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 3d6q_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 0.000 176.612 176.600 0.020 0.000 0.988 1 K CA 0.000 56.297 56.287 0.016 0.000 0.838 1 K CB 0.000 32.509 32.500 0.016 0.000 1.064 2 E N 2.522 122.735 120.200 0.022 0.000 2.299 2 E HA 0.050 4.401 4.350 0.002 0.000 0.272 2 E C -0.229 176.391 176.600 0.033 0.000 1.043 2 E CA -0.163 56.253 56.400 0.028 0.000 0.895 2 E CB 0.758 30.474 29.700 0.027 0.000 1.011 2 E HN 0.541 nan 8.360 nan 0.000 0.432 3 T N 1.349 115.925 114.554 0.037 0.000 2.813 3 T HA 0.271 4.622 4.350 0.002 0.000 0.297 3 T C 1.276 176.011 174.700 0.057 0.000 1.036 3 T CA -0.167 61.958 62.100 0.041 0.000 1.044 3 T CB 1.560 70.451 68.868 0.038 0.000 0.993 3 T HN 0.476 nan 8.240 nan 0.000 0.535 4 A N 1.459 124.314 122.820 0.058 0.000 1.908 4 A HA 0.140 4.461 4.320 0.002 0.000 0.218 4 A C 2.672 180.325 177.584 0.115 0.000 1.181 4 A CA 1.903 53.989 52.037 0.081 0.000 0.627 4 A CB -1.567 17.470 19.000 0.062 0.000 0.818 4 A HN 1.261 nan 8.150 nan 0.000 0.445 5 A N -0.154 122.714 122.820 0.080 0.000 1.902 5 A HA 0.141 4.462 4.320 0.002 0.000 0.217 5 A C 2.519 180.195 177.584 0.154 0.000 1.181 5 A CA 2.184 54.275 52.037 0.091 0.000 0.623 5 A CB -1.046 17.975 19.000 0.034 0.000 0.818 5 A HN 1.090 nan 8.150 nan 0.000 0.443 6 A N -0.300 122.585 122.820 0.108 0.000 1.933 6 A HA -0.165 4.156 4.320 0.002 0.000 0.218 6 A C 2.132 179.778 177.584 0.103 0.000 1.175 6 A CA 2.012 54.107 52.037 0.098 0.000 0.628 6 A CB -0.453 18.584 19.000 0.062 0.000 0.814 6 A HN 0.573 nan 8.150 nan 0.000 0.444 7 K N -1.436 119.027 120.400 0.105 0.000 2.057 7 K HA -0.173 4.149 4.320 0.002 0.000 0.207 7 K C 1.802 178.461 176.600 0.098 0.000 1.049 7 K CA 1.666 58.001 56.287 0.080 0.000 0.931 7 K CB -0.354 32.195 32.500 0.082 0.000 0.714 7 K HN 0.398 nan 8.250 nan 0.000 0.440 8 F N 2.282 122.272 119.950 0.066 0.000 2.095 8 F HA -0.195 4.332 4.527 0.001 0.000 0.298 8 F C 1.852 177.710 175.800 0.096 0.000 1.104 8 F CA 1.842 59.922 58.000 0.134 0.000 1.232 8 F CB -0.051 39.032 39.000 0.139 0.000 0.987 8 F HN 0.147 nan 8.300 nan 0.000 0.475 9 E N -0.121 120.221 120.200 0.236 0.000 2.077 9 E HA -0.277 4.074 4.350 0.002 0.000 0.193 9 E C 2.349 178.947 176.600 -0.004 0.000 0.989 9 E CA 1.284 57.761 56.400 0.127 0.000 0.800 9 E CB -0.331 29.463 29.700 0.158 0.000 0.746 9 E HN 0.416 nan 8.360 nan 0.000 0.452 10 R N 0.956 121.446 120.500 -0.016 0.000 2.081 10 R HA -0.161 4.180 4.340 0.002 0.000 0.235 10 R C 2.144 178.377 176.300 -0.111 0.000 1.131 10 R CA 1.529 57.606 56.100 -0.038 0.000 0.960 10 R CB 0.081 30.365 30.300 -0.028 0.000 0.856 10 R HN 0.196 nan 8.270 nan 0.000 0.436 11 Q N -1.589 118.022 119.800 -0.315 0.000 2.269 11 Q HA -0.062 4.280 4.340 0.002 0.000 0.201 11 Q C 0.886 176.260 176.000 -1.043 0.000 0.946 11 Q CA 0.795 56.191 55.803 -0.678 0.000 0.877 11 Q CB 0.488 28.668 28.738 -0.931 0.000 0.963 11 Q HN 0.569 nan 8.270 nan 0.000 0.472 12 H N -2.124 116.619 119.070 -0.544 0.000 3.360 12 H HA 0.253 4.810 4.556 0.001 0.000 0.262 12 H C 0.005 175.123 175.328 -0.350 0.000 1.149 12 H CA -0.010 55.602 56.048 -0.727 0.000 1.181 12 H CB 0.964 30.040 29.762 -1.142 0.000 1.564 12 H HN 0.078 nan 8.280 nan 0.000 0.565 13 M N 1.455 121.030 119.600 -0.042 0.000 2.180 13 M HA 0.217 4.698 4.480 0.002 0.000 0.350 13 M C -0.547 175.845 176.300 0.154 0.000 1.125 13 M CA -0.263 55.084 55.300 0.079 0.000 1.031 13 M CB 1.482 34.143 32.600 0.102 0.000 1.623 13 M HN -0.014 nan 8.290 nan 0.000 0.451 14 D N 1.084 121.570 120.400 0.144 0.000 2.517 14 D HA 0.305 4.946 4.640 0.002 0.000 0.263 14 D C 0.167 176.603 176.300 0.225 0.000 1.233 14 D CA -0.009 54.089 54.000 0.164 0.000 0.849 14 D CB 0.756 41.667 40.800 0.185 0.000 1.261 14 D HN 0.418 nan 8.370 nan 0.000 0.516 15 S N -0.428 115.360 115.700 0.146 0.000 2.474 15 S HA -0.085 4.386 4.470 0.002 0.000 0.235 15 S C 1.903 176.566 174.600 0.105 0.000 0.997 15 S CA 0.430 58.709 58.200 0.131 0.000 0.949 15 S CB 0.164 63.420 63.200 0.093 0.000 0.766 15 S HN 0.377 nan 8.310 nan 0.000 0.517 16 S N 0.689 116.443 115.700 0.090 0.000 2.399 16 S HA -0.039 4.432 4.470 0.002 0.000 0.231 16 S C 1.159 175.771 174.600 0.020 0.000 1.022 16 S CA 0.925 59.153 58.200 0.047 0.000 0.983 16 S CB -0.080 63.139 63.200 0.032 0.000 0.803 16 S HN 0.594 nan 8.310 nan 0.000 0.480 17 T N -0.010 114.550 114.554 0.010 0.000 2.895 17 T HA 0.374 4.725 4.350 0.002 0.000 0.283 17 T C 0.993 175.584 174.700 -0.181 0.000 1.014 17 T CA -0.614 61.418 62.100 -0.113 0.000 1.037 17 T CB 1.530 70.277 68.868 -0.201 0.000 1.006 17 T HN 0.031 nan 8.240 nan 0.000 0.468 18 S N 2.626 118.225 115.700 -0.168 0.000 2.371 18 S HA 0.226 4.697 4.470 0.002 0.000 0.224 18 S C 1.381 175.857 174.600 -0.206 0.000 1.029 18 S CA 1.049 59.177 58.200 -0.120 0.000 0.978 18 S CB -0.137 63.016 63.200 -0.078 0.000 0.833 18 S HN 0.923 nan 8.310 nan 0.000 0.466 19 A N -0.391 122.204 122.820 -0.375 0.000 3.036 19 A HA 0.612 4.934 4.320 0.002 0.000 0.120 19 A C 1.524 178.857 177.584 -0.418 0.000 1.402 19 A CA 0.921 52.727 52.037 -0.387 0.000 1.949 19 A CB -1.274 17.640 19.000 -0.144 0.000 1.896 19 A HN 0.856 nan 8.150 nan 0.000 0.832 20 A N -0.197 122.475 122.820 -0.247 0.000 2.268 20 A HA -0.268 4.054 4.320 0.002 0.000 0.292 20 A C 1.500 178.939 177.584 -0.242 0.000 4.069 20 A CA 3.404 55.325 52.037 -0.193 0.000 1.021 20 A CB -2.041 16.868 19.000 -0.152 0.000 0.480 20 A HN 2.435 nan 8.150 nan 0.000 0.425 21 S N -1.604 113.901 115.700 -0.325 0.000 3.385 21 S HA 0.059 4.530 4.470 0.002 0.000 0.613 21 S C 0.216 174.751 174.600 -0.108 0.000 0.653 21 S CA 0.727 58.696 58.200 -0.384 0.000 1.401 21 S CB -1.466 61.277 63.200 -0.761 0.000 1.031 21 S HN 2.338 nan 8.310 nan 0.000 0.883 22 S N 2.362 118.069 115.700 0.011 0.000 2.587 22 S HA 0.391 4.862 4.470 0.002 0.000 0.260 22 S C 1.728 176.371 174.600 0.071 0.000 1.353 22 S CA -0.026 58.194 58.200 0.035 0.000 0.995 22 S CB 0.925 64.150 63.200 0.041 0.000 0.912 22 S HN 1.591 nan 8.310 nan 0.000 0.568 23 S N 1.290 117.021 115.700 0.051 0.000 2.440 23 S HA -0.167 4.304 4.470 0.002 0.000 0.238 23 S C 1.239 175.889 174.600 0.084 0.000 1.010 23 S CA 1.115 59.352 58.200 0.063 0.000 0.972 23 S CB -0.811 62.414 63.200 0.042 0.000 0.774 23 S HN 0.775 nan 8.310 nan 0.000 0.501 24 N N 0.321 119.068 118.700 0.077 0.000 2.463 24 N HA 0.043 4.784 4.740 0.002 0.000 0.181 24 N C 1.146 176.700 175.510 0.074 0.000 1.078 24 N CA 0.639 53.728 53.050 0.064 0.000 0.902 24 N CB -0.486 38.020 38.487 0.032 0.000 0.970 24 N HN 0.604 nan 8.380 nan 0.000 0.451 25 Y N 1.714 122.001 120.300 -0.022 0.000 2.040 25 Y HA -0.353 4.198 4.550 0.002 0.000 0.275 25 Y C 2.431 178.288 175.900 -0.072 0.000 1.171 25 Y CA 1.722 59.788 58.100 -0.058 0.000 1.123 25 Y CB -0.558 37.871 38.460 -0.052 0.000 0.963 25 Y HN 0.033 nan 8.280 nan 0.000 0.493 26 c N 0.833 119.492 118.600 0.098 0.000 2.429 26 c HA -0.188 4.383 4.570 0.002 0.000 0.277 26 c C 2.493 176.523 174.090 -0.101 0.000 1.262 26 c CA 1.199 57.510 56.329 -0.029 0.000 1.733 26 c CB -1.448 41.136 42.510 0.123 0.000 2.010 26 c HN 0.654 nan 8.230 nan 0.000 0.483 27 N N 0.921 119.657 118.700 0.059 0.000 2.091 27 N HA -0.185 4.557 4.740 0.002 0.000 0.193 27 N C 1.738 177.230 175.510 -0.030 0.000 1.021 27 N CA 1.577 54.686 53.050 0.097 0.000 0.862 27 N CB -0.554 37.990 38.487 0.094 0.000 1.018 27 N HN 0.682 nan 8.380 nan 0.000 0.429 28 Q N -0.586 119.143 119.800 -0.120 0.000 2.062 28 Q HA 0.106 4.447 4.340 0.002 0.000 0.196 28 Q C 1.991 177.833 176.000 -0.263 0.000 0.967 28 Q CA 0.794 56.495 55.803 -0.170 0.000 0.832 28 Q CB 0.006 28.637 28.738 -0.178 0.000 0.899 28 Q HN 0.285 nan 8.270 nan 0.000 0.442 29 M N -0.137 119.190 119.600 -0.455 0.000 2.132 29 M HA -0.069 4.412 4.480 0.002 0.000 0.263 29 M C 2.083 178.209 176.300 -0.290 0.000 1.065 29 M CA 1.220 56.169 55.300 -0.585 0.000 1.122 29 M CB -0.546 31.312 32.600 -1.236 0.000 1.365 29 M HN 0.305 nan 8.290 nan 0.000 0.411 30 M N -0.090 119.373 119.600 -0.227 0.000 2.159 30 M HA -0.190 4.291 4.480 0.002 0.000 0.263 30 M C 2.083 178.339 176.300 -0.074 0.000 1.063 30 M CA 1.513 56.713 55.300 -0.166 0.000 1.110 30 M CB -1.272 31.030 32.600 -0.497 0.000 1.374 30 M HN 0.278 nan 8.290 nan 0.000 0.411 31 K N 0.511 120.872 120.400 -0.065 0.000 2.001 31 K HA -0.121 4.200 4.320 0.002 0.000 0.208 31 K C 2.128 178.698 176.600 -0.051 0.000 1.048 31 K CA 1.916 58.184 56.287 -0.032 0.000 0.932 31 K CB 0.021 32.503 32.500 -0.030 0.000 0.715 31 K HN 0.361 nan 8.250 nan 0.000 0.437 32 S N 0.321 115.966 115.700 -0.091 0.000 2.423 32 S HA -0.018 4.453 4.470 0.002 0.000 0.231 32 S C 1.605 176.163 174.600 -0.069 0.000 1.014 32 S CA 0.416 58.563 58.200 -0.088 0.000 0.965 32 S CB -0.107 63.018 63.200 -0.124 0.000 0.785 32 S HN 0.221 nan 8.310 nan 0.000 0.495 33 R N 1.912 122.374 120.500 -0.063 0.000 2.320 33 R HA 0.242 4.584 4.340 0.002 0.000 0.211 33 R C -0.099 176.188 176.300 -0.022 0.000 0.931 33 R CA 0.037 56.122 56.100 -0.026 0.000 1.071 33 R CB -1.156 29.169 30.300 0.041 0.000 1.025 33 R HN 0.526 nan 8.270 nan 0.000 0.495 34 N N 0.617 119.306 118.700 -0.019 0.000 2.780 34 N HA -0.177 4.564 4.740 0.002 0.000 0.248 34 N C 0.143 175.654 175.510 0.002 0.000 1.102 34 N CA 0.568 53.616 53.050 -0.004 0.000 0.697 34 N CB -1.541 36.944 38.487 -0.004 0.000 1.028 34 N HN 0.295 nan 8.380 nan 0.000 0.554 35 L N -0.264 120.959 121.223 -0.000 0.000 2.700 35 L HA 0.138 4.479 4.340 0.002 0.000 0.234 35 L C 1.550 178.463 176.870 0.071 0.000 1.156 35 L CA 0.858 55.700 54.840 0.003 0.000 0.946 35 L CB 0.130 42.156 42.059 -0.055 0.000 1.216 35 L HN 0.266 nan 8.230 nan 0.000 0.493 36 T N -5.455 109.158 114.554 0.097 0.000 3.231 36 T HA 0.118 4.470 4.350 0.002 0.000 0.292 36 T C 1.187 176.020 174.700 0.222 0.000 1.001 36 T CA -0.405 61.801 62.100 0.177 0.000 0.920 36 T CB 0.469 69.434 68.868 0.162 0.000 1.140 36 T HN 0.061 nan 8.240 nan 0.000 0.525 37 K N 1.116 121.617 120.400 0.169 0.000 2.078 37 K HA 0.003 4.324 4.320 0.002 0.000 0.203 37 K C 1.073 177.814 176.600 0.235 0.000 1.043 37 K CA 1.129 57.523 56.287 0.179 0.000 0.960 37 K CB 0.103 32.657 32.500 0.090 0.000 0.761 37 K HN 0.141 nan 8.250 nan 0.000 0.448 38 D N 0.623 121.092 120.400 0.115 0.000 2.162 38 D HA -0.042 4.599 4.640 0.002 0.000 0.203 38 D C 0.649 176.849 176.300 -0.166 0.000 0.967 38 D CA 0.897 54.899 54.000 0.004 0.000 0.840 38 D CB 0.306 41.100 40.800 -0.010 0.000 0.972 38 D HN 0.352 nan 8.370 nan 0.000 0.482 39 R N -1.797 118.658 120.500 -0.075 0.000 2.826 39 R HA 0.443 4.785 4.340 0.002 0.000 0.269 39 R C -1.389 175.002 176.300 0.151 0.000 1.031 39 R CA -0.799 55.188 56.100 -0.188 0.000 0.900 39 R CB 0.442 30.650 30.300 -0.153 0.000 1.318 39 R HN -0.166 nan 8.270 nan 0.000 0.447 40 c N 1.763 120.473 118.600 0.183 0.000 2.416 40 c HA 0.282 4.853 4.570 0.002 0.000 0.355 40 c C 0.423 174.621 174.090 0.179 0.000 1.211 40 c CA -0.338 56.126 56.329 0.225 0.000 1.699 40 c CB -0.565 42.025 42.510 0.134 0.000 2.310 40 c HN 0.677 nan 8.230 nan 0.000 0.539 41 K N 5.047 125.569 120.400 0.203 0.000 2.453 41 K HA 0.027 4.348 4.320 0.002 0.000 0.280 41 K C -1.495 175.236 176.600 0.219 0.000 1.045 41 K CA -0.568 55.804 56.287 0.142 0.000 1.059 41 K CB 0.712 33.251 32.500 0.066 0.000 0.901 41 K HN 0.359 nan 8.250 nan 0.000 0.475 42 P HA -0.098 nan 4.420 nan 0.000 0.216 42 P C -0.544 176.862 177.300 0.177 0.000 1.153 42 P CA 0.544 63.727 63.100 0.138 0.000 0.844 42 P CB 0.352 32.096 31.700 0.073 0.000 0.787 43 V N -0.536 119.449 119.914 0.118 0.000 2.733 43 V HA 0.506 4.627 4.120 0.002 0.000 0.306 43 V C -0.852 175.239 176.094 -0.004 0.000 1.084 43 V CA -0.548 61.797 62.300 0.076 0.000 0.905 43 V CB 1.870 33.729 31.823 0.060 0.000 1.010 43 V HN -0.039 nan 8.190 nan 0.000 0.424 44 N N 1.435 120.082 118.700 -0.089 0.000 2.431 44 N HA 0.593 5.335 4.740 0.002 0.000 0.275 44 N C -1.224 174.050 175.510 -0.394 0.000 1.091 44 N CA -0.266 52.630 53.050 -0.256 0.000 0.922 44 N CB 2.382 40.639 38.487 -0.384 0.000 1.666 44 N HN 0.614 nan 8.380 nan 0.000 0.484 45 T N 2.470 116.680 114.554 -0.574 0.000 2.823 45 T HA 0.531 4.883 4.350 0.002 0.000 0.279 45 T C -1.033 173.190 174.700 -0.795 0.000 0.998 45 T CA -0.173 61.511 62.100 -0.694 0.000 0.994 45 T CB 0.273 68.464 68.868 -1.128 0.000 0.960 45 T HN 0.242 nan 8.240 nan 0.000 0.448 46 F N 1.627 121.389 119.950 -0.313 0.000 2.458 46 F HA 0.561 5.089 4.527 0.002 0.000 0.336 46 F C 0.032 175.544 175.800 -0.480 0.000 1.114 46 F CA -1.034 56.783 58.000 -0.306 0.000 0.987 46 F CB 1.444 40.374 39.000 -0.117 0.000 1.130 46 F HN 0.176 nan 8.300 nan 0.000 0.458 47 V N 3.495 123.286 119.914 -0.205 0.000 2.398 47 V HA 0.236 4.358 4.120 0.002 0.000 0.286 47 V C -0.179 175.788 176.094 -0.211 0.000 1.026 47 V CA -0.822 61.361 62.300 -0.196 0.000 0.868 47 V CB 0.936 32.782 31.823 0.038 0.000 0.982 47 V HN 0.631 nan 8.190 nan 0.000 0.443 48 H N 4.048 123.163 119.070 0.074 0.000 2.483 48 H HA 0.517 5.074 4.556 0.002 0.000 0.224 48 H C -0.184 175.171 175.328 0.045 0.000 1.690 48 H CA -0.224 55.852 56.048 0.047 0.000 1.217 48 H CB 0.275 30.037 29.762 0.001 0.000 1.619 48 H HN 0.636 nan 8.280 nan 0.000 0.528 49 E N 0.596 120.874 120.200 0.130 0.000 2.433 49 E HA 0.217 4.568 4.350 0.002 0.000 0.273 49 E C -0.043 176.615 176.600 0.096 0.000 0.950 49 E CA -0.804 55.657 56.400 0.102 0.000 0.796 49 E CB 1.912 31.665 29.700 0.088 0.000 1.330 49 E HN 0.352 nan 8.360 nan 0.000 0.455 50 S N 0.127 115.874 115.700 0.078 0.000 2.579 50 S HA 0.015 4.486 4.470 0.002 0.000 0.275 50 S C 1.197 175.846 174.600 0.082 0.000 1.345 50 S CA -0.483 57.760 58.200 0.072 0.000 1.031 50 S CB 0.553 63.787 63.200 0.056 0.000 0.892 50 S HN 0.535 nan 8.310 nan 0.000 0.529 51 L N 2.745 124.017 121.223 0.082 0.000 2.042 51 L HA 0.010 4.351 4.340 0.002 0.000 0.210 51 L C 2.614 179.523 176.870 0.065 0.000 1.076 51 L CA 2.425 57.319 54.840 0.091 0.000 0.749 51 L CB -1.608 40.502 42.059 0.085 0.000 0.893 51 L HN 0.967 nan 8.230 nan 0.000 0.432 52 A N -0.869 121.980 122.820 0.049 0.000 1.908 52 A HA -0.241 4.080 4.320 0.002 0.000 0.218 52 A C 2.013 179.617 177.584 0.033 0.000 1.181 52 A CA 1.988 54.046 52.037 0.034 0.000 0.627 52 A CB -0.854 18.164 19.000 0.031 0.000 0.818 52 A HN 0.527 nan 8.150 nan 0.000 0.445 53 D N -0.509 119.918 120.400 0.045 0.000 2.144 53 D HA -0.079 4.562 4.640 0.002 0.000 0.200 53 D C 2.050 178.375 176.300 0.043 0.000 0.978 53 D CA 1.348 55.375 54.000 0.046 0.000 0.833 53 D CB -0.280 40.552 40.800 0.054 0.000 0.961 53 D HN 0.237 nan 8.370 nan 0.000 0.470 54 V N 0.667 120.618 119.914 0.061 0.000 2.379 54 V HA -0.202 3.919 4.120 0.002 0.000 0.245 54 V C 2.410 178.498 176.094 -0.010 0.000 1.044 54 V CA 1.358 63.698 62.300 0.067 0.000 1.036 54 V CB -0.507 31.416 31.823 0.168 0.000 0.664 54 V HN 0.164 nan 8.190 nan 0.000 0.453 55 Q N 0.120 119.909 119.800 -0.018 0.000 2.135 55 Q HA -0.204 4.137 4.340 0.002 0.000 0.204 55 Q C 2.358 178.308 176.000 -0.084 0.000 0.981 55 Q CA 1.775 57.533 55.803 -0.076 0.000 0.856 55 Q CB -0.445 28.268 28.738 -0.042 0.000 0.902 55 Q HN 0.675 nan 8.270 nan 0.000 0.425 56 A N 0.310 123.106 122.820 -0.041 0.000 2.070 56 A HA -0.123 4.199 4.320 0.002 0.000 0.220 56 A C 2.233 179.778 177.584 -0.065 0.000 1.159 56 A CA 1.050 53.068 52.037 -0.032 0.000 0.656 56 A CB -0.474 18.532 19.000 0.009 0.000 0.800 56 A HN 0.225 nan 8.150 nan 0.000 0.453 57 V N -0.931 118.933 119.914 -0.083 0.000 2.594 57 V HA -0.306 3.815 4.120 0.002 0.000 0.253 57 V C 2.333 178.308 176.094 -0.199 0.000 1.069 57 V CA 1.779 64.012 62.300 -0.110 0.000 1.082 57 V CB -1.192 30.583 31.823 -0.080 0.000 0.680 57 V HN 0.713 nan 8.190 nan 0.000 0.469 58 c N 0.770 119.190 118.600 -0.301 0.000 2.430 58 c HA -0.043 4.528 4.570 0.002 0.000 0.288 58 c C 2.553 176.250 174.090 -0.654 0.000 1.448 58 c CA 1.164 57.124 56.329 -0.614 0.000 1.784 58 c CB -1.522 40.699 42.510 -0.481 0.000 1.776 58 c HN 0.742 nan 8.230 nan 0.000 0.547 59 S N -1.479 114.045 115.700 -0.294 0.000 2.593 59 S HA 0.202 4.673 4.470 0.002 0.000 0.236 59 S C 0.438 175.029 174.600 -0.016 0.000 0.991 59 S CA -0.375 57.742 58.200 -0.137 0.000 0.963 59 S CB 0.014 63.188 63.200 -0.044 0.000 0.865 59 S HN 0.704 nan 8.310 nan 0.000 0.488 60 Q N 1.394 121.151 119.800 -0.073 0.000 3.028 60 Q HA 0.370 4.711 4.340 0.002 0.000 0.204 60 Q C -0.298 175.631 176.000 -0.120 0.000 1.155 60 Q CA -0.779 54.898 55.803 -0.209 0.000 0.447 60 Q CB 0.232 28.643 28.738 -0.545 0.000 5.412 60 Q HN 0.260 nan 8.270 nan 0.000 0.322 61 K N 2.335 122.475 120.400 -0.434 0.000 2.338 61 K HA 0.042 4.363 4.320 0.002 0.000 0.290 61 K C -0.598 175.983 176.600 -0.032 0.000 1.069 61 K CA 0.096 56.310 56.287 -0.122 0.000 0.941 61 K CB 0.018 32.429 32.500 -0.148 0.000 1.023 61 K HN 0.406 nan 8.250 nan 0.000 0.477 62 N N 3.812 122.513 118.700 0.002 0.000 2.452 62 N HA 0.064 4.805 4.740 0.002 0.000 0.266 62 N C -0.677 174.697 175.510 -0.226 0.000 1.175 62 N CA -0.412 52.483 53.050 -0.259 0.000 0.945 62 N CB 0.654 39.064 38.487 -0.128 0.000 1.063 62 N HN 0.349 nan 8.380 nan 0.000 0.472 63 V N 0.633 120.361 119.914 -0.311 0.000 3.078 63 V HA 0.780 4.901 4.120 0.002 0.000 0.311 63 V C -0.085 175.890 176.094 -0.199 0.000 1.138 63 V CA -1.233 60.949 62.300 -0.197 0.000 1.007 63 V CB 1.079 32.811 31.823 -0.153 0.000 1.045 63 V HN 0.677 nan 8.190 nan 0.000 0.432 64 A N 1.404 124.146 122.820 -0.130 0.000 2.477 64 A HA 0.493 4.814 4.320 0.002 0.000 0.246 64 A C 0.504 178.031 177.584 -0.096 0.000 1.078 64 A CA 0.004 51.978 52.037 -0.104 0.000 0.770 64 A CB -0.375 18.584 19.000 -0.070 0.000 1.011 64 A HN 1.215 nan 8.150 nan 0.000 0.494 65 c N 2.046 120.596 118.600 -0.083 0.000 2.604 65 c HA 0.178 4.749 4.570 0.002 0.000 0.396 65 c C 2.027 176.100 174.090 -0.028 0.000 1.282 65 c CA -0.477 55.823 56.329 -0.048 0.000 2.292 65 c CB 0.268 42.757 42.510 -0.036 0.000 2.633 65 c HN 1.044 nan 8.230 nan 0.000 0.620 66 K N 1.676 122.076 120.400 -0.000 0.000 2.160 66 K HA -0.178 4.143 4.320 0.002 0.000 0.206 66 K C 1.466 178.064 176.600 -0.003 0.000 1.047 66 K CA 1.920 58.211 56.287 0.006 0.000 0.930 66 K CB -0.158 32.364 32.500 0.035 0.000 0.720 66 K HN 0.778 nan 8.250 nan 0.000 0.450 67 N N -0.471 118.220 118.700 -0.014 0.000 2.461 67 N HA -0.011 4.730 4.740 0.002 0.000 0.188 67 N C 0.968 176.461 175.510 -0.029 0.000 1.134 67 N CA 1.012 54.046 53.050 -0.027 0.000 0.878 67 N CB 0.533 38.989 38.487 -0.052 0.000 0.972 67 N HN 0.244 nan 8.380 nan 0.000 0.456 68 G N -1.090 107.692 108.800 -0.030 0.000 2.195 68 G HA2 -0.277 3.685 3.960 0.002 0.000 0.246 68 G HA3 -0.277 3.685 3.960 0.002 0.000 0.246 68 G C -0.104 174.775 174.900 -0.035 0.000 0.984 68 G CA 0.046 45.128 45.100 -0.030 0.000 0.633 68 G HN 0.394 nan 8.290 nan 0.000 0.525 69 Q N 0.363 120.140 119.800 -0.039 0.000 2.492 69 Q HA 0.417 4.758 4.340 0.002 0.000 0.238 69 Q C 1.660 177.628 176.000 -0.052 0.000 1.045 69 Q CA 1.031 56.811 55.803 -0.038 0.000 0.934 69 Q CB 0.708 29.424 28.738 -0.037 0.000 1.276 69 Q HN 0.630 nan 8.270 nan 0.000 0.521 70 T N -2.677 111.848 114.554 -0.048 0.000 3.105 70 T HA 0.024 4.376 4.350 0.002 0.000 0.253 70 T C 0.570 175.199 174.700 -0.119 0.000 1.047 70 T CA -0.168 61.886 62.100 -0.077 0.000 0.944 70 T CB -0.055 68.784 68.868 -0.048 0.000 1.016 70 T HN 0.543 nan 8.240 nan 0.000 0.544 71 N N 0.714 119.368 118.700 -0.076 0.000 2.376 71 N HA 0.156 4.897 4.740 0.002 0.000 0.249 71 N C -0.497 174.926 175.510 -0.145 0.000 1.140 71 N CA -0.452 52.587 53.050 -0.018 0.000 0.870 71 N CB -0.742 37.836 38.487 0.152 0.000 1.124 71 N HN 0.280 nan 8.380 nan 0.000 0.505 72 c N 0.482 118.853 118.600 -0.382 0.000 2.365 72 c HA 0.600 5.171 4.570 0.002 0.000 0.349 72 c C -0.707 172.932 174.090 -0.751 0.000 1.191 72 c CA -0.405 55.715 56.329 -0.349 0.000 2.114 72 c CB -0.123 42.273 42.510 -0.190 0.000 2.367 72 c HN 0.430 nan 8.230 nan 0.000 0.530 73 Y N 0.626 120.850 120.300 -0.126 0.000 2.433 73 Y HA 0.459 5.011 4.550 0.002 0.000 0.337 73 Y C -0.083 175.706 175.900 -0.184 0.000 1.026 73 Y CA -0.437 57.577 58.100 -0.144 0.000 1.037 73 Y CB 1.145 39.523 38.460 -0.137 0.000 1.245 73 Y HN 0.615 nan 8.280 nan 0.000 0.443 74 Q N 2.269 122.017 119.800 -0.087 0.000 2.271 74 Q HA 0.489 4.830 4.340 0.002 0.000 0.258 74 Q C -0.450 175.448 176.000 -0.169 0.000 0.936 74 Q CA -0.834 54.897 55.803 -0.120 0.000 0.909 74 Q CB 1.229 29.891 28.738 -0.127 0.000 1.253 74 Q HN 0.802 nan 8.270 nan 0.000 0.440 75 S N 3.151 118.809 115.700 -0.070 0.000 2.549 75 S HA 0.023 4.494 4.470 0.002 0.000 0.286 75 S C 0.345 174.991 174.600 0.077 0.000 1.314 75 S CA -0.259 57.919 58.200 -0.038 0.000 1.062 75 S CB 0.348 63.575 63.200 0.046 0.000 0.865 75 S HN 0.675 nan 8.310 nan 0.000 0.498 76 Y N 2.220 122.611 120.300 0.152 0.000 2.293 76 Y HA 0.087 4.638 4.550 0.001 0.000 0.291 76 Y C 1.558 177.609 175.900 0.251 0.000 1.137 76 Y CA 0.447 58.639 58.100 0.155 0.000 1.202 76 Y CB -0.405 38.108 38.460 0.088 0.000 0.990 76 Y HN 0.581 nan 8.280 nan 0.000 0.537 77 S N -0.582 115.302 115.700 0.306 0.000 2.593 77 S HA 0.345 4.816 4.470 0.002 0.000 0.297 77 S C 0.137 174.652 174.600 -0.142 0.000 1.112 77 S CA -0.798 57.478 58.200 0.127 0.000 1.043 77 S CB 1.290 64.541 63.200 0.085 0.000 1.054 77 S HN 0.296 nan 8.310 nan 0.000 0.516 78 T N 0.449 114.763 114.554 -0.401 0.000 2.903 78 T HA 0.454 4.805 4.350 0.002 0.000 0.314 78 T C -0.142 174.470 174.700 -0.147 0.000 1.078 78 T CA -0.209 61.627 62.100 -0.440 0.000 1.114 78 T CB -0.113 68.555 68.868 -0.333 0.000 0.987 78 T HN 0.488 nan 8.240 nan 0.000 0.548 79 M N 1.741 121.291 119.600 -0.085 0.000 2.591 79 M HA 0.366 4.848 4.480 0.002 0.000 0.306 79 M C 0.152 176.466 176.300 0.023 0.000 1.190 79 M CA -0.912 54.387 55.300 -0.001 0.000 0.889 79 M CB 2.587 35.210 32.600 0.038 0.000 1.728 79 M HN 0.767 nan 8.290 nan 0.000 0.458 80 S N 3.316 119.050 115.700 0.057 0.000 2.488 80 S HA 0.571 5.042 4.470 0.002 0.000 0.278 80 S C -0.639 174.033 174.600 0.120 0.000 1.259 80 S CA -0.556 57.706 58.200 0.102 0.000 1.061 80 S CB -0.318 62.962 63.200 0.134 0.000 0.910 80 S HN 0.554 nan 8.310 nan 0.000 0.491 81 I N 1.734 122.363 120.570 0.099 0.000 2.969 81 I HA 0.702 4.873 4.170 0.002 0.000 0.307 81 I C -0.967 175.173 176.117 0.039 0.000 1.149 81 I CA -0.782 60.507 61.300 -0.018 0.000 1.008 81 I CB 2.490 40.482 38.000 -0.012 0.000 1.232 81 I HN 0.338 nan 8.210 nan 0.000 0.435 82 T N 1.985 116.530 114.554 -0.016 0.000 2.840 82 T HA 0.364 4.716 4.350 0.002 0.000 0.287 82 T C -1.086 173.650 174.700 0.061 0.000 0.991 82 T CA -0.418 61.727 62.100 0.075 0.000 0.964 82 T CB 1.147 70.086 68.868 0.118 0.000 0.954 82 T HN 0.511 nan 8.240 nan 0.000 0.438 83 D N 1.795 122.220 120.400 0.042 0.000 2.210 83 D HA 0.376 5.017 4.640 0.002 0.000 0.249 83 D C -0.403 175.950 176.300 0.089 0.000 1.078 83 D CA -0.230 53.782 54.000 0.020 0.000 0.875 83 D CB 1.199 42.010 40.800 0.019 0.000 1.175 83 D HN 0.491 nan 8.370 nan 0.000 0.440 84 c N 2.676 121.317 118.600 0.067 0.000 2.319 84 c HA 0.544 5.115 4.570 0.002 0.000 0.323 84 c C 0.466 174.669 174.090 0.188 0.000 1.277 84 c CA -0.825 55.574 56.329 0.118 0.000 1.517 84 c CB 0.330 42.825 42.510 -0.025 0.000 2.206 84 c HN 0.485 nan 8.230 nan 0.000 0.486 85 R N 2.009 122.682 120.500 0.289 0.000 2.513 85 R HA 0.317 4.659 4.340 0.002 0.000 0.301 85 R C -0.293 176.151 176.300 0.240 0.000 0.968 85 R CA -0.285 55.963 56.100 0.247 0.000 0.872 85 R CB 1.010 31.386 30.300 0.127 0.000 1.177 85 R HN 0.896 nan 8.270 nan 0.000 0.444 86 E N 2.658 122.923 120.200 0.109 0.000 2.465 86 E HA -0.030 4.321 4.350 0.002 0.000 0.260 86 E C -0.351 176.166 176.600 -0.138 0.000 0.980 86 E CA 0.117 56.349 56.400 -0.281 0.000 0.927 86 E CB 0.699 30.238 29.700 -0.268 0.000 0.934 86 E HN 0.630 nan 8.360 nan 0.000 0.459 87 T N 1.248 115.699 114.554 -0.172 0.000 2.860 87 T HA 0.200 4.551 4.350 0.002 0.000 0.299 87 T C 1.315 175.972 174.700 -0.071 0.000 1.045 87 T CA -0.342 61.710 62.100 -0.080 0.000 1.071 87 T CB 1.474 70.303 68.868 -0.065 0.000 0.985 87 T HN 0.518 nan 8.240 nan 0.000 0.537 88 G N 0.295 109.072 108.800 -0.037 0.000 2.470 88 G HA2 -0.134 3.828 3.960 0.002 0.000 0.220 88 G HA3 -0.134 3.828 3.960 0.002 0.000 0.220 88 G C 1.529 176.411 174.900 -0.030 0.000 1.121 88 G CA 0.706 45.789 45.100 -0.028 0.000 0.766 88 G HN 0.981 nan 8.290 nan 0.000 0.553 89 S N -0.755 114.924 115.700 -0.035 0.000 2.540 89 S HA 0.286 4.757 4.470 0.002 0.000 0.218 89 S C 1.089 175.665 174.600 -0.041 0.000 0.977 89 S CA 0.416 58.598 58.200 -0.030 0.000 0.918 89 S CB 0.137 63.324 63.200 -0.022 0.000 0.806 89 S HN 0.197 nan 8.310 nan 0.000 0.496 90 S N 2.528 118.187 115.700 -0.068 0.000 2.525 90 S HA 0.251 4.722 4.470 0.002 0.000 0.285 90 S C -0.628 173.944 174.600 -0.047 0.000 1.283 90 S CA -0.109 58.037 58.200 -0.089 0.000 1.072 90 S CB -0.089 63.000 63.200 -0.186 0.000 0.867 90 S HN 0.280 nan 8.310 nan 0.000 0.492 91 K N 4.711 125.096 120.400 -0.024 0.000 2.535 91 K HA 0.137 4.458 4.320 0.002 0.000 0.253 91 K C -0.842 175.786 176.600 0.046 0.000 0.953 91 K CA -0.564 55.734 56.287 0.019 0.000 0.863 91 K CB 1.124 33.632 32.500 0.012 0.000 1.111 91 K HN 0.794 nan 8.250 nan 0.000 0.431 92 Y N 5.410 125.692 120.300 -0.029 0.000 2.904 92 Y HA -0.072 4.479 4.550 0.002 0.000 0.336 92 Y C -0.837 175.058 175.900 -0.009 0.000 1.263 92 Y CA -0.283 57.809 58.100 -0.013 0.000 1.547 92 Y CB 0.686 39.142 38.460 -0.006 0.000 1.272 92 Y HN 0.492 nan 8.280 nan 0.000 0.596 93 P HA 0.015 nan 4.420 nan 0.000 0.249 93 P C -0.874 176.209 177.300 -0.362 0.000 1.229 93 P CA 0.625 63.157 63.100 -0.947 0.000 0.788 93 P CB 0.077 31.317 31.700 -0.767 0.000 1.072 94 N N 0.223 118.812 118.700 -0.184 0.000 3.245 94 N HA 0.121 4.863 4.740 0.002 0.000 0.296 94 N C -0.373 175.104 175.510 -0.056 0.000 1.254 94 N CA -0.376 52.618 53.050 -0.094 0.000 1.190 94 N CB -0.450 37.997 38.487 -0.067 0.000 1.460 94 N HN 0.089 nan 8.380 nan 0.000 0.538 95 c N 1.669 120.253 118.600 -0.027 0.000 2.648 95 c HA 0.453 5.024 4.570 0.002 0.000 0.415 95 c C 1.067 175.117 174.090 -0.067 0.000 1.366 95 c CA -0.755 55.556 56.329 -0.031 0.000 1.756 95 c CB -1.429 41.163 42.510 0.138 0.000 2.549 95 c HN 0.548 nan 8.230 nan 0.000 0.597 96 A N 3.706 126.364 122.820 -0.270 0.000 2.355 96 A HA 0.845 5.167 4.320 0.002 0.000 0.317 96 A C -1.319 176.011 177.584 -0.424 0.000 1.094 96 A CA -0.368 51.559 52.037 -0.184 0.000 0.764 96 A CB 0.736 19.678 19.000 -0.097 0.000 1.230 96 A HN 0.809 nan 8.150 nan 0.000 0.448 97 Y N 0.503 120.821 120.300 0.031 0.000 2.512 97 Y HA 0.490 5.042 4.550 0.003 0.000 0.348 97 Y C 0.209 176.138 175.900 0.048 0.000 0.990 97 Y CA -0.667 57.460 58.100 0.044 0.000 1.033 97 Y CB 2.250 40.744 38.460 0.058 0.000 1.259 97 Y HN 0.717 nan 8.280 nan 0.000 0.461 98 K N 1.373 121.895 120.400 0.202 0.000 2.234 98 K HA 0.418 4.739 4.320 0.002 0.000 0.282 98 K C -0.947 175.755 176.600 0.171 0.000 1.039 98 K CA -0.223 56.151 56.287 0.146 0.000 0.928 98 K CB 0.710 33.268 32.500 0.096 0.000 1.039 98 K HN 0.702 nan 8.250 nan 0.000 0.470 99 T N 3.369 118.009 114.554 0.144 0.000 2.743 99 T HA 0.226 4.578 4.350 0.002 0.000 0.292 99 T C -0.960 173.792 174.700 0.088 0.000 0.972 99 T CA -0.385 61.802 62.100 0.145 0.000 0.967 99 T CB 1.178 70.144 68.868 0.164 0.000 0.926 99 T HN 0.538 nan 8.240 nan 0.000 0.459 100 T N 3.828 118.429 114.554 0.078 0.000 2.864 100 T HA 0.345 4.697 4.350 0.002 0.000 0.299 100 T C -0.325 174.393 174.700 0.031 0.000 1.011 100 T CA -0.744 61.384 62.100 0.047 0.000 0.975 100 T CB 1.524 70.421 68.868 0.049 0.000 0.962 100 T HN 0.425 nan 8.240 nan 0.000 0.448 101 Q N 2.478 122.282 119.800 0.007 0.000 2.288 101 Q HA 0.711 5.053 4.340 0.002 0.000 0.254 101 Q C -0.838 175.170 176.000 0.013 0.000 0.932 101 Q CA -0.222 55.581 55.803 -0.001 0.000 0.902 101 Q CB 0.821 29.535 28.738 -0.041 0.000 1.203 101 Q HN 0.888 nan 8.270 nan 0.000 0.415 102 A N 3.966 126.801 122.820 0.026 0.000 2.609 102 A HA 0.649 4.970 4.320 0.002 0.000 0.291 102 A C -1.491 176.109 177.584 0.026 0.000 1.096 102 A CA -0.941 51.111 52.037 0.025 0.000 0.684 102 A CB 1.507 20.526 19.000 0.032 0.000 1.282 102 A HN 0.801 nan 8.150 nan 0.000 0.412 103 N N 1.294 120.003 118.700 0.014 0.000 2.479 103 N HA 0.453 5.194 4.740 0.002 0.000 0.261 103 N C -1.247 174.249 175.510 -0.022 0.000 0.979 103 N CA -0.190 52.858 53.050 -0.003 0.000 0.930 103 N CB 1.586 40.065 38.487 -0.014 0.000 1.172 103 N HN 0.553 nan 8.380 nan 0.000 0.499 104 K N 0.517 120.899 120.400 -0.029 0.000 2.509 104 K HA 0.366 4.687 4.320 0.002 0.000 0.266 104 K C -0.863 175.689 176.600 -0.080 0.000 0.987 104 K CA -0.772 55.501 56.287 -0.023 0.000 0.868 104 K CB 2.131 34.669 32.500 0.063 0.000 1.421 104 K HN 0.399 nan 8.250 nan 0.000 0.444 105 H N 1.964 121.057 119.070 0.038 0.000 2.722 105 H HA 0.157 4.715 4.556 0.003 0.000 0.328 105 H C 0.147 175.475 175.328 -0.002 0.000 1.067 105 H CA 0.007 56.065 56.048 0.018 0.000 1.447 105 H CB 0.413 30.177 29.762 0.004 0.000 1.469 105 H HN 0.474 nan 8.280 nan 0.000 0.544 106 I N 0.810 121.423 120.570 0.071 0.000 2.577 106 I HA 0.455 4.626 4.170 0.002 0.000 0.300 106 I C -0.351 175.654 176.117 -0.185 0.000 0.990 106 I CA -0.711 60.554 61.300 -0.057 0.000 1.283 106 I CB 1.138 39.145 38.000 0.011 0.000 1.411 106 I HN 0.342 nan 8.210 nan 0.000 0.515 107 I N 6.097 126.420 120.570 -0.413 0.000 2.418 107 I HA 0.446 4.617 4.170 0.002 0.000 0.287 107 I C -0.424 175.381 176.117 -0.520 0.000 1.008 107 I CA -0.893 60.196 61.300 -0.352 0.000 1.104 107 I CB 1.864 39.710 38.000 -0.257 0.000 1.264 107 I HN 0.565 nan 8.210 nan 0.000 0.438 108 V N 2.707 122.435 119.914 -0.309 0.000 2.864 108 V HA 0.926 5.047 4.120 0.002 0.000 0.314 108 V C -0.061 175.974 176.094 -0.099 0.000 1.073 108 V CA -0.729 61.413 62.300 -0.264 0.000 0.956 108 V CB 1.744 33.421 31.823 -0.243 0.000 1.023 108 V HN 0.738 nan 8.190 nan 0.000 0.435 109 A N 2.079 124.879 122.820 -0.033 0.000 2.301 109 A HA 0.754 5.076 4.320 0.002 0.000 0.312 109 A C -0.091 177.431 177.584 -0.104 0.000 1.182 109 A CA -0.324 51.725 52.037 0.020 0.000 0.826 109 A CB 0.389 19.460 19.000 0.118 0.000 1.134 109 A HN 1.157 nan 8.150 nan 0.000 0.501 110 c N 1.554 120.064 118.600 -0.151 0.000 2.493 110 c HA 0.837 5.409 4.570 0.002 0.000 0.326 110 c C 0.134 173.893 174.090 -0.552 0.000 1.200 110 c CA -0.488 55.517 56.329 -0.540 0.000 1.739 110 c CB 0.809 42.694 42.510 -1.043 0.000 2.300 110 c HN 0.957 nan 8.230 nan 0.000 0.500 111 E N 0.152 120.068 120.200 -0.473 0.000 2.430 111 E HA 0.617 4.968 4.350 0.002 0.000 0.279 111 E C -0.259 176.349 176.600 0.015 0.000 1.003 111 E CA -0.307 56.038 56.400 -0.092 0.000 0.801 111 E CB 2.338 32.028 29.700 -0.016 0.000 1.313 111 E HN 1.262 nan 8.360 nan 0.000 0.459 112 G N 1.614 110.519 108.800 0.175 0.000 2.710 112 G HA2 -0.165 3.796 3.960 0.002 0.000 0.668 112 G HA3 -0.165 3.796 3.960 0.002 0.000 0.668 112 G C -1.106 173.890 174.900 0.159 0.000 1.320 112 G CA -0.595 44.579 45.100 0.124 0.000 0.860 112 G HN 0.445 nan 8.290 nan 0.000 0.538 113 N N 1.359 120.110 118.700 0.085 0.000 2.540 113 N HA 0.586 5.327 4.740 0.002 0.000 0.275 113 N C -1.494 174.041 175.510 0.042 0.000 1.053 113 N CA -1.034 52.055 53.050 0.064 0.000 0.876 113 N CB 1.088 39.596 38.487 0.036 0.000 1.284 113 N HN 0.742 nan 8.380 nan 0.000 0.518 114 P HA 0.146 nan 4.420 nan 0.000 0.272 114 P C -0.917 176.442 177.300 0.097 0.000 1.230 114 P CA -0.204 62.930 63.100 0.056 0.000 0.788 114 P CB 0.670 32.388 31.700 0.030 0.000 0.949 115 Y N 1.917 122.180 120.300 -0.061 0.000 2.539 115 Y HA 0.346 4.897 4.550 0.002 0.000 0.352 115 Y C 0.181 176.010 175.900 -0.118 0.000 1.004 115 Y CA -0.403 57.645 58.100 -0.087 0.000 1.278 115 Y CB -0.177 38.218 38.460 -0.108 0.000 1.136 115 Y HN 0.233 nan 8.280 nan 0.000 0.528 116 V N 4.071 123.822 119.914 -0.271 0.000 3.102 116 V HA 0.746 4.867 4.120 0.002 0.000 0.312 116 V C -2.969 172.872 176.094 -0.422 0.000 1.135 116 V CA -3.342 58.786 62.300 -0.287 0.000 1.022 116 V CB 2.034 33.765 31.823 -0.154 0.000 1.056 116 V HN 0.462 nan 8.190 nan 0.000 0.436 117 P HA 0.294 nan 4.420 nan 0.000 0.271 117 P C 0.461 177.360 177.300 -0.669 0.000 1.216 117 P CA 0.283 62.912 63.100 -0.784 0.000 0.771 117 P CB 1.062 31.917 31.700 -1.408 0.000 0.864 118 V N -0.418 119.284 119.914 -0.354 0.000 3.485 118 V HA 0.306 4.427 4.120 0.002 0.000 0.280 118 V C 0.263 176.534 176.094 0.295 0.000 1.495 118 V CA 0.451 62.750 62.300 -0.002 0.000 1.018 118 V CB -0.538 31.288 31.823 0.006 0.000 0.818 118 V HN 0.601 nan 8.190 nan 0.000 0.436 119 H N -0.462 118.699 119.070 0.152 0.000 2.974 119 H HA 0.447 5.004 4.556 0.002 0.000 0.366 119 H C -2.282 173.202 175.328 0.260 0.000 1.155 119 H CA -0.684 55.518 56.048 0.256 0.000 1.186 119 H CB 2.572 32.390 29.762 0.093 0.000 1.799 119 H HN 0.222 nan 8.280 nan 0.000 0.541 120 F N 4.534 124.184 119.950 -0.501 0.000 2.391 120 F HA 0.133 4.660 4.527 0.001 0.000 0.359 120 F C 0.551 175.811 175.800 -0.899 0.000 1.122 120 F CA -0.146 57.471 58.000 -0.640 0.000 1.120 120 F CB 0.953 39.284 39.000 -1.115 0.000 1.142 120 F HN 0.674 nan 8.300 nan 0.000 0.483 121 D N 3.570 123.481 120.400 -0.814 0.000 2.269 121 D HA 0.372 5.014 4.640 0.002 0.000 0.220 121 D C -0.243 175.937 176.300 -0.201 0.000 0.962 121 D CA 1.106 54.871 54.000 -0.392 0.000 0.884 121 D CB 0.499 41.215 40.800 -0.140 0.000 1.023 121 D HN 0.589 nan 8.370 nan 0.000 0.484 122 A N -1.127 121.469 122.820 -0.375 0.000 2.544 122 A HA 0.587 4.908 4.320 0.002 0.000 0.291 122 A C -1.366 176.147 177.584 -0.118 0.000 1.055 122 A CA -0.280 51.699 52.037 -0.098 0.000 0.651 122 A CB 0.848 19.810 19.000 -0.062 0.000 1.296 122 A HN 0.161 nan 8.150 nan 0.000 0.431 123 S N -0.577 115.176 115.700 0.089 0.000 2.542 123 S HA 0.899 5.370 4.470 0.002 0.000 0.293 123 S C -0.235 174.410 174.600 0.074 0.000 1.089 123 S CA 0.018 58.278 58.200 0.100 0.000 0.961 123 S CB 1.156 64.481 63.200 0.208 0.000 1.062 123 S HN 2.307 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.966 119.914 0.087 0.000 2.409 124 V HA 0.000 4.121 4.120 0.002 0.000 0.244 124 V CA 0.000 62.350 62.300 0.084 0.000 1.235 124 V CB 0.000 31.843 31.823 0.034 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556