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 1cs3_1_A DATA FIRST_RESID 7 DATA SEQUENCE GMIQLQNPSH PTGLLCKANQ MRLAGTLCDV VIMVDSQEFH AHRTVLACTS DATA SEQUENCE KMFEILFHRN SQHYTLDFLS PKTFQQILEY AYTATLQAKA EDLDDLLYAA DATA SEQUENCE EILEIEYLEE QCLKML 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 7 G C 0.000 174.897 174.900 -0.004 0.000 0.946 7 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 8 M N 0.449 120.046 119.600 -0.005 0.000 2.342 8 M HA 0.557 5.038 4.480 0.003 0.000 0.332 8 M C -0.104 176.192 176.300 -0.006 0.000 1.166 8 M CA -0.359 54.938 55.300 -0.006 0.000 1.086 8 M CB 1.256 33.853 32.600 -0.005 0.000 1.541 8 M HN 0.371 nan 8.290 nan 0.000 0.462 9 I N 0.939 121.504 120.570 -0.008 0.000 2.740 9 I HA 0.413 4.585 4.170 0.003 0.000 0.303 9 I C -0.369 175.742 176.117 -0.011 0.000 1.044 9 I CA -0.679 60.616 61.300 -0.009 0.000 1.064 9 I CB 2.384 40.378 38.000 -0.010 0.000 1.249 9 I HN 0.520 nan 8.210 nan 0.000 0.433 10 Q N 4.828 124.621 119.800 -0.012 0.000 2.309 10 Q HA 0.630 4.972 4.340 0.003 0.000 0.273 10 Q C -2.022 173.968 176.000 -0.016 0.000 1.040 10 Q CA -0.685 55.110 55.803 -0.014 0.000 0.834 10 Q CB 3.292 32.023 28.738 -0.011 0.000 1.345 10 Q HN 0.528 nan 8.270 nan 0.000 0.414 11 L N 2.073 123.283 121.223 -0.022 0.000 2.408 11 L HA 0.546 4.887 4.340 0.003 0.000 0.268 11 L C -0.828 176.024 176.870 -0.029 0.000 0.986 11 L CA -0.452 54.373 54.840 -0.025 0.000 0.820 11 L CB 2.503 44.544 42.059 -0.030 0.000 1.303 11 L HN 0.539 nan 8.230 nan 0.000 0.411 12 Q N 2.024 121.811 119.800 -0.023 0.000 2.323 12 Q HA 0.422 4.763 4.340 0.003 0.000 0.271 12 Q C -1.326 174.666 176.000 -0.014 0.000 1.048 12 Q CA -0.712 55.079 55.803 -0.019 0.000 0.792 12 Q CB 2.364 31.096 28.738 -0.009 0.000 1.280 12 Q HN 0.439 nan 8.270 nan 0.000 0.441 13 N N 3.525 122.218 118.700 -0.010 0.000 2.623 13 N HA 0.313 5.055 4.740 0.003 0.000 0.256 13 N C -2.188 173.347 175.510 0.042 0.000 1.045 13 N CA -1.947 51.109 53.050 0.011 0.000 0.863 13 N CB 1.395 39.884 38.487 0.004 0.000 1.182 13 N HN 0.353 nan 8.380 nan 0.000 0.523 14 P HA 0.047 nan 4.420 nan 0.000 0.239 14 P C 0.366 177.684 177.300 0.030 0.000 1.184 14 P CA 0.512 63.629 63.100 0.027 0.000 0.760 14 P CB 0.524 32.232 31.700 0.012 0.000 0.884 15 S N -1.541 114.184 115.700 0.042 0.000 2.535 15 S HA 0.001 4.473 4.470 0.003 0.000 0.214 15 S C 1.546 176.178 174.600 0.053 0.000 0.980 15 S CA -0.116 58.104 58.200 0.032 0.000 0.907 15 S CB -0.680 62.535 63.200 0.025 0.000 0.790 15 S HN 0.304 nan 8.310 nan 0.000 0.510 16 H N 2.860 121.917 119.070 -0.022 0.000 2.276 16 H HA 0.028 4.585 4.556 0.003 0.000 0.301 16 H C -1.017 174.292 175.328 -0.031 0.000 1.073 16 H CA 1.887 57.921 56.048 -0.024 0.000 1.311 16 H CB -1.158 28.591 29.762 -0.022 0.000 1.379 16 H HN 0.186 nan 8.280 nan 0.000 0.494 17 P HA -0.219 nan 4.420 nan 0.000 0.215 17 P C 1.697 178.885 177.300 -0.187 0.000 1.163 17 P CA 2.669 65.652 63.100 -0.195 0.000 0.894 17 P CB -0.396 31.258 31.700 -0.077 0.000 0.791 18 T N -1.756 112.729 114.554 -0.115 0.000 2.777 18 T HA -0.069 4.283 4.350 0.003 0.000 0.266 18 T C 1.973 176.614 174.700 -0.098 0.000 1.040 18 T CA 1.855 63.896 62.100 -0.098 0.000 1.141 18 T CB -1.264 67.567 68.868 -0.062 0.000 0.868 18 T HN 0.124 nan 8.240 nan 0.000 0.444 19 G N 0.900 109.645 108.800 -0.091 0.000 2.422 19 G HA2 -0.062 3.899 3.960 0.003 0.000 0.218 19 G HA3 -0.062 3.899 3.960 0.003 0.000 0.218 19 G C 1.505 176.340 174.900 -0.110 0.000 1.140 19 G CA 0.898 45.955 45.100 -0.071 0.000 0.775 19 G HN 0.507 nan 8.290 nan 0.000 0.545 20 L N -0.068 121.027 121.223 -0.213 0.000 2.056 20 L HA 0.140 4.481 4.340 0.003 0.000 0.207 20 L C 2.471 179.242 176.870 -0.165 0.000 1.078 20 L CA 1.178 55.874 54.840 -0.241 0.000 0.749 20 L CB -0.368 41.423 42.059 -0.448 0.000 0.901 20 L HN 0.180 nan 8.230 nan 0.000 0.433 21 L N -1.037 120.089 121.223 -0.161 0.000 2.141 21 L HA -0.187 4.154 4.340 0.003 0.000 0.209 21 L C 2.614 179.450 176.870 -0.057 0.000 1.094 21 L CA 1.772 56.534 54.840 -0.129 0.000 0.763 21 L CB -0.955 41.015 42.059 -0.148 0.000 0.908 21 L HN 0.548 nan 8.230 nan 0.000 0.437 22 C N -0.353 118.914 119.300 -0.054 0.000 2.429 22 C HA -0.171 4.291 4.460 0.003 0.000 0.277 22 C C 2.952 177.939 174.990 -0.004 0.000 1.262 22 C CA 1.208 60.214 59.018 -0.020 0.000 1.733 22 C CB -0.722 27.002 27.740 -0.027 0.000 2.010 22 C HN 0.631 nan 8.230 nan 0.000 0.483 23 K N 0.994 121.380 120.400 -0.023 0.000 2.097 23 K HA 0.079 4.401 4.320 0.003 0.000 0.205 23 K C 2.078 178.675 176.600 -0.006 0.000 1.050 23 K CA 1.688 57.965 56.287 -0.016 0.000 0.938 23 K CB -0.443 32.040 32.500 -0.030 0.000 0.718 23 K HN 0.486 nan 8.250 nan 0.000 0.442 24 A N 0.827 123.638 122.820 -0.015 0.000 1.902 24 A HA -0.209 4.113 4.320 0.003 0.000 0.217 24 A C 2.037 179.748 177.584 0.212 0.000 1.181 24 A CA 2.017 54.059 52.037 0.008 0.000 0.623 24 A CB -0.925 18.041 19.000 -0.057 0.000 0.818 24 A HN 0.537 nan 8.150 nan 0.000 0.443 25 N N -1.030 117.812 118.700 0.236 0.000 2.188 25 N HA -0.154 4.588 4.740 0.003 0.000 0.184 25 N C 1.796 177.327 175.510 0.035 0.000 1.018 25 N CA 1.514 54.674 53.050 0.183 0.000 0.858 25 N CB -0.217 38.360 38.487 0.151 0.000 0.989 25 N HN 0.308 nan 8.380 nan 0.000 0.426 26 Q N -0.087 119.735 119.800 0.037 0.000 2.124 26 Q HA 0.024 4.366 4.340 0.003 0.000 0.202 26 Q C 1.963 177.977 176.000 0.025 0.000 0.977 26 Q CA 1.190 57.003 55.803 0.016 0.000 0.850 26 Q CB -0.224 28.520 28.738 0.011 0.000 0.901 26 Q HN 0.524 nan 8.270 nan 0.000 0.429 27 M N -0.751 118.881 119.600 0.054 0.000 2.132 27 M HA -0.120 4.362 4.480 0.003 0.000 0.263 27 M C 2.152 178.541 176.300 0.149 0.000 1.065 27 M CA 1.340 56.701 55.300 0.101 0.000 1.122 27 M CB -0.236 32.428 32.600 0.107 0.000 1.365 27 M HN 0.123 nan 8.290 nan 0.000 0.411 28 R N 1.077 121.666 120.500 0.148 0.000 2.115 28 R HA -0.108 4.233 4.340 0.003 0.000 0.230 28 R C 1.815 178.070 176.300 -0.074 0.000 1.111 28 R CA 1.159 57.260 56.100 0.002 0.000 0.976 28 R CB -0.224 29.840 30.300 -0.393 0.000 0.870 28 R HN 0.369 nan 8.270 nan 0.000 0.445 29 L N 0.053 121.237 121.223 -0.064 0.000 2.156 29 L HA 0.007 4.349 4.340 0.003 0.000 0.208 29 L C 2.367 179.212 176.870 -0.041 0.000 1.095 29 L CA 1.052 55.859 54.840 -0.056 0.000 0.770 29 L CB -0.230 41.803 42.059 -0.043 0.000 0.914 29 L HN 0.283 nan 8.230 nan 0.000 0.439 30 A N -0.690 122.115 122.820 -0.024 0.000 2.238 30 A HA 0.316 4.638 4.320 0.003 0.000 0.210 30 A C 1.666 179.226 177.584 -0.041 0.000 1.179 30 A CA 0.627 52.648 52.037 -0.027 0.000 0.827 30 A CB -0.203 18.792 19.000 -0.009 0.000 0.856 30 A HN 0.455 nan 8.150 nan 0.000 0.488 31 G N 0.138 108.915 108.800 -0.039 0.000 2.176 31 G HA2 -0.216 3.745 3.960 0.003 0.000 0.252 31 G HA3 -0.216 3.745 3.960 0.003 0.000 0.252 31 G C 0.426 175.307 174.900 -0.032 0.000 1.024 31 G CA 0.818 45.876 45.100 -0.071 0.000 0.755 31 G HN 1.514 nan 8.290 nan 0.000 0.507 32 T N -1.336 113.239 114.554 0.035 0.000 2.806 32 T HA 0.579 4.930 4.350 0.003 0.000 0.290 32 T C 1.203 175.995 174.700 0.153 0.000 0.966 32 T CA 0.206 62.344 62.100 0.062 0.000 1.060 32 T CB 0.792 69.692 68.868 0.053 0.000 0.927 32 T HN 1.263 nan 8.240 nan 0.000 0.485 33 L N 1.815 123.102 121.223 0.106 0.000 4.040 33 L HA -0.177 4.165 4.340 0.003 0.000 0.410 33 L C 0.534 177.484 176.870 0.134 0.000 1.187 33 L CA -0.364 54.562 54.840 0.143 0.000 0.956 33 L CB -2.724 39.443 42.059 0.180 0.000 2.022 33 L HN 0.750 nan 8.230 nan 0.000 0.897 34 C N 1.435 120.705 119.300 -0.051 0.000 2.644 34 C HA 0.275 4.737 4.460 0.003 0.000 0.417 34 C C 1.374 176.303 174.990 -0.101 0.000 1.304 34 C CA 0.569 59.415 59.018 -0.288 0.000 2.035 34 C CB 0.701 28.336 27.740 -0.174 0.000 2.673 34 C HN 0.598 nan 8.230 nan 0.000 0.602 35 D N 0.411 120.734 120.400 -0.128 0.000 2.556 35 D HA 0.329 4.971 4.640 0.003 0.000 0.237 35 D C -0.332 175.890 176.300 -0.129 0.000 1.296 35 D CA 0.019 53.969 54.000 -0.083 0.000 0.807 35 D CB -0.012 40.750 40.800 -0.063 0.000 1.084 35 D HN 0.289 nan 8.370 nan 0.000 0.510 36 V N -0.090 119.738 119.914 -0.143 0.000 3.077 36 V HA 0.540 4.662 4.120 0.003 0.000 0.299 36 V C -1.785 174.212 176.094 -0.163 0.000 1.276 36 V CA -0.792 61.414 62.300 -0.157 0.000 0.993 36 V CB 2.478 34.164 31.823 -0.229 0.000 1.076 36 V HN -0.056 nan 8.190 nan 0.000 0.434 37 V N 6.673 126.468 119.914 -0.198 0.000 2.444 37 V HA 0.577 4.699 4.120 0.003 0.000 0.294 37 V C -0.584 175.359 176.094 -0.252 0.000 1.022 37 V CA -0.577 61.541 62.300 -0.303 0.000 0.850 37 V CB 1.695 33.295 31.823 -0.371 0.000 0.992 37 V HN 0.624 nan 8.190 nan 0.000 0.426 38 I N 5.687 126.198 120.570 -0.098 0.000 2.339 38 I HA 0.447 4.618 4.170 0.003 0.000 0.290 38 I C -0.040 176.037 176.117 -0.067 0.000 0.994 38 I CA -0.415 60.829 61.300 -0.094 0.000 1.191 38 I CB 1.673 39.593 38.000 -0.134 0.000 1.343 38 I HN 0.447 nan 8.210 nan 0.000 0.458 39 M N 6.606 126.115 119.600 -0.153 0.000 2.209 39 M HA 0.442 4.923 4.480 0.003 0.000 0.355 39 M C -0.482 175.791 176.300 -0.044 0.000 1.171 39 M CA -0.645 54.636 55.300 -0.031 0.000 1.069 39 M CB 1.881 34.464 32.600 -0.028 0.000 1.622 39 M HN 0.164 nan 8.290 nan 0.000 0.459 40 V N 3.396 123.356 119.914 0.077 0.000 2.462 40 V HA 0.211 4.332 4.120 0.003 0.000 0.288 40 V C -0.574 175.574 176.094 0.090 0.000 1.020 40 V CA -0.683 61.624 62.300 0.011 0.000 0.857 40 V CB 1.441 33.249 31.823 -0.025 0.000 1.013 40 V HN 0.917 nan 8.190 nan 0.000 0.431 41 D N 3.112 123.531 120.400 0.032 0.000 2.705 41 D HA -0.177 4.465 4.640 0.003 0.000 0.240 41 D C 0.877 177.209 176.300 0.053 0.000 1.137 41 D CA 1.354 55.379 54.000 0.042 0.000 0.677 41 D CB -1.025 39.804 40.800 0.049 0.000 1.049 41 D HN 0.830 nan 8.370 nan 0.000 0.427 42 S N -1.318 114.413 115.700 0.050 0.000 3.641 42 S HA -0.302 4.170 4.470 0.003 0.000 0.346 42 S C 0.242 174.865 174.600 0.039 0.000 1.074 42 S CA 1.455 59.682 58.200 0.045 0.000 1.026 42 S CB -0.673 62.546 63.200 0.032 0.000 0.908 42 S HN 0.709 nan 8.310 nan 0.000 0.479 43 Q N 0.473 120.310 119.800 0.061 0.000 2.321 43 Q HA 0.394 4.736 4.340 0.003 0.000 0.270 43 Q C -0.798 175.192 176.000 -0.017 0.000 1.032 43 Q CA -0.621 55.180 55.803 -0.003 0.000 0.784 43 Q CB 1.073 29.835 28.738 0.041 0.000 1.264 43 Q HN 0.460 nan 8.270 nan 0.000 0.448 44 E N 3.174 123.299 120.200 -0.125 0.000 2.249 44 E HA 0.307 4.658 4.350 0.003 0.000 0.280 44 E C -1.129 175.339 176.600 -0.220 0.000 1.016 44 E CA -0.249 56.107 56.400 -0.073 0.000 0.830 44 E CB 1.078 30.775 29.700 -0.005 0.000 1.081 44 E HN 0.390 nan 8.360 nan 0.000 0.395 45 F N 1.299 121.263 119.950 0.023 0.000 2.499 45 F HA 0.245 4.773 4.527 0.002 0.000 0.333 45 F C -0.140 175.659 175.800 -0.002 0.000 1.138 45 F CA -0.831 57.234 58.000 0.108 0.000 0.945 45 F CB 1.194 40.360 39.000 0.277 0.000 1.181 45 F HN 0.422 nan 8.300 nan 0.000 0.435 46 H N 1.899 121.045 119.070 0.126 0.000 2.489 46 H HA 0.810 5.368 4.556 0.003 0.000 0.322 46 H C -0.214 175.101 175.328 -0.021 0.000 1.091 46 H CA -0.181 55.878 56.048 0.018 0.000 1.291 46 H CB 1.322 31.056 29.762 -0.047 0.000 1.436 46 H HN 0.800 nan 8.280 nan 0.000 0.480 47 A N 2.243 125.065 122.820 0.003 0.000 2.534 47 A HA 0.465 4.787 4.320 0.003 0.000 0.300 47 A C -1.399 176.064 177.584 -0.201 0.000 1.223 47 A CA -0.828 51.191 52.037 -0.030 0.000 0.666 47 A CB 1.265 20.372 19.000 0.178 0.000 1.316 47 A HN 0.766 nan 8.150 nan 0.000 0.468 48 H N 0.660 119.856 119.070 0.210 0.000 2.511 48 H HA 0.337 4.895 4.556 0.003 0.000 0.328 48 H C 0.641 175.976 175.328 0.011 0.000 1.044 48 H CA -0.437 55.667 56.048 0.094 0.000 1.212 48 H CB 1.627 31.468 29.762 0.132 0.000 1.428 48 H HN 0.701 nan 8.280 nan 0.000 0.483 49 R N 1.014 121.483 120.500 -0.051 0.000 2.113 49 R HA -0.153 4.189 4.340 0.003 0.000 0.244 49 R C 1.655 178.028 176.300 0.121 0.000 1.142 49 R CA 2.231 58.213 56.100 -0.196 0.000 0.953 49 R CB -0.194 29.833 30.300 -0.456 0.000 0.860 49 R HN 0.511 nan 8.270 nan 0.000 0.438 50 T N 0.410 115.013 114.554 0.082 0.000 2.720 50 T HA -0.115 4.236 4.350 0.003 0.000 0.268 50 T C 1.951 176.678 174.700 0.045 0.000 1.037 50 T CA 1.522 63.666 62.100 0.073 0.000 1.144 50 T CB -0.164 68.721 68.868 0.029 0.000 0.864 50 T HN 0.020 nan 8.240 nan 0.000 0.444 51 V N 1.448 121.360 119.914 -0.002 0.000 2.307 51 V HA -0.081 4.041 4.120 0.003 0.000 0.245 51 V C 2.505 178.564 176.094 -0.058 0.000 1.045 51 V CA 1.378 63.590 62.300 -0.147 0.000 1.024 51 V CB -0.697 30.849 31.823 -0.462 0.000 0.651 51 V HN 0.434 nan 8.190 nan 0.000 0.449 52 L N 0.208 121.459 121.223 0.047 0.000 2.056 52 L HA -0.131 4.211 4.340 0.003 0.000 0.207 52 L C 2.728 179.717 176.870 0.198 0.000 1.078 52 L CA 1.627 56.515 54.840 0.080 0.000 0.749 52 L CB -0.833 41.156 42.059 -0.117 0.000 0.901 52 L HN 0.375 nan 8.230 nan 0.000 0.433 53 A N -1.111 121.862 122.820 0.256 0.000 1.969 53 A HA -0.182 4.140 4.320 0.003 0.000 0.218 53 A C 2.291 179.958 177.584 0.138 0.000 1.169 53 A CA 1.494 53.661 52.037 0.218 0.000 0.635 53 A CB -0.905 18.275 19.000 0.299 0.000 0.810 53 A HN 0.541 nan 8.150 nan 0.000 0.445 54 C N -1.349 118.009 119.300 0.097 0.000 2.468 54 C HA 0.042 4.504 4.460 0.003 0.000 0.277 54 C C 2.759 177.780 174.990 0.053 0.000 1.400 54 C CA 1.324 60.374 59.018 0.053 0.000 1.770 54 C CB -1.122 26.624 27.740 0.011 0.000 1.905 54 C HN 0.629 nan 8.230 nan 0.000 0.519 55 T N -0.895 113.707 114.554 0.079 0.000 3.031 55 T HA 0.007 4.358 4.350 0.003 0.000 0.254 55 T C 0.729 175.518 174.700 0.149 0.000 1.060 55 T CA 1.011 63.177 62.100 0.111 0.000 1.135 55 T CB 0.041 68.984 68.868 0.125 0.000 0.896 55 T HN 0.461 nan 8.240 nan 0.000 0.472 56 S N 0.519 116.322 115.700 0.171 0.000 2.614 56 S HA 0.450 4.922 4.470 0.003 0.000 0.288 56 S C 0.444 175.066 174.600 0.038 0.000 1.137 56 S CA -0.810 57.455 58.200 0.109 0.000 0.992 56 S CB 1.773 65.062 63.200 0.148 0.000 1.026 56 S HN 0.048 nan 8.310 nan 0.000 0.486 57 K N 4.553 124.939 120.400 -0.022 0.000 2.209 57 K HA 0.056 4.378 4.320 0.003 0.000 0.204 57 K C 1.783 178.316 176.600 -0.112 0.000 1.048 57 K CA 1.702 57.962 56.287 -0.045 0.000 0.940 57 K CB -0.273 32.195 32.500 -0.054 0.000 0.729 57 K HN 0.768 nan 8.250 nan 0.000 0.451 58 M N -0.727 118.753 119.600 -0.200 0.000 2.117 58 M HA -0.114 4.368 4.480 0.003 0.000 0.262 58 M C 1.391 177.459 176.300 -0.387 0.000 1.065 58 M CA 1.719 56.822 55.300 -0.328 0.000 1.114 58 M CB -0.138 32.174 32.600 -0.480 0.000 1.361 58 M HN 0.232 nan 8.290 nan 0.000 0.408 59 F N 0.302 120.052 119.950 -0.333 0.000 2.206 59 F HA -0.170 4.359 4.527 0.003 0.000 0.298 59 F C 2.505 177.863 175.800 -0.737 0.000 1.090 59 F CA 1.134 58.697 58.000 -0.728 0.000 1.323 59 F CB -0.243 38.384 39.000 -0.622 0.000 1.028 59 F HN 0.290 nan 8.300 nan 0.000 0.492 60 E N 1.144 121.287 120.200 -0.094 0.000 2.058 60 E HA -0.239 4.113 4.350 0.003 0.000 0.194 60 E C 2.205 178.894 176.600 0.149 0.000 0.997 60 E CA 1.687 58.127 56.400 0.067 0.000 0.801 60 E CB -0.179 29.580 29.700 0.099 0.000 0.746 60 E HN 0.417 nan 8.360 nan 0.000 0.450 61 I N 0.658 121.239 120.570 0.019 0.000 2.142 61 I HA -0.259 3.912 4.170 0.003 0.000 0.240 61 I C 2.660 178.806 176.117 0.049 0.000 1.078 61 I CA 0.547 61.858 61.300 0.018 0.000 1.343 61 I CB -0.350 37.599 38.000 -0.085 0.000 1.046 61 I HN 0.240 nan 8.210 nan 0.000 0.405 62 L N 0.916 122.062 121.223 -0.128 0.000 2.079 62 L HA -0.191 4.151 4.340 0.003 0.000 0.210 62 L C 2.153 178.984 176.870 -0.066 0.000 1.081 62 L CA 1.897 56.616 54.840 -0.201 0.000 0.752 62 L CB -0.773 41.022 42.059 -0.440 0.000 0.896 62 L HN 0.115 nan 8.230 nan 0.000 0.433 63 F N -1.586 118.346 119.950 -0.031 0.000 2.699 63 F HA -0.139 4.390 4.527 0.003 0.000 0.298 63 F C 1.580 177.408 175.800 0.047 0.000 1.154 63 F CA 0.057 58.062 58.000 0.008 0.000 1.457 63 F CB -0.276 38.730 39.000 0.009 0.000 1.106 63 F HN 0.277 nan 8.300 nan 0.000 0.585 64 H N -0.647 118.557 119.070 0.224 0.000 2.556 64 H HA 0.050 4.608 4.556 0.002 0.000 0.268 64 H C 1.849 177.277 175.328 0.165 0.000 0.996 64 H CA 0.431 56.577 56.048 0.163 0.000 1.157 64 H CB -0.018 29.804 29.762 0.099 0.000 1.355 64 H HN 0.116 nan 8.280 nan 0.000 0.597 65 R N -0.020 120.666 120.500 0.311 0.000 2.100 65 R HA 0.023 4.364 4.340 0.003 0.000 0.220 65 R C 0.315 176.766 176.300 0.251 0.000 1.091 65 R CA 0.518 56.789 56.100 0.286 0.000 0.986 65 R CB 0.311 30.841 30.300 0.383 0.000 0.888 65 R HN 0.256 nan 8.270 nan 0.000 0.444 66 N N -0.235 118.643 118.700 0.297 0.000 2.818 66 N HA -0.144 4.597 4.740 0.003 0.000 0.250 66 N C 0.082 175.651 175.510 0.099 0.000 1.108 66 N CA 0.878 54.032 53.050 0.173 0.000 0.745 66 N CB -1.033 37.511 38.487 0.095 0.000 1.104 66 N HN 0.161 nan 8.380 nan 0.000 0.557 67 S N 0.159 115.913 115.700 0.090 0.000 2.453 67 S HA -0.078 4.394 4.470 0.003 0.000 0.231 67 S C 1.179 175.636 174.600 -0.237 0.000 1.005 67 S CA 0.835 58.954 58.200 -0.135 0.000 0.949 67 S CB 0.210 63.237 63.200 -0.287 0.000 0.774 67 S HN 0.445 nan 8.310 nan 0.000 0.510 68 Q N -1.040 118.601 119.800 -0.266 0.000 2.305 68 Q HA -0.275 4.067 4.340 0.003 0.000 0.203 68 Q C -0.135 175.705 176.000 -0.267 0.000 0.663 68 Q CA 1.731 57.415 55.803 -0.199 0.000 1.389 68 Q CB -1.673 27.004 28.738 -0.102 0.000 1.566 68 Q HN 0.851 nan 8.270 nan 0.000 0.755 69 H N -1.642 117.028 119.070 -0.667 0.000 3.017 69 H HA 0.587 5.145 4.556 0.002 0.000 0.340 69 H C -1.531 173.360 175.328 -0.728 0.000 1.014 69 H CA -0.441 55.310 56.048 -0.495 0.000 1.341 69 H CB 0.962 30.559 29.762 -0.275 0.000 1.739 69 H HN 0.077 nan 8.280 nan 0.000 0.506 70 Y N 2.173 122.354 120.300 -0.198 0.000 2.504 70 Y HA 0.412 4.963 4.550 0.002 0.000 0.344 70 Y C -0.372 175.455 175.900 -0.122 0.000 1.023 70 Y CA -1.006 57.083 58.100 -0.018 0.000 1.020 70 Y CB 2.621 41.162 38.460 0.135 0.000 1.282 70 Y HN 0.502 nan 8.280 nan 0.000 0.454 71 T N 4.445 119.080 114.554 0.134 0.000 2.794 71 T HA 0.599 4.951 4.350 0.003 0.000 0.280 71 T C -0.598 174.105 174.700 0.005 0.000 0.987 71 T CA -0.694 61.427 62.100 0.036 0.000 0.993 71 T CB 0.461 69.372 68.868 0.073 0.000 0.939 71 T HN 0.343 nan 8.240 nan 0.000 0.449 72 L N 3.597 124.740 121.223 -0.133 0.000 2.307 72 L HA 0.457 4.799 4.340 0.003 0.000 0.284 72 L C 0.573 177.276 176.870 -0.278 0.000 1.023 72 L CA -0.815 53.861 54.840 -0.274 0.000 0.810 72 L CB 1.454 43.141 42.059 -0.619 0.000 1.231 72 L HN 0.711 nan 8.230 nan 0.000 0.423 73 D N 1.408 121.715 120.400 -0.156 0.000 2.433 73 D HA -0.055 4.587 4.640 0.003 0.000 0.211 73 D C 0.889 177.201 176.300 0.019 0.000 1.114 73 D CA -0.070 53.899 54.000 -0.051 0.000 0.837 73 D CB 0.054 40.885 40.800 0.052 0.000 0.984 73 D HN 0.451 nan 8.370 nan 0.000 0.505 74 F N 0.934 120.919 119.950 0.059 0.000 2.693 74 F HA 0.437 4.965 4.527 0.001 0.000 0.303 74 F C 0.236 176.157 175.800 0.202 0.000 1.097 74 F CA -0.901 57.200 58.000 0.169 0.000 1.330 74 F CB -0.200 38.864 39.000 0.106 0.000 1.067 74 F HN -0.066 nan 8.300 nan 0.000 0.565 75 L N -1.577 119.549 121.223 -0.162 0.000 2.775 75 L HA 0.710 5.051 4.340 0.003 0.000 0.263 75 L C -0.601 176.231 176.870 -0.063 0.000 1.017 75 L CA -1.090 53.727 54.840 -0.038 0.000 0.891 75 L CB 1.648 43.700 42.059 -0.011 0.000 1.482 75 L HN -0.023 nan 8.230 nan 0.000 0.410 76 S N -0.374 115.338 115.700 0.021 0.000 2.632 76 S HA 0.567 5.038 4.470 0.003 0.000 0.271 76 S C -1.842 172.814 174.600 0.094 0.000 1.260 76 S CA -0.923 57.304 58.200 0.045 0.000 1.010 76 S CB 1.087 64.322 63.200 0.057 0.000 0.965 76 S HN 0.704 nan 8.310 nan 0.000 0.534 77 P HA -0.173 nan 4.420 nan 0.000 0.218 77 P C 1.286 178.763 177.300 0.294 0.000 1.148 77 P CA 1.311 64.598 63.100 0.311 0.000 0.822 77 P CB 0.031 31.958 31.700 0.378 0.000 0.784 78 K N -0.280 120.234 120.400 0.190 0.000 2.057 78 K HA -0.099 4.223 4.320 0.003 0.000 0.207 78 K C 1.824 178.495 176.600 0.118 0.000 1.049 78 K CA 1.831 58.207 56.287 0.148 0.000 0.931 78 K CB -0.591 31.971 32.500 0.103 0.000 0.714 78 K HN 0.005 nan 8.250 nan 0.000 0.440 79 T N 0.848 115.469 114.554 0.113 0.000 2.777 79 T HA -0.116 4.235 4.350 0.003 0.000 0.266 79 T C 1.390 176.151 174.700 0.103 0.000 1.040 79 T CA 1.214 63.377 62.100 0.105 0.000 1.141 79 T CB -0.370 68.570 68.868 0.121 0.000 0.868 79 T HN 0.254 nan 8.240 nan 0.000 0.444 80 F N 2.403 122.315 119.950 -0.063 0.000 2.102 80 F HA -0.137 4.392 4.527 0.004 0.000 0.298 80 F C 2.571 178.276 175.800 -0.158 0.000 1.105 80 F CA 1.565 59.462 58.000 -0.171 0.000 1.239 80 F CB -0.684 38.057 39.000 -0.431 0.000 0.991 80 F HN 0.082 nan 8.300 nan 0.000 0.474 81 Q N 0.474 120.171 119.800 -0.173 0.000 2.135 81 Q HA -0.252 4.089 4.340 0.003 0.000 0.204 81 Q C 2.085 178.035 176.000 -0.084 0.000 0.981 81 Q CA 2.101 57.859 55.803 -0.075 0.000 0.856 81 Q CB -0.593 28.271 28.738 0.209 0.000 0.902 81 Q HN 0.612 nan 8.270 nan 0.000 0.425 82 Q N -0.531 119.252 119.800 -0.028 0.000 2.119 82 Q HA -0.050 4.292 4.340 0.003 0.000 0.201 82 Q C 1.967 177.975 176.000 0.014 0.000 0.972 82 Q CA 1.559 57.371 55.803 0.016 0.000 0.847 82 Q CB -0.010 28.754 28.738 0.043 0.000 0.903 82 Q HN 0.494 nan 8.270 nan 0.000 0.433 83 I N -0.183 120.356 120.570 -0.051 0.000 2.617 83 I HA -0.198 3.973 4.170 0.003 0.000 0.256 83 I C 1.870 177.973 176.117 -0.024 0.000 1.167 83 I CA 0.166 61.474 61.300 0.014 0.000 1.469 83 I CB 0.098 38.133 38.000 0.057 0.000 1.098 83 I HN 0.219 nan 8.210 nan 0.000 0.436 84 L N 0.781 121.827 121.223 -0.295 0.000 2.017 84 L HA -0.198 4.144 4.340 0.003 0.000 0.208 84 L C 2.334 179.243 176.870 0.066 0.000 1.073 84 L CA 1.931 56.644 54.840 -0.212 0.000 0.745 84 L CB -0.635 41.155 42.059 -0.449 0.000 0.894 84 L HN 0.204 nan 8.230 nan 0.000 0.432 85 E N -1.664 118.557 120.200 0.034 0.000 2.085 85 E HA -0.306 4.045 4.350 0.003 0.000 0.194 85 E C 2.096 178.771 176.600 0.125 0.000 0.994 85 E CA 1.728 58.179 56.400 0.086 0.000 0.801 85 E CB -0.403 29.339 29.700 0.068 0.000 0.743 85 E HN 0.609 nan 8.360 nan 0.000 0.453 86 Y N 1.273 121.598 120.300 0.042 0.000 2.145 86 Y HA -0.251 4.300 4.550 0.003 0.000 0.286 86 Y C 2.229 178.152 175.900 0.037 0.000 1.145 86 Y CA 1.582 59.708 58.100 0.044 0.000 1.148 86 Y CB -0.536 37.958 38.460 0.057 0.000 0.981 86 Y HN -0.014 nan 8.280 nan 0.000 0.507 87 A N -0.653 122.161 122.820 -0.010 0.000 1.908 87 A HA -0.237 4.084 4.320 0.003 0.000 0.218 87 A C 1.935 179.377 177.584 -0.236 0.000 1.181 87 A CA 2.017 53.974 52.037 -0.134 0.000 0.627 87 A CB -1.380 17.638 19.000 0.031 0.000 0.818 87 A HN 0.676 nan 8.150 nan 0.000 0.445 88 Y N -0.365 119.866 120.300 -0.116 0.000 2.510 88 Y HA 0.030 4.582 4.550 0.002 0.000 0.273 88 Y C 2.536 178.368 175.900 -0.114 0.000 1.119 88 Y CA 1.422 59.467 58.100 -0.092 0.000 1.286 88 Y CB 0.347 38.786 38.460 -0.035 0.000 1.061 88 Y HN 0.492 nan 8.280 nan 0.000 0.542 89 T N -5.278 109.268 114.554 -0.013 0.000 3.016 89 T HA 0.523 4.875 4.350 0.003 0.000 0.271 89 T C 1.302 175.920 174.700 -0.135 0.000 0.968 89 T CA 0.280 62.353 62.100 -0.045 0.000 0.891 89 T CB 0.229 69.100 68.868 0.006 0.000 1.149 89 T HN 0.187 nan 8.240 nan 0.000 0.524 90 A N 0.147 122.785 122.820 -0.303 0.000 3.021 90 A HA -0.102 4.220 4.320 0.003 0.000 0.257 90 A C 0.485 177.975 177.584 -0.156 0.000 1.277 90 A CA 1.175 52.950 52.037 -0.437 0.000 1.012 90 A CB -2.578 16.251 19.000 -0.285 0.000 1.147 90 A HN 0.707 nan 8.150 nan 0.000 0.861 91 T N -0.529 114.020 114.554 -0.008 0.000 2.921 91 T HA 0.615 4.967 4.350 0.003 0.000 0.297 91 T C -0.653 174.172 174.700 0.208 0.000 1.013 91 T CA 0.093 62.272 62.100 0.130 0.000 0.990 91 T CB 1.689 70.594 68.868 0.063 0.000 1.023 91 T HN 1.199 nan 8.240 nan 0.000 0.447 92 L N 2.969 124.337 121.223 0.243 0.000 2.365 92 L HA 0.721 5.062 4.340 0.003 0.000 0.273 92 L C -0.973 175.966 176.870 0.116 0.000 1.000 92 L CA -0.385 54.568 54.840 0.188 0.000 0.819 92 L CB 1.897 44.065 42.059 0.181 0.000 1.284 92 L HN 0.558 nan 8.230 nan 0.000 0.418 93 Q N 3.549 123.402 119.800 0.087 0.000 2.330 93 Q HA 0.882 5.224 4.340 0.003 0.000 0.269 93 Q C -1.372 174.660 176.000 0.055 0.000 1.022 93 Q CA -0.375 55.467 55.803 0.064 0.000 0.796 93 Q CB 2.273 31.044 28.738 0.055 0.000 1.271 93 Q HN 0.842 nan 8.270 nan 0.000 0.450 94 A N 2.353 125.200 122.820 0.045 0.000 2.594 94 A HA 0.525 4.846 4.320 0.003 0.000 0.296 94 A C -1.405 176.197 177.584 0.030 0.000 1.061 94 A CA -0.909 51.151 52.037 0.038 0.000 0.689 94 A CB 1.250 20.272 19.000 0.037 0.000 1.280 94 A HN 0.411 nan 8.150 nan 0.000 0.406 95 K N 0.993 121.410 120.400 0.028 0.000 2.355 95 K HA 0.346 4.668 4.320 0.003 0.000 0.270 95 K C 1.557 178.168 176.600 0.018 0.000 1.003 95 K CA 0.513 56.813 56.287 0.023 0.000 0.957 95 K CB 1.211 33.725 32.500 0.022 0.000 0.939 95 K HN 0.921 nan 8.250 nan 0.000 0.482 96 A N 3.049 125.878 122.820 0.014 0.000 1.986 96 A HA -0.221 4.101 4.320 0.003 0.000 0.220 96 A C 1.596 179.186 177.584 0.009 0.000 1.171 96 A CA 2.062 54.105 52.037 0.010 0.000 0.640 96 A CB -0.497 18.508 19.000 0.008 0.000 0.811 96 A HN 0.839 nan 8.150 nan 0.000 0.451 97 E N -0.838 119.369 120.200 0.011 0.000 2.516 97 E HA -0.071 4.280 4.350 0.003 0.000 0.199 97 E C 0.191 176.799 176.600 0.013 0.000 1.069 97 E CA 0.948 57.354 56.400 0.010 0.000 0.876 97 E CB -0.030 29.676 29.700 0.010 0.000 0.843 97 E HN 0.456 nan 8.360 nan 0.000 0.530 98 D N 0.296 120.707 120.400 0.018 0.000 2.417 98 D HA 0.115 4.757 4.640 0.003 0.000 0.207 98 D C 1.783 178.098 176.300 0.025 0.000 1.075 98 D CA -0.065 53.950 54.000 0.025 0.000 0.851 98 D CB 0.173 40.992 40.800 0.032 0.000 0.976 98 D HN 0.191 nan 8.370 nan 0.000 0.505 99 L N 1.077 122.310 121.223 0.016 0.000 2.051 99 L HA -0.221 4.120 4.340 0.003 0.000 0.214 99 L C 1.840 178.721 176.870 0.019 0.000 1.076 99 L CA 1.383 56.228 54.840 0.009 0.000 0.758 99 L CB -0.307 41.751 42.059 -0.002 0.000 0.890 99 L HN 0.036 nan 8.230 nan 0.000 0.433 100 D N -0.173 120.240 120.400 0.021 0.000 2.097 100 D HA -0.183 4.459 4.640 0.003 0.000 0.195 100 D C 1.692 178.032 176.300 0.066 0.000 0.989 100 D CA 1.404 55.423 54.000 0.032 0.000 0.827 100 D CB -0.142 40.665 40.800 0.012 0.000 0.966 100 D HN 0.372 nan 8.370 nan 0.000 0.456 101 D N 0.769 121.203 120.400 0.056 0.000 2.123 101 D HA -0.105 4.536 4.640 0.003 0.000 0.196 101 D C 2.397 178.784 176.300 0.145 0.000 0.992 101 D CA 0.428 54.482 54.000 0.090 0.000 0.833 101 D CB -0.304 40.534 40.800 0.064 0.000 0.954 101 D HN 0.230 nan 8.370 nan 0.000 0.455 102 L N 0.104 121.383 121.223 0.094 0.000 2.056 102 L HA -0.133 4.209 4.340 0.003 0.000 0.207 102 L C 2.423 179.332 176.870 0.066 0.000 1.078 102 L CA 0.369 55.256 54.840 0.078 0.000 0.749 102 L CB -0.223 41.855 42.059 0.030 0.000 0.901 102 L HN 0.060 nan 8.230 nan 0.000 0.433 103 L N -1.222 120.034 121.223 0.055 0.000 2.046 103 L HA -0.266 4.076 4.340 0.003 0.000 0.208 103 L C 2.451 179.354 176.870 0.056 0.000 1.077 103 L CA 1.710 56.566 54.840 0.027 0.000 0.747 103 L CB -0.657 41.414 42.059 0.019 0.000 0.896 103 L HN 0.168 nan 8.230 nan 0.000 0.432 104 Y N 0.148 120.446 120.300 -0.003 0.000 2.181 104 Y HA -0.232 4.319 4.550 0.002 0.000 0.288 104 Y C 2.341 178.246 175.900 0.008 0.000 1.146 104 Y CA 1.954 60.056 58.100 0.003 0.000 1.164 104 Y CB -0.455 38.025 38.460 0.033 0.000 0.982 104 Y HN 0.268 nan 8.280 nan 0.000 0.515 105 A N -0.020 122.895 122.820 0.159 0.000 1.930 105 A HA 0.053 4.375 4.320 0.003 0.000 0.215 105 A C 2.348 179.925 177.584 -0.012 0.000 1.176 105 A CA 1.271 53.407 52.037 0.165 0.000 0.632 105 A CB -1.316 17.914 19.000 0.382 0.000 0.819 105 A HN 0.546 nan 8.150 nan 0.000 0.445 106 A N -0.358 122.454 122.820 -0.013 0.000 1.972 106 A HA -0.149 4.172 4.320 0.003 0.000 0.219 106 A C 1.948 179.454 177.584 -0.129 0.000 1.169 106 A CA 1.592 53.594 52.037 -0.058 0.000 0.635 106 A CB -0.424 18.536 19.000 -0.067 0.000 0.810 106 A HN 0.611 nan 8.150 nan 0.000 0.446 107 E N -0.578 119.519 120.200 -0.171 0.000 2.047 107 E HA -0.148 4.203 4.350 0.003 0.000 0.191 107 E C 1.805 178.223 176.600 -0.303 0.000 0.987 107 E CA 1.251 57.522 56.400 -0.215 0.000 0.799 107 E CB -0.166 29.398 29.700 -0.226 0.000 0.752 107 E HN 0.691 nan 8.360 nan 0.000 0.449 108 I N 0.608 120.906 120.570 -0.454 0.000 2.353 108 I HA -0.228 3.944 4.170 0.003 0.000 0.248 108 I C 2.118 177.915 176.117 -0.534 0.000 1.119 108 I CA 0.746 61.680 61.300 -0.610 0.000 1.417 108 I CB 0.054 37.414 38.000 -1.067 0.000 1.078 108 I HN 0.069 nan 8.210 nan 0.000 0.421 109 L N -0.153 120.816 121.223 -0.423 0.000 2.478 109 L HA -0.031 4.311 4.340 0.003 0.000 0.223 109 L C 0.554 177.309 176.870 -0.192 0.000 1.140 109 L CA 0.458 55.117 54.840 -0.303 0.000 0.842 109 L CB -0.275 41.714 42.059 -0.117 0.000 0.953 109 L HN 0.251 nan 8.230 nan 0.000 0.452 110 E N 0.223 120.319 120.200 -0.173 0.000 2.416 110 E HA -0.214 4.138 4.350 0.003 0.000 0.249 110 E C -0.191 176.381 176.600 -0.047 0.000 1.124 110 E CA 0.053 56.385 56.400 -0.113 0.000 0.732 110 E CB -1.073 28.557 29.700 -0.116 0.000 1.286 110 E HN 0.394 nan 8.360 nan 0.000 0.394 111 I N 1.286 121.838 120.570 -0.030 0.000 2.256 111 I HA 0.005 4.176 4.170 0.003 0.000 0.294 111 I C 1.827 177.948 176.117 0.007 0.000 1.127 111 I CA -0.128 61.189 61.300 0.028 0.000 1.247 111 I CB 0.600 38.621 38.000 0.035 0.000 1.460 111 I HN 0.213 nan 8.210 nan 0.000 0.511 112 E N 5.561 125.779 120.200 0.030 0.000 2.114 112 E HA -0.303 4.048 4.350 0.003 0.000 0.199 112 E C 1.667 178.281 176.600 0.023 0.000 1.008 112 E CA 2.121 58.532 56.400 0.019 0.000 0.810 112 E CB -0.020 29.703 29.700 0.039 0.000 0.739 112 E HN 0.712 nan 8.360 nan 0.000 0.456 113 Y N 1.004 121.286 120.300 -0.030 0.000 2.145 113 Y HA -0.151 4.400 4.550 0.003 0.000 0.286 113 Y C 2.344 178.174 175.900 -0.117 0.000 1.145 113 Y CA 1.668 59.743 58.100 -0.043 0.000 1.148 113 Y CB -0.347 38.125 38.460 0.020 0.000 0.981 113 Y HN -0.003 nan 8.280 nan 0.000 0.507 114 L N -0.040 121.056 121.223 -0.211 0.000 2.141 114 L HA -0.173 4.169 4.340 0.003 0.000 0.209 114 L C 2.480 179.203 176.870 -0.245 0.000 1.094 114 L CA 1.678 56.331 54.840 -0.312 0.000 0.763 114 L CB -0.526 41.372 42.059 -0.269 0.000 0.908 114 L HN 0.329 nan 8.230 nan 0.000 0.437 115 E N 0.082 120.179 120.200 -0.172 0.000 2.072 115 E HA -0.225 4.127 4.350 0.003 0.000 0.191 115 E C 2.037 178.549 176.600 -0.148 0.000 0.985 115 E CA 0.894 57.215 56.400 -0.132 0.000 0.801 115 E CB 0.197 29.837 29.700 -0.100 0.000 0.750 115 E HN 0.399 nan 8.360 nan 0.000 0.452 116 E N -0.070 120.022 120.200 -0.181 0.000 2.017 116 E HA -0.212 4.140 4.350 0.003 0.000 0.193 116 E C 2.234 178.705 176.600 -0.216 0.000 0.997 116 E CA 0.990 57.285 56.400 -0.174 0.000 0.804 116 E CB 0.120 29.718 29.700 -0.169 0.000 0.757 116 E HN 0.200 nan 8.360 nan 0.000 0.448 117 Q N 0.057 119.641 119.800 -0.360 0.000 2.061 117 Q HA -0.163 4.179 4.340 0.003 0.000 0.204 117 Q C 2.421 178.307 176.000 -0.190 0.000 0.984 117 Q CA 1.119 56.728 55.803 -0.323 0.000 0.846 117 Q CB -0.936 27.495 28.738 -0.512 0.000 0.902 117 Q HN 0.403 nan 8.270 nan 0.000 0.421 118 C N 0.448 119.642 119.300 -0.177 0.000 2.422 118 C HA -0.062 4.399 4.460 0.003 0.000 0.279 118 C C 2.855 177.799 174.990 -0.077 0.000 1.305 118 C CA 0.246 59.201 59.018 -0.104 0.000 1.757 118 C CB -1.166 26.523 27.740 -0.085 0.000 1.962 118 C HN 0.418 nan 8.230 nan 0.000 0.499 119 L N 0.258 121.429 121.223 -0.087 0.000 2.093 119 L HA -0.146 4.196 4.340 0.003 0.000 0.208 119 L C 2.543 179.380 176.870 -0.056 0.000 1.085 119 L CA 1.517 56.319 54.840 -0.063 0.000 0.755 119 L CB -0.345 41.674 42.059 -0.067 0.000 0.904 119 L HN 0.360 nan 8.230 nan 0.000 0.435 120 K N -0.677 119.682 120.400 -0.069 0.000 2.031 120 K HA -0.118 4.204 4.320 0.003 0.000 0.205 120 K C 1.962 178.536 176.600 -0.043 0.000 1.049 120 K CA 1.188 57.443 56.287 -0.054 0.000 0.939 120 K CB -0.093 32.370 32.500 -0.062 0.000 0.717 120 K HN 0.114 nan 8.250 nan 0.000 0.438 121 M N 0.779 120.350 119.600 -0.049 0.000 2.629 121 M HA -0.037 4.445 4.480 0.003 0.000 0.257 121 M C -0.197 176.088 176.300 -0.025 0.000 1.071 121 M CA 0.930 56.209 55.300 -0.035 0.000 1.077 121 M CB 0.141 32.718 32.600 -0.038 0.000 1.423 121 M HN 0.023 nan 8.290 nan 0.000 0.508 122 L N 0.000 121.207 121.223 -0.026 0.000 2.949 122 L HA 0.000 4.342 4.340 0.003 0.000 0.249 122 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 122 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502