825 56.878 56.048 0.009 0.000 1.277 31 H CB -0.092 29.677 29.762 0.012 0.000 1.370 31 H HN 0.233 nan 8.280 nan 0.000 0.506 32 F N -0.310 119.766 119.950 0.211 0.000 2.660 32 F HA 0.241 4.766 4.527 -0.002 0.000 0.297 32 F C 1.465 177.148 175.800 -0.195 0.000 1.132 32 F CA 0.457 58.514 58.000 0.095 0.000 1.372 32 F CB 0.650 39.806 39.000 0.260 0.000 1.003 32 F HN 0.193 nan 8.300 nan 0.000 0.524 33 G N -0.164 108.619 108.800 -0.029 0.000 2.143 33 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.248 33 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.248 33 G C 0.090 174.820 174.900 -0.284 0.000 0.991 33 G CA -0.353 44.640 45.100 -0.179 0.000 0.689 33 G HN 0.274 nan 8.290 nan 0.000 0.522 34 F N -0.476 119.502 119.950 0.047 0.000 2.403 34 F HA 0.552 5.078 4.527 -0.002 0.000 0.326 34 F C 1.879 177.701 175.800 0.037 0.000 1.081 34 F CA 0.115 58.121 58.000 0.010 0.000 1.041 34 F CB 1.323 40.305 39.000 -0.030 0.000 1.234 34 F HN -0.075 nan 8.300 nan 0.000 0.503 35 T N 0.581 115.275 114.554 0.233 0.000 2.995 35 T HA 0.294 4.642 4.350 -0.002 0.000 0.269 35 T C 0.531 175.340 174.700 0.182 0.000 1.091 35 T CA 1.151 63.337 62.100 0.142 0.000 1.128 35 T CB -0.244 68.659 68.868 0.059 0.000 0.891 35 T HN 0.896 nan 8.240 nan 0.000 0.492 36 G N -0.082 108.869 108.800 0.252 0.000 2.315 36 G HA2 0.458 4.416 3.960 -0.002 0.000 0.294 36 G HA3 0.458 4.416 3.960 -0.002 0.000 0.294 36 G C -2.145 172.954 174.900 0.332 0.000 1.300 36 G CA -0.718 44.563 45.100 0.303 0.000 0.843 36 G HN 0.260 nan 8.290 nan 0.000 0.527 37 Y N -1.843 118.533 120.300 0.125 0.000 2.605 37 Y HA 0.916 5.465 4.550 -0.003 0.000 0.343 37 Y C -0.260 175.362 175.900 -0.463 0.000 1.036 37 Y CA -1.488 56.514 58.100 -0.164 0.000 1.065 37 Y CB 1.882 40.192 38.460 -0.249 0.000 1.288 37 Y HN 1.619 nan 8.280 nan 0.000 0.481 38 A N 2.158 124.514 122.820 -0.774 0.000 2.456 38 A HA 0.527 4.846 4.320 -0.002 0.000 0.288 38 A C -2.561 174.700 177.584 -0.538 0.000 1.042 38 A CA -0.590 50.903 52.037 -0.906 0.000 0.738 38 A CB 0.493 18.727 19.000 -1.277 0.000 1.266 38 A HN 0.960 nan 8.150 nan 0.000 0.407 39 Y N 3.412 123.474 120.300 -0.395 0.000 2.331 39 Y HA 0.747 5.295 4.550 -0.003 0.000 0.338 39 Y C -1.312 174.563 175.900 -0.041 0.000 0.992 39 Y CA -0.933 57.091 58.100 -0.127 0.000 1.121 39 Y CB 1.079 39.602 38.460 0.105 0.000 1.184 39 Y HN 0.594 nan 8.280 nan 0.000 0.469 40 L N 6.724 127.567 121.223 -0.634 0.000 2.362 40 L HA 0.327 4.665 4.340 -0.002 0.000 0.275 40 L C -1.292 175.265 176.870 -0.522 0.000 0.998 40 L CA -1.019 53.551 54.840 -0.449 0.000 0.820 40 L CB 1.595 43.531 42.059 -0.206 0.000 1.270 40 L HN 0.685 nan 8.230 nan 0.000 0.415 41 H N 4.257 123.098 119.070 -0.382 0.000 2.541 41 H HA 0.548 5.102 4.556 -0.003 0.000 0.316 41 H C -0.960 174.323 175.328 -0.075 0.000 1.043 41 H CA -0.325 55.625 56.048 -0.164 0.000 1.232 41 H CB 0.769 30.567 29.762 0.060 0.000 1.406 41 H HN 0.379 nan 8.280 nan 0.000 0.469 42 I N 5.040 125.348 120.570 -0.437 0.000 2.354 42 I HA 0.257 4.425 4.170 -0.002 0.000 0.292 42 I C -0.358 175.481 176.117 -0.463 0.000 0.989 42 I CA -0.537 60.565 61.300 -0.330 0.000 1.188 42 I CB 1.685 39.616 38.000 -0.116 0.000 1.342 42 I HN 0.533 nan 8.210 nan 0.000 0.457 43 Q N 5.676 125.182 119.800 -0.490 0.000 2.932 43 Q HA 0.323 4.661 4.340 -0.002 0.000 0.248 43 Q C -1.025 174.838 176.000 -0.229 0.000 0.982 43 Q CA -0.529 54.770 55.803 -0.840 0.000 0.730 43 Q CB 0.614 28.556 28.738 -1.327 0.000 1.249 43 Q HN 0.644 nan 8.270 nan 0.000 0.476 44 H N 2.157 121.165 119.070 -0.103 0.000 2.542 44 H HA -0.255 4.299 4.556 -0.002 0.000 0.313 44 H C 0.350 175.579 175.328 -0.166 0.000 0.960 44 H CA 0.322 56.340 56.048 -0.050 0.000 1.032 44 H CB -0.676 29.111 29.762 0.042 0.000 1.620 44 H HN 0.743 nan 8.280 nan 0.000 0.346 45 R N -1.759 118.705 120.500 -0.059 0.000 3.902 45 R HA -0.186 4.152 4.340 -0.002 0.000 0.445 45 R C -0.296 175.867 176.300 -0.228 0.000 0.709 45 R CA 1.668 57.671 56.100 -0.162 0.000 1.607 45 R CB -1.130 29.029 30.300 -0.234 0.000 2.233 45 R HN 0.559 nan 8.270 nan 0.000 0.430 46 H N 0.999 120.003 119.070 -0.110 0.000 2.723 46 H HA 0.448 5.004 4.556 -0.001 0.000 0.294 46 H C 0.337 175.567 175.328 -0.163 0.000 1.079 46 H CA 0.229 56.178 56.048 -0.164 0.000 1.411 46 H CB 0.331 29.973 29.762 -0.199 0.000 1.439 46 H HN 0.147 nan 8.280 nan 0.000 0.474 47 I N 2.611 123.178 120.570 -0.005 0.000 2.608 47 I HA 0.198 4.367 4.170 -0.002 0.000 0.295 47 I C 0.119 176.197 176.117 -0.065 0.000 1.049 47 I CA -0.808 60.488 61.300 -0.006 0.000 1.063 47 I CB 2.417 40.507 38.000 0.149 0.000 1.248 47 I HN 0.436 nan 8.210 nan 0.000 0.424 48 T N 1.889 116.434 114.554 -0.014 0.000 2.841 48 T HA 0.877 5.225 4.350 -0.002 0.000 0.283 48 T C -0.593 174.139 174.700 0.052 0.000 1.000 48 T CA -0.763 61.327 62.100 -0.018 0.000 0.977 48 T CB 2.089 70.992 68.868 0.058 0.000 0.979 48 T HN 0.710 nan 8.240 nan 0.000 0.446 49 A N 2.023 124.869 122.820 0.043 0.000 2.380 49 A HA 0.822 5.141 4.320 -0.002 0.000 0.315 49 A C -0.861 176.780 177.584 0.096 0.000 1.101 49 A CA -0.896 51.185 52.037 0.074 0.000 0.771 49 A CB 1.795 20.846 19.000 0.085 0.000 1.287 49 A HN 0.925 nan 8.150 nan 0.000 0.436 50 V N 1.481 121.484 119.914 0.148 0.000 2.419 50 V HA 0.714 4.832 4.120 -0.002 0.000 0.287 50 V C -0.121 175.947 176.094 -0.043 0.000 1.017 50 V CA -0.017 62.364 62.300 0.134 0.000 0.844 50 V CB 1.021 32.992 31.823 0.248 0.000 1.011 50 V HN 1.150 nan 8.190 nan 0.000 0.429 51 T N 2.477 116.876 114.554 -0.260 0.000 2.802 51 T HA 0.357 4.706 4.350 -0.002 0.000 0.311 51 T C -0.434 173.937 174.700 -0.547 0.000 1.405 51 T CA -0.348 61.294 62.100 -0.763 0.000 1.016 51 T CB 1.837 70.246 68.868 -0.766 0.000 1.352 51 T HN 0.675 nan 8.240 nan 0.000 0.498 52 N N 1.778 120.071 118.700 -0.678 0.000 2.275 52 N HA 0.126 4.864 4.740 -0.002 0.000 0.236 52 N C -0.630 174.905 175.510 0.042 0.000 1.154 52 N CA -0.370 52.575 53.050 -0.174 0.000 0.866 52 N CB -0.237 38.259 38.487 0.015 0.000 1.093 52 N HN 0.382 nan 8.380 nan 0.000 0.515 53 Y N 1.610 121.816 120.300 -0.157 0.000 2.457 53 Y HA 0.092 4.641 4.550 -0.002 0.000 0.341 53 Y C 1.479 177.408 175.900 0.049 0.000 1.240 53 Y CA -0.868 57.230 58.100 -0.002 0.000 1.437 53 Y CB 0.021 38.513 38.460 0.054 0.000 1.328 53 Y HN 0.190 nan 8.280 nan 0.000 0.588 54 H N 2.507 121.699 119.070 0.204 0.000 3.064 54 H HA -0.068 4.486 4.556 -0.003 0.000 0.329 54 H C 1.404 176.792 175.328 0.099 0.000 1.020 54 H CA 1.015 57.159 56.048 0.160 0.000 1.402 54 H CB 0.721 30.642 29.762 0.265 0.000 1.379 54 H HN 0.833 nan 8.280 nan 0.000 0.594 55 R N 3.970 124.348 120.500 -0.204 0.000 2.117 55 R HA -0.205 4.133 4.340 -0.002 0.000 0.243 55 R C 2.168 178.562 176.300 0.157 0.000 1.143 55 R CA 2.061 58.151 56.100 -0.017 0.000 0.968 55 R CB -0.997 29.250 30.300 -0.089 0.000 0.863 55 R HN 0.700 nan 8.270 nan 0.000 0.444 56 Q N -0.829 119.246 119.800 0.459 0.000 2.119 56 Q HA -0.100 4.239 4.340 -0.002 0.000 0.201 56 Q C 1.974 177.999 176.000 0.042 0.000 0.972 56 Q CA 1.880 57.857 55.803 0.291 0.000 0.847 56 Q CB -0.485 28.506 28.738 0.422 0.000 0.903 56 Q HN 0.816 nan 8.270 nan 0.000 0.433 57 W N 0.592 121.596 121.300 -0.494 0.000 2.388 57 W HA -0.192 4.468 4.660 -0.000 0.000 0.294 57 W C 1.489 177.909 176.519 -0.164 0.000 1.212 57 W CA 1.358 58.303 57.345 -0.668 0.000 1.271 57 W CB 0.095 28.932 29.460 -1.037 0.000 1.126 57 W HN 0.299 nan 8.180 nan 0.000 0.535 58 Q N 0.188 119.925 119.800 -0.104 0.000 2.061 58 Q HA -0.188 4.151 4.340 -0.002 0.000 0.204 58 Q C 2.378 178.350 176.000 -0.048 0.000 0.984 58 Q CA 2.221 57.960 55.803 -0.108 0.000 0.846 58 Q CB -0.522 28.229 28.738 0.022 0.000 0.902 58 Q HN 0.109 nan 8.270 nan 0.000 0.421 59 S N 0.158 115.845 115.700 -0.020 0.000 2.356 59 S HA -0.129 4.339 4.470 -0.002 0.000 0.223 59 S C 2.094 176.634 174.600 -0.100 0.000 1.032 59 S CA 1.588 59.785 58.200 -0.004 0.000 1.005 59 S CB -0.352 62.857 63.200 0.015 0.000 0.867 59 S HN 0.402 nan 8.310 nan 0.000 0.449 60 T N 0.791 115.234 114.554 -0.184 0.000 2.708 60 T HA -0.108 4.241 4.350 -0.002 0.000 0.266 60 T C 1.531 175.862 174.700 -0.615 0.000 1.037 60 T CA 1.341 63.251 62.100 -0.317 0.000 1.146 60 T CB -0.495 68.263 68.868 -0.184 0.000 0.865 60 T HN 0.441 nan 8.240 nan 0.000 0.435 61 Y N 0.748 120.527 120.300 -0.868 0.000 2.114 61 Y HA -0.226 4.322 4.550 -0.003 0.000 0.282 61 Y C 1.816 177.217 175.900 -0.832 0.000 1.165 61 Y CA 1.518 59.043 58.100 -0.959 0.000 1.148 61 Y CB -0.381 37.414 38.460 -1.107 0.000 0.972 61 Y HN 0.191 nan 8.280 nan 0.000 0.504 62 F N -0.238 119.598 119.950 -0.191 0.000 2.335 62 F HA -0.078 4.449 4.527 0.000 0.000 0.296 62 F C 2.145 177.795 175.800 -0.250 0.000 1.091 62 F CA 1.126 59.024 58.000 -0.171 0.000 1.399 62 F CB -0.566 38.383 39.000 -0.085 0.000 1.067 62 F HN 0.002 nan 8.300 nan 0.000 0.520 63 D N 0.085 120.412 120.400 -0.123 0.000 2.219 63 D HA -0.102 4.537 4.640 -0.002 0.000 0.205 63 D C 1.783 177.917 176.300 -0.278 0.000 0.970 63 D CA 0.990 54.895 54.000 -0.157 0.000 0.851 63 D CB -0.097 40.613 40.800 -0.150 0.000 0.943 63 D HN 0.153 nan 8.370 nan 0.000 0.488 64 K N 0.389 120.464 120.400 -0.541 0.000 2.374 64 K HA 0.108 4.427 4.320 -0.002 0.000 0.196 64 K C 0.275 176.532 176.600 -0.572 0.000 1.023 64 K CA -0.156 55.721 56.287 -0.684 0.000 1.103 64 K CB 0.654 32.335 32.500 -1.365 0.000 0.848 64 K HN 0.088 nan 8.250 nan 0.000 0.528 65 K N 0.515 120.642 120.400 -0.455 0.000 3.096 65 K HA -0.170 4.148 4.320 -0.002 0.000 0.266 65 K C 0.202 176.595 176.600 -0.345 0.000 1.043 65 K CA 0.101 56.210 56.287 -0.297 0.000 0.758 65 K CB -1.487 30.910 32.500 -0.172 0.000 1.260 65 K HN -0.012 nan 8.250 nan 0.000 0.481 66 F N 1.015 120.545 119.950 -0.700 0.000 2.408 66 F HA -0.155 4.372 4.527 -0.001 0.000 0.300 66 F C 2.311 177.572 175.800 -0.898 0.000 1.090 66 F CA 1.771 59.218 58.000 -0.922 0.000 1.427 66 F CB -0.509 37.755 39.000 -1.227 0.000 1.070 66 F HN 0.365 nan 8.300 nan 0.000 0.549 67 E N 0.464 120.364 120.200 -0.500 0.000 2.171 67 E HA -0.202 4.147 4.350 -0.002 0.000 0.197 67 E C 1.962 178.444 176.600 -0.197 0.000 0.997 67 E CA 1.533 57.819 56.400 -0.191 0.000 0.810 67 E CB -0.915 28.779 29.700 -0.011 0.000 0.738 67 E HN 0.212 nan 8.360 nan 0.000 0.467 68 A N -0.246 122.449 122.820 -0.208 0.000 2.169 68 A HA 0.215 4.533 4.320 -0.002 0.000 0.212 68 A C 1.927 179.376 177.584 -0.224 0.000 1.153 68 A CA 0.793 52.725 52.037 -0.175 0.000 0.756 68 A CB -0.181 18.738 19.000 -0.136 0.000 0.813 68 A HN 0.300 nan 8.150 nan 0.000 0.471 69 L N -0.987 120.028 121.223 -0.347 0.000 2.445 69 L HA 0.255 4.594 4.340 -0.002 0.000 0.207 69 L C 0.262 176.697 176.870 -0.726 0.000 1.053 69 L CA 0.449 55.006 54.840 -0.472 0.000 0.841 69 L CB 0.033 41.795 42.059 -0.495 0.000 1.074 69 L HN 0.215 nan 8.230 nan 0.000 0.479 70 D N 0.797 120.601 120.400 -0.993 0.000 2.570 70 D HA -0.045 4.594 4.640 -0.002 0.000 0.243 70 D C -1.716 174.332 176.300 -0.421 0.000 1.171 70 D CA -1.054 52.367 54.000 -0.965 0.000 0.879 70 D CB 1.404 41.924 40.800 -0.467 0.000 1.143 70 D HN 0.133 nan 8.370 nan 0.000 0.511 71 P HA -0.094 nan 4.420 nan 0.000 0.223 71 P C 1.445 178.730 177.300 -0.024 0.000 1.151 71 P CA 0.272 63.315 63.100 -0.095 0.000 0.787 71 P CB 0.385 32.122 31.700 0.061 0.000 0.788 72 V N -0.671 119.212 119.914 -0.052 0.000 2.358 72 V HA -0.174 3.945 4.120 -0.002 0.000 0.246 72 V C 2.378 178.554 176.094 0.137 0.000 1.047 72 V CA 1.656 63.991 62.300 0.060 0.000 1.035 72 V CB -1.119 30.526 31.823 -0.297 0.000 0.658 72 V HN -0.023 nan 8.190 nan 0.000 0.452 73 V N 0.042 119.971 119.914 0.025 0.000 2.358 73 V HA -0.273 3.845 4.120 -0.002 0.000 0.246 73 V C 2.426 178.524 176.094 0.007 0.000 1.047 73 V CA 2.270 64.591 62.300 0.035 0.000 1.035 73 V CB -0.689 31.135 31.823 0.002 0.000 0.658 73 V HN 0.550 nan 8.190 nan 0.000 0.452 74 K N 0.296 120.669 120.400 -0.046 0.000 2.032 74 K HA -0.252 4.067 4.320 -0.002 0.000 0.209 74 K C 2.413 178.975 176.600 -0.064 0.000 1.048 74 K CA 1.940 58.190 56.287 -0.062 0.000 0.927 74 K CB -0.171 32.278 32.500 -0.084 0.000 0.712 74 K HN 0.307 nan 8.250 nan 0.000 0.441 75 R N -0.105 120.337 120.500 -0.097 0.000 2.092 75 R HA -0.076 4.263 4.340 -0.002 0.000 0.231 75 R C 2.125 178.319 176.300 -0.177 0.000 1.119 75 R CA 1.214 57.173 56.100 -0.235 0.000 0.970 75 R CB -0.206 29.777 30.300 -0.528 0.000 0.864 75 R HN 0.282 nan 8.270 nan 0.000 0.440 76 A N 1.026 123.858 122.820 0.021 0.000 1.902 76 A HA -0.142 4.177 4.320 -0.002 0.000 0.217 76 A C 2.109 179.748 177.584 0.091 0.000 1.181 76 A CA 1.281 53.425 52.037 0.179 0.000 0.623 76 A CB -0.388 18.773 19.000 0.268 0.000 0.818 76 A HN 0.328 nan 8.150 nan 0.000 0.443 77 R N -0.717 119.810 120.500 0.044 0.000 2.120 77 R HA -0.079 4.260 4.340 -0.002 0.000 0.234 77 R C 2.506 178.814 176.300 0.013 0.000 1.123 77 R CA 1.357 57.474 56.100 0.028 0.000 0.975 77 R CB -0.307 29.993 30.300 0.000 0.000 0.866 77 R HN 0.540 nan 8.270 nan 0.000 0.446 78 S N -0.074 115.619 115.700 -0.012 0.000 2.414 78 S HA -0.020 4.449 4.470 -0.002 0.000 0.227 78 S C 0.682 175.278 174.600 -0.007 0.000 1.022 78 S CA 0.417 58.603 58.200 -0.023 0.000 0.958 78 S CB 0.258 63.426 63.200 -0.054 0.000 0.797 78 S HN 0.171 nan 8.310 nan 0.000 0.493 79 R N 0.487 120.991 120.500 0.007 0.000 2.515 79 R HA 0.245 4.583 4.340 -0.002 0.000 0.278 79 R C -1.673 174.698 176.300 0.119 0.000 1.107 79 R CA -0.621 55.506 56.100 0.045 0.000 0.945 79 R CB 0.669 30.975 30.300 0.010 0.000 1.219 79 R HN -0.053 nan 8.270 nan 0.000 0.434 80 K N 3.873 124.357 120.400 0.141 0.000 2.180 80 K HA 0.169 4.488 4.320 -0.002 0.000 0.250 80 K C -1.062 175.680 176.600 0.237 0.000 1.135 80 K CA -0.196 56.195 56.287 0.173 0.000 1.037 80 K CB 0.064 32.637 32.500 0.122 0.000 1.624 80 K HN 0.601 nan 8.250 nan 0.000 0.382 81 H N 0.068 119.246 119.070 0.180 0.000 3.086 81 H HA 0.282 4.836 4.556 -0.003 0.000 0.353 81 H C -0.732 174.781 175.328 0.308 0.000 1.134 81 H CA -0.665 55.495 56.048 0.186 0.000 1.248 81 H CB 1.238 31.084 29.762 0.139 0.000 1.878 81 H HN 0.447 nan 8.280 nan 0.000 0.527 82 I N 5.582 126.228 120.570 0.126 0.000 2.880 82 I HA 0.085 4.254 4.170 -0.002 0.000 0.296 82 I C -0.997 175.420 176.117 0.501 0.000 1.220 82 I CA 0.581 62.023 61.300 0.237 0.000 1.435 82 I CB -0.154 37.880 38.000 0.056 0.000 1.339 82 I HN 0.540 nan 8.210 nan 0.000 0.583 83 F N 3.675 123.787 119.950 0.269 0.000 2.686 83 F HA 0.652 5.177 4.527 -0.003 0.000 0.311 83 F C -0.874 175.091 175.800 0.276 0.000 1.128 83 F CA -0.829 57.332 58.000 0.269 0.000 0.946 83 F CB 1.000 40.163 39.000 0.271 0.000 1.336 83 F HN 0.458 nan 8.300 nan 0.000 0.457 84 T N -0.225 114.543 114.554 0.358 0.000 2.888 84 T HA 0.733 5.082 4.350 -0.002 0.000 0.284 84 T C -1.140 173.782 174.700 0.370 0.000 1.017 84 T CA -0.508 61.681 62.100 0.149 0.000 1.022 84 T CB 1.685 70.597 68.868 0.074 0.000 1.013 84 T HN 1.057 nan 8.240 nan 0.000 0.465 85 W N 0.307 121.752 121.300 0.241 0.000 2.975 85 W HA 0.776 5.435 4.660 -0.002 0.000 0.342 85 W C -1.222 175.405 176.519 0.180 0.000 1.168 85 W CA -1.406 56.118 57.345 0.299 0.000 1.141 85 W CB 1.216 30.938 29.460 0.436 0.000 1.445 85 W HN 0.869 nan 8.180 nan 0.000 0.560 86 S N -0.230 115.734 115.700 0.441 0.000 2.605 86 S HA 0.379 4.848 4.470 -0.002 0.000 0.279 86 S C 0.506 175.061 174.600 -0.074 0.000 1.166 86 S CA 0.227 58.523 58.200 0.160 0.000 0.975 86 S CB 0.845 64.094 63.200 0.083 0.000 1.111 86 S HN 0.900 nan 8.310 nan 0.000 0.465 87 G N 2.667 111.214 108.800 -0.422 0.000 2.418 87 G HA2 -0.154 3.805 3.960 -0.002 0.000 0.217 87 G HA3 -0.154 3.805 3.960 -0.002 0.000 0.217 87 G C 1.000 175.647 174.900 -0.422 0.000 1.158 87 G CA 1.145 45.576 45.100 -1.116 0.000 0.771 87 G HN 0.783 nan 8.290 nan 0.000 0.545 88 E N -0.340 119.744 120.200 -0.193 0.000 2.047 88 E HA -0.196 4.152 4.350 -0.002 0.000 0.191 88 E C 2.149 178.720 176.600 -0.049 0.000 0.987 88 E CA 1.013 57.358 56.400 -0.092 0.000 0.799 88 E CB -0.188 29.484 29.700 -0.047 0.000 0.752 88 E HN 0.613 nan 8.360 nan 0.000 0.449 89 H N 0.510 119.540 119.070 -0.066 0.000 2.389 89 H HA -0.025 4.529 4.556 -0.003 0.000 0.299 89 H C 1.498 176.822 175.328 -0.007 0.000 1.081 89 H CA 1.921 57.956 56.048 -0.022 0.000 1.345 89 H CB 0.219 29.985 29.762 0.006 0.000 1.393 89 H HN 0.189 nan 8.280 nan 0.000 0.520 90 E N -0.650 119.522 120.200 -0.047 0.000 2.427 90 E HA -0.078 4.270 4.350 -0.002 0.000 0.196 90 E C 2.487 179.053 176.600 -0.057 0.000 1.028 90 E CA 0.482 56.863 56.400 -0.031 0.000 0.864 90 E CB 0.040 29.799 29.700 0.097 0.000 0.813 90 E HN 0.554 nan 8.360 nan 0.000 0.514 91 R N 1.365 121.814 120.500 -0.085 0.000 2.227 91 R HA -0.251 4.088 4.340 -0.002 0.000 0.246 91 R C -0.213 176.068 176.300 -0.032 0.000 1.119 91 R CA 2.606 58.676 56.100 -0.049 0.000 0.930 91 R CB -2.868 27.394 30.300 -0.065 0.000 0.912 91 R HN 0.204 nan 8.270 nan 0.000 0.435 92 P HA -0.158 nan 4.420 nan 0.000 0.214 92 P C 1.503 178.792 177.300 -0.018 0.000 1.163 92 P CA 2.046 65.120 63.100 -0.044 0.000 0.889 92 P CB -0.320 31.338 31.700 -0.070 0.000 0.790 93 T N -0.359 114.186 114.554 -0.015 0.000 2.788 93 T HA -0.063 4.286 4.350 -0.002 0.000 0.268 93 T C 0.756 175.476 174.700 0.033 0.000 1.044 93 T CA 0.642 62.749 62.100 0.013 0.000 1.139 93 T CB -0.620 68.265 68.868 0.029 0.000 0.867 93 T HN -0.132 nan 8.240 nan 0.000 0.454 94 L N 2.572 123.827 121.223 0.053 0.000 2.456 94 L HA 0.254 4.592 4.340 -0.002 0.000 0.272 94 L C 1.192 178.094 176.870 0.053 0.000 1.189 94 L CA -0.141 54.747 54.840 0.080 0.000 0.846 94 L CB 0.156 42.301 42.059 0.144 0.000 1.111 94 L HN 0.270 nan 8.230 nan 0.000 0.475 95 S N 2.185 117.913 115.700 0.046 0.000 2.640 95 S HA 0.430 4.899 4.470 -0.002 0.000 0.262 95 S C 1.300 175.924 174.600 0.040 0.000 1.232 95 S CA 0.111 58.329 58.200 0.030 0.000 0.988 95 S CB 0.550 63.760 63.200 0.015 0.000 1.034 95 S HN 0.613 nan 8.310 nan 0.000 0.569 96 K N 0.055 120.473 120.400 0.031 0.000 2.097 96 K HA -0.065 4.254 4.320 -0.002 0.000 0.205 96 K C 1.592 178.221 176.600 0.049 0.000 1.050 96 K CA 1.859 58.168 56.287 0.037 0.000 0.938 96 K CB -1.550 30.967 32.500 0.029 0.000 0.718 96 K HN 0.743 nan 8.250 nan 0.000 0.442 97 D N 0.347 120.772 120.400 0.042 0.000 2.183 97 D HA -0.091 4.548 4.640 -0.002 0.000 0.203 97 D C 1.864 178.197 176.300 0.056 0.000 0.969 97 D CA 1.123 55.152 54.000 0.049 0.000 0.842 97 D CB 0.070 40.883 40.800 0.022 0.000 0.957 97 D HN 0.698 nan 8.370 nan 0.000 0.484 98 E N 0.741 120.971 120.200 0.050 0.000 2.047 98 E HA -0.103 4.246 4.350 -0.002 0.000 0.191 98 E C 2.226 178.962 176.600 0.227 0.000 0.987 98 E CA 0.550 57.007 56.400 0.094 0.000 0.799 98 E CB 0.024 29.778 29.700 0.089 0.000 0.752 98 E HN 0.180 nan 8.360 nan 0.000 0.449 99 R N 0.910 121.516 120.500 0.178 0.000 2.094 99 R HA -0.167 4.172 4.340 -0.002 0.000 0.239 99 R C 2.452 178.819 176.300 0.112 0.000 1.137 99 R CA 1.491 57.690 56.100 0.165 0.000 0.943 99 R CB -0.505 29.843 30.300 0.081 0.000 0.850 99 R HN 0.133 nan 8.270 nan 0.000 0.433 100 A N 1.000 123.861 122.820 0.068 0.000 1.883 100 A HA -0.228 4.090 4.320 -0.002 0.000 0.217 100 A C 2.018 179.601 177.584 -0.001 0.000 1.186 100 A CA 1.490 53.524 52.037 -0.006 0.000 0.624 100 A CB -0.792 18.253 19.000 0.076 0.000 0.822 100 A HN 0.412 nan 8.150 nan 0.000 0.444 101 F N -0.482 119.426 119.950 -0.069 0.000 2.043 101 F HA -0.273 4.253 4.527 -0.003 0.000 0.297 101 F C 2.114 177.869 175.800 -0.074 0.000 1.121 101 F CA 2.062 59.939 58.000 -0.205 0.000 1.199 101 F CB -0.795 37.912 39.000 -0.487 0.000 0.968 101 F HN 0.296 nan 8.300 nan 0.000 0.478 102 Y N 1.238 121.386 120.300 -0.254 0.000 2.207 102 Y HA -0.229 4.320 4.550 -0.002 0.000 0.287 102 Y C 2.480 178.200 175.900 -0.300 0.000 1.156 102 Y CA 1.721 59.632 58.100 -0.315 0.000 1.182 102 Y CB -0.997 37.437 38.460 -0.044 0.000 0.979 102 Y HN 0.167 nan 8.280 nan 0.000 0.521 103 D N -1.123 119.218 120.400 -0.100 0.000 2.092 103 D HA -0.201 4.438 4.640 -0.002 0.000 0.193 103 D C 2.089 178.234 176.300 -0.259 0.000 0.994 103 D CA 1.668 55.548 54.000 -0.199 0.000 0.828 103 D CB -0.481 40.152 40.800 -0.278 0.000 0.963 103 D HN 0.428 nan 8.370 nan 0.000 0.450 104 H N 0.645 119.653 119.070 -0.103 0.000 2.352 104 H HA -0.051 4.504 4.556 -0.002 0.000 0.299 104 H C 2.113 177.240 175.328 -0.335 0.000 1.097 104 H CA 1.325 57.346 56.048 -0.045 0.000 1.311 104 H CB -0.397 29.534 29.762 0.282 0.000 1.377 104 H HN 0.114 nan 8.280 nan 0.000 0.504 105 A N 1.135 123.566 122.820 -0.648 0.000 1.902 105 A HA -0.209 4.110 4.320 -0.002 0.000 0.217 105 A C 2.758 180.058 177.584 -0.473 0.000 1.181 105 A CA 2.172 53.574 52.037 -1.058 0.000 0.623 105 A CB -0.749 17.705 19.000 -0.909 0.000 0.818 105 A HN 0.565 nan 8.150 nan 0.000 0.443 106 S N 0.513 116.043 115.700 -0.284 0.000 2.387 106 S HA -0.233 4.235 4.470 -0.002 0.000 0.230 106 S C 1.273 175.727 174.600 -0.244 0.000 1.035 106 S CA 1.621 59.705 58.200 -0.193 0.000 1.014 106 S CB -0.685 62.431 63.200 -0.140 0.000 0.836 106 S HN 0.530 nan 8.310 nan 0.000 0.466 107 D N 0.864 121.065 120.400 -0.332 0.000 2.309 107 D HA -0.005 4.634 4.640 -0.002 0.000 0.212 107 D C 0.593 176.459 176.300 -0.723 0.000 0.968 107 D CA 0.827 54.518 54.000 -0.515 0.000 0.882 107 D CB -0.353 40.068 40.800 -0.633 0.000 0.918 107 D HN 0.601 nan 8.370 nan 0.000 0.503 108 F N -0.912 118.856 119.950 -0.303 0.000 2.639 108 F HA 0.339 4.865 4.527 -0.001 0.000 0.302 108 F C 1.716 177.381 175.800 -0.224 0.000 1.097 108 F CA -0.108 57.732 58.000 -0.267 0.000 1.294 108 F CB 0.635 39.428 39.000 -0.344 0.000 1.027 108 F HN -0.051 nan 8.300 nan 0.000 0.550 109 G N 1.215 109.952 108.800 -0.105 0.000 2.136 109 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.242 109 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.242 109 G C 0.059 174.902 174.900 -0.095 0.000 0.989 109 G CA -0.179 44.874 45.100 -0.079 0.000 0.682 109 G HN 0.340 nan 8.290 nan 0.000 0.522 110 I N 0.385 120.867 120.570 -0.147 0.000 2.412 110 I HA 0.419 4.587 4.170 -0.002 0.000 0.279 110 I C 1.264 177.404 176.117 0.039 0.000 1.063 110 I CA -0.658 60.581 61.300 -0.101 0.000 1.193 110 I CB 0.975 38.799 38.000 -0.294 0.000 1.370 110 I HN 0.080 nan 8.210 nan 0.000 0.479 111 R N 2.342 122.880 120.500 0.062 0.000 2.369 111 R HA 0.235 4.574 4.340 -0.002 0.000 0.210 111 R C 0.267 176.617 176.300 0.083 0.000 0.881 111 R CA 0.157 56.307 56.100 0.083 0.000 1.031 111 R CB 0.801 31.088 30.300 -0.021 0.000 1.184 111 R HN 0.643 nan 8.270 nan 0.000 0.581 112 S N -0.980 114.612 115.700 -0.181 0.000 2.596 112 S HA 0.830 5.299 4.470 -0.002 0.000 0.270 112 S C -0.476 173.372 174.600 -1.253 0.000 1.155 112 S CA -0.461 57.330 58.200 -0.681 0.000 0.827 112 S CB 2.646 65.644 63.200 -0.336 0.000 1.130 112 S HN 0.199 nan 8.310 nan 0.000 0.467 113 G N -0.168 107.525 108.800 -1.845 0.000 2.495 113 G HA2 0.576 4.534 3.960 -0.002 0.000 0.294 113 G HA3 0.576 4.534 3.960 -0.002 0.000 0.294 113 G C -2.097 172.300 174.900 -0.839 0.000 1.397 113 G CA -0.826 43.547 45.100 -1.211 0.000 0.790 113 G HN 0.871 nan 8.290 nan 0.000 0.486 114 I N 0.901 121.305 120.570 -0.278 0.000 2.418 114 I HA 0.473 4.641 4.170 -0.002 0.000 0.287 114 I C -0.364 175.770 176.117 0.028 0.000 1.008 114 I CA -0.509 60.751 61.300 -0.066 0.000 1.104 114 I CB 2.378 40.466 38.000 0.148 0.000 1.264 114 I HN 0.295 nan 8.210 nan 0.000 0.438 115 T N 7.007 121.481 114.554 -0.133 0.000 2.841 115 T HA 0.635 4.984 4.350 -0.002 0.000 0.283 115 T C -0.298 174.350 174.700 -0.087 0.000 1.000 115 T CA -0.360 61.652 62.100 -0.147 0.000 0.977 115 T CB 1.565 70.177 68.868 -0.427 0.000 0.979 115 T HN 0.278 nan 8.240 nan 0.000 0.446 116 I N 5.817 126.473 120.570 0.143 0.000 2.420 116 I HA 0.342 4.511 4.170 -0.002 0.000 0.282 116 I C -2.371 173.878 176.117 0.219 0.000 1.019 116 I CA -2.144 59.268 61.300 0.187 0.000 1.130 116 I CB 2.122 40.239 38.000 0.194 0.000 1.262 116 I HN 0.313 nan 8.210 nan 0.000 0.454 117 P HA 0.580 nan 4.420 nan 0.000 0.301 117 P C -1.020 176.375 177.300 0.159 0.000 1.337 117 P CA -0.489 62.737 63.100 0.209 0.000 0.889 117 P CB 2.090 33.948 31.700 0.264 0.000 1.050 118 I N -1.452 119.191 120.570 0.122 0.000 3.074 118 I HA 0.609 4.778 4.170 -0.002 0.000 0.310 118 I C -0.671 175.482 176.117 0.059 0.000 1.153 118 I CA -1.606 59.745 61.300 0.084 0.000 0.993 118 I CB 2.631 40.672 38.000 0.069 0.000 1.237 118 I HN 0.027 nan 8.210 nan 0.000 0.443 119 K N 1.968 122.397 120.400 0.049 0.000 2.174 119 K HA 0.522 4.840 4.320 -0.002 0.000 0.275 119 K C -0.123 176.487 176.600 0.017 0.000 1.015 119 K CA -0.417 55.898 56.287 0.046 0.000 0.933 119 K CB 1.574 34.100 32.500 0.044 0.000 1.025 119 K HN 0.857 nan 8.250 nan 0.000 0.463 120 T N -1.927 112.651 114.554 0.040 0.000 2.762 120 T HA 0.622 4.971 4.350 -0.002 0.000 0.272 120 T C 0.017 174.780 174.700 0.106 0.000 0.982 120 T CA -1.114 61.009 62.100 0.038 0.000 1.013 120 T CB 1.044 69.905 68.868 -0.012 0.000 1.309 120 T HN 0.536 nan 8.240 nan 0.000 0.572 121 A N 0.448 123.367 122.820 0.166 0.000 2.520 121 A HA 0.391 4.709 4.320 -0.002 0.000 0.235 121 A C 0.631 178.208 177.584 -0.012 0.000 1.065 121 A CA 0.193 52.292 52.037 0.103 0.000 0.764 121 A CB -1.413 17.678 19.000 0.151 0.000 1.002 121 A HN 1.110 nan 8.150 nan 0.000 0.502 122 N N -0.166 118.454 118.700 -0.134 0.000 2.725 122 N HA -0.156 4.583 4.740 -0.002 0.000 0.251 122 N C 0.777 175.863 175.510 -0.707 0.000 1.031 122 N CA 1.823 54.657 53.050 -0.361 0.000 0.720 122 N CB -1.376 36.894 38.487 -0.361 0.000 0.930 122 N HN 2.068 nan 8.380 nan 0.000 0.543 123 G N -2.652 105.917 108.800 -0.385 0.000 2.168 123 G HA2 -0.350 3.608 3.960 -0.002 0.000 0.263 123 G HA3 -0.350 3.608 3.960 -0.002 0.000 0.263 123 G C 0.150 174.932 174.900 -0.196 0.000 0.977 123 G CA 0.619 45.541 45.100 -0.297 0.000 0.659 123 G HN 0.411 nan 8.290 nan 0.000 0.533 132 S N -0.296 115.472 115.700 0.114 0.000 2.600 132 S HA 0.675 5.144 4.470 -0.002 0.000 0.300 132 S C 0.657 175.247 174.600 -0.018 0.000 1.087 132 S CA 0.838 59.086 58.200 0.081 0.000 0.965 132 S CB 1.645 64.858 63.200 0.022 0.000 1.089 132 S HN 1.595 nan 8.310 nan 0.000 0.496 133 D N 0.699 121.081 120.400 -0.030 0.000 2.350 133 D HA 0.330 4.968 4.640 -0.002 0.000 0.213 133 D C 0.769 177.035 176.300 -0.058 0.000 1.031 133 D CA 0.708 54.681 54.000 -0.046 0.000 0.861 133 D CB -0.418 40.357 40.800 -0.042 0.000 0.926 133 D HN 0.894 nan 8.370 nan 0.000 0.520 134 K N 1.616 121.976 120.400 -0.067 0.000 2.295 134 K HA 0.411 4.730 4.320 -0.002 0.000 0.270 134 K C -1.208 175.350 176.600 -0.069 0.000 1.011 134 K CA -0.482 55.764 56.287 -0.068 0.000 0.953 134 K CB -0.014 32.440 32.500 -0.077 0.000 0.956 134 K HN 0.150 nan 8.250 nan 0.000 0.477 135 P HA -0.079 nan 4.420 nan 0.000 0.218 135 P C -0.103 177.165 177.300 -0.053 0.000 1.148 135 P CA 1.112 64.182 63.100 -0.050 0.000 0.822 135 P CB 0.093 31.771 31.700 -0.036 0.000 0.784 136 V N -0.675 119.203 119.914 -0.059 0.000 3.147 136 V HA 0.274 4.392 4.120 -0.002 0.000 0.306 136 V C -0.133 175.915 176.094 -0.077 0.000 1.209 136 V CA -0.973 61.286 62.300 -0.067 0.000 1.023 136 V CB 2.619 34.418 31.823 -0.040 0.000 1.059 136 V HN -0.193 nan 8.190 nan 0.000 0.435 137 I N 1.855 122.375 120.570 -0.084 0.000 2.301 137 I HA 0.321 4.490 4.170 -0.002 0.000 0.292 137 I C 0.576 176.681 176.117 -0.021 0.000 1.046 137 I CA 0.357 61.627 61.300 -0.049 0.000 1.282 137 I CB 0.766 38.742 38.000 -0.039 0.000 1.409 137 I HN 0.994 nan 8.210 nan 0.000 0.484 138 D N 7.144 127.536 120.400 -0.013 0.000 2.499 138 D HA 0.589 5.228 4.640 -0.002 0.000 0.225 138 D C 0.188 176.503 176.300 0.024 0.000 1.124 138 D CA -0.400 53.599 54.000 -0.001 0.000 0.938 138 D CB 0.812 41.606 40.800 -0.010 0.000 1.014 138 D HN 0.558 nan 8.370 nan 0.000 0.517 139 L N 1.055 122.304 121.223 0.044 0.000 2.305 139 L HA 0.555 4.894 4.340 -0.002 0.000 0.281 139 L C 1.564 178.468 176.870 0.057 0.000 1.085 139 L CA -0.351 54.533 54.840 0.073 0.000 0.813 139 L CB 0.840 42.957 42.059 0.096 0.000 1.157 139 L HN 0.639 nan 8.230 nan 0.000 0.436 140 D N 0.743 121.181 120.400 0.063 0.000 2.149 140 D HA -0.062 4.576 4.640 -0.002 0.000 0.201 140 D C 0.597 176.929 176.300 0.053 0.000 0.972 140 D CA 1.016 55.046 54.000 0.051 0.000 0.835 140 D CB 0.331 41.162 40.800 0.052 0.000 0.966 140 D HN 0.643 nan 8.370 nan 0.000 0.476 141 R N -0.014 120.526 120.500 0.066 0.000 2.574 141 R HA 0.483 4.822 4.340 -0.002 0.000 0.288 141 R C -0.465 175.867 176.300 0.053 0.000 1.004 141 R CA -0.368 55.765 56.100 0.055 0.000 0.895 141 R CB 1.671 32.005 30.300 0.056 0.000 1.191 141 R HN 0.164 nan 8.270 nan 0.000 0.444 142 E N 3.720 123.946 120.200 0.042 0.000 2.481 142 E HA 0.058 4.407 4.350 -0.002 0.000 0.263 142 E C 0.164 176.773 176.600 0.015 0.000 0.992 142 E CA 0.362 56.788 56.400 0.044 0.000 0.938 142 E CB 0.317 30.045 29.700 0.047 0.000 0.933 142 E HN 0.454 nan 8.360 nan 0.000 0.453 143 I N 2.432 123.009 120.570 0.012 0.000 2.371 143 I HA 0.095 4.263 4.170 -0.002 0.000 0.290 143 I C 0.365 176.443 176.117 -0.066 0.000 1.028 143 I CA -0.683 60.581 61.300 -0.060 0.000 1.345 143 I CB 1.449 39.400 38.000 -0.082 0.000 1.407 143 I HN 0.620 nan 8.210 nan 0.000 0.501 144 D N 5.628 125.965 120.400 -0.105 0.000 2.451 144 D HA 0.015 4.654 4.640 -0.002 0.000 0.254 144 D C 0.985 177.214 176.300 -0.118 0.000 1.204 144 D CA 0.260 54.204 54.000 -0.093 0.000 0.896 144 D CB 1.364 42.097 40.800 -0.111 0.000 1.136 144 D HN 0.657 nan 8.370 nan 0.000 0.499 145 A N 3.696 126.444 122.820 -0.120 0.000 1.933 145 A HA -0.129 4.190 4.320 -0.002 0.000 0.218 145 A C 2.296 179.770 177.584 -0.183 0.000 1.175 145 A CA 1.375 53.266 52.037 -0.244 0.000 0.628 145 A CB -0.385 18.291 19.000 -0.540 0.000 0.814 145 A HN 0.529 nan 8.150 nan 0.000 0.444 146 V N -0.215 119.629 119.914 -0.116 0.000 2.270 146 V HA -0.221 3.897 4.120 -0.002 0.000 0.245 146 V C 3.060 179.100 176.094 -0.090 0.000 1.043 146 V CA 1.906 64.157 62.300 -0.081 0.000 1.014 146 V CB -1.337 30.455 31.823 -0.052 0.000 0.645 146 V HN 0.601 nan 8.190 nan 0.000 0.447 147 A N 0.147 122.902 122.820 -0.109 0.000 1.908 147 A HA -0.147 4.172 4.320 -0.002 0.000 0.218 147 A C 2.443 179.940 177.584 -0.146 0.000 1.181 147 A CA 2.240 54.200 52.037 -0.128 0.000 0.627 147 A CB -0.896 18.008 19.000 -0.160 0.000 0.818 147 A HN 0.584 nan 8.150 nan 0.000 0.445 148 A N -0.115 122.608 122.820 -0.163 0.000 1.908 148 A HA 0.089 4.408 4.320 -0.002 0.000 0.218 148 A C 2.522 180.051 177.584 -0.092 0.000 1.181 148 A CA 2.355 54.295 52.037 -0.160 0.000 0.627 148 A CB -1.075 17.840 19.000 -0.141 0.000 0.818 148 A HN 1.121 nan 8.150 nan 0.000 0.445 149 A N -0.243 122.533 122.820 -0.073 0.000 1.902 149 A HA 0.157 4.476 4.320 -0.002 0.000 0.217 149 A C 2.523 180.093 177.584 -0.024 0.000 1.181 149 A CA 2.149 54.168 52.037 -0.029 0.000 0.623 149 A CB -1.056 17.927 19.000 -0.029 0.000 0.818 149 A HN 1.104 nan 8.150 nan 0.000 0.443 150 A N -0.936 121.856 122.820 -0.047 0.000 1.908 150 A HA -0.111 4.208 4.320 -0.002 0.000 0.218 150 A C 2.328 179.884 177.584 -0.047 0.000 1.181 150 A CA 2.413 54.425 52.037 -0.042 0.000 0.627 150 A CB -1.319 17.647 19.000 -0.055 0.000 0.818 150 A HN 0.439 nan 8.150 nan 0.000 0.445 151 T N 0.471 114.977 114.554 -0.079 0.000 2.674 151 T HA -0.099 4.250 4.350 -0.002 0.000 0.265 151 T C 1.742 176.399 174.700 -0.072 0.000 1.039 151 T CA 1.479 63.520 62.100 -0.098 0.000 1.150 151 T CB -0.296 68.476 68.868 -0.161 0.000 0.864 151 T HN 0.290 nan 8.240 nan 0.000 0.427 152 I N 1.664 122.208 120.570 -0.043 0.000 2.567 152 I HA -0.044 4.124 4.170 -0.002 0.000 0.257 152 I C 2.735 178.920 176.117 0.114 0.000 1.184 152 I CA 0.862 62.183 61.300 0.035 0.000 1.451 152 I CB -1.834 36.231 38.000 0.109 0.000 1.089 152 I HN 0.306 nan 8.210 nan 0.000 0.441 153 G N 0.279 109.125 108.800 0.077 0.000 2.408 153 G HA2 -0.224 3.734 3.960 -0.002 0.000 0.217 153 G HA3 -0.224 3.734 3.960 -0.002 0.000 0.217 153 G C 1.560 176.525 174.900 0.108 0.000 1.150 153 G CA 0.221 45.388 45.100 0.111 0.000 0.776 153 G HN 0.423 nan 8.290 nan 0.000 0.542 154 Q N -0.344 119.478 119.800 0.037 0.000 2.083 154 Q HA 0.051 4.389 4.340 -0.002 0.000 0.198 154 Q C 2.571 178.568 176.000 -0.005 0.000 0.969 154 Q CA 0.597 56.401 55.803 0.003 0.000 0.838 154 Q CB -0.104 28.617 28.738 -0.029 0.000 0.900 154 Q HN 0.337 nan 8.270 nan 0.000 0.436 155 I N 0.724 121.288 120.570 -0.009 0.000 2.286 155 I HA -0.280 3.888 4.170 -0.002 0.000 0.248 155 I C 2.446 178.551 176.117 -0.021 0.000 1.115 155 I CA 1.580 62.855 61.300 -0.041 0.000 1.392 155 I CB -1.250 36.700 38.000 -0.082 0.000 1.065 155 I HN 0.410 nan 8.210 nan 0.000 0.418 156 H N 1.485 120.579 119.070 0.041 0.000 2.353 156 H HA -0.122 4.433 4.556 -0.003 0.000 0.300 156 H C 2.089 177.436 175.328 0.032 0.000 1.090 156 H CA 1.778 57.886 56.048 0.100 0.000 1.327 156 H CB 0.405 30.314 29.762 0.245 0.000 1.383 156 H HN 0.247 nan 8.280 nan 0.000 0.508 157 A N 1.290 124.032 122.820 -0.130 0.000 1.902 157 A HA -0.190 4.129 4.320 -0.002 0.000 0.217 157 A C 2.513 180.040 177.584 -0.094 0.000 1.181 157 A CA 1.657 53.609 52.037 -0.140 0.000 0.623 157 A CB -0.583 18.393 19.000 -0.039 0.000 0.818 157 A HN 0.404 nan 8.150 nan 0.000 0.443 158 R N 0.238 120.687 120.500 -0.085 0.000 2.081 158 R HA -0.032 4.306 4.340 -0.002 0.000 0.235 158 R C 1.743 177.978 176.300 -0.109 0.000 1.131 158 R CA 1.884 57.946 56.100 -0.063 0.000 0.960 158 R CB -0.694 29.565 30.300 -0.067 0.000 0.856 158 R HN 0.570 nan 8.270 nan 0.000 0.436 159 I N -0.638 119.804 120.570 -0.212 0.000 2.193 159 I HA -0.208 3.960 4.170 -0.002 0.000 0.240 159 I C 2.375 178.366 176.117 -0.210 0.000 1.084 159 I CA 1.562 62.705 61.300 -0.263 0.000 1.365 159 I CB -0.431 37.240 38.000 -0.550 0.000 1.064 159 I HN 0.266 nan 8.210 nan 0.000 0.410 160 S N 0.525 116.054 115.700 -0.286 0.000 2.345 160 S HA -0.175 4.294 4.470 -0.002 0.000 0.219 160 S C 2.062 176.592 174.600 -0.116 0.000 1.031 160 S CA 1.106 59.164 58.200 -0.237 0.000 0.984 160 S CB -0.415 62.504 63.200 -0.469 0.000 0.874 160 S HN 0.370 nan 8.310 nan 0.000 0.451 161 F N 1.837 121.664 119.950 -0.205 0.000 2.216 161 F HA 0.178 4.705 4.527 -0.001 0.000 0.300 161 F C 1.402 177.151 175.800 -0.086 0.000 1.085 161 F CA 1.165 59.095 58.000 -0.116 0.000 1.326 161 F CB -0.097 38.846 39.000 -0.095 0.000 1.027 161 F HN 0.183 nan 8.300 nan 0.000 0.497 162 L N 0.483 121.653 121.223 -0.089 0.000 2.688 162 L HA 0.167 4.506 4.340 -0.002 0.000 0.234 162 L C 0.188 176.973 176.870 -0.142 0.000 1.192 162 L CA -0.067 54.692 54.840 -0.135 0.000 0.984 162 L CB -0.530 41.510 42.059 -0.030 0.000 1.232 162 L HN 0.027 nan 8.230 nan 0.000 0.465 163 R N -0.144 120.260 120.500 -0.160 0.000 3.188 163 R HA -0.145 4.194 4.340 -0.002 0.000 0.247 163 R C 0.075 176.329 176.300 -0.077 0.000 0.918 163 R CA 0.387 56.416 56.100 -0.118 0.000 0.629 163 R CB -2.244 27.978 30.300 -0.131 0.000 1.087 163 R HN 0.175 nan 8.270 nan 0.000 0.462 164 T N 0.496 115.010 114.554 -0.066 0.000 2.900 164 T HA 0.116 4.464 4.350 -0.002 0.000 0.307 164 T C 0.842 175.530 174.700 -0.021 0.000 1.065 164 T CA -0.079 61.996 62.100 -0.043 0.000 1.105 164 T CB 0.948 69.787 68.868 -0.048 0.000 0.979 164 T HN 0.162 nan 8.240 nan 0.000 0.544 165 T N 5.237 119.783 114.554 -0.013 0.000 2.794 165 T HA 0.286 4.634 4.350 -0.002 0.000 0.296 165 T C -2.191 172.512 174.700 0.005 0.000 0.949 165 T CA -0.989 61.105 62.100 -0.009 0.000 1.101 165 T CB 0.619 69.480 68.868 -0.012 0.000 0.905 165 T HN 0.318 nan 8.240 nan 0.000 0.516 166 P HA 0.098 nan 4.420 nan 0.000 0.268 166 P C 1.137 178.431 177.300 -0.010 0.000 1.205 166 P CA -0.178 62.926 63.100 0.007 0.000 0.771 166 P CB 0.487 32.174 31.700 -0.023 0.000 0.858 167 T N -0.033 114.521 114.554 -0.001 0.000 3.043 167 T HA 0.385 4.733 4.350 -0.002 0.000 0.263 167 T C 0.545 175.229 174.700 -0.026 0.000 1.094 167 T CA 0.484 62.577 62.100 -0.012 0.000 1.127 167 T CB -0.035 68.824 68.868 -0.014 0.000 0.905 167 T HN 0.523 nan 8.240 nan 0.000 0.490 168 A N 0.763 123.554 122.820 -0.049 0.000 2.597 168 A HA 0.669 4.988 4.320 -0.002 0.000 0.292 168 A C -1.461 175.905 177.584 -0.364 0.000 1.057 168 A CA -1.071 50.894 52.037 -0.120 0.000 0.674 168 A CB 1.220 20.274 19.000 0.091 0.000 1.278 168 A HN 0.564 nan 8.150 nan 0.000 0.416 169 E N 0.536 120.266 120.200 -0.783 0.000 2.429 169 E HA 0.442 4.791 4.350 -0.002 0.000 0.280 169 E C -1.601 174.257 176.600 -1.236 0.000 1.068 169 E CA -0.915 54.895 56.400 -0.983 0.000 0.837 169 E CB 0.976 30.428 29.700 -0.413 0.000 1.357 169 E HN 0.696 nan 8.360 nan 0.000 0.455 170 D N 0.518 120.410 120.400 -0.848 0.000 2.382 170 D HA 0.226 4.864 4.640 -0.002 0.000 0.240 170 D C -0.191 175.968 176.300 -0.236 0.000 1.146 170 D CA -0.292 53.481 54.000 -0.378 0.000 0.897 170 D CB 1.048 41.790 40.800 -0.097 0.000 1.197 170 D HN 0.580 nan 8.370 nan 0.000 0.432 171 A N 1.091 123.844 122.820 -0.112 0.000 2.451 171 A HA 0.504 4.822 4.320 -0.002 0.000 0.266 171 A C -0.049 177.488 177.584 -0.078 0.000 1.119 171 A CA -0.090 51.931 52.037 -0.026 0.000 0.786 171 A CB -0.247 18.802 19.000 0.080 0.000 1.061 171 A HN 0.794 nan 8.150 nan 0.000 0.503 172 A N 4.492 127.244 122.820 -0.113 0.000 2.408 172 A HA 0.800 5.119 4.320 -0.002 0.000 0.295 172 A C -0.570 176.939 177.584 -0.125 0.000 1.040 172 A CA -0.561 51.227 52.037 -0.416 0.000 0.707 172 A CB 0.988 19.644 19.000 -0.573 0.000 1.235 172 A HN 1.367 nan 8.150 nan 0.000 0.418 173 W N 0.935 122.232 121.300 -0.004 0.000 3.039 173 W HA 0.792 5.443 4.660 -0.015 0.000 0.354 173 W C -2.307 174.337 176.519 0.209 0.000 1.206 173 W CA -1.154 56.245 57.345 0.090 0.000 1.134 173 W CB 1.079 30.551 29.460 0.020 0.000 1.493 173 W HN 0.545 nan 8.180 nan 0.000 0.591 174 L N 2.260 123.747 121.223 0.440 0.000 2.464 174 L HA 0.193 4.532 4.340 -0.002 0.000 0.266 174 L C -0.365 176.708 176.870 0.338 0.000 0.965 174 L CA -0.732 54.275 54.840 0.278 0.000 0.833 174 L CB 2.162 44.273 42.059 0.088 0.000 1.296 174 L HN 0.434 nan 8.230 nan 0.000 0.405 175 D N 2.320 122.921 120.400 0.334 0.000 2.358 175 D HA 0.227 4.866 4.640 -0.002 0.000 0.244 175 D C -2.039 174.295 176.300 0.056 0.000 1.163 175 D CA -1.654 52.463 54.000 0.195 0.000 0.945 175 D CB 0.571 41.481 40.800 0.183 0.000 1.152 175 D HN 0.120 nan 8.370 nan 0.000 0.451 176 P HA -0.240 nan 4.420 nan 0.000 0.217 176 P C 0.945 178.159 177.300 -0.143 0.000 1.158 176 P CA 2.047 65.113 63.100 -0.055 0.000 0.887 176 P CB 0.086 31.757 31.700 -0.048 0.000 0.792 177 K N -0.517 119.773 120.400 -0.182 0.000 2.057 177 K HA -0.132 4.187 4.320 -0.002 0.000 0.206 177 K C 2.134 178.418 176.600 -0.528 0.000 1.050 177 K CA 1.292 57.312 56.287 -0.445 0.000 0.935 177 K CB -0.371 31.944 32.500 -0.308 0.000 0.715 177 K HN 0.257 nan 8.250 nan 0.000 0.439 178 E N 0.841 120.930 120.200 -0.185 0.000 2.058 178 E HA -0.225 4.124 4.350 -0.002 0.000 0.194 178 E C 2.110 178.652 176.600 -0.097 0.000 0.997 178 E CA 1.282 57.638 56.400 -0.074 0.000 0.801 178 E CB -0.178 29.517 29.700 -0.010 0.000 0.746 178 E HN 0.331 nan 8.360 nan 0.000 0.450 179 A N 0.907 123.667 122.820 -0.100 0.000 1.877 179 A HA -0.199 4.119 4.320 -0.002 0.000 0.216 179 A C 2.416 179.932 177.584 -0.114 0.000 1.186 179 A CA 2.045 54.029 52.037 -0.088 0.000 0.620 179 A CB -0.989 17.973 19.000 -0.062 0.000 0.822 179 A HN 0.200 nan 8.150 nan 0.000 0.443 180 T N -0.764 113.681 114.554 -0.181 0.000 2.684 180 T HA -0.172 4.177 4.350 -0.002 0.000 0.267 180 T C 1.781 176.507 174.700 0.045 0.000 1.036 180 T CA 1.923 63.934 62.100 -0.147 0.000 1.148 180 T CB -0.490 68.255 68.868 -0.205 0.000 0.863 180 T HN 0.543 nan 8.240 nan 0.000 0.436 181 Y N 0.754 121.122 120.300 0.113 0.000 2.242 181 Y HA 0.110 4.683 4.550 0.038 0.000 0.291 181 Y C 2.161 178.131 175.900 0.116 0.000 1.137 181 Y CA -0.459 57.743 58.100 0.170 0.000 1.181 181 Y CB -1.172 37.336 38.460 0.080 0.000 0.989 181 Y HN 0.103 nan 8.280 nan 0.000 0.527 182 L N 0.494 121.809 121.223 0.152 0.000 2.141 182 L HA -0.125 4.213 4.340 -0.002 0.000 0.209 182 L C 2.235 179.116 176.870 0.018 0.000 1.094 182 L CA 1.457 56.329 54.840 0.052 0.000 0.763 182 L CB -0.472 41.562 42.059 -0.041 0.000 0.908 182 L HN 0.036 nan 8.230 nan 0.000 0.437 183 R N -1.807 118.665 120.500 -0.046 0.000 2.081 183 R HA -0.201 4.138 4.340 -0.002 0.000 0.235 183 R C 2.139 178.360 176.300 -0.132 0.000 1.131 183 R CA 2.164 58.169 56.100 -0.157 0.000 0.960 183 R CB -0.589 29.524 30.300 -0.312 0.000 0.856 183 R HN 0.452 nan 8.270 nan 0.000 0.436 184 W N 0.604 121.925 121.300 0.037 0.000 2.381 184 W HA -0.109 4.517 4.660 -0.057 0.000 0.301 184 W C 2.016 178.549 176.519 0.024 0.000 1.205 184 W CA -0.006 57.362 57.345 0.038 0.000 1.285 184 W CB -0.055 29.443 29.460 0.063 0.000 1.133 184 W HN -0.005 nan 8.180 nan 0.000 0.521 185 I N 0.456 121.176 120.570 0.250 0.000 2.264 185 I HA -0.259 3.910 4.170 -0.002 0.000 0.248 185 I C 2.430 178.602 176.117 0.092 0.000 1.111 185 I CA 1.702 63.086 61.300 0.140 0.000 1.382 185 I CB -1.802 36.249 38.000 0.084 0.000 1.060 185 I HN -0.027 nan 8.210 nan 0.000 0.418 186 A N 0.423 123.279 122.820 0.060 0.000 2.121 186 A HA -0.059 4.259 4.320 -0.002 0.000 0.218 186 A C 1.698 179.303 177.584 0.034 0.000 1.154 186 A CA 1.340 53.391 52.037 0.023 0.000 0.679 186 A CB -0.563 18.427 19.000 -0.018 0.000 0.795 186 A HN 0.358 nan 8.150 nan 0.000 0.458 187 V N -4.766 115.194 119.914 0.075 0.000 2.982 187 V HA 0.631 4.750 4.120 -0.002 0.000 0.368 187 V C 0.957 177.123 176.094 0.120 0.000 1.350 187 V CA 0.320 62.672 62.300 0.086 0.000 1.251 187 V CB -0.821 31.053 31.823 0.086 0.000 1.284 187 V HN 1.269 nan 8.190 nan 0.000 0.533 188 G N 0.376 109.236 108.800 0.100 0.000 2.199 188 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.254 188 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.254 188 G C 0.298 175.250 174.900 0.087 0.000 0.982 188 G CA 0.239 45.390 45.100 0.084 0.000 0.632 188 G HN 0.563 nan 8.290 nan 0.000 0.529 189 K N 1.781 122.258 120.400 0.129 0.000 2.258 189 K HA 0.483 4.802 4.320 -0.002 0.000 0.264 189 K C 1.181 177.813 176.600 0.053 0.000 1.007 189 K CA 0.570 56.905 56.287 0.080 0.000 0.941 189 K CB 0.599 33.149 32.500 0.084 0.000 0.966 189 K HN 0.584 nan 8.250 nan 0.000 0.480 193 E N 1.047 121.208 120.200 -0.065 0.000 2.153 193 E HA -0.111 4.238 4.350 -0.002 0.000 0.194 193 E C 1.886 178.340 176.600 -0.244 0.000 0.988 193 E CA 1.221 57.538 56.400 -0.139 0.000 0.811 193 E CB 0.154 29.775 29.700 -0.131 0.000 0.746 193 E HN 0.344 nan 8.360 nan 0.000 0.466 194 I N 1.008 121.444 120.570 -0.224 0.000 2.252 194 I HA -0.222 3.947 4.170 -0.002 0.000 0.245 194 I C 2.557 178.524 176.117 -0.249 0.000 1.102 194 I CA 0.717 61.829 61.300 -0.313 0.000 1.385 194 I CB -0.300 37.600 38.000 -0.166 0.000 1.064 194 I HN 0.077 nan 8.210 nan 0.000 0.414 195 A N 0.713 123.426 122.820 -0.179 0.000 1.883 195 A HA -0.250 4.068 4.320 -0.002 0.000 0.217 195 A C 1.989 179.513 177.584 -0.100 0.000 1.186 195 A CA 2.112 54.070 52.037 -0.131 0.000 0.624 195 A CB -0.594 18.378 19.000 -0.047 0.000 0.822 195 A HN 0.339 nan 8.150 nan 0.000 0.444 196 D N -0.684 119.650 120.400 -0.111 0.000 2.097 196 D HA -0.113 4.525 4.640 -0.002 0.000 0.195 196 D C 2.036 178.265 176.300 -0.118 0.000 0.989 196 D CA 1.519 55.460 54.000 -0.099 0.000 0.827 196 D CB -0.606 40.133 40.800 -0.101 0.000 0.966 196 D HN 0.200 nan 8.370 nan 0.000 0.456 197 V N 1.230 121.020 119.914 -0.208 0.000 2.427 197 V HA -0.138 3.981 4.120 -0.002 0.000 0.248 197 V C 1.492 177.530 176.094 -0.094 0.000 1.051 197 V CA 1.594 63.759 62.300 -0.224 0.000 1.048 197 V CB -0.079 31.430 31.823 -0.523 0.000 0.666 197 V HN 0.052 nan 8.190 nan 0.000 0.456 198 E N 0.105 120.273 120.200 -0.054 0.000 2.479 198 E HA 0.202 4.551 4.350 -0.002 0.000 0.193 198 E C 1.418 178.059 176.600 0.068 0.000 1.049 198 E CA 0.644 57.099 56.400 0.092 0.000 0.870 198 E CB -0.094 29.758 29.700 0.253 0.000 0.944 198 E HN 0.702 nan 8.360 nan 0.000 0.492 199 G N 1.742 110.550 108.800 0.012 0.000 2.338 199 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.296 199 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.296 199 G C 0.438 175.352 174.900 0.024 0.000 1.040 199 G CA 0.721 45.829 45.100 0.013 0.000 1.004 199 G HN 0.247 nan 8.290 nan 0.000 0.509 200 V N -4.728 115.192 119.914 0.010 0.000 3.119 200 V HA 0.849 4.967 4.120 -0.002 0.000 0.311 200 V C 0.387 176.472 176.094 -0.015 0.000 1.259 200 V CA -1.843 60.464 62.300 0.011 0.000 1.067 200 V CB 1.420 33.263 31.823 0.034 0.000 1.123 200 V HN 0.261 nan 8.190 nan 0.000 0.463 201 K N -0.223 120.169 120.400 -0.013 0.000 2.185 201 K HA 0.270 4.589 4.320 -0.002 0.000 0.271 201 K C 0.438 177.026 176.600 -0.020 0.000 1.013 201 K CA -0.081 56.208 56.287 0.003 0.000 0.943 201 K CB 0.934 33.443 32.500 0.014 0.000 0.998 201 K HN 0.815 nan 8.250 nan 0.000 0.468 202 Y N 3.039 123.285 120.300 -0.089 0.000 2.207 202 Y HA -0.285 4.268 4.550 0.004 0.000 0.287 202 Y C 1.339 177.179 175.900 -0.099 0.000 1.156 202 Y CA 1.854 59.891 58.100 -0.106 0.000 1.182 202 Y CB -0.025 38.388 38.460 -0.078 0.000 0.979 202 Y HN 0.615 nan 8.280 nan 0.000 0.521 203 N N -0.215 118.437 118.700 -0.080 0.000 2.381 203 N HA -0.130 4.609 4.740 -0.002 0.000 0.182 203 N C 1.892 177.297 175.510 -0.176 0.000 1.025 203 N CA 1.237 54.191 53.050 -0.159 0.000 0.888 203 N CB -0.249 38.240 38.487 0.003 0.000 0.965 203 N HN 0.355 nan 8.380 nan 0.000 0.438 204 S N -0.048 115.563 115.700 -0.148 0.000 2.355 204 S HA -0.019 4.450 4.470 -0.002 0.000 0.222 204 S C 2.170 176.651 174.600 -0.199 0.000 1.031 204 S CA 0.622 58.759 58.200 -0.105 0.000 0.993 204 S CB -0.061 63.109 63.200 -0.050 0.000 0.859 204 S HN 0.072 nan 8.310 nan 0.000 0.453 205 V N 1.926 121.583 119.914 -0.428 0.000 2.358 205 V HA -0.144 3.975 4.120 -0.002 0.000 0.246 205 V C 2.447 178.321 176.094 -0.367 0.000 1.047 205 V CA 1.879 63.811 62.300 -0.613 0.000 1.035 205 V CB -0.635 30.781 31.823 -0.679 0.000 0.658 205 V HN 0.364 nan 8.190 nan 0.000 0.452 206 R N 0.096 120.321 120.500 -0.458 0.000 2.083 206 R HA -0.151 4.188 4.340 -0.002 0.000 0.237 206 R C 2.148 178.334 176.300 -0.190 0.000 1.137 206 R CA 2.008 57.875 56.100 -0.388 0.000 0.951 206 R CB -0.375 29.581 30.300 -0.574 0.000 0.851 206 R HN 0.381 nan 8.270 nan 0.000 0.434 207 V N 1.318 121.146 119.914 -0.144 0.000 2.453 207 V HA -0.163 3.955 4.120 -0.002 0.000 0.247 207 V C 2.254 178.339 176.094 -0.015 0.000 1.048 207 V CA 1.467 63.731 62.300 -0.060 0.000 1.049 207 V CB -0.373 31.429 31.823 -0.035 0.000 0.672 207 V HN 0.252 nan 8.190 nan 0.000 0.457 208 K N 0.042 120.453 120.400 0.017 0.000 2.057 208 K HA -0.042 4.277 4.320 -0.002 0.000 0.207 208 K C 2.053 178.689 176.600 0.059 0.000 1.049 208 K CA 1.159 57.502 56.287 0.094 0.000 0.931 208 K CB -0.530 32.130 32.500 0.267 0.000 0.714 208 K HN 0.277 nan 8.250 nan 0.000 0.440 209 L N 1.132 122.373 121.223 0.029 0.000 2.109 209 L HA -0.083 4.256 4.340 -0.002 0.000 0.207 209 L C 2.477 179.319 176.870 -0.046 0.000 1.086 209 L CA 1.413 56.246 54.840 -0.012 0.000 0.760 209 L CB -0.995 41.052 42.059 -0.020 0.000 0.910 209 L HN 0.305 nan 8.230 nan 0.000 0.437 210 R N -0.409 120.066 120.500 -0.042 0.000 2.148 210 R HA -0.099 4.239 4.340 -0.002 0.000 0.227 210 R C 1.640 177.926 176.300 -0.023 0.000 1.103 210 R CA 0.842 56.921 56.100 -0.035 0.000 0.983 210 R CB -0.278 30.003 30.300 -0.032 0.000 0.874 210 R HN 0.233 nan 8.270 nan 0.000 0.451 211 E N 1.462 121.654 120.200 -0.013 0.000 2.106 211 E HA 0.026 4.375 4.350 -0.002 0.000 0.192 211 E C 1.044 177.638 176.600 -0.009 0.000 0.984 211 E CA 0.950 57.351 56.400 0.002 0.000 0.806 211 E CB -0.130 29.583 29.700 0.022 0.000 0.750 211 E HN 0.473 nan 8.360 nan 0.000 0.458 215 R N -0.020 120.508 120.500 0.047 0.000 2.092 215 R HA 0.035 4.374 4.340 -0.002 0.000 0.231 215 R C 1.254 177.581 176.300 0.045 0.000 1.119 215 R CA 1.723 57.835 56.100 0.019 0.000 0.970 215 R CB -0.096 30.177 30.300 -0.045 0.000 0.864 215 R HN 0.111 nan 8.270 nan 0.000 0.440 216 F N 0.647 120.526 119.950 -0.118 0.000 2.710 216 F HA 0.075 4.609 4.527 0.013 0.000 0.298 216 F C 0.344 176.167 175.800 0.039 0.000 1.137 216 F CA 0.619 58.611 58.000 -0.012 0.000 1.444 216 F CB -0.034 38.893 39.000 -0.122 0.000 1.111 216 F HN 0.093 nan 8.300 nan 0.000 0.580 217 D N 0.528 121.002 120.400 0.123 0.000 2.718 217 D HA -0.150 4.488 4.640 -0.002 0.000 0.242 217 D C -0.704 175.625 176.300 0.048 0.000 1.123 217 D CA 0.694 54.728 54.000 0.057 0.000 0.690 217 D CB -0.943 39.863 40.800 0.009 0.000 1.059 217 D HN 0.134 nan 8.370 nan 0.000 0.429 218 V N -1.810 118.102 119.914 -0.003 0.000 2.864 218 V HA 0.745 4.863 4.120 -0.002 0.000 0.314 218 V C 1.239 177.357 176.094 0.039 0.000 1.073 218 V CA -0.817 61.441 62.300 -0.071 0.000 0.956 218 V CB 2.186 33.781 31.823 -0.381 0.000 1.023 218 V HN 0.012 nan 8.190 nan 0.000 0.435 219 R N 1.646 122.220 120.500 0.123 0.000 2.254 219 R HA 0.250 4.589 4.340 -0.002 0.000 0.195 219 R C 0.765 177.112 176.300 0.078 0.000 0.957 219 R CA 0.990 57.147 56.100 0.095 0.000 1.024 219 R CB 0.124 30.489 30.300 0.109 0.000 0.952 219 R HN 0.955 nan 8.270 nan 0.000 0.484 220 S N -0.739 115.022 115.700 0.102 0.000 2.595 220 S HA 0.418 4.886 4.470 -0.002 0.000 0.281 220 S C 0.605 175.239 174.600 0.056 0.000 1.117 220 S CA -0.952 57.292 58.200 0.073 0.000 0.873 220 S CB 2.796 66.044 63.200 0.079 0.000 1.108 220 S HN -0.246 nan 8.310 nan 0.000 0.477 221 K N 1.003 121.419 120.400 0.027 0.000 2.097 221 K HA -0.023 4.296 4.320 -0.002 0.000 0.206 221 K C 2.246 178.857 176.600 0.020 0.000 1.049 221 K CA 1.498 57.787 56.287 0.004 0.000 0.933 221 K CB -1.009 31.494 32.500 0.005 0.000 0.717 221 K HN 0.782 nan 8.250 nan 0.000 0.442 222 A N 0.609 123.456 122.820 0.044 0.000 1.933 222 A HA -0.220 4.098 4.320 -0.002 0.000 0.218 222 A C 2.075 179.713 177.584 0.090 0.000 1.175 222 A CA 1.700 53.766 52.037 0.048 0.000 0.628 222 A CB -0.736 18.287 19.000 0.038 0.000 0.814 222 A HN 0.487 nan 8.150 nan 0.000 0.444 223 H N -1.468 117.598 119.070 -0.007 0.000 2.363 223 H HA -0.058 4.496 4.556 -0.003 0.000 0.301 223 H C 2.013 177.318 175.328 -0.038 0.000 1.074 223 H CA 1.178 57.227 56.048 0.002 0.000 1.354 223 H CB 0.017 29.797 29.762 0.029 0.000 1.397 223 H HN 0.372 nan 8.280 nan 0.000 0.516 224 L N 0.643 121.864 121.223 -0.005 0.000 2.046 224 L HA -0.147 4.192 4.340 -0.002 0.000 0.208 224 L C 2.203 178.968 176.870 -0.176 0.000 1.077 224 L CA 1.934 56.643 54.840 -0.218 0.000 0.747 224 L CB -0.847 41.045 42.059 -0.278 0.000 0.896 224 L HN 0.233 nan 8.230 nan 0.000 0.432 225 T N -0.088 114.421 114.554 -0.076 0.000 2.746 225 T HA -0.154 4.195 4.350 -0.002 0.000 0.267 225 T C 1.914 176.599 174.700 -0.025 0.000 1.039 225 T CA 1.397 63.464 62.100 -0.055 0.000 1.142 225 T CB -0.555 68.302 68.868 -0.018 0.000 0.866 225 T HN 0.540 nan 8.240 nan 0.000 0.444 226 A N 1.113 123.949 122.820 0.026 0.000 1.877 226 A HA 0.024 4.343 4.320 -0.002 0.000 0.216 226 A C 2.325 179.935 177.584 0.044 0.000 1.186 226 A CA 1.208 53.274 52.037 0.048 0.000 0.620 226 A CB -0.880 18.172 19.000 0.087 0.000 0.822 226 A HN 0.455 nan 8.150 nan 0.000 0.443 227 L N -0.828 120.431 121.223 0.059 0.000 2.046 227 L HA -0.187 4.151 4.340 -0.002 0.000 0.208 227 L C 3.114 180.004 176.870 0.033 0.000 1.077 227 L CA 1.020 55.877 54.840 0.029 0.000 0.747 227 L CB -0.483 41.591 42.059 0.025 0.000 0.896 227 L HN 0.451 nan 8.230 nan 0.000 0.432 228 A N 0.203 123.014 122.820 -0.015 0.000 1.902 228 A HA -0.193 4.125 4.320 -0.002 0.000 0.217 228 A C 2.189 179.766 177.584 -0.012 0.000 1.181 228 A CA 1.622 53.646 52.037 -0.021 0.000 0.623 228 A CB -0.640 18.282 19.000 -0.131 0.000 0.818 228 A HN 0.370 nan 8.150 nan 0.000 0.443 229 I N -1.250 119.308 120.570 -0.021 0.000 2.286 229 I HA -0.190 3.978 4.170 -0.002 0.000 0.245 229 I C 2.615 178.724 176.117 -0.013 0.000 1.104 229 I CA 0.765 62.053 61.300 -0.020 0.000 1.397 229 I CB -0.313 37.675 38.000 -0.020 0.000 1.072 229 I HN 0.177 nan 8.210 nan 0.000 0.417 230 R N 0.890 121.387 120.500 -0.005 0.000 2.127 230 R HA -0.094 4.245 4.340 -0.002 0.000 0.238 230 R C 1.859 178.150 176.300 -0.014 0.000 1.134 230 R CA 1.076 57.172 56.100 -0.007 0.000 0.975 230 R CB -0.522 29.779 30.300 0.002 0.000 0.865 230 R HN 0.288 nan 8.270 nan 0.000 0.447 231 R N 0.869 121.362 120.500 -0.010 0.000 2.334 231 R HA 0.089 4.428 4.340 -0.002 0.000 0.220 231 R C 0.183 176.479 176.300 -0.006 0.000 0.917 231 R CA -0.155 55.936 56.100 -0.015 0.000 1.073 231 R CB 0.127 30.419 30.300 -0.013 0.000 1.056 231 R HN 0.050 nan 8.270 nan 0.000 0.506 232 K N 0.084 120.479 120.400 -0.008 0.000 3.230 232 K HA -0.159 4.160 4.320 -0.002 0.000 0.285 232 K C 0.786 177.385 176.600 -0.002 0.000 1.196 232 K CA 0.519 56.800 56.287 -0.011 0.000 0.838 232 K CB -2.090 30.401 32.500 -0.014 0.000 1.262 232 K HN 0.266 nan 8.250 nan 0.000 0.492 233 L N -0.481 120.747 121.223 0.009 0.000 2.492 233 L HA 0.159 4.497 4.340 -0.002 0.000 0.223 233 L C 1.439 178.304 176.870 -0.010 0.000 1.132 233 L CA 0.729 55.582 54.840 0.022 0.000 0.850 233 L CB -0.051 42.043 42.059 0.059 0.000 0.966 233 L HN 0.157 nan 8.230 nan 0.000 0.454 234 I N 0.000 120.553 120.570 -0.029 0.000 2.984 234 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 234 I CA 0.000 61.269 61.300 -0.052 0.000 1.566 234 I CB 0.000 37.962 38.000 -0.064 0.000 1.214 234 I HN 0.000 nan 8.210 nan 0.000 0.494