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_I 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 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 V N 2.043 121.976 119.914 0.033 0.000 2.769 2 V HA 0.255 nan 4.120 nan 0.000 0.312 2 V C -1.705 174.416 176.094 0.045 0.000 1.061 2 V CA -0.575 61.747 62.300 0.037 0.000 0.931 2 V CB 2.403 34.244 31.823 0.030 0.000 1.010 2 V HN 0.242 8.451 8.190 0.031 0.000 0.433 3 N N 4.317 123.050 118.700 0.055 0.000 2.488 3 N HA 0.354 nan 4.740 nan 0.000 0.274 3 N C -1.656 173.877 175.510 0.038 0.000 1.111 3 N CA -1.952 51.134 53.050 0.058 0.000 0.974 3 N CB 0.696 39.235 38.487 0.086 0.000 1.089 3 N HN 0.084 8.498 8.380 0.056 0.000 0.465 4 P HA 0.049 nan 4.420 nan 0.000 0.274 4 P C -1.468 175.852 177.300 0.032 0.000 1.231 4 P CA -0.273 62.850 63.100 0.038 0.000 0.790 4 P CB 1.090 32.818 31.700 0.046 0.000 0.951 5 T N 0.660 115.245 114.554 0.053 0.000 2.792 5 T HA 0.558 nan 4.350 nan 0.000 0.280 5 T C -1.275 173.498 174.700 0.122 0.000 0.990 5 T CA -0.404 61.737 62.100 0.068 0.000 0.960 5 T CB 1.938 70.838 68.868 0.054 0.000 0.939 5 T HN -0.056 8.097 8.240 0.058 0.121 0.439 6 V N -0.070 119.943 119.914 0.164 0.000 2.919 6 V HA 1.191 nan 4.120 nan 0.000 0.316 6 V C -2.123 174.119 176.094 0.245 0.000 1.077 6 V CA -3.706 58.702 62.300 0.180 0.000 0.977 6 V CB 2.645 34.565 31.823 0.162 0.000 1.039 6 V HN 0.459 8.752 8.190 0.171 0.000 0.441 7 F N -2.765 117.293 119.950 0.179 0.000 2.593 7 F HA 1.011 nan 4.527 nan 0.000 0.320 7 F C -2.379 173.655 175.800 0.391 0.000 1.060 7 F CA -3.318 54.765 58.000 0.138 0.000 0.940 7 F CB 3.449 42.496 39.000 0.078 0.000 1.268 7 F HN 0.231 8.379 8.300 -0.253 0.000 0.475 8 F N -0.984 119.133 119.950 0.280 0.000 2.518 8 F HA 0.439 nan 4.527 nan 0.000 0.323 8 F C -1.477 174.505 175.800 0.303 0.000 1.129 8 F CA -2.967 55.184 58.000 0.250 0.000 0.920 8 F CB 2.979 42.201 39.000 0.370 0.000 1.160 8 F HN 0.766 9.314 8.300 0.412 0.000 0.440 9 D N 4.755 125.428 120.400 0.455 0.000 2.412 9 D HA 0.452 nan 4.640 nan 0.000 0.224 9 D C -0.946 175.484 176.300 0.217 0.000 1.093 9 D CA 0.124 54.306 54.000 0.304 0.000 0.850 9 D CB 1.365 42.328 40.800 0.272 0.000 1.046 9 D HN 0.672 9.181 8.370 0.410 0.106 0.507 10 I N 3.321 124.007 120.570 0.194 0.000 2.519 10 I HA 0.403 nan 4.170 nan 0.000 0.287 10 I C -1.470 174.699 176.117 0.086 0.000 1.047 10 I CA -1.318 60.071 61.300 0.148 0.000 1.381 10 I CB -0.030 38.043 38.000 0.123 0.000 1.417 10 I HN 0.691 9.015 8.210 0.191 0.000 0.540 11 A N 6.337 129.192 122.820 0.058 0.000 2.393 11 A HA 0.713 nan 4.320 nan 0.000 0.306 11 A C -2.233 175.329 177.584 -0.037 0.000 1.050 11 A CA -1.375 50.672 52.037 0.016 0.000 0.724 11 A CB 3.349 22.361 19.000 0.021 0.000 1.248 11 A HN 0.662 8.857 8.150 0.075 0.000 0.424 12 V N 2.273 122.130 119.914 -0.095 0.000 2.398 12 V HA 0.292 nan 4.120 nan 0.000 0.286 12 V C -0.632 175.367 176.094 -0.157 0.000 1.026 12 V CA -1.210 60.957 62.300 -0.221 0.000 0.868 12 V CB 1.012 32.593 31.823 -0.404 0.000 0.982 12 V HN 0.413 8.561 8.190 -0.069 0.000 0.443 13 D N 6.075 126.391 120.400 -0.140 0.000 2.702 13 D HA -0.412 nan 4.640 nan 0.000 0.233 13 D C 0.778 177.049 176.300 -0.049 0.000 1.164 13 D CA 1.868 55.818 54.000 -0.084 0.000 0.638 13 D CB -0.724 40.023 40.800 -0.087 0.000 1.041 13 D HN 0.623 8.897 8.370 -0.160 0.000 0.422 14 G N -4.419 104.359 108.800 -0.037 0.000 2.579 14 G HA2 -0.510 nan 3.960 nan 0.000 0.222 14 G HA3 -0.510 nan 3.960 nan 0.000 0.222 14 G C -0.395 174.497 174.900 -0.013 0.000 1.201 14 G CA 0.210 45.299 45.100 -0.018 0.000 0.710 14 G HN 0.176 8.430 8.290 -0.041 0.011 0.516 15 E N 3.360 123.548 120.200 -0.020 0.000 2.344 15 E HA 0.280 nan 4.350 nan 0.000 0.270 15 E C -1.846 174.752 176.600 -0.003 0.000 1.021 15 E CA -2.812 53.583 56.400 -0.008 0.000 0.887 15 E CB 0.140 29.836 29.700 -0.007 0.000 0.997 15 E HN -0.421 7.848 8.360 -0.031 0.072 0.429 16 P HA -0.040 nan 4.420 nan 0.000 0.266 16 P C -1.373 175.942 177.300 0.025 0.000 1.215 16 P CA 0.405 63.518 63.100 0.023 0.000 0.763 16 P CB 0.391 32.107 31.700 0.026 0.000 0.806 17 L N 5.707 126.949 121.223 0.031 0.000 2.116 17 L HA 0.264 nan 4.340 nan 0.000 0.200 17 L C -0.165 176.732 176.870 0.044 0.000 1.084 17 L CA 0.710 55.574 54.840 0.040 0.000 0.766 17 L CB 1.150 43.236 42.059 0.044 0.000 0.930 17 L HN 0.450 8.599 8.230 0.036 0.102 0.453 18 G N -5.273 103.560 108.800 0.054 0.000 2.342 18 G HA2 -0.033 nan 3.960 nan 0.000 0.297 18 G HA3 -0.033 nan 3.960 nan 0.000 0.297 18 G C -3.478 171.467 174.900 0.074 0.000 1.313 18 G CA -0.238 44.891 45.100 0.048 0.000 0.830 18 G HN -0.869 7.461 8.290 0.066 0.000 0.506 19 R N -1.108 119.426 120.500 0.056 0.000 2.589 19 R HA 0.834 nan 4.340 nan 0.000 0.293 19 R C -1.161 175.150 176.300 0.017 0.000 0.963 19 R CA -0.771 55.382 56.100 0.088 0.000 0.905 19 R CB 2.333 32.668 30.300 0.059 0.000 1.144 19 R HN 0.129 8.414 8.270 0.026 0.000 0.459 20 V N 6.036 125.947 119.914 -0.004 0.000 2.495 20 V HA 0.563 nan 4.120 nan 0.000 0.298 20 V C -1.402 174.435 176.094 -0.429 0.000 1.031 20 V CA -1.599 60.548 62.300 -0.254 0.000 0.871 20 V CB 2.022 33.639 31.823 -0.344 0.000 0.988 20 V HN 0.682 8.943 8.190 0.119 0.000 0.432 21 S N 4.025 119.444 115.700 -0.469 0.000 2.621 21 S HA 1.002 nan 4.470 nan 0.000 0.302 21 S C -0.949 173.273 174.600 -0.630 0.000 1.093 21 S CA -2.281 55.697 58.200 -0.370 0.000 1.017 21 S CB 2.472 65.606 63.200 -0.109 0.000 1.077 21 S HN 0.666 8.632 8.310 -0.393 0.108 0.517 22 F N -1.358 118.517 119.950 -0.126 0.000 2.578 22 F HA 0.551 nan 4.527 nan 0.000 0.311 22 F C -1.591 174.077 175.800 -0.219 0.000 1.094 22 F CA -0.946 56.915 58.000 -0.230 0.000 0.923 22 F CB 4.373 43.163 39.000 -0.349 0.000 1.230 22 F HN 0.839 9.157 8.300 0.030 0.000 0.450 23 E N 1.973 122.104 120.200 -0.116 0.000 2.197 23 E HA 0.660 nan 4.350 nan 0.000 0.281 23 E C -1.422 174.885 176.600 -0.489 0.000 0.995 23 E CA -1.633 54.639 56.400 -0.215 0.000 0.808 23 E CB 2.595 32.182 29.700 -0.189 0.000 1.093 23 E HN 0.769 9.038 8.360 -0.151 0.000 0.394 24 L N 5.401 126.419 121.223 -0.341 0.000 2.296 24 L HA 0.429 nan 4.340 nan 0.000 0.286 24 L C -0.126 176.595 176.870 -0.248 0.000 1.023 24 L CA -1.524 53.104 54.840 -0.354 0.000 0.812 24 L CB 1.553 43.573 42.059 -0.064 0.000 1.223 24 L HN 0.502 8.629 8.230 -0.172 0.000 0.421 25 F N 3.926 123.875 119.950 -0.003 0.000 2.661 25 F HA 0.095 nan 4.527 nan 0.000 0.356 25 F C -0.068 175.755 175.800 0.037 0.000 1.244 25 F CA -2.130 55.873 58.000 0.005 0.000 1.290 25 F CB -2.720 36.267 39.000 -0.022 0.000 1.677 25 F HN 1.014 8.977 8.300 -0.376 0.112 0.649 26 A N 4.390 127.315 122.820 0.175 0.000 2.067 26 A HA -0.273 nan 4.320 nan 0.000 0.219 26 A C 0.620 178.268 177.584 0.107 0.000 1.158 26 A CA 2.595 54.707 52.037 0.124 0.000 0.661 26 A CB -0.733 18.319 19.000 0.087 0.000 0.801 26 A HN 0.132 8.445 8.150 0.146 -0.075 0.452 27 D N -3.265 117.206 120.400 0.119 0.000 2.312 27 D HA -0.170 nan 4.640 nan 0.000 0.211 27 D C 0.904 177.239 176.300 0.058 0.000 0.964 27 D CA 1.586 55.631 54.000 0.076 0.000 0.877 27 D CB 0.009 40.850 40.800 0.068 0.000 0.924 27 D HN -0.365 8.249 8.370 0.158 -0.149 0.515 28 K N -2.604 117.847 120.400 0.085 0.000 2.286 28 K HA 0.228 nan 4.320 nan 0.000 0.203 28 K C 0.712 177.349 176.600 0.061 0.000 1.078 28 K CA 0.428 56.746 56.287 0.052 0.000 0.957 28 K CB 2.862 35.381 32.500 0.031 0.000 1.018 28 K HN -0.421 7.746 8.250 0.145 0.170 0.484 29 V N -4.826 115.152 119.914 0.107 0.000 2.384 29 V HA 0.626 nan 4.120 nan 0.000 0.257 29 V C -2.107 174.051 176.094 0.105 0.000 0.969 29 V CA -3.605 58.753 62.300 0.097 0.000 0.910 29 V CB -0.940 30.962 31.823 0.131 0.000 1.150 29 V HN -0.007 8.274 8.190 0.152 0.000 0.481 30 P HA -0.212 nan 4.420 nan 0.000 0.215 30 P C 1.261 178.602 177.300 0.068 0.000 1.153 30 P CA 2.956 66.096 63.100 0.068 0.000 0.853 30 P CB 0.242 31.966 31.700 0.042 0.000 0.788 31 K N -2.104 118.324 120.400 0.048 0.000 2.031 31 K HA -0.219 nan 4.320 nan 0.000 0.205 31 K C 2.664 179.337 176.600 0.123 0.000 1.049 31 K CA 3.548 59.853 56.287 0.030 0.000 0.939 31 K CB 0.075 32.508 32.500 -0.112 0.000 0.717 31 K HN -0.274 8.433 8.250 0.038 -0.434 0.438 32 T N 1.744 116.402 114.554 0.173 0.000 2.777 32 T HA -0.233 nan 4.350 nan 0.000 0.266 32 T C 1.713 176.423 174.700 0.016 0.000 1.040 32 T CA 4.494 66.701 62.100 0.178 0.000 1.141 32 T CB -0.432 68.498 68.868 0.102 0.000 0.868 32 T HN -0.030 8.664 8.240 0.151 -0.363 0.444 33 A N 0.852 123.735 122.820 0.106 0.000 1.902 33 A HA -0.240 nan 4.320 nan 0.000 0.217 33 A C 1.700 179.364 177.584 0.133 0.000 1.181 33 A CA 3.258 55.397 52.037 0.170 0.000 0.623 33 A CB -0.823 18.277 19.000 0.166 0.000 0.818 33 A HN 0.082 8.311 8.150 0.132 0.000 0.443 34 E N -1.336 118.918 120.200 0.089 0.000 2.110 34 E HA -0.363 nan 4.350 nan 0.000 0.193 34 E C 2.013 178.592 176.600 -0.034 0.000 0.988 34 E CA 2.416 58.842 56.400 0.044 0.000 0.804 34 E CB -0.289 29.450 29.700 0.066 0.000 0.745 34 E HN -0.035 8.383 8.360 0.096 0.000 0.458 35 N N -0.185 118.481 118.700 -0.056 0.000 2.069 35 N HA -0.298 nan 4.740 nan 0.000 0.191 35 N C 1.963 177.427 175.510 -0.075 0.000 1.031 35 N CA 3.266 56.196 53.050 -0.200 0.000 0.852 35 N CB -0.035 38.339 38.487 -0.189 0.000 1.018 35 N HN -0.348 8.047 8.380 0.024 0.000 0.423 36 F N 0.830 120.720 119.950 -0.101 0.000 2.134 36 F HA -0.326 nan 4.527 nan 0.000 0.299 36 F C 1.564 177.356 175.800 -0.013 0.000 1.097 36 F CA 3.539 61.543 58.000 0.006 0.000 1.264 36 F CB 0.343 39.377 39.000 0.057 0.000 1.001 36 F HN -0.435 7.955 8.300 0.151 0.000 0.479 37 R N -0.472 120.093 120.500 0.109 0.000 2.082 37 R HA -0.517 nan 4.340 nan 0.000 0.234 37 R C 1.966 178.181 176.300 -0.142 0.000 1.136 37 R CA 3.677 59.782 56.100 0.007 0.000 0.935 37 R CB -0.083 30.238 30.300 0.034 0.000 0.842 37 R HN 0.189 8.560 8.270 0.169 0.000 0.430 38 A N -1.342 121.365 122.820 -0.188 0.000 1.978 38 A HA -0.228 nan 4.320 nan 0.000 0.220 38 A C 2.521 179.860 177.584 -0.408 0.000 1.170 38 A CA 2.935 54.806 52.037 -0.277 0.000 0.636 38 A CB -0.805 18.015 19.000 -0.300 0.000 0.810 38 A HN 0.053 8.112 8.150 -0.152 0.000 0.448 39 L N -3.415 117.512 121.223 -0.493 0.000 2.217 39 L HA -0.354 nan 4.340 nan 0.000 0.211 39 L C 2.230 178.675 176.870 -0.708 0.000 1.107 39 L CA 2.584 56.970 54.840 -0.757 0.000 0.783 39 L CB -0.395 41.037 42.059 -1.044 0.000 0.919 39 L HN -0.190 7.780 8.230 -0.413 0.013 0.442 40 S N -0.608 114.828 115.700 -0.440 0.000 2.387 40 S HA -0.306 nan 4.470 nan 0.000 0.226 40 S C 1.130 175.598 174.600 -0.219 0.000 1.026 40 S CA 3.495 61.574 58.200 -0.202 0.000 0.972 40 S CB 0.311 63.435 63.200 -0.126 0.000 0.814 40 S HN -0.047 7.923 8.310 -0.424 0.086 0.477 41 T N -5.938 108.478 114.554 -0.230 0.000 3.014 41 T HA 0.115 nan 4.350 nan 0.000 0.263 41 T C 1.572 176.135 174.700 -0.228 0.000 1.078 41 T CA 0.482 62.468 62.100 -0.189 0.000 1.135 41 T CB 0.649 69.426 68.868 -0.153 0.000 0.895 41 T HN -0.511 7.583 8.240 -0.243 0.000 0.480 42 G N 2.282 110.884 108.800 -0.330 0.000 2.143 42 G HA2 -0.317 nan 3.960 nan 0.000 0.248 42 G HA3 -0.317 nan 3.960 nan 0.000 0.248 42 G C 0.750 175.436 174.900 -0.358 0.000 0.991 42 G CA 0.649 45.521 45.100 -0.381 0.000 0.689 42 G HN 0.008 8.071 8.290 -0.378 0.000 0.522 43 E N -0.134 119.871 120.200 -0.325 0.000 2.204 43 E HA -0.213 nan 4.350 nan 0.000 0.195 43 E C 0.760 177.176 176.600 -0.306 0.000 0.990 43 E CA 2.073 58.315 56.400 -0.263 0.000 0.821 43 E CB -0.359 29.215 29.700 -0.209 0.000 0.750 43 E HN -0.401 7.729 8.360 -0.324 0.036 0.477 44 K N -2.431 117.682 120.400 -0.478 0.000 2.417 44 K HA 0.047 nan 4.320 nan 0.000 0.196 44 K C 0.154 176.456 176.600 -0.498 0.000 1.023 44 K CA -1.087 54.903 56.287 -0.496 0.000 1.122 44 K CB -0.180 31.915 32.500 -0.675 0.000 0.850 44 K HN -0.118 7.739 8.250 -0.597 0.034 0.521 45 G N -0.145 108.394 108.800 -0.435 0.000 2.938 45 G HA2 -0.315 nan 3.960 nan 0.000 0.234 45 G HA3 -0.315 nan 3.960 nan 0.000 0.234 45 G C -0.860 173.841 174.900 -0.332 0.000 1.707 45 G CA -0.270 44.688 45.100 -0.235 0.000 1.299 45 G HN -0.224 7.614 8.290 -0.441 0.188 0.515 46 F N 1.636 121.457 119.950 -0.215 0.000 2.682 46 F HA -0.075 nan 4.527 nan 0.000 0.328 46 F C -0.912 174.494 175.800 -0.656 0.000 1.207 46 F CA -0.313 57.452 58.000 -0.392 0.000 1.379 46 F CB -0.043 38.781 39.000 -0.293 0.000 1.100 46 F HN 0.024 8.501 8.300 0.294 0.000 0.621 47 G N -2.096 106.162 108.800 -0.903 0.000 2.317 47 G HA2 -0.103 nan 3.960 nan 0.000 0.293 47 G HA3 -0.103 nan 3.960 nan 0.000 0.293 47 G C -1.529 172.909 174.900 -0.770 0.000 1.287 47 G CA -0.213 44.307 45.100 -0.967 0.000 0.850 47 G HN -0.585 7.135 8.290 -0.952 0.000 0.515 48 Y N -2.709 117.357 120.300 -0.391 0.000 2.561 48 Y HA -0.153 nan 4.550 nan 0.000 0.291 48 Y C 0.328 176.095 175.900 -0.222 0.000 1.141 48 Y CA -0.099 57.856 58.100 -0.241 0.000 1.303 48 Y CB 0.675 38.958 38.460 -0.294 0.000 1.015 48 Y HN -0.010 7.919 8.280 -0.586 0.000 0.547 49 K N 0.225 120.576 120.400 -0.082 0.000 2.436 49 K HA -0.394 nan 4.320 nan 0.000 0.282 49 K C 0.741 177.332 176.600 -0.015 0.000 1.044 49 K CA 2.057 58.304 56.287 -0.066 0.000 1.028 49 K CB -0.332 32.123 32.500 -0.076 0.000 0.919 49 K HN -0.444 7.665 8.250 -0.157 0.047 0.474 50 G N 5.698 114.500 108.800 0.003 0.000 2.213 50 G HA2 -0.373 nan 3.960 nan 0.000 0.236 50 G HA3 -0.373 nan 3.960 nan 0.000 0.236 50 G C -0.589 174.358 174.900 0.078 0.000 0.991 50 G CA 0.176 45.297 45.100 0.035 0.000 0.629 50 G HN 0.948 9.228 8.290 -0.016 0.000 0.517 51 S N 1.076 116.842 115.700 0.110 0.000 2.624 51 S HA 0.362 nan 4.470 nan 0.000 0.263 51 S C -0.644 174.013 174.600 0.096 0.000 1.287 51 S CA -0.803 57.507 58.200 0.184 0.000 0.990 51 S CB 1.472 64.806 63.200 0.224 0.000 0.950 51 S HN -0.238 7.947 8.310 0.071 0.168 0.561 52 C N -0.962 118.417 119.300 0.133 0.000 2.562 52 C HA 0.764 nan 4.460 nan 0.000 0.332 52 C C -0.116 174.902 174.990 0.048 0.000 1.201 52 C CA -1.428 57.669 59.018 0.130 0.000 1.803 52 C CB 2.379 30.210 27.740 0.151 0.000 2.328 52 C HN 0.315 8.681 8.230 0.225 0.000 0.500 53 F N 2.373 122.363 119.950 0.066 0.000 2.438 53 F HA 0.024 nan 4.527 nan 0.000 0.360 53 F C 0.348 176.156 175.800 0.014 0.000 1.118 53 F CA 0.178 58.182 58.000 0.006 0.000 1.164 53 F CB -0.146 38.866 39.000 0.019 0.000 1.131 53 F HN 0.135 8.730 8.300 0.491 0.000 0.527 54 H N 2.666 121.782 119.070 0.077 0.000 2.551 54 H HA 0.043 nan 4.556 nan 0.000 0.266 54 H C -0.497 174.874 175.328 0.071 0.000 0.964 54 H CA 0.126 56.215 56.048 0.068 0.000 1.180 54 H CB 1.075 30.853 29.762 0.026 0.000 1.408 54 H HN -0.090 8.115 8.280 -0.124 0.000 0.563 55 R N -1.138 119.198 120.500 -0.273 0.000 2.512 55 R HA 0.321 nan 4.340 nan 0.000 0.291 55 R C -2.857 173.391 176.300 -0.088 0.000 1.097 55 R CA -0.217 55.794 56.100 -0.149 0.000 0.940 55 R CB 3.056 33.214 30.300 -0.237 0.000 1.198 55 R HN -0.930 7.108 8.270 -0.320 0.040 0.429 56 I N 7.131 127.701 120.570 -0.001 0.000 2.499 56 I HA 0.657 nan 4.170 nan 0.000 0.288 56 I C -1.842 174.292 176.117 0.029 0.000 1.048 56 I CA -0.853 60.455 61.300 0.014 0.000 1.062 56 I CB 3.742 41.776 38.000 0.057 0.000 1.238 56 I HN 0.617 8.740 8.210 0.026 0.102 0.426 57 I N 6.831 127.417 120.570 0.027 0.000 2.411 57 I HA 0.389 nan 4.170 nan 0.000 0.284 57 I C -2.475 173.710 176.117 0.114 0.000 1.012 57 I CA -3.460 57.900 61.300 0.101 0.000 1.119 57 I CB 2.784 40.915 38.000 0.220 0.000 1.261 57 I HN 0.712 8.908 8.210 -0.024 0.000 0.448 58 P HA -0.220 nan 4.420 nan 0.000 0.261 58 P C -0.209 177.158 177.300 0.111 0.000 1.183 58 P CA 0.857 63.999 63.100 0.071 0.000 0.761 58 P CB -0.432 31.290 31.700 0.037 0.000 0.785 59 G N 3.071 111.941 108.800 0.116 0.000 2.179 59 G HA2 -0.323 nan 3.960 nan 0.000 0.260 59 G HA3 -0.323 nan 3.960 nan 0.000 0.260 59 G C -1.126 173.931 174.900 0.262 0.000 0.977 59 G CA 0.617 45.805 45.100 0.147 0.000 0.641 59 G HN 0.170 9.054 8.290 0.089 -0.540 0.533 60 F N 1.435 121.436 119.950 0.084 0.000 2.282 60 F HA 0.569 nan 4.527 nan 0.000 0.255 60 F C -2.255 173.604 175.800 0.098 0.000 0.959 60 F CA -0.280 57.788 58.000 0.114 0.000 1.170 60 F CB 2.192 41.256 39.000 0.107 0.000 1.376 60 F HN -0.249 8.144 8.300 0.247 0.055 0.709 61 M N -7.408 112.053 119.600 -0.232 0.000 2.895 61 M HA 0.357 nan 4.480 nan 0.000 0.271 61 M C -2.848 173.361 176.300 -0.151 0.000 1.174 61 M CA -0.993 54.156 55.300 -0.253 0.000 0.816 61 M CB 2.882 35.168 32.600 -0.524 0.000 1.647 61 M HN -0.297 7.924 8.290 -0.115 0.000 0.506 62 C N -0.245 119.054 119.300 -0.000 0.000 2.345 62 C HA 0.722 nan 4.460 nan 0.000 0.323 62 C C -1.451 173.649 174.990 0.182 0.000 1.276 62 C CA -1.132 57.934 59.018 0.080 0.000 1.543 62 C CB 0.572 28.344 27.740 0.053 0.000 2.211 62 C HN 0.600 8.877 8.230 0.078 0.000 0.493 63 Q N 5.021 124.842 119.800 0.035 0.000 2.293 63 Q HA 0.767 nan 4.340 nan 0.000 0.261 63 Q C -1.494 174.268 176.000 -0.397 0.000 0.960 63 Q CA -1.398 54.294 55.803 -0.184 0.000 0.882 63 Q CB 3.078 31.619 28.738 -0.328 0.000 1.275 63 Q HN 0.782 9.037 8.270 -0.026 0.000 0.445 64 G N 1.826 110.118 108.800 -0.848 0.000 2.870 64 G HA2 0.668 nan 3.960 nan 0.000 0.299 64 G HA3 0.668 nan 3.960 nan 0.000 0.299 64 G C -2.024 172.331 174.900 -0.908 0.000 1.324 64 G CA -0.765 43.709 45.100 -1.043 0.000 0.808 64 G HN 0.394 8.058 8.290 -1.043 0.000 0.535 65 G N -2.757 105.760 108.800 -0.472 0.000 2.213 65 G HA2 -0.426 nan 3.960 nan 0.000 0.226 65 G HA3 -0.426 nan 3.960 nan 0.000 0.226 65 G C -1.429 173.608 174.900 0.228 0.000 0.992 65 G CA 0.290 45.453 45.100 0.104 0.000 0.632 65 G HN 0.259 8.285 8.290 -0.440 0.000 0.511 66 D N 2.123 122.528 120.400 0.009 0.000 2.483 66 D HA 0.094 nan 4.640 nan 0.000 0.220 66 D C 0.253 176.394 176.300 -0.266 0.000 1.173 66 D CA -2.083 51.808 54.000 -0.181 0.000 0.964 66 D CB -1.200 39.433 40.800 -0.279 0.000 1.046 66 D HN -0.130 8.185 8.370 -0.007 0.051 0.517 67 F N 1.862 121.734 119.950 -0.130 0.000 2.811 67 F HA 0.165 nan 4.527 nan 0.000 0.301 67 F C -0.385 175.189 175.800 -0.376 0.000 1.151 67 F CA -0.020 57.864 58.000 -0.194 0.000 1.412 67 F CB -0.673 38.349 39.000 0.036 0.000 1.113 67 F HN -0.496 7.570 8.300 -0.344 0.027 0.579 68 T N -2.408 111.757 114.554 -0.648 0.000 3.045 68 T HA 0.063 nan 4.350 nan 0.000 0.239 68 T C 1.726 176.206 174.700 -0.367 0.000 1.008 68 T CA 1.058 62.916 62.100 -0.403 0.000 1.143 68 T CB 0.463 69.089 68.868 -0.403 0.000 0.894 68 T HN -0.546 7.379 8.240 -0.745 -0.132 0.451 69 R N -1.381 118.875 120.500 -0.407 0.000 2.282 69 R HA 0.180 nan 4.340 nan 0.000 0.195 69 R C -0.232 175.953 176.300 -0.192 0.000 0.909 69 R CA -1.197 54.766 56.100 -0.229 0.000 1.039 69 R CB 0.701 30.886 30.300 -0.192 0.000 1.015 69 R HN -0.148 8.162 8.270 -0.451 -0.311 0.513 70 H N -2.514 116.483 119.070 -0.122 0.000 2.921 70 H HA -0.253 nan 4.556 nan 0.000 0.281 70 H C -0.441 174.784 175.328 -0.173 0.000 1.165 70 H CA 1.265 57.255 56.048 -0.097 0.000 1.151 70 H CB -2.032 27.714 29.762 -0.026 0.000 1.311 70 H HN -0.362 7.808 8.280 -0.634 -0.270 0.361 71 N N -3.600 114.923 118.700 -0.295 0.000 2.081 71 N HA 0.025 nan 4.740 nan 0.000 0.230 71 N C 0.349 175.499 175.510 -0.600 0.000 1.351 71 N CA -0.388 52.458 53.050 -0.341 0.000 0.840 71 N CB 1.113 39.528 38.487 -0.120 0.000 1.189 71 N HN -0.181 8.227 8.380 -0.334 -0.229 0.503 72 G N -0.979 107.316 108.800 -0.842 0.000 2.213 72 G HA2 -0.316 nan 3.960 nan 0.000 0.226 72 G HA3 -0.316 nan 3.960 nan 0.000 0.226 72 G C 0.292 175.070 174.900 -0.204 0.000 0.992 72 G CA 0.526 45.339 45.100 -0.480 0.000 0.632 72 G HN 0.265 8.388 8.290 -0.770 -0.295 0.511 73 T N -1.691 112.744 114.554 -0.199 0.000 3.069 73 T HA 0.399 nan 4.350 nan 0.000 0.252 73 T C 0.403 175.014 174.700 -0.148 0.000 1.053 73 T CA -0.572 61.450 62.100 -0.129 0.000 0.964 73 T CB 0.519 69.328 68.868 -0.098 0.000 1.005 73 T HN -0.044 8.345 8.240 -0.245 -0.295 0.532 74 G N 1.391 110.066 108.800 -0.209 0.000 3.252 74 G HA2 0.418 nan 3.960 nan 0.000 0.181 74 G HA3 0.418 nan 3.960 nan 0.000 0.181 74 G C -1.240 173.487 174.900 -0.288 0.000 1.187 74 G CA -1.085 43.866 45.100 -0.247 0.000 0.886 74 G HN -0.625 7.836 8.290 -0.246 -0.319 0.615 75 G N -1.238 107.278 108.800 -0.475 0.000 2.746 75 G HA2 -0.250 nan 3.960 nan 0.000 0.685 75 G HA3 -0.250 nan 3.960 nan 0.000 0.685 75 G C -2.398 172.263 174.900 -0.399 0.000 1.350 75 G CA -0.440 44.281 45.100 -0.631 0.000 0.837 75 G HN -0.332 7.639 8.290 -0.531 0.000 0.564 76 K N -2.057 118.167 120.400 -0.293 0.000 2.607 76 K HA 0.526 nan 4.320 nan 0.000 0.287 76 K C -1.816 174.844 176.600 0.101 0.000 0.996 76 K CA -1.255 54.972 56.287 -0.099 0.000 0.876 76 K CB 3.216 35.580 32.500 -0.227 0.000 1.496 76 K HN -0.384 7.695 8.250 -0.284 0.000 0.415 77 S N -1.363 114.417 115.700 0.133 0.000 2.745 77 S HA 0.563 nan 4.470 nan 0.000 0.292 77 S C 1.827 176.456 174.600 0.048 0.000 1.133 77 S CA -1.331 56.952 58.200 0.139 0.000 0.998 77 S CB 3.787 67.112 63.200 0.208 0.000 1.087 77 S HN 0.327 8.696 8.310 0.098 0.000 0.551 78 I N -5.282 115.168 120.570 -0.200 0.000 3.176 78 I HA -0.097 nan 4.170 nan 0.000 0.275 78 I C -0.211 175.698 176.117 -0.348 0.000 1.298 78 I CA 2.087 63.246 61.300 -0.236 0.000 1.445 78 I CB -0.305 37.397 38.000 -0.497 0.000 1.075 78 I HN 0.481 8.822 8.210 -0.355 -0.345 0.482 79 Y N -0.903 119.358 120.300 -0.064 0.000 2.449 79 Y HA 0.220 nan 4.550 nan 0.000 0.254 79 Y C 0.169 176.067 175.900 -0.003 0.000 1.140 79 Y CA -0.597 57.457 58.100 -0.077 0.000 1.272 79 Y CB 0.483 38.830 38.460 -0.187 0.000 1.114 79 Y HN -0.330 7.668 8.280 -0.353 0.070 0.525 80 G N -0.955 107.918 108.800 0.121 0.000 2.302 80 G HA2 -0.198 nan 3.960 nan 0.000 0.276 80 G HA3 -0.198 nan 3.960 nan 0.000 0.276 80 G C -1.348 173.599 174.900 0.079 0.000 1.316 80 G CA -0.395 44.756 45.100 0.085 0.000 0.988 80 G HN -0.881 7.351 8.290 0.081 0.107 0.479 81 E N -1.663 118.568 120.200 0.051 0.000 2.153 81 E HA -0.315 nan 4.350 nan 0.000 0.194 81 E C -1.040 175.610 176.600 0.084 0.000 0.988 81 E CA 2.014 58.432 56.400 0.030 0.000 0.811 81 E CB 0.087 29.791 29.700 0.006 0.000 0.746 81 E HN 0.440 8.826 8.360 0.044 0.000 0.466 82 K N -4.848 115.640 120.400 0.147 0.000 2.575 82 K HA 0.276 nan 4.320 nan 0.000 0.279 82 K C -2.022 174.764 176.600 0.311 0.000 0.969 82 K CA -1.503 54.893 56.287 0.182 0.000 0.868 82 K CB 2.631 35.176 32.500 0.074 0.000 1.457 82 K HN -0.787 7.527 8.250 0.153 0.028 0.426 83 F N -4.474 115.520 119.950 0.075 0.000 2.643 83 F HA 0.397 nan 4.527 nan 0.000 0.314 83 F C -1.869 173.943 175.800 0.021 0.000 1.096 83 F CA -2.224 55.808 58.000 0.053 0.000 0.953 83 F CB 2.370 41.428 39.000 0.096 0.000 1.345 83 F HN 0.486 8.833 8.300 0.078 0.000 0.468 84 E N -1.940 118.299 120.200 0.065 0.000 2.436 84 E HA -0.233 nan 4.350 nan 0.000 0.262 84 E C -0.719 175.780 176.600 -0.168 0.000 1.063 84 E CA 0.000 56.374 56.400 -0.044 0.000 0.944 84 E CB 0.112 29.819 29.700 0.011 0.000 0.950 84 E HN 0.054 8.532 8.360 0.198 0.000 0.444 85 D N 3.065 123.362 120.400 -0.172 0.000 2.339 85 D HA -0.023 nan 4.640 nan 0.000 0.256 85 D C -0.286 175.852 176.300 -0.270 0.000 1.214 85 D CA 0.836 54.673 54.000 -0.271 0.000 0.877 85 D CB -0.090 40.553 40.800 -0.261 0.000 1.111 85 D HN -0.097 8.557 8.370 -0.106 -0.348 0.478 86 E N 5.829 125.889 120.200 -0.233 0.000 2.051 86 E HA -0.344 nan 4.350 nan 0.000 0.192 86 E C -1.054 175.420 176.600 -0.210 0.000 0.991 86 E CA 2.161 58.474 56.400 -0.145 0.000 0.799 86 E CB 0.635 30.306 29.700 -0.047 0.000 0.748 86 E HN 0.689 8.919 8.360 -0.218 0.000 0.449 87 N N -6.520 111.955 118.700 -0.375 0.000 3.533 87 N HA -0.077 nan 4.740 nan 0.000 0.229 87 N C -1.794 173.400 175.510 -0.527 0.000 1.418 87 N CA -0.294 52.555 53.050 -0.335 0.000 0.880 87 N CB 0.639 39.061 38.487 -0.109 0.000 1.415 87 N HN -0.636 7.456 8.380 -0.480 0.000 0.491 88 F N -2.893 117.073 119.950 0.026 0.000 2.879 88 F HA 0.412 nan 4.527 nan 0.000 0.354 88 F C 0.055 175.862 175.800 0.012 0.000 1.291 88 F CA -1.621 56.395 58.000 0.027 0.000 1.238 88 F CB -0.529 38.493 39.000 0.036 0.000 1.005 88 F HN 0.342 8.688 8.300 0.078 0.000 0.508 89 I N 1.997 122.624 120.570 0.096 0.000 2.179 89 I HA -0.389 nan 4.170 nan 0.000 0.242 89 I C 0.113 176.247 176.117 0.029 0.000 1.088 89 I CA 4.551 65.881 61.300 0.049 0.000 1.357 89 I CB 0.291 38.294 38.000 0.006 0.000 1.051 89 I HN -0.257 8.202 8.210 0.037 -0.228 0.409 90 L N -3.133 118.097 121.223 0.012 0.000 2.399 90 L HA -0.033 nan 4.340 nan 0.000 0.266 90 L C -1.267 175.585 176.870 -0.029 0.000 1.114 90 L CA -0.214 54.602 54.840 -0.040 0.000 0.804 90 L CB 0.408 42.421 42.059 -0.076 0.000 1.146 90 L HN -0.137 8.110 8.230 0.028 0.000 0.451 91 K N -1.330 119.035 120.400 -0.059 0.000 2.295 91 K HA 0.341 nan 4.320 nan 0.000 0.239 91 K C -0.596 175.944 176.600 -0.099 0.000 0.991 91 K CA -2.212 54.054 56.287 -0.035 0.000 0.845 91 K CB 2.718 35.234 32.500 0.026 0.000 1.197 91 K HN -0.000 8.206 8.250 -0.072 0.000 0.441 92 H N 2.117 121.196 119.070 0.015 0.000 2.982 92 H HA 0.151 nan 4.556 nan 0.000 0.261 92 H C 0.634 175.960 175.328 -0.003 0.000 1.603 92 H CA -0.100 55.946 56.048 -0.003 0.000 1.398 92 H CB -1.920 27.828 29.762 -0.023 0.000 1.693 92 H HN 0.356 9.106 8.280 0.217 -0.341 0.535 93 T N -1.648 112.945 114.554 0.064 0.000 3.055 93 T HA -0.019 nan 4.350 nan 0.000 0.265 93 T C -0.186 174.549 174.700 0.058 0.000 1.111 93 T CA 0.480 62.610 62.100 0.050 0.000 1.118 93 T CB 0.343 69.221 68.868 0.016 0.000 0.909 93 T HN 0.006 8.227 8.240 0.018 0.030 0.501 94 G N 0.395 109.236 108.800 0.069 0.000 2.333 94 G HA2 0.032 nan 3.960 nan 0.000 0.288 94 G HA3 0.032 nan 3.960 nan 0.000 0.288 94 G C -3.592 171.351 174.900 0.072 0.000 1.286 94 G CA -0.451 44.691 45.100 0.070 0.000 0.865 94 G HN -0.730 7.570 8.290 0.076 0.036 0.506 95 P HA -0.101 nan 4.420 nan 0.000 0.267 95 P C -0.260 177.068 177.300 0.047 0.000 1.200 95 P CA 0.786 63.924 63.100 0.064 0.000 0.772 95 P CB -0.091 31.641 31.700 0.055 0.000 0.855 96 G N 0.501 109.329 108.800 0.046 0.000 2.225 96 G HA2 -0.453 nan 3.960 nan 0.000 0.254 96 G HA3 -0.453 nan 3.960 nan 0.000 0.254 96 G C -0.218 174.683 174.900 0.002 0.000 0.988 96 G CA 0.262 45.380 45.100 0.031 0.000 0.625 96 G HN 0.586 8.913 8.290 0.060 0.000 0.527 97 I N 2.663 123.228 120.570 -0.008 0.000 2.618 97 I HA 0.027 nan 4.170 nan 0.000 0.284 97 I C -1.421 174.574 176.117 -0.203 0.000 1.146 97 I CA -0.355 60.893 61.300 -0.087 0.000 1.425 97 I CB -0.894 37.081 38.000 -0.040 0.000 1.383 97 I HN -0.712 7.434 8.210 0.027 0.079 0.562 98 L N 8.889 129.855 121.223 -0.428 0.000 2.296 98 L HA 0.649 nan 4.340 nan 0.000 0.286 98 L C -2.250 174.118 176.870 -0.836 0.000 1.023 98 L CA -1.238 53.192 54.840 -0.684 0.000 0.812 98 L CB 2.288 43.714 42.059 -1.054 0.000 1.223 98 L HN 0.527 8.400 8.230 -0.444 0.091 0.421 99 S N 4.862 120.140 115.700 -0.703 0.000 2.595 99 S HA 0.698 nan 4.470 nan 0.000 0.281 99 S C -1.757 172.780 174.600 -0.106 0.000 1.117 99 S CA -1.814 56.103 58.200 -0.472 0.000 0.873 99 S CB 2.566 65.305 63.200 -0.768 0.000 1.108 99 S HN 0.658 8.528 8.310 -0.732 0.000 0.477 100 M N 3.249 123.030 119.600 0.302 0.000 2.188 100 M HA 0.180 nan 4.480 nan 0.000 0.354 100 M C -0.725 175.927 176.300 0.586 0.000 1.342 100 M CA -2.353 53.177 55.300 0.382 0.000 1.117 100 M CB -0.694 32.032 32.600 0.210 0.000 1.670 100 M HN 0.259 8.752 8.290 0.339 0.000 0.466 101 A N 5.012 128.166 122.820 0.557 0.000 2.304 101 A HA 0.125 nan 4.320 nan 0.000 0.271 101 A C -2.094 175.717 177.584 0.378 0.000 1.091 101 A CA -0.434 51.921 52.037 0.530 0.000 0.812 101 A CB 0.808 20.009 19.000 0.335 0.000 1.056 101 A HN 0.427 8.749 8.150 0.461 0.105 0.489 102 N N -3.108 115.790 118.700 0.332 0.000 3.308 102 N HA 0.157 nan 4.740 nan 0.000 0.276 102 N C -1.949 173.638 175.510 0.129 0.000 1.533 102 N CA -0.333 52.813 53.050 0.160 0.000 0.878 102 N CB 1.475 40.002 38.487 0.066 0.000 1.566 102 N HN -0.290 8.322 8.380 0.386 0.000 0.546 103 A N -1.556 121.303 122.820 0.064 0.000 2.705 103 A HA 0.378 nan 4.320 nan 0.000 0.294 103 A C -1.106 176.496 177.584 0.030 0.000 1.039 103 A CA -0.509 51.559 52.037 0.053 0.000 1.005 103 A CB 0.288 19.309 19.000 0.036 0.000 1.192 103 A HN 0.270 8.443 8.150 0.039 0.000 0.513 104 G N -0.380 108.429 108.800 0.016 0.000 2.371 104 G HA2 -0.152 nan 3.960 nan 0.000 0.663 104 G HA3 -0.152 nan 3.960 nan 0.000 0.663 104 G C -3.406 171.488 174.900 -0.009 0.000 1.311 104 G CA -0.446 44.655 45.100 0.001 0.000 0.985 104 G HN -0.585 7.909 8.290 0.011 -0.197 0.566 105 P HA -0.105 nan 4.420 nan 0.000 0.268 105 P C -1.151 176.150 177.300 0.002 0.000 1.204 105 P CA 0.119 63.229 63.100 0.018 0.000 0.768 105 P CB -0.345 31.377 31.700 0.037 0.000 0.842 106 N N 0.433 119.123 118.700 -0.017 0.000 2.758 106 N HA -0.422 nan 4.740 nan 0.000 0.248 106 N C -0.505 174.972 175.510 -0.055 0.000 1.076 106 N CA 1.103 54.123 53.050 -0.051 0.000 0.696 106 N CB -1.816 36.662 38.487 -0.016 0.000 0.979 106 N HN 0.225 8.882 8.380 -0.007 -0.281 0.550 107 T N -7.444 107.070 114.554 -0.066 0.000 3.355 107 T HA 0.171 nan 4.350 nan 0.000 0.276 107 T C -0.357 174.301 174.700 -0.071 0.000 1.003 107 T CA -1.309 60.766 62.100 -0.042 0.000 0.943 107 T CB 0.354 69.217 68.868 -0.009 0.000 1.158 107 T HN -0.242 7.956 8.240 -0.070 0.000 0.513 108 N N 3.351 121.920 118.700 -0.218 0.000 2.497 108 N HA 0.031 nan 4.740 nan 0.000 0.268 108 N C -0.373 175.086 175.510 -0.085 0.000 1.171 108 N CA 1.104 53.961 53.050 -0.321 0.000 0.948 108 N CB 1.115 39.008 38.487 -0.989 0.000 1.069 108 N HN -0.335 7.810 8.380 -0.294 0.059 0.460 109 G N 1.136 110.000 108.800 0.107 0.000 2.543 109 G HA2 0.291 nan 3.960 nan 0.000 0.202 109 G HA3 0.291 nan 3.960 nan 0.000 0.202 109 G C -1.503 173.588 174.900 0.319 0.000 1.897 109 G CA 0.248 45.482 45.100 0.224 0.000 0.726 109 G HN 0.314 8.660 8.290 0.093 0.000 0.804 110 S N -1.571 114.294 115.700 0.275 0.000 2.649 110 S HA 0.056 nan 4.470 nan 0.000 0.246 110 S C 0.300 175.234 174.600 0.557 0.000 1.057 110 S CA 0.045 58.514 58.200 0.449 0.000 1.051 110 S CB 1.882 65.368 63.200 0.476 0.000 1.018 110 S HN 0.104 8.519 8.310 0.174 0.000 0.569 111 Q N 1.616 121.616 119.800 0.332 0.000 2.352 111 Q HA 0.334 nan 4.340 nan 0.000 0.260 111 Q C -0.649 175.563 176.000 0.352 0.000 0.976 111 Q CA 0.597 56.544 55.803 0.240 0.000 0.881 111 Q CB 1.234 30.055 28.738 0.137 0.000 1.235 111 Q HN -0.323 8.089 8.270 0.236 0.000 0.419 112 F N -1.443 118.680 119.950 0.289 0.000 2.692 112 F HA 1.011 nan 4.527 nan 0.000 0.320 112 F C -2.542 173.464 175.800 0.343 0.000 1.123 112 F CA -2.544 55.649 58.000 0.321 0.000 0.961 112 F CB 3.612 42.829 39.000 0.363 0.000 1.383 112 F HN 0.202 8.214 8.300 -0.480 0.000 0.483 113 F N -5.866 114.226 119.950 0.237 0.000 2.591 113 F HA 0.812 nan 4.527 nan 0.000 0.309 113 F C -2.383 173.539 175.800 0.205 0.000 1.098 113 F CA -2.107 55.951 58.000 0.098 0.000 0.937 113 F CB 3.082 42.030 39.000 -0.087 0.000 1.250 113 F HN 0.598 9.029 8.300 0.219 0.000 0.447 114 I N 0.518 121.315 120.570 0.378 0.000 2.321 114 I HA 0.421 nan 4.170 nan 0.000 0.291 114 I C -0.491 175.748 176.117 0.202 0.000 0.998 114 I CA -1.604 59.839 61.300 0.237 0.000 1.227 114 I CB 1.073 39.258 38.000 0.309 0.000 1.368 114 I HN 0.724 9.177 8.210 0.406 0.000 0.466 115 C N 9.516 128.914 119.300 0.163 0.000 2.585 115 C HA 0.097 nan 4.460 nan 0.000 0.406 115 C C 1.372 176.434 174.990 0.120 0.000 1.312 115 C CA 0.883 60.006 59.018 0.174 0.000 1.924 115 C CB -0.830 27.020 27.740 0.183 0.000 2.578 115 C HN 0.942 9.117 8.230 0.087 0.107 0.580 116 T N 0.998 115.622 114.554 0.116 0.000 3.069 116 T HA 0.205 nan 4.350 nan 0.000 0.252 116 T C -0.647 174.125 174.700 0.120 0.000 1.053 116 T CA -0.045 62.115 62.100 0.100 0.000 0.964 116 T CB 0.256 69.174 68.868 0.084 0.000 1.005 116 T HN 0.721 8.911 8.240 0.114 0.118 0.532 117 A N 1.282 124.197 122.820 0.159 0.000 2.564 117 A HA 0.305 nan 4.320 nan 0.000 0.288 117 A C -2.567 175.105 177.584 0.147 0.000 1.164 117 A CA -1.295 50.839 52.037 0.161 0.000 0.712 117 A CB 2.329 21.460 19.000 0.218 0.000 1.303 117 A HN -0.784 7.431 8.150 0.182 0.044 0.418 118 K N -0.556 119.921 120.400 0.129 0.000 2.322 118 K HA -0.061 nan 4.320 nan 0.000 0.283 118 K C -0.601 176.023 176.600 0.041 0.000 1.042 118 K CA 0.507 56.853 56.287 0.097 0.000 0.958 118 K CB 0.226 32.785 32.500 0.100 0.000 0.984 118 K HN 0.139 8.471 8.250 0.135 0.000 0.473 119 T N 2.762 117.235 114.554 -0.135 0.000 3.514 119 T HA 0.345 nan 4.350 nan 0.000 0.259 119 T C 0.657 174.945 174.700 -0.688 0.000 1.466 119 T CA -1.603 60.031 62.100 -0.776 0.000 1.562 119 T CB -0.740 67.675 68.868 -0.755 0.000 0.924 119 T HN 0.345 8.577 8.240 -0.015 0.000 0.678 120 E N 2.052 122.137 120.200 -0.190 0.000 2.338 120 E HA -0.232 nan 4.350 nan 0.000 0.197 120 E C 1.091 177.701 176.600 0.016 0.000 1.007 120 E CA 2.319 58.707 56.400 -0.020 0.000 0.849 120 E CB -0.764 28.994 29.700 0.096 0.000 0.774 120 E HN 0.496 8.850 8.360 -0.009 0.000 0.506 121 W N -1.748 119.549 121.300 -0.004 0.000 2.468 121 W HA -0.166 nan 4.660 nan 0.000 0.262 121 W C 0.525 177.037 176.519 -0.011 0.000 1.241 121 W CA 0.717 58.050 57.345 -0.020 0.000 1.232 121 W CB -0.672 28.756 29.460 -0.054 0.000 1.124 121 W HN -0.457 7.945 8.180 0.404 0.020 0.597 122 L N -2.172 118.768 121.223 -0.472 0.000 2.567 122 L HA -0.007 nan 4.340 nan 0.000 0.225 122 L C -0.169 176.689 176.870 -0.019 0.000 1.119 122 L CA -0.275 54.391 54.840 -0.289 0.000 0.871 122 L CB -0.563 41.105 42.059 -0.651 0.000 1.036 122 L HN -0.240 7.364 8.230 -0.799 0.147 0.459 123 D N 0.438 120.864 120.400 0.044 0.000 2.488 123 D HA -0.149 nan 4.640 nan 0.000 0.238 123 D C 0.868 177.158 176.300 -0.017 0.000 1.138 123 D CA 2.251 56.349 54.000 0.164 0.000 0.873 123 D CB 0.048 40.924 40.800 0.127 0.000 1.183 123 D HN -0.597 7.584 8.370 -0.024 0.174 0.458 124 G N 2.595 111.294 108.800 -0.169 0.000 2.205 124 G HA2 -0.458 nan 3.960 nan 0.000 0.261 124 G HA3 -0.458 nan 3.960 nan 0.000 0.261 124 G C 0.055 174.353 174.900 -1.004 0.000 0.980 124 G CA 1.468 46.145 45.100 -0.706 0.000 0.632 124 G HN 0.675 8.970 8.290 0.007 0.000 0.533 125 K N -1.502 118.667 120.400 -0.386 0.000 2.391 125 K HA 0.168 nan 4.320 nan 0.000 0.197 125 K C -0.604 175.930 176.600 -0.110 0.000 1.087 125 K CA 0.300 56.434 56.287 -0.256 0.000 1.012 125 K CB 1.712 34.148 32.500 -0.107 0.000 0.925 125 K HN -0.416 7.693 8.250 -0.103 0.080 0.547 126 H N -1.057 118.246 119.070 0.387 0.000 2.667 126 H HA 0.139 nan 4.556 nan 0.000 0.353 126 H C -1.640 174.021 175.328 0.555 0.000 1.072 126 H CA -0.778 55.575 56.048 0.509 0.000 1.214 126 H CB 2.793 32.892 29.762 0.562 0.000 1.600 126 H HN -0.685 7.851 8.280 0.428 0.000 0.527 127 V N 4.431 124.610 119.914 0.442 0.000 2.439 127 V HA -0.056 nan 4.120 nan 0.000 0.271 127 V C -0.656 175.571 176.094 0.221 0.000 1.040 127 V CA 0.137 62.568 62.300 0.218 0.000 1.002 127 V CB 0.060 31.872 31.823 -0.018 0.000 1.000 127 V HN 0.483 8.885 8.190 0.354 0.000 0.477 128 V N 7.063 127.030 119.914 0.089 0.000 2.583 128 V HA 0.293 nan 4.120 nan 0.000 0.287 128 V C -0.178 175.991 176.094 0.125 0.000 1.051 128 V CA 0.753 63.020 62.300 -0.055 0.000 1.010 128 V CB -0.060 31.627 31.823 -0.228 0.000 0.988 128 V HN 0.457 8.702 8.190 0.093 0.000 0.478 129 F N 1.263 121.168 119.950 -0.075 0.000 2.960 129 F HA 0.512 nan 4.527 nan 0.000 0.345 129 F C -1.848 173.832 175.800 -0.201 0.000 1.147 129 F CA -1.620 56.361 58.000 -0.032 0.000 1.099 129 F CB 2.361 41.311 39.000 -0.082 0.000 1.219 129 F HN 0.562 8.539 8.300 -0.538 0.000 0.525 130 G N -1.411 106.879 108.800 -0.850 0.000 2.495 130 G HA2 0.264 nan 3.960 nan 0.000 0.294 130 G HA3 0.264 nan 3.960 nan 0.000 0.294 130 G C -3.384 171.057 174.900 -0.765 0.000 1.397 130 G CA 0.628 45.011 45.100 -1.196 0.000 0.790 130 G HN -0.854 7.029 8.290 -0.678 0.000 0.486 131 K N -1.589 118.437 120.400 -0.624 0.000 2.523 131 K HA 0.623 nan 4.320 nan 0.000 0.257 131 K C -1.173 175.375 176.600 -0.087 0.000 0.932 131 K CA -1.537 54.626 56.287 -0.208 0.000 0.812 131 K CB 4.529 37.040 32.500 0.018 0.000 1.326 131 K HN 0.370 8.163 8.250 -0.761 0.000 0.433 132 V N 6.726 126.641 119.914 0.002 0.000 2.509 132 V HA -0.260 nan 4.120 nan 0.000 0.297 132 V C -0.553 175.476 176.094 -0.108 0.000 1.014 132 V CA 1.941 64.185 62.300 -0.092 0.000 1.127 132 V CB -0.939 30.828 31.823 -0.092 0.000 0.925 132 V HN 0.405 8.490 8.190 0.009 0.110 0.480 133 K N 8.320 128.631 120.400 -0.149 0.000 2.102 133 K HA 0.051 nan 4.320 nan 0.000 0.206 133 K C 0.513 177.055 176.600 -0.096 0.000 1.031 133 K CA 1.108 57.340 56.287 -0.092 0.000 0.962 133 K CB 1.254 33.707 32.500 -0.079 0.000 0.811 133 K HN 0.783 8.767 8.250 -0.239 0.122 0.453 134 E N -3.164 116.957 120.200 -0.132 0.000 2.299 134 E HA 0.245 nan 4.350 nan 0.000 0.265 134 E C -0.562 175.952 176.600 -0.144 0.000 0.911 134 E CA -0.842 55.494 56.400 -0.106 0.000 0.789 134 E CB 2.480 32.132 29.700 -0.080 0.000 1.246 134 E HN 0.003 8.260 8.360 -0.171 0.000 0.427 135 G N 0.578 109.318 108.800 -0.100 0.000 2.134 135 G HA2 -0.320 nan 3.960 nan 0.000 0.209 135 G HA3 -0.320 nan 3.960 nan 0.000 0.209 135 G C 0.403 175.254 174.900 -0.081 0.000 0.993 135 G CA 0.537 45.580 45.100 -0.095 0.000 0.669 135 G HN 0.531 8.777 8.290 -0.073 0.000 0.519 136 M N 0.930 120.492 119.600 -0.065 0.000 2.159 136 M HA -0.265 nan 4.480 nan 0.000 0.263 136 M C 0.366 176.654 176.300 -0.020 0.000 1.063 136 M CA 1.988 57.265 55.300 -0.039 0.000 1.110 136 M CB -0.738 31.848 32.600 -0.025 0.000 1.374 136 M HN 0.100 8.352 8.290 -0.064 0.000 0.411 137 N N -1.985 116.704 118.700 -0.018 0.000 2.272 137 N HA -0.295 nan 4.740 nan 0.000 0.185 137 N C 2.140 177.650 175.510 0.000 0.000 1.014 137 N CA 2.992 56.038 53.050 -0.007 0.000 0.870 137 N CB -1.369 37.114 38.487 -0.006 0.000 0.975 137 N HN 0.455 8.814 8.380 -0.023 0.007 0.433 138 I N -1.044 119.524 120.570 -0.003 0.000 2.353 138 I HA -0.192 nan 4.170 nan 0.000 0.248 138 I C 1.679 177.802 176.117 0.010 0.000 1.119 138 I CA 2.112 63.419 61.300 0.012 0.000 1.417 138 I CB -1.262 36.743 38.000 0.009 0.000 1.078 138 I HN -0.110 7.936 8.210 -0.017 0.153 0.421 139 V N 0.977 120.887 119.914 -0.005 0.000 2.358 139 V HA -0.482 nan 4.120 nan 0.000 0.246 139 V C 2.111 178.206 176.094 0.001 0.000 1.047 139 V CA 4.527 66.822 62.300 -0.008 0.000 1.035 139 V CB -0.927 30.902 31.823 0.009 0.000 0.658 139 V HN -0.264 7.817 8.190 -0.014 0.100 0.452 140 E N -0.706 119.496 120.200 0.004 0.000 2.058 140 E HA -0.456 nan 4.350 nan 0.000 0.194 140 E C 2.205 178.801 176.600 -0.008 0.000 0.997 140 E CA 3.267 59.666 56.400 -0.001 0.000 0.801 140 E CB -0.358 29.341 29.700 -0.002 0.000 0.746 140 E HN 0.009 8.370 8.360 0.002 0.000 0.450 141 A N -1.343 121.485 122.820 0.013 0.000 1.908 141 A HA -0.278 nan 4.320 nan 0.000 0.218 141 A C 2.399 180.040 177.584 0.094 0.000 1.181 141 A CA 2.882 54.941 52.037 0.037 0.000 0.627 141 A CB -0.664 18.391 19.000 0.091 0.000 0.818 141 A HN -0.142 8.017 8.150 0.016 0.000 0.445 142 M N -1.333 118.338 119.600 0.119 0.000 2.117 142 M HA -0.488 nan 4.480 nan 0.000 0.262 142 M C 2.490 178.865 176.300 0.124 0.000 1.065 142 M CA 4.202 59.611 55.300 0.180 0.000 1.114 142 M CB -0.284 32.309 32.600 -0.012 0.000 1.361 142 M HN 0.015 8.263 8.290 0.064 0.080 0.408 143 E N -1.518 118.692 120.200 0.017 0.000 2.147 143 E HA -0.412 nan 4.350 nan 0.000 0.199 143 E C 2.444 179.004 176.600 -0.068 0.000 1.005 143 E CA 3.576 59.971 56.400 -0.008 0.000 0.810 143 E CB -0.727 28.966 29.700 -0.013 0.000 0.736 143 E HN -0.017 8.348 8.360 0.007 0.000 0.460 144 R N -2.393 117.981 120.500 -0.209 0.000 2.159 144 R HA -0.252 nan 4.340 nan 0.000 0.237 144 R C 2.352 178.355 176.300 -0.495 0.000 1.131 144 R CA 2.371 58.221 56.100 -0.416 0.000 0.982 144 R CB -0.103 29.785 30.300 -0.687 0.000 0.868 144 R HN -0.672 7.466 8.270 -0.182 0.024 0.453 145 F N -3.643 116.310 119.950 0.006 0.000 2.732 145 F HA 0.099 nan 4.527 nan 0.000 0.303 145 F C -0.358 175.453 175.800 0.018 0.000 1.110 145 F CA -0.041 57.967 58.000 0.013 0.000 1.355 145 F CB -0.523 38.485 39.000 0.013 0.000 1.081 145 F HN -0.270 7.827 8.300 -0.085 0.151 0.565 146 G N -1.152 107.710 108.800 0.103 0.000 2.714 146 G HA2 0.394 nan 3.960 nan 0.000 0.197 146 G HA3 0.394 nan 3.960 nan 0.000 0.197 146 G C -1.961 172.977 174.900 0.063 0.000 1.449 146 G CA -1.211 43.941 45.100 0.086 0.000 1.065 146 G HN -0.412 7.832 8.290 0.036 0.067 0.575 147 S N -3.130 112.604 115.700 0.056 0.000 2.595 147 S HA 0.135 nan 4.470 nan 0.000 0.270 147 S C 0.821 175.453 174.600 0.053 0.000 1.145 147 S CA -0.975 57.254 58.200 0.047 0.000 0.825 147 S CB 2.392 65.621 63.200 0.049 0.000 1.107 147 S HN -0.392 7.954 8.310 0.060 0.000 0.461 148 R N 1.750 122.276 120.500 0.043 0.000 2.193 148 R HA -0.183 nan 4.340 nan 0.000 0.229 148 R C -0.452 175.879 176.300 0.051 0.000 1.110 148 R CA 2.381 58.508 56.100 0.045 0.000 0.988 148 R CB -0.235 30.079 30.300 0.023 0.000 0.871 148 R HN 0.706 8.996 8.270 0.033 0.000 0.458 149 N N -6.008 112.720 118.700 0.048 0.000 2.236 149 N HA 0.016 nan 4.740 nan 0.000 0.196 149 N C 0.065 175.611 175.510 0.060 0.000 1.114 149 N CA -0.449 52.630 53.050 0.050 0.000 0.859 149 N CB 0.096 38.606 38.487 0.039 0.000 0.982 149 N HN -0.466 7.898 8.380 0.045 0.043 0.493 150 G N -0.284 108.554 108.800 0.064 0.000 2.279 150 G HA2 -0.390 nan 3.960 nan 0.000 0.223 150 G HA3 -0.390 nan 3.960 nan 0.000 0.223 150 G C -0.629 174.309 174.900 0.062 0.000 1.015 150 G CA -0.186 44.949 45.100 0.058 0.000 0.621 150 G HN -0.075 8.073 8.290 0.065 0.181 0.506 151 K N 3.840 124.279 120.400 0.066 0.000 2.491 151 K HA -0.170 nan 4.320 nan 0.000 0.279 151 K C -0.716 175.933 176.600 0.083 0.000 1.026 151 K CA 0.924 57.254 56.287 0.072 0.000 1.070 151 K CB 0.280 32.817 32.500 0.062 0.000 0.887 151 K HN -0.503 7.993 8.250 0.060 -0.210 0.481 152 T N -0.277 114.334 114.554 0.095 0.000 2.899 152 T HA 0.263 nan 4.350 nan 0.000 0.284 152 T C -0.021 174.748 174.700 0.114 0.000 1.004 152 T CA -1.502 60.669 62.100 0.118 0.000 1.043 152 T CB 1.009 69.948 68.868 0.119 0.000 1.013 152 T HN 0.024 8.320 8.240 0.093 0.000 0.518 153 S N 0.830 116.625 115.700 0.157 0.000 2.492 153 S HA -0.056 nan 4.470 nan 0.000 0.218 153 S C -0.380 174.281 174.600 0.101 0.000 1.016 153 S CA 1.668 59.954 58.200 0.144 0.000 0.916 153 S CB 0.730 64.053 63.200 0.204 0.000 0.791 153 S HN 0.626 9.070 8.310 0.223 0.000 0.513 154 K N -0.883 119.546 120.400 0.048 0.000 2.482 154 K HA 0.416 nan 4.320 nan 0.000 0.257 154 K C -1.983 174.573 176.600 -0.074 0.000 0.969 154 K CA -2.208 54.035 56.287 -0.073 0.000 0.842 154 K CB 2.489 34.821 32.500 -0.281 0.000 1.359 154 K HN -0.799 7.497 8.250 0.078 0.000 0.441 155 K N 3.347 123.709 120.400 -0.064 0.000 2.349 155 K HA 0.001 nan 4.320 nan 0.000 0.289 155 K C -0.880 175.695 176.600 -0.042 0.000 1.064 155 K CA -0.059 56.215 56.287 -0.022 0.000 0.947 155 K CB 0.478 32.970 32.500 -0.013 0.000 1.007 155 K HN 0.122 8.634 8.250 -0.072 -0.304 0.478 156 I N 7.667 128.248 120.570 0.018 0.000 2.304 156 I HA 0.384 nan 4.170 nan 0.000 0.291 156 I C -0.903 175.311 176.117 0.162 0.000 1.018 156 I CA -1.884 59.441 61.300 0.042 0.000 1.260 156 I CB -0.873 37.166 38.000 0.066 0.000 1.390 156 I HN 0.140 8.386 8.210 0.061 0.000 0.475 157 T N 8.852 123.480 114.554 0.123 0.000 2.908 157 T HA 0.688 nan 4.350 nan 0.000 0.290 157 T C -1.140 173.647 174.700 0.144 0.000 1.034 157 T CA -1.033 61.146 62.100 0.131 0.000 1.010 157 T CB 3.028 71.931 68.868 0.058 0.000 1.068 157 T HN 0.830 9.113 8.240 0.071 0.000 0.481 158 I N 3.516 124.141 120.570 0.090 0.000 2.269 158 I HA 0.260 nan 4.170 nan 0.000 0.293 158 I C -0.680 175.443 176.117 0.010 0.000 1.106 158 I CA -0.693 60.610 61.300 0.005 0.000 1.248 158 I CB -0.826 37.009 38.000 -0.275 0.000 1.444 158 I HN 0.702 8.949 8.210 0.061 0.000 0.497 159 A N 9.737 132.593 122.820 0.059 0.000 1.902 159 A HA -0.212 nan 4.320 nan 0.000 0.217 159 A C -0.502 177.119 177.584 0.061 0.000 1.181 159 A CA 2.536 54.607 52.037 0.057 0.000 0.623 159 A CB 0.193 19.236 19.000 0.072 0.000 0.818 159 A HN 0.785 8.989 8.150 0.089 0.000 0.443 160 D N -6.978 113.483 120.400 0.102 0.000 2.583 160 D HA 0.228 nan 4.640 nan 0.000 0.248 160 D C -2.671 173.688 176.300 0.099 0.000 1.209 160 D CA -0.771 53.300 54.000 0.119 0.000 0.848 160 D CB 3.253 44.180 40.800 0.212 0.000 1.431 160 D HN -0.660 7.791 8.370 0.136 0.000 0.436 161 C N -2.273 116.975 119.300 -0.086 0.000 3.275 161 C HA 0.846 nan 4.460 nan 0.000 0.345 161 C C -1.649 172.954 174.990 -0.645 0.000 1.257 161 C CA -2.032 56.688 59.018 -0.496 0.000 1.203 161 C CB 3.670 31.349 27.740 -0.101 0.000 1.492 161 C HN 0.224 8.438 8.230 -0.026 0.000 0.484 162 G N -1.614 106.583 108.800 -1.004 0.000 2.335 162 G HA2 0.135 nan 3.960 nan 0.000 0.291 162 G HA3 0.135 nan 3.960 nan 0.000 0.291 162 G C -3.701 171.038 174.900 -0.267 0.000 1.261 162 G CA 0.716 45.558 45.100 -0.430 0.000 0.871 162 G HN -0.290 7.216 8.290 -1.306 0.000 0.491 163 Q N -0.826 118.993 119.800 0.031 0.000 2.248 163 Q HA 0.745 nan 4.340 nan 0.000 0.263 163 Q C -1.010 175.138 176.000 0.246 0.000 1.007 163 Q CA -1.434 54.438 55.803 0.116 0.000 0.877 163 Q CB 2.373 31.142 28.738 0.053 0.000 1.315 163 Q HN -0.126 8.188 8.270 0.074 0.000 0.454 164 L N 1.738 123.084 121.223 0.205 0.000 2.663 164 L HA 0.391 nan 4.340 nan 0.000 0.218 164 L C -0.422 176.501 176.870 0.088 0.000 1.043 164 L CA 0.657 55.594 54.840 0.161 0.000 0.876 164 L CB 2.692 44.847 42.059 0.160 0.000 1.263 164 L HN 0.631 8.955 8.230 0.158 0.000 0.486 165 E N 0.000 120.246 120.200 0.077 0.000 2.725 165 E HA 0.000 nan 4.350 nan 0.000 0.291 165 E CA 0.000 56.430 56.400 0.050 0.000 0.976 165 E CB 0.000 29.724 29.700 0.039 0.000 0.812 165 E HN 0.000 8.414 8.360 0.090 0.000 0.440