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 2yu9_1_I DATA FIRST_RESID 2 DATA SEQUENCE TTFRFCRDcN NMLYPREDKE NNRLLFECRT cSYVEEAGSP LVYRHELITN DATA SEQUENCE IGETAGVVQD IGSDPTLPRS DRECPKCHSR ENVFFQSQQR RKDTSMVLFF DATA SEQUENCE VCLSCSHIFT SDQKNKRTQ 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.734 174.700 0.056 0.000 1.109 2 T CA 0.000 62.145 62.100 0.074 0.000 1.349 2 T CB 0.000 68.919 68.868 0.086 0.000 0.612 3 T N 3.218 117.784 114.554 0.021 0.000 0.844 3 T HA -0.100 4.250 4.350 -0.000 0.000 0.740 3 T C -0.733 173.941 174.700 -0.042 0.000 0.987 3 T CA 0.880 62.945 62.100 -0.057 0.000 3.913 3 T CB -1.381 67.444 68.868 -0.071 0.000 2.211 3 T HN 0.667 nan 8.240 nan 0.000 0.385 4 F N 1.803 121.631 119.950 -0.204 0.000 2.522 4 F HA 0.877 5.404 4.527 -0.000 0.000 0.324 4 F C 0.114 175.633 175.800 -0.468 0.000 1.077 4 F CA -1.562 56.235 58.000 -0.338 0.000 0.944 4 F CB 1.382 40.219 39.000 -0.272 0.000 1.175 4 F HN 0.404 nan 8.300 nan 0.000 0.468 5 R N 1.601 121.753 120.500 -0.581 0.000 2.944 5 R HA 0.700 5.040 4.340 -0.000 0.000 0.233 5 R C -1.562 174.349 176.300 -0.650 0.000 1.346 5 R CA -0.971 54.772 56.100 -0.594 0.000 1.082 5 R CB 1.441 31.513 30.300 -0.380 0.000 1.434 5 R HN 0.692 nan 8.270 nan 0.000 0.510 6 F N -0.859 118.999 119.950 -0.154 0.000 2.598 6 F HA 0.381 4.908 4.527 -0.000 0.000 0.327 6 F C 0.332 176.056 175.800 -0.125 0.000 1.057 6 F CA -0.797 57.147 58.000 -0.093 0.000 0.957 6 F CB 1.131 40.062 39.000 -0.116 0.000 1.278 6 F HN 0.406 nan 8.300 nan 0.000 0.484 7 C N 1.947 121.299 119.300 0.086 0.000 2.700 7 C HA 0.219 4.679 4.460 -0.000 0.000 0.397 7 C C 1.946 176.708 174.990 -0.381 0.000 1.301 7 C CA -0.247 58.627 59.018 -0.239 0.000 2.219 7 C CB 0.474 28.174 27.740 -0.068 0.000 2.699 7 C HN 1.008 nan 8.230 nan 0.000 0.669 8 R N 0.932 120.959 120.500 -0.789 0.000 2.090 8 R HA 0.024 4.364 4.340 -0.000 0.000 0.219 8 R C 1.416 177.576 176.300 -0.232 0.000 1.100 8 R CA 1.405 57.237 56.100 -0.446 0.000 0.991 8 R CB -0.088 29.952 30.300 -0.433 0.000 0.893 8 R HN 0.837 nan 8.270 nan 0.000 0.443 9 D N -0.474 119.802 120.400 -0.207 0.000 2.338 9 D HA -0.040 4.600 4.640 -0.000 0.000 0.224 9 D C 1.677 177.949 176.300 -0.047 0.000 0.967 9 D CA 1.093 55.050 54.000 -0.072 0.000 0.896 9 D CB 0.321 41.120 40.800 -0.001 0.000 1.028 9 D HN 0.410 nan 8.370 nan 0.000 0.493 10 c N 0.006 118.581 118.600 -0.040 0.000 2.926 10 c HA 0.317 4.887 4.570 -0.000 0.000 0.272 10 c C 0.581 174.664 174.090 -0.011 0.000 1.249 10 c CA -0.678 55.647 56.329 -0.006 0.000 1.691 10 c CB -0.978 41.550 42.510 0.030 0.000 1.983 10 c HN 0.178 nan 8.230 nan 0.000 0.615 11 N N 2.609 121.287 118.700 -0.037 0.000 2.527 11 N HA -0.179 4.561 4.740 -0.000 0.000 0.293 11 N C -1.101 174.428 175.510 0.032 0.000 1.283 11 N CA 1.098 54.123 53.050 -0.042 0.000 0.702 11 N CB -1.241 37.181 38.487 -0.108 0.000 0.937 11 N HN 0.913 nan 8.380 nan 0.000 0.536 12 N N 1.870 120.664 118.700 0.156 0.000 2.859 12 N HA 0.224 4.964 4.740 -0.000 0.000 0.250 12 N C -0.837 174.898 175.510 0.375 0.000 1.341 12 N CA -0.593 52.606 53.050 0.247 0.000 0.881 12 N CB 1.170 39.767 38.487 0.183 0.000 1.516 12 N HN 0.459 nan 8.380 nan 0.000 0.503 13 M N 2.481 122.275 119.600 0.323 0.000 2.249 13 M HA 0.186 4.666 4.480 -0.000 0.000 0.340 13 M C -0.698 175.618 176.300 0.026 0.000 1.166 13 M CA 0.234 55.589 55.300 0.091 0.000 1.115 13 M CB 0.337 32.895 32.600 -0.071 0.000 1.606 13 M HN 0.384 nan 8.290 nan 0.000 0.448 14 L N 5.413 126.624 121.223 -0.020 0.000 2.334 14 L HA 0.347 4.687 4.340 -0.000 0.000 0.277 14 L C -1.309 175.627 176.870 0.109 0.000 1.075 14 L CA -0.696 54.248 54.840 0.174 0.000 0.804 14 L CB 0.717 42.901 42.059 0.208 0.000 1.174 14 L HN 0.606 nan 8.230 nan 0.000 0.438 15 Y N 2.720 123.149 120.300 0.216 0.000 2.393 15 Y HA 0.462 5.012 4.550 -0.000 0.000 0.341 15 Y C -2.134 173.806 175.900 0.067 0.000 0.988 15 Y CA -3.096 55.081 58.100 0.128 0.000 1.078 15 Y CB 0.936 39.427 38.460 0.051 0.000 1.203 15 Y HN 0.375 nan 8.280 nan 0.000 0.453 16 P HA 0.399 nan 4.420 nan 0.000 0.279 16 P C -0.665 176.544 177.300 -0.153 0.000 1.252 16 P CA -0.489 62.398 63.100 -0.355 0.000 0.811 16 P CB 1.899 33.248 31.700 -0.585 0.000 1.035 17 R N 0.397 120.788 120.500 -0.181 0.000 2.690 17 R HA 0.264 4.603 4.340 -0.000 0.000 0.269 17 R C -1.261 174.981 176.300 -0.096 0.000 1.037 17 R CA -0.547 55.497 56.100 -0.094 0.000 0.877 17 R CB 1.938 32.211 30.300 -0.045 0.000 1.255 17 R HN 0.574 nan 8.270 nan 0.000 0.467 18 E N 1.399 121.561 120.200 -0.064 0.000 2.191 18 E HA 0.072 4.422 4.350 -0.000 0.000 0.278 18 E C -0.165 176.412 176.600 -0.038 0.000 0.972 18 E CA -0.319 56.049 56.400 -0.054 0.000 0.804 18 E CB 1.339 31.013 29.700 -0.043 0.000 1.110 18 E HN 0.477 nan 8.360 nan 0.000 0.394 19 D N 3.472 123.852 120.400 -0.033 0.000 2.224 19 D HA -0.127 4.513 4.640 -0.000 0.000 0.205 19 D C 0.396 176.685 176.300 -0.019 0.000 0.965 19 D CA 1.096 55.082 54.000 -0.023 0.000 0.852 19 D CB 0.375 41.163 40.800 -0.019 0.000 0.947 19 D HN 0.565 nan 8.370 nan 0.000 0.494 20 K N -1.246 119.143 120.400 -0.019 0.000 9.671 20 K HA -0.287 4.033 4.320 -0.000 0.000 0.509 20 K C 1.626 178.219 176.600 -0.012 0.000 0.371 20 K CA 1.935 58.213 56.287 -0.015 0.000 1.956 20 K CB -1.211 31.280 32.500 -0.015 0.000 0.711 20 K HN 0.138 nan 8.250 nan 0.000 1.081 21 E N 0.763 120.956 120.200 -0.011 0.000 2.033 21 E HA 0.007 4.357 4.350 -0.000 0.000 0.189 21 E C 1.380 177.976 176.600 -0.007 0.000 0.979 21 E CA 1.044 57.440 56.400 -0.008 0.000 0.802 21 E CB -0.083 29.613 29.700 -0.007 0.000 0.763 21 E HN 0.300 nan 8.360 nan 0.000 0.449 22 N N 0.698 119.394 118.700 -0.007 0.000 2.336 22 N HA 0.003 4.743 4.740 -0.000 0.000 0.189 22 N C -0.343 175.165 175.510 -0.005 0.000 1.113 22 N CA 0.195 53.242 53.050 -0.005 0.000 0.858 22 N CB 0.369 38.853 38.487 -0.004 0.000 0.970 22 N HN 0.091 nan 8.380 nan 0.000 0.471 23 N N 0.687 119.382 118.700 -0.008 0.000 2.741 23 N HA -0.173 4.567 4.740 -0.000 0.000 0.250 23 N C -0.395 175.110 175.510 -0.008 0.000 1.115 23 N CA 0.735 53.780 53.050 -0.008 0.000 0.724 23 N CB -1.215 37.269 38.487 -0.005 0.000 1.090 23 N HN 0.446 nan 8.380 nan 0.000 0.558 24 R N -0.155 120.339 120.500 -0.009 0.000 2.607 24 R HA 0.597 4.937 4.340 -0.000 0.000 0.261 24 R C 0.079 176.366 176.300 -0.022 0.000 1.051 24 R CA -0.878 55.218 56.100 -0.007 0.000 1.110 24 R CB 0.942 31.242 30.300 -0.000 0.000 1.158 24 R HN 0.053 nan 8.270 nan 0.000 0.543 25 L N 1.756 122.966 121.223 -0.021 0.000 2.322 25 L HA 0.434 4.774 4.340 -0.000 0.000 0.281 25 L C -1.403 175.433 176.870 -0.057 0.000 1.014 25 L CA -0.163 54.637 54.840 -0.067 0.000 0.815 25 L CB 1.270 43.281 42.059 -0.080 0.000 1.247 25 L HN 0.405 nan 8.230 nan 0.000 0.421 26 L N 5.822 126.981 121.223 -0.107 0.000 2.406 26 L HA 0.432 4.772 4.340 -0.000 0.000 0.270 26 L C -0.828 176.001 176.870 -0.069 0.000 0.982 26 L CA -0.444 54.375 54.840 -0.035 0.000 0.843 26 L CB 1.253 43.303 42.059 -0.016 0.000 1.225 26 L HN 0.432 nan 8.230 nan 0.000 0.412 27 F N 2.152 122.131 119.950 0.049 0.000 2.450 27 F HA 0.331 4.858 4.527 -0.000 0.000 0.339 27 F C 0.732 176.592 175.800 0.101 0.000 1.146 27 F CA 0.180 58.231 58.000 0.086 0.000 1.267 27 F CB 0.960 40.020 39.000 0.100 0.000 1.178 27 F HN 0.522 nan 8.300 nan 0.000 0.585 28 E N -0.061 120.345 120.200 0.344 0.000 2.447 28 E HA 0.522 4.872 4.350 -0.000 0.000 0.279 28 E C -1.806 175.000 176.600 0.342 0.000 1.053 28 E CA -1.211 55.356 56.400 0.277 0.000 0.840 28 E CB 1.362 31.147 29.700 0.142 0.000 1.409 28 E HN 0.606 nan 8.360 nan 0.000 0.461 29 C N 1.396 120.871 119.300 0.292 0.000 2.364 29 C HA 0.698 5.158 4.460 -0.000 0.000 0.324 29 C C -0.037 175.044 174.990 0.152 0.000 1.234 29 C CA -0.615 58.572 59.018 0.281 0.000 1.417 29 C CB 0.249 28.158 27.740 0.281 0.000 2.101 29 C HN 0.846 nan 8.230 nan 0.000 0.466 30 R N 3.222 123.763 120.500 0.069 0.000 3.179 30 R HA 0.312 4.651 4.340 -0.000 0.000 0.317 30 R C 0.087 176.391 176.300 0.007 0.000 1.331 30 R CA -0.090 55.994 56.100 -0.026 0.000 1.184 30 R CB -0.573 29.618 30.300 -0.181 0.000 1.408 30 R HN 0.782 nan 8.270 nan 0.000 0.598 31 T N -2.185 112.405 114.554 0.060 0.000 3.010 31 T HA 0.074 4.424 4.350 -0.000 0.000 0.253 31 T C 1.364 176.099 174.700 0.057 0.000 0.939 31 T CA 0.216 62.350 62.100 0.058 0.000 0.910 31 T CB 0.198 69.114 68.868 0.081 0.000 1.226 31 T HN 0.537 nan 8.240 nan 0.000 0.508 32 c N -0.514 118.131 118.600 0.076 0.000 3.002 32 c HA 0.792 5.362 4.570 -0.000 0.000 0.274 32 c C 1.880 176.018 174.090 0.081 0.000 2.224 32 c CA 0.401 56.775 56.329 0.075 0.000 1.788 32 c CB 0.486 43.046 42.510 0.084 0.000 1.444 32 c HN 0.432 nan 8.230 nan 0.000 0.740 33 S N -2.313 113.457 115.700 0.117 0.000 1.408 33 S HA 0.063 4.533 4.470 -0.000 0.000 0.144 33 S C -0.146 174.539 174.600 0.141 0.000 0.577 33 S CA -0.236 58.026 58.200 0.104 0.000 1.608 33 S CB -1.126 62.121 63.200 0.078 0.000 0.879 33 S HN 0.508 nan 8.310 nan 0.000 0.302 34 Y N 3.420 123.755 120.300 0.058 0.000 3.149 34 Y HA 0.255 4.805 4.550 -0.000 0.000 0.347 34 Y C -0.386 175.561 175.900 0.079 0.000 1.272 34 Y CA 1.571 59.711 58.100 0.067 0.000 1.539 34 Y CB 0.401 38.907 38.460 0.076 0.000 1.244 34 Y HN 0.125 nan 8.280 nan 0.000 0.636 35 V N 4.921 124.491 119.914 -0.575 0.000 3.048 35 V HA 0.460 4.580 4.120 -0.000 0.000 0.303 35 V C -1.008 174.751 176.094 -0.558 0.000 1.214 35 V CA -0.727 61.367 62.300 -0.344 0.000 0.984 35 V CB 2.074 33.809 31.823 -0.147 0.000 1.054 35 V HN 0.820 nan 8.190 nan 0.000 0.430 36 E N 1.267 121.355 120.200 -0.188 0.000 2.454 36 E HA 0.611 4.961 4.350 -0.000 0.000 0.279 36 E C -1.149 175.499 176.600 0.080 0.000 1.029 36 E CA -1.149 55.206 56.400 -0.075 0.000 0.831 36 E CB 2.033 31.741 29.700 0.013 0.000 1.405 36 E HN 0.765 nan 8.360 nan 0.000 0.463 37 E N 0.705 120.955 120.200 0.083 0.000 2.314 37 E HA 0.599 4.949 4.350 -0.000 0.000 0.262 37 E C -0.669 176.058 176.600 0.211 0.000 1.093 37 E CA -1.020 55.451 56.400 0.119 0.000 0.908 37 E CB 1.108 30.849 29.700 0.069 0.000 1.091 37 E HN 0.593 nan 8.360 nan 0.000 0.425 38 A N 1.218 124.180 122.820 0.237 0.000 2.303 38 A HA 0.563 4.883 4.320 -0.000 0.000 0.317 38 A C 0.662 178.355 177.584 0.181 0.000 1.149 38 A CA -0.079 52.161 52.037 0.339 0.000 0.822 38 A CB 1.099 20.346 19.000 0.412 0.000 1.131 38 A HN 0.774 nan 8.150 nan 0.000 0.493 39 G N 0.208 109.095 108.800 0.145 0.000 2.561 39 G HA2 0.218 4.178 3.960 -0.000 0.000 0.208 39 G HA3 0.218 4.178 3.960 -0.000 0.000 0.208 39 G C 0.567 175.524 174.900 0.095 0.000 1.510 39 G CA 0.539 45.689 45.100 0.084 0.000 0.941 39 G HN 0.729 nan 8.290 nan 0.000 0.478 40 S N 2.213 117.968 115.700 0.092 0.000 2.498 40 S HA 0.289 4.759 4.470 -0.000 0.000 0.281 40 S C -1.523 173.151 174.600 0.123 0.000 1.265 40 S CA -0.650 57.604 58.200 0.091 0.000 1.071 40 S CB 1.480 64.727 63.200 0.079 0.000 0.894 40 S HN 0.153 nan 8.310 nan 0.000 0.491 41 P HA -0.034 nan 4.420 nan 0.000 0.234 41 P C 0.003 177.356 177.300 0.088 0.000 1.162 41 P CA 0.243 63.392 63.100 0.082 0.000 0.759 41 P CB 0.053 31.784 31.700 0.052 0.000 0.813 42 L N -0.146 121.141 121.223 0.107 0.000 2.361 42 L HA 0.034 4.374 4.340 -0.000 0.000 0.278 42 L C 1.087 178.052 176.870 0.158 0.000 1.113 42 L CA 0.465 55.374 54.840 0.115 0.000 0.849 42 L CB 0.618 42.740 42.059 0.104 0.000 1.155 42 L HN -0.233 nan 8.230 nan 0.000 0.452 43 V N 5.535 125.540 119.914 0.152 0.000 3.379 43 V HA 0.145 4.265 4.120 -0.000 0.000 0.249 43 V C -0.247 175.967 176.094 0.201 0.000 1.184 43 V CA -0.007 62.397 62.300 0.172 0.000 1.106 43 V CB -0.339 31.548 31.823 0.107 0.000 0.826 43 V HN 0.747 nan 8.190 nan 0.000 0.465 44 Y N 0.907 121.234 120.300 0.045 0.000 2.287 44 Y HA 0.518 5.067 4.550 -0.000 0.000 0.321 44 Y C -0.478 175.448 175.900 0.043 0.000 1.173 44 Y CA -0.924 57.192 58.100 0.027 0.000 1.124 44 Y CB 0.861 39.329 38.460 0.013 0.000 1.201 44 Y HN 0.002 nan 8.280 nan 0.000 0.421 45 R N 4.537 125.271 120.500 0.390 0.000 2.514 45 R HA 0.245 4.585 4.340 -0.000 0.000 0.301 45 R C -0.435 176.078 176.300 0.355 0.000 0.962 45 R CA -0.319 55.980 56.100 0.332 0.000 0.882 45 R CB 1.170 31.570 30.300 0.166 0.000 1.143 45 R HN 0.868 nan 8.270 nan 0.000 0.452 46 H N 2.609 121.852 119.070 0.288 0.000 2.368 46 H HA 0.185 4.741 4.556 -0.000 0.000 0.311 46 H C -0.612 174.792 175.328 0.126 0.000 1.042 46 H CA 0.906 57.116 56.048 0.271 0.000 1.377 46 H CB 0.845 30.752 29.762 0.243 0.000 1.473 46 H HN 0.640 nan 8.280 nan 0.000 0.593 47 E N 0.011 120.413 120.200 0.336 0.000 7.490 47 E HA -0.189 4.161 4.350 -0.000 0.000 0.427 47 E C 0.147 176.900 176.600 0.255 0.000 0.456 47 E CA 0.808 57.336 56.400 0.213 0.000 0.812 47 E CB -0.701 29.081 29.700 0.136 0.000 0.952 47 E HN 0.437 nan 8.360 nan 0.000 0.270 48 L N 2.276 123.571 121.223 0.121 0.000 2.624 48 L HA 0.343 4.683 4.340 -0.000 0.000 0.222 48 L C 1.062 177.966 176.870 0.057 0.000 1.046 48 L CA 0.197 55.083 54.840 0.077 0.000 0.872 48 L CB 0.507 42.561 42.059 -0.009 0.000 1.190 48 L HN 0.406 nan 8.230 nan 0.000 0.487 49 I N 0.640 121.239 120.570 0.049 0.000 2.339 49 I HA 0.252 4.422 4.170 -0.000 0.000 0.290 49 I C -0.251 175.896 176.117 0.049 0.000 0.994 49 I CA -0.120 61.206 61.300 0.043 0.000 1.191 49 I CB 1.739 39.760 38.000 0.034 0.000 1.343 49 I HN 0.097 nan 8.210 nan 0.000 0.458 50 T N 1.785 116.366 114.554 0.045 0.000 2.916 50 T HA 0.491 4.841 4.350 -0.000 0.000 0.292 50 T C 0.121 174.841 174.700 0.034 0.000 1.064 50 T CA -0.838 61.286 62.100 0.040 0.000 1.011 50 T CB 2.211 71.099 68.868 0.033 0.000 1.152 50 T HN 0.329 nan 8.240 nan 0.000 0.510 51 N N 0.134 118.849 118.700 0.024 0.000 2.660 51 N HA 0.245 4.985 4.740 -0.000 0.000 0.231 51 N C 0.713 176.208 175.510 -0.024 0.000 1.022 51 N CA -0.324 52.734 53.050 0.013 0.000 1.178 51 N CB -0.277 38.224 38.487 0.022 0.000 1.536 51 N HN 0.739 nan 8.380 nan 0.000 0.582 52 I N 0.699 121.251 120.570 -0.029 0.000 2.993 52 I HA 0.028 4.198 4.170 -0.000 0.000 0.301 52 I C 1.289 177.369 176.117 -0.062 0.000 1.229 52 I CA 1.438 62.706 61.300 -0.054 0.000 1.435 52 I CB 0.236 38.214 38.000 -0.037 0.000 1.328 52 I HN 0.672 nan 8.210 nan 0.000 0.584 53 G N 4.428 113.174 108.800 -0.091 0.000 2.278 53 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.210 53 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.210 53 G C 0.681 175.495 174.900 -0.143 0.000 1.000 53 G CA 0.344 45.385 45.100 -0.097 0.000 0.635 53 G HN 0.655 nan 8.290 nan 0.000 0.495 54 E N 0.642 120.734 120.200 -0.181 0.000 1.999 54 E HA 0.048 4.398 4.350 -0.000 0.000 0.194 54 E C 0.941 177.302 176.600 -0.398 0.000 0.995 54 E CA 1.275 57.496 56.400 -0.298 0.000 0.825 54 E CB -0.307 29.155 29.700 -0.397 0.000 0.777 54 E HN 0.453 nan 8.360 nan 0.000 0.459 55 T N 1.321 115.630 114.554 -0.409 0.000 2.933 55 T HA 0.371 4.721 4.350 -0.000 0.000 0.263 55 T C -0.319 174.256 174.700 -0.208 0.000 0.925 55 T CA -0.264 61.662 62.100 -0.289 0.000 1.156 55 T CB 0.175 68.924 68.868 -0.200 0.000 0.916 55 T HN 0.181 nan 8.240 nan 0.000 0.601 56 A N 2.426 125.089 122.820 -0.260 0.000 2.310 56 A HA 0.751 5.071 4.320 -0.000 0.000 0.304 56 A C 1.212 178.676 177.584 -0.200 0.000 1.231 56 A CA -0.317 51.592 52.037 -0.213 0.000 0.799 56 A CB 0.347 19.214 19.000 -0.222 0.000 1.162 56 A HN 1.452 nan 8.150 nan 0.000 0.486 57 G N 1.360 110.087 108.800 -0.122 0.000 2.143 57 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.248 57 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.248 57 G C 0.302 175.170 174.900 -0.053 0.000 0.991 57 G CA 0.081 45.128 45.100 -0.088 0.000 0.689 57 G HN 1.458 nan 8.290 nan 0.000 0.522 58 V N 1.760 121.654 119.914 -0.032 0.000 2.459 58 V HA 0.281 4.401 4.120 -0.000 0.000 0.255 58 V C 1.379 177.488 176.094 0.025 0.000 1.015 58 V CA 0.630 62.950 62.300 0.033 0.000 1.163 58 V CB -0.316 31.545 31.823 0.063 0.000 1.109 58 V HN 0.902 nan 8.190 nan 0.000 0.473 59 V N 3.080 123.009 119.914 0.025 0.000 3.267 59 V HA 0.490 4.609 4.120 -0.000 0.000 0.317 59 V C 0.925 177.037 176.094 0.030 0.000 1.131 59 V CA -0.796 61.515 62.300 0.018 0.000 1.031 59 V CB 1.632 33.458 31.823 0.005 0.000 1.159 59 V HN 0.444 nan 8.190 nan 0.000 0.454 60 Q N -0.265 119.549 119.800 0.023 0.000 2.482 60 Q HA 0.008 4.348 4.340 -0.000 0.000 0.209 60 Q C 0.908 176.923 176.000 0.025 0.000 0.961 60 Q CA 1.467 57.286 55.803 0.027 0.000 0.945 60 Q CB -0.319 28.432 28.738 0.021 0.000 1.012 60 Q HN 0.914 nan 8.270 nan 0.000 0.515 61 D N -0.952 119.462 120.400 0.022 0.000 2.360 61 D HA 0.058 4.698 4.640 -0.000 0.000 0.210 61 D C 1.122 177.438 176.300 0.026 0.000 1.047 61 D CA -0.013 53.999 54.000 0.019 0.000 0.854 61 D CB 0.073 40.880 40.800 0.011 0.000 0.936 61 D HN 0.273 nan 8.370 nan 0.000 0.514 62 I N 0.725 121.318 120.570 0.039 0.000 2.502 62 I HA -0.210 3.960 4.170 -0.000 0.000 0.258 62 I C 1.933 178.079 176.117 0.048 0.000 1.172 62 I CA 1.051 62.386 61.300 0.058 0.000 1.430 62 I CB 0.187 38.245 38.000 0.097 0.000 1.086 62 I HN 0.055 nan 8.210 nan 0.000 0.440 63 G N -0.225 108.596 108.800 0.035 0.000 2.404 63 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.214 63 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.214 63 G C 1.629 176.537 174.900 0.015 0.000 1.189 63 G CA 0.708 45.822 45.100 0.025 0.000 0.789 63 G HN 0.523 nan 8.290 nan 0.000 0.533 64 S N 0.455 116.164 115.700 0.014 0.000 2.500 64 S HA -0.086 4.384 4.470 -0.000 0.000 0.239 64 S C 0.922 175.524 174.600 0.004 0.000 0.989 64 S CA 0.763 58.968 58.200 0.008 0.000 0.951 64 S CB -0.208 62.997 63.200 0.008 0.000 0.759 64 S HN 0.269 nan 8.310 nan 0.000 0.523 65 D N 3.559 123.962 120.400 0.006 0.000 2.346 65 D HA 0.182 4.822 4.640 -0.000 0.000 0.267 65 D C -1.737 174.557 176.300 -0.010 0.000 1.320 65 D CA -2.077 51.924 54.000 0.001 0.000 0.951 65 D CB 1.072 41.879 40.800 0.011 0.000 1.079 65 D HN 0.140 nan 8.370 nan 0.000 0.509 66 P HA -0.053 nan 4.420 nan 0.000 0.230 66 P C 1.092 178.376 177.300 -0.027 0.000 1.158 66 P CA 0.781 63.870 63.100 -0.017 0.000 0.769 66 P CB 0.095 31.788 31.700 -0.012 0.000 0.807 67 T N -3.886 110.652 114.554 -0.027 0.000 3.088 67 T HA 0.088 4.438 4.350 -0.000 0.000 0.259 67 T C 0.587 175.253 174.700 -0.055 0.000 1.122 67 T CA 0.277 62.357 62.100 -0.032 0.000 1.095 67 T CB -0.547 68.308 68.868 -0.023 0.000 0.930 67 T HN -0.013 nan 8.240 nan 0.000 0.508 68 L N 3.166 124.347 121.223 -0.071 0.000 2.282 68 L HA 0.471 4.811 4.340 -0.000 0.000 0.288 68 L C -1.971 174.758 176.870 -0.235 0.000 1.033 68 L CA -2.606 52.150 54.840 -0.141 0.000 0.807 68 L CB 1.430 43.439 42.059 -0.083 0.000 1.209 68 L HN 0.048 nan 8.230 nan 0.000 0.423 69 P HA 0.143 nan 4.420 nan 0.000 0.272 69 P C -0.959 176.089 177.300 -0.421 0.000 1.254 69 P CA -0.457 62.389 63.100 -0.424 0.000 0.795 69 P CB 0.812 32.151 31.700 -0.602 0.000 1.022 70 R N 0.047 120.474 120.500 -0.121 0.000 2.502 70 R HA 0.388 4.728 4.340 -0.000 0.000 0.298 70 R C 0.152 176.597 176.300 0.242 0.000 1.018 70 R CA -0.246 55.890 56.100 0.060 0.000 0.899 70 R CB 1.243 31.564 30.300 0.035 0.000 1.181 70 R HN 0.680 nan 8.270 nan 0.000 0.444 71 S N 0.751 116.695 115.700 0.406 0.000 2.718 71 S HA 0.358 4.828 4.470 -0.000 0.000 0.292 71 S C 0.014 174.729 174.600 0.192 0.000 1.125 71 S CA -0.466 57.949 58.200 0.357 0.000 1.013 71 S CB 1.326 64.797 63.200 0.451 0.000 1.192 71 S HN 0.615 nan 8.310 nan 0.000 0.535 72 D N -1.013 119.452 120.400 0.109 0.000 2.804 72 D HA 0.251 4.891 4.640 -0.000 0.000 0.308 72 D C 0.244 176.546 176.300 0.003 0.000 1.371 72 D CA -0.565 53.468 54.000 0.055 0.000 0.823 72 D CB -0.040 40.788 40.800 0.047 0.000 1.126 72 D HN 0.300 nan 8.370 nan 0.000 0.467 73 R N 0.422 120.895 120.500 -0.046 0.000 2.574 73 R HA 0.428 4.768 4.340 -0.000 0.000 0.266 73 R C 0.563 176.831 176.300 -0.053 0.000 1.157 73 R CA -0.420 55.623 56.100 -0.095 0.000 1.187 73 R CB 0.808 30.975 30.300 -0.222 0.000 1.179 73 R HN 0.224 nan 8.270 nan 0.000 0.600 74 E N -0.381 119.763 120.200 -0.094 0.000 2.849 74 E HA 0.230 4.580 4.350 -0.000 0.000 0.257 74 E C -0.544 175.865 176.600 -0.318 0.000 1.306 74 E CA -0.556 55.780 56.400 -0.106 0.000 1.058 74 E CB 0.921 30.604 29.700 -0.028 0.000 1.249 74 E HN 0.448 nan 8.360 nan 0.000 0.638 75 C N 0.815 119.872 119.300 -0.405 0.000 2.396 75 C HA 0.391 4.850 4.460 -0.000 0.000 0.321 75 C C -1.889 172.727 174.990 -0.623 0.000 1.233 75 C CA -2.014 56.579 59.018 -0.708 0.000 1.440 75 C CB 0.483 28.076 27.740 -0.245 0.000 2.110 75 C HN 0.488 nan 8.230 nan 0.000 0.473 76 P HA -0.225 nan 4.420 nan 0.000 0.219 76 P C 0.712 177.714 177.300 -0.495 0.000 1.149 76 P CA 2.130 64.972 63.100 -0.431 0.000 0.835 76 P CB 0.098 31.685 31.700 -0.188 0.000 0.778 77 K N -1.612 118.446 120.400 -0.571 0.000 2.386 77 K HA 0.111 4.431 4.320 -0.000 0.000 0.237 77 K C 0.662 177.002 176.600 -0.432 0.000 1.122 77 K CA 0.170 56.184 56.287 -0.456 0.000 0.838 77 K CB -0.821 31.453 32.500 -0.376 0.000 1.364 77 K HN 0.079 nan 8.250 nan 0.000 0.440 78 C N 4.066 123.203 119.300 -0.271 0.000 2.619 78 C HA 0.293 4.753 4.460 -0.000 0.000 0.389 78 C C 0.610 175.495 174.990 -0.175 0.000 1.314 78 C CA -0.773 58.151 59.018 -0.157 0.000 1.678 78 C CB -1.516 26.195 27.740 -0.049 0.000 2.398 78 C HN 0.398 nan 8.230 nan 0.000 0.582 79 H N 3.247 122.281 119.070 -0.060 0.000 4.154 79 H HA 0.077 4.633 4.556 -0.000 0.000 0.224 79 H C 1.119 176.426 175.328 -0.035 0.000 1.227 79 H CA 0.890 56.900 56.048 -0.063 0.000 1.274 79 H CB -0.079 29.647 29.762 -0.061 0.000 1.426 79 H HN 0.855 nan 8.280 nan 0.000 0.788 80 S N 0.455 116.180 115.700 0.042 0.000 2.616 80 S HA 0.244 4.714 4.470 -0.000 0.000 0.277 80 S C 1.132 175.765 174.600 0.054 0.000 1.234 80 S CA -0.745 57.486 58.200 0.051 0.000 1.028 80 S CB 1.259 64.490 63.200 0.053 0.000 0.988 80 S HN 0.527 nan 8.310 nan 0.000 0.522 81 R N 1.208 121.743 120.500 0.059 0.000 2.468 81 R HA 0.190 4.529 4.340 -0.000 0.000 0.280 81 R C -0.412 175.941 176.300 0.088 0.000 0.963 81 R CA -0.098 56.041 56.100 0.066 0.000 1.083 81 R CB 0.339 30.668 30.300 0.049 0.000 1.200 81 R HN 0.626 nan 8.270 nan 0.000 0.541 82 E N 2.640 122.893 120.200 0.089 0.000 1.996 82 E HA 0.069 4.419 4.350 -0.000 0.000 0.280 82 E C -0.658 176.019 176.600 0.129 0.000 1.092 82 E CA -0.001 56.455 56.400 0.093 0.000 0.862 82 E CB 0.289 30.032 29.700 0.072 0.000 1.066 82 E HN 0.420 nan 8.360 nan 0.000 0.396 83 N N -0.015 118.778 118.700 0.155 0.000 2.331 83 N HA 0.439 5.179 4.740 -0.000 0.000 0.280 83 N C -1.481 174.142 175.510 0.189 0.000 1.155 83 N CA -0.812 52.363 53.050 0.209 0.000 0.822 83 N CB 2.211 40.890 38.487 0.320 0.000 1.619 83 N HN 0.115 nan 8.380 nan 0.000 0.476 84 V N 1.870 121.840 119.914 0.092 0.000 2.628 84 V HA 0.789 4.909 4.120 -0.000 0.000 0.306 84 V C -1.387 174.533 176.094 -0.290 0.000 1.045 84 V CA -0.520 61.728 62.300 -0.085 0.000 0.905 84 V CB 1.093 32.848 31.823 -0.113 0.000 0.997 84 V HN 0.722 nan 8.190 nan 0.000 0.436 85 F N 5.727 125.366 119.950 -0.517 0.000 2.613 85 F HA 0.998 5.525 4.527 -0.000 0.000 0.314 85 F C -1.559 173.822 175.800 -0.699 0.000 1.075 85 F CA -1.706 55.712 58.000 -0.969 0.000 0.945 85 F CB 1.910 40.150 39.000 -1.267 0.000 1.310 85 F HN 0.492 nan 8.300 nan 0.000 0.467 86 F N -1.099 118.870 119.950 0.032 0.000 2.688 86 F HA 0.513 5.040 4.527 -0.000 0.000 0.308 86 F C -1.036 174.831 175.800 0.111 0.000 1.117 86 F CA -1.579 56.450 58.000 0.048 0.000 0.976 86 F CB 0.848 39.830 39.000 -0.029 0.000 1.291 86 F HN 0.734 nan 8.300 nan 0.000 0.439 87 Q N 0.639 120.656 119.800 0.362 0.000 2.394 87 Q HA 0.305 4.645 4.340 -0.000 0.000 0.248 87 Q C 0.302 176.483 176.000 0.302 0.000 0.992 87 Q CA -0.423 55.544 55.803 0.273 0.000 0.888 87 Q CB 1.119 29.947 28.738 0.150 0.000 1.257 87 Q HN 0.834 nan 8.270 nan 0.000 0.462 88 S N 1.359 117.264 115.700 0.341 0.000 3.116 88 S HA -0.145 4.325 4.470 -0.000 0.000 0.367 88 S C 0.999 175.624 174.600 0.041 0.000 1.202 88 S CA 0.093 58.435 58.200 0.236 0.000 1.018 88 S CB 0.280 63.623 63.200 0.238 0.000 0.726 88 S HN 0.527 nan 8.310 nan 0.000 0.506 89 Q N 2.881 122.624 119.800 -0.094 0.000 2.369 89 Q HA -0.059 4.281 4.340 -0.000 0.000 0.206 89 Q C 0.870 176.812 176.000 -0.095 0.000 0.963 89 Q CA 0.569 56.282 55.803 -0.151 0.000 0.894 89 Q CB -0.025 28.549 28.738 -0.273 0.000 0.965 89 Q HN 0.782 nan 8.270 nan 0.000 0.475 90 Q N 1.859 121.618 119.800 -0.069 0.000 2.780 90 Q HA -0.006 4.334 4.340 -0.000 0.000 0.234 90 Q C -0.307 175.685 176.000 -0.014 0.000 1.355 90 Q CA -0.097 55.682 55.803 -0.040 0.000 0.919 90 Q CB 0.118 28.840 28.738 -0.028 0.000 1.645 90 Q HN 0.015 nan 8.270 nan 0.000 0.568 91 R N 2.832 123.320 120.500 -0.021 0.000 4.860 91 R HA 0.056 4.396 4.340 -0.000 0.000 0.191 91 R C 0.121 176.420 176.300 -0.001 0.000 1.936 91 R CA 0.088 56.183 56.100 -0.009 0.000 1.609 91 R CB -0.370 29.918 30.300 -0.019 0.000 1.392 91 R HN 0.370 nan 8.270 nan 0.000 0.844 92 R N 1.005 121.509 120.500 0.007 0.000 2.604 92 R HA 0.174 4.513 4.340 -0.000 0.000 0.287 92 R C 0.511 176.820 176.300 0.015 0.000 0.970 92 R CA -0.441 55.665 56.100 0.011 0.000 0.946 92 R CB 1.081 31.389 30.300 0.013 0.000 1.127 92 R HN 0.065 nan 8.270 nan 0.000 0.473 93 K N 0.586 120.994 120.400 0.014 0.000 2.173 93 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 93 K C 0.049 176.659 176.600 0.017 0.000 1.046 93 K CA 1.976 58.272 56.287 0.014 0.000 0.929 93 K CB -0.036 32.472 32.500 0.012 0.000 0.720 93 K HN 0.616 nan 8.250 nan 0.000 0.453 94 D N 0.758 121.170 120.400 0.020 0.000 2.456 94 D HA 0.107 4.747 4.640 -0.000 0.000 0.287 94 D C -0.598 175.718 176.300 0.027 0.000 1.186 94 D CA -0.328 53.685 54.000 0.021 0.000 0.916 94 D CB 0.820 41.631 40.800 0.019 0.000 1.029 94 D HN -0.127 nan 8.370 nan 0.000 0.498 95 T N -1.144 113.429 114.554 0.032 0.000 2.865 95 T HA 0.535 4.884 4.350 -0.000 0.000 0.294 95 T C 0.113 174.839 174.700 0.043 0.000 1.119 95 T CA -0.908 61.218 62.100 0.043 0.000 1.007 95 T CB 1.424 70.324 68.868 0.054 0.000 1.225 95 T HN 0.228 nan 8.240 nan 0.000 0.515 96 S N 0.534 116.266 115.700 0.052 0.000 2.580 96 S HA 0.313 4.783 4.470 -0.000 0.000 0.274 96 S C 0.910 175.530 174.600 0.034 0.000 1.329 96 S CA -0.893 57.329 58.200 0.036 0.000 1.036 96 S CB 0.277 63.496 63.200 0.031 0.000 0.919 96 S HN 0.676 nan 8.310 nan 0.000 0.515 97 M N 1.295 120.900 119.600 0.008 0.000 2.691 97 M HA 0.057 4.537 4.480 -0.000 0.000 0.227 97 M C -0.434 175.838 176.300 -0.047 0.000 1.120 97 M CA 0.025 55.324 55.300 -0.002 0.000 1.034 97 M CB -0.449 32.147 32.600 -0.007 0.000 1.675 97 M HN 0.474 nan 8.290 nan 0.000 0.514 98 V N 2.263 122.126 119.914 -0.084 0.000 2.521 98 V HA 0.083 4.203 4.120 -0.000 0.000 0.286 98 V C 0.473 176.324 176.094 -0.404 0.000 1.034 98 V CA -0.247 61.915 62.300 -0.231 0.000 1.045 98 V CB -0.198 31.460 31.823 -0.274 0.000 0.974 98 V HN 0.278 nan 8.190 nan 0.000 0.480 99 L N 4.808 125.776 121.223 -0.424 0.000 2.436 99 L HA 0.505 4.845 4.340 -0.000 0.000 0.265 99 L C -0.477 175.908 176.870 -0.809 0.000 1.168 99 L CA 0.073 54.612 54.840 -0.500 0.000 0.815 99 L CB 0.264 41.932 42.059 -0.651 0.000 1.109 99 L HN 0.430 nan 8.230 nan 0.000 0.462 100 F N 0.717 120.415 119.950 -0.419 0.000 2.529 100 F HA 0.508 5.035 4.527 -0.000 0.000 0.320 100 F C -0.413 174.883 175.800 -0.840 0.000 1.118 100 F CA -0.347 57.415 58.000 -0.397 0.000 0.915 100 F CB 1.483 40.467 39.000 -0.027 0.000 1.161 100 F HN 0.094 nan 8.300 nan 0.000 0.445 101 F N 2.427 122.080 119.950 -0.495 0.000 2.458 101 F HA 0.669 5.196 4.527 -0.000 0.000 0.336 101 F C -0.437 175.014 175.800 -0.581 0.000 1.114 101 F CA -1.188 56.366 58.000 -0.743 0.000 0.987 101 F CB 1.752 39.896 39.000 -1.427 0.000 1.130 101 F HN 0.007 nan 8.300 nan 0.000 0.458 102 V N 2.523 122.331 119.914 -0.176 0.000 2.378 102 V HA 0.215 4.335 4.120 -0.000 0.000 0.288 102 V C -0.023 176.135 176.094 0.107 0.000 1.016 102 V CA -1.169 61.123 62.300 -0.013 0.000 0.840 102 V CB 1.264 33.089 31.823 0.003 0.000 0.994 102 V HN 0.981 nan 8.190 nan 0.000 0.431 103 C N 6.317 125.754 119.300 0.228 0.000 2.657 103 C HA 0.196 4.656 4.460 -0.000 0.000 0.420 103 C C 1.349 176.427 174.990 0.146 0.000 1.323 103 C CA -0.202 58.963 59.018 0.244 0.000 1.894 103 C CB -0.339 27.573 27.740 0.288 0.000 2.681 103 C HN 0.852 nan 8.230 nan 0.000 0.613 104 L N 5.623 126.917 121.223 0.118 0.000 2.783 104 L HA 0.212 4.552 4.340 -0.000 0.000 0.236 104 L C 1.328 178.241 176.870 0.071 0.000 1.225 104 L CA 0.887 55.776 54.840 0.083 0.000 1.026 104 L CB -0.540 41.559 42.059 0.067 0.000 1.314 104 L HN 0.970 nan 8.230 nan 0.000 0.489 105 S N -1.741 114.006 115.700 0.079 0.000 2.784 105 S HA -0.008 4.462 4.470 -0.000 0.000 0.266 105 S C 1.212 175.848 174.600 0.060 0.000 1.079 105 S CA 0.328 58.564 58.200 0.061 0.000 0.989 105 S CB 0.573 63.805 63.200 0.053 0.000 0.926 105 S HN 0.624 nan 8.310 nan 0.000 0.497 106 C N 0.822 120.172 119.300 0.082 0.000 3.642 106 C HA 0.558 5.018 4.460 -0.000 0.000 0.305 106 C C 0.887 175.947 174.990 0.117 0.000 1.492 106 C CA 0.112 59.180 59.018 0.084 0.000 1.809 106 C CB -0.564 27.218 27.740 0.070 0.000 2.639 106 C HN 0.269 nan 8.230 nan 0.000 0.672 107 S N 1.269 117.046 115.700 0.128 0.000 3.477 107 S HA -0.263 4.206 4.470 -0.000 0.000 0.357 107 S C 0.018 174.721 174.600 0.172 0.000 1.083 107 S CA 1.320 59.597 58.200 0.129 0.000 1.042 107 S CB -2.202 61.052 63.200 0.090 0.000 0.911 107 S HN 1.045 nan 8.310 nan 0.000 0.490 108 H N 0.590 119.735 119.070 0.125 0.000 2.652 108 H HA 0.507 5.063 4.556 -0.000 0.000 0.349 108 H C -0.064 175.419 175.328 0.259 0.000 1.099 108 H CA -0.065 56.076 56.048 0.155 0.000 1.417 108 H CB 0.314 30.147 29.762 0.118 0.000 1.457 108 H HN 0.270 nan 8.280 nan 0.000 0.568 109 I N 6.658 127.006 120.570 -0.370 0.000 2.354 109 I HA 0.309 4.479 4.170 -0.000 0.000 0.292 109 I C -0.775 175.210 176.117 -0.220 0.000 0.989 109 I CA -0.611 60.575 61.300 -0.189 0.000 1.188 109 I CB 0.709 38.686 38.000 -0.038 0.000 1.342 109 I HN 0.513 nan 8.210 nan 0.000 0.457 110 F N 1.401 121.272 119.950 -0.132 0.000 2.643 110 F HA 0.924 5.451 4.527 -0.000 0.000 0.314 110 F C -0.623 175.294 175.800 0.195 0.000 1.096 110 F CA -0.719 57.283 58.000 0.003 0.000 0.953 110 F CB 1.501 40.495 39.000 -0.010 0.000 1.345 110 F HN 0.316 nan 8.300 nan 0.000 0.468 111 T N -0.132 114.575 114.554 0.256 0.000 2.932 111 T HA 0.377 4.727 4.350 -0.000 0.000 0.289 111 T C 0.139 174.913 174.700 0.123 0.000 1.039 111 T CA -0.446 61.687 62.100 0.055 0.000 1.024 111 T CB 1.542 70.394 68.868 -0.027 0.000 1.090 111 T HN 0.754 nan 8.240 nan 0.000 0.496 112 S N -0.104 115.608 115.700 0.020 0.000 2.618 112 S HA 0.186 4.656 4.470 -0.000 0.000 0.242 112 S C -0.210 174.374 174.600 -0.027 0.000 0.972 112 S CA -0.557 57.675 58.200 0.053 0.000 1.004 112 S CB -0.311 62.946 63.200 0.096 0.000 0.778 112 S HN 0.559 nan 8.310 nan 0.000 0.459 113 D N 1.764 122.145 120.400 -0.032 0.000 2.274 113 D HA 0.307 4.947 4.640 -0.000 0.000 0.239 113 D C 0.300 176.603 176.300 0.005 0.000 1.104 113 D CA -0.062 53.920 54.000 -0.029 0.000 0.840 113 D CB 1.469 42.251 40.800 -0.031 0.000 1.100 113 D HN 0.294 nan 8.370 nan 0.000 0.477 114 Q N 1.809 121.609 119.800 0.000 0.000 2.217 114 Q HA 0.135 4.475 4.340 -0.000 0.000 0.217 114 Q C 0.980 176.985 176.000 0.009 0.000 0.844 114 Q CA 0.076 55.883 55.803 0.007 0.000 0.957 114 Q CB 1.000 29.739 28.738 0.001 0.000 1.127 114 Q HN 0.211 nan 8.270 nan 0.000 0.503 115 K N -0.535 119.870 120.400 0.010 0.000 2.474 115 K HA 0.128 4.448 4.320 -0.000 0.000 0.204 115 K C -0.396 176.216 176.600 0.019 0.000 1.220 115 K CA 0.071 56.365 56.287 0.012 0.000 0.966 115 K CB 0.836 33.341 32.500 0.008 0.000 1.049 115 K HN 0.067 nan 8.250 nan 0.000 0.554 116 N N 1.323 120.037 118.700 0.024 0.000 2.466 116 N HA 0.157 4.897 4.740 -0.000 0.000 0.294 116 N C -0.846 174.691 175.510 0.045 0.000 1.129 116 N CA -0.363 52.708 53.050 0.035 0.000 0.931 116 N CB 1.148 39.660 38.487 0.042 0.000 1.193 116 N HN -0.092 nan 8.380 nan 0.000 0.500 117 K N 1.063 121.492 120.400 0.049 0.000 2.138 117 K HA 0.354 4.674 4.320 -0.000 0.000 0.251 117 K C -0.122 176.524 176.600 0.077 0.000 1.015 117 K CA -0.312 56.009 56.287 0.057 0.000 0.917 117 K CB 0.651 33.182 32.500 0.050 0.000 1.021 117 K HN 0.264 nan 8.250 nan 0.000 0.485 118 R N 0.348 120.901 120.500 0.088 0.000 2.584 118 R HA 0.249 4.589 4.340 -0.000 0.000 0.276 118 R C -0.915 175.448 176.300 0.104 0.000 1.046 118 R CA -0.438 55.729 56.100 0.112 0.000 0.906 118 R CB 1.989 32.377 30.300 0.146 0.000 1.215 118 R HN 0.722 nan 8.270 nan 0.000 0.449 119 T N 1.556 116.169 114.554 0.097 0.000 3.541 119 T HA 0.135 4.485 4.350 -0.000 0.000 0.309 119 T C -0.547 174.198 174.700 0.075 0.000 0.973 119 T CA -0.498 61.653 62.100 0.086 0.000 0.993 119 T CB 0.350 69.258 68.868 0.068 0.000 1.206 119 T HN 0.436 nan 8.240 nan 0.000 0.489 120 Q N 0.000 119.854 119.800 0.089 0.000 2.315 120 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 120 Q CA 0.000 55.835 55.803 0.053 0.000 1.022 120 Q CB 0.000 28.756 28.738 0.029 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481