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 2g8q_1_B 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 0.019 0.000 0.988 1 K CA 0.000 56.297 56.287 0.016 0.000 0.838 1 K CB 0.000 32.510 32.500 0.017 0.000 1.064 2 E N 2.374 122.587 120.200 0.021 0.000 2.376 2 E HA 0.040 4.385 4.350 -0.009 0.000 0.266 2 E C -0.237 176.383 176.600 0.034 0.000 1.009 2 E CA -0.088 56.328 56.400 0.027 0.000 0.902 2 E CB 0.720 30.436 29.700 0.027 0.000 0.972 2 E HN 0.514 nan 8.360 nan 0.000 0.439 3 T N 1.384 115.961 114.554 0.038 0.000 2.813 3 T HA 0.301 4.646 4.350 -0.009 0.000 0.297 3 T C 1.211 175.946 174.700 0.059 0.000 1.036 3 T CA -0.188 61.938 62.100 0.042 0.000 1.044 3 T CB 1.550 70.442 68.868 0.039 0.000 0.993 3 T HN 0.514 nan 8.240 nan 0.000 0.535 4 A N 1.561 124.417 122.820 0.060 0.000 1.902 4 A HA 0.162 4.476 4.320 -0.009 0.000 0.217 4 A C 2.664 180.320 177.584 0.119 0.000 1.181 4 A CA 1.807 53.895 52.037 0.086 0.000 0.623 4 A CB -1.539 17.501 19.000 0.066 0.000 0.818 4 A HN 1.262 nan 8.150 nan 0.000 0.443 5 A N -0.218 122.651 122.820 0.082 0.000 1.902 5 A HA 0.157 4.472 4.320 -0.009 0.000 0.217 5 A C 2.482 180.160 177.584 0.156 0.000 1.181 5 A CA 2.098 54.190 52.037 0.093 0.000 0.623 5 A CB -0.929 18.092 19.000 0.035 0.000 0.818 5 A HN 1.044 nan 8.150 nan 0.000 0.443 6 A N -0.330 122.556 122.820 0.110 0.000 1.929 6 A HA -0.105 4.209 4.320 -0.009 0.000 0.216 6 A C 2.109 179.755 177.584 0.103 0.000 1.176 6 A CA 1.843 53.939 52.037 0.099 0.000 0.628 6 A CB -0.417 18.620 19.000 0.062 0.000 0.816 6 A HN 0.554 nan 8.150 nan 0.000 0.444 7 K N -1.286 119.178 120.400 0.106 0.000 2.057 7 K HA -0.179 4.135 4.320 -0.009 0.000 0.207 7 K C 1.777 178.441 176.600 0.107 0.000 1.049 7 K CA 1.708 58.045 56.287 0.084 0.000 0.931 7 K CB -0.353 32.200 32.500 0.088 0.000 0.714 7 K HN 0.412 nan 8.250 nan 0.000 0.440 8 F N 2.126 122.121 119.950 0.076 0.000 2.126 8 F HA -0.176 4.346 4.527 -0.007 0.000 0.299 8 F C 1.844 177.708 175.800 0.106 0.000 1.096 8 F CA 1.762 59.850 58.000 0.147 0.000 1.255 8 F CB 0.012 39.096 39.000 0.140 0.000 0.997 8 F HN 0.133 nan 8.300 nan 0.000 0.479 9 E N -0.095 120.235 120.200 0.217 0.000 2.077 9 E HA -0.256 4.089 4.350 -0.009 0.000 0.193 9 E C 2.314 178.903 176.600 -0.017 0.000 0.989 9 E CA 1.132 57.594 56.400 0.104 0.000 0.800 9 E CB -0.301 29.489 29.700 0.150 0.000 0.746 9 E HN 0.419 nan 8.360 nan 0.000 0.452 10 R N 1.036 121.522 120.500 -0.024 0.000 2.075 10 R HA -0.157 4.178 4.340 -0.009 0.000 0.232 10 R C 2.112 178.340 176.300 -0.119 0.000 1.126 10 R CA 1.513 57.587 56.100 -0.044 0.000 0.963 10 R CB 0.091 30.372 30.300 -0.031 0.000 0.858 10 R HN 0.181 nan 8.270 nan 0.000 0.435 11 Q N -1.574 118.033 119.800 -0.322 0.000 2.269 11 Q HA -0.056 4.278 4.340 -0.009 0.000 0.201 11 Q C 0.927 176.272 176.000 -1.090 0.000 0.946 11 Q CA 0.787 56.174 55.803 -0.693 0.000 0.877 11 Q CB 0.490 28.665 28.738 -0.938 0.000 0.963 11 Q HN 0.577 nan 8.270 nan 0.000 0.472 12 H N -2.021 116.729 119.070 -0.534 0.000 3.440 12 H HA 0.249 4.800 4.556 -0.008 0.000 0.259 12 H C 0.045 175.176 175.328 -0.329 0.000 1.120 12 H CA 0.005 55.630 56.048 -0.704 0.000 1.191 12 H CB 0.958 30.032 29.762 -1.147 0.000 1.537 12 H HN 0.083 nan 8.280 nan 0.000 0.547 13 M N 1.604 121.173 119.600 -0.051 0.000 2.129 13 M HA 0.219 4.694 4.480 -0.009 0.000 0.348 13 M C -0.586 175.805 176.300 0.152 0.000 1.116 13 M CA -0.243 55.102 55.300 0.076 0.000 1.022 13 M CB 1.441 34.097 32.600 0.094 0.000 1.599 13 M HN -0.029 nan 8.290 nan 0.000 0.449 14 D N 1.357 121.865 120.400 0.181 0.000 2.429 14 D HA 0.297 4.932 4.640 -0.009 0.000 0.255 14 D C -0.113 176.335 176.300 0.248 0.000 1.257 14 D CA -0.032 54.085 54.000 0.195 0.000 0.890 14 D CB 0.838 41.772 40.800 0.223 0.000 1.267 14 D HN 0.407 nan 8.370 nan 0.000 0.521 15 S N 0.037 115.826 115.700 0.148 0.000 2.650 15 S HA -0.054 4.410 4.470 -0.009 0.000 0.219 15 S C 1.938 176.589 174.600 0.084 0.000 0.960 15 S CA 0.475 58.749 58.200 0.124 0.000 0.925 15 S CB 0.076 63.330 63.200 0.091 0.000 0.775 15 S HN 0.567 nan 8.310 nan 0.000 0.525 16 S N 1.226 116.968 115.700 0.069 0.000 2.371 16 S HA -0.017 4.448 4.470 -0.009 0.000 0.224 16 S C 0.925 175.517 174.600 -0.013 0.000 1.029 16 S CA 0.472 58.685 58.200 0.021 0.000 0.978 16 S CB -0.337 62.869 63.200 0.010 0.000 0.833 16 S HN 0.398 nan 8.310 nan 0.000 0.466 17 T N 1.249 115.768 114.554 -0.059 0.000 2.916 17 T HA 0.545 4.890 4.350 -0.009 0.000 0.292 17 T C 1.066 175.666 174.700 -0.167 0.000 1.055 17 T CA -0.236 61.784 62.100 -0.133 0.000 1.009 17 T CB 1.864 70.608 68.868 -0.206 0.000 1.118 17 T HN 0.283 nan 8.240 nan 0.000 0.497 18 S N 0.091 115.713 115.700 -0.131 0.000 2.402 18 S HA 0.334 4.799 4.470 -0.009 0.000 0.229 18 S C 0.834 175.335 174.600 -0.165 0.000 1.021 18 S CA 0.348 58.495 58.200 -0.089 0.000 0.974 18 S CB -0.213 62.955 63.200 -0.054 0.000 0.800 18 S HN 1.162 nan 8.310 nan 0.000 0.484 19 A N 0.125 122.753 122.820 -0.320 0.000 2.581 19 A HA 0.804 5.119 4.320 -0.009 0.000 0.290 19 A C -0.641 176.612 177.584 -0.551 0.000 1.119 19 A CA -0.565 51.240 52.037 -0.386 0.000 0.670 19 A CB 0.323 19.218 19.000 -0.176 0.000 1.280 19 A HN 0.960 nan 8.150 nan 0.000 0.425 20 A N 0.377 122.856 122.820 -0.570 0.000 2.488 20 A HA 0.498 4.812 4.320 -0.009 0.000 0.249 20 A C 1.067 178.488 177.584 -0.272 0.000 1.083 20 A CA 0.565 52.208 52.037 -0.657 0.000 0.768 20 A CB -0.208 18.396 19.000 -0.661 0.000 1.017 20 A HN 1.195 nan 8.150 nan 0.000 0.496 21 S N 0.764 116.381 115.700 -0.138 0.000 2.395 21 S HA 0.032 4.497 4.470 -0.009 0.000 0.225 21 S C 1.070 175.659 174.600 -0.018 0.000 1.027 21 S CA 1.074 59.242 58.200 -0.053 0.000 0.965 21 S CB -0.238 62.956 63.200 -0.010 0.000 0.812 21 S HN 1.187 nan 8.310 nan 0.000 0.482 22 S N 0.005 115.719 115.700 0.024 0.000 2.705 22 S HA 0.420 4.885 4.470 -0.009 0.000 0.280 22 S C 0.714 175.352 174.600 0.062 0.000 1.174 22 S CA -0.115 58.105 58.200 0.033 0.000 0.823 22 S CB 1.271 64.492 63.200 0.035 0.000 1.162 22 S HN 0.168 nan 8.310 nan 0.000 0.487 23 S N -0.033 115.699 115.700 0.054 0.000 2.515 23 S HA -0.033 4.432 4.470 -0.009 0.000 0.231 23 S C 1.003 175.659 174.600 0.092 0.000 0.987 23 S CA 1.229 59.470 58.200 0.069 0.000 0.936 23 S CB -0.843 62.386 63.200 0.049 0.000 0.766 23 S HN 0.729 nan 8.310 nan 0.000 0.528 24 N N 0.082 118.832 118.700 0.083 0.000 2.336 24 N HA 0.117 4.852 4.740 -0.009 0.000 0.189 24 N C 0.982 176.533 175.510 0.069 0.000 1.113 24 N CA -0.176 52.915 53.050 0.069 0.000 0.858 24 N CB -0.433 38.076 38.487 0.035 0.000 0.970 24 N HN 0.517 nan 8.380 nan 0.000 0.471 25 Y N 0.185 120.471 120.300 -0.023 0.000 2.069 25 Y HA -0.371 4.173 4.550 -0.009 0.000 0.278 25 Y C 2.068 177.919 175.900 -0.082 0.000 1.175 25 Y CA 1.906 59.968 58.100 -0.064 0.000 1.134 25 Y CB -0.579 37.844 38.460 -0.061 0.000 0.965 25 Y HN 0.171 nan 8.280 nan 0.000 0.498 26 c N 0.834 119.478 118.600 0.074 0.000 2.446 26 c HA -0.164 4.401 4.570 -0.009 0.000 0.277 26 c C 2.474 176.477 174.090 -0.145 0.000 1.275 26 c CA 1.205 57.506 56.329 -0.047 0.000 1.727 26 c CB -1.349 41.232 42.510 0.119 0.000 2.010 26 c HN 0.647 nan 8.230 nan 0.000 0.486 27 N N 0.580 119.288 118.700 0.013 0.000 2.149 27 N HA -0.158 4.577 4.740 -0.009 0.000 0.188 27 N C 1.861 177.332 175.510 -0.065 0.000 1.019 27 N CA 1.025 54.110 53.050 0.059 0.000 0.857 27 N CB -0.571 37.974 38.487 0.098 0.000 0.997 27 N HN 0.612 nan 8.380 nan 0.000 0.426 28 Q N -0.021 119.687 119.800 -0.152 0.000 2.096 28 Q HA 0.049 4.384 4.340 -0.009 0.000 0.197 28 Q C 1.715 177.540 176.000 -0.292 0.000 0.964 28 Q CA 0.758 56.444 55.803 -0.195 0.000 0.838 28 Q CB 0.106 28.719 28.738 -0.209 0.000 0.906 28 Q HN 0.247 nan 8.270 nan 0.000 0.444 29 M N -0.203 119.100 119.600 -0.494 0.000 2.200 29 M HA -0.078 4.397 4.480 -0.009 0.000 0.265 29 M C 2.070 178.178 176.300 -0.320 0.000 1.066 29 M CA 0.935 55.858 55.300 -0.629 0.000 1.127 29 M CB -0.656 31.169 32.600 -1.292 0.000 1.379 29 M HN 0.212 nan 8.290 nan 0.000 0.420 30 M N -0.192 119.260 119.600 -0.245 0.000 2.159 30 M HA -0.171 4.304 4.480 -0.009 0.000 0.263 30 M C 2.037 178.287 176.300 -0.083 0.000 1.063 30 M CA 1.372 56.571 55.300 -0.169 0.000 1.110 30 M CB -1.247 31.077 32.600 -0.459 0.000 1.374 30 M HN 0.272 nan 8.290 nan 0.000 0.411 31 K N 0.609 120.961 120.400 -0.080 0.000 2.025 31 K HA -0.122 4.193 4.320 -0.009 0.000 0.207 31 K C 2.013 178.581 176.600 -0.054 0.000 1.049 31 K CA 1.901 58.164 56.287 -0.040 0.000 0.933 31 K CB 0.050 32.528 32.500 -0.037 0.000 0.714 31 K HN 0.383 nan 8.250 nan 0.000 0.438 32 S N 0.029 115.669 115.700 -0.099 0.000 2.489 32 S HA 0.047 4.512 4.470 -0.009 0.000 0.228 32 S C 1.425 175.981 174.600 -0.074 0.000 0.995 32 S CA 0.189 58.332 58.200 -0.094 0.000 0.934 32 S CB 0.079 63.199 63.200 -0.133 0.000 0.771 32 S HN 0.200 nan 8.310 nan 0.000 0.522 33 R N 1.377 121.840 120.500 -0.063 0.000 2.393 33 R HA 0.302 4.637 4.340 -0.009 0.000 0.244 33 R C -0.229 176.057 176.300 -0.024 0.000 0.920 33 R CA -0.096 55.987 56.100 -0.028 0.000 1.076 33 R CB -0.904 29.415 30.300 0.033 0.000 1.119 33 R HN 0.363 nan 8.270 nan 0.000 0.524 34 N N 0.564 119.252 118.700 -0.019 0.000 2.776 34 N HA -0.163 4.572 4.740 -0.009 0.000 0.249 34 N C 0.146 175.656 175.510 -0.000 0.000 1.111 34 N CA 0.582 53.629 53.050 -0.004 0.000 0.711 34 N CB -1.533 36.951 38.487 -0.005 0.000 1.065 34 N HN 0.292 nan 8.380 nan 0.000 0.556 35 L N -0.515 120.706 121.223 -0.003 0.000 2.667 35 L HA 0.163 4.497 4.340 -0.009 0.000 0.232 35 L C 1.448 178.357 176.870 0.065 0.000 1.138 35 L CA 0.974 55.813 54.840 -0.002 0.000 0.921 35 L CB 0.165 42.190 42.059 -0.057 0.000 1.180 35 L HN 0.277 nan 8.230 nan 0.000 0.487 36 T N -5.851 108.762 114.554 0.098 0.000 3.231 36 T HA 0.109 4.454 4.350 -0.009 0.000 0.292 36 T C 1.402 176.240 174.700 0.231 0.000 1.001 36 T CA -0.435 61.780 62.100 0.192 0.000 0.920 36 T CB 0.385 69.379 68.868 0.210 0.000 1.140 36 T HN -0.101 nan 8.240 nan 0.000 0.525 37 K N 1.819 122.304 120.400 0.141 0.000 1.985 37 K HA -0.087 4.228 4.320 -0.009 0.000 0.210 37 K C 0.897 177.606 176.600 0.181 0.000 1.047 37 K CA 1.894 58.263 56.287 0.136 0.000 0.932 37 K CB -0.130 32.408 32.500 0.063 0.000 0.716 37 K HN 0.360 nan 8.250 nan 0.000 0.439 38 D N -0.492 119.926 120.400 0.030 0.000 2.431 38 D HA 0.028 4.663 4.640 -0.009 0.000 0.227 38 D C 0.224 176.140 176.300 -0.639 0.000 1.030 38 D CA 0.353 54.260 54.000 -0.155 0.000 0.897 38 D CB 0.591 41.327 40.800 -0.107 0.000 1.058 38 D HN 0.212 nan 8.370 nan 0.000 0.500 39 R N -0.973 119.278 120.500 -0.415 0.000 2.752 39 R HA 0.525 4.860 4.340 -0.009 0.000 0.271 39 R C -1.163 175.119 176.300 -0.030 0.000 1.026 39 R CA -0.685 55.139 56.100 -0.459 0.000 0.901 39 R CB 0.313 30.438 30.300 -0.292 0.000 1.243 39 R HN -0.233 nan 8.270 nan 0.000 0.463 40 c N 1.483 120.132 118.600 0.082 0.000 2.442 40 c HA 0.316 4.881 4.570 -0.009 0.000 0.362 40 c C 0.336 174.513 174.090 0.146 0.000 1.242 40 c CA -0.441 55.996 56.329 0.179 0.000 1.741 40 c CB -0.715 41.860 42.510 0.109 0.000 2.378 40 c HN 0.718 nan 8.230 nan 0.000 0.549 41 K N 4.903 125.414 120.400 0.186 0.000 2.419 41 K HA 0.060 4.375 4.320 -0.009 0.000 0.282 41 K C -1.585 175.152 176.600 0.228 0.000 1.056 41 K CA -0.717 55.650 56.287 0.134 0.000 1.035 41 K CB 0.699 33.234 32.500 0.058 0.000 0.921 41 K HN 0.369 nan 8.250 nan 0.000 0.472 42 P HA -0.113 nan 4.420 nan 0.000 0.216 42 P C -0.548 176.871 177.300 0.199 0.000 1.153 42 P CA 0.582 63.768 63.100 0.144 0.000 0.848 42 P CB 0.342 32.082 31.700 0.067 0.000 0.787 43 V N -0.566 119.425 119.914 0.128 0.000 2.686 43 V HA 0.524 4.638 4.120 -0.009 0.000 0.306 43 V C -0.730 175.363 176.094 -0.001 0.000 1.065 43 V CA -0.555 61.797 62.300 0.086 0.000 0.894 43 V CB 1.810 33.672 31.823 0.065 0.000 1.004 43 V HN -0.045 nan 8.190 nan 0.000 0.424 44 N N 1.323 119.975 118.700 -0.080 0.000 2.431 44 N HA 0.532 5.267 4.740 -0.009 0.000 0.275 44 N C -1.186 174.099 175.510 -0.375 0.000 1.091 44 N CA -0.280 52.612 53.050 -0.263 0.000 0.922 44 N CB 2.316 40.556 38.487 -0.412 0.000 1.666 44 N HN 0.617 nan 8.380 nan 0.000 0.484 45 T N 2.611 116.845 114.554 -0.533 0.000 2.824 45 T HA 0.522 4.867 4.350 -0.009 0.000 0.280 45 T C -0.949 173.301 174.700 -0.751 0.000 0.995 45 T CA -0.103 61.635 62.100 -0.604 0.000 1.009 45 T CB 0.200 68.548 68.868 -0.867 0.000 0.955 45 T HN 0.237 nan 8.240 nan 0.000 0.452 46 F N 1.655 121.433 119.950 -0.287 0.000 2.443 46 F HA 0.573 5.094 4.527 -0.009 0.000 0.335 46 F C 0.041 175.544 175.800 -0.495 0.000 1.104 46 F CA -1.016 56.804 58.000 -0.300 0.000 1.013 46 F CB 1.453 40.402 39.000 -0.086 0.000 1.136 46 F HN 0.171 nan 8.300 nan 0.000 0.470 47 V N 3.345 123.128 119.914 -0.218 0.000 2.398 47 V HA 0.264 4.379 4.120 -0.009 0.000 0.286 47 V C -0.294 175.677 176.094 -0.205 0.000 1.026 47 V CA -0.804 61.363 62.300 -0.221 0.000 0.868 47 V CB 1.112 32.940 31.823 0.007 0.000 0.982 47 V HN 0.639 nan 8.190 nan 0.000 0.443 48 H N 3.459 122.571 119.070 0.070 0.000 2.452 48 H HA 0.510 5.060 4.556 -0.009 0.000 0.240 48 H C -0.189 175.162 175.328 0.039 0.000 1.498 48 H CA -0.311 55.762 56.048 0.042 0.000 1.142 48 H CB 0.300 30.060 29.762 -0.003 0.000 1.599 48 H HN 0.609 nan 8.280 nan 0.000 0.527 49 E N 0.666 120.943 120.200 0.128 0.000 2.378 49 E HA 0.248 4.592 4.350 -0.009 0.000 0.265 49 E C 0.101 176.758 176.600 0.094 0.000 0.932 49 E CA -0.803 55.656 56.400 0.098 0.000 0.795 49 E CB 1.924 31.672 29.700 0.080 0.000 1.296 49 E HN 0.324 nan 8.360 nan 0.000 0.438 50 S N 0.215 115.960 115.700 0.075 0.000 2.573 50 S HA -0.020 4.445 4.470 -0.009 0.000 0.277 50 S C 1.251 175.898 174.600 0.079 0.000 1.346 50 S CA -0.491 57.750 58.200 0.069 0.000 1.034 50 S CB 0.503 63.734 63.200 0.052 0.000 0.879 50 S HN 0.533 nan 8.310 nan 0.000 0.528 51 L N 2.673 123.945 121.223 0.080 0.000 2.043 51 L HA -0.053 4.282 4.340 -0.009 0.000 0.212 51 L C 2.619 179.526 176.870 0.062 0.000 1.075 51 L CA 2.483 57.376 54.840 0.089 0.000 0.752 51 L CB -1.578 40.531 42.059 0.083 0.000 0.891 51 L HN 0.969 nan 8.230 nan 0.000 0.432 52 A N -0.963 121.884 122.820 0.046 0.000 1.908 52 A HA -0.241 4.074 4.320 -0.009 0.000 0.218 52 A C 2.006 179.605 177.584 0.025 0.000 1.181 52 A CA 1.987 54.041 52.037 0.029 0.000 0.627 52 A CB -0.851 18.165 19.000 0.026 0.000 0.818 52 A HN 0.528 nan 8.150 nan 0.000 0.445 53 D N -0.538 119.884 120.400 0.037 0.000 2.144 53 D HA -0.074 4.561 4.640 -0.009 0.000 0.200 53 D C 2.028 178.346 176.300 0.029 0.000 0.978 53 D CA 1.271 55.292 54.000 0.034 0.000 0.833 53 D CB -0.284 40.542 40.800 0.044 0.000 0.961 53 D HN 0.223 nan 8.370 nan 0.000 0.470 54 V N 0.656 120.602 119.914 0.053 0.000 2.379 54 V HA -0.216 3.899 4.120 -0.009 0.000 0.245 54 V C 2.372 178.458 176.094 -0.012 0.000 1.044 54 V CA 1.445 63.783 62.300 0.063 0.000 1.036 54 V CB -0.491 31.430 31.823 0.163 0.000 0.664 54 V HN 0.185 nan 8.190 nan 0.000 0.453 55 Q N 0.028 119.816 119.800 -0.020 0.000 2.170 55 Q HA -0.166 4.169 4.340 -0.009 0.000 0.203 55 Q C 2.342 178.282 176.000 -0.100 0.000 0.976 55 Q CA 1.661 57.416 55.803 -0.080 0.000 0.858 55 Q CB -0.423 28.288 28.738 -0.046 0.000 0.907 55 Q HN 0.672 nan 8.270 nan 0.000 0.433 56 A N 0.346 123.129 122.820 -0.061 0.000 2.070 56 A HA -0.111 4.203 4.320 -0.009 0.000 0.220 56 A C 2.221 179.733 177.584 -0.120 0.000 1.159 56 A CA 0.921 52.917 52.037 -0.068 0.000 0.656 56 A CB -0.456 18.529 19.000 -0.026 0.000 0.800 56 A HN 0.217 nan 8.150 nan 0.000 0.453 57 V N -0.863 118.975 119.914 -0.127 0.000 2.568 57 V HA -0.319 3.796 4.120 -0.009 0.000 0.253 57 V C 2.311 178.256 176.094 -0.248 0.000 1.072 57 V CA 1.839 64.044 62.300 -0.158 0.000 1.084 57 V CB -1.179 30.584 31.823 -0.100 0.000 0.676 57 V HN 0.717 nan 8.190 nan 0.000 0.469 58 c N -0.143 118.249 118.600 -0.347 0.000 2.443 58 c HA -0.026 4.539 4.570 -0.009 0.000 0.290 58 c C 2.337 176.016 174.090 -0.685 0.000 1.476 58 c CA 0.953 56.877 56.329 -0.674 0.000 1.772 58 c CB -1.432 40.750 42.510 -0.546 0.000 1.714 58 c HN 0.550 nan 8.230 nan 0.000 0.562 59 S N -0.577 114.920 115.700 -0.337 0.000 2.593 59 S HA 0.128 4.593 4.470 -0.009 0.000 0.236 59 S C 0.804 175.333 174.600 -0.119 0.000 0.991 59 S CA -0.138 57.957 58.200 -0.174 0.000 0.963 59 S CB 0.245 63.397 63.200 -0.081 0.000 0.865 59 S HN 0.692 nan 8.310 nan 0.000 0.488 60 Q N 1.269 120.946 119.800 -0.206 0.000 3.078 60 Q HA 0.360 4.694 4.340 -0.009 0.000 0.209 60 Q C 0.023 175.929 176.000 -0.156 0.000 1.169 60 Q CA -0.656 54.831 55.803 -0.526 0.000 0.335 60 Q CB 0.305 28.430 28.738 -1.022 0.000 5.772 60 Q HN 0.038 nan 8.270 nan 0.000 0.311 61 K N 2.383 122.650 120.400 -0.223 0.000 2.310 61 K HA 0.079 4.393 4.320 -0.009 0.000 0.290 61 K C -0.629 175.969 176.600 -0.004 0.000 1.077 61 K CA 0.019 56.348 56.287 0.070 0.000 0.922 61 K CB 0.126 32.707 32.500 0.136 0.000 1.057 61 K HN 0.370 nan 8.250 nan 0.000 0.479 62 N N 3.797 122.459 118.700 -0.063 0.000 2.468 62 N HA 0.071 4.805 4.740 -0.009 0.000 0.265 62 N C -0.725 174.621 175.510 -0.274 0.000 1.199 62 N CA -0.287 52.506 53.050 -0.429 0.000 0.928 62 N CB 0.690 39.000 38.487 -0.294 0.000 1.059 62 N HN 0.352 nan 8.380 nan 0.000 0.467 63 V N 0.357 120.070 119.914 -0.336 0.000 3.114 63 V HA 0.792 4.907 4.120 -0.009 0.000 0.308 63 V C -0.152 175.827 176.094 -0.192 0.000 1.168 63 V CA -1.202 60.980 62.300 -0.196 0.000 1.015 63 V CB 0.989 32.726 31.823 -0.144 0.000 1.050 63 V HN 0.704 nan 8.190 nan 0.000 0.433 64 A N 1.071 123.817 122.820 -0.124 0.000 2.407 64 A HA 0.577 4.892 4.320 -0.009 0.000 0.248 64 A C 0.450 177.982 177.584 -0.087 0.000 1.082 64 A CA -0.005 51.972 52.037 -0.099 0.000 0.785 64 A CB -0.118 18.841 19.000 -0.068 0.000 1.020 64 A HN 1.252 nan 8.150 nan 0.000 0.489 65 c N 1.214 119.772 118.600 -0.070 0.000 2.500 65 c HA 0.262 4.826 4.570 -0.009 0.000 0.367 65 c C 2.044 176.118 174.090 -0.028 0.000 1.283 65 c CA -0.605 55.699 56.329 -0.042 0.000 2.456 65 c CB 0.540 43.031 42.510 -0.031 0.000 2.457 65 c HN 1.045 nan 8.230 nan 0.000 0.632 66 K N 1.554 121.951 120.400 -0.004 0.000 2.113 66 K HA -0.188 4.127 4.320 -0.009 0.000 0.208 66 K C 1.494 178.087 176.600 -0.011 0.000 1.047 66 K CA 2.036 58.324 56.287 0.001 0.000 0.928 66 K CB -0.197 32.322 32.500 0.032 0.000 0.716 66 K HN 0.783 nan 8.250 nan 0.000 0.446 67 N N -0.506 118.179 118.700 -0.025 0.000 2.461 67 N HA -0.026 4.709 4.740 -0.009 0.000 0.188 67 N C 0.996 176.485 175.510 -0.034 0.000 1.134 67 N CA 1.116 54.144 53.050 -0.037 0.000 0.878 67 N CB 0.486 38.933 38.487 -0.068 0.000 0.972 67 N HN 0.271 nan 8.380 nan 0.000 0.456 68 G N -1.138 107.642 108.800 -0.033 0.000 2.217 68 G HA2 -0.279 3.675 3.960 -0.009 0.000 0.246 68 G HA3 -0.279 3.675 3.960 -0.009 0.000 0.246 68 G C -0.091 174.789 174.900 -0.035 0.000 0.990 68 G CA 0.030 45.111 45.100 -0.031 0.000 0.627 68 G HN 0.398 nan 8.290 nan 0.000 0.522 69 Q N 0.580 120.357 119.800 -0.039 0.000 2.474 69 Q HA 0.422 4.756 4.340 -0.009 0.000 0.256 69 Q C 1.427 177.399 176.000 -0.047 0.000 1.048 69 Q CA 1.223 57.004 55.803 -0.037 0.000 0.922 69 Q CB 0.827 29.543 28.738 -0.037 0.000 1.288 69 Q HN 0.701 nan 8.270 nan 0.000 0.484 70 T N -2.206 112.322 114.554 -0.044 0.000 3.228 70 T HA 0.088 4.433 4.350 -0.009 0.000 0.278 70 T C 0.385 175.027 174.700 -0.097 0.000 1.014 70 T CA -0.484 61.571 62.100 -0.076 0.000 0.904 70 T CB -0.181 68.649 68.868 -0.063 0.000 1.110 70 T HN 0.517 nan 8.240 nan 0.000 0.541 71 N N 0.504 119.176 118.700 -0.047 0.000 2.378 71 N HA 0.148 4.882 4.740 -0.009 0.000 0.243 71 N C -0.305 175.191 175.510 -0.023 0.000 1.137 71 N CA -0.427 52.643 53.050 0.033 0.000 0.862 71 N CB -0.727 37.841 38.487 0.135 0.000 1.116 71 N HN 0.304 nan 8.380 nan 0.000 0.499 72 c N 0.458 118.925 118.600 -0.221 0.000 2.351 72 c HA 0.566 5.131 4.570 -0.009 0.000 0.359 72 c C -0.629 173.145 174.090 -0.527 0.000 1.193 72 c CA -0.336 55.876 56.329 -0.196 0.000 2.270 72 c CB -0.262 42.168 42.510 -0.133 0.000 2.369 72 c HN 0.425 nan 8.230 nan 0.000 0.553 73 Y N 0.746 120.978 120.300 -0.113 0.000 2.433 73 Y HA 0.397 4.941 4.550 -0.009 0.000 0.337 73 Y C -0.034 175.779 175.900 -0.144 0.000 1.026 73 Y CA -0.373 57.654 58.100 -0.122 0.000 1.037 73 Y CB 1.070 39.449 38.460 -0.135 0.000 1.245 73 Y HN 0.580 nan 8.280 nan 0.000 0.443 74 Q N 2.551 122.337 119.800 -0.023 0.000 2.257 74 Q HA 0.412 4.747 4.340 -0.009 0.000 0.255 74 Q C -0.401 175.576 176.000 -0.038 0.000 0.920 74 Q CA -0.684 55.097 55.803 -0.037 0.000 0.927 74 Q CB 1.324 30.035 28.738 -0.046 0.000 1.229 74 Q HN 0.831 nan 8.270 nan 0.000 0.433 75 S N 3.412 119.120 115.700 0.014 0.000 2.549 75 S HA 0.024 4.489 4.470 -0.009 0.000 0.286 75 S C 0.544 175.265 174.600 0.202 0.000 1.314 75 S CA -0.331 57.887 58.200 0.029 0.000 1.062 75 S CB 0.297 63.537 63.200 0.068 0.000 0.865 75 S HN 0.623 nan 8.310 nan 0.000 0.498 76 Y N 2.369 122.762 120.300 0.156 0.000 2.242 76 Y HA 0.044 4.589 4.550 -0.009 0.000 0.291 76 Y C 1.663 177.719 175.900 0.259 0.000 1.137 76 Y CA 0.251 58.452 58.100 0.168 0.000 1.181 76 Y CB -0.803 37.716 38.460 0.098 0.000 0.989 76 Y HN 0.587 nan 8.280 nan 0.000 0.527 77 S N -0.383 115.498 115.700 0.302 0.000 2.654 77 S HA 0.345 4.810 4.470 -0.009 0.000 0.283 77 S C 0.288 174.776 174.600 -0.187 0.000 1.180 77 S CA -0.695 57.560 58.200 0.091 0.000 1.021 77 S CB 1.277 64.519 63.200 0.070 0.000 1.018 77 S HN 0.317 nan 8.310 nan 0.000 0.532 78 T N 0.217 114.528 114.554 -0.405 0.000 2.898 78 T HA 0.558 4.903 4.350 -0.009 0.000 0.301 78 T C -0.201 174.415 174.700 -0.141 0.000 1.049 78 T CA -0.405 61.444 62.100 -0.418 0.000 1.095 78 T CB -0.005 68.663 68.868 -0.333 0.000 0.976 78 T HN 0.483 nan 8.240 nan 0.000 0.539 79 M N 1.703 121.255 119.600 -0.079 0.000 2.572 79 M HA 0.365 4.840 4.480 -0.009 0.000 0.299 79 M C 0.142 176.450 176.300 0.013 0.000 1.205 79 M CA -0.912 54.384 55.300 -0.006 0.000 0.876 79 M CB 2.608 35.226 32.600 0.029 0.000 1.728 79 M HN 0.769 nan 8.290 nan 0.000 0.458 80 S N 3.343 119.067 115.700 0.040 0.000 2.498 80 S HA 0.499 4.963 4.470 -0.009 0.000 0.281 80 S C -0.591 174.042 174.600 0.054 0.000 1.265 80 S CA -0.509 57.735 58.200 0.074 0.000 1.071 80 S CB -0.386 62.885 63.200 0.118 0.000 0.894 80 S HN 0.546 nan 8.310 nan 0.000 0.491 81 I N 1.859 122.449 120.570 0.033 0.000 3.042 81 I HA 0.714 4.879 4.170 -0.009 0.000 0.310 81 I C -0.846 175.265 176.117 -0.011 0.000 1.117 81 I CA -0.833 60.415 61.300 -0.087 0.000 1.003 81 I CB 2.454 40.428 38.000 -0.043 0.000 1.228 81 I HN 0.325 nan 8.210 nan 0.000 0.443 82 T N 1.787 116.310 114.554 -0.053 0.000 2.809 82 T HA 0.261 4.606 4.350 -0.009 0.000 0.284 82 T C -1.027 173.720 174.700 0.079 0.000 0.992 82 T CA -0.307 61.843 62.100 0.082 0.000 0.957 82 T CB 1.064 70.033 68.868 0.168 0.000 0.942 82 T HN 0.668 nan 8.240 nan 0.000 0.439 83 D N 2.375 122.815 120.400 0.066 0.000 2.280 83 D HA 0.244 4.878 4.640 -0.009 0.000 0.243 83 D C -0.675 175.689 176.300 0.108 0.000 1.129 83 D CA -0.347 53.683 54.000 0.051 0.000 0.848 83 D CB 0.832 41.660 40.800 0.047 0.000 1.107 83 D HN 0.464 nan 8.370 nan 0.000 0.471 84 c N 5.041 123.698 118.600 0.095 0.000 2.298 84 c HA 0.535 5.100 4.570 -0.009 0.000 0.323 84 c C 0.311 174.514 174.090 0.187 0.000 1.284 84 c CA -0.804 55.611 56.329 0.142 0.000 1.577 84 c CB 0.202 42.736 42.510 0.040 0.000 2.249 84 c HN 0.579 nan 8.230 nan 0.000 0.497 85 R N 2.270 122.931 120.500 0.269 0.000 2.532 85 R HA 0.327 4.661 4.340 -0.009 0.000 0.297 85 R C -0.306 176.135 176.300 0.235 0.000 0.984 85 R CA -0.332 55.914 56.100 0.242 0.000 0.884 85 R CB 1.128 31.503 30.300 0.125 0.000 1.182 85 R HN 0.897 nan 8.270 nan 0.000 0.442 86 E N 2.136 122.400 120.200 0.106 0.000 2.442 86 E HA -0.030 4.315 4.350 -0.009 0.000 0.262 86 E C -0.343 176.182 176.600 -0.126 0.000 1.004 86 E CA 0.160 56.396 56.400 -0.275 0.000 0.928 86 E CB 0.732 30.260 29.700 -0.287 0.000 0.937 86 E HN 0.638 nan 8.360 nan 0.000 0.446 87 T N 1.015 115.474 114.554 -0.158 0.000 2.813 87 T HA 0.205 4.549 4.350 -0.009 0.000 0.297 87 T C 1.303 175.965 174.700 -0.064 0.000 1.036 87 T CA -0.339 61.718 62.100 -0.073 0.000 1.044 87 T CB 1.412 70.244 68.868 -0.060 0.000 0.993 87 T HN 0.536 nan 8.240 nan 0.000 0.535 88 G N 0.397 109.178 108.800 -0.033 0.000 2.448 88 G HA2 -0.154 3.801 3.960 -0.009 0.000 0.219 88 G HA3 -0.154 3.801 3.960 -0.009 0.000 0.219 88 G C 1.543 176.426 174.900 -0.028 0.000 1.127 88 G CA 0.734 45.820 45.100 -0.024 0.000 0.766 88 G HN 0.967 nan 8.290 nan 0.000 0.552 89 S N -0.611 115.069 115.700 -0.032 0.000 2.556 89 S HA 0.297 4.761 4.470 -0.009 0.000 0.216 89 S C 1.093 175.668 174.600 -0.041 0.000 0.970 89 S CA 0.339 58.521 58.200 -0.029 0.000 0.912 89 S CB 0.173 63.360 63.200 -0.022 0.000 0.790 89 S HN 0.219 nan 8.310 nan 0.000 0.504 90 S N 2.027 117.686 115.700 -0.068 0.000 2.537 90 S HA 0.268 4.733 4.470 -0.009 0.000 0.286 90 S C -0.384 174.185 174.600 -0.052 0.000 1.299 90 S CA -0.198 57.946 58.200 -0.092 0.000 1.067 90 S CB 0.219 63.305 63.200 -0.190 0.000 0.864 90 S HN 0.553 nan 8.310 nan 0.000 0.494 91 K N 4.269 124.651 120.400 -0.029 0.000 2.615 91 K HA 0.158 4.473 4.320 -0.009 0.000 0.249 91 K C -1.370 175.257 176.600 0.044 0.000 0.977 91 K CA -0.740 55.556 56.287 0.016 0.000 0.833 91 K CB 0.878 33.383 32.500 0.009 0.000 1.208 91 K HN 0.748 nan 8.250 nan 0.000 0.443 92 Y N 5.921 126.204 120.300 -0.029 0.000 2.904 92 Y HA -0.031 4.518 4.550 -0.001 0.000 0.336 92 Y C -1.386 174.509 175.900 -0.009 0.000 1.263 92 Y CA -0.352 57.740 58.100 -0.013 0.000 1.547 92 Y CB 0.831 39.289 38.460 -0.004 0.000 1.272 92 Y HN 0.548 nan 8.280 nan 0.000 0.596 93 P HA 0.003 nan 4.420 nan 0.000 0.249 93 P C -0.685 176.387 177.300 -0.380 0.000 1.229 93 P CA 0.546 63.044 63.100 -1.003 0.000 0.788 93 P CB 0.311 31.524 31.700 -0.813 0.000 1.072 94 N N 0.598 119.185 118.700 -0.189 0.000 3.298 94 N HA 0.084 4.819 4.740 -0.009 0.000 0.292 94 N C -0.320 175.160 175.510 -0.051 0.000 1.271 94 N CA -0.178 52.816 53.050 -0.094 0.000 1.184 94 N CB -0.721 37.723 38.487 -0.071 0.000 1.452 94 N HN 0.105 nan 8.380 nan 0.000 0.534 95 c N 1.181 119.774 118.600 -0.011 0.000 2.648 95 c HA 0.553 5.118 4.570 -0.009 0.000 0.419 95 c C 1.054 175.116 174.090 -0.046 0.000 1.352 95 c CA -0.710 55.613 56.329 -0.010 0.000 1.816 95 c CB -1.182 41.427 42.510 0.165 0.000 2.598 95 c HN 0.587 nan 8.230 nan 0.000 0.598 96 A N 3.641 126.307 122.820 -0.256 0.000 2.393 96 A HA 0.820 5.135 4.320 -0.009 0.000 0.306 96 A C -1.434 175.914 177.584 -0.393 0.000 1.050 96 A CA -0.382 51.557 52.037 -0.163 0.000 0.724 96 A CB 0.791 19.741 19.000 -0.084 0.000 1.248 96 A HN 0.792 nan 8.150 nan 0.000 0.424 97 Y N 1.276 121.597 120.300 0.035 0.000 2.477 97 Y HA 0.473 5.017 4.550 -0.010 0.000 0.347 97 Y C 0.197 176.127 175.900 0.051 0.000 0.981 97 Y CA -0.945 57.183 58.100 0.047 0.000 1.033 97 Y CB 2.026 40.523 38.460 0.061 0.000 1.245 97 Y HN 0.458 nan 8.280 nan 0.000 0.455 98 K N 1.930 122.448 120.400 0.198 0.000 2.234 98 K HA 0.368 4.683 4.320 -0.009 0.000 0.282 98 K C -0.618 176.088 176.600 0.177 0.000 1.039 98 K CA -0.315 56.061 56.287 0.148 0.000 0.928 98 K CB 1.265 33.822 32.500 0.095 0.000 1.039 98 K HN 0.626 nan 8.250 nan 0.000 0.470 99 T N 2.463 117.108 114.554 0.152 0.000 2.767 99 T HA 0.308 4.653 4.350 -0.009 0.000 0.288 99 T C -0.299 174.460 174.700 0.098 0.000 0.963 99 T CA -0.250 61.943 62.100 0.154 0.000 1.019 99 T CB 0.651 69.620 68.868 0.168 0.000 0.923 99 T HN 0.352 nan 8.240 nan 0.000 0.468 100 T N 4.422 119.030 114.554 0.089 0.000 2.890 100 T HA 0.315 4.660 4.350 -0.009 0.000 0.295 100 T C -0.229 174.496 174.700 0.041 0.000 0.993 100 T CA -0.866 61.267 62.100 0.056 0.000 0.979 100 T CB 1.299 70.201 68.868 0.056 0.000 0.967 100 T HN 0.498 nan 8.240 nan 0.000 0.441 101 Q N 1.583 121.393 119.800 0.016 0.000 2.327 101 Q HA 0.707 5.042 4.340 -0.009 0.000 0.254 101 Q C -0.245 175.769 176.000 0.022 0.000 0.952 101 Q CA -0.616 55.193 55.803 0.009 0.000 0.884 101 Q CB 1.177 29.903 28.738 -0.020 0.000 1.224 101 Q HN 0.821 nan 8.270 nan 0.000 0.422 102 A N 2.603 125.441 122.820 0.030 0.000 2.602 102 A HA 0.535 4.850 4.320 -0.009 0.000 0.290 102 A C -1.456 176.146 177.584 0.028 0.000 1.114 102 A CA -0.791 51.264 52.037 0.030 0.000 0.683 102 A CB 1.727 20.749 19.000 0.037 0.000 1.281 102 A HN 0.754 nan 8.150 nan 0.000 0.416 103 N N 0.845 119.556 118.700 0.020 0.000 2.576 103 N HA 0.413 5.148 4.740 -0.009 0.000 0.269 103 N C -1.462 174.041 175.510 -0.011 0.000 1.058 103 N CA -0.138 52.913 53.050 0.002 0.000 0.860 103 N CB 1.083 39.566 38.487 -0.006 0.000 1.249 103 N HN 0.586 nan 8.380 nan 0.000 0.525 104 K N 0.844 121.235 120.400 -0.015 0.000 2.509 104 K HA 0.367 4.682 4.320 -0.009 0.000 0.266 104 K C -0.873 175.700 176.600 -0.046 0.000 0.987 104 K CA -0.800 55.487 56.287 -0.000 0.000 0.868 104 K CB 2.073 34.620 32.500 0.078 0.000 1.421 104 K HN 0.391 nan 8.250 nan 0.000 0.444 105 H N 1.630 120.726 119.070 0.044 0.000 2.732 105 H HA 0.186 4.737 4.556 -0.009 0.000 0.351 105 H C 0.175 175.511 175.328 0.012 0.000 1.090 105 H CA 0.048 56.116 56.048 0.032 0.000 1.431 105 H CB 0.653 30.431 29.762 0.026 0.000 1.447 105 H HN 0.468 nan 8.280 nan 0.000 0.582 106 I N 0.286 120.915 120.570 0.098 0.000 2.577 106 I HA 0.504 4.669 4.170 -0.009 0.000 0.305 106 I C -0.483 175.545 176.117 -0.149 0.000 0.986 106 I CA -0.876 60.400 61.300 -0.040 0.000 1.189 106 I CB 1.434 39.462 38.000 0.047 0.000 1.355 106 I HN 0.342 nan 8.210 nan 0.000 0.476 107 I N 5.865 126.211 120.570 -0.373 0.000 2.418 107 I HA 0.479 4.644 4.170 -0.009 0.000 0.287 107 I C -0.510 175.346 176.117 -0.434 0.000 1.008 107 I CA -0.912 60.207 61.300 -0.301 0.000 1.104 107 I CB 1.948 39.810 38.000 -0.230 0.000 1.264 107 I HN 0.559 nan 8.210 nan 0.000 0.438 108 V N 2.624 122.391 119.914 -0.246 0.000 2.823 108 V HA 0.907 5.022 4.120 -0.009 0.000 0.312 108 V C -0.046 175.996 176.094 -0.086 0.000 1.072 108 V CA -0.773 61.398 62.300 -0.216 0.000 0.937 108 V CB 1.711 33.394 31.823 -0.232 0.000 1.013 108 V HN 0.747 nan 8.190 nan 0.000 0.430 109 A N 2.177 124.977 122.820 -0.034 0.000 2.331 109 A HA 0.715 5.030 4.320 -0.009 0.000 0.283 109 A C -0.011 177.502 177.584 -0.120 0.000 1.142 109 A CA -0.258 51.780 52.037 0.002 0.000 0.812 109 A CB 0.206 19.248 19.000 0.071 0.000 1.074 109 A HN 1.162 nan 8.150 nan 0.000 0.497 110 c N 1.389 119.900 118.600 -0.148 0.000 2.456 110 c HA 0.881 5.446 4.570 -0.009 0.000 0.325 110 c C 0.159 173.945 174.090 -0.506 0.000 1.217 110 c CA -0.358 55.667 56.329 -0.507 0.000 1.687 110 c CB 0.789 42.727 42.510 -0.952 0.000 2.270 110 c HN 1.008 nan 8.230 nan 0.000 0.499 111 E N 0.340 120.255 120.200 -0.474 0.000 2.401 111 E HA 0.536 4.881 4.350 -0.009 0.000 0.280 111 E C -0.321 176.268 176.600 -0.017 0.000 1.039 111 E CA 0.266 56.600 56.400 -0.110 0.000 0.814 111 E CB 2.022 31.707 29.700 -0.026 0.000 1.275 111 E HN 1.399 nan 8.360 nan 0.000 0.448 112 G N 2.108 110.994 108.800 0.143 0.000 2.685 112 G HA2 -0.205 3.750 3.960 -0.009 0.000 0.387 112 G HA3 -0.205 3.750 3.960 -0.009 0.000 0.387 112 G C -1.068 173.915 174.900 0.139 0.000 1.324 112 G CA -0.223 44.938 45.100 0.103 0.000 0.878 112 G HN 0.601 nan 8.290 nan 0.000 0.527 113 N N 1.052 119.798 118.700 0.077 0.000 2.531 113 N HA 0.528 5.263 4.740 -0.009 0.000 0.268 113 N C -1.849 173.685 175.510 0.039 0.000 1.023 113 N CA -1.147 51.940 53.050 0.062 0.000 0.896 113 N CB 1.308 39.819 38.487 0.039 0.000 1.233 113 N HN 0.670 nan 8.380 nan 0.000 0.512 114 P HA 0.020 nan 4.420 nan 0.000 0.272 114 P C -1.191 176.157 177.300 0.080 0.000 1.223 114 P CA -0.051 63.080 63.100 0.050 0.000 0.784 114 P CB 0.700 32.415 31.700 0.026 0.000 0.923 115 Y N 2.608 122.869 120.300 -0.065 0.000 2.556 115 Y HA 0.364 4.909 4.550 -0.008 0.000 0.352 115 Y C 0.031 175.856 175.900 -0.124 0.000 1.006 115 Y CA -0.338 57.709 58.100 -0.089 0.000 1.277 115 Y CB -0.184 38.214 38.460 -0.103 0.000 1.136 115 Y HN 0.256 nan 8.280 nan 0.000 0.523 116 V N 3.827 123.555 119.914 -0.311 0.000 3.160 116 V HA 0.750 4.864 4.120 -0.009 0.000 0.310 116 V C -2.981 172.857 176.094 -0.427 0.000 1.181 116 V CA -3.355 58.762 62.300 -0.306 0.000 1.047 116 V CB 1.979 33.705 31.823 -0.162 0.000 1.068 116 V HN 0.452 nan 8.190 nan 0.000 0.441 117 P HA 0.292 nan 4.420 nan 0.000 0.268 117 P C 0.429 177.338 177.300 -0.652 0.000 1.204 117 P CA 0.289 62.930 63.100 -0.765 0.000 0.768 117 P CB 0.986 31.850 31.700 -1.393 0.000 0.842 118 V N -0.447 119.251 119.914 -0.360 0.000 3.398 118 V HA 0.336 4.451 4.120 -0.009 0.000 0.298 118 V C 0.176 176.397 176.094 0.212 0.000 1.496 118 V CA 0.383 62.657 62.300 -0.042 0.000 1.044 118 V CB -0.577 31.236 31.823 -0.017 0.000 0.880 118 V HN 0.608 nan 8.190 nan 0.000 0.443 119 H N -0.390 118.726 119.070 0.076 0.000 3.085 119 H HA 0.401 4.952 4.556 -0.009 0.000 0.356 119 H C -2.365 173.111 175.328 0.245 0.000 1.178 119 H CA -0.537 55.647 56.048 0.226 0.000 1.214 119 H CB 2.479 32.293 29.762 0.087 0.000 1.881 119 H HN 0.196 nan 8.280 nan 0.000 0.538 120 F N 4.468 124.114 119.950 -0.506 0.000 2.391 120 F HA 0.150 4.672 4.527 -0.007 0.000 0.359 120 F C 0.621 175.950 175.800 -0.785 0.000 1.122 120 F CA -0.146 57.518 58.000 -0.560 0.000 1.120 120 F CB 0.906 39.278 39.000 -1.046 0.000 1.142 120 F HN 0.664 nan 8.300 nan 0.000 0.483 121 D N 3.525 123.492 120.400 -0.723 0.000 2.259 121 D HA 0.376 5.011 4.640 -0.009 0.000 0.216 121 D C -0.302 175.847 176.300 -0.250 0.000 0.961 121 D CA 1.132 54.943 54.000 -0.315 0.000 0.878 121 D CB 0.485 41.218 40.800 -0.112 0.000 1.009 121 D HN 0.595 nan 8.370 nan 0.000 0.490 122 A N -1.082 121.434 122.820 -0.507 0.000 2.549 122 A HA 0.545 4.860 4.320 -0.009 0.000 0.291 122 A C -1.288 176.149 177.584 -0.245 0.000 1.034 122 A CA -0.340 51.582 52.037 -0.192 0.000 0.655 122 A CB 0.682 19.627 19.000 -0.091 0.000 1.299 122 A HN 0.121 nan 8.150 nan 0.000 0.427 123 S N -0.245 115.491 115.700 0.061 0.000 2.503 123 S HA 0.886 5.351 4.470 -0.009 0.000 0.301 123 S C -0.045 174.598 174.600 0.072 0.000 1.087 123 S CA 0.049 58.305 58.200 0.093 0.000 1.042 123 S CB 1.135 64.462 63.200 0.212 0.000 1.043 123 S HN 2.268 nan 8.310 nan 0.000 0.489 124 V N 0.000 119.967 119.914 0.088 0.000 2.409 124 V HA 0.000 4.115 4.120 -0.009 0.000 0.244 124 V CA 0.000 62.350 62.300 0.083 0.000 1.235 124 V CB 0.000 31.838 31.823 0.025 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556