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 2qbk_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 0.000 176.158 176.300 -0.236 0.000 1.140 1 M CA 0.000 55.104 55.300 -0.326 0.000 0.988 1 M CB 0.000 32.205 32.600 -0.658 0.000 1.302 2 R N 2.013 122.428 120.500 -0.141 0.000 3.953 2 R HA -0.131 4.209 4.340 0.000 0.000 0.340 2 R C -1.126 175.212 176.300 0.062 0.000 1.195 2 R CA 1.062 57.145 56.100 -0.028 0.000 0.929 2 R CB -1.982 28.317 30.300 -0.002 0.000 1.402 2 R HN 0.690 nan 8.270 nan 0.000 0.540 3 H N 2.287 121.359 119.070 0.002 0.000 3.216 3 H HA 0.009 4.565 4.556 0.000 0.000 0.283 3 H C 1.126 176.455 175.328 0.002 0.000 0.921 3 H CA 1.312 57.361 56.048 0.002 0.000 1.419 3 H CB 0.269 30.032 29.762 0.002 0.000 1.460 3 H HN 0.159 nan 8.280 nan 0.000 0.553 4 R N 1.000 121.571 120.500 0.118 0.000 3.878 4 R HA -0.198 4.142 4.340 0.000 0.000 0.330 4 R C -0.375 175.953 176.300 0.048 0.000 1.186 4 R CA 0.568 56.703 56.100 0.058 0.000 0.885 4 R CB -1.459 28.868 30.300 0.045 0.000 1.377 4 R HN 0.549 nan 8.270 nan 0.000 0.523 5 K N 1.614 122.045 120.400 0.052 0.000 2.266 5 K HA 0.219 4.539 4.320 0.000 0.000 0.274 5 K C 0.474 177.092 176.600 0.030 0.000 1.090 5 K CA 0.036 56.344 56.287 0.035 0.000 0.925 5 K CB 1.347 33.864 32.500 0.030 0.000 1.225 5 K HN 0.104 nan 8.250 nan 0.000 0.458 6 S N 2.246 117.960 115.700 0.025 0.000 2.608 6 S HA 0.523 4.993 4.470 0.000 0.000 0.261 6 S C 0.130 174.746 174.600 0.026 0.000 1.314 6 S CA 0.524 58.737 58.200 0.023 0.000 0.992 6 S CB 0.533 63.744 63.200 0.017 0.000 0.935 6 S HN 0.871 nan 8.310 nan 0.000 0.564 7 G N 1.780 110.598 108.800 0.030 0.000 3.190 7 G HA2 -0.120 3.840 3.960 0.000 0.000 0.686 7 G HA3 -0.120 3.840 3.960 0.000 0.000 0.686 7 G C -0.626 174.301 174.900 0.046 0.000 1.033 7 G CA -0.323 44.802 45.100 0.042 0.000 0.797 7 G HN 0.868 nan 8.290 nan 0.000 0.567 8 R N 1.564 122.104 120.500 0.066 0.000 2.486 8 R HA 0.580 4.920 4.340 0.000 0.000 0.286 8 R C 1.497 177.835 176.300 0.064 0.000 0.999 8 R CA -0.085 56.055 56.100 0.067 0.000 0.993 8 R CB 0.680 31.031 30.300 0.086 0.000 1.084 8 R HN 0.790 nan 8.270 nan 0.000 0.487 9 Q N 4.659 124.481 119.800 0.037 0.000 2.247 9 Q HA 0.091 4.431 4.340 0.000 0.000 0.211 9 Q C 0.629 176.628 176.000 -0.003 0.000 0.861 9 Q CA -0.111 55.697 55.803 0.008 0.000 0.949 9 Q CB 0.390 29.130 28.738 0.003 0.000 1.115 9 Q HN 0.636 nan 8.270 nan 0.000 0.507 10 L N 0.344 121.582 121.223 0.025 0.000 3.601 10 L HA -0.413 3.927 4.340 0.000 0.000 0.053 10 L C -0.127 176.751 176.870 0.013 0.000 4.292 10 L CA 2.507 57.361 54.840 0.024 0.000 0.729 10 L CB -1.852 40.207 42.059 -0.001 0.000 3.467 10 L HN 0.795 nan 8.230 nan 0.000 0.777 11 N N -1.363 117.341 118.700 0.007 0.000 3.906 11 N HA 0.336 5.076 4.740 0.000 0.000 0.132 11 N C -0.724 174.808 175.510 0.036 0.000 1.338 11 N CA -0.115 52.945 53.050 0.017 0.000 1.425 11 N CB 0.534 39.033 38.487 0.020 0.000 1.713 11 N HN 0.413 nan 8.380 nan 0.000 0.721 12 R N 0.481 120.996 120.500 0.026 0.000 3.086 12 R HA 0.144 4.484 4.340 0.000 0.000 0.286 12 R C -1.598 174.709 176.300 0.012 0.000 0.958 12 R CA -0.762 55.361 56.100 0.038 0.000 0.822 12 R CB 0.064 30.474 30.300 0.183 0.000 1.382 12 R HN 0.404 nan 8.270 nan 0.000 0.519 13 N N -0.652 118.049 118.700 0.002 0.000 2.415 13 N HA 0.071 4.811 4.740 0.000 0.000 0.248 13 N C 0.059 175.566 175.510 -0.005 0.000 1.271 13 N CA 0.198 53.243 53.050 -0.008 0.000 0.913 13 N CB 0.759 39.233 38.487 -0.022 0.000 1.129 13 N HN 0.427 nan 8.380 nan 0.000 0.444 14 S N -0.726 114.965 115.700 -0.016 0.000 2.803 14 S HA -0.044 4.426 4.470 0.000 0.000 0.226 14 S C 1.040 175.627 174.600 -0.021 0.000 0.962 14 S CA 0.314 58.499 58.200 -0.025 0.000 0.968 14 S CB -0.921 62.269 63.200 -0.017 0.000 0.786 14 S HN 0.643 nan 8.310 nan 0.000 0.527 15 S N -1.174 114.522 115.700 -0.006 0.000 2.540 15 S HA 0.231 4.701 4.470 0.000 0.000 0.222 15 S C 1.128 175.751 174.600 0.039 0.000 1.008 15 S CA -0.263 57.938 58.200 0.002 0.000 0.939 15 S CB -0.098 63.098 63.200 -0.006 0.000 0.865 15 S HN 0.807 nan 8.310 nan 0.000 0.499 16 H N 1.080 120.087 119.070 -0.106 0.000 2.300 16 H HA 0.242 4.798 4.556 0.000 0.000 0.322 16 H C 2.118 177.317 175.328 -0.215 0.000 1.088 16 H CA 0.156 56.125 56.048 -0.131 0.000 1.532 16 H CB 0.140 29.826 29.762 -0.128 0.000 1.488 16 H HN 0.222 nan 8.280 nan 0.000 0.607 17 R N 0.485 120.786 120.500 -0.332 0.000 2.153 17 R HA -0.150 4.190 4.340 0.000 0.000 0.252 17 R C 1.376 177.371 176.300 -0.508 0.000 1.158 17 R CA 1.042 56.706 56.100 -0.727 0.000 0.975 17 R CB -0.252 29.694 30.300 -0.590 0.000 0.871 17 R HN 0.377 nan 8.270 nan 0.000 0.450 18 Q N -0.152 119.521 119.800 -0.213 0.000 2.600 18 Q HA 0.154 4.494 4.340 0.000 0.000 0.276 18 Q C 0.043 176.010 176.000 -0.055 0.000 1.006 18 Q CA 0.417 56.170 55.803 -0.083 0.000 0.942 18 Q CB 0.766 29.480 28.738 -0.041 0.000 1.383 18 Q HN 0.444 nan 8.270 nan 0.000 0.414 19 A N -0.256 122.515 122.820 -0.082 0.000 3.134 19 A HA -0.127 4.193 4.320 0.000 0.000 0.200 19 A C 1.268 178.828 177.584 -0.040 0.000 1.506 19 A CA 0.562 52.580 52.037 -0.031 0.000 1.391 19 A CB -0.954 18.043 19.000 -0.006 0.000 1.156 19 A HN 0.447 nan 8.150 nan 0.000 0.432 20 M N -0.305 119.188 119.600 -0.178 0.000 2.346 20 M HA 0.150 4.630 4.480 0.000 0.000 0.263 20 M C 1.479 177.817 176.300 0.064 0.000 1.064 20 M CA 2.139 57.333 55.300 -0.178 0.000 1.083 20 M CB -0.654 31.624 32.600 -0.537 0.000 1.399 20 M HN 0.376 nan 8.290 nan 0.000 0.435 21 F N -0.184 119.708 119.950 -0.097 0.000 2.473 21 F HA 0.137 4.664 4.527 0.000 0.000 0.294 21 F C 2.735 178.512 175.800 -0.039 0.000 1.103 21 F CA 0.055 58.016 58.000 -0.064 0.000 1.442 21 F CB -0.088 38.877 39.000 -0.058 0.000 1.097 21 F HN 0.200 nan 8.300 nan 0.000 0.547 22 R N 1.062 121.657 120.500 0.157 0.000 2.062 22 R HA -0.118 4.222 4.340 0.000 0.000 0.229 22 R C 1.623 177.963 176.300 0.068 0.000 1.128 22 R CA 1.616 57.766 56.100 0.084 0.000 0.960 22 R CB -0.202 30.126 30.300 0.047 0.000 0.855 22 R HN 0.128 nan 8.270 nan 0.000 0.432 23 N N 0.541 119.279 118.700 0.063 0.000 2.453 23 N HA -0.171 4.569 4.740 0.000 0.000 0.183 23 N C 1.521 177.067 175.510 0.061 0.000 1.041 23 N CA 1.307 54.391 53.050 0.056 0.000 0.900 23 N CB -0.062 38.453 38.487 0.047 0.000 0.961 23 N HN 0.424 nan 8.380 nan 0.000 0.443 24 M N 0.065 119.708 119.600 0.072 0.000 2.557 24 M HA 0.200 4.680 4.480 0.000 0.000 0.262 24 M C 1.947 178.268 176.300 0.035 0.000 1.168 24 M CA 0.654 55.986 55.300 0.054 0.000 1.194 24 M CB 0.025 32.667 32.600 0.070 0.000 1.311 24 M HN 0.013 nan 8.290 nan 0.000 0.489 25 A N 0.750 123.588 122.820 0.030 0.000 1.849 25 A HA -0.090 4.230 4.320 0.000 0.000 0.217 25 A C 2.321 179.920 177.584 0.025 0.000 1.202 25 A CA 2.143 54.184 52.037 0.007 0.000 0.629 25 A CB -2.041 16.963 19.000 0.007 0.000 0.834 25 A HN 0.667 nan 8.150 nan 0.000 0.447 26 G N -1.214 107.609 108.800 0.039 0.000 2.485 26 G HA2 -0.219 3.741 3.960 0.000 0.000 0.221 26 G HA3 -0.219 3.741 3.960 0.000 0.000 0.221 26 G C 1.880 176.820 174.900 0.066 0.000 1.115 26 G CA 1.677 46.804 45.100 0.047 0.000 0.751 26 G HN 0.606 nan 8.290 nan 0.000 0.567 27 S N -0.268 115.480 115.700 0.080 0.000 2.357 27 S HA -0.005 4.465 4.470 0.000 0.000 0.221 27 S C 2.228 176.925 174.600 0.163 0.000 1.031 27 S CA 0.919 59.198 58.200 0.132 0.000 0.982 27 S CB -0.301 62.954 63.200 0.091 0.000 0.853 27 S HN 0.227 nan 8.310 nan 0.000 0.458 28 L N 2.010 123.287 121.223 0.091 0.000 2.127 28 L HA -0.040 4.300 4.340 0.000 0.000 0.211 28 L C 2.171 179.095 176.870 0.089 0.000 1.089 28 L CA 1.694 56.584 54.840 0.082 0.000 0.757 28 L CB -1.157 40.920 42.059 0.030 0.000 0.899 28 L HN 0.269 nan 8.230 nan 0.000 0.434 29 V N 0.203 120.155 119.914 0.063 0.000 2.515 29 V HA -0.225 3.895 4.120 0.000 0.000 0.250 29 V C 2.751 178.865 176.094 0.033 0.000 1.058 29 V CA 1.433 63.757 62.300 0.040 0.000 1.064 29 V CB -0.526 31.306 31.823 0.014 0.000 0.675 29 V HN 0.462 nan 8.190 nan 0.000 0.461 30 R N -0.385 120.143 120.500 0.046 0.000 2.056 30 R HA -0.088 4.252 4.340 0.000 0.000 0.227 30 R C 2.209 178.408 176.300 -0.168 0.000 1.149 30 R CA 1.814 57.870 56.100 -0.073 0.000 0.937 30 R CB -0.310 29.931 30.300 -0.098 0.000 0.835 30 R HN 0.599 nan 8.270 nan 0.000 0.430 31 H N -0.227 118.861 119.070 0.031 0.000 2.592 31 H HA 0.161 4.717 4.556 0.000 0.000 0.265 31 H C 0.113 175.466 175.328 0.042 0.000 0.955 31 H CA 0.441 56.510 56.048 0.035 0.000 1.175 31 H CB 0.319 30.105 29.762 0.040 0.000 1.433 31 H HN 0.280 nan 8.280 nan 0.000 0.537 32 E N -0.986 119.309 120.200 0.158 0.000 3.799 32 E HA -0.212 4.138 4.350 0.000 0.000 0.320 32 E C -0.669 176.004 176.600 0.120 0.000 0.760 32 E CA 0.987 57.459 56.400 0.120 0.000 1.153 32 E CB -1.993 27.767 29.700 0.099 0.000 1.589 32 E HN 0.505 nan 8.360 nan 0.000 0.448 33 I N -1.864 118.791 120.570 0.141 0.000 2.722 33 I HA 0.625 4.795 4.170 0.000 0.000 0.292 33 I C -0.609 175.581 176.117 0.122 0.000 1.267 33 I CA -0.997 60.385 61.300 0.136 0.000 1.036 33 I CB 1.606 39.687 38.000 0.135 0.000 1.281 33 I HN -0.002 nan 8.210 nan 0.000 0.423 34 I N 3.659 124.300 120.570 0.119 0.000 2.913 34 I HA 0.494 4.664 4.170 0.000 0.000 0.302 34 I C -1.132 174.940 176.117 -0.075 0.000 1.246 34 I CA -0.947 60.367 61.300 0.023 0.000 1.010 34 I CB 2.775 40.760 38.000 -0.025 0.000 1.259 34 I HN 0.596 nan 8.210 nan 0.000 0.434 35 K N 1.967 122.213 120.400 -0.255 0.000 2.533 35 K HA 0.481 4.801 4.320 0.000 0.000 0.207 35 K C -0.422 175.994 176.600 -0.306 0.000 1.052 35 K CA -0.492 55.445 56.287 -0.585 0.000 1.030 35 K CB 1.190 33.129 32.500 -0.934 0.000 1.522 35 K HN 0.480 nan 8.250 nan 0.000 0.543 36 T N 0.008 114.442 114.554 -0.201 0.000 2.876 36 T HA 0.353 4.703 4.350 0.000 0.000 0.277 36 T C -0.218 174.427 174.700 -0.091 0.000 0.997 36 T CA -0.576 61.455 62.100 -0.114 0.000 0.966 36 T CB 0.669 69.495 68.868 -0.070 0.000 1.312 36 T HN 0.507 nan 8.240 nan 0.000 0.598 37 T N 2.666 117.194 114.554 -0.044 0.000 2.926 37 T HA 0.119 4.469 4.350 0.000 0.000 0.307 37 T C 1.504 176.192 174.700 -0.021 0.000 1.059 37 T CA -0.218 61.870 62.100 -0.020 0.000 1.122 37 T CB 0.568 69.440 68.868 0.008 0.000 0.972 37 T HN 0.531 nan 8.240 nan 0.000 0.545 38 L N 4.577 125.795 121.223 -0.008 0.000 1.990 38 L HA -0.015 4.325 4.340 0.000 0.000 0.213 38 L C -0.887 175.977 176.870 -0.011 0.000 1.072 38 L CA 2.097 56.933 54.840 -0.007 0.000 0.755 38 L CB -1.305 40.761 42.059 0.013 0.000 0.889 38 L HN 0.491 nan 8.230 nan 0.000 0.432 39 P HA -0.178 nan 4.420 nan 0.000 0.215 39 P C 1.276 178.577 177.300 0.003 0.000 1.157 39 P CA 1.696 64.804 63.100 0.013 0.000 0.863 39 P CB -0.123 31.598 31.700 0.035 0.000 0.787 40 K N -0.527 119.887 120.400 0.023 0.000 2.160 40 K HA -0.149 4.171 4.320 0.000 0.000 0.206 40 K C 2.025 178.529 176.600 -0.160 0.000 1.047 40 K CA 1.710 58.007 56.287 0.016 0.000 0.930 40 K CB -0.646 31.898 32.500 0.072 0.000 0.720 40 K HN 0.109 nan 8.250 nan 0.000 0.450 41 A N 1.709 124.462 122.820 -0.111 0.000 1.855 41 A HA -0.102 4.218 4.320 0.000 0.000 0.213 41 A C 1.808 179.308 177.584 -0.141 0.000 1.195 41 A CA 1.035 52.993 52.037 -0.131 0.000 0.610 41 A CB -0.212 18.742 19.000 -0.077 0.000 0.837 41 A HN 0.147 nan 8.150 nan 0.000 0.444 42 K N -0.314 120.030 120.400 -0.094 0.000 2.520 42 K HA -0.106 4.214 4.320 0.000 0.000 0.197 42 K C 1.474 178.009 176.600 -0.109 0.000 1.043 42 K CA 1.107 57.346 56.287 -0.080 0.000 0.944 42 K CB 0.072 32.547 32.500 -0.042 0.000 0.770 42 K HN 0.441 nan 8.250 nan 0.000 0.480 43 E N 0.141 120.234 120.200 -0.178 0.000 2.152 43 E HA -0.038 4.312 4.350 0.000 0.000 0.195 43 E C 1.839 178.165 176.600 -0.458 0.000 0.934 43 E CA 0.216 56.462 56.400 -0.257 0.000 0.869 43 E CB -0.221 29.342 29.700 -0.229 0.000 0.842 43 E HN 0.098 nan 8.360 nan 0.000 0.472 44 L N 2.315 123.159 121.223 -0.631 0.000 2.137 44 L HA -0.202 4.138 4.340 0.000 0.000 0.213 44 L C 2.357 179.053 176.870 -0.291 0.000 1.085 44 L CA 1.805 56.306 54.840 -0.566 0.000 0.760 44 L CB -0.453 41.366 42.059 -0.400 0.000 0.893 44 L HN 0.011 nan 8.230 nan 0.000 0.434 45 R N 0.669 121.040 120.500 -0.216 0.000 2.132 45 R HA -0.193 4.147 4.340 0.000 0.000 0.233 45 R C 1.307 177.534 176.300 -0.121 0.000 1.125 45 R CA 2.156 58.172 56.100 -0.140 0.000 0.914 45 R CB -0.424 29.805 30.300 -0.118 0.000 0.845 45 R HN 0.558 nan 8.270 nan 0.000 0.431 46 R N 0.866 121.298 120.500 -0.115 0.000 4.886 46 R HA 0.039 4.379 4.340 0.000 0.000 0.181 46 R C 0.134 176.395 176.300 -0.066 0.000 1.989 46 R CA 0.041 56.094 56.100 -0.077 0.000 1.623 46 R CB 0.312 30.579 30.300 -0.056 0.000 1.383 46 R HN 0.191 nan 8.270 nan 0.000 0.847 47 V N -0.735 119.134 119.914 -0.075 0.000 3.474 47 V HA -0.103 4.017 4.120 0.000 0.000 0.195 47 V C 1.804 177.878 176.094 -0.034 0.000 1.431 47 V CA 0.598 62.868 62.300 -0.051 0.000 1.268 47 V CB 0.467 32.233 31.823 -0.095 0.000 1.195 47 V HN 0.323 nan 8.190 nan 0.000 0.542 48 V N -1.204 118.681 119.914 -0.048 0.000 2.500 48 V HA 0.047 4.167 4.120 0.000 0.000 0.243 48 V C 2.059 178.148 176.094 -0.007 0.000 1.039 48 V CA 1.633 63.911 62.300 -0.036 0.000 1.053 48 V CB -0.815 30.982 31.823 -0.045 0.000 0.695 48 V HN 0.544 nan 8.190 nan 0.000 0.463 49 E N 1.472 121.686 120.200 0.023 0.000 2.086 49 E HA -0.219 4.131 4.350 0.000 0.000 0.200 49 E C 0.080 176.784 176.600 0.173 0.000 1.012 49 E CA 2.303 58.794 56.400 0.151 0.000 0.812 49 E CB -1.578 28.109 29.700 -0.022 0.000 0.743 49 E HN 0.535 nan 8.360 nan 0.000 0.453 50 P HA -0.142 nan 4.420 nan 0.000 0.216 50 P C 1.406 178.729 177.300 0.038 0.000 1.153 50 P CA 0.870 64.005 63.100 0.058 0.000 0.848 50 P CB 0.040 31.755 31.700 0.026 0.000 0.787 51 L N -0.865 120.358 121.223 -0.000 0.000 1.971 51 L HA -0.191 4.149 4.340 0.000 0.000 0.215 51 L C 2.431 179.235 176.870 -0.110 0.000 1.072 51 L CA 1.853 56.663 54.840 -0.049 0.000 0.758 51 L CB -1.438 40.582 42.059 -0.064 0.000 0.889 51 L HN -0.060 nan 8.230 nan 0.000 0.433 52 I N -1.243 119.240 120.570 -0.145 0.000 2.208 52 I HA -0.340 3.830 4.170 0.000 0.000 0.245 52 I C 2.204 178.179 176.117 -0.237 0.000 1.097 52 I CA 1.574 62.702 61.300 -0.286 0.000 1.363 52 I CB -0.485 37.166 38.000 -0.582 0.000 1.051 52 I HN 0.326 nan 8.210 nan 0.000 0.413 53 T N 1.200 115.726 114.554 -0.046 0.000 2.803 53 T HA -0.188 4.162 4.350 0.000 0.000 0.269 53 T C 1.752 176.488 174.700 0.061 0.000 1.052 53 T CA 1.303 63.464 62.100 0.102 0.000 1.136 53 T CB -0.261 68.730 68.868 0.205 0.000 0.864 53 T HN 0.240 nan 8.240 nan 0.000 0.467 54 L N 1.080 122.325 121.223 0.037 0.000 2.341 54 L HA 0.405 4.745 4.340 0.000 0.000 0.214 54 L C 2.397 179.345 176.870 0.130 0.000 1.115 54 L CA 1.111 56.001 54.840 0.083 0.000 0.820 54 L CB -0.806 41.298 42.059 0.074 0.000 0.944 54 L HN 0.146 nan 8.230 nan 0.000 0.452 55 A N -0.272 122.519 122.820 -0.049 0.000 2.067 55 A HA -0.132 4.188 4.320 0.000 0.000 0.219 55 A C 2.144 179.853 177.584 0.209 0.000 1.158 55 A CA 1.197 53.138 52.037 -0.160 0.000 0.661 55 A CB -0.461 18.330 19.000 -0.347 0.000 0.801 55 A HN 0.417 nan 8.150 nan 0.000 0.452 56 K N 0.291 120.766 120.400 0.125 0.000 2.034 56 K HA -0.114 4.206 4.320 0.000 0.000 0.214 56 K C 0.298 176.998 176.600 0.166 0.000 1.051 56 K CA 1.445 57.809 56.287 0.128 0.000 0.931 56 K CB -1.143 31.416 32.500 0.097 0.000 0.715 56 K HN 0.442 nan 8.250 nan 0.000 0.446 57 T N 2.147 116.810 114.554 0.182 0.000 2.771 57 T HA 0.096 4.446 4.350 0.000 0.000 0.291 57 T C 0.384 175.125 174.700 0.068 0.000 0.954 57 T CA -0.609 61.560 62.100 0.114 0.000 1.045 57 T CB 1.633 70.549 68.868 0.079 0.000 0.917 57 T HN 0.085 nan 8.240 nan 0.000 0.484 58 D N 2.361 122.711 120.400 -0.084 0.000 1.851 58 D HA 0.194 4.834 4.640 0.000 0.000 0.309 58 D C 0.286 176.371 176.300 -0.358 0.000 1.070 58 D CA 1.152 54.916 54.000 -0.392 0.000 0.876 58 D CB 0.047 40.696 40.800 -0.252 0.000 1.147 58 D HN 0.764 nan 8.370 nan 0.000 0.392 59 S N -1.901 113.640 115.700 -0.265 0.000 2.966 59 S HA -0.146 4.324 4.470 0.000 0.000 0.857 59 S C -0.161 174.327 174.600 -0.188 0.000 0.947 59 S CA 0.092 58.189 58.200 -0.173 0.000 1.385 59 S CB -1.369 61.770 63.200 -0.103 0.000 0.990 59 S HN 0.379 nan 8.310 nan 0.000 0.243 60 V N 4.335 124.175 119.914 -0.124 0.000 3.016 60 V HA 0.418 4.538 4.120 0.000 0.000 0.344 60 V C 1.618 177.682 176.094 -0.051 0.000 1.457 60 V CA 1.435 63.680 62.300 -0.091 0.000 1.568 60 V CB -1.632 30.155 31.823 -0.061 0.000 1.224 60 V HN 1.332 nan 8.190 nan 0.000 0.450 61 A N 0.567 123.355 122.820 -0.054 0.000 1.657 61 A HA 0.110 4.430 4.320 0.000 0.000 0.202 61 A C 1.579 179.181 177.584 0.030 0.000 1.712 61 A CA 0.356 52.392 52.037 -0.002 0.000 1.203 61 A CB -0.082 18.917 19.000 -0.002 0.000 1.093 61 A HN 0.425 nan 8.150 nan 0.000 0.507 62 N N -0.200 118.509 118.700 0.015 0.000 2.519 62 N HA -0.142 4.598 4.740 0.000 0.000 0.186 62 N C 1.716 177.370 175.510 0.239 0.000 1.062 62 N CA 0.981 54.100 53.050 0.115 0.000 0.910 62 N CB 0.024 38.580 38.487 0.116 0.000 0.958 62 N HN 0.407 nan 8.380 nan 0.000 0.445 63 R N 1.398 121.909 120.500 0.020 0.000 2.057 63 R HA 0.130 4.470 4.340 0.000 0.000 0.224 63 R C 2.140 178.581 176.300 0.235 0.000 1.136 63 R CA 0.875 57.022 56.100 0.078 0.000 0.968 63 R CB 0.142 30.326 30.300 -0.193 0.000 0.863 63 R HN 0.064 nan 8.270 nan 0.000 0.433 64 R N 0.124 120.713 120.500 0.148 0.000 2.066 64 R HA -0.108 4.232 4.340 0.000 0.000 0.232 64 R C 2.199 178.630 176.300 0.218 0.000 1.131 64 R CA 1.488 57.708 56.100 0.200 0.000 0.955 64 R CB -0.716 29.661 30.300 0.128 0.000 0.851 64 R HN 0.186 nan 8.270 nan 0.000 0.432 65 L N 1.037 122.355 121.223 0.159 0.000 2.127 65 L HA -0.095 4.245 4.340 0.000 0.000 0.211 65 L C 2.154 179.114 176.870 0.151 0.000 1.089 65 L CA 1.841 56.757 54.840 0.127 0.000 0.757 65 L CB -0.554 41.568 42.059 0.105 0.000 0.899 65 L HN 0.121 nan 8.230 nan 0.000 0.434 66 A N -0.919 122.041 122.820 0.233 0.000 1.898 66 A HA -0.203 4.117 4.320 0.000 0.000 0.216 66 A C 2.193 179.916 177.584 0.231 0.000 1.181 66 A CA 1.551 53.723 52.037 0.225 0.000 0.620 66 A CB -1.094 18.118 19.000 0.353 0.000 0.819 66 A HN 0.535 nan 8.150 nan 0.000 0.442 67 F N 1.167 121.180 119.950 0.106 0.000 2.293 67 F HA 0.081 4.608 4.527 0.000 0.000 0.300 67 F C 2.322 178.153 175.800 0.053 0.000 1.086 67 F CA 0.293 58.337 58.000 0.073 0.000 1.375 67 F CB -0.725 38.319 39.000 0.072 0.000 1.045 67 F HN 0.288 nan 8.300 nan 0.000 0.516 68 A N 2.140 124.952 122.820 -0.013 0.000 1.862 68 A HA -0.213 4.107 4.320 0.000 0.000 0.217 68 A C 1.378 178.866 177.584 -0.160 0.000 1.251 68 A CA 1.813 53.777 52.037 -0.121 0.000 0.673 68 A CB -1.069 17.922 19.000 -0.015 0.000 0.843 68 A HN 0.394 nan 8.150 nan 0.000 0.458 69 R N 0.116 120.581 120.500 -0.057 0.000 2.679 69 R HA 0.338 4.678 4.340 0.000 0.000 0.269 69 R C 0.150 176.427 176.300 -0.037 0.000 1.076 69 R CA 0.590 56.664 56.100 -0.043 0.000 1.160 69 R CB -1.358 28.941 30.300 -0.002 0.000 1.054 69 R HN 1.261 nan 8.270 nan 0.000 0.507 70 T N -1.532 113.008 114.554 -0.023 0.000 2.553 70 T HA -0.166 4.184 4.350 0.000 0.000 0.502 70 T C 0.130 174.838 174.700 0.013 0.000 0.809 70 T CA 0.600 62.709 62.100 0.015 0.000 2.657 70 T CB -0.762 68.133 68.868 0.045 0.000 1.692 70 T HN 0.832 nan 8.240 nan 0.000 0.515 71 R N 1.223 121.698 120.500 -0.042 0.000 3.385 71 R HA 0.274 4.614 4.340 0.000 0.000 0.236 71 R C 0.086 176.555 176.300 0.281 0.000 1.663 71 R CA -0.010 56.045 56.100 -0.075 0.000 1.444 71 R CB -0.222 30.005 30.300 -0.121 0.000 1.218 71 R HN 0.672 nan 8.270 nan 0.000 0.575 72 D N -0.999 119.585 120.400 0.307 0.000 2.462 72 D HA 0.092 4.732 4.640 0.000 0.000 0.249 72 D C 0.129 176.566 176.300 0.227 0.000 1.117 72 D CA -0.365 53.780 54.000 0.242 0.000 0.900 72 D CB 0.453 41.331 40.800 0.131 0.000 1.039 72 D HN -0.038 nan 8.370 nan 0.000 0.516 73 N N 2.038 120.829 118.700 0.151 0.000 2.635 73 N HA -0.148 4.592 4.740 0.000 0.000 0.191 73 N C 1.239 176.739 175.510 -0.018 0.000 1.155 73 N CA 0.611 53.605 53.050 -0.094 0.000 0.927 73 N CB 0.248 38.533 38.487 -0.338 0.000 0.976 73 N HN 0.571 nan 8.380 nan 0.000 0.448 74 E N -0.588 119.631 120.200 0.031 0.000 2.102 74 E HA -0.053 4.297 4.350 0.000 0.000 0.190 74 E C 1.706 178.320 176.600 0.023 0.000 0.971 74 E CA 0.820 57.231 56.400 0.019 0.000 0.821 74 E CB 0.054 29.767 29.700 0.022 0.000 0.777 74 E HN 0.485 nan 8.360 nan 0.000 0.460 75 I N -0.353 120.240 120.570 0.039 0.000 2.500 75 I HA -0.085 4.085 4.170 0.000 0.000 0.252 75 I C 2.255 178.376 176.117 0.006 0.000 1.142 75 I CA 0.761 62.073 61.300 0.020 0.000 1.451 75 I CB -0.915 37.101 38.000 0.027 0.000 1.093 75 I HN 0.064 nan 8.210 nan 0.000 0.430 76 V N 0.088 120.029 119.914 0.045 0.000 2.688 76 V HA -0.126 3.994 4.120 0.000 0.000 0.256 76 V C 2.621 178.776 176.094 0.101 0.000 1.084 76 V CA 1.556 63.890 62.300 0.057 0.000 1.103 76 V CB -1.681 30.248 31.823 0.177 0.000 0.688 76 V HN 0.502 nan 8.190 nan 0.000 0.480 77 A N 0.720 123.584 122.820 0.073 0.000 1.854 77 A HA -0.099 4.221 4.320 0.000 0.000 0.214 77 A C 2.259 179.873 177.584 0.050 0.000 1.192 77 A CA 1.885 53.968 52.037 0.078 0.000 0.611 77 A CB -0.664 18.356 19.000 0.034 0.000 0.832 77 A HN 0.534 nan 8.150 nan 0.000 0.442 78 K N -0.278 120.127 120.400 0.009 0.000 2.044 78 K HA -0.053 4.267 4.320 0.000 0.000 0.210 78 K C 0.552 177.133 176.600 -0.032 0.000 1.049 78 K CA 0.834 57.115 56.287 -0.010 0.000 0.927 78 K CB -0.711 31.779 32.500 -0.017 0.000 0.713 78 K HN 0.459 nan 8.250 nan 0.000 0.443 79 L N 0.199 121.362 121.223 -0.100 0.000 2.464 79 L HA 0.027 4.367 4.340 0.000 0.000 0.264 79 L C 0.620 177.390 176.870 -0.166 0.000 1.199 79 L CA 0.247 54.924 54.840 -0.271 0.000 0.818 79 L CB 0.064 41.790 42.059 -0.555 0.000 1.102 79 L HN 0.313 nan 8.230 nan 0.000 0.473 80 F N -1.207 118.744 119.950 0.003 0.000 2.559 80 F HA -0.439 4.088 4.527 0.000 0.000 0.681 80 F C 1.474 177.267 175.800 -0.013 0.000 0.488 80 F CA 1.902 59.900 58.000 -0.003 0.000 0.759 80 F CB -1.446 37.553 39.000 -0.001 0.000 1.634 80 F HN 0.594 nan 8.300 nan 0.000 0.264 81 N N -0.035 118.774 118.700 0.182 0.000 2.236 81 N HA 0.109 4.849 4.740 0.000 0.000 0.195 81 N C 1.403 176.928 175.510 0.025 0.000 1.048 81 N CA 1.109 54.209 53.050 0.083 0.000 0.927 81 N CB -0.489 38.038 38.487 0.067 0.000 1.112 81 N HN 0.445 nan 8.380 nan 0.000 0.482 82 E N 0.357 120.560 120.200 0.004 0.000 1.949 82 E HA -0.104 4.246 4.350 0.000 0.000 0.205 82 E C 1.406 177.971 176.600 -0.058 0.000 0.957 82 E CA 1.239 57.622 56.400 -0.028 0.000 0.886 82 E CB -0.427 29.258 29.700 -0.024 0.000 0.824 82 E HN 0.309 nan 8.360 nan 0.000 0.555 83 L N -0.243 120.953 121.223 -0.045 0.000 2.721 83 L HA 0.170 4.510 4.340 0.000 0.000 0.241 83 L C 1.526 178.391 176.870 -0.008 0.000 1.168 83 L CA 1.144 55.959 54.840 -0.041 0.000 0.866 83 L CB -1.250 40.887 42.059 0.130 0.000 0.996 83 L HN 0.199 nan 8.230 nan 0.000 0.451 84 G N 1.273 110.057 108.800 -0.026 0.000 2.679 84 G HA2 -0.086 3.874 3.960 0.000 0.000 0.214 84 G HA3 -0.086 3.874 3.960 0.000 0.000 0.214 84 G C -0.648 174.253 174.900 0.000 0.000 1.315 84 G CA 0.708 45.812 45.100 0.007 0.000 0.836 84 G HN 0.387 nan 8.290 nan 0.000 0.580 85 P HA 0.042 nan 4.420 nan 0.000 0.230 85 P C 1.840 179.068 177.300 -0.120 0.000 1.158 85 P CA 0.310 63.391 63.100 -0.031 0.000 0.769 85 P CB 0.086 31.773 31.700 -0.021 0.000 0.807 86 R N -1.139 119.215 120.500 -0.243 0.000 2.185 86 R HA -0.109 4.231 4.340 0.000 0.000 0.247 86 R C 0.574 176.426 176.300 -0.746 0.000 1.159 86 R CA 1.316 57.093 56.100 -0.540 0.000 0.988 86 R CB -0.688 29.148 30.300 -0.774 0.000 0.871 86 R HN 0.334 nan 8.270 nan 0.000 0.458 87 F N -1.551 118.346 119.950 -0.088 0.000 2.791 87 F HA 0.346 4.873 4.527 0.000 0.000 0.316 87 F C 1.039 176.824 175.800 -0.025 0.000 1.134 87 F CA -0.527 57.432 58.000 -0.069 0.000 1.222 87 F CB 0.228 39.032 39.000 -0.327 0.000 1.034 87 F HN -0.184 nan 8.300 nan 0.000 0.516 88 A N 0.142 123.007 122.820 0.076 0.000 2.176 88 A HA 0.253 4.573 4.320 0.000 0.000 0.214 88 A C 1.309 178.946 177.584 0.087 0.000 1.327 88 A CA 1.281 53.363 52.037 0.074 0.000 1.015 88 A CB -0.946 18.076 19.000 0.036 0.000 0.818 88 A HN 0.365 nan 8.150 nan 0.000 0.500 89 S N -2.599 113.180 115.700 0.132 0.000 2.227 89 S HA 0.200 4.670 4.470 0.000 0.000 0.267 89 S C 0.401 175.098 174.600 0.162 0.000 0.987 89 S CA -0.481 57.788 58.200 0.116 0.000 1.448 89 S CB -0.159 63.086 63.200 0.075 0.000 1.118 89 S HN 0.369 nan 8.310 nan 0.000 0.555 90 R N 2.487 123.147 120.500 0.266 0.000 2.734 90 R HA 0.628 4.968 4.340 0.000 0.000 0.266 90 R C 1.240 177.679 176.300 0.233 0.000 1.044 90 R CA 0.788 57.077 56.100 0.314 0.000 1.128 90 R CB 0.162 30.827 30.300 0.609 0.000 1.010 90 R HN 0.384 nan 8.270 nan 0.000 0.461 91 A N 1.892 124.764 122.820 0.087 0.000 2.208 91 A HA 0.222 4.542 4.320 0.000 0.000 0.209 91 A C 1.303 178.803 177.584 -0.140 0.000 1.161 91 A CA 1.119 53.157 52.037 0.002 0.000 0.782 91 A CB -0.197 18.791 19.000 -0.020 0.000 0.816 91 A HN 0.932 nan 8.150 nan 0.000 0.477 92 G N -2.415 106.141 108.800 -0.406 0.000 2.551 92 G HA2 -0.039 3.921 3.960 0.000 0.000 0.186 92 G HA3 -0.039 3.921 3.960 0.000 0.000 0.186 92 G C 0.923 175.088 174.900 -1.226 0.000 1.002 92 G CA 0.036 44.477 45.100 -1.099 0.000 0.723 92 G HN 1.172 nan 8.290 nan 0.000 0.481 93 G N 0.976 109.421 108.800 -0.591 0.000 3.356 93 G HA2 0.328 4.288 3.960 0.000 0.000 0.239 93 G HA3 0.328 4.288 3.960 0.000 0.000 0.239 93 G C 0.835 175.569 174.900 -0.277 0.000 1.252 93 G CA 0.295 45.182 45.100 -0.355 0.000 1.611 93 G HN 0.466 nan 8.290 nan 0.000 0.580 94 Y N -0.000 120.126 120.300 -0.289 0.000 2.751 94 Y HA 0.150 4.700 4.550 0.000 0.000 0.310 94 Y C 1.527 177.248 175.900 -0.299 0.000 1.176 94 Y CA -0.100 57.656 58.100 -0.572 0.000 1.360 94 Y CB -0.697 37.081 38.460 -1.138 0.000 0.999 94 Y HN 0.185 nan 8.280 nan 0.000 0.532 95 T N -0.470 114.032 114.554 -0.086 0.000 2.896 95 T HA 0.726 5.076 4.350 0.000 0.000 0.297 95 T C -1.248 173.438 174.700 -0.023 0.000 1.108 95 T CA -0.843 61.233 62.100 -0.039 0.000 1.004 95 T CB 1.806 70.638 68.868 -0.061 0.000 1.159 95 T HN 0.126 nan 8.240 nan 0.000 0.499 96 R N 1.345 121.846 120.500 0.002 0.000 2.836 96 R HA 0.663 5.003 4.340 0.000 0.000 0.269 96 R C 0.130 176.439 176.300 0.015 0.000 1.010 96 R CA -0.475 55.630 56.100 0.008 0.000 0.930 96 R CB 0.947 31.263 30.300 0.026 0.000 1.218 96 R HN 0.555 nan 8.270 nan 0.000 0.473 97 I N -0.481 120.100 120.570 0.018 0.000 3.718 97 I HA 0.346 4.516 4.170 0.000 0.000 0.297 97 I C -0.188 175.972 176.117 0.071 0.000 1.220 97 I CA -0.158 61.159 61.300 0.029 0.000 1.381 97 I CB -0.014 37.989 38.000 0.005 0.000 1.238 97 I HN 0.265 nan 8.210 nan 0.000 0.448 98 L N 3.309 124.569 121.223 0.062 0.000 3.844 98 L HA -0.230 4.110 4.340 0.000 0.000 0.580 98 L C 0.362 177.308 176.870 0.127 0.000 1.156 98 L CA 0.902 55.792 54.840 0.083 0.000 0.848 98 L CB -2.161 39.953 42.059 0.091 0.000 1.283 98 L HN 0.601 nan 8.230 nan 0.000 0.803 99 K N 0.502 120.942 120.400 0.066 0.000 2.188 99 K HA 0.314 4.634 4.320 0.000 0.000 0.246 99 K C 1.129 177.766 176.600 0.062 0.000 1.026 99 K CA 0.362 56.680 56.287 0.051 0.000 0.871 99 K CB 0.694 33.203 32.500 0.016 0.000 1.042 99 K HN 0.765 nan 8.250 nan 0.000 0.509 100 C N -3.270 116.046 119.300 0.027 0.000 5.362 100 C HA 0.254 4.714 4.460 0.000 0.000 0.423 100 C C 1.049 175.996 174.990 -0.071 0.000 0.913 100 C CA 0.183 59.199 59.018 -0.004 0.000 2.429 100 C CB -1.126 26.681 27.740 0.113 0.000 2.750 100 C HN 1.130 nan 8.230 nan 0.000 0.380 101 G N 1.221 110.029 108.800 0.013 0.000 2.909 101 G HA2 0.158 4.118 3.960 0.000 0.000 0.385 101 G HA3 0.158 4.118 3.960 0.000 0.000 0.385 101 G C -0.372 174.711 174.900 0.305 0.000 1.436 101 G CA 0.644 45.830 45.100 0.143 0.000 0.949 101 G HN 1.903 nan 8.290 nan 0.000 0.556 102 F N -2.248 117.698 119.950 -0.006 0.000 2.195 102 F HA -0.083 4.444 4.527 0.000 0.000 0.491 102 F C 0.828 176.624 175.800 -0.007 0.000 1.250 102 F CA 0.680 58.679 58.000 -0.003 0.000 1.581 102 F CB -1.254 37.749 39.000 0.005 0.000 2.495 102 F HN 0.955 nan 8.300 nan 0.000 0.735 103 R N 1.210 121.776 120.500 0.109 0.000 2.524 103 R HA 0.865 5.205 4.340 0.000 0.000 0.236 103 R C 1.164 177.483 176.300 0.032 0.000 1.240 103 R CA 0.204 56.336 56.100 0.053 0.000 1.111 103 R CB 0.848 31.159 30.300 0.018 0.000 1.436 103 R HN 0.494 nan 8.270 nan 0.000 0.573 104 A N -0.109 122.721 122.820 0.018 0.000 1.908 104 A HA 0.146 4.466 4.320 0.000 0.000 0.217 104 A C 1.965 179.545 177.584 -0.007 0.000 1.378 104 A CA 0.905 52.948 52.037 0.010 0.000 0.613 104 A CB -1.596 17.411 19.000 0.012 0.000 1.053 104 A HN 0.819 nan 8.150 nan 0.000 0.484 105 G N 0.703 109.499 108.800 -0.007 0.000 2.553 105 G HA2 -0.171 3.789 3.960 0.000 0.000 0.218 105 G HA3 -0.171 3.789 3.960 0.000 0.000 0.218 105 G C 0.397 175.283 174.900 -0.023 0.000 1.195 105 G CA 1.401 46.494 45.100 -0.012 0.000 0.779 105 G HN 0.761 nan 8.290 nan 0.000 0.577 106 D N -1.617 118.768 120.400 -0.025 0.000 2.181 106 D HA 0.151 4.791 4.640 0.000 0.000 0.248 106 D C 0.446 176.710 176.300 -0.061 0.000 1.020 106 D CA -0.970 53.007 54.000 -0.038 0.000 0.891 106 D CB 0.781 41.564 40.800 -0.027 0.000 1.187 106 D HN 0.148 nan 8.370 nan 0.000 0.443 107 N N 0.651 119.291 118.700 -0.101 0.000 2.485 107 N HA -0.035 4.705 4.740 0.000 0.000 0.199 107 N C -0.238 175.169 175.510 -0.172 0.000 1.236 107 N CA -0.444 52.491 53.050 -0.191 0.000 0.852 107 N CB -0.027 38.314 38.487 -0.243 0.000 1.018 107 N HN 0.583 nan 8.380 nan 0.000 0.457 108 A N 2.182 124.959 122.820 -0.073 0.000 2.520 108 A HA 0.165 4.485 4.320 0.000 0.000 0.245 108 A C -2.204 175.402 177.584 0.037 0.000 1.072 108 A CA -0.917 51.106 52.037 -0.022 0.000 0.761 108 A CB 0.122 19.117 19.000 -0.008 0.000 1.004 108 A HN 0.264 nan 8.150 nan 0.000 0.499 109 P HA 0.193 nan 4.420 nan 0.000 0.287 109 P C -0.341 177.007 177.300 0.080 0.000 1.307 109 P CA -0.113 63.090 63.100 0.172 0.000 0.777 109 P CB 0.952 32.767 31.700 0.192 0.000 0.883 110 M N 2.758 122.392 119.600 0.057 0.000 2.278 110 M HA 0.724 5.204 4.480 0.000 0.000 0.227 110 M C 0.799 177.071 176.300 -0.047 0.000 1.138 110 M CA -0.668 54.615 55.300 -0.029 0.000 1.014 110 M CB 0.253 32.800 32.600 -0.087 0.000 1.289 110 M HN 0.443 nan 8.290 nan 0.000 0.567 111 A N -0.973 121.766 122.820 -0.134 0.000 3.865 111 A HA 0.710 5.030 4.320 0.000 0.000 0.284 111 A C -2.015 175.436 177.584 -0.221 0.000 1.105 111 A CA -0.367 51.621 52.037 -0.081 0.000 0.605 111 A CB 0.948 19.932 19.000 -0.027 0.000 1.594 111 A HN 0.660 nan 8.150 nan 0.000 0.741 112 Y N -0.514 119.779 120.300 -0.011 0.000 2.532 112 Y HA 0.375 4.925 4.550 0.000 0.000 0.318 112 Y C -0.379 175.515 175.900 -0.011 0.000 1.138 112 Y CA -0.514 57.580 58.100 -0.010 0.000 1.306 112 Y CB 0.985 39.441 38.460 -0.007 0.000 1.106 112 Y HN 0.621 nan 8.280 nan 0.000 0.588 113 I N 3.057 123.680 120.570 0.088 0.000 2.752 113 I HA 0.148 4.318 4.170 0.000 0.000 0.287 113 I C 0.125 176.294 176.117 0.087 0.000 1.188 113 I CA 0.809 62.141 61.300 0.053 0.000 1.427 113 I CB 0.363 38.361 38.000 -0.002 0.000 1.365 113 I HN 0.629 nan 8.210 nan 0.000 0.585 114 E N 6.925 127.166 120.200 0.069 0.000 2.390 114 E HA 0.258 4.608 4.350 0.000 0.000 0.280 114 E C -1.814 174.834 176.600 0.080 0.000 0.992 114 E CA -0.785 55.664 56.400 0.081 0.000 0.790 114 E CB 1.082 30.831 29.700 0.082 0.000 1.248 114 E HN 0.538 nan 8.360 nan 0.000 0.447 115 L N 3.935 125.226 121.223 0.113 0.000 2.361 115 L HA 0.113 4.453 4.340 0.000 0.000 0.278 115 L C 1.940 178.925 176.870 0.193 0.000 1.113 115 L CA -0.171 54.777 54.840 0.181 0.000 0.849 115 L CB 1.121 43.337 42.059 0.262 0.000 1.155 115 L HN 0.604 nan 8.230 nan 0.000 0.452 116 V N 3.006 123.048 119.914 0.212 0.000 2.511 116 V HA -0.251 3.869 4.120 0.000 0.000 0.257 116 V C 1.192 177.392 176.094 0.177 0.000 1.088 116 V CA 2.512 64.923 62.300 0.185 0.000 1.098 116 V CB -0.382 31.569 31.823 0.214 0.000 0.674 116 V HN 1.054 nan 8.190 nan 0.000 0.470 117 D N -1.234 119.300 120.400 0.222 0.000 3.008 117 D HA 0.096 4.736 4.640 0.000 0.000 0.312 117 D C 1.429 177.767 176.300 0.064 0.000 1.361 117 D CA -0.431 53.626 54.000 0.095 0.000 0.858 117 D CB -0.021 40.777 40.800 -0.003 0.000 1.098 117 D HN 0.303 nan 8.370 nan 0.000 0.482 118 R N 0.223 120.770 120.500 0.078 0.000 2.210 118 R HA 0.080 4.420 4.340 0.000 0.000 0.203 118 R C -0.003 176.315 176.300 0.029 0.000 1.010 118 R CA 0.122 56.258 56.100 0.059 0.000 1.008 118 R CB -0.022 30.322 30.300 0.073 0.000 0.923 118 R HN -0.010 nan 8.270 nan 0.000 0.469 119 S N 2.879 118.592 115.700 0.022 0.000 3.944 119 S HA 0.070 4.540 4.470 0.000 0.000 0.215 119 S C -0.512 174.088 174.600 0.000 0.000 1.220 119 S CA 0.238 58.443 58.200 0.007 0.000 0.950 119 S CB -0.333 62.870 63.200 0.004 0.000 1.615 119 S HN 0.292 nan 8.310 nan 0.000 0.466 120 E N 0.000 120.200 120.200 -0.001 0.000 2.725 120 E HA 0.000 4.350 4.350 0.000 0.000 0.291 120 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 120 E CB 0.000 29.694 29.700 -0.009 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440