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_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTXXX 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 0.000 176.609 176.600 0.016 0.000 0.988 1 K CA 0.000 56.295 56.287 0.013 0.000 0.838 1 K CB 0.000 32.508 32.500 0.014 0.000 1.064 2 E N 0.768 120.979 120.200 0.020 0.000 2.430 2 E HA 0.322 4.672 4.350 0.000 0.000 0.279 2 E C -1.116 175.502 176.600 0.030 0.000 1.003 2 E CA -0.787 55.628 56.400 0.024 0.000 0.801 2 E CB 1.919 31.635 29.700 0.026 0.000 1.313 2 E HN 0.400 nan 8.360 nan 0.000 0.459 3 T N -1.812 112.763 114.554 0.035 0.000 2.788 3 T HA 0.444 4.794 4.350 0.000 0.000 0.287 3 T C 1.267 175.999 174.700 0.054 0.000 1.007 3 T CA -0.044 62.079 62.100 0.039 0.000 1.005 3 T CB 1.306 70.196 68.868 0.036 0.000 1.012 3 T HN 0.666 nan 8.240 nan 0.000 0.530 4 A N 0.970 123.822 122.820 0.054 0.000 1.933 4 A HA 0.189 4.509 4.320 0.000 0.000 0.218 4 A C 2.626 180.276 177.584 0.109 0.000 1.175 4 A CA 1.718 53.800 52.037 0.076 0.000 0.628 4 A CB -1.513 17.520 19.000 0.055 0.000 0.814 4 A HN 1.209 nan 8.150 nan 0.000 0.444 5 A N -0.156 122.710 122.820 0.078 0.000 1.898 5 A HA 0.201 4.521 4.320 0.000 0.000 0.216 5 A C 2.496 180.170 177.584 0.151 0.000 1.181 5 A CA 1.942 54.034 52.037 0.092 0.000 0.620 5 A CB -0.972 18.050 19.000 0.038 0.000 0.819 5 A HN 1.024 nan 8.150 nan 0.000 0.442 6 A N -0.244 122.638 122.820 0.104 0.000 1.933 6 A HA -0.159 4.161 4.320 0.000 0.000 0.218 6 A C 2.132 179.773 177.584 0.094 0.000 1.175 6 A CA 1.958 54.049 52.037 0.091 0.000 0.628 6 A CB -0.434 18.600 19.000 0.057 0.000 0.814 6 A HN 0.547 nan 8.150 nan 0.000 0.444 7 K N -1.490 118.970 120.400 0.099 0.000 2.097 7 K HA -0.148 4.172 4.320 0.000 0.000 0.206 7 K C 1.789 178.442 176.600 0.089 0.000 1.049 7 K CA 1.537 57.868 56.287 0.073 0.000 0.933 7 K CB -0.315 32.232 32.500 0.077 0.000 0.717 7 K HN 0.431 nan 8.250 nan 0.000 0.442 8 F N 2.188 122.173 119.950 0.058 0.000 2.102 8 F HA -0.168 4.359 4.527 0.000 0.000 0.298 8 F C 1.828 177.681 175.800 0.089 0.000 1.105 8 F CA 1.720 59.798 58.000 0.130 0.000 1.239 8 F CB 0.007 39.089 39.000 0.137 0.000 0.991 8 F HN 0.115 nan 8.300 nan 0.000 0.474 9 E N -0.030 120.286 120.200 0.193 0.000 2.077 9 E HA -0.271 4.079 4.350 0.000 0.000 0.193 9 E C 2.324 178.902 176.600 -0.037 0.000 0.989 9 E CA 1.274 57.725 56.400 0.085 0.000 0.800 9 E CB -0.323 29.462 29.700 0.141 0.000 0.746 9 E HN 0.411 nan 8.360 nan 0.000 0.452 10 R N 1.002 121.480 120.500 -0.037 0.000 2.081 10 R HA -0.167 4.173 4.340 0.000 0.000 0.235 10 R C 2.139 178.355 176.300 -0.139 0.000 1.131 10 R CA 1.561 57.628 56.100 -0.056 0.000 0.960 10 R CB 0.067 30.344 30.300 -0.039 0.000 0.856 10 R HN 0.199 nan 8.270 nan 0.000 0.436 11 Q N -1.442 118.157 119.800 -0.335 0.000 2.187 11 Q HA -0.074 4.266 4.340 0.000 0.000 0.199 11 Q C 1.006 176.342 176.000 -1.107 0.000 0.957 11 Q CA 0.881 56.264 55.803 -0.701 0.000 0.857 11 Q CB 0.397 28.576 28.738 -0.931 0.000 0.929 11 Q HN 0.609 nan 8.270 nan 0.000 0.453 12 H N -1.997 116.718 119.070 -0.591 0.000 3.241 12 H HA 0.251 4.807 4.556 0.000 0.000 0.260 12 H C 0.148 175.264 175.328 -0.354 0.000 1.084 12 H CA -0.028 55.586 56.048 -0.723 0.000 1.203 12 H CB 0.884 30.018 29.762 -1.048 0.000 1.524 12 H HN 0.097 nan 8.280 nan 0.000 0.521 13 M N 1.451 120.998 119.600 -0.090 0.000 2.209 13 M HA 0.213 4.693 4.480 0.000 0.000 0.355 13 M C -0.498 175.878 176.300 0.126 0.000 1.171 13 M CA -0.084 55.240 55.300 0.041 0.000 1.069 13 M CB 1.471 34.108 32.600 0.063 0.000 1.622 13 M HN 0.005 nan 8.290 nan 0.000 0.459 14 D N 0.767 121.243 120.400 0.127 0.000 2.823 14 D HA 0.270 4.910 4.640 0.000 0.000 0.255 14 D C 0.151 176.567 176.300 0.194 0.000 1.257 14 D CA 0.016 54.107 54.000 0.152 0.000 0.803 14 D CB 0.678 41.593 40.800 0.191 0.000 1.384 14 D HN 0.426 nan 8.370 nan 0.000 0.541 15 S N -0.752 115.025 115.700 0.128 0.000 2.447 15 S HA -0.079 4.391 4.470 0.000 0.000 0.233 15 S C 1.764 176.421 174.600 0.096 0.000 1.006 15 S CA 0.634 58.904 58.200 0.117 0.000 0.957 15 S CB 0.200 63.450 63.200 0.084 0.000 0.773 15 S HN 0.376 nan 8.310 nan 0.000 0.507 16 S N 1.365 117.113 115.700 0.081 0.000 2.326 16 S HA 0.011 4.481 4.470 0.000 0.000 0.211 16 S C 1.305 175.923 174.600 0.030 0.000 1.031 16 S CA 0.758 58.985 58.200 0.045 0.000 0.985 16 S CB -0.470 62.748 63.200 0.030 0.000 0.961 16 S HN 0.493 nan 8.310 nan 0.000 0.436 23 S N 0.059 115.788 115.700 0.049 0.000 2.561 23 S HA 0.085 4.555 4.470 0.000 0.000 0.225 23 S C 0.900 175.550 174.600 0.083 0.000 0.977 23 S CA 1.208 59.445 58.200 0.061 0.000 0.926 23 S CB -0.741 62.483 63.200 0.040 0.000 0.769 23 S HN 0.689 nan 8.310 nan 0.000 0.533 24 N N -0.010 118.740 118.700 0.084 0.000 2.205 24 N HA 0.175 4.915 4.740 0.000 0.000 0.201 24 N C 0.812 176.368 175.510 0.077 0.000 1.128 24 N CA -0.383 52.710 53.050 0.071 0.000 0.867 24 N CB -0.343 38.166 38.487 0.037 0.000 0.996 24 N HN 0.466 nan 8.380 nan 0.000 0.503 25 Y N 0.502 120.787 120.300 -0.024 0.000 2.040 25 Y HA -0.375 4.175 4.550 0.000 0.000 0.275 25 Y C 2.119 177.971 175.900 -0.079 0.000 1.171 25 Y CA 2.094 60.155 58.100 -0.064 0.000 1.123 25 Y CB -0.613 37.807 38.460 -0.067 0.000 0.963 25 Y HN 0.148 nan 8.280 nan 0.000 0.493 26 c N 0.961 119.607 118.600 0.076 0.000 2.425 26 c HA -0.187 4.383 4.570 0.000 0.000 0.277 26 c C 2.500 176.537 174.090 -0.088 0.000 1.280 26 c CA 1.257 57.564 56.329 -0.037 0.000 1.744 26 c CB -1.428 41.171 42.510 0.149 0.000 1.989 26 c HN 0.652 nan 8.230 nan 0.000 0.491 27 N N 0.756 119.486 118.700 0.050 0.000 2.149 27 N HA -0.143 4.597 4.740 0.000 0.000 0.188 27 N C 1.799 177.300 175.510 -0.016 0.000 1.019 27 N CA 1.387 54.498 53.050 0.102 0.000 0.857 27 N CB -0.450 38.095 38.487 0.097 0.000 0.997 27 N HN 0.689 nan 8.380 nan 0.000 0.426 28 Q N -0.442 119.291 119.800 -0.111 0.000 2.062 28 Q HA 0.117 4.457 4.340 0.000 0.000 0.196 28 Q C 1.979 177.829 176.000 -0.250 0.000 0.967 28 Q CA 0.702 56.411 55.803 -0.157 0.000 0.832 28 Q CB -0.005 28.635 28.738 -0.163 0.000 0.899 28 Q HN 0.240 nan 8.270 nan 0.000 0.442 29 M N 0.141 119.468 119.600 -0.454 0.000 2.117 29 M HA -0.102 4.378 4.480 0.000 0.000 0.262 29 M C 2.095 178.219 176.300 -0.294 0.000 1.065 29 M CA 1.352 56.302 55.300 -0.583 0.000 1.114 29 M CB -0.636 31.206 32.600 -1.264 0.000 1.361 29 M HN 0.302 nan 8.290 nan 0.000 0.408 30 M N -0.372 119.095 119.600 -0.222 0.000 2.213 30 M HA -0.178 4.302 4.480 0.000 0.000 0.263 30 M C 2.032 178.289 176.300 -0.072 0.000 1.062 30 M CA 1.421 56.630 55.300 -0.152 0.000 1.105 30 M CB -1.183 31.153 32.600 -0.440 0.000 1.385 30 M HN 0.291 nan 8.290 nan 0.000 0.417 31 K N -0.198 120.163 120.400 -0.064 0.000 2.067 31 K HA -0.026 4.294 4.320 0.000 0.000 0.203 31 K C 2.095 178.669 176.600 -0.044 0.000 1.048 31 K CA 1.214 57.486 56.287 -0.024 0.000 0.954 31 K CB 0.230 32.721 32.500 -0.016 0.000 0.737 31 K HN 0.108 nan 8.250 nan 0.000 0.444 32 S N 1.016 116.665 115.700 -0.085 0.000 2.370 32 S HA -0.064 4.406 4.470 0.000 0.000 0.226 32 S C 1.537 176.100 174.600 -0.062 0.000 1.033 32 S CA 1.046 59.195 58.200 -0.085 0.000 1.011 32 S CB -0.135 62.985 63.200 -0.132 0.000 0.852 32 S HN 0.277 nan 8.310 nan 0.000 0.457 33 R N 1.696 122.161 120.500 -0.058 0.000 2.325 33 R HA 0.221 4.561 4.340 0.000 0.000 0.214 33 R C -0.014 176.270 176.300 -0.026 0.000 0.961 33 R CA -0.101 55.983 56.100 -0.028 0.000 1.086 33 R CB -1.076 29.238 30.300 0.023 0.000 1.037 33 R HN 0.384 nan 8.270 nan 0.000 0.493 34 N N 0.807 119.496 118.700 -0.020 0.000 2.735 34 N HA -0.181 4.559 4.740 0.000 0.000 0.248 34 N C 0.223 175.731 175.510 -0.004 0.000 1.083 34 N CA 0.538 53.586 53.050 -0.004 0.000 0.703 34 N CB -1.221 37.264 38.487 -0.003 0.000 1.005 34 N HN 0.301 nan 8.380 nan 0.000 0.550 35 L N -0.481 120.735 121.223 -0.012 0.000 2.592 35 L HA 0.082 4.422 4.340 0.000 0.000 0.227 35 L C 1.454 178.349 176.870 0.041 0.000 1.127 35 L CA 1.056 55.883 54.840 -0.022 0.000 0.884 35 L CB 0.051 42.060 42.059 -0.084 0.000 1.065 35 L HN 0.233 nan 8.230 nan 0.000 0.457 36 T N -5.214 109.391 114.554 0.085 0.000 3.339 36 T HA 0.118 4.468 4.350 0.000 0.000 0.292 36 T C 1.074 175.909 174.700 0.226 0.000 1.012 36 T CA -0.476 61.733 62.100 0.181 0.000 0.937 36 T CB 0.508 69.512 68.868 0.226 0.000 1.164 36 T HN 0.065 nan 8.240 nan 0.000 0.509 37 K N 1.390 121.877 120.400 0.144 0.000 1.991 37 K HA -0.062 4.258 4.320 0.000 0.000 0.207 37 K C 1.082 177.802 176.600 0.200 0.000 1.045 37 K CA 1.651 58.028 56.287 0.150 0.000 0.937 37 K CB 0.047 32.591 32.500 0.073 0.000 0.720 37 K HN 0.137 nan 8.250 nan 0.000 0.438 38 D N 0.080 120.519 120.400 0.065 0.000 2.216 38 D HA -0.005 4.635 4.640 0.000 0.000 0.208 38 D C 0.561 176.622 176.300 -0.399 0.000 0.960 38 D CA 0.710 54.678 54.000 -0.055 0.000 0.861 38 D CB 0.337 41.102 40.800 -0.058 0.000 0.985 38 D HN 0.352 nan 8.370 nan 0.000 0.493 39 R N -1.542 118.756 120.500 -0.337 0.000 2.762 39 R HA 0.486 4.826 4.340 0.000 0.000 0.271 39 R C -1.412 174.838 176.300 -0.084 0.000 1.038 39 R CA -0.781 54.999 56.100 -0.534 0.000 0.906 39 R CB 0.480 30.576 30.300 -0.340 0.000 1.259 39 R HN -0.161 nan 8.270 nan 0.000 0.457 40 c N 1.793 120.396 118.600 0.005 0.000 2.322 40 c HA 0.298 4.868 4.570 0.000 0.000 0.343 40 c C 0.407 174.585 174.090 0.146 0.000 1.190 40 c CA -0.408 56.019 56.329 0.164 0.000 1.704 40 c CB -0.473 42.108 42.510 0.119 0.000 2.293 40 c HN 0.666 nan 8.230 nan 0.000 0.523 41 K N 4.721 125.233 120.400 0.186 0.000 2.419 41 K HA 0.031 4.351 4.320 0.000 0.000 0.282 41 K C -1.480 175.251 176.600 0.217 0.000 1.056 41 K CA -0.690 55.675 56.287 0.130 0.000 1.035 41 K CB 0.653 33.186 32.500 0.055 0.000 0.921 41 K HN 0.340 nan 8.250 nan 0.000 0.472 42 P HA -0.248 nan 4.420 nan 0.000 0.216 42 P C -0.232 177.181 177.300 0.188 0.000 1.167 42 P CA 1.270 64.448 63.100 0.130 0.000 0.914 42 P CB 0.053 31.796 31.700 0.073 0.000 0.793 43 V N -5.695 114.295 119.914 0.127 0.000 3.114 43 V HA 0.792 4.912 4.120 0.000 0.000 0.308 43 V C -1.052 175.039 176.094 -0.006 0.000 1.168 43 V CA -1.053 61.302 62.300 0.092 0.000 1.015 43 V CB 2.177 34.042 31.823 0.070 0.000 1.050 43 V HN -0.010 nan 8.190 nan 0.000 0.433 44 N N -0.149 118.500 118.700 -0.085 0.000 2.859 44 N HA 0.742 5.482 4.740 0.000 0.000 0.250 44 N C -1.443 173.867 175.510 -0.333 0.000 1.341 44 N CA -0.119 52.783 53.050 -0.246 0.000 0.881 44 N CB 2.723 40.965 38.487 -0.409 0.000 1.516 44 N HN 1.018 nan 8.380 nan 0.000 0.503 45 T N 1.503 115.731 114.554 -0.543 0.000 2.886 45 T HA 0.552 4.902 4.350 0.000 0.000 0.292 45 T C -1.330 172.897 174.700 -0.789 0.000 1.012 45 T CA -0.247 61.477 62.100 -0.626 0.000 0.982 45 T CB 0.361 68.674 68.868 -0.925 0.000 1.018 45 T HN 0.258 nan 8.240 nan 0.000 0.451 46 F N 1.577 121.336 119.950 -0.319 0.000 2.469 46 F HA 0.609 5.136 4.527 0.000 0.000 0.332 46 F C 0.018 175.519 175.800 -0.498 0.000 1.103 46 F CA -0.986 56.823 58.000 -0.317 0.000 0.979 46 F CB 1.557 40.494 39.000 -0.106 0.000 1.137 46 F HN 0.186 nan 8.300 nan 0.000 0.463 47 V N 3.540 123.312 119.914 -0.237 0.000 2.398 47 V HA 0.208 4.328 4.120 0.000 0.000 0.286 47 V C 0.333 176.275 176.094 -0.253 0.000 1.026 47 V CA -0.717 61.441 62.300 -0.236 0.000 0.868 47 V CB 1.102 32.921 31.823 -0.007 0.000 0.982 47 V HN 0.736 nan 8.190 nan 0.000 0.443 48 H N 1.747 120.856 119.070 0.066 0.000 2.524 48 H HA 0.299 4.855 4.556 0.000 0.000 0.280 48 H C 0.483 175.836 175.328 0.042 0.000 1.018 48 H CA -0.150 55.923 56.048 0.042 0.000 1.165 48 H CB 0.464 30.224 29.762 -0.002 0.000 1.411 48 H HN 0.598 nan 8.280 nan 0.000 0.569 49 E N 1.231 121.499 120.200 0.113 0.000 2.312 49 E HA 0.146 4.496 4.350 0.000 0.000 0.259 49 E C 0.628 177.282 176.600 0.090 0.000 1.122 49 E CA -0.393 56.064 56.400 0.094 0.000 0.922 49 E CB 1.229 30.978 29.700 0.081 0.000 1.109 49 E HN 0.228 nan 8.360 nan 0.000 0.442 50 S N 0.117 115.862 115.700 0.076 0.000 2.584 50 S HA -0.006 4.464 4.470 0.000 0.000 0.270 50 S C 1.145 175.793 174.600 0.080 0.000 1.346 50 S CA -0.575 57.668 58.200 0.070 0.000 1.018 50 S CB 0.555 63.788 63.200 0.055 0.000 0.899 50 S HN 0.487 nan 8.310 nan 0.000 0.542 51 L N 2.210 123.480 121.223 0.079 0.000 2.083 51 L HA 0.043 4.383 4.340 0.000 0.000 0.209 51 L C 2.579 179.491 176.870 0.069 0.000 1.083 51 L CA 2.342 57.236 54.840 0.090 0.000 0.752 51 L CB -1.571 40.537 42.059 0.082 0.000 0.899 51 L HN 0.955 nan 8.230 nan 0.000 0.433 52 A N -0.769 122.083 122.820 0.053 0.000 1.877 52 A HA -0.232 4.088 4.320 0.000 0.000 0.216 52 A C 1.996 179.603 177.584 0.038 0.000 1.186 52 A CA 1.936 53.996 52.037 0.038 0.000 0.620 52 A CB -0.885 18.136 19.000 0.034 0.000 0.822 52 A HN 0.505 nan 8.150 nan 0.000 0.443 53 D N -0.461 119.967 120.400 0.048 0.000 2.117 53 D HA -0.094 4.546 4.640 0.000 0.000 0.197 53 D C 2.008 178.338 176.300 0.048 0.000 0.987 53 D CA 1.384 55.413 54.000 0.049 0.000 0.829 53 D CB -0.318 40.516 40.800 0.056 0.000 0.961 53 D HN 0.222 nan 8.370 nan 0.000 0.460 54 V N 0.516 120.471 119.914 0.068 0.000 2.379 54 V HA -0.204 3.916 4.120 0.000 0.000 0.245 54 V C 2.349 178.450 176.094 0.012 0.000 1.044 54 V CA 1.424 63.773 62.300 0.081 0.000 1.036 54 V CB -0.492 31.439 31.823 0.179 0.000 0.664 54 V HN 0.189 nan 8.190 nan 0.000 0.453 55 Q N -0.021 119.780 119.800 0.002 0.000 2.170 55 Q HA -0.145 4.195 4.340 0.000 0.000 0.203 55 Q C 2.346 178.302 176.000 -0.072 0.000 0.976 55 Q CA 1.569 57.337 55.803 -0.058 0.000 0.858 55 Q CB -0.389 28.331 28.738 -0.029 0.000 0.907 55 Q HN 0.674 nan 8.270 nan 0.000 0.433 56 A N 0.343 123.143 122.820 -0.032 0.000 2.070 56 A HA -0.109 4.211 4.320 0.000 0.000 0.220 56 A C 2.211 179.759 177.584 -0.061 0.000 1.159 56 A CA 0.939 52.960 52.037 -0.028 0.000 0.656 56 A CB -0.418 18.589 19.000 0.011 0.000 0.800 56 A HN 0.216 nan 8.150 nan 0.000 0.453 57 V N -0.917 118.951 119.914 -0.077 0.000 2.720 57 V HA -0.303 3.817 4.120 0.000 0.000 0.256 57 V C 2.319 178.295 176.094 -0.196 0.000 1.082 57 V CA 1.733 63.969 62.300 -0.106 0.000 1.101 57 V CB -1.259 30.520 31.823 -0.074 0.000 0.693 57 V HN 0.711 nan 8.190 nan 0.000 0.479 58 c N 0.849 119.271 118.600 -0.296 0.000 2.430 58 c HA -0.042 4.528 4.570 0.000 0.000 0.288 58 c C 2.408 176.110 174.090 -0.646 0.000 1.448 58 c CA 1.154 57.121 56.329 -0.603 0.000 1.784 58 c CB -1.479 40.754 42.510 -0.462 0.000 1.776 58 c HN 0.736 nan 8.230 nan 0.000 0.547 59 S N -1.529 114.002 115.700 -0.283 0.000 2.663 59 S HA 0.235 4.705 4.470 0.000 0.000 0.243 59 S C 0.276 174.873 174.600 -0.004 0.000 1.009 59 S CA -0.420 57.702 58.200 -0.130 0.000 0.988 59 S CB -0.000 63.175 63.200 -0.042 0.000 0.896 59 S HN 0.691 nan 8.310 nan 0.000 0.502 60 Q N 1.495 121.261 119.800 -0.056 0.000 3.028 60 Q HA 0.376 4.716 4.340 0.000 0.000 0.204 60 Q C -0.290 175.645 176.000 -0.109 0.000 1.155 60 Q CA -0.821 54.864 55.803 -0.196 0.000 0.447 60 Q CB 0.263 28.667 28.738 -0.558 0.000 5.412 60 Q HN 0.262 nan 8.270 nan 0.000 0.322 61 K N 2.398 122.525 120.400 -0.455 0.000 2.363 61 K HA 0.006 4.326 4.320 0.000 0.000 0.289 61 K C -0.511 176.058 176.600 -0.051 0.000 1.063 61 K CA 0.114 56.328 56.287 -0.122 0.000 0.967 61 K CB -0.053 32.363 32.500 -0.140 0.000 0.987 61 K HN 0.380 nan 8.250 nan 0.000 0.473 62 N N 3.908 122.589 118.700 -0.033 0.000 2.452 62 N HA 0.074 4.814 4.740 0.000 0.000 0.266 62 N C -0.718 174.645 175.510 -0.246 0.000 1.175 62 N CA -0.424 52.442 53.050 -0.307 0.000 0.945 62 N CB 0.650 39.030 38.487 -0.179 0.000 1.063 62 N HN 0.331 nan 8.380 nan 0.000 0.472 63 V N 0.570 120.292 119.914 -0.321 0.000 3.078 63 V HA 0.791 4.911 4.120 0.000 0.000 0.311 63 V C -0.116 175.858 176.094 -0.200 0.000 1.138 63 V CA -1.231 60.949 62.300 -0.200 0.000 1.007 63 V CB 1.056 32.785 31.823 -0.157 0.000 1.045 63 V HN 0.668 nan 8.190 nan 0.000 0.432 64 A N 1.152 123.893 122.820 -0.131 0.000 2.440 64 A HA 0.537 4.857 4.320 0.000 0.000 0.251 64 A C 0.458 177.985 177.584 -0.095 0.000 1.089 64 A CA -0.047 51.927 52.037 -0.105 0.000 0.779 64 A CB -0.241 18.717 19.000 -0.071 0.000 1.022 64 A HN 1.194 nan 8.150 nan 0.000 0.492 65 c N 1.735 120.286 118.600 -0.081 0.000 2.595 65 c HA 0.200 4.770 4.570 0.000 0.000 0.384 65 c C 2.040 176.112 174.090 -0.030 0.000 1.289 65 c CA -0.482 55.817 56.329 -0.050 0.000 2.372 65 c CB 0.373 42.861 42.510 -0.036 0.000 2.593 65 c HN 1.043 nan 8.230 nan 0.000 0.639 66 K N 1.646 122.043 120.400 -0.005 0.000 2.152 66 K HA -0.164 4.156 4.320 0.000 0.000 0.206 66 K C 1.544 178.142 176.600 -0.004 0.000 1.048 66 K CA 1.773 58.062 56.287 0.002 0.000 0.933 66 K CB -0.125 32.393 32.500 0.029 0.000 0.721 66 K HN 0.756 nan 8.250 nan 0.000 0.447 67 N N -0.517 118.176 118.700 -0.012 0.000 2.398 67 N HA -0.022 4.718 4.740 0.000 0.000 0.188 67 N C 1.007 176.501 175.510 -0.027 0.000 1.122 67 N CA 1.126 54.162 53.050 -0.023 0.000 0.866 67 N CB 0.713 39.175 38.487 -0.042 0.000 0.970 67 N HN 0.255 nan 8.380 nan 0.000 0.462 68 G N -0.578 108.205 108.800 -0.029 0.000 2.213 68 G HA2 -0.268 3.692 3.960 0.000 0.000 0.226 68 G HA3 -0.268 3.692 3.960 0.000 0.000 0.226 68 G C -0.144 174.735 174.900 -0.035 0.000 0.992 68 G CA 0.023 45.104 45.100 -0.030 0.000 0.632 68 G HN 0.479 nan 8.290 nan 0.000 0.511 69 Q N 0.283 120.059 119.800 -0.039 0.000 2.492 69 Q HA 0.459 4.799 4.340 0.000 0.000 0.238 69 Q C 1.643 177.613 176.000 -0.051 0.000 1.045 69 Q CA 0.779 56.559 55.803 -0.038 0.000 0.934 69 Q CB 0.602 29.317 28.738 -0.037 0.000 1.276 69 Q HN 0.471 nan 8.270 nan 0.000 0.521 70 T N -2.657 111.869 114.554 -0.046 0.000 3.105 70 T HA 0.021 4.371 4.350 0.000 0.000 0.253 70 T C 0.493 175.128 174.700 -0.110 0.000 1.047 70 T CA -0.233 61.821 62.100 -0.076 0.000 0.944 70 T CB -0.047 68.790 68.868 -0.053 0.000 1.016 70 T HN 0.610 nan 8.240 nan 0.000 0.544 71 N N 0.874 119.540 118.700 -0.057 0.000 2.466 71 N HA 0.146 4.886 4.740 0.000 0.000 0.251 71 N C -0.528 174.924 175.510 -0.097 0.000 1.164 71 N CA -0.438 52.617 53.050 0.008 0.000 0.888 71 N CB -0.821 37.762 38.487 0.161 0.000 1.177 71 N HN 0.286 nan 8.380 nan 0.000 0.498 72 c N 0.650 119.047 118.600 -0.338 0.000 2.391 72 c HA 0.590 5.160 4.570 0.000 0.000 0.339 72 c C -0.700 172.992 174.090 -0.663 0.000 1.205 72 c CA -0.452 55.698 56.329 -0.298 0.000 1.937 72 c CB -0.170 42.235 42.510 -0.175 0.000 2.341 72 c HN 0.432 nan 8.230 nan 0.000 0.516 73 Y N 0.862 121.087 120.300 -0.126 0.000 2.457 73 Y HA 0.502 5.052 4.550 0.000 0.000 0.343 73 Y C -0.035 175.756 175.900 -0.181 0.000 0.994 73 Y CA -0.499 57.516 58.100 -0.142 0.000 1.031 73 Y CB 1.151 39.530 38.460 -0.134 0.000 1.246 73 Y HN 0.605 nan 8.280 nan 0.000 0.449 74 Q N 1.986 121.735 119.800 -0.086 0.000 2.282 74 Q HA 0.514 4.854 4.340 0.000 0.000 0.260 74 Q C -0.583 175.313 176.000 -0.173 0.000 0.964 74 Q CA -0.877 54.852 55.803 -0.122 0.000 0.880 74 Q CB 1.341 30.000 28.738 -0.131 0.000 1.286 74 Q HN 0.818 nan 8.270 nan 0.000 0.445 75 S N 2.945 118.602 115.700 -0.071 0.000 2.549 75 S HA 0.056 4.526 4.470 0.000 0.000 0.283 75 S C 0.368 175.014 174.600 0.077 0.000 1.320 75 S CA -0.328 57.849 58.200 -0.038 0.000 1.058 75 S CB 0.359 63.593 63.200 0.057 0.000 0.882 75 S HN 0.665 nan 8.310 nan 0.000 0.498 76 Y N 2.242 122.632 120.300 0.150 0.000 2.293 76 Y HA 0.038 4.588 4.550 0.000 0.000 0.291 76 Y C 1.763 177.811 175.900 0.246 0.000 1.137 76 Y CA 0.757 58.946 58.100 0.148 0.000 1.202 76 Y CB -0.613 37.899 38.460 0.086 0.000 0.990 76 Y HN 0.869 nan 8.280 nan 0.000 0.537 77 S N -1.145 114.746 115.700 0.318 0.000 2.607 77 S HA 0.499 4.969 4.470 0.000 0.000 0.303 77 S C 0.032 174.564 174.600 -0.115 0.000 1.086 77 S CA -0.645 57.641 58.200 0.144 0.000 0.995 77 S CB 1.709 64.968 63.200 0.098 0.000 1.084 77 S HN 0.212 nan 8.310 nan 0.000 0.507 78 T N -0.075 114.266 114.554 -0.354 0.000 2.898 78 T HA 0.510 4.860 4.350 0.000 0.000 0.301 78 T C -0.054 174.562 174.700 -0.141 0.000 1.049 78 T CA -0.467 61.376 62.100 -0.428 0.000 1.095 78 T CB -0.172 68.495 68.868 -0.336 0.000 0.976 78 T HN 0.677 nan 8.240 nan 0.000 0.539 79 M N 1.794 121.346 119.600 -0.080 0.000 2.530 79 M HA 0.357 4.837 4.480 0.000 0.000 0.307 79 M C 0.115 176.429 176.300 0.024 0.000 1.161 79 M CA -0.883 54.418 55.300 0.001 0.000 0.903 79 M CB 2.586 35.210 32.600 0.040 0.000 1.711 79 M HN 0.761 nan 8.290 nan 0.000 0.451 80 S N 3.629 119.361 115.700 0.055 0.000 2.465 80 S HA 0.554 5.024 4.470 0.000 0.000 0.280 80 S C -0.619 174.055 174.600 0.123 0.000 1.232 80 S CA -0.531 57.730 58.200 0.102 0.000 1.066 80 S CB -0.409 62.870 63.200 0.132 0.000 0.929 80 S HN 0.547 nan 8.310 nan 0.000 0.494 81 I N 1.717 122.347 120.570 0.099 0.000 3.074 81 I HA 0.705 4.876 4.170 0.000 0.000 0.310 81 I C -0.810 175.345 176.117 0.064 0.000 1.153 81 I CA -0.828 60.459 61.300 -0.022 0.000 0.993 81 I CB 2.474 40.462 38.000 -0.019 0.000 1.237 81 I HN 0.302 nan 8.210 nan 0.000 0.443 82 T N 1.620 116.191 114.554 0.028 0.000 2.840 82 T HA 0.290 4.640 4.350 0.000 0.000 0.287 82 T C -1.205 173.558 174.700 0.106 0.000 0.991 82 T CA -0.325 61.849 62.100 0.123 0.000 0.964 82 T CB 1.187 70.164 68.868 0.180 0.000 0.954 82 T HN 0.632 nan 8.240 nan 0.000 0.438 83 D N 1.985 122.434 120.400 0.082 0.000 2.198 83 D HA 0.366 5.006 4.640 0.000 0.000 0.245 83 D C -0.656 175.713 176.300 0.114 0.000 1.079 83 D CA -0.326 53.708 54.000 0.056 0.000 0.854 83 D CB 1.092 41.919 40.800 0.045 0.000 1.148 83 D HN 0.494 nan 8.370 nan 0.000 0.456 84 c N 4.066 122.723 118.600 0.095 0.000 2.322 84 c HA 0.547 5.117 4.570 0.000 0.000 0.324 84 c C 0.302 174.501 174.090 0.182 0.000 1.284 84 c CA -0.767 55.644 56.329 0.137 0.000 1.606 84 c CB 0.444 42.972 42.510 0.029 0.000 2.251 84 c HN 0.564 nan 8.230 nan 0.000 0.502 85 R N 1.974 122.639 120.500 0.275 0.000 2.502 85 R HA 0.306 4.646 4.340 0.000 0.000 0.300 85 R C -0.400 176.047 176.300 0.245 0.000 0.984 85 R CA -0.287 55.958 56.100 0.242 0.000 0.882 85 R CB 1.050 31.429 30.300 0.131 0.000 1.180 85 R HN 0.898 nan 8.270 nan 0.000 0.444 86 E N 2.701 122.991 120.200 0.149 0.000 2.415 86 E HA -0.008 4.342 4.350 0.000 0.000 0.263 86 E C -0.194 176.340 176.600 -0.111 0.000 0.995 86 E CA 0.059 56.338 56.400 -0.201 0.000 0.915 86 E CB 0.763 30.332 29.700 -0.218 0.000 0.951 86 E HN 0.649 nan 8.360 nan 0.000 0.449 87 T N 0.942 115.404 114.554 -0.153 0.000 2.771 87 T HA 0.308 4.658 4.350 0.000 0.000 0.290 87 T C 1.182 175.841 174.700 -0.069 0.000 1.005 87 T CA -0.252 61.803 62.100 -0.075 0.000 0.944 87 T CB 1.234 70.065 68.868 -0.063 0.000 1.147 87 T HN 0.484 nan 8.240 nan 0.000 0.534 88 G N -0.051 108.725 108.800 -0.040 0.000 2.441 88 G HA2 -0.059 3.901 3.960 0.000 0.000 0.212 88 G HA3 -0.059 3.901 3.960 0.000 0.000 0.212 88 G C 1.807 176.687 174.900 -0.034 0.000 1.164 88 G CA 0.619 45.701 45.100 -0.031 0.000 0.811 88 G HN 0.905 nan 8.290 nan 0.000 0.535 89 S N 0.274 115.953 115.700 -0.034 0.000 2.469 89 S HA 0.030 4.500 4.470 0.000 0.000 0.238 89 S C 1.478 176.053 174.600 -0.042 0.000 0.998 89 S CA 0.783 58.965 58.200 -0.031 0.000 0.957 89 S CB -0.373 62.812 63.200 -0.025 0.000 0.764 89 S HN 0.246 nan 8.310 nan 0.000 0.514 90 S N 2.308 117.966 115.700 -0.070 0.000 2.546 90 S HA 0.225 4.695 4.470 0.000 0.000 0.290 90 S C -0.619 173.951 174.600 -0.051 0.000 1.262 90 S CA -0.144 57.999 58.200 -0.095 0.000 1.083 90 S CB -0.180 62.904 63.200 -0.194 0.000 0.859 90 S HN 0.318 nan 8.310 nan 0.000 0.495 91 K N 4.659 125.044 120.400 -0.024 0.000 2.601 91 K HA 0.111 4.432 4.320 0.000 0.000 0.249 91 K C -0.981 175.651 176.600 0.052 0.000 0.966 91 K CA -0.555 55.744 56.287 0.020 0.000 0.827 91 K CB 1.177 33.682 32.500 0.009 0.000 1.178 91 K HN 0.771 nan 8.250 nan 0.000 0.437 92 Y N 5.379 125.662 120.300 -0.027 0.000 2.805 92 Y HA -0.026 4.524 4.550 0.000 0.000 0.337 92 Y C -0.809 175.087 175.900 -0.007 0.000 1.252 92 Y CA -0.446 57.647 58.100 -0.011 0.000 1.515 92 Y CB 0.671 39.130 38.460 -0.002 0.000 1.305 92 Y HN 0.471 nan 8.280 nan 0.000 0.600 93 P HA 0.024 nan 4.420 nan 0.000 0.249 93 P C -0.982 176.146 177.300 -0.287 0.000 1.241 93 P CA 0.502 63.060 63.100 -0.904 0.000 0.781 93 P CB 0.016 31.213 31.700 -0.837 0.000 1.088 94 N N 0.241 118.855 118.700 -0.143 0.000 3.229 94 N HA 0.131 4.871 4.740 0.000 0.000 0.275 94 N C -0.555 174.939 175.510 -0.027 0.000 1.225 94 N CA -0.257 52.754 53.050 -0.064 0.000 1.119 94 N CB -0.256 38.197 38.487 -0.057 0.000 1.392 94 N HN 0.110 nan 8.380 nan 0.000 0.520 95 c N 1.512 120.120 118.600 0.014 0.000 2.566 95 c HA 0.594 5.165 4.570 0.000 0.000 0.393 95 c C 1.101 175.125 174.090 -0.111 0.000 1.309 95 c CA -1.113 55.193 56.329 -0.038 0.000 1.801 95 c CB -1.386 41.200 42.510 0.126 0.000 2.493 95 c HN 0.572 nan 8.230 nan 0.000 0.575 96 A N 3.804 126.461 122.820 -0.271 0.000 2.317 96 A HA 0.802 5.122 4.320 0.000 0.000 0.327 96 A C -1.100 176.239 177.584 -0.408 0.000 1.178 96 A CA -0.297 51.626 52.037 -0.191 0.000 0.817 96 A CB 0.470 19.407 19.000 -0.106 0.000 1.189 96 A HN 0.830 nan 8.150 nan 0.000 0.489 97 Y N 0.450 120.771 120.300 0.036 0.000 2.536 97 Y HA 0.508 5.058 4.550 0.000 0.000 0.347 97 Y C 0.249 176.181 175.900 0.053 0.000 1.000 97 Y CA -0.663 57.466 58.100 0.048 0.000 1.051 97 Y CB 2.274 40.771 38.460 0.061 0.000 1.259 97 Y HN 0.668 nan 8.280 nan 0.000 0.468 98 K N 1.572 122.107 120.400 0.225 0.000 2.240 98 K HA 0.409 4.729 4.320 0.000 0.000 0.271 98 K C -1.065 175.637 176.600 0.170 0.000 1.018 98 K CA -0.305 56.072 56.287 0.150 0.000 0.874 98 K CB 0.725 33.286 32.500 0.102 0.000 1.098 98 K HN 0.691 nan 8.250 nan 0.000 0.458 99 T N 3.146 117.789 114.554 0.150 0.000 2.771 99 T HA 0.227 4.577 4.350 0.000 0.000 0.291 99 T C -0.717 174.039 174.700 0.093 0.000 0.954 99 T CA -0.206 61.985 62.100 0.151 0.000 1.045 99 T CB 1.186 70.156 68.868 0.169 0.000 0.917 99 T HN 0.509 nan 8.240 nan 0.000 0.484 100 T N 3.672 118.277 114.554 0.085 0.000 2.890 100 T HA 0.346 4.696 4.350 0.000 0.000 0.295 100 T C -0.488 174.235 174.700 0.037 0.000 0.993 100 T CA -0.761 61.371 62.100 0.052 0.000 0.979 100 T CB 1.694 70.596 68.868 0.056 0.000 0.967 100 T HN 0.451 nan 8.240 nan 0.000 0.441 101 Q N 2.338 122.144 119.800 0.009 0.000 2.259 101 Q HA 0.761 5.101 4.340 0.000 0.000 0.249 101 Q C -0.845 175.165 176.000 0.017 0.000 0.914 101 Q CA -0.238 55.566 55.803 0.001 0.000 0.904 101 Q CB 0.958 29.669 28.738 -0.044 0.000 1.213 101 Q HN 0.927 nan 8.270 nan 0.000 0.428 102 A N 3.697 126.536 122.820 0.032 0.000 2.586 102 A HA 0.628 4.948 4.320 0.000 0.000 0.290 102 A C -1.623 175.980 177.584 0.032 0.000 1.086 102 A CA -0.919 51.136 52.037 0.030 0.000 0.665 102 A CB 1.410 20.431 19.000 0.036 0.000 1.279 102 A HN 0.782 nan 8.150 nan 0.000 0.423 103 N N 1.233 119.943 118.700 0.018 0.000 2.573 103 N HA 0.422 5.162 4.740 0.000 0.000 0.262 103 N C -1.322 174.175 175.510 -0.021 0.000 1.029 103 N CA -0.225 52.825 53.050 -0.001 0.000 0.882 103 N CB 1.569 40.049 38.487 -0.012 0.000 1.204 103 N HN 0.580 nan 8.380 nan 0.000 0.519 104 K N 0.409 120.797 120.400 -0.021 0.000 2.466 104 K HA 0.420 4.740 4.320 0.000 0.000 0.260 104 K C -0.701 175.860 176.600 -0.065 0.000 1.011 104 K CA -0.795 55.479 56.287 -0.022 0.000 0.871 104 K CB 2.057 34.596 32.500 0.064 0.000 1.404 104 K HN 0.349 nan 8.250 nan 0.000 0.450 105 H N 1.301 120.393 119.070 0.038 0.000 2.652 105 H HA 0.224 4.780 4.556 0.000 0.000 0.349 105 H C 0.039 175.367 175.328 0.001 0.000 1.099 105 H CA 0.010 56.069 56.048 0.019 0.000 1.417 105 H CB 0.729 30.494 29.762 0.005 0.000 1.457 105 H HN 0.474 nan 8.280 nan 0.000 0.568 106 I N 0.058 120.677 120.570 0.081 0.000 2.607 106 I HA 0.519 4.689 4.170 0.000 0.000 0.305 106 I C -0.551 175.455 176.117 -0.184 0.000 0.995 106 I CA -0.913 60.354 61.300 -0.056 0.000 1.148 106 I CB 1.680 39.701 38.000 0.034 0.000 1.323 106 I HN 0.326 nan 8.210 nan 0.000 0.461 107 I N 5.887 126.209 120.570 -0.413 0.000 2.447 107 I HA 0.489 4.659 4.170 0.000 0.000 0.287 107 I C -0.518 175.305 176.117 -0.490 0.000 1.023 107 I CA -0.908 60.188 61.300 -0.340 0.000 1.083 107 I CB 1.937 39.783 38.000 -0.258 0.000 1.245 107 I HN 0.577 nan 8.210 nan 0.000 0.434 108 V N 2.730 122.470 119.914 -0.290 0.000 2.914 108 V HA 0.934 5.055 4.120 0.000 0.000 0.314 108 V C -0.149 175.886 176.094 -0.098 0.000 1.084 108 V CA -0.707 61.442 62.300 -0.251 0.000 0.963 108 V CB 1.768 33.452 31.823 -0.231 0.000 1.025 108 V HN 0.733 nan 8.190 nan 0.000 0.432 109 A N 2.039 124.833 122.820 -0.044 0.000 2.301 109 A HA 0.785 5.105 4.320 0.000 0.000 0.312 109 A C -0.110 177.403 177.584 -0.119 0.000 1.182 109 A CA -0.337 51.706 52.037 0.010 0.000 0.826 109 A CB 0.506 19.566 19.000 0.099 0.000 1.134 109 A HN 1.187 nan 8.150 nan 0.000 0.501 110 c N 1.331 119.826 118.600 -0.176 0.000 2.493 110 c HA 0.871 5.441 4.570 0.000 0.000 0.326 110 c C 0.115 173.855 174.090 -0.582 0.000 1.200 110 c CA -0.477 55.514 56.329 -0.563 0.000 1.739 110 c CB 0.971 42.842 42.510 -1.065 0.000 2.300 110 c HN 0.974 nan 8.230 nan 0.000 0.500 111 E N -0.057 119.846 120.200 -0.495 0.000 2.423 111 E HA 0.589 4.939 4.350 0.000 0.000 0.280 111 E C -0.271 176.337 176.600 0.013 0.000 1.030 111 E CA -0.254 56.085 56.400 -0.101 0.000 0.812 111 E CB 2.211 31.898 29.700 -0.022 0.000 1.313 111 E HN 1.301 nan 8.360 nan 0.000 0.456 112 G N 1.453 110.347 108.800 0.156 0.000 2.728 112 G HA2 -0.176 3.785 3.960 0.000 0.000 0.294 112 G HA3 -0.176 3.785 3.960 0.000 0.000 0.294 112 G C -0.952 174.042 174.900 0.157 0.000 1.342 112 G CA -0.283 44.889 45.100 0.119 0.000 0.866 112 G HN 0.510 nan 8.290 nan 0.000 0.534 113 N N 1.146 119.897 118.700 0.084 0.000 2.549 113 N HA 0.576 5.316 4.740 0.000 0.000 0.281 113 N C -1.535 173.999 175.510 0.041 0.000 1.084 113 N CA -0.905 52.183 53.050 0.063 0.000 0.862 113 N CB 1.130 39.638 38.487 0.036 0.000 1.333 113 N HN 0.754 nan 8.380 nan 0.000 0.523 114 P HA 0.069 nan 4.420 nan 0.000 0.269 114 P C -0.871 176.484 177.300 0.092 0.000 1.209 114 P CA -0.106 63.026 63.100 0.054 0.000 0.776 114 P CB 0.502 32.219 31.700 0.029 0.000 0.876 115 Y N 3.053 123.317 120.300 -0.061 0.000 2.624 115 Y HA 0.287 4.837 4.550 0.000 0.000 0.354 115 Y C 0.306 176.136 175.900 -0.117 0.000 1.051 115 Y CA -0.279 57.769 58.100 -0.086 0.000 1.377 115 Y CB -0.301 38.095 38.460 -0.107 0.000 1.168 115 Y HN 0.242 nan 8.280 nan 0.000 0.525 116 V N 4.078 123.844 119.914 -0.248 0.000 3.102 116 V HA 0.731 4.851 4.120 0.000 0.000 0.312 116 V C -2.931 172.912 176.094 -0.418 0.000 1.135 116 V CA -3.412 58.718 62.300 -0.282 0.000 1.022 116 V CB 2.014 33.748 31.823 -0.150 0.000 1.056 116 V HN 0.450 nan 8.190 nan 0.000 0.436 117 P HA 0.278 nan 4.420 nan 0.000 0.271 117 P C 0.411 177.281 177.300 -0.718 0.000 1.226 117 P CA 0.268 62.893 63.100 -0.791 0.000 0.765 117 P CB 0.974 31.883 31.700 -1.318 0.000 0.835 118 V N 0.060 119.736 119.914 -0.396 0.000 3.398 118 V HA 0.401 4.522 4.120 0.000 0.000 0.298 118 V C -0.129 176.113 176.094 0.247 0.000 1.496 118 V CA 0.196 62.472 62.300 -0.040 0.000 1.044 118 V CB -0.733 31.082 31.823 -0.014 0.000 0.880 118 V HN 0.557 nan 8.190 nan 0.000 0.443 119 H N -0.164 118.964 119.070 0.096 0.000 3.087 119 H HA 0.532 5.088 4.556 0.000 0.000 0.348 119 H C -2.005 173.464 175.328 0.234 0.000 1.092 119 H CA -0.805 55.387 56.048 0.240 0.000 1.285 119 H CB 1.745 31.558 29.762 0.085 0.000 1.875 119 H HN 0.162 nan 8.280 nan 0.000 0.512 120 F N 4.747 124.408 119.950 -0.483 0.000 2.390 120 F HA 0.215 4.743 4.527 0.000 0.000 0.361 120 F C 0.555 175.874 175.800 -0.801 0.000 1.124 120 F CA -0.096 57.554 58.000 -0.584 0.000 1.149 120 F CB 0.852 39.193 39.000 -1.098 0.000 1.160 120 F HN 0.777 nan 8.300 nan 0.000 0.501 121 D N 3.570 123.518 120.400 -0.754 0.000 2.201 121 D HA 0.344 4.984 4.640 0.000 0.000 0.209 121 D C -0.118 176.032 176.300 -0.250 0.000 0.961 121 D CA 1.202 54.971 54.000 -0.384 0.000 0.861 121 D CB 0.453 41.161 40.800 -0.152 0.000 0.997 121 D HN 0.594 nan 8.370 nan 0.000 0.486 122 A N -1.220 121.330 122.820 -0.450 0.000 2.515 122 A HA 0.571 4.891 4.320 0.000 0.000 0.292 122 A C -1.502 175.969 177.584 -0.188 0.000 1.065 122 A CA -0.275 51.662 52.037 -0.167 0.000 0.641 122 A CB 0.745 19.694 19.000 -0.085 0.000 1.306 122 A HN 0.170 nan 8.150 nan 0.000 0.441 123 S N -0.337 115.393 115.700 0.050 0.000 2.557 123 S HA 0.816 5.286 4.470 0.000 0.000 0.291 123 S C -0.252 174.392 174.600 0.072 0.000 1.116 123 S CA 0.032 58.294 58.200 0.102 0.000 0.992 123 S CB 0.799 64.130 63.200 0.219 0.000 1.028 123 S HN 2.251 nan 8.310 nan 0.000 0.484 124 V N 0.000 119.963 119.914 0.082 0.000 2.409 124 V HA 0.000 4.120 4.120 0.000 0.000 0.244 124 V CA 0.000 62.350 62.300 0.083 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