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 1jpo_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.629 176.600 0.048 0.000 0.988 1 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 1 K CB 0.000 32.420 32.500 -0.132 0.000 1.064 2 V N 2.689 122.619 119.914 0.027 0.000 2.333 2 V HA 0.376 4.493 4.120 -0.005 0.000 0.274 2 V C -0.515 175.636 176.094 0.095 0.000 1.028 2 V CA -0.470 61.901 62.300 0.119 0.000 0.851 2 V CB -0.016 31.868 31.823 0.101 0.000 1.000 2 V HN 0.564 nan 8.190 nan 0.000 0.456 3 F N 2.565 122.549 119.950 0.056 0.000 2.410 3 F HA 0.570 5.094 4.527 -0.005 0.000 0.334 3 F C 1.261 177.035 175.800 -0.044 0.000 1.134 3 F CA 0.505 58.484 58.000 -0.034 0.000 1.227 3 F CB 0.883 39.798 39.000 -0.142 0.000 1.194 3 F HN 0.535 nan 8.300 nan 0.000 0.571 4 G N 1.605 110.477 108.800 0.121 0.000 2.400 4 G HA2 0.260 4.217 3.960 -0.005 0.000 0.301 4 G HA3 0.260 4.217 3.960 -0.005 0.000 0.301 4 G C 0.681 175.519 174.900 -0.104 0.000 1.154 4 G CA -0.615 44.520 45.100 0.058 0.000 0.852 4 G HN 0.782 nan 8.290 nan 0.000 0.511 5 R N 0.622 121.058 120.500 -0.107 0.000 2.112 5 R HA -0.184 4.153 4.340 -0.005 0.000 0.242 5 R C 2.217 178.436 176.300 -0.135 0.000 1.137 5 R CA 2.430 58.397 56.100 -0.222 0.000 0.944 5 R CB -0.661 29.749 30.300 0.183 0.000 0.857 5 R HN 0.549 nan 8.270 nan 0.000 0.435 6 c N 0.432 119.022 118.600 -0.018 0.000 2.435 6 c HA -0.026 4.541 4.570 -0.005 0.000 0.279 6 c C 2.542 176.630 174.090 -0.004 0.000 1.321 6 c CA 0.768 57.098 56.329 0.002 0.000 1.752 6 c CB -0.817 41.708 42.510 0.025 0.000 1.959 6 c HN 0.656 nan 8.230 nan 0.000 0.500 7 E N 0.500 120.710 120.200 0.017 0.000 2.077 7 E HA -0.228 4.119 4.350 -0.005 0.000 0.193 7 E C 2.022 178.686 176.600 0.107 0.000 0.989 7 E CA 1.019 57.474 56.400 0.092 0.000 0.800 7 E CB -0.133 29.654 29.700 0.144 0.000 0.746 7 E HN 0.513 nan 8.360 nan 0.000 0.452 8 L N 0.575 121.768 121.223 -0.050 0.000 2.109 8 L HA 0.013 4.350 4.340 -0.005 0.000 0.207 8 L C 2.213 178.946 176.870 -0.229 0.000 1.086 8 L CA 1.861 56.500 54.840 -0.335 0.000 0.760 8 L CB -0.572 41.093 42.059 -0.658 0.000 0.910 8 L HN 0.157 nan 8.230 nan 0.000 0.437 9 A N -0.328 122.407 122.820 -0.141 0.000 1.883 9 A HA -0.165 4.152 4.320 -0.005 0.000 0.217 9 A C 2.459 180.020 177.584 -0.040 0.000 1.186 9 A CA 1.983 53.984 52.037 -0.060 0.000 0.624 9 A CB -1.215 17.785 19.000 -0.001 0.000 0.822 9 A HN 0.543 nan 8.150 nan 0.000 0.444 10 A N -0.247 122.560 122.820 -0.021 0.000 1.877 10 A HA 0.153 4.470 4.320 -0.005 0.000 0.216 10 A C 2.534 180.113 177.584 -0.009 0.000 1.186 10 A CA 2.237 54.270 52.037 -0.006 0.000 0.620 10 A CB -1.088 17.919 19.000 0.012 0.000 0.822 10 A HN 1.096 nan 8.150 nan 0.000 0.443 11 A N -0.512 122.309 122.820 0.002 0.000 1.877 11 A HA -0.141 4.176 4.320 -0.005 0.000 0.216 11 A C 2.278 179.902 177.584 0.066 0.000 1.186 11 A CA 1.887 53.953 52.037 0.049 0.000 0.620 11 A CB -0.567 18.458 19.000 0.041 0.000 0.822 11 A HN 0.533 nan 8.150 nan 0.000 0.443 12 M N -1.036 118.517 119.600 -0.077 0.000 2.159 12 M HA -0.143 4.334 4.480 -0.005 0.000 0.263 12 M C 2.262 178.494 176.300 -0.112 0.000 1.063 12 M CA 1.891 57.107 55.300 -0.140 0.000 1.110 12 M CB -0.296 32.175 32.600 -0.214 0.000 1.374 12 M HN 0.466 nan 8.290 nan 0.000 0.411 13 K N 0.459 120.816 120.400 -0.071 0.000 2.026 13 K HA -0.159 4.158 4.320 -0.005 0.000 0.208 13 K C 2.169 178.723 176.600 -0.078 0.000 1.048 13 K CA 1.289 57.541 56.287 -0.058 0.000 0.929 13 K CB -0.063 32.420 32.500 -0.028 0.000 0.713 13 K HN 0.154 nan 8.250 nan 0.000 0.439 14 R N -0.247 120.198 120.500 -0.090 0.000 2.127 14 R HA -0.136 4.201 4.340 -0.005 0.000 0.238 14 R C 1.025 177.153 176.300 -0.287 0.000 1.134 14 R CA 1.675 57.668 56.100 -0.179 0.000 0.975 14 R CB -0.147 30.023 30.300 -0.216 0.000 0.865 14 R HN 0.395 nan 8.270 nan 0.000 0.447 15 H N -1.526 117.452 119.070 -0.154 0.000 2.555 15 H HA 0.186 4.739 4.556 -0.005 0.000 0.283 15 H C 0.786 175.967 175.328 -0.246 0.000 1.037 15 H CA 0.574 56.503 56.048 -0.198 0.000 1.169 15 H CB 0.571 30.189 29.762 -0.241 0.000 1.375 15 H HN 0.471 nan 8.280 nan 0.000 0.582 16 G N 0.761 109.485 108.800 -0.126 0.000 2.221 16 G HA2 -0.295 3.662 3.960 -0.005 0.000 0.265 16 G HA3 -0.295 3.662 3.960 -0.005 0.000 0.265 16 G C 0.832 175.619 174.900 -0.189 0.000 1.041 16 G CA 0.472 45.501 45.100 -0.118 0.000 0.807 16 G HN 0.484 nan 8.290 nan 0.000 0.502 17 L N -0.540 120.499 121.223 -0.306 0.000 2.446 17 L HA 0.159 4.496 4.340 -0.005 0.000 0.219 17 L C 1.296 178.065 176.870 -0.169 0.000 1.116 17 L CA 0.167 54.676 54.840 -0.552 0.000 0.844 17 L CB 0.027 41.435 42.059 -1.085 0.000 0.970 17 L HN 0.244 nan 8.230 nan 0.000 0.457 18 D N 1.343 121.737 120.400 -0.012 0.000 2.389 18 D HA -0.067 4.570 4.640 -0.005 0.000 0.263 18 D C 0.616 177.027 176.300 0.186 0.000 1.255 18 D CA 0.516 54.594 54.000 0.129 0.000 0.914 18 D CB 0.121 40.968 40.800 0.080 0.000 1.116 18 D HN 0.039 nan 8.370 nan 0.000 0.502 19 N N 2.420 121.287 118.700 0.279 0.000 2.741 19 N HA -0.310 4.427 4.740 -0.005 0.000 0.251 19 N C -0.765 174.881 175.510 0.228 0.000 1.112 19 N CA 0.370 53.556 53.050 0.226 0.000 0.750 19 N CB -1.614 36.943 38.487 0.117 0.000 1.119 19 N HN 0.544 nan 8.380 nan 0.000 0.561 20 Y N 2.103 122.536 120.300 0.222 0.000 2.544 20 Y HA 0.049 4.596 4.550 -0.005 0.000 0.330 20 Y C 1.341 177.415 175.900 0.291 0.000 1.136 20 Y CA 0.465 58.671 58.100 0.177 0.000 1.417 20 Y CB 0.436 38.939 38.460 0.071 0.000 1.229 20 Y HN 0.052 nan 8.280 nan 0.000 0.532 21 R N 3.822 124.135 120.500 -0.312 0.000 3.863 21 R HA -0.201 4.136 4.340 -0.005 0.000 0.313 21 R C 0.903 177.124 176.300 -0.130 0.000 1.202 21 R CA 1.027 57.032 56.100 -0.159 0.000 0.852 21 R CB -2.096 28.212 30.300 0.012 0.000 1.292 21 R HN 1.509 nan 8.270 nan 0.000 0.519 22 G N -1.550 107.170 108.800 -0.133 0.000 2.132 22 G HA2 -0.345 3.613 3.960 -0.005 0.000 0.234 22 G HA3 -0.345 3.613 3.960 -0.005 0.000 0.234 22 G C -0.447 174.217 174.900 -0.393 0.000 0.989 22 G CA 0.307 45.244 45.100 -0.272 0.000 0.676 22 G HN 0.306 nan 8.290 nan 0.000 0.522 23 Y N 1.820 122.190 120.300 0.118 0.000 2.345 23 Y HA 0.575 5.122 4.550 -0.005 0.000 0.331 23 Y C 0.942 176.977 175.900 0.225 0.000 0.959 23 Y CA -0.592 57.557 58.100 0.081 0.000 1.204 23 Y CB 1.452 39.813 38.460 -0.164 0.000 1.135 23 Y HN 0.394 nan 8.280 nan 0.000 0.477 24 S N 2.227 118.097 115.700 0.284 0.000 2.573 24 S HA 0.012 4.479 4.470 -0.005 0.000 0.277 24 S C 1.228 176.046 174.600 0.364 0.000 1.346 24 S CA -0.708 57.657 58.200 0.276 0.000 1.034 24 S CB 0.813 64.128 63.200 0.191 0.000 0.879 24 S HN 0.771 nan 8.310 nan 0.000 0.528 25 L N 3.147 124.576 121.223 0.344 0.000 2.103 25 L HA -0.046 4.291 4.340 -0.005 0.000 0.215 25 L C 2.413 179.468 176.870 0.309 0.000 1.080 25 L CA 2.540 57.592 54.840 0.353 0.000 0.764 25 L CB -1.521 40.650 42.059 0.187 0.000 0.890 25 L HN 1.022 nan 8.230 nan 0.000 0.435 26 G N -1.063 107.892 108.800 0.258 0.000 2.442 26 G HA2 -0.321 3.636 3.960 -0.005 0.000 0.219 26 G HA3 -0.321 3.636 3.960 -0.005 0.000 0.219 26 G C 1.488 176.513 174.900 0.209 0.000 1.141 26 G CA 0.867 46.133 45.100 0.277 0.000 0.763 26 G HN 0.508 nan 8.290 nan 0.000 0.554 27 N N 0.305 119.096 118.700 0.153 0.000 2.084 27 N HA -0.121 4.616 4.740 -0.005 0.000 0.190 27 N C 2.008 177.387 175.510 -0.218 0.000 1.030 27 N CA 1.323 54.399 53.050 0.043 0.000 0.849 27 N CB -0.327 38.098 38.487 -0.104 0.000 1.012 27 N HN 0.596 nan 8.380 nan 0.000 0.423 28 W N 1.259 122.489 121.300 -0.115 0.000 2.358 28 W HA -0.057 4.601 4.660 -0.003 0.000 0.303 28 W C 2.378 178.757 176.519 -0.232 0.000 1.208 28 W CA 0.166 57.354 57.345 -0.260 0.000 1.274 28 W CB -0.793 28.525 29.460 -0.236 0.000 1.138 28 W HN -0.188 nan 8.180 nan 0.000 0.515 29 V N -0.529 119.418 119.914 0.055 0.000 2.427 29 V HA -0.305 3.813 4.120 -0.005 0.000 0.248 29 V C 2.141 178.087 176.094 -0.247 0.000 1.051 29 V CA 1.646 63.928 62.300 -0.029 0.000 1.048 29 V CB -1.102 30.748 31.823 0.045 0.000 0.666 29 V HN 0.438 nan 8.190 nan 0.000 0.456 30 c N 0.434 118.745 118.600 -0.482 0.000 2.446 30 c HA -0.052 4.516 4.570 -0.005 0.000 0.277 30 c C 3.106 176.968 174.090 -0.380 0.000 1.275 30 c CA 0.813 56.609 56.329 -0.887 0.000 1.727 30 c CB -1.146 41.065 42.510 -0.498 0.000 2.010 30 c HN 0.575 nan 8.230 nan 0.000 0.486 31 A N 0.546 123.277 122.820 -0.148 0.000 1.883 31 A HA 0.036 4.353 4.320 -0.005 0.000 0.217 31 A C 2.491 179.984 177.584 -0.152 0.000 1.186 31 A CA 2.426 54.405 52.037 -0.097 0.000 0.624 31 A CB -1.259 17.529 19.000 -0.354 0.000 0.822 31 A HN 0.865 nan 8.150 nan 0.000 0.444 32 A N -0.217 122.511 122.820 -0.153 0.000 1.902 32 A HA -0.169 4.148 4.320 -0.005 0.000 0.217 32 A C 2.064 179.509 177.584 -0.232 0.000 1.181 32 A CA 2.461 54.467 52.037 -0.052 0.000 0.623 32 A CB -0.429 18.644 19.000 0.121 0.000 0.818 32 A HN 0.481 nan 8.150 nan 0.000 0.443 33 K N -0.376 119.670 120.400 -0.591 0.000 2.009 33 K HA -0.118 4.199 4.320 -0.005 0.000 0.210 33 K C 1.233 177.281 176.600 -0.921 0.000 1.049 33 K CA 1.955 57.431 56.287 -1.351 0.000 0.929 33 K CB -0.698 30.770 32.500 -1.719 0.000 0.714 33 K HN 0.376 nan 8.250 nan 0.000 0.440 34 F N 1.023 120.777 119.950 -0.327 0.000 2.710 34 F HA 0.141 4.667 4.527 -0.002 0.000 0.298 34 F C 1.998 177.744 175.800 -0.091 0.000 1.137 34 F CA 0.447 58.344 58.000 -0.172 0.000 1.444 34 F CB 0.060 38.989 39.000 -0.118 0.000 1.111 34 F HN 0.091 nan 8.300 nan 0.000 0.580 35 E N -0.333 119.884 120.200 0.028 0.000 2.075 35 E HA -0.011 4.336 4.350 -0.005 0.000 0.190 35 E C 1.856 178.475 176.600 0.031 0.000 0.969 35 E CA 1.508 57.953 56.400 0.075 0.000 0.815 35 E CB -0.239 29.528 29.700 0.111 0.000 0.776 35 E HN 0.364 nan 8.360 nan 0.000 0.457 36 S N -0.351 115.333 115.700 -0.027 0.000 2.787 36 S HA 0.114 4.581 4.470 -0.005 0.000 0.255 36 S C 0.433 174.996 174.600 -0.062 0.000 1.051 36 S CA -0.023 58.171 58.200 -0.009 0.000 1.124 36 S CB 0.217 63.444 63.200 0.045 0.000 1.104 36 S HN 0.056 nan 8.310 nan 0.000 0.623 37 N N 1.341 119.907 118.700 -0.224 0.000 2.735 37 N HA -0.222 4.515 4.740 -0.005 0.000 0.248 37 N C -0.504 174.891 175.510 -0.192 0.000 1.083 37 N CA 0.867 53.706 53.050 -0.352 0.000 0.703 37 N CB -2.342 36.046 38.487 -0.164 0.000 1.005 37 N HN 0.546 nan 8.380 nan 0.000 0.550 38 F N -3.462 116.461 119.950 -0.045 0.000 3.034 38 F HA -0.264 4.261 4.527 -0.004 0.000 0.286 38 F C 0.849 176.705 175.800 0.093 0.000 0.804 38 F CA 0.588 58.593 58.000 0.009 0.000 1.161 38 F CB -2.082 36.946 39.000 0.046 0.000 1.317 38 F HN 0.385 nan 8.300 nan 0.000 0.453 39 N N 0.810 119.636 118.700 0.209 0.000 2.426 39 N HA 0.271 5.008 4.740 -0.005 0.000 0.275 39 N C 1.263 176.870 175.510 0.161 0.000 1.019 39 N CA 0.706 53.859 53.050 0.172 0.000 0.941 39 N CB 1.454 40.004 38.487 0.104 0.000 1.123 39 N HN 0.205 nan 8.380 nan 0.000 0.486 40 T N 0.771 115.434 114.554 0.183 0.000 2.951 40 T HA -0.078 4.269 4.350 -0.005 0.000 0.268 40 T C 0.971 175.745 174.700 0.123 0.000 1.073 40 T CA 1.154 63.349 62.100 0.158 0.000 1.134 40 T CB 0.002 68.981 68.868 0.185 0.000 0.884 40 T HN 0.588 nan 8.240 nan 0.000 0.479 41 Q N 0.836 120.701 119.800 0.107 0.000 2.220 41 Q HA 0.536 4.873 4.340 -0.005 0.000 0.205 41 Q C 0.532 176.586 176.000 0.090 0.000 0.865 41 Q CA -0.421 55.442 55.803 0.100 0.000 0.960 41 Q CB 0.449 29.235 28.738 0.080 0.000 1.097 41 Q HN 0.647 nan 8.270 nan 0.000 0.493 42 A N 1.709 124.578 122.820 0.083 0.000 2.511 42 A HA 0.333 4.650 4.320 -0.005 0.000 0.242 42 A C 0.429 178.036 177.584 0.039 0.000 1.069 42 A CA 0.309 52.379 52.037 0.055 0.000 0.763 42 A CB 0.174 19.204 19.000 0.051 0.000 1.001 42 A HN 0.240 nan 8.150 nan 0.000 0.498 43 T N 0.145 114.693 114.554 -0.010 0.000 2.916 43 T HA 0.702 5.049 4.350 -0.005 0.000 0.305 43 T C -1.047 173.590 174.700 -0.105 0.000 1.119 43 T CA -1.102 60.934 62.100 -0.107 0.000 1.008 43 T CB 1.603 70.385 68.868 -0.145 0.000 1.129 43 T HN 0.536 nan 8.240 nan 0.000 0.480 44 N N 1.019 119.626 118.700 -0.155 0.000 2.336 44 N HA 0.386 5.123 4.740 -0.005 0.000 0.290 44 N C -1.269 174.168 175.510 -0.123 0.000 1.058 44 N CA -0.684 52.308 53.050 -0.097 0.000 0.865 44 N CB 3.021 41.481 38.487 -0.045 0.000 1.581 44 N HN 0.634 nan 8.380 nan 0.000 0.480 45 R N 1.522 121.970 120.500 -0.087 0.000 2.349 45 R HA 0.389 4.726 4.340 -0.005 0.000 0.299 45 R C -0.713 175.558 176.300 -0.047 0.000 1.027 45 R CA -0.318 55.736 56.100 -0.077 0.000 0.958 45 R CB 0.674 30.939 30.300 -0.058 0.000 1.047 45 R HN 0.583 nan 8.270 nan 0.000 0.468 46 N N -0.366 118.308 118.700 -0.043 0.000 2.404 46 N HA 0.132 4.869 4.740 -0.005 0.000 0.297 46 N C 0.785 176.280 175.510 -0.025 0.000 1.163 46 N CA -0.539 52.495 53.050 -0.026 0.000 0.864 46 N CB 1.748 40.224 38.487 -0.019 0.000 1.247 46 N HN 0.589 nan 8.380 nan 0.000 0.510 47 T N -2.762 111.782 114.554 -0.017 0.000 2.849 47 T HA -0.221 4.126 4.350 -0.005 0.000 0.270 47 T C 0.973 175.659 174.700 -0.025 0.000 1.066 47 T CA 1.398 63.488 62.100 -0.017 0.000 1.130 47 T CB -0.408 68.454 68.868 -0.009 0.000 0.864 47 T HN 0.699 nan 8.240 nan 0.000 0.481 48 D N 0.963 121.344 120.400 -0.032 0.000 2.324 48 D HA 0.220 4.857 4.640 -0.005 0.000 0.235 48 D C 1.622 177.883 176.300 -0.064 0.000 1.095 48 D CA 0.531 54.501 54.000 -0.050 0.000 0.871 48 D CB -0.773 39.989 40.800 -0.063 0.000 0.906 48 D HN 0.635 nan 8.370 nan 0.000 0.522 49 G N 0.081 108.851 108.800 -0.050 0.000 2.199 49 G HA2 -0.295 3.662 3.960 -0.005 0.000 0.254 49 G HA3 -0.295 3.662 3.960 -0.005 0.000 0.254 49 G C 0.449 175.319 174.900 -0.050 0.000 0.982 49 G CA 0.490 45.561 45.100 -0.048 0.000 0.632 49 G HN 0.817 nan 8.290 nan 0.000 0.529 50 S N -0.578 115.084 115.700 -0.062 0.000 2.693 50 S HA 0.824 5.291 4.470 -0.005 0.000 0.276 50 S C -0.109 174.458 174.600 -0.056 0.000 1.192 50 S CA 0.476 58.645 58.200 -0.050 0.000 0.994 50 S CB 2.285 65.439 63.200 -0.078 0.000 1.012 50 S HN 0.684 nan 8.310 nan 0.000 0.550 51 T N 1.238 115.752 114.554 -0.067 0.000 2.900 51 T HA 0.468 4.815 4.350 -0.005 0.000 0.295 51 T C -1.636 172.886 174.700 -0.297 0.000 1.044 51 T CA -0.748 61.196 62.100 -0.261 0.000 0.995 51 T CB 1.400 69.965 68.868 -0.505 0.000 1.072 51 T HN 0.622 nan 8.240 nan 0.000 0.473 52 D N 1.582 121.808 120.400 -0.289 0.000 2.198 52 D HA 0.376 5.013 4.640 -0.005 0.000 0.245 52 D C -0.904 175.254 176.300 -0.237 0.000 1.079 52 D CA 0.028 53.963 54.000 -0.108 0.000 0.854 52 D CB 1.098 41.891 40.800 -0.010 0.000 1.148 52 D HN 0.430 nan 8.370 nan 0.000 0.456 53 Y N 0.295 120.650 120.300 0.092 0.000 2.409 53 Y HA 0.488 5.035 4.550 -0.004 0.000 0.343 53 Y C 1.182 177.132 175.900 0.084 0.000 0.973 53 Y CA -0.371 57.777 58.100 0.079 0.000 1.064 53 Y CB 2.112 40.615 38.460 0.072 0.000 1.207 53 Y HN 0.651 nan 8.280 nan 0.000 0.452 54 G N 1.999 110.939 108.800 0.234 0.000 2.642 54 G HA2 -0.318 3.639 3.960 -0.005 0.000 0.231 54 G HA3 -0.318 3.639 3.960 -0.005 0.000 0.231 54 G C 0.642 175.616 174.900 0.123 0.000 1.338 54 G CA 0.060 45.256 45.100 0.161 0.000 0.883 54 G HN 0.858 nan 8.290 nan 0.000 0.570 55 I N -0.784 119.843 120.570 0.094 0.000 2.361 55 I HA -0.016 4.151 4.170 -0.005 0.000 0.251 55 I C 1.743 177.891 176.117 0.053 0.000 1.133 55 I CA 1.153 62.492 61.300 0.065 0.000 1.413 55 I CB -0.113 37.895 38.000 0.013 0.000 1.073 55 I HN 0.332 nan 8.210 nan 0.000 0.424 56 L N 0.808 122.079 121.223 0.081 0.000 2.818 56 L HA 0.193 4.530 4.340 -0.005 0.000 0.243 56 L C 0.350 177.424 176.870 0.340 0.000 1.185 56 L CA 0.361 55.282 54.840 0.135 0.000 0.988 56 L CB -0.709 41.409 42.059 0.097 0.000 1.292 56 L HN 0.343 nan 8.230 nan 0.000 0.519 57 Q N 0.857 120.799 119.800 0.236 0.000 2.417 57 Q HA -0.212 4.126 4.340 -0.005 0.000 0.350 57 Q C 0.145 176.292 176.000 0.245 0.000 1.364 57 Q CA 0.813 56.749 55.803 0.222 0.000 1.024 57 Q CB -1.556 27.297 28.738 0.193 0.000 1.235 57 Q HN 0.452 nan 8.270 nan 0.000 0.388 58 I N 1.254 121.982 120.570 0.263 0.000 2.436 58 I HA 0.026 4.193 4.170 -0.005 0.000 0.289 58 I C 1.353 177.667 176.117 0.327 0.000 1.083 58 I CA -0.031 61.418 61.300 0.247 0.000 1.372 58 I CB 0.301 38.426 38.000 0.208 0.000 1.408 58 I HN 0.168 nan 8.210 nan 0.000 0.516 59 N N 4.359 123.264 118.700 0.341 0.000 2.492 59 N HA -0.048 4.689 4.740 -0.005 0.000 0.260 59 N C 1.075 176.785 175.510 0.333 0.000 1.215 59 N CA 0.155 53.396 53.050 0.318 0.000 0.923 59 N CB 1.120 39.791 38.487 0.306 0.000 1.092 59 N HN 0.702 nan 8.380 nan 0.000 0.448 60 S N 3.250 119.088 115.700 0.229 0.000 2.527 60 S HA -0.019 4.448 4.470 -0.005 0.000 0.222 60 S C 1.681 176.247 174.600 -0.056 0.000 0.985 60 S CA 0.121 58.416 58.200 0.157 0.000 0.921 60 S CB 0.087 63.438 63.200 0.252 0.000 0.772 60 S HN 0.692 nan 8.310 nan 0.000 0.529 61 R N -0.313 120.047 120.500 -0.234 0.000 2.153 61 R HA 0.051 4.388 4.340 -0.005 0.000 0.218 61 R C 1.007 176.857 176.300 -0.751 0.000 1.072 61 R CA 1.389 57.142 56.100 -0.579 0.000 0.990 61 R CB -0.027 29.745 30.300 -0.879 0.000 0.889 61 R HN 0.645 nan 8.270 nan 0.000 0.452 62 W N -2.493 118.602 121.300 -0.342 0.000 2.968 62 W HA 0.235 4.891 4.660 -0.005 0.000 0.253 62 W C 1.180 177.204 176.519 -0.826 0.000 1.150 62 W CA -0.819 56.080 57.345 -0.744 0.000 1.463 62 W CB -0.189 28.497 29.460 -1.291 0.000 0.906 62 W HN -0.010 nan 8.180 nan 0.000 0.650 63 W N 0.312 121.734 121.300 0.203 0.000 2.699 63 W HA 0.220 4.877 4.660 -0.005 0.000 0.267 63 W C 0.985 177.545 176.519 0.068 0.000 1.182 63 W CA 0.288 57.709 57.345 0.126 0.000 1.453 63 W CB -0.481 29.047 29.460 0.115 0.000 1.054 63 W HN -0.307 nan 8.180 nan 0.000 0.595 64 c N -0.266 118.471 118.600 0.228 0.000 2.913 64 c HA 0.687 5.254 4.570 -0.005 0.000 0.322 64 c C -0.485 173.621 174.090 0.027 0.000 1.292 64 c CA -1.291 55.099 56.329 0.103 0.000 1.649 64 c CB 0.966 43.509 42.510 0.055 0.000 2.139 64 c HN 0.198 nan 8.230 nan 0.000 0.475 65 N N 0.807 119.497 118.700 -0.017 0.000 2.424 65 N HA 0.420 5.157 4.740 -0.005 0.000 0.271 65 N C 0.106 175.575 175.510 -0.068 0.000 0.985 65 N CA -0.130 52.901 53.050 -0.033 0.000 0.921 65 N CB 1.039 39.511 38.487 -0.026 0.000 1.149 65 N HN 0.852 nan 8.380 nan 0.000 0.492 66 D N 2.211 122.586 120.400 -0.042 0.000 2.441 66 D HA 0.189 4.826 4.640 -0.005 0.000 0.210 66 D C 1.097 177.395 176.300 -0.004 0.000 1.102 66 D CA 0.379 54.354 54.000 -0.042 0.000 0.840 66 D CB -0.289 40.542 40.800 0.053 0.000 0.990 66 D HN 0.689 nan 8.370 nan 0.000 0.505 67 G N 1.774 110.569 108.800 -0.009 0.000 2.179 67 G HA2 -0.367 3.590 3.960 -0.005 0.000 0.260 67 G HA3 -0.367 3.590 3.960 -0.005 0.000 0.260 67 G C 0.870 175.769 174.900 -0.002 0.000 0.977 67 G CA 0.535 45.630 45.100 -0.008 0.000 0.641 67 G HN 0.611 nan 8.290 nan 0.000 0.533 68 R N -0.778 119.727 120.500 0.007 0.000 2.569 68 R HA 0.438 4.775 4.340 -0.005 0.000 0.422 68 R C -0.040 176.256 176.300 -0.007 0.000 0.980 68 R CA 0.350 56.452 56.100 0.004 0.000 1.164 68 R CB -0.526 29.784 30.300 0.017 0.000 1.520 68 R HN 0.170 nan 8.270 nan 0.000 0.567 69 T N 2.462 117.004 114.554 -0.020 0.000 2.743 69 T HA 0.287 4.634 4.350 -0.005 0.000 0.292 69 T C -1.866 172.788 174.700 -0.077 0.000 0.972 69 T CA -1.585 60.485 62.100 -0.049 0.000 0.967 69 T CB 1.753 70.586 68.868 -0.058 0.000 0.926 69 T HN -0.116 nan 8.240 nan 0.000 0.459 70 P HA -0.207 nan 4.420 nan 0.000 0.222 70 P C 0.945 178.186 177.300 -0.098 0.000 0.821 70 P CA 1.314 64.365 63.100 -0.083 0.000 1.062 70 P CB 0.032 31.679 31.700 -0.088 0.000 0.720 71 G N -1.289 107.428 108.800 -0.138 0.000 4.649 71 G HA2 0.335 4.292 3.960 -0.005 0.000 0.312 71 G HA3 0.335 4.292 3.960 -0.005 0.000 0.312 71 G C -0.283 174.494 174.900 -0.205 0.000 1.403 71 G CA -0.074 44.940 45.100 -0.143 0.000 1.248 71 G HN 0.124 nan 8.290 nan 0.000 0.581 72 S N 0.194 115.787 115.700 -0.178 0.000 2.585 72 S HA 0.455 4.922 4.470 -0.005 0.000 0.273 72 S C 0.593 175.100 174.600 -0.154 0.000 1.339 72 S CA -0.175 57.904 58.200 -0.203 0.000 1.028 72 S CB 1.401 64.517 63.200 -0.141 0.000 0.906 72 S HN 0.544 nan 8.310 nan 0.000 0.528 73 R N 1.013 121.412 120.500 -0.169 0.000 2.873 73 R HA 0.424 4.762 4.340 -0.005 0.000 0.264 73 R C -0.336 175.920 176.300 -0.073 0.000 1.026 73 R CA -0.553 55.489 56.100 -0.095 0.000 1.002 73 R CB 1.127 31.388 30.300 -0.064 0.000 1.174 73 R HN 0.697 nan 8.270 nan 0.000 0.488 74 N N 2.148 120.831 118.700 -0.029 0.000 2.703 74 N HA 0.064 4.801 4.740 -0.005 0.000 0.283 74 N C 0.008 175.551 175.510 0.055 0.000 1.851 74 N CA -0.022 53.039 53.050 0.018 0.000 0.826 74 N CB 0.575 39.070 38.487 0.013 0.000 1.239 74 N HN 0.293 nan 8.380 nan 0.000 0.495 75 L N 0.271 121.528 121.223 0.056 0.000 2.265 75 L HA -0.045 4.292 4.340 -0.005 0.000 0.215 75 L C 1.774 178.797 176.870 0.254 0.000 1.117 75 L CA 1.242 56.156 54.840 0.124 0.000 0.782 75 L CB -0.515 41.541 42.059 -0.005 0.000 0.914 75 L HN 0.602 nan 8.230 nan 0.000 0.441 76 c N -1.294 117.478 118.600 0.288 0.000 2.799 76 c HA 0.188 4.755 4.570 -0.005 0.000 0.267 76 c C 1.357 175.521 174.090 0.124 0.000 1.257 76 c CA -0.614 55.848 56.329 0.222 0.000 1.702 76 c CB -1.375 41.273 42.510 0.231 0.000 1.934 76 c HN 0.694 nan 8.230 nan 0.000 0.594 77 N N 0.744 119.505 118.700 0.101 0.000 2.714 77 N HA -0.228 4.510 4.740 -0.005 0.000 0.253 77 N C -0.813 174.721 175.510 0.041 0.000 1.024 77 N CA 0.562 53.647 53.050 0.058 0.000 0.726 77 N CB -0.689 37.828 38.487 0.049 0.000 0.908 77 N HN 0.609 nan 8.380 nan 0.000 0.542 78 I N 0.417 121.010 120.570 0.040 0.000 2.827 78 I HA 0.513 4.681 4.170 -0.005 0.000 0.298 78 I C -2.422 173.689 176.117 -0.010 0.000 1.235 78 I CA -1.803 59.507 61.300 0.015 0.000 1.021 78 I CB 2.297 40.309 38.000 0.021 0.000 1.259 78 I HN -0.099 nan 8.210 nan 0.000 0.427 79 P HA 0.137 nan 4.420 nan 0.000 0.275 79 P C 0.373 177.591 177.300 -0.136 0.000 1.228 79 P CA -0.096 62.960 63.100 -0.075 0.000 0.786 79 P CB 1.025 32.687 31.700 -0.063 0.000 0.927 80 c N 1.203 119.647 118.600 -0.259 0.000 2.432 80 c HA -0.113 4.455 4.570 -0.005 0.000 0.280 80 c C 2.994 176.800 174.090 -0.473 0.000 1.353 80 c CA 1.618 57.632 56.329 -0.525 0.000 1.766 80 c CB -1.802 39.996 42.510 -1.185 0.000 1.924 80 c HN 0.709 nan 8.230 nan 0.000 0.509 81 S N 2.231 117.754 115.700 -0.295 0.000 2.383 81 S HA -0.151 4.316 4.470 -0.005 0.000 0.229 81 S C 1.965 176.521 174.600 -0.075 0.000 1.030 81 S CA 1.416 59.530 58.200 -0.143 0.000 1.002 81 S CB -0.613 62.539 63.200 -0.080 0.000 0.829 81 S HN 0.642 nan 8.310 nan 0.000 0.467 82 A N 1.446 124.222 122.820 -0.072 0.000 2.125 82 A HA 0.225 4.543 4.320 -0.005 0.000 0.219 82 A C 2.090 179.662 177.584 -0.021 0.000 1.156 82 A CA 0.970 52.986 52.037 -0.035 0.000 0.671 82 A CB -0.729 18.252 19.000 -0.031 0.000 0.794 82 A HN 0.601 nan 8.150 nan 0.000 0.459 83 L N -1.090 120.117 121.223 -0.027 0.000 2.558 83 L HA 0.134 4.471 4.340 -0.005 0.000 0.225 83 L C 1.204 178.109 176.870 0.059 0.000 1.128 83 L CA 0.154 55.004 54.840 0.018 0.000 0.868 83 L CB -0.129 41.956 42.059 0.044 0.000 1.006 83 L HN 0.321 nan 8.230 nan 0.000 0.454 84 L N -0.444 120.811 121.223 0.054 0.000 2.653 84 L HA 0.138 4.475 4.340 -0.005 0.000 0.231 84 L C 1.209 178.120 176.870 0.068 0.000 1.153 84 L CA -0.213 54.679 54.840 0.087 0.000 0.933 84 L CB -0.052 42.070 42.059 0.105 0.000 1.175 84 L HN 0.224 nan 8.230 nan 0.000 0.473 85 S N -1.513 114.218 115.700 0.052 0.000 2.693 85 S HA 0.176 4.643 4.470 -0.005 0.000 0.276 85 S C 1.330 175.977 174.600 0.078 0.000 1.192 85 S CA -0.067 58.163 58.200 0.050 0.000 0.994 85 S CB 1.622 64.840 63.200 0.031 0.000 1.012 85 S HN 0.232 nan 8.310 nan 0.000 0.550 86 S N -0.485 115.258 115.700 0.072 0.000 2.453 86 S HA -0.027 4.440 4.470 -0.005 0.000 0.231 86 S C 0.359 175.055 174.600 0.159 0.000 1.005 86 S CA 0.669 58.928 58.200 0.098 0.000 0.949 86 S CB -0.703 62.505 63.200 0.013 0.000 0.774 86 S HN 0.849 nan 8.310 nan 0.000 0.510 87 D N 2.041 122.499 120.400 0.097 0.000 2.365 87 D HA 0.207 4.844 4.640 -0.005 0.000 0.237 87 D C 1.108 177.422 176.300 0.024 0.000 1.190 87 D CA -0.699 53.352 54.000 0.085 0.000 0.867 87 D CB 0.340 41.171 40.800 0.052 0.000 1.050 87 D HN 0.426 nan 8.370 nan 0.000 0.491 88 I N 0.783 121.340 120.570 -0.023 0.000 3.083 88 I HA -0.117 4.050 4.170 -0.005 0.000 0.273 88 I C 1.247 177.175 176.117 -0.315 0.000 1.297 88 I CA 0.230 61.420 61.300 -0.182 0.000 1.452 88 I CB -0.549 37.262 38.000 -0.315 0.000 1.078 88 I HN 0.134 nan 8.210 nan 0.000 0.484 89 T N 2.080 116.448 114.554 -0.310 0.000 2.620 89 T HA -0.302 4.045 4.350 -0.005 0.000 0.267 89 T C 2.176 176.764 174.700 -0.187 0.000 1.044 89 T CA 2.260 64.180 62.100 -0.298 0.000 1.161 89 T CB -0.522 68.318 68.868 -0.047 0.000 0.862 89 T HN 0.659 nan 8.240 nan 0.000 0.438 90 A N 1.298 124.055 122.820 -0.105 0.000 1.908 90 A HA -0.130 4.187 4.320 -0.005 0.000 0.218 90 A C 2.650 180.188 177.584 -0.077 0.000 1.181 90 A CA 2.156 54.153 52.037 -0.067 0.000 0.627 90 A CB -0.946 18.034 19.000 -0.035 0.000 0.818 90 A HN 0.465 nan 8.150 nan 0.000 0.445 91 S N -0.572 115.071 115.700 -0.094 0.000 2.368 91 S HA -0.119 4.348 4.470 -0.005 0.000 0.225 91 S C 1.906 176.423 174.600 -0.138 0.000 1.030 91 S CA 1.384 59.538 58.200 -0.077 0.000 0.999 91 S CB -0.469 62.687 63.200 -0.074 0.000 0.844 91 S HN 0.346 nan 8.310 nan 0.000 0.459 92 V N 3.089 122.853 119.914 -0.250 0.000 2.295 92 V HA -0.177 3.940 4.120 -0.005 0.000 0.246 92 V C 2.075 178.001 176.094 -0.279 0.000 1.049 92 V CA 1.654 63.747 62.300 -0.344 0.000 1.024 92 V CB -0.824 30.709 31.823 -0.483 0.000 0.648 92 V HN 0.418 nan 8.190 nan 0.000 0.447 93 N N -0.614 117.966 118.700 -0.200 0.000 2.166 93 N HA -0.177 4.560 4.740 -0.005 0.000 0.186 93 N C 1.807 177.260 175.510 -0.094 0.000 1.019 93 N CA 1.723 54.689 53.050 -0.139 0.000 0.856 93 N CB -0.869 37.570 38.487 -0.080 0.000 0.993 93 N HN 0.588 nan 8.380 nan 0.000 0.426 94 c N 0.781 119.340 118.600 -0.069 0.000 2.486 94 c HA 0.245 4.813 4.570 -0.005 0.000 0.279 94 c C 2.748 176.792 174.090 -0.077 0.000 1.302 94 c CA 0.812 57.120 56.329 -0.035 0.000 1.720 94 c CB -1.175 41.339 42.510 0.008 0.000 2.030 94 c HN 0.456 nan 8.230 nan 0.000 0.490 95 A N 0.465 123.261 122.820 -0.039 0.000 1.940 95 A HA -0.215 4.102 4.320 -0.005 0.000 0.219 95 A C 2.181 179.821 177.584 0.094 0.000 1.176 95 A CA 1.965 54.073 52.037 0.117 0.000 0.631 95 A CB -0.607 18.443 19.000 0.084 0.000 0.814 95 A HN 0.773 nan 8.150 nan 0.000 0.446 96 K N -0.337 120.003 120.400 -0.099 0.000 2.147 96 K HA -0.119 4.198 4.320 -0.005 0.000 0.205 96 K C 2.013 178.687 176.600 0.123 0.000 1.049 96 K CA 1.590 57.828 56.287 -0.082 0.000 0.936 96 K CB -0.114 32.160 32.500 -0.378 0.000 0.722 96 K HN 0.473 nan 8.250 nan 0.000 0.446 97 K N 0.545 120.963 120.400 0.029 0.000 2.062 97 K HA -0.020 4.297 4.320 -0.005 0.000 0.205 97 K C 2.042 178.620 176.600 -0.036 0.000 1.051 97 K CA 1.012 57.328 56.287 0.049 0.000 0.941 97 K CB -0.031 32.511 32.500 0.070 0.000 0.719 97 K HN 0.075 nan 8.250 nan 0.000 0.440 98 I N 0.540 120.934 120.570 -0.294 0.000 2.179 98 I HA -0.244 3.923 4.170 -0.005 0.000 0.242 98 I C 2.288 178.298 176.117 -0.179 0.000 1.088 98 I CA 0.922 61.847 61.300 -0.625 0.000 1.357 98 I CB -0.279 37.089 38.000 -1.053 0.000 1.051 98 I HN -0.033 nan 8.210 nan 0.000 0.409 99 V N -0.005 119.957 119.914 0.081 0.000 2.913 99 V HA -0.177 3.940 4.120 -0.005 0.000 0.260 99 V C 2.003 178.200 176.094 0.171 0.000 1.098 99 V CA 1.891 64.311 62.300 0.200 0.000 1.121 99 V CB -0.100 31.986 31.823 0.439 0.000 0.714 99 V HN 0.363 nan 8.190 nan 0.000 0.487 100 S N -0.563 115.228 115.700 0.152 0.000 2.556 100 S HA 0.051 4.518 4.470 -0.005 0.000 0.216 100 S C 1.069 175.724 174.600 0.092 0.000 0.970 100 S CA 0.344 58.617 58.200 0.121 0.000 0.912 100 S CB 0.064 63.346 63.200 0.137 0.000 0.790 100 S HN 0.639 nan 8.310 nan 0.000 0.504 101 D N 0.633 121.086 120.400 0.088 0.000 2.346 101 D HA 0.294 4.931 4.640 -0.005 0.000 0.206 101 D C 1.483 177.815 176.300 0.054 0.000 1.001 101 D CA 0.787 54.845 54.000 0.097 0.000 0.871 101 D CB 0.486 41.406 40.800 0.200 0.000 0.943 101 D HN 0.447 nan 8.370 nan 0.000 0.518 102 G N 0.386 109.209 108.800 0.039 0.000 3.206 102 G HA2 -0.122 3.835 3.960 -0.005 0.000 0.111 102 G HA3 -0.122 3.835 3.960 -0.005 0.000 0.111 102 G C -0.699 174.218 174.900 0.028 0.000 1.043 102 G CA -0.412 44.701 45.100 0.021 0.000 1.273 102 G HN 0.157 nan 8.290 nan 0.000 0.502 103 N N 2.034 120.743 118.700 0.015 0.000 3.052 103 N HA 0.445 5.182 4.740 -0.005 0.000 0.302 103 N C 1.259 176.794 175.510 0.043 0.000 1.332 103 N CA 0.962 54.034 53.050 0.037 0.000 1.129 103 N CB 0.318 38.823 38.487 0.030 0.000 1.436 103 N HN 1.197 nan 8.380 nan 0.000 0.536 104 G N 1.643 110.486 108.800 0.072 0.000 2.698 104 G HA2 -0.413 3.545 3.960 -0.005 0.000 0.337 104 G HA3 -0.413 3.545 3.960 -0.005 0.000 0.337 104 G C 0.747 175.537 174.900 -0.184 0.000 1.286 104 G CA 0.933 46.077 45.100 0.073 0.000 1.000 104 G HN 0.447 nan 8.290 nan 0.000 0.547 105 M N 1.746 120.975 119.600 -0.619 0.000 2.494 105 M HA 0.136 4.613 4.480 -0.005 0.000 0.232 105 M C 1.683 177.823 176.300 -0.267 0.000 1.137 105 M CA 0.037 54.875 55.300 -0.770 0.000 1.012 105 M CB -0.040 31.247 32.600 -2.189 0.000 1.567 105 M HN 0.382 nan 8.290 nan 0.000 0.486 106 N N 1.156 119.839 118.700 -0.028 0.000 2.573 106 N HA -0.044 4.693 4.740 -0.005 0.000 0.187 106 N C 1.563 177.107 175.510 0.056 0.000 1.107 106 N CA 0.762 53.922 53.050 0.183 0.000 0.918 106 N CB 0.062 38.643 38.487 0.157 0.000 0.966 106 N HN 0.358 nan 8.380 nan 0.000 0.448 107 A N -0.043 122.705 122.820 -0.119 0.000 2.067 107 A HA -0.086 4.231 4.320 -0.005 0.000 0.219 107 A C 0.617 177.950 177.584 -0.418 0.000 1.158 107 A CA 0.469 52.283 52.037 -0.372 0.000 0.661 107 A CB -0.145 18.384 19.000 -0.785 0.000 0.801 107 A HN 0.268 nan 8.150 nan 0.000 0.452 108 W N -0.198 121.082 121.300 -0.033 0.000 2.283 108 W HA 0.361 5.017 4.660 -0.006 0.000 0.317 108 W C 1.089 177.675 176.519 0.112 0.000 1.042 108 W CA -0.848 56.511 57.345 0.024 0.000 1.348 108 W CB 1.130 30.570 29.460 -0.033 0.000 1.216 108 W HN 0.031 nan 8.180 nan 0.000 0.404 109 V N 5.028 125.075 119.914 0.222 0.000 2.282 109 V HA -0.336 3.781 4.120 -0.005 0.000 0.249 109 V C 2.090 178.284 176.094 0.167 0.000 1.057 109 V CA 3.133 65.532 62.300 0.164 0.000 1.032 109 V CB -0.443 31.441 31.823 0.101 0.000 0.645 109 V HN 0.620 nan 8.190 nan 0.000 0.447 110 A N -1.278 121.658 122.820 0.194 0.000 1.940 110 A HA -0.294 4.023 4.320 -0.005 0.000 0.219 110 A C 1.951 179.622 177.584 0.146 0.000 1.176 110 A CA 2.153 54.279 52.037 0.148 0.000 0.631 110 A CB -1.117 18.006 19.000 0.205 0.000 0.814 110 A HN 0.906 nan 8.150 nan 0.000 0.446 111 W N 0.508 121.838 121.300 0.051 0.000 2.409 111 W HA -0.100 4.559 4.660 -0.001 0.000 0.299 111 W C 2.329 178.835 176.519 -0.021 0.000 1.203 111 W CA 1.623 58.962 57.345 -0.011 0.000 1.298 111 W CB -0.100 29.320 29.460 -0.067 0.000 1.127 111 W HN 0.227 nan 8.180 nan 0.000 0.528 112 R N 0.093 120.681 120.500 0.147 0.000 2.080 112 R HA -0.195 4.143 4.340 -0.005 0.000 0.236 112 R C 1.907 178.078 176.300 -0.215 0.000 1.137 112 R CA 1.921 57.978 56.100 -0.072 0.000 0.943 112 R CB -0.898 29.457 30.300 0.091 0.000 0.846 112 R HN 0.202 nan 8.270 nan 0.000 0.431 113 N N 0.023 118.648 118.700 -0.124 0.000 2.142 113 N HA -0.098 4.639 4.740 -0.005 0.000 0.186 113 N C 1.617 176.981 175.510 -0.244 0.000 1.023 113 N CA 1.188 54.146 53.050 -0.154 0.000 0.852 113 N CB -0.005 38.420 38.487 -0.103 0.000 0.998 113 N HN 0.123 nan 8.380 nan 0.000 0.424 114 R N -0.864 119.446 120.500 -0.317 0.000 2.279 114 R HA 0.307 4.644 4.340 -0.005 0.000 0.195 114 R C 1.574 177.675 176.300 -0.333 0.000 0.905 114 R CA 0.179 56.007 56.100 -0.453 0.000 1.044 114 R CB -0.351 29.364 30.300 -0.976 0.000 1.056 114 R HN 0.280 nan 8.270 nan 0.000 0.535 115 c N 0.526 118.902 118.600 -0.373 0.000 2.464 115 c HA 0.237 4.804 4.570 -0.005 0.000 0.348 115 c C 1.235 174.976 174.090 -0.582 0.000 1.367 115 c CA -0.672 55.441 56.329 -0.359 0.000 2.012 115 c CB 0.062 42.366 42.510 -0.342 0.000 2.434 115 c HN 0.271 nan 8.230 nan 0.000 0.536 116 K N 1.548 121.284 120.400 -1.106 0.000 2.473 116 K HA 0.259 4.576 4.320 -0.005 0.000 0.277 116 K C 1.020 177.375 176.600 -0.408 0.000 1.052 116 K CA 1.265 56.957 56.287 -0.993 0.000 1.114 116 K CB -0.401 31.416 32.500 -1.138 0.000 0.869 116 K HN 0.709 nan 8.250 nan 0.000 0.481 117 G N 2.632 111.299 108.800 -0.221 0.000 2.136 117 G HA2 -0.267 3.691 3.960 -0.005 0.000 0.242 117 G HA3 -0.267 3.691 3.960 -0.005 0.000 0.242 117 G C 0.025 174.885 174.900 -0.066 0.000 0.989 117 G CA 0.503 45.540 45.100 -0.105 0.000 0.682 117 G HN 0.897 nan 8.290 nan 0.000 0.522 118 T N -3.033 111.492 114.554 -0.048 0.000 2.910 118 T HA 0.582 4.929 4.350 -0.005 0.000 0.287 118 T C -0.327 174.409 174.700 0.060 0.000 1.050 118 T CA 0.073 62.177 62.100 0.007 0.000 1.011 118 T CB 2.238 71.124 68.868 0.030 0.000 1.195 118 T HN 0.064 nan 8.240 nan 0.000 0.540 119 D N 1.305 121.743 120.400 0.062 0.000 2.545 119 D HA 0.157 4.794 4.640 -0.005 0.000 0.227 119 D C 1.615 177.996 176.300 0.134 0.000 1.150 119 D CA -0.297 53.745 54.000 0.070 0.000 1.046 119 D CB -0.296 40.517 40.800 0.022 0.000 1.098 119 D HN 0.541 nan 8.370 nan 0.000 0.502 120 V N 1.207 121.256 119.914 0.223 0.000 3.078 120 V HA -0.169 3.948 4.120 -0.005 0.000 0.265 120 V C 1.921 178.248 176.094 0.389 0.000 1.122 120 V CA 1.194 63.748 62.300 0.424 0.000 1.141 120 V CB -0.781 31.258 31.823 0.360 0.000 0.735 120 V HN 0.464 nan 8.190 nan 0.000 0.498 121 Q N 0.688 120.612 119.800 0.207 0.000 2.291 121 Q HA -0.046 4.291 4.340 -0.005 0.000 0.205 121 Q C 2.202 178.260 176.000 0.096 0.000 0.970 121 Q CA 1.341 57.236 55.803 0.153 0.000 0.876 121 Q CB -0.299 28.498 28.738 0.098 0.000 0.935 121 Q HN 0.766 nan 8.270 nan 0.000 0.455 122 A N -0.198 122.623 122.820 0.002 0.000 2.019 122 A HA -0.176 4.141 4.320 -0.005 0.000 0.219 122 A C 1.251 178.710 177.584 -0.209 0.000 1.164 122 A CA 1.030 52.969 52.037 -0.163 0.000 0.644 122 A CB -0.921 17.888 19.000 -0.319 0.000 0.805 122 A HN 0.649 nan 8.150 nan 0.000 0.449 123 W N 0.095 121.444 121.300 0.082 0.000 2.595 123 W HA 0.076 4.732 4.660 -0.006 0.000 0.257 123 W C 1.721 178.280 176.519 0.067 0.000 1.267 123 W CA 0.819 58.219 57.345 0.091 0.000 1.300 123 W CB -0.183 29.348 29.460 0.119 0.000 1.120 123 W HN 0.500 nan 8.180 nan 0.000 0.618 124 I N -2.385 118.320 120.570 0.224 0.000 4.018 124 I HA 0.322 4.489 4.170 -0.005 0.000 0.337 124 I C 0.677 176.843 176.117 0.082 0.000 1.327 124 I CA -0.420 60.967 61.300 0.146 0.000 1.100 124 I CB -0.268 37.815 38.000 0.138 0.000 1.025 124 I HN -0.334 nan 8.210 nan 0.000 0.396 125 R N 2.362 122.894 120.500 0.053 0.000 2.442 125 R HA 0.400 4.737 4.340 -0.005 0.000 0.291 125 R C 0.997 177.308 176.300 0.018 0.000 1.069 125 R CA 0.811 56.925 56.100 0.023 0.000 1.022 125 R CB 0.717 31.015 30.300 -0.003 0.000 0.976 125 R HN 0.538 nan 8.270 nan 0.000 0.443 126 G N 1.593 110.404 108.800 0.018 0.000 2.176 126 G HA2 -0.252 3.705 3.960 -0.005 0.000 0.232 126 G HA3 -0.252 3.705 3.960 -0.005 0.000 0.232 126 G C 0.012 174.925 174.900 0.022 0.000 0.986 126 G CA -0.301 44.809 45.100 0.016 0.000 0.643 126 G HN 0.622 nan 8.290 nan 0.000 0.522 127 c N 1.706 120.323 118.600 0.028 0.000 2.397 127 c HA 0.831 5.398 4.570 -0.005 0.000 0.343 127 c C 0.595 174.699 174.090 0.023 0.000 1.188 127 c CA -1.233 55.113 56.329 0.028 0.000 1.992 127 c CB 1.411 43.942 42.510 0.036 0.000 2.358 127 c HN 0.557 nan 8.230 nan 0.000 0.518 128 R N 2.408 122.919 120.500 0.018 0.000 2.204 128 R HA 0.719 5.056 4.340 -0.005 0.000 0.341 128 R C -1.299 175.009 176.300 0.014 0.000 1.035 128 R CA 0.027 56.136 56.100 0.014 0.000 0.887 128 R CB -0.048 30.258 30.300 0.010 0.000 1.114 128 R HN 0.702 nan 8.270 nan 0.000 0.473 129 L N 0.000 121.232 121.223 0.015 0.000 2.949 129 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 129 L CA 0.000 54.848 54.840 0.013 0.000 0.813 129 L CB 0.000 42.072 42.059 0.021 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502