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 3bkr_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALKTDQILDK LNEKLAQVDR SKRSFTVILF VHLRQEGKVV RSVVLDFNDL DATA SEQUENCE KISEIELAVT STADYPAERI DASITIDDND FYLVATKETS FAALIEQGKV DATA SEQUENCE DITGNKQAFL TLDEKFRNK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.576 177.584 -0.014 0.000 1.274 2 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 2 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 3 L N 1.984 123.201 121.223 -0.011 0.000 2.331 3 L HA 0.448 4.786 4.340 -0.002 0.000 0.275 3 L C 1.596 178.453 176.870 -0.021 0.000 1.022 3 L CA -0.882 53.952 54.840 -0.009 0.000 0.812 3 L CB 1.850 43.911 42.059 0.003 0.000 1.257 3 L HN 0.849 nan 8.230 nan 0.000 0.435 4 K N 1.040 121.409 120.400 -0.052 0.000 2.103 4 K HA -0.147 4.171 4.320 -0.002 0.000 0.207 4 K C 1.603 178.167 176.600 -0.060 0.000 1.048 4 K CA 1.969 58.161 56.287 -0.158 0.000 0.930 4 K CB -0.188 32.164 32.500 -0.247 0.000 0.716 4 K HN 0.641 nan 8.250 nan 0.000 0.444 5 T N 1.420 116.047 114.554 0.120 0.000 2.849 5 T HA -0.126 4.223 4.350 -0.002 0.000 0.270 5 T C 0.890 175.721 174.700 0.219 0.000 1.066 5 T CA 1.518 63.797 62.100 0.299 0.000 1.130 5 T CB -0.398 68.632 68.868 0.269 0.000 0.864 5 T HN 0.325 nan 8.240 nan 0.000 0.481 6 D N 1.421 121.886 120.400 0.108 0.000 2.221 6 D HA -0.091 4.547 4.640 -0.002 0.000 0.204 6 D C 2.136 178.500 176.300 0.108 0.000 0.982 6 D CA 0.976 55.025 54.000 0.082 0.000 0.857 6 D CB -0.201 40.621 40.800 0.037 0.000 0.934 6 D HN 0.526 nan 8.370 nan 0.000 0.475 7 Q N -0.661 119.218 119.800 0.133 0.000 2.436 7 Q HA -0.021 4.317 4.340 -0.002 0.000 0.209 7 Q C 1.447 177.589 176.000 0.237 0.000 0.965 7 Q CA 0.350 56.250 55.803 0.162 0.000 0.910 7 Q CB 0.371 29.184 28.738 0.125 0.000 0.980 7 Q HN 0.192 nan 8.270 nan 0.000 0.491 8 I N -0.772 119.962 120.570 0.274 0.000 4.227 8 I HA 0.021 4.190 4.170 -0.002 0.000 0.334 8 I C 1.117 177.318 176.117 0.141 0.000 1.341 8 I CA 0.228 61.643 61.300 0.191 0.000 1.123 8 I CB 0.447 38.516 38.000 0.115 0.000 1.097 8 I HN 0.088 nan 8.210 nan 0.000 0.399 9 L N 0.069 121.377 121.223 0.143 0.000 2.079 9 L HA -0.204 4.134 4.340 -0.002 0.000 0.210 9 L C 1.897 178.815 176.870 0.081 0.000 1.081 9 L CA 1.339 56.245 54.840 0.110 0.000 0.752 9 L CB -0.705 41.406 42.059 0.086 0.000 0.896 9 L HN 0.212 nan 8.230 nan 0.000 0.433 10 D N 0.138 120.582 120.400 0.073 0.000 2.097 10 D HA -0.207 4.431 4.640 -0.002 0.000 0.195 10 D C 2.135 178.472 176.300 0.061 0.000 0.989 10 D CA 1.251 55.286 54.000 0.058 0.000 0.827 10 D CB -0.007 40.824 40.800 0.051 0.000 0.966 10 D HN 0.100 nan 8.370 nan 0.000 0.456 11 K N 0.546 120.988 120.400 0.069 0.000 2.097 11 K HA -0.022 4.297 4.320 -0.002 0.000 0.206 11 K C 2.184 178.837 176.600 0.089 0.000 1.049 11 K CA 0.611 56.940 56.287 0.069 0.000 0.933 11 K CB -0.261 32.277 32.500 0.063 0.000 0.717 11 K HN 0.090 nan 8.250 nan 0.000 0.442 12 L N 0.593 121.877 121.223 0.101 0.000 2.083 12 L HA -0.191 4.147 4.340 -0.002 0.000 0.209 12 L C 1.881 178.805 176.870 0.090 0.000 1.083 12 L CA 1.057 55.967 54.840 0.116 0.000 0.752 12 L CB -0.604 41.516 42.059 0.102 0.000 0.899 12 L HN 0.251 nan 8.230 nan 0.000 0.433 13 N N -0.026 118.713 118.700 0.065 0.000 2.244 13 N HA -0.203 4.536 4.740 -0.002 0.000 0.183 13 N C 1.756 177.296 175.510 0.050 0.000 1.016 13 N CA 1.022 54.100 53.050 0.046 0.000 0.866 13 N CB -0.068 38.440 38.487 0.035 0.000 0.980 13 N HN 0.402 nan 8.380 nan 0.000 0.430 14 E N 1.087 121.321 120.200 0.055 0.000 2.072 14 E HA -0.140 4.209 4.350 -0.002 0.000 0.191 14 E C 1.385 178.023 176.600 0.062 0.000 0.985 14 E CA 1.026 57.457 56.400 0.051 0.000 0.801 14 E CB 0.154 29.882 29.700 0.046 0.000 0.750 14 E HN 0.289 nan 8.360 nan 0.000 0.452 15 K N 0.262 120.713 120.400 0.086 0.000 2.057 15 K HA -0.117 4.202 4.320 -0.002 0.000 0.207 15 K C 2.310 178.976 176.600 0.111 0.000 1.049 15 K CA 1.078 57.430 56.287 0.107 0.000 0.931 15 K CB -0.134 32.468 32.500 0.171 0.000 0.714 15 K HN 0.182 nan 8.250 nan 0.000 0.440 16 L N 0.668 121.953 121.223 0.104 0.000 2.079 16 L HA -0.194 4.144 4.340 -0.002 0.000 0.210 16 L C 2.538 179.450 176.870 0.070 0.000 1.081 16 L CA 1.122 56.016 54.840 0.089 0.000 0.752 16 L CB -0.550 41.535 42.059 0.044 0.000 0.896 16 L HN 0.219 nan 8.230 nan 0.000 0.433 17 A N -1.088 121.765 122.820 0.055 0.000 2.070 17 A HA -0.174 4.144 4.320 -0.002 0.000 0.220 17 A C 2.140 179.751 177.584 0.046 0.000 1.159 17 A CA 1.141 53.204 52.037 0.043 0.000 0.656 17 A CB -0.211 18.810 19.000 0.035 0.000 0.800 17 A HN 0.384 nan 8.150 nan 0.000 0.453 18 Q N -0.373 119.459 119.800 0.053 0.000 2.424 18 Q HA 0.129 4.467 4.340 -0.002 0.000 0.204 18 Q C 0.333 176.366 176.000 0.056 0.000 0.933 18 Q CA 0.146 55.977 55.803 0.048 0.000 0.929 18 Q CB -0.286 28.478 28.738 0.043 0.000 1.037 18 Q HN 0.410 nan 8.270 nan 0.000 0.511 19 V N 2.875 122.833 119.914 0.074 0.000 2.655 19 V HA -0.049 4.069 4.120 -0.002 0.000 0.300 19 V C 0.449 176.584 176.094 0.068 0.000 1.044 19 V CA -0.484 61.866 62.300 0.085 0.000 1.095 19 V CB 0.639 32.536 31.823 0.124 0.000 0.952 19 V HN 0.126 nan 8.190 nan 0.000 0.485 20 D N 3.638 124.074 120.400 0.061 0.000 2.450 20 D HA 0.060 4.698 4.640 -0.002 0.000 0.247 20 D C 0.954 177.287 176.300 0.056 0.000 1.162 20 D CA -0.047 53.983 54.000 0.049 0.000 0.879 20 D CB 0.904 41.729 40.800 0.042 0.000 1.163 20 D HN 0.346 nan 8.370 nan 0.000 0.472 21 R N 1.353 121.881 120.500 0.047 0.000 2.246 21 R HA 0.001 4.339 4.340 -0.002 0.000 0.199 21 R C 2.161 178.485 176.300 0.040 0.000 0.984 21 R CA 0.885 57.012 56.100 0.046 0.000 1.015 21 R CB -0.157 30.166 30.300 0.038 0.000 0.930 21 R HN 0.518 nan 8.270 nan 0.000 0.475 22 S N -0.165 115.556 115.700 0.035 0.000 2.406 22 S HA 0.003 4.472 4.470 -0.002 0.000 0.228 22 S C 0.582 175.201 174.600 0.031 0.000 1.020 22 S CA 0.660 58.877 58.200 0.029 0.000 0.965 22 S CB 0.123 63.338 63.200 0.024 0.000 0.798 22 S HN 0.060 nan 8.310 nan 0.000 0.488 23 K N 1.742 122.164 120.400 0.037 0.000 2.687 23 K HA 0.352 4.671 4.320 -0.002 0.000 0.197 23 K C -1.125 175.505 176.600 0.050 0.000 1.049 23 K CA -0.503 55.806 56.287 0.037 0.000 1.030 23 K CB 0.997 33.516 32.500 0.031 0.000 1.261 23 K HN 0.071 nan 8.250 nan 0.000 0.565 24 R N 1.214 121.747 120.500 0.054 0.000 2.308 24 R HA 0.153 4.492 4.340 -0.002 0.000 0.305 24 R C 0.916 177.258 176.300 0.070 0.000 1.053 24 R CA -0.144 55.999 56.100 0.072 0.000 0.957 24 R CB 1.232 31.573 30.300 0.069 0.000 1.022 24 R HN 0.639 nan 8.270 nan 0.000 0.461 25 S N 1.241 116.999 115.700 0.096 0.000 2.651 25 S HA 0.161 4.629 4.470 -0.002 0.000 0.259 25 S C 0.036 174.722 174.600 0.143 0.000 1.073 25 S CA -0.357 57.899 58.200 0.094 0.000 1.090 25 S CB 0.311 63.558 63.200 0.078 0.000 1.042 25 S HN 0.409 nan 8.310 nan 0.000 0.581 26 F N 3.930 123.872 119.950 -0.013 0.000 2.366 26 F HA 0.606 5.131 4.527 -0.003 0.000 0.366 26 F C 0.375 176.174 175.800 -0.003 0.000 1.096 26 F CA -0.126 57.838 58.000 -0.060 0.000 1.060 26 F CB 1.811 40.731 39.000 -0.133 0.000 1.282 26 F HN 0.176 nan 8.300 nan 0.000 0.450 27 T N 2.324 116.678 114.554 -0.333 0.000 3.288 27 T HA 0.290 4.639 4.350 -0.002 0.000 0.293 27 T C 0.119 174.686 174.700 -0.221 0.000 1.008 27 T CA 0.142 62.146 62.100 -0.160 0.000 0.929 27 T CB -1.043 67.798 68.868 -0.045 0.000 1.152 27 T HN 0.409 nan 8.240 nan 0.000 0.517 28 V N 0.282 119.891 119.914 -0.507 0.000 2.999 28 V HA 0.428 4.546 4.120 -0.002 0.000 0.307 28 V C 0.088 176.104 176.094 -0.129 0.000 1.084 28 V CA -0.796 61.286 62.300 -0.362 0.000 1.155 28 V CB 0.052 31.544 31.823 -0.553 0.000 0.975 28 V HN 0.276 nan 8.190 nan 0.000 0.490 29 I N 4.706 125.207 120.570 -0.116 0.000 2.330 29 I HA 0.504 4.673 4.170 -0.002 0.000 0.289 29 I C -0.183 175.873 176.117 -0.101 0.000 1.001 29 I CA -0.473 60.766 61.300 -0.101 0.000 1.193 29 I CB 0.949 38.890 38.000 -0.098 0.000 1.345 29 I HN 0.621 nan 8.210 nan 0.000 0.461 30 L N 6.131 127.321 121.223 -0.054 0.000 2.349 30 L HA 0.482 4.821 4.340 -0.002 0.000 0.278 30 L C -0.631 176.332 176.870 0.156 0.000 0.996 30 L CA -0.643 54.188 54.840 -0.015 0.000 0.825 30 L CB 1.692 43.657 42.059 -0.156 0.000 1.243 30 L HN 0.213 nan 8.230 nan 0.000 0.412 31 F N 2.636 122.515 119.950 -0.118 0.000 2.396 31 F HA 0.437 4.963 4.527 -0.001 0.000 0.343 31 F C 0.301 175.968 175.800 -0.222 0.000 1.104 31 F CA -0.673 57.197 58.000 -0.217 0.000 1.161 31 F CB 1.704 40.579 39.000 -0.208 0.000 1.146 31 F HN -0.005 nan 8.300 nan 0.000 0.522 32 V N 4.506 124.239 119.914 -0.301 0.000 2.443 32 V HA 0.269 4.388 4.120 -0.002 0.000 0.293 32 V C -0.679 175.147 176.094 -0.446 0.000 1.021 32 V CA -0.819 61.318 62.300 -0.271 0.000 0.848 32 V CB 1.390 33.078 31.823 -0.225 0.000 0.998 32 V HN 0.551 nan 8.190 nan 0.000 0.424 33 H N 5.635 124.689 119.070 -0.028 0.000 2.623 33 H HA 0.489 5.043 4.556 -0.004 0.000 0.299 33 H C -0.523 174.778 175.328 -0.046 0.000 1.052 33 H CA -0.382 55.644 56.048 -0.037 0.000 1.231 33 H CB 1.600 31.368 29.762 0.009 0.000 1.389 33 H HN 0.451 nan 8.280 nan 0.000 0.469 34 L N 4.088 125.317 121.223 0.010 0.000 2.276 34 L HA 0.387 4.726 4.340 -0.002 0.000 0.286 34 L C 0.769 177.653 176.870 0.022 0.000 1.061 34 L CA -0.372 54.460 54.840 -0.014 0.000 0.807 34 L CB 0.896 42.903 42.059 -0.087 0.000 1.177 34 L HN 0.346 nan 8.230 nan 0.000 0.429 35 R N 2.924 123.446 120.500 0.036 0.000 2.540 35 R HA 0.545 4.883 4.340 -0.002 0.000 0.287 35 R C -0.875 175.440 176.300 0.025 0.000 0.980 35 R CA -0.718 55.400 56.100 0.031 0.000 0.966 35 R CB 1.618 31.940 30.300 0.035 0.000 1.106 35 R HN 0.566 nan 8.270 nan 0.000 0.480 36 Q N 1.276 121.085 119.800 0.016 0.000 2.323 36 Q HA 0.142 4.480 4.340 -0.002 0.000 0.271 36 Q C -0.967 175.039 176.000 0.010 0.000 1.048 36 Q CA -0.687 55.123 55.803 0.012 0.000 0.792 36 Q CB 2.287 31.029 28.738 0.006 0.000 1.280 36 Q HN 0.498 nan 8.270 nan 0.000 0.441 37 E N 0.884 121.090 120.200 0.010 0.000 2.328 37 E HA -0.280 4.069 4.350 -0.002 0.000 0.233 37 E C 0.644 177.249 176.600 0.008 0.000 1.219 37 E CA 1.382 57.787 56.400 0.008 0.000 0.717 37 E CB -1.389 28.313 29.700 0.004 0.000 1.210 37 E HN 1.090 nan 8.360 nan 0.000 0.381 38 G N -1.023 107.784 108.800 0.011 0.000 2.205 38 G HA2 -0.417 3.542 3.960 -0.002 0.000 0.261 38 G HA3 -0.417 3.542 3.960 -0.002 0.000 0.261 38 G C 0.326 175.231 174.900 0.008 0.000 0.980 38 G CA 0.584 45.690 45.100 0.011 0.000 0.632 38 G HN 0.422 nan 8.290 nan 0.000 0.533 39 K N 0.437 120.841 120.400 0.007 0.000 2.207 39 K HA 0.635 4.954 4.320 -0.002 0.000 0.255 39 K C 0.352 176.956 176.600 0.007 0.000 0.941 39 K CA -0.793 55.496 56.287 0.003 0.000 0.825 39 K CB 1.805 34.305 32.500 0.000 0.000 1.119 39 K HN 0.011 nan 8.250 nan 0.000 0.430 40 V N 5.310 125.227 119.914 0.004 0.000 2.479 40 V HA -0.017 4.101 4.120 -0.002 0.000 0.281 40 V C 1.017 177.117 176.094 0.009 0.000 1.031 40 V CA 0.132 62.440 62.300 0.014 0.000 1.038 40 V CB 0.858 32.684 31.823 0.006 0.000 0.981 40 V HN 0.764 nan 8.190 nan 0.000 0.478 41 V N 2.490 122.409 119.914 0.009 0.000 3.612 41 V HA 0.497 4.615 4.120 -0.002 0.000 0.268 41 V C 0.582 176.673 176.094 -0.006 0.000 1.365 41 V CA 0.089 62.390 62.300 0.001 0.000 1.044 41 V CB -0.003 31.818 31.823 -0.002 0.000 0.820 41 V HN 0.733 nan 8.190 nan 0.000 0.444 42 R N -0.222 120.273 120.500 -0.008 0.000 2.604 42 R HA 0.684 5.022 4.340 -0.002 0.000 0.270 42 R C -1.478 174.802 176.300 -0.034 0.000 1.052 42 R CA 0.014 56.096 56.100 -0.029 0.000 0.902 42 R CB 2.388 32.656 30.300 -0.053 0.000 1.233 42 R HN 0.313 nan 8.270 nan 0.000 0.455 43 S N 1.870 117.539 115.700 -0.051 0.000 2.500 43 S HA 0.650 5.119 4.470 -0.002 0.000 0.301 43 S C -1.041 173.421 174.600 -0.231 0.000 1.092 43 S CA -0.702 57.431 58.200 -0.111 0.000 1.030 43 S CB 1.826 65.040 63.200 0.023 0.000 1.031 43 S HN 0.453 nan 8.310 nan 0.000 0.483 44 V N 0.206 119.914 119.914 -0.343 0.000 3.102 44 V HA 0.883 5.001 4.120 -0.002 0.000 0.312 44 V C -0.998 174.816 176.094 -0.466 0.000 1.135 44 V CA -0.816 61.277 62.300 -0.344 0.000 1.022 44 V CB 1.731 33.390 31.823 -0.273 0.000 1.056 44 V HN 0.526 nan 8.190 nan 0.000 0.436 45 V N 3.207 122.864 119.914 -0.428 0.000 2.459 45 V HA 0.471 4.589 4.120 -0.002 0.000 0.295 45 V C -0.127 175.796 176.094 -0.285 0.000 1.029 45 V CA -0.512 61.517 62.300 -0.451 0.000 0.874 45 V CB 1.487 32.937 31.823 -0.622 0.000 0.985 45 V HN 0.788 nan 8.190 nan 0.000 0.438 46 L N 4.354 125.450 121.223 -0.211 0.000 2.268 46 L HA 0.459 4.797 4.340 -0.002 0.000 0.289 46 L C -0.203 176.460 176.870 -0.345 0.000 1.064 46 L CA -0.161 54.524 54.840 -0.259 0.000 0.824 46 L CB 0.665 42.698 42.059 -0.043 0.000 1.202 46 L HN 0.580 nan 8.230 nan 0.000 0.433 47 D N 3.208 123.364 120.400 -0.407 0.000 2.454 47 D HA 0.168 4.806 4.640 -0.002 0.000 0.225 47 D C 0.331 176.440 176.300 -0.318 0.000 1.081 47 D CA -0.413 53.435 54.000 -0.252 0.000 0.864 47 D CB 0.818 41.568 40.800 -0.084 0.000 1.040 47 D HN 0.257 nan 8.370 nan 0.000 0.517 48 F N 2.424 122.326 119.950 -0.079 0.000 2.811 48 F HA 0.070 4.596 4.527 -0.002 0.000 0.301 48 F C 2.042 177.817 175.800 -0.043 0.000 1.151 48 F CA -0.131 57.835 58.000 -0.057 0.000 1.412 48 F CB -0.143 38.770 39.000 -0.145 0.000 1.113 48 F HN 0.308 nan 8.300 nan 0.000 0.579 49 N N 0.605 119.352 118.700 0.078 0.000 2.109 49 N HA -0.148 4.590 4.740 -0.002 0.000 0.188 49 N C 1.273 176.817 175.510 0.056 0.000 1.034 49 N CA 1.662 54.750 53.050 0.063 0.000 0.846 49 N CB -0.121 38.401 38.487 0.058 0.000 1.010 49 N HN -0.050 nan 8.380 nan 0.000 0.425 50 D N -0.105 120.319 120.400 0.040 0.000 2.350 50 D HA 0.166 4.805 4.640 -0.002 0.000 0.213 50 D C -0.067 176.237 176.300 0.006 0.000 1.031 50 D CA 0.050 54.066 54.000 0.028 0.000 0.861 50 D CB 0.097 40.917 40.800 0.034 0.000 0.926 50 D HN 0.257 nan 8.370 nan 0.000 0.520 51 L N 0.181 121.390 121.223 -0.023 0.000 3.664 51 L HA -0.284 4.054 4.340 -0.002 0.000 0.560 51 L C -0.015 176.803 176.870 -0.087 0.000 1.285 51 L CA 0.501 55.308 54.840 -0.055 0.000 0.864 51 L CB -1.531 40.548 42.059 0.034 0.000 1.512 51 L HN 0.189 nan 8.230 nan 0.000 0.853 52 K N -0.532 119.778 120.400 -0.150 0.000 2.536 52 K HA 0.855 5.173 4.320 -0.002 0.000 0.269 52 K C -0.894 175.608 176.600 -0.165 0.000 0.965 52 K CA -1.131 55.089 56.287 -0.111 0.000 0.860 52 K CB 2.433 34.905 32.500 -0.047 0.000 1.423 52 K HN 0.100 nan 8.250 nan 0.000 0.438 53 I N 1.808 122.309 120.570 -0.116 0.000 2.378 53 I HA 0.282 4.451 4.170 -0.002 0.000 0.291 53 I C -0.847 175.220 176.117 -0.084 0.000 0.992 53 I CA -0.658 60.572 61.300 -0.117 0.000 1.154 53 I CB 2.100 40.055 38.000 -0.075 0.000 1.315 53 I HN 0.627 nan 8.210 nan 0.000 0.448 54 S N 4.388 120.027 115.700 -0.102 0.000 2.536 54 S HA 0.307 4.775 4.470 -0.002 0.000 0.287 54 S C -0.677 173.856 174.600 -0.111 0.000 1.101 54 S CA -0.750 57.407 58.200 -0.072 0.000 0.950 54 S CB 2.116 65.305 63.200 -0.020 0.000 1.056 54 S HN 0.611 nan 8.310 nan 0.000 0.481 55 E N 2.491 122.639 120.200 -0.087 0.000 2.360 55 E HA 0.403 4.752 4.350 -0.002 0.000 0.269 55 E C -0.418 176.126 176.600 -0.094 0.000 1.022 55 E CA -0.353 55.987 56.400 -0.101 0.000 0.887 55 E CB 0.404 30.064 29.700 -0.068 0.000 0.990 55 E HN 0.612 nan 8.360 nan 0.000 0.426 56 I N -0.276 120.216 120.570 -0.130 0.000 3.264 56 I HA 0.497 4.666 4.170 -0.002 0.000 0.309 56 I C -0.047 176.036 176.117 -0.057 0.000 1.099 56 I CA -1.252 59.986 61.300 -0.102 0.000 0.989 56 I CB 1.412 39.290 38.000 -0.204 0.000 1.250 56 I HN 0.442 nan 8.210 nan 0.000 0.478 57 E N 1.349 121.541 120.200 -0.014 0.000 2.442 57 E HA 0.058 4.407 4.350 -0.002 0.000 0.262 57 E C -0.629 175.984 176.600 0.021 0.000 1.004 57 E CA -0.521 55.885 56.400 0.009 0.000 0.928 57 E CB 0.851 30.569 29.700 0.030 0.000 0.937 57 E HN 0.518 nan 8.360 nan 0.000 0.446 58 L N 4.877 126.110 121.223 0.017 0.000 2.584 58 L HA 0.070 4.409 4.340 -0.002 0.000 0.272 58 L C 0.567 177.459 176.870 0.037 0.000 1.195 58 L CA 1.604 56.459 54.840 0.025 0.000 0.920 58 L CB -0.044 42.021 42.059 0.009 0.000 1.173 58 L HN 0.796 nan 8.230 nan 0.000 0.489 59 A N 2.968 125.832 122.820 0.072 0.000 2.861 59 A HA -0.193 4.126 4.320 -0.002 0.000 0.261 59 A C 0.486 178.053 177.584 -0.027 0.000 1.351 59 A CA 0.928 52.933 52.037 -0.054 0.000 0.904 59 A CB -2.391 16.552 19.000 -0.096 0.000 1.076 59 A HN 0.860 nan 8.150 nan 0.000 0.729 60 V N -0.013 119.985 119.914 0.139 0.000 2.775 60 V HA 0.419 4.537 4.120 -0.002 0.000 0.299 60 V C 1.744 178.039 176.094 0.334 0.000 1.062 60 V CA 1.141 63.548 62.300 0.179 0.000 1.063 60 V CB 1.501 33.429 31.823 0.175 0.000 0.994 60 V HN 0.841 nan 8.190 nan 0.000 0.483 61 T N 3.386 118.067 114.554 0.212 0.000 2.942 61 T HA 0.072 4.421 4.350 -0.002 0.000 0.265 61 T C 0.514 175.294 174.700 0.134 0.000 1.062 61 T CA 1.147 63.347 62.100 0.167 0.000 1.139 61 T CB -0.127 68.775 68.868 0.057 0.000 0.883 61 T HN 1.051 nan 8.240 nan 0.000 0.468 62 S N -0.541 115.288 115.700 0.215 0.000 2.595 62 S HA 0.587 5.055 4.470 -0.002 0.000 0.270 62 S C -0.646 174.113 174.600 0.264 0.000 1.145 62 S CA -0.481 57.830 58.200 0.184 0.000 0.825 62 S CB 1.762 64.974 63.200 0.020 0.000 1.107 62 S HN 0.483 nan 8.310 nan 0.000 0.461 63 T N -2.539 112.187 114.554 0.286 0.000 2.838 63 T HA 0.821 5.169 4.350 -0.002 0.000 0.292 63 T C 1.331 176.092 174.700 0.103 0.000 1.113 63 T CA -0.353 61.871 62.100 0.205 0.000 1.008 63 T CB 0.964 69.990 68.868 0.263 0.000 1.259 63 T HN 1.485 nan 8.240 nan 0.000 0.520 64 A N 0.783 123.627 122.820 0.039 0.000 1.892 64 A HA -0.103 4.215 4.320 -0.002 0.000 0.218 64 A C 1.862 179.400 177.584 -0.077 0.000 1.188 64 A CA 2.178 54.206 52.037 -0.015 0.000 0.631 64 A CB -1.218 17.766 19.000 -0.027 0.000 0.822 64 A HN 0.900 nan 8.150 nan 0.000 0.447 65 D N -2.066 118.229 120.400 -0.176 0.000 2.224 65 D HA -0.020 4.618 4.640 -0.002 0.000 0.205 65 D C -0.435 175.541 176.300 -0.539 0.000 0.965 65 D CA 0.969 54.703 54.000 -0.443 0.000 0.852 65 D CB -0.061 40.297 40.800 -0.737 0.000 0.947 65 D HN 0.568 nan 8.370 nan 0.000 0.494 66 Y N 0.662 121.020 120.300 0.096 0.000 2.705 66 Y HA 0.293 4.841 4.550 -0.004 0.000 0.355 66 Y C -2.221 173.700 175.900 0.034 0.000 1.039 66 Y CA -2.704 55.455 58.100 0.098 0.000 1.233 66 Y CB 1.213 39.833 38.460 0.268 0.000 1.103 66 Y HN -0.142 nan 8.280 nan 0.000 0.624 67 P HA 0.119 nan 4.420 nan 0.000 0.274 67 P C 0.699 177.991 177.300 -0.013 0.000 1.256 67 P CA 0.154 63.275 63.100 0.036 0.000 0.795 67 P CB 1.421 33.130 31.700 0.014 0.000 1.038 68 A N 1.706 124.502 122.820 -0.039 0.000 1.917 68 A HA -0.227 4.092 4.320 -0.002 0.000 0.219 68 A C 1.878 179.419 177.584 -0.071 0.000 1.182 68 A CA 1.995 53.985 52.037 -0.079 0.000 0.633 68 A CB -1.385 17.583 19.000 -0.053 0.000 0.819 68 A HN 0.710 nan 8.150 nan 0.000 0.448 69 E N -0.164 120.013 120.200 -0.039 0.000 2.338 69 E HA -0.208 4.141 4.350 -0.002 0.000 0.197 69 E C 1.802 178.384 176.600 -0.031 0.000 1.007 69 E CA 1.378 57.758 56.400 -0.033 0.000 0.849 69 E CB -0.306 29.382 29.700 -0.020 0.000 0.774 69 E HN 0.559 nan 8.360 nan 0.000 0.506 70 R N 1.029 121.516 120.500 -0.021 0.000 2.173 70 R HA 0.222 4.560 4.340 -0.002 0.000 0.208 70 R C 0.827 177.107 176.300 -0.033 0.000 1.035 70 R CA 0.212 56.314 56.100 0.004 0.000 1.004 70 R CB -0.128 30.216 30.300 0.075 0.000 0.917 70 R HN 0.098 nan 8.270 nan 0.000 0.462 71 I N 1.791 122.296 120.570 -0.107 0.000 2.416 71 I HA -0.004 4.165 4.170 -0.002 0.000 0.288 71 I C 0.467 176.495 176.117 -0.147 0.000 1.051 71 I CA 0.003 61.184 61.300 -0.198 0.000 1.375 71 I CB 1.375 39.110 38.000 -0.441 0.000 1.407 71 I HN 0.183 nan 8.210 nan 0.000 0.516 72 D N 5.265 125.583 120.400 -0.136 0.000 2.183 72 D HA 0.159 4.797 4.640 -0.002 0.000 0.205 72 D C 0.499 176.738 176.300 -0.103 0.000 0.962 72 D CA 0.782 54.709 54.000 -0.123 0.000 0.849 72 D CB 0.582 41.287 40.800 -0.158 0.000 0.978 72 D HN 0.627 nan 8.370 nan 0.000 0.488 73 A N -0.399 122.363 122.820 -0.096 0.000 2.601 73 A HA 0.568 4.886 4.320 -0.002 0.000 0.291 73 A C -1.246 176.416 177.584 0.130 0.000 1.075 73 A CA -0.519 51.533 52.037 0.024 0.000 0.671 73 A CB 1.610 20.639 19.000 0.047 0.000 1.277 73 A HN -0.066 nan 8.150 nan 0.000 0.417 74 S N -0.103 115.743 115.700 0.244 0.000 2.548 74 S HA 0.775 5.243 4.470 -0.002 0.000 0.286 74 S C -1.002 173.726 174.600 0.212 0.000 1.098 74 S CA -0.374 57.987 58.200 0.268 0.000 0.930 74 S CB 1.619 64.947 63.200 0.214 0.000 1.070 74 S HN 0.929 nan 8.310 nan 0.000 0.480 75 I N 1.729 122.364 120.570 0.107 0.000 2.582 75 I HA 0.498 4.667 4.170 -0.002 0.000 0.292 75 I C -1.100 175.036 176.117 0.033 0.000 1.066 75 I CA -0.185 61.039 61.300 -0.126 0.000 1.053 75 I CB 1.991 39.621 38.000 -0.618 0.000 1.241 75 I HN 0.531 nan 8.210 nan 0.000 0.421 76 T N 8.156 122.742 114.554 0.052 0.000 2.771 76 T HA 0.601 4.950 4.350 -0.002 0.000 0.281 76 T C -0.635 174.100 174.700 0.058 0.000 0.982 76 T CA -0.276 61.882 62.100 0.098 0.000 0.978 76 T CB 0.915 69.840 68.868 0.095 0.000 0.930 76 T HN 0.486 nan 8.240 nan 0.000 0.447 77 I N 1.870 122.487 120.570 0.078 0.000 2.775 77 I HA 0.342 4.511 4.170 -0.002 0.000 0.295 77 I C -1.376 174.802 176.117 0.102 0.000 1.287 77 I CA -0.934 60.427 61.300 0.102 0.000 1.029 77 I CB 2.142 40.249 38.000 0.179 0.000 1.282 77 I HN 0.392 nan 8.210 nan 0.000 0.426 78 D N 5.183 125.641 120.400 0.098 0.000 2.443 78 D HA -0.000 4.638 4.640 -0.002 0.000 0.239 78 D C 0.646 177.021 176.300 0.125 0.000 1.136 78 D CA 0.384 54.437 54.000 0.088 0.000 0.879 78 D CB 1.092 41.936 40.800 0.073 0.000 1.195 78 D HN 0.615 nan 8.370 nan 0.000 0.443 79 D N 2.188 122.645 120.400 0.095 0.000 2.154 79 D HA -0.276 4.363 4.640 -0.002 0.000 0.190 79 D C 1.392 177.800 176.300 0.179 0.000 1.003 79 D CA 1.738 55.807 54.000 0.116 0.000 0.849 79 D CB -0.101 40.733 40.800 0.056 0.000 0.942 79 D HN 0.400 nan 8.370 nan 0.000 0.446 80 N N -0.337 118.436 118.700 0.121 0.000 2.166 80 N HA -0.127 4.612 4.740 -0.002 0.000 0.186 80 N C 1.227 176.848 175.510 0.184 0.000 1.019 80 N CA 1.531 54.661 53.050 0.133 0.000 0.856 80 N CB -0.133 38.395 38.487 0.067 0.000 0.993 80 N HN 0.143 nan 8.380 nan 0.000 0.426 81 D N -0.724 119.765 120.400 0.149 0.000 2.144 81 D HA -0.130 4.509 4.640 -0.002 0.000 0.200 81 D C 1.494 177.862 176.300 0.113 0.000 0.978 81 D CA 0.539 54.605 54.000 0.112 0.000 0.833 81 D CB -0.348 40.508 40.800 0.093 0.000 0.961 81 D HN 0.306 nan 8.370 nan 0.000 0.470 82 F N 0.420 120.410 119.950 0.067 0.000 2.134 82 F HA -0.248 4.280 4.527 0.001 0.000 0.299 82 F C 2.285 178.116 175.800 0.051 0.000 1.097 82 F CA 1.119 59.154 58.000 0.057 0.000 1.264 82 F CB -0.414 38.645 39.000 0.098 0.000 1.001 82 F HN -0.073 nan 8.300 nan 0.000 0.479 83 Y N 0.747 121.121 120.300 0.124 0.000 2.165 83 Y HA -0.267 4.283 4.550 -0.001 0.000 0.286 83 Y C 2.044 177.905 175.900 -0.065 0.000 1.155 83 Y CA 2.056 60.176 58.100 0.033 0.000 1.164 83 Y CB -0.563 37.944 38.460 0.079 0.000 0.978 83 Y HN 0.099 nan 8.280 nan 0.000 0.513 84 L N -1.333 119.900 121.223 0.016 0.000 2.046 84 L HA -0.237 4.101 4.340 -0.002 0.000 0.208 84 L C 2.333 179.073 176.870 -0.217 0.000 1.077 84 L CA 1.175 55.962 54.840 -0.088 0.000 0.747 84 L CB -0.802 41.255 42.059 -0.004 0.000 0.896 84 L HN 0.123 nan 8.230 nan 0.000 0.432 85 V N 0.122 119.846 119.914 -0.317 0.000 2.295 85 V HA -0.270 3.849 4.120 -0.002 0.000 0.246 85 V C 2.735 178.620 176.094 -0.347 0.000 1.049 85 V CA 1.812 63.846 62.300 -0.442 0.000 1.024 85 V CB -0.894 30.416 31.823 -0.855 0.000 0.648 85 V HN 0.482 nan 8.190 nan 0.000 0.447 86 A N 0.533 123.056 122.820 -0.495 0.000 2.019 86 A HA -0.169 4.150 4.320 -0.002 0.000 0.219 86 A C 2.187 179.709 177.584 -0.103 0.000 1.164 86 A CA 2.080 53.907 52.037 -0.350 0.000 0.644 86 A CB -0.698 18.026 19.000 -0.460 0.000 0.805 86 A HN 0.645 nan 8.150 nan 0.000 0.449 87 T N -3.739 110.644 114.554 -0.286 0.000 3.163 87 T HA 0.301 4.649 4.350 -0.002 0.000 0.252 87 T C 0.419 175.030 174.700 -0.147 0.000 1.056 87 T CA 0.281 62.230 62.100 -0.252 0.000 0.947 87 T CB -0.363 68.235 68.868 -0.451 0.000 1.016 87 T HN 0.506 nan 8.240 nan 0.000 0.554 88 K N 0.711 121.058 120.400 -0.088 0.000 3.129 88 K HA -0.197 4.122 4.320 -0.002 0.000 0.273 88 K C 0.531 177.075 176.600 -0.092 0.000 1.123 88 K CA 1.064 57.297 56.287 -0.090 0.000 0.800 88 K CB -1.467 30.941 32.500 -0.153 0.000 1.238 88 K HN 0.580 nan 8.250 nan 0.000 0.492 89 E N -0.324 119.818 120.200 -0.097 0.000 2.415 89 E HA 0.023 4.372 4.350 -0.002 0.000 0.197 89 E C 0.773 177.335 176.600 -0.064 0.000 1.007 89 E CA 0.538 56.897 56.400 -0.069 0.000 0.890 89 E CB 0.738 30.409 29.700 -0.050 0.000 0.891 89 E HN 0.299 nan 8.360 nan 0.000 0.496 90 T N -0.561 113.939 114.554 -0.091 0.000 2.754 90 T HA 0.354 4.702 4.350 -0.002 0.000 0.296 90 T C -1.447 173.171 174.700 -0.137 0.000 1.205 90 T CA -0.559 61.487 62.100 -0.089 0.000 1.009 90 T CB 1.696 70.520 68.868 -0.074 0.000 1.368 90 T HN 0.096 nan 8.240 nan 0.000 0.509 91 S N -0.022 115.604 115.700 -0.123 0.000 2.634 91 S HA 0.632 5.100 4.470 -0.002 0.000 0.296 91 S C 0.394 174.910 174.600 -0.141 0.000 1.104 91 S CA -0.685 57.425 58.200 -0.149 0.000 0.920 91 S CB 0.949 64.131 63.200 -0.030 0.000 1.111 91 S HN 0.491 nan 8.310 nan 0.000 0.493 92 F N 1.037 121.003 119.950 0.026 0.000 2.171 92 F HA 0.041 4.566 4.527 -0.004 0.000 0.300 92 F C 2.846 178.655 175.800 0.014 0.000 1.090 92 F CA 1.533 59.542 58.000 0.016 0.000 1.293 92 F CB -1.069 37.969 39.000 0.064 0.000 1.013 92 F HN 0.807 nan 8.300 nan 0.000 0.486 93 A N 0.020 122.958 122.820 0.197 0.000 1.902 93 A HA -0.072 4.247 4.320 -0.002 0.000 0.217 93 A C 2.451 180.079 177.584 0.073 0.000 1.181 93 A CA 1.813 53.922 52.037 0.120 0.000 0.623 93 A CB -1.297 17.758 19.000 0.092 0.000 0.818 93 A HN 0.304 nan 8.150 nan 0.000 0.443 94 A N -0.266 122.582 122.820 0.048 0.000 1.902 94 A HA -0.035 4.284 4.320 -0.002 0.000 0.217 94 A C 2.159 179.761 177.584 0.030 0.000 1.181 94 A CA 1.480 53.532 52.037 0.025 0.000 0.623 94 A CB -0.596 18.405 19.000 0.002 0.000 0.818 94 A HN 0.477 nan 8.150 nan 0.000 0.443 95 L N -0.677 120.569 121.223 0.039 0.000 2.083 95 L HA -0.173 4.166 4.340 -0.002 0.000 0.209 95 L C 2.450 179.349 176.870 0.049 0.000 1.083 95 L CA 1.148 56.015 54.840 0.045 0.000 0.752 95 L CB -0.521 41.578 42.059 0.066 0.000 0.899 95 L HN 0.376 nan 8.230 nan 0.000 0.433 96 I N -0.186 120.421 120.570 0.061 0.000 2.179 96 I HA -0.306 3.863 4.170 -0.002 0.000 0.242 96 I C 2.639 178.776 176.117 0.034 0.000 1.088 96 I CA 1.407 62.734 61.300 0.045 0.000 1.357 96 I CB -0.297 37.735 38.000 0.053 0.000 1.051 96 I HN 0.324 nan 8.210 nan 0.000 0.409 97 E N 0.939 121.160 120.200 0.035 0.000 2.118 97 E HA -0.293 4.056 4.350 -0.002 0.000 0.195 97 E C 1.954 178.567 176.600 0.021 0.000 0.992 97 E CA 1.412 57.827 56.400 0.026 0.000 0.804 97 E CB 0.038 29.752 29.700 0.024 0.000 0.741 97 E HN 0.556 nan 8.360 nan 0.000 0.458 98 Q N -1.106 118.707 119.800 0.022 0.000 2.403 98 Q HA 0.121 4.460 4.340 -0.002 0.000 0.203 98 Q C 0.867 176.879 176.000 0.019 0.000 0.932 98 Q CA 0.388 56.203 55.803 0.019 0.000 0.945 98 Q CB 0.800 29.549 28.738 0.018 0.000 1.045 98 Q HN 0.461 nan 8.270 nan 0.000 0.511 99 G N 1.535 110.347 108.800 0.021 0.000 2.198 99 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.260 99 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.260 99 G C 0.573 175.485 174.900 0.021 0.000 1.025 99 G CA 0.657 45.768 45.100 0.019 0.000 0.769 99 G HN 0.330 nan 8.290 nan 0.000 0.507 100 K N -0.865 119.551 120.400 0.026 0.000 2.393 100 K HA 0.387 4.706 4.320 -0.002 0.000 0.193 100 K C 1.030 177.651 176.600 0.034 0.000 1.026 100 K CA 0.935 57.240 56.287 0.031 0.000 1.064 100 K CB 0.671 33.192 32.500 0.035 0.000 0.833 100 K HN 0.769 nan 8.250 nan 0.000 0.521 101 V N -2.249 117.681 119.914 0.027 0.000 3.130 101 V HA 0.467 4.586 4.120 -0.002 0.000 0.310 101 V C -1.633 174.459 176.094 -0.002 0.000 1.158 101 V CA -1.293 61.017 62.300 0.016 0.000 1.029 101 V CB 2.206 34.035 31.823 0.010 0.000 1.057 101 V HN -0.105 nan 8.190 nan 0.000 0.436 102 D N 0.788 121.181 120.400 -0.011 0.000 2.391 102 D HA 0.712 5.350 4.640 -0.002 0.000 0.245 102 D C -1.001 175.276 176.300 -0.038 0.000 1.069 102 D CA -0.310 53.684 54.000 -0.010 0.000 0.831 102 D CB 1.560 42.367 40.800 0.011 0.000 1.204 102 D HN 0.735 nan 8.370 nan 0.000 0.503 103 I N 2.981 123.530 120.570 -0.036 0.000 2.498 103 I HA 0.387 4.555 4.170 -0.002 0.000 0.290 103 I C 0.051 176.185 176.117 0.027 0.000 1.032 103 I CA -0.601 60.677 61.300 -0.037 0.000 1.073 103 I CB 2.113 40.066 38.000 -0.078 0.000 1.251 103 I HN 0.413 nan 8.210 nan 0.000 0.426 104 T N 1.421 116.013 114.554 0.062 0.000 2.926 104 T HA 0.885 5.233 4.350 -0.002 0.000 0.289 104 T C 0.308 175.049 174.700 0.069 0.000 1.054 104 T CA -0.069 62.064 62.100 0.055 0.000 1.015 104 T CB 1.894 70.787 68.868 0.042 0.000 1.167 104 T HN 1.141 nan 8.240 nan 0.000 0.526 105 G N 1.794 110.616 108.800 0.036 0.000 2.525 105 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.248 105 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.248 105 G C -0.251 174.671 174.900 0.035 0.000 1.238 105 G CA -0.012 45.101 45.100 0.021 0.000 0.926 105 G HN 1.175 nan 8.290 nan 0.000 0.574 106 N N 0.991 119.703 118.700 0.020 0.000 2.448 106 N HA 0.247 4.985 4.740 -0.002 0.000 0.250 106 N C 1.313 176.863 175.510 0.066 0.000 1.136 106 N CA 0.654 53.716 53.050 0.020 0.000 0.953 106 N CB 0.912 39.388 38.487 -0.019 0.000 1.251 106 N HN 0.743 nan 8.380 nan 0.000 0.502 107 K N 2.282 122.740 120.400 0.098 0.000 2.160 107 K HA -0.246 4.073 4.320 -0.002 0.000 0.206 107 K C 1.329 178.012 176.600 0.139 0.000 1.047 107 K CA 1.354 57.733 56.287 0.153 0.000 0.930 107 K CB 0.177 32.735 32.500 0.096 0.000 0.720 107 K HN 0.440 nan 8.250 nan 0.000 0.450 108 Q N 0.367 120.213 119.800 0.076 0.000 2.291 108 Q HA -0.039 4.300 4.340 -0.002 0.000 0.206 108 Q C 1.583 177.613 176.000 0.049 0.000 0.976 108 Q CA 1.502 57.342 55.803 0.062 0.000 0.875 108 Q CB -0.239 28.524 28.738 0.040 0.000 0.927 108 Q HN 0.424 nan 8.270 nan 0.000 0.450 109 A N -0.680 122.137 122.820 -0.004 0.000 1.933 109 A HA -0.135 4.184 4.320 -0.002 0.000 0.218 109 A C 1.700 179.198 177.584 -0.143 0.000 1.175 109 A CA 1.368 53.352 52.037 -0.088 0.000 0.628 109 A CB -0.786 18.054 19.000 -0.267 0.000 0.814 109 A HN 0.461 nan 8.150 nan 0.000 0.444 110 F N -0.056 119.857 119.950 -0.062 0.000 2.206 110 F HA -0.003 4.522 4.527 -0.003 0.000 0.298 110 F C 2.073 177.873 175.800 -0.001 0.000 1.090 110 F CA 1.038 58.928 58.000 -0.182 0.000 1.323 110 F CB -0.375 38.360 39.000 -0.441 0.000 1.028 110 F HN 0.085 nan 8.300 nan 0.000 0.492 111 L N -0.957 120.383 121.223 0.195 0.000 2.056 111 L HA -0.187 4.152 4.340 -0.002 0.000 0.207 111 L C 2.310 179.228 176.870 0.081 0.000 1.078 111 L CA 1.492 56.425 54.840 0.154 0.000 0.749 111 L CB -1.284 40.841 42.059 0.110 0.000 0.901 111 L HN 0.089 nan 8.230 nan 0.000 0.433 112 T N 0.432 115.006 114.554 0.033 0.000 2.788 112 T HA -0.166 4.182 4.350 -0.002 0.000 0.268 112 T C 1.854 176.413 174.700 -0.235 0.000 1.044 112 T CA 1.177 63.230 62.100 -0.078 0.000 1.139 112 T CB -0.229 68.628 68.868 -0.018 0.000 0.867 112 T HN 0.112 nan 8.240 nan 0.000 0.454 113 L N 1.836 122.975 121.223 -0.139 0.000 2.046 113 L HA -0.095 4.244 4.340 -0.002 0.000 0.208 113 L C 1.839 178.741 176.870 0.053 0.000 1.077 113 L CA 1.831 56.579 54.840 -0.154 0.000 0.747 113 L CB -0.908 41.184 42.059 0.054 0.000 0.896 113 L HN 0.064 nan 8.230 nan 0.000 0.432 114 D N -0.275 120.245 120.400 0.201 0.000 2.126 114 D HA -0.207 4.431 4.640 -0.002 0.000 0.190 114 D C 2.130 178.482 176.300 0.088 0.000 1.001 114 D CA 1.450 55.570 54.000 0.200 0.000 0.841 114 D CB -0.022 40.888 40.800 0.183 0.000 0.949 114 D HN 0.403 nan 8.370 nan 0.000 0.446 115 E N 0.449 120.651 120.200 0.003 0.000 2.072 115 E HA -0.095 4.253 4.350 -0.002 0.000 0.191 115 E C 2.045 178.595 176.600 -0.084 0.000 0.985 115 E CA 0.715 57.088 56.400 -0.045 0.000 0.801 115 E CB -0.058 29.602 29.700 -0.067 0.000 0.750 115 E HN 0.335 nan 8.360 nan 0.000 0.452 116 K N -0.396 119.903 120.400 -0.168 0.000 2.217 116 K HA -0.059 4.259 4.320 -0.002 0.000 0.202 116 K C 1.877 178.459 176.600 -0.030 0.000 1.051 116 K CA 0.402 56.570 56.287 -0.198 0.000 0.952 116 K CB -0.109 32.096 32.500 -0.492 0.000 0.736 116 K HN 0.015 nan 8.250 nan 0.000 0.453 117 F N 2.129 122.001 119.950 -0.131 0.000 2.456 117 F HA -0.002 4.524 4.527 -0.001 0.000 0.298 117 F C 1.829 177.593 175.800 -0.060 0.000 1.104 117 F CA 0.781 58.745 58.000 -0.059 0.000 1.435 117 F CB 0.023 39.010 39.000 -0.021 0.000 1.078 117 F HN -0.152 nan 8.300 nan 0.000 0.546 118 R N 0.527 120.960 120.500 -0.113 0.000 2.096 118 R HA -0.216 4.122 4.340 -0.002 0.000 0.240 118 R C 1.189 177.345 176.300 -0.240 0.000 1.139 118 R CA 1.732 57.714 56.100 -0.197 0.000 0.952 118 R CB -0.657 29.583 30.300 -0.101 0.000 0.854 118 R HN 0.403 nan 8.270 nan 0.000 0.436 119 N N 0.391 118.989 118.700 -0.171 0.000 2.273 119 N HA 0.022 4.761 4.740 -0.002 0.000 0.231 119 N C -0.486 174.943 175.510 -0.136 0.000 1.134 119 N CA 0.045 53.010 53.050 -0.142 0.000 0.856 119 N CB 0.440 38.873 38.487 -0.090 0.000 1.068 119 N HN -0.109 nan 8.380 nan 0.000 0.510 120 K N 0.000 120.285 120.400 -0.191 0.000 2.780 120 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 120 K CA 0.000 56.218 56.287 -0.115 0.000 0.838 120 K CB 0.000 32.507 32.500 0.012 0.000 1.064 120 K HN 0.000 nan 8.250 nan 0.000 0.543