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 3ev4_1_B DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTXAA XSSNYcNQMM 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 0.021 0.000 0.988 1 K CA 0.000 56.297 56.287 0.017 0.000 0.838 1 K CB 0.000 32.510 32.500 0.016 0.000 1.064 2 E N 2.953 123.167 120.200 0.022 0.000 2.415 2 E HA 0.015 4.366 4.350 0.001 0.000 0.260 2 E C -0.143 176.478 176.600 0.035 0.000 1.016 2 E CA 0.065 56.482 56.400 0.028 0.000 0.924 2 E CB 0.605 30.321 29.700 0.027 0.000 0.961 2 E HN 0.546 nan 8.360 nan 0.000 0.459 3 T N 1.561 116.138 114.554 0.039 0.000 2.802 3 T HA 0.218 4.568 4.350 0.001 0.000 0.305 3 T C 1.246 175.983 174.700 0.061 0.000 1.053 3 T CA -0.165 61.962 62.100 0.044 0.000 1.058 3 T CB 1.485 70.378 68.868 0.041 0.000 0.988 3 T HN 0.510 nan 8.240 nan 0.000 0.539 4 A N 1.557 124.415 122.820 0.063 0.000 1.933 4 A HA 0.183 4.503 4.320 0.001 0.000 0.218 4 A C 2.664 180.321 177.584 0.123 0.000 1.175 4 A CA 1.709 53.800 52.037 0.090 0.000 0.628 4 A CB -1.500 17.544 19.000 0.073 0.000 0.814 4 A HN 1.248 nan 8.150 nan 0.000 0.444 5 A N -0.186 122.686 122.820 0.086 0.000 1.933 5 A HA 0.177 4.497 4.320 0.001 0.000 0.218 5 A C 2.475 180.149 177.584 0.150 0.000 1.175 5 A CA 2.002 54.095 52.037 0.092 0.000 0.628 5 A CB -0.906 18.117 19.000 0.038 0.000 0.814 5 A HN 1.017 nan 8.150 nan 0.000 0.444 6 A N -0.294 122.591 122.820 0.108 0.000 1.930 6 A HA -0.116 4.204 4.320 0.001 0.000 0.217 6 A C 2.117 179.764 177.584 0.104 0.000 1.175 6 A CA 1.858 53.953 52.037 0.097 0.000 0.627 6 A CB -0.410 18.627 19.000 0.062 0.000 0.815 6 A HN 0.545 nan 8.150 nan 0.000 0.443 7 K N -1.393 119.072 120.400 0.108 0.000 2.097 7 K HA -0.155 4.166 4.320 0.001 0.000 0.206 7 K C 1.775 178.437 176.600 0.103 0.000 1.049 7 K CA 1.572 57.909 56.287 0.083 0.000 0.933 7 K CB -0.328 32.224 32.500 0.086 0.000 0.717 7 K HN 0.416 nan 8.250 nan 0.000 0.442 8 F N 2.143 122.137 119.950 0.074 0.000 2.102 8 F HA -0.169 4.358 4.527 0.001 0.000 0.298 8 F C 1.859 177.724 175.800 0.109 0.000 1.105 8 F CA 1.731 59.824 58.000 0.155 0.000 1.239 8 F CB 0.013 39.103 39.000 0.150 0.000 0.991 8 F HN 0.118 nan 8.300 nan 0.000 0.474 9 E N -0.084 120.265 120.200 0.248 0.000 2.077 9 E HA -0.260 4.090 4.350 0.001 0.000 0.193 9 E C 2.317 178.917 176.600 -0.001 0.000 0.989 9 E CA 1.163 57.642 56.400 0.132 0.000 0.800 9 E CB -0.290 29.509 29.700 0.164 0.000 0.746 9 E HN 0.417 nan 8.360 nan 0.000 0.452 10 R N 1.014 121.504 120.500 -0.016 0.000 2.066 10 R HA -0.155 4.186 4.340 0.001 0.000 0.232 10 R C 2.156 178.384 176.300 -0.120 0.000 1.131 10 R CA 1.504 57.579 56.100 -0.042 0.000 0.955 10 R CB 0.073 30.355 30.300 -0.031 0.000 0.851 10 R HN 0.175 nan 8.270 nan 0.000 0.432 11 Q N -1.386 118.226 119.800 -0.314 0.000 2.187 11 Q HA -0.080 4.260 4.340 0.001 0.000 0.199 11 Q C 1.096 176.469 176.000 -1.045 0.000 0.957 11 Q CA 0.904 56.305 55.803 -0.670 0.000 0.857 11 Q CB 0.388 28.558 28.738 -0.946 0.000 0.929 11 Q HN 0.623 nan 8.270 nan 0.000 0.453 12 H N -1.998 116.751 119.070 -0.535 0.000 3.255 12 H HA 0.239 4.796 4.556 0.001 0.000 0.256 12 H C 0.206 175.361 175.328 -0.289 0.000 1.049 12 H CA -0.028 55.617 56.048 -0.672 0.000 1.202 12 H CB 0.868 29.981 29.762 -1.081 0.000 1.497 12 H HN 0.091 nan 8.280 nan 0.000 0.503 13 M N 1.716 121.290 119.600 -0.044 0.000 2.113 13 M HA 0.194 4.674 4.480 0.001 0.000 0.352 13 M C -0.518 175.865 176.300 0.137 0.000 1.170 13 M CA -0.061 55.285 55.300 0.076 0.000 1.053 13 M CB 1.166 33.829 32.600 0.105 0.000 1.601 13 M HN 0.014 nan 8.290 nan 0.000 0.459 14 D N 1.057 121.548 120.400 0.153 0.000 2.714 14 D HA 0.294 4.934 4.640 0.001 0.000 0.264 14 D C 0.315 176.745 176.300 0.217 0.000 1.231 14 D CA 0.009 54.106 54.000 0.162 0.000 0.802 14 D CB 0.764 41.666 40.800 0.168 0.000 1.319 14 D HN 0.420 nan 8.370 nan 0.000 0.528 15 S N -0.312 115.473 115.700 0.142 0.000 2.399 15 S HA -0.189 4.282 4.470 0.001 0.000 0.231 15 S C 2.177 176.837 174.600 0.100 0.000 1.022 15 S CA 1.175 59.452 58.200 0.127 0.000 0.983 15 S CB -0.180 63.074 63.200 0.090 0.000 0.803 15 S HN 0.652 nan 8.310 nan 0.000 0.480 16 S N 1.982 117.726 115.700 0.073 0.000 2.425 16 S HA -0.266 4.204 4.470 0.001 0.000 0.256 16 S C 1.247 175.850 174.600 0.005 0.000 1.101 16 S CA 1.818 60.039 58.200 0.034 0.000 1.188 16 S CB -1.758 61.457 63.200 0.025 0.000 1.085 16 S HN 0.708 nan 8.310 nan 0.000 0.439 23 S N 3.699 119.431 115.700 0.053 0.000 2.474 23 S HA -0.061 4.410 4.470 0.001 0.000 0.235 23 S C 1.105 175.760 174.600 0.092 0.000 0.997 23 S CA 1.415 59.655 58.200 0.068 0.000 0.949 23 S CB -0.446 62.783 63.200 0.047 0.000 0.766 23 S HN 0.657 nan 8.310 nan 0.000 0.517 24 N N 0.002 118.753 118.700 0.085 0.000 2.268 24 N HA 0.158 4.898 4.740 0.001 0.000 0.204 24 N C 0.795 176.350 175.510 0.076 0.000 1.124 24 N CA -0.310 52.784 53.050 0.073 0.000 0.838 24 N CB -0.419 38.093 38.487 0.040 0.000 0.994 24 N HN 0.532 nan 8.380 nan 0.000 0.489 25 Y N 0.145 120.433 120.300 -0.019 0.000 2.070 25 Y HA -0.310 4.240 4.550 0.001 0.000 0.280 25 Y C 2.123 177.977 175.900 -0.075 0.000 1.148 25 Y CA 1.826 59.891 58.100 -0.058 0.000 1.125 25 Y CB -0.629 37.796 38.460 -0.058 0.000 0.975 25 Y HN 0.157 nan 8.280 nan 0.000 0.492 26 c N 1.054 119.664 118.600 0.016 0.000 2.413 26 c HA -0.203 4.367 4.570 0.001 0.000 0.276 26 c C 2.525 176.514 174.090 -0.168 0.000 1.248 26 c CA 1.358 57.623 56.329 -0.107 0.000 1.742 26 c CB -1.435 41.126 42.510 0.085 0.000 2.017 26 c HN 0.649 nan 8.230 nan 0.000 0.481 27 N N 0.731 119.436 118.700 0.009 0.000 2.104 27 N HA -0.149 4.591 4.740 0.001 0.000 0.190 27 N C 1.799 177.284 175.510 -0.041 0.000 1.024 27 N CA 1.417 54.517 53.050 0.082 0.000 0.853 27 N CB -0.500 38.048 38.487 0.103 0.000 1.008 27 N HN 0.682 nan 8.380 nan 0.000 0.424 28 Q N -0.520 119.203 119.800 -0.129 0.000 2.096 28 Q HA 0.087 4.427 4.340 0.001 0.000 0.197 28 Q C 1.936 177.778 176.000 -0.263 0.000 0.964 28 Q CA 0.749 56.452 55.803 -0.167 0.000 0.838 28 Q CB -0.002 28.637 28.738 -0.165 0.000 0.906 28 Q HN 0.275 nan 8.270 nan 0.000 0.444 29 M N 0.079 119.399 119.600 -0.467 0.000 2.099 29 M HA -0.089 4.392 4.480 0.001 0.000 0.262 29 M C 2.101 178.221 176.300 -0.301 0.000 1.067 29 M CA 1.330 56.276 55.300 -0.590 0.000 1.124 29 M CB -0.653 31.207 32.600 -1.235 0.000 1.353 29 M HN 0.296 nan 8.290 nan 0.000 0.410 30 M N -0.154 119.301 119.600 -0.241 0.000 2.267 30 M HA -0.191 4.290 4.480 0.001 0.000 0.263 30 M C 2.015 178.268 176.300 -0.078 0.000 1.063 30 M CA 1.427 56.626 55.300 -0.169 0.000 1.090 30 M CB -1.248 31.062 32.600 -0.482 0.000 1.392 30 M HN 0.307 nan 8.290 nan 0.000 0.422 31 K N 0.395 120.751 120.400 -0.074 0.000 2.021 31 K HA -0.088 4.232 4.320 0.001 0.000 0.205 31 K C 2.113 178.685 176.600 -0.046 0.000 1.047 31 K CA 1.651 57.920 56.287 -0.029 0.000 0.943 31 K CB 0.022 32.508 32.500 -0.024 0.000 0.725 31 K HN 0.320 nan 8.250 nan 0.000 0.439 32 S N 0.553 116.202 115.700 -0.086 0.000 2.419 32 S HA -0.053 4.418 4.470 0.001 0.000 0.233 32 S C 1.609 176.171 174.600 -0.064 0.000 1.016 32 S CA 0.565 58.716 58.200 -0.081 0.000 0.974 32 S CB -0.177 62.953 63.200 -0.117 0.000 0.786 32 S HN 0.231 nan 8.310 nan 0.000 0.492 33 R N 1.571 122.035 120.500 -0.060 0.000 2.334 33 R HA 0.251 4.592 4.340 0.001 0.000 0.220 33 R C -0.138 176.147 176.300 -0.026 0.000 0.917 33 R CA 0.011 56.094 56.100 -0.029 0.000 1.073 33 R CB -1.180 29.135 30.300 0.025 0.000 1.056 33 R HN 0.436 nan 8.270 nan 0.000 0.506 34 N N 0.477 119.165 118.700 -0.019 0.000 2.754 34 N HA -0.176 4.565 4.740 0.001 0.000 0.248 34 N C 0.138 175.646 175.510 -0.003 0.000 1.093 34 N CA 0.606 53.654 53.050 -0.004 0.000 0.699 34 N CB -1.551 36.933 38.487 -0.005 0.000 1.016 34 N HN 0.303 nan 8.380 nan 0.000 0.552 35 L N -0.716 120.504 121.223 -0.005 0.000 2.667 35 L HA 0.147 4.487 4.340 0.001 0.000 0.232 35 L C 1.454 178.358 176.870 0.057 0.000 1.138 35 L CA 0.936 55.771 54.840 -0.008 0.000 0.921 35 L CB 0.158 42.179 42.059 -0.063 0.000 1.180 35 L HN 0.277 nan 8.230 nan 0.000 0.487 36 T N -4.634 109.976 114.554 0.093 0.000 3.145 36 T HA 0.115 4.465 4.350 0.001 0.000 0.281 36 T C 0.403 175.240 174.700 0.229 0.000 1.003 36 T CA -0.378 61.832 62.100 0.184 0.000 0.901 36 T CB 0.288 69.280 68.868 0.206 0.000 1.112 36 T HN -0.000 nan 8.240 nan 0.000 0.535 37 K N 1.383 121.867 120.400 0.141 0.000 2.205 37 K HA 0.271 4.592 4.320 0.001 0.000 0.279 37 K C -0.084 176.567 176.600 0.085 0.000 1.027 37 K CA 0.024 56.399 56.287 0.147 0.000 0.932 37 K CB 0.394 32.940 32.500 0.077 0.000 1.032 37 K HN -0.011 nan 8.250 nan 0.000 0.466 38 D N 0.545 121.005 120.400 0.101 0.000 3.164 38 D HA -0.236 4.404 4.640 0.001 0.000 0.194 38 D C -0.250 175.659 176.300 -0.652 0.000 1.437 38 D CA 2.175 56.094 54.000 -0.136 0.000 2.125 38 D CB -0.547 40.201 40.800 -0.086 0.000 1.321 38 D HN 0.876 nan 8.370 nan 0.000 0.465 39 R N -0.964 119.253 120.500 -0.473 0.000 2.728 39 R HA 0.671 5.011 4.340 0.001 0.000 0.274 39 R C -1.270 174.973 176.300 -0.096 0.000 1.030 39 R CA -0.783 55.000 56.100 -0.529 0.000 0.876 39 R CB 0.766 30.875 30.300 -0.317 0.000 1.259 39 R HN 0.091 nan 8.270 nan 0.000 0.468 40 c N 1.520 120.124 118.600 0.006 0.000 2.394 40 c HA 0.320 4.891 4.570 0.001 0.000 0.362 40 c C 0.398 174.563 174.090 0.126 0.000 1.268 40 c CA -0.450 55.965 56.329 0.144 0.000 1.828 40 c CB 0.038 42.601 42.510 0.089 0.000 2.442 40 c HN 0.711 nan 8.230 nan 0.000 0.549 41 K N 4.556 125.069 120.400 0.187 0.000 2.378 41 K HA 0.111 4.432 4.320 0.001 0.000 0.288 41 K C -1.624 175.115 176.600 0.231 0.000 1.057 41 K CA -0.889 55.476 56.287 0.129 0.000 0.971 41 K CB 0.719 33.252 32.500 0.055 0.000 0.975 41 K HN 0.357 nan 8.250 nan 0.000 0.475 42 P HA -0.188 nan 4.420 nan 0.000 0.214 42 P C -0.465 176.946 177.300 0.186 0.000 1.163 42 P CA 0.846 64.026 63.100 0.133 0.000 0.889 42 P CB 0.248 31.986 31.700 0.063 0.000 0.790 43 V N -1.244 118.739 119.914 0.115 0.000 2.789 43 V HA 0.573 4.693 4.120 0.001 0.000 0.311 43 V C -0.452 175.633 176.094 -0.015 0.000 1.073 43 V CA -0.574 61.770 62.300 0.073 0.000 0.921 43 V CB 1.881 33.738 31.823 0.056 0.000 1.009 43 V HN -0.016 nan 8.190 nan 0.000 0.426 44 N N 0.894 119.537 118.700 -0.095 0.000 2.710 44 N HA 0.655 5.396 4.740 0.001 0.000 0.257 44 N C -1.429 173.863 175.510 -0.364 0.000 1.327 44 N CA -0.285 52.601 53.050 -0.273 0.000 0.861 44 N CB 2.614 40.842 38.487 -0.432 0.000 1.532 44 N HN 0.669 nan 8.380 nan 0.000 0.499 45 T N 1.490 115.696 114.554 -0.581 0.000 2.886 45 T HA 0.556 4.906 4.350 0.001 0.000 0.292 45 T C -1.350 172.880 174.700 -0.784 0.000 1.012 45 T CA -0.243 61.481 62.100 -0.626 0.000 0.982 45 T CB 0.380 68.727 68.868 -0.868 0.000 1.018 45 T HN 0.255 nan 8.240 nan 0.000 0.451 46 F N 1.637 121.412 119.950 -0.293 0.000 2.469 46 F HA 0.615 5.143 4.527 0.001 0.000 0.332 46 F C 0.028 175.541 175.800 -0.477 0.000 1.103 46 F CA -0.962 56.860 58.000 -0.296 0.000 0.979 46 F CB 1.543 40.486 39.000 -0.094 0.000 1.137 46 F HN 0.186 nan 8.300 nan 0.000 0.463 47 V N 3.669 123.455 119.914 -0.214 0.000 2.427 47 V HA 0.229 4.349 4.120 0.001 0.000 0.286 47 V C 0.330 176.280 176.094 -0.241 0.000 1.034 47 V CA -0.630 61.537 62.300 -0.222 0.000 0.893 47 V CB 1.289 33.115 31.823 0.006 0.000 0.982 47 V HN 0.752 nan 8.190 nan 0.000 0.452 48 H N 1.083 120.199 119.070 0.077 0.000 2.586 48 H HA 0.288 4.844 4.556 0.001 0.000 0.273 48 H C 0.601 175.956 175.328 0.045 0.000 0.997 48 H CA -0.202 55.875 56.048 0.049 0.000 1.177 48 H CB 0.622 30.386 29.762 0.004 0.000 1.471 48 H HN 0.587 nan 8.280 nan 0.000 0.538 49 E N 1.510 121.785 120.200 0.125 0.000 2.369 49 E HA 0.080 4.430 4.350 0.001 0.000 0.255 49 E C 0.710 177.364 176.600 0.091 0.000 1.172 49 E CA -0.199 56.259 56.400 0.096 0.000 0.932 49 E CB 0.904 30.651 29.700 0.079 0.000 1.040 49 E HN 0.236 nan 8.360 nan 0.000 0.454 50 S N 0.171 115.914 115.700 0.072 0.000 2.579 50 S HA -0.012 4.458 4.470 0.001 0.000 0.275 50 S C 1.129 175.772 174.600 0.072 0.000 1.345 50 S CA -0.614 57.625 58.200 0.065 0.000 1.031 50 S CB 0.585 63.815 63.200 0.049 0.000 0.892 50 S HN 0.481 nan 8.310 nan 0.000 0.529 51 L N 2.489 123.755 121.223 0.073 0.000 2.083 51 L HA 0.036 4.376 4.340 0.001 0.000 0.209 51 L C 2.573 179.475 176.870 0.053 0.000 1.083 51 L CA 2.333 57.221 54.840 0.080 0.000 0.752 51 L CB -1.600 40.505 42.059 0.076 0.000 0.899 51 L HN 0.961 nan 8.230 nan 0.000 0.433 52 A N -0.841 122.002 122.820 0.039 0.000 1.902 52 A HA -0.231 4.089 4.320 0.001 0.000 0.217 52 A C 2.015 179.609 177.584 0.017 0.000 1.181 52 A CA 1.951 54.002 52.037 0.022 0.000 0.623 52 A CB -0.841 18.173 19.000 0.022 0.000 0.818 52 A HN 0.504 nan 8.150 nan 0.000 0.443 53 D N -0.513 119.904 120.400 0.029 0.000 2.144 53 D HA -0.078 4.562 4.640 0.001 0.000 0.200 53 D C 2.042 178.354 176.300 0.019 0.000 0.978 53 D CA 1.303 55.319 54.000 0.026 0.000 0.833 53 D CB -0.271 40.553 40.800 0.040 0.000 0.961 53 D HN 0.221 nan 8.370 nan 0.000 0.470 54 V N 0.656 120.594 119.914 0.040 0.000 2.379 54 V HA -0.208 3.912 4.120 0.001 0.000 0.245 54 V C 2.367 178.443 176.094 -0.030 0.000 1.044 54 V CA 1.430 63.758 62.300 0.046 0.000 1.036 54 V CB -0.493 31.414 31.823 0.139 0.000 0.664 54 V HN 0.191 nan 8.190 nan 0.000 0.453 55 Q N -0.025 119.752 119.800 -0.038 0.000 2.170 55 Q HA -0.141 4.200 4.340 0.001 0.000 0.203 55 Q C 2.335 178.262 176.000 -0.121 0.000 0.976 55 Q CA 1.542 57.286 55.803 -0.099 0.000 0.858 55 Q CB -0.385 28.317 28.738 -0.061 0.000 0.907 55 Q HN 0.674 nan 8.270 nan 0.000 0.433 56 A N 0.367 123.138 122.820 -0.081 0.000 2.070 56 A HA -0.099 4.222 4.320 0.001 0.000 0.220 56 A C 2.207 179.701 177.584 -0.151 0.000 1.159 56 A CA 0.842 52.826 52.037 -0.089 0.000 0.656 56 A CB -0.398 18.577 19.000 -0.042 0.000 0.800 56 A HN 0.209 nan 8.150 nan 0.000 0.453 57 V N -0.871 118.947 119.914 -0.160 0.000 2.688 57 V HA -0.303 3.817 4.120 0.001 0.000 0.256 57 V C 2.244 178.148 176.094 -0.317 0.000 1.084 57 V CA 1.776 63.957 62.300 -0.200 0.000 1.103 57 V CB -1.150 30.596 31.823 -0.128 0.000 0.688 57 V HN 0.718 nan 8.190 nan 0.000 0.480 58 c N 0.705 119.054 118.600 -0.418 0.000 2.466 58 c HA -0.006 4.565 4.570 0.001 0.000 0.283 58 c C 2.353 175.980 174.090 -0.771 0.000 1.472 58 c CA 0.981 56.838 56.329 -0.786 0.000 1.765 58 c CB -1.605 40.520 42.510 -0.642 0.000 1.724 58 c HN 0.730 nan 8.230 nan 0.000 0.560 59 S N -1.563 113.898 115.700 -0.398 0.000 2.663 59 S HA 0.239 4.709 4.470 0.001 0.000 0.243 59 S C 0.313 174.820 174.600 -0.156 0.000 1.009 59 S CA -0.411 57.663 58.200 -0.210 0.000 0.988 59 S CB 0.035 63.176 63.200 -0.098 0.000 0.896 59 S HN 0.695 nan 8.310 nan 0.000 0.502 60 Q N 1.439 121.083 119.800 -0.260 0.000 3.065 60 Q HA 0.395 4.736 4.340 0.001 0.000 0.207 60 Q C -0.349 175.552 176.000 -0.165 0.000 1.165 60 Q CA -0.801 54.678 55.803 -0.539 0.000 0.371 60 Q CB 0.247 28.364 28.738 -1.036 0.000 5.665 60 Q HN 0.260 nan 8.270 nan 0.000 0.313 61 K N 2.518 122.784 120.400 -0.223 0.000 2.315 61 K HA 0.044 4.364 4.320 0.001 0.000 0.291 61 K C -0.598 176.034 176.600 0.053 0.000 1.074 61 K CA 0.056 56.403 56.287 0.101 0.000 0.936 61 K CB -0.019 32.579 32.500 0.163 0.000 1.049 61 K HN 0.373 nan 8.250 nan 0.000 0.471 62 N N 3.918 122.626 118.700 0.013 0.000 2.452 62 N HA 0.069 4.809 4.740 0.001 0.000 0.266 62 N C -0.659 174.715 175.510 -0.228 0.000 1.175 62 N CA -0.332 52.531 53.050 -0.311 0.000 0.945 62 N CB 0.663 39.022 38.487 -0.214 0.000 1.063 62 N HN 0.334 nan 8.380 nan 0.000 0.472 63 V N 0.345 120.079 119.914 -0.300 0.000 3.160 63 V HA 0.817 4.938 4.120 0.001 0.000 0.310 63 V C -0.199 175.785 176.094 -0.183 0.000 1.181 63 V CA -1.221 60.972 62.300 -0.179 0.000 1.047 63 V CB 0.982 32.728 31.823 -0.129 0.000 1.068 63 V HN 0.678 nan 8.190 nan 0.000 0.441 64 A N 0.500 123.248 122.820 -0.119 0.000 2.371 64 A HA 0.633 4.954 4.320 0.001 0.000 0.257 64 A C 0.367 177.901 177.584 -0.083 0.000 1.089 64 A CA -0.128 51.851 52.037 -0.096 0.000 0.794 64 A CB 0.085 19.046 19.000 -0.066 0.000 1.029 64 A HN 1.180 nan 8.150 nan 0.000 0.488 65 c N 1.024 119.583 118.600 -0.068 0.000 2.480 65 c HA 0.293 4.864 4.570 0.001 0.000 0.358 65 c C 2.248 176.323 174.090 -0.024 0.000 1.309 65 c CA -0.433 55.873 56.329 -0.039 0.000 2.465 65 c CB 0.768 43.261 42.510 -0.029 0.000 2.379 65 c HN 1.101 nan 8.230 nan 0.000 0.642 66 K N 1.491 121.891 120.400 0.001 0.000 2.103 66 K HA -0.175 4.145 4.320 0.001 0.000 0.207 66 K C 1.426 178.022 176.600 -0.007 0.000 1.048 66 K CA 2.209 58.499 56.287 0.006 0.000 0.930 66 K CB -0.221 32.301 32.500 0.037 0.000 0.716 66 K HN 0.832 nan 8.250 nan 0.000 0.444 67 N N -0.543 118.145 118.700 -0.021 0.000 2.449 67 N HA 0.004 4.745 4.740 0.001 0.000 0.191 67 N C 0.957 176.448 175.510 -0.032 0.000 1.161 67 N CA 1.069 54.099 53.050 -0.033 0.000 0.863 67 N CB 0.383 38.835 38.487 -0.059 0.000 0.980 67 N HN 0.399 nan 8.380 nan 0.000 0.458 68 G N -0.884 107.898 108.800 -0.031 0.000 2.241 68 G HA2 -0.306 3.654 3.960 0.001 0.000 0.244 68 G HA3 -0.306 3.654 3.960 0.001 0.000 0.244 68 G C -0.096 174.783 174.900 -0.035 0.000 0.998 68 G CA 0.144 45.226 45.100 -0.030 0.000 0.621 68 G HN 0.504 nan 8.290 nan 0.000 0.519 69 Q N 0.259 120.036 119.800 -0.040 0.000 2.524 69 Q HA 0.437 4.778 4.340 0.001 0.000 0.246 69 Q C 1.608 177.578 176.000 -0.051 0.000 1.063 69 Q CA 0.924 56.704 55.803 -0.038 0.000 0.945 69 Q CB 0.461 29.176 28.738 -0.038 0.000 1.292 69 Q HN 0.511 nan 8.270 nan 0.000 0.518 70 T N -2.705 111.820 114.554 -0.048 0.000 3.134 70 T HA 0.043 4.394 4.350 0.001 0.000 0.260 70 T C 0.429 175.062 174.700 -0.111 0.000 1.027 70 T CA -0.298 61.755 62.100 -0.077 0.000 0.913 70 T CB -0.049 68.787 68.868 -0.054 0.000 1.046 70 T HN 0.614 nan 8.240 nan 0.000 0.553 71 N N 0.619 119.280 118.700 -0.066 0.000 2.376 71 N HA 0.156 4.896 4.740 0.001 0.000 0.249 71 N C -0.472 174.979 175.510 -0.099 0.000 1.140 71 N CA -0.451 52.592 53.050 -0.011 0.000 0.870 71 N CB -0.746 37.820 38.487 0.132 0.000 1.124 71 N HN 0.273 nan 8.380 nan 0.000 0.505 72 c N 0.675 119.103 118.600 -0.286 0.000 2.366 72 c HA 0.582 5.152 4.570 0.001 0.000 0.345 72 c C -0.699 173.068 174.090 -0.538 0.000 1.209 72 c CA -0.339 55.847 56.329 -0.238 0.000 2.050 72 c CB -0.295 42.130 42.510 -0.142 0.000 2.359 72 c HN 0.429 nan 8.230 nan 0.000 0.527 73 Y N 0.982 121.211 120.300 -0.117 0.000 2.457 73 Y HA 0.447 4.998 4.550 0.001 0.000 0.343 73 Y C -0.039 175.772 175.900 -0.149 0.000 0.994 73 Y CA -0.473 57.551 58.100 -0.127 0.000 1.031 73 Y CB 1.110 39.482 38.460 -0.147 0.000 1.246 73 Y HN 0.574 nan 8.280 nan 0.000 0.449 74 Q N 2.324 122.119 119.800 -0.007 0.000 2.271 74 Q HA 0.458 4.799 4.340 0.001 0.000 0.258 74 Q C -0.527 175.446 176.000 -0.045 0.000 0.936 74 Q CA -0.765 55.016 55.803 -0.038 0.000 0.909 74 Q CB 1.449 30.158 28.738 -0.049 0.000 1.253 74 Q HN 0.841 nan 8.270 nan 0.000 0.440 75 S N 3.250 118.950 115.700 0.001 0.000 2.549 75 S HA 0.052 4.523 4.470 0.001 0.000 0.283 75 S C 0.522 175.229 174.600 0.178 0.000 1.320 75 S CA -0.366 57.843 58.200 0.014 0.000 1.058 75 S CB 0.316 63.558 63.200 0.070 0.000 0.882 75 S HN 0.633 nan 8.310 nan 0.000 0.498 76 Y N 2.250 122.631 120.300 0.135 0.000 2.242 76 Y HA 0.060 4.610 4.550 0.001 0.000 0.291 76 Y C 1.606 177.658 175.900 0.253 0.000 1.137 76 Y CA 0.185 58.369 58.100 0.140 0.000 1.181 76 Y CB -0.791 37.720 38.460 0.084 0.000 0.989 76 Y HN 0.589 nan 8.280 nan 0.000 0.527 77 S N -0.499 115.403 115.700 0.336 0.000 2.651 77 S HA 0.381 4.852 4.470 0.001 0.000 0.291 77 S C 0.213 174.776 174.600 -0.062 0.000 1.141 77 S CA -0.745 57.549 58.200 0.156 0.000 1.027 77 S CB 1.406 64.665 63.200 0.097 0.000 1.043 77 S HN 0.284 nan 8.310 nan 0.000 0.530 78 T N 0.117 114.483 114.554 -0.313 0.000 2.899 78 T HA 0.594 4.945 4.350 0.001 0.000 0.295 78 T C -0.211 174.414 174.700 -0.124 0.000 1.033 78 T CA -0.502 61.355 62.100 -0.404 0.000 1.084 78 T CB 0.016 68.674 68.868 -0.350 0.000 0.979 78 T HN 0.482 nan 8.240 nan 0.000 0.532 79 M N 1.662 121.224 119.600 -0.064 0.000 2.591 79 M HA 0.372 4.852 4.480 0.001 0.000 0.306 79 M C 0.139 176.455 176.300 0.026 0.000 1.190 79 M CA -0.928 54.376 55.300 0.006 0.000 0.889 79 M CB 2.558 35.183 32.600 0.043 0.000 1.728 79 M HN 0.738 nan 8.290 nan 0.000 0.458 80 S N 3.574 119.307 115.700 0.055 0.000 2.465 80 S HA 0.502 4.973 4.470 0.001 0.000 0.280 80 S C -0.540 174.125 174.600 0.108 0.000 1.232 80 S CA -0.514 57.746 58.200 0.100 0.000 1.066 80 S CB -0.423 62.857 63.200 0.133 0.000 0.929 80 S HN 0.569 nan 8.310 nan 0.000 0.494 81 I N 1.750 122.371 120.570 0.086 0.000 3.145 81 I HA 0.728 4.899 4.170 0.001 0.000 0.313 81 I C -0.929 175.223 176.117 0.058 0.000 1.122 81 I CA -0.874 60.405 61.300 -0.035 0.000 0.987 81 I CB 2.397 40.389 38.000 -0.013 0.000 1.236 81 I HN 0.321 nan 8.210 nan 0.000 0.453 82 T N 1.419 115.991 114.554 0.029 0.000 2.881 82 T HA 0.338 4.688 4.350 0.001 0.000 0.291 82 T C -1.219 173.551 174.700 0.117 0.000 0.990 82 T CA -0.412 61.778 62.100 0.150 0.000 0.976 82 T CB 1.137 70.177 68.868 0.286 0.000 0.970 82 T HN 0.497 nan 8.240 nan 0.000 0.438 83 D N 2.023 122.476 120.400 0.088 0.000 2.249 83 D HA 0.357 4.997 4.640 0.001 0.000 0.246 83 D C -0.420 175.943 176.300 0.105 0.000 1.114 83 D CA -0.161 53.872 54.000 0.056 0.000 0.854 83 D CB 1.156 41.986 40.800 0.051 0.000 1.132 83 D HN 0.482 nan 8.370 nan 0.000 0.461 84 c N 3.115 121.761 118.600 0.077 0.000 2.298 84 c HA 0.557 5.127 4.570 0.001 0.000 0.323 84 c C 0.463 174.647 174.090 0.157 0.000 1.284 84 c CA -0.807 55.592 56.329 0.116 0.000 1.577 84 c CB 0.299 42.817 42.510 0.013 0.000 2.249 84 c HN 0.515 nan 8.230 nan 0.000 0.497 85 R N 2.289 122.935 120.500 0.243 0.000 2.538 85 R HA 0.316 4.657 4.340 0.001 0.000 0.292 85 R C -0.418 176.019 176.300 0.228 0.000 1.008 85 R CA -0.313 55.921 56.100 0.223 0.000 0.896 85 R CB 1.094 31.465 30.300 0.119 0.000 1.187 85 R HN 0.899 nan 8.270 nan 0.000 0.440 86 E N 2.504 122.788 120.200 0.141 0.000 2.502 86 E HA -0.044 4.306 4.350 0.001 0.000 0.261 86 E C -0.086 176.462 176.600 -0.086 0.000 0.974 86 E CA 0.284 56.575 56.400 -0.183 0.000 0.936 86 E CB 0.729 30.287 29.700 -0.237 0.000 0.926 86 E HN 0.650 nan 8.360 nan 0.000 0.459 87 T N 0.930 115.415 114.554 -0.115 0.000 2.698 87 T HA 0.185 4.535 4.350 0.001 0.000 0.295 87 T C 1.240 175.911 174.700 -0.048 0.000 1.007 87 T CA -0.253 61.817 62.100 -0.050 0.000 0.980 87 T CB 1.071 69.914 68.868 -0.042 0.000 1.036 87 T HN 0.507 nan 8.240 nan 0.000 0.526 88 G N -0.403 108.382 108.800 -0.026 0.000 2.623 88 G HA2 0.084 4.044 3.960 0.001 0.000 0.214 88 G HA3 0.084 4.044 3.960 0.001 0.000 0.214 88 G C 1.114 176.000 174.900 -0.024 0.000 1.138 88 G CA 0.425 45.513 45.100 -0.020 0.000 0.794 88 G HN 1.007 nan 8.290 nan 0.000 0.535 89 S N -0.657 115.024 115.700 -0.030 0.000 2.741 89 S HA 0.438 4.908 4.470 0.001 0.000 0.247 89 S C 0.369 174.945 174.600 -0.040 0.000 1.050 89 S CA -0.207 57.977 58.200 -0.028 0.000 1.025 89 S CB 0.486 63.674 63.200 -0.019 0.000 0.897 89 S HN 0.101 nan 8.310 nan 0.000 0.508 90 S N 2.353 118.015 115.700 -0.064 0.000 2.565 90 S HA 0.446 4.917 4.470 0.001 0.000 0.276 90 S C -0.333 174.238 174.600 -0.048 0.000 1.326 90 S CA -0.476 57.671 58.200 -0.088 0.000 1.045 90 S CB 0.187 63.281 63.200 -0.177 0.000 0.918 90 S HN 0.710 nan 8.310 nan 0.000 0.505 91 K N 3.565 123.947 120.400 -0.030 0.000 2.565 91 K HA 0.298 4.619 4.320 0.001 0.000 0.249 91 K C -1.319 175.304 176.600 0.039 0.000 0.958 91 K CA -0.899 55.395 56.287 0.011 0.000 0.806 91 K CB 0.786 33.285 32.500 -0.001 0.000 1.194 91 K HN 0.525 nan 8.250 nan 0.000 0.434 92 Y N 5.008 125.288 120.300 -0.033 0.000 2.497 92 Y HA 0.086 4.636 4.550 0.001 0.000 0.334 92 Y C -1.127 174.766 175.900 -0.012 0.000 1.199 92 Y CA -1.116 56.973 58.100 -0.018 0.000 1.425 92 Y CB 0.852 39.306 38.460 -0.011 0.000 1.291 92 Y HN 0.650 nan 8.280 nan 0.000 0.562 93 P HA -0.030 nan 4.420 nan 0.000 0.236 93 P C -0.882 176.212 177.300 -0.343 0.000 1.177 93 P CA 0.756 63.231 63.100 -1.040 0.000 0.773 93 P CB 0.095 31.271 31.700 -0.874 0.000 0.878 94 N N 0.391 118.983 118.700 -0.180 0.000 2.968 94 N HA 0.140 4.880 4.740 0.001 0.000 0.271 94 N C -0.354 175.135 175.510 -0.035 0.000 1.174 94 N CA -0.412 52.591 53.050 -0.079 0.000 1.096 94 N CB -0.318 38.130 38.487 -0.066 0.000 1.403 94 N HN 0.104 nan 8.380 nan 0.000 0.522 95 c N 1.787 120.393 118.600 0.011 0.000 2.629 95 c HA 0.476 5.046 4.570 0.001 0.000 0.410 95 c C 1.093 175.136 174.090 -0.079 0.000 1.339 95 c CA -0.909 55.404 56.329 -0.026 0.000 1.810 95 c CB -1.275 41.302 42.510 0.111 0.000 2.549 95 c HN 0.582 nan 8.230 nan 0.000 0.589 96 A N 3.803 126.475 122.820 -0.247 0.000 2.318 96 A HA 0.807 5.127 4.320 0.001 0.000 0.324 96 A C -1.131 176.237 177.584 -0.360 0.000 1.170 96 A CA -0.333 51.605 52.037 -0.165 0.000 0.810 96 A CB 0.501 19.449 19.000 -0.087 0.000 1.198 96 A HN 0.828 nan 8.150 nan 0.000 0.484 97 Y N 0.526 120.845 120.300 0.032 0.000 2.570 97 Y HA 0.602 5.153 4.550 0.001 0.000 0.345 97 Y C 0.192 176.120 175.900 0.048 0.000 1.014 97 Y CA -0.841 57.285 58.100 0.042 0.000 1.063 97 Y CB 2.178 40.670 38.460 0.053 0.000 1.272 97 Y HN 0.647 nan 8.280 nan 0.000 0.477 98 K N 0.799 121.331 120.400 0.220 0.000 2.213 98 K HA 0.459 4.780 4.320 0.001 0.000 0.270 98 K C -1.039 175.663 176.600 0.168 0.000 1.002 98 K CA -0.233 56.143 56.287 0.148 0.000 0.868 98 K CB 0.958 33.518 32.500 0.101 0.000 1.093 98 K HN 0.634 nan 8.250 nan 0.000 0.454 99 T N 3.255 117.899 114.554 0.149 0.000 2.799 99 T HA 0.344 4.695 4.350 0.001 0.000 0.286 99 T C -0.772 173.992 174.700 0.106 0.000 0.973 99 T CA -0.374 61.821 62.100 0.158 0.000 1.035 99 T CB 1.091 70.067 68.868 0.180 0.000 0.932 99 T HN 0.551 nan 8.240 nan 0.000 0.469 100 T N 4.426 119.040 114.554 0.101 0.000 2.906 100 T HA 0.281 4.631 4.350 0.001 0.000 0.302 100 T C -0.187 174.547 174.700 0.057 0.000 1.002 100 T CA -0.745 61.395 62.100 0.067 0.000 0.988 100 T CB 1.145 70.052 68.868 0.065 0.000 0.972 100 T HN 0.507 nan 8.240 nan 0.000 0.447 101 Q N 1.624 121.442 119.800 0.030 0.000 2.340 101 Q HA 0.700 5.041 4.340 0.001 0.000 0.249 101 Q C -0.214 175.805 176.000 0.032 0.000 0.957 101 Q CA -0.498 55.318 55.803 0.021 0.000 0.882 101 Q CB 1.204 29.931 28.738 -0.018 0.000 1.235 101 Q HN 0.806 nan 8.270 nan 0.000 0.439 102 A N 2.579 125.424 122.820 0.042 0.000 2.586 102 A HA 0.536 4.856 4.320 0.001 0.000 0.290 102 A C -1.535 176.071 177.584 0.036 0.000 1.086 102 A CA -0.882 51.177 52.037 0.037 0.000 0.665 102 A CB 1.573 20.599 19.000 0.044 0.000 1.279 102 A HN 0.734 nan 8.150 nan 0.000 0.423 103 N N 1.121 119.833 118.700 0.021 0.000 2.617 103 N HA 0.417 5.158 4.740 0.001 0.000 0.263 103 N C -1.421 174.075 175.510 -0.024 0.000 1.074 103 N CA -0.194 52.856 53.050 0.000 0.000 0.841 103 N CB 1.555 40.036 38.487 -0.011 0.000 1.221 103 N HN 0.605 nan 8.380 nan 0.000 0.529 104 K N 0.367 120.753 120.400 -0.023 0.000 2.495 104 K HA 0.425 4.745 4.320 0.001 0.000 0.268 104 K C -0.687 175.878 176.600 -0.058 0.000 1.008 104 K CA -0.798 55.469 56.287 -0.032 0.000 0.882 104 K CB 2.050 34.587 32.500 0.061 0.000 1.443 104 K HN 0.329 nan 8.250 nan 0.000 0.447 105 H N 1.130 120.227 119.070 0.044 0.000 2.629 105 H HA 0.238 4.794 4.556 0.001 0.000 0.357 105 H C 0.038 175.370 175.328 0.008 0.000 1.121 105 H CA 0.039 56.106 56.048 0.031 0.000 1.406 105 H CB 0.704 30.481 29.762 0.025 0.000 1.456 105 H HN 0.466 nan 8.280 nan 0.000 0.579 106 I N -0.275 120.352 120.570 0.095 0.000 2.562 106 I HA 0.509 4.679 4.170 0.001 0.000 0.301 106 I C -0.578 175.435 176.117 -0.173 0.000 1.003 106 I CA -0.910 60.353 61.300 -0.062 0.000 1.127 106 I CB 1.743 39.757 38.000 0.024 0.000 1.304 106 I HN 0.311 nan 8.210 nan 0.000 0.446 107 I N 6.020 126.354 120.570 -0.394 0.000 2.418 107 I HA 0.534 4.704 4.170 0.001 0.000 0.287 107 I C -0.513 175.343 176.117 -0.434 0.000 1.008 107 I CA -0.923 60.193 61.300 -0.307 0.000 1.104 107 I CB 1.919 39.779 38.000 -0.233 0.000 1.264 107 I HN 0.582 nan 8.210 nan 0.000 0.438 108 V N 2.704 122.470 119.914 -0.246 0.000 2.962 108 V HA 0.919 5.040 4.120 0.001 0.000 0.313 108 V C -0.179 175.867 176.094 -0.080 0.000 1.099 108 V CA -0.781 61.394 62.300 -0.209 0.000 0.971 108 V CB 1.749 33.444 31.823 -0.213 0.000 1.028 108 V HN 0.730 nan 8.190 nan 0.000 0.430 109 A N 1.865 124.672 122.820 -0.022 0.000 2.290 109 A HA 0.756 5.076 4.320 0.001 0.000 0.310 109 A C -0.083 177.440 177.584 -0.102 0.000 1.202 109 A CA -0.318 51.728 52.037 0.016 0.000 0.837 109 A CB 0.418 19.477 19.000 0.098 0.000 1.139 109 A HN 1.157 nan 8.150 nan 0.000 0.509 110 c N 1.286 119.802 118.600 -0.139 0.000 2.411 110 c HA 0.895 5.466 4.570 0.001 0.000 0.330 110 c C 0.177 174.026 174.090 -0.402 0.000 1.224 110 c CA -0.349 55.692 56.329 -0.481 0.000 1.770 110 c CB 0.816 42.731 42.510 -0.992 0.000 2.297 110 c HN 1.007 nan 8.230 nan 0.000 0.507 111 E N 0.342 120.340 120.200 -0.338 0.000 2.401 111 E HA 0.523 4.874 4.350 0.001 0.000 0.280 111 E C -0.276 176.369 176.600 0.075 0.000 1.039 111 E CA 0.269 56.675 56.400 0.010 0.000 0.814 111 E CB 1.931 31.645 29.700 0.024 0.000 1.275 111 E HN 1.422 nan 8.360 nan 0.000 0.448 112 G N 2.011 110.913 108.800 0.170 0.000 2.760 112 G HA2 -0.231 3.729 3.960 0.001 0.000 0.246 112 G HA3 -0.231 3.729 3.960 0.001 0.000 0.246 112 G C -0.944 174.040 174.900 0.141 0.000 1.359 112 G CA -0.132 45.038 45.100 0.118 0.000 0.861 112 G HN 0.650 nan 8.290 nan 0.000 0.541 113 N N 0.875 119.622 118.700 0.078 0.000 2.504 113 N HA 0.517 5.257 4.740 0.001 0.000 0.280 113 N C -1.837 173.697 175.510 0.041 0.000 1.052 113 N CA -1.113 51.973 53.050 0.060 0.000 0.887 113 N CB 1.397 39.904 38.487 0.033 0.000 1.323 113 N HN 0.715 nan 8.380 nan 0.000 0.509 114 P HA -0.017 nan 4.420 nan 0.000 0.269 114 P C -1.039 176.314 177.300 0.089 0.000 1.209 114 P CA -0.010 63.121 63.100 0.052 0.000 0.776 114 P CB 0.627 32.344 31.700 0.027 0.000 0.876 115 Y N 3.245 123.509 120.300 -0.060 0.000 2.680 115 Y HA 0.293 4.843 4.550 0.001 0.000 0.356 115 Y C 0.269 176.098 175.900 -0.119 0.000 1.122 115 Y CA -0.325 57.725 58.100 -0.083 0.000 1.509 115 Y CB -0.470 37.932 38.460 -0.097 0.000 1.245 115 Y HN 0.250 nan 8.280 nan 0.000 0.513 116 V N 3.825 123.592 119.914 -0.245 0.000 3.141 116 V HA 0.753 4.874 4.120 0.001 0.000 0.312 116 V C -2.933 172.903 176.094 -0.429 0.000 1.157 116 V CA -3.406 58.711 62.300 -0.306 0.000 1.041 116 V CB 1.995 33.716 31.823 -0.170 0.000 1.071 116 V HN 0.398 nan 8.190 nan 0.000 0.441 117 P HA 0.293 nan 4.420 nan 0.000 0.268 117 P C 0.370 177.254 177.300 -0.693 0.000 1.204 117 P CA 0.338 62.962 63.100 -0.794 0.000 0.768 117 P CB 0.967 31.823 31.700 -1.407 0.000 0.842 118 V N -0.363 119.342 119.914 -0.348 0.000 3.398 118 V HA 0.408 4.529 4.120 0.001 0.000 0.298 118 V C -0.157 176.099 176.094 0.270 0.000 1.496 118 V CA 0.190 62.487 62.300 -0.005 0.000 1.044 118 V CB -0.722 31.110 31.823 0.015 0.000 0.880 118 V HN 0.568 nan 8.190 nan 0.000 0.443 119 H N -0.162 118.990 119.070 0.137 0.000 3.086 119 H HA 0.558 5.115 4.556 0.001 0.000 0.353 119 H C -2.095 173.395 175.328 0.271 0.000 1.134 119 H CA -0.822 55.382 56.048 0.260 0.000 1.248 119 H CB 1.885 31.708 29.762 0.102 0.000 1.878 119 H HN 0.147 nan 8.280 nan 0.000 0.527 120 F N 4.704 124.320 119.950 -0.558 0.000 2.361 120 F HA 0.234 4.762 4.527 0.001 0.000 0.364 120 F C 0.514 175.833 175.800 -0.802 0.000 1.120 120 F CA -0.250 57.404 58.000 -0.575 0.000 1.102 120 F CB 0.886 39.293 39.000 -0.987 0.000 1.183 120 F HN 0.770 nan 8.300 nan 0.000 0.476 121 D N 3.567 123.537 120.400 -0.715 0.000 2.162 121 D HA 0.334 4.975 4.640 0.001 0.000 0.205 121 D C -0.033 176.122 176.300 -0.242 0.000 0.964 121 D CA 1.368 55.174 54.000 -0.323 0.000 0.847 121 D CB 0.418 41.147 40.800 -0.118 0.000 0.988 121 D HN 0.609 nan 8.370 nan 0.000 0.480 122 A N -1.319 121.206 122.820 -0.492 0.000 2.452 122 A HA 0.530 4.850 4.320 0.001 0.000 0.294 122 A C -1.419 176.001 177.584 -0.273 0.000 1.010 122 A CA -0.274 51.641 52.037 -0.203 0.000 0.613 122 A CB 0.472 19.425 19.000 -0.078 0.000 1.363 122 A HN 0.160 nan 8.150 nan 0.000 0.463 123 S N -0.364 115.353 115.700 0.028 0.000 2.500 123 S HA 0.864 5.334 4.470 0.001 0.000 0.301 123 S C -0.147 174.494 174.600 0.069 0.000 1.092 123 S CA 0.053 58.304 58.200 0.084 0.000 1.030 123 S CB 0.992 64.324 63.200 0.220 0.000 1.031 123 S HN 2.268 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.967 119.914 0.088 0.000 2.409 124 V HA 0.000 4.120 4.120 0.001 0.000 0.244 124 V CA 0.000 62.357 62.300 0.095 0.000 1.235 124 V CB 0.000 31.848 31.823 0.042 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556