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 2dxb_1_G DATA FIRST_RESID 7 DATA SEQUENCE KPVWDRTHHA KMATGIGDPQ CFKGMAGKSK FNVGDRVRIK DLPDLFYTRT DATA SEQUENCE MTYTRGATGT IVRLVYESPA AEDEAFGNEE NVEWFYSIVF AQKDLWPEYS DATA SEQUENCE DTFANDTLET EIPERYLEKA 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.570 176.600 -0.049 0.000 0.988 7 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 7 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 8 P HA 0.081 nan 4.420 nan 0.000 0.265 8 P C -1.133 176.021 177.300 -0.244 0.000 1.193 8 P CA 0.113 63.086 63.100 -0.211 0.000 0.765 8 P CB 0.731 32.304 31.700 -0.211 0.000 0.823 9 V N 3.826 123.528 119.914 -0.354 0.000 2.448 9 V HA 0.318 4.437 4.120 -0.001 0.000 0.295 9 V C -0.728 175.145 176.094 -0.368 0.000 1.025 9 V CA -0.579 61.587 62.300 -0.224 0.000 0.859 9 V CB 1.072 32.833 31.823 -0.104 0.000 0.988 9 V HN 0.571 nan 8.190 nan 0.000 0.431 10 W N 2.295 123.597 121.300 0.005 0.000 2.433 10 W HA 0.415 5.075 4.660 -0.001 0.000 0.315 10 W C 0.336 176.864 176.519 0.016 0.000 1.087 10 W CA -0.604 56.745 57.345 0.007 0.000 1.205 10 W CB 0.662 30.125 29.460 0.004 0.000 1.288 10 W HN 0.453 nan 8.180 nan 0.000 0.504 11 D N 3.293 123.815 120.400 0.204 0.000 2.383 11 D HA 0.068 4.708 4.640 -0.001 0.000 0.245 11 D C 0.849 177.262 176.300 0.188 0.000 1.263 11 D CA 0.177 54.270 54.000 0.154 0.000 0.936 11 D CB 0.595 41.464 40.800 0.115 0.000 1.053 11 D HN 0.442 nan 8.370 nan 0.000 0.507 12 R N 1.348 121.942 120.500 0.157 0.000 2.310 12 R HA 0.012 4.352 4.340 -0.001 0.000 0.202 12 R C 1.523 177.893 176.300 0.116 0.000 0.933 12 R CA 0.577 56.755 56.100 0.131 0.000 1.054 12 R CB 0.392 30.750 30.300 0.098 0.000 0.985 12 R HN 0.413 nan 8.270 nan 0.000 0.489 13 T N -3.608 111.018 114.554 0.121 0.000 3.001 13 T HA -0.011 4.338 4.350 -0.001 0.000 0.251 13 T C 1.639 176.394 174.700 0.092 0.000 1.040 13 T CA -0.082 62.070 62.100 0.087 0.000 0.985 13 T CB -0.043 68.859 68.868 0.056 0.000 1.011 13 T HN 0.201 nan 8.240 nan 0.000 0.509 14 H N 1.264 120.375 119.070 0.069 0.000 2.319 14 H HA -0.228 4.327 4.556 -0.001 0.000 0.297 14 H C 2.215 177.583 175.328 0.067 0.000 1.097 14 H CA 2.463 58.551 56.048 0.065 0.000 1.285 14 H CB -0.478 29.336 29.762 0.088 0.000 1.368 14 H HN 0.575 nan 8.280 nan 0.000 0.495 15 H N 0.386 119.458 119.070 0.005 0.000 2.319 15 H HA -0.055 4.500 4.556 -0.001 0.000 0.299 15 H C 2.319 177.563 175.328 -0.139 0.000 1.092 15 H CA 2.333 58.343 56.048 -0.064 0.000 1.302 15 H CB -0.481 29.311 29.762 0.050 0.000 1.373 15 H HN 0.443 nan 8.280 nan 0.000 0.497 16 A N 0.820 123.574 122.820 -0.110 0.000 1.902 16 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 16 A C 2.270 179.732 177.584 -0.204 0.000 1.181 16 A CA 1.832 53.773 52.037 -0.159 0.000 0.623 16 A CB -0.407 18.567 19.000 -0.044 0.000 0.818 16 A HN 0.512 nan 8.150 nan 0.000 0.443 17 K N -1.123 119.167 120.400 -0.182 0.000 2.147 17 K HA -0.104 4.215 4.320 -0.001 0.000 0.205 17 K C 2.105 178.559 176.600 -0.244 0.000 1.049 17 K CA 1.645 57.826 56.287 -0.176 0.000 0.936 17 K CB -0.234 32.185 32.500 -0.137 0.000 0.722 17 K HN 0.679 nan 8.250 nan 0.000 0.446 18 M N -0.369 119.009 119.600 -0.370 0.000 2.287 18 M HA 0.006 4.486 4.480 -0.001 0.000 0.266 18 M C 1.796 177.858 176.300 -0.397 0.000 1.079 18 M CA 1.346 56.407 55.300 -0.398 0.000 1.146 18 M CB 0.226 32.510 32.600 -0.527 0.000 1.374 18 M HN 0.088 nan 8.290 nan 0.000 0.435 19 A N -0.340 122.196 122.820 -0.473 0.000 2.197 19 A HA 0.200 4.519 4.320 -0.001 0.000 0.210 19 A C 0.877 178.292 177.584 -0.280 0.000 1.180 19 A CA 0.140 51.918 52.037 -0.432 0.000 0.846 19 A CB -0.497 18.138 19.000 -0.607 0.000 0.884 19 A HN 0.417 nan 8.150 nan 0.000 0.487 20 T N 0.669 115.083 114.554 -0.235 0.000 2.905 20 T HA 0.362 4.711 4.350 -0.001 0.000 0.299 20 T C 1.491 176.114 174.700 -0.128 0.000 1.024 20 T CA 1.330 63.338 62.100 -0.153 0.000 1.151 20 T CB 0.431 69.227 68.868 -0.121 0.000 0.987 20 T HN 1.361 nan 8.240 nan 0.000 0.535 21 G N 2.638 111.378 108.800 -0.101 0.000 2.257 21 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.267 21 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.267 21 G C 0.794 175.640 174.900 -0.090 0.000 0.984 21 G CA 0.419 45.470 45.100 -0.083 0.000 0.626 21 G HN 0.625 nan 8.290 nan 0.000 0.540 22 I N 0.167 120.665 120.570 -0.120 0.000 3.366 22 I HA 0.465 4.634 4.170 -0.001 0.000 0.267 22 I C 1.675 177.715 176.117 -0.129 0.000 1.149 22 I CA 1.851 63.075 61.300 -0.127 0.000 1.436 22 I CB -1.144 36.757 38.000 -0.166 0.000 1.379 22 I HN 1.446 nan 8.210 nan 0.000 0.460 23 G N 1.683 110.388 108.800 -0.159 0.000 2.612 23 G HA2 -0.082 3.877 3.960 -0.001 0.000 0.686 23 G HA3 -0.082 3.877 3.960 -0.001 0.000 0.686 23 G C -1.389 173.406 174.900 -0.176 0.000 1.274 23 G CA -0.483 44.533 45.100 -0.139 0.000 0.849 23 G HN 0.269 nan 8.290 nan 0.000 0.595 24 D N 0.105 120.432 120.400 -0.122 0.000 2.629 24 D HA 0.640 5.279 4.640 -0.001 0.000 0.250 24 D C -0.893 175.333 176.300 -0.123 0.000 1.126 24 D CA -1.668 52.278 54.000 -0.090 0.000 0.852 24 D CB 1.967 42.793 40.800 0.045 0.000 1.335 24 D HN 0.232 nan 8.370 nan 0.000 0.518 25 P HA 0.066 nan 4.420 nan 0.000 0.255 25 P C 0.524 177.800 177.300 -0.040 0.000 1.301 25 P CA 0.154 63.230 63.100 -0.041 0.000 0.817 25 P CB 0.686 32.216 31.700 -0.285 0.000 1.259 26 Q N 0.250 119.983 119.800 -0.112 0.000 2.181 26 Q HA -0.147 4.192 4.340 -0.001 0.000 0.205 26 Q C 2.272 178.175 176.000 -0.161 0.000 0.980 26 Q CA 2.082 57.826 55.803 -0.097 0.000 0.862 26 Q CB -1.367 27.316 28.738 -0.092 0.000 0.905 26 Q HN 0.537 nan 8.270 nan 0.000 0.429 27 C N -1.276 117.830 119.300 -0.324 0.000 2.443 27 C HA 0.016 4.475 4.460 -0.001 0.000 0.290 27 C C 1.463 176.140 174.990 -0.522 0.000 1.476 27 C CA -0.252 58.483 59.018 -0.472 0.000 1.772 27 C CB -1.434 25.905 27.740 -0.668 0.000 1.714 27 C HN 0.249 nan 8.230 nan 0.000 0.562 28 F N 0.607 120.511 119.950 -0.076 0.000 2.678 28 F HA 0.348 4.874 4.527 -0.001 0.000 0.305 28 F C 1.278 177.017 175.800 -0.102 0.000 1.090 28 F CA -0.702 57.255 58.000 -0.073 0.000 1.272 28 F CB -0.370 38.586 39.000 -0.073 0.000 1.060 28 F HN 0.066 nan 8.300 nan 0.000 0.576 29 K N 0.649 121.064 120.400 0.025 0.000 2.511 29 K HA 0.208 4.528 4.320 -0.001 0.000 0.280 29 K C 1.407 177.998 176.600 -0.015 0.000 1.008 29 K CA 1.228 57.505 56.287 -0.017 0.000 1.050 29 K CB 0.017 32.514 32.500 -0.006 0.000 0.889 29 K HN 0.462 nan 8.250 nan 0.000 0.484 30 G N 3.813 112.586 108.800 -0.045 0.000 2.234 30 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.260 30 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.260 30 G C 0.775 175.674 174.900 -0.001 0.000 0.987 30 G CA 0.597 45.701 45.100 0.007 0.000 0.625 30 G HN 0.664 nan 8.290 nan 0.000 0.532 31 M N 0.537 120.127 119.600 -0.017 0.000 2.557 31 M HA 0.281 4.761 4.480 -0.001 0.000 0.259 31 M C 2.624 178.910 176.300 -0.023 0.000 1.086 31 M CA 1.390 56.697 55.300 0.012 0.000 1.096 31 M CB 0.024 32.670 32.600 0.076 0.000 1.424 31 M HN 0.482 nan 8.290 nan 0.000 0.488 32 A N 0.262 123.006 122.820 -0.126 0.000 2.081 32 A HA 0.467 4.786 4.320 -0.001 0.000 0.214 32 A C 1.413 179.041 177.584 0.073 0.000 1.158 32 A CA 0.877 52.842 52.037 -0.120 0.000 0.724 32 A CB -0.394 18.311 19.000 -0.493 0.000 0.826 32 A HN 0.535 nan 8.150 nan 0.000 0.463 33 G N -0.266 108.613 108.800 0.132 0.000 2.527 33 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.227 33 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.227 33 G C -0.014 175.116 174.900 0.382 0.000 1.291 33 G CA 0.011 45.236 45.100 0.207 0.000 0.904 33 G HN 0.735 nan 8.290 nan 0.000 0.577 34 K N 0.791 121.342 120.400 0.252 0.000 2.350 34 K HA 0.492 4.812 4.320 -0.001 0.000 0.279 34 K C 1.111 177.821 176.600 0.184 0.000 1.027 34 K CA 0.406 56.806 56.287 0.189 0.000 0.969 34 K CB 0.305 32.850 32.500 0.076 0.000 0.954 34 K HN 1.115 nan 8.250 nan 0.000 0.474 35 S N 3.065 118.725 115.700 -0.066 0.000 2.564 35 S HA 0.062 4.532 4.470 -0.001 0.000 0.278 35 S C 0.862 175.405 174.600 -0.094 0.000 1.333 35 S CA -0.451 57.602 58.200 -0.245 0.000 1.048 35 S CB 1.588 64.301 63.200 -0.811 0.000 0.900 35 S HN 0.848 nan 8.310 nan 0.000 0.505 36 K N 1.070 121.438 120.400 -0.053 0.000 2.296 36 K HA 0.141 4.460 4.320 -0.001 0.000 0.200 36 K C -0.732 175.436 176.600 -0.721 0.000 1.048 36 K CA 0.606 56.650 56.287 -0.405 0.000 0.966 36 K CB 0.024 32.198 32.500 -0.543 0.000 0.754 36 K HN 0.672 nan 8.250 nan 0.000 0.466 37 F N -0.656 119.278 119.950 -0.026 0.000 2.631 37 F HA 0.398 4.925 4.527 -0.001 0.000 0.328 37 F C -0.494 175.280 175.800 -0.044 0.000 1.067 37 F CA -1.085 56.834 58.000 -0.135 0.000 0.969 37 F CB 1.732 40.473 39.000 -0.432 0.000 1.332 37 F HN -0.179 nan 8.300 nan 0.000 0.490 38 N N -1.414 117.367 118.700 0.135 0.000 2.647 38 N HA 0.541 5.280 4.740 -0.001 0.000 0.266 38 N C -1.785 173.747 175.510 0.037 0.000 1.373 38 N CA -0.910 52.175 53.050 0.059 0.000 0.807 38 N CB 1.983 40.467 38.487 -0.005 0.000 1.513 38 N HN 0.210 nan 8.380 nan 0.000 0.505 39 V N 1.245 121.170 119.914 0.018 0.000 2.584 39 V HA 0.192 4.311 4.120 -0.001 0.000 0.303 39 V C 1.447 177.531 176.094 -0.016 0.000 1.035 39 V CA 1.979 64.280 62.300 0.002 0.000 1.172 39 V CB -0.102 31.719 31.823 -0.004 0.000 0.896 39 V HN 1.064 nan 8.190 nan 0.000 0.486 40 G N 3.865 112.644 108.800 -0.035 0.000 2.254 40 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.225 40 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.225 40 G C -0.057 174.811 174.900 -0.054 0.000 1.003 40 G CA -0.027 45.048 45.100 -0.042 0.000 0.622 40 G HN 0.669 nan 8.290 nan 0.000 0.507 41 D N 1.482 121.849 120.400 -0.055 0.000 2.424 41 D HA 0.417 5.056 4.640 -0.001 0.000 0.244 41 D C 0.814 177.035 176.300 -0.132 0.000 1.134 41 D CA 0.169 54.131 54.000 -0.063 0.000 0.881 41 D CB 0.513 41.305 40.800 -0.013 0.000 1.191 41 D HN 0.156 nan 8.370 nan 0.000 0.445 42 R N 1.369 121.800 120.500 -0.115 0.000 2.254 42 R HA 0.399 4.738 4.340 -0.001 0.000 0.318 42 R C -0.322 175.865 176.300 -0.189 0.000 1.031 42 R CA -0.626 55.388 56.100 -0.144 0.000 0.905 42 R CB 0.907 31.151 30.300 -0.092 0.000 1.050 42 R HN 0.302 nan 8.270 nan 0.000 0.456 43 V N 0.056 119.813 119.914 -0.262 0.000 2.962 43 V HA 0.669 4.788 4.120 -0.001 0.000 0.313 43 V C -0.235 175.738 176.094 -0.202 0.000 1.099 43 V CA -1.286 60.822 62.300 -0.319 0.000 0.971 43 V CB 2.587 34.050 31.823 -0.600 0.000 1.028 43 V HN 0.717 nan 8.190 nan 0.000 0.430 44 R N 2.385 122.794 120.500 -0.153 0.000 2.589 44 R HA 0.664 5.004 4.340 -0.001 0.000 0.293 44 R C -1.097 175.171 176.300 -0.053 0.000 0.963 44 R CA -0.929 55.133 56.100 -0.064 0.000 0.905 44 R CB 1.616 31.890 30.300 -0.043 0.000 1.144 44 R HN 0.774 nan 8.270 nan 0.000 0.459 45 I N 4.386 124.957 120.570 0.002 0.000 2.337 45 I HA 0.162 4.332 4.170 -0.001 0.000 0.291 45 I C 0.228 176.360 176.117 0.025 0.000 1.046 45 I CA -0.278 61.032 61.300 0.017 0.000 1.324 45 I CB 0.776 38.781 38.000 0.008 0.000 1.409 45 I HN 0.539 nan 8.210 nan 0.000 0.494 46 K N 4.061 124.498 120.400 0.061 0.000 2.382 46 K HA 0.021 4.340 4.320 -0.001 0.000 0.275 46 K C 0.141 176.791 176.600 0.083 0.000 1.009 46 K CA -0.228 56.088 56.287 0.048 0.000 0.970 46 K CB 0.686 33.197 32.500 0.019 0.000 0.934 46 K HN 0.345 nan 8.250 nan 0.000 0.479 47 D N 3.971 124.391 120.400 0.033 0.000 2.845 47 D HA 0.086 4.725 4.640 -0.001 0.000 0.235 47 D C -0.306 176.011 176.300 0.028 0.000 1.158 47 D CA -0.179 53.840 54.000 0.033 0.000 0.990 47 D CB -0.341 40.459 40.800 0.001 0.000 1.094 47 D HN 0.318 nan 8.370 nan 0.000 0.486 48 L N 1.267 122.519 121.223 0.049 0.000 2.483 48 L HA 0.220 4.559 4.340 -0.001 0.000 0.275 48 L C -1.513 175.363 176.870 0.010 0.000 1.220 48 L CA -1.603 53.224 54.840 -0.022 0.000 0.833 48 L CB -0.203 41.753 42.059 -0.172 0.000 1.102 48 L HN 0.124 nan 8.230 nan 0.000 0.490 49 P HA -0.020 nan 4.420 nan 0.000 0.265 49 P C -0.512 176.785 177.300 -0.005 0.000 1.193 49 P CA 0.023 63.103 63.100 -0.033 0.000 0.765 49 P CB 0.391 32.052 31.700 -0.065 0.000 0.823 50 D N 2.117 122.512 120.400 -0.008 0.000 2.395 50 D HA 0.037 4.676 4.640 -0.001 0.000 0.213 50 D C 0.510 176.812 176.300 0.003 0.000 1.110 50 D CA -0.268 53.744 54.000 0.020 0.000 0.835 50 D CB -0.376 40.435 40.800 0.018 0.000 0.965 50 D HN 0.124 nan 8.370 nan 0.000 0.505 51 L N 1.168 122.328 121.223 -0.105 0.000 2.678 51 L HA -0.064 4.275 4.340 -0.001 0.000 0.285 51 L C 0.306 177.076 176.870 -0.167 0.000 1.233 51 L CA 0.781 55.439 54.840 -0.303 0.000 0.920 51 L CB -0.656 41.050 42.059 -0.589 0.000 1.176 51 L HN 0.043 nan 8.230 nan 0.000 0.495 52 F N 2.066 122.103 119.950 0.145 0.000 2.563 52 F HA -0.328 4.199 4.527 -0.001 0.000 0.667 52 F C 0.053 176.101 175.800 0.414 0.000 0.490 52 F CA 1.801 59.944 58.000 0.237 0.000 0.776 52 F CB -1.894 37.218 39.000 0.188 0.000 1.646 52 F HN 0.619 nan 8.300 nan 0.000 0.262 53 Y N -0.774 119.753 120.300 0.378 0.000 2.573 53 Y HA 0.500 5.050 4.550 -0.001 0.000 0.328 53 Y C -0.398 175.640 175.900 0.231 0.000 1.170 53 Y CA -0.524 57.759 58.100 0.306 0.000 1.078 53 Y CB 1.868 40.578 38.460 0.417 0.000 1.341 53 Y HN 0.200 nan 8.280 nan 0.000 0.459 54 T N 4.249 118.516 114.554 -0.477 0.000 3.003 54 T HA 0.440 4.789 4.350 -0.001 0.000 0.354 54 T C -1.040 173.345 174.700 -0.526 0.000 1.651 54 T CA -0.651 61.247 62.100 -0.337 0.000 1.103 54 T CB 1.048 69.881 68.868 -0.058 0.000 1.450 54 T HN 0.775 nan 8.240 nan 0.000 0.484 55 R N 1.558 121.846 120.500 -0.353 0.000 2.596 55 R HA 0.240 4.580 4.340 -0.001 0.000 0.369 55 R C -0.338 175.806 176.300 -0.260 0.000 1.042 55 R CA -0.258 55.684 56.100 -0.264 0.000 1.120 55 R CB 0.926 31.144 30.300 -0.135 0.000 1.353 55 R HN 0.476 nan 8.270 nan 0.000 0.564 56 T N 2.269 116.592 114.554 -0.385 0.000 2.929 56 T HA 0.267 4.617 4.350 -0.001 0.000 0.331 56 T C 0.031 174.484 174.700 -0.410 0.000 1.120 56 T CA -0.593 61.181 62.100 -0.543 0.000 0.973 56 T CB 0.469 68.643 68.868 -1.157 0.000 1.036 56 T HN -0.057 nan 8.240 nan 0.000 0.502 57 M N 1.990 121.348 119.600 -0.404 0.000 2.226 57 M HA -0.011 4.468 4.480 -0.001 0.000 0.352 57 M C 1.961 178.015 176.300 -0.409 0.000 1.226 57 M CA 0.638 55.685 55.300 -0.422 0.000 0.943 57 M CB -0.293 31.874 32.600 -0.721 0.000 1.805 57 M HN 0.408 nan 8.290 nan 0.000 0.465 58 T N 1.763 116.195 114.554 -0.202 0.000 2.759 58 T HA -0.196 4.153 4.350 -0.001 0.000 0.269 58 T C 1.335 175.961 174.700 -0.123 0.000 1.042 58 T CA 2.025 64.056 62.100 -0.116 0.000 1.140 58 T CB -0.565 68.297 68.868 -0.010 0.000 0.864 58 T HN 0.768 nan 8.240 nan 0.000 0.455 59 Y N 2.245 122.495 120.300 -0.084 0.000 2.569 59 Y HA -0.008 4.541 4.550 -0.001 0.000 0.293 59 Y C 2.190 177.866 175.900 -0.374 0.000 1.144 59 Y CA 0.961 58.967 58.100 -0.156 0.000 1.321 59 Y CB -1.392 37.080 38.460 0.020 0.000 0.982 59 Y HN 0.245 nan 8.280 nan 0.000 0.558 60 T N -2.946 111.255 114.554 -0.588 0.000 3.022 60 T HA 0.225 4.574 4.350 -0.001 0.000 0.250 60 T C 0.706 175.178 174.700 -0.380 0.000 1.060 60 T CA -0.519 61.191 62.100 -0.650 0.000 1.013 60 T CB -0.106 68.321 68.868 -0.736 0.000 0.982 60 T HN 0.005 nan 8.240 nan 0.000 0.508 61 R N 1.789 122.135 120.500 -0.257 0.000 2.502 61 R HA 0.379 4.719 4.340 -0.001 0.000 0.292 61 R C 1.683 177.915 176.300 -0.114 0.000 0.998 61 R CA 0.655 56.671 56.100 -0.141 0.000 1.056 61 R CB -0.884 29.361 30.300 -0.091 0.000 0.939 61 R HN 0.597 nan 8.270 nan 0.000 0.411 62 G N 0.681 109.438 108.800 -0.072 0.000 2.205 62 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.261 62 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.261 62 G C 0.348 175.212 174.900 -0.059 0.000 0.980 62 G CA 0.353 45.420 45.100 -0.055 0.000 0.632 62 G HN 0.911 nan 8.290 nan 0.000 0.533 63 A N -0.317 122.450 122.820 -0.087 0.000 2.304 63 A HA 0.769 5.088 4.320 -0.001 0.000 0.271 63 A C 0.481 178.123 177.584 0.097 0.000 1.091 63 A CA 0.933 52.936 52.037 -0.057 0.000 0.812 63 A CB 0.712 19.565 19.000 -0.244 0.000 1.056 63 A HN 0.710 nan 8.150 nan 0.000 0.489 64 T N 0.463 115.088 114.554 0.119 0.000 2.823 64 T HA 0.676 5.025 4.350 -0.001 0.000 0.279 64 T C 0.329 175.083 174.700 0.090 0.000 0.998 64 T CA 0.249 62.396 62.100 0.078 0.000 0.994 64 T CB 1.642 70.510 68.868 -0.001 0.000 0.960 64 T HN 1.165 nan 8.240 nan 0.000 0.448 65 G N 1.053 109.762 108.800 -0.152 0.000 2.866 65 G HA2 0.671 4.631 3.960 -0.001 0.000 0.289 65 G HA3 0.671 4.631 3.960 -0.001 0.000 0.289 65 G C -1.238 173.439 174.900 -0.371 0.000 1.396 65 G CA -0.662 44.163 45.100 -0.458 0.000 0.848 65 G HN 0.613 nan 8.290 nan 0.000 0.515 66 T N 0.853 115.184 114.554 -0.371 0.000 2.807 66 T HA 0.470 4.819 4.350 -0.001 0.000 0.279 66 T C 0.135 174.685 174.700 -0.250 0.000 0.993 66 T CA -0.162 61.787 62.100 -0.252 0.000 0.970 66 T CB 1.359 70.129 68.868 -0.163 0.000 0.950 66 T HN 0.359 nan 8.240 nan 0.000 0.441 67 I N 3.534 123.979 120.570 -0.208 0.000 2.452 67 I HA 0.092 4.261 4.170 -0.001 0.000 0.287 67 I C 1.388 177.462 176.117 -0.072 0.000 1.079 67 I CA -0.060 61.157 61.300 -0.139 0.000 1.387 67 I CB 1.009 38.935 38.000 -0.123 0.000 1.404 67 I HN 0.544 nan 8.210 nan 0.000 0.522 68 V N 3.104 122.992 119.914 -0.044 0.000 3.605 68 V HA 0.412 4.531 4.120 -0.001 0.000 0.284 68 V C 0.467 176.565 176.094 0.007 0.000 1.386 68 V CA -0.048 62.238 62.300 -0.023 0.000 1.053 68 V CB -0.056 31.750 31.823 -0.029 0.000 0.857 68 V HN 0.885 nan 8.190 nan 0.000 0.436 69 R N -0.114 120.405 120.500 0.031 0.000 2.725 69 R HA 0.467 4.806 4.340 -0.001 0.000 0.254 69 R C -2.420 173.911 176.300 0.051 0.000 1.076 69 R CA -0.752 55.371 56.100 0.037 0.000 0.940 69 R CB 1.622 31.942 30.300 0.034 0.000 1.260 69 R HN 0.214 nan 8.270 nan 0.000 0.466 70 L N 5.235 126.463 121.223 0.008 0.000 2.270 70 L HA 0.213 4.552 4.340 -0.001 0.000 0.286 70 L C 1.416 178.311 176.870 0.042 0.000 1.059 70 L CA -0.013 54.788 54.840 -0.066 0.000 0.839 70 L CB 1.522 43.422 42.059 -0.264 0.000 1.221 70 L HN 0.663 nan 8.230 nan 0.000 0.431 71 V N 2.352 122.244 119.914 -0.036 0.000 2.379 71 V HA 0.022 4.141 4.120 -0.001 0.000 0.245 71 V C 0.296 176.432 176.094 0.069 0.000 1.044 71 V CA 1.153 63.424 62.300 -0.049 0.000 1.036 71 V CB -1.075 30.610 31.823 -0.230 0.000 0.664 71 V HN 0.701 nan 8.190 nan 0.000 0.453 72 Y N -2.246 118.172 120.300 0.197 0.000 2.960 72 Y HA 0.730 5.279 4.550 -0.001 0.000 0.361 72 Y C -1.020 174.805 175.900 -0.126 0.000 1.318 72 Y CA -2.107 56.021 58.100 0.047 0.000 1.103 72 Y CB 0.324 38.759 38.460 -0.041 0.000 1.650 72 Y HN 0.082 nan 8.280 nan 0.000 0.436 73 E N 0.756 120.947 120.200 -0.015 0.000 2.212 73 E HA 0.703 5.052 4.350 -0.001 0.000 0.268 73 E C -1.277 175.325 176.600 0.002 0.000 0.902 73 E CA -0.989 55.264 56.400 -0.245 0.000 0.779 73 E CB 2.189 31.538 29.700 -0.586 0.000 1.172 73 E HN 0.728 nan 8.360 nan 0.000 0.409 74 S N 2.264 117.937 115.700 -0.045 0.000 2.622 74 S HA 0.370 4.840 4.470 -0.001 0.000 0.275 74 S C -2.967 171.530 174.600 -0.172 0.000 1.112 74 S CA -1.214 56.787 58.200 -0.332 0.000 0.837 74 S CB 1.181 64.125 63.200 -0.427 0.000 1.082 74 S HN 0.133 nan 8.310 nan 0.000 0.456 75 P HA 0.380 nan 4.420 nan 0.000 0.272 75 P C -0.935 176.462 177.300 0.161 0.000 1.223 75 P CA -0.128 62.889 63.100 -0.139 0.000 0.784 75 P CB 0.405 31.962 31.700 -0.238 0.000 0.923 76 A N 2.410 125.371 122.820 0.235 0.000 2.445 76 A HA 0.384 4.703 4.320 -0.001 0.000 0.242 76 A C 1.637 179.411 177.584 0.317 0.000 1.075 76 A CA 0.422 52.663 52.037 0.340 0.000 0.777 76 A CB -0.450 18.664 19.000 0.190 0.000 1.013 76 A HN 0.592 nan 8.150 nan 0.000 0.493 77 A N 1.111 124.159 122.820 0.380 0.000 1.978 77 A HA -0.105 4.215 4.320 -0.001 0.000 0.220 77 A C 1.646 179.495 177.584 0.441 0.000 1.170 77 A CA 2.069 54.322 52.037 0.360 0.000 0.636 77 A CB -0.536 18.679 19.000 0.359 0.000 0.810 77 A HN 0.871 nan 8.150 nan 0.000 0.448 78 E N 0.361 120.800 120.200 0.399 0.000 2.204 78 E HA -0.136 4.213 4.350 -0.001 0.000 0.195 78 E C 1.247 178.112 176.600 0.442 0.000 0.990 78 E CA 1.425 58.108 56.400 0.470 0.000 0.821 78 E CB -0.079 29.807 29.700 0.309 0.000 0.750 78 E HN 0.620 nan 8.360 nan 0.000 0.477 79 D N -0.530 120.053 120.400 0.304 0.000 2.338 79 D HA -0.040 4.599 4.640 -0.001 0.000 0.224 79 D C 1.693 178.123 176.300 0.217 0.000 0.967 79 D CA 0.367 54.516 54.000 0.247 0.000 0.896 79 D CB -0.086 40.805 40.800 0.152 0.000 1.028 79 D HN 0.163 nan 8.370 nan 0.000 0.493 80 E N 0.979 121.276 120.200 0.161 0.000 2.085 80 E HA -0.138 4.211 4.350 -0.001 0.000 0.194 80 E C 1.825 178.435 176.600 0.017 0.000 0.994 80 E CA 0.906 57.358 56.400 0.087 0.000 0.801 80 E CB 0.067 29.806 29.700 0.066 0.000 0.743 80 E HN 0.110 nan 8.360 nan 0.000 0.453 81 A N -0.437 122.367 122.820 -0.027 0.000 2.178 81 A HA -0.104 4.215 4.320 -0.001 0.000 0.218 81 A C 1.019 178.216 177.584 -0.646 0.000 1.157 81 A CA 0.799 52.598 52.037 -0.396 0.000 0.689 81 A CB -0.238 18.315 19.000 -0.746 0.000 0.787 81 A HN 0.289 nan 8.150 nan 0.000 0.465 82 F N -1.387 118.547 119.950 -0.025 0.000 2.735 82 F HA 0.405 4.931 4.527 -0.001 0.000 0.308 82 F C 1.516 177.340 175.800 0.039 0.000 1.112 82 F CA 0.161 58.158 58.000 -0.005 0.000 1.235 82 F CB 0.431 39.444 39.000 0.022 0.000 1.027 82 F HN 0.255 nan 8.300 nan 0.000 0.528 83 G N 1.022 109.898 108.800 0.127 0.000 2.153 83 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.252 83 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.252 83 G C -0.218 174.764 174.900 0.136 0.000 0.994 83 G CA -0.134 45.049 45.100 0.137 0.000 0.698 83 G HN 0.488 nan 8.290 nan 0.000 0.521 84 N N 0.287 119.071 118.700 0.140 0.000 2.546 84 N HA 0.490 5.229 4.740 -0.001 0.000 0.238 84 N C 0.397 175.961 175.510 0.089 0.000 0.984 84 N CA -0.461 52.654 53.050 0.110 0.000 0.935 84 N CB 1.064 39.624 38.487 0.121 0.000 1.122 84 N HN 0.363 nan 8.380 nan 0.000 0.510 85 E N 1.023 121.269 120.200 0.078 0.000 2.583 85 E HA -0.064 4.286 4.350 -0.001 0.000 0.213 85 E C 0.919 177.565 176.600 0.076 0.000 0.989 85 E CA -0.020 56.426 56.400 0.077 0.000 0.991 85 E CB 0.406 30.208 29.700 0.170 0.000 1.040 85 E HN 0.568 nan 8.360 nan 0.000 0.481 86 E N 0.761 120.998 120.200 0.061 0.000 2.204 86 E HA -0.120 4.230 4.350 -0.001 0.000 0.195 86 E C 0.154 176.784 176.600 0.050 0.000 0.990 86 E CA 0.796 57.230 56.400 0.058 0.000 0.821 86 E CB -0.126 29.599 29.700 0.040 0.000 0.750 86 E HN 0.063 nan 8.360 nan 0.000 0.477 87 N N 0.736 119.457 118.700 0.035 0.000 2.372 87 N HA 0.346 5.085 4.740 -0.001 0.000 0.291 87 N C -1.081 174.427 175.510 -0.003 0.000 1.024 87 N CA -0.536 52.529 53.050 0.026 0.000 0.873 87 N CB 2.542 41.048 38.487 0.032 0.000 1.206 87 N HN -0.130 nan 8.380 nan 0.000 0.486 88 V N 1.429 121.338 119.914 -0.007 0.000 2.604 88 V HA 0.471 4.591 4.120 -0.001 0.000 0.305 88 V C 0.033 176.118 176.094 -0.014 0.000 1.043 88 V CA -0.727 61.544 62.300 -0.048 0.000 0.888 88 V CB 2.048 33.830 31.823 -0.068 0.000 0.995 88 V HN 0.758 nan 8.190 nan 0.000 0.429 89 E N 2.152 122.369 120.200 0.028 0.000 2.445 89 E HA 0.468 4.818 4.350 -0.001 0.000 0.273 89 E C -1.618 175.020 176.600 0.063 0.000 0.961 89 E CA -1.105 55.329 56.400 0.056 0.000 0.807 89 E CB 1.536 31.299 29.700 0.104 0.000 1.362 89 E HN 0.456 nan 8.360 nan 0.000 0.453 90 W N 0.508 121.867 121.300 0.098 0.000 2.218 90 W HA 0.354 5.014 4.660 -0.001 0.000 0.326 90 W C -0.588 175.849 176.519 -0.137 0.000 1.276 90 W CA -0.170 57.149 57.345 -0.044 0.000 1.210 90 W CB 0.594 29.902 29.460 -0.253 0.000 1.143 90 W HN 0.313 nan 8.180 nan 0.000 0.563 91 F N 2.440 122.287 119.950 -0.173 0.000 2.469 91 F HA 0.413 4.939 4.527 -0.001 0.000 0.332 91 F C -0.587 174.963 175.800 -0.416 0.000 1.103 91 F CA -1.326 56.523 58.000 -0.252 0.000 0.979 91 F CB 0.844 39.552 39.000 -0.486 0.000 1.137 91 F HN 0.116 nan 8.300 nan 0.000 0.463 92 Y N 0.388 120.726 120.300 0.062 0.000 2.446 92 Y HA 0.435 4.984 4.550 -0.001 0.000 0.345 92 Y C 0.064 175.948 175.900 -0.027 0.000 0.984 92 Y CA -1.031 57.072 58.100 0.006 0.000 1.058 92 Y CB 2.139 40.578 38.460 -0.035 0.000 1.220 92 Y HN 0.408 nan 8.280 nan 0.000 0.455 93 S N 3.565 119.333 115.700 0.113 0.000 2.475 93 S HA 0.654 5.124 4.470 -0.001 0.000 0.281 93 S C -0.775 173.819 174.600 -0.009 0.000 1.198 93 S CA -0.370 57.862 58.200 0.053 0.000 1.063 93 S CB -0.231 62.994 63.200 0.043 0.000 0.972 93 S HN 0.517 nan 8.310 nan 0.000 0.486 94 I N 4.486 125.009 120.570 -0.079 0.000 2.509 94 I HA 0.437 4.607 4.170 -0.001 0.000 0.293 94 I C -0.800 175.106 176.117 -0.352 0.000 1.020 94 I CA -0.982 60.150 61.300 -0.280 0.000 1.088 94 I CB 2.214 39.942 38.000 -0.453 0.000 1.267 94 I HN 0.251 nan 8.210 nan 0.000 0.430 95 V N 6.197 125.878 119.914 -0.389 0.000 2.370 95 V HA 0.417 4.536 4.120 -0.001 0.000 0.283 95 V C -0.563 175.296 176.094 -0.393 0.000 1.023 95 V CA -0.412 61.730 62.300 -0.263 0.000 0.857 95 V CB 1.174 32.924 31.823 -0.122 0.000 0.985 95 V HN 0.361 nan 8.190 nan 0.000 0.443 96 F N 2.505 122.426 119.950 -0.049 0.000 2.458 96 F HA 0.746 5.272 4.527 -0.002 0.000 0.330 96 F C 0.654 176.399 175.800 -0.091 0.000 1.082 96 F CA -0.721 57.230 58.000 -0.082 0.000 0.995 96 F CB 1.541 40.481 39.000 -0.099 0.000 1.170 96 F HN 0.518 nan 8.300 nan 0.000 0.478 97 A N 2.464 125.336 122.820 0.085 0.000 2.366 97 A HA 0.239 4.558 4.320 -0.001 0.000 0.272 97 A C 1.092 178.623 177.584 -0.090 0.000 1.135 97 A CA -0.502 51.533 52.037 -0.003 0.000 0.804 97 A CB 0.567 19.564 19.000 -0.005 0.000 1.064 97 A HN 0.836 nan 8.150 nan 0.000 0.499 98 Q N 1.935 121.615 119.800 -0.200 0.000 2.152 98 Q HA -0.239 4.100 4.340 -0.001 0.000 0.206 98 Q C 1.892 177.671 176.000 -0.368 0.000 0.985 98 Q CA 2.241 57.785 55.803 -0.432 0.000 0.863 98 Q CB -0.241 27.868 28.738 -1.049 0.000 0.904 98 Q HN 1.006 nan 8.270 nan 0.000 0.422 99 K N 0.122 120.415 120.400 -0.178 0.000 2.209 99 K HA -0.134 4.186 4.320 -0.001 0.000 0.204 99 K C 0.831 177.404 176.600 -0.044 0.000 1.048 99 K CA 1.519 57.815 56.287 0.015 0.000 0.940 99 K CB 0.031 32.582 32.500 0.085 0.000 0.729 99 K HN -0.020 nan 8.250 nan 0.000 0.451 100 D N 0.696 121.029 120.400 -0.112 0.000 2.355 100 D HA 0.050 4.689 4.640 -0.001 0.000 0.218 100 D C 1.733 177.874 176.300 -0.265 0.000 1.004 100 D CA 0.573 54.499 54.000 -0.122 0.000 0.880 100 D CB 0.284 41.051 40.800 -0.056 0.000 0.911 100 D HN 0.289 nan 8.370 nan 0.000 0.528 101 L N -1.659 119.265 121.223 -0.499 0.000 2.362 101 L HA 0.165 4.504 4.340 -0.001 0.000 0.204 101 L C 0.168 176.512 176.870 -0.878 0.000 1.060 101 L CA 0.178 54.451 54.840 -0.946 0.000 0.827 101 L CB 0.188 41.280 42.059 -1.611 0.000 1.027 101 L HN -0.061 nan 8.230 nan 0.000 0.474 102 W N 0.107 121.394 121.300 -0.022 0.000 2.318 102 W HA 0.372 5.031 4.660 -0.002 0.000 0.315 102 W C -1.909 174.659 176.519 0.083 0.000 1.033 102 W CA -1.805 55.565 57.345 0.041 0.000 1.275 102 W CB 0.216 29.738 29.460 0.104 0.000 1.250 102 W HN -0.249 nan 8.180 nan 0.000 0.421 103 P HA -0.307 nan 4.420 nan 0.000 0.217 103 P C 1.601 179.007 177.300 0.177 0.000 1.148 103 P CA 1.906 65.100 63.100 0.156 0.000 0.834 103 P CB 0.300 32.068 31.700 0.113 0.000 0.783 104 E N -1.267 119.059 120.200 0.211 0.000 2.481 104 E HA -0.130 4.219 4.350 -0.001 0.000 0.195 104 E C 0.203 176.912 176.600 0.181 0.000 1.047 104 E CA -0.112 56.382 56.400 0.156 0.000 0.867 104 E CB -1.017 28.744 29.700 0.103 0.000 0.858 104 E HN 0.252 nan 8.360 nan 0.000 0.513 105 Y N 2.610 123.012 120.300 0.171 0.000 2.810 105 Y HA -0.085 4.465 4.550 -0.001 0.000 0.332 105 Y C 0.746 176.731 175.900 0.142 0.000 1.243 105 Y CA 0.573 58.784 58.100 0.185 0.000 1.537 105 Y CB 0.558 39.166 38.460 0.247 0.000 1.265 105 Y HN -0.069 nan 8.280 nan 0.000 0.572 106 S N 3.499 119.159 115.700 -0.066 0.000 2.548 106 S HA 0.027 4.496 4.470 -0.001 0.000 0.277 106 S C 0.845 175.465 174.600 0.033 0.000 1.315 106 S CA -0.784 57.397 58.200 -0.032 0.000 1.050 106 S CB 0.451 63.568 63.200 -0.138 0.000 0.918 106 S HN 0.750 nan 8.310 nan 0.000 0.497 107 D N 3.449 123.845 120.400 -0.006 0.000 2.263 107 D HA -0.063 4.576 4.640 -0.001 0.000 0.208 107 D C 1.666 177.916 176.300 -0.084 0.000 0.971 107 D CA 1.104 55.107 54.000 0.005 0.000 0.867 107 D CB -0.336 40.459 40.800 -0.010 0.000 0.929 107 D HN 0.628 nan 8.370 nan 0.000 0.492 108 T N 0.294 114.682 114.554 -0.277 0.000 2.803 108 T HA -0.145 4.204 4.350 -0.001 0.000 0.269 108 T C 0.773 175.172 174.700 -0.502 0.000 1.052 108 T CA 0.766 62.562 62.100 -0.506 0.000 1.136 108 T CB -0.142 68.185 68.868 -0.902 0.000 0.864 108 T HN 0.115 nan 8.240 nan 0.000 0.467 109 F N 0.475 120.462 119.950 0.060 0.000 2.942 109 F HA 0.624 5.151 4.527 -0.000 0.000 0.324 109 F C 1.366 177.303 175.800 0.228 0.000 1.265 109 F CA -1.532 56.546 58.000 0.131 0.000 1.255 109 F CB -0.639 38.437 39.000 0.127 0.000 1.048 109 F HN 0.015 nan 8.300 nan 0.000 0.512 110 A N 0.094 123.054 122.820 0.233 0.000 2.125 110 A HA -0.165 4.154 4.320 -0.001 0.000 0.219 110 A C 1.968 179.649 177.584 0.161 0.000 1.156 110 A CA 1.515 53.666 52.037 0.189 0.000 0.671 110 A CB -0.356 18.703 19.000 0.099 0.000 0.794 110 A HN 0.410 nan 8.150 nan 0.000 0.459 111 N N 0.574 119.376 118.700 0.170 0.000 2.353 111 N HA 0.012 4.751 4.740 -0.001 0.000 0.185 111 N C -0.742 174.838 175.510 0.117 0.000 1.098 111 N CA 0.133 53.255 53.050 0.119 0.000 0.872 111 N CB -0.030 38.517 38.487 0.101 0.000 0.970 111 N HN 0.364 nan 8.380 nan 0.000 0.467 112 D N 1.294 121.797 120.400 0.173 0.000 2.455 112 D HA 0.076 4.715 4.640 -0.001 0.000 0.241 112 D C 0.924 177.235 176.300 0.018 0.000 1.138 112 D CA 0.685 54.759 54.000 0.123 0.000 0.877 112 D CB 0.873 41.816 40.800 0.238 0.000 1.187 112 D HN 0.204 nan 8.370 nan 0.000 0.451 113 T N -1.161 113.410 114.554 0.028 0.000 2.838 113 T HA 0.708 5.057 4.350 -0.001 0.000 0.292 113 T C -0.728 174.011 174.700 0.064 0.000 1.113 113 T CA -1.066 61.051 62.100 0.029 0.000 1.008 113 T CB 1.209 70.099 68.868 0.036 0.000 1.259 113 T HN 0.278 nan 8.240 nan 0.000 0.520 114 L N 0.251 121.545 121.223 0.118 0.000 2.410 114 L HA 0.706 5.046 4.340 -0.001 0.000 0.270 114 L C -0.913 176.089 176.870 0.220 0.000 0.983 114 L CA -0.511 54.435 54.840 0.177 0.000 0.822 114 L CB 1.899 44.089 42.059 0.217 0.000 1.285 114 L HN 0.961 nan 8.230 nan 0.000 0.409 115 E N 3.008 123.310 120.200 0.171 0.000 2.199 115 E HA 0.598 4.947 4.350 -0.001 0.000 0.269 115 E C -1.456 175.244 176.600 0.168 0.000 0.899 115 E CA -0.331 56.150 56.400 0.135 0.000 0.772 115 E CB 2.075 31.820 29.700 0.075 0.000 1.155 115 E HN 0.636 nan 8.360 nan 0.000 0.408 116 T N 2.355 117.009 114.554 0.167 0.000 2.769 116 T HA 0.267 4.616 4.350 -0.001 0.000 0.306 116 T C -1.658 173.115 174.700 0.123 0.000 1.400 116 T CA -0.653 61.544 62.100 0.162 0.000 1.007 116 T CB 1.378 70.364 68.868 0.197 0.000 1.392 116 T HN 0.484 nan 8.240 nan 0.000 0.500 117 E N 1.394 121.668 120.200 0.123 0.000 2.191 117 E HA 0.687 5.037 4.350 -0.001 0.000 0.274 117 E C -0.797 175.860 176.600 0.095 0.000 0.948 117 E CA -0.705 55.774 56.400 0.132 0.000 0.802 117 E CB 1.935 31.755 29.700 0.200 0.000 1.137 117 E HN 0.419 nan 8.360 nan 0.000 0.397 118 I N 3.196 123.802 120.570 0.060 0.000 2.607 118 I HA 0.281 4.450 4.170 -0.001 0.000 0.290 118 I C -2.454 173.593 176.117 -0.116 0.000 1.129 118 I CA -2.467 58.798 61.300 -0.058 0.000 1.042 118 I CB 2.516 40.474 38.000 -0.070 0.000 1.242 118 I HN 0.285 nan 8.210 nan 0.000 0.421 119 P HA 0.073 nan 4.420 nan 0.000 0.274 119 P C 0.383 177.695 177.300 0.020 0.000 1.231 119 P CA -0.028 62.735 63.100 -0.562 0.000 0.790 119 P CB 1.249 32.489 31.700 -0.767 0.000 0.951 120 E N 2.706 123.018 120.200 0.186 0.000 2.147 120 E HA -0.280 4.069 4.350 -0.001 0.000 0.199 120 E C 1.959 178.681 176.600 0.204 0.000 1.005 120 E CA 1.684 58.306 56.400 0.371 0.000 0.810 120 E CB -0.103 29.905 29.700 0.514 0.000 0.736 120 E HN 0.424 nan 8.360 nan 0.000 0.460 121 R N -0.743 119.808 120.500 0.086 0.000 2.170 121 R HA -0.195 4.144 4.340 -0.001 0.000 0.242 121 R C 1.355 177.583 176.300 -0.120 0.000 1.145 121 R CA 1.829 57.902 56.100 -0.045 0.000 0.984 121 R CB -0.678 29.518 30.300 -0.174 0.000 0.869 121 R HN 0.293 nan 8.270 nan 0.000 0.455 122 Y N 1.091 121.373 120.300 -0.029 0.000 2.490 122 Y HA 0.300 4.849 4.550 -0.001 0.000 0.281 122 Y C 0.540 176.390 175.900 -0.085 0.000 1.174 122 Y CA -0.186 57.881 58.100 -0.055 0.000 1.295 122 Y CB 0.423 38.837 38.460 -0.076 0.000 1.062 122 Y HN -0.062 nan 8.280 nan 0.000 0.522 123 L N 1.434 122.672 121.223 0.025 0.000 2.334 123 L HA 0.459 4.798 4.340 -0.001 0.000 0.275 123 L C -0.433 176.388 176.870 -0.081 0.000 1.036 123 L CA -0.778 53.949 54.840 -0.189 0.000 0.807 123 L CB 1.720 43.407 42.059 -0.619 0.000 1.231 123 L HN 0.125 nan 8.230 nan 0.000 0.438 124 E N 1.199 121.303 120.200 -0.160 0.000 2.366 124 E HA 0.399 4.748 4.350 -0.001 0.000 0.278 124 E C -1.469 175.096 176.600 -0.058 0.000 0.923 124 E CA -1.191 55.228 56.400 0.031 0.000 0.761 124 E CB 1.779 31.496 29.700 0.029 0.000 1.231 124 E HN 0.161 nan 8.360 nan 0.000 0.443 125 K N 1.381 121.845 120.400 0.106 0.000 2.489 125 K HA 0.185 4.504 4.320 -0.001 0.000 0.278 125 K C 0.313 176.902 176.600 -0.017 0.000 1.000 125 K CA 0.339 56.658 56.287 0.054 0.000 1.012 125 K CB 0.885 33.454 32.500 0.115 0.000 0.903 125 K HN 0.694 nan 8.250 nan 0.000 0.485 126 A N 0.000 122.788 122.820 -0.053 0.000 2.254 126 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 126 A CA 0.000 52.008 52.037 -0.048 0.000 0.836 126 A CB 0.000 18.964 19.000 -0.061 0.000 0.831 126 A HN 0.000 nan 8.150 nan 0.000 0.486