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 2gx5_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMALLQKTRI INSMLQAAAG KPVNFKEMAE TLRDVIDSNI FVVSRRGKLL DATA SEQUENCE GYSINQQIEN DRMKKMLEDR QFPEEYTKNL FNVPETSSNL DINSXXXXFP DATA SEQUENCE VENRDLFQAG LTTIVPIIGG GERLGTLILS RLQDQFNDDD LILAEYGATV DATA SEQUENCE VGMEILREKA E 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.338 175.328 0.016 0.000 0.993 0 H CA 0.000 56.057 56.048 0.014 0.000 1.023 0 H CB 0.000 29.769 29.762 0.012 0.000 1.292 1 M N 3.144 122.443 119.600 -0.502 0.000 2.117 1 M HA 0.264 4.751 4.480 0.012 0.000 0.262 1 M C 2.425 178.649 176.300 -0.127 0.000 1.065 1 M CA 2.529 57.660 55.300 -0.280 0.000 1.114 1 M CB -0.698 31.699 32.600 -0.338 0.000 1.361 1 M HN 0.406 nan 8.290 nan 0.000 0.408 2 A N -0.206 122.547 122.820 -0.112 0.000 1.902 2 A HA -0.138 4.189 4.320 0.012 0.000 0.217 2 A C 2.139 179.714 177.584 -0.015 0.000 1.181 2 A CA 1.822 53.829 52.037 -0.049 0.000 0.623 2 A CB -1.203 17.776 19.000 -0.036 0.000 0.818 2 A HN 0.561 nan 8.150 nan 0.000 0.443 3 L N -0.750 120.474 121.223 0.003 0.000 2.046 3 L HA -0.122 4.225 4.340 0.012 0.000 0.208 3 L C 2.247 179.140 176.870 0.038 0.000 1.077 3 L CA 2.016 56.877 54.840 0.033 0.000 0.747 3 L CB -0.643 41.449 42.059 0.055 0.000 0.896 3 L HN 0.369 nan 8.230 nan 0.000 0.432 4 L N -0.797 120.442 121.223 0.026 0.000 2.042 4 L HA -0.221 4.125 4.340 0.012 0.000 0.210 4 L C 2.429 179.314 176.870 0.025 0.000 1.076 4 L CA 1.696 56.556 54.840 0.033 0.000 0.749 4 L CB -0.883 41.191 42.059 0.024 0.000 0.893 4 L HN 0.316 nan 8.230 nan 0.000 0.432 5 Q N 0.093 119.895 119.800 0.004 0.000 2.084 5 Q HA -0.194 4.153 4.340 0.012 0.000 0.202 5 Q C 2.303 178.305 176.000 0.003 0.000 0.978 5 Q CA 1.832 57.634 55.803 -0.002 0.000 0.844 5 Q CB -0.254 28.474 28.738 -0.015 0.000 0.898 5 Q HN 0.524 nan 8.270 nan 0.000 0.426 6 K N -0.475 119.931 120.400 0.010 0.000 2.057 6 K HA -0.089 4.238 4.320 0.012 0.000 0.206 6 K C 2.113 178.722 176.600 0.015 0.000 1.050 6 K CA 1.618 57.911 56.287 0.010 0.000 0.935 6 K CB -0.265 32.247 32.500 0.019 0.000 0.715 6 K HN 0.440 nan 8.250 nan 0.000 0.439 7 T N -0.734 113.854 114.554 0.057 0.000 2.788 7 T HA -0.129 4.228 4.350 0.012 0.000 0.268 7 T C 1.927 176.661 174.700 0.057 0.000 1.044 7 T CA 0.848 63.015 62.100 0.113 0.000 1.139 7 T CB -0.168 68.820 68.868 0.201 0.000 0.867 7 T HN 0.138 nan 8.240 nan 0.000 0.454 8 R N 0.510 121.033 120.500 0.038 0.000 2.096 8 R HA 0.116 4.463 4.340 0.012 0.000 0.235 8 R C 2.500 178.782 176.300 -0.031 0.000 1.127 8 R CA 1.612 57.722 56.100 0.015 0.000 0.968 8 R CB -0.556 29.753 30.300 0.014 0.000 0.861 8 R HN 0.465 nan 8.270 nan 0.000 0.440 9 I N 0.309 120.852 120.570 -0.046 0.000 2.202 9 I HA -0.261 3.916 4.170 0.012 0.000 0.242 9 I C 2.121 178.164 176.117 -0.124 0.000 1.091 9 I CA 1.284 62.545 61.300 -0.066 0.000 1.368 9 I CB -0.193 37.777 38.000 -0.050 0.000 1.058 9 I HN 0.130 nan 8.210 nan 0.000 0.410 10 I N 0.642 121.096 120.570 -0.195 0.000 2.286 10 I HA -0.292 3.885 4.170 0.012 0.000 0.248 10 I C 2.391 178.215 176.117 -0.487 0.000 1.115 10 I CA 1.005 62.083 61.300 -0.370 0.000 1.392 10 I CB -0.638 37.045 38.000 -0.528 0.000 1.065 10 I HN 0.348 nan 8.210 nan 0.000 0.418 11 N N 1.205 119.672 118.700 -0.388 0.000 2.061 11 N HA -0.220 4.527 4.740 0.012 0.000 0.193 11 N C 2.063 177.515 175.510 -0.097 0.000 1.030 11 N CA 2.219 55.172 53.050 -0.162 0.000 0.856 11 N CB -0.143 38.356 38.487 0.020 0.000 1.023 11 N HN 0.443 nan 8.380 nan 0.000 0.424 12 S N -0.039 115.610 115.700 -0.086 0.000 2.402 12 S HA -0.132 4.345 4.470 0.012 0.000 0.229 12 S C 2.148 176.710 174.600 -0.063 0.000 1.021 12 S CA 1.011 59.178 58.200 -0.056 0.000 0.974 12 S CB -0.377 62.795 63.200 -0.046 0.000 0.800 12 S HN 0.438 nan 8.310 nan 0.000 0.484 13 M N 0.418 119.963 119.600 -0.091 0.000 2.229 13 M HA 0.076 4.563 4.480 0.012 0.000 0.264 13 M C 1.972 178.232 176.300 -0.066 0.000 1.063 13 M CA 1.138 56.391 55.300 -0.079 0.000 1.114 13 M CB -0.221 32.322 32.600 -0.094 0.000 1.387 13 M HN 0.439 nan 8.290 nan 0.000 0.420 14 L N 1.085 122.265 121.223 -0.072 0.000 2.275 14 L HA -0.168 4.179 4.340 0.012 0.000 0.215 14 L C 2.173 179.035 176.870 -0.013 0.000 1.119 14 L CA 1.794 56.616 54.840 -0.030 0.000 0.790 14 L CB -0.530 41.528 42.059 -0.002 0.000 0.919 14 L HN 0.602 nan 8.230 nan 0.000 0.443 15 Q N -2.557 117.231 119.800 -0.019 0.000 2.246 15 Q HA 0.292 4.639 4.340 0.012 0.000 0.222 15 Q C 1.668 177.656 176.000 -0.020 0.000 0.851 15 Q CA 0.565 56.361 55.803 -0.012 0.000 0.945 15 Q CB -0.198 28.538 28.738 -0.003 0.000 1.122 15 Q HN 0.328 nan 8.270 nan 0.000 0.508 16 A N 1.529 124.330 122.820 -0.030 0.000 2.178 16 A HA 0.074 4.400 4.320 0.012 0.000 0.218 16 A C 2.238 179.800 177.584 -0.037 0.000 1.157 16 A CA 1.329 53.346 52.037 -0.034 0.000 0.689 16 A CB -0.452 18.523 19.000 -0.042 0.000 0.787 16 A HN 0.510 nan 8.150 nan 0.000 0.465 17 A N 0.179 122.978 122.820 -0.035 0.000 1.845 17 A HA 0.132 4.459 4.320 0.012 0.000 0.215 17 A C 2.525 180.090 177.584 -0.031 0.000 1.195 17 A CA 2.352 54.366 52.037 -0.038 0.000 0.616 17 A CB -1.388 17.595 19.000 -0.028 0.000 0.832 17 A HN 1.419 nan 8.150 nan 0.000 0.443 18 A N -1.164 121.644 122.820 -0.020 0.000 1.826 18 A HA -0.250 4.076 4.320 0.012 0.000 0.267 18 A C 2.431 180.004 177.584 -0.019 0.000 2.510 18 A CA 3.411 55.439 52.037 -0.015 0.000 0.865 18 A CB -1.694 17.299 19.000 -0.012 0.000 0.830 18 A HN 1.154 nan 8.150 nan 0.000 0.508 19 G N -1.021 107.766 108.800 -0.022 0.000 2.655 19 G HA2 0.142 4.109 3.960 0.012 0.000 0.217 19 G HA3 0.142 4.109 3.960 0.012 0.000 0.217 19 G C 0.786 175.669 174.900 -0.028 0.000 1.279 19 G CA 0.529 45.616 45.100 -0.022 0.000 0.870 19 G HN 0.722 nan 8.290 nan 0.000 0.560 20 K N 1.661 122.041 120.400 -0.034 0.000 2.561 20 K HA 0.056 4.383 4.320 0.012 0.000 0.280 20 K C -2.144 174.425 176.600 -0.053 0.000 0.975 20 K CA -0.921 55.341 56.287 -0.042 0.000 1.024 20 K CB 0.350 32.821 32.500 -0.047 0.000 0.883 20 K HN 0.002 nan 8.250 nan 0.000 0.496 21 P HA -0.070 nan 4.420 nan 0.000 0.269 21 P C -0.788 176.445 177.300 -0.112 0.000 1.217 21 P CA -0.342 62.717 63.100 -0.068 0.000 0.783 21 P CB 0.409 32.077 31.700 -0.053 0.000 0.898 22 V N 2.972 122.793 119.914 -0.155 0.000 2.694 22 V HA 0.016 4.142 4.120 0.012 0.000 0.306 22 V C 0.779 176.669 176.094 -0.341 0.000 1.054 22 V CA 0.823 62.950 62.300 -0.288 0.000 1.161 22 V CB -0.363 31.227 31.823 -0.389 0.000 0.916 22 V HN 0.609 nan 8.190 nan 0.000 0.490 23 N N 3.614 122.090 118.700 -0.374 0.000 2.609 23 N HA 0.309 5.056 4.740 0.012 0.000 0.268 23 N C 0.072 175.445 175.510 -0.228 0.000 1.106 23 N CA -0.482 52.417 53.050 -0.251 0.000 0.823 23 N CB 1.004 39.416 38.487 -0.124 0.000 1.263 23 N HN 0.359 nan 8.380 nan 0.000 0.533 24 F N 1.893 121.848 119.950 0.008 0.000 2.259 24 F HA 0.087 4.620 4.527 0.011 0.000 0.298 24 F C 2.327 178.126 175.800 -0.002 0.000 1.088 24 F CA 0.807 58.816 58.000 0.015 0.000 1.358 24 F CB 0.096 39.119 39.000 0.039 0.000 1.040 24 F HN 0.433 nan 8.300 nan 0.000 0.505 25 K N 0.706 121.193 120.400 0.146 0.000 2.026 25 K HA -0.243 4.084 4.320 0.012 0.000 0.208 25 K C 2.175 178.770 176.600 -0.008 0.000 1.048 25 K CA 1.726 58.033 56.287 0.034 0.000 0.929 25 K CB -0.219 32.275 32.500 -0.011 0.000 0.713 25 K HN 0.306 nan 8.250 nan 0.000 0.439 26 E N 0.310 120.501 120.200 -0.014 0.000 2.058 26 E HA -0.224 4.133 4.350 0.012 0.000 0.194 26 E C 2.040 178.627 176.600 -0.022 0.000 0.997 26 E CA 1.508 57.889 56.400 -0.032 0.000 0.801 26 E CB -0.033 29.640 29.700 -0.046 0.000 0.746 26 E HN 0.334 nan 8.360 nan 0.000 0.450 27 M N 0.129 119.729 119.600 -0.000 0.000 2.159 27 M HA -0.155 4.332 4.480 0.012 0.000 0.263 27 M C 2.448 178.763 176.300 0.024 0.000 1.063 27 M CA 1.401 56.711 55.300 0.016 0.000 1.110 27 M CB -0.200 32.434 32.600 0.056 0.000 1.374 27 M HN 0.239 nan 8.290 nan 0.000 0.411 28 A N 0.336 123.178 122.820 0.037 0.000 1.902 28 A HA -0.189 4.138 4.320 0.012 0.000 0.217 28 A C 1.887 179.448 177.584 -0.039 0.000 1.181 28 A CA 1.793 53.833 52.037 0.005 0.000 0.623 28 A CB -0.674 18.324 19.000 -0.003 0.000 0.818 28 A HN 0.529 nan 8.150 nan 0.000 0.443 29 E N -0.938 119.231 120.200 -0.051 0.000 2.077 29 E HA -0.126 4.231 4.350 0.012 0.000 0.193 29 E C 2.105 178.680 176.600 -0.042 0.000 0.989 29 E CA 1.573 57.937 56.400 -0.060 0.000 0.800 29 E CB -0.297 29.365 29.700 -0.064 0.000 0.746 29 E HN 0.594 nan 8.360 nan 0.000 0.452 30 T N 1.534 116.067 114.554 -0.034 0.000 2.652 30 T HA -0.137 4.220 4.350 0.012 0.000 0.267 30 T C 1.929 176.615 174.700 -0.025 0.000 1.039 30 T CA 0.915 62.996 62.100 -0.032 0.000 1.153 30 T CB -0.211 68.635 68.868 -0.037 0.000 0.863 30 T HN 0.090 nan 8.240 nan 0.000 0.428 31 L N 0.579 121.793 121.223 -0.015 0.000 2.093 31 L HA -0.060 4.287 4.340 0.012 0.000 0.208 31 L C 2.892 179.766 176.870 0.006 0.000 1.085 31 L CA 1.179 56.019 54.840 0.001 0.000 0.755 31 L CB -0.579 41.491 42.059 0.018 0.000 0.904 31 L HN 0.204 nan 8.230 nan 0.000 0.435 32 R N 0.521 121.014 120.500 -0.013 0.000 2.096 32 R HA -0.219 4.128 4.340 0.012 0.000 0.240 32 R C 1.751 178.046 176.300 -0.009 0.000 1.139 32 R CA 2.308 58.398 56.100 -0.017 0.000 0.952 32 R CB -0.206 30.064 30.300 -0.049 0.000 0.854 32 R HN 0.325 nan 8.270 nan 0.000 0.436 33 D N -0.322 120.068 120.400 -0.017 0.000 2.123 33 D HA -0.082 4.565 4.640 0.012 0.000 0.200 33 D C 1.985 178.280 176.300 -0.008 0.000 0.976 33 D CA 0.979 54.970 54.000 -0.015 0.000 0.831 33 D CB -0.052 40.735 40.800 -0.022 0.000 0.974 33 D HN 0.103 nan 8.370 nan 0.000 0.469 34 V N 0.996 120.907 119.914 -0.005 0.000 2.323 34 V HA -0.140 3.987 4.120 0.012 0.000 0.244 34 V C 2.371 178.476 176.094 0.018 0.000 1.041 34 V CA 1.097 63.397 62.300 0.000 0.000 1.025 34 V CB -0.198 31.620 31.823 -0.009 0.000 0.656 34 V HN 0.170 nan 8.190 nan 0.000 0.451 35 I N -0.759 119.833 120.570 0.035 0.000 2.716 35 I HA 0.026 4.203 4.170 0.012 0.000 0.259 35 I C 0.618 176.765 176.117 0.050 0.000 1.172 35 I CA 0.543 61.883 61.300 0.067 0.000 1.478 35 I CB 0.005 38.074 38.000 0.114 0.000 1.104 35 I HN 0.313 nan 8.210 nan 0.000 0.439 36 D N 1.872 122.288 120.400 0.028 0.000 3.241 36 D HA -0.175 4.472 4.640 0.012 0.000 0.248 36 D C -0.391 175.916 176.300 0.012 0.000 1.093 36 D CA 0.740 54.743 54.000 0.005 0.000 0.940 36 D CB -0.579 40.212 40.800 -0.016 0.000 0.980 36 D HN 0.328 nan 8.370 nan 0.000 0.421 37 S N 1.181 116.907 115.700 0.043 0.000 2.578 37 S HA 0.426 4.903 4.470 0.012 0.000 0.272 37 S C -0.882 173.754 174.600 0.060 0.000 1.145 37 S CA -0.849 57.409 58.200 0.097 0.000 0.835 37 S CB 0.833 64.185 63.200 0.254 0.000 1.104 37 S HN 0.232 nan 8.310 nan 0.000 0.458 38 N N 2.203 120.947 118.700 0.073 0.000 2.492 38 N HA 0.334 5.081 4.740 0.012 0.000 0.260 38 N C -0.669 174.760 175.510 -0.136 0.000 1.215 38 N CA 0.209 53.224 53.050 -0.059 0.000 0.923 38 N CB 0.165 38.672 38.487 0.033 0.000 1.092 38 N HN 0.540 nan 8.380 nan 0.000 0.448 39 I N 2.428 122.757 120.570 -0.403 0.000 2.499 39 I HA 0.378 4.554 4.170 0.012 0.000 0.288 39 I C -0.907 174.896 176.117 -0.523 0.000 1.048 39 I CA -0.447 60.690 61.300 -0.272 0.000 1.062 39 I CB 0.781 38.723 38.000 -0.097 0.000 1.238 39 I HN 0.263 nan 8.210 nan 0.000 0.426 40 F N 5.085 125.123 119.950 0.146 0.000 2.507 40 F HA 0.503 5.036 4.527 0.011 0.000 0.328 40 F C 0.079 175.947 175.800 0.112 0.000 1.136 40 F CA -1.010 57.077 58.000 0.145 0.000 0.930 40 F CB 1.947 41.010 39.000 0.104 0.000 1.166 40 F HN -0.023 nan 8.300 nan 0.000 0.436 41 V N 4.610 124.661 119.914 0.229 0.000 2.350 41 V HA 0.532 4.659 4.120 0.012 0.000 0.276 41 V C -0.359 175.775 176.094 0.066 0.000 1.028 41 V CA -0.674 61.693 62.300 0.112 0.000 0.860 41 V CB 1.446 33.286 31.823 0.029 0.000 0.990 41 V HN 0.557 nan 8.190 nan 0.000 0.453 42 V N 4.429 124.395 119.914 0.088 0.000 2.604 42 V HA 0.512 4.639 4.120 0.012 0.000 0.305 42 V C 0.454 176.572 176.094 0.040 0.000 1.043 42 V CA -0.445 61.913 62.300 0.096 0.000 0.888 42 V CB 2.432 34.407 31.823 0.253 0.000 0.995 42 V HN 0.994 nan 8.190 nan 0.000 0.429 43 S N 5.099 120.803 115.700 0.007 0.000 2.617 43 S HA 0.232 4.709 4.470 0.012 0.000 0.259 43 S C 1.239 175.878 174.600 0.065 0.000 1.301 43 S CA -0.176 58.026 58.200 0.004 0.000 0.984 43 S CB 0.741 63.930 63.200 -0.018 0.000 0.954 43 S HN 0.731 nan 8.310 nan 0.000 0.572 44 R N 0.775 121.318 120.500 0.072 0.000 2.127 44 R HA -0.015 4.332 4.340 0.012 0.000 0.238 44 R C 1.542 177.884 176.300 0.070 0.000 1.134 44 R CA 1.334 57.502 56.100 0.113 0.000 0.975 44 R CB -0.430 29.946 30.300 0.127 0.000 0.865 44 R HN 0.764 nan 8.270 nan 0.000 0.447 45 R N -0.903 119.620 120.500 0.039 0.000 2.335 45 R HA 0.088 4.435 4.340 0.012 0.000 0.223 45 R C 0.809 177.144 176.300 0.059 0.000 0.940 45 R CA 0.529 56.641 56.100 0.021 0.000 1.086 45 R CB 0.323 30.626 30.300 0.004 0.000 1.073 45 R HN 0.495 nan 8.270 nan 0.000 0.504 46 G N 1.567 110.430 108.800 0.104 0.000 2.157 46 G HA2 -0.329 3.638 3.960 0.012 0.000 0.248 46 G HA3 -0.329 3.638 3.960 0.012 0.000 0.248 46 G C 0.027 175.016 174.900 0.149 0.000 0.979 46 G CA -0.075 45.144 45.100 0.197 0.000 0.650 46 G HN 0.315 nan 8.290 nan 0.000 0.529 47 K N 0.258 120.697 120.400 0.065 0.000 2.298 47 K HA 0.504 4.831 4.320 0.012 0.000 0.280 47 K C 0.389 176.983 176.600 -0.009 0.000 1.032 47 K CA -0.897 55.396 56.287 0.011 0.000 0.958 47 K CB 0.445 32.945 32.500 -0.001 0.000 0.978 47 K HN 0.167 nan 8.250 nan 0.000 0.472 48 L N 6.511 127.709 121.223 -0.043 0.000 2.456 48 L HA 0.062 4.409 4.340 0.012 0.000 0.277 48 L C 0.429 177.290 176.870 -0.015 0.000 1.124 48 L CA 0.592 55.412 54.840 -0.032 0.000 0.880 48 L CB 0.279 42.295 42.059 -0.071 0.000 1.192 48 L HN 0.801 nan 8.230 nan 0.000 0.463 49 L N 4.583 125.765 121.223 -0.069 0.000 2.253 49 L HA 0.414 4.761 4.340 0.012 0.000 0.205 49 L C 1.050 177.936 176.870 0.027 0.000 1.078 49 L CA 0.501 55.235 54.840 -0.177 0.000 0.805 49 L CB -0.319 41.306 42.059 -0.724 0.000 0.963 49 L HN 0.801 nan 8.230 nan 0.000 0.459 50 G N -1.156 107.708 108.800 0.107 0.000 2.579 50 G HA2 0.468 4.435 3.960 0.012 0.000 0.292 50 G HA3 0.468 4.435 3.960 0.012 0.000 0.292 50 G C -2.152 172.919 174.900 0.285 0.000 1.484 50 G CA -0.346 44.882 45.100 0.214 0.000 0.813 50 G HN 0.032 nan 8.290 nan 0.000 0.515 51 Y N -1.791 118.523 120.300 0.024 0.000 2.641 51 Y HA 0.852 5.408 4.550 0.011 0.000 0.333 51 Y C -0.884 174.945 175.900 -0.119 0.000 1.174 51 Y CA -1.120 56.934 58.100 -0.077 0.000 1.057 51 Y CB 1.618 40.072 38.460 -0.010 0.000 1.322 51 Y HN 0.948 nan 8.280 nan 0.000 0.457 52 S N 2.115 117.653 115.700 -0.270 0.000 2.572 52 S HA 0.715 5.192 4.470 0.012 0.000 0.274 52 S C -1.731 172.749 174.600 -0.201 0.000 1.150 52 S CA -0.604 57.426 58.200 -0.284 0.000 0.944 52 S CB 0.885 63.970 63.200 -0.193 0.000 1.071 52 S HN 0.671 nan 8.310 nan 0.000 0.479 53 I N 4.603 125.110 120.570 -0.105 0.000 2.406 53 I HA 0.396 4.573 4.170 0.012 0.000 0.290 53 I C 0.300 176.405 176.117 -0.019 0.000 0.999 53 I CA -0.618 60.666 61.300 -0.027 0.000 1.124 53 I CB 1.845 39.903 38.000 0.096 0.000 1.289 53 I HN 0.768 nan 8.210 nan 0.000 0.441 54 N N 5.551 124.246 118.700 -0.008 0.000 2.171 54 N HA 0.028 4.775 4.740 0.012 0.000 0.212 54 N C -0.489 175.030 175.510 0.015 0.000 1.184 54 N CA -0.238 52.811 53.050 -0.001 0.000 0.888 54 N CB 0.687 39.167 38.487 -0.011 0.000 1.038 54 N HN 0.706 nan 8.380 nan 0.000 0.517 55 Q N -0.013 119.809 119.800 0.036 0.000 2.334 55 Q HA 0.265 4.612 4.340 0.012 0.000 0.249 55 Q C -1.450 174.592 176.000 0.070 0.000 0.909 55 Q CA -0.767 55.062 55.803 0.043 0.000 0.823 55 Q CB 1.068 29.827 28.738 0.034 0.000 1.353 55 Q HN -0.111 nan 8.270 nan 0.000 0.433 56 Q N 2.948 122.785 119.800 0.061 0.000 2.311 56 Q HA 0.358 4.705 4.340 0.012 0.000 0.272 56 Q C -0.411 175.632 176.000 0.071 0.000 1.012 56 Q CA 0.590 56.436 55.803 0.072 0.000 0.891 56 Q CB 0.846 29.617 28.738 0.054 0.000 1.201 56 Q HN 0.635 nan 8.270 nan 0.000 0.391 57 I N 1.332 121.953 120.570 0.085 0.000 2.478 57 I HA 0.160 4.337 4.170 0.012 0.000 0.287 57 I C 0.189 176.338 176.117 0.054 0.000 1.042 57 I CA -0.602 60.743 61.300 0.074 0.000 1.067 57 I CB 1.990 40.050 38.000 0.100 0.000 1.233 57 I HN 0.479 nan 8.210 nan 0.000 0.431 58 E N 6.466 126.688 120.200 0.037 0.000 2.159 58 E HA 0.078 4.435 4.350 0.012 0.000 0.272 58 E C -0.718 175.888 176.600 0.011 0.000 1.138 58 E CA 0.113 56.525 56.400 0.021 0.000 0.915 58 E CB 0.434 30.144 29.700 0.017 0.000 1.028 58 E HN 0.454 nan 8.360 nan 0.000 0.423 59 N N 4.719 123.415 118.700 -0.007 0.000 2.629 59 N HA 0.044 4.791 4.740 0.012 0.000 0.277 59 N C -0.752 174.721 175.510 -0.061 0.000 1.188 59 N CA -0.386 52.646 53.050 -0.030 0.000 0.835 59 N CB 1.168 39.635 38.487 -0.033 0.000 1.420 59 N HN 0.392 nan 8.380 nan 0.000 0.542 60 D N 1.240 121.606 120.400 -0.056 0.000 2.219 60 D HA -0.110 4.537 4.640 0.012 0.000 0.205 60 D C 1.679 177.913 176.300 -0.110 0.000 0.970 60 D CA 0.739 54.697 54.000 -0.070 0.000 0.851 60 D CB 0.541 41.312 40.800 -0.048 0.000 0.943 60 D HN 0.471 nan 8.370 nan 0.000 0.488 61 R N 0.552 120.976 120.500 -0.127 0.000 2.066 61 R HA -0.000 4.346 4.340 0.012 0.000 0.232 61 R C 2.003 178.158 176.300 -0.242 0.000 1.131 61 R CA 1.083 57.068 56.100 -0.192 0.000 0.955 61 R CB -0.533 29.649 30.300 -0.196 0.000 0.851 61 R HN 0.012 nan 8.270 nan 0.000 0.432 62 M N 0.646 120.109 119.600 -0.229 0.000 2.175 62 M HA -0.084 4.403 4.480 0.012 0.000 0.264 62 M C 1.957 178.067 176.300 -0.317 0.000 1.063 62 M CA 1.513 56.617 55.300 -0.326 0.000 1.119 62 M CB -0.815 31.584 32.600 -0.335 0.000 1.377 62 M HN 0.033 nan 8.290 nan 0.000 0.415 63 K N 1.106 121.383 120.400 -0.204 0.000 2.063 63 K HA -0.170 4.157 4.320 0.012 0.000 0.208 63 K C 1.914 178.402 176.600 -0.187 0.000 1.048 63 K CA 1.734 57.924 56.287 -0.160 0.000 0.928 63 K CB -0.410 32.034 32.500 -0.094 0.000 0.713 63 K HN 0.263 nan 8.250 nan 0.000 0.442 64 K N -0.259 120.026 120.400 -0.193 0.000 2.057 64 K HA -0.117 4.210 4.320 0.012 0.000 0.207 64 K C 2.148 178.593 176.600 -0.259 0.000 1.049 64 K CA 1.526 57.700 56.287 -0.189 0.000 0.931 64 K CB -0.222 32.178 32.500 -0.167 0.000 0.714 64 K HN 0.187 nan 8.250 nan 0.000 0.440 65 M N 1.217 120.587 119.600 -0.384 0.000 2.108 65 M HA -0.181 4.306 4.480 0.012 0.000 0.261 65 M C 1.791 177.819 176.300 -0.454 0.000 1.066 65 M CA 1.627 56.592 55.300 -0.559 0.000 1.107 65 M CB -0.444 31.540 32.600 -1.026 0.000 1.356 65 M HN 0.275 nan 8.290 nan 0.000 0.406 66 L N -0.151 120.824 121.223 -0.413 0.000 2.046 66 L HA -0.216 4.131 4.340 0.012 0.000 0.208 66 L C 2.274 179.011 176.870 -0.222 0.000 1.077 66 L CA 1.374 55.992 54.840 -0.371 0.000 0.747 66 L CB -0.672 41.147 42.059 -0.401 0.000 0.896 66 L HN 0.351 nan 8.230 nan 0.000 0.432 67 E N 0.015 120.109 120.200 -0.176 0.000 2.077 67 E HA -0.207 4.149 4.350 0.012 0.000 0.193 67 E C 1.454 177.993 176.600 -0.102 0.000 0.989 67 E CA 1.300 57.634 56.400 -0.109 0.000 0.800 67 E CB 0.003 29.648 29.700 -0.093 0.000 0.746 67 E HN 0.464 nan 8.360 nan 0.000 0.452 68 D N -0.277 120.041 120.400 -0.136 0.000 2.347 68 D HA -0.006 4.641 4.640 0.012 0.000 0.213 68 D C 0.160 176.393 176.300 -0.111 0.000 0.985 68 D CA 0.209 54.142 54.000 -0.113 0.000 0.879 68 D CB 0.275 41.002 40.800 -0.122 0.000 0.919 68 D HN 0.003 nan 8.370 nan 0.000 0.526 69 R N -0.107 120.306 120.500 -0.145 0.000 3.641 69 R HA -0.220 4.127 4.340 0.012 0.000 0.286 69 R C -0.107 176.112 176.300 -0.135 0.000 1.153 69 R CA 0.549 56.575 56.100 -0.124 0.000 0.775 69 R CB -2.695 27.575 30.300 -0.050 0.000 1.215 69 R HN 0.379 nan 8.270 nan 0.000 0.474 70 Q N -0.909 118.765 119.800 -0.210 0.000 2.541 70 Q HA 0.443 4.790 4.340 0.012 0.000 0.259 70 Q C -1.541 174.325 176.000 -0.223 0.000 0.974 70 Q CA -0.510 55.202 55.803 -0.151 0.000 0.955 70 Q CB 0.898 29.599 28.738 -0.062 0.000 1.517 70 Q HN 0.026 nan 8.270 nan 0.000 0.412 71 F N 3.738 123.651 119.950 -0.061 0.000 2.389 71 F HA 0.530 5.063 4.527 0.010 0.000 0.337 71 F C -1.573 174.218 175.800 -0.016 0.000 1.112 71 F CA -1.607 56.353 58.000 -0.067 0.000 1.192 71 F CB 0.568 39.565 39.000 -0.004 0.000 1.185 71 F HN 0.465 nan 8.300 nan 0.000 0.552 72 P HA -0.033 nan 4.420 nan 0.000 0.270 72 P C 0.790 178.220 177.300 0.216 0.000 1.223 72 P CA -0.080 63.139 63.100 0.198 0.000 0.785 72 P CB 0.570 32.418 31.700 0.247 0.000 0.923 73 E N 1.576 121.849 120.200 0.121 0.000 2.086 73 E HA -0.289 4.068 4.350 0.012 0.000 0.200 73 E C 1.527 178.149 176.600 0.037 0.000 1.012 73 E CA 1.816 58.253 56.400 0.061 0.000 0.812 73 E CB -0.131 29.582 29.700 0.022 0.000 0.743 73 E HN 0.514 nan 8.360 nan 0.000 0.453 74 E N -1.131 119.090 120.200 0.035 0.000 2.110 74 E HA -0.183 4.174 4.350 0.012 0.000 0.193 74 E C 2.038 178.521 176.600 -0.195 0.000 0.988 74 E CA 0.954 57.295 56.400 -0.099 0.000 0.804 74 E CB -0.095 29.514 29.700 -0.152 0.000 0.745 74 E HN 0.345 nan 8.360 nan 0.000 0.458 75 Y N 0.234 120.487 120.300 -0.078 0.000 2.220 75 Y HA -0.137 4.419 4.550 0.011 0.000 0.291 75 Y C 2.667 178.423 175.900 -0.240 0.000 1.129 75 Y CA 1.506 59.508 58.100 -0.162 0.000 1.161 75 Y CB -0.523 37.858 38.460 -0.132 0.000 0.997 75 Y HN 0.031 nan 8.280 nan 0.000 0.522 76 T N 0.156 114.730 114.554 0.032 0.000 2.720 76 T HA -0.240 4.116 4.350 0.012 0.000 0.268 76 T C 1.924 176.609 174.700 -0.025 0.000 1.037 76 T CA 1.746 63.852 62.100 0.009 0.000 1.144 76 T CB -0.226 68.683 68.868 0.068 0.000 0.864 76 T HN 0.258 nan 8.240 nan 0.000 0.444 77 K N 0.912 121.273 120.400 -0.066 0.000 2.026 77 K HA -0.167 4.160 4.320 0.012 0.000 0.208 77 K C 2.113 178.648 176.600 -0.108 0.000 1.048 77 K CA 1.504 57.745 56.287 -0.076 0.000 0.929 77 K CB -0.130 32.306 32.500 -0.108 0.000 0.713 77 K HN 0.159 nan 8.250 nan 0.000 0.439 78 N N 1.201 119.721 118.700 -0.300 0.000 2.069 78 N HA -0.181 4.566 4.740 0.012 0.000 0.191 78 N C 1.948 177.180 175.510 -0.464 0.000 1.031 78 N CA 1.292 53.980 53.050 -0.603 0.000 0.852 78 N CB -0.458 37.277 38.487 -1.253 0.000 1.018 78 N HN 0.193 nan 8.380 nan 0.000 0.423 79 L N -0.396 120.679 121.223 -0.248 0.000 2.042 79 L HA -0.158 4.189 4.340 0.012 0.000 0.210 79 L C 2.197 179.088 176.870 0.035 0.000 1.076 79 L CA 1.044 55.879 54.840 -0.007 0.000 0.749 79 L CB -0.466 41.594 42.059 0.001 0.000 0.893 79 L HN 0.077 nan 8.230 nan 0.000 0.432 80 F N 0.686 120.583 119.950 -0.090 0.000 2.202 80 F HA -0.215 4.317 4.527 0.009 0.000 0.301 80 F C 2.269 178.032 175.800 -0.061 0.000 1.082 80 F CA 1.422 59.387 58.000 -0.058 0.000 1.313 80 F CB -0.169 38.797 39.000 -0.057 0.000 1.024 80 F HN 0.131 nan 8.300 nan 0.000 0.495 81 N N 0.366 119.051 118.700 -0.026 0.000 2.521 81 N HA -0.009 4.738 4.740 0.012 0.000 0.188 81 N C -0.302 175.140 175.510 -0.112 0.000 1.146 81 N CA 0.240 53.236 53.050 -0.090 0.000 0.893 81 N CB 0.287 38.733 38.487 -0.069 0.000 0.975 81 N HN -0.004 nan 8.380 nan 0.000 0.451 82 V N 3.881 123.740 119.914 -0.092 0.000 2.372 82 V HA 0.108 4.235 4.120 0.012 0.000 0.261 82 V C -1.233 174.804 176.094 -0.095 0.000 1.055 82 V CA -0.822 61.454 62.300 -0.040 0.000 0.930 82 V CB 1.410 33.266 31.823 0.055 0.000 1.031 82 V HN 0.090 nan 8.190 nan 0.000 0.479 83 P HA 0.076 nan 4.420 nan 0.000 0.239 83 P C 0.200 177.453 177.300 -0.079 0.000 1.188 83 P CA 0.560 63.590 63.100 -0.117 0.000 0.794 83 P CB 0.731 32.373 31.700 -0.096 0.000 0.937 84 E N -2.086 118.084 120.200 -0.051 0.000 2.437 84 E HA 0.314 4.671 4.350 0.012 0.000 0.280 84 E C -1.150 175.434 176.600 -0.027 0.000 1.044 84 E CA -0.881 55.497 56.400 -0.037 0.000 0.826 84 E CB 0.127 29.807 29.700 -0.033 0.000 1.358 84 E HN -0.390 nan 8.360 nan 0.000 0.459 85 T N 1.397 115.935 114.554 -0.026 0.000 2.849 85 T HA 0.101 4.458 4.350 0.012 0.000 0.289 85 T C -0.214 174.462 174.700 -0.040 0.000 1.010 85 T CA 0.548 62.629 62.100 -0.032 0.000 1.161 85 T CB 0.283 69.132 68.868 -0.031 0.000 0.989 85 T HN 0.397 nan 8.240 nan 0.000 0.523 86 S N 2.689 118.357 115.700 -0.053 0.000 2.596 86 S HA 0.572 5.049 4.470 0.012 0.000 0.318 86 S C -0.121 174.407 174.600 -0.120 0.000 1.097 86 S CA -0.896 57.261 58.200 -0.071 0.000 1.080 86 S CB 0.481 63.648 63.200 -0.054 0.000 0.991 86 S HN 0.802 nan 8.310 nan 0.000 0.471 87 S N 3.689 119.322 115.700 -0.112 0.000 2.621 87 S HA 0.571 5.048 4.470 0.012 0.000 0.302 87 S C -0.038 174.510 174.600 -0.087 0.000 1.093 87 S CA -0.770 57.354 58.200 -0.126 0.000 1.017 87 S CB 0.504 63.663 63.200 -0.069 0.000 1.077 87 S HN 0.889 nan 8.310 nan 0.000 0.517 88 N N -0.231 118.455 118.700 -0.024 0.000 2.738 88 N HA -0.131 4.616 4.740 0.012 0.000 0.249 88 N C -1.053 174.412 175.510 -0.075 0.000 1.047 88 N CA 0.372 53.453 53.050 0.051 0.000 0.707 88 N CB -1.513 37.024 38.487 0.083 0.000 0.937 88 N HN 0.600 nan 8.380 nan 0.000 0.545 89 L N 0.650 121.751 121.223 -0.203 0.000 2.331 89 L HA 0.414 4.760 4.340 0.012 0.000 0.278 89 L C 0.626 177.342 176.870 -0.255 0.000 1.106 89 L CA -0.233 54.345 54.840 -0.437 0.000 0.824 89 L CB 0.535 41.964 42.059 -1.050 0.000 1.142 89 L HN 0.281 nan 8.230 nan 0.000 0.443 90 D N 1.823 122.122 120.400 -0.169 0.000 2.812 90 D HA 0.201 4.848 4.640 0.012 0.000 0.318 90 D C 0.821 177.151 176.300 0.050 0.000 1.234 90 D CA -0.755 53.248 54.000 0.006 0.000 0.989 90 D CB 0.455 41.266 40.800 0.018 0.000 1.442 90 D HN 0.391 nan 8.370 nan 0.000 0.537 91 I N -2.173 118.444 120.570 0.078 0.000 2.399 91 I HA -0.162 4.015 4.170 0.012 0.000 0.254 91 I C 0.736 176.884 176.117 0.052 0.000 1.146 91 I CA 1.267 62.614 61.300 0.078 0.000 1.412 91 I CB -0.633 37.403 38.000 0.060 0.000 1.076 91 I HN 0.110 nan 8.210 nan 0.000 0.432 92 N N 0.998 119.714 118.700 0.026 0.000 2.336 92 N HA 0.123 4.870 4.740 0.012 0.000 0.189 92 N C 0.683 176.193 175.510 -0.000 0.000 1.113 92 N CA 0.138 53.196 53.050 0.015 0.000 0.858 92 N CB 0.182 38.675 38.487 0.009 0.000 0.970 92 N HN 0.346 nan 8.380 nan 0.000 0.471 99 P HA 0.177 nan 4.420 nan 0.000 0.272 99 P C 0.964 178.303 177.300 0.065 0.000 1.223 99 P CA -0.178 62.938 63.100 0.028 0.000 0.784 99 P CB 1.249 32.920 31.700 -0.047 0.000 0.923 100 V N 1.857 121.803 119.914 0.054 0.000 2.277 100 V HA -0.300 3.827 4.120 0.012 0.000 0.253 100 V C 2.512 178.635 176.094 0.048 0.000 1.067 100 V CA 2.530 64.865 62.300 0.058 0.000 1.047 100 V CB -1.182 30.664 31.823 0.039 0.000 0.649 100 V HN 0.676 nan 8.190 nan 0.000 0.447 101 E N 0.274 120.485 120.200 0.019 0.000 2.204 101 E HA -0.205 4.152 4.350 0.012 0.000 0.195 101 E C 1.243 177.852 176.600 0.014 0.000 0.990 101 E CA 1.305 57.712 56.400 0.011 0.000 0.821 101 E CB -0.576 29.117 29.700 -0.011 0.000 0.750 101 E HN 0.635 nan 8.360 nan 0.000 0.477 102 N N 0.605 119.289 118.700 -0.026 0.000 2.230 102 N HA 0.102 4.848 4.740 0.012 0.000 0.202 102 N C 0.980 176.538 175.510 0.080 0.000 1.119 102 N CA 0.010 53.022 53.050 -0.063 0.000 0.851 102 N CB 0.286 38.521 38.487 -0.419 0.000 0.990 102 N HN 0.148 nan 8.380 nan 0.000 0.497 103 R N 0.851 121.388 120.500 0.062 0.000 2.323 103 R HA -0.021 4.326 4.340 0.012 0.000 0.198 103 R C 0.836 177.092 176.300 -0.073 0.000 0.988 103 R CA 0.445 56.549 56.100 0.006 0.000 1.041 103 R CB 0.102 30.508 30.300 0.177 0.000 0.926 103 R HN 0.280 nan 8.270 nan 0.000 0.476 104 D N 0.614 121.002 120.400 -0.020 0.000 2.309 104 D HA -0.188 4.459 4.640 0.012 0.000 0.212 104 D C 1.666 177.881 176.300 -0.142 0.000 0.968 104 D CA 0.499 54.481 54.000 -0.029 0.000 0.882 104 D CB -0.081 40.736 40.800 0.028 0.000 0.918 104 D HN 0.146 nan 8.370 nan 0.000 0.503 105 L N -0.197 120.840 121.223 -0.310 0.000 2.187 105 L HA -0.056 4.291 4.340 0.012 0.000 0.213 105 L C 1.194 177.722 176.870 -0.570 0.000 1.100 105 L CA 1.425 55.938 54.840 -0.545 0.000 0.765 105 L CB -0.611 40.925 42.059 -0.871 0.000 0.904 105 L HN 0.005 nan 8.230 nan 0.000 0.437 106 F N -1.942 117.957 119.950 -0.086 0.000 2.750 106 F HA 0.223 4.757 4.527 0.011 0.000 0.297 106 F C 1.892 177.675 175.800 -0.028 0.000 1.138 106 F CA -0.385 57.571 58.000 -0.074 0.000 1.346 106 F CB -0.437 38.497 39.000 -0.109 0.000 0.965 106 F HN 0.026 nan 8.300 nan 0.000 0.514 107 Q N 1.545 121.381 119.800 0.059 0.000 2.118 107 Q HA -0.155 4.192 4.340 0.012 0.000 0.211 107 Q C 0.817 176.855 176.000 0.062 0.000 0.998 107 Q CA 1.610 57.442 55.803 0.048 0.000 0.872 107 Q CB 0.008 28.753 28.738 0.011 0.000 0.925 107 Q HN 0.499 nan 8.270 nan 0.000 0.414 108 A N -1.537 121.325 122.820 0.069 0.000 2.539 108 A HA 0.630 4.957 4.320 0.012 0.000 0.296 108 A C 0.000 177.638 177.584 0.089 0.000 1.073 108 A CA -0.174 51.902 52.037 0.066 0.000 0.700 108 A CB 1.283 20.312 19.000 0.048 0.000 1.296 108 A HN 0.365 nan 8.150 nan 0.000 0.405 109 G N -0.787 108.061 108.800 0.080 0.000 2.645 109 G HA2 0.004 3.971 3.960 0.012 0.000 0.246 109 G HA3 0.004 3.971 3.960 0.012 0.000 0.246 109 G C -0.562 174.407 174.900 0.115 0.000 1.322 109 G CA 0.135 45.291 45.100 0.094 0.000 0.898 109 G HN 1.394 nan 8.290 nan 0.000 0.573 110 L N 0.159 121.474 121.223 0.153 0.000 2.341 110 L HA 0.663 5.010 4.340 0.012 0.000 0.278 110 L C 0.166 177.222 176.870 0.311 0.000 1.005 110 L CA -0.672 54.287 54.840 0.199 0.000 0.818 110 L CB 2.494 44.677 42.059 0.208 0.000 1.259 110 L HN 0.705 nan 8.230 nan 0.000 0.418 111 T N 0.728 115.393 114.554 0.185 0.000 2.841 111 T HA 0.520 4.877 4.350 0.012 0.000 0.283 111 T C -0.461 174.176 174.700 -0.105 0.000 1.000 111 T CA -0.474 61.699 62.100 0.121 0.000 0.977 111 T CB 1.870 70.867 68.868 0.215 0.000 0.979 111 T HN 0.425 nan 8.240 nan 0.000 0.446 112 T N 3.150 117.532 114.554 -0.286 0.000 2.824 112 T HA 0.606 4.963 4.350 0.012 0.000 0.282 112 T C -0.353 174.238 174.700 -0.182 0.000 0.993 112 T CA -0.489 61.377 62.100 -0.389 0.000 0.967 112 T CB 0.659 69.011 68.868 -0.860 0.000 0.960 112 T HN 0.414 nan 8.240 nan 0.000 0.441 113 I N 3.061 123.569 120.570 -0.103 0.000 2.362 113 I HA 0.494 4.671 4.170 0.012 0.000 0.289 113 I C -0.713 175.392 176.117 -0.019 0.000 0.994 113 I CA -0.949 60.347 61.300 -0.008 0.000 1.158 113 I CB 1.725 39.761 38.000 0.060 0.000 1.315 113 I HN 0.247 nan 8.210 nan 0.000 0.451 114 V N 8.122 128.038 119.914 0.003 0.000 2.409 114 V HA 0.320 4.447 4.120 0.012 0.000 0.290 114 V C -2.333 173.775 176.094 0.024 0.000 1.017 114 V CA -1.916 60.386 62.300 0.003 0.000 0.841 114 V CB 1.586 33.411 31.823 0.003 0.000 1.003 114 V HN 0.539 nan 8.190 nan 0.000 0.426 115 P HA 0.200 nan 4.420 nan 0.000 0.265 115 P C -0.427 176.888 177.300 0.024 0.000 1.193 115 P CA 0.235 63.339 63.100 0.008 0.000 0.765 115 P CB 0.501 32.184 31.700 -0.029 0.000 0.823 116 I N 4.562 125.155 120.570 0.039 0.000 2.304 116 I HA 0.322 4.499 4.170 0.012 0.000 0.291 116 I C 0.308 176.452 176.117 0.046 0.000 1.018 116 I CA -0.192 61.140 61.300 0.053 0.000 1.260 116 I CB 0.323 38.364 38.000 0.069 0.000 1.390 116 I HN 0.121 nan 8.210 nan 0.000 0.475 117 I N 5.351 125.946 120.570 0.042 0.000 2.509 117 I HA 0.715 4.892 4.170 0.012 0.000 0.293 117 I C 0.207 176.352 176.117 0.046 0.000 1.020 117 I CA -0.465 60.855 61.300 0.035 0.000 1.088 117 I CB 2.162 40.171 38.000 0.015 0.000 1.267 117 I HN 0.638 nan 8.210 nan 0.000 0.430 118 G N 2.279 111.108 108.800 0.048 0.000 2.766 118 G HA2 0.494 4.461 3.960 0.012 0.000 0.297 118 G HA3 0.494 4.461 3.960 0.012 0.000 0.297 118 G C 0.162 175.089 174.900 0.044 0.000 1.431 118 G CA -0.147 44.983 45.100 0.051 0.000 1.042 118 G HN 1.003 nan 8.290 nan 0.000 0.542 119 G N -0.201 108.622 108.800 0.038 0.000 2.283 119 G HA2 0.198 4.165 3.960 0.012 0.000 0.280 119 G HA3 0.198 4.165 3.960 0.012 0.000 0.280 119 G C 1.652 176.569 174.900 0.029 0.000 1.029 119 G CA 1.402 46.522 45.100 0.033 0.000 0.840 119 G HN 2.699 nan 8.290 nan 0.000 0.505 120 G N -1.647 107.168 108.800 0.025 0.000 2.196 120 G HA2 -0.284 3.683 3.960 0.012 0.000 0.268 120 G HA3 -0.284 3.683 3.960 0.012 0.000 0.268 120 G C 0.198 175.112 174.900 0.023 0.000 0.975 120 G CA 1.321 46.432 45.100 0.019 0.000 0.648 120 G HN 1.011 nan 8.290 nan 0.000 0.538 121 E N -0.723 119.498 120.200 0.034 0.000 2.221 121 E HA 0.558 4.915 4.350 0.012 0.000 0.268 121 E C 0.055 176.686 176.600 0.052 0.000 0.933 121 E CA -1.242 55.188 56.400 0.049 0.000 0.809 121 E CB 1.119 30.855 29.700 0.061 0.000 1.190 121 E HN 0.101 nan 8.360 nan 0.000 0.406 122 R N 2.297 122.839 120.500 0.070 0.000 2.291 122 R HA 0.106 4.453 4.340 0.012 0.000 0.333 122 R C 0.041 176.413 176.300 0.120 0.000 1.082 122 R CA 0.348 56.491 56.100 0.072 0.000 0.948 122 R CB -0.342 29.977 30.300 0.031 0.000 1.009 122 R HN 0.585 nan 8.270 nan 0.000 0.460 123 L N 2.525 123.801 121.223 0.089 0.000 2.513 123 L HA 0.424 4.771 4.340 0.012 0.000 0.222 123 L C 1.111 178.029 176.870 0.079 0.000 1.096 123 L CA 0.467 55.358 54.840 0.086 0.000 0.857 123 L CB 0.207 42.314 42.059 0.080 0.000 1.026 123 L HN 0.886 nan 8.230 nan 0.000 0.469 124 G N -1.002 107.848 108.800 0.084 0.000 2.344 124 G HA2 0.281 4.247 3.960 0.012 0.000 0.282 124 G HA3 0.281 4.247 3.960 0.012 0.000 0.282 124 G C -1.363 173.584 174.900 0.079 0.000 1.281 124 G CA -0.456 44.691 45.100 0.078 0.000 0.877 124 G HN -0.231 nan 8.290 nan 0.000 0.494 125 T N 0.249 114.855 114.554 0.085 0.000 2.971 125 T HA 0.533 4.889 4.350 0.012 0.000 0.304 125 T C -1.330 173.437 174.700 0.111 0.000 1.038 125 T CA -0.361 61.794 62.100 0.093 0.000 1.007 125 T CB 1.898 70.829 68.868 0.105 0.000 1.055 125 T HN 0.802 nan 8.240 nan 0.000 0.451 126 L N 4.337 125.620 121.223 0.100 0.000 2.264 126 L HA 0.644 4.991 4.340 0.012 0.000 0.289 126 L C -1.058 175.890 176.870 0.129 0.000 1.044 126 L CA -0.371 54.540 54.840 0.118 0.000 0.807 126 L CB 0.162 42.275 42.059 0.089 0.000 1.192 126 L HN 0.617 nan 8.230 nan 0.000 0.425 127 I N 6.078 126.776 120.570 0.213 0.000 2.377 127 I HA 0.364 4.541 4.170 0.012 0.000 0.293 127 I C -0.934 175.367 176.117 0.307 0.000 0.987 127 I CA -0.643 60.802 61.300 0.241 0.000 1.185 127 I CB 1.520 39.694 38.000 0.291 0.000 1.341 127 I HN 0.436 nan 8.210 nan 0.000 0.455 128 L N 5.976 127.296 121.223 0.161 0.000 2.346 128 L HA 0.626 4.973 4.340 0.012 0.000 0.276 128 L C -0.100 176.938 176.870 0.280 0.000 1.006 128 L CA -0.164 54.782 54.840 0.176 0.000 0.817 128 L CB 2.005 44.052 42.059 -0.021 0.000 1.272 128 L HN 0.660 nan 8.230 nan 0.000 0.421 129 S N 2.070 118.040 115.700 0.450 0.000 2.540 129 S HA 0.875 5.352 4.470 0.012 0.000 0.275 129 S C -0.804 174.024 174.600 0.380 0.000 1.123 129 S CA -1.024 57.449 58.200 0.456 0.000 0.907 129 S CB 2.159 65.597 63.200 0.396 0.000 1.081 129 S HN 0.596 nan 8.310 nan 0.000 0.476 130 R N 0.881 121.555 120.500 0.289 0.000 2.725 130 R HA 0.450 4.797 4.340 0.012 0.000 0.277 130 R C 0.355 176.700 176.300 0.074 0.000 0.987 130 R CA -0.931 55.220 56.100 0.085 0.000 0.901 130 R CB 1.601 31.805 30.300 -0.160 0.000 1.207 130 R HN 0.568 nan 8.270 nan 0.000 0.463 131 L N 2.108 123.356 121.223 0.041 0.000 2.056 131 L HA -0.165 4.182 4.340 0.012 0.000 0.207 131 L C 1.406 178.289 176.870 0.021 0.000 1.078 131 L CA 2.164 57.027 54.840 0.039 0.000 0.749 131 L CB -0.070 42.005 42.059 0.028 0.000 0.901 131 L HN 0.800 nan 8.230 nan 0.000 0.433 132 Q N -3.568 116.225 119.800 -0.011 0.000 1.985 132 Q HA 0.197 4.544 4.340 0.012 0.000 0.221 132 Q C -0.649 175.321 176.000 -0.050 0.000 0.728 132 Q CA -0.340 55.452 55.803 -0.018 0.000 0.882 132 Q CB 0.263 28.994 28.738 -0.012 0.000 1.203 132 Q HN 0.225 nan 8.270 nan 0.000 0.441 133 D N 2.915 123.254 120.400 -0.102 0.000 2.277 133 D HA 0.185 4.832 4.640 0.012 0.000 0.249 133 D C -0.354 175.807 176.300 -0.231 0.000 1.134 133 D CA -0.004 53.909 54.000 -0.146 0.000 0.863 133 D CB 1.314 42.015 40.800 -0.165 0.000 1.143 133 D HN 0.151 nan 8.370 nan 0.000 0.458 134 Q N 1.109 120.823 119.800 -0.143 0.000 2.392 134 Q HA 0.146 4.493 4.340 0.012 0.000 0.262 134 Q C -0.289 175.606 176.000 -0.175 0.000 1.003 134 Q CA 0.006 55.751 55.803 -0.096 0.000 0.888 134 Q CB 0.665 29.400 28.738 -0.004 0.000 1.260 134 Q HN 0.331 nan 8.270 nan 0.000 0.435 135 F N 2.998 122.954 119.950 0.010 0.000 2.445 135 F HA 0.061 4.595 4.527 0.012 0.000 0.359 135 F C 0.838 176.644 175.800 0.010 0.000 1.101 135 F CA -0.530 57.479 58.000 0.014 0.000 1.177 135 F CB 0.286 39.296 39.000 0.017 0.000 1.110 135 F HN 0.538 nan 8.300 nan 0.000 0.522 136 N N 0.763 119.553 118.700 0.149 0.000 2.604 136 N HA 0.189 4.936 4.740 0.012 0.000 0.297 136 N C 0.354 175.926 175.510 0.103 0.000 1.266 136 N CA -0.643 52.466 53.050 0.098 0.000 0.961 136 N CB 0.340 38.858 38.487 0.053 0.000 1.166 136 N HN 0.315 nan 8.380 nan 0.000 0.601 137 D N -0.705 119.737 120.400 0.069 0.000 2.144 137 D HA -0.111 4.536 4.640 0.012 0.000 0.199 137 D C 0.676 177.016 176.300 0.067 0.000 0.984 137 D CA 1.144 55.179 54.000 0.060 0.000 0.834 137 D CB -0.274 40.551 40.800 0.041 0.000 0.955 137 D HN 0.529 nan 8.370 nan 0.000 0.465 138 D N 0.776 121.216 120.400 0.067 0.000 2.123 138 D HA -0.127 4.520 4.640 0.012 0.000 0.196 138 D C 1.550 177.905 176.300 0.092 0.000 0.992 138 D CA 0.868 54.910 54.000 0.071 0.000 0.833 138 D CB -0.256 40.581 40.800 0.061 0.000 0.954 138 D HN 0.195 nan 8.370 nan 0.000 0.455 139 D N -0.078 120.391 120.400 0.115 0.000 2.123 139 D HA -0.118 4.529 4.640 0.012 0.000 0.196 139 D C 2.122 178.518 176.300 0.160 0.000 0.992 139 D CA 0.443 54.546 54.000 0.172 0.000 0.833 139 D CB -0.152 40.818 40.800 0.283 0.000 0.954 139 D HN 0.126 nan 8.370 nan 0.000 0.455 140 L N 0.801 122.099 121.223 0.125 0.000 2.093 140 L HA -0.067 4.280 4.340 0.012 0.000 0.208 140 L C 2.449 179.362 176.870 0.072 0.000 1.085 140 L CA 0.869 55.755 54.840 0.076 0.000 0.755 140 L CB -0.765 41.325 42.059 0.051 0.000 0.904 140 L HN 0.055 nan 8.230 nan 0.000 0.435 141 I N -1.086 119.530 120.570 0.076 0.000 2.163 141 I HA -0.358 3.819 4.170 0.012 0.000 0.243 141 I C 2.337 178.529 176.117 0.125 0.000 1.085 141 I CA 1.364 62.712 61.300 0.079 0.000 1.347 141 I CB -0.276 37.767 38.000 0.071 0.000 1.044 141 I HN 0.202 nan 8.210 nan 0.000 0.408 142 L N 0.183 121.484 121.223 0.130 0.000 2.056 142 L HA -0.166 4.181 4.340 0.012 0.000 0.207 142 L C 2.842 179.793 176.870 0.135 0.000 1.078 142 L CA 1.214 56.140 54.840 0.144 0.000 0.749 142 L CB -0.766 41.358 42.059 0.107 0.000 0.901 142 L HN 0.235 nan 8.230 nan 0.000 0.433 143 A N 0.070 122.957 122.820 0.111 0.000 1.902 143 A HA -0.219 4.108 4.320 0.012 0.000 0.217 143 A C 2.179 179.817 177.584 0.090 0.000 1.181 143 A CA 1.700 53.788 52.037 0.086 0.000 0.623 143 A CB -0.423 18.605 19.000 0.046 0.000 0.818 143 A HN 0.447 nan 8.150 nan 0.000 0.443 144 E N -1.726 118.529 120.200 0.092 0.000 2.106 144 E HA -0.162 4.194 4.350 0.012 0.000 0.192 144 E C 1.924 178.616 176.600 0.154 0.000 0.984 144 E CA 1.031 57.484 56.400 0.089 0.000 0.806 144 E CB -0.269 29.461 29.700 0.050 0.000 0.750 144 E HN 0.691 nan 8.360 nan 0.000 0.458 145 Y N 1.304 121.620 120.300 0.028 0.000 2.145 145 Y HA -0.135 4.420 4.550 0.008 0.000 0.286 145 Y C 2.378 178.298 175.900 0.034 0.000 1.145 145 Y CA 1.573 59.690 58.100 0.028 0.000 1.148 145 Y CB -0.923 37.554 38.460 0.027 0.000 0.981 145 Y HN -0.006 nan 8.280 nan 0.000 0.507 146 G N -0.535 108.368 108.800 0.172 0.000 2.418 146 G HA2 -0.239 3.728 3.960 0.012 0.000 0.217 146 G HA3 -0.239 3.728 3.960 0.012 0.000 0.217 146 G C 1.921 176.882 174.900 0.101 0.000 1.158 146 G CA 1.300 46.444 45.100 0.072 0.000 0.771 146 G HN 0.568 nan 8.290 nan 0.000 0.545 147 A N 0.350 123.238 122.820 0.112 0.000 1.908 147 A HA -0.060 4.267 4.320 0.012 0.000 0.218 147 A C 2.536 180.187 177.584 0.112 0.000 1.181 147 A CA 2.546 54.644 52.037 0.102 0.000 0.627 147 A CB -1.059 17.989 19.000 0.081 0.000 0.818 147 A HN 0.304 nan 8.150 nan 0.000 0.445 148 T N -0.232 114.403 114.554 0.136 0.000 2.684 148 T HA -0.139 4.218 4.350 0.012 0.000 0.267 148 T C 1.895 176.676 174.700 0.136 0.000 1.036 148 T CA 1.680 63.862 62.100 0.137 0.000 1.148 148 T CB -0.521 68.446 68.868 0.166 0.000 0.863 148 T HN 0.175 nan 8.240 nan 0.000 0.436 149 V N 1.272 121.271 119.914 0.142 0.000 2.287 149 V HA -0.163 3.964 4.120 0.012 0.000 0.248 149 V C 2.685 178.836 176.094 0.095 0.000 1.053 149 V CA 1.395 63.749 62.300 0.090 0.000 1.027 149 V CB -0.820 31.015 31.823 0.018 0.000 0.646 149 V HN 0.318 nan 8.190 nan 0.000 0.447 150 V N 0.996 120.982 119.914 0.119 0.000 2.332 150 V HA -0.210 3.917 4.120 0.012 0.000 0.248 150 V C 2.641 178.852 176.094 0.194 0.000 1.055 150 V CA 2.226 64.635 62.300 0.182 0.000 1.038 150 V CB -1.480 30.457 31.823 0.190 0.000 0.651 150 V HN 0.620 nan 8.190 nan 0.000 0.450 151 G N -0.957 107.928 108.800 0.141 0.000 2.418 151 G HA2 -0.342 3.624 3.960 0.012 0.000 0.217 151 G HA3 -0.342 3.624 3.960 0.012 0.000 0.217 151 G C 1.597 176.565 174.900 0.114 0.000 1.158 151 G CA 1.264 46.437 45.100 0.122 0.000 0.771 151 G HN 0.397 nan 8.290 nan 0.000 0.545 152 M N 0.313 119.973 119.600 0.098 0.000 2.089 152 M HA -0.093 4.394 4.480 0.012 0.000 0.257 152 M C 2.394 178.738 176.300 0.073 0.000 1.071 152 M CA 1.463 56.809 55.300 0.077 0.000 1.096 152 M CB -0.070 32.571 32.600 0.067 0.000 1.330 152 M HN 0.131 nan 8.290 nan 0.000 0.403 153 E N -0.505 119.746 120.200 0.086 0.000 2.158 153 E HA -0.044 4.312 4.350 0.012 0.000 0.191 153 E C 2.117 178.793 176.600 0.127 0.000 0.982 153 E CA 1.044 57.474 56.400 0.050 0.000 0.823 153 E CB -0.293 29.393 29.700 -0.024 0.000 0.766 153 E HN 0.586 nan 8.360 nan 0.000 0.468 154 I N 0.958 121.682 120.570 0.258 0.000 2.286 154 I HA -0.269 3.908 4.170 0.012 0.000 0.248 154 I C 2.364 178.582 176.117 0.169 0.000 1.115 154 I CA 0.877 62.358 61.300 0.302 0.000 1.392 154 I CB -0.215 37.922 38.000 0.228 0.000 1.065 154 I HN 0.058 nan 8.210 nan 0.000 0.418 155 L N -0.124 121.170 121.223 0.117 0.000 2.027 155 L HA -0.185 4.162 4.340 0.012 0.000 0.206 155 L C 2.804 179.712 176.870 0.063 0.000 1.074 155 L CA 1.133 56.021 54.840 0.080 0.000 0.745 155 L CB -0.677 41.421 42.059 0.065 0.000 0.898 155 L HN 0.196 nan 8.230 nan 0.000 0.433 156 R N 0.304 120.834 120.500 0.051 0.000 2.091 156 R HA -0.205 4.142 4.340 0.012 0.000 0.238 156 R C 2.184 178.498 176.300 0.023 0.000 1.136 156 R CA 1.579 57.694 56.100 0.025 0.000 0.959 156 R CB -0.283 30.019 30.300 0.004 0.000 0.856 156 R HN 0.378 nan 8.270 nan 0.000 0.437 157 E N 0.643 120.865 120.200 0.037 0.000 2.110 157 E HA -0.194 4.163 4.350 0.012 0.000 0.193 157 E C 1.524 178.165 176.600 0.067 0.000 0.988 157 E CA 1.174 57.603 56.400 0.047 0.000 0.804 157 E CB 0.148 29.907 29.700 0.098 0.000 0.745 157 E HN 0.019 nan 8.360 nan 0.000 0.458 158 K N 0.138 120.585 120.400 0.078 0.000 2.209 158 K HA -0.025 4.301 4.320 0.012 0.000 0.204 158 K C 1.220 177.847 176.600 0.044 0.000 1.048 158 K CA 1.085 57.410 56.287 0.064 0.000 0.940 158 K CB -0.037 32.502 32.500 0.065 0.000 0.729 158 K HN 0.110 nan 8.250 nan 0.000 0.451 159 A N 0.047 122.889 122.820 0.036 0.000 2.610 159 A HA 0.183 4.510 4.320 0.012 0.000 0.286 159 A C -0.147 177.448 177.584 0.019 0.000 1.306 159 A CA -0.322 51.731 52.037 0.026 0.000 0.942 159 A CB -0.085 18.929 19.000 0.023 0.000 1.112 159 A HN 0.153 nan 8.150 nan 0.000 0.527 160 E N 0.000 120.212 120.200 0.020 0.000 2.725 160 E HA 0.000 4.357 4.350 0.012 0.000 0.291 160 E CA 0.000 56.407 56.400 0.012 0.000 0.976 160 E CB 0.000 29.704 29.700 0.008 0.000 0.812 160 E HN 0.000 nan 8.360 nan 0.000 0.440