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 3euz_1_B 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 0.000 176.613 176.600 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 0.017 0.000 1.064 2 E N 2.943 123.157 120.200 0.023 0.000 2.480 2 E HA -0.003 4.347 4.350 0.001 0.000 0.258 2 E C -0.137 176.485 176.600 0.036 0.000 0.984 2 E CA 0.194 56.611 56.400 0.029 0.000 0.930 2 E CB 0.613 30.330 29.700 0.028 0.000 0.936 2 E HN 0.550 nan 8.360 nan 0.000 0.466 3 T N 1.523 116.101 114.554 0.040 0.000 2.860 3 T HA 0.260 4.610 4.350 0.001 0.000 0.299 3 T C 1.222 175.959 174.700 0.062 0.000 1.045 3 T CA -0.174 61.952 62.100 0.044 0.000 1.071 3 T CB 1.530 70.422 68.868 0.041 0.000 0.985 3 T HN 0.513 nan 8.240 nan 0.000 0.537 4 A N 1.675 124.533 122.820 0.063 0.000 1.933 4 A HA 0.178 4.498 4.320 0.001 0.000 0.218 4 A C 2.663 180.320 177.584 0.122 0.000 1.175 4 A CA 1.752 53.842 52.037 0.089 0.000 0.628 4 A CB -1.505 17.536 19.000 0.069 0.000 0.814 4 A HN 1.259 nan 8.150 nan 0.000 0.444 5 A N -0.183 122.688 122.820 0.084 0.000 1.902 5 A HA 0.178 4.498 4.320 0.001 0.000 0.217 5 A C 2.486 180.162 177.584 0.155 0.000 1.181 5 A CA 2.016 54.109 52.037 0.094 0.000 0.623 5 A CB -0.937 18.087 19.000 0.039 0.000 0.818 5 A HN 1.028 nan 8.150 nan 0.000 0.443 6 A N -0.306 122.580 122.820 0.110 0.000 1.930 6 A HA -0.126 4.194 4.320 0.001 0.000 0.217 6 A C 2.121 179.768 177.584 0.106 0.000 1.175 6 A CA 1.883 53.979 52.037 0.099 0.000 0.627 6 A CB -0.418 18.620 19.000 0.063 0.000 0.815 6 A HN 0.546 nan 8.150 nan 0.000 0.443 7 K N -1.424 119.043 120.400 0.111 0.000 2.097 7 K HA -0.155 4.165 4.320 0.001 0.000 0.206 7 K C 1.768 178.435 176.600 0.112 0.000 1.049 7 K CA 1.573 57.913 56.287 0.089 0.000 0.933 7 K CB -0.322 32.234 32.500 0.093 0.000 0.717 7 K HN 0.421 nan 8.250 nan 0.000 0.442 8 F N 2.161 122.159 119.950 0.080 0.000 2.102 8 F HA -0.156 4.371 4.527 0.001 0.000 0.298 8 F C 1.842 177.712 175.800 0.116 0.000 1.105 8 F CA 1.675 59.771 58.000 0.160 0.000 1.239 8 F CB 0.017 39.108 39.000 0.150 0.000 0.991 8 F HN 0.111 nan 8.300 nan 0.000 0.474 9 E N -0.050 120.279 120.200 0.215 0.000 2.077 9 E HA -0.259 4.092 4.350 0.001 0.000 0.193 9 E C 2.327 178.918 176.600 -0.015 0.000 0.989 9 E CA 1.171 57.633 56.400 0.103 0.000 0.800 9 E CB -0.306 29.484 29.700 0.150 0.000 0.746 9 E HN 0.420 nan 8.360 nan 0.000 0.452 10 R N 1.037 121.526 120.500 -0.020 0.000 2.066 10 R HA -0.153 4.188 4.340 0.001 0.000 0.232 10 R C 2.145 178.379 176.300 -0.110 0.000 1.131 10 R CA 1.510 57.585 56.100 -0.041 0.000 0.955 10 R CB 0.075 30.359 30.300 -0.028 0.000 0.851 10 R HN 0.175 nan 8.270 nan 0.000 0.432 11 Q N -1.462 118.157 119.800 -0.302 0.000 2.269 11 Q HA -0.070 4.271 4.340 0.001 0.000 0.201 11 Q C 0.958 176.323 176.000 -1.058 0.000 0.946 11 Q CA 0.834 56.242 55.803 -0.658 0.000 0.877 11 Q CB 0.438 28.626 28.738 -0.917 0.000 0.963 11 Q HN 0.602 nan 8.270 nan 0.000 0.472 12 H N -2.027 116.745 119.070 -0.497 0.000 3.440 12 H HA 0.245 4.801 4.556 0.001 0.000 0.259 12 H C 0.124 175.283 175.328 -0.282 0.000 1.120 12 H CA -0.026 55.636 56.048 -0.642 0.000 1.191 12 H CB 0.903 30.028 29.762 -1.062 0.000 1.537 12 H HN 0.089 nan 8.280 nan 0.000 0.547 13 M N 1.594 121.162 119.600 -0.053 0.000 2.157 13 M HA 0.214 4.695 4.480 0.001 0.000 0.354 13 M C -0.565 175.807 176.300 0.119 0.000 1.170 13 M CA -0.126 55.208 55.300 0.056 0.000 1.060 13 M CB 1.338 33.983 32.600 0.075 0.000 1.615 13 M HN 0.007 nan 8.290 nan 0.000 0.460 14 D N 0.963 121.444 120.400 0.135 0.000 2.823 14 D HA 0.295 4.936 4.640 0.001 0.000 0.255 14 D C 0.250 176.677 176.300 0.211 0.000 1.257 14 D CA 0.022 54.109 54.000 0.144 0.000 0.803 14 D CB 0.777 41.662 40.800 0.142 0.000 1.384 14 D HN 0.420 nan 8.370 nan 0.000 0.541 15 S N -0.384 115.396 115.700 0.133 0.000 2.402 15 S HA -0.168 4.303 4.470 0.001 0.000 0.229 15 S C 2.181 176.836 174.600 0.091 0.000 1.021 15 S CA 1.092 59.364 58.200 0.121 0.000 0.974 15 S CB -0.137 63.115 63.200 0.086 0.000 0.800 15 S HN 0.632 nan 8.310 nan 0.000 0.484 16 S N 0.889 116.628 115.700 0.064 0.000 2.408 16 S HA -0.208 4.263 4.470 0.001 0.000 0.241 16 S C 1.093 175.696 174.600 0.005 0.000 1.080 16 S CA 1.914 60.131 58.200 0.028 0.000 1.109 16 S CB -0.910 62.300 63.200 0.016 0.000 0.966 16 S HN 0.520 nan 8.310 nan 0.000 0.449 23 S N 3.264 118.997 115.700 0.055 0.000 2.515 23 S HA -0.002 4.468 4.470 0.001 0.000 0.231 23 S C 0.992 175.648 174.600 0.093 0.000 0.987 23 S CA 1.209 59.450 58.200 0.068 0.000 0.936 23 S CB -0.449 62.780 63.200 0.048 0.000 0.766 23 S HN 0.649 nan 8.310 nan 0.000 0.528 24 N N 0.003 118.755 118.700 0.087 0.000 2.230 24 N HA 0.157 4.898 4.740 0.001 0.000 0.202 24 N C 0.824 176.380 175.510 0.076 0.000 1.119 24 N CA -0.359 52.736 53.050 0.074 0.000 0.851 24 N CB -0.393 38.118 38.487 0.040 0.000 0.990 24 N HN 0.494 nan 8.380 nan 0.000 0.497 25 Y N 0.276 120.566 120.300 -0.016 0.000 2.053 25 Y HA -0.353 4.197 4.550 0.001 0.000 0.277 25 Y C 2.114 177.976 175.900 -0.065 0.000 1.159 25 Y CA 1.951 60.019 58.100 -0.053 0.000 1.125 25 Y CB -0.617 37.812 38.460 -0.051 0.000 0.969 25 Y HN 0.168 nan 8.280 nan 0.000 0.492 26 c N 0.957 119.609 118.600 0.086 0.000 2.413 26 c HA -0.207 4.363 4.570 0.001 0.000 0.276 26 c C 2.506 176.505 174.090 -0.151 0.000 1.248 26 c CA 1.364 57.666 56.329 -0.046 0.000 1.742 26 c CB -1.439 41.133 42.510 0.103 0.000 2.017 26 c HN 0.652 nan 8.230 nan 0.000 0.481 27 N N 0.734 119.446 118.700 0.019 0.000 2.104 27 N HA -0.147 4.593 4.740 0.001 0.000 0.190 27 N C 1.784 177.269 175.510 -0.042 0.000 1.024 27 N CA 1.395 54.496 53.050 0.084 0.000 0.853 27 N CB -0.509 38.042 38.487 0.106 0.000 1.008 27 N HN 0.679 nan 8.380 nan 0.000 0.424 28 Q N -0.438 119.284 119.800 -0.130 0.000 2.049 28 Q HA 0.081 4.421 4.340 0.001 0.000 0.198 28 Q C 1.948 177.784 176.000 -0.273 0.000 0.971 28 Q CA 0.833 56.529 55.803 -0.178 0.000 0.833 28 Q CB -0.024 28.598 28.738 -0.192 0.000 0.896 28 Q HN 0.256 nan 8.270 nan 0.000 0.434 29 M N -0.015 119.301 119.600 -0.473 0.000 2.117 29 M HA -0.092 4.389 4.480 0.001 0.000 0.262 29 M C 2.077 178.201 176.300 -0.292 0.000 1.065 29 M CA 1.336 56.284 55.300 -0.586 0.000 1.114 29 M CB -0.625 31.264 32.600 -1.184 0.000 1.361 29 M HN 0.306 nan 8.290 nan 0.000 0.408 30 M N -0.369 119.096 119.600 -0.226 0.000 2.213 30 M HA -0.173 4.307 4.480 0.001 0.000 0.263 30 M C 2.033 178.291 176.300 -0.070 0.000 1.062 30 M CA 1.399 56.603 55.300 -0.159 0.000 1.105 30 M CB -1.196 31.128 32.600 -0.461 0.000 1.385 30 M HN 0.285 nan 8.290 nan 0.000 0.417 31 K N 0.400 120.760 120.400 -0.068 0.000 2.021 31 K HA -0.091 4.229 4.320 0.001 0.000 0.205 31 K C 2.161 178.734 176.600 -0.045 0.000 1.047 31 K CA 1.626 57.898 56.287 -0.026 0.000 0.943 31 K CB 0.062 32.550 32.500 -0.021 0.000 0.725 31 K HN 0.320 nan 8.250 nan 0.000 0.439 32 S N 0.509 116.157 115.700 -0.087 0.000 2.399 32 S HA -0.061 4.409 4.470 0.001 0.000 0.231 32 S C 1.600 176.159 174.600 -0.068 0.000 1.022 32 S CA 0.570 58.719 58.200 -0.086 0.000 0.983 32 S CB -0.180 62.944 63.200 -0.127 0.000 0.803 32 S HN 0.220 nan 8.310 nan 0.000 0.480 33 R N 1.662 122.124 120.500 -0.064 0.000 2.335 33 R HA 0.249 4.589 4.340 0.001 0.000 0.223 33 R C -0.160 176.126 176.300 -0.023 0.000 0.940 33 R CA 0.036 56.117 56.100 -0.031 0.000 1.086 33 R CB -1.223 29.091 30.300 0.023 0.000 1.073 33 R HN 0.446 nan 8.270 nan 0.000 0.504 34 N N 0.494 119.184 118.700 -0.017 0.000 2.754 34 N HA -0.175 4.566 4.740 0.001 0.000 0.248 34 N C 0.092 175.603 175.510 0.002 0.000 1.093 34 N CA 0.599 53.648 53.050 -0.001 0.000 0.699 34 N CB -1.540 36.945 38.487 -0.003 0.000 1.016 34 N HN 0.307 nan 8.380 nan 0.000 0.552 35 L N -0.676 120.548 121.223 0.003 0.000 2.667 35 L HA 0.163 4.503 4.340 0.001 0.000 0.232 35 L C 1.343 178.254 176.870 0.069 0.000 1.138 35 L CA 0.891 55.734 54.840 0.004 0.000 0.921 35 L CB 0.176 42.207 42.059 -0.046 0.000 1.180 35 L HN 0.300 nan 8.230 nan 0.000 0.487 36 T N -5.672 108.941 114.554 0.099 0.000 3.275 36 T HA 0.101 4.452 4.350 0.001 0.000 0.298 36 T C 1.171 176.001 174.700 0.215 0.000 0.988 36 T CA -0.420 61.789 62.100 0.181 0.000 0.936 36 T CB 0.519 69.509 68.868 0.204 0.000 1.159 36 T HN 0.027 nan 8.240 nan 0.000 0.519 37 K N 1.913 122.394 120.400 0.136 0.000 1.969 37 K HA -0.153 4.168 4.320 0.001 0.000 0.223 37 K C 1.312 178.031 176.600 0.198 0.000 1.048 37 K CA 2.293 58.662 56.287 0.136 0.000 0.983 37 K CB -0.158 32.381 32.500 0.065 0.000 0.738 37 K HN 0.260 nan 8.250 nan 0.000 0.446 38 D N 0.007 120.431 120.400 0.040 0.000 2.301 38 D HA -0.006 4.635 4.640 0.001 0.000 0.206 38 D C 0.371 176.318 176.300 -0.588 0.000 0.979 38 D CA 0.490 54.414 54.000 -0.127 0.000 0.874 38 D CB 0.489 41.230 40.800 -0.097 0.000 0.968 38 D HN 0.338 nan 8.370 nan 0.000 0.510 39 R N -0.802 119.484 120.500 -0.357 0.000 2.764 39 R HA 0.502 4.842 4.340 0.001 0.000 0.270 39 R C -1.321 174.955 176.300 -0.040 0.000 1.014 39 R CA -0.759 55.105 56.100 -0.393 0.000 0.904 39 R CB 0.802 30.953 30.300 -0.248 0.000 1.236 39 R HN -0.210 nan 8.270 nan 0.000 0.466 40 c N 1.803 120.430 118.600 0.045 0.000 2.373 40 c HA 0.270 4.840 4.570 0.001 0.000 0.354 40 c C 0.448 174.615 174.090 0.128 0.000 1.249 40 c CA -0.400 56.019 56.329 0.151 0.000 1.784 40 c CB -0.243 42.322 42.510 0.092 0.000 2.408 40 c HN 0.721 nan 8.230 nan 0.000 0.542 41 K N 4.743 125.251 120.400 0.181 0.000 2.402 41 K HA 0.072 4.393 4.320 0.001 0.000 0.285 41 K C -1.580 175.154 176.600 0.223 0.000 1.054 41 K CA -0.790 55.577 56.287 0.133 0.000 1.001 41 K CB 0.703 33.245 32.500 0.069 0.000 0.946 41 K HN 0.364 nan 8.250 nan 0.000 0.473 42 P HA -0.175 nan 4.420 nan 0.000 0.214 42 P C -0.482 176.927 177.300 0.181 0.000 1.163 42 P CA 0.814 63.989 63.100 0.125 0.000 0.889 42 P CB 0.268 32.005 31.700 0.061 0.000 0.790 43 V N -1.171 118.814 119.914 0.118 0.000 2.789 43 V HA 0.563 4.683 4.120 0.001 0.000 0.311 43 V C -0.532 175.557 176.094 -0.007 0.000 1.073 43 V CA -0.573 61.775 62.300 0.079 0.000 0.921 43 V CB 1.872 33.729 31.823 0.057 0.000 1.009 43 V HN -0.022 nan 8.190 nan 0.000 0.426 44 N N 0.873 119.520 118.700 -0.089 0.000 2.636 44 N HA 0.616 5.356 4.740 0.001 0.000 0.261 44 N C -1.391 173.893 175.510 -0.377 0.000 1.195 44 N CA -0.287 52.602 53.050 -0.269 0.000 0.902 44 N CB 2.511 40.746 38.487 -0.419 0.000 1.627 44 N HN 0.662 nan 8.380 nan 0.000 0.491 45 T N 1.876 116.085 114.554 -0.575 0.000 2.861 45 T HA 0.554 4.905 4.350 0.001 0.000 0.287 45 T C -1.230 172.998 174.700 -0.787 0.000 1.003 45 T CA -0.224 61.496 62.100 -0.633 0.000 0.977 45 T CB 0.340 68.682 68.868 -0.877 0.000 0.996 45 T HN 0.246 nan 8.240 nan 0.000 0.448 46 F N 1.603 121.376 119.950 -0.294 0.000 2.469 46 F HA 0.617 5.145 4.527 0.001 0.000 0.332 46 F C 0.031 175.531 175.800 -0.499 0.000 1.103 46 F CA -0.988 56.830 58.000 -0.302 0.000 0.979 46 F CB 1.521 40.470 39.000 -0.085 0.000 1.137 46 F HN 0.179 nan 8.300 nan 0.000 0.463 47 V N 3.562 123.336 119.914 -0.233 0.000 2.435 47 V HA 0.233 4.354 4.120 0.001 0.000 0.290 47 V C 0.278 176.211 176.094 -0.268 0.000 1.030 47 V CA -0.654 61.497 62.300 -0.249 0.000 0.881 47 V CB 1.304 33.123 31.823 -0.006 0.000 0.983 47 V HN 0.748 nan 8.190 nan 0.000 0.445 48 H N 1.163 120.275 119.070 0.070 0.000 2.586 48 H HA 0.288 4.845 4.556 0.001 0.000 0.273 48 H C 0.616 175.969 175.328 0.042 0.000 0.997 48 H CA -0.190 55.883 56.048 0.043 0.000 1.177 48 H CB 0.590 30.352 29.762 -0.000 0.000 1.471 48 H HN 0.581 nan 8.280 nan 0.000 0.538 49 E N 1.467 121.737 120.200 0.117 0.000 2.369 49 E HA 0.083 4.433 4.350 0.001 0.000 0.255 49 E C 0.698 177.351 176.600 0.089 0.000 1.172 49 E CA -0.215 56.241 56.400 0.093 0.000 0.932 49 E CB 0.908 30.654 29.700 0.077 0.000 1.040 49 E HN 0.239 nan 8.360 nan 0.000 0.454 50 S N 0.211 115.954 115.700 0.072 0.000 2.579 50 S HA -0.018 4.453 4.470 0.001 0.000 0.275 50 S C 1.153 175.798 174.600 0.074 0.000 1.345 50 S CA -0.612 57.627 58.200 0.066 0.000 1.031 50 S CB 0.575 63.805 63.200 0.050 0.000 0.892 50 S HN 0.484 nan 8.310 nan 0.000 0.529 51 L N 2.585 123.853 121.223 0.076 0.000 2.079 51 L HA 0.007 4.347 4.340 0.001 0.000 0.210 51 L C 2.588 179.495 176.870 0.061 0.000 1.081 51 L CA 2.390 57.281 54.840 0.086 0.000 0.752 51 L CB -1.594 40.513 42.059 0.080 0.000 0.896 51 L HN 0.965 nan 8.230 nan 0.000 0.433 52 A N -0.859 121.989 122.820 0.045 0.000 1.877 52 A HA -0.238 4.082 4.320 0.001 0.000 0.216 52 A C 2.016 179.615 177.584 0.025 0.000 1.186 52 A CA 1.954 54.008 52.037 0.029 0.000 0.620 52 A CB -0.883 18.133 19.000 0.027 0.000 0.822 52 A HN 0.506 nan 8.150 nan 0.000 0.443 53 D N -0.497 119.924 120.400 0.036 0.000 2.144 53 D HA -0.091 4.549 4.640 0.001 0.000 0.199 53 D C 2.016 178.333 176.300 0.029 0.000 0.984 53 D CA 1.355 55.376 54.000 0.034 0.000 0.834 53 D CB -0.283 40.543 40.800 0.045 0.000 0.955 53 D HN 0.219 nan 8.370 nan 0.000 0.465 54 V N 0.533 120.477 119.914 0.050 0.000 2.379 54 V HA -0.203 3.918 4.120 0.001 0.000 0.245 54 V C 2.335 178.424 176.094 -0.009 0.000 1.044 54 V CA 1.417 63.753 62.300 0.061 0.000 1.036 54 V CB -0.474 31.442 31.823 0.156 0.000 0.664 54 V HN 0.198 nan 8.190 nan 0.000 0.453 55 Q N -0.058 119.732 119.800 -0.016 0.000 2.226 55 Q HA -0.120 4.221 4.340 0.001 0.000 0.204 55 Q C 2.317 178.257 176.000 -0.100 0.000 0.975 55 Q CA 1.483 57.240 55.803 -0.076 0.000 0.866 55 Q CB -0.359 28.354 28.738 -0.043 0.000 0.915 55 Q HN 0.674 nan 8.270 nan 0.000 0.440 56 A N 0.314 123.095 122.820 -0.065 0.000 2.121 56 A HA -0.088 4.233 4.320 0.001 0.000 0.218 56 A C 2.185 179.689 177.584 -0.132 0.000 1.154 56 A CA 0.768 52.761 52.037 -0.074 0.000 0.679 56 A CB -0.342 18.640 19.000 -0.030 0.000 0.795 56 A HN 0.204 nan 8.150 nan 0.000 0.458 57 V N -0.879 118.951 119.914 -0.140 0.000 2.594 57 V HA -0.301 3.819 4.120 0.001 0.000 0.253 57 V C 2.262 178.184 176.094 -0.286 0.000 1.069 57 V CA 1.778 63.971 62.300 -0.179 0.000 1.082 57 V CB -1.159 30.595 31.823 -0.114 0.000 0.680 57 V HN 0.717 nan 8.190 nan 0.000 0.469 58 c N 0.769 119.143 118.600 -0.377 0.000 2.466 58 c HA -0.016 4.554 4.570 0.001 0.000 0.283 58 c C 2.353 176.001 174.090 -0.736 0.000 1.472 58 c CA 1.018 56.919 56.329 -0.713 0.000 1.765 58 c CB -1.599 40.583 42.510 -0.547 0.000 1.724 58 c HN 0.729 nan 8.230 nan 0.000 0.560 59 S N -1.537 113.936 115.700 -0.378 0.000 2.663 59 S HA 0.240 4.710 4.470 0.001 0.000 0.243 59 S C 0.301 174.815 174.600 -0.144 0.000 1.009 59 S CA -0.419 57.658 58.200 -0.204 0.000 0.988 59 S CB 0.029 63.172 63.200 -0.094 0.000 0.896 59 S HN 0.697 nan 8.310 nan 0.000 0.502 60 Q N 1.441 121.095 119.800 -0.244 0.000 3.065 60 Q HA 0.398 4.739 4.340 0.001 0.000 0.207 60 Q C -0.377 175.531 176.000 -0.154 0.000 1.165 60 Q CA -0.819 54.667 55.803 -0.528 0.000 0.371 60 Q CB 0.264 28.384 28.738 -1.030 0.000 5.665 60 Q HN 0.247 nan 8.270 nan 0.000 0.313 61 K N 2.473 122.737 120.400 -0.227 0.000 2.315 61 K HA 0.046 4.366 4.320 0.001 0.000 0.291 61 K C -0.562 176.058 176.600 0.033 0.000 1.074 61 K CA 0.052 56.389 56.287 0.083 0.000 0.936 61 K CB -0.018 32.566 32.500 0.141 0.000 1.049 61 K HN 0.360 nan 8.250 nan 0.000 0.471 62 N N 3.844 122.534 118.700 -0.017 0.000 2.452 62 N HA 0.066 4.806 4.740 0.001 0.000 0.266 62 N C -0.680 174.677 175.510 -0.255 0.000 1.175 62 N CA -0.315 52.510 53.050 -0.375 0.000 0.945 62 N CB 0.641 38.973 38.487 -0.260 0.000 1.063 62 N HN 0.326 nan 8.380 nan 0.000 0.472 63 V N 0.354 120.078 119.914 -0.318 0.000 3.130 63 V HA 0.818 4.938 4.120 0.001 0.000 0.310 63 V C -0.208 175.773 176.094 -0.189 0.000 1.158 63 V CA -1.208 60.979 62.300 -0.187 0.000 1.029 63 V CB 0.990 32.733 31.823 -0.134 0.000 1.057 63 V HN 0.676 nan 8.190 nan 0.000 0.436 64 A N 0.552 123.298 122.820 -0.123 0.000 2.371 64 A HA 0.642 4.962 4.320 0.001 0.000 0.257 64 A C 0.360 177.892 177.584 -0.087 0.000 1.089 64 A CA -0.116 51.861 52.037 -0.100 0.000 0.794 64 A CB 0.099 19.058 19.000 -0.069 0.000 1.029 64 A HN 1.198 nan 8.150 nan 0.000 0.488 65 c N 0.901 119.458 118.600 -0.072 0.000 2.422 65 c HA 0.315 4.885 4.570 0.001 0.000 0.364 65 c C 2.209 176.281 174.090 -0.030 0.000 1.251 65 c CA -0.465 55.836 56.329 -0.045 0.000 2.441 65 c CB 0.817 43.302 42.510 -0.041 0.000 2.393 65 c HN 1.103 nan 8.230 nan 0.000 0.606 66 K N 1.449 121.846 120.400 -0.004 0.000 2.103 66 K HA -0.175 4.145 4.320 0.001 0.000 0.207 66 K C 1.510 178.103 176.600 -0.011 0.000 1.048 66 K CA 2.198 58.486 56.287 0.002 0.000 0.930 66 K CB -0.187 32.333 32.500 0.033 0.000 0.716 66 K HN 0.831 nan 8.250 nan 0.000 0.444 67 N N -0.647 118.037 118.700 -0.026 0.000 2.521 67 N HA -0.008 4.732 4.740 0.001 0.000 0.188 67 N C 0.977 176.466 175.510 -0.036 0.000 1.146 67 N CA 1.152 54.180 53.050 -0.037 0.000 0.893 67 N CB 0.398 38.846 38.487 -0.065 0.000 0.975 67 N HN 0.371 nan 8.380 nan 0.000 0.451 68 G N -0.956 107.823 108.800 -0.036 0.000 2.194 68 G HA2 -0.284 3.676 3.960 0.001 0.000 0.236 68 G HA3 -0.284 3.676 3.960 0.001 0.000 0.236 68 G C -0.153 174.724 174.900 -0.040 0.000 0.987 68 G CA 0.073 45.152 45.100 -0.035 0.000 0.635 68 G HN 0.490 nan 8.290 nan 0.000 0.520 69 Q N 0.149 119.922 119.800 -0.046 0.000 2.492 69 Q HA 0.454 4.795 4.340 0.001 0.000 0.238 69 Q C 1.657 177.624 176.000 -0.055 0.000 1.045 69 Q CA 0.858 56.635 55.803 -0.045 0.000 0.934 69 Q CB 0.497 29.206 28.738 -0.048 0.000 1.276 69 Q HN 0.486 nan 8.270 nan 0.000 0.521 70 T N -2.873 111.651 114.554 -0.050 0.000 3.054 70 T HA 0.029 4.380 4.350 0.001 0.000 0.255 70 T C 0.503 175.138 174.700 -0.109 0.000 1.035 70 T CA -0.223 61.832 62.100 -0.077 0.000 0.941 70 T CB -0.014 68.823 68.868 -0.052 0.000 1.026 70 T HN 0.610 nan 8.240 nan 0.000 0.533 71 N N 0.695 119.359 118.700 -0.061 0.000 2.378 71 N HA 0.147 4.887 4.740 0.001 0.000 0.243 71 N C -0.430 175.032 175.510 -0.080 0.000 1.137 71 N CA -0.447 52.604 53.050 0.001 0.000 0.862 71 N CB -0.840 37.727 38.487 0.133 0.000 1.116 71 N HN 0.284 nan 8.380 nan 0.000 0.499 72 c N 0.657 119.096 118.600 -0.268 0.000 2.370 72 c HA 0.570 5.140 4.570 0.001 0.000 0.354 72 c C -0.658 173.121 174.090 -0.517 0.000 1.218 72 c CA -0.350 55.846 56.329 -0.222 0.000 2.154 72 c CB -0.323 42.103 42.510 -0.141 0.000 2.391 72 c HN 0.425 nan 8.230 nan 0.000 0.540 73 Y N 0.968 121.199 120.300 -0.115 0.000 2.457 73 Y HA 0.447 4.997 4.550 0.001 0.000 0.343 73 Y C -0.024 175.789 175.900 -0.146 0.000 0.994 73 Y CA -0.465 57.562 58.100 -0.123 0.000 1.031 73 Y CB 1.109 39.486 38.460 -0.137 0.000 1.246 73 Y HN 0.577 nan 8.280 nan 0.000 0.449 74 Q N 2.278 122.072 119.800 -0.009 0.000 2.256 74 Q HA 0.464 4.804 4.340 0.001 0.000 0.257 74 Q C -0.528 175.446 176.000 -0.043 0.000 0.936 74 Q CA -0.771 55.010 55.803 -0.037 0.000 0.903 74 Q CB 1.430 30.139 28.738 -0.048 0.000 1.263 74 Q HN 0.838 nan 8.270 nan 0.000 0.440 75 S N 3.203 118.907 115.700 0.007 0.000 2.549 75 S HA 0.057 4.527 4.470 0.001 0.000 0.283 75 S C 0.515 175.229 174.600 0.191 0.000 1.320 75 S CA -0.378 57.836 58.200 0.023 0.000 1.058 75 S CB 0.326 63.571 63.200 0.075 0.000 0.882 75 S HN 0.635 nan 8.310 nan 0.000 0.498 76 Y N 2.276 122.663 120.300 0.146 0.000 2.242 76 Y HA 0.062 4.612 4.550 0.001 0.000 0.291 76 Y C 1.657 177.711 175.900 0.257 0.000 1.137 76 Y CA 0.223 58.412 58.100 0.150 0.000 1.181 76 Y CB -0.785 37.729 38.460 0.089 0.000 0.989 76 Y HN 0.585 nan 8.280 nan 0.000 0.527 77 S N -0.443 115.456 115.700 0.331 0.000 2.651 77 S HA 0.369 4.839 4.470 0.001 0.000 0.291 77 S C 0.224 174.771 174.600 -0.088 0.000 1.141 77 S CA -0.720 57.565 58.200 0.142 0.000 1.027 77 S CB 1.328 64.585 63.200 0.094 0.000 1.043 77 S HN 0.297 nan 8.310 nan 0.000 0.530 78 T N 0.173 114.538 114.554 -0.315 0.000 2.899 78 T HA 0.617 4.968 4.350 0.001 0.000 0.295 78 T C -0.223 174.400 174.700 -0.128 0.000 1.033 78 T CA -0.518 61.340 62.100 -0.403 0.000 1.084 78 T CB 0.060 68.717 68.868 -0.351 0.000 0.979 78 T HN 0.475 nan 8.240 nan 0.000 0.532 79 M N 1.705 121.263 119.600 -0.069 0.000 2.591 79 M HA 0.382 4.862 4.480 0.001 0.000 0.306 79 M C 0.139 176.451 176.300 0.021 0.000 1.190 79 M CA -0.940 54.361 55.300 0.001 0.000 0.889 79 M CB 2.583 35.205 32.600 0.037 0.000 1.728 79 M HN 0.738 nan 8.290 nan 0.000 0.458 80 S N 3.320 119.049 115.700 0.049 0.000 2.465 80 S HA 0.533 5.003 4.470 0.001 0.000 0.280 80 S C -0.596 174.060 174.600 0.093 0.000 1.232 80 S CA -0.537 57.718 58.200 0.093 0.000 1.066 80 S CB -0.457 62.820 63.200 0.128 0.000 0.929 80 S HN 0.557 nan 8.310 nan 0.000 0.494 81 I N 1.740 122.353 120.570 0.072 0.000 3.174 81 I HA 0.740 4.910 4.170 0.001 0.000 0.313 81 I C -0.908 175.235 176.117 0.044 0.000 1.155 81 I CA -0.862 60.402 61.300 -0.059 0.000 0.977 81 I CB 2.407 40.387 38.000 -0.033 0.000 1.248 81 I HN 0.321 nan 8.210 nan 0.000 0.453 82 T N 1.319 115.880 114.554 0.012 0.000 2.881 82 T HA 0.348 4.699 4.350 0.001 0.000 0.291 82 T C -1.266 173.484 174.700 0.084 0.000 0.990 82 T CA -0.406 61.764 62.100 0.115 0.000 0.976 82 T CB 1.180 70.172 68.868 0.207 0.000 0.970 82 T HN 0.504 nan 8.240 nan 0.000 0.438 83 D N 1.968 122.407 120.400 0.064 0.000 2.249 83 D HA 0.368 5.008 4.640 0.001 0.000 0.246 83 D C -0.458 175.896 176.300 0.089 0.000 1.114 83 D CA -0.159 53.864 54.000 0.038 0.000 0.854 83 D CB 1.177 42.001 40.800 0.039 0.000 1.132 83 D HN 0.485 nan 8.370 nan 0.000 0.461 84 c N 3.122 121.760 118.600 0.064 0.000 2.298 84 c HA 0.556 5.126 4.570 0.001 0.000 0.323 84 c C 0.466 174.654 174.090 0.165 0.000 1.284 84 c CA -0.792 55.604 56.329 0.112 0.000 1.577 84 c CB 0.349 42.858 42.510 -0.001 0.000 2.249 84 c HN 0.509 nan 8.230 nan 0.000 0.497 85 R N 2.221 122.874 120.500 0.256 0.000 2.538 85 R HA 0.313 4.653 4.340 0.001 0.000 0.292 85 R C -0.420 176.017 176.300 0.227 0.000 1.008 85 R CA -0.318 55.920 56.100 0.230 0.000 0.896 85 R CB 1.106 31.477 30.300 0.119 0.000 1.187 85 R HN 0.900 nan 8.270 nan 0.000 0.440 86 E N 2.451 122.720 120.200 0.116 0.000 2.452 86 E HA -0.034 4.316 4.350 0.001 0.000 0.261 86 E C -0.230 176.308 176.600 -0.103 0.000 0.987 86 E CA 0.224 56.488 56.400 -0.227 0.000 0.926 86 E CB 0.722 30.262 29.700 -0.267 0.000 0.934 86 E HN 0.635 nan 8.360 nan 0.000 0.452 87 T N 1.003 115.480 114.554 -0.128 0.000 2.766 87 T HA 0.207 4.558 4.350 0.001 0.000 0.295 87 T C 1.257 175.925 174.700 -0.054 0.000 1.024 87 T CA -0.325 61.741 62.100 -0.057 0.000 1.018 87 T CB 1.334 70.175 68.868 -0.044 0.000 1.002 87 T HN 0.513 nan 8.240 nan 0.000 0.532 88 G N -0.198 108.586 108.800 -0.028 0.000 2.534 88 G HA2 -0.035 3.925 3.960 0.001 0.000 0.217 88 G HA3 -0.035 3.925 3.960 0.001 0.000 0.217 88 G C 1.438 176.323 174.900 -0.025 0.000 1.128 88 G CA 0.537 45.624 45.100 -0.022 0.000 0.784 88 G HN 0.944 nan 8.290 nan 0.000 0.542 89 S N -0.789 114.893 115.700 -0.030 0.000 2.540 89 S HA 0.315 4.786 4.470 0.001 0.000 0.218 89 S C 0.974 175.550 174.600 -0.039 0.000 0.977 89 S CA 0.205 58.389 58.200 -0.027 0.000 0.918 89 S CB 0.250 63.438 63.200 -0.020 0.000 0.806 89 S HN 0.146 nan 8.310 nan 0.000 0.496 90 S N 1.856 117.518 115.700 -0.064 0.000 2.549 90 S HA 0.351 4.822 4.470 0.001 0.000 0.283 90 S C -0.595 173.974 174.600 -0.051 0.000 1.320 90 S CA -0.119 58.029 58.200 -0.086 0.000 1.058 90 S CB 0.101 63.195 63.200 -0.177 0.000 0.882 90 S HN 0.505 nan 8.310 nan 0.000 0.498 91 K N 3.195 123.577 120.400 -0.030 0.000 2.553 91 K HA 0.142 4.463 4.320 0.001 0.000 0.250 91 K C -1.458 175.169 176.600 0.044 0.000 0.953 91 K CA -0.676 55.620 56.287 0.015 0.000 0.800 91 K CB 1.535 34.040 32.500 0.009 0.000 1.243 91 K HN 0.713 nan 8.250 nan 0.000 0.435 92 Y N 4.965 125.246 120.300 -0.032 0.000 2.578 92 Y HA 0.004 4.554 4.550 0.001 0.000 0.339 92 Y C -1.058 174.835 175.900 -0.011 0.000 1.231 92 Y CA -0.631 57.458 58.100 -0.017 0.000 1.461 92 Y CB 0.689 39.144 38.460 -0.009 0.000 1.323 92 Y HN 0.525 nan 8.280 nan 0.000 0.590 93 P HA -0.004 nan 4.420 nan 0.000 0.245 93 P C -0.962 176.118 177.300 -0.366 0.000 1.212 93 P CA 0.633 63.089 63.100 -1.074 0.000 0.774 93 P CB 0.071 31.221 31.700 -0.918 0.000 0.999 94 N N 0.336 118.923 118.700 -0.189 0.000 2.868 94 N HA 0.144 4.884 4.740 0.001 0.000 0.252 94 N C -0.451 175.033 175.510 -0.043 0.000 1.130 94 N CA -0.332 52.666 53.050 -0.088 0.000 1.026 94 N CB -0.209 38.236 38.487 -0.071 0.000 1.335 94 N HN 0.095 nan 8.380 nan 0.000 0.516 95 c N 1.829 120.428 118.600 -0.001 0.000 2.576 95 c HA 0.561 5.132 4.570 0.001 0.000 0.401 95 c C 1.031 175.076 174.090 -0.075 0.000 1.314 95 c CA -0.922 55.387 56.329 -0.033 0.000 1.855 95 c CB -1.291 41.289 42.510 0.116 0.000 2.537 95 c HN 0.603 nan 8.230 nan 0.000 0.578 96 A N 3.773 126.448 122.820 -0.242 0.000 2.331 96 A HA 0.822 5.143 4.320 0.001 0.000 0.320 96 A C -1.199 176.177 177.584 -0.346 0.000 1.138 96 A CA -0.337 51.607 52.037 -0.156 0.000 0.790 96 A CB 0.559 19.507 19.000 -0.086 0.000 1.206 96 A HN 0.825 nan 8.150 nan 0.000 0.470 97 Y N 0.607 120.927 120.300 0.034 0.000 2.536 97 Y HA 0.593 5.143 4.550 0.001 0.000 0.347 97 Y C 0.158 176.088 175.900 0.050 0.000 1.000 97 Y CA -0.911 57.216 58.100 0.045 0.000 1.051 97 Y CB 2.181 40.676 38.460 0.059 0.000 1.259 97 Y HN 0.631 nan 8.280 nan 0.000 0.468 98 K N 1.041 121.572 120.400 0.218 0.000 2.213 98 K HA 0.445 4.765 4.320 0.001 0.000 0.270 98 K C -1.045 175.655 176.600 0.167 0.000 1.002 98 K CA -0.250 56.125 56.287 0.147 0.000 0.868 98 K CB 0.941 33.499 32.500 0.097 0.000 1.093 98 K HN 0.624 nan 8.250 nan 0.000 0.454 99 T N 3.782 118.425 114.554 0.147 0.000 2.767 99 T HA 0.372 4.722 4.350 0.001 0.000 0.288 99 T C -0.773 173.984 174.700 0.094 0.000 0.963 99 T CA -0.382 61.807 62.100 0.149 0.000 1.019 99 T CB 0.923 69.893 68.868 0.170 0.000 0.923 99 T HN 0.587 nan 8.240 nan 0.000 0.468 100 T N 4.485 119.089 114.554 0.084 0.000 2.890 100 T HA 0.307 4.658 4.350 0.001 0.000 0.295 100 T C -0.186 174.538 174.700 0.039 0.000 0.993 100 T CA -0.773 61.359 62.100 0.053 0.000 0.979 100 T CB 1.281 70.182 68.868 0.054 0.000 0.967 100 T HN 0.498 nan 8.240 nan 0.000 0.441 101 Q N 1.526 121.335 119.800 0.015 0.000 2.299 101 Q HA 0.733 5.073 4.340 0.001 0.000 0.246 101 Q C -0.294 175.719 176.000 0.021 0.000 0.935 101 Q CA -0.616 55.190 55.803 0.006 0.000 0.887 101 Q CB 1.356 30.077 28.738 -0.029 0.000 1.223 101 Q HN 0.817 nan 8.270 nan 0.000 0.439 102 A N 2.451 125.290 122.820 0.032 0.000 2.586 102 A HA 0.529 4.850 4.320 0.001 0.000 0.290 102 A C -1.581 176.022 177.584 0.031 0.000 1.086 102 A CA -0.889 51.166 52.037 0.030 0.000 0.665 102 A CB 1.556 20.578 19.000 0.036 0.000 1.279 102 A HN 0.740 nan 8.150 nan 0.000 0.423 103 N N 1.145 119.855 118.700 0.017 0.000 2.576 103 N HA 0.441 5.181 4.740 0.001 0.000 0.269 103 N C -1.368 174.129 175.510 -0.023 0.000 1.058 103 N CA -0.222 52.827 53.050 -0.002 0.000 0.860 103 N CB 1.633 40.113 38.487 -0.012 0.000 1.249 103 N HN 0.616 nan 8.380 nan 0.000 0.525 104 K N 0.366 120.752 120.400 -0.023 0.000 2.469 104 K HA 0.425 4.745 4.320 0.001 0.000 0.268 104 K C -0.790 175.773 176.600 -0.061 0.000 1.027 104 K CA -0.807 55.462 56.287 -0.029 0.000 0.893 104 K CB 1.955 34.493 32.500 0.063 0.000 1.460 104 K HN 0.334 nan 8.250 nan 0.000 0.449 105 H N 1.230 120.327 119.070 0.045 0.000 2.652 105 H HA 0.251 4.808 4.556 0.001 0.000 0.349 105 H C -0.004 175.330 175.328 0.010 0.000 1.099 105 H CA -0.063 56.005 56.048 0.032 0.000 1.417 105 H CB 0.744 30.522 29.762 0.026 0.000 1.457 105 H HN 0.472 nan 8.280 nan 0.000 0.568 106 I N 0.072 120.699 120.570 0.096 0.000 2.607 106 I HA 0.517 4.687 4.170 0.001 0.000 0.305 106 I C -0.539 175.481 176.117 -0.162 0.000 0.995 106 I CA -0.928 60.341 61.300 -0.053 0.000 1.148 106 I CB 1.684 39.702 38.000 0.030 0.000 1.323 106 I HN 0.324 nan 8.210 nan 0.000 0.461 107 I N 5.983 126.325 120.570 -0.380 0.000 2.410 107 I HA 0.498 4.669 4.170 0.001 0.000 0.286 107 I C -0.464 175.398 176.117 -0.425 0.000 1.009 107 I CA -0.894 60.228 61.300 -0.297 0.000 1.111 107 I CB 1.906 39.774 38.000 -0.221 0.000 1.262 107 I HN 0.572 nan 8.210 nan 0.000 0.443 108 V N 2.668 122.434 119.914 -0.246 0.000 3.001 108 V HA 0.929 5.050 4.120 0.001 0.000 0.314 108 V C -0.155 175.888 176.094 -0.086 0.000 1.099 108 V CA -0.769 61.401 62.300 -0.216 0.000 0.989 108 V CB 1.784 33.466 31.823 -0.236 0.000 1.040 108 V HN 0.727 nan 8.190 nan 0.000 0.434 109 A N 1.701 124.500 122.820 -0.036 0.000 2.290 109 A HA 0.760 5.081 4.320 0.001 0.000 0.310 109 A C -0.106 177.403 177.584 -0.126 0.000 1.202 109 A CA -0.325 51.710 52.037 -0.003 0.000 0.837 109 A CB 0.410 19.449 19.000 0.066 0.000 1.139 109 A HN 1.152 nan 8.150 nan 0.000 0.509 110 c N 1.227 119.729 118.600 -0.164 0.000 2.493 110 c HA 0.913 5.483 4.570 0.001 0.000 0.326 110 c C 0.164 173.954 174.090 -0.500 0.000 1.200 110 c CA -0.338 55.682 56.329 -0.514 0.000 1.739 110 c CB 0.933 42.864 42.510 -0.965 0.000 2.300 110 c HN 1.022 nan 8.230 nan 0.000 0.500 111 E N 0.214 120.139 120.200 -0.460 0.000 2.409 111 E HA 0.519 4.869 4.350 0.001 0.000 0.280 111 E C -0.309 176.304 176.600 0.021 0.000 1.079 111 E CA 0.286 56.639 56.400 -0.078 0.000 0.840 111 E CB 1.838 31.532 29.700 -0.011 0.000 1.309 111 E HN 1.471 nan 8.360 nan 0.000 0.447 112 G N 1.839 110.731 108.800 0.153 0.000 2.760 112 G HA2 -0.224 3.737 3.960 0.001 0.000 0.246 112 G HA3 -0.224 3.737 3.960 0.001 0.000 0.246 112 G C -0.960 174.027 174.900 0.144 0.000 1.359 112 G CA -0.129 45.039 45.100 0.112 0.000 0.861 112 G HN 0.643 nan 8.290 nan 0.000 0.541 113 N N 0.894 119.643 118.700 0.080 0.000 2.504 113 N HA 0.508 5.249 4.740 0.001 0.000 0.280 113 N C -1.848 173.688 175.510 0.042 0.000 1.052 113 N CA -1.101 51.988 53.050 0.064 0.000 0.887 113 N CB 1.385 39.896 38.487 0.039 0.000 1.323 113 N HN 0.713 nan 8.380 nan 0.000 0.509 114 P HA -0.018 nan 4.420 nan 0.000 0.269 114 P C -1.056 176.297 177.300 0.089 0.000 1.209 114 P CA 0.002 63.135 63.100 0.054 0.000 0.776 114 P CB 0.645 32.363 31.700 0.030 0.000 0.876 115 Y N 3.012 123.277 120.300 -0.058 0.000 2.624 115 Y HA 0.304 4.854 4.550 0.001 0.000 0.354 115 Y C 0.265 176.097 175.900 -0.114 0.000 1.051 115 Y CA -0.275 57.776 58.100 -0.081 0.000 1.377 115 Y CB -0.358 38.045 38.460 -0.096 0.000 1.168 115 Y HN 0.252 nan 8.280 nan 0.000 0.525 116 V N 3.951 123.710 119.914 -0.258 0.000 3.141 116 V HA 0.754 4.874 4.120 0.001 0.000 0.312 116 V C -2.950 172.888 176.094 -0.426 0.000 1.157 116 V CA -3.400 58.722 62.300 -0.297 0.000 1.041 116 V CB 2.020 33.748 31.823 -0.158 0.000 1.071 116 V HN 0.424 nan 8.190 nan 0.000 0.441 117 P HA 0.302 nan 4.420 nan 0.000 0.271 117 P C 0.393 177.280 177.300 -0.689 0.000 1.216 117 P CA 0.285 62.921 63.100 -0.773 0.000 0.771 117 P CB 1.002 31.900 31.700 -1.336 0.000 0.864 118 V N -0.372 119.316 119.914 -0.376 0.000 3.398 118 V HA 0.399 4.519 4.120 0.001 0.000 0.298 118 V C -0.095 176.129 176.094 0.216 0.000 1.496 118 V CA 0.213 62.486 62.300 -0.046 0.000 1.044 118 V CB -0.757 31.058 31.823 -0.013 0.000 0.880 118 V HN 0.562 nan 8.190 nan 0.000 0.443 119 H N -0.191 118.917 119.070 0.064 0.000 3.086 119 H HA 0.556 5.112 4.556 0.001 0.000 0.353 119 H C -2.028 173.433 175.328 0.221 0.000 1.134 119 H CA -0.796 55.380 56.048 0.214 0.000 1.248 119 H CB 1.899 31.707 29.762 0.078 0.000 1.878 119 H HN 0.142 nan 8.280 nan 0.000 0.527 120 F N 4.743 124.377 119.950 -0.526 0.000 2.371 120 F HA 0.222 4.749 4.527 0.001 0.000 0.363 120 F C 0.546 175.900 175.800 -0.743 0.000 1.122 120 F CA -0.201 57.473 58.000 -0.543 0.000 1.129 120 F CB 0.834 39.237 39.000 -0.995 0.000 1.173 120 F HN 0.776 nan 8.300 nan 0.000 0.489 121 D N 3.608 123.608 120.400 -0.667 0.000 2.149 121 D HA 0.330 4.970 4.640 0.001 0.000 0.206 121 D C -0.084 176.077 176.300 -0.233 0.000 0.967 121 D CA 1.342 55.166 54.000 -0.293 0.000 0.848 121 D CB 0.410 41.155 40.800 -0.093 0.000 0.998 121 D HN 0.601 nan 8.370 nan 0.000 0.474 122 A N -1.293 121.242 122.820 -0.475 0.000 2.522 122 A HA 0.535 4.855 4.320 0.001 0.000 0.291 122 A C -1.427 176.015 177.584 -0.236 0.000 1.039 122 A CA -0.289 51.638 52.037 -0.184 0.000 0.643 122 A CB 0.564 19.524 19.000 -0.068 0.000 1.310 122 A HN 0.162 nan 8.150 nan 0.000 0.436 123 S N -0.237 115.495 115.700 0.054 0.000 2.502 123 S HA 0.840 5.310 4.470 0.001 0.000 0.304 123 S C -0.109 174.538 174.600 0.077 0.000 1.097 123 S CA 0.044 58.306 58.200 0.102 0.000 1.045 123 S CB 0.906 64.244 63.200 0.231 0.000 1.019 123 S HN 2.239 nan 8.310 nan 0.000 0.481 124 V N 0.000 119.968 119.914 0.090 0.000 2.409 124 V HA 0.000 4.120 4.120 0.001 0.000 0.244 124 V CA 0.000 62.356 62.300 0.094 0.000 1.235 124 V CB 0.000 31.849 31.823 0.043 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556