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 3ev1_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSXX SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.611 176.600 0.019 0.000 0.988 1 K CA 0.000 56.296 56.287 0.015 0.000 0.838 1 K CB 0.000 32.509 32.500 0.015 0.000 1.064 2 E N 2.199 122.412 120.200 0.021 0.000 2.266 2 E HA 0.236 4.586 4.350 0.000 0.000 0.277 2 E C -0.480 176.139 176.600 0.032 0.000 1.018 2 E CA -0.396 56.019 56.400 0.026 0.000 0.840 2 E CB 1.090 30.805 29.700 0.024 0.000 1.082 2 E HN 0.604 nan 8.360 nan 0.000 0.395 3 T N 0.523 115.100 114.554 0.038 0.000 2.862 3 T HA 0.462 4.812 4.350 0.000 0.000 0.276 3 T C 1.175 175.911 174.700 0.061 0.000 0.974 3 T CA -0.163 61.963 62.100 0.044 0.000 0.966 3 T CB 1.541 70.434 68.868 0.041 0.000 1.072 3 T HN 0.475 nan 8.240 nan 0.000 0.538 4 A N 0.786 123.644 122.820 0.063 0.000 1.877 4 A HA 0.167 4.487 4.320 0.000 0.000 0.216 4 A C 2.622 180.278 177.584 0.119 0.000 1.186 4 A CA 1.894 53.983 52.037 0.087 0.000 0.620 4 A CB -1.588 17.452 19.000 0.066 0.000 0.822 4 A HN 1.229 nan 8.150 nan 0.000 0.443 5 A N -0.367 122.504 122.820 0.085 0.000 1.930 5 A HA 0.202 4.522 4.320 0.000 0.000 0.217 5 A C 2.458 180.130 177.584 0.147 0.000 1.175 5 A CA 1.984 54.077 52.037 0.094 0.000 0.627 5 A CB -0.883 18.142 19.000 0.041 0.000 0.815 5 A HN 1.049 nan 8.150 nan 0.000 0.443 6 A N -0.435 122.449 122.820 0.106 0.000 1.968 6 A HA -0.083 4.237 4.320 0.000 0.000 0.217 6 A C 2.102 179.743 177.584 0.095 0.000 1.169 6 A CA 1.763 53.855 52.037 0.092 0.000 0.638 6 A CB -0.354 18.681 19.000 0.059 0.000 0.812 6 A HN 0.535 nan 8.150 nan 0.000 0.446 7 K N -1.365 119.097 120.400 0.104 0.000 2.062 7 K HA -0.115 4.205 4.320 0.000 0.000 0.205 7 K C 1.776 178.426 176.600 0.083 0.000 1.051 7 K CA 1.402 57.734 56.287 0.075 0.000 0.941 7 K CB -0.307 32.241 32.500 0.080 0.000 0.719 7 K HN 0.409 nan 8.250 nan 0.000 0.440 8 F N 2.326 122.312 119.950 0.060 0.000 2.102 8 F HA -0.182 4.345 4.527 0.000 0.000 0.298 8 F C 1.819 177.673 175.800 0.088 0.000 1.105 8 F CA 1.776 59.860 58.000 0.140 0.000 1.239 8 F CB -0.037 39.064 39.000 0.169 0.000 0.991 8 F HN 0.116 nan 8.300 nan 0.000 0.474 9 E N -0.033 120.306 120.200 0.232 0.000 2.085 9 E HA -0.270 4.080 4.350 0.000 0.000 0.194 9 E C 2.402 178.988 176.600 -0.023 0.000 0.994 9 E CA 1.147 57.620 56.400 0.120 0.000 0.801 9 E CB -0.367 29.425 29.700 0.154 0.000 0.743 9 E HN 0.338 nan 8.360 nan 0.000 0.453 10 R N 0.955 121.435 120.500 -0.033 0.000 2.081 10 R HA -0.166 4.174 4.340 0.000 0.000 0.235 10 R C 2.076 178.299 176.300 -0.129 0.000 1.131 10 R CA 1.611 57.677 56.100 -0.057 0.000 0.960 10 R CB -0.002 30.274 30.300 -0.041 0.000 0.856 10 R HN 0.296 nan 8.270 nan 0.000 0.436 11 Q N -1.537 118.059 119.800 -0.340 0.000 2.212 11 Q HA -0.069 4.271 4.340 0.000 0.000 0.199 11 Q C 1.065 176.467 176.000 -0.995 0.000 0.950 11 Q CA 0.888 56.283 55.803 -0.679 0.000 0.863 11 Q CB 0.292 28.440 28.738 -0.983 0.000 0.944 11 Q HN 0.578 nan 8.270 nan 0.000 0.465 12 H N -1.880 116.892 119.070 -0.496 0.000 3.170 12 H HA 0.259 4.815 4.556 0.000 0.000 0.264 12 H C 0.104 175.298 175.328 -0.223 0.000 1.113 12 H CA -0.022 55.667 56.048 -0.598 0.000 1.194 12 H CB 0.822 29.975 29.762 -1.015 0.000 1.553 12 H HN 0.102 nan 8.280 nan 0.000 0.538 13 M N 1.464 121.054 119.600 -0.017 0.000 2.157 13 M HA 0.218 4.698 4.480 0.000 0.000 0.354 13 M C -0.595 175.771 176.300 0.111 0.000 1.170 13 M CA -0.160 55.190 55.300 0.083 0.000 1.060 13 M CB 1.450 34.108 32.600 0.095 0.000 1.615 13 M HN 0.035 nan 8.290 nan 0.000 0.460 14 D N 0.734 121.204 120.400 0.117 0.000 2.823 14 D HA 0.297 4.937 4.640 0.000 0.000 0.255 14 D C 0.179 176.584 176.300 0.176 0.000 1.257 14 D CA 0.024 54.089 54.000 0.107 0.000 0.803 14 D CB 0.833 41.692 40.800 0.098 0.000 1.384 14 D HN 0.429 nan 8.370 nan 0.000 0.541 15 S N -0.478 115.292 115.700 0.117 0.000 2.406 15 S HA -0.140 4.330 4.470 0.000 0.000 0.228 15 S C 2.156 176.806 174.600 0.084 0.000 1.020 15 S CA 0.941 59.206 58.200 0.109 0.000 0.965 15 S CB -0.081 63.168 63.200 0.082 0.000 0.798 15 S HN 0.602 nan 8.310 nan 0.000 0.488 16 S N 1.497 117.233 115.700 0.061 0.000 2.407 16 S HA -0.125 4.345 4.470 0.000 0.000 0.235 16 S C 1.097 175.708 174.600 0.018 0.000 1.036 16 S CA 1.243 59.462 58.200 0.031 0.000 1.013 16 S CB -0.853 62.355 63.200 0.014 0.000 0.820 16 S HN 0.466 nan 8.310 nan 0.000 0.476 17 T N 1.533 116.103 114.554 0.028 0.000 2.902 17 T HA 0.691 5.041 4.350 0.000 0.000 0.287 17 T C 0.186 174.833 174.700 -0.089 0.000 1.048 17 T CA -0.202 61.856 62.100 -0.069 0.000 0.941 17 T CB 1.355 70.118 68.868 -0.176 0.000 1.432 17 T HN 0.648 nan 8.240 nan 0.000 0.586 22 S N 1.935 117.631 115.700 -0.008 0.000 2.589 22 S HA 0.407 4.877 4.470 0.000 0.000 0.265 22 S C 1.204 175.847 174.600 0.071 0.000 1.342 22 S CA 0.168 58.386 58.200 0.030 0.000 1.005 22 S CB 0.566 63.790 63.200 0.040 0.000 0.909 22 S HN 1.635 nan 8.310 nan 0.000 0.555 23 S N 0.575 116.311 115.700 0.060 0.000 2.603 23 S HA -0.012 4.458 4.470 0.000 0.000 0.229 23 S C 0.957 175.616 174.600 0.099 0.000 0.972 23 S CA 0.141 58.387 58.200 0.077 0.000 0.935 23 S CB -0.632 62.599 63.200 0.052 0.000 0.769 23 S HN 0.701 nan 8.310 nan 0.000 0.536 24 N N 0.635 119.395 118.700 0.101 0.000 2.402 24 N HA 0.057 4.797 4.740 0.000 0.000 0.174 24 N C 1.147 176.725 175.510 0.112 0.000 1.027 24 N CA 0.627 53.729 53.050 0.088 0.000 0.891 24 N CB -0.658 37.861 38.487 0.054 0.000 1.016 24 N HN 0.463 nan 8.380 nan 0.000 0.439 25 Y N 2.172 122.476 120.300 0.007 0.000 1.949 25 Y HA -0.474 4.076 4.550 0.000 0.000 0.232 25 Y C 2.536 178.437 175.900 0.001 0.000 1.205 25 Y CA 2.056 60.149 58.100 -0.011 0.000 1.037 25 Y CB -0.880 37.578 38.460 -0.004 0.000 0.849 25 Y HN 0.083 nan 8.280 nan 0.000 0.517 26 c N 0.770 119.479 118.600 0.181 0.000 2.388 26 c HA -0.276 4.294 4.570 0.000 0.000 0.277 26 c C 2.576 176.677 174.090 0.018 0.000 1.210 26 c CA 1.559 57.941 56.329 0.088 0.000 1.743 26 c CB -1.565 41.078 42.510 0.222 0.000 2.047 26 c HN 0.695 nan 8.230 nan 0.000 0.458 27 N N 0.453 119.239 118.700 0.144 0.000 2.149 27 N HA -0.168 4.572 4.740 0.000 0.000 0.188 27 N C 1.760 177.294 175.510 0.040 0.000 1.019 27 N CA 1.516 54.672 53.050 0.176 0.000 0.857 27 N CB -0.473 38.099 38.487 0.142 0.000 0.997 27 N HN 0.707 nan 8.380 nan 0.000 0.426 28 Q N -0.369 119.403 119.800 -0.047 0.000 2.096 28 Q HA 0.098 4.438 4.340 0.000 0.000 0.197 28 Q C 2.031 177.917 176.000 -0.189 0.000 0.964 28 Q CA 0.792 56.533 55.803 -0.103 0.000 0.838 28 Q CB 0.049 28.720 28.738 -0.112 0.000 0.906 28 Q HN 0.270 nan 8.270 nan 0.000 0.444 29 M N -0.135 119.260 119.600 -0.342 0.000 2.123 29 M HA -0.049 4.431 4.480 0.000 0.000 0.263 29 M C 2.066 178.235 176.300 -0.217 0.000 1.069 29 M CA 1.206 56.225 55.300 -0.469 0.000 1.133 29 M CB -0.498 31.489 32.600 -1.021 0.000 1.356 29 M HN 0.310 nan 8.290 nan 0.000 0.415 30 M N 0.098 119.623 119.600 -0.125 0.000 2.202 30 M HA -0.202 4.278 4.480 0.000 0.000 0.262 30 M C 1.860 178.142 176.300 -0.030 0.000 1.063 30 M CA 1.631 56.880 55.300 -0.085 0.000 1.097 30 M CB -1.153 31.274 32.600 -0.288 0.000 1.382 30 M HN 0.258 nan 8.290 nan 0.000 0.413 31 K N -0.049 120.339 120.400 -0.020 0.000 2.067 31 K HA 0.001 4.321 4.320 0.000 0.000 0.203 31 K C 1.975 178.558 176.600 -0.028 0.000 1.048 31 K CA 1.430 57.717 56.287 0.000 0.000 0.954 31 K CB -0.185 32.321 32.500 0.010 0.000 0.737 31 K HN 0.342 nan 8.250 nan 0.000 0.444 32 S N 0.920 116.581 115.700 -0.065 0.000 2.537 32 S HA -0.014 4.456 4.470 0.000 0.000 0.240 32 S C 1.526 176.084 174.600 -0.069 0.000 0.981 32 S CA 0.673 58.829 58.200 -0.074 0.000 0.948 32 S CB -0.035 63.101 63.200 -0.107 0.000 0.759 32 S HN 0.117 nan 8.310 nan 0.000 0.531 33 R N 1.095 121.559 120.500 -0.060 0.000 2.432 33 R HA 0.264 4.604 4.340 0.000 0.000 0.260 33 R C -0.381 175.903 176.300 -0.026 0.000 0.935 33 R CA 0.047 56.124 56.100 -0.038 0.000 1.080 33 R CB -1.000 29.303 30.300 0.004 0.000 1.155 33 R HN 0.511 nan 8.270 nan 0.000 0.531 34 N N 0.439 119.129 118.700 -0.017 0.000 2.738 34 N HA -0.170 4.570 4.740 0.000 0.000 0.249 34 N C 0.274 175.784 175.510 -0.000 0.000 1.047 34 N CA 0.476 53.526 53.050 -0.001 0.000 0.707 34 N CB -1.502 36.984 38.487 -0.003 0.000 0.937 34 N HN 0.230 nan 8.380 nan 0.000 0.545 35 L N -1.384 119.837 121.223 -0.003 0.000 2.513 35 L HA 0.111 4.451 4.340 0.000 0.000 0.222 35 L C 1.929 178.825 176.870 0.043 0.000 1.096 35 L CA 1.222 56.053 54.840 -0.014 0.000 0.857 35 L CB 0.047 42.063 42.059 -0.072 0.000 1.026 35 L HN 0.488 nan 8.230 nan 0.000 0.469 36 T N -4.095 110.514 114.554 0.092 0.000 3.145 36 T HA 0.046 4.396 4.350 0.000 0.000 0.255 36 T C 1.441 176.276 174.700 0.225 0.000 1.039 36 T CA -0.242 61.969 62.100 0.186 0.000 0.928 36 T CB 0.282 69.278 68.868 0.213 0.000 1.029 36 T HN 0.108 nan 8.240 nan 0.000 0.554 37 K N 2.560 123.041 120.400 0.135 0.000 1.980 37 K HA -0.213 4.107 4.320 0.000 0.000 0.223 37 K C 1.819 178.530 176.600 0.185 0.000 1.052 37 K CA 2.410 58.777 56.287 0.133 0.000 0.974 37 K CB -0.268 32.272 32.500 0.065 0.000 0.734 37 K HN 0.580 nan 8.250 nan 0.000 0.447 38 D N -0.217 120.223 120.400 0.066 0.000 2.360 38 D HA -0.020 4.620 4.640 0.000 0.000 0.210 38 D C -0.104 175.994 176.300 -0.336 0.000 1.047 38 D CA -0.001 53.977 54.000 -0.037 0.000 0.854 38 D CB 0.313 41.088 40.800 -0.040 0.000 0.936 38 D HN 0.300 nan 8.370 nan 0.000 0.514 39 R N -1.591 118.729 120.500 -0.300 0.000 3.062 39 R HA 0.321 4.661 4.340 0.000 0.000 0.279 39 R C -1.744 174.523 176.300 -0.054 0.000 1.003 39 R CA -0.724 55.092 56.100 -0.473 0.000 0.872 39 R CB -0.138 29.972 30.300 -0.316 0.000 1.280 39 R HN -0.100 nan 8.270 nan 0.000 0.516 40 c N 1.798 120.425 118.600 0.045 0.000 2.482 40 c HA 0.374 4.944 4.570 0.000 0.000 0.378 40 c C 0.297 174.482 174.090 0.158 0.000 1.284 40 c CA -0.308 56.138 56.329 0.196 0.000 1.826 40 c CB -0.127 42.486 42.510 0.172 0.000 2.473 40 c HN 0.722 nan 8.230 nan 0.000 0.562 41 K N 4.467 124.982 120.400 0.193 0.000 2.379 41 K HA 0.107 4.427 4.320 0.000 0.000 0.284 41 K C -1.544 175.179 176.600 0.204 0.000 1.044 41 K CA -0.897 55.459 56.287 0.115 0.000 0.974 41 K CB 0.762 33.274 32.500 0.020 0.000 0.962 41 K HN 0.349 nan 8.250 nan 0.000 0.474 42 P HA -0.200 nan 4.420 nan 0.000 0.215 42 P C -0.336 177.060 177.300 0.161 0.000 1.157 42 P CA 0.741 63.922 63.100 0.135 0.000 0.874 42 P CB 0.247 31.988 31.700 0.068 0.000 0.790 43 V N -1.894 118.064 119.914 0.074 0.000 2.891 43 V HA 0.603 4.723 4.120 0.000 0.000 0.304 43 V C -1.509 174.528 176.094 -0.095 0.000 1.171 43 V CA -0.591 61.717 62.300 0.014 0.000 0.943 43 V CB 2.173 34.008 31.823 0.019 0.000 1.037 43 V HN -0.081 nan 8.190 nan 0.000 0.427 44 N N 2.370 120.952 118.700 -0.197 0.000 2.774 44 N HA 0.795 5.535 4.740 0.000 0.000 0.264 44 N C -1.432 173.813 175.510 -0.443 0.000 1.415 44 N CA -0.184 52.655 53.050 -0.353 0.000 0.815 44 N CB 2.861 41.041 38.487 -0.512 0.000 1.514 44 N HN 0.689 nan 8.380 nan 0.000 0.523 45 T N 0.892 115.049 114.554 -0.663 0.000 3.032 45 T HA 0.509 4.859 4.350 0.000 0.000 0.312 45 T C -1.553 172.657 174.700 -0.816 0.000 1.078 45 T CA -0.286 61.401 62.100 -0.688 0.000 1.028 45 T CB 0.341 68.676 68.868 -0.888 0.000 1.091 45 T HN 0.260 nan 8.240 nan 0.000 0.457 46 F N 1.641 121.410 119.950 -0.301 0.000 2.482 46 F HA 0.580 5.107 4.527 0.000 0.000 0.331 46 F C 0.033 175.561 175.800 -0.453 0.000 1.115 46 F CA -1.068 56.754 58.000 -0.298 0.000 0.955 46 F CB 1.574 40.507 39.000 -0.113 0.000 1.136 46 F HN 0.191 nan 8.300 nan 0.000 0.452 47 V N 3.844 123.679 119.914 -0.131 0.000 2.364 47 V HA 0.162 4.282 4.120 0.000 0.000 0.272 47 V C 0.185 176.209 176.094 -0.117 0.000 1.036 47 V CA -0.757 61.471 62.300 -0.119 0.000 0.880 47 V CB 0.462 32.339 31.823 0.089 0.000 0.991 47 V HN 0.635 nan 8.190 nan 0.000 0.460 48 H N 3.710 122.833 119.070 0.089 0.000 2.820 48 H HA 0.398 4.954 4.556 0.000 0.000 0.291 48 H C 0.160 175.518 175.328 0.051 0.000 1.412 48 H CA -0.083 55.998 56.048 0.056 0.000 1.176 48 H CB 0.004 29.773 29.762 0.011 0.000 1.467 48 H HN 0.622 nan 8.280 nan 0.000 0.517 49 E N 0.554 120.835 120.200 0.137 0.000 2.378 49 E HA 0.245 4.595 4.350 0.000 0.000 0.265 49 E C 0.126 176.787 176.600 0.100 0.000 0.932 49 E CA -0.785 55.680 56.400 0.107 0.000 0.795 49 E CB 1.889 31.645 29.700 0.094 0.000 1.296 49 E HN 0.287 nan 8.360 nan 0.000 0.438 50 S N 0.135 115.883 115.700 0.081 0.000 2.584 50 S HA 0.032 4.502 4.470 0.000 0.000 0.270 50 S C 1.215 175.865 174.600 0.083 0.000 1.346 50 S CA -0.531 57.713 58.200 0.073 0.000 1.018 50 S CB 0.642 63.875 63.200 0.056 0.000 0.899 50 S HN 0.529 nan 8.310 nan 0.000 0.542 51 L N 2.188 123.459 121.223 0.080 0.000 2.042 51 L HA -0.009 4.331 4.340 0.000 0.000 0.210 51 L C 2.588 179.498 176.870 0.066 0.000 1.076 51 L CA 2.431 57.325 54.840 0.089 0.000 0.749 51 L CB -1.471 40.635 42.059 0.078 0.000 0.893 51 L HN 0.952 nan 8.230 nan 0.000 0.432 52 A N -0.946 121.904 122.820 0.049 0.000 1.902 52 A HA -0.232 4.089 4.320 0.000 0.000 0.217 52 A C 1.989 179.592 177.584 0.032 0.000 1.181 52 A CA 1.909 53.966 52.037 0.034 0.000 0.623 52 A CB -0.867 18.152 19.000 0.031 0.000 0.818 52 A HN 0.519 nan 8.150 nan 0.000 0.443 53 D N -0.423 120.004 120.400 0.045 0.000 2.097 53 D HA -0.103 4.537 4.640 0.000 0.000 0.195 53 D C 2.022 178.347 176.300 0.041 0.000 0.989 53 D CA 1.463 55.490 54.000 0.045 0.000 0.827 53 D CB -0.325 40.508 40.800 0.055 0.000 0.966 53 D HN 0.202 nan 8.370 nan 0.000 0.456 54 V N 0.542 120.493 119.914 0.063 0.000 2.358 54 V HA -0.214 3.906 4.120 0.000 0.000 0.246 54 V C 2.347 178.434 176.094 -0.012 0.000 1.047 54 V CA 1.476 63.818 62.300 0.069 0.000 1.035 54 V CB -0.486 31.443 31.823 0.177 0.000 0.658 54 V HN 0.219 nan 8.190 nan 0.000 0.452 55 Q N -0.093 119.698 119.800 -0.016 0.000 2.170 55 Q HA -0.117 4.223 4.340 0.000 0.000 0.203 55 Q C 2.282 178.227 176.000 -0.091 0.000 0.976 55 Q CA 1.530 57.288 55.803 -0.074 0.000 0.858 55 Q CB -0.346 28.370 28.738 -0.037 0.000 0.907 55 Q HN 0.670 nan 8.270 nan 0.000 0.433 56 A N 0.247 123.038 122.820 -0.050 0.000 2.168 56 A HA -0.051 4.269 4.320 0.000 0.000 0.215 56 A C 2.115 179.649 177.584 -0.084 0.000 1.152 56 A CA 0.586 52.596 52.037 -0.045 0.000 0.716 56 A CB -0.197 18.803 19.000 -0.000 0.000 0.794 56 A HN 0.186 nan 8.150 nan 0.000 0.465 57 V N -1.097 118.749 119.914 -0.113 0.000 2.626 57 V HA -0.262 3.858 4.120 0.000 0.000 0.252 57 V C 2.227 178.168 176.094 -0.255 0.000 1.067 57 V CA 1.694 63.906 62.300 -0.148 0.000 1.081 57 V CB -1.026 30.726 31.823 -0.119 0.000 0.686 57 V HN 0.707 nan 8.190 nan 0.000 0.468 58 c N 0.838 119.221 118.600 -0.362 0.000 2.466 58 c HA -0.016 4.554 4.570 0.000 0.000 0.283 58 c C 2.335 176.007 174.090 -0.696 0.000 1.472 58 c CA 1.076 56.981 56.329 -0.706 0.000 1.765 58 c CB -1.597 40.575 42.510 -0.564 0.000 1.724 58 c HN 0.724 nan 8.230 nan 0.000 0.560 59 S N -1.588 113.919 115.700 -0.323 0.000 2.749 59 S HA 0.237 4.707 4.470 0.000 0.000 0.246 59 S C 0.243 174.836 174.600 -0.011 0.000 1.023 59 S CA -0.454 57.666 58.200 -0.135 0.000 1.012 59 S CB 0.003 63.179 63.200 -0.040 0.000 0.942 59 S HN 0.683 nan 8.310 nan 0.000 0.531 60 Q N 1.368 121.129 119.800 -0.065 0.000 2.997 60 Q HA 0.388 4.728 4.340 0.000 0.000 0.195 60 Q C -0.452 175.527 176.000 -0.035 0.000 1.138 60 Q CA -0.931 54.781 55.803 -0.152 0.000 0.552 60 Q CB 0.310 28.717 28.738 -0.552 0.000 4.881 60 Q HN 0.275 nan 8.270 nan 0.000 0.330 61 K N 2.630 122.801 120.400 -0.382 0.000 2.351 61 K HA -0.012 4.308 4.320 0.000 0.000 0.287 61 K C -0.351 176.236 176.600 -0.022 0.000 1.068 61 K CA 0.099 56.342 56.287 -0.074 0.000 0.998 61 K CB -0.053 32.379 32.500 -0.113 0.000 0.968 61 K HN 0.384 nan 8.250 nan 0.000 0.464 62 N N 4.013 122.704 118.700 -0.015 0.000 2.452 62 N HA 0.070 4.810 4.740 0.000 0.000 0.266 62 N C -0.678 174.690 175.510 -0.236 0.000 1.175 62 N CA -0.315 52.554 53.050 -0.301 0.000 0.945 62 N CB 0.706 39.067 38.487 -0.210 0.000 1.063 62 N HN 0.343 nan 8.380 nan 0.000 0.472 63 V N 0.453 120.184 119.914 -0.306 0.000 3.130 63 V HA 0.805 4.925 4.120 0.000 0.000 0.310 63 V C -0.186 175.792 176.094 -0.193 0.000 1.158 63 V CA -1.226 60.959 62.300 -0.191 0.000 1.029 63 V CB 1.045 32.780 31.823 -0.146 0.000 1.057 63 V HN 0.663 nan 8.190 nan 0.000 0.436 64 A N 0.822 123.566 122.820 -0.127 0.000 2.401 64 A HA 0.568 4.888 4.320 0.000 0.000 0.259 64 A C 0.409 177.939 177.584 -0.090 0.000 1.103 64 A CA -0.140 51.836 52.037 -0.103 0.000 0.789 64 A CB -0.203 18.754 19.000 -0.070 0.000 1.035 64 A HN 1.166 nan 8.150 nan 0.000 0.491 65 c N 1.814 120.366 118.600 -0.080 0.000 2.656 65 c HA 0.170 4.740 4.570 0.000 0.000 0.391 65 c C 1.970 176.040 174.090 -0.033 0.000 1.300 65 c CA -0.441 55.857 56.329 -0.052 0.000 2.302 65 c CB 0.232 42.713 42.510 -0.049 0.000 2.655 65 c HN 1.019 nan 8.230 nan 0.000 0.656 66 K N 1.748 122.143 120.400 -0.008 0.000 2.281 66 K HA -0.150 4.170 4.320 0.000 0.000 0.203 66 K C 1.441 178.037 176.600 -0.007 0.000 1.046 66 K CA 1.536 57.822 56.287 -0.000 0.000 0.938 66 K CB -0.121 32.395 32.500 0.026 0.000 0.737 66 K HN 0.740 nan 8.250 nan 0.000 0.458 67 N N -0.494 118.194 118.700 -0.019 0.000 2.336 67 N HA -0.005 4.735 4.740 0.000 0.000 0.189 67 N C 1.020 176.511 175.510 -0.030 0.000 1.113 67 N CA 1.022 54.056 53.050 -0.027 0.000 0.858 67 N CB 0.915 39.376 38.487 -0.043 0.000 0.970 67 N HN 0.242 nan 8.380 nan 0.000 0.471 68 G N -0.255 108.525 108.800 -0.033 0.000 2.284 68 G HA2 -0.258 3.702 3.960 0.000 0.000 0.216 68 G HA3 -0.258 3.702 3.960 0.000 0.000 0.216 68 G C -0.126 174.750 174.900 -0.039 0.000 1.009 68 G CA -0.060 45.020 45.100 -0.033 0.000 0.625 68 G HN 0.456 nan 8.290 nan 0.000 0.501 69 Q N 0.586 120.359 119.800 -0.044 0.000 2.479 69 Q HA 0.390 4.730 4.340 0.000 0.000 0.267 69 Q C 1.730 177.697 176.000 -0.056 0.000 1.071 69 Q CA 1.040 56.816 55.803 -0.044 0.000 0.935 69 Q CB 0.531 29.241 28.738 -0.047 0.000 1.295 69 Q HN 0.548 nan 8.270 nan 0.000 0.476 70 T N -2.741 111.782 114.554 -0.051 0.000 3.069 70 T HA -0.003 4.347 4.350 0.000 0.000 0.252 70 T C 0.624 175.255 174.700 -0.115 0.000 1.053 70 T CA -0.059 61.994 62.100 -0.078 0.000 0.964 70 T CB 0.018 68.853 68.868 -0.054 0.000 1.005 70 T HN 0.625 nan 8.240 nan 0.000 0.532 71 N N 1.027 119.691 118.700 -0.061 0.000 2.597 71 N HA 0.139 4.879 4.740 0.000 0.000 0.269 71 N C -0.595 174.859 175.510 -0.094 0.000 1.204 71 N CA -0.420 52.626 53.050 -0.007 0.000 0.947 71 N CB -0.899 37.676 38.487 0.147 0.000 1.258 71 N HN 0.291 nan 8.380 nan 0.000 0.508 72 c N 0.737 119.146 118.600 -0.318 0.000 2.391 72 c HA 0.575 5.145 4.570 0.000 0.000 0.339 72 c C -0.711 173.026 174.090 -0.588 0.000 1.205 72 c CA -0.516 55.652 56.329 -0.268 0.000 1.937 72 c CB -0.126 42.286 42.510 -0.164 0.000 2.341 72 c HN 0.433 nan 8.230 nan 0.000 0.516 73 Y N 1.076 121.293 120.300 -0.138 0.000 2.442 73 Y HA 0.530 5.080 4.550 0.000 0.000 0.344 73 Y C 0.051 175.836 175.900 -0.192 0.000 0.976 73 Y CA -0.499 57.509 58.100 -0.153 0.000 1.040 73 Y CB 1.087 39.455 38.460 -0.155 0.000 1.228 73 Y HN 0.604 nan 8.280 nan 0.000 0.451 74 Q N 1.713 121.463 119.800 -0.084 0.000 2.274 74 Q HA 0.562 4.902 4.340 0.000 0.000 0.260 74 Q C -0.707 175.181 176.000 -0.186 0.000 0.974 74 Q CA -0.886 54.841 55.803 -0.126 0.000 0.876 74 Q CB 1.401 30.061 28.738 -0.130 0.000 1.297 74 Q HN 0.808 nan 8.270 nan 0.000 0.446 75 S N 2.510 118.149 115.700 -0.102 0.000 2.545 75 S HA 0.156 4.626 4.470 0.000 0.000 0.275 75 S C 0.368 175.003 174.600 0.058 0.000 1.299 75 S CA -0.507 57.637 58.200 -0.094 0.000 1.048 75 S CB 0.433 63.639 63.200 0.010 0.000 0.938 75 S HN 0.655 nan 8.310 nan 0.000 0.496 76 Y N 2.405 122.793 120.300 0.147 0.000 2.224 76 Y HA -0.001 4.550 4.550 0.000 0.000 0.289 76 Y C 1.541 177.593 175.900 0.253 0.000 1.146 76 Y CA 0.515 58.707 58.100 0.152 0.000 1.182 76 Y CB -0.700 37.812 38.460 0.087 0.000 0.983 76 Y HN 0.580 nan 8.280 nan 0.000 0.524 77 S N -0.610 115.272 115.700 0.303 0.000 2.638 77 S HA 0.395 4.865 4.470 0.000 0.000 0.298 77 S C 0.123 174.641 174.600 -0.137 0.000 1.111 77 S CA -0.789 57.480 58.200 0.115 0.000 1.027 77 S CB 1.444 64.692 63.200 0.080 0.000 1.064 77 S HN 0.275 nan 8.310 nan 0.000 0.525 78 T N 0.192 114.513 114.554 -0.389 0.000 2.913 78 T HA 0.601 4.951 4.350 0.000 0.000 0.297 78 T C -0.194 174.417 174.700 -0.150 0.000 1.029 78 T CA -0.488 61.336 62.100 -0.461 0.000 1.104 78 T CB 0.016 68.651 68.868 -0.388 0.000 0.964 78 T HN 0.474 nan 8.240 nan 0.000 0.532 79 M N 1.817 121.371 119.600 -0.078 0.000 2.602 79 M HA 0.396 4.876 4.480 0.000 0.000 0.312 79 M C 0.243 176.558 176.300 0.023 0.000 1.181 79 M CA -0.910 54.391 55.300 0.001 0.000 0.910 79 M CB 2.520 35.145 32.600 0.041 0.000 1.723 79 M HN 0.729 nan 8.290 nan 0.000 0.459 80 S N 3.007 118.740 115.700 0.054 0.000 2.481 80 S HA 0.585 5.055 4.470 0.000 0.000 0.276 80 S C -0.573 174.085 174.600 0.097 0.000 1.247 80 S CA -0.574 57.681 58.200 0.092 0.000 1.053 80 S CB -0.260 63.015 63.200 0.125 0.000 0.925 80 S HN 0.561 nan 8.310 nan 0.000 0.491 81 I N 1.702 122.313 120.570 0.069 0.000 3.466 81 I HA 0.784 4.954 4.170 0.000 0.000 0.311 81 I C -0.997 175.119 176.117 -0.001 0.000 1.155 81 I CA -0.929 60.335 61.300 -0.060 0.000 0.959 81 I CB 2.284 40.269 38.000 -0.024 0.000 1.332 81 I HN 0.365 nan 8.210 nan 0.000 0.483 82 T N 0.937 115.460 114.554 -0.052 0.000 3.071 82 T HA 0.346 4.696 4.350 0.000 0.000 0.311 82 T C -1.595 173.120 174.700 0.024 0.000 1.042 82 T CA -0.555 61.574 62.100 0.047 0.000 1.028 82 T CB 1.357 70.307 68.868 0.136 0.000 1.068 82 T HN 0.538 nan 8.240 nan 0.000 0.451 83 D N 1.841 122.256 120.400 0.025 0.000 2.198 83 D HA 0.391 5.031 4.640 0.000 0.000 0.245 83 D C -0.450 175.879 176.300 0.049 0.000 1.079 83 D CA -0.231 53.768 54.000 -0.002 0.000 0.854 83 D CB 1.381 42.185 40.800 0.008 0.000 1.148 83 D HN 0.459 nan 8.370 nan 0.000 0.456 84 c N 2.903 121.511 118.600 0.014 0.000 2.281 84 c HA 0.436 5.006 4.570 0.000 0.000 0.323 84 c C 0.455 174.612 174.090 0.111 0.000 1.270 84 c CA -0.833 55.535 56.329 0.065 0.000 1.559 84 c CB -0.056 42.419 42.510 -0.059 0.000 2.239 84 c HN 0.359 nan 8.230 nan 0.000 0.488 85 R N 1.567 122.188 120.500 0.201 0.000 2.562 85 R HA 0.407 4.747 4.340 0.000 0.000 0.298 85 R C -0.295 176.162 176.300 0.262 0.000 0.961 85 R CA -0.469 55.750 56.100 0.198 0.000 0.881 85 R CB 1.742 32.106 30.300 0.107 0.000 1.159 85 R HN 0.738 nan 8.270 nan 0.000 0.450 86 E N 2.837 123.159 120.200 0.204 0.000 2.220 86 E HA -0.004 4.346 4.350 0.000 0.000 0.272 86 E C 0.037 176.602 176.600 -0.058 0.000 1.099 86 E CA -0.239 56.134 56.400 -0.046 0.000 0.907 86 E CB 0.695 30.367 29.700 -0.047 0.000 1.022 86 E HN 0.588 nan 8.360 nan 0.000 0.428 87 T N 1.048 115.541 114.554 -0.102 0.000 2.652 87 T HA 0.140 4.490 4.350 0.000 0.000 0.319 87 T C 1.234 175.901 174.700 -0.055 0.000 1.029 87 T CA -0.116 61.951 62.100 -0.054 0.000 0.990 87 T CB 1.072 69.909 68.868 -0.051 0.000 1.098 87 T HN 0.462 nan 8.240 nan 0.000 0.520 88 G N -0.111 108.669 108.800 -0.033 0.000 2.492 88 G HA2 0.006 3.966 3.960 0.000 0.000 0.214 88 G HA3 0.006 3.966 3.960 0.000 0.000 0.214 88 G C 1.370 176.251 174.900 -0.032 0.000 1.147 88 G CA 0.404 45.488 45.100 -0.026 0.000 0.809 88 G HN 1.002 nan 8.290 nan 0.000 0.533 89 S N -0.055 115.623 115.700 -0.036 0.000 2.871 89 S HA 0.409 4.879 4.470 0.000 0.000 0.254 89 S C 0.380 174.947 174.600 -0.054 0.000 1.088 89 S CA 0.016 58.194 58.200 -0.035 0.000 1.166 89 S CB -0.013 63.171 63.200 -0.028 0.000 0.826 89 S HN 0.135 nan 8.310 nan 0.000 0.471 90 S N 0.929 116.588 115.700 -0.068 0.000 2.519 90 S HA 0.627 5.097 4.470 0.000 0.000 0.309 90 S C -1.078 173.490 174.600 -0.054 0.000 1.100 90 S CA -0.683 57.460 58.200 -0.094 0.000 1.059 90 S CB 0.737 63.828 63.200 -0.182 0.000 1.008 90 S HN 0.539 nan 8.310 nan 0.000 0.478 91 K N 3.042 123.424 120.400 -0.030 0.000 2.535 91 K HA 0.192 4.512 4.320 0.000 0.000 0.251 91 K C -1.656 174.977 176.600 0.055 0.000 0.942 91 K CA -0.728 55.570 56.287 0.019 0.000 0.798 91 K CB 1.641 34.148 32.500 0.012 0.000 1.267 91 K HN 0.676 nan 8.250 nan 0.000 0.434 92 Y N 3.604 123.886 120.300 -0.030 0.000 2.702 92 Y HA -0.006 4.544 4.550 0.000 0.000 0.336 92 Y C -1.470 174.422 175.900 -0.012 0.000 1.235 92 Y CA -0.573 57.517 58.100 -0.016 0.000 1.492 92 Y CB 0.678 39.135 38.460 -0.005 0.000 1.308 92 Y HN 0.513 nan 8.280 nan 0.000 0.589 93 P HA 0.047 nan 4.420 nan 0.000 0.241 93 P C -0.953 176.173 177.300 -0.290 0.000 1.191 93 P CA 0.761 63.358 63.100 -0.838 0.000 0.771 93 P CB 0.212 31.481 31.700 -0.717 0.000 0.929 94 N N 0.037 118.647 118.700 -0.151 0.000 2.719 94 N HA 0.134 4.874 4.740 0.000 0.000 0.243 94 N C -0.775 174.699 175.510 -0.059 0.000 1.104 94 N CA -0.231 52.770 53.050 -0.081 0.000 0.981 94 N CB -0.163 38.283 38.487 -0.069 0.000 1.290 94 N HN 0.068 nan 8.380 nan 0.000 0.513 95 c N 1.878 120.455 118.600 -0.039 0.000 2.415 95 c HA 0.687 5.258 4.570 0.000 0.000 0.369 95 c C 0.891 174.836 174.090 -0.241 0.000 1.279 95 c CA -1.046 55.202 56.329 -0.136 0.000 1.886 95 c CB -0.815 41.709 42.510 0.024 0.000 2.468 95 c HN 0.618 nan 8.230 nan 0.000 0.553 96 A N 3.406 125.976 122.820 -0.417 0.000 2.318 96 A HA 0.791 5.112 4.320 0.000 0.000 0.317 96 A C -1.297 175.996 177.584 -0.484 0.000 1.159 96 A CA -0.323 51.539 52.037 -0.292 0.000 0.799 96 A CB 0.462 19.373 19.000 -0.148 0.000 1.194 96 A HN 0.814 nan 8.150 nan 0.000 0.479 97 Y N 0.948 121.270 120.300 0.037 0.000 2.409 97 Y HA 0.421 4.972 4.550 0.000 0.000 0.343 97 Y C 0.312 176.244 175.900 0.055 0.000 0.973 97 Y CA -0.695 57.434 58.100 0.047 0.000 1.064 97 Y CB 2.221 40.717 38.460 0.060 0.000 1.207 97 Y HN 0.575 nan 8.280 nan 0.000 0.452 98 K N 2.346 122.869 120.400 0.205 0.000 2.284 98 K HA 0.290 4.610 4.320 0.000 0.000 0.287 98 K C -0.550 176.140 176.600 0.151 0.000 1.081 98 K CA -0.292 56.078 56.287 0.138 0.000 0.910 98 K CB 0.567 33.122 32.500 0.092 0.000 1.088 98 K HN 0.607 nan 8.250 nan 0.000 0.478 99 T N 2.464 117.106 114.554 0.148 0.000 2.851 99 T HA 0.131 4.481 4.350 0.000 0.000 0.298 99 T C -0.073 174.679 174.700 0.088 0.000 0.977 99 T CA -0.009 62.180 62.100 0.148 0.000 1.126 99 T CB 0.605 69.572 68.868 0.165 0.000 0.916 99 T HN 0.438 nan 8.240 nan 0.000 0.529 100 T N 3.348 117.946 114.554 0.074 0.000 3.066 100 T HA 0.302 4.652 4.350 0.000 0.000 0.318 100 T C -0.438 174.280 174.700 0.030 0.000 0.979 100 T CA -0.862 61.265 62.100 0.044 0.000 1.025 100 T CB 1.554 70.449 68.868 0.045 0.000 1.002 100 T HN 0.494 nan 8.240 nan 0.000 0.453 101 Q N 2.262 122.068 119.800 0.011 0.000 2.368 101 Q HA 0.766 5.106 4.340 0.000 0.000 0.237 101 Q C -0.581 175.430 176.000 0.018 0.000 0.987 101 Q CA -0.053 55.755 55.803 0.008 0.000 0.896 101 Q CB 0.789 29.513 28.738 -0.023 0.000 1.241 101 Q HN 0.990 nan 8.270 nan 0.000 0.485 102 A N 2.704 125.541 122.820 0.028 0.000 2.544 102 A HA 0.544 4.865 4.320 0.000 0.000 0.291 102 A C -1.642 175.959 177.584 0.028 0.000 1.055 102 A CA -0.851 51.202 52.037 0.025 0.000 0.651 102 A CB 1.053 20.070 19.000 0.029 0.000 1.296 102 A HN 0.845 nan 8.150 nan 0.000 0.431 103 N N 0.420 119.130 118.700 0.016 0.000 2.569 103 N HA 0.535 5.275 4.740 0.000 0.000 0.254 103 N C -1.257 174.243 175.510 -0.017 0.000 1.004 103 N CA -0.407 52.642 53.050 -0.002 0.000 0.904 103 N CB 1.461 39.941 38.487 -0.013 0.000 1.165 103 N HN 0.532 nan 8.380 nan 0.000 0.513 104 K N 0.758 121.148 120.400 -0.016 0.000 2.508 104 K HA 0.379 4.699 4.320 0.000 0.000 0.260 104 K C -1.015 175.568 176.600 -0.030 0.000 0.949 104 K CA -0.904 55.380 56.287 -0.005 0.000 0.834 104 K CB 1.906 34.444 32.500 0.064 0.000 1.365 104 K HN 0.374 nan 8.250 nan 0.000 0.437 105 H N 1.607 120.695 119.070 0.031 0.000 2.790 105 H HA 0.178 4.734 4.556 0.000 0.000 0.358 105 H C 0.173 175.495 175.328 -0.010 0.000 1.103 105 H CA 0.267 56.322 56.048 0.011 0.000 1.426 105 H CB 0.697 30.459 29.762 -0.001 0.000 1.424 105 H HN 0.501 nan 8.280 nan 0.000 0.599 106 I N -0.096 120.513 120.570 0.065 0.000 2.648 106 I HA 0.537 4.707 4.170 0.000 0.000 0.304 106 I C -0.619 175.375 176.117 -0.206 0.000 1.009 106 I CA -0.973 60.275 61.300 -0.087 0.000 1.114 106 I CB 1.859 39.823 38.000 -0.060 0.000 1.293 106 I HN 0.314 nan 8.210 nan 0.000 0.449 107 I N 5.664 125.988 120.570 -0.411 0.000 2.466 107 I HA 0.558 4.728 4.170 0.000 0.000 0.289 107 I C -0.489 175.333 176.117 -0.491 0.000 1.026 107 I CA -0.952 60.145 61.300 -0.339 0.000 1.078 107 I CB 1.952 39.812 38.000 -0.233 0.000 1.249 107 I HN 0.585 nan 8.210 nan 0.000 0.429 108 V N 2.344 122.079 119.914 -0.299 0.000 3.040 108 V HA 0.926 5.046 4.120 0.000 0.000 0.312 108 V C -0.236 175.805 176.094 -0.088 0.000 1.115 108 V CA -0.813 61.334 62.300 -0.254 0.000 0.998 108 V CB 1.821 33.468 31.823 -0.293 0.000 1.042 108 V HN 0.764 nan 8.190 nan 0.000 0.433 109 A N 1.531 124.339 122.820 -0.021 0.000 2.274 109 A HA 0.758 5.078 4.320 0.000 0.000 0.309 109 A C -0.129 177.390 177.584 -0.110 0.000 1.226 109 A CA -0.321 51.727 52.037 0.019 0.000 0.853 109 A CB 0.172 19.242 19.000 0.115 0.000 1.146 109 A HN 1.146 nan 8.150 nan 0.000 0.518 110 c N 2.045 120.547 118.600 -0.164 0.000 2.493 110 c HA 0.897 5.467 4.570 0.000 0.000 0.326 110 c C -0.043 173.738 174.090 -0.514 0.000 1.200 110 c CA -0.425 55.590 56.329 -0.524 0.000 1.739 110 c CB 0.715 42.605 42.510 -1.033 0.000 2.300 110 c HN 1.006 nan 8.230 nan 0.000 0.500 111 E N 0.969 120.919 120.200 -0.417 0.000 2.409 111 E HA 0.635 4.985 4.350 0.000 0.000 0.280 111 E C -0.356 176.317 176.600 0.122 0.000 1.079 111 E CA -0.387 56.033 56.400 0.033 0.000 0.840 111 E CB 1.088 30.829 29.700 0.068 0.000 1.309 111 E HN 1.558 nan 8.360 nan 0.000 0.447 112 G N 0.948 109.878 108.800 0.217 0.000 2.631 112 G HA2 -0.026 3.934 3.960 0.000 0.000 0.504 112 G HA3 -0.026 3.934 3.960 0.000 0.000 0.504 112 G C -1.294 173.696 174.900 0.151 0.000 1.306 112 G CA -0.306 44.877 45.100 0.138 0.000 0.897 112 G HN 0.802 nan 8.290 nan 0.000 0.520 113 N N 1.294 120.043 118.700 0.082 0.000 2.577 113 N HA 0.580 5.320 4.740 0.000 0.000 0.275 113 N C -1.424 174.112 175.510 0.042 0.000 1.091 113 N CA -0.881 52.203 53.050 0.057 0.000 0.843 113 N CB 1.138 39.642 38.487 0.029 0.000 1.295 113 N HN 0.765 nan 8.380 nan 0.000 0.530 114 P HA 0.135 nan 4.420 nan 0.000 0.272 114 P C -0.838 176.531 177.300 0.114 0.000 1.240 114 P CA -0.207 62.930 63.100 0.062 0.000 0.791 114 P CB 0.617 32.339 31.700 0.038 0.000 0.978 115 Y N 1.706 121.972 120.300 -0.057 0.000 2.624 115 Y HA 0.301 4.852 4.550 0.000 0.000 0.354 115 Y C 0.230 176.063 175.900 -0.112 0.000 1.051 115 Y CA -0.478 57.572 58.100 -0.083 0.000 1.377 115 Y CB -0.437 37.959 38.460 -0.107 0.000 1.168 115 Y HN 0.187 nan 8.280 nan 0.000 0.525 116 V N 4.196 123.989 119.914 -0.202 0.000 3.040 116 V HA 0.707 4.827 4.120 0.000 0.000 0.312 116 V C -2.908 172.955 176.094 -0.384 0.000 1.115 116 V CA -3.386 58.762 62.300 -0.255 0.000 0.998 116 V CB 2.033 33.779 31.823 -0.129 0.000 1.042 116 V HN 0.443 nan 8.190 nan 0.000 0.433 117 P HA 0.237 nan 4.420 nan 0.000 0.267 117 P C 0.429 177.373 177.300 -0.594 0.000 1.205 117 P CA 0.255 62.939 63.100 -0.694 0.000 0.765 117 P CB 0.970 31.965 31.700 -1.176 0.000 0.828 118 V N 0.254 119.986 119.914 -0.304 0.000 3.432 118 V HA 0.419 4.539 4.120 0.000 0.000 0.298 118 V C -0.156 176.088 176.094 0.250 0.000 1.464 118 V CA 0.162 62.461 62.300 -0.003 0.000 1.046 118 V CB -0.830 31.002 31.823 0.015 0.000 0.887 118 V HN 0.588 nan 8.190 nan 0.000 0.441 119 H N -0.289 118.847 119.070 0.109 0.000 3.112 119 H HA 0.521 5.077 4.556 0.000 0.000 0.347 119 H C -2.114 173.372 175.328 0.264 0.000 1.188 119 H CA -0.708 55.493 56.048 0.255 0.000 1.240 119 H CB 1.824 31.646 29.762 0.100 0.000 1.920 119 H HN 0.155 nan 8.280 nan 0.000 0.535 120 F N 4.741 124.388 119.950 -0.506 0.000 2.334 120 F HA 0.231 4.758 4.527 0.000 0.000 0.367 120 F C 0.470 175.831 175.800 -0.731 0.000 1.115 120 F CA -0.240 57.456 58.000 -0.507 0.000 1.116 120 F CB 0.856 39.286 39.000 -0.950 0.000 1.230 120 F HN 0.774 nan 8.300 nan 0.000 0.484 121 D N 3.632 123.710 120.400 -0.537 0.000 2.137 121 D HA 0.285 4.925 4.640 0.000 0.000 0.202 121 D C 0.090 176.321 176.300 -0.114 0.000 0.970 121 D CA 1.433 55.317 54.000 -0.193 0.000 0.837 121 D CB 0.401 41.183 40.800 -0.030 0.000 0.981 121 D HN 0.606 nan 8.370 nan 0.000 0.475 122 A N -1.427 121.221 122.820 -0.286 0.000 2.456 122 A HA 0.562 4.882 4.320 0.000 0.000 0.294 122 A C -1.559 175.974 177.584 -0.085 0.000 1.057 122 A CA -0.292 51.716 52.037 -0.048 0.000 0.623 122 A CB 0.656 19.640 19.000 -0.026 0.000 1.338 122 A HN 0.172 nan 8.150 nan 0.000 0.464 123 S N -0.384 115.373 115.700 0.095 0.000 2.614 123 S HA 0.775 5.245 4.470 0.000 0.000 0.288 123 S C -0.275 174.372 174.600 0.078 0.000 1.137 123 S CA 0.005 58.273 58.200 0.113 0.000 0.992 123 S CB 0.700 64.035 63.200 0.225 0.000 1.026 123 S HN 2.222 nan 8.310 nan 0.000 0.486 124 V N 0.000 119.961 119.914 0.078 0.000 2.409 124 V HA 0.000 4.120 4.120 0.000 0.000 0.244 124 V CA 0.000 62.347 62.300 0.078 0.000 1.235 124 V CB 0.000 31.843 31.823 0.033 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556