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 3fik_1_N DATA FIRST_RESID 1 DATA SEQUENCE MRHRKSGRQL NRNSSHRQAM FRNMAGSLVR HEIIKTTLPK AKELRRVVEP DATA SEQUENCE LITLAKTDSV ANRRLAFART RDNEIVAKLF NELGPRFASR AGGYTRILKC DATA SEQUENCE GFRAGDNAPM AYIELVDRSE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.069 176.300 -0.385 0.000 1.140 1 M CA 0.000 55.110 55.300 -0.317 0.000 0.988 1 M CB 0.000 32.311 32.600 -0.482 0.000 1.302 2 R N 0.388 120.636 120.500 -0.420 0.000 2.388 2 R HA 0.669 5.009 4.340 0.000 0.000 0.314 2 R C -1.252 174.961 176.300 -0.146 0.000 0.959 2 R CA -0.441 55.532 56.100 -0.212 0.000 0.851 2 R CB 0.979 31.224 30.300 -0.090 0.000 1.168 2 R HN 0.639 nan 8.270 nan 0.000 0.472 3 H N 2.641 121.713 119.070 0.004 0.000 3.172 3 H HA 0.289 4.845 4.556 0.000 0.000 0.322 3 H C -0.484 174.846 175.328 0.003 0.000 1.003 3 H CA -1.157 54.893 56.048 0.003 0.000 1.466 3 H CB 1.081 30.845 29.762 0.003 0.000 1.673 3 H HN 0.363 nan 8.280 nan 0.000 0.512 4 R N 1.718 122.288 120.500 0.117 0.000 3.305 4 R HA -0.133 4.207 4.340 0.000 0.000 0.268 4 R C -1.104 175.224 176.300 0.047 0.000 1.087 4 R CA 0.491 56.630 56.100 0.064 0.000 0.725 4 R CB -2.106 28.223 30.300 0.048 0.000 1.233 4 R HN 0.700 nan 8.270 nan 0.000 0.416 5 K N -1.170 119.253 120.400 0.038 0.000 2.527 5 K HA 0.487 4.807 4.320 0.000 0.000 0.260 5 K C 0.208 176.820 176.600 0.019 0.000 0.937 5 K CA -0.665 55.636 56.287 0.024 0.000 0.826 5 K CB 2.009 34.520 32.500 0.019 0.000 1.359 5 K HN -0.060 nan 8.250 nan 0.000 0.434 6 S N 0.105 115.813 115.700 0.013 0.000 2.666 6 S HA 0.138 4.608 4.470 0.000 0.000 0.239 6 S C 0.494 175.100 174.600 0.010 0.000 1.031 6 S CA -0.460 57.746 58.200 0.010 0.000 1.015 6 S CB 0.891 64.094 63.200 0.004 0.000 0.981 6 S HN 0.809 nan 8.310 nan 0.000 0.547 7 G N 2.146 110.952 108.800 0.011 0.000 2.484 7 G HA2 0.381 4.341 3.960 0.000 0.000 0.235 7 G HA3 0.381 4.341 3.960 0.000 0.000 0.235 7 G C -0.242 174.668 174.900 0.016 0.000 1.282 7 G CA 0.077 45.186 45.100 0.014 0.000 0.857 7 G HN 0.139 nan 8.290 nan 0.000 0.571 8 R N 0.481 120.994 120.500 0.023 0.000 2.563 8 R HA 0.121 4.461 4.340 0.000 0.000 0.262 8 R C 0.408 176.726 176.300 0.029 0.000 1.128 8 R CA -0.677 55.437 56.100 0.025 0.000 0.969 8 R CB 1.681 32.001 30.300 0.033 0.000 1.251 8 R HN 0.717 nan 8.270 nan 0.000 0.442 9 Q N 3.465 123.276 119.800 0.019 0.000 2.392 9 Q HA 0.125 4.465 4.340 0.000 0.000 0.203 9 Q C 0.759 176.765 176.000 0.009 0.000 0.917 9 Q CA 0.238 56.051 55.803 0.016 0.000 0.939 9 Q CB 0.090 28.834 28.738 0.009 0.000 1.063 9 Q HN 0.655 nan 8.270 nan 0.000 0.516 10 L N 0.171 121.400 121.223 0.010 0.000 7.213 10 L HA -0.387 3.953 4.340 0.000 0.000 0.061 10 L C -0.060 176.798 176.870 -0.020 0.000 1.387 10 L CA 1.465 56.302 54.840 -0.005 0.000 1.628 10 L CB -1.284 40.763 42.059 -0.019 0.000 2.745 10 L HN 0.270 nan 8.230 nan 0.000 1.105 11 N N -0.122 118.552 118.700 -0.044 0.000 2.328 11 N HA 0.196 4.936 4.740 0.000 0.000 0.247 11 N C -0.848 174.623 175.510 -0.065 0.000 1.165 11 N CA -0.230 52.795 53.050 -0.042 0.000 0.873 11 N CB 0.390 38.853 38.487 -0.039 0.000 1.125 11 N HN 0.188 nan 8.380 nan 0.000 0.513 12 R N 0.792 121.247 120.500 -0.074 0.000 2.664 12 R HA 0.292 4.633 4.340 0.000 0.000 0.286 12 R C -0.236 176.060 176.300 -0.008 0.000 0.967 12 R CA -0.793 55.252 56.100 -0.092 0.000 0.933 12 R CB 1.001 31.187 30.300 -0.190 0.000 1.146 12 R HN 0.327 nan 8.270 nan 0.000 0.468 13 N N -0.633 118.092 118.700 0.042 0.000 2.381 13 N HA -0.036 4.704 4.740 0.000 0.000 0.241 13 N C 0.554 176.104 175.510 0.065 0.000 1.279 13 N CA -0.175 52.910 53.050 0.058 0.000 0.896 13 N CB 0.481 39.009 38.487 0.069 0.000 1.118 13 N HN 0.295 nan 8.380 nan 0.000 0.438 14 S N 0.379 116.110 115.700 0.052 0.000 2.353 14 S HA -0.193 4.277 4.470 0.000 0.000 0.222 14 S C 1.708 176.350 174.600 0.069 0.000 1.035 14 S CA 1.551 59.782 58.200 0.052 0.000 1.025 14 S CB -0.553 62.672 63.200 0.040 0.000 0.902 14 S HN 0.668 nan 8.310 nan 0.000 0.440 15 S N 0.071 115.814 115.700 0.071 0.000 2.383 15 S HA -0.089 4.381 4.470 0.000 0.000 0.227 15 S C 1.631 176.300 174.600 0.114 0.000 1.026 15 S CA 0.781 59.023 58.200 0.070 0.000 0.981 15 S CB -0.436 62.788 63.200 0.040 0.000 0.818 15 S HN 0.648 nan 8.310 nan 0.000 0.472 16 H N 1.103 120.171 119.070 -0.004 0.000 2.524 16 H HA 0.128 4.684 4.556 0.000 0.000 0.282 16 H C 2.168 177.472 175.328 -0.040 0.000 1.016 16 H CA 0.270 56.302 56.048 -0.027 0.000 1.270 16 H CB 0.165 29.905 29.762 -0.036 0.000 1.394 16 H HN 0.260 nan 8.280 nan 0.000 0.568 17 R N 0.231 120.783 120.500 0.088 0.000 2.081 17 R HA -0.111 4.229 4.340 0.000 0.000 0.235 17 R C 1.236 177.628 176.300 0.153 0.000 1.131 17 R CA 1.255 57.391 56.100 0.060 0.000 0.960 17 R CB -0.050 30.303 30.300 0.089 0.000 0.856 17 R HN 0.497 nan 8.270 nan 0.000 0.436 18 Q N -0.490 119.401 119.800 0.151 0.000 2.244 18 Q HA 0.269 4.609 4.340 0.000 0.000 0.239 18 Q C 0.032 176.124 176.000 0.153 0.000 0.890 18 Q CA -0.022 55.884 55.803 0.171 0.000 0.964 18 Q CB 1.369 30.176 28.738 0.114 0.000 1.076 18 Q HN 0.290 nan 8.270 nan 0.000 0.447 19 A N 0.397 123.304 122.820 0.145 0.000 2.502 19 A HA 0.129 4.449 4.320 0.000 0.000 0.253 19 A C 0.951 178.594 177.584 0.098 0.000 0.938 19 A CA -0.264 51.841 52.037 0.113 0.000 1.086 19 A CB -0.033 19.011 19.000 0.074 0.000 1.176 19 A HN 0.380 nan 8.150 nan 0.000 0.499 20 M N -2.975 116.616 119.600 -0.015 0.000 2.571 20 M HA 0.441 4.922 4.480 0.000 0.000 0.259 20 M C 0.742 176.885 176.300 -0.263 0.000 1.205 20 M CA 0.951 56.130 55.300 -0.202 0.000 1.138 20 M CB -0.523 31.745 32.600 -0.553 0.000 1.329 20 M HN 0.142 nan 8.290 nan 0.000 0.503 21 F N 1.858 121.828 119.950 0.034 0.000 2.811 21 F HA 0.250 4.777 4.527 0.000 0.000 0.301 21 F C 1.947 177.753 175.800 0.009 0.000 1.151 21 F CA 0.221 58.230 58.000 0.014 0.000 1.412 21 F CB -0.136 38.867 39.000 0.005 0.000 1.113 21 F HN 0.124 nan 8.300 nan 0.000 0.579 22 R N -0.225 120.365 120.500 0.150 0.000 2.317 22 R HA 0.107 4.447 4.340 0.000 0.000 0.208 22 R C 0.269 176.603 176.300 0.056 0.000 0.914 22 R CA 0.341 56.495 56.100 0.091 0.000 1.060 22 R CB -0.313 30.032 30.300 0.075 0.000 1.015 22 R HN 0.328 nan 8.270 nan 0.000 0.498 23 N N -0.588 118.139 118.700 0.045 0.000 2.194 23 N HA 0.210 4.950 4.740 0.000 0.000 0.231 23 N C 0.632 176.160 175.510 0.031 0.000 1.247 23 N CA -0.031 53.035 53.050 0.026 0.000 0.884 23 N CB 0.807 39.303 38.487 0.016 0.000 1.146 23 N HN 0.006 nan 8.380 nan 0.000 0.516 24 M N -1.220 118.417 119.600 0.062 0.000 2.180 24 M HA 0.354 4.834 4.480 0.000 0.000 0.289 24 M C 1.185 177.545 176.300 0.100 0.000 1.089 24 M CA 0.256 55.609 55.300 0.089 0.000 1.120 24 M CB 0.837 33.524 32.600 0.144 0.000 1.864 24 M HN 0.141 nan 8.290 nan 0.000 0.636 25 A N -0.013 122.866 122.820 0.099 0.000 2.343 25 A HA 0.457 4.777 4.320 0.000 0.000 0.223 25 A C 1.850 179.428 177.584 -0.011 0.000 1.214 25 A CA 0.578 52.636 52.037 0.035 0.000 0.900 25 A CB -0.515 18.500 19.000 0.025 0.000 0.942 25 A HN 0.442 nan 8.150 nan 0.000 0.507 26 G N -0.549 108.252 108.800 0.001 0.000 2.744 26 G HA2 0.101 4.061 3.960 0.000 0.000 0.211 26 G HA3 0.101 4.061 3.960 0.000 0.000 0.211 26 G C 1.055 175.907 174.900 -0.079 0.000 1.143 26 G CA 1.188 46.271 45.100 -0.029 0.000 0.788 26 G HN 0.433 nan 8.290 nan 0.000 0.534 27 S N -0.483 115.163 115.700 -0.090 0.000 2.523 27 S HA 0.253 4.723 4.470 0.000 0.000 0.217 27 S C 1.449 175.875 174.600 -0.289 0.000 0.996 27 S CA -0.299 57.786 58.200 -0.192 0.000 0.921 27 S CB 0.334 63.541 63.200 0.012 0.000 0.829 27 S HN 0.232 nan 8.310 nan 0.000 0.495 28 L N 1.516 122.648 121.223 -0.151 0.000 2.728 28 L HA 0.229 4.569 4.340 0.000 0.000 0.238 28 L C 1.314 178.108 176.870 -0.127 0.000 1.143 28 L CA 0.026 54.805 54.840 -0.103 0.000 0.937 28 L CB 0.580 42.610 42.059 -0.048 0.000 1.225 28 L HN 0.253 nan 8.230 nan 0.000 0.507 29 V N -5.488 114.328 119.914 -0.163 0.000 3.645 29 V HA 0.178 4.298 4.120 0.000 0.000 0.275 29 V C 2.053 178.050 176.094 -0.163 0.000 1.356 29 V CA 0.037 62.255 62.300 -0.138 0.000 1.051 29 V CB -0.072 31.679 31.823 -0.119 0.000 0.828 29 V HN 0.257 nan 8.190 nan 0.000 0.441 30 R N 1.251 121.574 120.500 -0.295 0.000 2.112 30 R HA 0.140 4.481 4.340 0.000 0.000 0.216 30 R C 1.392 177.573 176.300 -0.198 0.000 1.080 30 R CA 1.675 57.588 56.100 -0.312 0.000 0.996 30 R CB -0.070 29.970 30.300 -0.435 0.000 0.902 30 R HN 0.912 nan 8.270 nan 0.000 0.449 31 H N -3.128 115.935 119.070 -0.010 0.000 3.780 31 H HA 0.249 4.805 4.556 0.000 0.000 0.266 31 H C -0.564 174.756 175.328 -0.014 0.000 1.144 31 H CA -0.599 55.441 56.048 -0.013 0.000 1.176 31 H CB -0.273 29.479 29.762 -0.017 0.000 1.690 31 H HN -0.158 nan 8.280 nan 0.000 0.835 32 E N 0.565 120.812 120.200 0.077 0.000 2.365 32 E HA -0.202 4.148 4.350 0.000 0.000 0.237 32 E C -0.103 176.562 176.600 0.107 0.000 1.238 32 E CA 1.319 57.756 56.400 0.061 0.000 0.718 32 E CB -1.859 27.874 29.700 0.056 0.000 1.218 32 E HN 0.896 nan 8.360 nan 0.000 0.387 33 I N -3.207 117.494 120.570 0.218 0.000 2.969 33 I HA 0.793 4.964 4.170 0.000 0.000 0.307 33 I C -0.250 175.967 176.117 0.167 0.000 1.149 33 I CA -1.582 59.788 61.300 0.116 0.000 1.008 33 I CB 2.643 40.639 38.000 -0.007 0.000 1.232 33 I HN 0.020 nan 8.210 nan 0.000 0.435 34 I N 2.273 122.879 120.570 0.060 0.000 2.800 34 I HA 0.427 4.597 4.170 0.000 0.000 0.294 34 I C -1.901 174.231 176.117 0.026 0.000 1.538 34 I CA -0.468 60.872 61.300 0.067 0.000 1.010 34 I CB 2.188 40.248 38.000 0.099 0.000 1.381 34 I HN 0.594 nan 8.210 nan 0.000 0.462 35 K N 4.714 125.127 120.400 0.023 0.000 2.545 35 K HA 0.649 4.969 4.320 0.000 0.000 0.252 35 K C -0.947 175.674 176.600 0.036 0.000 0.948 35 K CA -0.547 55.760 56.287 0.034 0.000 0.827 35 K CB 1.846 34.358 32.500 0.021 0.000 1.128 35 K HN 0.770 nan 8.250 nan 0.000 0.429 36 T N -0.410 114.169 114.554 0.042 0.000 2.718 36 T HA 0.298 4.648 4.350 0.000 0.000 0.306 36 T C -1.127 173.591 174.700 0.029 0.000 1.485 36 T CA -0.474 61.646 62.100 0.033 0.000 0.997 36 T CB 0.956 69.846 68.868 0.038 0.000 1.504 36 T HN 0.608 nan 8.240 nan 0.000 0.497 37 T N 2.220 116.787 114.554 0.021 0.000 2.902 37 T HA 0.209 4.559 4.350 0.000 0.000 0.301 37 T C 1.464 176.175 174.700 0.019 0.000 1.012 37 T CA -0.311 61.799 62.100 0.017 0.000 1.151 37 T CB 0.528 69.405 68.868 0.016 0.000 0.946 37 T HN 0.507 nan 8.240 nan 0.000 0.542 38 L N 3.999 125.224 121.223 0.004 0.000 2.131 38 L HA 0.109 4.449 4.340 0.000 0.000 0.210 38 L C -0.704 176.171 176.870 0.009 0.000 1.092 38 L CA 1.447 56.287 54.840 -0.000 0.000 0.759 38 L CB -0.993 41.045 42.059 -0.035 0.000 0.903 38 L HN 0.596 nan 8.230 nan 0.000 0.435 39 P HA -0.036 nan 4.420 nan 0.000 0.245 39 P C 0.608 177.930 177.300 0.036 0.000 1.203 39 P CA 0.722 63.834 63.100 0.020 0.000 0.792 39 P CB 0.126 31.838 31.700 0.020 0.000 0.997 40 K N -0.166 120.260 120.400 0.043 0.000 2.417 40 K HA 0.305 4.625 4.320 0.000 0.000 0.196 40 K C 1.446 178.101 176.600 0.092 0.000 1.023 40 K CA 0.043 56.372 56.287 0.071 0.000 1.122 40 K CB -0.150 32.377 32.500 0.046 0.000 0.850 40 K HN 0.062 nan 8.250 nan 0.000 0.521 41 A N 0.494 123.352 122.820 0.063 0.000 2.348 41 A HA 0.117 4.437 4.320 0.000 0.000 0.224 41 A C 1.510 179.118 177.584 0.041 0.000 1.227 41 A CA 0.192 52.264 52.037 0.057 0.000 0.885 41 A CB 0.228 19.255 19.000 0.045 0.000 0.933 41 A HN 0.109 nan 8.150 nan 0.000 0.506 42 K N -0.569 119.853 120.400 0.037 0.000 2.367 42 K HA 0.146 4.466 4.320 0.000 0.000 0.195 42 K C 1.003 177.616 176.600 0.020 0.000 1.060 42 K CA 0.285 56.584 56.287 0.020 0.000 1.022 42 K CB 0.413 32.921 32.500 0.013 0.000 0.894 42 K HN 0.205 nan 8.250 nan 0.000 0.540 43 E N 0.611 120.843 120.200 0.053 0.000 2.307 43 E HA -0.008 4.342 4.350 0.000 0.000 0.195 43 E C 1.721 178.335 176.600 0.022 0.000 0.975 43 E CA 0.276 56.712 56.400 0.059 0.000 0.878 43 E CB 0.213 29.998 29.700 0.142 0.000 0.845 43 E HN 0.073 nan 8.360 nan 0.000 0.488 44 L N 2.024 123.320 121.223 0.121 0.000 2.187 44 L HA -0.133 4.207 4.340 0.000 0.000 0.213 44 L C 2.415 179.240 176.870 -0.075 0.000 1.100 44 L CA 1.600 56.468 54.840 0.046 0.000 0.765 44 L CB -0.334 41.837 42.059 0.186 0.000 0.904 44 L HN -0.031 nan 8.230 nan 0.000 0.437 45 R N -0.321 120.155 120.500 -0.040 0.000 2.066 45 R HA -0.123 4.217 4.340 0.000 0.000 0.232 45 R C 2.146 178.403 176.300 -0.071 0.000 1.131 45 R CA 1.496 57.573 56.100 -0.039 0.000 0.955 45 R CB -0.218 30.070 30.300 -0.020 0.000 0.851 45 R HN 0.352 nan 8.270 nan 0.000 0.432 46 R N -0.038 120.405 120.500 -0.095 0.000 2.307 46 R HA 0.029 4.369 4.340 0.000 0.000 0.199 46 R C 1.793 178.011 176.300 -0.138 0.000 1.000 46 R CA 0.435 56.475 56.100 -0.099 0.000 1.023 46 R CB 0.295 30.541 30.300 -0.089 0.000 0.908 46 R HN 0.143 nan 8.270 nan 0.000 0.473 47 V N -0.569 119.217 119.914 -0.213 0.000 2.788 47 V HA -0.071 4.049 4.120 0.000 0.000 0.241 47 V C 1.991 177.978 176.094 -0.177 0.000 1.083 47 V CA 0.809 62.940 62.300 -0.281 0.000 1.103 47 V CB 0.490 31.973 31.823 -0.565 0.000 0.800 47 V HN 0.011 nan 8.190 nan 0.000 0.476 48 V N 0.318 120.148 119.914 -0.141 0.000 2.323 48 V HA -0.179 3.941 4.120 0.000 0.000 0.244 48 V C 2.276 178.327 176.094 -0.072 0.000 1.041 48 V CA 1.900 64.139 62.300 -0.102 0.000 1.025 48 V CB -0.630 31.148 31.823 -0.076 0.000 0.656 48 V HN 0.593 nan 8.190 nan 0.000 0.451 49 E N 0.191 120.381 120.200 -0.017 0.000 2.268 49 E HA -0.130 4.220 4.350 0.000 0.000 0.195 49 E C -0.715 175.943 176.600 0.095 0.000 0.995 49 E CA 1.106 57.571 56.400 0.109 0.000 0.836 49 E CB -0.742 29.027 29.700 0.116 0.000 0.763 49 E HN 0.565 nan 8.360 nan 0.000 0.491 50 P HA -0.067 nan 4.420 nan 0.000 0.230 50 P C 1.243 178.518 177.300 -0.041 0.000 1.168 50 P CA 0.455 63.554 63.100 -0.001 0.000 0.793 50 P CB 0.187 31.874 31.700 -0.023 0.000 0.851 51 L N -0.450 120.727 121.223 -0.077 0.000 2.056 51 L HA -0.097 4.243 4.340 0.000 0.000 0.207 51 L C 1.858 178.637 176.870 -0.151 0.000 1.078 51 L CA 1.966 56.741 54.840 -0.108 0.000 0.749 51 L CB -1.214 40.765 42.059 -0.134 0.000 0.901 51 L HN -0.164 nan 8.230 nan 0.000 0.433 52 I N -0.492 119.953 120.570 -0.207 0.000 2.252 52 I HA -0.212 3.958 4.170 0.000 0.000 0.245 52 I C 2.347 178.286 176.117 -0.297 0.000 1.102 52 I CA 1.458 62.545 61.300 -0.354 0.000 1.385 52 I CB -2.064 35.565 38.000 -0.618 0.000 1.064 52 I HN 0.261 nan 8.210 nan 0.000 0.414 53 T N 1.847 116.283 114.554 -0.197 0.000 2.833 53 T HA -0.099 4.251 4.350 0.000 0.000 0.269 53 T C 1.934 176.611 174.700 -0.039 0.000 1.054 53 T CA 0.801 62.846 62.100 -0.091 0.000 1.135 53 T CB -0.194 68.687 68.868 0.021 0.000 0.869 53 T HN 0.206 nan 8.240 nan 0.000 0.466 54 L N 1.019 122.226 121.223 -0.027 0.000 2.418 54 L HA 0.309 4.649 4.340 0.000 0.000 0.218 54 L C 2.079 179.016 176.870 0.111 0.000 1.125 54 L CA 0.974 55.831 54.840 0.029 0.000 0.835 54 L CB -1.046 41.028 42.059 0.025 0.000 0.953 54 L HN 0.209 nan 8.230 nan 0.000 0.454 55 A N -0.629 122.218 122.820 0.046 0.000 2.302 55 A HA 0.027 4.347 4.320 0.000 0.000 0.219 55 A C 1.835 179.529 177.584 0.184 0.000 1.243 55 A CA -0.034 52.041 52.037 0.065 0.000 0.856 55 A CB -0.234 18.615 19.000 -0.253 0.000 0.893 55 A HN 0.215 nan 8.150 nan 0.000 0.491 56 K N 0.596 121.066 120.400 0.117 0.000 2.057 56 K HA -0.042 4.278 4.320 0.000 0.000 0.206 56 K C 0.508 177.179 176.600 0.118 0.000 1.050 56 K CA 1.613 57.950 56.287 0.084 0.000 0.935 56 K CB -0.357 32.161 32.500 0.030 0.000 0.715 56 K HN 0.626 nan 8.250 nan 0.000 0.439 57 T N -2.181 112.425 114.554 0.087 0.000 2.912 57 T HA 0.224 4.574 4.350 0.000 0.000 0.299 57 T C 0.316 174.792 174.700 -0.373 0.000 1.052 57 T CA -0.887 61.172 62.100 -0.069 0.000 0.996 57 T CB 2.203 71.023 68.868 -0.080 0.000 1.070 57 T HN -0.099 nan 8.240 nan 0.000 0.465 58 D N 1.732 121.768 120.400 -0.606 0.000 2.149 58 D HA -0.003 4.637 4.640 0.000 0.000 0.201 58 D C 1.292 177.151 176.300 -0.735 0.000 0.972 58 D CA 1.657 54.921 54.000 -1.228 0.000 0.835 58 D CB -0.063 40.353 40.800 -0.640 0.000 0.966 58 D HN 0.668 nan 8.370 nan 0.000 0.476 59 S N -1.409 114.063 115.700 -0.380 0.000 4.037 59 S HA -0.303 4.167 4.470 0.000 0.000 0.541 59 S C 1.223 175.701 174.600 -0.204 0.000 1.833 59 S CA 1.614 59.674 58.200 -0.233 0.000 4.032 59 S CB -1.113 61.980 63.200 -0.179 0.000 1.234 59 S HN 0.166 nan 8.310 nan 0.000 0.625 60 V N -0.474 119.351 119.914 -0.148 0.000 3.251 60 V HA 0.465 4.585 4.120 0.000 0.000 0.239 60 V C 1.552 177.594 176.094 -0.088 0.000 1.332 60 V CA 0.759 62.999 62.300 -0.099 0.000 1.224 60 V CB 0.136 31.931 31.823 -0.046 0.000 1.004 60 V HN 0.919 nan 8.190 nan 0.000 0.464 61 A N 0.133 122.901 122.820 -0.087 0.000 2.387 61 A HA 0.262 4.582 4.320 0.000 0.000 0.234 61 A C 1.260 178.806 177.584 -0.063 0.000 1.253 61 A CA 0.449 52.457 52.037 -0.049 0.000 0.894 61 A CB -0.331 18.651 19.000 -0.030 0.000 0.963 61 A HN 0.528 nan 8.150 nan 0.000 0.508 62 N N -0.884 117.734 118.700 -0.136 0.000 2.332 62 N HA 0.059 4.799 4.740 0.000 0.000 0.190 62 N C 1.534 176.978 175.510 -0.109 0.000 1.117 62 N CA 0.450 53.435 53.050 -0.109 0.000 0.883 62 N CB 0.067 38.460 38.487 -0.158 0.000 1.089 62 N HN 0.400 nan 8.380 nan 0.000 0.480 63 R N 1.369 121.715 120.500 -0.257 0.000 2.127 63 R HA 0.215 4.555 4.340 0.000 0.000 0.217 63 R C 1.170 177.261 176.300 -0.348 0.000 1.074 63 R CA 1.277 57.219 56.100 -0.264 0.000 0.991 63 R CB 0.060 30.165 30.300 -0.326 0.000 0.895 63 R HN 0.027 nan 8.270 nan 0.000 0.450 64 R N -0.194 120.229 120.500 -0.128 0.000 2.310 64 R HA 0.217 4.558 4.340 0.000 0.000 0.202 64 R C 1.073 177.422 176.300 0.082 0.000 0.933 64 R CA 0.236 56.378 56.100 0.071 0.000 1.054 64 R CB 0.186 30.593 30.300 0.177 0.000 0.985 64 R HN 0.224 nan 8.270 nan 0.000 0.489 65 L N -0.506 120.723 121.223 0.011 0.000 2.616 65 L HA 0.236 4.576 4.340 0.000 0.000 0.229 65 L C 1.541 178.425 176.870 0.024 0.000 1.110 65 L CA -0.009 54.853 54.840 0.037 0.000 0.884 65 L CB 0.435 42.510 42.059 0.028 0.000 1.115 65 L HN 0.096 nan 8.230 nan 0.000 0.481 66 A N -1.212 121.577 122.820 -0.051 0.000 2.379 66 A HA 0.219 4.539 4.320 0.000 0.000 0.236 66 A C 1.299 178.829 177.584 -0.089 0.000 1.272 66 A CA 0.058 52.039 52.037 -0.094 0.000 0.886 66 A CB -0.366 18.562 19.000 -0.120 0.000 0.962 66 A HN 0.399 nan 8.150 nan 0.000 0.504 67 F N -1.774 118.209 119.950 0.054 0.000 2.682 67 F HA 0.296 4.824 4.527 0.000 0.000 0.308 67 F C 1.793 177.611 175.800 0.030 0.000 1.093 67 F CA 0.357 58.379 58.000 0.038 0.000 1.244 67 F CB 0.779 39.800 39.000 0.035 0.000 1.052 67 F HN 0.286 nan 8.300 nan 0.000 0.573 68 A N 0.646 123.569 122.820 0.172 0.000 2.470 68 A HA 0.357 4.677 4.320 0.000 0.000 0.251 68 A C 0.435 178.064 177.584 0.075 0.000 1.245 68 A CA -0.094 52.008 52.037 0.108 0.000 0.932 68 A CB 0.168 19.218 19.000 0.084 0.000 1.037 68 A HN 0.245 nan 8.150 nan 0.000 0.522 69 R N 0.351 120.893 120.500 0.071 0.000 2.585 69 R HA 0.429 4.769 4.340 0.000 0.000 0.288 69 R C -0.121 176.210 176.300 0.051 0.000 1.194 69 R CA 0.679 56.807 56.100 0.048 0.000 1.006 69 R CB 0.446 30.755 30.300 0.014 0.000 1.229 69 R HN 0.770 nan 8.270 nan 0.000 0.412 70 T N 0.572 115.168 114.554 0.069 0.000 0.541 70 T HA -0.285 4.065 4.350 0.000 0.000 0.774 70 T C 0.227 175.020 174.700 0.156 0.000 0.992 70 T CA 1.004 63.154 62.100 0.083 0.000 4.077 70 T CB -0.262 68.633 68.868 0.046 0.000 2.303 70 T HN 0.929 nan 8.240 nan 0.000 0.398 71 R N -0.437 120.173 120.500 0.183 0.000 2.395 71 R HA 0.128 4.469 4.340 0.000 0.000 0.280 71 R C -0.924 175.527 176.300 0.252 0.000 0.742 71 R CA -0.034 56.251 56.100 0.307 0.000 0.969 71 R CB 0.404 30.797 30.300 0.155 0.000 1.679 71 R HN 0.766 nan 8.270 nan 0.000 0.480 72 D N 1.559 122.060 120.400 0.169 0.000 2.344 72 D HA 0.034 4.674 4.640 0.000 0.000 0.253 72 D C 0.328 176.722 176.300 0.156 0.000 1.255 72 D CA -0.020 54.049 54.000 0.116 0.000 0.894 72 D CB 1.113 41.948 40.800 0.058 0.000 1.067 72 D HN 0.147 nan 8.370 nan 0.000 0.492 73 N N 2.206 121.019 118.700 0.188 0.000 2.149 73 N HA -0.160 4.580 4.740 0.000 0.000 0.188 73 N C 1.362 176.950 175.510 0.131 0.000 1.019 73 N CA 0.792 53.980 53.050 0.231 0.000 0.857 73 N CB 0.147 38.736 38.487 0.169 0.000 0.997 73 N HN 0.472 nan 8.380 nan 0.000 0.426 74 E N 0.930 121.178 120.200 0.079 0.000 2.171 74 E HA -0.150 4.200 4.350 0.000 0.000 0.197 74 E C 2.036 178.646 176.600 0.017 0.000 0.997 74 E CA 0.761 57.186 56.400 0.041 0.000 0.810 74 E CB -0.104 29.612 29.700 0.027 0.000 0.738 74 E HN 0.637 nan 8.360 nan 0.000 0.467 75 I N -1.785 118.788 120.570 0.005 0.000 3.526 75 I HA -0.030 4.140 4.170 0.000 0.000 0.294 75 I C 2.231 178.297 176.117 -0.085 0.000 1.229 75 I CA 0.370 61.645 61.300 -0.042 0.000 1.408 75 I CB -0.075 37.893 38.000 -0.053 0.000 1.127 75 I HN -0.104 nan 8.210 nan 0.000 0.439 76 V N 0.158 120.034 119.914 -0.063 0.000 2.759 76 V HA 0.065 4.186 4.120 0.000 0.000 0.256 76 V C 2.705 178.778 176.094 -0.035 0.000 1.080 76 V CA 1.391 63.623 62.300 -0.113 0.000 1.101 76 V CB -1.220 30.532 31.823 -0.119 0.000 0.698 76 V HN 0.394 nan 8.190 nan 0.000 0.477 77 A N 1.090 123.915 122.820 0.008 0.000 1.898 77 A HA -0.100 4.220 4.320 0.000 0.000 0.216 77 A C 2.288 179.872 177.584 0.000 0.000 1.181 77 A CA 1.850 53.909 52.037 0.037 0.000 0.620 77 A CB -0.482 18.542 19.000 0.041 0.000 0.819 77 A HN 0.604 nan 8.150 nan 0.000 0.442 78 K N -0.265 120.106 120.400 -0.048 0.000 2.147 78 K HA 0.044 4.364 4.320 0.000 0.000 0.205 78 K C 0.173 176.694 176.600 -0.131 0.000 1.049 78 K CA 0.285 56.530 56.287 -0.070 0.000 0.936 78 K CB -0.478 31.975 32.500 -0.078 0.000 0.722 78 K HN 0.422 nan 8.250 nan 0.000 0.446 79 L N 1.263 122.319 121.223 -0.278 0.000 2.483 79 L HA -0.048 4.292 4.340 0.000 0.000 0.276 79 L C -0.014 176.563 176.870 -0.490 0.000 1.213 79 L CA 0.206 54.695 54.840 -0.585 0.000 0.843 79 L CB -0.215 41.141 42.059 -1.171 0.000 1.107 79 L HN 0.302 nan 8.230 nan 0.000 0.487 80 F N -0.362 119.560 119.950 -0.047 0.000 2.795 80 F HA -0.293 4.234 4.527 0.000 0.000 0.297 80 F C 0.808 176.594 175.800 -0.023 0.000 0.699 80 F CA 0.318 58.294 58.000 -0.041 0.000 1.384 80 F CB -2.138 36.830 39.000 -0.053 0.000 1.672 80 F HN 0.591 nan 8.300 nan 0.000 0.345 81 N N 0.521 119.259 118.700 0.064 0.000 2.518 81 N HA 0.108 4.848 4.740 0.000 0.000 0.230 81 N C 1.438 176.976 175.510 0.046 0.000 1.022 81 N CA 0.941 54.025 53.050 0.056 0.000 1.172 81 N CB -0.109 38.394 38.487 0.027 0.000 1.498 81 N HN 0.233 nan 8.380 nan 0.000 0.602 82 E N 0.088 120.311 120.200 0.038 0.000 2.583 82 E HA 0.234 4.584 4.350 0.000 0.000 0.213 82 E C -0.599 176.084 176.600 0.139 0.000 0.989 82 E CA -0.079 56.354 56.400 0.055 0.000 0.991 82 E CB 0.581 30.294 29.700 0.021 0.000 1.040 82 E HN 0.126 nan 8.360 nan 0.000 0.481 83 L N 0.205 121.471 121.223 0.071 0.000 2.262 83 L HA 0.505 4.845 4.340 0.000 0.000 0.288 83 L C 1.210 178.057 176.870 -0.039 0.000 1.035 83 L CA 0.210 55.072 54.840 0.037 0.000 0.820 83 L CB 1.273 43.269 42.059 -0.105 0.000 1.204 83 L HN 0.179 nan 8.230 nan 0.000 0.424 84 G N 3.962 112.769 108.800 0.013 0.000 4.244 84 G HA2 -0.231 3.729 3.960 0.000 0.000 0.222 84 G HA3 -0.231 3.729 3.960 0.000 0.000 0.222 84 G C -1.501 173.454 174.900 0.093 0.000 1.665 84 G CA 0.043 45.129 45.100 -0.024 0.000 1.315 84 G HN 0.414 nan 8.290 nan 0.000 0.637 85 P HA 0.001 nan 4.420 nan 0.000 0.218 85 P C 1.632 178.952 177.300 0.033 0.000 1.148 85 P CA 1.657 64.790 63.100 0.055 0.000 0.822 85 P CB -0.152 31.576 31.700 0.045 0.000 0.784 86 R N -1.241 119.270 120.500 0.018 0.000 2.235 86 R HA 0.002 4.342 4.340 0.000 0.000 0.213 86 R C 0.857 176.962 176.300 -0.324 0.000 1.059 86 R CA 0.938 56.920 56.100 -0.197 0.000 0.997 86 R CB -0.381 29.695 30.300 -0.373 0.000 0.884 86 R HN 0.156 nan 8.270 nan 0.000 0.462 87 F N -0.785 119.125 119.950 -0.068 0.000 2.639 87 F HA 0.350 4.877 4.527 0.000 0.000 0.302 87 F C 1.348 177.122 175.800 -0.043 0.000 1.097 87 F CA -0.177 57.790 58.000 -0.055 0.000 1.294 87 F CB 0.887 39.742 39.000 -0.242 0.000 1.027 87 F HN 0.026 nan 8.300 nan 0.000 0.550 88 A N -0.260 122.615 122.820 0.091 0.000 2.278 88 A HA 0.051 4.371 4.320 0.000 0.000 0.212 88 A C 1.772 179.409 177.584 0.089 0.000 1.213 88 A CA 0.845 52.931 52.037 0.082 0.000 0.840 88 A CB -0.735 18.290 19.000 0.041 0.000 0.866 88 A HN 0.247 nan 8.150 nan 0.000 0.489 89 S N -0.059 115.692 115.700 0.085 0.000 2.597 89 S HA 0.301 4.771 4.470 0.000 0.000 0.224 89 S C 0.568 175.218 174.600 0.082 0.000 0.955 89 S CA -0.365 57.865 58.200 0.050 0.000 0.933 89 S CB -0.197 62.999 63.200 -0.006 0.000 0.788 89 S HN 0.748 nan 8.310 nan 0.000 0.488 90 R N -0.991 119.602 120.500 0.155 0.000 2.756 90 R HA 0.765 5.105 4.340 0.000 0.000 0.273 90 R C -2.062 174.359 176.300 0.201 0.000 1.030 90 R CA -0.927 55.258 56.100 0.142 0.000 0.887 90 R CB 0.689 31.075 30.300 0.144 0.000 1.274 90 R HN 0.135 nan 8.270 nan 0.000 0.461 91 A N 0.597 123.471 122.820 0.090 0.000 2.375 91 A HA 0.699 5.019 4.320 0.000 0.000 0.291 91 A C 0.382 177.881 177.584 -0.142 0.000 1.160 91 A CA -0.065 52.015 52.037 0.071 0.000 0.747 91 A CB 0.821 19.847 19.000 0.044 0.000 1.170 91 A HN 1.560 nan 8.150 nan 0.000 0.458 92 G N 1.471 109.989 108.800 -0.469 0.000 2.804 92 G HA2 0.377 4.337 3.960 0.000 0.000 0.230 92 G HA3 0.377 4.337 3.960 0.000 0.000 0.230 92 G C 1.234 175.550 174.900 -0.974 0.000 1.386 92 G CA 0.655 45.200 45.100 -0.925 0.000 0.875 92 G HN 2.811 nan 8.290 nan 0.000 0.557 93 G N -2.235 106.179 108.800 -0.642 0.000 2.372 93 G HA2 -0.038 3.922 3.960 0.000 0.000 0.297 93 G HA3 -0.038 3.922 3.960 0.000 0.000 0.297 93 G C 0.371 175.178 174.900 -0.155 0.000 1.005 93 G CA 1.310 46.239 45.100 -0.285 0.000 1.173 93 G HN 1.708 nan 8.290 nan 0.000 0.511 94 Y N -0.499 119.824 120.300 0.039 0.000 2.461 94 Y HA 0.467 5.017 4.550 0.000 0.000 0.277 94 Y C 1.624 177.531 175.900 0.011 0.000 1.182 94 Y CA 0.194 58.331 58.100 0.062 0.000 1.276 94 Y CB 0.539 38.911 38.460 -0.147 0.000 1.087 94 Y HN 0.391 nan 8.280 nan 0.000 0.519 95 T N 0.704 115.328 114.554 0.117 0.000 2.993 95 T HA 0.541 4.891 4.350 0.000 0.000 0.312 95 T C -0.660 174.078 174.700 0.062 0.000 1.115 95 T CA -0.837 61.313 62.100 0.083 0.000 1.027 95 T CB 0.999 69.888 68.868 0.034 0.000 1.116 95 T HN 0.089 nan 8.240 nan 0.000 0.464 96 R N 3.505 124.047 120.500 0.071 0.000 2.532 96 R HA 0.637 4.977 4.340 0.000 0.000 0.272 96 R C 0.535 176.867 176.300 0.053 0.000 1.032 96 R CA -0.650 55.481 56.100 0.052 0.000 1.089 96 R CB 1.068 31.402 30.300 0.058 0.000 1.098 96 R HN 0.551 nan 8.270 nan 0.000 0.526 97 I N 0.354 120.951 120.570 0.045 0.000 3.904 97 I HA 0.133 4.303 4.170 0.000 0.000 0.235 97 I C -0.131 176.026 176.117 0.067 0.000 1.062 97 I CA -0.096 61.230 61.300 0.045 0.000 1.574 97 I CB 0.148 38.161 38.000 0.022 0.000 1.503 97 I HN 0.371 nan 8.210 nan 0.000 0.463 98 L N 1.219 122.468 121.223 0.044 0.000 0.616 98 L HA -0.189 4.151 4.340 0.000 0.000 0.357 98 L C -0.881 175.993 176.870 0.007 0.000 1.004 98 L CA 0.271 55.133 54.840 0.036 0.000 1.223 98 L CB -0.703 41.405 42.059 0.082 0.000 0.132 98 L HN 0.316 nan 8.230 nan 0.000 0.117 99 K N 1.980 122.340 120.400 -0.066 0.000 2.267 99 K HA 0.886 5.206 4.320 0.000 0.000 0.246 99 K C -0.840 175.653 176.600 -0.179 0.000 0.954 99 K CA -0.691 55.536 56.287 -0.099 0.000 0.824 99 K CB 2.268 34.719 32.500 -0.082 0.000 1.167 99 K HN 0.513 nan 8.250 nan 0.000 0.431 100 C N -0.137 119.044 119.300 -0.199 0.000 3.335 100 C HA 0.582 5.042 4.460 0.000 0.000 0.356 100 C C 1.302 176.112 174.990 -0.299 0.000 1.570 100 C CA -0.782 58.085 59.018 -0.252 0.000 1.271 100 C CB 1.212 28.811 27.740 -0.235 0.000 1.873 100 C HN 1.039 nan 8.230 nan 0.000 0.439 101 G N -0.049 108.574 108.800 -0.294 0.000 3.107 101 G HA2 0.484 4.444 3.960 0.000 0.000 0.155 101 G HA3 0.484 4.444 3.960 0.000 0.000 0.155 101 G C -0.697 173.780 174.900 -0.705 0.000 1.875 101 G CA 0.516 45.372 45.100 -0.406 0.000 1.004 101 G HN 0.494 nan 8.290 nan 0.000 0.480 102 F N -1.590 118.355 119.950 -0.009 0.000 2.654 102 F HA 0.587 5.114 4.527 0.000 0.000 0.334 102 F C 0.523 176.326 175.800 0.005 0.000 1.078 102 F CA -0.891 57.108 58.000 -0.001 0.000 0.986 102 F CB 1.747 40.745 39.000 -0.003 0.000 1.362 102 F HN 0.253 nan 8.300 nan 0.000 0.498 103 R N 0.606 121.237 120.500 0.217 0.000 2.459 103 R HA 0.594 4.934 4.340 0.000 0.000 0.281 103 R C 0.650 177.020 176.300 0.117 0.000 1.050 103 R CA 0.179 56.355 56.100 0.126 0.000 1.055 103 R CB 1.389 31.749 30.300 0.100 0.000 1.045 103 R HN 0.864 nan 8.270 nan 0.000 0.495 104 A N 3.639 126.504 122.820 0.075 0.000 1.858 104 A HA -0.010 4.310 4.320 0.000 0.000 0.216 104 A C 1.083 178.691 177.584 0.039 0.000 1.190 104 A CA 1.479 53.548 52.037 0.053 0.000 0.617 104 A CB -0.860 18.164 19.000 0.040 0.000 0.827 104 A HN 0.767 nan 8.150 nan 0.000 0.443 105 G N 0.015 108.835 108.800 0.034 0.000 2.351 105 G HA2 0.446 4.406 3.960 0.000 0.000 0.287 105 G HA3 0.446 4.406 3.960 0.000 0.000 0.287 105 G C -0.443 174.471 174.900 0.023 0.000 1.159 105 G CA 0.334 45.448 45.100 0.023 0.000 0.929 105 G HN 0.391 nan 8.290 nan 0.000 0.435 106 D N 1.092 121.498 120.400 0.009 0.000 3.254 106 D HA -0.205 4.435 4.640 0.000 0.000 0.216 106 D C 0.117 176.420 176.300 0.005 0.000 1.556 106 D CA 0.959 54.959 54.000 -0.001 0.000 1.105 106 D CB -0.328 40.473 40.800 0.003 0.000 0.682 106 D HN 0.507 nan 8.370 nan 0.000 0.810 107 N N 0.143 118.849 118.700 0.009 0.000 2.265 107 N HA 0.849 5.589 4.740 0.000 0.000 0.300 107 N C -1.231 174.349 175.510 0.115 0.000 1.148 107 N CA 0.197 53.273 53.050 0.044 0.000 0.772 107 N CB 2.184 40.626 38.487 -0.076 0.000 1.434 107 N HN 0.701 nan 8.380 nan 0.000 0.481 108 A N 0.853 123.820 122.820 0.245 0.000 2.586 108 A HA 0.494 4.814 4.320 0.000 0.000 0.296 108 A C -3.093 174.613 177.584 0.204 0.000 1.040 108 A CA -0.872 51.270 52.037 0.176 0.000 0.701 108 A CB 1.153 20.209 19.000 0.092 0.000 1.277 108 A HN 0.445 nan 8.150 nan 0.000 0.413 109 P HA 0.506 nan 4.420 nan 0.000 0.278 109 P C -0.541 176.711 177.300 -0.080 0.000 1.238 109 P CA -0.180 62.863 63.100 -0.096 0.000 0.794 109 P CB 1.055 32.687 31.700 -0.112 0.000 0.955 110 M N 2.643 122.148 119.600 -0.158 0.000 2.478 110 M HA 0.658 5.138 4.480 0.000 0.000 0.327 110 M C -1.024 175.239 176.300 -0.062 0.000 1.187 110 M CA -0.606 54.653 55.300 -0.069 0.000 1.022 110 M CB 1.331 33.896 32.600 -0.059 0.000 1.629 110 M HN 0.519 nan 8.290 nan 0.000 0.461 111 A N 2.408 125.243 122.820 0.025 0.000 2.486 111 A HA 0.718 5.038 4.320 0.000 0.000 0.289 111 A C -1.288 176.425 177.584 0.216 0.000 1.176 111 A CA -0.418 51.657 52.037 0.064 0.000 0.757 111 A CB 0.802 19.840 19.000 0.064 0.000 1.337 111 A HN 0.866 nan 8.150 nan 0.000 0.423 112 Y N -0.306 119.985 120.300 -0.016 0.000 2.499 112 Y HA 0.249 4.799 4.550 0.000 0.000 0.253 112 Y C 0.697 176.602 175.900 0.008 0.000 1.105 112 Y CA -1.163 56.933 58.100 -0.007 0.000 1.240 112 Y CB 0.193 38.647 38.460 -0.010 0.000 1.289 112 Y HN 0.609 nan 8.280 nan 0.000 0.534 113 I N 3.590 124.235 120.570 0.124 0.000 3.435 113 I HA -0.178 3.992 4.170 0.000 0.000 0.354 113 I C -0.507 175.636 176.117 0.043 0.000 1.211 113 I CA 1.022 62.366 61.300 0.074 0.000 1.512 113 I CB -0.051 37.988 38.000 0.064 0.000 1.295 113 I HN 0.397 nan 8.210 nan 0.000 0.472 114 E N 6.476 126.704 120.200 0.046 0.000 2.375 114 E HA 0.485 4.835 4.350 0.000 0.000 0.280 114 E C -1.320 175.318 176.600 0.064 0.000 0.972 114 E CA -0.895 55.529 56.400 0.040 0.000 0.782 114 E CB 0.466 30.171 29.700 0.008 0.000 1.229 114 E HN 0.464 nan 8.360 nan 0.000 0.439 115 L N 2.328 123.598 121.223 0.078 0.000 2.485 115 L HA 0.071 4.411 4.340 0.000 0.000 0.275 115 L C 1.540 178.531 176.870 0.201 0.000 1.207 115 L CA -0.210 54.711 54.840 0.134 0.000 0.855 115 L CB 0.845 42.989 42.059 0.142 0.000 1.114 115 L HN 0.702 nan 8.230 nan 0.000 0.485 116 V N 1.605 121.692 119.914 0.289 0.000 2.407 116 V HA -0.129 3.991 4.120 0.000 0.000 0.248 116 V C 0.559 176.749 176.094 0.160 0.000 1.055 116 V CA 1.684 64.115 62.300 0.219 0.000 1.049 116 V CB -0.121 31.831 31.823 0.215 0.000 0.662 116 V HN 0.753 nan 8.190 nan 0.000 0.455 117 D N -0.989 119.530 120.400 0.198 0.000 2.375 117 D HA 0.500 5.140 4.640 0.000 0.000 0.247 117 D C 0.398 176.717 176.300 0.031 0.000 1.061 117 D CA -0.271 53.681 54.000 -0.080 0.000 0.834 117 D CB 2.416 42.875 40.800 -0.569 0.000 1.247 117 D HN 0.288 nan 8.370 nan 0.000 0.489 118 R N 0.414 120.914 120.500 -0.001 0.000 5.238 118 R HA 0.080 4.420 4.340 0.000 0.000 0.061 118 R C 0.028 176.325 176.300 -0.006 0.000 0.721 118 R CA -0.068 56.047 56.100 0.025 0.000 1.410 118 R CB 0.175 30.503 30.300 0.047 0.000 1.353 118 R HN 0.229 nan 8.270 nan 0.000 0.401 119 S N -0.073 115.624 115.700 -0.004 0.000 2.993 119 S HA 0.319 4.789 4.470 0.000 0.000 0.257 119 S C -0.999 173.595 174.600 -0.011 0.000 0.997 119 S CA -0.402 57.791 58.200 -0.012 0.000 1.191 119 S CB 1.444 64.642 63.200 -0.004 0.000 1.143 119 S HN 0.250 nan 8.310 nan 0.000 0.655 120 E N 0.000 120.196 120.200 -0.007 0.000 2.725 120 E HA 0.000 4.350 4.350 0.000 0.000 0.291 120 E CA 0.000 56.401 56.400 0.001 0.000 0.976 120 E CB 0.000 29.711 29.700 0.019 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440