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 2zkq_1_h DATA FIRST_RESID 4 DATA SEQUENCE MNVLADALKS INNAEKRGKR QVLIRPCSKV IVRFLTVMMK HGYIGEFEII DATA SEQUENCE DDHRAGKIVV NLTGRLNKCG VISPRFDVQL KDLEKWQNNL LPSRQFGFIV DATA SEQUENCE LTTSAGIMDH EEARRKHTGG KILGFFF 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.272 176.300 -0.047 0.000 1.140 4 M CA 0.000 55.277 55.300 -0.039 0.000 0.988 4 M CB 0.000 32.575 32.600 -0.042 0.000 1.302 5 N N 1.277 119.943 118.700 -0.055 0.000 2.416 5 N HA 0.048 4.788 4.740 -0.000 0.000 0.246 5 N C 0.802 176.265 175.510 -0.078 0.000 1.260 5 N CA 0.293 53.304 53.050 -0.064 0.000 0.897 5 N CB 0.661 39.105 38.487 -0.072 0.000 1.110 5 N HN 0.680 nan 8.380 nan 0.000 0.439 6 V N 1.623 121.490 119.914 -0.079 0.000 2.287 6 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 6 V C 2.190 178.209 176.094 -0.124 0.000 1.053 6 V CA 1.674 63.922 62.300 -0.086 0.000 1.027 6 V CB -0.706 31.072 31.823 -0.075 0.000 0.646 6 V HN 0.654 nan 8.190 nan 0.000 0.447 7 L N 0.878 122.002 121.223 -0.164 0.000 2.056 7 L HA 0.052 4.392 4.340 -0.000 0.000 0.207 7 L C 2.511 179.223 176.870 -0.263 0.000 1.078 7 L CA 2.603 57.282 54.840 -0.268 0.000 0.749 7 L CB -1.164 40.691 42.059 -0.340 0.000 0.901 7 L HN 0.340 nan 8.230 nan 0.000 0.433 8 A N -0.846 121.860 122.820 -0.190 0.000 1.902 8 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 8 A C 2.126 179.629 177.584 -0.134 0.000 1.181 8 A CA 1.770 53.710 52.037 -0.161 0.000 0.623 8 A CB -0.948 17.987 19.000 -0.108 0.000 0.818 8 A HN 0.578 nan 8.150 nan 0.000 0.443 9 D N 0.161 120.496 120.400 -0.109 0.000 2.097 9 D HA -0.081 4.559 4.640 -0.000 0.000 0.195 9 D C 2.069 178.320 176.300 -0.083 0.000 0.989 9 D CA 1.722 55.673 54.000 -0.081 0.000 0.827 9 D CB -0.308 40.453 40.800 -0.066 0.000 0.966 9 D HN 0.315 nan 8.370 nan 0.000 0.456 10 A N 0.449 123.208 122.820 -0.102 0.000 1.902 10 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 10 A C 2.634 180.176 177.584 -0.070 0.000 1.181 10 A CA 1.183 53.171 52.037 -0.083 0.000 0.623 10 A CB -0.816 18.122 19.000 -0.104 0.000 0.818 10 A HN 0.373 nan 8.150 nan 0.000 0.443 11 L N -0.887 120.266 121.223 -0.116 0.000 2.093 11 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 11 L C 2.559 179.361 176.870 -0.113 0.000 1.085 11 L CA 1.585 56.360 54.840 -0.109 0.000 0.755 11 L CB -0.448 41.467 42.059 -0.241 0.000 0.904 11 L HN 0.372 nan 8.230 nan 0.000 0.435 12 K N -0.557 119.780 120.400 -0.105 0.000 2.057 12 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 12 K C 2.428 178.998 176.600 -0.050 0.000 1.050 12 K CA 1.550 57.790 56.287 -0.079 0.000 0.935 12 K CB -0.236 32.227 32.500 -0.062 0.000 0.715 12 K HN 0.094 nan 8.250 nan 0.000 0.439 13 S N 1.123 116.800 115.700 -0.038 0.000 2.356 13 S HA -0.111 4.359 4.470 -0.000 0.000 0.223 13 S C 1.960 176.557 174.600 -0.005 0.000 1.032 13 S CA 1.013 59.202 58.200 -0.018 0.000 1.005 13 S CB -0.231 62.961 63.200 -0.014 0.000 0.867 13 S HN 0.193 nan 8.310 nan 0.000 0.449 14 I N 1.954 122.526 120.570 0.003 0.000 2.226 14 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 14 I C 2.639 178.768 176.117 0.020 0.000 1.100 14 I CA 1.232 62.551 61.300 0.032 0.000 1.374 14 I CB -0.590 37.455 38.000 0.074 0.000 1.057 14 I HN 0.364 nan 8.210 nan 0.000 0.413 15 N N 1.551 120.241 118.700 -0.017 0.000 2.043 15 N HA -0.199 4.541 4.740 -0.000 0.000 0.193 15 N C 1.552 177.052 175.510 -0.017 0.000 1.037 15 N CA 1.770 54.795 53.050 -0.041 0.000 0.851 15 N CB -0.323 38.109 38.487 -0.091 0.000 1.027 15 N HN 0.281 nan 8.380 nan 0.000 0.422 16 N N 0.713 119.405 118.700 -0.014 0.000 2.106 16 N HA -0.051 4.689 4.740 -0.000 0.000 0.188 16 N C 1.624 177.138 175.510 0.007 0.000 1.029 16 N CA 1.355 54.402 53.050 -0.004 0.000 0.848 16 N CB -0.747 37.737 38.487 -0.006 0.000 1.007 16 N HN 0.342 nan 8.380 nan 0.000 0.423 17 A N 0.869 123.696 122.820 0.012 0.000 1.972 17 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 17 A C 2.208 179.808 177.584 0.027 0.000 1.169 17 A CA 1.638 53.687 52.037 0.020 0.000 0.635 17 A CB -0.485 18.529 19.000 0.025 0.000 0.810 17 A HN 0.309 nan 8.150 nan 0.000 0.446 18 E N 0.139 120.358 120.200 0.032 0.000 2.072 18 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 18 E C 2.008 178.628 176.600 0.034 0.000 0.985 18 E CA 1.706 58.131 56.400 0.042 0.000 0.801 18 E CB -0.172 29.558 29.700 0.050 0.000 0.750 18 E HN 0.618 nan 8.360 nan 0.000 0.452 19 K N 0.238 120.651 120.400 0.022 0.000 2.026 19 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 19 K C 2.380 178.992 176.600 0.020 0.000 1.048 19 K CA 1.477 57.776 56.287 0.019 0.000 0.929 19 K CB -0.169 32.338 32.500 0.011 0.000 0.713 19 K HN -0.004 nan 8.250 nan 0.000 0.439 20 R N -0.677 119.834 120.500 0.018 0.000 2.120 20 R HA -0.112 4.228 4.340 -0.000 0.000 0.234 20 R C 0.845 177.157 176.300 0.020 0.000 1.123 20 R CA 1.638 57.748 56.100 0.017 0.000 0.975 20 R CB -0.077 30.232 30.300 0.015 0.000 0.866 20 R HN 0.541 nan 8.270 nan 0.000 0.446 21 G N 0.459 109.275 108.800 0.025 0.000 2.148 21 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.203 21 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.203 21 G C -0.496 174.421 174.900 0.028 0.000 0.993 21 G CA -0.012 45.105 45.100 0.028 0.000 0.661 21 G HN 0.313 nan 8.290 nan 0.000 0.518 22 K N 0.112 120.528 120.400 0.028 0.000 2.355 22 K HA 0.344 4.664 4.320 -0.000 0.000 0.270 22 K C 1.412 178.032 176.600 0.034 0.000 1.003 22 K CA -0.551 55.753 56.287 0.028 0.000 0.957 22 K CB 0.532 33.048 32.500 0.026 0.000 0.939 22 K HN -0.007 nan 8.250 nan 0.000 0.482 23 R N 1.668 122.187 120.500 0.032 0.000 2.148 23 R HA -0.021 4.319 4.340 -0.000 0.000 0.223 23 R C 0.390 176.714 176.300 0.041 0.000 1.088 23 R CA 1.274 57.395 56.100 0.035 0.000 0.985 23 R CB -0.008 30.310 30.300 0.029 0.000 0.880 23 R HN 0.675 nan 8.270 nan 0.000 0.451 24 Q N -1.180 118.643 119.800 0.039 0.000 2.511 24 Q HA 0.553 4.893 4.340 -0.000 0.000 0.289 24 Q C -1.661 174.363 176.000 0.041 0.000 1.021 24 Q CA -0.695 55.135 55.803 0.044 0.000 0.785 24 Q CB 3.283 32.045 28.738 0.041 0.000 1.472 24 Q HN -0.101 nan 8.270 nan 0.000 0.411 25 V N 1.236 121.177 119.914 0.045 0.000 3.012 25 V HA 0.567 4.687 4.120 -0.000 0.000 0.307 25 V C -2.023 174.094 176.094 0.038 0.000 1.166 25 V CA -0.600 61.722 62.300 0.037 0.000 0.974 25 V CB 2.156 33.999 31.823 0.034 0.000 1.040 25 V HN 0.629 nan 8.190 nan 0.000 0.428 26 L N 6.138 127.378 121.223 0.028 0.000 2.325 26 L HA 0.598 4.938 4.340 -0.000 0.000 0.281 26 L C -0.892 175.988 176.870 0.017 0.000 1.004 26 L CA -0.713 54.144 54.840 0.028 0.000 0.823 26 L CB 1.804 43.878 42.059 0.025 0.000 1.236 26 L HN 0.428 nan 8.230 nan 0.000 0.415 27 I N 3.674 124.253 120.570 0.014 0.000 2.321 27 I HA 0.259 4.429 4.170 -0.000 0.000 0.291 27 I C 1.048 177.163 176.117 -0.003 0.000 0.998 27 I CA -0.072 61.227 61.300 -0.002 0.000 1.227 27 I CB 1.442 39.433 38.000 -0.015 0.000 1.368 27 I HN 0.749 nan 8.210 nan 0.000 0.466 28 R N 6.597 127.092 120.500 -0.009 0.000 2.064 28 R HA 0.031 4.371 4.340 -0.000 0.000 0.228 28 R C -1.400 174.892 176.300 -0.013 0.000 1.144 28 R CA 0.785 56.880 56.100 -0.008 0.000 0.932 28 R CB -0.709 29.586 30.300 -0.009 0.000 0.833 28 R HN 0.355 nan 8.270 nan 0.000 0.429 29 P HA 0.051 nan 4.420 nan 0.000 0.276 29 P C -1.273 176.011 177.300 -0.027 0.000 1.243 29 P CA 0.086 63.170 63.100 -0.027 0.000 0.768 29 P CB 1.077 32.755 31.700 -0.037 0.000 0.856 30 C N 4.437 123.727 119.300 -0.017 0.000 2.787 30 C HA 0.435 4.895 4.460 -0.000 0.000 0.265 30 C C 0.731 175.715 174.990 -0.010 0.000 1.190 30 C CA -0.197 58.815 59.018 -0.011 0.000 1.616 30 C CB -1.682 26.064 27.740 0.009 0.000 1.732 30 C HN 0.560 nan 8.230 nan 0.000 0.433 31 S N 2.305 117.992 115.700 -0.022 0.000 2.614 31 S HA 0.230 4.700 4.470 -0.000 0.000 0.265 31 S C 1.489 176.087 174.600 -0.003 0.000 1.303 31 S CA -0.147 58.043 58.200 -0.016 0.000 1.000 31 S CB 0.748 63.931 63.200 -0.028 0.000 0.935 31 S HN 0.873 nan 8.310 nan 0.000 0.551 32 K N 1.866 122.271 120.400 0.008 0.000 2.097 32 K HA -0.044 4.276 4.320 -0.000 0.000 0.206 32 K C 1.819 178.436 176.600 0.028 0.000 1.049 32 K CA 1.477 57.778 56.287 0.022 0.000 0.933 32 K CB -0.693 31.822 32.500 0.024 0.000 0.717 32 K HN 0.332 nan 8.250 nan 0.000 0.442 33 V N 1.732 121.659 119.914 0.021 0.000 2.343 33 V HA -0.203 3.917 4.120 -0.000 0.000 0.247 33 V C 2.119 178.245 176.094 0.054 0.000 1.051 33 V CA 1.376 63.701 62.300 0.041 0.000 1.036 33 V CB -0.291 31.544 31.823 0.020 0.000 0.654 33 V HN 0.354 nan 8.190 nan 0.000 0.451 34 I N -0.312 120.254 120.570 -0.005 0.000 2.226 34 I HA -0.157 4.013 4.170 -0.000 0.000 0.245 34 I C 2.680 178.791 176.117 -0.009 0.000 1.100 34 I CA 1.947 63.228 61.300 -0.031 0.000 1.374 34 I CB -1.451 36.506 38.000 -0.072 0.000 1.057 34 I HN 0.306 nan 8.210 nan 0.000 0.413 35 V N 1.516 121.414 119.914 -0.026 0.000 2.407 35 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 35 V C 2.769 178.839 176.094 -0.039 0.000 1.055 35 V CA 1.727 63.984 62.300 -0.072 0.000 1.049 35 V CB -0.358 31.484 31.823 0.032 0.000 0.662 35 V HN 0.369 nan 8.190 nan 0.000 0.455 36 R N -1.299 119.228 120.500 0.044 0.000 2.096 36 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 36 R C 2.158 178.494 176.300 0.060 0.000 1.127 36 R CA 1.940 58.076 56.100 0.060 0.000 0.968 36 R CB -0.523 29.824 30.300 0.078 0.000 0.861 36 R HN 0.566 nan 8.270 nan 0.000 0.440 37 F N 1.417 121.328 119.950 -0.064 0.000 2.134 37 F HA -0.129 4.398 4.527 -0.000 0.000 0.299 37 F C 1.965 177.678 175.800 -0.146 0.000 1.097 37 F CA 1.379 59.348 58.000 -0.052 0.000 1.264 37 F CB -0.073 38.910 39.000 -0.028 0.000 1.001 37 F HN -0.102 nan 8.300 nan 0.000 0.479 38 L N -1.156 120.030 121.223 -0.063 0.000 2.083 38 L HA -0.231 4.109 4.340 -0.000 0.000 0.209 38 L C 2.517 179.231 176.870 -0.260 0.000 1.083 38 L CA 1.787 56.428 54.840 -0.331 0.000 0.752 38 L CB -1.193 40.316 42.059 -0.917 0.000 0.899 38 L HN 0.168 nan 8.230 nan 0.000 0.433 39 T N -0.590 113.892 114.554 -0.120 0.000 2.788 39 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 39 T C 1.860 176.544 174.700 -0.027 0.000 1.044 39 T CA 1.229 63.381 62.100 0.085 0.000 1.139 39 T CB -0.003 68.936 68.868 0.118 0.000 0.867 39 T HN 0.084 nan 8.240 nan 0.000 0.454 40 V N 1.401 121.227 119.914 -0.147 0.000 2.343 40 V HA -0.159 3.961 4.120 -0.000 0.000 0.247 40 V C 2.589 178.491 176.094 -0.320 0.000 1.051 40 V CA 2.040 64.187 62.300 -0.255 0.000 1.036 40 V CB -0.600 31.019 31.823 -0.340 0.000 0.654 40 V HN 0.522 nan 8.190 nan 0.000 0.451 41 M N -0.933 118.478 119.600 -0.315 0.000 2.159 41 M HA -0.234 4.246 4.480 -0.000 0.000 0.263 41 M C 2.281 178.571 176.300 -0.016 0.000 1.063 41 M CA 2.179 57.337 55.300 -0.237 0.000 1.110 41 M CB -0.457 31.931 32.600 -0.354 0.000 1.374 41 M HN 0.369 nan 8.290 nan 0.000 0.411 42 M N 0.658 120.265 119.600 0.012 0.000 2.086 42 M HA -0.232 4.248 4.480 -0.000 0.000 0.261 42 M C 1.848 178.165 176.300 0.027 0.000 1.067 42 M CA 1.885 57.239 55.300 0.090 0.000 1.116 42 M CB -0.093 32.635 32.600 0.214 0.000 1.348 42 M HN 0.051 nan 8.290 nan 0.000 0.407 43 K N -0.988 119.399 120.400 -0.022 0.000 2.147 43 K HA -0.208 4.112 4.320 -0.000 0.000 0.205 43 K C 2.099 178.640 176.600 -0.099 0.000 1.049 43 K CA 1.194 57.441 56.287 -0.066 0.000 0.936 43 K CB -0.455 31.984 32.500 -0.102 0.000 0.722 43 K HN 0.498 nan 8.250 nan 0.000 0.446 44 H N -0.381 118.594 119.070 -0.157 0.000 2.529 44 H HA -0.027 4.529 4.556 -0.000 0.000 0.277 44 H C 1.159 176.395 175.328 -0.153 0.000 0.999 44 H CA 1.454 57.420 56.048 -0.136 0.000 1.256 44 H CB 0.438 30.137 29.762 -0.105 0.000 1.402 44 H HN 0.441 nan 8.280 nan 0.000 0.566 45 G N -0.191 108.607 108.800 -0.004 0.000 2.157 45 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.239 45 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.239 45 G C 0.540 175.356 174.900 -0.140 0.000 0.982 45 G CA 0.378 45.428 45.100 -0.084 0.000 0.650 45 G HN 0.446 nan 8.290 nan 0.000 0.527 46 Y N 0.414 120.799 120.300 0.142 0.000 2.314 46 Y HA 0.341 4.891 4.550 -0.000 0.000 0.293 46 Y C 1.928 177.881 175.900 0.088 0.000 1.129 46 Y CA 1.501 59.678 58.100 0.128 0.000 1.201 46 Y CB 0.142 38.675 38.460 0.122 0.000 0.999 46 Y HN 0.668 nan 8.280 nan 0.000 0.541 47 I N -3.961 116.716 120.570 0.179 0.000 3.074 47 I HA 0.793 4.963 4.170 -0.000 0.000 0.310 47 I C 0.516 176.707 176.117 0.123 0.000 1.153 47 I CA -1.198 60.190 61.300 0.147 0.000 0.993 47 I CB 1.560 39.647 38.000 0.145 0.000 1.237 47 I HN -0.106 nan 8.210 nan 0.000 0.443 48 G N 1.434 110.303 108.800 0.116 0.000 2.783 48 G HA2 0.314 4.274 3.960 -0.000 0.000 0.182 48 G HA3 0.314 4.274 3.960 -0.000 0.000 0.182 48 G C -0.278 174.687 174.900 0.108 0.000 1.516 48 G CA -0.389 44.761 45.100 0.084 0.000 1.079 48 G HN 0.688 nan 8.290 nan 0.000 0.573 49 E N -0.173 120.053 120.200 0.043 0.000 2.373 49 E HA 0.416 4.766 4.350 -0.000 0.000 0.263 49 E C -0.898 175.737 176.600 0.058 0.000 1.073 49 E CA 0.069 56.444 56.400 -0.042 0.000 0.894 49 E CB 1.290 30.934 29.700 -0.094 0.000 1.008 49 E HN 0.322 nan 8.360 nan 0.000 0.420 50 F N -1.373 118.585 119.950 0.013 0.000 2.631 50 F HA 0.575 5.102 4.527 -0.000 0.000 0.308 50 F C -0.645 175.164 175.800 0.015 0.000 1.097 50 F CA -1.101 56.909 58.000 0.017 0.000 0.952 50 F CB 1.275 40.289 39.000 0.024 0.000 1.307 50 F HN 0.356 nan 8.300 nan 0.000 0.450 51 E N 2.509 122.838 120.200 0.215 0.000 2.408 51 E HA 0.651 5.001 4.350 -0.000 0.000 0.275 51 E C -1.432 175.272 176.600 0.173 0.000 0.935 51 E CA -1.249 55.215 56.400 0.108 0.000 0.775 51 E CB 3.105 32.818 29.700 0.021 0.000 1.277 51 E HN 0.894 nan 8.360 nan 0.000 0.455 52 I N -0.450 120.197 120.570 0.130 0.000 2.353 52 I HA 0.506 4.676 4.170 -0.000 0.000 0.293 52 I C -1.068 175.090 176.117 0.069 0.000 0.992 52 I CA -1.147 60.218 61.300 0.108 0.000 1.268 52 I CB 0.583 38.642 38.000 0.098 0.000 1.387 52 I HN 0.374 nan 8.210 nan 0.000 0.478 53 I N 5.180 125.786 120.570 0.060 0.000 2.377 53 I HA 0.283 4.453 4.170 -0.000 0.000 0.293 53 I C -0.254 175.890 176.117 0.045 0.000 0.987 53 I CA -0.066 61.262 61.300 0.046 0.000 1.185 53 I CB 1.296 39.321 38.000 0.042 0.000 1.341 53 I HN 0.533 nan 8.210 nan 0.000 0.455 54 D N 4.601 125.028 120.400 0.045 0.000 2.411 54 D HA 0.125 4.765 4.640 -0.000 0.000 0.225 54 D C 0.643 176.981 176.300 0.063 0.000 1.156 54 D CA -0.235 53.797 54.000 0.054 0.000 0.874 54 D CB 0.692 41.526 40.800 0.056 0.000 1.034 54 D HN 0.522 nan 8.370 nan 0.000 0.502 55 D N 2.261 122.700 120.400 0.065 0.000 2.347 55 D HA -0.098 4.542 4.640 -0.000 0.000 0.213 55 D C 0.693 177.076 176.300 0.139 0.000 0.985 55 D CA 0.214 54.258 54.000 0.074 0.000 0.879 55 D CB -0.407 40.420 40.800 0.045 0.000 0.919 55 D HN 0.626 nan 8.370 nan 0.000 0.526 56 H N -1.230 117.845 119.070 0.008 0.000 2.903 56 H HA -0.194 4.362 4.556 -0.000 0.000 0.285 56 H C -0.173 175.158 175.328 0.005 0.000 1.231 56 H CA 1.104 57.156 56.048 0.006 0.000 1.135 56 H CB -1.533 28.232 29.762 0.005 0.000 1.328 56 H HN 0.210 nan 8.280 nan 0.000 0.388 57 R N -1.366 119.089 120.500 -0.076 0.000 2.994 57 R HA 0.799 5.139 4.340 -0.000 0.000 0.106 57 R C 1.772 178.033 176.300 -0.065 0.000 0.654 57 R CA 0.290 56.328 56.100 -0.104 0.000 0.423 57 R CB -0.659 29.611 30.300 -0.049 0.000 0.572 57 R HN 0.045 nan 8.270 nan 0.000 0.333 58 A N 0.345 123.141 122.820 -0.040 0.000 1.972 58 A HA 0.349 4.669 4.320 -0.000 0.000 0.219 58 A C 0.817 178.396 177.584 -0.010 0.000 1.169 58 A CA 1.767 53.788 52.037 -0.026 0.000 0.635 58 A CB -0.952 18.034 19.000 -0.023 0.000 0.810 58 A HN 0.854 nan 8.150 nan 0.000 0.446 59 G N -1.865 106.936 108.800 0.001 0.000 2.612 59 G HA2 0.114 4.074 3.960 -0.000 0.000 0.686 59 G HA3 0.114 4.074 3.960 -0.000 0.000 0.686 59 G C -0.621 174.290 174.900 0.018 0.000 1.274 59 G CA -0.096 45.015 45.100 0.018 0.000 0.849 59 G HN 0.722 nan 8.290 nan 0.000 0.595 60 K N -0.664 119.755 120.400 0.030 0.000 2.469 60 K HA 0.713 5.033 4.320 -0.000 0.000 0.254 60 K C -1.110 175.518 176.600 0.047 0.000 0.939 60 K CA -1.126 55.179 56.287 0.030 0.000 0.812 60 K CB 1.810 34.328 32.500 0.030 0.000 1.301 60 K HN 0.630 nan 8.250 nan 0.000 0.433 61 I N 4.671 125.268 120.570 0.044 0.000 2.406 61 I HA 0.303 4.473 4.170 -0.000 0.000 0.290 61 I C -1.199 174.966 176.117 0.080 0.000 0.999 61 I CA -0.795 60.549 61.300 0.074 0.000 1.124 61 I CB 1.682 39.708 38.000 0.042 0.000 1.289 61 I HN 0.371 nan 8.210 nan 0.000 0.441 62 V N 8.282 128.263 119.914 0.113 0.000 2.364 62 V HA 0.371 4.491 4.120 -0.000 0.000 0.272 62 V C 0.028 176.211 176.094 0.149 0.000 1.036 62 V CA -0.497 61.863 62.300 0.100 0.000 0.880 62 V CB 1.554 33.424 31.823 0.080 0.000 0.991 62 V HN 0.466 nan 8.190 nan 0.000 0.460 63 V N 4.471 124.458 119.914 0.123 0.000 2.495 63 V HA 0.386 4.506 4.120 -0.000 0.000 0.298 63 V C -0.052 176.113 176.094 0.118 0.000 1.031 63 V CA -0.881 61.513 62.300 0.156 0.000 0.871 63 V CB 1.943 33.834 31.823 0.113 0.000 0.988 63 V HN 0.910 nan 8.190 nan 0.000 0.432 64 N N 4.000 122.776 118.700 0.126 0.000 2.414 64 N HA 0.451 5.191 4.740 -0.000 0.000 0.256 64 N C -0.791 174.773 175.510 0.091 0.000 1.029 64 N CA -0.394 52.709 53.050 0.088 0.000 0.948 64 N CB 0.620 39.148 38.487 0.068 0.000 1.102 64 N HN 0.649 nan 8.380 nan 0.000 0.496 65 L N 2.756 124.025 121.223 0.077 0.000 2.305 65 L HA 0.252 4.592 4.340 -0.000 0.000 0.281 65 L C 1.639 178.552 176.870 0.071 0.000 1.085 65 L CA -0.404 54.484 54.840 0.080 0.000 0.813 65 L CB 1.251 43.352 42.059 0.069 0.000 1.157 65 L HN 0.740 nan 8.230 nan 0.000 0.436 66 T N -2.388 112.214 114.554 0.081 0.000 3.051 66 T HA 0.124 4.474 4.350 -0.000 0.000 0.255 66 T C 1.299 176.041 174.700 0.070 0.000 1.085 66 T CA 0.464 62.606 62.100 0.070 0.000 1.109 66 T CB 0.351 69.260 68.868 0.070 0.000 0.921 66 T HN 0.927 nan 8.240 nan 0.000 0.488 67 G N 1.493 110.344 108.800 0.084 0.000 2.143 67 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.249 67 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.249 67 G C 0.839 175.800 174.900 0.102 0.000 0.981 67 G CA 0.443 45.591 45.100 0.080 0.000 0.665 67 G HN 0.566 nan 8.290 nan 0.000 0.528 68 R N -0.293 120.288 120.500 0.135 0.000 2.119 68 R HA 0.335 4.675 4.340 -0.000 0.000 0.222 68 R C 1.431 177.923 176.300 0.319 0.000 1.088 68 R CA 0.630 56.834 56.100 0.175 0.000 0.984 68 R CB -0.174 30.196 30.300 0.117 0.000 0.884 68 R HN 0.466 nan 8.270 nan 0.000 0.447 69 L N 1.233 122.637 121.223 0.302 0.000 2.319 69 L HA 0.177 4.517 4.340 -0.000 0.000 0.280 69 L C 0.598 177.531 176.870 0.106 0.000 1.099 69 L CA -0.002 54.984 54.840 0.243 0.000 0.828 69 L CB 1.298 43.446 42.059 0.149 0.000 1.150 69 L HN 0.261 nan 8.230 nan 0.000 0.442 70 N N 1.979 120.710 118.700 0.052 0.000 2.336 70 N HA 0.024 4.764 4.740 -0.000 0.000 0.177 70 N C -0.156 175.289 175.510 -0.108 0.000 1.018 70 N CA 0.627 53.692 53.050 0.026 0.000 0.878 70 N CB 0.378 38.964 38.487 0.164 0.000 0.997 70 N HN 0.454 nan 8.380 nan 0.000 0.433 71 K N -0.122 120.031 120.400 -0.411 0.000 2.675 71 K HA 0.327 4.647 4.320 -0.000 0.000 0.280 71 K C -2.107 174.047 176.600 -0.742 0.000 0.993 71 K CA -0.761 55.248 56.287 -0.463 0.000 0.863 71 K CB 0.751 33.059 32.500 -0.321 0.000 1.438 71 K HN 0.194 nan 8.250 nan 0.000 0.389 72 C N 0.121 119.070 119.300 -0.585 0.000 3.285 72 C HA 1.020 5.480 4.460 -0.000 0.000 0.325 72 C C -0.136 174.195 174.990 -1.098 0.000 1.304 72 C CA 0.094 58.386 59.018 -1.209 0.000 1.319 72 C CB 0.785 27.699 27.740 -1.377 0.000 1.640 72 C HN 1.092 nan 8.230 nan 0.000 0.477 73 G N 0.068 107.760 108.800 -1.847 0.000 2.506 73 G HA2 0.762 4.722 3.960 -0.000 0.000 0.292 73 G HA3 0.762 4.722 3.960 -0.000 0.000 0.292 73 G C -0.996 173.457 174.900 -0.745 0.000 1.425 73 G CA 0.077 44.658 45.100 -0.866 0.000 0.788 73 G HN 2.216 nan 8.290 nan 0.000 0.490 74 V N -1.430 118.323 119.914 -0.267 0.000 2.785 74 V HA 0.778 4.898 4.120 -0.000 0.000 0.300 74 V C 0.174 176.310 176.094 0.070 0.000 1.062 74 V CA -0.845 61.381 62.300 -0.124 0.000 1.029 74 V CB 1.199 32.945 31.823 -0.129 0.000 1.024 74 V HN 0.618 nan 8.190 nan 0.000 0.477 75 I N 3.539 124.190 120.570 0.135 0.000 2.339 75 I HA 0.540 4.710 4.170 -0.000 0.000 0.290 75 I C 0.218 176.387 176.117 0.086 0.000 0.994 75 I CA 0.167 61.592 61.300 0.210 0.000 1.191 75 I CB 1.602 39.792 38.000 0.318 0.000 1.343 75 I HN 0.829 nan 8.210 nan 0.000 0.458 76 S N 6.846 122.576 115.700 0.051 0.000 2.536 76 S HA 0.691 5.161 4.470 -0.000 0.000 0.287 76 S C -2.496 172.015 174.600 -0.148 0.000 1.101 76 S CA -1.140 57.008 58.200 -0.086 0.000 0.950 76 S CB 1.599 64.765 63.200 -0.055 0.000 1.056 76 S HN 0.285 nan 8.310 nan 0.000 0.481 77 P HA 0.385 nan 4.420 nan 0.000 0.277 77 P C -0.908 175.993 177.300 -0.665 0.000 1.271 77 P CA -0.564 62.224 63.100 -0.520 0.000 0.795 77 P CB 0.374 31.782 31.700 -0.487 0.000 1.101 78 R N 0.794 121.082 120.500 -0.353 0.000 2.351 78 R HA 0.228 4.568 4.340 -0.000 0.000 0.321 78 R C -0.373 175.805 176.300 -0.204 0.000 1.182 78 R CA -0.124 55.860 56.100 -0.193 0.000 1.011 78 R CB -0.768 29.495 30.300 -0.062 0.000 1.048 78 R HN 0.365 nan 8.270 nan 0.000 0.490 79 F N 2.342 122.348 119.950 0.093 0.000 2.471 79 F HA -0.024 4.503 4.527 -0.000 0.000 0.353 79 F C 1.392 177.161 175.800 -0.052 0.000 1.113 79 F CA -0.357 57.687 58.000 0.074 0.000 1.262 79 F CB 0.333 39.471 39.000 0.230 0.000 1.146 79 F HN 0.469 nan 8.300 nan 0.000 0.578 80 D N 1.280 121.755 120.400 0.125 0.000 2.313 80 D HA 0.427 5.067 4.640 -0.000 0.000 0.247 80 D C -0.705 175.505 176.300 -0.150 0.000 1.094 80 D CA -0.178 53.816 54.000 -0.009 0.000 0.925 80 D CB 1.625 42.428 40.800 0.005 0.000 1.188 80 D HN 0.205 nan 8.370 nan 0.000 0.430 81 V N 0.720 120.509 119.914 -0.208 0.000 2.888 81 V HA 0.225 4.345 4.120 -0.000 0.000 0.309 81 V C 0.057 176.036 176.094 -0.192 0.000 1.114 81 V CA -0.966 61.126 62.300 -0.347 0.000 0.940 81 V CB 1.782 33.305 31.823 -0.500 0.000 1.021 81 V HN 0.558 nan 8.190 nan 0.000 0.426 82 Q N 1.035 120.730 119.800 -0.174 0.000 2.316 82 Q HA 0.330 4.670 4.340 -0.000 0.000 0.215 82 Q C 0.989 176.922 176.000 -0.112 0.000 1.020 82 Q CA -0.690 55.049 55.803 -0.106 0.000 0.970 82 Q CB 0.897 29.588 28.738 -0.079 0.000 1.187 82 Q HN 0.655 nan 8.270 nan 0.000 0.546 83 L N 1.400 122.550 121.223 -0.121 0.000 2.046 83 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 83 L C 1.997 178.791 176.870 -0.128 0.000 1.077 83 L CA 2.055 56.798 54.840 -0.161 0.000 0.747 83 L CB -0.319 41.515 42.059 -0.375 0.000 0.896 83 L HN 0.602 nan 8.230 nan 0.000 0.432 84 K N -1.128 119.205 120.400 -0.112 0.000 2.228 84 K HA -0.153 4.167 4.320 -0.000 0.000 0.202 84 K C 1.595 178.184 176.600 -0.018 0.000 1.051 84 K CA 1.010 57.262 56.287 -0.059 0.000 0.960 84 K CB -0.108 32.365 32.500 -0.045 0.000 0.743 84 K HN 0.306 nan 8.250 nan 0.000 0.458 85 D N 0.983 121.356 120.400 -0.044 0.000 2.378 85 D HA -0.119 4.521 4.640 -0.000 0.000 0.222 85 D C 1.607 177.921 176.300 0.024 0.000 0.980 85 D CA 0.217 54.197 54.000 -0.032 0.000 0.907 85 D CB 0.088 40.776 40.800 -0.187 0.000 0.899 85 D HN 0.264 nan 8.370 nan 0.000 0.527 86 L N 0.141 121.378 121.223 0.023 0.000 2.083 86 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 86 L C 2.189 179.174 176.870 0.193 0.000 1.083 86 L CA 1.478 56.369 54.840 0.085 0.000 0.752 86 L CB -0.228 41.882 42.059 0.086 0.000 0.899 86 L HN 0.079 nan 8.230 nan 0.000 0.433 87 E N 0.293 120.583 120.200 0.150 0.000 2.097 87 E HA -0.351 3.999 4.350 -0.000 0.000 0.196 87 E C 2.190 178.865 176.600 0.124 0.000 1.000 87 E CA 1.841 58.307 56.400 0.111 0.000 0.804 87 E CB -0.070 29.675 29.700 0.076 0.000 0.740 87 E HN 0.454 nan 8.360 nan 0.000 0.454 88 K N 0.008 120.538 120.400 0.217 0.000 2.063 88 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 88 K C 2.057 178.616 176.600 -0.068 0.000 1.048 88 K CA 1.715 58.032 56.287 0.049 0.000 0.928 88 K CB -0.263 32.226 32.500 -0.017 0.000 0.713 88 K HN 0.336 nan 8.250 nan 0.000 0.442 89 W N 1.216 122.467 121.300 -0.081 0.000 2.388 89 W HA -0.137 4.523 4.660 -0.000 0.000 0.294 89 W C 2.083 178.537 176.519 -0.108 0.000 1.212 89 W CA 0.722 58.016 57.345 -0.084 0.000 1.271 89 W CB -0.185 29.249 29.460 -0.043 0.000 1.126 89 W HN 0.369 nan 8.180 nan 0.000 0.535 90 Q N 0.119 119.967 119.800 0.081 0.000 2.124 90 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 90 Q C 1.939 177.888 176.000 -0.085 0.000 0.977 90 Q CA 1.064 56.842 55.803 -0.041 0.000 0.850 90 Q CB -0.341 28.359 28.738 -0.064 0.000 0.901 90 Q HN 0.293 nan 8.270 nan 0.000 0.429 91 N N 1.101 119.748 118.700 -0.089 0.000 2.084 91 N HA -0.154 4.586 4.740 -0.000 0.000 0.190 91 N C 1.537 176.937 175.510 -0.184 0.000 1.030 91 N CA 1.510 54.483 53.050 -0.128 0.000 0.849 91 N CB -0.374 38.036 38.487 -0.127 0.000 1.012 91 N HN 0.461 nan 8.380 nan 0.000 0.423 92 N N 1.342 119.903 118.700 -0.233 0.000 2.171 92 N HA -0.109 4.631 4.740 -0.000 0.000 0.184 92 N C 1.637 176.989 175.510 -0.264 0.000 1.021 92 N CA 0.845 53.735 53.050 -0.266 0.000 0.854 92 N CB -0.628 37.650 38.487 -0.348 0.000 0.994 92 N HN 0.138 nan 8.380 nan 0.000 0.426 93 L N 0.223 121.303 121.223 -0.238 0.000 2.131 93 L HA 0.193 4.533 4.340 -0.000 0.000 0.206 93 L C 0.765 177.393 176.870 -0.404 0.000 1.087 93 L CA 0.613 55.258 54.840 -0.324 0.000 0.767 93 L CB -0.753 41.213 42.059 -0.155 0.000 0.917 93 L HN 0.180 nan 8.230 nan 0.000 0.441 94 L N 1.437 122.472 121.223 -0.312 0.000 2.297 94 L HA 0.248 4.588 4.340 -0.000 0.000 0.277 94 L C -1.352 175.260 176.870 -0.431 0.000 1.040 94 L CA -1.091 53.492 54.840 -0.429 0.000 0.867 94 L CB 0.803 42.757 42.059 -0.176 0.000 1.244 94 L HN -0.094 nan 8.230 nan 0.000 0.433 95 P HA -0.075 nan 4.420 nan 0.000 0.222 95 P C 0.729 177.869 177.300 -0.266 0.000 1.147 95 P CA 0.851 63.720 63.100 -0.386 0.000 0.790 95 P CB 0.495 31.960 31.700 -0.391 0.000 0.780 96 S N 0.328 115.861 115.700 -0.278 0.000 2.442 96 S HA 0.341 4.811 4.470 -0.000 0.000 0.297 96 S C 0.078 174.724 174.600 0.078 0.000 1.131 96 S CA -0.803 57.363 58.200 -0.057 0.000 1.092 96 S CB 0.165 63.359 63.200 -0.010 0.000 0.998 96 S HN -0.218 nan 8.310 nan 0.000 0.478 97 R N 2.886 123.444 120.500 0.097 0.000 2.594 97 R HA 0.155 4.495 4.340 -0.000 0.000 0.272 97 R C 0.830 177.220 176.300 0.150 0.000 1.074 97 R CA 0.072 56.226 56.100 0.090 0.000 1.105 97 R CB -0.422 29.908 30.300 0.051 0.000 1.008 97 R HN 0.997 nan 8.270 nan 0.000 0.472 98 Q N -0.158 119.672 119.800 0.050 0.000 2.460 98 Q HA -0.217 4.123 4.340 -0.000 0.000 0.248 98 Q C -1.394 174.409 176.000 -0.328 0.000 0.847 98 Q CA 0.984 56.721 55.803 -0.109 0.000 1.214 98 Q CB -0.851 27.771 28.738 -0.193 0.000 1.523 98 Q HN 0.485 nan 8.270 nan 0.000 0.602 99 F N -0.782 119.254 119.950 0.143 0.000 2.578 99 F HA 0.684 5.211 4.527 -0.000 0.000 0.311 99 F C 0.843 176.799 175.800 0.260 0.000 1.094 99 F CA 0.398 58.531 58.000 0.223 0.000 0.923 99 F CB 2.257 41.377 39.000 0.200 0.000 1.230 99 F HN 0.137 nan 8.300 nan 0.000 0.450 100 G N 1.688 110.837 108.800 0.581 0.000 2.707 100 G HA2 0.158 4.118 3.960 -0.000 0.000 0.686 100 G HA3 0.158 4.118 3.960 -0.000 0.000 0.686 100 G C -1.550 173.628 174.900 0.463 0.000 1.315 100 G CA -0.565 44.813 45.100 0.463 0.000 0.832 100 G HN 1.269 nan 8.290 nan 0.000 0.573 101 F N -1.671 118.430 119.950 0.252 0.000 2.643 101 F HA 0.882 5.409 4.527 -0.000 0.000 0.314 101 F C -0.510 175.509 175.800 0.365 0.000 1.096 101 F CA -1.926 56.329 58.000 0.426 0.000 0.953 101 F CB 1.256 40.423 39.000 0.280 0.000 1.345 101 F HN 0.562 nan 8.300 nan 0.000 0.468 102 I N 2.647 123.547 120.570 0.550 0.000 2.377 102 I HA 0.479 4.649 4.170 -0.000 0.000 0.293 102 I C -0.912 175.510 176.117 0.509 0.000 0.987 102 I CA -1.358 60.103 61.300 0.267 0.000 1.185 102 I CB 1.896 39.982 38.000 0.144 0.000 1.341 102 I HN 0.633 nan 8.210 nan 0.000 0.455 103 V N 8.066 128.168 119.914 0.313 0.000 2.370 103 V HA 0.516 4.636 4.120 -0.000 0.000 0.279 103 V C -0.598 175.637 176.094 0.234 0.000 1.029 103 V CA -0.399 62.088 62.300 0.311 0.000 0.870 103 V CB 1.177 33.010 31.823 0.018 0.000 0.984 103 V HN 0.533 nan 8.190 nan 0.000 0.451 104 L N 4.569 125.909 121.223 0.194 0.000 2.341 104 L HA 0.837 5.177 4.340 -0.000 0.000 0.267 104 L C -0.053 176.887 176.870 0.117 0.000 1.009 104 L CA -0.350 54.579 54.840 0.150 0.000 0.819 104 L CB 1.647 43.776 42.059 0.116 0.000 1.323 104 L HN 0.411 nan 8.230 nan 0.000 0.425 105 T N 1.163 115.777 114.554 0.101 0.000 2.771 105 T HA 0.691 5.041 4.350 -0.000 0.000 0.281 105 T C 0.091 174.824 174.700 0.054 0.000 0.982 105 T CA -0.208 61.940 62.100 0.081 0.000 0.978 105 T CB 1.053 69.971 68.868 0.083 0.000 0.930 105 T HN 1.026 nan 8.240 nan 0.000 0.447 106 T N -0.373 114.209 114.554 0.046 0.000 2.910 106 T HA 0.442 4.792 4.350 -0.000 0.000 0.287 106 T C 1.403 176.121 174.700 0.031 0.000 1.050 106 T CA -0.809 61.312 62.100 0.035 0.000 1.011 106 T CB 1.442 70.330 68.868 0.034 0.000 1.195 106 T HN 0.193 nan 8.240 nan 0.000 0.540 107 S N 0.160 115.875 115.700 0.026 0.000 2.419 107 S HA -0.014 4.456 4.470 -0.000 0.000 0.233 107 S C 2.345 176.959 174.600 0.022 0.000 1.016 107 S CA 1.035 59.249 58.200 0.023 0.000 0.974 107 S CB -0.875 62.338 63.200 0.021 0.000 0.786 107 S HN 0.869 nan 8.310 nan 0.000 0.492 108 A N 0.797 123.631 122.820 0.024 0.000 1.969 108 A HA 0.449 4.769 4.320 -0.000 0.000 0.218 108 A C 1.249 178.846 177.584 0.021 0.000 1.169 108 A CA 1.318 53.367 52.037 0.021 0.000 0.635 108 A CB -0.571 18.441 19.000 0.020 0.000 0.810 108 A HN 0.747 nan 8.150 nan 0.000 0.445 109 G N -2.119 106.697 108.800 0.027 0.000 2.357 109 G HA2 0.278 4.238 3.960 -0.000 0.000 0.289 109 G HA3 0.278 4.238 3.960 -0.000 0.000 0.289 109 G C -0.882 174.040 174.900 0.037 0.000 1.302 109 G CA -0.333 44.785 45.100 0.030 0.000 0.936 109 G HN 0.618 nan 8.290 nan 0.000 0.513 110 I N 1.447 122.042 120.570 0.042 0.000 2.396 110 I HA 0.767 4.937 4.170 -0.000 0.000 0.292 110 I C 0.629 176.756 176.117 0.018 0.000 0.999 110 I CA -0.696 60.634 61.300 0.050 0.000 1.310 110 I CB 0.803 38.849 38.000 0.077 0.000 1.404 110 I HN 0.880 nan 8.210 nan 0.000 0.496 111 M N 4.383 123.995 119.600 0.020 0.000 3.084 111 M HA 0.475 4.955 4.480 -0.000 0.000 0.273 111 M C -1.621 174.694 176.300 0.026 0.000 1.242 111 M CA -0.986 54.308 55.300 -0.011 0.000 0.819 111 M CB 1.084 33.679 32.600 -0.008 0.000 1.625 111 M HN 0.278 nan 8.290 nan 0.000 0.493 112 D N 0.447 120.836 120.400 -0.018 0.000 2.344 112 D HA 0.171 4.811 4.640 -0.000 0.000 0.244 112 D C 1.245 177.601 176.300 0.093 0.000 1.134 112 D CA 0.261 54.304 54.000 0.073 0.000 0.930 112 D CB 0.686 41.422 40.800 -0.108 0.000 1.175 112 D HN 0.736 nan 8.370 nan 0.000 0.437 113 H N 1.642 120.833 119.070 0.202 0.000 2.387 113 H HA -0.056 4.500 4.556 -0.000 0.000 0.299 113 H C 0.876 176.268 175.328 0.106 0.000 1.090 113 H CA 0.926 57.058 56.048 0.140 0.000 1.332 113 H CB 0.084 29.942 29.762 0.159 0.000 1.386 113 H HN 0.442 nan 8.280 nan 0.000 0.516 114 E N 1.207 121.037 120.200 -0.616 0.000 2.077 114 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 114 E C 2.181 178.705 176.600 -0.126 0.000 0.989 114 E CA 0.939 57.129 56.400 -0.351 0.000 0.800 114 E CB -0.120 29.369 29.700 -0.352 0.000 0.746 114 E HN 0.741 nan 8.360 nan 0.000 0.452 115 E N 0.465 120.603 120.200 -0.104 0.000 2.106 115 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 115 E C 1.985 178.579 176.600 -0.011 0.000 0.984 115 E CA 0.835 57.204 56.400 -0.051 0.000 0.806 115 E CB 0.028 29.698 29.700 -0.050 0.000 0.750 115 E HN 0.158 nan 8.360 nan 0.000 0.458 116 A N 1.763 124.589 122.820 0.010 0.000 1.902 116 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 116 A C 2.241 179.845 177.584 0.033 0.000 1.181 116 A CA 1.290 53.347 52.037 0.033 0.000 0.623 116 A CB -0.529 18.504 19.000 0.056 0.000 0.818 116 A HN 0.130 nan 8.150 nan 0.000 0.443 117 R N 0.482 121.001 120.500 0.033 0.000 2.081 117 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 117 R C 2.481 178.800 176.300 0.031 0.000 1.131 117 R CA 1.733 57.850 56.100 0.028 0.000 0.960 117 R CB -0.394 29.936 30.300 0.049 0.000 0.856 117 R HN 0.768 nan 8.270 nan 0.000 0.436 118 R N 0.312 120.826 120.500 0.024 0.000 2.096 118 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 118 R C 1.840 178.172 176.300 0.053 0.000 1.127 118 R CA 1.471 57.589 56.100 0.029 0.000 0.968 118 R CB -0.377 29.927 30.300 0.007 0.000 0.861 118 R HN 0.094 nan 8.270 nan 0.000 0.440 119 K N -0.323 120.109 120.400 0.053 0.000 2.365 119 K HA -0.102 4.218 4.320 -0.000 0.000 0.199 119 K C -0.012 176.678 176.600 0.151 0.000 1.045 119 K CA 0.714 57.044 56.287 0.071 0.000 0.962 119 K CB -0.174 32.355 32.500 0.048 0.000 0.759 119 K HN 0.340 nan 8.250 nan 0.000 0.469 120 H N 0.824 119.899 119.070 0.009 0.000 2.886 120 H HA -0.128 4.428 4.556 -0.000 0.000 0.294 120 H C -1.242 174.091 175.328 0.008 0.000 1.246 120 H CA 1.263 57.317 56.048 0.010 0.000 1.142 120 H CB -1.785 27.981 29.762 0.007 0.000 1.358 120 H HN 0.346 nan 8.280 nan 0.000 0.406 121 T N -1.679 112.924 114.554 0.081 0.000 2.856 121 T HA 0.713 5.063 4.350 -0.000 0.000 0.283 121 T C 0.894 175.602 174.700 0.013 0.000 1.008 121 T CA -0.165 61.973 62.100 0.063 0.000 0.997 121 T CB 2.657 71.558 68.868 0.055 0.000 0.992 121 T HN 0.461 nan 8.240 nan 0.000 0.454 122 G N -0.106 108.697 108.800 0.004 0.000 2.557 122 G HA2 0.826 4.786 3.960 -0.000 0.000 0.302 122 G HA3 0.826 4.786 3.960 -0.000 0.000 0.302 122 G C 0.016 174.908 174.900 -0.012 0.000 1.311 122 G CA -0.484 44.601 45.100 -0.026 0.000 1.030 122 G HN 1.337 nan 8.290 nan 0.000 0.509 123 G N -1.424 107.358 108.800 -0.030 0.000 2.335 123 G HA2 0.480 4.440 3.960 -0.000 0.000 0.291 123 G HA3 0.480 4.440 3.960 -0.000 0.000 0.291 123 G C -1.626 173.263 174.900 -0.019 0.000 1.261 123 G CA -0.851 44.244 45.100 -0.007 0.000 0.871 123 G HN 0.611 nan 8.290 nan 0.000 0.491 124 K N -0.009 120.397 120.400 0.010 0.000 2.259 124 K HA 0.572 4.892 4.320 -0.000 0.000 0.252 124 K C -0.627 176.004 176.600 0.050 0.000 0.936 124 K CA -0.729 55.568 56.287 0.016 0.000 0.810 124 K CB 2.269 34.781 32.500 0.020 0.000 1.143 124 K HN 0.557 nan 8.250 nan 0.000 0.427 125 I N 1.203 121.811 120.570 0.064 0.000 2.312 125 I HA 0.100 4.270 4.170 -0.000 0.000 0.291 125 I C 0.434 176.650 176.117 0.165 0.000 1.031 125 I CA -0.029 61.351 61.300 0.132 0.000 1.293 125 I CB 0.315 38.412 38.000 0.162 0.000 1.403 125 I HN 0.502 nan 8.210 nan 0.000 0.484 126 L N 4.692 126.048 121.223 0.221 0.000 2.127 126 L HA 0.457 4.797 4.340 -0.000 0.000 0.203 126 L C 1.133 178.191 176.870 0.314 0.000 1.080 126 L CA 1.218 56.221 54.840 0.272 0.000 0.768 126 L CB -1.027 41.310 42.059 0.464 0.000 0.924 126 L HN 0.923 nan 8.230 nan 0.000 0.444 127 G N -0.992 108.047 108.800 0.398 0.000 2.550 127 G HA2 0.455 4.415 3.960 -0.000 0.000 0.293 127 G HA3 0.455 4.415 3.960 -0.000 0.000 0.293 127 G C -1.889 173.096 174.900 0.143 0.000 1.402 127 G CA -0.419 44.855 45.100 0.290 0.000 0.784 127 G HN -0.002 nan 8.290 nan 0.000 0.482 128 F N -1.859 117.973 119.950 -0.197 0.000 2.599 128 F HA 0.925 5.452 4.527 -0.000 0.000 0.311 128 F C -1.843 173.423 175.800 -0.889 0.000 1.076 128 F CA -2.075 55.706 58.000 -0.365 0.000 0.937 128 F CB 1.959 40.874 39.000 -0.142 0.000 1.282 128 F HN 0.377 nan 8.300 nan 0.000 0.460 129 F N 2.615 122.173 119.950 -0.653 0.000 2.588 129 F HA 0.711 5.238 4.527 -0.000 0.000 0.314 129 F C -0.942 174.509 175.800 -0.582 0.000 1.134 129 F CA -1.109 56.414 58.000 -0.795 0.000 0.961 129 F CB 2.168 40.586 39.000 -0.971 0.000 1.239 129 F HN 0.686 nan 8.300 nan 0.000 0.448 130 F N 0.000 119.811 119.950 -0.231 0.000 2.286 130 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 130 F CA 0.000 57.968 58.000 -0.054 0.000 1.383 130 F CB 0.000 39.050 39.000 0.084 0.000 1.145 130 F HN 0.000 nan 8.300 nan 0.000 0.574