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 3how_1_H DATA FIRST_RESID 2 DATA SEQUENCE SNTLFDDIFQ VSEVDPGRYN KVCRIEAAST TQDQCKLTLD INVELFPVAA DATA SEQUENCE QDSLTVTIAS SLNXXXXXXX XXXXTRSWRP PQAGDRSLAD DYDYVMYGTA DATA SEQUENCE YKFEEVSKDL IAVYYSFGGL LMRLEGNYRN LNNLKQENAY LLIRR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.589 174.600 -0.018 0.000 1.055 2 S CA 0.000 58.180 58.200 -0.033 0.000 1.107 2 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 3 N N 0.846 119.540 118.700 -0.010 0.000 2.591 3 N HA 0.385 5.125 4.740 -0.000 0.000 0.263 3 N C -0.889 174.635 175.510 0.024 0.000 1.308 3 N CA -0.233 52.822 53.050 0.010 0.000 0.837 3 N CB 1.843 40.344 38.487 0.023 0.000 1.548 3 N HN -0.001 nan 8.380 nan 0.000 0.493 4 T N 0.845 115.423 114.554 0.040 0.000 2.726 4 T HA 0.375 4.725 4.350 -0.000 0.000 0.294 4 T C 1.435 176.193 174.700 0.098 0.000 1.013 4 T CA -0.007 62.132 62.100 0.065 0.000 0.996 4 T CB 0.644 69.554 68.868 0.070 0.000 1.016 4 T HN 0.336 nan 8.240 nan 0.000 0.529 5 L N -0.933 120.378 121.223 0.147 0.000 3.227 5 L HA 0.481 4.821 4.340 -0.000 0.000 0.287 5 L C -0.573 176.485 176.870 0.314 0.000 1.161 5 L CA 0.012 54.970 54.840 0.196 0.000 1.048 5 L CB 0.733 42.907 42.059 0.193 0.000 1.541 5 L HN 0.527 nan 8.230 nan 0.000 0.590 6 F N 0.104 120.124 119.950 0.116 0.000 2.672 6 F HA 0.576 5.103 4.527 -0.000 0.000 0.311 6 F C -2.083 173.808 175.800 0.151 0.000 1.113 6 F CA -0.714 57.374 58.000 0.145 0.000 0.996 6 F CB 1.689 40.777 39.000 0.147 0.000 1.286 6 F HN -0.243 nan 8.300 nan 0.000 0.441 7 D N 3.146 123.031 120.400 -0.859 0.000 2.736 7 D HA 0.463 5.103 4.640 -0.000 0.000 0.223 7 D C -2.142 173.739 176.300 -0.699 0.000 1.231 7 D CA 0.170 53.816 54.000 -0.590 0.000 0.818 7 D CB 2.652 43.339 40.800 -0.189 0.000 1.587 7 D HN 0.713 nan 8.370 nan 0.000 0.463 8 D N 0.663 120.868 120.400 -0.325 0.000 3.036 8 D HA 0.283 4.923 4.640 -0.000 0.000 0.295 8 D C -1.626 174.706 176.300 0.054 0.000 1.180 8 D CA -0.369 53.521 54.000 -0.182 0.000 0.726 8 D CB 0.541 41.171 40.800 -0.283 0.000 1.270 8 D HN 0.323 nan 8.370 nan 0.000 0.445 9 I N 1.353 121.908 120.570 -0.024 0.000 2.509 9 I HA 0.546 4.716 4.170 -0.000 0.000 0.293 9 I C -0.625 175.514 176.117 0.038 0.000 1.020 9 I CA -0.720 60.660 61.300 0.134 0.000 1.088 9 I CB 1.416 39.450 38.000 0.057 0.000 1.267 9 I HN 0.176 nan 8.210 nan 0.000 0.430 10 F N 2.599 122.587 119.950 0.063 0.000 2.618 10 F HA 0.540 5.067 4.527 -0.000 0.000 0.332 10 F C 0.008 175.842 175.800 0.057 0.000 1.061 10 F CA -0.814 57.227 58.000 0.067 0.000 0.974 10 F CB 1.236 40.285 39.000 0.083 0.000 1.310 10 F HN 0.287 nan 8.300 nan 0.000 0.491 11 Q N 1.108 121.056 119.800 0.247 0.000 2.310 11 Q HA 0.446 4.786 4.340 -0.000 0.000 0.270 11 Q C -1.450 174.636 176.000 0.143 0.000 1.025 11 Q CA -0.723 55.172 55.803 0.152 0.000 0.772 11 Q CB 2.312 31.105 28.738 0.092 0.000 1.253 11 Q HN 0.545 nan 8.270 nan 0.000 0.450 12 V N 3.289 123.273 119.914 0.115 0.000 2.441 12 V HA -0.089 4.031 4.120 -0.000 0.000 0.279 12 V C 1.506 177.641 176.094 0.068 0.000 0.990 12 V CA 0.792 63.144 62.300 0.087 0.000 1.116 12 V CB 0.311 32.173 31.823 0.065 0.000 0.977 12 V HN 0.873 nan 8.190 nan 0.000 0.470 13 S N 3.819 119.561 115.700 0.069 0.000 2.361 13 S HA -0.096 4.374 4.470 -0.000 0.000 0.214 13 S C 0.739 175.364 174.600 0.042 0.000 1.034 13 S CA 1.496 59.729 58.200 0.054 0.000 1.025 13 S CB 0.132 63.364 63.200 0.054 0.000 0.996 13 S HN 0.898 nan 8.310 nan 0.000 0.422 14 E N -0.907 119.317 120.200 0.039 0.000 2.416 14 E HA 0.570 4.920 4.350 -0.000 0.000 0.273 14 E C -2.001 174.617 176.600 0.031 0.000 0.935 14 E CA -0.849 55.569 56.400 0.031 0.000 0.784 14 E CB 2.241 31.958 29.700 0.028 0.000 1.301 14 E HN 0.238 nan 8.360 nan 0.000 0.454 15 V N 2.183 122.113 119.914 0.026 0.000 2.588 15 V HA 0.359 4.479 4.120 -0.000 0.000 0.304 15 V C -1.076 175.036 176.094 0.030 0.000 1.042 15 V CA -0.669 61.647 62.300 0.027 0.000 0.877 15 V CB 1.809 33.641 31.823 0.015 0.000 0.996 15 V HN 0.710 nan 8.190 nan 0.000 0.425 16 D N 5.934 126.359 120.400 0.042 0.000 2.787 16 D HA 0.620 5.260 4.640 -0.000 0.000 0.246 16 D C -2.803 173.540 176.300 0.072 0.000 1.150 16 D CA -1.719 52.310 54.000 0.047 0.000 0.864 16 D CB 3.435 44.261 40.800 0.044 0.000 1.481 16 D HN 0.326 nan 8.370 nan 0.000 0.509 17 P HA 0.306 nan 4.420 nan 0.000 0.205 17 P C 0.044 177.386 177.300 0.069 0.000 1.856 17 P CA -0.456 62.708 63.100 0.108 0.000 1.096 17 P CB 0.711 32.462 31.700 0.085 0.000 1.829 18 G N 2.711 111.525 108.800 0.023 0.000 2.428 18 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.290 18 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.290 18 G C 0.685 175.433 174.900 -0.253 0.000 0.996 18 G CA -0.208 44.838 45.100 -0.089 0.000 1.406 18 G HN 0.269 nan 8.290 nan 0.000 0.445 19 R N 0.760 121.166 120.500 -0.157 0.000 3.422 19 R HA -0.187 4.153 4.340 -0.000 0.000 0.267 19 R C -0.964 175.233 176.300 -0.172 0.000 1.074 19 R CA 0.952 56.945 56.100 -0.179 0.000 0.718 19 R CB -2.472 27.676 30.300 -0.252 0.000 1.157 19 R HN 0.813 nan 8.270 nan 0.000 0.440 20 Y N -0.394 119.911 120.300 0.008 0.000 2.628 20 Y HA 0.155 4.705 4.550 -0.000 0.000 0.354 20 Y C 1.132 177.036 175.900 0.008 0.000 1.061 20 Y CA -0.980 57.126 58.100 0.009 0.000 1.251 20 Y CB 0.899 39.368 38.460 0.015 0.000 1.098 20 Y HN -0.079 nan 8.280 nan 0.000 0.626 21 N N 1.415 120.222 118.700 0.178 0.000 2.310 21 N HA -0.208 4.532 4.740 -0.000 0.000 0.193 21 N C 0.618 176.162 175.510 0.057 0.000 1.001 21 N CA 1.644 54.748 53.050 0.089 0.000 0.890 21 N CB 0.108 38.635 38.487 0.066 0.000 0.972 21 N HN 0.565 nan 8.380 nan 0.000 0.445 22 K N -1.259 119.168 120.400 0.045 0.000 2.562 22 K HA 0.285 4.605 4.320 -0.000 0.000 0.201 22 K C -0.967 175.628 176.600 -0.009 0.000 1.131 22 K CA -0.024 56.266 56.287 0.006 0.000 1.059 22 K CB 1.848 34.338 32.500 -0.016 0.000 0.913 22 K HN -0.177 nan 8.250 nan 0.000 0.563 23 V N 0.870 120.787 119.914 0.005 0.000 2.932 23 V HA 0.333 4.453 4.120 -0.000 0.000 0.307 23 V C -1.294 174.846 176.094 0.077 0.000 1.147 23 V CA -0.812 61.486 62.300 -0.003 0.000 0.951 23 V CB 2.301 34.046 31.823 -0.130 0.000 1.031 23 V HN 0.181 nan 8.190 nan 0.000 0.426 24 C N 3.857 123.202 119.300 0.074 0.000 2.547 24 C HA 0.620 5.080 4.460 -0.000 0.000 0.313 24 C C 0.065 175.106 174.990 0.085 0.000 1.191 24 C CA -0.956 58.117 59.018 0.092 0.000 1.474 24 C CB 1.638 29.414 27.740 0.060 0.000 2.081 24 C HN 0.952 nan 8.230 nan 0.000 0.476 25 R N 2.498 123.057 120.500 0.097 0.000 2.265 25 R HA 0.700 5.040 4.340 -0.000 0.000 0.314 25 R C -1.049 175.286 176.300 0.059 0.000 1.053 25 R CA -0.120 56.029 56.100 0.083 0.000 0.931 25 R CB 0.413 30.773 30.300 0.099 0.000 1.024 25 R HN 0.812 nan 8.270 nan 0.000 0.457 26 I N 2.964 123.560 120.570 0.043 0.000 2.648 26 I HA 0.318 4.488 4.170 -0.000 0.000 0.304 26 I C -0.757 175.372 176.117 0.020 0.000 1.009 26 I CA -0.795 60.523 61.300 0.029 0.000 1.114 26 I CB 2.153 40.166 38.000 0.021 0.000 1.293 26 I HN 0.712 nan 8.210 nan 0.000 0.449 27 E N 4.075 124.291 120.200 0.028 0.000 2.278 27 E HA 0.729 5.079 4.350 -0.000 0.000 0.272 27 E C -1.530 175.108 176.600 0.063 0.000 0.890 27 E CA -0.514 55.907 56.400 0.035 0.000 0.770 27 E CB 2.254 31.978 29.700 0.040 0.000 1.212 27 E HN 0.614 nan 8.360 nan 0.000 0.415 28 A N 1.576 124.455 122.820 0.099 0.000 2.572 28 A HA 0.904 5.224 4.320 -0.000 0.000 0.295 28 A C -1.278 176.496 177.584 0.316 0.000 1.072 28 A CA -0.436 51.712 52.037 0.185 0.000 0.691 28 A CB 1.543 20.671 19.000 0.213 0.000 1.291 28 A HN 0.597 nan 8.150 nan 0.000 0.404 29 A N 0.208 123.183 122.820 0.258 0.000 2.281 29 A HA 0.811 5.131 4.320 -0.000 0.000 0.329 29 A C 0.480 178.102 177.584 0.064 0.000 1.122 29 A CA 0.045 52.200 52.037 0.196 0.000 0.850 29 A CB 0.865 19.919 19.000 0.091 0.000 1.207 29 A HN 1.737 nan 8.150 nan 0.000 0.495 30 S N -0.616 114.998 115.700 -0.142 0.000 2.565 30 S HA 0.341 4.811 4.470 -0.000 0.000 0.274 30 S C 0.353 174.824 174.600 -0.215 0.000 1.309 30 S CA -0.111 57.831 58.200 -0.430 0.000 1.043 30 S CB 0.247 63.205 63.200 -0.403 0.000 0.939 30 S HN 0.605 nan 8.310 nan 0.000 0.504 31 T N 5.034 119.451 114.554 -0.228 0.000 3.285 31 T HA 0.358 4.708 4.350 -0.000 0.000 0.232 31 T C 0.187 174.814 174.700 -0.121 0.000 0.973 31 T CA -0.176 61.852 62.100 -0.120 0.000 1.023 31 T CB -0.436 68.383 68.868 -0.080 0.000 1.158 31 T HN 0.762 nan 8.240 nan 0.000 0.590 32 T N -0.190 114.290 114.554 -0.125 0.000 3.414 32 T HA 0.073 4.423 4.350 -0.000 0.000 0.079 32 T C -0.668 173.981 174.700 -0.085 0.000 0.544 32 T CA -0.674 61.361 62.100 -0.109 0.000 0.560 32 T CB 0.130 68.916 68.868 -0.136 0.000 0.859 32 T HN 0.105 nan 8.240 nan 0.000 0.195 33 Q N 2.695 122.448 119.800 -0.078 0.000 2.311 33 Q HA 0.236 4.576 4.340 -0.000 0.000 0.272 33 Q C -0.436 175.559 176.000 -0.007 0.000 1.012 33 Q CA 0.399 56.189 55.803 -0.022 0.000 0.891 33 Q CB 0.346 29.120 28.738 0.060 0.000 1.201 33 Q HN 0.351 nan 8.270 nan 0.000 0.391 34 D N 3.152 123.554 120.400 0.003 0.000 2.538 34 D HA 0.009 4.648 4.640 -0.000 0.000 0.234 34 D C 0.151 176.468 176.300 0.028 0.000 1.191 34 D CA 0.334 54.339 54.000 0.009 0.000 0.828 34 D CB 0.559 41.361 40.800 0.004 0.000 0.981 34 D HN 0.604 nan 8.370 nan 0.000 0.490 35 Q N -0.785 119.044 119.800 0.049 0.000 2.404 35 Q HA 0.114 4.454 4.340 -0.000 0.000 0.262 35 Q C 0.751 176.795 176.000 0.073 0.000 0.846 35 Q CA -0.019 55.821 55.803 0.062 0.000 0.978 35 Q CB 0.763 29.556 28.738 0.091 0.000 1.156 35 Q HN 0.084 nan 8.270 nan 0.000 0.548 36 C N 3.822 123.183 119.300 0.102 0.000 2.663 36 C HA 0.165 4.625 4.460 -0.000 0.000 0.379 36 C C 0.249 175.349 174.990 0.182 0.000 1.255 36 C CA 0.071 59.176 59.018 0.145 0.000 1.503 36 C CB -1.494 26.339 27.740 0.155 0.000 2.187 36 C HN 0.170 nan 8.230 nan 0.000 0.580 37 K N 2.991 123.480 120.400 0.150 0.000 2.132 37 K HA 0.793 5.113 4.320 -0.000 0.000 0.241 37 K C -0.875 175.829 176.600 0.173 0.000 1.000 37 K CA -0.739 55.638 56.287 0.150 0.000 0.911 37 K CB 1.353 33.883 32.500 0.051 0.000 1.093 37 K HN 0.377 nan 8.250 nan 0.000 0.460 38 L N 0.133 121.424 121.223 0.114 0.000 2.513 38 L HA 0.367 4.707 4.340 -0.000 0.000 0.261 38 L C -1.672 175.176 176.870 -0.036 0.000 0.945 38 L CA 0.051 54.879 54.840 -0.020 0.000 0.848 38 L CB 2.382 44.313 42.059 -0.213 0.000 1.334 38 L HN 0.602 nan 8.230 nan 0.000 0.407 39 T N 5.370 119.889 114.554 -0.058 0.000 2.881 39 T HA 0.773 5.123 4.350 -0.000 0.000 0.291 39 T C -1.337 173.358 174.700 -0.008 0.000 0.990 39 T CA -0.293 61.797 62.100 -0.017 0.000 0.976 39 T CB 1.356 70.224 68.868 0.001 0.000 0.970 39 T HN 0.594 nan 8.240 nan 0.000 0.438 40 L N 2.829 124.053 121.223 0.002 0.000 2.526 40 L HA 0.490 4.830 4.340 -0.000 0.000 0.263 40 L C -1.449 175.437 176.870 0.026 0.000 0.943 40 L CA -0.496 54.351 54.840 0.011 0.000 0.859 40 L CB 1.877 43.892 42.059 -0.073 0.000 1.313 40 L HN 0.504 nan 8.230 nan 0.000 0.406 41 D N 4.841 125.278 120.400 0.063 0.000 2.313 41 D HA 0.592 5.232 4.640 -0.000 0.000 0.247 41 D C -0.506 175.817 176.300 0.040 0.000 1.094 41 D CA 0.323 54.363 54.000 0.067 0.000 0.925 41 D CB 2.001 42.856 40.800 0.091 0.000 1.188 41 D HN 0.388 nan 8.370 nan 0.000 0.430 42 I N 1.128 121.744 120.570 0.076 0.000 2.827 42 I HA 0.075 4.245 4.170 -0.000 0.000 0.298 42 I C -0.238 175.991 176.117 0.186 0.000 1.235 42 I CA -0.879 60.522 61.300 0.167 0.000 1.021 42 I CB 2.369 40.487 38.000 0.197 0.000 1.259 42 I HN 0.092 nan 8.210 nan 0.000 0.427 43 N N 3.832 122.696 118.700 0.274 0.000 2.482 43 N HA 0.133 4.873 4.740 -0.000 0.000 0.242 43 N C 0.284 175.859 175.510 0.108 0.000 1.100 43 N CA 0.047 53.160 53.050 0.105 0.000 0.946 43 N CB 1.115 39.600 38.487 -0.002 0.000 1.227 43 N HN 0.401 nan 8.380 nan 0.000 0.508 44 V N 2.744 122.696 119.914 0.064 0.000 3.593 44 V HA -0.037 4.083 4.120 -0.000 0.000 0.275 44 V C 1.771 177.857 176.094 -0.014 0.000 1.237 44 V CA 0.819 63.125 62.300 0.011 0.000 1.194 44 V CB -0.826 30.995 31.823 -0.003 0.000 0.949 44 V HN 0.664 nan 8.190 nan 0.000 0.467 45 E N 0.397 120.594 120.200 -0.005 0.000 2.228 45 E HA 0.089 4.439 4.350 -0.000 0.000 0.197 45 E C 1.640 178.231 176.600 -0.015 0.000 0.909 45 E CA 0.084 56.475 56.400 -0.015 0.000 0.911 45 E CB 0.233 29.921 29.700 -0.019 0.000 0.887 45 E HN 0.607 nan 8.360 nan 0.000 0.481 46 L N 0.636 121.841 121.223 -0.030 0.000 2.612 46 L HA 0.324 4.664 4.340 -0.000 0.000 0.230 46 L C -0.216 176.681 176.870 0.045 0.000 1.140 46 L CA -0.112 54.702 54.840 -0.044 0.000 0.896 46 L CB 0.104 42.079 42.059 -0.140 0.000 1.065 46 L HN 0.070 nan 8.230 nan 0.000 0.447 47 F N 0.802 120.697 119.950 -0.092 0.000 3.572 47 F HA 0.410 4.937 4.527 -0.000 0.000 0.375 47 F C -3.087 172.739 175.800 0.045 0.000 1.152 47 F CA -1.812 56.180 58.000 -0.014 0.000 1.445 47 F CB 0.743 39.758 39.000 0.025 0.000 1.917 47 F HN -0.196 nan 8.300 nan 0.000 0.797 48 P HA 0.546 nan 4.420 nan 0.000 0.272 48 P C -1.255 175.647 177.300 -0.663 0.000 1.230 48 P CA -0.262 62.605 63.100 -0.387 0.000 0.788 48 P CB 1.443 33.016 31.700 -0.211 0.000 0.949 49 V N 0.406 120.102 119.914 -0.363 0.000 2.852 49 V HA 0.641 4.761 4.120 -0.000 0.000 0.300 49 V C -0.694 175.326 176.094 -0.124 0.000 1.205 49 V CA -0.644 61.487 62.300 -0.282 0.000 0.940 49 V CB 1.908 33.599 31.823 -0.221 0.000 1.047 49 V HN 0.710 nan 8.190 nan 0.000 0.429 50 A N 3.025 125.796 122.820 -0.081 0.000 2.401 50 A HA 0.989 5.309 4.320 -0.000 0.000 0.310 50 A C 0.161 177.739 177.584 -0.011 0.000 1.075 50 A CA -0.132 51.883 52.037 -0.037 0.000 0.746 50 A CB 1.657 20.637 19.000 -0.033 0.000 1.277 50 A HN 1.867 nan 8.150 nan 0.000 0.425 51 A N 1.570 124.391 122.820 0.003 0.000 2.586 51 A HA 0.443 4.763 4.320 -0.000 0.000 0.231 51 A C 0.112 177.709 177.584 0.022 0.000 1.055 51 A CA 0.698 52.745 52.037 0.017 0.000 0.756 51 A CB -0.266 18.745 19.000 0.018 0.000 0.988 51 A HN 1.535 nan 8.150 nan 0.000 0.509 52 Q N 0.637 120.458 119.800 0.035 0.000 2.330 52 Q HA -0.089 4.251 4.340 -0.000 0.000 0.321 52 Q C -1.119 174.908 176.000 0.045 0.000 1.300 52 Q CA 1.011 56.837 55.803 0.039 0.000 0.765 52 Q CB -1.559 27.195 28.738 0.028 0.000 0.998 52 Q HN 0.907 nan 8.270 nan 0.000 0.329 53 D N 0.112 120.551 120.400 0.065 0.000 2.655 53 D HA 0.312 4.952 4.640 -0.000 0.000 0.229 53 D C -0.565 175.796 176.300 0.103 0.000 1.229 53 D CA -0.174 53.872 54.000 0.078 0.000 0.807 53 D CB 1.551 42.399 40.800 0.081 0.000 1.514 53 D HN 0.222 nan 8.370 nan 0.000 0.444 54 S N 1.388 117.149 115.700 0.102 0.000 2.543 54 S HA 0.552 5.022 4.470 -0.000 0.000 0.299 54 S C -0.244 174.440 174.600 0.141 0.000 1.125 54 S CA -0.678 57.589 58.200 0.112 0.000 1.098 54 S CB -0.184 63.063 63.200 0.078 0.000 1.063 54 S HN 0.266 nan 8.310 nan 0.000 0.493 55 L N 2.935 124.266 121.223 0.180 0.000 2.309 55 L HA 0.507 4.847 4.340 -0.000 0.000 0.282 55 L C 0.342 177.339 176.870 0.212 0.000 1.036 55 L CA -0.427 54.524 54.840 0.186 0.000 0.806 55 L CB 1.908 44.072 42.059 0.175 0.000 1.220 55 L HN 0.481 nan 8.230 nan 0.000 0.429 56 T N 2.220 116.881 114.554 0.178 0.000 2.837 56 T HA 0.555 4.905 4.350 -0.000 0.000 0.285 56 T C -0.302 174.514 174.700 0.194 0.000 0.984 56 T CA -0.433 61.785 62.100 0.196 0.000 1.049 56 T CB 1.655 70.617 68.868 0.156 0.000 0.947 56 T HN 0.204 nan 8.240 nan 0.000 0.472 57 V N 3.405 123.444 119.914 0.208 0.000 2.588 57 V HA 0.606 4.726 4.120 -0.000 0.000 0.304 57 V C 0.114 176.288 176.094 0.133 0.000 1.042 57 V CA -0.702 61.672 62.300 0.123 0.000 0.877 57 V CB 2.062 33.934 31.823 0.081 0.000 0.996 57 V HN 1.047 nan 8.190 nan 0.000 0.425 58 T N 4.053 118.634 114.554 0.045 0.000 2.724 58 T HA 0.758 5.108 4.350 -0.000 0.000 0.274 58 T C 0.172 174.929 174.700 0.095 0.000 0.984 58 T CA -0.373 61.764 62.100 0.061 0.000 1.024 58 T CB 2.245 71.099 68.868 -0.023 0.000 1.320 58 T HN 0.393 nan 8.240 nan 0.000 0.555 59 I N -0.575 120.063 120.570 0.113 0.000 2.206 59 I HA 0.571 4.741 4.170 -0.000 0.000 0.316 59 I C -0.465 175.697 176.117 0.075 0.000 0.494 59 I CA -0.495 60.877 61.300 0.121 0.000 3.197 59 I CB 0.021 38.165 38.000 0.240 0.000 1.554 59 I HN 0.888 nan 8.210 nan 0.000 0.540 60 A N 1.098 123.979 122.820 0.101 0.000 2.435 60 A HA -0.113 4.207 4.320 -0.000 0.000 0.686 60 A C 0.201 177.811 177.584 0.043 0.000 0.138 60 A CA 0.358 52.428 52.037 0.054 0.000 0.024 60 A CB -1.287 17.714 19.000 0.001 0.000 3.974 60 A HN 0.813 nan 8.150 nan 0.000 0.548 61 S N 0.471 116.182 115.700 0.019 0.000 2.519 61 S HA 0.642 5.112 4.470 -0.000 0.000 0.245 61 S C 0.187 174.722 174.600 -0.108 0.000 1.152 61 S CA 0.650 58.865 58.200 0.025 0.000 1.175 61 S CB -0.079 63.157 63.200 0.060 0.000 0.829 61 S HN 2.383 nan 8.310 nan 0.000 0.472 62 S N 0.269 115.755 115.700 -0.357 0.000 2.627 62 S HA 0.502 4.972 4.470 -0.000 0.000 0.270 62 S C -1.517 172.675 174.600 -0.681 0.000 1.147 62 S CA -0.703 57.183 58.200 -0.523 0.000 0.944 62 S CB -0.220 62.844 63.200 -0.226 0.000 1.201 62 S HN 0.379 nan 8.310 nan 0.000 0.479 63 L N 1.639 122.593 121.223 -0.448 0.000 3.524 63 L HA 0.433 4.772 4.340 -0.000 0.000 0.337 63 L C -0.435 176.345 176.870 -0.151 0.000 1.330 63 L CA -0.293 54.365 54.840 -0.303 0.000 0.966 63 L CB 0.402 42.274 42.059 -0.312 0.000 1.395 63 L HN 0.408 nan 8.230 nan 0.000 0.616 77 R N -1.179 119.422 120.500 0.169 0.000 3.973 77 R HA 0.440 4.780 4.340 -0.000 0.000 0.257 77 R C -1.270 175.123 176.300 0.154 0.000 0.883 77 R CA 0.014 56.191 56.100 0.128 0.000 0.725 77 R CB -0.456 29.900 30.300 0.093 0.000 1.834 77 R HN 0.989 nan 8.270 nan 0.000 0.421 78 S N 0.566 116.342 115.700 0.126 0.000 2.515 78 S HA 0.090 4.560 4.470 -0.000 0.000 0.285 78 S C -0.595 174.129 174.600 0.207 0.000 1.265 78 S CA -0.119 58.172 58.200 0.151 0.000 1.079 78 S CB 0.010 63.272 63.200 0.104 0.000 0.877 78 S HN 0.363 nan 8.310 nan 0.000 0.493 79 W N 6.085 127.419 121.300 0.057 0.000 2.158 79 W HA 0.336 4.996 4.660 -0.000 0.000 0.339 79 W C 0.401 176.948 176.519 0.047 0.000 1.294 79 W CA -0.360 57.024 57.345 0.065 0.000 1.231 79 W CB 0.447 29.947 29.460 0.066 0.000 1.143 79 W HN 0.640 nan 8.180 nan 0.000 0.571 80 R N 5.905 126.048 120.500 -0.595 0.000 2.832 80 R HA 0.439 4.779 4.340 -0.000 0.000 0.271 80 R C -1.888 173.604 176.300 -1.347 0.000 0.996 80 R CA -1.801 53.929 56.100 -0.617 0.000 0.977 80 R CB 1.496 31.576 30.300 -0.366 0.000 1.168 80 R HN 0.318 nan 8.270 nan 0.000 0.482 81 P HA 0.079 nan 4.420 nan 0.000 0.296 81 P C -2.003 174.994 177.300 -0.504 0.000 1.295 81 P CA -0.664 62.035 63.100 -0.668 0.000 0.754 81 P CB -0.104 31.482 31.700 -0.190 0.000 1.311 82 P HA -0.261 nan 4.420 nan 0.000 0.199 82 P C 1.335 178.551 177.300 -0.141 0.000 1.085 82 P CA 1.633 64.652 63.100 -0.134 0.000 0.924 82 P CB -0.484 31.192 31.700 -0.039 0.000 0.736 83 Q N -1.361 118.384 119.800 -0.091 0.000 2.223 83 Q HA -0.306 4.034 4.340 -0.000 0.000 0.152 83 Q C 1.034 176.995 176.000 -0.065 0.000 1.694 83 Q CA 1.703 57.460 55.803 -0.077 0.000 1.200 83 Q CB -2.218 26.461 28.738 -0.099 0.000 1.182 83 Q HN 0.328 nan 8.270 nan 0.000 0.882 84 A N 0.820 123.594 122.820 -0.075 0.000 2.223 84 A HA 0.398 4.718 4.320 -0.000 0.000 0.222 84 A C 1.662 179.225 177.584 -0.035 0.000 1.317 84 A CA 1.147 53.150 52.037 -0.056 0.000 0.985 84 A CB -0.978 17.984 19.000 -0.062 0.000 0.858 84 A HN 0.760 nan 8.150 nan 0.000 0.496 85 G N -0.117 108.664 108.800 -0.031 0.000 2.606 85 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.221 85 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.221 85 G C 0.614 175.505 174.900 -0.016 0.000 1.152 85 G CA 1.172 46.261 45.100 -0.019 0.000 0.765 85 G HN 0.544 nan 8.290 nan 0.000 0.595 86 D N -0.711 119.678 120.400 -0.020 0.000 2.440 86 D HA 0.475 5.115 4.640 -0.000 0.000 0.252 86 D C -0.413 175.874 176.300 -0.022 0.000 1.180 86 D CA -0.365 53.624 54.000 -0.017 0.000 0.894 86 D CB 1.194 41.986 40.800 -0.015 0.000 1.111 86 D HN 0.197 nan 8.370 nan 0.000 0.544 87 R N 1.135 121.622 120.500 -0.021 0.000 2.728 87 R HA 0.229 4.569 4.340 -0.000 0.000 0.274 87 R C -0.840 175.447 176.300 -0.021 0.000 1.030 87 R CA -0.506 55.579 56.100 -0.025 0.000 0.876 87 R CB 1.141 31.419 30.300 -0.035 0.000 1.259 87 R HN 0.355 nan 8.270 nan 0.000 0.468 88 S N 1.487 117.173 115.700 -0.023 0.000 2.563 88 S HA 0.248 4.718 4.470 -0.000 0.000 0.284 88 S C 0.230 174.819 174.600 -0.017 0.000 1.331 88 S CA -0.202 57.985 58.200 -0.021 0.000 1.047 88 S CB 0.096 63.278 63.200 -0.029 0.000 0.859 88 S HN 0.405 nan 8.310 nan 0.000 0.514 89 L N 0.718 121.936 121.223 -0.008 0.000 2.492 89 L HA 0.462 4.802 4.340 -0.000 0.000 0.259 89 L C 0.748 177.633 176.870 0.024 0.000 1.229 89 L CA -0.771 54.074 54.840 0.007 0.000 0.903 89 L CB 0.541 42.609 42.059 0.015 0.000 1.114 89 L HN 0.821 nan 8.230 nan 0.000 0.494 90 A N 0.422 123.251 122.820 0.014 0.000 2.277 90 A HA -0.156 4.164 4.320 -0.000 0.000 0.208 90 A C 1.826 179.497 177.584 0.145 0.000 1.202 90 A CA 1.119 53.188 52.037 0.054 0.000 0.762 90 A CB -0.462 18.534 19.000 -0.006 0.000 0.770 90 A HN 0.854 nan 8.150 nan 0.000 0.487 91 D N 0.128 120.596 120.400 0.113 0.000 2.411 91 D HA -0.164 4.476 4.640 -0.000 0.000 0.226 91 D C -0.498 175.930 176.300 0.213 0.000 0.988 91 D CA 0.575 54.666 54.000 0.151 0.000 0.938 91 D CB -0.452 40.401 40.800 0.089 0.000 0.883 91 D HN 0.281 nan 8.370 nan 0.000 0.525 92 D N 0.387 120.897 120.400 0.184 0.000 2.886 92 D HA -0.005 4.635 4.640 -0.000 0.000 0.226 92 D C -0.598 175.550 176.300 -0.254 0.000 1.117 92 D CA 0.571 54.552 54.000 -0.031 0.000 1.121 92 D CB -0.577 40.123 40.800 -0.166 0.000 1.186 92 D HN 0.382 nan 8.370 nan 0.000 0.440 93 Y N -1.293 118.995 120.300 -0.019 0.000 2.900 93 Y HA 0.203 4.753 4.550 -0.000 0.000 0.318 93 Y C 0.369 176.237 175.900 -0.053 0.000 1.457 93 Y CA -1.210 56.867 58.100 -0.038 0.000 1.082 93 Y CB 0.943 39.376 38.460 -0.045 0.000 1.419 93 Y HN -0.234 nan 8.280 nan 0.000 0.459 94 D N 0.355 120.802 120.400 0.078 0.000 2.696 94 D HA 0.160 4.800 4.640 -0.000 0.000 0.269 94 D C -1.382 174.818 176.300 -0.167 0.000 1.319 94 D CA 0.381 54.346 54.000 -0.057 0.000 0.826 94 D CB 0.843 41.589 40.800 -0.091 0.000 1.086 94 D HN 0.521 nan 8.370 nan 0.000 0.481 95 Y N 0.124 120.282 120.300 -0.236 0.000 2.165 95 Y HA 0.129 4.679 4.550 -0.000 0.000 0.314 95 Y C -2.210 173.562 175.900 -0.214 0.000 1.336 95 Y CA -0.796 57.137 58.100 -0.277 0.000 1.425 95 Y CB 0.593 38.741 38.460 -0.520 0.000 1.294 95 Y HN -0.257 nan 8.280 nan 0.000 0.394 96 V N 7.393 127.472 119.914 0.274 0.000 2.525 96 V HA 0.536 4.656 4.120 -0.000 0.000 0.299 96 V C -0.304 175.864 176.094 0.124 0.000 1.034 96 V CA -0.442 61.922 62.300 0.107 0.000 0.863 96 V CB 1.735 33.607 31.823 0.081 0.000 0.999 96 V HN 0.763 nan 8.190 nan 0.000 0.423 97 M N 4.006 123.590 119.600 -0.027 0.000 2.724 97 M HA 0.635 5.115 4.480 -0.000 0.000 0.310 97 M C -1.572 174.771 176.300 0.072 0.000 1.217 97 M CA -0.868 54.397 55.300 -0.059 0.000 0.894 97 M CB 2.663 34.978 32.600 -0.475 0.000 1.719 97 M HN 0.660 nan 8.290 nan 0.000 0.479 98 Y N 0.279 120.600 120.300 0.036 0.000 2.346 98 Y HA 0.746 5.296 4.550 -0.000 0.000 0.332 98 Y C -0.796 175.195 175.900 0.151 0.000 0.985 98 Y CA -1.162 56.883 58.100 -0.092 0.000 1.112 98 Y CB 1.378 39.577 38.460 -0.436 0.000 1.170 98 Y HN 0.719 nan 8.280 nan 0.000 0.447 99 G N 2.472 111.450 108.800 0.298 0.000 3.135 99 G HA2 0.643 4.603 3.960 -0.000 0.000 0.278 99 G HA3 0.643 4.603 3.960 -0.000 0.000 0.278 99 G C -1.414 173.323 174.900 -0.273 0.000 1.302 99 G CA -0.817 44.079 45.100 -0.340 0.000 0.880 99 G HN 0.495 nan 8.290 nan 0.000 0.574 100 T N -0.227 114.169 114.554 -0.263 0.000 2.906 100 T HA 0.650 5.000 4.350 -0.000 0.000 0.295 100 T C -0.372 174.489 174.700 0.268 0.000 1.061 100 T CA -0.006 62.098 62.100 0.007 0.000 1.000 100 T CB 1.780 70.643 68.868 -0.008 0.000 1.103 100 T HN 1.005 nan 8.240 nan 0.000 0.486 101 A N 1.708 124.772 122.820 0.406 0.000 2.279 101 A HA 0.576 4.896 4.320 -0.000 0.000 0.306 101 A C 0.391 178.179 177.584 0.339 0.000 1.300 101 A CA -0.608 51.665 52.037 0.394 0.000 0.925 101 A CB -0.325 18.948 19.000 0.455 0.000 1.152 101 A HN 1.028 nan 8.150 nan 0.000 0.544 102 Y N 1.956 122.287 120.300 0.052 0.000 2.284 102 Y HA 0.424 4.974 4.550 0.000 0.000 0.293 102 Y C 0.892 176.846 175.900 0.090 0.000 1.140 102 Y CA 0.198 58.330 58.100 0.053 0.000 1.153 102 Y CB 0.040 38.492 38.460 -0.014 0.000 1.114 102 Y HN 0.415 nan 8.280 nan 0.000 0.521 103 K N 0.264 120.519 120.400 -0.241 0.000 2.318 103 K HA 0.384 4.704 4.320 -0.000 0.000 0.249 103 K C -2.196 174.312 176.600 -0.152 0.000 0.942 103 K CA -0.959 55.286 56.287 -0.070 0.000 0.808 103 K CB 1.361 33.748 32.500 -0.188 0.000 1.189 103 K HN 0.069 nan 8.250 nan 0.000 0.428 104 F N 2.470 122.386 119.950 -0.057 0.000 2.359 104 F HA 0.281 4.808 4.527 -0.000 0.000 0.370 104 F C 0.518 176.298 175.800 -0.033 0.000 1.077 104 F CA -0.633 57.322 58.000 -0.074 0.000 1.136 104 F CB 1.199 40.148 39.000 -0.085 0.000 1.387 104 F HN 0.565 nan 8.300 nan 0.000 0.468 105 E N 1.535 121.767 120.200 0.053 0.000 2.351 105 E HA 0.274 4.624 4.350 -0.000 0.000 0.255 105 E C -0.500 176.113 176.600 0.022 0.000 1.188 105 E CA -0.214 56.224 56.400 0.064 0.000 0.940 105 E CB 0.753 30.523 29.700 0.117 0.000 1.094 105 E HN 0.521 nan 8.360 nan 0.000 0.474 106 E N 1.224 121.435 120.200 0.019 0.000 3.117 106 E HA 0.139 4.489 4.350 -0.000 0.000 0.262 106 E C -0.925 175.676 176.600 0.001 0.000 1.202 106 E CA -0.139 56.264 56.400 0.005 0.000 0.853 106 E CB 1.315 31.023 29.700 0.014 0.000 1.426 106 E HN 0.267 nan 8.360 nan 0.000 0.387 107 V N 2.129 122.036 119.914 -0.010 0.000 3.199 107 V HA -0.138 3.982 4.120 -0.000 0.000 0.327 107 V C 0.506 176.598 176.094 -0.003 0.000 1.237 107 V CA 0.781 63.077 62.300 -0.006 0.000 1.415 107 V CB -2.559 29.253 31.823 -0.018 0.000 1.084 107 V HN 0.786 nan 8.190 nan 0.000 0.416 108 S N -0.736 114.965 115.700 0.001 0.000 3.722 108 S HA -0.291 4.179 4.470 -0.000 0.000 0.687 108 S C 0.654 175.256 174.600 0.003 0.000 1.930 108 S CA 0.888 59.090 58.200 0.003 0.000 2.028 108 S CB -0.479 62.724 63.200 0.005 0.000 0.336 108 S HN 1.124 nan 8.310 nan 0.000 1.368 109 K N 0.487 120.891 120.400 0.006 0.000 7.465 109 K HA -0.354 3.966 4.320 -0.000 0.000 0.355 109 K C 0.071 176.676 176.600 0.009 0.000 0.642 109 K CA 2.454 58.745 56.287 0.008 0.000 1.228 109 K CB -1.943 30.562 32.500 0.009 0.000 0.788 109 K HN 1.580 nan 8.250 nan 0.000 0.961 110 D N 0.223 120.629 120.400 0.009 0.000 2.825 110 D HA 0.110 4.750 4.640 -0.000 0.000 0.294 110 D C -0.542 175.760 176.300 0.004 0.000 1.651 110 D CA -0.180 53.826 54.000 0.010 0.000 0.847 110 D CB -0.551 40.261 40.800 0.021 0.000 1.389 110 D HN 0.255 nan 8.370 nan 0.000 0.426 111 L N 1.954 123.174 121.223 -0.005 0.000 2.314 111 L HA 0.465 4.805 4.340 -0.000 0.000 0.275 111 L C 0.257 177.099 176.870 -0.046 0.000 1.068 111 L CA -0.477 54.351 54.840 -0.020 0.000 0.894 111 L CB 1.098 43.150 42.059 -0.011 0.000 1.275 111 L HN 0.095 nan 8.230 nan 0.000 0.432 112 I N 2.363 122.890 120.570 -0.071 0.000 2.713 112 I HA 0.593 4.763 4.170 -0.000 0.000 0.300 112 I C 0.127 176.141 176.117 -0.173 0.000 1.009 112 I CA -0.199 61.045 61.300 -0.095 0.000 1.305 112 I CB 1.409 39.364 38.000 -0.076 0.000 1.430 112 I HN 0.589 nan 8.210 nan 0.000 0.546 113 A N 6.286 128.973 122.820 -0.222 0.000 2.427 113 A HA 0.632 4.952 4.320 -0.000 0.000 0.298 113 A C -1.180 176.074 177.584 -0.551 0.000 1.036 113 A CA -0.508 51.300 52.037 -0.381 0.000 0.701 113 A CB 1.496 20.271 19.000 -0.374 0.000 1.250 113 A HN 0.564 nan 8.150 nan 0.000 0.412 114 V N -0.207 119.255 119.914 -0.753 0.000 2.628 114 V HA 0.834 4.954 4.120 -0.000 0.000 0.306 114 V C -1.152 174.290 176.094 -1.087 0.000 1.045 114 V CA -0.934 60.741 62.300 -1.042 0.000 0.905 114 V CB 1.055 32.093 31.823 -1.309 0.000 0.997 114 V HN 0.692 nan 8.190 nan 0.000 0.436 115 Y N 2.987 122.697 120.300 -0.982 0.000 2.342 115 Y HA 0.684 5.234 4.550 -0.000 0.000 0.334 115 Y C -0.332 175.079 175.900 -0.815 0.000 1.067 115 Y CA -0.479 57.078 58.100 -0.906 0.000 1.128 115 Y CB 1.689 39.361 38.460 -1.313 0.000 1.200 115 Y HN 0.678 nan 8.280 nan 0.000 0.464 116 Y N 0.785 120.993 120.300 -0.153 0.000 2.425 116 Y HA 0.481 5.031 4.550 -0.000 0.000 0.344 116 Y C -0.179 175.677 175.900 -0.075 0.000 0.969 116 Y CA -0.936 57.083 58.100 -0.137 0.000 1.052 116 Y CB 2.407 40.715 38.460 -0.252 0.000 1.215 116 Y HN 0.509 nan 8.280 nan 0.000 0.451 117 S N 3.270 118.926 115.700 -0.073 0.000 2.521 117 S HA 0.624 5.094 4.470 -0.000 0.000 0.295 117 S C -1.516 172.732 174.600 -0.587 0.000 1.098 117 S CA -0.522 57.553 58.200 -0.209 0.000 0.999 117 S CB 0.412 63.508 63.200 -0.174 0.000 1.034 117 S HN 0.480 nan 8.310 nan 0.000 0.483 118 F N 2.923 122.880 119.950 0.013 0.000 2.363 118 F HA 0.444 4.971 4.527 -0.000 0.000 0.366 118 F C 1.297 177.054 175.800 -0.071 0.000 1.083 118 F CA -0.536 57.437 58.000 -0.044 0.000 1.176 118 F CB 0.973 39.958 39.000 -0.025 0.000 1.432 118 F HN 0.884 nan 8.300 nan 0.000 0.482 119 G N 1.402 110.183 108.800 -0.033 0.000 2.412 119 G HA2 0.073 4.033 3.960 -0.000 0.000 0.297 119 G HA3 0.073 4.033 3.960 -0.000 0.000 0.297 119 G C 1.033 175.914 174.900 -0.031 0.000 0.965 119 G CA 0.738 45.802 45.100 -0.060 0.000 1.134 119 G HN 1.517 nan 8.290 nan 0.000 0.511 120 G N -1.044 107.735 108.800 -0.035 0.000 2.784 120 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.204 120 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.204 120 G C 0.560 175.479 174.900 0.031 0.000 1.300 120 G CA -0.126 44.960 45.100 -0.023 0.000 0.863 120 G HN 1.258 nan 8.290 nan 0.000 0.541 121 L N 2.623 123.902 121.223 0.093 0.000 2.477 121 L HA 0.459 4.799 4.340 -0.000 0.000 0.272 121 L C 0.774 177.813 176.870 0.281 0.000 1.157 121 L CA -0.067 54.871 54.840 0.163 0.000 0.889 121 L CB 0.463 42.624 42.059 0.171 0.000 1.158 121 L HN 0.261 nan 8.230 nan 0.000 0.473 122 L N 4.406 125.769 121.223 0.234 0.000 2.358 122 L HA 0.685 5.025 4.340 -0.000 0.000 0.268 122 L C -0.064 176.986 176.870 0.300 0.000 1.032 122 L CA -0.493 54.514 54.840 0.277 0.000 0.805 122 L CB 1.789 43.997 42.059 0.248 0.000 1.253 122 L HN 0.643 nan 8.230 nan 0.000 0.452 123 M N 1.818 121.594 119.600 0.294 0.000 2.465 123 M HA 0.450 4.930 4.480 -0.000 0.000 0.284 123 M C -1.925 174.384 176.300 0.016 0.000 1.212 123 M CA -0.631 54.787 55.300 0.196 0.000 0.910 123 M CB 2.652 35.457 32.600 0.342 0.000 1.725 123 M HN 0.500 nan 8.290 nan 0.000 0.477 124 R N 4.017 124.446 120.500 -0.119 0.000 2.500 124 R HA 0.548 4.888 4.340 -0.000 0.000 0.299 124 R C -2.459 173.640 176.300 -0.334 0.000 1.038 124 R CA -0.423 55.444 56.100 -0.389 0.000 0.903 124 R CB 1.478 31.578 30.300 -0.334 0.000 1.177 124 R HN 0.807 nan 8.270 nan 0.000 0.455 125 L N 1.972 122.938 121.223 -0.428 0.000 2.331 125 L HA 0.636 4.976 4.340 -0.000 0.000 0.268 125 L C -0.421 176.251 176.870 -0.330 0.000 1.015 125 L CA -0.223 54.420 54.840 -0.328 0.000 0.807 125 L CB 1.569 43.395 42.059 -0.389 0.000 1.293 125 L HN 0.738 nan 8.230 nan 0.000 0.451 126 E N -0.212 119.857 120.200 -0.218 0.000 2.412 126 E HA 0.614 4.964 4.350 -0.000 0.000 0.279 126 E C -0.728 175.797 176.600 -0.124 0.000 0.984 126 E CA 0.040 56.334 56.400 -0.177 0.000 0.788 126 E CB 1.850 31.485 29.700 -0.107 0.000 1.277 126 E HN 0.802 nan 8.360 nan 0.000 0.455 127 G N 2.179 110.905 108.800 -0.122 0.000 2.152 127 G HA2 0.010 3.970 3.960 -0.000 0.000 0.058 127 G HA3 0.010 3.970 3.960 -0.000 0.000 0.058 127 G C -0.887 173.939 174.900 -0.122 0.000 0.966 127 G CA -0.129 44.939 45.100 -0.054 0.000 1.149 127 G HN 0.727 nan 8.290 nan 0.000 0.402 128 N N -1.051 117.428 118.700 -0.369 0.000 4.474 128 N HA 0.053 4.793 4.740 -0.000 0.000 0.116 128 N C -0.422 175.060 175.510 -0.047 0.000 1.143 128 N CA 0.635 53.553 53.050 -0.220 0.000 1.918 128 N CB -0.715 37.757 38.487 -0.026 0.000 1.572 128 N HN 1.253 nan 8.380 nan 0.000 0.821 129 Y N -0.686 119.644 120.300 0.049 0.000 2.978 129 Y HA 0.393 4.943 4.550 -0.000 0.000 0.304 129 Y C 0.212 176.163 175.900 0.084 0.000 0.957 129 Y CA -0.593 57.545 58.100 0.064 0.000 1.204 129 Y CB -0.178 38.326 38.460 0.073 0.000 1.428 129 Y HN 0.010 nan 8.280 nan 0.000 0.584 130 R N 1.959 122.410 120.500 -0.083 0.000 3.782 130 R HA 0.295 4.635 4.340 -0.000 0.000 0.291 130 R C 0.565 176.877 176.300 0.021 0.000 1.539 130 R CA -0.094 56.023 56.100 0.029 0.000 1.345 130 R CB -0.804 29.480 30.300 -0.027 0.000 1.408 130 R HN 0.368 nan 8.270 nan 0.000 0.654 131 N N 0.319 119.043 118.700 0.040 0.000 2.106 131 N HA -0.105 4.635 4.740 -0.000 0.000 0.188 131 N C 0.881 176.416 175.510 0.043 0.000 1.029 131 N CA 1.177 54.248 53.050 0.035 0.000 0.848 131 N CB 0.175 38.689 38.487 0.045 0.000 1.007 131 N HN 0.298 nan 8.380 nan 0.000 0.423 132 L N 0.564 121.822 121.223 0.058 0.000 2.653 132 L HA 0.195 4.535 4.340 -0.000 0.000 0.231 132 L C 1.056 177.968 176.870 0.069 0.000 1.153 132 L CA -0.124 54.749 54.840 0.054 0.000 0.933 132 L CB -0.016 42.074 42.059 0.053 0.000 1.175 132 L HN 0.056 nan 8.230 nan 0.000 0.473 133 N N -0.496 118.255 118.700 0.085 0.000 2.830 133 N HA 0.018 4.758 4.740 -0.000 0.000 0.232 133 N C 0.653 176.235 175.510 0.119 0.000 1.062 133 N CA 0.068 53.184 53.050 0.110 0.000 1.204 133 N CB -0.070 38.505 38.487 0.147 0.000 1.589 133 N HN 0.055 nan 8.380 nan 0.000 0.604 134 N N 2.825 121.598 118.700 0.122 0.000 2.453 134 N HA -0.029 4.711 4.740 -0.000 0.000 0.302 134 N C -0.364 175.274 175.510 0.213 0.000 1.241 134 N CA 0.178 53.325 53.050 0.160 0.000 1.129 134 N CB -0.724 37.813 38.487 0.083 0.000 1.482 134 N HN 0.239 nan 8.380 nan 0.000 0.494 135 L N 1.929 123.256 121.223 0.174 0.000 2.482 135 L HA -0.026 4.314 4.340 -0.000 0.000 0.273 135 L C 1.707 178.689 176.870 0.187 0.000 1.228 135 L CA 0.278 55.184 54.840 0.110 0.000 0.827 135 L CB 0.576 42.690 42.059 0.092 0.000 1.099 135 L HN 0.238 nan 8.230 nan 0.000 0.494 136 K N 0.816 121.179 120.400 -0.062 0.000 2.487 136 K HA -0.003 4.317 4.320 -0.000 0.000 0.192 136 K C 0.136 176.836 176.600 0.167 0.000 1.027 136 K CA -0.058 56.168 56.287 -0.101 0.000 1.054 136 K CB -0.107 31.943 32.500 -0.750 0.000 0.824 136 K HN 0.553 nan 8.250 nan 0.000 0.510 137 Q N 1.128 121.024 119.800 0.161 0.000 2.469 137 Q HA -0.060 4.280 4.340 -0.000 0.000 0.279 137 Q C 0.603 176.738 176.000 0.224 0.000 1.097 137 Q CA 0.139 56.040 55.803 0.163 0.000 0.951 137 Q CB 0.576 29.398 28.738 0.140 0.000 1.297 137 Q HN 0.040 nan 8.270 nan 0.000 0.465 138 E N 1.311 121.619 120.200 0.179 0.000 2.150 138 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 138 E C 0.053 176.799 176.600 0.243 0.000 0.985 138 E CA 0.261 56.768 56.400 0.178 0.000 0.814 138 E CB 0.167 29.942 29.700 0.125 0.000 0.752 138 E HN 0.536 nan 8.360 nan 0.000 0.466 139 N N 0.314 119.159 118.700 0.241 0.000 2.237 139 N HA 0.055 4.795 4.740 -0.000 0.000 0.222 139 N C -0.385 175.234 175.510 0.181 0.000 1.311 139 N CA 1.454 54.646 53.050 0.237 0.000 0.880 139 N CB 0.628 39.219 38.487 0.173 0.000 1.106 139 N HN 0.158 nan 8.380 nan 0.000 0.435 140 A N 1.079 123.946 122.820 0.079 0.000 0.709 140 A HA 0.100 4.420 4.320 -0.000 0.000 0.220 140 A C -1.882 175.677 177.584 -0.041 0.000 0.369 140 A CA -0.692 51.334 52.037 -0.018 0.000 0.505 140 A CB -1.468 17.337 19.000 -0.324 0.000 0.902 140 A HN 0.441 nan 8.150 nan 0.000 0.367 141 Y N 1.256 121.458 120.300 -0.164 0.000 2.330 141 Y HA 0.685 5.234 4.550 -0.000 0.000 0.336 141 Y C 0.302 176.140 175.900 -0.102 0.000 1.036 141 Y CA -0.822 57.199 58.100 -0.133 0.000 1.125 141 Y CB 1.742 40.082 38.460 -0.200 0.000 1.194 141 Y HN 0.747 nan 8.280 nan 0.000 0.469 142 L N 4.528 125.755 121.223 0.007 0.000 2.317 142 L HA 0.705 5.045 4.340 -0.000 0.000 0.281 142 L C -1.555 175.160 176.870 -0.257 0.000 1.024 142 L CA -0.510 54.243 54.840 -0.145 0.000 0.810 142 L CB 0.986 42.857 42.059 -0.312 0.000 1.240 142 L HN 0.475 nan 8.230 nan 0.000 0.427 143 L N 5.741 126.742 121.223 -0.370 0.000 2.388 143 L HA 0.662 5.002 4.340 -0.000 0.000 0.264 143 L C -0.949 175.640 176.870 -0.468 0.000 0.998 143 L CA -0.294 54.180 54.840 -0.610 0.000 0.817 143 L CB 1.942 43.200 42.059 -1.335 0.000 1.338 143 L HN 0.375 nan 8.230 nan 0.000 0.414 144 I N 2.115 122.532 120.570 -0.255 0.000 2.586 144 I HA 0.523 4.693 4.170 -0.000 0.000 0.288 144 I C -0.775 175.396 176.117 0.090 0.000 1.147 144 I CA -0.654 60.611 61.300 -0.057 0.000 1.047 144 I CB 1.938 39.780 38.000 -0.264 0.000 1.244 144 I HN 0.689 nan 8.210 nan 0.000 0.429 145 R N 5.473 126.106 120.500 0.222 0.000 2.711 145 R HA 0.936 5.276 4.340 -0.000 0.000 0.284 145 R C -0.326 176.028 176.300 0.090 0.000 0.968 145 R CA -0.838 55.325 56.100 0.104 0.000 0.924 145 R CB 2.560 32.855 30.300 -0.009 0.000 1.162 145 R HN 0.716 nan 8.270 nan 0.000 0.465 146 R N 0.000 120.558 120.500 0.096 0.000 2.786 146 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 146 R CA 0.000 56.185 56.100 0.143 0.000 0.921 146 R CB 0.000 30.363 30.300 0.106 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535