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_M 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 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.317 55.300 0.029 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 V N 3.934 123.869 119.914 0.036 0.000 2.733 2 V HA 0.501 nan 4.120 nan 0.000 0.306 2 V C -1.753 174.368 176.094 0.046 0.000 1.084 2 V CA -0.785 61.538 62.300 0.038 0.000 0.905 2 V CB 2.990 34.830 31.823 0.029 0.000 1.010 2 V HN 0.660 8.872 8.190 0.037 0.000 0.424 3 N N 4.918 123.652 118.700 0.055 0.000 2.458 3 N HA 0.319 nan 4.740 nan 0.000 0.270 3 N C -2.123 173.412 175.510 0.041 0.000 1.102 3 N CA -2.184 50.902 53.050 0.061 0.000 0.967 3 N CB 0.906 39.443 38.487 0.084 0.000 1.078 3 N HN 0.093 8.506 8.380 0.055 0.000 0.471 4 P HA -0.046 nan 4.420 nan 0.000 0.268 4 P C -1.461 175.862 177.300 0.039 0.000 1.208 4 P CA -0.044 63.083 63.100 0.045 0.000 0.777 4 P CB 0.658 32.392 31.700 0.056 0.000 0.875 5 T N 2.383 116.971 114.554 0.057 0.000 2.847 5 T HA 0.489 nan 4.350 nan 0.000 0.291 5 T C -1.344 173.429 174.700 0.122 0.000 0.998 5 T CA -0.320 61.819 62.100 0.065 0.000 0.967 5 T CB 1.382 70.275 68.868 0.043 0.000 0.954 5 T HN -0.243 7.932 8.240 0.063 0.103 0.441 6 V N 0.986 120.997 119.914 0.162 0.000 2.994 6 V HA 1.205 nan 4.120 nan 0.000 0.318 6 V C -2.105 174.123 176.094 0.224 0.000 1.085 6 V CA -3.812 58.599 62.300 0.186 0.000 0.998 6 V CB 2.450 34.375 31.823 0.169 0.000 1.063 6 V HN 0.465 8.756 8.190 0.168 0.000 0.447 7 F N -2.995 117.047 119.950 0.153 0.000 2.603 7 F HA 1.002 nan 4.527 nan 0.000 0.317 7 F C -2.434 173.595 175.800 0.380 0.000 1.066 7 F CA -3.181 54.880 58.000 0.101 0.000 0.941 7 F CB 3.531 42.560 39.000 0.048 0.000 1.291 7 F HN 0.251 8.422 8.300 -0.215 0.000 0.472 8 F N -0.997 119.064 119.950 0.185 0.000 2.529 8 F HA 0.470 nan 4.527 nan 0.000 0.320 8 F C -1.484 174.477 175.800 0.269 0.000 1.118 8 F CA -3.044 55.064 58.000 0.180 0.000 0.915 8 F CB 3.030 42.235 39.000 0.341 0.000 1.161 8 F HN 0.626 9.127 8.300 0.335 0.000 0.445 9 D N 4.201 124.858 120.400 0.429 0.000 2.373 9 D HA 0.510 nan 4.640 nan 0.000 0.227 9 D C -1.146 175.283 176.300 0.214 0.000 1.091 9 D CA -0.268 53.915 54.000 0.305 0.000 0.840 9 D CB 1.346 42.317 40.800 0.284 0.000 1.060 9 D HN 0.727 9.196 8.370 0.344 0.107 0.502 10 I N 3.274 123.957 120.570 0.188 0.000 2.396 10 I HA 0.508 nan 4.170 nan 0.000 0.292 10 I C -1.521 174.643 176.117 0.079 0.000 0.999 10 I CA -1.780 59.606 61.300 0.143 0.000 1.310 10 I CB 0.446 38.520 38.000 0.125 0.000 1.404 10 I HN 0.688 9.006 8.210 0.180 0.000 0.496 11 A N 7.016 129.868 122.820 0.052 0.000 2.356 11 A HA 0.661 nan 4.320 nan 0.000 0.310 11 A C -2.128 175.434 177.584 -0.037 0.000 1.075 11 A CA -1.498 50.547 52.037 0.013 0.000 0.746 11 A CB 2.966 21.977 19.000 0.019 0.000 1.221 11 A HN 0.880 8.967 8.150 0.067 0.103 0.443 12 V N 3.678 123.540 119.914 -0.086 0.000 2.311 12 V HA 0.292 nan 4.120 nan 0.000 0.275 12 V C -0.056 175.950 176.094 -0.145 0.000 1.022 12 V CA -0.672 61.505 62.300 -0.206 0.000 0.830 12 V CB -1.024 30.599 31.823 -0.333 0.000 1.012 12 V HN 0.143 8.298 8.190 -0.058 0.000 0.452 13 D N 7.477 127.805 120.400 -0.120 0.000 4.486 13 D HA -0.419 nan 4.640 nan 0.000 0.217 13 D C 0.338 176.614 176.300 -0.040 0.000 0.900 13 D CA 3.296 57.253 54.000 -0.072 0.000 2.015 13 D CB -0.614 40.145 40.800 -0.070 0.000 1.125 13 D HN 0.917 9.214 8.370 -0.122 0.000 0.408 14 G N -0.316 108.464 108.800 -0.033 0.000 2.621 14 G HA2 0.114 nan 3.960 nan 0.000 0.209 14 G HA3 0.114 nan 3.960 nan 0.000 0.209 14 G C -0.428 174.466 174.900 -0.009 0.000 1.379 14 G CA -0.150 44.941 45.100 -0.015 0.000 0.766 14 G HN -0.058 8.170 8.290 -0.042 0.037 0.599 15 E N 1.771 121.968 120.200 -0.006 0.000 2.465 15 E HA 0.230 nan 4.350 nan 0.000 0.260 15 E C -1.476 175.127 176.600 0.005 0.000 0.980 15 E CA -1.756 54.646 56.400 0.004 0.000 0.927 15 E CB 0.339 30.046 29.700 0.011 0.000 0.934 15 E HN -0.076 8.278 8.360 -0.009 0.000 0.459 16 P HA -0.136 nan 4.420 nan 0.000 0.260 16 P C -1.374 175.943 177.300 0.028 0.000 1.185 16 P CA 0.615 63.731 63.100 0.026 0.000 0.763 16 P CB 0.434 32.152 31.700 0.031 0.000 0.776 17 L N 5.158 126.401 121.223 0.032 0.000 2.102 17 L HA 0.145 nan 4.340 nan 0.000 0.202 17 L C -0.170 176.726 176.870 0.043 0.000 1.076 17 L CA 0.648 55.512 54.840 0.040 0.000 0.761 17 L CB 1.088 43.171 42.059 0.040 0.000 0.921 17 L HN 0.449 8.594 8.230 0.033 0.105 0.444 18 G N -4.593 104.238 108.800 0.052 0.000 2.324 18 G HA2 -0.115 nan 3.960 nan 0.000 0.293 18 G HA3 -0.115 nan 3.960 nan 0.000 0.293 18 G C -3.438 171.506 174.900 0.073 0.000 1.297 18 G CA -0.463 44.665 45.100 0.047 0.000 0.853 18 G HN -0.938 7.390 8.290 0.063 0.000 0.535 19 R N -0.883 119.649 120.500 0.054 0.000 2.514 19 R HA 0.854 nan 4.340 nan 0.000 0.301 19 R C -1.261 175.045 176.300 0.010 0.000 0.962 19 R CA -0.749 55.402 56.100 0.085 0.000 0.882 19 R CB 2.212 32.545 30.300 0.055 0.000 1.143 19 R HN 0.137 8.421 8.270 0.024 0.000 0.452 20 V N 5.972 125.872 119.914 -0.024 0.000 2.555 20 V HA 0.615 nan 4.120 nan 0.000 0.302 20 V C -1.274 174.516 176.094 -0.507 0.000 1.038 20 V CA -1.651 60.479 62.300 -0.284 0.000 0.887 20 V CB 2.558 34.172 31.823 -0.350 0.000 0.991 20 V HN 0.701 8.949 8.190 0.097 0.000 0.434 21 S N 3.382 118.745 115.700 -0.561 0.000 2.568 21 S HA 0.921 nan 4.470 nan 0.000 0.302 21 S C -1.082 173.080 174.600 -0.731 0.000 1.082 21 S CA -2.383 55.526 58.200 -0.484 0.000 1.009 21 S CB 2.706 65.809 63.200 -0.161 0.000 1.069 21 S HN 0.760 8.789 8.310 -0.469 0.000 0.500 22 F N -0.843 119.027 119.950 -0.133 0.000 2.556 22 F HA 0.496 nan 4.527 nan 0.000 0.314 22 F C -1.770 173.901 175.800 -0.215 0.000 1.106 22 F CA -1.031 56.833 58.000 -0.228 0.000 0.911 22 F CB 4.111 42.912 39.000 -0.331 0.000 1.190 22 F HN 0.843 9.114 8.300 -0.050 0.000 0.448 23 E N 2.199 122.331 120.200 -0.113 0.000 2.227 23 E HA 0.603 nan 4.350 nan 0.000 0.282 23 E C -1.435 174.902 176.600 -0.438 0.000 1.015 23 E CA -1.544 54.734 56.400 -0.202 0.000 0.823 23 E CB 2.409 31.987 29.700 -0.203 0.000 1.081 23 E HN 0.781 9.050 8.360 -0.152 0.000 0.396 24 L N 5.164 126.217 121.223 -0.284 0.000 2.296 24 L HA 0.415 nan 4.340 nan 0.000 0.286 24 L C -0.073 176.711 176.870 -0.143 0.000 1.023 24 L CA -1.591 53.092 54.840 -0.262 0.000 0.812 24 L CB 1.375 43.428 42.059 -0.010 0.000 1.223 24 L HN 0.326 8.472 8.230 -0.140 0.000 0.421 25 F N 3.794 123.759 119.950 0.026 0.000 2.662 25 F HA 0.057 nan 4.527 nan 0.000 0.365 25 F C -0.076 175.750 175.800 0.045 0.000 1.222 25 F CA -1.771 56.242 58.000 0.021 0.000 1.315 25 F CB -2.767 36.230 39.000 -0.005 0.000 1.711 25 F HN 1.001 9.079 8.300 -0.188 0.110 0.651 26 A N 4.102 127.037 122.820 0.192 0.000 2.121 26 A HA -0.260 nan 4.320 nan 0.000 0.218 26 A C 0.584 178.230 177.584 0.105 0.000 1.154 26 A CA 2.457 54.571 52.037 0.128 0.000 0.679 26 A CB -0.736 18.318 19.000 0.090 0.000 0.795 26 A HN 0.074 8.412 8.150 0.165 -0.089 0.458 27 D N -3.345 117.123 120.400 0.114 0.000 2.348 27 D HA -0.171 nan 4.640 nan 0.000 0.216 27 D C 0.844 177.172 176.300 0.047 0.000 0.970 27 D CA 1.526 55.567 54.000 0.069 0.000 0.889 27 D CB -0.040 40.797 40.800 0.063 0.000 0.912 27 D HN -0.379 8.240 8.370 0.152 -0.158 0.524 28 K N -2.722 117.718 120.400 0.067 0.000 2.325 28 K HA 0.246 nan 4.320 nan 0.000 0.203 28 K C 0.784 177.412 176.600 0.047 0.000 1.128 28 K CA 0.280 56.585 56.287 0.030 0.000 0.931 28 K CB 2.829 35.322 32.500 -0.012 0.000 1.125 28 K HN -0.438 7.719 8.250 0.124 0.168 0.487 29 V N -4.725 115.247 119.914 0.095 0.000 2.320 29 V HA 0.638 nan 4.120 nan 0.000 0.257 29 V C -2.047 174.103 176.094 0.093 0.000 0.996 29 V CA -3.618 58.734 62.300 0.087 0.000 0.928 29 V CB -0.939 30.956 31.823 0.119 0.000 1.169 29 V HN -0.006 8.270 8.190 0.143 0.000 0.475 30 P HA -0.201 nan 4.420 nan 0.000 0.218 30 P C 1.237 178.567 177.300 0.050 0.000 1.148 30 P CA 2.978 66.112 63.100 0.057 0.000 0.822 30 P CB 0.158 31.879 31.700 0.035 0.000 0.784 31 K N -2.068 118.349 120.400 0.028 0.000 2.076 31 K HA -0.188 nan 4.320 nan 0.000 0.204 31 K C 2.184 178.831 176.600 0.078 0.000 1.051 31 K CA 3.529 59.814 56.287 -0.004 0.000 0.949 31 K CB 0.101 32.520 32.500 -0.136 0.000 0.726 31 K HN -0.306 8.409 8.250 0.026 -0.449 0.443 32 T N 1.581 116.215 114.554 0.133 0.000 2.821 32 T HA -0.213 nan 4.350 nan 0.000 0.267 32 T C 1.850 176.515 174.700 -0.058 0.000 1.046 32 T CA 4.447 66.617 62.100 0.116 0.000 1.139 32 T CB -0.518 68.390 68.868 0.068 0.000 0.871 32 T HN -0.111 8.548 8.240 0.123 -0.345 0.454 33 A N 1.168 124.014 122.820 0.043 0.000 1.877 33 A HA -0.258 nan 4.320 nan 0.000 0.216 33 A C 1.495 179.131 177.584 0.087 0.000 1.186 33 A CA 3.349 55.447 52.037 0.103 0.000 0.620 33 A CB -0.795 18.286 19.000 0.135 0.000 0.822 33 A HN 0.188 8.389 8.150 0.085 0.000 0.443 34 E N -1.264 118.974 120.200 0.063 0.000 2.085 34 E HA -0.401 nan 4.350 nan 0.000 0.194 34 E C 2.063 178.640 176.600 -0.039 0.000 0.994 34 E CA 2.672 59.090 56.400 0.030 0.000 0.801 34 E CB -0.265 29.468 29.700 0.054 0.000 0.743 34 E HN -0.177 8.225 8.360 0.070 0.000 0.453 35 N N -0.454 118.205 118.700 -0.068 0.000 2.069 35 N HA -0.309 nan 4.740 nan 0.000 0.191 35 N C 1.970 177.437 175.510 -0.072 0.000 1.031 35 N CA 3.289 56.215 53.050 -0.207 0.000 0.852 35 N CB -0.027 38.325 38.487 -0.225 0.000 1.018 35 N HN -0.415 7.971 8.380 0.010 0.000 0.423 36 F N 0.726 120.604 119.950 -0.120 0.000 2.113 36 F HA -0.282 nan 4.527 nan 0.000 0.297 36 F C 1.804 177.599 175.800 -0.009 0.000 1.103 36 F CA 3.518 61.516 58.000 -0.004 0.000 1.248 36 F CB 0.355 39.367 39.000 0.021 0.000 0.999 36 F HN -0.487 7.883 8.300 0.117 0.000 0.475 37 R N -0.162 120.424 120.500 0.144 0.000 2.080 37 R HA -0.530 nan 4.340 nan 0.000 0.236 37 R C 1.981 178.220 176.300 -0.101 0.000 1.137 37 R CA 3.729 59.854 56.100 0.042 0.000 0.943 37 R CB -0.096 30.233 30.300 0.048 0.000 0.846 37 R HN 0.329 8.712 8.270 0.189 0.000 0.431 38 A N -1.529 121.195 122.820 -0.160 0.000 1.933 38 A HA -0.193 nan 4.320 nan 0.000 0.218 38 A C 2.480 179.834 177.584 -0.383 0.000 1.175 38 A CA 2.925 54.810 52.037 -0.254 0.000 0.628 38 A CB -0.684 18.147 19.000 -0.283 0.000 0.814 38 A HN 0.137 8.211 8.150 -0.127 0.000 0.444 39 L N -3.496 117.447 121.223 -0.466 0.000 2.313 39 L HA -0.318 nan 4.340 nan 0.000 0.214 39 L C 2.046 178.496 176.870 -0.701 0.000 1.119 39 L CA 2.516 56.912 54.840 -0.740 0.000 0.809 39 L CB -0.336 41.111 42.059 -1.019 0.000 0.933 39 L HN -0.054 7.947 8.230 -0.383 0.000 0.449 40 S N -1.089 114.373 115.700 -0.397 0.000 2.425 40 S HA -0.199 nan 4.470 nan 0.000 0.225 40 S C 1.105 175.590 174.600 -0.193 0.000 1.024 40 S CA 3.392 61.495 58.200 -0.163 0.000 0.951 40 S CB 0.136 63.306 63.200 -0.049 0.000 0.796 40 S HN 0.030 8.009 8.310 -0.349 0.122 0.498 41 T N -5.643 108.790 114.554 -0.201 0.000 2.985 41 T HA 0.117 nan 4.350 nan 0.000 0.266 41 T C 1.751 176.328 174.700 -0.205 0.000 1.076 41 T CA 0.465 62.467 62.100 -0.164 0.000 1.135 41 T CB 0.560 69.351 68.868 -0.128 0.000 0.890 41 T HN -0.510 7.603 8.240 -0.211 0.000 0.480 42 G N 3.295 111.913 108.800 -0.304 0.000 2.159 42 G HA2 -0.387 nan 3.960 nan 0.000 0.256 42 G HA3 -0.387 nan 3.960 nan 0.000 0.256 42 G C 0.564 175.262 174.900 -0.337 0.000 0.977 42 G CA 0.311 45.199 45.100 -0.354 0.000 0.652 42 G HN -0.067 7.997 8.290 -0.348 0.017 0.531 43 E N 0.291 120.315 120.200 -0.294 0.000 2.267 43 E HA -0.242 nan 4.350 nan 0.000 0.197 43 E C 0.757 177.182 176.600 -0.292 0.000 0.998 43 E CA 2.153 58.408 56.400 -0.242 0.000 0.830 43 E CB -0.421 29.165 29.700 -0.190 0.000 0.751 43 E HN -0.264 7.883 8.360 -0.281 0.045 0.491 44 K N -3.229 116.893 120.400 -0.463 0.000 2.410 44 K HA 0.123 nan 4.320 nan 0.000 0.200 44 K C 0.472 176.763 176.600 -0.516 0.000 1.023 44 K CA -1.418 54.569 56.287 -0.501 0.000 1.149 44 K CB -0.323 31.766 32.500 -0.685 0.000 0.859 44 K HN -0.171 7.688 8.250 -0.571 0.049 0.514 45 G N -1.056 107.497 108.800 -0.412 0.000 2.194 45 G HA2 -0.265 nan 3.960 nan 0.000 0.236 45 G HA3 -0.265 nan 3.960 nan 0.000 0.236 45 G C -1.543 173.293 174.900 -0.106 0.000 0.987 45 G CA 0.283 45.273 45.100 -0.185 0.000 0.635 45 G HN 0.049 8.038 8.290 -0.400 0.062 0.520 46 F N -4.483 115.324 119.950 -0.239 0.000 2.668 46 F HA 0.505 nan 4.527 nan 0.000 0.309 46 F C -2.213 173.223 175.800 -0.607 0.000 1.117 46 F CA -2.809 54.970 58.000 -0.368 0.000 0.951 46 F CB 1.579 40.413 39.000 -0.277 0.000 1.323 46 F HN -0.965 6.675 8.300 -1.003 0.058 0.451 47 G N -1.806 106.515 108.800 -0.798 0.000 2.348 47 G HA2 -0.040 nan 3.960 nan 0.000 0.296 47 G HA3 -0.040 nan 3.960 nan 0.000 0.296 47 G C -1.565 172.819 174.900 -0.861 0.000 1.258 47 G CA 0.380 44.896 45.100 -0.973 0.000 0.868 47 G HN -0.514 7.323 8.290 -0.756 0.000 0.488 48 Y N -1.805 118.230 120.300 -0.441 0.000 2.475 48 Y HA -0.141 nan 4.550 nan 0.000 0.289 48 Y C 0.658 176.406 175.900 -0.252 0.000 1.121 48 Y CA 0.029 57.955 58.100 -0.290 0.000 1.257 48 Y CB 0.874 39.112 38.460 -0.369 0.000 1.026 48 Y HN 0.232 8.168 8.280 -0.573 0.000 0.555 49 K N 0.058 120.396 120.400 -0.103 0.000 2.453 49 K HA -0.373 nan 4.320 nan 0.000 0.280 49 K C 0.848 177.426 176.600 -0.038 0.000 1.045 49 K CA 2.065 58.301 56.287 -0.085 0.000 1.059 49 K CB -0.359 32.089 32.500 -0.087 0.000 0.901 49 K HN -0.487 7.663 8.250 -0.167 0.000 0.475 50 G N 5.735 114.522 108.800 -0.022 0.000 2.254 50 G HA2 -0.382 nan 3.960 nan 0.000 0.225 50 G HA3 -0.382 nan 3.960 nan 0.000 0.225 50 G C -0.612 174.306 174.900 0.030 0.000 1.003 50 G CA -0.058 45.044 45.100 0.004 0.000 0.622 50 G HN 0.940 9.205 8.290 -0.042 0.000 0.507 51 S N 1.133 116.871 115.700 0.064 0.000 2.608 51 S HA 0.229 nan 4.470 nan 0.000 0.261 51 S C -0.618 174.015 174.600 0.054 0.000 1.314 51 S CA 0.208 58.482 58.200 0.123 0.000 0.992 51 S CB 1.507 64.832 63.200 0.208 0.000 0.935 51 S HN -0.187 8.081 8.310 0.041 0.067 0.564 52 C N -3.898 115.448 119.300 0.077 0.000 2.913 52 C HA 1.045 nan 4.460 nan 0.000 0.322 52 C C -0.901 174.127 174.990 0.063 0.000 1.292 52 C CA -2.880 56.207 59.018 0.115 0.000 1.649 52 C CB 3.706 31.519 27.740 0.121 0.000 2.139 52 C HN 0.136 8.440 8.230 0.123 0.000 0.475 53 F N 0.172 120.159 119.950 0.062 0.000 2.411 53 F HA 0.203 nan 4.527 nan 0.000 0.355 53 F C 0.317 176.132 175.800 0.025 0.000 1.117 53 F CA -0.404 57.606 58.000 0.016 0.000 1.139 53 F CB 0.714 39.719 39.000 0.009 0.000 1.120 53 F HN 0.114 8.741 8.300 0.545 0.000 0.493 54 H N 2.038 121.158 119.070 0.083 0.000 2.586 54 H HA 0.164 nan 4.556 nan 0.000 0.273 54 H C -0.475 174.895 175.328 0.071 0.000 0.997 54 H CA -0.548 55.543 56.048 0.071 0.000 1.177 54 H CB 1.482 31.265 29.762 0.034 0.000 1.471 54 H HN 0.244 8.375 8.280 -0.248 0.000 0.538 55 R N -0.504 119.827 120.500 -0.283 0.000 2.549 55 R HA 0.271 nan 4.340 nan 0.000 0.291 55 R C -2.868 173.376 176.300 -0.092 0.000 1.164 55 R CA 0.016 56.015 56.100 -0.169 0.000 0.973 55 R CB 2.862 32.991 30.300 -0.284 0.000 1.210 55 R HN -0.914 7.141 8.270 -0.280 0.047 0.422 56 I N 7.240 127.811 120.570 0.001 0.000 2.447 56 I HA 0.634 nan 4.170 nan 0.000 0.287 56 I C -1.859 174.282 176.117 0.040 0.000 1.023 56 I CA -0.882 60.430 61.300 0.020 0.000 1.083 56 I CB 3.499 41.538 38.000 0.066 0.000 1.245 56 I HN 0.725 8.848 8.210 0.028 0.105 0.434 57 I N 6.803 127.398 120.570 0.042 0.000 2.420 57 I HA 0.385 nan 4.170 nan 0.000 0.282 57 I C -2.440 173.756 176.117 0.132 0.000 1.019 57 I CA -3.452 57.921 61.300 0.121 0.000 1.130 57 I CB 2.364 40.519 38.000 0.259 0.000 1.262 57 I HN 0.715 8.920 8.210 -0.009 0.000 0.454 58 P HA -0.255 nan 4.420 nan 0.000 0.261 58 P C -0.282 177.091 177.300 0.121 0.000 1.173 58 P CA 1.493 64.641 63.100 0.080 0.000 0.760 58 P CB -0.434 31.292 31.700 0.043 0.000 0.783 59 G N 2.435 111.308 108.800 0.121 0.000 2.184 59 G HA2 -0.413 nan 3.960 nan 0.000 0.264 59 G HA3 -0.413 nan 3.960 nan 0.000 0.264 59 G C -1.039 174.021 174.900 0.267 0.000 0.975 59 G CA 0.617 45.807 45.100 0.151 0.000 0.642 59 G HN 0.255 9.142 8.290 0.094 -0.541 0.536 60 F N 1.125 121.128 119.950 0.089 0.000 2.282 60 F HA 0.561 nan 4.527 nan 0.000 0.255 60 F C -2.261 173.603 175.800 0.106 0.000 0.959 60 F CA -0.311 57.761 58.000 0.121 0.000 1.170 60 F CB 2.185 41.253 39.000 0.113 0.000 1.376 60 F HN -0.244 8.151 8.300 0.260 0.060 0.709 61 M N -7.404 112.077 119.600 -0.199 0.000 2.853 61 M HA 0.301 nan 4.480 nan 0.000 0.273 61 M C -2.828 173.382 176.300 -0.150 0.000 1.128 61 M CA -0.818 54.334 55.300 -0.246 0.000 0.814 61 M CB 2.805 35.087 32.600 -0.531 0.000 1.667 61 M HN -0.242 8.005 8.290 -0.071 0.000 0.519 62 C N 0.244 119.540 119.300 -0.007 0.000 2.298 62 C HA 0.726 nan 4.460 nan 0.000 0.323 62 C C -1.393 173.690 174.990 0.156 0.000 1.284 62 C CA -1.034 58.032 59.018 0.080 0.000 1.577 62 C CB 0.063 27.847 27.740 0.073 0.000 2.249 62 C HN 0.578 8.842 8.230 0.058 0.000 0.497 63 Q N 5.534 125.344 119.800 0.017 0.000 2.312 63 Q HA 0.839 nan 4.340 nan 0.000 0.263 63 Q C -1.685 174.087 176.000 -0.380 0.000 0.995 63 Q CA -1.537 54.151 55.803 -0.192 0.000 0.853 63 Q CB 3.475 32.034 28.738 -0.298 0.000 1.300 63 Q HN 0.766 9.017 8.270 -0.032 0.000 0.448 64 G N 1.273 109.609 108.800 -0.774 0.000 2.815 64 G HA2 0.708 nan 3.960 nan 0.000 0.305 64 G HA3 0.708 nan 3.960 nan 0.000 0.305 64 G C -2.124 172.365 174.900 -0.686 0.000 1.277 64 G CA -0.623 43.976 45.100 -0.834 0.000 0.795 64 G HN 0.382 8.070 8.290 -1.002 0.000 0.528 65 G N -2.810 105.841 108.800 -0.248 0.000 2.195 65 G HA2 -0.444 nan 3.960 nan 0.000 0.224 65 G HA3 -0.444 nan 3.960 nan 0.000 0.224 65 G C -1.488 173.577 174.900 0.275 0.000 0.990 65 G CA 0.183 45.462 45.100 0.297 0.000 0.639 65 G HN 0.249 8.378 8.290 -0.267 0.000 0.514 66 D N 1.770 122.207 120.400 0.062 0.000 2.483 66 D HA 0.168 nan 4.640 nan 0.000 0.220 66 D C -0.194 176.036 176.300 -0.116 0.000 1.173 66 D CA -1.951 51.964 54.000 -0.140 0.000 0.964 66 D CB -1.233 39.410 40.800 -0.261 0.000 1.046 66 D HN -0.137 8.210 8.370 0.058 0.058 0.517 67 F N 1.339 121.276 119.950 -0.021 0.000 2.743 67 F HA 0.247 nan 4.527 nan 0.000 0.297 67 F C -0.330 175.340 175.800 -0.217 0.000 1.131 67 F CA 0.312 58.304 58.000 -0.014 0.000 1.426 67 F CB -0.483 38.574 39.000 0.094 0.000 1.116 67 F HN -0.499 7.491 8.300 -0.471 0.027 0.583 68 T N -3.316 110.959 114.554 -0.464 0.000 2.953 68 T HA 0.015 nan 4.350 nan 0.000 0.247 68 T C 1.931 176.324 174.700 -0.512 0.000 1.029 68 T CA 1.330 63.214 62.100 -0.361 0.000 1.144 68 T CB 0.458 69.118 68.868 -0.347 0.000 0.870 68 T HN -0.617 7.335 8.240 -0.648 -0.100 0.446 69 R N -1.614 118.547 120.500 -0.566 0.000 2.279 69 R HA 0.228 nan 4.340 nan 0.000 0.195 69 R C -0.359 175.698 176.300 -0.405 0.000 0.905 69 R CA -1.095 54.767 56.100 -0.397 0.000 1.044 69 R CB 0.579 30.728 30.300 -0.252 0.000 1.056 69 R HN 0.006 8.330 8.270 -0.543 -0.380 0.535 70 H N -4.894 114.101 119.070 -0.126 0.000 3.612 70 H HA -0.279 nan 4.556 nan 0.000 0.212 70 H C -0.342 174.861 175.328 -0.209 0.000 1.041 70 H CA 1.895 57.875 56.048 -0.113 0.000 1.205 70 H CB -1.657 28.084 29.762 -0.034 0.000 1.159 70 H HN -0.294 7.916 8.280 -0.635 -0.310 0.323 71 N N -2.860 115.677 118.700 -0.272 0.000 2.210 71 N HA 0.002 nan 4.740 nan 0.000 0.203 71 N C 0.310 175.493 175.510 -0.545 0.000 1.175 71 N CA -0.297 52.583 53.050 -0.284 0.000 0.894 71 N CB 2.182 40.604 38.487 -0.108 0.000 1.041 71 N HN -0.497 7.782 8.380 -0.297 -0.078 0.506 72 G N -0.479 107.918 108.800 -0.672 0.000 2.260 72 G HA2 -0.177 nan 3.960 nan 0.000 0.179 72 G HA3 -0.177 nan 3.960 nan 0.000 0.179 72 G C 0.368 175.161 174.900 -0.178 0.000 1.002 72 G CA 0.256 45.096 45.100 -0.433 0.000 0.677 72 G HN 0.097 8.396 8.290 -0.556 -0.343 0.486 73 T N -1.956 112.491 114.554 -0.179 0.000 3.122 73 T HA 0.259 nan 4.350 nan 0.000 0.250 73 T C 0.037 174.653 174.700 -0.139 0.000 1.067 73 T CA -0.534 61.495 62.100 -0.118 0.000 0.966 73 T CB 0.279 69.091 68.868 -0.094 0.000 1.002 73 T HN 0.027 8.530 8.240 -0.222 -0.395 0.542 74 G N 1.356 110.038 108.800 -0.198 0.000 3.247 74 G HA2 0.438 nan 3.960 nan 0.000 0.199 74 G HA3 0.438 nan 3.960 nan 0.000 0.199 74 G C -1.327 173.408 174.900 -0.274 0.000 1.172 74 G CA -0.879 44.081 45.100 -0.234 0.000 0.844 74 G HN -0.598 7.841 8.290 -0.233 -0.289 0.619 75 G N -1.249 107.276 108.800 -0.459 0.000 2.663 75 G HA2 -0.226 nan 3.960 nan 0.000 0.686 75 G HA3 -0.226 nan 3.960 nan 0.000 0.686 75 G C -2.464 172.163 174.900 -0.454 0.000 1.288 75 G CA -0.445 44.248 45.100 -0.678 0.000 0.836 75 G HN -0.150 7.852 8.290 -0.480 0.000 0.584 76 K N -1.362 118.823 120.400 -0.358 0.000 2.597 76 K HA 0.489 nan 4.320 nan 0.000 0.282 76 K C -1.709 174.965 176.600 0.123 0.000 0.975 76 K CA -1.236 54.995 56.287 -0.094 0.000 0.867 76 K CB 3.264 35.648 32.500 -0.193 0.000 1.465 76 K HN -0.164 7.827 8.250 -0.431 0.000 0.417 77 S N -1.025 114.761 115.700 0.144 0.000 2.745 77 S HA 0.624 nan 4.470 nan 0.000 0.292 77 S C 1.596 176.213 174.600 0.029 0.000 1.133 77 S CA -1.252 57.018 58.200 0.118 0.000 0.998 77 S CB 2.695 65.998 63.200 0.172 0.000 1.087 77 S HN 0.358 8.735 8.310 0.113 0.000 0.551 78 I N -6.053 114.347 120.570 -0.284 0.000 3.291 78 I HA -0.029 nan 4.170 nan 0.000 0.279 78 I C -0.071 175.822 176.117 -0.373 0.000 1.294 78 I CA 2.079 63.201 61.300 -0.298 0.000 1.428 78 I CB -0.255 37.417 38.000 -0.547 0.000 1.070 78 I HN 0.448 8.718 8.210 -0.468 -0.342 0.478 79 Y N -0.774 119.495 120.300 -0.052 0.000 2.478 79 Y HA 0.213 nan 4.550 nan 0.000 0.261 79 Y C 0.421 176.332 175.900 0.018 0.000 1.127 79 Y CA -0.429 57.640 58.100 -0.053 0.000 1.288 79 Y CB 0.595 38.968 38.460 -0.144 0.000 1.084 79 Y HN -0.484 7.466 8.280 -0.447 0.062 0.530 80 G N -1.371 107.511 108.800 0.136 0.000 2.320 80 G HA2 -0.192 nan 3.960 nan 0.000 0.274 80 G HA3 -0.192 nan 3.960 nan 0.000 0.274 80 G C -1.055 173.899 174.900 0.091 0.000 1.324 80 G CA -0.334 44.824 45.100 0.096 0.000 0.957 80 G HN -0.815 7.535 8.290 0.101 0.000 0.481 81 E N 0.739 120.975 120.200 0.060 0.000 2.086 81 E HA -0.274 nan 4.350 nan 0.000 0.200 81 E C -0.010 176.645 176.600 0.092 0.000 1.012 81 E CA 2.837 59.261 56.400 0.041 0.000 0.812 81 E CB 0.093 29.809 29.700 0.026 0.000 0.743 81 E HN 0.409 8.799 8.360 0.050 0.000 0.453 82 K N -5.693 114.797 120.400 0.150 0.000 2.555 82 K HA 0.511 nan 4.320 nan 0.000 0.279 82 K C -1.698 175.088 176.600 0.310 0.000 0.986 82 K CA -1.384 55.015 56.287 0.185 0.000 0.880 82 K CB 3.452 35.997 32.500 0.074 0.000 1.474 82 K HN -0.659 7.661 8.250 0.151 0.021 0.433 83 F N -4.785 115.215 119.950 0.082 0.000 2.631 83 F HA 0.357 nan 4.527 nan 0.000 0.308 83 F C -1.863 173.949 175.800 0.021 0.000 1.097 83 F CA -2.098 55.935 58.000 0.055 0.000 0.952 83 F CB 2.539 41.599 39.000 0.100 0.000 1.307 83 F HN 0.184 8.498 8.300 0.022 0.000 0.450 84 E N -1.621 118.583 120.200 0.006 0.000 2.492 84 E HA -0.322 nan 4.350 nan 0.000 0.266 84 E C -0.699 175.772 176.600 -0.216 0.000 1.047 84 E CA 0.479 56.831 56.400 -0.080 0.000 0.968 84 E CB 0.030 29.724 29.700 -0.011 0.000 0.960 84 E HN 0.083 8.520 8.360 0.129 0.000 0.452 85 D N 2.956 123.244 120.400 -0.188 0.000 2.338 85 D HA -0.012 nan 4.640 nan 0.000 0.255 85 D C -0.240 175.887 176.300 -0.288 0.000 1.237 85 D CA 0.719 54.549 54.000 -0.284 0.000 0.883 85 D CB -0.009 40.651 40.800 -0.233 0.000 1.087 85 D HN -0.040 8.626 8.370 -0.112 -0.363 0.485 86 E N 6.062 126.114 120.200 -0.248 0.000 2.051 86 E HA -0.359 nan 4.350 nan 0.000 0.192 86 E C -1.058 175.415 176.600 -0.212 0.000 0.991 86 E CA 2.284 58.593 56.400 -0.152 0.000 0.799 86 E CB 0.612 30.280 29.700 -0.053 0.000 0.748 86 E HN 0.673 8.890 8.360 -0.238 0.000 0.449 87 N N -6.554 111.923 118.700 -0.373 0.000 3.501 87 N HA -0.071 nan 4.740 nan 0.000 0.235 87 N C -1.786 173.403 175.510 -0.535 0.000 1.442 87 N CA -0.313 52.538 53.050 -0.331 0.000 0.872 87 N CB 0.755 39.176 38.487 -0.110 0.000 1.414 87 N HN -0.621 7.474 8.380 -0.475 0.000 0.485 88 F N -3.178 116.790 119.950 0.029 0.000 2.818 88 F HA 0.414 nan 4.527 nan 0.000 0.369 88 F C -0.033 175.777 175.800 0.016 0.000 1.327 88 F CA -1.522 56.498 58.000 0.034 0.000 1.211 88 F CB -0.353 38.674 39.000 0.045 0.000 1.036 88 F HN 0.325 8.674 8.300 0.081 0.000 0.510 89 I N 1.917 122.540 120.570 0.088 0.000 2.179 89 I HA -0.372 nan 4.170 nan 0.000 0.242 89 I C 0.164 176.292 176.117 0.019 0.000 1.088 89 I CA 4.477 65.801 61.300 0.041 0.000 1.357 89 I CB 0.289 38.287 38.000 -0.005 0.000 1.051 89 I HN 0.031 8.524 8.210 0.028 -0.267 0.409 90 L N -2.801 118.419 121.223 -0.004 0.000 2.399 90 L HA -0.049 nan 4.340 nan 0.000 0.266 90 L C -1.274 175.578 176.870 -0.030 0.000 1.114 90 L CA -0.183 54.621 54.840 -0.059 0.000 0.804 90 L CB 0.432 42.419 42.059 -0.120 0.000 1.146 90 L HN -0.180 8.054 8.230 0.006 0.000 0.451 91 K N -1.270 119.094 120.400 -0.060 0.000 2.238 91 K HA 0.316 nan 4.320 nan 0.000 0.239 91 K C -0.709 175.826 176.600 -0.109 0.000 0.987 91 K CA -2.322 53.954 56.287 -0.019 0.000 0.857 91 K CB 2.533 35.049 32.500 0.027 0.000 1.154 91 K HN 0.028 8.226 8.250 -0.086 0.000 0.439 92 H N 2.019 121.090 119.070 0.000 0.000 2.914 92 H HA 0.187 nan 4.556 nan 0.000 0.264 92 H C 0.394 175.706 175.328 -0.027 0.000 1.433 92 H CA -0.276 55.757 56.048 -0.026 0.000 1.342 92 H CB -1.569 28.159 29.762 -0.056 0.000 1.582 92 H HN 0.354 9.100 8.280 0.236 -0.324 0.525 93 T N -1.466 113.109 114.554 0.036 0.000 3.081 93 T HA 0.086 nan 4.350 nan 0.000 0.255 93 T C -0.166 174.556 174.700 0.037 0.000 1.113 93 T CA 0.284 62.402 62.100 0.030 0.000 1.082 93 T CB 0.229 69.100 68.868 0.005 0.000 0.939 93 T HN -0.084 8.131 8.240 -0.010 0.019 0.506 94 G N 0.464 109.289 108.800 0.042 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 -3.639 171.290 174.900 0.049 0.000 1.287 94 G CA -0.481 44.646 45.100 0.046 0.000 0.850 94 G HN -0.768 7.549 8.290 0.044 0.000 0.515 95 P HA 0.045 nan 4.420 nan 0.000 0.269 95 P C 0.099 177.419 177.300 0.034 0.000 1.215 95 P CA 0.390 63.521 63.100 0.051 0.000 0.780 95 P CB 0.029 31.758 31.700 0.048 0.000 0.898 96 G N 0.149 108.970 108.800 0.035 0.000 2.184 96 G HA2 -0.482 nan 3.960 nan 0.000 0.264 96 G HA3 -0.482 nan 3.960 nan 0.000 0.264 96 G C -0.508 174.380 174.900 -0.019 0.000 0.975 96 G CA 0.518 45.632 45.100 0.023 0.000 0.642 96 G HN 0.695 9.015 8.290 0.049 0.000 0.536 97 I N 1.656 122.203 120.570 -0.039 0.000 2.529 97 I HA 0.142 nan 4.170 nan 0.000 0.284 97 I C -1.595 174.371 176.117 -0.253 0.000 1.082 97 I CA -0.667 60.559 61.300 -0.124 0.000 1.406 97 I CB -0.281 37.665 38.000 -0.089 0.000 1.405 97 I HN -0.775 7.374 8.210 -0.004 0.059 0.548 98 L N 8.130 129.072 121.223 -0.468 0.000 2.313 98 L HA 0.676 nan 4.340 nan 0.000 0.283 98 L C -2.263 174.042 176.870 -0.942 0.000 1.013 98 L CA -1.222 53.171 54.840 -0.745 0.000 0.816 98 L CB 2.632 44.055 42.059 -1.061 0.000 1.236 98 L HN 0.377 8.247 8.230 -0.459 0.085 0.419 99 S N 4.579 119.795 115.700 -0.807 0.000 2.588 99 S HA 0.689 nan 4.470 nan 0.000 0.275 99 S C -1.813 172.745 174.600 -0.071 0.000 1.130 99 S CA -1.660 56.233 58.200 -0.512 0.000 0.855 99 S CB 2.328 65.067 63.200 -0.769 0.000 1.116 99 S HN 0.427 8.259 8.310 -0.797 0.000 0.472 100 M N 1.975 121.803 119.600 0.381 0.000 2.200 100 M HA 0.219 nan 4.480 nan 0.000 0.355 100 M C -0.924 175.776 176.300 0.667 0.000 1.283 100 M CA -1.982 53.606 55.300 0.479 0.000 1.124 100 M CB -0.346 32.440 32.600 0.308 0.000 1.625 100 M HN 0.382 8.915 8.290 0.404 0.000 0.463 101 A N 3.572 126.756 122.820 0.607 0.000 2.286 101 A HA 0.177 nan 4.320 nan 0.000 0.286 101 A C -2.664 175.142 177.584 0.369 0.000 1.097 101 A CA -0.533 51.833 52.037 0.549 0.000 0.821 101 A CB 1.107 20.313 19.000 0.342 0.000 1.076 101 A HN 0.343 8.684 8.150 0.503 0.111 0.490 102 N N -3.040 115.841 118.700 0.303 0.000 3.179 102 N HA 0.046 nan 4.740 nan 0.000 0.250 102 N C -1.816 173.764 175.510 0.116 0.000 1.507 102 N CA -0.367 52.770 53.050 0.146 0.000 0.883 102 N CB 2.134 40.655 38.487 0.056 0.000 1.435 102 N HN -0.540 8.053 8.380 0.355 0.000 0.532 103 A N -1.018 121.838 122.820 0.060 0.000 3.113 103 A HA 0.362 nan 4.320 nan 0.000 0.307 103 A C -0.899 176.703 177.584 0.029 0.000 1.025 103 A CA -0.575 51.492 52.037 0.051 0.000 1.012 103 A CB -0.099 18.922 19.000 0.035 0.000 1.085 103 A HN 0.153 8.326 8.150 0.038 0.000 0.519 104 G N 0.294 109.104 108.800 0.017 0.000 2.498 104 G HA2 -0.181 nan 3.960 nan 0.000 0.651 104 G HA3 -0.181 nan 3.960 nan 0.000 0.651 104 G C -3.211 171.685 174.900 -0.008 0.000 1.284 104 G CA -0.586 44.515 45.100 0.001 0.000 0.950 104 G HN -0.268 8.301 8.290 0.017 -0.269 0.511 105 P HA -0.147 nan 4.420 nan 0.000 0.268 105 P C -1.137 176.165 177.300 0.004 0.000 1.204 105 P CA 0.190 63.303 63.100 0.022 0.000 0.768 105 P CB -0.400 31.321 31.700 0.035 0.000 0.842 106 N N 1.588 120.280 118.700 -0.014 0.000 2.740 106 N HA -0.459 nan 4.740 nan 0.000 0.248 106 N C -0.717 174.757 175.510 -0.060 0.000 1.062 106 N CA 1.559 54.576 53.050 -0.055 0.000 0.704 106 N CB -1.953 36.521 38.487 -0.021 0.000 0.968 106 N HN 0.475 9.339 8.380 0.000 -0.483 0.547 107 T N -8.675 105.838 114.554 -0.068 0.000 3.331 107 T HA 0.213 nan 4.350 nan 0.000 0.282 107 T C 0.189 174.850 174.700 -0.066 0.000 1.010 107 T CA -1.411 60.664 62.100 -0.042 0.000 0.928 107 T CB 0.300 69.163 68.868 -0.007 0.000 1.154 107 T HN -0.446 7.752 8.240 -0.070 0.000 0.516 108 N N 2.416 120.988 118.700 -0.213 0.000 2.492 108 N HA -0.007 nan 4.740 nan 0.000 0.262 108 N C -0.521 174.971 175.510 -0.030 0.000 1.202 108 N CA 1.537 54.422 53.050 -0.274 0.000 0.926 108 N CB 1.184 39.136 38.487 -0.891 0.000 1.078 108 N HN -0.626 7.514 8.380 -0.304 0.057 0.454 109 G N 1.217 110.107 108.800 0.149 0.000 2.665 109 G HA2 0.319 nan 3.960 nan 0.000 0.204 109 G HA3 0.319 nan 3.960 nan 0.000 0.204 109 G C -1.598 173.504 174.900 0.337 0.000 1.883 109 G CA 0.161 45.404 45.100 0.238 0.000 0.734 109 G HN 0.461 8.834 8.290 0.139 0.000 0.811 110 S N -1.651 114.219 115.700 0.284 0.000 2.649 110 S HA 0.059 nan 4.470 nan 0.000 0.246 110 S C 0.301 175.261 174.600 0.600 0.000 1.057 110 S CA 0.119 58.597 58.200 0.463 0.000 1.051 110 S CB 1.998 65.481 63.200 0.471 0.000 1.018 110 S HN 0.111 8.526 8.310 0.175 0.000 0.569 111 Q N 1.774 121.802 119.800 0.381 0.000 2.332 111 Q HA 0.354 nan 4.340 nan 0.000 0.263 111 Q C -0.641 175.618 176.000 0.432 0.000 0.979 111 Q CA 0.643 56.635 55.803 0.315 0.000 0.885 111 Q CB 1.204 30.044 28.738 0.170 0.000 1.218 111 Q HN -0.323 8.108 8.270 0.268 0.000 0.405 112 F N -0.865 119.286 119.950 0.335 0.000 2.650 112 F HA 1.031 nan 4.527 nan 0.000 0.320 112 F C -2.601 173.415 175.800 0.361 0.000 1.091 112 F CA -2.642 55.575 58.000 0.361 0.000 0.962 112 F CB 3.514 42.760 39.000 0.410 0.000 1.363 112 F HN 0.263 8.352 8.300 -0.352 0.000 0.482 113 F N -5.926 114.084 119.950 0.101 0.000 2.601 113 F HA 0.836 nan 4.527 nan 0.000 0.309 113 F C -2.365 173.501 175.800 0.109 0.000 1.089 113 F CA -2.280 55.706 58.000 -0.023 0.000 0.940 113 F CB 3.217 42.138 39.000 -0.133 0.000 1.273 113 F HN 0.629 8.976 8.300 0.078 0.000 0.450 114 I N 0.258 121.000 120.570 0.286 0.000 2.328 114 I HA 0.406 nan 4.170 nan 0.000 0.287 114 I C -0.432 175.781 176.117 0.159 0.000 1.012 114 I CA -1.622 59.783 61.300 0.176 0.000 1.195 114 I CB 0.885 39.044 38.000 0.265 0.000 1.350 114 I HN 0.714 9.008 8.210 0.318 0.106 0.464 115 C N 9.955 129.330 119.300 0.124 0.000 2.629 115 C HA 0.049 nan 4.460 nan 0.000 0.410 115 C C 1.158 176.207 174.990 0.100 0.000 1.339 115 C CA 0.574 59.678 59.018 0.143 0.000 1.810 115 C CB -1.422 26.410 27.740 0.153 0.000 2.549 115 C HN 0.830 9.081 8.230 0.035 0.000 0.589 116 T N -0.195 114.420 114.554 0.101 0.000 3.244 116 T HA 0.220 nan 4.350 nan 0.000 0.254 116 T C -1.021 173.746 174.700 0.112 0.000 1.024 116 T CA -0.567 61.588 62.100 0.092 0.000 0.920 116 T CB -0.583 68.333 68.868 0.079 0.000 1.042 116 T HN 0.556 8.740 8.240 0.097 0.114 0.572 117 A N 0.422 123.320 122.820 0.130 0.000 2.566 117 A HA 0.137 nan 4.320 nan 0.000 0.290 117 A C -2.652 174.997 177.584 0.109 0.000 1.071 117 A CA -0.626 51.490 52.037 0.132 0.000 0.658 117 A CB 1.976 21.089 19.000 0.188 0.000 1.285 117 A HN -0.727 7.424 8.150 0.136 0.081 0.427 118 K N -0.555 119.899 120.400 0.090 0.000 2.412 118 K HA -0.092 nan 4.320 nan 0.000 0.284 118 K C -0.484 176.087 176.600 -0.049 0.000 1.046 118 K CA 0.681 56.998 56.287 0.050 0.000 0.999 118 K CB 0.009 32.548 32.500 0.066 0.000 0.941 118 K HN 0.155 8.467 8.250 0.102 0.000 0.474 119 T N 3.560 117.990 114.554 -0.208 0.000 3.377 119 T HA 0.342 nan 4.350 nan 0.000 0.270 119 T C 0.658 174.893 174.700 -0.775 0.000 1.586 119 T CA -1.860 59.719 62.100 -0.867 0.000 1.487 119 T CB -0.989 67.453 68.868 -0.710 0.000 0.994 119 T HN 0.405 8.611 8.240 -0.057 0.000 0.689 120 E N 2.103 122.135 120.200 -0.280 0.000 2.409 120 E HA -0.242 nan 4.350 nan 0.000 0.198 120 E C 1.094 177.691 176.600 -0.005 0.000 1.024 120 E CA 2.303 58.665 56.400 -0.063 0.000 0.861 120 E CB -0.829 28.912 29.700 0.069 0.000 0.788 120 E HN 0.416 8.701 8.360 -0.126 0.000 0.521 121 W N -2.409 118.887 121.300 -0.007 0.000 2.611 121 W HA -0.129 nan 4.660 nan 0.000 0.251 121 W C 0.279 176.781 176.519 -0.029 0.000 1.265 121 W CA 0.433 57.763 57.345 -0.025 0.000 1.295 121 W CB -0.664 28.765 29.460 -0.051 0.000 1.129 121 W HN -0.496 7.749 8.180 0.168 0.036 0.630 122 L N -2.550 118.420 121.223 -0.422 0.000 2.567 122 L HA -0.008 nan 4.340 nan 0.000 0.225 122 L C -0.238 176.577 176.870 -0.091 0.000 1.119 122 L CA -0.188 54.469 54.840 -0.306 0.000 0.871 122 L CB -0.376 41.253 42.059 -0.716 0.000 1.036 122 L HN -0.070 7.570 8.230 -0.720 0.157 0.459 123 D N -0.136 120.262 120.400 -0.003 0.000 2.493 123 D HA -0.185 nan 4.640 nan 0.000 0.240 123 D C 0.782 177.080 176.300 -0.003 0.000 1.142 123 D CA 2.162 56.257 54.000 0.158 0.000 0.872 123 D CB -0.248 40.631 40.800 0.132 0.000 1.173 123 D HN -0.868 7.315 8.370 -0.061 0.150 0.467 124 G N 1.739 110.470 108.800 -0.116 0.000 2.199 124 G HA2 -0.439 nan 3.960 nan 0.000 0.254 124 G HA3 -0.439 nan 3.960 nan 0.000 0.254 124 G C -0.042 174.255 174.900 -1.004 0.000 0.982 124 G CA 1.328 46.056 45.100 -0.620 0.000 0.632 124 G HN 0.576 8.916 8.290 0.083 0.000 0.529 125 K N -1.479 118.685 120.400 -0.393 0.000 2.399 125 K HA 0.159 nan 4.320 nan 0.000 0.196 125 K C -0.489 176.051 176.600 -0.099 0.000 1.103 125 K CA 0.479 56.602 56.287 -0.273 0.000 0.986 125 K CB 1.813 34.266 32.500 -0.078 0.000 0.952 125 K HN -0.399 7.710 8.250 -0.096 0.083 0.541 126 H N -1.189 118.114 119.070 0.388 0.000 2.589 126 H HA 0.145 nan 4.556 nan 0.000 0.351 126 H C -1.462 174.235 175.328 0.615 0.000 1.074 126 H CA -0.831 55.539 56.048 0.537 0.000 1.203 126 H CB 2.653 32.752 29.762 0.561 0.000 1.558 126 H HN -0.674 7.867 8.280 0.435 0.000 0.522 127 V N 4.930 125.127 119.914 0.471 0.000 2.415 127 V HA -0.061 nan 4.120 nan 0.000 0.267 127 V C -0.748 175.500 176.094 0.256 0.000 1.042 127 V CA 0.084 62.521 62.300 0.230 0.000 1.000 127 V CB -0.166 31.655 31.823 -0.004 0.000 1.015 127 V HN 0.542 8.959 8.190 0.378 0.000 0.478 128 V N 7.668 127.651 119.914 0.115 0.000 2.530 128 V HA 0.274 nan 4.120 nan 0.000 0.282 128 V C -0.270 175.911 176.094 0.146 0.000 1.048 128 V CA 0.829 63.100 62.300 -0.049 0.000 0.997 128 V CB -0.152 31.526 31.823 -0.241 0.000 0.987 128 V HN 0.467 8.727 8.190 0.117 0.000 0.477 129 F N 1.353 121.282 119.950 -0.034 0.000 2.974 129 F HA 0.502 nan 4.527 nan 0.000 0.357 129 F C -1.896 173.833 175.800 -0.119 0.000 1.114 129 F CA -1.346 56.672 58.000 0.031 0.000 1.099 129 F CB 2.372 41.343 39.000 -0.048 0.000 1.205 129 F HN 0.638 8.614 8.300 -0.539 0.000 0.535 130 G N -1.030 107.295 108.800 -0.792 0.000 2.600 130 G HA2 0.368 nan 3.960 nan 0.000 0.293 130 G HA3 0.368 nan 3.960 nan 0.000 0.293 130 G C -3.267 171.171 174.900 -0.769 0.000 1.408 130 G CA 0.155 44.602 45.100 -1.089 0.000 0.782 130 G HN -0.716 7.171 8.290 -0.672 0.000 0.482 131 K N -1.413 118.591 120.400 -0.660 0.000 2.525 131 K HA 0.598 nan 4.320 nan 0.000 0.254 131 K C -1.280 175.248 176.600 -0.119 0.000 0.934 131 K CA -2.412 53.717 56.287 -0.263 0.000 0.802 131 K CB 4.046 36.486 32.500 -0.100 0.000 1.295 131 K HN 0.362 8.175 8.250 -0.729 0.000 0.433 132 V N 7.406 127.316 119.914 -0.007 0.000 2.493 132 V HA -0.168 nan 4.120 nan 0.000 0.292 132 V C -0.455 175.584 176.094 -0.092 0.000 1.016 132 V CA 1.633 63.907 62.300 -0.042 0.000 1.097 132 V CB -0.640 31.159 31.823 -0.040 0.000 0.947 132 V HN 0.314 8.391 8.190 -0.008 0.108 0.479 133 K N 8.396 128.714 120.400 -0.137 0.000 2.056 133 K HA 0.030 nan 4.320 nan 0.000 0.205 133 K C 0.424 176.968 176.600 -0.093 0.000 1.035 133 K CA 1.347 57.577 56.287 -0.094 0.000 0.955 133 K CB 1.199 33.646 32.500 -0.088 0.000 0.769 133 K HN 0.803 8.801 8.250 -0.211 0.126 0.447 134 E N -3.043 117.081 120.200 -0.127 0.000 2.317 134 E HA 0.232 nan 4.350 nan 0.000 0.270 134 E C -1.281 175.239 176.600 -0.133 0.000 0.885 134 E CA -0.594 55.746 56.400 -0.100 0.000 0.760 134 E CB 2.760 32.415 29.700 -0.075 0.000 1.227 134 E HN -0.117 8.140 8.360 -0.171 0.000 0.434 135 G N 1.882 110.625 108.800 -0.095 0.000 2.164 135 G HA2 -0.246 nan 3.960 nan 0.000 0.154 135 G HA3 -0.246 nan 3.960 nan 0.000 0.154 135 G C 0.578 175.437 174.900 -0.068 0.000 1.014 135 G CA 0.215 45.261 45.100 -0.090 0.000 0.683 135 G HN 0.585 8.833 8.290 -0.069 0.000 0.500 136 M N 1.390 120.959 119.600 -0.052 0.000 2.149 136 M HA -0.286 nan 4.480 nan 0.000 0.261 136 M C 0.371 176.665 176.300 -0.009 0.000 1.064 136 M CA 1.955 57.240 55.300 -0.025 0.000 1.102 136 M CB -0.785 31.807 32.600 -0.014 0.000 1.369 136 M HN 0.084 8.342 8.290 -0.054 0.000 0.408 137 N N -2.008 116.686 118.700 -0.010 0.000 2.272 137 N HA -0.289 nan 4.740 nan 0.000 0.185 137 N C 2.266 177.780 175.510 0.007 0.000 1.014 137 N CA 2.958 56.007 53.050 -0.001 0.000 0.870 137 N CB -1.262 37.223 38.487 -0.002 0.000 0.975 137 N HN 0.393 8.745 8.380 -0.017 0.017 0.433 138 I N -1.009 119.563 120.570 0.003 0.000 2.406 138 I HA -0.182 nan 4.170 nan 0.000 0.249 138 I C 1.611 177.739 176.117 0.017 0.000 1.122 138 I CA 2.070 63.381 61.300 0.017 0.000 1.431 138 I CB -1.234 36.774 38.000 0.013 0.000 1.087 138 I HN 0.053 8.111 8.210 -0.010 0.146 0.424 139 V N 1.258 121.176 119.914 0.006 0.000 2.358 139 V HA -0.490 nan 4.120 nan 0.000 0.246 139 V C 2.061 178.162 176.094 0.011 0.000 1.047 139 V CA 4.658 66.959 62.300 0.003 0.000 1.035 139 V CB -0.774 31.064 31.823 0.025 0.000 0.658 139 V HN -0.367 7.725 8.190 -0.000 0.097 0.452 140 E N -1.189 119.020 120.200 0.014 0.000 2.118 140 E HA -0.430 nan 4.350 nan 0.000 0.195 140 E C 2.347 178.951 176.600 0.007 0.000 0.992 140 E CA 3.111 59.517 56.400 0.010 0.000 0.804 140 E CB -0.392 29.312 29.700 0.007 0.000 0.741 140 E HN 0.150 8.517 8.360 0.012 0.000 0.458 141 A N -1.276 121.562 122.820 0.029 0.000 1.898 141 A HA -0.208 nan 4.320 nan 0.000 0.216 141 A C 2.451 180.121 177.584 0.144 0.000 1.181 141 A CA 2.680 54.754 52.037 0.061 0.000 0.620 141 A CB -0.643 18.419 19.000 0.103 0.000 0.819 141 A HN -0.424 7.644 8.150 0.030 0.100 0.442 142 M N -1.110 118.583 119.600 0.155 0.000 2.108 142 M HA -0.496 nan 4.480 nan 0.000 0.261 142 M C 2.365 178.780 176.300 0.192 0.000 1.066 142 M CA 3.908 59.340 55.300 0.219 0.000 1.107 142 M CB -0.330 32.256 32.600 -0.024 0.000 1.356 142 M HN -0.198 8.065 8.290 0.082 0.077 0.406 143 E N -1.579 118.652 120.200 0.053 0.000 2.108 143 E HA -0.397 nan 4.350 nan 0.000 0.203 143 E C 2.272 178.849 176.600 -0.038 0.000 1.022 143 E CA 3.567 59.976 56.400 0.015 0.000 0.823 143 E CB -0.594 29.106 29.700 -0.000 0.000 0.744 143 E HN -0.016 8.365 8.360 0.034 0.000 0.456 144 R N -3.459 116.938 120.500 -0.172 0.000 2.346 144 R HA -0.169 nan 4.340 nan 0.000 0.208 144 R C 1.285 177.178 176.300 -0.678 0.000 1.052 144 R CA 1.158 57.026 56.100 -0.385 0.000 1.116 144 R CB -0.552 29.486 30.300 -0.438 0.000 1.003 144 R HN -0.659 7.490 8.270 -0.139 0.038 0.482 145 F N -3.403 116.551 119.950 0.007 0.000 2.746 145 F HA 0.143 nan 4.527 nan 0.000 0.320 145 F C -0.506 175.306 175.800 0.020 0.000 1.097 145 F CA -0.149 57.859 58.000 0.013 0.000 1.195 145 F CB 1.214 40.221 39.000 0.012 0.000 1.056 145 F HN -0.504 7.702 8.300 0.011 0.101 0.562 146 G N -0.560 108.309 108.800 0.116 0.000 2.582 146 G HA2 0.328 nan 3.960 nan 0.000 0.232 146 G HA3 0.328 nan 3.960 nan 0.000 0.232 146 G C -2.071 172.868 174.900 0.065 0.000 1.458 146 G CA -0.931 44.225 45.100 0.094 0.000 1.062 146 G HN -0.331 7.994 8.290 0.059 0.000 0.566 147 S N -4.179 111.556 115.700 0.058 0.000 2.643 147 S HA 0.168 nan 4.470 nan 0.000 0.266 147 S C 0.627 175.259 174.600 0.052 0.000 1.130 147 S CA -0.457 57.771 58.200 0.047 0.000 0.817 147 S CB 1.861 65.088 63.200 0.045 0.000 1.107 147 S HN -0.437 7.912 8.310 0.065 0.000 0.471 148 R N 1.266 121.790 120.500 0.041 0.000 2.159 148 R HA -0.232 nan 4.340 nan 0.000 0.237 148 R C -0.534 175.796 176.300 0.050 0.000 1.131 148 R CA 2.448 58.573 56.100 0.042 0.000 0.982 148 R CB -0.523 29.788 30.300 0.019 0.000 0.868 148 R HN 0.683 8.972 8.270 0.032 0.000 0.453 149 N N -5.752 112.976 118.700 0.047 0.000 2.280 149 N HA 0.008 nan 4.740 nan 0.000 0.192 149 N C 0.433 175.978 175.510 0.059 0.000 1.109 149 N CA -0.545 52.535 53.050 0.049 0.000 0.855 149 N CB -0.557 37.954 38.487 0.040 0.000 0.974 149 N HN -0.468 7.899 8.380 0.044 0.039 0.482 150 G N 0.137 108.975 108.800 0.064 0.000 2.225 150 G HA2 -0.422 nan 3.960 nan 0.000 0.254 150 G HA3 -0.422 nan 3.960 nan 0.000 0.254 150 G C -0.537 174.400 174.900 0.062 0.000 0.988 150 G CA 0.078 45.212 45.100 0.057 0.000 0.625 150 G HN 0.349 8.496 8.290 0.068 0.184 0.527 151 K N 2.915 123.355 120.400 0.067 0.000 2.491 151 K HA -0.177 nan 4.320 nan 0.000 0.279 151 K C -0.848 175.805 176.600 0.088 0.000 1.026 151 K CA 0.872 57.203 56.287 0.074 0.000 1.070 151 K CB 0.301 32.839 32.500 0.064 0.000 0.887 151 K HN -0.581 7.868 8.250 0.061 -0.162 0.481 152 T N -1.869 112.745 114.554 0.101 0.000 2.902 152 T HA 0.255 nan 4.350 nan 0.000 0.280 152 T C 0.081 174.855 174.700 0.124 0.000 0.992 152 T CA -1.830 60.346 62.100 0.127 0.000 1.015 152 T CB 1.348 70.289 68.868 0.122 0.000 1.044 152 T HN -0.097 8.202 8.240 0.098 0.000 0.520 153 S N -1.795 114.008 115.700 0.172 0.000 2.497 153 S HA -0.048 nan 4.470 nan 0.000 0.218 153 S C -0.131 174.525 174.600 0.094 0.000 1.023 153 S CA 0.840 59.129 58.200 0.148 0.000 0.913 153 S CB 0.821 64.147 63.200 0.211 0.000 0.800 153 S HN 0.394 8.860 8.310 0.260 0.000 0.505 154 K N -0.016 120.400 120.400 0.027 0.000 2.395 154 K HA 0.359 nan 4.320 nan 0.000 0.247 154 K C -2.064 174.483 176.600 -0.089 0.000 0.973 154 K CA -2.221 54.010 56.287 -0.093 0.000 0.828 154 K CB 2.575 34.886 32.500 -0.315 0.000 1.272 154 K HN -0.936 7.342 8.250 0.047 0.000 0.439 155 K N 3.642 124.000 120.400 -0.070 0.000 2.292 155 K HA 0.013 nan 4.320 nan 0.000 0.290 155 K C -0.886 175.683 176.600 -0.050 0.000 1.083 155 K CA -0.172 56.098 56.287 -0.027 0.000 0.918 155 K CB 0.363 32.853 32.500 -0.016 0.000 1.089 155 K HN 0.088 8.588 8.250 -0.078 -0.297 0.473 156 I N 8.202 128.768 120.570 -0.007 0.000 2.322 156 I HA 0.308 nan 4.170 nan 0.000 0.292 156 I C -0.969 175.243 176.117 0.160 0.000 1.060 156 I CA -1.646 59.660 61.300 0.009 0.000 1.309 156 I CB -1.513 36.499 38.000 0.019 0.000 1.415 156 I HN -0.019 8.214 8.210 0.038 0.000 0.492 157 T N 9.334 123.958 114.554 0.116 0.000 2.887 157 T HA 0.646 nan 4.350 nan 0.000 0.288 157 T C -1.054 173.728 174.700 0.137 0.000 1.021 157 T CA -0.948 61.226 62.100 0.124 0.000 1.000 157 T CB 3.094 71.991 68.868 0.048 0.000 1.034 157 T HN 0.909 9.184 8.240 0.059 0.000 0.467 158 I N 4.189 124.809 120.570 0.083 0.000 2.269 158 I HA 0.248 nan 4.170 nan 0.000 0.293 158 I C -0.731 175.381 176.117 -0.007 0.000 1.106 158 I CA -0.577 60.718 61.300 -0.008 0.000 1.248 158 I CB -1.002 36.813 38.000 -0.308 0.000 1.444 158 I HN 0.802 9.043 8.210 0.052 0.000 0.497 159 A N 9.298 132.145 122.820 0.045 0.000 1.873 159 A HA -0.160 nan 4.320 nan 0.000 0.215 159 A C -0.385 177.226 177.584 0.045 0.000 1.186 159 A CA 2.355 54.417 52.037 0.043 0.000 0.616 159 A CB 0.206 19.243 19.000 0.061 0.000 0.823 159 A HN 0.811 9.008 8.150 0.078 0.000 0.442 160 D N -4.434 116.016 120.400 0.084 0.000 2.552 160 D HA 0.317 nan 4.640 nan 0.000 0.239 160 D C -2.455 173.861 176.300 0.027 0.000 1.139 160 D CA -0.693 53.362 54.000 0.093 0.000 0.914 160 D CB 3.650 44.579 40.800 0.215 0.000 1.461 160 D HN -0.553 7.889 8.370 0.119 0.000 0.462 161 C N -4.266 114.951 119.300 -0.139 0.000 3.284 161 C HA 0.987 nan 4.460 nan 0.000 0.338 161 C C -1.917 172.737 174.990 -0.560 0.000 1.237 161 C CA -3.346 55.389 59.018 -0.472 0.000 1.276 161 C CB 4.122 31.780 27.740 -0.137 0.000 1.601 161 C HN 0.149 8.339 8.230 -0.066 0.000 0.494 162 G N -1.357 106.891 108.800 -0.920 0.000 2.428 162 G HA2 0.169 nan 3.960 nan 0.000 0.304 162 G HA3 0.169 nan 3.960 nan 0.000 0.304 162 G C -3.780 171.050 174.900 -0.116 0.000 1.303 162 G CA 0.664 45.588 45.100 -0.293 0.000 0.825 162 G HN -0.292 7.129 8.290 -1.448 0.000 0.484 163 Q N -0.249 119.621 119.800 0.117 0.000 2.307 163 Q HA 0.507 nan 4.340 nan 0.000 0.262 163 Q C -0.422 175.715 176.000 0.228 0.000 0.961 163 Q CA -1.663 54.234 55.803 0.157 0.000 0.882 163 Q CB 1.364 30.147 28.738 0.075 0.000 1.264 163 Q HN -0.101 8.240 8.270 0.118 0.000 0.446 164 L N 6.895 128.261 121.223 0.238 0.000 2.084 164 L HA 0.018 nan 4.340 nan 0.000 0.202 164 L C 0.257 177.176 176.870 0.082 0.000 1.074 164 L CA 1.829 56.760 54.840 0.151 0.000 0.757 164 L CB 0.975 43.111 42.059 0.128 0.000 0.918 164 L HN 0.749 9.121 8.230 0.238 0.000 0.444 165 E N 0.000 120.244 120.200 0.073 0.000 2.725 165 E HA 0.000 nan 4.350 nan 0.000 0.291 165 E CA 0.000 56.428 56.400 0.047 0.000 0.976 165 E CB 0.000 29.720 29.700 0.033 0.000 0.812 165 E HN 0.000 8.412 8.360 0.087 0.000 0.440