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 1fgl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVNPTVFFDI AVDGEPLGRV SFELFADKVP KTAENFRALS TGEKGFGYKG DATA SEQUENCE SCFHRIIPGF MCQGGDFTRH NGTGGKSIYG EKFEDENFIL KHTGPGILSM DATA SEQUENCE ANAGPNTNGS QFFICTAKTE WLDGKHVVFG KVKEGMNIVE AMERFGSRNG DATA SEQUENCE KTSKKITIAD CGQLE 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 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 V N 4.899 124.832 119.914 0.031 0.000 2.610 2 V HA 0.266 nan 4.120 nan 0.000 0.298 2 V C -1.595 174.524 176.094 0.042 0.000 1.067 2 V CA -0.044 62.277 62.300 0.034 0.000 0.894 2 V CB 2.285 34.124 31.823 0.026 0.000 1.015 2 V HN 0.442 8.651 8.190 0.031 0.000 0.432 3 N N 6.828 125.560 118.700 0.054 0.000 2.492 3 N HA 0.272 nan 4.740 nan 0.000 0.262 3 N C -2.143 173.391 175.510 0.041 0.000 1.202 3 N CA -1.744 51.341 53.050 0.059 0.000 0.926 3 N CB 0.584 39.123 38.487 0.087 0.000 1.078 3 N HN 0.230 8.645 8.380 0.058 0.000 0.454 4 P HA -0.065 nan 4.420 nan 0.000 0.266 4 P C -1.336 175.988 177.300 0.041 0.000 1.195 4 P CA -0.053 63.074 63.100 0.044 0.000 0.768 4 P CB 0.541 32.275 31.700 0.056 0.000 0.838 5 T N 3.294 117.883 114.554 0.058 0.000 2.792 5 T HA 0.538 nan 4.350 nan 0.000 0.280 5 T C -1.211 173.564 174.700 0.125 0.000 0.990 5 T CA -0.343 61.798 62.100 0.068 0.000 0.960 5 T CB 1.353 70.250 68.868 0.050 0.000 0.939 5 T HN -0.224 7.942 8.240 0.063 0.111 0.439 6 V N 0.822 120.835 119.914 0.166 0.000 2.960 6 V HA 1.182 nan 4.120 nan 0.000 0.315 6 V C -2.245 173.984 176.094 0.225 0.000 1.087 6 V CA -3.525 58.896 62.300 0.201 0.000 0.982 6 V CB 2.829 34.780 31.823 0.214 0.000 1.039 6 V HN 0.372 8.659 8.190 0.162 0.000 0.437 7 F N -1.898 118.108 119.950 0.093 0.000 2.593 7 F HA 1.041 nan 4.527 nan 0.000 0.320 7 F C -2.462 173.517 175.800 0.298 0.000 1.060 7 F CA -3.381 54.638 58.000 0.031 0.000 0.940 7 F CB 3.523 42.533 39.000 0.016 0.000 1.268 7 F HN 0.375 8.660 8.300 -0.025 0.000 0.475 8 F N -1.011 119.057 119.950 0.198 0.000 2.518 8 F HA 0.468 nan 4.527 nan 0.000 0.323 8 F C -1.432 174.530 175.800 0.270 0.000 1.129 8 F CA -3.100 54.999 58.000 0.166 0.000 0.920 8 F CB 2.526 41.688 39.000 0.271 0.000 1.160 8 F HN 0.568 9.063 8.300 0.325 0.000 0.440 9 D N 4.451 125.122 120.400 0.452 0.000 2.317 9 D HA 0.494 nan 4.640 nan 0.000 0.234 9 D C -1.004 175.425 176.300 0.215 0.000 1.112 9 D CA -0.248 53.940 54.000 0.313 0.000 0.840 9 D CB 1.261 42.237 40.800 0.293 0.000 1.078 9 D HN 0.729 9.215 8.370 0.374 0.108 0.486 10 I N 3.273 123.949 120.570 0.177 0.000 2.428 10 I HA 0.471 nan 4.170 nan 0.000 0.289 10 I C -1.492 174.669 176.117 0.074 0.000 1.019 10 I CA -1.753 59.623 61.300 0.128 0.000 1.351 10 I CB 0.082 38.137 38.000 0.091 0.000 1.412 10 I HN 0.685 8.996 8.210 0.167 0.000 0.513 11 A N 6.819 129.669 122.820 0.051 0.000 2.371 11 A HA 0.693 nan 4.320 nan 0.000 0.311 11 A C -2.196 175.366 177.584 -0.037 0.000 1.068 11 A CA -1.605 50.441 52.037 0.015 0.000 0.744 11 A CB 3.083 22.097 19.000 0.023 0.000 1.239 11 A HN 0.658 8.847 8.150 0.066 0.000 0.435 12 V N 2.458 122.320 119.914 -0.088 0.000 2.357 12 V HA 0.394 nan 4.120 nan 0.000 0.284 12 V C 0.035 176.043 176.094 -0.142 0.000 1.018 12 V CA -1.349 60.827 62.300 -0.206 0.000 0.841 12 V CB 0.901 32.515 31.823 -0.349 0.000 0.991 12 V HN 0.567 8.623 8.190 -0.059 0.098 0.437 13 D N 7.051 127.374 120.400 -0.128 0.000 2.792 13 D HA -0.415 nan 4.640 nan 0.000 0.231 13 D C 0.733 177.010 176.300 -0.039 0.000 1.160 13 D CA 1.950 55.907 54.000 -0.072 0.000 0.697 13 D CB -0.809 39.949 40.800 -0.070 0.000 1.070 13 D HN 1.111 9.280 8.370 -0.160 0.105 0.426 14 G N -5.342 103.440 108.800 -0.030 0.000 2.234 14 G HA2 -0.462 nan 3.960 nan 0.000 0.235 14 G HA3 -0.462 nan 3.960 nan 0.000 0.235 14 G C -0.884 174.013 174.900 -0.007 0.000 0.997 14 G CA -0.027 45.066 45.100 -0.012 0.000 0.623 14 G HN 0.223 8.467 8.290 -0.036 0.025 0.514 15 E N 3.458 123.650 120.200 -0.015 0.000 2.130 15 E HA 0.428 nan 4.350 nan 0.000 0.284 15 E C -1.893 174.709 176.600 0.003 0.000 1.018 15 E CA -3.643 52.755 56.400 -0.003 0.000 0.817 15 E CB 0.251 29.950 29.700 -0.003 0.000 1.078 15 E HN -0.323 7.853 8.360 -0.030 0.166 0.396 16 P HA 0.008 nan 4.420 nan 0.000 0.267 16 P C -1.336 175.981 177.300 0.029 0.000 1.205 16 P CA 0.258 63.375 63.100 0.028 0.000 0.765 16 P CB 0.547 32.268 31.700 0.035 0.000 0.828 17 L N 4.756 126.000 121.223 0.036 0.000 2.265 17 L HA 0.374 nan 4.340 nan 0.000 0.195 17 L C -0.369 176.526 176.870 0.041 0.000 1.083 17 L CA 0.168 55.034 54.840 0.042 0.000 0.798 17 L CB 1.472 43.561 42.059 0.049 0.000 0.989 17 L HN 0.726 8.869 8.230 0.040 0.112 0.472 18 G N -4.308 104.520 108.800 0.048 0.000 2.349 18 G HA2 -0.024 nan 3.960 nan 0.000 0.294 18 G HA3 -0.024 nan 3.960 nan 0.000 0.294 18 G C -3.465 171.470 174.900 0.059 0.000 1.380 18 G CA -0.143 44.980 45.100 0.038 0.000 0.811 18 G HN -0.956 7.370 8.290 0.060 0.000 0.519 19 R N -1.010 119.512 120.500 0.036 0.000 2.460 19 R HA 0.821 nan 4.340 nan 0.000 0.303 19 R C -1.367 174.926 176.300 -0.011 0.000 0.968 19 R CA -0.614 55.520 56.100 0.056 0.000 0.889 19 R CB 2.094 32.396 30.300 0.003 0.000 1.123 19 R HN 0.135 8.409 8.270 0.007 0.000 0.455 20 V N 6.645 126.537 119.914 -0.036 0.000 2.540 20 V HA 0.536 nan 4.120 nan 0.000 0.302 20 V C -1.674 174.118 176.094 -0.503 0.000 1.035 20 V CA -1.253 60.883 62.300 -0.273 0.000 0.873 20 V CB 2.879 34.530 31.823 -0.287 0.000 0.992 20 V HN 0.579 8.818 8.190 0.081 0.000 0.428 21 S N 5.366 120.720 115.700 -0.577 0.000 2.568 21 S HA 0.889 nan 4.470 nan 0.000 0.302 21 S C -1.641 172.507 174.600 -0.754 0.000 1.082 21 S CA -1.427 56.459 58.200 -0.523 0.000 1.009 21 S CB 2.760 65.843 63.200 -0.196 0.000 1.069 21 S HN 0.805 8.838 8.310 -0.462 0.000 0.500 22 F N 0.945 120.806 119.950 -0.149 0.000 2.576 22 F HA 0.628 nan 4.527 nan 0.000 0.313 22 F C -1.592 174.078 175.800 -0.216 0.000 1.078 22 F CA -1.459 56.396 58.000 -0.241 0.000 0.921 22 F CB 3.955 42.731 39.000 -0.373 0.000 1.232 22 F HN 0.938 9.151 8.300 -0.145 0.000 0.459 23 E N 1.512 121.653 120.200 -0.098 0.000 2.197 23 E HA 0.636 nan 4.350 nan 0.000 0.281 23 E C -1.467 174.868 176.600 -0.441 0.000 0.995 23 E CA -1.678 54.615 56.400 -0.179 0.000 0.808 23 E CB 2.668 32.281 29.700 -0.146 0.000 1.093 23 E HN 0.425 8.707 8.360 -0.130 0.000 0.394 24 L N 4.660 125.694 121.223 -0.315 0.000 2.295 24 L HA 0.403 nan 4.340 nan 0.000 0.285 24 L C 0.156 176.867 176.870 -0.264 0.000 1.035 24 L CA -1.559 53.066 54.840 -0.358 0.000 0.806 24 L CB 1.479 43.503 42.059 -0.059 0.000 1.214 24 L HN 0.403 8.545 8.230 -0.148 0.000 0.426 25 F N 3.850 123.812 119.950 0.020 0.000 2.662 25 F HA 0.054 nan 4.527 nan 0.000 0.365 25 F C -0.071 175.756 175.800 0.045 0.000 1.222 25 F CA -2.167 55.845 58.000 0.020 0.000 1.315 25 F CB -2.922 36.075 39.000 -0.005 0.000 1.711 25 F HN 1.022 8.902 8.300 -0.517 0.110 0.651 26 A N 3.605 126.530 122.820 0.175 0.000 2.067 26 A HA -0.266 nan 4.320 nan 0.000 0.219 26 A C 0.680 178.327 177.584 0.105 0.000 1.158 26 A CA 2.603 54.712 52.037 0.120 0.000 0.661 26 A CB -0.670 18.379 19.000 0.082 0.000 0.801 26 A HN 0.118 8.411 8.150 0.145 -0.056 0.452 27 D N -3.313 117.156 120.400 0.115 0.000 2.312 27 D HA -0.148 nan 4.640 nan 0.000 0.211 27 D C 0.981 177.317 176.300 0.059 0.000 0.964 27 D CA 1.552 55.597 54.000 0.075 0.000 0.877 27 D CB 0.005 40.845 40.800 0.066 0.000 0.924 27 D HN -0.318 8.281 8.370 0.152 -0.138 0.515 28 K N -3.176 117.274 120.400 0.084 0.000 2.474 28 K HA 0.234 nan 4.320 nan 0.000 0.202 28 K C -0.040 176.600 176.600 0.066 0.000 1.248 28 K CA 0.404 56.721 56.287 0.051 0.000 0.946 28 K CB 3.346 35.852 32.500 0.009 0.000 1.102 28 K HN -0.660 7.513 8.250 0.138 0.160 0.541 29 V N -0.822 119.160 119.914 0.112 0.000 2.468 29 V HA 0.542 nan 4.120 nan 0.000 0.256 29 V C -2.416 173.731 176.094 0.088 0.000 0.998 29 V CA -3.115 59.246 62.300 0.101 0.000 1.114 29 V CB -1.201 30.722 31.823 0.167 0.000 1.378 29 V HN 0.102 8.381 8.190 0.148 0.000 0.573 30 P HA -0.218 nan 4.420 nan 0.000 0.215 30 P C 1.214 178.536 177.300 0.038 0.000 1.153 30 P CA 3.074 66.202 63.100 0.047 0.000 0.853 30 P CB 0.246 31.963 31.700 0.029 0.000 0.788 31 K N -2.319 118.086 120.400 0.009 0.000 2.103 31 K HA -0.195 nan 4.320 nan 0.000 0.204 31 K C 2.545 179.164 176.600 0.031 0.000 1.052 31 K CA 3.346 59.619 56.287 -0.025 0.000 0.945 31 K CB 0.116 32.508 32.500 -0.180 0.000 0.722 31 K HN -0.230 8.495 8.250 0.003 -0.473 0.443 32 T N 2.039 116.633 114.554 0.067 0.000 2.777 32 T HA -0.219 nan 4.350 nan 0.000 0.266 32 T C 1.700 176.295 174.700 -0.175 0.000 1.040 32 T CA 4.543 66.662 62.100 0.032 0.000 1.141 32 T CB -0.489 68.374 68.868 -0.009 0.000 0.868 32 T HN 0.024 8.678 8.240 0.072 -0.370 0.444 33 A N 0.945 123.743 122.820 -0.036 0.000 1.898 33 A HA -0.235 nan 4.320 nan 0.000 0.216 33 A C 1.619 179.238 177.584 0.059 0.000 1.181 33 A CA 3.294 55.361 52.037 0.051 0.000 0.620 33 A CB -0.801 18.271 19.000 0.119 0.000 0.819 33 A HN 0.111 8.283 8.150 0.036 0.000 0.442 34 E N -1.487 118.738 120.200 0.041 0.000 2.110 34 E HA -0.351 nan 4.350 nan 0.000 0.193 34 E C 1.986 178.554 176.600 -0.053 0.000 0.988 34 E CA 2.381 58.789 56.400 0.014 0.000 0.804 34 E CB -0.279 29.441 29.700 0.033 0.000 0.745 34 E HN -0.190 8.198 8.360 0.047 0.000 0.458 35 N N -0.078 118.579 118.700 -0.072 0.000 2.043 35 N HA -0.301 nan 4.740 nan 0.000 0.193 35 N C 1.887 177.381 175.510 -0.027 0.000 1.037 35 N CA 3.310 56.258 53.050 -0.171 0.000 0.851 35 N CB -0.006 38.412 38.487 -0.115 0.000 1.027 35 N HN -0.524 7.854 8.380 -0.002 0.000 0.422 36 F N 0.799 120.692 119.950 -0.095 0.000 2.171 36 F HA -0.313 nan 4.527 nan 0.000 0.300 36 F C 1.610 177.435 175.800 0.042 0.000 1.090 36 F CA 3.407 61.439 58.000 0.053 0.000 1.293 36 F CB 0.404 39.445 39.000 0.068 0.000 1.013 36 F HN -0.473 7.894 8.300 0.113 0.000 0.486 37 R N -0.343 120.275 120.500 0.196 0.000 2.070 37 R HA -0.488 nan 4.340 nan 0.000 0.233 37 R C 1.955 178.209 176.300 -0.077 0.000 1.137 37 R CA 3.669 59.819 56.100 0.082 0.000 0.945 37 R CB -0.075 30.266 30.300 0.068 0.000 0.845 37 R HN 0.162 8.553 8.270 0.202 0.000 0.430 38 A N -1.356 121.377 122.820 -0.145 0.000 1.972 38 A HA -0.191 nan 4.320 nan 0.000 0.219 38 A C 2.473 179.833 177.584 -0.373 0.000 1.169 38 A CA 2.897 54.787 52.037 -0.246 0.000 0.635 38 A CB -0.739 18.092 19.000 -0.282 0.000 0.810 38 A HN -0.016 8.063 8.150 -0.118 0.000 0.446 39 L N -3.200 117.758 121.223 -0.442 0.000 2.217 39 L HA -0.368 nan 4.340 nan 0.000 0.211 39 L C 2.200 178.723 176.870 -0.578 0.000 1.107 39 L CA 2.720 57.137 54.840 -0.705 0.000 0.783 39 L CB -0.456 40.981 42.059 -1.037 0.000 0.919 39 L HN -0.155 7.865 8.230 -0.350 0.000 0.442 40 S N -0.764 114.754 115.700 -0.302 0.000 2.387 40 S HA -0.290 nan 4.470 nan 0.000 0.226 40 S C 1.084 175.576 174.600 -0.179 0.000 1.026 40 S CA 3.622 61.751 58.200 -0.119 0.000 0.972 40 S CB 0.277 63.447 63.200 -0.049 0.000 0.814 40 S HN -0.070 7.986 8.310 -0.276 0.089 0.477 41 T N -5.675 108.763 114.554 -0.194 0.000 3.014 41 T HA 0.158 nan 4.350 nan 0.000 0.263 41 T C 1.429 176.001 174.700 -0.213 0.000 1.078 41 T CA 0.519 62.517 62.100 -0.171 0.000 1.135 41 T CB 0.961 69.751 68.868 -0.131 0.000 0.895 41 T HN -0.536 7.584 8.240 -0.199 0.000 0.480 42 G N 2.474 111.088 108.800 -0.309 0.000 2.136 42 G HA2 -0.312 nan 3.960 nan 0.000 0.242 42 G HA3 -0.312 nan 3.960 nan 0.000 0.242 42 G C 0.756 175.449 174.900 -0.345 0.000 0.989 42 G CA 0.524 45.398 45.100 -0.377 0.000 0.682 42 G HN 0.014 8.100 8.290 -0.340 0.000 0.522 43 E N -0.265 119.756 120.200 -0.298 0.000 2.401 43 E HA -0.191 nan 4.350 nan 0.000 0.199 43 E C 0.688 177.120 176.600 -0.280 0.000 1.023 43 E CA 1.905 58.162 56.400 -0.238 0.000 0.859 43 E CB -0.404 29.186 29.700 -0.183 0.000 0.780 43 E HN -0.323 7.830 8.360 -0.289 0.034 0.523 44 K N -2.868 117.268 120.400 -0.438 0.000 2.374 44 K HA 0.092 nan 4.320 nan 0.000 0.196 44 K C 0.287 176.621 176.600 -0.444 0.000 1.023 44 K CA -0.871 55.150 56.287 -0.444 0.000 1.103 44 K CB 0.060 32.212 32.500 -0.581 0.000 0.848 44 K HN -0.302 7.575 8.250 -0.554 0.040 0.528 45 G N -0.476 108.052 108.800 -0.453 0.000 2.211 45 G HA2 -0.342 nan 3.960 nan 0.000 0.201 45 G HA3 -0.342 nan 3.960 nan 0.000 0.201 45 G C -1.403 173.408 174.900 -0.149 0.000 0.997 45 G CA 0.043 45.022 45.100 -0.203 0.000 0.652 45 G HN -0.088 7.750 8.290 -0.488 0.159 0.500 46 F N -4.209 115.591 119.950 -0.251 0.000 2.713 46 F HA 0.477 nan 4.527 nan 0.000 0.311 46 F C -2.157 173.242 175.800 -0.669 0.000 1.141 46 F CA -2.628 55.135 58.000 -0.396 0.000 0.939 46 F CB 1.523 40.351 39.000 -0.287 0.000 1.325 46 F HN -0.739 6.815 8.300 -1.244 0.000 0.453 47 G N -2.007 106.218 108.800 -0.959 0.000 2.323 47 G HA2 -0.089 nan 3.960 nan 0.000 0.291 47 G HA3 -0.089 nan 3.960 nan 0.000 0.291 47 G C -1.507 172.892 174.900 -0.835 0.000 1.278 47 G CA 0.280 44.739 45.100 -1.068 0.000 0.860 47 G HN -0.522 7.190 8.290 -0.964 0.000 0.504 48 Y N -1.651 118.388 120.300 -0.435 0.000 2.439 48 Y HA -0.221 nan 4.550 nan 0.000 0.292 48 Y C 0.783 176.538 175.900 -0.243 0.000 1.130 48 Y CA 0.643 58.575 58.100 -0.281 0.000 1.254 48 Y CB 0.750 38.989 38.460 -0.369 0.000 1.000 48 Y HN 0.005 7.928 8.280 -0.595 0.000 0.554 49 K N -0.286 120.055 120.400 -0.098 0.000 2.453 49 K HA -0.391 nan 4.320 nan 0.000 0.280 49 K C 0.768 177.356 176.600 -0.020 0.000 1.045 49 K CA 2.045 58.286 56.287 -0.078 0.000 1.059 49 K CB -0.350 32.096 32.500 -0.090 0.000 0.901 49 K HN -0.440 7.710 8.250 -0.168 0.000 0.475 50 G N 6.008 114.809 108.800 0.003 0.000 2.234 50 G HA2 -0.282 nan 3.960 nan 0.000 0.235 50 G HA3 -0.282 nan 3.960 nan 0.000 0.235 50 G C -0.091 174.866 174.900 0.095 0.000 0.997 50 G CA -0.118 45.008 45.100 0.043 0.000 0.623 50 G HN 0.775 9.053 8.290 -0.021 0.000 0.514 51 S N 1.807 117.587 115.700 0.133 0.000 2.596 51 S HA 0.172 nan 4.470 nan 0.000 0.260 51 S C -0.376 174.312 174.600 0.148 0.000 1.336 51 S CA 0.126 58.456 58.200 0.218 0.000 0.993 51 S CB 1.834 65.189 63.200 0.258 0.000 0.923 51 S HN -0.179 8.116 8.310 0.093 0.071 0.567 52 C N -3.914 115.496 119.300 0.183 0.000 2.630 52 C HA 0.943 nan 4.460 nan 0.000 0.346 52 C C -0.716 174.345 174.990 0.118 0.000 1.245 52 C CA -3.115 56.013 59.018 0.183 0.000 1.804 52 C CB 3.305 31.157 27.740 0.186 0.000 2.279 52 C HN 0.267 8.651 8.230 0.256 0.000 0.498 53 F N 1.161 121.164 119.950 0.088 0.000 2.368 53 F HA 0.189 nan 4.527 nan 0.000 0.362 53 F C 0.235 176.047 175.800 0.019 0.000 1.137 53 F CA -0.343 57.676 58.000 0.031 0.000 1.161 53 F CB -0.077 38.950 39.000 0.045 0.000 1.265 53 F HN 0.024 8.616 8.300 0.487 0.000 0.530 54 H N 1.623 120.751 119.070 0.098 0.000 2.535 54 H HA 0.016 nan 4.556 nan 0.000 0.273 54 H C -0.814 174.569 175.328 0.091 0.000 0.983 54 H CA 0.375 56.474 56.048 0.086 0.000 1.238 54 H CB 1.077 30.864 29.762 0.042 0.000 1.412 54 H HN -0.237 7.999 8.280 -0.073 0.000 0.562 55 R N -0.705 119.580 120.500 -0.358 0.000 2.500 55 R HA 0.443 nan 4.340 nan 0.000 0.299 55 R C -2.836 173.427 176.300 -0.062 0.000 1.038 55 R CA -0.613 55.369 56.100 -0.195 0.000 0.903 55 R CB 2.315 32.414 30.300 -0.335 0.000 1.177 55 R HN -0.705 7.288 8.270 -0.383 0.047 0.455 56 I N 7.430 128.022 120.570 0.037 0.000 2.468 56 I HA 0.559 nan 4.170 nan 0.000 0.285 56 I C -1.969 174.200 176.117 0.088 0.000 1.039 56 I CA -0.767 60.576 61.300 0.072 0.000 1.074 56 I CB 3.364 41.426 38.000 0.104 0.000 1.228 56 I HN 0.589 8.724 8.210 0.053 0.107 0.436 57 I N 6.949 127.584 120.570 0.108 0.000 2.390 57 I HA 0.401 nan 4.170 nan 0.000 0.283 57 I C -2.403 173.814 176.117 0.166 0.000 1.016 57 I CA -3.466 57.931 61.300 0.163 0.000 1.151 57 I CB 2.086 40.261 38.000 0.292 0.000 1.293 57 I HN 0.683 8.943 8.210 0.083 0.000 0.458 58 P HA -0.226 nan 4.420 nan 0.000 0.263 58 P C -0.164 177.216 177.300 0.133 0.000 1.175 58 P CA 1.273 64.430 63.100 0.096 0.000 0.761 58 P CB -0.290 31.444 31.700 0.058 0.000 0.794 59 G N 2.292 111.171 108.800 0.130 0.000 2.184 59 G HA2 -0.420 nan 3.960 nan 0.000 0.264 59 G HA3 -0.420 nan 3.960 nan 0.000 0.264 59 G C -1.024 174.040 174.900 0.274 0.000 0.975 59 G CA 0.650 45.846 45.100 0.159 0.000 0.642 59 G HN 0.515 9.331 8.290 0.102 -0.465 0.536 60 F N 1.327 121.330 119.950 0.089 0.000 2.362 60 F HA 0.533 nan 4.527 nan 0.000 0.264 60 F C -2.175 173.682 175.800 0.095 0.000 0.905 60 F CA -0.170 57.895 58.000 0.108 0.000 1.142 60 F CB 2.244 41.309 39.000 0.108 0.000 1.250 60 F HN -0.253 8.147 8.300 0.272 0.063 0.771 61 M N -7.542 111.936 119.600 -0.203 0.000 2.853 61 M HA 0.320 nan 4.480 nan 0.000 0.273 61 M C -2.891 173.360 176.300 -0.081 0.000 1.128 61 M CA -0.822 54.329 55.300 -0.248 0.000 0.814 61 M CB 2.885 35.113 32.600 -0.619 0.000 1.667 61 M HN -0.280 8.012 8.290 0.004 0.000 0.519 62 C N -0.007 119.327 119.300 0.057 0.000 2.345 62 C HA 0.803 nan 4.460 nan 0.000 0.323 62 C C -1.662 173.490 174.990 0.270 0.000 1.276 62 C CA -0.970 58.148 59.018 0.167 0.000 1.543 62 C CB 1.075 28.908 27.740 0.156 0.000 2.211 62 C HN 0.370 8.665 8.230 0.108 0.000 0.493 63 Q N 4.588 124.469 119.800 0.134 0.000 2.365 63 Q HA 0.874 nan 4.340 nan 0.000 0.269 63 Q C -1.836 173.902 176.000 -0.437 0.000 1.061 63 Q CA -1.673 54.037 55.803 -0.156 0.000 0.816 63 Q CB 4.115 32.712 28.738 -0.237 0.000 1.325 63 Q HN 0.868 9.197 8.270 0.099 0.000 0.446 64 G N 0.648 108.877 108.800 -0.952 0.000 2.731 64 G HA2 0.692 nan 3.960 nan 0.000 0.309 64 G HA3 0.692 nan 3.960 nan 0.000 0.309 64 G C -2.142 172.238 174.900 -0.866 0.000 1.273 64 G CA -0.313 44.195 45.100 -0.988 0.000 0.798 64 G HN 0.376 7.942 8.290 -1.208 0.000 0.509 65 G N -2.546 106.045 108.800 -0.349 0.000 2.176 65 G HA2 -0.420 nan 3.960 nan 0.000 0.232 65 G HA3 -0.420 nan 3.960 nan 0.000 0.232 65 G C -1.158 173.906 174.900 0.273 0.000 0.986 65 G CA 0.157 45.399 45.100 0.237 0.000 0.643 65 G HN -0.070 8.032 8.290 -0.314 0.000 0.522 66 D N 1.779 122.196 120.400 0.028 0.000 2.508 66 D HA 0.034 nan 4.640 nan 0.000 0.224 66 D C 0.065 176.197 176.300 -0.280 0.000 1.171 66 D CA -2.066 51.825 54.000 -0.183 0.000 1.006 66 D CB -1.541 39.072 40.800 -0.311 0.000 1.073 66 D HN -0.155 8.162 8.370 0.013 0.060 0.513 67 F N 1.406 121.278 119.950 -0.129 0.000 2.811 67 F HA 0.193 nan 4.527 nan 0.000 0.301 67 F C -0.409 175.191 175.800 -0.333 0.000 1.151 67 F CA -0.155 57.738 58.000 -0.178 0.000 1.412 67 F CB -0.740 38.277 39.000 0.030 0.000 1.113 67 F HN -0.471 7.626 8.300 -0.275 0.038 0.579 68 T N -2.046 112.104 114.554 -0.674 0.000 3.045 68 T HA 0.076 nan 4.350 nan 0.000 0.239 68 T C 1.902 176.366 174.700 -0.393 0.000 1.008 68 T CA 1.242 63.094 62.100 -0.414 0.000 1.143 68 T CB 0.608 69.232 68.868 -0.407 0.000 0.894 68 T HN -0.513 7.410 8.240 -0.755 -0.137 0.451 69 R N -1.192 119.043 120.500 -0.442 0.000 2.254 69 R HA 0.211 nan 4.340 nan 0.000 0.193 69 R C -0.426 175.767 176.300 -0.178 0.000 0.929 69 R CA -1.435 54.525 56.100 -0.233 0.000 1.038 69 R CB 0.412 30.597 30.300 -0.192 0.000 1.009 69 R HN 0.058 8.395 8.270 -0.487 -0.359 0.512 70 H N -3.698 115.299 119.070 -0.122 0.000 2.899 70 H HA -0.305 nan 4.556 nan 0.000 0.282 70 H C -0.695 174.537 175.328 -0.160 0.000 1.198 70 H CA 1.167 57.160 56.048 -0.092 0.000 1.140 70 H CB -2.160 27.593 29.762 -0.017 0.000 1.317 70 H HN -0.329 7.869 8.280 -0.623 -0.292 0.375 71 N N -5.665 112.850 118.700 -0.309 0.000 1.997 71 N HA 0.018 nan 4.740 nan 0.000 0.225 71 N C 0.223 175.383 175.510 -0.583 0.000 1.383 71 N CA -0.306 52.538 53.050 -0.343 0.000 0.770 71 N CB 2.155 40.577 38.487 -0.109 0.000 1.178 71 N HN -0.442 7.989 8.380 -0.359 -0.267 0.515 72 G N -0.724 107.583 108.800 -0.821 0.000 2.195 72 G HA2 -0.215 nan 3.960 nan 0.000 0.224 72 G HA3 -0.215 nan 3.960 nan 0.000 0.224 72 G C 0.275 175.060 174.900 -0.191 0.000 0.990 72 G CA 0.821 45.656 45.100 -0.443 0.000 0.639 72 G HN 0.203 8.350 8.290 -0.755 -0.309 0.514 73 T N -3.162 111.275 114.554 -0.196 0.000 3.040 73 T HA 0.167 nan 4.350 nan 0.000 0.252 73 T C 0.716 175.329 174.700 -0.146 0.000 1.064 73 T CA 0.253 62.277 62.100 -0.126 0.000 1.110 73 T CB 1.390 70.200 68.868 -0.097 0.000 0.921 73 T HN -0.094 8.315 8.240 -0.247 -0.317 0.480 74 G N 1.545 110.218 108.800 -0.211 0.000 2.773 74 G HA2 0.412 nan 3.960 nan 0.000 0.186 74 G HA3 0.412 nan 3.960 nan 0.000 0.186 74 G C -0.874 173.855 174.900 -0.285 0.000 1.411 74 G CA -1.474 43.478 45.100 -0.248 0.000 1.054 74 G HN -0.487 8.096 8.290 -0.253 -0.444 0.579 75 G N -0.422 108.105 108.800 -0.455 0.000 2.662 75 G HA2 -0.311 nan 3.960 nan 0.000 0.686 75 G HA3 -0.311 nan 3.960 nan 0.000 0.686 75 G C -2.510 172.178 174.900 -0.353 0.000 1.271 75 G CA -0.489 44.271 45.100 -0.568 0.000 0.816 75 G HN 0.006 7.993 8.290 -0.506 0.000 0.608 76 K N -1.970 118.282 120.400 -0.246 0.000 2.587 76 K HA 0.392 nan 4.320 nan 0.000 0.276 76 K C -1.635 175.064 176.600 0.166 0.000 0.956 76 K CA -1.340 54.918 56.287 -0.048 0.000 0.857 76 K CB 3.390 35.795 32.500 -0.158 0.000 1.431 76 K HN -0.433 7.665 8.250 -0.254 0.000 0.420 77 S N -0.250 115.576 115.700 0.211 0.000 2.713 77 S HA 0.475 nan 4.470 nan 0.000 0.277 77 S C 1.434 176.115 174.600 0.136 0.000 1.168 77 S CA -0.701 57.646 58.200 0.244 0.000 0.994 77 S CB 3.059 66.507 63.200 0.414 0.000 1.054 77 S HN 0.405 8.824 8.310 0.183 0.000 0.555 78 I N -6.171 114.323 120.570 -0.126 0.000 3.111 78 I HA -0.018 nan 4.170 nan 0.000 0.272 78 I C 0.181 176.114 176.117 -0.307 0.000 1.268 78 I CA 2.230 63.410 61.300 -0.200 0.000 1.467 78 I CB -0.037 37.665 38.000 -0.496 0.000 1.087 78 I HN 0.527 8.950 8.210 -0.275 -0.377 0.467 79 Y N -0.463 119.817 120.300 -0.033 0.000 2.503 79 Y HA 0.155 nan 4.550 nan 0.000 0.278 79 Y C 0.522 176.434 175.900 0.019 0.000 1.111 79 Y CA 0.276 58.343 58.100 -0.055 0.000 1.270 79 Y CB 0.716 39.069 38.460 -0.179 0.000 1.063 79 Y HN -0.380 7.681 8.280 -0.255 0.066 0.548 80 G N -2.537 106.366 108.800 0.171 0.000 2.356 80 G HA2 -0.152 nan 3.960 nan 0.000 0.288 80 G HA3 -0.152 nan 3.960 nan 0.000 0.288 80 G C -1.354 173.615 174.900 0.116 0.000 1.302 80 G CA -0.193 44.976 45.100 0.115 0.000 0.887 80 G HN -0.843 7.438 8.290 0.159 0.104 0.521 81 E N -0.730 119.509 120.200 0.066 0.000 2.150 81 E HA -0.195 nan 4.350 nan 0.000 0.193 81 E C -0.554 176.106 176.600 0.100 0.000 0.985 81 E CA 1.637 58.061 56.400 0.040 0.000 0.814 81 E CB 0.201 29.898 29.700 -0.005 0.000 0.752 81 E HN 0.344 8.730 8.360 0.044 0.000 0.466 82 K N -5.015 115.470 120.400 0.142 0.000 2.508 82 K HA 0.378 nan 4.320 nan 0.000 0.260 82 K C -0.821 175.932 176.600 0.255 0.000 0.949 82 K CA -1.687 54.691 56.287 0.150 0.000 0.834 82 K CB 3.852 36.382 32.500 0.050 0.000 1.365 82 K HN -0.587 7.727 8.250 0.138 0.019 0.437 83 F N -1.363 118.628 119.950 0.068 0.000 2.643 83 F HA 0.387 nan 4.527 nan 0.000 0.314 83 F C -2.358 173.443 175.800 0.002 0.000 1.096 83 F CA -2.243 55.772 58.000 0.026 0.000 0.953 83 F CB 2.625 41.635 39.000 0.017 0.000 1.345 83 F HN 0.523 8.784 8.300 -0.064 0.000 0.468 84 E N -2.232 117.995 120.200 0.045 0.000 2.374 84 E HA -0.091 nan 4.350 nan 0.000 0.260 84 E C -0.985 175.531 176.600 -0.139 0.000 1.101 84 E CA -0.862 55.505 56.400 -0.054 0.000 0.907 84 E CB 0.527 30.232 29.700 0.008 0.000 1.014 84 E HN -0.036 8.449 8.360 0.208 0.000 0.427 85 D N 2.066 122.380 120.400 -0.144 0.000 2.382 85 D HA -0.062 nan 4.640 nan 0.000 0.259 85 D C -0.363 175.789 176.300 -0.246 0.000 1.224 85 D CA 1.294 55.151 54.000 -0.239 0.000 0.894 85 D CB 0.128 40.820 40.800 -0.181 0.000 1.127 85 D HN -0.312 8.300 8.370 -0.079 -0.290 0.487 86 E N 5.769 125.830 120.200 -0.231 0.000 2.033 86 E HA -0.273 nan 4.350 nan 0.000 0.189 86 E C -1.010 175.463 176.600 -0.211 0.000 0.979 86 E CA 1.896 58.212 56.400 -0.141 0.000 0.802 86 E CB 0.725 30.399 29.700 -0.044 0.000 0.763 86 E HN 0.671 8.894 8.360 -0.228 0.000 0.449 87 N N -5.904 112.578 118.700 -0.363 0.000 3.227 87 N HA -0.054 nan 4.740 nan 0.000 0.241 87 N C -1.709 173.491 175.510 -0.517 0.000 1.480 87 N CA -0.293 52.563 53.050 -0.324 0.000 0.886 87 N CB 0.950 39.380 38.487 -0.095 0.000 1.406 87 N HN -0.612 7.513 8.380 -0.426 0.000 0.514 88 F N -3.344 116.635 119.950 0.049 0.000 2.841 88 F HA 0.402 nan 4.527 nan 0.000 0.358 88 F C -0.196 175.627 175.800 0.037 0.000 1.261 88 F CA -1.097 56.937 58.000 0.056 0.000 1.233 88 F CB -0.001 39.037 39.000 0.063 0.000 1.008 88 F HN 0.280 8.649 8.300 0.115 0.000 0.507 89 I N -0.757 119.882 120.570 0.115 0.000 2.252 89 I HA -0.312 nan 4.170 nan 0.000 0.245 89 I C 0.187 176.330 176.117 0.043 0.000 1.102 89 I CA 3.109 64.449 61.300 0.067 0.000 1.385 89 I CB 0.201 38.212 38.000 0.019 0.000 1.064 89 I HN -0.457 8.080 8.210 0.055 -0.294 0.414 90 L N -2.182 119.057 121.223 0.027 0.000 2.357 90 L HA 0.083 nan 4.340 nan 0.000 0.273 90 L C -0.980 175.885 176.870 -0.009 0.000 1.080 90 L CA -0.597 54.227 54.840 -0.026 0.000 0.803 90 L CB 0.439 42.459 42.059 -0.066 0.000 1.174 90 L HN -0.201 8.055 8.230 0.044 0.000 0.443 91 K N -0.849 119.534 120.400 -0.028 0.000 2.245 91 K HA 0.267 nan 4.320 nan 0.000 0.234 91 K C -0.509 176.046 176.600 -0.076 0.000 1.021 91 K CA -1.860 54.436 56.287 0.016 0.000 0.898 91 K CB 2.188 34.723 32.500 0.059 0.000 1.163 91 K HN 0.032 8.254 8.250 -0.045 0.000 0.459 92 H N 1.495 120.571 119.070 0.009 0.000 2.726 92 H HA 0.216 nan 4.556 nan 0.000 0.244 92 H C 0.444 175.760 175.328 -0.019 0.000 1.669 92 H CA -0.448 55.589 56.048 -0.018 0.000 1.293 92 H CB -1.666 28.073 29.762 -0.038 0.000 1.640 92 H HN 0.347 9.097 8.280 0.279 -0.304 0.553 93 T N -2.156 112.425 114.554 0.045 0.000 3.113 93 T HA 0.084 nan 4.350 nan 0.000 0.256 93 T C -0.116 174.608 174.700 0.040 0.000 1.131 93 T CA 0.142 62.265 62.100 0.038 0.000 1.074 93 T CB 0.104 68.980 68.868 0.013 0.000 0.944 93 T HN -0.062 8.157 8.240 -0.000 0.021 0.516 94 G N 0.517 109.342 108.800 0.042 0.000 2.315 94 G HA2 0.042 nan 3.960 nan 0.000 0.294 94 G HA3 0.042 nan 3.960 nan 0.000 0.294 94 G C -3.634 171.291 174.900 0.041 0.000 1.300 94 G CA -0.409 44.717 45.100 0.044 0.000 0.843 94 G HN -0.712 7.558 8.290 0.043 0.046 0.527 95 P HA -0.119 nan 4.420 nan 0.000 0.266 95 P C -0.313 177.003 177.300 0.026 0.000 1.195 95 P CA 0.280 63.404 63.100 0.041 0.000 0.768 95 P CB -0.217 31.507 31.700 0.040 0.000 0.838 96 G N 2.542 111.358 108.800 0.026 0.000 2.199 96 G HA2 -0.373 nan 3.960 nan 0.000 0.254 96 G HA3 -0.373 nan 3.960 nan 0.000 0.254 96 G C -0.100 174.788 174.900 -0.021 0.000 0.982 96 G CA -0.033 45.077 45.100 0.017 0.000 0.632 96 G HN 0.774 9.087 8.290 0.038 0.000 0.529 97 I N 2.531 123.071 120.570 -0.050 0.000 2.618 97 I HA -0.003 nan 4.170 nan 0.000 0.284 97 I C -1.457 174.495 176.117 -0.274 0.000 1.146 97 I CA -0.416 60.797 61.300 -0.144 0.000 1.425 97 I CB -0.907 37.016 38.000 -0.128 0.000 1.383 97 I HN -0.691 7.444 8.210 -0.018 0.064 0.562 98 L N 8.633 129.569 121.223 -0.479 0.000 2.296 98 L HA 0.662 nan 4.340 nan 0.000 0.286 98 L C -2.172 174.100 176.870 -0.997 0.000 1.023 98 L CA -1.098 53.282 54.840 -0.767 0.000 0.812 98 L CB 2.369 43.772 42.059 -1.093 0.000 1.223 98 L HN 0.170 8.031 8.230 -0.464 0.091 0.421 99 S N 4.886 120.057 115.700 -0.881 0.000 2.588 99 S HA 0.664 nan 4.470 nan 0.000 0.275 99 S C -1.782 172.695 174.600 -0.206 0.000 1.130 99 S CA -1.730 56.096 58.200 -0.624 0.000 0.855 99 S CB 2.433 65.123 63.200 -0.850 0.000 1.116 99 S HN 0.556 8.361 8.310 -0.841 0.000 0.472 100 M N 2.688 122.465 119.600 0.295 0.000 2.184 100 M HA 0.107 nan 4.480 nan 0.000 0.351 100 M C -1.080 175.565 176.300 0.575 0.000 1.395 100 M CA -2.334 53.220 55.300 0.424 0.000 1.117 100 M CB -0.843 31.941 32.600 0.308 0.000 1.708 100 M HN 0.256 8.760 8.290 0.357 0.000 0.468 101 A N 4.702 127.856 122.820 0.557 0.000 2.371 101 A HA 0.020 nan 4.320 nan 0.000 0.257 101 A C -2.568 175.251 177.584 0.391 0.000 1.089 101 A CA 0.110 52.468 52.037 0.535 0.000 0.794 101 A CB 0.718 19.917 19.000 0.332 0.000 1.029 101 A HN -0.034 8.284 8.150 0.461 0.108 0.488 102 N N -2.575 116.345 118.700 0.366 0.000 3.020 102 N HA 0.135 nan 4.740 nan 0.000 0.248 102 N C -1.624 173.976 175.510 0.150 0.000 1.480 102 N CA -0.392 52.774 53.050 0.194 0.000 0.874 102 N CB 2.431 40.993 38.487 0.124 0.000 1.433 102 N HN -0.577 8.064 8.380 0.434 0.000 0.530 103 A N -1.580 121.286 122.820 0.077 0.000 2.793 103 A HA 0.380 nan 4.320 nan 0.000 0.301 103 A C -0.980 176.624 177.584 0.033 0.000 1.172 103 A CA -0.493 51.578 52.037 0.057 0.000 0.973 103 A CB 0.044 19.066 19.000 0.037 0.000 1.164 103 A HN 0.364 8.546 8.150 0.053 0.000 0.542 104 G N -1.091 107.721 108.800 0.021 0.000 2.353 104 G HA2 -0.172 nan 3.960 nan 0.000 0.615 104 G HA3 -0.172 nan 3.960 nan 0.000 0.615 104 G C -3.438 171.459 174.900 -0.006 0.000 1.280 104 G CA -0.415 44.685 45.100 0.000 0.000 1.000 104 G HN -0.492 8.022 8.290 0.024 -0.209 0.516 105 P HA -0.254 nan 4.420 nan 0.000 0.264 105 P C -1.047 176.262 177.300 0.015 0.000 1.183 105 P CA 0.790 63.907 63.100 0.029 0.000 0.763 105 P CB -0.243 31.477 31.700 0.032 0.000 0.807 106 N N 0.642 119.347 118.700 0.009 0.000 2.740 106 N HA -0.447 nan 4.740 nan 0.000 0.248 106 N C -0.523 174.952 175.510 -0.058 0.000 1.062 106 N CA 1.311 54.339 53.050 -0.035 0.000 0.704 106 N CB -1.576 36.907 38.487 -0.005 0.000 0.968 106 N HN 0.384 9.159 8.380 0.039 -0.372 0.547 107 T N -7.556 106.957 114.554 -0.069 0.000 3.355 107 T HA 0.142 nan 4.350 nan 0.000 0.276 107 T C -0.665 173.979 174.700 -0.094 0.000 1.003 107 T CA -1.382 60.685 62.100 -0.055 0.000 0.943 107 T CB 0.520 69.382 68.868 -0.011 0.000 1.158 107 T HN -0.374 7.830 8.240 -0.060 0.000 0.513 108 N N 2.516 121.056 118.700 -0.266 0.000 2.483 108 N HA -0.057 nan 4.740 nan 0.000 0.264 108 N C -0.167 175.238 175.510 -0.176 0.000 1.197 108 N CA 1.493 54.308 53.050 -0.392 0.000 0.927 108 N CB 0.939 38.749 38.487 -1.128 0.000 1.065 108 N HN -0.567 7.548 8.380 -0.339 0.061 0.461 109 G N 1.670 110.510 108.800 0.066 0.000 2.890 109 G HA2 0.352 nan 3.960 nan 0.000 0.199 109 G HA3 0.352 nan 3.960 nan 0.000 0.199 109 G C -1.638 173.457 174.900 0.324 0.000 1.729 109 G CA 0.208 45.433 45.100 0.208 0.000 0.767 109 G HN 0.446 8.785 8.290 0.081 0.000 0.804 110 S N -1.557 114.314 115.700 0.285 0.000 2.604 110 S HA 0.044 nan 4.470 nan 0.000 0.235 110 S C 0.377 175.333 174.600 0.592 0.000 1.043 110 S CA -0.084 58.396 58.200 0.467 0.000 0.997 110 S CB 1.549 65.042 63.200 0.488 0.000 0.956 110 S HN 0.172 8.585 8.310 0.172 0.000 0.535 111 Q N 1.241 121.248 119.800 0.346 0.000 2.373 111 Q HA 0.378 nan 4.340 nan 0.000 0.255 111 Q C -0.598 175.603 176.000 0.335 0.000 0.980 111 Q CA 0.519 56.464 55.803 0.236 0.000 0.882 111 Q CB 1.385 30.197 28.738 0.122 0.000 1.249 111 Q HN -0.414 8.001 8.270 0.241 0.000 0.438 112 F N -1.870 118.261 119.950 0.300 0.000 2.685 112 F HA 0.974 nan 4.527 nan 0.000 0.315 112 F C -2.661 173.312 175.800 0.289 0.000 1.126 112 F CA -2.244 55.937 58.000 0.301 0.000 0.950 112 F CB 3.565 42.784 39.000 0.365 0.000 1.360 112 F HN 0.349 8.280 8.300 -0.615 0.000 0.469 113 F N -5.794 114.220 119.950 0.106 0.000 2.626 113 F HA 0.871 nan 4.527 nan 0.000 0.311 113 F C -2.557 173.318 175.800 0.124 0.000 1.088 113 F CA -2.224 55.783 58.000 0.011 0.000 0.949 113 F CB 3.394 42.301 39.000 -0.154 0.000 1.322 113 F HN 0.620 8.895 8.300 -0.043 0.000 0.461 114 I N -0.355 120.392 120.570 0.295 0.000 2.382 114 I HA 0.460 nan 4.170 nan 0.000 0.285 114 I C -0.421 175.781 176.117 0.141 0.000 1.007 114 I CA -1.742 59.654 61.300 0.160 0.000 1.142 114 I CB 1.372 39.541 38.000 0.282 0.000 1.289 114 I HN 0.611 8.936 8.210 0.367 0.105 0.453 115 C N 9.400 128.754 119.300 0.089 0.000 2.637 115 C HA 0.061 nan 4.460 nan 0.000 0.418 115 C C 1.233 176.260 174.990 0.062 0.000 1.319 115 C CA 0.487 59.553 59.018 0.081 0.000 1.949 115 C CB -0.840 26.956 27.740 0.093 0.000 2.639 115 C HN 0.775 9.009 8.230 0.007 0.000 0.594 116 T N -2.029 112.563 114.554 0.063 0.000 3.176 116 T HA 0.253 nan 4.350 nan 0.000 0.263 116 T C -1.053 173.703 174.700 0.094 0.000 1.021 116 T CA -0.625 61.518 62.100 0.073 0.000 0.905 116 T CB -0.281 68.630 68.868 0.072 0.000 1.057 116 T HN 0.683 8.826 8.240 0.046 0.125 0.558 117 A N 0.525 123.409 122.820 0.108 0.000 2.586 117 A HA 0.184 nan 4.320 nan 0.000 0.290 117 A C -2.625 175.019 177.584 0.100 0.000 1.086 117 A CA -0.803 51.308 52.037 0.124 0.000 0.665 117 A CB 2.187 21.303 19.000 0.193 0.000 1.279 117 A HN -0.710 7.431 8.150 0.098 0.067 0.423 118 K N -0.333 120.123 120.400 0.094 0.000 2.379 118 K HA -0.085 nan 4.320 nan 0.000 0.284 118 K C -0.420 176.191 176.600 0.017 0.000 1.044 118 K CA 0.675 57.002 56.287 0.068 0.000 0.974 118 K CB 0.133 32.681 32.500 0.080 0.000 0.962 118 K HN 0.088 8.400 8.250 0.102 0.000 0.474 119 T N 4.894 119.367 114.554 -0.135 0.000 3.401 119 T HA 0.336 nan 4.350 nan 0.000 0.341 119 T C 0.775 175.141 174.700 -0.557 0.000 1.674 119 T CA -1.615 60.078 62.100 -0.678 0.000 1.600 119 T CB -0.131 68.273 68.868 -0.774 0.000 0.974 119 T HN 0.126 8.342 8.240 -0.040 0.000 0.672 120 E N 4.775 124.895 120.200 -0.133 0.000 2.160 120 E HA -0.287 nan 4.350 nan 0.000 0.195 120 E C 0.587 177.216 176.600 0.048 0.000 0.991 120 E CA 3.229 59.647 56.400 0.029 0.000 0.810 120 E CB -0.530 29.254 29.700 0.139 0.000 0.742 120 E HN 0.608 8.980 8.360 0.020 0.000 0.466 121 W N -3.454 117.863 121.300 0.027 0.000 2.538 121 W HA -0.139 nan 4.660 nan 0.000 0.254 121 W C 0.308 176.832 176.519 0.009 0.000 1.249 121 W CA 1.024 58.373 57.345 0.007 0.000 1.253 121 W CB -0.577 28.875 29.460 -0.013 0.000 1.130 121 W HN -0.361 8.166 8.180 0.579 0.000 0.618 122 L N -1.992 119.002 121.223 -0.383 0.000 2.585 122 L HA 0.129 nan 4.340 nan 0.000 0.226 122 L C -0.110 176.686 176.870 -0.124 0.000 1.113 122 L CA -0.340 54.320 54.840 -0.300 0.000 0.876 122 L CB -0.398 41.214 42.059 -0.745 0.000 1.072 122 L HN -0.512 7.292 8.230 -0.596 0.069 0.468 123 D N 0.670 121.065 120.400 -0.008 0.000 2.424 123 D HA -0.129 nan 4.640 nan 0.000 0.244 123 D C 1.153 177.454 176.300 0.002 0.000 1.134 123 D CA 2.218 56.315 54.000 0.161 0.000 0.881 123 D CB -0.251 40.636 40.800 0.146 0.000 1.191 123 D HN -0.292 7.891 8.370 -0.039 0.163 0.445 124 G N 3.039 111.787 108.800 -0.087 0.000 2.179 124 G HA2 -0.434 nan 3.960 nan 0.000 0.260 124 G HA3 -0.434 nan 3.960 nan 0.000 0.260 124 G C -0.198 174.098 174.900 -1.008 0.000 0.977 124 G CA 0.701 45.387 45.100 -0.690 0.000 0.641 124 G HN 0.565 8.949 8.290 0.156 0.000 0.533 125 K N -2.318 117.868 120.400 -0.357 0.000 2.474 125 K HA 0.121 nan 4.320 nan 0.000 0.204 125 K C -0.767 175.779 176.600 -0.090 0.000 1.220 125 K CA 0.295 56.440 56.287 -0.238 0.000 0.966 125 K CB 2.582 34.988 32.500 -0.157 0.000 1.049 125 K HN -0.515 7.622 8.250 -0.062 0.075 0.554 126 H N -0.860 118.483 119.070 0.457 0.000 2.667 126 H HA 0.128 nan 4.556 nan 0.000 0.353 126 H C -1.602 174.073 175.328 0.578 0.000 1.072 126 H CA -0.774 55.596 56.048 0.536 0.000 1.214 126 H CB 2.894 33.015 29.762 0.597 0.000 1.600 126 H HN -0.624 7.961 8.280 0.508 0.000 0.527 127 V N 4.888 125.072 119.914 0.449 0.000 2.427 127 V HA -0.047 nan 4.120 nan 0.000 0.268 127 V C -0.727 175.506 176.094 0.232 0.000 1.046 127 V CA -0.027 62.406 62.300 0.223 0.000 0.970 127 V CB -0.018 31.799 31.823 -0.009 0.000 1.001 127 V HN 0.500 8.917 8.190 0.378 0.000 0.476 128 V N 7.611 127.574 119.914 0.081 0.000 2.530 128 V HA 0.257 nan 4.120 nan 0.000 0.282 128 V C -0.199 175.955 176.094 0.100 0.000 1.048 128 V CA 0.801 63.044 62.300 -0.096 0.000 0.997 128 V CB -0.341 31.327 31.823 -0.258 0.000 0.987 128 V HN 0.478 8.727 8.190 0.099 0.000 0.477 129 F N 1.751 121.649 119.950 -0.087 0.000 2.899 129 F HA 0.527 nan 4.527 nan 0.000 0.337 129 F C -1.828 173.810 175.800 -0.270 0.000 1.129 129 F CA -1.520 56.456 58.000 -0.040 0.000 1.128 129 F CB 2.312 41.255 39.000 -0.095 0.000 1.154 129 F HN 0.614 8.525 8.300 -0.647 0.000 0.531 130 G N -0.867 107.399 108.800 -0.891 0.000 2.548 130 G HA2 0.523 nan 3.960 nan 0.000 0.301 130 G HA3 0.523 nan 3.960 nan 0.000 0.301 130 G C -3.198 171.250 174.900 -0.753 0.000 1.349 130 G CA 0.462 44.814 45.100 -1.247 0.000 0.792 130 G HN -0.658 7.191 8.290 -0.736 0.000 0.481 131 K N -4.164 115.903 120.400 -0.555 0.000 2.568 131 K HA 0.608 nan 4.320 nan 0.000 0.273 131 K C -1.341 175.230 176.600 -0.047 0.000 0.951 131 K CA -1.330 54.851 56.287 -0.176 0.000 0.854 131 K CB 3.954 36.469 32.500 0.025 0.000 1.424 131 K HN 0.108 7.978 8.250 -0.633 0.000 0.427 132 V N 2.432 122.359 119.914 0.022 0.000 2.521 132 V HA -0.131 nan 4.120 nan 0.000 0.286 132 V C -0.284 175.760 176.094 -0.083 0.000 1.034 132 V CA 1.371 63.639 62.300 -0.054 0.000 1.045 132 V CB -0.944 30.847 31.823 -0.055 0.000 0.974 132 V HN 0.390 8.588 8.190 0.014 0.000 0.480 133 K N 8.467 128.785 120.400 -0.137 0.000 2.141 133 K HA 0.034 nan 4.320 nan 0.000 0.202 133 K C 0.102 176.641 176.600 -0.103 0.000 1.045 133 K CA 1.182 57.412 56.287 -0.096 0.000 0.971 133 K CB 1.194 33.638 32.500 -0.094 0.000 0.795 133 K HN 0.972 8.975 8.250 -0.220 0.115 0.459 134 E N -1.926 118.185 120.200 -0.148 0.000 2.412 134 E HA 0.088 nan 4.350 nan 0.000 0.279 134 E C -1.407 175.105 176.600 -0.147 0.000 0.984 134 E CA -0.064 56.266 56.400 -0.116 0.000 0.788 134 E CB 2.847 32.493 29.700 -0.089 0.000 1.277 134 E HN -0.575 7.655 8.360 -0.216 0.000 0.455 135 G N 2.270 111.010 108.800 -0.101 0.000 2.131 135 G HA2 -0.284 nan 3.960 nan 0.000 0.201 135 G HA3 -0.284 nan 3.960 nan 0.000 0.201 135 G C -0.093 174.764 174.900 -0.072 0.000 1.000 135 G CA 0.476 45.522 45.100 -0.090 0.000 0.680 135 G HN 0.546 8.790 8.290 -0.076 0.000 0.514 136 M N 0.403 119.969 119.600 -0.056 0.000 2.229 136 M HA -0.218 nan 4.480 nan 0.000 0.264 136 M C 0.383 176.673 176.300 -0.016 0.000 1.063 136 M CA 1.397 56.678 55.300 -0.031 0.000 1.114 136 M CB -0.693 31.895 32.600 -0.022 0.000 1.387 136 M HN -0.006 8.251 8.290 -0.056 0.000 0.420 137 N N -1.778 116.911 118.700 -0.018 0.000 2.223 137 N HA -0.272 nan 4.740 nan 0.000 0.185 137 N C 2.128 177.636 175.510 -0.003 0.000 1.016 137 N CA 3.002 56.046 53.050 -0.009 0.000 0.863 137 N CB -1.392 37.089 38.487 -0.010 0.000 0.983 137 N HN 0.490 8.847 8.380 -0.024 0.008 0.429 138 I N -0.250 120.316 120.570 -0.006 0.000 2.406 138 I HA -0.221 nan 4.170 nan 0.000 0.249 138 I C 1.673 177.793 176.117 0.005 0.000 1.122 138 I CA 1.815 63.119 61.300 0.006 0.000 1.431 138 I CB -0.966 37.035 38.000 0.001 0.000 1.087 138 I HN -0.391 7.649 8.210 -0.019 0.158 0.424 139 V N 0.971 120.881 119.914 -0.006 0.000 2.261 139 V HA -0.531 nan 4.120 nan 0.000 0.246 139 V C 2.073 178.171 176.094 0.006 0.000 1.047 139 V CA 5.048 67.346 62.300 -0.002 0.000 1.015 139 V CB -1.008 30.826 31.823 0.018 0.000 0.642 139 V HN -0.263 7.834 8.190 -0.013 0.085 0.446 140 E N -1.413 118.791 120.200 0.006 0.000 2.130 140 E HA -0.458 nan 4.350 nan 0.000 0.196 140 E C 2.246 178.841 176.600 -0.008 0.000 0.998 140 E CA 3.090 59.491 56.400 0.002 0.000 0.806 140 E CB -0.394 29.305 29.700 -0.001 0.000 0.738 140 E HN 0.163 8.525 8.360 0.004 0.000 0.459 141 A N -1.727 121.096 122.820 0.005 0.000 1.930 141 A HA -0.177 nan 4.320 nan 0.000 0.217 141 A C 2.108 179.730 177.584 0.064 0.000 1.175 141 A CA 2.510 54.555 52.037 0.013 0.000 0.627 141 A CB -0.642 18.397 19.000 0.064 0.000 0.815 141 A HN -0.506 7.553 8.150 0.011 0.098 0.443 142 M N -1.682 117.979 119.600 0.101 0.000 2.159 142 M HA -0.344 nan 4.480 nan 0.000 0.263 142 M C 2.427 178.815 176.300 0.147 0.000 1.063 142 M CA 3.713 59.121 55.300 0.180 0.000 1.110 142 M CB 0.031 32.625 32.600 -0.011 0.000 1.374 142 M HN -0.378 7.827 8.290 0.051 0.115 0.411 143 E N -1.128 119.096 120.200 0.039 0.000 2.130 143 E HA -0.378 nan 4.350 nan 0.000 0.196 143 E C 2.530 179.108 176.600 -0.036 0.000 0.998 143 E CA 3.489 59.900 56.400 0.019 0.000 0.806 143 E CB -0.716 28.989 29.700 0.009 0.000 0.738 143 E HN -0.328 8.046 8.360 0.023 0.000 0.459 144 R N -2.248 118.150 120.500 -0.170 0.000 2.200 144 R HA -0.236 nan 4.340 nan 0.000 0.234 144 R C 2.245 178.330 176.300 -0.359 0.000 1.127 144 R CA 2.386 58.295 56.100 -0.319 0.000 0.989 144 R CB -0.126 29.854 30.300 -0.533 0.000 0.869 144 R HN -0.531 7.620 8.270 -0.168 0.018 0.459 145 F N -3.669 116.290 119.950 0.014 0.000 2.765 145 F HA 0.041 nan 4.527 nan 0.000 0.302 145 F C -0.343 175.474 175.800 0.029 0.000 1.111 145 F CA -0.009 58.003 58.000 0.021 0.000 1.359 145 F CB -0.210 38.802 39.000 0.020 0.000 1.097 145 F HN -0.387 7.732 8.300 -0.053 0.149 0.577 146 G N -1.625 107.262 108.800 0.145 0.000 2.537 146 G HA2 0.504 nan 3.960 nan 0.000 0.297 146 G HA3 0.504 nan 3.960 nan 0.000 0.297 146 G C -1.717 173.234 174.900 0.085 0.000 1.310 146 G CA -1.243 43.927 45.100 0.117 0.000 1.027 146 G HN -0.361 7.808 8.290 0.085 0.172 0.505 147 S N -3.022 112.725 115.700 0.079 0.000 2.671 147 S HA 0.330 nan 4.470 nan 0.000 0.277 147 S C 1.242 175.879 174.600 0.063 0.000 1.165 147 S CA -1.223 57.014 58.200 0.062 0.000 0.822 147 S CB 2.713 65.949 63.200 0.060 0.000 1.150 147 S HN -0.029 8.332 8.310 0.085 0.000 0.479 148 R N 0.769 121.298 120.500 0.048 0.000 2.127 148 R HA -0.260 nan 4.340 nan 0.000 0.238 148 R C 0.132 176.461 176.300 0.048 0.000 1.134 148 R CA 3.061 59.187 56.100 0.043 0.000 0.975 148 R CB -0.211 30.102 30.300 0.022 0.000 0.865 148 R HN 0.658 8.952 8.270 0.039 0.000 0.447 149 N N -5.913 112.815 118.700 0.047 0.000 2.270 149 N HA 0.012 nan 4.740 nan 0.000 0.198 149 N C 0.375 175.924 175.510 0.066 0.000 1.117 149 N CA -0.373 52.707 53.050 0.049 0.000 0.845 149 N CB 0.249 38.760 38.487 0.039 0.000 0.980 149 N HN -0.705 7.671 8.380 0.047 0.031 0.486 150 G N -0.564 108.282 108.800 0.075 0.000 2.199 150 G HA2 -0.452 nan 3.960 nan 0.000 0.254 150 G HA3 -0.452 nan 3.960 nan 0.000 0.254 150 G C -0.056 174.890 174.900 0.077 0.000 0.982 150 G CA 0.401 45.547 45.100 0.077 0.000 0.632 150 G HN 0.173 8.304 8.290 0.076 0.204 0.529 151 K N 1.861 122.308 120.400 0.078 0.000 2.270 151 K HA 0.190 nan 4.320 nan 0.000 0.276 151 K C -0.256 176.402 176.600 0.096 0.000 1.023 151 K CA -1.283 55.055 56.287 0.085 0.000 0.955 151 K CB 0.340 32.885 32.500 0.074 0.000 0.975 151 K HN -0.453 7.791 8.250 0.071 0.049 0.471 152 T N -1.490 113.128 114.554 0.106 0.000 2.845 152 T HA 0.419 nan 4.350 nan 0.000 0.288 152 T C 0.439 175.212 174.700 0.122 0.000 0.980 152 T CA -1.537 60.640 62.100 0.128 0.000 1.071 152 T CB 0.402 69.346 68.868 0.127 0.000 0.941 152 T HN -0.059 8.243 8.240 0.104 0.000 0.487 153 S N 4.254 120.055 115.700 0.169 0.000 2.382 153 S HA -0.269 nan 4.470 nan 0.000 0.228 153 S C 0.015 174.689 174.600 0.122 0.000 1.027 153 S CA 2.899 61.202 58.200 0.171 0.000 0.991 153 S CB 0.500 63.857 63.200 0.262 0.000 0.823 153 S HN 0.664 8.999 8.310 0.204 0.098 0.469 154 K N -2.448 117.987 120.400 0.058 0.000 2.400 154 K HA 0.320 nan 4.320 nan 0.000 0.246 154 K C -2.205 174.331 176.600 -0.107 0.000 0.995 154 K CA -1.913 54.312 56.287 -0.103 0.000 0.840 154 K CB 2.940 35.207 32.500 -0.387 0.000 1.293 154 K HN -0.504 7.779 8.250 0.097 0.026 0.445 155 K N 3.327 123.671 120.400 -0.094 0.000 2.292 155 K HA -0.052 nan 4.320 nan 0.000 0.290 155 K C -1.110 175.450 176.600 -0.067 0.000 1.083 155 K CA -0.009 56.253 56.287 -0.042 0.000 0.918 155 K CB 0.167 32.651 32.500 -0.026 0.000 1.089 155 K HN -0.039 8.527 8.250 -0.100 -0.376 0.473 156 I N 7.282 127.847 120.570 -0.009 0.000 2.297 156 I HA 0.422 nan 4.170 nan 0.000 0.291 156 I C -0.896 175.310 176.117 0.148 0.000 1.033 156 I CA -2.318 58.993 61.300 0.018 0.000 1.253 156 I CB -1.205 36.822 38.000 0.045 0.000 1.396 156 I HN 0.177 8.413 8.210 0.044 0.000 0.476 157 T N 4.272 118.897 114.554 0.119 0.000 2.930 157 T HA 0.794 nan 4.350 nan 0.000 0.290 157 T C -0.800 173.992 174.700 0.153 0.000 1.052 157 T CA -2.567 59.619 62.100 0.143 0.000 1.017 157 T CB 3.259 72.171 68.868 0.072 0.000 1.137 157 T HN 0.872 9.149 8.240 0.062 0.000 0.511 158 I N 1.576 122.208 120.570 0.103 0.000 2.269 158 I HA 0.268 nan 4.170 nan 0.000 0.293 158 I C -0.246 175.881 176.117 0.018 0.000 1.106 158 I CA -0.690 60.620 61.300 0.017 0.000 1.248 158 I CB -0.728 37.133 38.000 -0.231 0.000 1.444 158 I HN 0.501 8.762 8.210 0.086 0.000 0.497 159 A N 9.517 132.372 122.820 0.058 0.000 1.902 159 A HA -0.218 nan 4.320 nan 0.000 0.217 159 A C -0.398 177.218 177.584 0.054 0.000 1.181 159 A CA 2.486 54.556 52.037 0.056 0.000 0.623 159 A CB 0.223 19.266 19.000 0.071 0.000 0.818 159 A HN 0.728 8.930 8.150 0.086 0.000 0.443 160 D N -6.898 113.551 120.400 0.080 0.000 2.599 160 D HA 0.236 nan 4.640 nan 0.000 0.252 160 D C -2.685 173.612 176.300 -0.005 0.000 1.232 160 D CA -0.611 53.435 54.000 0.076 0.000 0.819 160 D CB 3.401 44.312 40.800 0.186 0.000 1.401 160 D HN -0.670 7.765 8.370 0.108 0.000 0.429 161 C N -1.656 117.504 119.300 -0.234 0.000 3.303 161 C HA 0.898 nan 4.460 nan 0.000 0.340 161 C C -1.843 172.705 174.990 -0.736 0.000 1.274 161 C CA -2.122 56.516 59.018 -0.634 0.000 1.234 161 C CB 3.818 31.463 27.740 -0.159 0.000 1.532 161 C HN 0.237 8.373 8.230 -0.156 0.000 0.483 162 G N -1.907 106.311 108.800 -0.970 0.000 2.325 162 G HA2 0.087 nan 3.960 nan 0.000 0.295 162 G HA3 0.087 nan 3.960 nan 0.000 0.295 162 G C -3.788 171.017 174.900 -0.159 0.000 1.274 162 G CA 0.711 45.572 45.100 -0.398 0.000 0.857 162 G HN -0.146 7.463 8.290 -1.136 0.000 0.499 163 Q N -0.335 119.510 119.800 0.075 0.000 2.331 163 Q HA 0.546 nan 4.340 nan 0.000 0.267 163 Q C -0.631 175.494 176.000 0.207 0.000 1.006 163 Q CA -1.865 54.022 55.803 0.141 0.000 0.818 163 Q CB 1.708 30.486 28.738 0.067 0.000 1.276 163 Q HN -0.110 8.209 8.270 0.082 0.000 0.450 164 L N 6.449 127.804 121.223 0.220 0.000 2.121 164 L HA 0.077 nan 4.340 nan 0.000 0.200 164 L C 0.352 177.269 176.870 0.078 0.000 1.077 164 L CA 1.801 56.727 54.840 0.142 0.000 0.766 164 L CB 1.081 43.210 42.059 0.116 0.000 0.931 164 L HN 0.773 9.135 8.230 0.218 0.000 0.452 165 E N 0.000 120.241 120.200 0.068 0.000 2.725 165 E HA 0.000 nan 4.350 nan 0.000 0.291 165 E CA 0.000 56.426 56.400 0.043 0.000 0.976 165 E CB 0.000 29.718 29.700 0.031 0.000 0.812 165 E HN 0.000 8.409 8.360 0.082 0.000 0.440