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 1xps_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 0.000 176.611 176.600 0.019 0.000 0.988 1 K CA 0.000 56.296 56.287 0.015 0.000 0.838 1 K CB 0.000 32.509 32.500 0.015 0.000 1.064 2 E N 2.572 122.784 120.200 0.021 0.000 2.145 2 E HA 0.199 4.549 4.350 0.000 0.000 0.262 2 E C -0.593 176.026 176.600 0.032 0.000 0.883 2 E CA -0.578 55.838 56.400 0.027 0.000 0.748 2 E CB 1.220 30.936 29.700 0.025 0.000 1.140 2 E HN 0.616 nan 8.360 nan 0.000 0.417 3 T N 0.704 115.280 114.554 0.036 0.000 2.813 3 T HA 0.233 4.584 4.350 0.000 0.000 0.297 3 T C 1.381 176.114 174.700 0.054 0.000 1.036 3 T CA -0.009 62.114 62.100 0.039 0.000 1.044 3 T CB 1.511 70.400 68.868 0.035 0.000 0.993 3 T HN 0.427 nan 8.240 nan 0.000 0.535 4 A N 1.171 124.023 122.820 0.054 0.000 1.978 4 A HA 0.122 4.442 4.320 0.000 0.000 0.220 4 A C 2.619 180.274 177.584 0.118 0.000 1.170 4 A CA 1.883 53.967 52.037 0.079 0.000 0.636 4 A CB -1.498 17.537 19.000 0.058 0.000 0.810 4 A HN 1.231 nan 8.150 nan 0.000 0.448 5 A N -0.368 122.503 122.820 0.085 0.000 1.929 5 A HA 0.268 4.588 4.320 0.000 0.000 0.216 5 A C 2.478 180.158 177.584 0.161 0.000 1.176 5 A CA 1.745 53.844 52.037 0.104 0.000 0.628 5 A CB -0.894 18.128 19.000 0.037 0.000 0.816 5 A HN 0.993 nan 8.150 nan 0.000 0.444 6 A N -0.037 122.848 122.820 0.108 0.000 1.898 6 A HA -0.125 4.195 4.320 0.000 0.000 0.216 6 A C 2.107 179.752 177.584 0.100 0.000 1.181 6 A CA 1.622 53.715 52.037 0.094 0.000 0.620 6 A CB -0.375 18.660 19.000 0.060 0.000 0.819 6 A HN 0.439 nan 8.150 nan 0.000 0.442 7 K N -1.339 119.123 120.400 0.102 0.000 2.097 7 K HA -0.142 4.178 4.320 0.000 0.000 0.206 7 K C 1.788 178.450 176.600 0.103 0.000 1.049 7 K CA 1.489 57.824 56.287 0.081 0.000 0.933 7 K CB -0.433 32.118 32.500 0.084 0.000 0.717 7 K HN 0.573 nan 8.250 nan 0.000 0.442 8 F N 2.787 122.783 119.950 0.077 0.000 2.134 8 F HA -0.188 4.339 4.527 0.000 0.000 0.299 8 F C 1.986 177.862 175.800 0.127 0.000 1.097 8 F CA 1.545 59.642 58.000 0.161 0.000 1.264 8 F CB -0.007 39.076 39.000 0.138 0.000 1.001 8 F HN 0.051 nan 8.300 nan 0.000 0.479 9 E N 0.092 120.391 120.200 0.165 0.000 2.051 9 E HA -0.271 4.079 4.350 0.000 0.000 0.192 9 E C 2.341 178.913 176.600 -0.046 0.000 0.991 9 E CA 1.367 57.807 56.400 0.066 0.000 0.799 9 E CB -0.363 29.417 29.700 0.133 0.000 0.748 9 E HN 0.411 nan 8.360 nan 0.000 0.449 10 R N 1.047 121.526 120.500 -0.035 0.000 2.081 10 R HA -0.186 4.154 4.340 0.000 0.000 0.235 10 R C 2.168 178.387 176.300 -0.135 0.000 1.131 10 R CA 1.672 57.741 56.100 -0.050 0.000 0.960 10 R CB 0.005 30.285 30.300 -0.032 0.000 0.856 10 R HN 0.214 nan 8.270 nan 0.000 0.436 11 Q N -1.310 118.308 119.800 -0.303 0.000 2.172 11 Q HA -0.101 4.239 4.340 0.000 0.000 0.200 11 Q C 1.147 176.526 176.000 -1.036 0.000 0.964 11 Q CA 0.978 56.402 55.803 -0.633 0.000 0.855 11 Q CB 0.288 28.543 28.738 -0.806 0.000 0.918 11 Q HN 0.636 nan 8.270 nan 0.000 0.444 12 H N -2.047 116.700 119.070 -0.539 0.000 3.241 12 H HA 0.242 4.798 4.556 0.000 0.000 0.260 12 H C 0.218 175.354 175.328 -0.320 0.000 1.084 12 H CA -0.026 55.627 56.048 -0.658 0.000 1.203 12 H CB 0.864 30.015 29.762 -1.017 0.000 1.524 12 H HN 0.099 nan 8.280 nan 0.000 0.521 13 M N 1.446 120.995 119.600 -0.084 0.000 2.264 13 M HA 0.221 4.701 4.480 0.000 0.000 0.352 13 M C -0.520 175.842 176.300 0.104 0.000 1.173 13 M CA -0.154 55.165 55.300 0.032 0.000 1.075 13 M CB 1.410 34.046 32.600 0.060 0.000 1.621 13 M HN -0.013 nan 8.290 nan 0.000 0.457 14 D N 0.810 121.271 120.400 0.100 0.000 2.668 14 D HA 0.283 4.923 4.640 0.000 0.000 0.247 14 D C -0.027 176.383 176.300 0.184 0.000 1.268 14 D CA -0.011 54.070 54.000 0.135 0.000 0.842 14 D CB 0.754 41.656 40.800 0.171 0.000 1.399 14 D HN 0.440 nan 8.370 nan 0.000 0.530 15 S N -0.277 115.495 115.700 0.120 0.000 2.555 15 S HA -0.103 4.367 4.470 0.000 0.000 0.230 15 S C 2.017 176.665 174.600 0.080 0.000 0.978 15 S CA 0.748 59.011 58.200 0.104 0.000 0.934 15 S CB 0.062 63.307 63.200 0.075 0.000 0.766 15 S HN 0.561 nan 8.310 nan 0.000 0.533 16 S N 0.657 116.403 115.700 0.076 0.000 2.447 16 S HA -0.017 4.453 4.470 0.000 0.000 0.233 16 S C 0.842 175.450 174.600 0.014 0.000 1.006 16 S CA 0.820 59.044 58.200 0.041 0.000 0.957 16 S CB -0.165 63.055 63.200 0.033 0.000 0.773 16 S HN 0.350 nan 8.310 nan 0.000 0.507 17 T N 0.414 114.969 114.554 0.001 0.000 2.900 17 T HA 0.506 4.857 4.350 0.000 0.000 0.295 17 T C 0.859 175.446 174.700 -0.188 0.000 1.044 17 T CA -0.096 61.937 62.100 -0.112 0.000 0.995 17 T CB 1.858 70.618 68.868 -0.180 0.000 1.072 17 T HN 0.266 nan 8.240 nan 0.000 0.473 18 S N 2.257 117.845 115.700 -0.187 0.000 2.481 18 S HA 0.499 4.969 4.470 0.000 0.000 0.231 18 S C 0.782 175.207 174.600 -0.291 0.000 0.996 18 S CA 0.350 58.456 58.200 -0.157 0.000 0.942 18 S CB -0.159 62.984 63.200 -0.095 0.000 0.768 18 S HN 1.229 nan 8.310 nan 0.000 0.520 19 A N -0.016 122.482 122.820 -0.537 0.000 2.544 19 A HA 0.739 5.059 4.320 0.000 0.000 0.291 19 A C -0.655 176.472 177.584 -0.762 0.000 1.055 19 A CA -0.564 51.091 52.037 -0.637 0.000 0.651 19 A CB -0.034 18.799 19.000 -0.277 0.000 1.296 19 A HN 1.090 nan 8.150 nan 0.000 0.431 20 A N 0.826 123.218 122.820 -0.713 0.000 2.545 20 A HA 0.450 4.771 4.320 0.000 0.000 0.253 20 A C 1.346 178.710 177.584 -0.367 0.000 1.074 20 A CA 0.611 52.181 52.037 -0.777 0.000 0.760 20 A CB -0.488 18.201 19.000 -0.517 0.000 1.005 20 A HN 1.966 nan 8.150 nan 0.000 0.506 21 S N 1.802 117.350 115.700 -0.252 0.000 2.428 21 S HA 0.085 4.555 4.470 0.000 0.000 0.230 21 S C 0.894 175.471 174.600 -0.039 0.000 1.014 21 S CA 0.701 58.840 58.200 -0.102 0.000 0.957 21 S CB -0.536 62.640 63.200 -0.039 0.000 0.784 21 S HN 1.716 nan 8.310 nan 0.000 0.499 22 S N 0.369 116.075 115.700 0.010 0.000 2.656 22 S HA 0.513 4.983 4.470 0.000 0.000 0.273 22 S C 0.547 175.184 174.600 0.063 0.000 1.168 22 S CA -0.158 58.060 58.200 0.030 0.000 0.817 22 S CB 1.089 64.312 63.200 0.038 0.000 1.146 22 S HN 0.300 nan 8.310 nan 0.000 0.475 23 S N 0.081 115.812 115.700 0.052 0.000 2.555 23 S HA -0.011 4.459 4.470 0.000 0.000 0.230 23 S C 0.907 175.561 174.600 0.089 0.000 0.978 23 S CA 1.225 59.465 58.200 0.065 0.000 0.934 23 S CB -0.793 62.434 63.200 0.044 0.000 0.766 23 S HN 0.712 nan 8.310 nan 0.000 0.533 24 N N -0.053 118.699 118.700 0.086 0.000 2.236 24 N HA 0.179 4.919 4.740 0.000 0.000 0.196 24 N C 0.859 176.416 175.510 0.078 0.000 1.114 24 N CA -0.309 52.785 53.050 0.074 0.000 0.859 24 N CB -0.325 38.186 38.487 0.041 0.000 0.982 24 N HN 0.491 nan 8.380 nan 0.000 0.493 25 Y N 0.288 120.576 120.300 -0.020 0.000 2.081 25 Y HA -0.341 4.210 4.550 0.000 0.000 0.280 25 Y C 2.078 177.934 175.900 -0.073 0.000 1.163 25 Y CA 1.847 59.911 58.100 -0.060 0.000 1.135 25 Y CB -0.575 37.846 38.460 -0.066 0.000 0.970 25 Y HN 0.143 nan 8.280 nan 0.000 0.498 26 c N 0.809 119.431 118.600 0.036 0.000 2.429 26 c HA -0.190 4.380 4.570 0.000 0.000 0.277 26 c C 2.546 176.583 174.090 -0.090 0.000 1.262 26 c CA 1.351 57.650 56.329 -0.050 0.000 1.733 26 c CB -1.413 41.179 42.510 0.136 0.000 2.010 26 c HN 0.641 nan 8.230 nan 0.000 0.483 27 N N 0.674 119.405 118.700 0.052 0.000 2.069 27 N HA -0.140 4.601 4.740 0.000 0.000 0.191 27 N C 1.820 177.317 175.510 -0.022 0.000 1.031 27 N CA 1.397 54.513 53.050 0.110 0.000 0.852 27 N CB -0.510 38.036 38.487 0.099 0.000 1.018 27 N HN 0.654 nan 8.380 nan 0.000 0.423 28 Q N -0.392 119.340 119.800 -0.114 0.000 2.016 28 Q HA 0.010 4.350 4.340 0.000 0.000 0.200 28 Q C 1.964 177.813 176.000 -0.251 0.000 0.978 28 Q CA 1.047 56.751 55.803 -0.165 0.000 0.833 28 Q CB -0.049 28.578 28.738 -0.185 0.000 0.895 28 Q HN 0.304 nan 8.270 nan 0.000 0.427 29 M N -0.319 119.006 119.600 -0.458 0.000 2.175 29 M HA -0.077 4.403 4.480 0.000 0.000 0.264 29 M C 2.080 178.236 176.300 -0.240 0.000 1.063 29 M CA 1.170 56.143 55.300 -0.544 0.000 1.119 29 M CB -0.595 31.273 32.600 -1.220 0.000 1.377 29 M HN 0.309 nan 8.290 nan 0.000 0.415 30 M N 0.060 119.554 119.600 -0.177 0.000 2.108 30 M HA -0.189 4.292 4.480 0.000 0.000 0.261 30 M C 2.110 178.381 176.300 -0.047 0.000 1.066 30 M CA 1.594 56.822 55.300 -0.120 0.000 1.107 30 M CB -1.257 31.100 32.600 -0.405 0.000 1.356 30 M HN 0.135 nan 8.290 nan 0.000 0.406 31 K N 0.875 121.252 120.400 -0.038 0.000 2.001 31 K HA -0.075 4.245 4.320 0.000 0.000 0.208 31 K C 2.036 178.616 176.600 -0.034 0.000 1.048 31 K CA 2.030 58.309 56.287 -0.013 0.000 0.932 31 K CB -0.363 32.130 32.500 -0.011 0.000 0.715 31 K HN 0.351 nan 8.250 nan 0.000 0.437 32 S N -0.041 115.617 115.700 -0.070 0.000 2.419 32 S HA -0.058 4.412 4.470 0.000 0.000 0.233 32 S C 1.555 176.126 174.600 -0.049 0.000 1.016 32 S CA 0.545 58.705 58.200 -0.067 0.000 0.974 32 S CB -0.236 62.903 63.200 -0.100 0.000 0.786 32 S HN 0.170 nan 8.310 nan 0.000 0.492 33 R N 1.379 121.856 120.500 -0.038 0.000 2.320 33 R HA 0.258 4.598 4.340 0.000 0.000 0.211 33 R C 0.214 176.502 176.300 -0.020 0.000 0.931 33 R CA 0.108 56.200 56.100 -0.014 0.000 1.071 33 R CB -1.304 29.023 30.300 0.046 0.000 1.025 33 R HN 0.454 nan 8.270 nan 0.000 0.495 34 N N 0.351 119.043 118.700 -0.013 0.000 2.741 34 N HA -0.166 4.574 4.740 0.000 0.000 0.250 34 N C 0.058 175.570 175.510 0.003 0.000 1.115 34 N CA 0.445 53.495 53.050 0.000 0.000 0.724 34 N CB -1.298 37.188 38.487 -0.001 0.000 1.090 34 N HN 0.282 nan 8.380 nan 0.000 0.558 35 L N -0.756 120.463 121.223 -0.005 0.000 2.611 35 L HA 0.146 4.486 4.340 0.000 0.000 0.229 35 L C 1.447 178.352 176.870 0.057 0.000 1.137 35 L CA 1.215 56.048 54.840 -0.012 0.000 0.901 35 L CB -0.079 41.932 42.059 -0.080 0.000 1.098 35 L HN 0.355 nan 8.230 nan 0.000 0.456 36 T N -5.616 108.997 114.554 0.098 0.000 3.200 36 T HA 0.087 4.437 4.350 0.000 0.000 0.284 36 T C 1.325 176.167 174.700 0.236 0.000 1.009 36 T CA -0.436 61.778 62.100 0.190 0.000 0.907 36 T CB 0.447 69.432 68.868 0.196 0.000 1.120 36 T HN 0.060 nan 8.240 nan 0.000 0.534 37 K N 1.622 122.112 120.400 0.150 0.000 1.978 37 K HA -0.134 4.186 4.320 0.000 0.000 0.214 37 K C 1.020 177.745 176.600 0.208 0.000 1.049 37 K CA 2.035 58.411 56.287 0.149 0.000 0.939 37 K CB -0.047 32.497 32.500 0.072 0.000 0.721 37 K HN 0.226 nan 8.250 nan 0.000 0.441 38 D N -0.364 120.072 120.400 0.060 0.000 2.407 38 D HA 0.017 4.657 4.640 0.000 0.000 0.208 38 D C 0.296 176.279 176.300 -0.527 0.000 1.083 38 D CA 0.169 54.096 54.000 -0.122 0.000 0.844 38 D CB 0.679 41.427 40.800 -0.088 0.000 0.967 38 D HN 0.265 nan 8.370 nan 0.000 0.506 39 R N -0.632 119.649 120.500 -0.366 0.000 2.764 39 R HA 0.270 4.610 4.340 0.000 0.000 0.276 39 R C -1.769 174.552 176.300 0.034 0.000 1.021 39 R CA -0.551 55.307 56.100 -0.403 0.000 0.870 39 R CB 0.153 30.314 30.300 -0.232 0.000 1.293 39 R HN -0.140 nan 8.270 nan 0.000 0.469 40 c N 1.675 120.340 118.600 0.108 0.000 2.239 40 c HA 0.420 4.990 4.570 0.000 0.000 0.325 40 c C 0.535 174.727 174.090 0.170 0.000 1.231 40 c CA -0.609 55.845 56.329 0.209 0.000 1.652 40 c CB -0.014 42.596 42.510 0.167 0.000 2.284 40 c HN 0.678 nan 8.230 nan 0.000 0.499 41 K N 5.298 125.806 120.400 0.179 0.000 2.472 41 K HA 0.021 4.341 4.320 0.000 0.000 0.280 41 K C -1.023 175.701 176.600 0.206 0.000 1.028 41 K CA -0.579 55.780 56.287 0.119 0.000 1.045 41 K CB 0.845 33.370 32.500 0.040 0.000 0.902 41 K HN 0.422 nan 8.250 nan 0.000 0.478 42 P HA -0.111 nan 4.420 nan 0.000 0.217 42 P C -0.221 177.194 177.300 0.191 0.000 1.150 42 P CA 0.785 63.977 63.100 0.154 0.000 0.832 42 P CB 0.295 32.047 31.700 0.086 0.000 0.787 43 V N -0.698 119.291 119.914 0.125 0.000 2.932 43 V HA 0.499 4.619 4.120 0.000 0.000 0.307 43 V C -0.964 175.125 176.094 -0.007 0.000 1.147 43 V CA -0.624 61.726 62.300 0.084 0.000 0.951 43 V CB 2.084 33.952 31.823 0.074 0.000 1.031 43 V HN 0.031 nan 8.190 nan 0.000 0.426 44 N N 0.702 119.347 118.700 -0.092 0.000 2.431 44 N HA 0.580 5.320 4.740 0.000 0.000 0.275 44 N C -1.302 174.008 175.510 -0.335 0.000 1.091 44 N CA -0.267 52.635 53.050 -0.246 0.000 0.922 44 N CB 2.357 40.586 38.487 -0.429 0.000 1.666 44 N HN 0.653 nan 8.380 nan 0.000 0.484 45 T N 2.513 116.793 114.554 -0.456 0.000 2.823 45 T HA 0.528 4.878 4.350 0.000 0.000 0.279 45 T C -0.975 173.322 174.700 -0.673 0.000 0.998 45 T CA -0.141 61.625 62.100 -0.557 0.000 0.994 45 T CB 0.248 68.580 68.868 -0.893 0.000 0.960 45 T HN 0.249 nan 8.240 nan 0.000 0.448 46 F N 1.534 121.289 119.950 -0.325 0.000 2.443 46 F HA 0.564 5.091 4.527 0.000 0.000 0.335 46 F C 0.018 175.506 175.800 -0.519 0.000 1.104 46 F CA -1.012 56.780 58.000 -0.345 0.000 1.013 46 F CB 1.513 40.406 39.000 -0.178 0.000 1.136 46 F HN 0.174 nan 8.300 nan 0.000 0.470 47 V N 3.433 123.194 119.914 -0.255 0.000 2.347 47 V HA 0.218 4.338 4.120 0.000 0.000 0.280 47 V C -0.215 175.743 176.094 -0.226 0.000 1.021 47 V CA -0.833 61.334 62.300 -0.221 0.000 0.847 47 V CB 0.793 32.605 31.823 -0.017 0.000 0.990 47 V HN 0.625 nan 8.190 nan 0.000 0.444 48 H N 4.401 123.500 119.070 0.049 0.000 2.588 48 H HA 0.509 5.065 4.556 0.000 0.000 0.223 48 H C -0.141 175.207 175.328 0.032 0.000 1.804 48 H CA -0.140 55.923 56.048 0.025 0.000 1.269 48 H CB 0.217 29.963 29.762 -0.027 0.000 1.670 48 H HN 0.641 nan 8.280 nan 0.000 0.539 49 E N 0.552 120.821 120.200 0.116 0.000 2.449 49 E HA 0.186 4.536 4.350 0.000 0.000 0.278 49 E C -0.190 176.464 176.600 0.089 0.000 0.992 49 E CA -0.783 55.674 56.400 0.095 0.000 0.807 49 E CB 1.935 31.689 29.700 0.089 0.000 1.350 49 E HN 0.361 nan 8.360 nan 0.000 0.462 50 S N 0.216 115.961 115.700 0.075 0.000 2.572 50 S HA 0.040 4.511 4.470 0.000 0.000 0.279 50 S C 1.161 175.811 174.600 0.083 0.000 1.341 50 S CA -0.488 57.754 58.200 0.070 0.000 1.043 50 S CB 0.622 63.855 63.200 0.055 0.000 0.887 50 S HN 0.556 nan 8.310 nan 0.000 0.516 51 L N 3.088 124.363 121.223 0.087 0.000 2.083 51 L HA 0.032 4.372 4.340 0.000 0.000 0.209 51 L C 2.564 179.477 176.870 0.072 0.000 1.083 51 L CA 2.336 57.237 54.840 0.103 0.000 0.752 51 L CB -1.462 40.657 42.059 0.100 0.000 0.899 51 L HN 0.962 nan 8.230 nan 0.000 0.433 52 A N -0.762 122.090 122.820 0.053 0.000 1.908 52 A HA -0.242 4.078 4.320 0.000 0.000 0.218 52 A C 2.026 179.629 177.584 0.032 0.000 1.181 52 A CA 2.015 54.074 52.037 0.035 0.000 0.627 52 A CB -0.840 18.180 19.000 0.032 0.000 0.818 52 A HN 0.543 nan 8.150 nan 0.000 0.445 53 D N -0.466 119.961 120.400 0.044 0.000 2.144 53 D HA -0.076 4.564 4.640 0.000 0.000 0.200 53 D C 2.056 178.380 176.300 0.041 0.000 0.978 53 D CA 1.333 55.359 54.000 0.044 0.000 0.833 53 D CB -0.254 40.578 40.800 0.054 0.000 0.961 53 D HN 0.246 nan 8.370 nan 0.000 0.470 54 V N 0.905 120.854 119.914 0.059 0.000 2.379 54 V HA -0.199 3.921 4.120 0.000 0.000 0.245 54 V C 2.446 178.529 176.094 -0.019 0.000 1.044 54 V CA 1.345 63.681 62.300 0.060 0.000 1.036 54 V CB -0.438 31.478 31.823 0.155 0.000 0.664 54 V HN 0.158 nan 8.190 nan 0.000 0.453 55 Q N -0.024 119.760 119.800 -0.026 0.000 2.170 55 Q HA -0.161 4.179 4.340 0.000 0.000 0.203 55 Q C 2.348 178.295 176.000 -0.088 0.000 0.976 55 Q CA 1.627 57.380 55.803 -0.083 0.000 0.858 55 Q CB -0.388 28.321 28.738 -0.049 0.000 0.907 55 Q HN 0.672 nan 8.270 nan 0.000 0.433 56 A N 0.320 123.112 122.820 -0.047 0.000 2.070 56 A HA -0.106 4.214 4.320 0.000 0.000 0.220 56 A C 2.214 179.752 177.584 -0.076 0.000 1.159 56 A CA 0.913 52.925 52.037 -0.041 0.000 0.656 56 A CB -0.404 18.595 19.000 -0.001 0.000 0.800 56 A HN 0.212 nan 8.150 nan 0.000 0.453 57 V N -0.992 118.866 119.914 -0.093 0.000 2.594 57 V HA -0.301 3.819 4.120 0.000 0.000 0.253 57 V C 2.344 178.325 176.094 -0.188 0.000 1.069 57 V CA 1.776 64.004 62.300 -0.121 0.000 1.082 57 V CB -1.169 30.602 31.823 -0.087 0.000 0.680 57 V HN 0.707 nan 8.190 nan 0.000 0.469 58 c N 0.837 119.272 118.600 -0.275 0.000 2.430 58 c HA -0.044 4.526 4.570 0.000 0.000 0.288 58 c C 2.396 176.116 174.090 -0.616 0.000 1.448 58 c CA 1.201 57.203 56.329 -0.545 0.000 1.784 58 c CB -1.521 40.724 42.510 -0.441 0.000 1.776 58 c HN 0.736 nan 8.230 nan 0.000 0.547 59 S N -1.681 113.844 115.700 -0.291 0.000 2.754 59 S HA 0.257 4.727 4.470 0.000 0.000 0.247 59 S C 0.244 174.813 174.600 -0.050 0.000 1.031 59 S CA -0.431 57.670 58.200 -0.166 0.000 1.014 59 S CB 0.024 63.181 63.200 -0.072 0.000 0.918 59 S HN 0.687 nan 8.310 nan 0.000 0.519 60 Q N 1.459 121.206 119.800 -0.087 0.000 3.065 60 Q HA 0.397 4.737 4.340 0.000 0.000 0.207 60 Q C -0.337 175.640 176.000 -0.038 0.000 1.165 60 Q CA -0.738 54.948 55.803 -0.194 0.000 0.371 60 Q CB 0.233 28.591 28.738 -0.633 0.000 5.665 60 Q HN 0.305 nan 8.270 nan 0.000 0.313 61 K N 2.341 122.592 120.400 -0.248 0.000 2.338 61 K HA 0.039 4.359 4.320 0.000 0.000 0.290 61 K C -0.581 176.011 176.600 -0.013 0.000 1.069 61 K CA 0.062 56.329 56.287 -0.033 0.000 0.941 61 K CB 0.046 32.497 32.500 -0.081 0.000 1.023 61 K HN 0.352 nan 8.250 nan 0.000 0.477 62 N N 3.975 122.655 118.700 -0.033 0.000 2.452 62 N HA 0.077 4.817 4.740 0.000 0.000 0.266 62 N C -0.620 174.735 175.510 -0.259 0.000 1.175 62 N CA -0.349 52.487 53.050 -0.356 0.000 0.945 62 N CB 0.663 39.005 38.487 -0.242 0.000 1.063 62 N HN 0.352 nan 8.380 nan 0.000 0.472 63 V N 0.452 120.176 119.914 -0.315 0.000 3.167 63 V HA 0.833 4.953 4.120 0.000 0.000 0.310 63 V C -0.328 175.651 176.094 -0.191 0.000 1.207 63 V CA -1.176 61.008 62.300 -0.193 0.000 1.059 63 V CB 0.994 32.727 31.823 -0.149 0.000 1.079 63 V HN 0.658 nan 8.190 nan 0.000 0.446 64 A N 0.357 123.102 122.820 -0.126 0.000 2.354 64 A HA 0.628 4.948 4.320 0.000 0.000 0.269 64 A C 0.354 177.884 177.584 -0.089 0.000 1.109 64 A CA -0.183 51.794 52.037 -0.100 0.000 0.800 64 A CB -0.034 18.925 19.000 -0.068 0.000 1.045 64 A HN 1.181 nan 8.150 nan 0.000 0.489 65 c N 1.491 120.048 118.600 -0.071 0.000 2.595 65 c HA 0.201 4.771 4.570 0.000 0.000 0.384 65 c C 2.036 176.113 174.090 -0.022 0.000 1.289 65 c CA -0.511 55.795 56.329 -0.038 0.000 2.372 65 c CB 0.295 42.802 42.510 -0.005 0.000 2.593 65 c HN 1.037 nan 8.230 nan 0.000 0.639 66 K N 1.542 121.942 120.400 -0.000 0.000 2.160 66 K HA -0.169 4.151 4.320 0.000 0.000 0.206 66 K C 1.286 177.889 176.600 0.005 0.000 1.047 66 K CA 1.813 58.103 56.287 0.005 0.000 0.930 66 K CB -0.171 32.344 32.500 0.024 0.000 0.720 66 K HN 0.762 nan 8.250 nan 0.000 0.450 67 N N -0.552 118.151 118.700 0.005 0.000 2.314 67 N HA 0.017 4.757 4.740 0.000 0.000 0.200 67 N C 0.902 176.402 175.510 -0.015 0.000 1.135 67 N CA 0.839 53.886 53.050 -0.006 0.000 0.835 67 N CB 0.641 39.119 38.487 -0.014 0.000 0.989 67 N HN 0.231 nan 8.380 nan 0.000 0.478 68 G N -0.849 107.940 108.800 -0.019 0.000 2.225 68 G HA2 -0.294 3.666 3.960 0.000 0.000 0.254 68 G HA3 -0.294 3.666 3.960 0.000 0.000 0.254 68 G C -0.057 174.825 174.900 -0.030 0.000 0.988 68 G CA 0.065 45.150 45.100 -0.024 0.000 0.625 68 G HN 0.399 nan 8.290 nan 0.000 0.527 69 Q N 0.399 120.180 119.800 -0.031 0.000 2.474 69 Q HA 0.411 4.751 4.340 0.000 0.000 0.256 69 Q C 1.660 177.632 176.000 -0.046 0.000 1.048 69 Q CA 1.138 56.921 55.803 -0.034 0.000 0.922 69 Q CB 0.630 29.348 28.738 -0.035 0.000 1.288 69 Q HN 0.689 nan 8.270 nan 0.000 0.484 70 T N -2.942 111.584 114.554 -0.045 0.000 3.054 70 T HA 0.020 4.370 4.350 0.000 0.000 0.255 70 T C 0.602 175.240 174.700 -0.104 0.000 1.035 70 T CA -0.123 61.933 62.100 -0.073 0.000 0.941 70 T CB 0.002 68.838 68.868 -0.053 0.000 1.026 70 T HN 0.536 nan 8.240 nan 0.000 0.533 71 N N 0.913 119.580 118.700 -0.055 0.000 2.389 71 N HA 0.118 4.858 4.740 0.000 0.000 0.237 71 N C -0.444 175.021 175.510 -0.075 0.000 1.148 71 N CA -0.424 52.625 53.050 -0.002 0.000 0.854 71 N CB -0.925 37.628 38.487 0.112 0.000 1.115 71 N HN 0.307 nan 8.380 nan 0.000 0.492 72 c N 0.661 119.106 118.600 -0.259 0.000 2.366 72 c HA 0.554 5.124 4.570 0.000 0.000 0.345 72 c C -0.565 173.191 174.090 -0.556 0.000 1.209 72 c CA -0.459 55.723 56.329 -0.245 0.000 2.050 72 c CB -0.414 42.002 42.510 -0.158 0.000 2.359 72 c HN 0.403 nan 8.230 nan 0.000 0.527 73 Y N 0.854 121.080 120.300 -0.123 0.000 2.442 73 Y HA 0.491 5.041 4.550 0.000 0.000 0.344 73 Y C 0.028 175.825 175.900 -0.170 0.000 0.976 73 Y CA -0.459 57.562 58.100 -0.131 0.000 1.040 73 Y CB 1.182 39.569 38.460 -0.123 0.000 1.228 73 Y HN 0.602 nan 8.280 nan 0.000 0.451 74 Q N 1.908 121.668 119.800 -0.066 0.000 2.282 74 Q HA 0.509 4.849 4.340 0.000 0.000 0.260 74 Q C -0.646 175.251 176.000 -0.171 0.000 0.964 74 Q CA -0.874 54.862 55.803 -0.113 0.000 0.880 74 Q CB 1.341 30.002 28.738 -0.128 0.000 1.286 74 Q HN 0.815 nan 8.270 nan 0.000 0.445 75 S N 2.717 118.366 115.700 -0.085 0.000 2.564 75 S HA 0.092 4.562 4.470 0.000 0.000 0.278 75 S C 0.345 174.957 174.600 0.020 0.000 1.333 75 S CA -0.374 57.784 58.200 -0.069 0.000 1.048 75 S CB 0.398 63.630 63.200 0.055 0.000 0.900 75 S HN 0.647 nan 8.310 nan 0.000 0.505 76 Y N 2.045 122.425 120.300 0.133 0.000 2.220 76 Y HA 0.079 4.630 4.550 0.000 0.000 0.291 76 Y C 1.763 177.810 175.900 0.246 0.000 1.129 76 Y CA 0.383 58.564 58.100 0.135 0.000 1.161 76 Y CB -0.724 37.785 38.460 0.081 0.000 0.997 76 Y HN 0.577 nan 8.280 nan 0.000 0.522 77 S N -0.383 115.512 115.700 0.325 0.000 2.693 77 S HA 0.356 4.826 4.470 0.000 0.000 0.276 77 S C 0.311 174.927 174.600 0.027 0.000 1.192 77 S CA -0.576 57.730 58.200 0.176 0.000 0.994 77 S CB 1.066 64.335 63.200 0.114 0.000 1.012 77 S HN 0.312 nan 8.310 nan 0.000 0.550 78 T N -0.271 114.193 114.554 -0.149 0.000 2.913 78 T HA 0.687 5.037 4.350 0.000 0.000 0.287 78 T C -0.302 174.357 174.700 -0.067 0.000 1.008 78 T CA -0.688 61.259 62.100 -0.256 0.000 1.067 78 T CB 0.274 68.968 68.868 -0.290 0.000 0.996 78 T HN 0.461 nan 8.240 nan 0.000 0.513 79 M N 1.543 121.125 119.600 -0.030 0.000 2.591 79 M HA 0.396 4.876 4.480 0.000 0.000 0.306 79 M C 0.011 176.333 176.300 0.037 0.000 1.190 79 M CA -0.934 54.382 55.300 0.027 0.000 0.889 79 M CB 2.611 35.249 32.600 0.064 0.000 1.728 79 M HN 0.734 nan 8.290 nan 0.000 0.458 80 S N 3.174 118.910 115.700 0.060 0.000 2.455 80 S HA 0.588 5.058 4.470 0.000 0.000 0.278 80 S C -0.641 174.029 174.600 0.117 0.000 1.216 80 S CA -0.604 57.650 58.200 0.090 0.000 1.055 80 S CB -0.362 62.902 63.200 0.107 0.000 0.939 80 S HN 0.552 nan 8.310 nan 0.000 0.494 81 I N 1.782 122.411 120.570 0.098 0.000 3.042 81 I HA 0.732 4.902 4.170 0.000 0.000 0.310 81 I C -0.844 175.315 176.117 0.070 0.000 1.117 81 I CA -0.777 60.533 61.300 0.016 0.000 1.003 81 I CB 2.465 40.459 38.000 -0.010 0.000 1.228 81 I HN 0.320 nan 8.210 nan 0.000 0.443 82 T N 1.818 116.389 114.554 0.028 0.000 2.841 82 T HA 0.327 4.677 4.350 0.000 0.000 0.285 82 T C -1.290 173.464 174.700 0.091 0.000 0.991 82 T CA -0.196 61.974 62.100 0.116 0.000 0.966 82 T CB 1.340 70.346 68.868 0.230 0.000 0.962 82 T HN 0.779 nan 8.240 nan 0.000 0.438 83 D N 1.447 121.895 120.400 0.081 0.000 2.233 83 D HA 0.489 5.129 4.640 0.000 0.000 0.240 83 D C -0.807 175.557 176.300 0.106 0.000 1.074 83 D CA -0.349 53.685 54.000 0.056 0.000 0.838 83 D CB 0.619 41.451 40.800 0.054 0.000 1.124 83 D HN 0.473 nan 8.370 nan 0.000 0.475 84 c N 4.615 123.266 118.600 0.085 0.000 2.319 84 c HA 0.694 5.264 4.570 0.000 0.000 0.323 84 c C -0.506 173.681 174.090 0.161 0.000 1.277 84 c CA -0.851 55.549 56.329 0.118 0.000 1.517 84 c CB -0.031 42.472 42.510 -0.012 0.000 2.206 84 c HN 0.704 nan 8.230 nan 0.000 0.486 85 R N 1.817 122.485 120.500 0.281 0.000 2.651 85 R HA 0.573 4.913 4.340 0.000 0.000 0.278 85 R C -0.979 175.490 176.300 0.281 0.000 1.010 85 R CA -0.528 55.734 56.100 0.270 0.000 0.896 85 R CB 1.356 31.741 30.300 0.143 0.000 1.211 85 R HN 0.657 nan 8.270 nan 0.000 0.456 86 E N 1.831 122.124 120.200 0.155 0.000 2.437 86 E HA 0.008 4.358 4.350 0.000 0.000 0.263 86 E C 0.080 176.643 176.600 -0.061 0.000 1.030 86 E CA 0.696 57.023 56.400 -0.123 0.000 0.934 86 E CB 0.924 30.543 29.700 -0.135 0.000 0.943 86 E HN 0.681 nan 8.360 nan 0.000 0.444 87 T N -1.142 113.347 114.554 -0.108 0.000 2.910 87 T HA 0.360 4.710 4.350 0.000 0.000 0.279 87 T C 1.237 175.903 174.700 -0.057 0.000 0.989 87 T CA -0.411 61.658 62.100 -0.051 0.000 0.968 87 T CB 1.444 70.288 68.868 -0.040 0.000 1.135 87 T HN 0.440 nan 8.240 nan 0.000 0.562 88 G N -0.268 108.513 108.800 -0.033 0.000 2.534 88 G HA2 -0.088 3.872 3.960 0.000 0.000 0.217 88 G HA3 -0.088 3.872 3.960 0.000 0.000 0.217 88 G C 1.593 176.472 174.900 -0.036 0.000 1.128 88 G CA 0.729 45.812 45.100 -0.028 0.000 0.784 88 G HN 0.727 nan 8.290 nan 0.000 0.542 89 S N -0.131 115.542 115.700 -0.045 0.000 2.453 89 S HA 0.054 4.524 4.470 0.000 0.000 0.231 89 S C 1.533 176.094 174.600 -0.065 0.000 1.005 89 S CA 0.573 58.744 58.200 -0.047 0.000 0.949 89 S CB -0.302 62.871 63.200 -0.044 0.000 0.774 89 S HN 0.225 nan 8.310 nan 0.000 0.510 90 S N 1.895 117.536 115.700 -0.099 0.000 2.481 90 S HA 0.245 4.715 4.470 0.000 0.000 0.282 90 S C -0.486 174.076 174.600 -0.063 0.000 1.243 90 S CA -0.150 57.974 58.200 -0.127 0.000 1.078 90 S CB -0.046 63.013 63.200 -0.236 0.000 0.916 90 S HN 0.505 nan 8.310 nan 0.000 0.495 91 K N 5.007 125.386 120.400 -0.036 0.000 2.656 91 K HA 0.127 4.448 4.320 0.000 0.000 0.253 91 K C -1.305 175.320 176.600 0.041 0.000 1.002 91 K CA -0.708 55.586 56.287 0.013 0.000 0.880 91 K CB 0.688 33.188 32.500 0.001 0.000 1.232 91 K HN 0.674 nan 8.250 nan 0.000 0.456 92 Y N 5.830 126.113 120.300 -0.028 0.000 2.904 92 Y HA -0.026 4.524 4.550 0.000 0.000 0.336 92 Y C -1.306 174.588 175.900 -0.010 0.000 1.263 92 Y CA -0.327 57.765 58.100 -0.013 0.000 1.547 92 Y CB 0.839 39.297 38.460 -0.003 0.000 1.272 92 Y HN 0.559 nan 8.280 nan 0.000 0.596 93 P HA -0.028 nan 4.420 nan 0.000 0.245 93 P C -0.705 176.381 177.300 -0.356 0.000 1.212 93 P CA 0.634 63.167 63.100 -0.944 0.000 0.774 93 P CB 0.267 31.473 31.700 -0.823 0.000 0.999 94 N N 0.722 119.310 118.700 -0.188 0.000 3.298 94 N HA 0.080 4.820 4.740 0.000 0.000 0.292 94 N C -0.254 175.209 175.510 -0.078 0.000 1.271 94 N CA -0.093 52.894 53.050 -0.105 0.000 1.184 94 N CB -0.282 38.157 38.487 -0.080 0.000 1.452 94 N HN 0.134 nan 8.380 nan 0.000 0.534 95 c N 1.255 119.821 118.600 -0.057 0.000 2.648 95 c HA 0.527 5.098 4.570 0.000 0.000 0.419 95 c C 1.082 175.072 174.090 -0.166 0.000 1.352 95 c CA -0.705 55.568 56.329 -0.093 0.000 1.816 95 c CB -0.847 41.712 42.510 0.081 0.000 2.598 95 c HN 0.564 nan 8.230 nan 0.000 0.598 96 A N 3.291 125.880 122.820 -0.384 0.000 2.393 96 A HA 0.847 5.167 4.320 0.000 0.000 0.306 96 A C -1.440 175.816 177.584 -0.546 0.000 1.050 96 A CA -0.393 51.475 52.037 -0.281 0.000 0.724 96 A CB 0.815 19.729 19.000 -0.143 0.000 1.248 96 A HN 0.787 nan 8.150 nan 0.000 0.424 97 Y N 0.402 120.719 120.300 0.029 0.000 2.545 97 Y HA 0.569 5.119 4.550 0.000 0.000 0.348 97 Y C 0.189 176.116 175.900 0.046 0.000 1.002 97 Y CA -0.728 57.397 58.100 0.042 0.000 1.039 97 Y CB 2.237 40.730 38.460 0.055 0.000 1.271 97 Y HN 0.693 nan 8.280 nan 0.000 0.467 98 K N 1.192 121.720 120.400 0.214 0.000 2.183 98 K HA 0.487 4.807 4.320 0.000 0.000 0.274 98 K C -1.058 175.645 176.600 0.172 0.000 1.009 98 K CA -0.320 56.055 56.287 0.146 0.000 0.888 98 K CB 0.870 33.432 32.500 0.103 0.000 1.078 98 K HN 0.725 nan 8.250 nan 0.000 0.459 99 T N 2.972 117.614 114.554 0.147 0.000 2.767 99 T HA 0.259 4.609 4.350 0.000 0.000 0.288 99 T C -0.856 173.906 174.700 0.104 0.000 0.963 99 T CA -0.288 61.904 62.100 0.154 0.000 1.019 99 T CB 1.320 70.287 68.868 0.166 0.000 0.923 99 T HN 0.532 nan 8.240 nan 0.000 0.468 100 T N 4.365 118.977 114.554 0.097 0.000 2.890 100 T HA 0.307 4.657 4.350 0.000 0.000 0.295 100 T C -0.328 174.402 174.700 0.049 0.000 0.993 100 T CA -0.761 61.377 62.100 0.064 0.000 0.979 100 T CB 1.318 70.224 68.868 0.063 0.000 0.967 100 T HN 0.495 nan 8.240 nan 0.000 0.441 101 Q N 1.643 121.457 119.800 0.023 0.000 2.288 101 Q HA 0.717 5.057 4.340 0.000 0.000 0.254 101 Q C -0.337 175.676 176.000 0.021 0.000 0.932 101 Q CA -0.587 55.221 55.803 0.010 0.000 0.902 101 Q CB 1.413 30.135 28.738 -0.026 0.000 1.203 101 Q HN 0.788 nan 8.270 nan 0.000 0.415 102 A N 2.899 125.737 122.820 0.031 0.000 2.593 102 A HA 0.676 4.996 4.320 0.000 0.000 0.290 102 A C -1.390 176.210 177.584 0.028 0.000 1.126 102 A CA -0.932 51.123 52.037 0.030 0.000 0.695 102 A CB 1.536 20.561 19.000 0.040 0.000 1.290 102 A HN 0.800 nan 8.150 nan 0.000 0.414 103 N N 0.357 119.066 118.700 0.014 0.000 2.609 103 N HA 0.506 5.247 4.740 0.000 0.000 0.268 103 N C -1.240 174.253 175.510 -0.028 0.000 1.106 103 N CA -0.369 52.678 53.050 -0.005 0.000 0.823 103 N CB 1.598 40.076 38.487 -0.015 0.000 1.263 103 N HN 0.587 nan 8.380 nan 0.000 0.533 104 K N 0.181 120.565 120.400 -0.026 0.000 2.495 104 K HA 0.438 4.758 4.320 0.000 0.000 0.268 104 K C -1.016 175.546 176.600 -0.064 0.000 1.008 104 K CA -0.912 55.350 56.287 -0.041 0.000 0.882 104 K CB 1.691 34.224 32.500 0.056 0.000 1.443 104 K HN 0.365 nan 8.250 nan 0.000 0.447 105 H N 1.271 120.371 119.070 0.050 0.000 2.652 105 H HA 0.237 4.794 4.556 0.000 0.000 0.349 105 H C 0.045 175.389 175.328 0.027 0.000 1.099 105 H CA -0.069 56.000 56.048 0.035 0.000 1.417 105 H CB 0.748 30.522 29.762 0.019 0.000 1.457 105 H HN 0.485 nan 8.280 nan 0.000 0.568 106 I N -0.006 120.640 120.570 0.126 0.000 2.607 106 I HA 0.535 4.705 4.170 0.000 0.000 0.305 106 I C -0.583 175.458 176.117 -0.127 0.000 0.995 106 I CA -0.919 60.395 61.300 0.023 0.000 1.148 106 I CB 1.567 39.653 38.000 0.144 0.000 1.323 106 I HN 0.333 nan 8.210 nan 0.000 0.461 107 I N 5.682 126.040 120.570 -0.354 0.000 2.447 107 I HA 0.484 4.654 4.170 0.000 0.000 0.287 107 I C -0.565 175.246 176.117 -0.510 0.000 1.023 107 I CA -0.875 60.226 61.300 -0.332 0.000 1.083 107 I CB 1.952 39.792 38.000 -0.267 0.000 1.245 107 I HN 0.573 nan 8.210 nan 0.000 0.434 108 V N 2.541 122.266 119.914 -0.315 0.000 2.914 108 V HA 0.938 5.059 4.120 0.000 0.000 0.314 108 V C -0.115 175.895 176.094 -0.140 0.000 1.084 108 V CA -0.768 61.350 62.300 -0.303 0.000 0.963 108 V CB 1.768 33.426 31.823 -0.275 0.000 1.025 108 V HN 0.734 nan 8.190 nan 0.000 0.432 109 A N 1.828 124.601 122.820 -0.077 0.000 2.290 109 A HA 0.758 5.078 4.320 0.000 0.000 0.310 109 A C -0.073 177.451 177.584 -0.101 0.000 1.202 109 A CA -0.324 51.723 52.037 0.017 0.000 0.837 109 A CB 0.407 19.508 19.000 0.168 0.000 1.139 109 A HN 1.138 nan 8.150 nan 0.000 0.509 110 c N 1.158 119.672 118.600 -0.143 0.000 2.454 110 c HA 0.888 5.458 4.570 0.000 0.000 0.336 110 c C 0.265 174.050 174.090 -0.509 0.000 1.189 110 c CA -0.377 55.656 56.329 -0.492 0.000 1.877 110 c CB 1.047 42.998 42.510 -0.933 0.000 2.348 110 c HN 0.995 nan 8.230 nan 0.000 0.508 111 E N -0.260 119.630 120.200 -0.516 0.000 2.407 111 E HA 0.534 4.884 4.350 0.000 0.000 0.279 111 E C -0.307 176.253 176.600 -0.066 0.000 1.012 111 E CA 0.229 56.526 56.400 -0.172 0.000 0.800 111 E CB 2.138 31.799 29.700 -0.065 0.000 1.276 111 E HN 1.343 nan 8.360 nan 0.000 0.452 112 G N 1.886 110.762 108.800 0.128 0.000 2.728 112 G HA2 -0.238 3.722 3.960 0.000 0.000 0.294 112 G HA3 -0.238 3.722 3.960 0.000 0.000 0.294 112 G C -0.894 174.106 174.900 0.166 0.000 1.342 112 G CA -0.142 45.030 45.100 0.120 0.000 0.866 112 G HN 0.619 nan 8.290 nan 0.000 0.534 113 N N 0.898 119.650 118.700 0.087 0.000 2.576 113 N HA 0.541 5.281 4.740 0.000 0.000 0.269 113 N C -2.016 173.519 175.510 0.040 0.000 1.058 113 N CA -1.175 51.913 53.050 0.064 0.000 0.860 113 N CB 1.197 39.706 38.487 0.037 0.000 1.249 113 N HN 0.666 nan 8.380 nan 0.000 0.525 114 P HA 0.044 nan 4.420 nan 0.000 0.271 114 P C -1.160 176.189 177.300 0.081 0.000 1.218 114 P CA -0.033 63.098 63.100 0.052 0.000 0.780 114 P CB 0.566 32.281 31.700 0.026 0.000 0.901 115 Y N 2.968 123.230 120.300 -0.064 0.000 2.624 115 Y HA 0.310 4.860 4.550 0.000 0.000 0.354 115 Y C 0.346 176.174 175.900 -0.119 0.000 1.051 115 Y CA -0.158 57.888 58.100 -0.089 0.000 1.377 115 Y CB -0.287 38.107 38.460 -0.109 0.000 1.168 115 Y HN 0.256 nan 8.280 nan 0.000 0.525 116 V N 3.960 123.712 119.914 -0.270 0.000 3.141 116 V HA 0.772 4.892 4.120 0.000 0.000 0.312 116 V C -2.958 172.892 176.094 -0.406 0.000 1.157 116 V CA -3.336 58.792 62.300 -0.285 0.000 1.041 116 V CB 2.021 33.746 31.823 -0.162 0.000 1.071 116 V HN 0.439 nan 8.190 nan 0.000 0.441 117 P HA 0.374 nan 4.420 nan 0.000 0.276 117 P C 0.303 177.249 177.300 -0.591 0.000 1.230 117 P CA 0.180 62.877 63.100 -0.672 0.000 0.776 117 P CB 1.158 32.174 31.700 -1.139 0.000 0.888 118 V N -0.681 119.040 119.914 -0.322 0.000 3.398 118 V HA 0.399 4.520 4.120 0.000 0.000 0.298 118 V C -0.166 176.070 176.094 0.236 0.000 1.496 118 V CA 0.208 62.492 62.300 -0.026 0.000 1.044 118 V CB -0.886 30.929 31.823 -0.013 0.000 0.880 118 V HN 0.630 nan 8.190 nan 0.000 0.443 119 H N -0.186 118.939 119.070 0.091 0.000 3.087 119 H HA 0.557 5.113 4.556 0.000 0.000 0.348 119 H C -2.010 173.410 175.328 0.155 0.000 1.092 119 H CA -0.866 55.296 56.048 0.191 0.000 1.285 119 H CB 1.697 31.498 29.762 0.066 0.000 1.875 119 H HN 0.155 nan 8.280 nan 0.000 0.512 120 F N 4.681 124.378 119.950 -0.421 0.000 2.411 120 F HA 0.238 4.765 4.527 0.000 0.000 0.355 120 F C 0.464 175.784 175.800 -0.801 0.000 1.117 120 F CA -0.076 57.597 58.000 -0.546 0.000 1.139 120 F CB 1.028 39.463 39.000 -0.942 0.000 1.120 120 F HN 0.819 nan 8.300 nan 0.000 0.493 121 D N 3.595 123.379 120.400 -1.027 0.000 2.269 121 D HA 0.392 5.032 4.640 0.000 0.000 0.220 121 D C -0.120 175.967 176.300 -0.354 0.000 0.962 121 D CA 1.139 54.770 54.000 -0.616 0.000 0.884 121 D CB 0.477 41.074 40.800 -0.338 0.000 1.023 121 D HN 0.625 nan 8.370 nan 0.000 0.484 122 A N -1.152 121.357 122.820 -0.520 0.000 2.467 122 A HA 0.611 4.931 4.320 0.000 0.000 0.301 122 A C -1.531 175.950 177.584 -0.172 0.000 1.126 122 A CA -0.197 51.736 52.037 -0.174 0.000 0.632 122 A CB 0.834 19.777 19.000 -0.095 0.000 1.331 122 A HN 0.245 nan 8.150 nan 0.000 0.482 123 S N -0.726 114.999 115.700 0.041 0.000 2.548 123 S HA 0.823 5.293 4.470 0.000 0.000 0.276 123 S C -0.404 174.243 174.600 0.079 0.000 1.129 123 S CA 0.024 58.286 58.200 0.102 0.000 0.931 123 S CB 0.900 64.231 63.200 0.219 0.000 1.068 123 S HN 2.286 nan 8.310 nan 0.000 0.480 124 V N 0.000 119.973 119.914 0.099 0.000 2.409 124 V HA 0.000 4.120 4.120 0.000 0.000 0.244 124 V CA 0.000 62.362 62.300 0.104 0.000 1.235 124 V CB 0.000 31.855 31.823 0.053 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556