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 2rma_1_O 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 0.026 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 V N 4.120 124.052 119.914 0.029 0.000 2.638 2 V HA 0.229 nan 4.120 nan 0.000 0.306 2 V C -1.824 174.292 176.094 0.038 0.000 1.052 2 V CA -0.261 62.057 62.300 0.031 0.000 0.885 2 V CB 2.971 34.808 31.823 0.024 0.000 0.999 2 V HN 0.271 8.478 8.190 0.029 0.000 0.424 3 N N 5.250 123.978 118.700 0.047 0.000 2.452 3 N HA 0.275 nan 4.740 nan 0.000 0.266 3 N C -1.372 174.153 175.510 0.025 0.000 1.175 3 N CA -1.950 51.129 53.050 0.047 0.000 0.945 3 N CB 0.402 38.930 38.487 0.069 0.000 1.063 3 N HN 0.104 8.513 8.380 0.049 0.000 0.472 4 P HA -0.004 nan 4.420 nan 0.000 0.272 4 P C -1.299 176.014 177.300 0.020 0.000 1.230 4 P CA -0.470 62.648 63.100 0.029 0.000 0.788 4 P CB 0.875 32.600 31.700 0.042 0.000 0.949 5 T N 0.732 115.309 114.554 0.040 0.000 2.824 5 T HA 0.560 nan 4.350 nan 0.000 0.282 5 T C -1.254 173.509 174.700 0.104 0.000 0.993 5 T CA -0.412 61.717 62.100 0.048 0.000 0.967 5 T CB 2.023 70.908 68.868 0.029 0.000 0.960 5 T HN -0.170 7.974 8.240 0.047 0.124 0.441 6 V N 0.270 120.267 119.914 0.138 0.000 2.919 6 V HA 1.208 nan 4.120 nan 0.000 0.316 6 V C -2.130 174.069 176.094 0.175 0.000 1.077 6 V CA -3.680 58.714 62.300 0.156 0.000 0.977 6 V CB 2.626 34.547 31.823 0.164 0.000 1.039 6 V HN 0.548 8.820 8.190 0.137 0.000 0.441 7 F N -2.522 117.494 119.950 0.110 0.000 2.593 7 F HA 1.020 nan 4.527 nan 0.000 0.320 7 F C -2.396 173.598 175.800 0.323 0.000 1.060 7 F CA -3.357 54.677 58.000 0.057 0.000 0.940 7 F CB 3.472 42.491 39.000 0.032 0.000 1.268 7 F HN 0.414 8.559 8.300 -0.258 0.000 0.475 8 F N -1.062 119.013 119.950 0.208 0.000 2.547 8 F HA 0.461 nan 4.527 nan 0.000 0.316 8 F C -1.504 174.456 175.800 0.267 0.000 1.121 8 F CA -2.959 55.165 58.000 0.206 0.000 0.911 8 F CB 3.087 42.299 39.000 0.353 0.000 1.179 8 F HN 0.605 9.098 8.300 0.322 0.000 0.443 9 D N 4.124 124.781 120.400 0.429 0.000 2.329 9 D HA 0.516 nan 4.640 nan 0.000 0.232 9 D C -1.140 175.290 176.300 0.217 0.000 1.088 9 D CA -0.158 54.021 54.000 0.297 0.000 0.835 9 D CB 1.523 42.484 40.800 0.268 0.000 1.078 9 D HN 0.700 9.288 8.370 0.364 0.000 0.495 10 I N 3.236 123.920 120.570 0.189 0.000 2.396 10 I HA 0.534 nan 4.170 nan 0.000 0.292 10 I C -1.711 174.457 176.117 0.085 0.000 0.999 10 I CA -1.887 59.503 61.300 0.150 0.000 1.310 10 I CB 0.396 38.473 38.000 0.128 0.000 1.404 10 I HN 0.591 8.908 8.210 0.179 0.000 0.496 11 A N 6.549 129.404 122.820 0.058 0.000 2.386 11 A HA 0.764 nan 4.320 nan 0.000 0.311 11 A C -2.099 175.459 177.584 -0.042 0.000 1.068 11 A CA -1.668 50.378 52.037 0.014 0.000 0.743 11 A CB 3.213 22.224 19.000 0.020 0.000 1.258 11 A HN 0.685 8.882 8.150 0.078 0.000 0.429 12 V N 2.125 121.977 119.914 -0.103 0.000 2.357 12 V HA 0.320 nan 4.120 nan 0.000 0.284 12 V C -0.367 175.635 176.094 -0.155 0.000 1.018 12 V CA -1.272 60.888 62.300 -0.233 0.000 0.841 12 V CB 0.544 32.112 31.823 -0.426 0.000 0.991 12 V HN 0.701 8.847 8.190 -0.072 0.000 0.437 13 D N 9.326 129.649 120.400 -0.127 0.000 2.737 13 D HA -0.405 nan 4.640 nan 0.000 0.233 13 D C 0.151 176.425 176.300 -0.042 0.000 1.155 13 D CA 1.597 55.554 54.000 -0.072 0.000 0.667 13 D CB -1.245 39.513 40.800 -0.071 0.000 1.060 13 D HN 0.844 9.127 8.370 -0.146 0.000 0.427 14 G N -5.209 103.571 108.800 -0.033 0.000 2.299 14 G HA2 -0.522 nan 3.960 nan 0.000 0.237 14 G HA3 -0.522 nan 3.960 nan 0.000 0.237 14 G C -0.160 174.734 174.900 -0.009 0.000 1.027 14 G CA 0.023 45.114 45.100 -0.014 0.000 0.619 14 G HN 0.232 8.483 8.290 -0.037 0.016 0.513 15 E N 2.832 123.021 120.200 -0.018 0.000 2.338 15 E HA 0.317 nan 4.350 nan 0.000 0.272 15 E C -1.899 174.701 176.600 -0.001 0.000 1.029 15 E CA -2.948 53.448 56.400 -0.007 0.000 0.872 15 E CB -0.279 29.416 29.700 -0.008 0.000 1.015 15 E HN -0.288 7.888 8.360 -0.034 0.164 0.417 16 P HA 0.124 nan 4.420 nan 0.000 0.268 16 P C -1.409 175.908 177.300 0.028 0.000 1.204 16 P CA 0.334 63.449 63.100 0.026 0.000 0.768 16 P CB 0.805 32.523 31.700 0.030 0.000 0.842 17 L N 3.502 124.748 121.223 0.038 0.000 2.433 17 L HA 0.401 nan 4.340 nan 0.000 0.200 17 L C -0.429 176.470 176.870 0.049 0.000 1.059 17 L CA -0.280 54.587 54.840 0.046 0.000 0.835 17 L CB 1.924 44.013 42.059 0.049 0.000 1.076 17 L HN 0.672 8.929 8.230 0.046 0.000 0.481 18 G N -3.478 105.357 108.800 0.058 0.000 2.341 18 G HA2 -0.117 nan 3.960 nan 0.000 0.293 18 G HA3 -0.117 nan 3.960 nan 0.000 0.293 18 G C -3.454 171.492 174.900 0.077 0.000 1.298 18 G CA -0.291 44.840 45.100 0.051 0.000 0.868 18 G HN -0.961 7.372 8.290 0.070 0.000 0.540 19 R N -1.033 119.501 120.500 0.056 0.000 2.589 19 R HA 0.853 nan 4.340 nan 0.000 0.293 19 R C -1.225 175.079 176.300 0.006 0.000 0.963 19 R CA -0.767 55.383 56.100 0.082 0.000 0.905 19 R CB 2.284 32.618 30.300 0.057 0.000 1.144 19 R HN 0.123 8.409 8.270 0.026 0.000 0.459 20 V N 5.528 125.425 119.914 -0.029 0.000 2.487 20 V HA 0.568 nan 4.120 nan 0.000 0.298 20 V C -1.408 174.372 176.094 -0.523 0.000 1.028 20 V CA -1.567 60.563 62.300 -0.283 0.000 0.860 20 V CB 2.024 33.654 31.823 -0.320 0.000 0.991 20 V HN 0.487 8.728 8.190 0.086 0.000 0.427 21 S N 4.188 119.560 115.700 -0.547 0.000 2.593 21 S HA 0.984 nan 4.470 nan 0.000 0.297 21 S C -0.990 173.173 174.600 -0.728 0.000 1.112 21 S CA -2.267 55.653 58.200 -0.467 0.000 1.043 21 S CB 2.198 65.296 63.200 -0.170 0.000 1.054 21 S HN 0.745 8.689 8.310 -0.436 0.104 0.516 22 F N -0.605 119.252 119.950 -0.154 0.000 2.556 22 F HA 0.556 nan 4.527 nan 0.000 0.314 22 F C -1.526 174.126 175.800 -0.247 0.000 1.106 22 F CA -1.101 56.743 58.000 -0.261 0.000 0.911 22 F CB 3.969 42.735 39.000 -0.390 0.000 1.190 22 F HN 0.926 9.164 8.300 -0.105 0.000 0.448 23 E N 2.435 122.547 120.200 -0.147 0.000 2.197 23 E HA 0.619 nan 4.350 nan 0.000 0.281 23 E C -1.359 174.938 176.600 -0.504 0.000 0.995 23 E CA -1.691 54.568 56.400 -0.234 0.000 0.808 23 E CB 2.462 32.036 29.700 -0.209 0.000 1.093 23 E HN 0.579 8.833 8.360 -0.178 0.000 0.394 24 L N 5.452 126.463 121.223 -0.353 0.000 2.282 24 L HA 0.366 nan 4.340 nan 0.000 0.288 24 L C 0.008 176.721 176.870 -0.262 0.000 1.033 24 L CA -1.498 53.123 54.840 -0.365 0.000 0.807 24 L CB 1.133 43.144 42.059 -0.080 0.000 1.209 24 L HN 0.457 8.576 8.230 -0.185 0.000 0.423 25 F N 4.022 123.963 119.950 -0.016 0.000 2.662 25 F HA 0.058 nan 4.527 nan 0.000 0.365 25 F C -0.055 175.762 175.800 0.028 0.000 1.222 25 F CA -1.945 56.052 58.000 -0.004 0.000 1.315 25 F CB -2.801 36.181 39.000 -0.029 0.000 1.711 25 F HN 0.839 8.774 8.300 -0.426 0.110 0.651 26 A N 3.966 126.884 122.820 0.163 0.000 2.121 26 A HA -0.263 nan 4.320 nan 0.000 0.218 26 A C 0.656 178.300 177.584 0.099 0.000 1.154 26 A CA 2.464 54.570 52.037 0.115 0.000 0.679 26 A CB -0.746 18.301 19.000 0.079 0.000 0.795 26 A HN 0.145 8.438 8.150 0.130 -0.065 0.458 27 D N -3.115 117.352 120.400 0.112 0.000 2.312 27 D HA -0.185 nan 4.640 nan 0.000 0.211 27 D C 0.871 177.203 176.300 0.053 0.000 0.964 27 D CA 1.637 55.680 54.000 0.071 0.000 0.877 27 D CB 0.043 40.883 40.800 0.066 0.000 0.924 27 D HN -0.313 8.316 8.370 0.151 -0.168 0.515 28 K N -2.786 117.661 120.400 0.077 0.000 2.325 28 K HA 0.241 nan 4.320 nan 0.000 0.203 28 K C 0.709 177.339 176.600 0.051 0.000 1.128 28 K CA 0.288 56.601 56.287 0.042 0.000 0.931 28 K CB 2.788 35.298 32.500 0.017 0.000 1.125 28 K HN -0.458 7.711 8.250 0.135 0.161 0.487 29 V N -4.597 115.373 119.914 0.094 0.000 2.384 29 V HA 0.631 nan 4.120 nan 0.000 0.257 29 V C -2.093 174.052 176.094 0.086 0.000 0.969 29 V CA -3.547 58.801 62.300 0.080 0.000 0.910 29 V CB -0.937 30.952 31.823 0.109 0.000 1.150 29 V HN -0.099 8.175 8.190 0.139 0.000 0.481 30 P HA -0.184 nan 4.420 nan 0.000 0.217 30 P C 1.232 178.557 177.300 0.041 0.000 1.150 30 P CA 2.959 66.089 63.100 0.051 0.000 0.832 30 P CB 0.237 31.955 31.700 0.030 0.000 0.787 31 K N -2.108 118.295 120.400 0.005 0.000 2.103 31 K HA -0.226 nan 4.320 nan 0.000 0.204 31 K C 2.496 179.113 176.600 0.027 0.000 1.052 31 K CA 3.494 59.752 56.287 -0.049 0.000 0.945 31 K CB 0.053 32.426 32.500 -0.212 0.000 0.722 31 K HN -0.228 8.510 8.250 0.002 -0.487 0.443 32 T N 1.593 116.200 114.554 0.089 0.000 2.812 32 T HA -0.185 nan 4.350 nan 0.000 0.264 32 T C 1.707 176.401 174.700 -0.011 0.000 1.042 32 T CA 4.473 66.634 62.100 0.102 0.000 1.140 32 T CB -0.462 68.447 68.868 0.067 0.000 0.870 32 T HN -0.095 8.516 8.240 0.085 -0.320 0.445 33 A N 1.177 124.048 122.820 0.085 0.000 1.902 33 A HA -0.241 nan 4.320 nan 0.000 0.217 33 A C 1.579 179.237 177.584 0.123 0.000 1.181 33 A CA 3.325 55.452 52.037 0.150 0.000 0.623 33 A CB -0.769 18.318 19.000 0.145 0.000 0.818 33 A HN 0.180 8.393 8.150 0.105 0.000 0.443 34 E N -1.451 118.799 120.200 0.083 0.000 2.153 34 E HA -0.356 nan 4.350 nan 0.000 0.194 34 E C 2.034 178.623 176.600 -0.018 0.000 0.988 34 E CA 2.461 58.889 56.400 0.047 0.000 0.811 34 E CB -0.239 29.498 29.700 0.062 0.000 0.746 34 E HN -0.022 8.387 8.360 0.082 0.000 0.466 35 N N 0.037 118.718 118.700 -0.032 0.000 2.058 35 N HA -0.294 nan 4.740 nan 0.000 0.191 35 N C 1.864 177.362 175.510 -0.021 0.000 1.037 35 N CA 3.318 56.275 53.050 -0.156 0.000 0.848 35 N CB -0.000 38.404 38.487 -0.137 0.000 1.021 35 N HN -0.484 7.918 8.380 0.037 0.000 0.422 36 F N 0.787 120.706 119.950 -0.050 0.000 2.186 36 F HA -0.287 nan 4.527 nan 0.000 0.299 36 F C 1.533 177.352 175.800 0.032 0.000 1.090 36 F CA 3.335 61.374 58.000 0.065 0.000 1.307 36 F CB 0.423 39.496 39.000 0.122 0.000 1.019 36 F HN -0.500 7.913 8.300 0.189 0.000 0.489 37 R N -0.237 120.371 120.500 0.180 0.000 2.070 37 R HA -0.488 nan 4.340 nan 0.000 0.233 37 R C 1.928 178.169 176.300 -0.098 0.000 1.137 37 R CA 3.670 59.809 56.100 0.065 0.000 0.945 37 R CB -0.076 30.262 30.300 0.063 0.000 0.845 37 R HN 0.275 8.671 8.270 0.210 0.000 0.430 38 A N -1.221 121.509 122.820 -0.150 0.000 1.978 38 A HA -0.222 nan 4.320 nan 0.000 0.220 38 A C 2.568 179.923 177.584 -0.381 0.000 1.170 38 A CA 2.939 54.826 52.037 -0.250 0.000 0.636 38 A CB -0.787 18.045 19.000 -0.279 0.000 0.810 38 A HN 0.126 8.210 8.150 -0.111 0.000 0.448 39 L N -3.346 117.606 121.223 -0.451 0.000 2.240 39 L HA -0.334 nan 4.340 nan 0.000 0.211 39 L C 2.182 178.646 176.870 -0.676 0.000 1.106 39 L CA 2.657 57.064 54.840 -0.723 0.000 0.793 39 L CB -0.297 41.160 42.059 -1.002 0.000 0.927 39 L HN -0.117 7.885 8.230 -0.358 0.013 0.446 40 S N -0.856 114.606 115.700 -0.396 0.000 2.414 40 S HA -0.295 nan 4.470 nan 0.000 0.227 40 S C 1.042 175.528 174.600 -0.191 0.000 1.022 40 S CA 3.399 61.505 58.200 -0.157 0.000 0.958 40 S CB 0.298 63.466 63.200 -0.053 0.000 0.797 40 S HN -0.041 7.964 8.310 -0.365 0.086 0.493 41 T N -6.885 107.545 114.554 -0.206 0.000 3.014 41 T HA 0.118 nan 4.350 nan 0.000 0.263 41 T C 1.714 176.284 174.700 -0.217 0.000 1.078 41 T CA 0.354 62.350 62.100 -0.172 0.000 1.135 41 T CB 0.601 69.387 68.868 -0.136 0.000 0.895 41 T HN -0.411 7.697 8.240 -0.220 0.000 0.480 42 G N 4.040 112.648 108.800 -0.320 0.000 2.153 42 G HA2 -0.392 nan 3.960 nan 0.000 0.252 42 G HA3 -0.392 nan 3.960 nan 0.000 0.252 42 G C 0.650 175.342 174.900 -0.346 0.000 0.994 42 G CA 0.443 45.314 45.100 -0.381 0.000 0.698 42 G HN 0.163 8.134 8.290 -0.359 0.103 0.521 43 E N 0.017 120.034 120.200 -0.305 0.000 2.153 43 E HA -0.216 nan 4.350 nan 0.000 0.194 43 E C 0.875 177.302 176.600 -0.289 0.000 0.988 43 E CA 2.031 58.286 56.400 -0.242 0.000 0.811 43 E CB -0.313 29.274 29.700 -0.189 0.000 0.746 43 E HN -0.354 7.790 8.360 -0.299 0.037 0.466 44 K N -2.955 117.175 120.400 -0.451 0.000 2.476 44 K HA 0.065 nan 4.320 nan 0.000 0.196 44 K C 0.517 176.807 176.600 -0.518 0.000 1.025 44 K CA -1.317 54.676 56.287 -0.489 0.000 1.138 44 K CB -0.729 31.383 32.500 -0.647 0.000 0.860 44 K HN -0.265 7.634 8.250 -0.540 0.027 0.515 45 G N -1.103 107.452 108.800 -0.408 0.000 2.195 45 G HA2 -0.298 nan 3.960 nan 0.000 0.246 45 G HA3 -0.298 nan 3.960 nan 0.000 0.246 45 G C -1.572 173.246 174.900 -0.136 0.000 0.984 45 G CA 0.490 45.471 45.100 -0.197 0.000 0.633 45 G HN -0.013 7.865 8.290 -0.389 0.178 0.525 46 F N -4.558 115.249 119.950 -0.238 0.000 2.686 46 F HA 0.470 nan 4.527 nan 0.000 0.311 46 F C -2.280 173.158 175.800 -0.603 0.000 1.128 46 F CA -2.819 54.958 58.000 -0.372 0.000 0.946 46 F CB 1.861 40.691 39.000 -0.284 0.000 1.336 46 F HN -0.742 6.898 8.300 -1.002 0.058 0.457 47 G N -1.881 106.442 108.800 -0.794 0.000 2.325 47 G HA2 -0.070 nan 3.960 nan 0.000 0.295 47 G HA3 -0.070 nan 3.960 nan 0.000 0.295 47 G C -1.547 172.855 174.900 -0.829 0.000 1.274 47 G CA 0.286 44.815 45.100 -0.953 0.000 0.857 47 G HN -0.554 7.266 8.290 -0.783 0.000 0.499 48 Y N -1.908 118.157 120.300 -0.392 0.000 2.516 48 Y HA -0.185 nan 4.550 nan 0.000 0.291 48 Y C 0.738 176.504 175.900 -0.223 0.000 1.131 48 Y CA 0.139 58.094 58.100 -0.242 0.000 1.281 48 Y CB 0.760 39.051 38.460 -0.282 0.000 1.013 48 Y HN 0.088 8.013 8.280 -0.593 0.000 0.554 49 K N 0.109 120.457 120.400 -0.086 0.000 2.453 49 K HA -0.343 nan 4.320 nan 0.000 0.280 49 K C 0.856 177.441 176.600 -0.024 0.000 1.045 49 K CA 1.941 58.186 56.287 -0.069 0.000 1.059 49 K CB -0.430 32.023 32.500 -0.077 0.000 0.901 49 K HN -0.430 7.688 8.250 -0.157 0.038 0.475 50 G N 6.512 115.309 108.800 -0.006 0.000 2.213 50 G HA2 -0.297 nan 3.960 nan 0.000 0.236 50 G HA3 -0.297 nan 3.960 nan 0.000 0.236 50 G C -0.722 174.216 174.900 0.063 0.000 0.991 50 G CA 0.009 45.124 45.100 0.024 0.000 0.629 50 G HN 0.929 9.203 8.290 -0.027 0.000 0.517 51 S N 0.914 116.668 115.700 0.089 0.000 2.624 51 S HA 0.295 nan 4.470 nan 0.000 0.263 51 S C -0.515 174.126 174.600 0.068 0.000 1.287 51 S CA -0.438 57.856 58.200 0.158 0.000 0.990 51 S CB 2.050 65.374 63.200 0.207 0.000 0.950 51 S HN -0.258 8.015 8.310 0.060 0.072 0.561 52 C N -3.653 115.702 119.300 0.092 0.000 2.719 52 C HA 0.901 nan 4.460 nan 0.000 0.327 52 C C -0.133 174.837 174.990 -0.033 0.000 1.238 52 C CA -2.982 56.084 59.018 0.079 0.000 1.727 52 C CB 3.261 31.079 27.740 0.130 0.000 2.256 52 C HN 0.209 8.546 8.230 0.179 0.000 0.489 53 F N 2.224 122.203 119.950 0.048 0.000 2.405 53 F HA 0.083 nan 4.527 nan 0.000 0.358 53 F C 0.356 176.154 175.800 -0.003 0.000 1.151 53 F CA -0.384 57.610 58.000 -0.011 0.000 1.161 53 F CB -0.572 38.429 39.000 0.001 0.000 1.245 53 F HN 0.098 8.648 8.300 0.417 0.000 0.545 54 H N 2.227 121.331 119.070 0.057 0.000 2.524 54 H HA -0.122 nan 4.556 nan 0.000 0.282 54 H C -0.238 175.133 175.328 0.071 0.000 1.016 54 H CA 0.863 56.947 56.048 0.059 0.000 1.270 54 H CB 0.574 30.346 29.762 0.016 0.000 1.394 54 H HN -0.152 8.181 8.280 0.088 0.000 0.568 55 R N -0.943 119.371 120.500 -0.310 0.000 2.518 55 R HA 0.340 nan 4.340 nan 0.000 0.296 55 R C -2.707 173.546 176.300 -0.078 0.000 1.080 55 R CA -0.526 55.479 56.100 -0.157 0.000 0.922 55 R CB 2.622 32.780 30.300 -0.238 0.000 1.184 55 R HN -0.907 7.103 8.270 -0.378 0.034 0.445 56 I N 7.566 128.140 120.570 0.008 0.000 2.447 56 I HA 0.619 nan 4.170 nan 0.000 0.287 56 I C -1.835 174.307 176.117 0.043 0.000 1.023 56 I CA -0.835 60.479 61.300 0.023 0.000 1.083 56 I CB 3.411 41.447 38.000 0.060 0.000 1.245 56 I HN 0.767 8.892 8.210 0.034 0.105 0.434 57 I N 6.959 127.557 120.570 0.047 0.000 2.390 57 I HA 0.401 nan 4.170 nan 0.000 0.283 57 I C -2.473 173.725 176.117 0.134 0.000 1.016 57 I CA -3.450 57.925 61.300 0.125 0.000 1.151 57 I CB 2.148 40.310 38.000 0.270 0.000 1.293 57 I HN 0.816 9.023 8.210 -0.005 0.000 0.458 58 P HA -0.221 nan 4.420 nan 0.000 0.264 58 P C -0.248 177.128 177.300 0.126 0.000 1.183 58 P CA 1.299 64.448 63.100 0.082 0.000 0.763 58 P CB -0.369 31.358 31.700 0.044 0.000 0.807 59 G N 1.900 110.775 108.800 0.124 0.000 2.168 59 G HA2 -0.415 nan 3.960 nan 0.000 0.263 59 G HA3 -0.415 nan 3.960 nan 0.000 0.263 59 G C -1.149 173.915 174.900 0.273 0.000 0.977 59 G CA 0.710 45.903 45.100 0.155 0.000 0.659 59 G HN 0.246 9.140 8.290 0.095 -0.548 0.533 60 F N 0.682 120.691 119.950 0.098 0.000 2.102 60 F HA 0.574 nan 4.527 nan 0.000 0.245 60 F C -2.323 173.551 175.800 0.123 0.000 1.049 60 F CA -0.368 57.711 58.000 0.132 0.000 1.227 60 F CB 2.043 41.114 39.000 0.119 0.000 1.527 60 F HN -0.413 7.981 8.300 0.256 0.059 0.624 61 M N -7.351 112.111 119.600 -0.230 0.000 2.956 61 M HA 0.351 nan 4.480 nan 0.000 0.272 61 M C -2.862 173.348 176.300 -0.150 0.000 1.132 61 M CA -0.738 54.412 55.300 -0.249 0.000 0.805 61 M CB 3.005 35.297 32.600 -0.513 0.000 1.639 61 M HN -0.173 8.058 8.290 -0.097 0.000 0.520 62 C N -0.295 118.999 119.300 -0.010 0.000 2.345 62 C HA 0.729 nan 4.460 nan 0.000 0.323 62 C C -1.381 173.704 174.990 0.158 0.000 1.276 62 C CA -1.143 57.911 59.018 0.062 0.000 1.543 62 C CB 0.360 28.120 27.740 0.033 0.000 2.211 62 C HN 0.507 8.774 8.230 0.062 0.000 0.493 63 Q N 4.761 124.580 119.800 0.032 0.000 2.282 63 Q HA 0.795 nan 4.340 nan 0.000 0.260 63 Q C -1.473 174.333 176.000 -0.323 0.000 0.964 63 Q CA -1.429 54.287 55.803 -0.145 0.000 0.880 63 Q CB 3.295 31.849 28.738 -0.308 0.000 1.286 63 Q HN 0.798 9.050 8.270 -0.030 0.000 0.445 64 G N 1.376 109.741 108.800 -0.726 0.000 2.815 64 G HA2 0.654 nan 3.960 nan 0.000 0.305 64 G HA3 0.654 nan 3.960 nan 0.000 0.305 64 G C -2.033 172.294 174.900 -0.954 0.000 1.277 64 G CA -0.599 43.921 45.100 -0.967 0.000 0.795 64 G HN 0.410 8.166 8.290 -0.891 0.000 0.528 65 G N -2.731 105.715 108.800 -0.589 0.000 2.194 65 G HA2 -0.441 nan 3.960 nan 0.000 0.236 65 G HA3 -0.441 nan 3.960 nan 0.000 0.236 65 G C -1.347 173.633 174.900 0.133 0.000 0.987 65 G CA 0.290 45.390 45.100 -0.001 0.000 0.635 65 G HN 0.256 8.211 8.290 -0.559 0.000 0.520 66 D N 1.660 122.028 120.400 -0.053 0.000 2.470 66 D HA 0.100 nan 4.640 nan 0.000 0.226 66 D C 0.292 176.438 176.300 -0.256 0.000 1.196 66 D CA -1.814 52.053 54.000 -0.221 0.000 0.979 66 D CB -1.260 39.356 40.800 -0.307 0.000 1.059 66 D HN -0.105 8.172 8.370 -0.060 0.057 0.515 67 F N 1.304 121.179 119.950 -0.126 0.000 2.789 67 F HA 0.233 nan 4.527 nan 0.000 0.300 67 F C -0.141 175.441 175.800 -0.365 0.000 1.132 67 F CA 0.056 57.949 58.000 -0.178 0.000 1.404 67 F CB -0.471 38.546 39.000 0.028 0.000 1.114 67 F HN -0.525 7.452 8.300 -0.495 0.026 0.584 68 T N -3.000 111.237 114.554 -0.530 0.000 3.033 68 T HA 0.052 nan 4.350 nan 0.000 0.248 68 T C 1.700 176.192 174.700 -0.348 0.000 1.040 68 T CA 1.178 63.076 62.100 -0.336 0.000 1.133 68 T CB 0.386 69.057 68.868 -0.328 0.000 0.895 68 T HN -0.545 7.403 8.240 -0.672 -0.111 0.465 69 R N -1.476 118.766 120.500 -0.429 0.000 2.419 69 R HA 0.280 nan 4.340 nan 0.000 0.235 69 R C -0.597 175.584 176.300 -0.198 0.000 0.899 69 R CA -1.544 54.419 56.100 -0.229 0.000 1.048 69 R CB 0.938 31.131 30.300 -0.178 0.000 1.182 69 R HN -0.013 8.343 8.270 -0.488 -0.379 0.544 70 H N -2.200 116.802 119.070 -0.113 0.000 2.921 70 H HA -0.275 nan 4.556 nan 0.000 0.281 70 H C -0.398 174.839 175.328 -0.152 0.000 1.165 70 H CA 1.333 57.328 56.048 -0.090 0.000 1.151 70 H CB -2.060 27.688 29.762 -0.023 0.000 1.311 70 H HN -0.308 7.905 8.280 -0.608 -0.298 0.361 71 N N -3.643 114.900 118.700 -0.262 0.000 2.036 71 N HA 0.039 nan 4.740 nan 0.000 0.228 71 N C 0.370 175.543 175.510 -0.562 0.000 1.368 71 N CA -0.408 52.468 53.050 -0.290 0.000 0.846 71 N CB 1.113 39.536 38.487 -0.107 0.000 1.145 71 N HN -0.291 8.086 8.380 -0.311 -0.183 0.502 72 G N -1.359 106.950 108.800 -0.818 0.000 2.201 72 G HA2 -0.296 nan 3.960 nan 0.000 0.212 72 G HA3 -0.296 nan 3.960 nan 0.000 0.212 72 G C 0.220 174.975 174.900 -0.242 0.000 0.994 72 G CA 0.439 45.188 45.100 -0.585 0.000 0.644 72 G HN 0.245 8.439 8.290 -0.697 -0.322 0.508 73 T N -1.853 112.570 114.554 -0.217 0.000 3.069 73 T HA 0.421 nan 4.350 nan 0.000 0.252 73 T C 0.470 175.079 174.700 -0.152 0.000 1.053 73 T CA -0.677 61.340 62.100 -0.138 0.000 0.964 73 T CB 0.698 69.504 68.868 -0.102 0.000 1.005 73 T HN 0.107 8.537 8.240 -0.254 -0.342 0.532 74 G N 1.633 110.305 108.800 -0.213 0.000 3.212 74 G HA2 0.457 nan 3.960 nan 0.000 0.188 74 G HA3 0.457 nan 3.960 nan 0.000 0.188 74 G C -1.194 173.531 174.900 -0.292 0.000 1.254 74 G CA -1.118 43.834 45.100 -0.246 0.000 0.957 74 G HN -0.550 7.907 8.290 -0.255 -0.321 0.596 75 G N -1.892 106.636 108.800 -0.452 0.000 2.619 75 G HA2 -0.195 nan 3.960 nan 0.000 0.686 75 G HA3 -0.195 nan 3.960 nan 0.000 0.686 75 G C -2.497 172.152 174.900 -0.419 0.000 1.256 75 G CA -0.459 44.270 45.100 -0.619 0.000 0.826 75 G HN -0.183 7.830 8.290 -0.462 0.000 0.619 76 K N -1.762 118.424 120.400 -0.357 0.000 2.587 76 K HA 0.517 nan 4.320 nan 0.000 0.276 76 K C -1.701 174.955 176.600 0.093 0.000 0.956 76 K CA -1.191 55.027 56.287 -0.115 0.000 0.857 76 K CB 3.249 35.624 32.500 -0.208 0.000 1.431 76 K HN -0.276 7.694 8.250 -0.467 0.000 0.420 77 S N -0.904 114.888 115.700 0.154 0.000 2.707 77 S HA 0.501 nan 4.470 nan 0.000 0.276 77 S C 1.948 176.598 174.600 0.083 0.000 1.179 77 S CA -0.879 57.428 58.200 0.179 0.000 0.992 77 S CB 3.325 66.720 63.200 0.325 0.000 1.030 77 S HN 0.371 8.759 8.310 0.131 0.000 0.554 78 I N -5.354 115.115 120.570 -0.167 0.000 3.111 78 I HA -0.060 nan 4.170 nan 0.000 0.272 78 I C -0.228 175.705 176.117 -0.307 0.000 1.268 78 I CA 2.141 63.334 61.300 -0.178 0.000 1.467 78 I CB -0.269 37.459 38.000 -0.453 0.000 1.087 78 I HN 0.557 8.924 8.210 -0.335 -0.357 0.467 79 Y N -1.375 118.914 120.300 -0.018 0.000 2.482 79 Y HA 0.077 nan 4.550 nan 0.000 0.270 79 Y C 0.242 176.159 175.900 0.028 0.000 1.152 79 Y CA -0.826 57.252 58.100 -0.036 0.000 1.292 79 Y CB 0.631 39.010 38.460 -0.135 0.000 1.070 79 Y HN -0.637 7.361 8.280 -0.368 0.062 0.528 80 G N -1.412 107.471 108.800 0.139 0.000 2.302 80 G HA2 -0.146 nan 3.960 nan 0.000 0.276 80 G HA3 -0.146 nan 3.960 nan 0.000 0.276 80 G C -1.507 173.445 174.900 0.087 0.000 1.316 80 G CA -0.463 44.694 45.100 0.095 0.000 0.988 80 G HN -0.960 7.232 8.290 0.103 0.160 0.479 81 E N -0.738 119.495 120.200 0.055 0.000 2.118 81 E HA -0.247 nan 4.350 nan 0.000 0.195 81 E C -0.324 176.321 176.600 0.075 0.000 0.992 81 E CA 2.223 58.641 56.400 0.031 0.000 0.804 81 E CB 0.022 29.728 29.700 0.010 0.000 0.741 81 E HN 0.410 8.798 8.360 0.047 0.000 0.458 82 K N -3.813 116.667 120.400 0.133 0.000 2.556 82 K HA 0.288 nan 4.320 nan 0.000 0.274 82 K C -1.887 174.875 176.600 0.269 0.000 0.966 82 K CA -0.949 55.428 56.287 0.149 0.000 0.865 82 K CB 3.410 35.941 32.500 0.052 0.000 1.444 82 K HN -0.896 7.439 8.250 0.141 0.000 0.433 83 F N -3.894 116.100 119.950 0.074 0.000 2.631 83 F HA 0.312 nan 4.527 nan 0.000 0.308 83 F C -2.106 173.706 175.800 0.020 0.000 1.097 83 F CA -2.031 55.999 58.000 0.051 0.000 0.952 83 F CB 2.918 41.971 39.000 0.090 0.000 1.307 83 F HN 0.437 8.711 8.300 -0.043 0.000 0.450 84 E N -1.201 119.033 120.200 0.056 0.000 2.438 84 E HA -0.259 nan 4.350 nan 0.000 0.261 84 E C -0.721 175.801 176.600 -0.131 0.000 1.103 84 E CA -0.044 56.335 56.400 -0.035 0.000 0.959 84 E CB 0.202 29.915 29.700 0.023 0.000 0.958 84 E HN 0.069 8.527 8.360 0.163 0.000 0.447 85 D N 2.539 122.864 120.400 -0.125 0.000 2.358 85 D HA -0.043 nan 4.640 nan 0.000 0.258 85 D C -0.220 175.955 176.300 -0.207 0.000 1.223 85 D CA 0.906 54.780 54.000 -0.209 0.000 0.886 85 D CB -0.113 40.613 40.800 -0.123 0.000 1.120 85 D HN -0.068 8.634 8.370 -0.059 -0.367 0.482 86 E N 5.864 125.955 120.200 -0.182 0.000 2.051 86 E HA -0.356 nan 4.350 nan 0.000 0.192 86 E C -1.081 175.418 176.600 -0.168 0.000 0.991 86 E CA 2.304 58.640 56.400 -0.107 0.000 0.799 86 E CB 0.622 30.302 29.700 -0.034 0.000 0.748 86 E HN 0.692 8.948 8.360 -0.172 0.000 0.449 87 N N -6.620 111.883 118.700 -0.329 0.000 3.501 87 N HA -0.071 nan 4.740 nan 0.000 0.235 87 N C -1.799 173.390 175.510 -0.534 0.000 1.442 87 N CA -0.303 52.572 53.050 -0.291 0.000 0.872 87 N CB 0.753 39.184 38.487 -0.092 0.000 1.414 87 N HN -0.636 7.481 8.380 -0.440 0.000 0.485 88 F N -3.086 116.884 119.950 0.033 0.000 2.879 88 F HA 0.419 nan 4.527 nan 0.000 0.354 88 F C 0.106 175.918 175.800 0.020 0.000 1.291 88 F CA -1.315 56.707 58.000 0.037 0.000 1.238 88 F CB -0.384 38.642 39.000 0.045 0.000 1.005 88 F HN 0.330 8.692 8.300 0.103 0.000 0.508 89 I N 2.102 122.716 120.570 0.074 0.000 2.179 89 I HA -0.350 nan 4.170 nan 0.000 0.242 89 I C 0.406 176.534 176.117 0.019 0.000 1.088 89 I CA 4.331 65.655 61.300 0.040 0.000 1.357 89 I CB 0.155 38.153 38.000 -0.003 0.000 1.051 89 I HN 0.013 8.497 8.210 0.010 -0.267 0.409 90 L N -2.474 118.744 121.223 -0.008 0.000 2.418 90 L HA -0.069 nan 4.340 nan 0.000 0.265 90 L C -1.157 175.694 176.870 -0.031 0.000 1.143 90 L CA -0.057 54.747 54.840 -0.060 0.000 0.809 90 L CB 0.292 42.288 42.059 -0.104 0.000 1.124 90 L HN -0.128 8.101 8.230 -0.003 0.000 0.456 91 K N -1.334 119.028 120.400 -0.062 0.000 2.295 91 K HA 0.330 nan 4.320 nan 0.000 0.239 91 K C -0.828 175.711 176.600 -0.101 0.000 0.991 91 K CA -2.269 54.006 56.287 -0.020 0.000 0.845 91 K CB 2.917 35.434 32.500 0.029 0.000 1.197 91 K HN 0.016 8.212 8.250 -0.090 0.000 0.441 92 H N 1.794 120.871 119.070 0.012 0.000 2.914 92 H HA 0.204 nan 4.556 nan 0.000 0.264 92 H C 0.333 175.650 175.328 -0.018 0.000 1.433 92 H CA -0.413 55.629 56.048 -0.011 0.000 1.342 92 H CB -1.409 28.337 29.762 -0.027 0.000 1.582 92 H HN 0.397 9.129 8.280 0.234 -0.312 0.525 93 T N -1.564 113.016 114.554 0.043 0.000 3.100 93 T HA 0.119 nan 4.350 nan 0.000 0.253 93 T C -0.240 174.485 174.700 0.041 0.000 1.118 93 T CA -0.012 62.109 62.100 0.034 0.000 1.058 93 T CB 0.284 69.154 68.868 0.004 0.000 0.953 93 T HN -0.101 8.122 8.240 -0.002 0.016 0.515 94 G N 0.561 109.390 108.800 0.049 0.000 2.317 94 G HA2 0.065 nan 3.960 nan 0.000 0.293 94 G HA3 0.065 nan 3.960 nan 0.000 0.293 94 G C -3.628 171.306 174.900 0.056 0.000 1.287 94 G CA -0.391 44.740 45.100 0.052 0.000 0.850 94 G HN -0.715 7.571 8.290 0.056 0.038 0.515 95 P HA 0.026 nan 4.420 nan 0.000 0.268 95 P C 0.136 177.459 177.300 0.039 0.000 1.205 95 P CA 0.373 63.507 63.100 0.056 0.000 0.771 95 P CB -0.117 31.615 31.700 0.053 0.000 0.858 96 G N 2.063 110.887 108.800 0.039 0.000 2.176 96 G HA2 -0.464 nan 3.960 nan 0.000 0.253 96 G HA3 -0.464 nan 3.960 nan 0.000 0.253 96 G C -0.567 174.324 174.900 -0.016 0.000 0.979 96 G CA 0.291 45.406 45.100 0.025 0.000 0.641 96 G HN 0.879 9.201 8.290 0.053 0.000 0.530 97 I N 2.001 122.552 120.570 -0.031 0.000 2.556 97 I HA 0.043 nan 4.170 nan 0.000 0.284 97 I C -1.482 174.489 176.117 -0.245 0.000 1.114 97 I CA -0.618 60.615 61.300 -0.112 0.000 1.418 97 I CB -0.663 37.294 38.000 -0.072 0.000 1.394 97 I HN -0.693 7.464 8.210 0.006 0.056 0.552 98 L N 8.822 129.775 121.223 -0.450 0.000 2.272 98 L HA 0.635 nan 4.340 nan 0.000 0.289 98 L C -2.180 174.156 176.870 -0.889 0.000 1.032 98 L CA -1.087 53.313 54.840 -0.733 0.000 0.810 98 L CB 2.081 43.495 42.059 -1.075 0.000 1.205 98 L HN 0.305 8.182 8.230 -0.434 0.092 0.422 99 S N 4.921 120.184 115.700 -0.729 0.000 2.588 99 S HA 0.673 nan 4.470 nan 0.000 0.275 99 S C -1.838 172.758 174.600 -0.007 0.000 1.130 99 S CA -1.666 56.289 58.200 -0.407 0.000 0.855 99 S CB 2.368 65.182 63.200 -0.644 0.000 1.116 99 S HN 0.485 8.346 8.310 -0.750 0.000 0.472 100 M N 1.997 121.838 119.600 0.401 0.000 2.217 100 M HA 0.233 nan 4.480 nan 0.000 0.354 100 M C -0.935 175.753 176.300 0.646 0.000 1.225 100 M CA -1.935 53.635 55.300 0.450 0.000 1.137 100 M CB -0.175 32.573 32.600 0.247 0.000 1.576 100 M HN 0.245 8.791 8.290 0.427 0.000 0.461 101 A N 3.812 126.969 122.820 0.563 0.000 2.293 101 A HA 0.234 nan 4.320 nan 0.000 0.302 101 A C -2.275 175.525 177.584 0.360 0.000 1.119 101 A CA -0.898 51.438 52.037 0.498 0.000 0.823 101 A CB 1.034 20.218 19.000 0.306 0.000 1.097 101 A HN 0.579 8.897 8.150 0.459 0.107 0.491 102 N N -2.712 116.185 118.700 0.328 0.000 3.106 102 N HA 0.198 nan 4.740 nan 0.000 0.253 102 N C -1.957 173.632 175.510 0.132 0.000 1.506 102 N CA -0.513 52.636 53.050 0.164 0.000 0.876 102 N CB 1.680 40.218 38.487 0.085 0.000 1.452 102 N HN -0.288 8.326 8.380 0.390 0.000 0.542 103 A N -1.163 121.697 122.820 0.067 0.000 3.113 103 A HA 0.356 nan 4.320 nan 0.000 0.307 103 A C -0.940 176.664 177.584 0.033 0.000 1.025 103 A CA -0.551 51.518 52.037 0.054 0.000 1.012 103 A CB -0.046 18.973 19.000 0.032 0.000 1.085 103 A HN 0.261 8.435 8.150 0.039 0.000 0.519 104 G N 0.344 109.160 108.800 0.027 0.000 2.525 104 G HA2 -0.191 nan 3.960 nan 0.000 0.685 104 G HA3 -0.191 nan 3.960 nan 0.000 0.685 104 G C -3.159 171.737 174.900 -0.006 0.000 1.290 104 G CA -0.643 44.461 45.100 0.005 0.000 0.915 104 G HN -0.378 8.172 8.290 0.034 -0.239 0.548 105 P HA -0.183 nan 4.420 nan 0.000 0.265 105 P C -1.040 176.263 177.300 0.005 0.000 1.193 105 P CA 0.323 63.432 63.100 0.016 0.000 0.765 105 P CB -0.379 31.336 31.700 0.025 0.000 0.823 106 N N 0.483 119.180 118.700 -0.006 0.000 2.740 106 N HA -0.449 nan 4.740 nan 0.000 0.248 106 N C -0.419 175.053 175.510 -0.064 0.000 1.062 106 N CA 1.150 54.172 53.050 -0.047 0.000 0.704 106 N CB -1.814 36.666 38.487 -0.011 0.000 0.968 106 N HN 0.347 9.096 8.380 0.019 -0.357 0.547 107 T N -7.467 107.043 114.554 -0.074 0.000 3.355 107 T HA 0.188 nan 4.350 nan 0.000 0.276 107 T C -0.394 174.254 174.700 -0.087 0.000 1.003 107 T CA -1.314 60.753 62.100 -0.055 0.000 0.943 107 T CB 0.250 69.109 68.868 -0.016 0.000 1.158 107 T HN -0.258 7.941 8.240 -0.069 0.000 0.513 108 N N 2.364 120.922 118.700 -0.237 0.000 2.513 108 N HA 0.042 nan 4.740 nan 0.000 0.268 108 N C -0.691 174.738 175.510 -0.135 0.000 1.180 108 N CA 1.334 54.190 53.050 -0.323 0.000 0.948 108 N CB 1.401 39.335 38.487 -0.922 0.000 1.083 108 N HN -0.706 7.420 8.380 -0.317 0.064 0.455 109 G N 1.353 110.191 108.800 0.063 0.000 2.710 109 G HA2 0.295 nan 3.960 nan 0.000 0.198 109 G HA3 0.295 nan 3.960 nan 0.000 0.198 109 G C -1.641 173.427 174.900 0.280 0.000 1.797 109 G CA 0.249 45.453 45.100 0.174 0.000 0.759 109 G HN 0.475 8.806 8.290 0.069 0.000 0.808 110 S N -1.936 113.900 115.700 0.227 0.000 2.733 110 S HA 0.039 nan 4.470 nan 0.000 0.247 110 S C 0.183 175.090 174.600 0.510 0.000 1.043 110 S CA -0.239 58.212 58.200 0.417 0.000 1.066 110 S CB 1.669 65.124 63.200 0.426 0.000 1.045 110 S HN -0.021 8.355 8.310 0.110 0.000 0.586 111 Q N 0.532 120.505 119.800 0.289 0.000 2.293 111 Q HA 0.221 nan 4.340 nan 0.000 0.251 111 Q C -0.904 175.293 176.000 0.329 0.000 0.930 111 Q CA 0.067 55.987 55.803 0.196 0.000 0.893 111 Q CB 1.294 30.089 28.738 0.096 0.000 1.215 111 Q HN -0.578 7.813 8.270 0.202 0.000 0.425 112 F N -1.608 118.515 119.950 0.289 0.000 2.675 112 F HA 1.033 nan 4.527 nan 0.000 0.324 112 F C -2.516 173.493 175.800 0.348 0.000 1.106 112 F CA -2.503 55.696 58.000 0.332 0.000 0.970 112 F CB 3.522 42.747 39.000 0.375 0.000 1.385 112 F HN 0.295 8.275 8.300 -0.534 0.000 0.489 113 F N -5.960 114.139 119.950 0.248 0.000 2.599 113 F HA 0.871 nan 4.527 nan 0.000 0.311 113 F C -2.375 173.543 175.800 0.197 0.000 1.076 113 F CA -2.461 55.604 58.000 0.107 0.000 0.937 113 F CB 3.160 42.116 39.000 -0.073 0.000 1.282 113 F HN 0.631 9.036 8.300 0.175 0.000 0.460 114 I N -0.226 120.537 120.570 0.321 0.000 2.355 114 I HA 0.463 nan 4.170 nan 0.000 0.288 114 I C -0.666 175.553 176.117 0.170 0.000 0.999 114 I CA -1.776 59.629 61.300 0.174 0.000 1.163 114 I CB 1.713 39.871 38.000 0.263 0.000 1.316 114 I HN 0.407 8.836 8.210 0.365 0.000 0.454 115 C N 9.305 128.685 119.300 0.133 0.000 2.637 115 C HA 0.117 nan 4.460 nan 0.000 0.418 115 C C 1.275 176.331 174.990 0.109 0.000 1.319 115 C CA 0.610 59.724 59.018 0.159 0.000 1.949 115 C CB -0.792 27.051 27.740 0.171 0.000 2.639 115 C HN 0.791 9.046 8.230 0.040 0.000 0.594 116 T N -0.413 114.208 114.554 0.111 0.000 3.092 116 T HA 0.253 nan 4.350 nan 0.000 0.258 116 T C -0.881 173.891 174.700 0.119 0.000 1.031 116 T CA -0.443 61.716 62.100 0.098 0.000 0.925 116 T CB -0.047 68.872 68.868 0.084 0.000 1.036 116 T HN 0.729 8.917 8.240 0.112 0.120 0.544 117 A N 0.904 123.814 122.820 0.151 0.000 2.588 117 A HA 0.258 nan 4.320 nan 0.000 0.290 117 A C -2.614 175.051 177.584 0.134 0.000 1.136 117 A CA -1.055 51.077 52.037 0.157 0.000 0.681 117 A CB 2.288 21.423 19.000 0.225 0.000 1.282 117 A HN -0.773 7.411 8.150 0.164 0.064 0.421 118 K N -0.538 119.931 120.400 0.115 0.000 2.339 118 K HA -0.042 nan 4.320 nan 0.000 0.286 118 K C -0.555 176.030 176.600 -0.026 0.000 1.050 118 K CA 0.344 56.673 56.287 0.069 0.000 0.956 118 K CB 0.206 32.753 32.500 0.079 0.000 0.990 118 K HN 0.146 8.475 8.250 0.130 0.000 0.475 119 T N 3.142 117.574 114.554 -0.204 0.000 3.377 119 T HA 0.352 nan 4.350 nan 0.000 0.270 119 T C 0.722 174.933 174.700 -0.816 0.000 1.586 119 T CA -1.739 59.821 62.100 -0.901 0.000 1.487 119 T CB -0.847 67.635 68.868 -0.642 0.000 0.994 119 T HN 0.397 8.605 8.240 -0.054 0.000 0.689 120 E N 2.567 122.568 120.200 -0.332 0.000 2.338 120 E HA -0.241 nan 4.350 nan 0.000 0.197 120 E C 1.073 177.638 176.600 -0.057 0.000 1.007 120 E CA 2.423 58.768 56.400 -0.092 0.000 0.849 120 E CB -0.684 29.053 29.700 0.062 0.000 0.774 120 E HN 0.443 8.711 8.360 -0.153 0.000 0.506 121 W N -2.321 118.987 121.300 0.014 0.000 2.468 121 W HA -0.189 nan 4.660 nan 0.000 0.262 121 W C 0.529 177.047 176.519 -0.001 0.000 1.241 121 W CA 0.720 58.062 57.345 -0.005 0.000 1.232 121 W CB -0.771 28.668 29.460 -0.034 0.000 1.124 121 W HN -0.417 7.853 8.180 0.182 0.019 0.597 122 L N -2.462 118.504 121.223 -0.427 0.000 2.567 122 L HA -0.025 nan 4.340 nan 0.000 0.225 122 L C -0.104 176.736 176.870 -0.050 0.000 1.119 122 L CA -0.190 54.494 54.840 -0.260 0.000 0.871 122 L CB -0.520 41.173 42.059 -0.609 0.000 1.036 122 L HN -0.384 7.336 8.230 -0.756 0.056 0.459 123 D N 0.099 120.515 120.400 0.026 0.000 2.455 123 D HA -0.131 nan 4.640 nan 0.000 0.241 123 D C 0.884 177.213 176.300 0.049 0.000 1.138 123 D CA 2.217 56.335 54.000 0.197 0.000 0.877 123 D CB -0.027 40.869 40.800 0.159 0.000 1.187 123 D HN -0.538 7.650 8.370 -0.038 0.159 0.451 124 G N 2.286 111.079 108.800 -0.011 0.000 2.199 124 G HA2 -0.449 nan 3.960 nan 0.000 0.254 124 G HA3 -0.449 nan 3.960 nan 0.000 0.254 124 G C -0.003 174.386 174.900 -0.851 0.000 0.982 124 G CA 1.433 46.224 45.100 -0.514 0.000 0.632 124 G HN 0.667 9.085 8.290 0.213 0.000 0.529 125 K N -1.585 118.648 120.400 -0.279 0.000 2.399 125 K HA 0.160 nan 4.320 nan 0.000 0.196 125 K C -0.607 175.924 176.600 -0.116 0.000 1.103 125 K CA 0.378 56.524 56.287 -0.234 0.000 0.986 125 K CB 1.840 34.278 32.500 -0.103 0.000 0.952 125 K HN -0.404 7.756 8.250 -0.013 0.082 0.541 126 H N -1.266 118.092 119.070 0.481 0.000 2.589 126 H HA 0.143 nan 4.556 nan 0.000 0.351 126 H C -1.528 174.148 175.328 0.580 0.000 1.074 126 H CA -0.810 55.569 56.048 0.552 0.000 1.203 126 H CB 2.810 32.926 29.762 0.591 0.000 1.558 126 H HN -0.669 7.919 8.280 0.512 0.000 0.522 127 V N 4.674 124.818 119.914 0.384 0.000 2.439 127 V HA -0.061 nan 4.120 nan 0.000 0.271 127 V C -0.713 175.516 176.094 0.223 0.000 1.040 127 V CA 0.150 62.532 62.300 0.137 0.000 1.002 127 V CB -0.103 31.674 31.823 -0.077 0.000 1.000 127 V HN 0.523 8.899 8.190 0.310 0.000 0.477 128 V N 7.710 127.678 119.914 0.090 0.000 2.583 128 V HA 0.302 nan 4.120 nan 0.000 0.287 128 V C -0.295 175.887 176.094 0.146 0.000 1.051 128 V CA 0.684 62.962 62.300 -0.036 0.000 1.010 128 V CB -0.132 31.545 31.823 -0.243 0.000 0.988 128 V HN 0.439 8.672 8.190 0.071 0.000 0.478 129 F N 0.861 120.779 119.950 -0.054 0.000 3.022 129 F HA 0.498 nan 4.527 nan 0.000 0.351 129 F C -1.888 173.805 175.800 -0.178 0.000 1.170 129 F CA -1.396 56.599 58.000 -0.007 0.000 1.066 129 F CB 2.377 41.334 39.000 -0.071 0.000 1.297 129 F HN 0.502 8.532 8.300 -0.450 0.000 0.519 130 G N -0.949 107.364 108.800 -0.812 0.000 2.550 130 G HA2 0.261 nan 3.960 nan 0.000 0.293 130 G HA3 0.261 nan 3.960 nan 0.000 0.293 130 G C -3.241 171.205 174.900 -0.757 0.000 1.402 130 G CA 0.487 44.896 45.100 -1.153 0.000 0.784 130 G HN -0.810 7.114 8.290 -0.609 0.000 0.482 131 K N -1.770 118.265 120.400 -0.608 0.000 2.557 131 K HA 0.523 nan 4.320 nan 0.000 0.261 131 K C -1.354 175.187 176.600 -0.100 0.000 0.932 131 K CA -1.731 54.424 56.287 -0.221 0.000 0.829 131 K CB 4.176 36.666 32.500 -0.017 0.000 1.358 131 K HN 0.113 7.954 8.250 -0.682 0.000 0.430 132 V N 6.835 126.750 119.914 0.000 0.000 2.493 132 V HA -0.165 nan 4.120 nan 0.000 0.292 132 V C -0.504 175.533 176.094 -0.095 0.000 1.016 132 V CA 1.657 63.927 62.300 -0.051 0.000 1.097 132 V CB -0.635 31.165 31.823 -0.039 0.000 0.947 132 V HN 0.353 8.437 8.190 0.003 0.107 0.479 133 K N 8.248 128.558 120.400 -0.151 0.000 2.063 133 K HA 0.009 nan 4.320 nan 0.000 0.204 133 K C 0.388 176.925 176.600 -0.105 0.000 1.039 133 K CA 1.230 57.453 56.287 -0.107 0.000 0.957 133 K CB 1.277 33.712 32.500 -0.108 0.000 0.764 133 K HN 0.840 8.833 8.250 -0.239 0.113 0.447 134 E N -3.423 116.689 120.200 -0.146 0.000 2.367 134 E HA 0.214 nan 4.350 nan 0.000 0.273 134 E C -1.173 175.341 176.600 -0.144 0.000 0.903 134 E CA -0.530 55.802 56.400 -0.114 0.000 0.764 134 E CB 2.807 32.453 29.700 -0.090 0.000 1.252 134 E HN -0.176 8.062 8.360 -0.203 0.000 0.446 135 G N 1.654 110.397 108.800 -0.095 0.000 2.141 135 G HA2 -0.275 nan 3.960 nan 0.000 0.164 135 G HA3 -0.275 nan 3.960 nan 0.000 0.164 135 G C 0.097 174.961 174.900 -0.060 0.000 1.009 135 G CA 0.326 45.377 45.100 -0.082 0.000 0.677 135 G HN 0.536 8.784 8.290 -0.070 0.000 0.508 136 M N 0.586 120.159 119.600 -0.045 0.000 2.159 136 M HA -0.239 nan 4.480 nan 0.000 0.263 136 M C 0.403 176.701 176.300 -0.005 0.000 1.063 136 M CA 1.609 56.897 55.300 -0.020 0.000 1.110 136 M CB -0.726 31.867 32.600 -0.012 0.000 1.374 136 M HN 0.030 8.291 8.290 -0.049 0.000 0.411 137 N N -1.837 116.859 118.700 -0.006 0.000 2.205 137 N HA -0.301 nan 4.740 nan 0.000 0.186 137 N C 2.138 177.654 175.510 0.010 0.000 1.015 137 N CA 3.066 56.117 53.050 0.002 0.000 0.862 137 N CB -1.456 37.031 38.487 0.000 0.000 0.986 137 N HN 0.500 8.872 8.380 -0.013 0.000 0.429 138 I N -0.283 120.292 120.570 0.008 0.000 2.286 138 I HA -0.270 nan 4.170 nan 0.000 0.245 138 I C 1.731 177.862 176.117 0.023 0.000 1.104 138 I CA 2.138 63.451 61.300 0.023 0.000 1.397 138 I CB -1.140 36.872 38.000 0.020 0.000 1.072 138 I HN -0.489 7.576 8.210 -0.004 0.143 0.417 139 V N 0.605 120.526 119.914 0.012 0.000 2.343 139 V HA -0.511 nan 4.120 nan 0.000 0.247 139 V C 2.162 178.263 176.094 0.012 0.000 1.051 139 V CA 4.993 67.299 62.300 0.009 0.000 1.036 139 V CB -1.098 30.744 31.823 0.031 0.000 0.654 139 V HN -0.333 7.777 8.190 0.006 0.084 0.451 140 E N -1.088 119.122 120.200 0.015 0.000 2.153 140 E HA -0.372 nan 4.350 nan 0.000 0.194 140 E C 2.666 179.269 176.600 0.005 0.000 0.988 140 E CA 3.006 59.412 56.400 0.011 0.000 0.811 140 E CB -0.502 29.203 29.700 0.008 0.000 0.746 140 E HN 0.198 8.567 8.360 0.014 0.000 0.466 141 A N -0.104 122.731 122.820 0.025 0.000 1.898 141 A HA -0.219 nan 4.320 nan 0.000 0.216 141 A C 2.265 179.912 177.584 0.106 0.000 1.181 141 A CA 2.879 54.945 52.037 0.048 0.000 0.620 141 A CB -0.840 18.217 19.000 0.095 0.000 0.819 141 A HN -0.048 8.016 8.150 0.028 0.102 0.442 142 M N -1.146 118.533 119.600 0.131 0.000 2.108 142 M HA -0.485 nan 4.480 nan 0.000 0.261 142 M C 2.463 178.854 176.300 0.151 0.000 1.066 142 M CA 4.040 59.458 55.300 0.197 0.000 1.107 142 M CB -0.334 32.258 32.600 -0.013 0.000 1.356 142 M HN -0.056 8.201 8.290 0.074 0.077 0.406 143 E N -1.229 118.992 120.200 0.034 0.000 2.147 143 E HA -0.394 nan 4.350 nan 0.000 0.199 143 E C 2.545 179.110 176.600 -0.059 0.000 1.005 143 E CA 3.503 59.904 56.400 0.002 0.000 0.810 143 E CB -0.738 28.960 29.700 -0.003 0.000 0.736 143 E HN -0.217 8.156 8.360 0.023 0.000 0.460 144 R N -2.626 117.757 120.500 -0.195 0.000 2.241 144 R HA -0.233 nan 4.340 nan 0.000 0.224 144 R C 2.202 178.171 176.300 -0.551 0.000 1.101 144 R CA 2.222 58.081 56.100 -0.401 0.000 0.995 144 R CB -0.117 29.841 30.300 -0.570 0.000 0.870 144 R HN -0.587 7.445 8.270 -0.167 0.138 0.463 145 F N -3.394 116.561 119.950 0.008 0.000 2.693 145 F HA 0.074 nan 4.527 nan 0.000 0.303 145 F C -0.444 175.368 175.800 0.020 0.000 1.097 145 F CA -0.020 57.989 58.000 0.014 0.000 1.330 145 F CB -0.106 38.902 39.000 0.014 0.000 1.067 145 F HN -0.209 7.880 8.300 -0.069 0.170 0.565 146 G N -1.248 107.611 108.800 0.098 0.000 2.641 146 G HA2 0.587 nan 3.960 nan 0.000 0.239 146 G HA3 0.587 nan 3.960 nan 0.000 0.239 146 G C -2.178 172.757 174.900 0.059 0.000 1.402 146 G CA -1.508 43.643 45.100 0.085 0.000 1.046 146 G HN -0.407 7.832 8.290 0.029 0.068 0.565 147 S N -3.801 111.933 115.700 0.057 0.000 2.636 147 S HA 0.216 nan 4.470 nan 0.000 0.266 147 S C 0.460 175.092 174.600 0.054 0.000 1.147 147 S CA -0.530 57.697 58.200 0.047 0.000 0.815 147 S CB 2.119 65.346 63.200 0.046 0.000 1.119 147 S HN -0.199 8.149 8.310 0.064 0.000 0.470 148 R N 0.853 121.378 120.500 0.043 0.000 2.193 148 R HA -0.171 nan 4.340 nan 0.000 0.229 148 R C 0.004 176.334 176.300 0.049 0.000 1.110 148 R CA 2.404 58.529 56.100 0.043 0.000 0.988 148 R CB -0.886 29.427 30.300 0.021 0.000 0.871 148 R HN 0.684 8.974 8.270 0.033 0.000 0.458 149 N N -6.292 112.436 118.700 0.047 0.000 2.299 149 N HA -0.020 nan 4.740 nan 0.000 0.187 149 N C -0.020 175.528 175.510 0.062 0.000 1.099 149 N CA -0.373 52.706 53.050 0.049 0.000 0.867 149 N CB 0.174 38.684 38.487 0.039 0.000 0.974 149 N HN -0.513 7.869 8.380 0.042 0.024 0.477 150 G N -0.386 108.454 108.800 0.067 0.000 2.232 150 G HA2 -0.369 nan 3.960 nan 0.000 0.226 150 G HA3 -0.369 nan 3.960 nan 0.000 0.226 150 G C -0.717 174.222 174.900 0.065 0.000 0.996 150 G CA -0.193 44.945 45.100 0.063 0.000 0.626 150 G HN 0.215 8.361 8.290 0.067 0.184 0.509 151 K N 2.993 123.434 120.400 0.068 0.000 2.511 151 K HA -0.147 nan 4.320 nan 0.000 0.280 151 K C -0.795 175.858 176.600 0.087 0.000 1.008 151 K CA 0.821 57.153 56.287 0.075 0.000 1.050 151 K CB 0.285 32.824 32.500 0.064 0.000 0.889 151 K HN -0.756 7.659 8.250 0.062 -0.127 0.484 152 T N -2.229 112.385 114.554 0.099 0.000 2.909 152 T HA 0.241 nan 4.350 nan 0.000 0.286 152 T C 0.463 175.236 174.700 0.123 0.000 1.002 152 T CA -1.799 60.376 62.100 0.126 0.000 1.074 152 T CB 0.783 69.726 68.868 0.125 0.000 0.984 152 T HN -0.026 8.272 8.240 0.096 0.000 0.495 153 S N 0.321 116.124 115.700 0.171 0.000 2.501 153 S HA -0.070 nan 4.470 nan 0.000 0.220 153 S C 0.076 174.747 174.600 0.120 0.000 0.997 153 S CA 0.946 59.239 58.200 0.154 0.000 0.919 153 S CB 0.750 64.068 63.200 0.197 0.000 0.778 153 S HN 0.630 8.989 8.310 0.246 0.099 0.523 154 K N -0.610 119.833 120.400 0.072 0.000 2.509 154 K HA 0.321 nan 4.320 nan 0.000 0.266 154 K C -2.257 174.306 176.600 -0.062 0.000 0.987 154 K CA -1.436 54.822 56.287 -0.048 0.000 0.868 154 K CB 3.386 35.746 32.500 -0.233 0.000 1.421 154 K HN -0.827 7.436 8.250 0.097 0.045 0.444 155 K N 2.931 123.295 120.400 -0.060 0.000 2.316 155 K HA 0.024 nan 4.320 nan 0.000 0.289 155 K C -1.082 175.491 176.600 -0.043 0.000 1.070 155 K CA -0.263 56.012 56.287 -0.019 0.000 0.928 155 K CB 0.573 33.068 32.500 -0.009 0.000 1.039 155 K HN 0.208 8.761 8.250 -0.069 -0.344 0.480 156 I N 6.863 127.442 120.570 0.016 0.000 2.304 156 I HA 0.421 nan 4.170 nan 0.000 0.291 156 I C -0.986 175.236 176.117 0.175 0.000 1.018 156 I CA -2.163 59.163 61.300 0.043 0.000 1.260 156 I CB -0.921 37.117 38.000 0.063 0.000 1.390 156 I HN 0.273 8.522 8.210 0.065 0.000 0.475 157 T N 4.034 118.667 114.554 0.131 0.000 2.924 157 T HA 0.784 nan 4.350 nan 0.000 0.291 157 T C -0.802 173.983 174.700 0.142 0.000 1.045 157 T CA -2.555 59.624 62.100 0.133 0.000 1.015 157 T CB 3.159 72.063 68.868 0.060 0.000 1.103 157 T HN 0.721 9.007 8.240 0.076 0.000 0.496 158 I N 2.130 122.742 120.570 0.070 0.000 2.269 158 I HA 0.243 nan 4.170 nan 0.000 0.293 158 I C -0.279 175.839 176.117 0.002 0.000 1.106 158 I CA -0.565 60.725 61.300 -0.016 0.000 1.248 158 I CB -0.836 36.982 38.000 -0.304 0.000 1.444 158 I HN 0.560 8.789 8.210 0.033 0.000 0.497 159 A N 8.927 131.779 122.820 0.053 0.000 1.877 159 A HA -0.264 nan 4.320 nan 0.000 0.216 159 A C -0.768 176.849 177.584 0.056 0.000 1.186 159 A CA 3.113 55.181 52.037 0.053 0.000 0.620 159 A CB 0.291 19.333 19.000 0.070 0.000 0.822 159 A HN 0.842 9.042 8.150 0.083 0.000 0.443 160 D N -5.385 115.070 120.400 0.092 0.000 2.583 160 D HA 0.321 nan 4.640 nan 0.000 0.248 160 D C -2.748 173.592 176.300 0.066 0.000 1.209 160 D CA -0.560 53.501 54.000 0.102 0.000 0.848 160 D CB 3.306 44.222 40.800 0.194 0.000 1.431 160 D HN -0.723 7.722 8.370 0.125 0.000 0.436 161 C N -3.044 116.194 119.300 -0.103 0.000 3.312 161 C HA 1.012 nan 4.460 nan 0.000 0.332 161 C C -1.781 172.844 174.990 -0.608 0.000 1.340 161 C CA -3.056 55.695 59.018 -0.446 0.000 1.265 161 C CB 4.142 31.848 27.740 -0.056 0.000 1.563 161 C HN 0.306 8.507 8.230 -0.049 0.000 0.471 162 G N -1.701 106.549 108.800 -0.917 0.000 2.321 162 G HA2 0.101 nan 3.960 nan 0.000 0.296 162 G HA3 0.101 nan 3.960 nan 0.000 0.296 162 G C -3.642 171.125 174.900 -0.222 0.000 1.287 162 G CA 0.599 45.472 45.100 -0.378 0.000 0.846 162 G HN -0.275 7.304 8.290 -1.185 0.000 0.508 163 Q N -0.460 119.375 119.800 0.058 0.000 2.245 163 Q HA 0.603 nan 4.340 nan 0.000 0.256 163 Q C -0.671 175.474 176.000 0.243 0.000 0.942 163 Q CA -1.527 54.354 55.803 0.131 0.000 0.896 163 Q CB 1.628 30.403 28.738 0.063 0.000 1.272 163 Q HN -0.112 8.203 8.270 0.076 0.000 0.442 164 L N 5.707 127.066 121.223 0.227 0.000 2.349 164 L HA 0.252 nan 4.340 nan 0.000 0.200 164 L C 0.018 176.937 176.870 0.081 0.000 1.064 164 L CA 1.093 56.026 54.840 0.155 0.000 0.821 164 L CB 1.631 43.768 42.059 0.129 0.000 1.027 164 L HN 0.854 9.092 8.230 0.192 0.107 0.476 165 E N 0.000 120.241 120.200 0.069 0.000 2.725 165 E HA 0.000 nan 4.350 nan 0.000 0.291 165 E CA 0.000 56.425 56.400 0.043 0.000 0.976 165 E CB 0.000 29.717 29.700 0.029 0.000 0.812 165 E HN 0.000 8.410 8.360 0.083 0.000 0.440