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 2h5z_1_A DATA FIRST_RESID 1 DATA SEQUENCE KTFTRcSLAR EMYALGVPKS ELPQWTcIAE HESSYRTNVV GPTNSNGSND DATA SEQUENCE YGIFQINNYY WcQPSNGRFS YNEcHLScDA LLTDNISNSV TcARKIKSQQ DATA SEQUENCE GWTAWSTWKY cSGSLPSIND cF 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 0.000 176.580 176.600 -0.034 0.000 0.988 1 K CA 0.000 56.257 56.287 -0.050 0.000 0.838 1 K CB 0.000 32.450 32.500 -0.084 0.000 1.064 2 T N 1.341 115.836 114.554 -0.098 0.000 2.841 2 T HA 0.630 5.265 4.350 0.475 0.000 0.285 2 T C -0.473 174.143 174.700 -0.140 0.000 0.991 2 T CA -0.414 61.674 62.100 -0.020 0.000 0.966 2 T CB 0.916 69.797 68.868 0.023 0.000 0.962 2 T HN 0.125 nan 8.240 nan 0.000 0.438 3 F N 2.007 121.958 119.950 0.002 0.000 2.362 3 F HA 0.610 5.435 4.527 0.497 0.000 0.311 3 F C 1.490 177.083 175.800 -0.345 0.000 1.161 3 F CA -0.362 57.568 58.000 -0.117 0.000 1.085 3 F CB 1.175 40.136 39.000 -0.065 0.000 1.311 3 F HN 0.563 nan 8.300 nan 0.000 0.524 4 T N -2.198 112.211 114.554 -0.242 0.000 2.942 4 T HA 0.353 4.988 4.350 0.475 0.000 0.289 4 T C 0.950 175.267 174.700 -0.638 0.000 1.044 4 T CA -0.892 60.886 62.100 -0.536 0.000 1.023 4 T CB 1.804 70.523 68.868 -0.247 0.000 1.123 4 T HN 0.660 nan 8.240 nan 0.000 0.512 5 R N -0.241 119.862 120.500 -0.661 0.000 2.133 5 R HA -0.177 4.448 4.340 0.475 0.000 0.245 5 R C 2.074 178.311 176.300 -0.105 0.000 1.137 5 R CA 2.543 58.494 56.100 -0.248 0.000 0.947 5 R CB -1.022 29.256 30.300 -0.036 0.000 0.865 5 R HN 0.813 nan 8.270 nan 0.000 0.437 6 c N -0.048 118.481 118.600 -0.118 0.000 2.457 6 c HA -0.025 4.830 4.570 0.475 0.000 0.278 6 c C 3.094 177.121 174.090 -0.105 0.000 1.309 6 c CA 0.973 57.227 56.329 -0.125 0.000 1.735 6 c CB -0.753 41.667 42.510 -0.151 0.000 1.992 6 c HN 0.779 nan 8.230 nan 0.000 0.493 7 S N 1.166 116.848 115.700 -0.030 0.000 2.382 7 S HA -0.165 4.590 4.470 0.475 0.000 0.228 7 S C 1.744 176.476 174.600 0.220 0.000 1.027 7 S CA 1.510 59.775 58.200 0.108 0.000 0.991 7 S CB -0.635 62.654 63.200 0.148 0.000 0.823 7 S HN 0.487 nan 8.310 nan 0.000 0.469 8 L N 2.058 123.354 121.223 0.122 0.000 2.072 8 L HA 0.279 4.904 4.340 0.475 0.000 0.205 8 L C 2.701 179.554 176.870 -0.027 0.000 1.079 8 L CA 1.620 56.352 54.840 -0.180 0.000 0.752 8 L CB -1.278 40.654 42.059 -0.212 0.000 0.906 8 L HN 0.327 nan 8.230 nan 0.000 0.436 9 A N -0.150 122.708 122.820 0.063 0.000 1.883 9 A HA -0.254 4.351 4.320 0.475 0.000 0.217 9 A C 2.437 180.164 177.584 0.238 0.000 1.186 9 A CA 2.047 54.196 52.037 0.186 0.000 0.624 9 A CB -0.604 18.498 19.000 0.170 0.000 0.822 9 A HN 0.516 nan 8.150 nan 0.000 0.444 10 R N -0.600 119.908 120.500 0.015 0.000 2.073 10 R HA -0.123 4.502 4.340 0.475 0.000 0.234 10 R C 2.241 178.666 176.300 0.208 0.000 1.134 10 R CA 1.590 57.719 56.100 0.048 0.000 0.952 10 R CB -0.349 29.895 30.300 -0.094 0.000 0.850 10 R HN 0.670 nan 8.270 nan 0.000 0.433 11 E N 0.255 120.536 120.200 0.136 0.000 2.077 11 E HA -0.188 4.447 4.350 0.475 0.000 0.193 11 E C 2.082 178.733 176.600 0.084 0.000 0.989 11 E CA 1.296 57.765 56.400 0.115 0.000 0.800 11 E CB -0.016 29.751 29.700 0.111 0.000 0.746 11 E HN 0.341 nan 8.360 nan 0.000 0.452 12 M N -0.326 119.319 119.600 0.075 0.000 2.132 12 M HA -0.165 4.600 4.480 0.475 0.000 0.263 12 M C 2.287 178.650 176.300 0.105 0.000 1.065 12 M CA 1.207 56.532 55.300 0.041 0.000 1.122 12 M CB -0.401 32.213 32.600 0.024 0.000 1.365 12 M HN 0.148 nan 8.290 nan 0.000 0.411 13 Y N 1.400 121.785 120.300 0.141 0.000 2.114 13 Y HA -0.306 4.500 4.550 0.427 0.000 0.282 13 Y C 2.413 178.376 175.900 0.105 0.000 1.165 13 Y CA 1.867 60.058 58.100 0.152 0.000 1.148 13 Y CB -0.563 38.089 38.460 0.320 0.000 0.972 13 Y HN 0.190 nan 8.280 nan 0.000 0.504 14 A N 0.005 122.891 122.820 0.110 0.000 1.940 14 A HA -0.168 4.437 4.320 0.475 0.000 0.219 14 A C 2.174 179.702 177.584 -0.094 0.000 1.176 14 A CA 1.912 53.948 52.037 -0.003 0.000 0.631 14 A CB -1.083 17.978 19.000 0.101 0.000 0.814 14 A HN 0.561 nan 8.150 nan 0.000 0.446 15 L N -1.877 119.307 121.223 -0.065 0.000 2.591 15 L HA 0.226 4.851 4.340 0.475 0.000 0.228 15 L C 1.609 178.415 176.870 -0.108 0.000 1.133 15 L CA 0.600 55.398 54.840 -0.070 0.000 0.880 15 L CB 0.141 42.169 42.059 -0.051 0.000 1.033 15 L HN 0.601 nan 8.230 nan 0.000 0.450 16 G N -0.731 107.971 108.800 -0.164 0.000 2.205 16 G HA2 -0.201 4.044 3.960 0.475 0.000 0.180 16 G HA3 -0.201 4.044 3.960 0.475 0.000 0.180 16 G C 0.137 174.968 174.900 -0.114 0.000 1.004 16 G CA -0.294 44.705 45.100 -0.168 0.000 0.670 16 G HN -0.004 nan 8.290 nan 0.000 0.496 17 V N 2.851 122.722 119.914 -0.071 0.000 2.521 17 V HA 0.363 4.768 4.120 0.475 0.000 0.286 17 V C -1.412 174.754 176.094 0.121 0.000 1.034 17 V CA -0.985 61.332 62.300 0.028 0.000 1.045 17 V CB 0.991 32.824 31.823 0.017 0.000 0.974 17 V HN 0.186 nan 8.190 nan 0.000 0.480 18 P HA 0.167 nan 4.420 nan 0.000 0.268 18 P C 0.528 177.953 177.300 0.208 0.000 1.204 18 P CA -0.223 62.972 63.100 0.159 0.000 0.768 18 P CB 0.558 32.332 31.700 0.124 0.000 0.842 19 K N 1.446 121.944 120.400 0.164 0.000 2.211 19 K HA -0.141 4.464 4.320 0.475 0.000 0.204 19 K C 1.935 178.590 176.600 0.091 0.000 1.047 19 K CA 1.882 58.200 56.287 0.051 0.000 0.935 19 K CB -0.372 31.995 32.500 -0.221 0.000 0.728 19 K HN 0.565 nan 8.250 nan 0.000 0.452 20 S N 1.064 116.823 115.700 0.098 0.000 2.419 20 S HA -0.182 4.573 4.470 0.475 0.000 0.235 20 S C 1.584 176.276 174.600 0.152 0.000 1.019 20 S CA 1.208 59.470 58.200 0.102 0.000 0.982 20 S CB -0.152 63.103 63.200 0.092 0.000 0.789 20 S HN 0.360 nan 8.310 nan 0.000 0.490 21 E N 0.560 120.901 120.200 0.236 0.000 2.452 21 E HA 0.255 4.890 4.350 0.475 0.000 0.197 21 E C 1.724 178.520 176.600 0.326 0.000 1.022 21 E CA -0.004 56.588 56.400 0.319 0.000 0.890 21 E CB -0.078 29.922 29.700 0.499 0.000 0.918 21 E HN 0.508 nan 8.360 nan 0.000 0.496 22 L N 1.026 122.451 121.223 0.337 0.000 2.093 22 L HA -0.093 4.532 4.340 0.475 0.000 0.208 22 L C -0.666 176.351 176.870 0.244 0.000 1.085 22 L CA 1.179 56.240 54.840 0.369 0.000 0.755 22 L CB -1.437 40.829 42.059 0.346 0.000 0.904 22 L HN 0.073 nan 8.230 nan 0.000 0.435 23 P HA -0.166 nan 4.420 nan 0.000 0.216 23 P C 1.372 178.668 177.300 -0.008 0.000 1.153 23 P CA 1.126 64.269 63.100 0.072 0.000 0.848 23 P CB 0.079 31.795 31.700 0.027 0.000 0.787 24 Q N -1.449 118.261 119.800 -0.150 0.000 2.020 24 Q HA -0.163 4.462 4.340 0.475 0.000 0.202 24 Q C 2.116 177.898 176.000 -0.363 0.000 0.982 24 Q CA 1.820 57.349 55.803 -0.456 0.000 0.838 24 Q CB -1.382 26.672 28.738 -1.140 0.000 0.899 24 Q HN 0.362 nan 8.270 nan 0.000 0.423 25 W N 0.554 121.802 121.300 -0.086 0.000 2.321 25 W HA -0.235 4.528 4.660 0.172 0.000 0.306 25 W C 2.484 179.089 176.519 0.144 0.000 1.217 25 W CA 1.624 58.986 57.345 0.028 0.000 1.257 25 W CB -0.585 28.940 29.460 0.108 0.000 1.145 25 W HN 0.322 nan 8.180 nan 0.000 0.509 26 T N -3.617 111.170 114.554 0.387 0.000 2.904 26 T HA -0.231 4.404 4.350 0.475 0.000 0.267 26 T C 1.753 176.588 174.700 0.226 0.000 1.059 26 T CA 1.144 63.470 62.100 0.377 0.000 1.137 26 T CB -1.157 67.930 68.868 0.364 0.000 0.879 26 T HN 0.303 nan 8.240 nan 0.000 0.467 27 c N 1.126 119.808 118.600 0.137 0.000 2.413 27 c HA 0.036 4.891 4.570 0.475 0.000 0.276 27 c C 2.630 176.790 174.090 0.117 0.000 1.236 27 c CA 0.471 56.856 56.329 0.093 0.000 1.735 27 c CB -1.520 41.004 42.510 0.024 0.000 2.031 27 c HN 0.638 nan 8.230 nan 0.000 0.474 28 I N 1.370 121.988 120.570 0.080 0.000 2.163 28 I HA -0.194 4.261 4.170 0.475 0.000 0.243 28 I C 2.880 179.078 176.117 0.135 0.000 1.085 28 I CA 1.780 63.130 61.300 0.084 0.000 1.347 28 I CB -0.636 37.283 38.000 -0.135 0.000 1.044 28 I HN 0.443 nan 8.210 nan 0.000 0.408 29 A N 0.174 123.085 122.820 0.152 0.000 1.902 29 A HA -0.282 4.323 4.320 0.475 0.000 0.217 29 A C 2.295 179.631 177.584 -0.413 0.000 1.181 29 A CA 2.003 54.003 52.037 -0.062 0.000 0.623 29 A CB -0.712 18.242 19.000 -0.077 0.000 0.818 29 A HN 0.493 nan 8.150 nan 0.000 0.443 30 E N -1.105 118.686 120.200 -0.682 0.000 2.070 30 E HA -0.267 4.368 4.350 0.475 0.000 0.197 30 E C 1.984 178.356 176.600 -0.381 0.000 1.004 30 E CA 1.430 57.347 56.400 -0.806 0.000 0.805 30 E CB -0.228 29.152 29.700 -0.533 0.000 0.744 30 E HN 0.766 nan 8.360 nan 0.000 0.451 31 H N -0.189 118.774 119.070 -0.177 0.000 2.357 31 H HA -0.052 4.786 4.556 0.470 0.000 0.301 31 H C 2.111 177.425 175.328 -0.024 0.000 1.082 31 H CA 1.270 57.264 56.048 -0.090 0.000 1.342 31 H CB 0.278 30.026 29.762 -0.022 0.000 1.389 31 H HN 0.219 nan 8.280 nan 0.000 0.511 32 E N 0.350 120.637 120.200 0.144 0.000 2.072 32 E HA -0.067 4.568 4.350 0.475 0.000 0.190 32 E C 1.741 178.386 176.600 0.074 0.000 0.982 32 E CA 1.345 57.846 56.400 0.169 0.000 0.803 32 E CB 0.093 29.956 29.700 0.271 0.000 0.755 32 E HN 0.461 nan 8.360 nan 0.000 0.453 33 S N -1.678 114.011 115.700 -0.019 0.000 2.820 33 S HA 0.137 4.892 4.470 0.475 0.000 0.265 33 S C 0.406 174.974 174.600 -0.054 0.000 1.043 33 S CA 0.100 58.286 58.200 -0.023 0.000 1.245 33 S CB 0.543 63.729 63.200 -0.024 0.000 1.187 33 S HN -0.048 nan 8.310 nan 0.000 0.673 34 S N 1.365 116.982 115.700 -0.138 0.000 3.521 34 S HA -0.249 4.506 4.470 0.475 0.000 0.362 34 S C 0.047 174.646 174.600 -0.002 0.000 1.044 34 S CA 1.088 59.202 58.200 -0.143 0.000 1.091 34 S CB -2.171 61.013 63.200 -0.027 0.000 0.908 34 S HN 1.013 nan 8.310 nan 0.000 0.473 35 Y N -3.095 117.216 120.300 0.019 0.000 4.841 35 Y HA -0.266 4.561 4.550 0.462 0.000 0.242 35 Y C 0.760 176.713 175.900 0.089 0.000 1.002 35 Y CA 0.917 59.048 58.100 0.053 0.000 2.011 35 Y CB -1.762 36.766 38.460 0.112 0.000 1.554 35 Y HN 0.487 nan 8.280 nan 0.000 0.618 36 R N 0.613 121.196 120.500 0.137 0.000 2.340 36 R HA 0.351 4.976 4.340 0.475 0.000 0.300 36 R C 1.421 177.774 176.300 0.088 0.000 1.069 36 R CA 0.540 56.705 56.100 0.108 0.000 0.984 36 R CB 0.708 31.044 30.300 0.060 0.000 1.003 36 R HN 0.349 nan 8.270 nan 0.000 0.459 37 T N -1.761 112.861 114.554 0.114 0.000 3.014 37 T HA -0.110 4.525 4.350 0.475 0.000 0.263 37 T C 1.141 175.888 174.700 0.078 0.000 1.078 37 T CA 0.641 62.800 62.100 0.099 0.000 1.135 37 T CB -0.042 68.915 68.868 0.149 0.000 0.895 37 T HN 0.605 nan 8.240 nan 0.000 0.480 38 N N 1.838 120.578 118.700 0.066 0.000 2.295 38 N HA 0.098 5.123 4.740 0.475 0.000 0.221 38 N C -0.389 175.150 175.510 0.048 0.000 1.129 38 N CA -0.323 52.766 53.050 0.065 0.000 0.836 38 N CB -0.212 38.307 38.487 0.053 0.000 1.040 38 N HN 0.314 nan 8.380 nan 0.000 0.494 39 V N 0.616 120.551 119.914 0.036 0.000 2.498 39 V HA 0.303 4.708 4.120 0.475 0.000 0.279 39 V C 0.344 176.403 176.094 -0.058 0.000 1.048 39 V CA -0.937 61.363 62.300 -0.001 0.000 0.967 39 V CB 1.400 33.226 31.823 0.004 0.000 0.988 39 V HN -0.033 nan 8.190 nan 0.000 0.473 40 V N 4.312 124.146 119.914 -0.135 0.000 2.370 40 V HA 0.609 5.014 4.120 0.475 0.000 0.283 40 V C 0.984 176.955 176.094 -0.206 0.000 1.023 40 V CA -0.180 61.910 62.300 -0.349 0.000 0.857 40 V CB 1.187 32.755 31.823 -0.425 0.000 0.985 40 V HN 1.027 nan 8.190 nan 0.000 0.443 41 G N 5.828 114.522 108.800 -0.176 0.000 2.634 41 G HA2 0.445 4.690 3.960 0.475 0.000 0.255 41 G HA3 0.445 4.690 3.960 0.475 0.000 0.255 41 G C -2.412 172.455 174.900 -0.055 0.000 1.205 41 G CA -0.998 44.064 45.100 -0.063 0.000 0.884 41 G HN 0.571 nan 8.290 nan 0.000 0.549 42 P HA 0.097 nan 4.420 nan 0.000 0.267 42 P C 0.213 177.517 177.300 0.006 0.000 1.200 42 P CA 0.001 63.100 63.100 -0.002 0.000 0.772 42 P CB 0.232 31.941 31.700 0.014 0.000 0.855 43 T N 3.197 117.757 114.554 0.009 0.000 2.902 43 T HA 0.061 4.696 4.350 0.475 0.000 0.301 43 T C 0.692 175.410 174.700 0.029 0.000 1.012 43 T CA -0.021 62.091 62.100 0.021 0.000 1.151 43 T CB -0.392 68.490 68.868 0.022 0.000 0.946 43 T HN 0.346 nan 8.240 nan 0.000 0.542 44 N N 1.592 120.316 118.700 0.040 0.000 2.399 44 N HA 0.040 5.065 4.740 0.475 0.000 0.250 44 N C 1.675 177.199 175.510 0.025 0.000 1.272 44 N CA -0.124 52.951 53.050 0.042 0.000 0.928 44 N CB 0.673 39.197 38.487 0.061 0.000 1.158 44 N HN 0.712 nan 8.380 nan 0.000 0.463 45 S N 0.261 115.975 115.700 0.023 0.000 2.440 45 S HA -0.202 4.553 4.470 0.475 0.000 0.238 45 S C 1.010 175.606 174.600 -0.006 0.000 1.010 45 S CA 1.162 59.369 58.200 0.011 0.000 0.972 45 S CB -0.365 62.844 63.200 0.015 0.000 0.774 45 S HN 0.733 nan 8.310 nan 0.000 0.501 46 N N 0.899 119.588 118.700 -0.018 0.000 2.270 46 N HA 0.234 5.259 4.740 0.475 0.000 0.198 46 N C 1.193 176.662 175.510 -0.068 0.000 1.117 46 N CA 0.589 53.600 53.050 -0.064 0.000 0.845 46 N CB -0.340 38.080 38.487 -0.113 0.000 0.980 46 N HN 0.610 nan 8.380 nan 0.000 0.486 47 G N -0.138 108.649 108.800 -0.022 0.000 2.179 47 G HA2 -0.321 3.924 3.960 0.475 0.000 0.260 47 G HA3 -0.321 3.924 3.960 0.475 0.000 0.260 47 G C 0.162 175.076 174.900 0.024 0.000 0.977 47 G CA 0.572 45.671 45.100 -0.002 0.000 0.641 47 G HN 0.865 nan 8.290 nan 0.000 0.533 48 S N -0.604 115.111 115.700 0.025 0.000 2.645 48 S HA 0.688 5.443 4.470 0.475 0.000 0.266 48 S C -0.084 174.584 174.600 0.113 0.000 1.258 48 S CA 0.115 58.370 58.200 0.092 0.000 0.990 48 S CB 1.661 64.928 63.200 0.112 0.000 0.967 48 S HN 0.484 nan 8.310 nan 0.000 0.556 49 N N 0.012 118.820 118.700 0.181 0.000 2.229 49 N HA 0.456 5.481 4.740 0.475 0.000 0.298 49 N C -1.953 173.666 175.510 0.181 0.000 1.114 49 N CA -0.781 52.334 53.050 0.108 0.000 0.776 49 N CB 1.554 40.044 38.487 0.006 0.000 1.501 49 N HN 0.604 nan 8.380 nan 0.000 0.474 50 D N 0.573 121.003 120.400 0.051 0.000 2.181 50 D HA 0.291 5.216 4.640 0.475 0.000 0.248 50 D C -0.906 175.367 176.300 -0.046 0.000 1.020 50 D CA 0.114 54.209 54.000 0.157 0.000 0.891 50 D CB 1.401 42.303 40.800 0.169 0.000 1.187 50 D HN 0.371 nan 8.370 nan 0.000 0.443 51 Y N -0.109 120.286 120.300 0.159 0.000 2.361 51 Y HA 0.478 5.311 4.550 0.473 0.000 0.337 51 Y C 0.968 176.952 175.900 0.141 0.000 0.965 51 Y CA -0.106 58.074 58.100 0.133 0.000 1.091 51 Y CB 2.043 40.576 38.460 0.122 0.000 1.182 51 Y HN 0.702 nan 8.280 nan 0.000 0.450 52 G N 2.095 111.009 108.800 0.189 0.000 2.660 52 G HA2 -0.271 3.974 3.960 0.475 0.000 0.215 52 G HA3 -0.271 3.974 3.960 0.475 0.000 0.215 52 G C 0.569 175.508 174.900 0.066 0.000 1.345 52 G CA -0.183 45.001 45.100 0.141 0.000 0.877 52 G HN 0.826 nan 8.290 nan 0.000 0.549 53 I N -0.831 119.700 120.570 -0.065 0.000 2.361 53 I HA 0.025 4.480 4.170 0.475 0.000 0.251 53 I C 1.846 177.763 176.117 -0.333 0.000 1.133 53 I CA 1.702 62.838 61.300 -0.274 0.000 1.413 53 I CB -0.139 37.553 38.000 -0.512 0.000 1.073 53 I HN 0.361 nan 8.210 nan 0.000 0.424 54 F N 0.825 120.889 119.950 0.191 0.000 2.664 54 F HA 0.246 5.063 4.527 0.483 0.000 0.303 54 F C 0.608 176.679 175.800 0.451 0.000 1.092 54 F CA -0.578 57.613 58.000 0.318 0.000 1.305 54 F CB -0.290 38.928 39.000 0.363 0.000 1.054 54 F HN -0.021 nan 8.300 nan 0.000 0.565 55 Q N 1.159 121.202 119.800 0.405 0.000 2.447 55 Q HA -0.208 4.417 4.340 0.475 0.000 0.348 55 Q C -0.289 175.933 176.000 0.370 0.000 1.421 55 Q CA 0.648 56.657 55.803 0.343 0.000 0.978 55 Q CB -1.663 27.258 28.738 0.305 0.000 1.191 55 Q HN 0.483 nan 8.270 nan 0.000 0.371 56 I N 1.070 121.860 120.570 0.367 0.000 2.395 56 I HA 0.123 4.578 4.170 0.475 0.000 0.289 56 I C 1.239 177.588 176.117 0.387 0.000 1.023 56 I CA -0.213 61.264 61.300 0.294 0.000 1.350 56 I CB 0.843 38.997 38.000 0.256 0.000 1.409 56 I HN 0.180 nan 8.210 nan 0.000 0.507 57 N N 5.365 124.338 118.700 0.455 0.000 2.497 57 N HA -0.007 5.018 4.740 0.475 0.000 0.271 57 N C 0.522 176.277 175.510 0.408 0.000 1.142 57 N CA -0.310 53.015 53.050 0.458 0.000 0.965 57 N CB 0.783 39.575 38.487 0.508 0.000 1.077 57 N HN 0.626 nan 8.380 nan 0.000 0.462 58 N N 3.570 122.477 118.700 0.346 0.000 2.461 58 N HA -0.154 4.871 4.740 0.475 0.000 0.188 58 N C 0.763 176.313 175.510 0.067 0.000 1.134 58 N CA 0.529 53.685 53.050 0.176 0.000 0.878 58 N CB -0.330 38.276 38.487 0.199 0.000 0.972 58 N HN 0.620 nan 8.380 nan 0.000 0.456 59 Y N -0.338 119.908 120.300 -0.090 0.000 2.479 59 Y HA 0.171 5.005 4.550 0.474 0.000 0.283 59 Y C 0.846 176.428 175.900 -0.530 0.000 1.109 59 Y CA 0.723 58.623 58.100 -0.334 0.000 1.239 59 Y CB 0.189 38.419 38.460 -0.383 0.000 1.108 59 Y HN -0.086 nan 8.280 nan 0.000 0.548 60 Y N -3.106 117.085 120.300 -0.182 0.000 2.522 60 Y HA 0.076 4.911 4.550 0.475 0.000 0.277 60 Y C 1.031 176.455 175.900 -0.794 0.000 1.104 60 Y CA 0.561 58.280 58.100 -0.636 0.000 1.260 60 Y CB -0.247 37.610 38.460 -1.005 0.000 1.151 60 Y HN 0.097 nan 8.280 nan 0.000 0.539 61 W N -1.801 119.531 121.300 0.054 0.000 2.942 61 W HA 0.304 5.259 4.660 0.493 0.000 0.260 61 W C 0.201 176.677 176.519 -0.071 0.000 1.101 61 W CA -0.144 57.198 57.345 -0.005 0.000 1.436 61 W CB 0.396 29.876 29.460 0.035 0.000 0.883 61 W HN -0.090 nan 8.180 nan 0.000 0.646 62 c N -0.333 118.332 118.600 0.108 0.000 3.080 62 c HA 0.746 5.601 4.570 0.475 0.000 0.307 62 c C -0.467 173.545 174.090 -0.130 0.000 1.311 62 c CA -1.086 55.235 56.329 -0.014 0.000 1.533 62 c CB 1.142 43.642 42.510 -0.017 0.000 1.970 62 c HN 0.130 nan 8.230 nan 0.000 0.467 63 Q N 1.638 121.348 119.800 -0.149 0.000 2.360 63 Q HA 0.530 5.155 4.340 0.475 0.000 0.254 63 Q C -2.634 173.259 176.000 -0.178 0.000 0.975 63 Q CA -1.559 54.137 55.803 -0.179 0.000 0.912 63 Q CB 0.797 29.447 28.738 -0.148 0.000 1.212 63 Q HN 0.593 nan 8.270 nan 0.000 0.452 64 P HA -0.057 nan 4.420 nan 0.000 0.261 64 P C 0.114 177.357 177.300 -0.095 0.000 1.183 64 P CA 0.373 63.386 63.100 -0.145 0.000 0.761 64 P CB 0.790 32.453 31.700 -0.062 0.000 0.785 65 S N 2.467 118.117 115.700 -0.083 0.000 2.500 65 S HA -0.176 4.579 4.470 0.475 0.000 0.239 65 S C 1.281 175.871 174.600 -0.016 0.000 0.989 65 S CA 1.071 59.246 58.200 -0.041 0.000 0.951 65 S CB -0.994 62.190 63.200 -0.026 0.000 0.759 65 S HN 0.517 nan 8.310 nan 0.000 0.523 66 N N 1.146 119.842 118.700 -0.006 0.000 2.461 66 N HA 0.230 5.255 4.740 0.475 0.000 0.188 66 N C 1.269 176.782 175.510 0.006 0.000 1.134 66 N CA 0.803 53.859 53.050 0.011 0.000 0.878 66 N CB -0.469 38.037 38.487 0.031 0.000 0.972 66 N HN 0.589 nan 8.380 nan 0.000 0.456 67 G N -0.058 108.736 108.800 -0.009 0.000 2.213 67 G HA2 -0.329 3.916 3.960 0.475 0.000 0.236 67 G HA3 -0.329 3.916 3.960 0.475 0.000 0.236 67 G C 0.092 174.993 174.900 0.001 0.000 0.991 67 G CA -0.019 45.076 45.100 -0.007 0.000 0.629 67 G HN 0.612 nan 8.290 nan 0.000 0.517 68 R N 0.312 120.817 120.500 0.009 0.000 2.494 68 R HA 0.197 4.822 4.340 0.475 0.000 0.291 68 R C 0.507 176.812 176.300 0.009 0.000 0.953 68 R CA -0.327 55.795 56.100 0.037 0.000 1.098 68 R CB -0.229 30.100 30.300 0.048 0.000 0.911 68 R HN 0.344 nan 8.270 nan 0.000 0.407 69 F N 3.611 123.523 119.950 -0.062 0.000 2.623 69 F HA -0.020 4.793 4.527 0.477 0.000 0.386 69 F C 0.000 175.659 175.800 -0.235 0.000 1.068 69 F CA 1.307 59.218 58.000 -0.149 0.000 1.265 69 F CB 0.592 39.496 39.000 -0.160 0.000 1.026 69 F HN 0.421 nan 8.300 nan 0.000 0.568 70 S N 4.461 119.281 115.700 -1.467 0.000 2.541 70 S HA 0.331 5.086 4.470 0.475 0.000 0.271 70 S C 0.132 173.721 174.600 -1.686 0.000 1.133 70 S CA -0.744 56.613 58.200 -1.404 0.000 0.876 70 S CB 0.680 63.493 63.200 -0.645 0.000 1.105 70 S HN 0.572 nan 8.310 nan 0.000 0.470 71 Y N 2.656 122.259 120.300 -1.162 0.000 2.403 71 Y HA 0.061 4.896 4.550 0.475 0.000 0.291 71 Y C 1.669 177.254 175.900 -0.525 0.000 1.143 71 Y CA 1.421 59.102 58.100 -0.699 0.000 1.257 71 Y CB -0.269 37.875 38.460 -0.527 0.000 0.984 71 Y HN 0.850 nan 8.280 nan 0.000 0.550 72 N N 1.123 119.596 118.700 -0.378 0.000 2.699 72 N HA -0.269 4.756 4.740 0.475 0.000 0.256 72 N C 0.738 176.046 175.510 -0.337 0.000 0.993 72 N CA 0.834 53.717 53.050 -0.278 0.000 0.759 72 N CB -0.905 37.423 38.487 -0.265 0.000 0.906 72 N HN 0.432 nan 8.380 nan 0.000 0.541 73 E N -0.688 119.360 120.200 -0.254 0.000 2.347 73 E HA 0.076 4.711 4.350 0.475 0.000 0.196 73 E C 1.231 177.747 176.600 -0.141 0.000 1.008 73 E CA 1.403 57.652 56.400 -0.251 0.000 0.852 73 E CB -0.359 29.191 29.700 -0.251 0.000 0.783 73 E HN 0.615 nan 8.360 nan 0.000 0.505 74 c N -0.177 118.454 118.600 0.051 0.000 2.618 74 c HA 0.166 5.021 4.570 0.475 0.000 0.264 74 c C -0.003 174.146 174.090 0.099 0.000 1.334 74 c CA 0.489 56.888 56.329 0.117 0.000 1.731 74 c CB -1.661 40.954 42.510 0.174 0.000 1.852 74 c HN 0.614 nan 8.230 nan 0.000 0.566 75 H N -0.654 118.452 119.070 0.060 0.000 2.819 75 H HA -0.061 4.779 4.556 0.473 0.000 0.323 75 H C -0.815 174.520 175.328 0.012 0.000 1.243 75 H CA 0.678 56.738 56.048 0.019 0.000 1.163 75 H CB -1.836 27.939 29.762 0.020 0.000 1.493 75 H HN 0.456 nan 8.280 nan 0.000 0.434 76 L N -3.548 117.710 121.223 0.058 0.000 2.582 76 L HA 0.616 5.241 4.340 0.475 0.000 0.257 76 L C 0.160 177.018 176.870 -0.019 0.000 0.974 76 L CA -0.972 53.888 54.840 0.033 0.000 0.851 76 L CB 1.654 43.741 42.059 0.047 0.000 1.424 76 L HN 0.053 nan 8.230 nan 0.000 0.412 77 S N -0.310 115.372 115.700 -0.030 0.000 2.558 77 S HA 0.049 4.804 4.470 0.475 0.000 0.293 77 S C 1.402 175.936 174.600 -0.109 0.000 1.292 77 S CA 0.022 58.180 58.200 -0.071 0.000 1.063 77 S CB 0.218 63.389 63.200 -0.047 0.000 0.831 77 S HN 0.784 nan 8.310 nan 0.000 0.499 78 c N 3.824 122.284 118.600 -0.234 0.000 2.403 78 c HA -0.084 4.771 4.570 0.475 0.000 0.282 78 c C 2.175 176.113 174.090 -0.254 0.000 1.297 78 c CA 0.482 56.546 56.329 -0.441 0.000 1.785 78 c CB -1.302 40.532 42.510 -1.126 0.000 1.963 78 c HN 0.834 nan 8.230 nan 0.000 0.507 79 D N 1.019 121.339 120.400 -0.133 0.000 2.144 79 D HA -0.062 4.864 4.640 0.475 0.000 0.200 79 D C 2.303 178.622 176.300 0.032 0.000 0.978 79 D CA 1.507 55.505 54.000 -0.003 0.000 0.833 79 D CB -0.488 40.318 40.800 0.009 0.000 0.961 79 D HN 0.517 nan 8.370 nan 0.000 0.470 80 A N 0.671 123.498 122.820 0.011 0.000 2.084 80 A HA -0.135 4.470 4.320 0.475 0.000 0.221 80 A C 2.144 179.766 177.584 0.063 0.000 1.161 80 A CA 0.863 52.921 52.037 0.034 0.000 0.653 80 A CB -0.643 18.372 19.000 0.025 0.000 0.802 80 A HN 0.258 nan 8.150 nan 0.000 0.457 81 L N -1.206 120.065 121.223 0.079 0.000 2.591 81 L HA 0.176 4.801 4.340 0.475 0.000 0.228 81 L C 1.205 178.168 176.870 0.155 0.000 1.133 81 L CA 0.041 54.959 54.840 0.131 0.000 0.880 81 L CB -0.004 42.161 42.059 0.176 0.000 1.033 81 L HN 0.303 nan 8.230 nan 0.000 0.450 82 L N -0.769 120.539 121.223 0.141 0.000 2.808 82 L HA 0.151 4.776 4.340 0.475 0.000 0.246 82 L C 1.007 177.938 176.870 0.101 0.000 1.153 82 L CA -0.171 54.754 54.840 0.141 0.000 0.956 82 L CB 0.092 42.252 42.059 0.169 0.000 1.270 82 L HN 0.225 nan 8.230 nan 0.000 0.528 83 T N -4.555 110.053 114.554 0.090 0.000 2.868 83 T HA 0.085 4.720 4.350 0.475 0.000 0.292 83 T C 0.749 175.500 174.700 0.085 0.000 1.028 83 T CA -0.597 61.548 62.100 0.075 0.000 1.059 83 T CB 1.355 70.262 68.868 0.065 0.000 0.991 83 T HN -0.063 nan 8.240 nan 0.000 0.531 84 D N 0.412 120.853 120.400 0.069 0.000 2.178 84 D HA -0.066 4.859 4.640 0.475 0.000 0.201 84 D C 0.778 177.153 176.300 0.125 0.000 0.980 84 D CA 1.055 55.099 54.000 0.074 0.000 0.842 84 D CB -0.340 40.476 40.800 0.026 0.000 0.948 84 D HN 0.625 nan 8.370 nan 0.000 0.472 85 N N 1.074 119.835 118.700 0.101 0.000 2.405 85 N HA -0.002 5.023 4.740 0.475 0.000 0.260 85 N C 0.911 176.485 175.510 0.108 0.000 1.152 85 N CA -0.124 52.991 53.050 0.109 0.000 0.948 85 N CB 0.328 38.858 38.487 0.071 0.000 1.111 85 N HN 0.168 nan 8.380 nan 0.000 0.485 86 I N 0.688 121.331 120.570 0.122 0.000 3.564 86 I HA 0.025 4.480 4.170 0.475 0.000 0.294 86 I C 1.723 177.866 176.117 0.043 0.000 1.289 86 I CA -0.009 61.327 61.300 0.061 0.000 1.325 86 I CB -0.141 37.832 38.000 -0.045 0.000 1.039 86 I HN 0.329 nan 8.210 nan 0.000 0.474 87 S N 2.659 118.385 115.700 0.043 0.000 2.368 87 S HA -0.257 4.498 4.470 0.475 0.000 0.226 87 S C 1.886 176.501 174.600 0.024 0.000 1.044 87 S CA 2.493 60.707 58.200 0.023 0.000 1.062 87 S CB -0.390 62.825 63.200 0.025 0.000 0.931 87 S HN 0.638 nan 8.310 nan 0.000 0.440 88 N N 0.858 119.584 118.700 0.043 0.000 2.142 88 N HA 0.014 5.039 4.740 0.475 0.000 0.186 88 N C 2.009 177.560 175.510 0.069 0.000 1.023 88 N CA 1.394 54.474 53.050 0.050 0.000 0.852 88 N CB -0.876 37.645 38.487 0.056 0.000 0.998 88 N HN 0.365 nan 8.380 nan 0.000 0.424 89 S N 0.265 116.026 115.700 0.102 0.000 2.382 89 S HA -0.048 4.707 4.470 0.475 0.000 0.228 89 S C 2.197 176.902 174.600 0.176 0.000 1.027 89 S CA 0.599 58.911 58.200 0.186 0.000 0.991 89 S CB -0.142 63.187 63.200 0.214 0.000 0.823 89 S HN 0.086 nan 8.310 nan 0.000 0.469 90 V N 1.584 121.547 119.914 0.082 0.000 2.307 90 V HA -0.173 4.232 4.120 0.475 0.000 0.245 90 V C 2.512 178.487 176.094 -0.199 0.000 1.045 90 V CA 2.118 64.357 62.300 -0.101 0.000 1.024 90 V CB -1.323 30.430 31.823 -0.116 0.000 0.651 90 V HN 0.501 nan 8.190 nan 0.000 0.449 91 T N -1.155 113.343 114.554 -0.093 0.000 2.746 91 T HA -0.267 4.368 4.350 0.475 0.000 0.267 91 T C 1.966 176.625 174.700 -0.069 0.000 1.039 91 T CA 1.829 63.883 62.100 -0.077 0.000 1.142 91 T CB -0.613 68.241 68.868 -0.024 0.000 0.866 91 T HN 0.626 nan 8.240 nan 0.000 0.444 92 c N 1.768 120.349 118.600 -0.031 0.000 2.462 92 c HA 0.124 4.979 4.570 0.475 0.000 0.278 92 c C 3.153 177.172 174.090 -0.118 0.000 1.253 92 c CA 0.770 57.083 56.329 -0.027 0.000 1.713 92 c CB -1.515 41.020 42.510 0.040 0.000 2.049 92 c HN 0.598 nan 8.230 nan 0.000 0.477 93 A N 0.793 123.555 122.820 -0.096 0.000 1.903 93 A HA -0.280 4.325 4.320 0.475 0.000 0.219 93 A C 2.294 179.861 177.584 -0.027 0.000 1.191 93 A CA 2.189 54.183 52.037 -0.073 0.000 0.638 93 A CB -0.780 17.858 19.000 -0.604 0.000 0.823 93 A HN 0.788 nan 8.150 nan 0.000 0.451 94 R N -0.844 119.520 120.500 -0.227 0.000 2.096 94 R HA -0.116 4.509 4.340 0.475 0.000 0.235 94 R C 2.395 178.655 176.300 -0.068 0.000 1.127 94 R CA 1.536 57.578 56.100 -0.096 0.000 0.968 94 R CB -0.265 29.941 30.300 -0.156 0.000 0.861 94 R HN 0.665 nan 8.270 nan 0.000 0.440 95 K N 1.165 121.508 120.400 -0.095 0.000 2.057 95 K HA -0.099 4.506 4.320 0.475 0.000 0.206 95 K C 1.987 178.491 176.600 -0.160 0.000 1.050 95 K CA 1.126 57.368 56.287 -0.075 0.000 0.935 95 K CB 0.005 32.501 32.500 -0.007 0.000 0.715 95 K HN 0.074 nan 8.250 nan 0.000 0.439 96 I N 1.345 121.686 120.570 -0.382 0.000 2.179 96 I HA -0.297 4.158 4.170 0.475 0.000 0.242 96 I C 2.575 178.503 176.117 -0.315 0.000 1.088 96 I CA 1.358 62.220 61.300 -0.730 0.000 1.357 96 I CB -0.268 37.020 38.000 -1.187 0.000 1.051 96 I HN 0.225 nan 8.210 nan 0.000 0.409 97 K N 1.078 121.424 120.400 -0.090 0.000 2.063 97 K HA -0.240 4.365 4.320 0.475 0.000 0.208 97 K C 2.306 178.749 176.600 -0.262 0.000 1.048 97 K CA 2.059 58.227 56.287 -0.198 0.000 0.928 97 K CB -0.138 32.128 32.500 -0.390 0.000 0.713 97 K HN 0.397 nan 8.250 nan 0.000 0.442 98 S N -0.043 115.553 115.700 -0.174 0.000 2.399 98 S HA -0.186 4.569 4.470 0.475 0.000 0.231 98 S C 1.895 176.436 174.600 -0.099 0.000 1.022 98 S CA 1.137 59.256 58.200 -0.136 0.000 0.983 98 S CB -0.178 62.974 63.200 -0.081 0.000 0.803 98 S HN 0.461 nan 8.310 nan 0.000 0.480 99 Q N 0.124 119.884 119.800 -0.067 0.000 2.200 99 Q HA 0.181 4.806 4.340 0.475 0.000 0.197 99 Q C 2.010 177.991 176.000 -0.032 0.000 0.953 99 Q CA 0.847 56.647 55.803 -0.005 0.000 0.851 99 Q CB 0.010 28.821 28.738 0.122 0.000 0.938 99 Q HN 0.654 nan 8.270 nan 0.000 0.488 100 Q N -0.695 119.068 119.800 -0.063 0.000 2.189 100 Q HA 0.235 4.860 4.340 0.475 0.000 0.223 100 Q C 0.025 175.946 176.000 -0.133 0.000 0.828 100 Q CA 0.198 55.956 55.803 -0.074 0.000 0.967 100 Q CB 1.876 30.592 28.738 -0.036 0.000 1.139 100 Q HN 0.326 nan 8.270 nan 0.000 0.497 101 G N 0.287 108.963 108.800 -0.207 0.000 2.781 101 G HA2 -0.276 3.969 3.960 0.475 0.000 0.683 101 G HA3 -0.276 3.969 3.960 0.475 0.000 0.683 101 G C -0.142 174.588 174.900 -0.283 0.000 1.390 101 G CA -0.295 44.610 45.100 -0.326 0.000 0.850 101 G HN 0.406 nan 8.290 nan 0.000 0.557 102 W N -0.122 120.876 121.300 -0.502 0.000 2.308 102 W HA -0.146 4.708 4.660 0.323 0.000 0.301 102 W C 3.073 179.333 176.519 -0.432 0.000 1.220 102 W CA 2.217 59.096 57.345 -0.776 0.000 1.240 102 W CB -0.583 27.500 29.460 -2.294 0.000 1.142 102 W HN 1.043 nan 8.180 nan 0.000 0.521 103 T N -1.774 112.655 114.554 -0.209 0.000 2.918 103 T HA -0.185 4.450 4.350 0.475 0.000 0.271 103 T C 1.685 176.445 174.700 0.100 0.000 1.104 103 T CA 1.232 63.369 62.100 0.061 0.000 1.114 103 T CB -0.671 68.235 68.868 0.063 0.000 0.855 103 T HN 0.196 nan 8.240 nan 0.000 0.518 104 A N 0.526 123.356 122.820 0.017 0.000 2.070 104 A HA 0.082 4.687 4.320 0.475 0.000 0.220 104 A C 1.086 178.562 177.584 -0.180 0.000 1.159 104 A CA 0.171 52.115 52.037 -0.155 0.000 0.656 104 A CB -0.579 18.171 19.000 -0.417 0.000 0.800 104 A HN 0.732 nan 8.150 nan 0.000 0.453 105 W N 0.819 122.182 121.300 0.105 0.000 2.351 105 W HA 0.262 5.229 4.660 0.512 0.000 0.311 105 W C 1.367 178.001 176.519 0.192 0.000 1.168 105 W CA -0.069 57.382 57.345 0.177 0.000 1.200 105 W CB 0.909 30.507 29.460 0.231 0.000 1.221 105 W HN 0.475 nan 8.180 nan 0.000 0.519 106 S N 0.352 116.247 115.700 0.325 0.000 2.383 106 S HA -0.254 4.501 4.470 0.475 0.000 0.229 106 S C 1.646 176.378 174.600 0.220 0.000 1.030 106 S CA 2.138 60.474 58.200 0.227 0.000 1.002 106 S CB -0.856 62.455 63.200 0.185 0.000 0.829 106 S HN 0.581 nan 8.310 nan 0.000 0.467 107 T N -2.640 112.110 114.554 0.327 0.000 3.113 107 T HA -0.024 4.611 4.350 0.475 0.000 0.263 107 T C 1.385 176.173 174.700 0.147 0.000 1.143 107 T CA 0.413 62.672 62.100 0.265 0.000 1.090 107 T CB -0.874 68.152 68.868 0.264 0.000 0.922 107 T HN 0.681 nan 8.240 nan 0.000 0.521 108 W N 3.712 125.043 121.300 0.053 0.000 2.331 108 W HA -0.243 4.690 4.660 0.455 0.000 0.291 108 W C 1.881 178.307 176.519 -0.155 0.000 1.214 108 W CA 1.556 58.875 57.345 -0.043 0.000 1.228 108 W CB -0.081 29.431 29.460 0.086 0.000 1.135 108 W HN 0.479 nan 8.180 nan 0.000 0.537 109 K N -0.463 119.734 120.400 -0.339 0.000 2.280 109 K HA -0.244 4.361 4.320 0.475 0.000 0.202 109 K C 1.326 177.519 176.600 -0.678 0.000 1.047 109 K CA 1.675 57.630 56.287 -0.553 0.000 0.942 109 K CB -1.163 31.047 32.500 -0.482 0.000 0.739 109 K HN 0.207 nan 8.250 nan 0.000 0.457 110 Y N 0.280 120.335 120.300 -0.409 0.000 2.503 110 Y HA 0.105 4.937 4.550 0.470 0.000 0.278 110 Y C 1.779 177.427 175.900 -0.420 0.000 1.111 110 Y CA -0.156 57.710 58.100 -0.391 0.000 1.270 110 Y CB 0.213 38.335 38.460 -0.563 0.000 1.063 110 Y HN 0.136 nan 8.280 nan 0.000 0.548 111 c N -0.441 117.873 118.600 -0.477 0.000 2.974 111 c HA 0.135 4.990 4.570 0.475 0.000 0.282 111 c C 2.176 175.582 174.090 -1.139 0.000 1.292 111 c CA 0.521 56.510 56.329 -0.566 0.000 1.710 111 c CB -1.308 41.011 42.510 -0.318 0.000 2.036 111 c HN 0.545 nan 8.230 nan 0.000 0.629 112 S N 0.084 114.962 115.700 -1.370 0.000 2.548 112 S HA 0.224 4.979 4.470 0.475 0.000 0.215 112 S C 0.999 175.242 174.600 -0.595 0.000 0.976 112 S CA 0.442 57.765 58.200 -1.462 0.000 0.908 112 S CB 0.066 62.435 63.200 -1.384 0.000 0.781 112 S HN 0.532 nan 8.310 nan 0.000 0.519 113 G N 0.983 109.524 108.800 -0.432 0.000 2.508 113 G HA2 0.418 4.663 3.960 0.475 0.000 0.278 113 G HA3 0.418 4.663 3.960 0.475 0.000 0.278 113 G C -0.479 174.318 174.900 -0.172 0.000 1.389 113 G CA -0.733 44.227 45.100 -0.234 0.000 1.050 113 G HN 0.296 nan 8.290 nan 0.000 0.522 114 S N 0.534 116.170 115.700 -0.107 0.000 3.530 114 S HA 0.234 4.989 4.470 0.475 0.000 0.279 114 S C 0.525 175.088 174.600 -0.062 0.000 1.280 114 S CA -0.239 57.919 58.200 -0.070 0.000 0.946 114 S CB -0.749 62.424 63.200 -0.045 0.000 1.501 114 S HN 0.268 nan 8.310 nan 0.000 0.498 115 L N 4.312 125.492 121.223 -0.072 0.000 2.452 115 L HA 0.276 4.901 4.340 0.475 0.000 0.267 115 L C -1.422 175.436 176.870 -0.020 0.000 1.188 115 L CA -1.776 53.032 54.840 -0.053 0.000 0.821 115 L CB -0.061 41.956 42.059 -0.070 0.000 1.102 115 L HN 0.285 nan 8.230 nan 0.000 0.470 116 P HA -0.026 nan 4.420 nan 0.000 0.268 116 P C -0.299 177.016 177.300 0.025 0.000 1.208 116 P CA -0.200 62.906 63.100 0.010 0.000 0.777 116 P CB 0.677 32.386 31.700 0.017 0.000 0.875 117 S N 0.909 116.626 115.700 0.028 0.000 2.563 117 S HA -0.023 4.732 4.470 0.475 0.000 0.284 117 S C 1.105 175.748 174.600 0.071 0.000 1.331 117 S CA -0.376 57.849 58.200 0.042 0.000 1.047 117 S CB -0.246 62.975 63.200 0.035 0.000 0.859 117 S HN 0.427 nan 8.310 nan 0.000 0.514 118 I N 3.780 124.412 120.570 0.104 0.000 3.883 118 I HA 0.183 4.638 4.170 0.475 0.000 0.326 118 I C 1.370 177.639 176.117 0.254 0.000 1.283 118 I CA 0.304 61.713 61.300 0.182 0.000 1.161 118 I CB -0.238 37.911 38.000 0.248 0.000 1.012 118 I HN 0.591 nan 8.210 nan 0.000 0.421 119 N N 1.463 120.261 118.700 0.162 0.000 2.149 119 N HA -0.211 4.814 4.740 0.475 0.000 0.188 119 N C 1.446 177.056 175.510 0.166 0.000 1.019 119 N CA 1.703 54.853 53.050 0.167 0.000 0.857 119 N CB -0.444 38.084 38.487 0.069 0.000 0.997 119 N HN 0.538 nan 8.380 nan 0.000 0.426 120 D N -0.093 120.363 120.400 0.094 0.000 2.265 120 D HA -0.114 4.811 4.640 0.475 0.000 0.208 120 D C 1.279 177.576 176.300 -0.006 0.000 0.977 120 D CA 0.562 54.586 54.000 0.039 0.000 0.871 120 D CB -0.771 40.040 40.800 0.020 0.000 0.925 120 D HN 0.224 nan 8.370 nan 0.000 0.485 121 c N -0.475 118.114 118.600 -0.019 0.000 2.500 121 c HA 0.202 5.057 4.570 0.475 0.000 0.273 121 c C 0.870 174.591 174.090 -0.615 0.000 1.428 121 c CA -0.411 55.742 56.329 -0.292 0.000 1.766 121 c CB -1.436 40.847 42.510 -0.380 0.000 1.817 121 c HN 0.117 nan 8.230 nan 0.000 0.543 122 F N 0.000 119.917 119.950 -0.056 0.000 2.286 122 F HA 0.000 4.806 4.527 0.466 0.000 0.279 122 F CA 0.000 57.950 58.000 -0.083 0.000 1.383 122 F CB 0.000 38.906 39.000 -0.157 0.000 1.145 122 F HN 0.000 nan 8.300 nan 0.000 0.574