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 3pgg_1_B DATA FIRST_RESID 23 DATA SEQUENCE GGNIILPLAL IDKCIGNRIY VVMKGDKEFS GVLRGFDEYV NMVLDDVQEY DATA SEQUENCE GFKAXXXXXX XXXXXXKRVM VNRLETILLS GNNVAMLVPG GD 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 23 G HA2 0.000 nan 3.960 nan 0.000 0.244 23 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 23 G C 0.000 174.900 174.900 0.000 0.000 0.946 23 G CA 0.000 45.100 45.100 0.000 0.000 0.502 24 G N -0.478 108.322 108.800 0.000 0.000 2.771 24 G HA2 0.347 4.308 3.960 0.001 0.000 0.242 24 G HA3 0.347 4.308 3.960 0.001 0.000 0.242 24 G C -0.028 174.872 174.900 0.000 0.000 1.233 24 G CA -0.268 44.832 45.100 -0.000 0.000 0.858 24 G HN 0.626 nan 8.290 nan 0.000 0.591 25 N N -0.424 118.277 118.700 0.000 0.000 2.483 25 N HA 0.104 4.845 4.740 0.001 0.000 0.264 25 N C -0.018 175.492 175.510 0.000 0.000 1.197 25 N CA 0.183 53.233 53.050 0.000 0.000 0.927 25 N CB 1.208 39.695 38.487 0.000 0.000 1.065 25 N HN 0.304 nan 8.380 nan 0.000 0.461 26 I N 2.572 123.143 120.570 0.001 0.000 2.331 26 I HA 0.275 4.446 4.170 0.001 0.000 0.292 26 I C 0.308 176.425 176.117 0.000 0.000 0.998 26 I CA -0.442 60.858 61.300 0.000 0.000 1.267 26 I CB 0.727 38.728 38.000 0.001 0.000 1.386 26 I HN 0.251 nan 8.210 nan 0.000 0.476 27 I N 7.440 128.009 120.570 -0.002 0.000 2.371 27 I HA 0.290 4.460 4.170 0.001 0.000 0.282 27 I C -0.076 176.038 176.117 -0.004 0.000 1.031 27 I CA -0.441 60.857 61.300 -0.004 0.000 1.180 27 I CB 0.577 38.573 38.000 -0.007 0.000 1.336 27 I HN 0.349 nan 8.210 nan 0.000 0.467 28 L N 7.562 128.784 121.223 -0.002 0.000 2.452 28 L HA 0.172 4.512 4.340 0.001 0.000 0.267 28 L C -1.224 175.641 176.870 -0.008 0.000 1.188 28 L CA -1.308 53.532 54.840 -0.000 0.000 0.821 28 L CB 0.245 42.309 42.059 0.008 0.000 1.102 28 L HN 0.308 nan 8.230 nan 0.000 0.470 29 P HA -0.135 nan 4.420 nan 0.000 0.215 29 P C 1.685 178.961 177.300 -0.041 0.000 1.153 29 P CA 1.307 64.394 63.100 -0.022 0.000 0.853 29 P CB 0.236 31.931 31.700 -0.009 0.000 0.788 30 L N -1.503 119.720 121.223 -0.001 0.000 2.217 30 L HA -0.063 4.278 4.340 0.001 0.000 0.211 30 L C 2.411 179.285 176.870 0.007 0.000 1.107 30 L CA 1.117 55.977 54.840 0.032 0.000 0.783 30 L CB -1.006 41.148 42.059 0.158 0.000 0.919 30 L HN -0.064 nan 8.230 nan 0.000 0.442 31 A N 0.208 123.037 122.820 0.015 0.000 1.930 31 A HA -0.209 4.112 4.320 0.001 0.000 0.217 31 A C 2.209 179.766 177.584 -0.043 0.000 1.175 31 A CA 1.389 53.432 52.037 0.010 0.000 0.627 31 A CB -0.568 18.442 19.000 0.017 0.000 0.815 31 A HN 0.306 nan 8.150 nan 0.000 0.443 32 L N 0.250 121.433 121.223 -0.066 0.000 2.012 32 L HA -0.164 4.176 4.340 0.001 0.000 0.210 32 L C 2.262 179.040 176.870 -0.153 0.000 1.073 32 L CA 1.944 56.734 54.840 -0.083 0.000 0.748 32 L CB -0.408 41.610 42.059 -0.068 0.000 0.891 32 L HN 0.465 nan 8.230 nan 0.000 0.431 33 I N -0.913 119.489 120.570 -0.281 0.000 2.226 33 I HA -0.278 3.892 4.170 0.001 0.000 0.245 33 I C 2.309 178.092 176.117 -0.557 0.000 1.100 33 I CA 1.505 62.497 61.300 -0.512 0.000 1.374 33 I CB -0.732 36.725 38.000 -0.905 0.000 1.057 33 I HN 0.364 nan 8.210 nan 0.000 0.413 34 D N 1.253 121.384 120.400 -0.448 0.000 2.116 34 D HA -0.195 4.445 4.640 0.001 0.000 0.193 34 D C 2.205 178.508 176.300 0.004 0.000 0.998 34 D CA 1.422 55.412 54.000 -0.017 0.000 0.836 34 D CB 0.178 41.088 40.800 0.183 0.000 0.951 34 D HN 0.089 nan 8.370 nan 0.000 0.449 35 K N -0.412 119.967 120.400 -0.034 0.000 2.360 35 K HA -0.072 4.248 4.320 0.001 0.000 0.201 35 K C 2.122 178.711 176.600 -0.018 0.000 1.046 35 K CA 0.547 56.826 56.287 -0.013 0.000 0.945 35 K CB -0.716 31.774 32.500 -0.017 0.000 0.750 35 K HN 0.447 nan 8.250 nan 0.000 0.464 36 C N 0.145 119.414 119.300 -0.052 0.000 2.514 36 C HA 0.321 4.782 4.460 0.001 0.000 0.271 36 C C 1.154 176.145 174.990 0.000 0.000 1.399 36 C CA -0.660 58.337 59.018 -0.036 0.000 1.765 36 C CB -0.890 26.808 27.740 -0.071 0.000 1.893 36 C HN 0.472 nan 8.230 nan 0.000 0.531 37 I N 1.613 122.198 120.570 0.026 0.000 2.752 37 I HA 0.197 4.367 4.170 0.001 0.000 0.289 37 I C 1.529 177.674 176.117 0.047 0.000 1.197 37 I CA 1.736 63.075 61.300 0.065 0.000 1.432 37 I CB -0.017 38.052 38.000 0.115 0.000 1.359 37 I HN 0.573 nan 8.210 nan 0.000 0.571 38 G N 4.209 113.036 108.800 0.045 0.000 2.253 38 G HA2 -0.249 3.711 3.960 0.001 0.000 0.251 38 G HA3 -0.249 3.711 3.960 0.001 0.000 0.251 38 G C 0.150 175.069 174.900 0.032 0.000 0.998 38 G CA -0.290 44.831 45.100 0.036 0.000 0.621 38 G HN 0.582 nan 8.290 nan 0.000 0.524 39 N N -0.051 118.667 118.700 0.031 0.000 2.466 39 N HA 0.532 5.273 4.740 0.001 0.000 0.294 39 N C 0.150 175.684 175.510 0.040 0.000 1.129 39 N CA -0.716 52.353 53.050 0.031 0.000 0.931 39 N CB 1.186 39.688 38.487 0.024 0.000 1.193 39 N HN 0.497 nan 8.380 nan 0.000 0.500 40 R N 1.796 122.325 120.500 0.048 0.000 2.316 40 R HA 0.293 4.633 4.340 0.001 0.000 0.314 40 R C -0.051 176.297 176.300 0.080 0.000 1.069 40 R CA -0.165 55.975 56.100 0.068 0.000 0.959 40 R CB -0.223 30.122 30.300 0.075 0.000 0.987 40 R HN 0.681 nan 8.270 nan 0.000 0.446 41 I N 0.677 121.301 120.570 0.091 0.000 2.982 41 I HA 0.509 4.679 4.170 0.001 0.000 0.312 41 I C -1.372 174.857 176.117 0.186 0.000 1.041 41 I CA -1.361 60.004 61.300 0.109 0.000 1.053 41 I CB 1.563 39.601 38.000 0.063 0.000 1.248 41 I HN 0.517 nan 8.210 nan 0.000 0.471 42 Y N 2.370 122.699 120.300 0.048 0.000 2.350 42 Y HA 0.685 5.236 4.550 0.000 0.000 0.338 42 Y C -1.110 174.838 175.900 0.080 0.000 0.961 42 Y CA -0.639 57.503 58.100 0.070 0.000 1.100 42 Y CB 1.814 40.292 38.460 0.030 0.000 1.179 42 Y HN 0.384 nan 8.280 nan 0.000 0.454 43 V N 6.784 126.614 119.914 -0.140 0.000 2.409 43 V HA 0.385 4.505 4.120 0.001 0.000 0.291 43 V C -0.793 175.282 176.094 -0.031 0.000 1.020 43 V CA -1.002 61.293 62.300 -0.009 0.000 0.848 43 V CB 1.450 33.293 31.823 0.034 0.000 0.990 43 V HN 0.541 nan 8.190 nan 0.000 0.430 44 V N 6.099 126.056 119.914 0.070 0.000 2.364 44 V HA 0.437 4.557 4.120 0.001 0.000 0.272 44 V C 0.242 176.405 176.094 0.116 0.000 1.036 44 V CA -0.357 62.005 62.300 0.103 0.000 0.880 44 V CB 1.284 33.195 31.823 0.147 0.000 0.991 44 V HN 0.713 nan 8.190 nan 0.000 0.460 45 M N 3.524 123.214 119.600 0.149 0.000 2.409 45 M HA 0.460 4.940 4.480 0.001 0.000 0.329 45 M C 0.123 176.491 176.300 0.114 0.000 1.180 45 M CA -0.828 54.559 55.300 0.145 0.000 1.053 45 M CB 1.209 33.945 32.600 0.226 0.000 1.586 45 M HN 0.473 nan 8.290 nan 0.000 0.461 46 K N 0.572 121.025 120.400 0.087 0.000 2.489 46 K HA 0.260 4.580 4.320 0.001 0.000 0.278 46 K C 0.816 177.462 176.600 0.077 0.000 1.000 46 K CA 0.967 57.295 56.287 0.069 0.000 1.012 46 K CB 0.047 32.578 32.500 0.052 0.000 0.903 46 K HN 0.983 nan 8.250 nan 0.000 0.485 47 G N 2.800 111.639 108.800 0.064 0.000 2.167 47 G HA2 -0.187 3.773 3.960 0.001 0.000 0.194 47 G HA3 -0.187 3.773 3.960 0.001 0.000 0.194 47 G C -0.420 174.532 174.900 0.086 0.000 1.027 47 G CA -0.197 44.941 45.100 0.063 0.000 0.717 47 G HN 0.840 nan 8.290 nan 0.000 0.501 48 D N -2.080 118.381 120.400 0.102 0.000 2.800 48 D HA -0.099 4.541 4.640 0.001 0.000 0.232 48 D C 0.749 177.185 176.300 0.227 0.000 1.137 48 D CA 2.323 56.432 54.000 0.182 0.000 0.718 48 D CB -1.712 39.177 40.800 0.150 0.000 1.084 48 D HN 1.725 nan 8.370 nan 0.000 0.432 49 K N 0.617 121.096 120.400 0.132 0.000 2.324 49 K HA 0.707 5.027 4.320 0.001 0.000 0.253 49 K C -0.020 176.522 176.600 -0.095 0.000 0.932 49 K CA -0.579 55.702 56.287 -0.010 0.000 0.799 49 K CB 1.900 34.419 32.500 0.031 0.000 1.154 49 K HN 0.133 nan 8.250 nan 0.000 0.425 50 E N 0.674 120.643 120.200 -0.384 0.000 2.314 50 E HA 0.716 5.066 4.350 0.001 0.000 0.272 50 E C -1.400 174.774 176.600 -0.709 0.000 0.884 50 E CA -0.838 55.349 56.400 -0.355 0.000 0.753 50 E CB 2.040 31.660 29.700 -0.133 0.000 1.213 50 E HN 0.487 nan 8.360 nan 0.000 0.432 51 F N 0.505 120.253 119.950 -0.337 0.000 2.576 51 F HA 0.444 4.971 4.527 0.000 0.000 0.313 51 F C 0.145 175.715 175.800 -0.385 0.000 1.078 51 F CA -0.893 56.967 58.000 -0.233 0.000 0.921 51 F CB 2.277 41.198 39.000 -0.132 0.000 1.232 51 F HN 0.219 nan 8.300 nan 0.000 0.459 52 S N 1.172 116.945 115.700 0.122 0.000 2.519 52 S HA 0.915 5.385 4.470 0.001 0.000 0.309 52 S C -0.550 174.154 174.600 0.174 0.000 1.100 52 S CA -0.170 58.158 58.200 0.214 0.000 1.059 52 S CB 1.121 64.575 63.200 0.423 0.000 1.008 52 S HN 1.141 nan 8.310 nan 0.000 0.478 53 G N 2.016 110.894 108.800 0.131 0.000 2.601 53 G HA2 0.516 4.476 3.960 0.001 0.000 0.291 53 G HA3 0.516 4.476 3.960 0.001 0.000 0.291 53 G C -1.686 173.257 174.900 0.071 0.000 1.456 53 G CA -0.520 44.633 45.100 0.090 0.000 0.804 53 G HN 0.800 nan 8.290 nan 0.000 0.499 54 V N 0.893 120.839 119.914 0.054 0.000 2.465 54 V HA 0.451 4.571 4.120 0.001 0.000 0.279 54 V C 0.146 176.263 176.094 0.040 0.000 1.045 54 V CA -0.608 61.720 62.300 0.046 0.000 0.938 54 V CB 1.287 33.135 31.823 0.041 0.000 0.986 54 V HN 0.699 nan 8.190 nan 0.000 0.467 55 L N 6.724 127.972 121.223 0.042 0.000 2.305 55 L HA 0.489 4.830 4.340 0.001 0.000 0.281 55 L C 1.038 177.945 176.870 0.062 0.000 1.085 55 L CA 0.498 55.367 54.840 0.048 0.000 0.813 55 L CB 0.773 42.856 42.059 0.040 0.000 1.157 55 L HN 0.521 nan 8.230 nan 0.000 0.436 56 R N 3.717 124.257 120.500 0.068 0.000 2.316 56 R HA 0.534 4.874 4.340 0.001 0.000 0.201 56 R C 0.335 176.689 176.300 0.089 0.000 0.888 56 R CA 0.411 56.550 56.100 0.065 0.000 1.041 56 R CB 0.522 30.845 30.300 0.038 0.000 1.115 56 R HN 0.758 nan 8.270 nan 0.000 0.559 57 G N 0.850 109.729 108.800 0.130 0.000 2.466 57 G HA2 0.480 4.441 3.960 0.001 0.000 0.291 57 G HA3 0.480 4.441 3.960 0.001 0.000 0.291 57 G C -1.636 173.421 174.900 0.262 0.000 1.460 57 G CA -0.793 44.398 45.100 0.151 0.000 0.791 57 G HN 0.068 nan 8.290 nan 0.000 0.505 58 F N -0.631 119.326 119.950 0.010 0.000 2.741 58 F HA 0.806 5.333 4.527 0.000 0.000 0.311 58 F C -1.255 174.561 175.800 0.026 0.000 1.149 58 F CA -1.065 56.945 58.000 0.017 0.000 0.930 58 F CB 1.534 40.543 39.000 0.014 0.000 1.312 58 F HN 0.743 nan 8.300 nan 0.000 0.450 59 D N -0.605 119.839 120.400 0.073 0.000 2.727 59 D HA 0.211 4.851 4.640 0.001 0.000 0.264 59 D C 0.572 176.935 176.300 0.104 0.000 1.101 59 D CA -0.121 53.852 54.000 -0.046 0.000 1.122 59 D CB 0.401 41.225 40.800 0.040 0.000 1.390 59 D HN 0.797 nan 8.370 nan 0.000 0.606 60 E N -0.825 119.347 120.200 -0.046 0.000 2.265 60 E HA -0.227 4.123 4.350 0.001 0.000 0.196 60 E C 0.677 177.189 176.600 -0.146 0.000 0.996 60 E CA 0.986 57.310 56.400 -0.126 0.000 0.832 60 E CB -0.558 28.953 29.700 -0.314 0.000 0.756 60 E HN 0.558 nan 8.360 nan 0.000 0.491 61 Y N 0.493 120.828 120.300 0.058 0.000 2.490 61 Y HA 0.144 4.694 4.550 0.000 0.000 0.281 61 Y C 0.913 176.851 175.900 0.063 0.000 1.174 61 Y CA 0.141 58.270 58.100 0.048 0.000 1.295 61 Y CB 0.613 39.089 38.460 0.028 0.000 1.062 61 Y HN -0.159 nan 8.280 nan 0.000 0.522 62 V N -0.439 119.608 119.914 0.221 0.000 3.774 62 V HA -0.363 3.758 4.120 0.001 0.000 0.216 62 V C -0.088 176.098 176.094 0.155 0.000 0.441 62 V CA 0.538 62.946 62.300 0.180 0.000 0.985 62 V CB -2.321 29.567 31.823 0.109 0.000 1.085 62 V HN 0.532 nan 8.190 nan 0.000 1.240 63 N N 1.302 120.107 118.700 0.175 0.000 2.454 63 N HA 0.521 5.261 4.740 0.001 0.000 0.254 63 N C -0.163 175.423 175.510 0.126 0.000 1.228 63 N CA 0.661 53.776 53.050 0.110 0.000 0.900 63 N CB 0.710 39.248 38.487 0.085 0.000 1.089 63 N HN 0.582 nan 8.380 nan 0.000 0.449 64 M N 0.760 120.401 119.600 0.068 0.000 2.501 64 M HA 0.367 4.847 4.480 0.001 0.000 0.293 64 M C -0.941 175.372 176.300 0.022 0.000 1.192 64 M CA -1.024 54.322 55.300 0.077 0.000 0.886 64 M CB 2.505 35.134 32.600 0.049 0.000 1.710 64 M HN -0.026 nan 8.290 nan 0.000 0.457 65 V N 4.004 123.941 119.914 0.039 0.000 2.347 65 V HA 0.501 4.622 4.120 0.001 0.000 0.280 65 V C -0.430 175.668 176.094 0.006 0.000 1.021 65 V CA -0.576 61.727 62.300 0.006 0.000 0.847 65 V CB 1.334 33.165 31.823 0.013 0.000 0.990 65 V HN 0.652 nan 8.190 nan 0.000 0.444 66 L N 4.124 125.332 121.223 -0.025 0.000 2.329 66 L HA 0.652 4.992 4.340 0.001 0.000 0.279 66 L C -0.599 176.268 176.870 -0.006 0.000 1.014 66 L CA -0.652 54.181 54.840 -0.012 0.000 0.814 66 L CB 1.990 44.030 42.059 -0.031 0.000 1.257 66 L HN 0.505 nan 8.230 nan 0.000 0.424 67 D N 1.199 121.606 120.400 0.012 0.000 2.326 67 D HA 0.200 4.840 4.640 0.001 0.000 0.251 67 D C -0.307 176.008 176.300 0.026 0.000 1.023 67 D CA -0.083 53.926 54.000 0.014 0.000 0.966 67 D CB 1.183 41.993 40.800 0.016 0.000 1.156 67 D HN 0.426 nan 8.370 nan 0.000 0.494 68 D N -0.082 120.332 120.400 0.023 0.000 2.760 68 D HA -0.126 4.514 4.640 0.001 0.000 0.244 68 D C -0.850 175.476 176.300 0.043 0.000 1.123 68 D CA 0.419 54.436 54.000 0.029 0.000 0.719 68 D CB -0.868 39.951 40.800 0.032 0.000 1.045 68 D HN -0.012 nan 8.370 nan 0.000 0.426 69 V N 0.824 120.764 119.914 0.043 0.000 2.532 69 V HA 0.374 4.494 4.120 0.001 0.000 0.295 69 V C 0.520 176.642 176.094 0.048 0.000 1.041 69 V CA -0.490 61.855 62.300 0.074 0.000 0.926 69 V CB 2.080 33.958 31.823 0.092 0.000 0.992 69 V HN 0.041 nan 8.190 nan 0.000 0.457 70 Q N 2.257 122.084 119.800 0.045 0.000 2.333 70 Q HA 0.442 4.782 4.340 0.001 0.000 0.268 70 Q C -0.519 175.352 176.000 -0.215 0.000 1.007 70 Q CA -0.236 55.487 55.803 -0.133 0.000 0.810 70 Q CB 2.186 30.788 28.738 -0.227 0.000 1.264 70 Q HN 0.784 nan 8.270 nan 0.000 0.452 71 E N 2.575 122.584 120.200 -0.318 0.000 2.197 71 E HA 0.292 4.642 4.350 0.001 0.000 0.281 71 E C -1.224 174.990 176.600 -0.643 0.000 0.995 71 E CA -0.515 55.566 56.400 -0.532 0.000 0.808 71 E CB 0.672 30.149 29.700 -0.372 0.000 1.093 71 E HN 0.527 nan 8.360 nan 0.000 0.394 72 Y N 1.930 121.960 120.300 -0.450 0.000 2.377 72 Y HA 0.576 5.127 4.550 0.001 0.000 0.339 72 Y C 0.778 176.424 175.900 -0.424 0.000 1.011 72 Y CA -0.448 57.438 58.100 -0.357 0.000 1.093 72 Y CB 2.292 40.582 38.460 -0.283 0.000 1.201 72 Y HN 0.646 nan 8.280 nan 0.000 0.455 73 G N 0.997 109.647 108.800 -0.250 0.000 3.209 73 G HA2 0.667 4.627 3.960 0.001 0.000 0.236 73 G HA3 0.667 4.627 3.960 0.001 0.000 0.236 73 G C -1.965 172.644 174.900 -0.485 0.000 1.329 73 G CA -0.744 44.203 45.100 -0.256 0.000 1.015 73 G HN 0.333 nan 8.290 nan 0.000 0.571 74 F N 0.354 120.311 119.950 0.011 0.000 2.716 74 F HA 0.638 5.166 4.527 0.001 0.000 0.354 74 F C 0.566 176.372 175.800 0.009 0.000 1.168 74 F CA -0.621 57.388 58.000 0.015 0.000 1.045 74 F CB 1.595 40.602 39.000 0.012 0.000 1.311 74 F HN 0.660 nan 8.300 nan 0.000 0.477 75 K N 1.082 121.556 120.400 0.123 0.000 2.238 75 K HA 0.993 5.313 4.320 0.001 0.000 0.239 75 K C -0.674 175.973 176.600 0.079 0.000 0.987 75 K CA -0.325 56.011 56.287 0.082 0.000 0.857 75 K CB 1.452 33.973 32.500 0.036 0.000 1.154 75 K HN 0.708 nan 8.250 nan 0.000 0.439 90 R N 1.014 121.531 120.500 0.028 0.000 2.399 90 R HA 0.571 4.912 4.340 0.001 0.000 0.324 90 R C 0.044 176.257 176.300 -0.145 0.000 1.030 90 R CA 0.458 56.355 56.100 -0.339 0.000 0.984 90 R CB -0.739 29.415 30.300 -0.243 0.000 0.961 90 R HN 1.014 nan 8.270 nan 0.000 0.433 91 V N 4.212 124.027 119.914 -0.165 0.000 2.604 91 V HA 0.435 4.556 4.120 0.001 0.000 0.305 91 V C 0.499 176.579 176.094 -0.023 0.000 1.043 91 V CA -0.930 61.343 62.300 -0.045 0.000 0.888 91 V CB 1.962 33.752 31.823 -0.056 0.000 0.995 91 V HN 0.988 nan 8.190 nan 0.000 0.429 92 M N 4.195 123.780 119.600 -0.024 0.000 2.238 92 M HA 0.169 4.649 4.480 0.001 0.000 0.350 92 M C 0.660 176.833 176.300 -0.211 0.000 1.321 92 M CA 0.187 55.316 55.300 -0.285 0.000 1.097 92 M CB 0.997 33.389 32.600 -0.345 0.000 1.713 92 M HN 0.737 nan 8.290 nan 0.000 0.455 93 V N 1.203 120.970 119.914 -0.246 0.000 3.604 93 V HA 0.514 4.634 4.120 0.001 0.000 0.277 93 V C -0.122 175.892 176.094 -0.133 0.000 1.399 93 V CA 0.018 62.225 62.300 -0.154 0.000 1.034 93 V CB 0.172 31.919 31.823 -0.127 0.000 0.824 93 V HN 0.882 nan 8.190 nan 0.000 0.439 94 N N 0.266 118.862 118.700 -0.173 0.000 2.815 94 N HA 0.694 5.435 4.740 0.001 0.000 0.253 94 N C -0.771 174.666 175.510 -0.121 0.000 1.202 94 N CA 0.305 53.288 53.050 -0.111 0.000 0.925 94 N CB 2.194 40.650 38.487 -0.052 0.000 1.622 94 N HN 0.582 nan 8.380 nan 0.000 0.497 95 R N 0.676 121.132 120.500 -0.072 0.000 2.664 95 R HA 0.927 5.268 4.340 0.001 0.000 0.286 95 R C -1.032 175.261 176.300 -0.012 0.000 0.967 95 R CA -0.273 55.799 56.100 -0.047 0.000 0.933 95 R CB 0.344 30.617 30.300 -0.044 0.000 1.146 95 R HN 0.477 nan 8.270 nan 0.000 0.468 96 L N -0.380 120.846 121.223 0.006 0.000 2.465 96 L HA 0.694 5.034 4.340 0.001 0.000 0.257 96 L C 1.586 178.461 176.870 0.009 0.000 0.988 96 L CA -0.275 54.572 54.840 0.012 0.000 0.827 96 L CB 1.796 43.870 42.059 0.025 0.000 1.397 96 L HN 0.863 nan 8.230 nan 0.000 0.410 97 E N -0.091 120.111 120.200 0.003 0.000 2.028 97 E HA 0.164 4.514 4.350 0.001 0.000 0.190 97 E C 0.405 177.006 176.600 0.001 0.000 0.984 97 E CA 1.814 58.216 56.400 0.003 0.000 0.800 97 E CB -0.157 29.543 29.700 0.000 0.000 0.758 97 E HN 0.670 nan 8.360 nan 0.000 0.448 98 T N -0.244 114.306 114.554 -0.007 0.000 3.105 98 T HA 0.554 4.905 4.350 0.001 0.000 0.321 98 T C -0.501 174.179 174.700 -0.035 0.000 1.135 98 T CA 0.011 62.101 62.100 -0.016 0.000 1.053 98 T CB 1.054 69.914 68.868 -0.013 0.000 1.133 98 T HN 0.647 nan 8.240 nan 0.000 0.463 99 I N 0.316 120.849 120.570 -0.060 0.000 3.042 99 I HA 0.820 4.991 4.170 0.001 0.000 0.310 99 I C -1.611 174.442 176.117 -0.107 0.000 1.117 99 I CA -1.534 59.705 61.300 -0.102 0.000 1.003 99 I CB 2.294 40.184 38.000 -0.184 0.000 1.228 99 I HN 0.603 nan 8.210 nan 0.000 0.443 100 L N 4.157 125.312 121.223 -0.114 0.000 2.322 100 L HA 0.626 4.966 4.340 0.001 0.000 0.281 100 L C -1.383 175.394 176.870 -0.154 0.000 1.014 100 L CA -0.649 54.130 54.840 -0.102 0.000 0.815 100 L CB 1.591 43.611 42.059 -0.064 0.000 1.247 100 L HN 0.607 nan 8.230 nan 0.000 0.421 101 L N 3.983 125.113 121.223 -0.155 0.000 2.309 101 L HA 0.429 4.769 4.340 0.001 0.000 0.282 101 L C 0.250 177.075 176.870 -0.075 0.000 1.036 101 L CA -0.363 54.375 54.840 -0.170 0.000 0.806 101 L CB 1.768 43.697 42.059 -0.218 0.000 1.220 101 L HN 0.600 nan 8.230 nan 0.000 0.429 102 S N 1.321 116.986 115.700 -0.057 0.000 2.523 102 S HA 0.272 4.743 4.470 0.001 0.000 0.275 102 S C 1.187 175.790 174.600 0.006 0.000 1.281 102 S CA -0.185 58.001 58.200 -0.025 0.000 1.050 102 S CB 1.396 64.580 63.200 -0.027 0.000 0.937 102 S HN 0.795 nan 8.310 nan 0.000 0.492 103 G N 3.879 112.701 108.800 0.036 0.000 2.534 103 G HA2 -0.160 3.801 3.960 0.001 0.000 0.217 103 G HA3 -0.160 3.801 3.960 0.001 0.000 0.217 103 G C 1.239 176.176 174.900 0.062 0.000 1.128 103 G CA 0.348 45.489 45.100 0.068 0.000 0.784 103 G HN 0.731 nan 8.290 nan 0.000 0.542 104 N N 0.484 119.209 118.700 0.042 0.000 2.512 104 N HA -0.052 4.688 4.740 0.001 0.000 0.183 104 N C 1.560 177.089 175.510 0.032 0.000 1.073 104 N CA 0.794 53.865 53.050 0.036 0.000 0.911 104 N CB -0.113 38.382 38.487 0.013 0.000 0.964 104 N HN 0.283 nan 8.380 nan 0.000 0.447 105 N N -1.027 117.691 118.700 0.031 0.000 2.171 105 N HA 0.123 4.864 4.740 0.001 0.000 0.212 105 N C -1.183 174.357 175.510 0.049 0.000 1.184 105 N CA -0.117 52.956 53.050 0.037 0.000 0.888 105 N CB 0.623 39.130 38.487 0.033 0.000 1.038 105 N HN -0.158 nan 8.380 nan 0.000 0.517 106 V N 1.274 121.216 119.914 0.047 0.000 2.555 106 V HA 0.366 4.486 4.120 0.001 0.000 0.286 106 V C 1.179 177.304 176.094 0.053 0.000 1.044 106 V CA 0.184 62.515 62.300 0.052 0.000 1.026 106 V CB 1.050 32.900 31.823 0.045 0.000 0.981 106 V HN 0.291 nan 8.190 nan 0.000 0.480 107 A N 5.024 127.881 122.820 0.061 0.000 1.942 107 A HA 0.479 4.799 4.320 0.001 0.000 0.209 107 A C 0.667 178.282 177.584 0.052 0.000 1.214 107 A CA 0.613 52.682 52.037 0.054 0.000 0.686 107 A CB 0.235 19.271 19.000 0.060 0.000 0.871 107 A HN 0.750 nan 8.150 nan 0.000 0.460 108 M N -0.827 118.810 119.600 0.062 0.000 2.414 108 M HA 0.602 5.083 4.480 0.001 0.000 0.287 108 M C -2.537 173.805 176.300 0.070 0.000 1.181 108 M CA -0.538 54.798 55.300 0.061 0.000 0.933 108 M CB 1.768 34.411 32.600 0.071 0.000 1.732 108 M HN 0.225 nan 8.290 nan 0.000 0.486 109 L N 4.395 125.650 121.223 0.055 0.000 2.362 109 L HA 0.856 5.196 4.340 0.001 0.000 0.271 109 L C -1.659 175.250 176.870 0.065 0.000 1.002 109 L CA -0.735 54.139 54.840 0.058 0.000 0.818 109 L CB 2.224 44.291 42.059 0.015 0.000 1.298 109 L HN 0.622 nan 8.230 nan 0.000 0.420 110 V N 4.559 124.534 119.914 0.102 0.000 2.305 110 V HA 0.365 4.485 4.120 0.001 0.000 0.275 110 V C -2.265 173.871 176.094 0.070 0.000 1.020 110 V CA -1.632 60.718 62.300 0.084 0.000 0.811 110 V CB 0.999 32.887 31.823 0.107 0.000 1.031 110 V HN 0.661 nan 8.190 nan 0.000 0.439 111 P HA 0.260 nan 4.420 nan 0.000 0.265 111 P C 1.156 178.470 177.300 0.023 0.000 1.193 111 P CA 1.464 64.576 63.100 0.019 0.000 0.765 111 P CB 0.847 32.545 31.700 -0.004 0.000 0.823 112 G N 2.426 111.243 108.800 0.028 0.000 2.268 112 G HA2 -0.124 3.836 3.960 0.001 0.000 0.240 112 G HA3 -0.124 3.836 3.960 0.001 0.000 0.240 112 G C 0.727 175.644 174.900 0.029 0.000 1.010 112 G CA 0.273 45.386 45.100 0.022 0.000 0.618 112 G HN 1.125 nan 8.290 nan 0.000 0.516 113 G N -1.335 107.495 108.800 0.050 0.000 2.207 113 G HA2 0.515 4.475 3.960 0.001 0.000 0.216 113 G HA3 0.515 4.475 3.960 0.001 0.000 0.216 113 G C 0.380 175.266 174.900 -0.024 0.000 1.053 113 G CA 1.065 46.224 45.100 0.098 0.000 0.764 113 G HN 2.764 nan 8.290 nan 0.000 0.495 114 D N 0.000 120.315 120.400 -0.142 0.000 6.856 114 D HA 0.000 4.640 4.640 0.001 0.000 0.175 114 D CA 0.000 53.785 54.000 -0.359 0.000 0.868 114 D CB 0.000 40.633 40.800 -0.279 0.000 0.688 114 D HN 0.000 nan 8.370 nan 0.000 0.683