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 3gz2_1_A DATA FIRST_RESID 8 DATA SEQUENCE NESISTAVID AINSGATLKD INAIPDDMMD DIYSYAYDFY NKGRIEEAEV DATA SEQUENCE FFRFLCIYDF YNVDYIMGLA AIYQIKEQFQ QAADLYAVAF ALGKNDYTPV DATA SEQUENCE FHTGQCQLRL KAPLKAKECF ELVIQHSNDE KLKIKAQSYL DAIQ 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.509 175.510 -0.002 0.000 1.280 8 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 8 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 9 E N 1.308 121.506 120.200 -0.002 0.000 3.269 9 E HA 0.195 4.545 4.350 -0.000 0.000 0.221 9 E C 0.097 176.695 176.600 -0.003 0.000 1.113 9 E CA -0.098 56.300 56.400 -0.002 0.000 1.385 9 E CB 0.436 30.135 29.700 -0.001 0.000 1.345 9 E HN 0.334 nan 8.360 nan 0.000 0.435 10 S N 0.019 115.716 115.700 -0.004 0.000 2.803 10 S HA -0.023 4.447 4.470 -0.000 0.000 0.226 10 S C 1.653 176.250 174.600 -0.004 0.000 0.962 10 S CA -0.155 58.042 58.200 -0.005 0.000 0.968 10 S CB -0.264 62.933 63.200 -0.005 0.000 0.786 10 S HN 0.279 nan 8.310 nan 0.000 0.527 11 I N 3.347 123.915 120.570 -0.003 0.000 2.118 11 I HA -0.204 3.966 4.170 -0.000 0.000 0.241 11 I C 2.976 179.091 176.117 -0.003 0.000 1.070 11 I CA 1.936 63.234 61.300 -0.002 0.000 1.327 11 I CB -1.931 36.068 38.000 -0.001 0.000 1.034 11 I HN 0.633 nan 8.210 nan 0.000 0.405 12 S N -0.180 115.517 115.700 -0.004 0.000 2.382 12 S HA -0.170 4.300 4.470 -0.000 0.000 0.228 12 S C 1.949 176.543 174.600 -0.009 0.000 1.027 12 S CA 1.805 60.001 58.200 -0.006 0.000 0.991 12 S CB -1.074 62.121 63.200 -0.007 0.000 0.823 12 S HN 0.474 nan 8.310 nan 0.000 0.469 13 T N 2.714 117.263 114.554 -0.009 0.000 2.777 13 T HA 0.114 4.464 4.350 -0.000 0.000 0.266 13 T C 2.263 176.957 174.700 -0.009 0.000 1.040 13 T CA 1.300 63.394 62.100 -0.010 0.000 1.141 13 T CB -0.860 68.002 68.868 -0.010 0.000 0.868 13 T HN 0.630 nan 8.240 nan 0.000 0.444 14 A N 1.269 124.085 122.820 -0.007 0.000 1.858 14 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 14 A C 2.620 180.201 177.584 -0.005 0.000 1.190 14 A CA 1.493 53.527 52.037 -0.005 0.000 0.617 14 A CB -1.229 17.769 19.000 -0.004 0.000 0.827 14 A HN 0.312 nan 8.150 nan 0.000 0.443 15 V N 0.619 120.531 119.914 -0.004 0.000 2.252 15 V HA -0.299 3.821 4.120 -0.000 0.000 0.249 15 V C 2.466 178.557 176.094 -0.005 0.000 1.056 15 V CA 2.109 64.407 62.300 -0.003 0.000 1.022 15 V CB -0.652 31.170 31.823 -0.001 0.000 0.641 15 V HN 0.536 nan 8.190 nan 0.000 0.445 16 I N -0.083 120.481 120.570 -0.010 0.000 2.315 16 I HA -0.169 4.001 4.170 -0.000 0.000 0.248 16 I C 2.272 178.380 176.117 -0.015 0.000 1.117 16 I CA 1.565 62.855 61.300 -0.016 0.000 1.404 16 I CB -1.314 36.672 38.000 -0.024 0.000 1.071 16 I HN 0.364 nan 8.210 nan 0.000 0.419 17 D N 1.111 121.503 120.400 -0.013 0.000 2.097 17 D HA -0.097 4.543 4.640 -0.000 0.000 0.197 17 D C 2.306 178.601 176.300 -0.008 0.000 0.984 17 D CA 1.552 55.545 54.000 -0.011 0.000 0.826 17 D CB -0.067 40.727 40.800 -0.010 0.000 0.973 17 D HN 0.260 nan 8.370 nan 0.000 0.460 18 A N 1.062 123.878 122.820 -0.006 0.000 1.873 18 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 18 A C 2.400 179.982 177.584 -0.003 0.000 1.193 18 A CA 1.225 53.260 52.037 -0.004 0.000 0.629 18 A CB -0.957 18.041 19.000 -0.003 0.000 0.826 18 A HN 0.232 nan 8.150 nan 0.000 0.447 19 I N 0.067 120.636 120.570 -0.002 0.000 2.315 19 I HA -0.267 3.903 4.170 -0.000 0.000 0.251 19 I C 1.643 177.759 176.117 -0.002 0.000 1.125 19 I CA 1.197 62.498 61.300 0.001 0.000 1.392 19 I CB -0.376 37.626 38.000 0.004 0.000 1.065 19 I HN 0.309 nan 8.210 nan 0.000 0.424 20 N N -0.184 118.511 118.700 -0.008 0.000 2.467 20 N HA -0.016 4.723 4.740 -0.000 0.000 0.184 20 N C 1.791 177.297 175.510 -0.007 0.000 1.106 20 N CA 0.476 53.520 53.050 -0.011 0.000 0.892 20 N CB 0.221 38.697 38.487 -0.018 0.000 0.969 20 N HN 0.128 nan 8.380 nan 0.000 0.454 21 S N -0.518 115.179 115.700 -0.004 0.000 2.428 21 S HA 0.044 4.514 4.470 -0.000 0.000 0.230 21 S C 1.108 175.708 174.600 -0.000 0.000 1.014 21 S CA 0.345 58.543 58.200 -0.003 0.000 0.957 21 S CB -0.123 63.075 63.200 -0.002 0.000 0.784 21 S HN 0.404 nan 8.310 nan 0.000 0.499 22 G N 0.513 109.314 108.800 0.001 0.000 2.476 22 G HA2 0.598 4.558 3.960 -0.000 0.000 0.269 22 G HA3 0.598 4.558 3.960 -0.000 0.000 0.269 22 G C -0.135 174.768 174.900 0.004 0.000 1.195 22 G CA -0.189 44.913 45.100 0.003 0.000 0.843 22 G HN 0.434 nan 8.290 nan 0.000 0.545 23 A N 0.594 123.418 122.820 0.008 0.000 2.346 23 A HA 0.749 5.069 4.320 -0.000 0.000 0.252 23 A C 0.877 178.467 177.584 0.010 0.000 1.089 23 A CA 0.498 52.542 52.037 0.011 0.000 0.797 23 A CB 0.415 19.425 19.000 0.017 0.000 1.047 23 A HN 1.574 nan 8.150 nan 0.000 0.494 24 T N -1.668 112.890 114.554 0.008 0.000 2.883 24 T HA 0.516 4.865 4.350 -0.000 0.000 0.296 24 T C 0.957 175.664 174.700 0.012 0.000 1.117 24 T CA -0.553 61.547 62.100 0.000 0.000 1.006 24 T CB 0.516 69.370 68.868 -0.023 0.000 1.191 24 T HN 0.391 nan 8.240 nan 0.000 0.508 25 L N 0.681 121.922 121.223 0.030 0.000 2.010 25 L HA -0.156 4.184 4.340 -0.000 0.000 0.219 25 L C 2.946 179.883 176.870 0.112 0.000 1.077 25 L CA 1.939 56.861 54.840 0.137 0.000 0.773 25 L CB -0.593 41.633 42.059 0.278 0.000 0.892 25 L HN 0.791 nan 8.230 nan 0.000 0.436 26 K N -0.375 119.867 120.400 -0.263 0.000 2.097 26 K HA -0.213 4.107 4.320 -0.000 0.000 0.205 26 K C 1.881 178.447 176.600 -0.057 0.000 1.050 26 K CA 1.357 57.424 56.287 -0.366 0.000 0.938 26 K CB -0.100 32.002 32.500 -0.664 0.000 0.718 26 K HN 0.250 nan 8.250 nan 0.000 0.442 27 D N 1.189 121.559 120.400 -0.050 0.000 2.218 27 D HA -0.146 4.494 4.640 -0.000 0.000 0.204 27 D C 1.808 178.123 176.300 0.025 0.000 0.976 27 D CA 1.121 55.116 54.000 -0.009 0.000 0.853 27 D CB 0.082 40.874 40.800 -0.013 0.000 0.939 27 D HN 0.479 nan 8.370 nan 0.000 0.481 28 I N -3.265 117.335 120.570 0.050 0.000 3.226 28 I HA 0.017 4.187 4.170 -0.000 0.000 0.277 28 I C -0.201 175.956 176.117 0.066 0.000 1.243 28 I CA 0.196 61.529 61.300 0.055 0.000 1.459 28 I CB -0.159 37.878 38.000 0.063 0.000 1.093 28 I HN -0.229 nan 8.210 nan 0.000 0.453 29 N N 1.778 120.533 118.700 0.092 0.000 2.699 29 N HA -0.173 4.567 4.740 -0.000 0.000 0.257 29 N C 0.560 176.124 175.510 0.089 0.000 1.077 29 N CA 0.832 53.941 53.050 0.098 0.000 0.702 29 N CB -0.577 37.949 38.487 0.066 0.000 0.886 29 N HN 0.738 nan 8.380 nan 0.000 0.549 30 A N -0.119 122.767 122.820 0.110 0.000 2.013 30 A HA 0.296 4.615 4.320 -0.000 0.000 0.204 30 A C 0.924 178.553 177.584 0.074 0.000 1.262 30 A CA 0.215 52.302 52.037 0.083 0.000 0.800 30 A CB 0.464 19.516 19.000 0.087 0.000 0.909 30 A HN 0.343 nan 8.150 nan 0.000 0.472 31 I N 2.232 122.858 120.570 0.094 0.000 2.395 31 I HA 0.268 4.438 4.170 -0.000 0.000 0.289 31 I C -2.394 173.750 176.117 0.045 0.000 1.023 31 I CA -1.926 59.396 61.300 0.037 0.000 1.350 31 I CB 1.030 38.999 38.000 -0.052 0.000 1.409 31 I HN 0.086 nan 8.210 nan 0.000 0.507 32 P HA 0.145 nan 4.420 nan 0.000 0.275 32 P C -0.034 177.286 177.300 0.034 0.000 1.227 32 P CA -0.326 62.793 63.100 0.032 0.000 0.781 32 P CB 0.691 32.403 31.700 0.020 0.000 0.906 33 D N 1.528 121.954 120.400 0.045 0.000 2.133 33 D HA -0.209 4.431 4.640 -0.000 0.000 0.192 33 D C 1.221 177.542 176.300 0.036 0.000 1.001 33 D CA 1.632 55.661 54.000 0.048 0.000 0.844 33 D CB -0.366 40.459 40.800 0.042 0.000 0.944 33 D HN 0.554 nan 8.370 nan 0.000 0.447 34 D N 0.228 120.644 120.400 0.026 0.000 2.219 34 D HA -0.165 4.475 4.640 -0.000 0.000 0.205 34 D C 2.104 178.420 176.300 0.026 0.000 0.970 34 D CA 0.409 54.423 54.000 0.023 0.000 0.851 34 D CB -0.561 40.250 40.800 0.017 0.000 0.943 34 D HN 0.290 nan 8.370 nan 0.000 0.488 35 M N -0.598 119.014 119.600 0.021 0.000 2.123 35 M HA -0.117 4.363 4.480 -0.000 0.000 0.263 35 M C 2.010 178.322 176.300 0.020 0.000 1.069 35 M CA 0.926 56.234 55.300 0.014 0.000 1.133 35 M CB -0.018 32.579 32.600 -0.004 0.000 1.356 35 M HN -0.138 nan 8.290 nan 0.000 0.415 36 M N 1.389 120.998 119.600 0.016 0.000 2.088 36 M HA -0.277 4.203 4.480 -0.000 0.000 0.256 36 M C 1.475 177.830 176.300 0.092 0.000 1.071 36 M CA 2.071 57.392 55.300 0.034 0.000 1.097 36 M CB -0.973 31.657 32.600 0.049 0.000 1.315 36 M HN 0.279 nan 8.290 nan 0.000 0.406 37 D N -0.023 120.424 120.400 0.079 0.000 2.104 37 D HA -0.173 4.467 4.640 -0.000 0.000 0.194 37 D C 1.673 178.019 176.300 0.077 0.000 0.994 37 D CA 1.523 55.577 54.000 0.091 0.000 0.830 37 D CB -0.499 40.327 40.800 0.044 0.000 0.959 37 D HN 0.372 nan 8.370 nan 0.000 0.452 38 D N 0.211 120.634 120.400 0.038 0.000 2.117 38 D HA -0.060 4.580 4.640 -0.000 0.000 0.197 38 D C 2.326 178.658 176.300 0.053 0.000 0.987 38 D CA 0.281 54.292 54.000 0.018 0.000 0.829 38 D CB -0.240 40.625 40.800 0.109 0.000 0.961 38 D HN 0.262 nan 8.370 nan 0.000 0.460 39 I N 0.047 120.645 120.570 0.048 0.000 2.179 39 I HA -0.314 3.856 4.170 -0.000 0.000 0.242 39 I C 2.287 178.346 176.117 -0.097 0.000 1.088 39 I CA 0.948 62.226 61.300 -0.035 0.000 1.357 39 I CB -0.314 37.690 38.000 0.006 0.000 1.051 39 I HN 0.017 nan 8.210 nan 0.000 0.409 40 Y N 2.255 122.482 120.300 -0.122 0.000 2.040 40 Y HA -0.367 4.183 4.550 0.000 0.000 0.275 40 Y C 2.873 178.683 175.900 -0.150 0.000 1.171 40 Y CA 2.045 60.071 58.100 -0.123 0.000 1.123 40 Y CB -0.661 37.828 38.460 0.048 0.000 0.963 40 Y HN 0.151 nan 8.280 nan 0.000 0.493 41 S N -0.737 114.789 115.700 -0.290 0.000 2.383 41 S HA -0.250 4.220 4.470 -0.000 0.000 0.229 41 S C 1.814 176.089 174.600 -0.541 0.000 1.030 41 S CA 1.625 59.567 58.200 -0.429 0.000 1.002 41 S CB -0.992 61.981 63.200 -0.379 0.000 0.829 41 S HN 0.608 nan 8.310 nan 0.000 0.467 42 Y N 1.968 121.963 120.300 -0.508 0.000 2.133 42 Y HA -0.076 4.474 4.550 -0.000 0.000 0.287 42 Y C 2.919 178.067 175.900 -1.253 0.000 1.134 42 Y CA 0.728 58.258 58.100 -0.949 0.000 1.133 42 Y CB -0.789 37.108 38.460 -0.939 0.000 0.987 42 Y HN 0.274 nan 8.280 nan 0.000 0.502 43 A N -0.173 122.231 122.820 -0.694 0.000 1.903 43 A HA -0.327 3.993 4.320 -0.000 0.000 0.219 43 A C 2.039 179.559 177.584 -0.107 0.000 1.191 43 A CA 2.200 53.970 52.037 -0.445 0.000 0.638 43 A CB -1.498 16.985 19.000 -0.861 0.000 0.823 43 A HN 0.631 nan 8.150 nan 0.000 0.451 44 Y N 0.569 120.650 120.300 -0.366 0.000 2.089 44 Y HA -0.224 4.326 4.550 -0.000 0.000 0.282 44 Y C 2.247 178.171 175.900 0.041 0.000 1.139 44 Y CA 2.111 60.171 58.100 -0.066 0.000 1.123 44 Y CB -0.419 37.777 38.460 -0.441 0.000 0.980 44 Y HN 0.401 nan 8.280 nan 0.000 0.493 45 D N -0.186 120.177 120.400 -0.062 0.000 2.172 45 D HA -0.253 4.387 4.640 -0.000 0.000 0.196 45 D C 2.175 178.538 176.300 0.106 0.000 0.999 45 D CA 1.641 55.605 54.000 -0.059 0.000 0.856 45 D CB -0.437 40.291 40.800 -0.120 0.000 0.934 45 D HN 0.497 nan 8.370 nan 0.000 0.453 46 F N -0.733 119.284 119.950 0.112 0.000 2.186 46 F HA -0.183 4.344 4.527 -0.000 0.000 0.299 46 F C 2.415 178.290 175.800 0.124 0.000 1.090 46 F CA 0.304 58.382 58.000 0.130 0.000 1.307 46 F CB -0.415 38.698 39.000 0.189 0.000 1.019 46 F HN 0.002 nan 8.300 nan 0.000 0.489 47 Y N 1.849 122.263 120.300 0.191 0.000 2.081 47 Y HA -0.315 4.235 4.550 0.000 0.000 0.280 47 Y C 2.183 178.063 175.900 -0.034 0.000 1.163 47 Y CA 1.772 59.907 58.100 0.059 0.000 1.135 47 Y CB -0.490 37.952 38.460 -0.030 0.000 0.970 47 Y HN -0.059 nan 8.280 nan 0.000 0.498 48 N N 0.480 119.117 118.700 -0.105 0.000 2.453 48 N HA -0.120 4.620 4.740 -0.000 0.000 0.183 48 N C 0.822 176.264 175.510 -0.113 0.000 1.041 48 N CA 1.347 54.285 53.050 -0.187 0.000 0.900 48 N CB -0.184 38.220 38.487 -0.138 0.000 0.961 48 N HN 0.482 nan 8.380 nan 0.000 0.443 49 K N -0.190 120.193 120.400 -0.028 0.000 2.437 49 K HA 0.185 4.505 4.320 -0.000 0.000 0.205 49 K C 0.544 177.130 176.600 -0.023 0.000 1.026 49 K CA 0.024 56.311 56.287 -0.000 0.000 1.153 49 K CB 0.499 33.040 32.500 0.068 0.000 0.863 49 K HN 0.087 nan 8.250 nan 0.000 0.502 50 G N 2.431 111.183 108.800 -0.080 0.000 2.203 50 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.263 50 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.263 50 G C -0.128 174.761 174.900 -0.019 0.000 1.012 50 G CA 0.065 45.118 45.100 -0.079 0.000 0.749 50 G HN 0.348 nan 8.290 nan 0.000 0.512 51 R N 0.157 120.676 120.500 0.031 0.000 2.593 51 R HA 0.360 4.700 4.340 -0.000 0.000 0.282 51 R C 1.367 177.720 176.300 0.088 0.000 1.300 51 R CA -0.810 55.304 56.100 0.024 0.000 1.221 51 R CB 0.187 30.454 30.300 -0.055 0.000 1.157 51 R HN 0.193 nan 8.270 nan 0.000 0.555 52 I N 1.654 122.262 120.570 0.063 0.000 2.235 52 I HA -0.166 4.004 4.170 -0.000 0.000 0.241 52 I C 1.630 177.811 176.117 0.106 0.000 1.085 52 I CA 1.323 62.684 61.300 0.101 0.000 1.378 52 I CB -0.352 37.683 38.000 0.057 0.000 1.076 52 I HN 0.403 nan 8.210 nan 0.000 0.415 53 E N 1.240 121.470 120.200 0.050 0.000 2.114 53 E HA -0.243 4.107 4.350 -0.000 0.000 0.199 53 E C 2.020 178.631 176.600 0.018 0.000 1.008 53 E CA 1.675 58.089 56.400 0.024 0.000 0.810 53 E CB -0.350 29.345 29.700 -0.009 0.000 0.739 53 E HN 0.636 nan 8.360 nan 0.000 0.456 54 E N 0.373 120.598 120.200 0.041 0.000 2.051 54 E HA -0.031 4.319 4.350 -0.000 0.000 0.189 54 E C 2.255 179.043 176.600 0.313 0.000 0.979 54 E CA 0.927 57.374 56.400 0.079 0.000 0.803 54 E CB -0.388 29.345 29.700 0.055 0.000 0.761 54 E HN 0.208 nan 8.360 nan 0.000 0.451 55 A N 2.238 125.325 122.820 0.445 0.000 1.892 55 A HA -0.309 4.011 4.320 -0.000 0.000 0.218 55 A C 2.193 180.070 177.584 0.488 0.000 1.188 55 A CA 2.057 54.454 52.037 0.601 0.000 0.631 55 A CB -0.773 18.562 19.000 0.560 0.000 0.822 55 A HN 0.428 nan 8.150 nan 0.000 0.447 56 E N -0.419 119.942 120.200 0.268 0.000 2.110 56 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 56 E C 1.769 178.419 176.600 0.084 0.000 0.988 56 E CA 1.478 57.967 56.400 0.148 0.000 0.804 56 E CB -0.104 29.635 29.700 0.066 0.000 0.745 56 E HN 0.366 nan 8.360 nan 0.000 0.458 57 V N 0.271 120.153 119.914 -0.053 0.000 2.488 57 V HA -0.166 3.954 4.120 -0.000 0.000 0.246 57 V C 1.814 177.768 176.094 -0.233 0.000 1.046 57 V CA 1.298 63.464 62.300 -0.223 0.000 1.053 57 V CB -0.513 31.043 31.823 -0.445 0.000 0.679 57 V HN 0.262 nan 8.190 nan 0.000 0.458 58 F N -0.851 119.175 119.950 0.127 0.000 2.259 58 F HA 0.017 4.544 4.527 -0.000 0.000 0.298 58 F C 2.029 177.836 175.800 0.012 0.000 1.088 58 F CA 1.103 59.147 58.000 0.074 0.000 1.358 58 F CB -0.816 38.180 39.000 -0.008 0.000 1.040 58 F HN 0.082 nan 8.300 nan 0.000 0.505 59 F N -0.110 119.958 119.950 0.196 0.000 2.206 59 F HA -0.046 4.481 4.527 -0.000 0.000 0.298 59 F C 2.591 178.399 175.800 0.013 0.000 1.090 59 F CA 0.933 58.983 58.000 0.082 0.000 1.323 59 F CB -0.356 38.659 39.000 0.026 0.000 1.028 59 F HN -0.230 nan 8.300 nan 0.000 0.492 60 R N -0.240 120.370 120.500 0.183 0.000 2.096 60 R HA -0.215 4.125 4.340 -0.000 0.000 0.235 60 R C 2.291 178.658 176.300 0.111 0.000 1.127 60 R CA 1.586 57.753 56.100 0.112 0.000 0.968 60 R CB -0.568 29.782 30.300 0.082 0.000 0.861 60 R HN 0.315 nan 8.270 nan 0.000 0.440 61 F N 1.270 121.225 119.950 0.008 0.000 2.075 61 F HA -0.192 4.335 4.527 -0.000 0.000 0.297 61 F C 1.740 177.527 175.800 -0.021 0.000 1.113 61 F CA 1.524 59.527 58.000 0.005 0.000 1.218 61 F CB -0.592 38.417 39.000 0.016 0.000 0.984 61 F HN -0.035 nan 8.300 nan 0.000 0.472 62 L N -0.254 120.705 121.223 -0.440 0.000 2.013 62 L HA -0.346 3.994 4.340 -0.000 0.000 0.212 62 L C 2.691 179.255 176.870 -0.511 0.000 1.073 62 L CA 1.764 56.107 54.840 -0.827 0.000 0.753 62 L CB -1.138 40.335 42.059 -0.975 0.000 0.890 62 L HN 0.322 nan 8.230 nan 0.000 0.432 63 C N -0.284 118.941 119.300 -0.125 0.000 2.411 63 C HA -0.165 4.295 4.460 -0.000 0.000 0.279 63 C C 2.669 177.725 174.990 0.111 0.000 1.288 63 C CA 0.557 59.638 59.018 0.105 0.000 1.764 63 C CB -0.834 27.018 27.740 0.188 0.000 1.974 63 C HN 0.450 nan 8.230 nan 0.000 0.498 64 I N -1.112 119.440 120.570 -0.031 0.000 2.500 64 I HA -0.139 4.031 4.170 -0.000 0.000 0.252 64 I C 2.436 178.509 176.117 -0.074 0.000 1.142 64 I CA 1.205 62.483 61.300 -0.037 0.000 1.451 64 I CB -0.452 37.542 38.000 -0.010 0.000 1.093 64 I HN 0.288 nan 8.210 nan 0.000 0.430 65 Y N 1.166 121.236 120.300 -0.383 0.000 2.163 65 Y HA -0.146 4.405 4.550 0.000 0.000 0.288 65 Y C 0.765 176.618 175.900 -0.078 0.000 1.136 65 Y CA 1.316 59.223 58.100 -0.322 0.000 1.147 65 Y CB 0.204 38.299 38.460 -0.609 0.000 0.987 65 Y HN 0.031 nan 8.280 nan 0.000 0.509 66 D N -1.288 119.111 120.400 -0.001 0.000 2.386 66 D HA 0.049 4.689 4.640 -0.000 0.000 0.247 66 D C -0.389 176.021 176.300 0.183 0.000 1.336 66 D CA -0.425 53.633 54.000 0.096 0.000 0.976 66 D CB 0.157 41.087 40.800 0.216 0.000 1.257 66 D HN 0.174 nan 8.370 nan 0.000 0.570 67 F N 2.470 122.312 119.950 -0.179 0.000 2.615 67 F HA 0.050 4.577 4.527 -0.000 0.000 0.297 67 F C 0.682 176.219 175.800 -0.438 0.000 1.124 67 F CA 0.507 58.311 58.000 -0.327 0.000 1.451 67 F CB 0.333 39.016 39.000 -0.528 0.000 1.103 67 F HN 0.362 nan 8.300 nan 0.000 0.569 68 Y N -0.783 119.528 120.300 0.019 0.000 2.461 68 Y HA 0.099 4.649 4.550 -0.000 0.000 0.277 68 Y C 0.528 176.343 175.900 -0.142 0.000 1.182 68 Y CA -0.420 57.629 58.100 -0.084 0.000 1.276 68 Y CB -0.477 37.962 38.460 -0.034 0.000 1.087 68 Y HN -0.082 nan 8.280 nan 0.000 0.519 69 N N 0.595 119.246 118.700 -0.081 0.000 2.437 69 N HA 0.084 4.824 4.740 -0.000 0.000 0.259 69 N C 0.739 176.083 175.510 -0.277 0.000 0.983 69 N CA 0.059 52.956 53.050 -0.255 0.000 0.937 69 N CB 1.601 39.756 38.487 -0.553 0.000 1.122 69 N HN -0.000 nan 8.380 nan 0.000 0.499 70 V N 2.881 122.655 119.914 -0.234 0.000 2.343 70 V HA -0.191 3.929 4.120 -0.000 0.000 0.247 70 V C 1.549 177.557 176.094 -0.144 0.000 1.051 70 V CA 1.593 63.792 62.300 -0.168 0.000 1.036 70 V CB -0.351 31.398 31.823 -0.124 0.000 0.654 70 V HN 0.646 nan 8.190 nan 0.000 0.451 71 D N -0.907 119.357 120.400 -0.227 0.000 2.178 71 D HA -0.178 4.462 4.640 -0.000 0.000 0.201 71 D C 2.041 178.408 176.300 0.112 0.000 0.980 71 D CA 1.587 55.516 54.000 -0.119 0.000 0.842 71 D CB -0.131 40.496 40.800 -0.288 0.000 0.948 71 D HN 0.606 nan 8.370 nan 0.000 0.472 72 Y N 0.755 121.084 120.300 0.049 0.000 2.153 72 Y HA -0.101 4.449 4.550 -0.000 0.000 0.289 72 Y C 2.731 178.655 175.900 0.040 0.000 1.119 72 Y CA -0.146 58.065 58.100 0.185 0.000 1.116 72 Y CB -0.036 38.483 38.460 0.099 0.000 1.004 72 Y HN -0.145 nan 8.280 nan 0.000 0.501 73 I N 0.119 120.730 120.570 0.068 0.000 2.151 73 I HA -0.359 3.811 4.170 -0.000 0.000 0.243 73 I C 2.244 178.269 176.117 -0.154 0.000 1.080 73 I CA 1.672 62.907 61.300 -0.107 0.000 1.339 73 I CB -0.915 36.946 38.000 -0.233 0.000 1.039 73 I HN 0.401 nan 8.210 nan 0.000 0.409 74 M N 0.520 120.055 119.600 -0.108 0.000 2.080 74 M HA -0.135 4.345 4.480 -0.000 0.000 0.260 74 M C 2.476 178.585 176.300 -0.318 0.000 1.068 74 M CA 1.905 57.120 55.300 -0.143 0.000 1.109 74 M CB -1.969 30.622 32.600 -0.014 0.000 1.342 74 M HN 0.316 nan 8.290 nan 0.000 0.405 75 G N 0.681 109.255 108.800 -0.378 0.000 2.491 75 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 75 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 75 G C 1.558 175.834 174.900 -1.040 0.000 1.180 75 G CA 1.011 45.486 45.100 -1.041 0.000 0.774 75 G HN 0.376 nan 8.290 nan 0.000 0.562 76 L N 1.506 122.338 121.223 -0.652 0.000 1.994 76 L HA 0.137 4.477 4.340 -0.000 0.000 0.208 76 L C 3.170 179.667 176.870 -0.622 0.000 1.071 76 L CA 2.275 56.787 54.840 -0.546 0.000 0.745 76 L CB -1.111 40.742 42.059 -0.344 0.000 0.892 76 L HN 0.281 nan 8.230 nan 0.000 0.431 77 A N -0.229 122.273 122.820 -0.531 0.000 1.884 77 A HA -0.294 4.026 4.320 -0.000 0.000 0.219 77 A C 2.466 179.737 177.584 -0.521 0.000 1.197 77 A CA 2.769 54.422 52.037 -0.638 0.000 0.637 77 A CB -1.482 16.851 19.000 -1.112 0.000 0.827 77 A HN 0.645 nan 8.150 nan 0.000 0.450 78 A N -0.578 121.982 122.820 -0.433 0.000 1.978 78 A HA -0.084 4.236 4.320 -0.000 0.000 0.220 78 A C 2.137 179.676 177.584 -0.076 0.000 1.170 78 A CA 1.591 53.519 52.037 -0.182 0.000 0.636 78 A CB -0.612 18.229 19.000 -0.265 0.000 0.810 78 A HN 0.552 nan 8.150 nan 0.000 0.448 79 I N -1.958 118.489 120.570 -0.205 0.000 2.133 79 I HA -0.290 3.880 4.170 -0.000 0.000 0.238 79 I C 2.411 178.541 176.117 0.021 0.000 1.074 79 I CA 1.589 62.863 61.300 -0.043 0.000 1.342 79 I CB -0.646 37.258 38.000 -0.159 0.000 1.053 79 I HN 0.447 nan 8.210 nan 0.000 0.404 80 Y N 0.698 120.937 120.300 -0.102 0.000 2.062 80 Y HA -0.441 4.109 4.550 -0.000 0.000 0.276 80 Y C 2.937 178.741 175.900 -0.161 0.000 1.189 80 Y CA 1.608 59.633 58.100 -0.126 0.000 1.130 80 Y CB -0.492 37.884 38.460 -0.141 0.000 0.959 80 Y HN 0.271 nan 8.280 nan 0.000 0.499 81 Q N 0.748 120.591 119.800 0.073 0.000 2.077 81 Q HA -0.236 4.104 4.340 -0.000 0.000 0.206 81 Q C 1.999 178.000 176.000 0.002 0.000 0.989 81 Q CA 2.309 58.151 55.803 0.065 0.000 0.853 81 Q CB -0.330 28.566 28.738 0.264 0.000 0.907 81 Q HN 0.579 nan 8.270 nan 0.000 0.418 82 I N -0.003 120.608 120.570 0.069 0.000 2.394 82 I HA -0.208 3.962 4.170 -0.000 0.000 0.251 82 I C 1.914 178.027 176.117 -0.007 0.000 1.136 82 I CA 1.049 62.389 61.300 0.066 0.000 1.425 82 I CB -0.192 37.865 38.000 0.096 0.000 1.079 82 I HN 0.127 nan 8.210 nan 0.000 0.425 83 K N 0.936 121.316 120.400 -0.032 0.000 2.487 83 K HA 0.006 4.326 4.320 -0.000 0.000 0.192 83 K C -0.002 176.466 176.600 -0.220 0.000 1.027 83 K CA 0.208 56.455 56.287 -0.066 0.000 1.054 83 K CB 0.158 32.663 32.500 0.008 0.000 0.824 83 K HN 0.204 nan 8.250 nan 0.000 0.510 84 E N -0.032 119.876 120.200 -0.487 0.000 2.868 84 E HA -0.235 4.115 4.350 -0.000 0.000 0.278 84 E C -0.878 175.121 176.600 -1.002 0.000 1.009 84 E CA 0.376 56.106 56.400 -1.117 0.000 0.856 84 E CB -1.336 28.104 29.700 -0.433 0.000 1.428 84 E HN 0.433 nan 8.360 nan 0.000 0.423 85 Q N -0.187 119.229 119.800 -0.639 0.000 2.963 85 Q HA 0.239 4.578 4.340 -0.000 0.000 0.262 85 Q C 0.507 176.326 176.000 -0.302 0.000 1.318 85 Q CA -0.333 55.243 55.803 -0.379 0.000 1.089 85 Q CB 0.000 28.543 28.738 -0.325 0.000 1.424 85 Q HN 0.258 nan 8.270 nan 0.000 0.560 86 F N 0.468 120.413 119.950 -0.009 0.000 2.171 86 F HA -0.252 4.275 4.527 -0.000 0.000 0.300 86 F C 2.490 178.291 175.800 0.002 0.000 1.090 86 F CA 1.005 59.017 58.000 0.019 0.000 1.293 86 F CB 0.156 39.171 39.000 0.025 0.000 1.013 86 F HN 0.393 nan 8.300 nan 0.000 0.486 87 Q N 0.767 120.642 119.800 0.125 0.000 2.170 87 Q HA -0.190 4.150 4.340 -0.000 0.000 0.203 87 Q C 1.905 177.908 176.000 0.005 0.000 0.976 87 Q CA 1.644 57.482 55.803 0.059 0.000 0.858 87 Q CB -0.272 28.478 28.738 0.021 0.000 0.907 87 Q HN 0.503 nan 8.270 nan 0.000 0.433 88 Q N -0.701 119.042 119.800 -0.095 0.000 2.033 88 Q HA 0.000 4.340 4.340 -0.000 0.000 0.196 88 Q C 2.189 178.196 176.000 0.012 0.000 0.970 88 Q CA 1.016 56.718 55.803 -0.167 0.000 0.828 88 Q CB -0.404 27.926 28.738 -0.680 0.000 0.895 88 Q HN 0.441 nan 8.270 nan 0.000 0.440 89 A N 2.029 124.881 122.820 0.054 0.000 1.896 89 A HA -0.300 4.020 4.320 -0.000 0.000 0.220 89 A C 2.427 180.083 177.584 0.119 0.000 1.206 89 A CA 2.336 54.413 52.037 0.068 0.000 0.647 89 A CB -1.140 17.968 19.000 0.181 0.000 0.828 89 A HN 0.443 nan 8.150 nan 0.000 0.455 90 A N -0.413 122.528 122.820 0.203 0.000 1.908 90 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 90 A C 1.783 179.453 177.584 0.142 0.000 1.181 90 A CA 2.022 54.181 52.037 0.203 0.000 0.627 90 A CB -0.673 18.401 19.000 0.124 0.000 0.818 90 A HN 0.534 nan 8.150 nan 0.000 0.445 91 D N -0.163 120.291 120.400 0.090 0.000 2.144 91 D HA -0.086 4.554 4.640 -0.000 0.000 0.200 91 D C 1.917 178.269 176.300 0.087 0.000 0.978 91 D CA 0.961 55.009 54.000 0.080 0.000 0.833 91 D CB -0.260 40.577 40.800 0.061 0.000 0.961 91 D HN 0.459 nan 8.370 nan 0.000 0.470 92 L N -0.452 120.802 121.223 0.052 0.000 2.179 92 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 92 L C 2.264 179.115 176.870 -0.031 0.000 1.096 92 L CA 0.521 55.352 54.840 -0.014 0.000 0.779 92 L CB -0.216 41.798 42.059 -0.076 0.000 0.922 92 L HN 0.000 nan 8.230 nan 0.000 0.443 93 Y N 0.114 120.441 120.300 0.045 0.000 2.274 93 Y HA -0.210 4.340 4.550 -0.000 0.000 0.290 93 Y C 2.623 178.563 175.900 0.067 0.000 1.145 93 Y CA 0.851 58.978 58.100 0.045 0.000 1.203 93 Y CB -0.829 37.664 38.460 0.055 0.000 0.984 93 Y HN 0.135 nan 8.280 nan 0.000 0.533 94 A N -0.409 122.541 122.820 0.216 0.000 1.908 94 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 94 A C 2.394 180.070 177.584 0.153 0.000 1.181 94 A CA 2.170 54.311 52.037 0.173 0.000 0.627 94 A CB -1.173 17.900 19.000 0.121 0.000 0.818 94 A HN 0.245 nan 8.150 nan 0.000 0.445 95 V N -0.270 119.691 119.914 0.078 0.000 2.307 95 V HA -0.189 3.931 4.120 -0.000 0.000 0.245 95 V C 3.027 179.090 176.094 -0.053 0.000 1.045 95 V CA 1.772 64.062 62.300 -0.016 0.000 1.024 95 V CB -1.497 30.235 31.823 -0.152 0.000 0.651 95 V HN 0.608 nan 8.190 nan 0.000 0.449 96 A N 0.183 122.990 122.820 -0.021 0.000 1.873 96 A HA -0.293 4.026 4.320 -0.000 0.000 0.218 96 A C 2.166 179.760 177.584 0.017 0.000 1.193 96 A CA 2.294 54.325 52.037 -0.009 0.000 0.629 96 A CB -0.916 18.132 19.000 0.080 0.000 0.826 96 A HN 0.556 nan 8.150 nan 0.000 0.447 97 F N 1.015 120.952 119.950 -0.022 0.000 2.120 97 F HA -0.209 4.318 4.527 -0.000 0.000 0.300 97 F C 2.433 178.172 175.800 -0.102 0.000 1.095 97 F CA 1.802 59.751 58.000 -0.084 0.000 1.249 97 F CB -0.260 38.678 39.000 -0.104 0.000 0.995 97 F HN 0.250 nan 8.300 nan 0.000 0.480 98 A N 0.270 122.957 122.820 -0.223 0.000 2.015 98 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 98 A C 2.212 179.650 177.584 -0.243 0.000 1.163 98 A CA 1.548 53.416 52.037 -0.281 0.000 0.646 98 A CB -0.892 18.067 19.000 -0.068 0.000 0.806 98 A HN 0.544 nan 8.150 nan 0.000 0.448 99 L N -0.675 120.441 121.223 -0.179 0.000 2.162 99 L HA 0.100 4.440 4.340 -0.000 0.000 0.205 99 L C 1.806 178.577 176.870 -0.166 0.000 1.086 99 L CA 0.106 54.870 54.840 -0.127 0.000 0.778 99 L CB -0.802 41.196 42.059 -0.102 0.000 0.928 99 L HN 0.454 nan 8.230 nan 0.000 0.446 100 G N 0.994 109.670 108.800 -0.207 0.000 2.464 100 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.231 100 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.231 100 G C -0.030 174.729 174.900 -0.235 0.000 1.267 100 G CA -0.179 44.800 45.100 -0.202 0.000 0.863 100 G HN 0.033 nan 8.290 nan 0.000 0.559 101 K N 2.334 122.647 120.400 -0.145 0.000 2.290 101 K HA 0.126 4.446 4.320 -0.000 0.000 0.250 101 K C 0.279 176.839 176.600 -0.068 0.000 1.092 101 K CA -0.605 55.614 56.287 -0.114 0.000 1.006 101 K CB 0.471 32.930 32.500 -0.068 0.000 1.549 101 K HN 0.598 nan 8.250 nan 0.000 0.436 102 N N 0.850 119.487 118.700 -0.106 0.000 2.828 102 N HA -0.200 4.540 4.740 -0.000 0.000 0.248 102 N C -0.264 175.339 175.510 0.156 0.000 1.044 102 N CA 1.080 54.168 53.050 0.062 0.000 0.851 102 N CB -0.715 37.862 38.487 0.151 0.000 1.136 102 N HN 0.630 nan 8.380 nan 0.000 0.572 103 D N -0.468 119.937 120.400 0.009 0.000 2.210 103 D HA 0.240 4.879 4.640 -0.000 0.000 0.249 103 D C 0.347 176.701 176.300 0.090 0.000 1.062 103 D CA -0.121 53.957 54.000 0.130 0.000 0.891 103 D CB 0.387 41.232 40.800 0.075 0.000 1.186 103 D HN 0.180 nan 8.370 nan 0.000 0.432 104 Y N 1.041 121.468 120.300 0.212 0.000 2.557 104 Y HA 0.072 4.622 4.550 -0.000 0.000 0.247 104 Y C 2.158 178.141 175.900 0.138 0.000 1.164 104 Y CA -0.159 58.057 58.100 0.194 0.000 1.218 104 Y CB 0.797 39.331 38.460 0.124 0.000 1.210 104 Y HN 0.352 nan 8.280 nan 0.000 0.529 105 T N 1.142 115.847 114.554 0.251 0.000 2.684 105 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 105 T C -0.572 174.276 174.700 0.247 0.000 1.036 105 T CA 1.429 63.671 62.100 0.238 0.000 1.148 105 T CB -1.330 67.691 68.868 0.255 0.000 0.863 105 T HN 0.224 nan 8.240 nan 0.000 0.436 106 P HA -0.039 nan 4.420 nan 0.000 0.215 106 P C 1.732 178.979 177.300 -0.088 0.000 1.157 106 P CA 0.882 64.032 63.100 0.084 0.000 0.868 106 P CB -0.384 31.477 31.700 0.268 0.000 0.788 107 V N -0.235 119.639 119.914 -0.066 0.000 2.407 107 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 107 V C 2.482 178.474 176.094 -0.171 0.000 1.055 107 V CA 1.874 64.057 62.300 -0.197 0.000 1.049 107 V CB -1.615 30.055 31.823 -0.256 0.000 0.662 107 V HN -0.013 nan 8.190 nan 0.000 0.455 108 F N 0.469 120.299 119.950 -0.201 0.000 2.134 108 F HA -0.230 4.297 4.527 -0.000 0.000 0.299 108 F C 2.615 178.177 175.800 -0.396 0.000 1.097 108 F CA 2.044 59.894 58.000 -0.251 0.000 1.264 108 F CB -0.322 38.532 39.000 -0.244 0.000 1.001 108 F HN 0.217 nan 8.300 nan 0.000 0.479 109 H N -0.201 118.522 119.070 -0.578 0.000 2.357 109 H HA -0.108 4.448 4.556 -0.000 0.000 0.301 109 H C 2.247 177.197 175.328 -0.629 0.000 1.082 109 H CA 1.871 57.437 56.048 -0.803 0.000 1.342 109 H CB -0.932 28.091 29.762 -1.232 0.000 1.389 109 H HN 0.285 nan 8.280 nan 0.000 0.511 110 T N 0.224 114.546 114.554 -0.388 0.000 2.597 110 T HA -0.219 4.131 4.350 -0.000 0.000 0.267 110 T C 2.330 176.814 174.700 -0.360 0.000 1.053 110 T CA 1.634 63.607 62.100 -0.212 0.000 1.165 110 T CB -0.918 67.849 68.868 -0.169 0.000 0.863 110 T HN 0.580 nan 8.240 nan 0.000 0.427 111 G N 1.140 109.570 108.800 -0.617 0.000 2.529 111 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.219 111 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.219 111 G C 1.497 175.985 174.900 -0.687 0.000 1.177 111 G CA 1.229 45.735 45.100 -0.991 0.000 0.773 111 G HN 0.580 nan 8.290 nan 0.000 0.573 112 Q N -0.575 118.826 119.800 -0.665 0.000 2.112 112 Q HA -0.172 4.168 4.340 -0.000 0.000 0.206 112 Q C 2.802 178.649 176.000 -0.255 0.000 0.987 112 Q CA 1.616 57.156 55.803 -0.438 0.000 0.858 112 Q CB -0.487 27.983 28.738 -0.446 0.000 0.905 112 Q HN 0.562 nan 8.270 nan 0.000 0.420 113 C N 0.701 119.891 119.300 -0.184 0.000 2.462 113 C HA -0.113 4.347 4.460 -0.000 0.000 0.278 113 C C 2.635 177.520 174.990 -0.176 0.000 1.253 113 C CA 0.454 59.429 59.018 -0.073 0.000 1.713 113 C CB -0.788 27.056 27.740 0.173 0.000 2.049 113 C HN 0.525 nan 8.230 nan 0.000 0.477 114 Q N 0.315 120.021 119.800 -0.157 0.000 2.152 114 Q HA -0.193 4.147 4.340 -0.000 0.000 0.206 114 Q C 2.134 178.051 176.000 -0.138 0.000 0.985 114 Q CA 1.286 57.006 55.803 -0.138 0.000 0.863 114 Q CB -0.798 27.844 28.738 -0.161 0.000 0.904 114 Q HN 0.593 nan 8.270 nan 0.000 0.422 115 L N 1.061 122.197 121.223 -0.145 0.000 2.042 115 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 115 L C 2.242 179.023 176.870 -0.148 0.000 1.076 115 L CA 1.775 56.570 54.840 -0.075 0.000 0.749 115 L CB -0.219 41.863 42.059 0.039 0.000 0.893 115 L HN 0.129 nan 8.230 nan 0.000 0.432 116 R N -1.160 119.146 120.500 -0.323 0.000 2.275 116 R HA 0.066 4.406 4.340 -0.000 0.000 0.199 116 R C 1.536 177.643 176.300 -0.322 0.000 0.989 116 R CA 0.377 56.201 56.100 -0.460 0.000 1.016 116 R CB -0.135 29.533 30.300 -1.053 0.000 0.918 116 R HN 0.362 nan 8.270 nan 0.000 0.473 117 L N 1.260 122.354 121.223 -0.216 0.000 2.629 117 L HA 0.097 4.437 4.340 -0.000 0.000 0.230 117 L C -0.026 176.817 176.870 -0.045 0.000 1.151 117 L CA 0.024 54.820 54.840 -0.074 0.000 0.924 117 L CB 0.111 42.155 42.059 -0.025 0.000 1.137 117 L HN 0.045 nan 8.230 nan 0.000 0.457 118 K N -0.639 119.728 120.400 -0.056 0.000 3.069 118 K HA -0.195 4.125 4.320 -0.000 0.000 0.267 118 K C 0.275 176.862 176.600 -0.022 0.000 1.082 118 K CA 0.923 57.193 56.287 -0.029 0.000 0.782 118 K CB -2.225 30.267 32.500 -0.014 0.000 1.230 118 K HN 0.340 nan 8.250 nan 0.000 0.488 119 A N 0.260 123.060 122.820 -0.033 0.000 3.158 119 A HA 0.461 4.781 4.320 -0.000 0.000 0.319 119 A C -1.229 176.339 177.584 -0.027 0.000 1.204 119 A CA -1.142 50.878 52.037 -0.028 0.000 0.992 119 A CB 0.512 19.491 19.000 -0.035 0.000 1.110 119 A HN -0.100 nan 8.150 nan 0.000 0.519 120 P HA -0.230 nan 4.420 nan 0.000 0.218 120 P C 1.341 178.652 177.300 0.018 0.000 1.152 120 P CA 1.297 64.409 63.100 0.021 0.000 0.857 120 P CB 0.144 31.859 31.700 0.026 0.000 0.787 121 L N -1.450 119.774 121.223 0.002 0.000 2.240 121 L HA -0.056 4.284 4.340 -0.000 0.000 0.211 121 L C 2.484 179.341 176.870 -0.021 0.000 1.106 121 L CA 1.320 56.161 54.840 0.001 0.000 0.793 121 L CB -0.547 41.513 42.059 0.001 0.000 0.927 121 L HN -0.075 nan 8.230 nan 0.000 0.446 122 K N -0.121 120.251 120.400 -0.046 0.000 2.067 122 K HA 0.016 4.336 4.320 -0.000 0.000 0.203 122 K C 2.314 178.822 176.600 -0.152 0.000 1.048 122 K CA 0.961 57.197 56.287 -0.084 0.000 0.954 122 K CB -0.203 32.247 32.500 -0.084 0.000 0.737 122 K HN 0.203 nan 8.250 nan 0.000 0.444 123 A N 2.102 124.825 122.820 -0.162 0.000 1.884 123 A HA -0.309 4.011 4.320 -0.000 0.000 0.219 123 A C 1.986 179.401 177.584 -0.283 0.000 1.197 123 A CA 2.042 53.892 52.037 -0.311 0.000 0.637 123 A CB -0.564 18.383 19.000 -0.089 0.000 0.827 123 A HN 0.215 nan 8.150 nan 0.000 0.450 124 K N -0.263 120.145 120.400 0.013 0.000 2.052 124 K HA -0.251 4.069 4.320 -0.000 0.000 0.215 124 K C 1.930 178.566 176.600 0.060 0.000 1.053 124 K CA 2.135 58.499 56.287 0.127 0.000 0.934 124 K CB -0.235 32.319 32.500 0.090 0.000 0.717 124 K HN 0.815 nan 8.250 nan 0.000 0.450 125 E N -0.543 119.639 120.200 -0.030 0.000 2.358 125 E HA -0.118 4.232 4.350 -0.000 0.000 0.195 125 E C 2.067 178.623 176.600 -0.073 0.000 1.010 125 E CA 0.782 57.164 56.400 -0.029 0.000 0.856 125 E CB -0.100 29.580 29.700 -0.034 0.000 0.795 125 E HN 0.324 nan 8.360 nan 0.000 0.504 126 C N 0.692 119.866 119.300 -0.209 0.000 2.489 126 C HA -0.021 4.439 4.460 -0.000 0.000 0.279 126 C C 2.408 177.324 174.990 -0.123 0.000 1.266 126 C CA 0.334 59.189 59.018 -0.270 0.000 1.707 126 C CB -1.042 26.379 27.740 -0.532 0.000 2.059 126 C HN 0.390 nan 8.230 nan 0.000 0.481 127 F N 1.241 121.190 119.950 -0.002 0.000 2.095 127 F HA -0.182 4.345 4.527 0.000 0.000 0.298 127 F C 2.515 178.338 175.800 0.039 0.000 1.104 127 F CA 1.626 59.656 58.000 0.050 0.000 1.232 127 F CB -0.568 38.473 39.000 0.069 0.000 0.987 127 F HN 0.309 nan 8.300 nan 0.000 0.475 128 E N 0.150 120.475 120.200 0.209 0.000 2.085 128 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 128 E C 2.051 178.706 176.600 0.092 0.000 0.994 128 E CA 1.145 57.618 56.400 0.121 0.000 0.801 128 E CB -0.290 29.462 29.700 0.087 0.000 0.743 128 E HN 0.182 nan 8.360 nan 0.000 0.453 129 L N 0.414 121.687 121.223 0.083 0.000 2.083 129 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 129 L C 2.100 179.017 176.870 0.078 0.000 1.083 129 L CA 1.248 56.153 54.840 0.109 0.000 0.752 129 L CB -0.405 41.684 42.059 0.050 0.000 0.899 129 L HN -0.009 nan 8.230 nan 0.000 0.433 130 V N 0.044 119.995 119.914 0.062 0.000 2.220 130 V HA -0.351 3.769 4.120 -0.000 0.000 0.246 130 V C 2.506 178.534 176.094 -0.109 0.000 1.049 130 V CA 2.342 64.632 62.300 -0.018 0.000 1.003 130 V CB -0.489 31.407 31.823 0.122 0.000 0.634 130 V HN 0.390 nan 8.190 nan 0.000 0.444 131 I N -0.493 120.067 120.570 -0.017 0.000 2.145 131 I HA -0.410 3.760 4.170 -0.000 0.000 0.244 131 I C 2.663 178.726 176.117 -0.091 0.000 1.075 131 I CA 2.168 63.445 61.300 -0.039 0.000 1.332 131 I CB -0.612 37.388 38.000 0.001 0.000 1.033 131 I HN 0.383 nan 8.210 nan 0.000 0.410 132 Q N -0.123 119.627 119.800 -0.083 0.000 2.096 132 Q HA -0.239 4.101 4.340 -0.000 0.000 0.204 132 Q C 1.541 177.301 176.000 -0.399 0.000 0.982 132 Q CA 1.973 57.652 55.803 -0.206 0.000 0.850 132 Q CB 0.083 28.736 28.738 -0.140 0.000 0.901 132 Q HN 0.662 nan 8.270 nan 0.000 0.422 133 H N -2.520 116.361 119.070 -0.315 0.000 3.170 133 H HA 0.291 4.846 4.556 -0.000 0.000 0.264 133 H C -0.275 174.753 175.328 -0.500 0.000 1.113 133 H CA -0.017 55.794 56.048 -0.396 0.000 1.194 133 H CB 0.881 30.393 29.762 -0.417 0.000 1.553 133 H HN -0.048 nan 8.280 nan 0.000 0.538 134 S N 0.432 115.887 115.700 -0.409 0.000 2.601 134 S HA 0.102 4.572 4.470 -0.000 0.000 0.271 134 S C 0.867 175.424 174.600 -0.071 0.000 1.305 134 S CA -0.566 57.507 58.200 -0.212 0.000 1.022 134 S CB 0.680 63.801 63.200 -0.132 0.000 0.940 134 S HN 0.320 nan 8.310 nan 0.000 0.525 135 N N 1.785 120.486 118.700 0.001 0.000 2.368 135 N HA 0.023 4.763 4.740 -0.000 0.000 0.178 135 N C -0.136 175.374 175.510 0.001 0.000 1.021 135 N CA 0.192 53.244 53.050 0.002 0.000 0.875 135 N CB -0.606 37.895 38.487 0.023 0.000 1.020 135 N HN 0.713 nan 8.380 nan 0.000 0.433 136 D N 1.983 122.394 120.400 0.019 0.000 2.536 136 D HA -0.116 4.524 4.640 -0.000 0.000 0.260 136 D C 0.973 177.258 176.300 -0.026 0.000 1.270 136 D CA 0.290 54.293 54.000 0.005 0.000 0.934 136 D CB 0.744 41.556 40.800 0.020 0.000 1.129 136 D HN 0.025 nan 8.370 nan 0.000 0.533 137 E N 4.133 124.318 120.200 -0.025 0.000 2.007 137 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 137 E C 1.732 178.299 176.600 -0.055 0.000 0.999 137 E CA 1.465 57.843 56.400 -0.037 0.000 0.811 137 E CB -0.091 29.593 29.700 -0.027 0.000 0.762 137 E HN 0.561 nan 8.360 nan 0.000 0.450 138 K N -0.418 119.952 120.400 -0.050 0.000 2.163 138 K HA -0.242 4.078 4.320 -0.000 0.000 0.210 138 K C 2.063 178.590 176.600 -0.121 0.000 1.048 138 K CA 1.550 57.798 56.287 -0.065 0.000 0.928 138 K CB -0.371 32.103 32.500 -0.044 0.000 0.716 138 K HN 0.135 nan 8.250 nan 0.000 0.459 139 L N 1.448 122.591 121.223 -0.134 0.000 1.976 139 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 139 L C 1.800 178.524 176.870 -0.244 0.000 1.071 139 L CA 1.859 56.555 54.840 -0.240 0.000 0.746 139 L CB -0.405 41.558 42.059 -0.159 0.000 0.890 139 L HN 0.088 nan 8.230 nan 0.000 0.432 140 K N -0.393 119.929 120.400 -0.131 0.000 2.103 140 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 140 K C 2.136 178.685 176.600 -0.084 0.000 1.048 140 K CA 1.817 58.051 56.287 -0.088 0.000 0.930 140 K CB -0.493 31.970 32.500 -0.061 0.000 0.716 140 K HN 0.397 nan 8.250 nan 0.000 0.444 141 I N 1.591 122.106 120.570 -0.091 0.000 2.335 141 I HA -0.291 3.879 4.170 -0.000 0.000 0.251 141 I C 2.042 178.110 176.117 -0.083 0.000 1.129 141 I CA 1.450 62.704 61.300 -0.076 0.000 1.402 141 I CB -0.122 37.838 38.000 -0.067 0.000 1.069 141 I HN 0.180 nan 8.210 nan 0.000 0.424 142 K N 0.626 120.946 120.400 -0.132 0.000 2.137 142 K HA 0.059 4.379 4.320 -0.000 0.000 0.202 142 K C 2.280 178.903 176.600 0.039 0.000 1.052 142 K CA 1.077 57.317 56.287 -0.079 0.000 0.961 142 K CB -0.208 32.138 32.500 -0.256 0.000 0.741 142 K HN 0.216 nan 8.250 nan 0.000 0.452 143 A N 1.517 124.311 122.820 -0.043 0.000 1.940 143 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 143 A C 2.198 179.769 177.584 -0.022 0.000 1.176 143 A CA 1.676 53.768 52.037 0.092 0.000 0.631 143 A CB -0.445 18.647 19.000 0.153 0.000 0.814 143 A HN 0.250 nan 8.150 nan 0.000 0.446 144 Q N -0.024 119.760 119.800 -0.027 0.000 2.020 144 Q HA -0.085 4.255 4.340 -0.000 0.000 0.198 144 Q C 2.284 178.238 176.000 -0.077 0.000 0.974 144 Q CA 1.997 57.775 55.803 -0.041 0.000 0.829 144 Q CB -0.268 28.448 28.738 -0.038 0.000 0.894 144 Q HN 0.592 nan 8.270 nan 0.000 0.433 145 S N -0.498 115.152 115.700 -0.083 0.000 2.387 145 S HA -0.201 4.269 4.470 -0.000 0.000 0.230 145 S C 1.636 176.108 174.600 -0.213 0.000 1.035 145 S CA 1.489 59.608 58.200 -0.134 0.000 1.014 145 S CB -0.540 62.572 63.200 -0.147 0.000 0.836 145 S HN 0.427 nan 8.310 nan 0.000 0.466 146 Y N 1.331 121.426 120.300 -0.341 0.000 2.133 146 Y HA 0.000 4.550 4.550 0.000 0.000 0.287 146 Y C 2.287 177.920 175.900 -0.446 0.000 1.134 146 Y CA 0.872 58.635 58.100 -0.561 0.000 1.133 146 Y CB -0.509 37.154 38.460 -1.328 0.000 0.987 146 Y HN 0.112 nan 8.280 nan 0.000 0.502 147 L N -0.031 121.045 121.223 -0.245 0.000 2.021 147 L HA -0.338 4.002 4.340 -0.000 0.000 0.215 147 L C 1.608 178.463 176.870 -0.024 0.000 1.074 147 L CA 1.782 56.597 54.840 -0.042 0.000 0.760 147 L CB -0.409 41.662 42.059 0.019 0.000 0.889 147 L HN 0.333 nan 8.230 nan 0.000 0.433 148 D N -0.906 119.461 120.400 -0.054 0.000 2.347 148 D HA -0.021 4.619 4.640 -0.000 0.000 0.213 148 D C 1.936 178.207 176.300 -0.049 0.000 0.985 148 D CA 1.000 54.975 54.000 -0.041 0.000 0.879 148 D CB 0.247 41.021 40.800 -0.044 0.000 0.919 148 D HN 0.381 nan 8.370 nan 0.000 0.526 149 A N 0.511 123.286 122.820 -0.076 0.000 1.975 149 A HA 0.029 4.349 4.320 -0.000 0.000 0.215 149 A C 2.179 179.744 177.584 -0.031 0.000 1.170 149 A CA 0.328 52.319 52.037 -0.077 0.000 0.656 149 A CB -0.258 18.655 19.000 -0.146 0.000 0.821 149 A HN 0.127 nan 8.150 nan 0.000 0.449 150 I N -2.061 118.511 120.570 0.003 0.000 2.406 150 I HA -0.067 4.103 4.170 -0.000 0.000 0.249 150 I C 0.747 176.879 176.117 0.027 0.000 1.122 150 I CA 0.298 61.621 61.300 0.038 0.000 1.431 150 I CB -0.157 37.900 38.000 0.094 0.000 1.087 150 I HN 0.244 nan 8.210 nan 0.000 0.424 151 Q N 0.000 119.813 119.800 0.021 0.000 2.315 151 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 151 Q CA 0.000 55.813 55.803 0.016 0.000 1.022 151 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 151 Q HN 0.000 nan 8.270 nan 0.000 0.481