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 2hsn_1_B DATA FIRST_RESID 3 DATA SEQUENCE MSDLVTKFES LIISKYPVSF TKEQSAQAAQ WESVLKSGQI QPHLDQLNLV DATA SEQUENCE LRDNTFIVST LYPTSTDVHV FEVALPLIKD LVASSKDVKS TYTTYRHILR DATA SEQUENCE WIDYMQNLLE VSSTDKLEIN 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.338 176.300 0.063 0.000 1.140 3 M CA 0.000 55.339 55.300 0.066 0.000 0.988 3 M CB 0.000 32.638 32.600 0.064 0.000 1.302 4 S N 0.753 116.499 115.700 0.077 0.000 2.587 4 S HA 0.164 4.593 4.470 -0.068 0.000 0.260 4 S C 0.557 175.197 174.600 0.067 0.000 1.353 4 S CA 0.044 58.285 58.200 0.068 0.000 0.995 4 S CB 0.772 64.020 63.200 0.080 0.000 0.912 4 S HN 0.667 nan 8.310 nan 0.000 0.568 5 D N 0.536 120.969 120.400 0.054 0.000 2.149 5 D HA -0.050 4.549 4.640 -0.068 0.000 0.198 5 D C 1.786 178.125 176.300 0.065 0.000 0.990 5 D CA 1.176 55.206 54.000 0.050 0.000 0.839 5 D CB -0.361 40.462 40.800 0.037 0.000 0.948 5 D HN 0.508 nan 8.370 nan 0.000 0.460 6 L N -0.022 121.249 121.223 0.081 0.000 2.072 6 L HA -0.098 4.201 4.340 -0.068 0.000 0.205 6 L C 2.485 179.424 176.870 0.115 0.000 1.079 6 L CA 0.426 55.326 54.840 0.099 0.000 0.752 6 L CB -0.242 41.893 42.059 0.126 0.000 0.906 6 L HN -0.063 nan 8.230 nan 0.000 0.436 7 V N -0.549 119.438 119.914 0.122 0.000 2.295 7 V HA -0.289 3.790 4.120 -0.068 0.000 0.246 7 V C 2.567 178.754 176.094 0.155 0.000 1.049 7 V CA 2.352 64.745 62.300 0.154 0.000 1.024 7 V CB -0.777 31.148 31.823 0.170 0.000 0.648 7 V HN 0.458 nan 8.190 nan 0.000 0.447 8 T N -0.299 114.317 114.554 0.104 0.000 2.720 8 T HA -0.268 4.041 4.350 -0.068 0.000 0.268 8 T C 1.998 176.731 174.700 0.056 0.000 1.037 8 T CA 2.075 64.216 62.100 0.068 0.000 1.144 8 T CB -0.241 68.656 68.868 0.049 0.000 0.864 8 T HN 0.388 nan 8.240 nan 0.000 0.444 9 K N 0.744 121.184 120.400 0.067 0.000 2.057 9 K HA -0.047 4.233 4.320 -0.068 0.000 0.207 9 K C 1.856 178.493 176.600 0.061 0.000 1.049 9 K CA 1.183 57.499 56.287 0.048 0.000 0.931 9 K CB -0.692 31.837 32.500 0.047 0.000 0.714 9 K HN 0.294 nan 8.250 nan 0.000 0.440 10 F N 1.924 121.842 119.950 -0.054 0.000 2.102 10 F HA -0.088 4.399 4.527 -0.066 0.000 0.298 10 F C 1.539 177.296 175.800 -0.071 0.000 1.105 10 F CA 1.817 59.769 58.000 -0.080 0.000 1.239 10 F CB -0.303 38.645 39.000 -0.086 0.000 0.991 10 F HN 0.163 nan 8.300 nan 0.000 0.474 11 E N -0.460 119.667 120.200 -0.122 0.000 2.472 11 E HA -0.141 4.168 4.350 -0.068 0.000 0.200 11 E C 2.098 178.597 176.600 -0.169 0.000 1.046 11 E CA 0.855 57.133 56.400 -0.204 0.000 0.871 11 E CB -0.240 29.430 29.700 -0.050 0.000 0.806 11 E HN 0.485 nan 8.360 nan 0.000 0.533 12 S N -0.137 115.486 115.700 -0.128 0.000 2.527 12 S HA 0.035 4.464 4.470 -0.068 0.000 0.222 12 S C 0.746 175.266 174.600 -0.134 0.000 0.985 12 S CA -0.127 58.013 58.200 -0.101 0.000 0.921 12 S CB -0.007 63.157 63.200 -0.059 0.000 0.772 12 S HN 0.024 nan 8.310 nan 0.000 0.529 13 L N 1.687 122.786 121.223 -0.208 0.000 2.325 13 L HA 0.479 4.778 4.340 -0.068 0.000 0.279 13 L C 1.392 178.109 176.870 -0.255 0.000 1.054 13 L CA -0.792 53.917 54.840 -0.219 0.000 0.804 13 L CB 1.181 43.092 42.059 -0.246 0.000 1.200 13 L HN 0.173 nan 8.230 nan 0.000 0.436 14 I N -0.080 120.383 120.570 -0.178 0.000 2.830 14 I HA -0.150 3.979 4.170 -0.068 0.000 0.263 14 I C 2.040 178.043 176.117 -0.191 0.000 1.230 14 I CA 0.970 62.191 61.300 -0.131 0.000 1.480 14 I CB -0.241 37.747 38.000 -0.019 0.000 1.095 14 I HN 0.628 nan 8.210 nan 0.000 0.455 15 I N 1.974 122.318 120.570 -0.376 0.000 2.361 15 I HA -0.289 3.840 4.170 -0.068 0.000 0.251 15 I C 2.649 178.474 176.117 -0.488 0.000 1.133 15 I CA 1.640 62.558 61.300 -0.637 0.000 1.413 15 I CB 0.079 37.770 38.000 -0.515 0.000 1.073 15 I HN 0.465 nan 8.210 nan 0.000 0.424 16 S N -0.150 115.174 115.700 -0.625 0.000 2.500 16 S HA -0.140 4.289 4.470 -0.068 0.000 0.239 16 S C 1.729 176.176 174.600 -0.256 0.000 0.989 16 S CA 0.753 58.536 58.200 -0.696 0.000 0.951 16 S CB -0.194 62.330 63.200 -1.126 0.000 0.759 16 S HN 0.299 nan 8.310 nan 0.000 0.523 17 K N -0.030 120.284 120.400 -0.142 0.000 2.367 17 K HA 0.332 4.611 4.320 -0.068 0.000 0.194 17 K C -0.666 175.972 176.600 0.064 0.000 1.027 17 K CA -0.312 55.955 56.287 -0.034 0.000 1.075 17 K CB -0.268 32.212 32.500 -0.033 0.000 0.845 17 K HN 0.366 nan 8.250 nan 0.000 0.529 18 Y N 2.890 123.081 120.300 -0.180 0.000 2.677 18 Y HA 0.026 4.536 4.550 -0.067 0.000 0.335 18 Y C -1.719 174.115 175.900 -0.111 0.000 1.162 18 Y CA -2.667 55.317 58.100 -0.193 0.000 1.483 18 Y CB -0.650 37.601 38.460 -0.348 0.000 1.209 18 Y HN 0.085 nan 8.280 nan 0.000 0.528 19 P HA 0.246 nan 4.420 nan 0.000 0.275 19 P C -0.925 176.391 177.300 0.028 0.000 1.227 19 P CA -0.172 62.919 63.100 -0.016 0.000 0.781 19 P CB 1.908 33.580 31.700 -0.047 0.000 0.906 20 V N 1.883 121.798 119.914 0.001 0.000 2.711 20 V HA 0.288 4.367 4.120 -0.068 0.000 0.304 20 V C -0.812 175.251 176.094 -0.052 0.000 1.097 20 V CA -0.389 61.937 62.300 0.043 0.000 0.906 20 V CB 2.308 34.212 31.823 0.135 0.000 1.015 20 V HN 0.546 nan 8.190 nan 0.000 0.427 21 S N 7.482 123.204 115.700 0.036 0.000 2.423 21 S HA 0.567 4.997 4.470 -0.068 0.000 0.317 21 S C -0.494 174.218 174.600 0.187 0.000 1.065 21 S CA -0.336 57.888 58.200 0.040 0.000 1.111 21 S CB 0.224 63.453 63.200 0.048 0.000 0.968 21 S HN 0.535 nan 8.310 nan 0.000 0.474 22 F N 3.490 123.473 119.950 0.054 0.000 2.529 22 F HA 0.130 4.617 4.527 -0.067 0.000 0.365 22 F C 1.900 177.726 175.800 0.043 0.000 1.102 22 F CA -1.208 56.824 58.000 0.053 0.000 1.271 22 F CB -0.170 38.864 39.000 0.057 0.000 1.120 22 F HN 0.485 nan 8.300 nan 0.000 0.579 23 T N 0.271 114.948 114.554 0.204 0.000 2.680 23 T HA 0.078 4.387 4.350 -0.068 0.000 0.314 23 T C 1.234 175.986 174.700 0.086 0.000 1.045 23 T CA -0.282 61.881 62.100 0.105 0.000 1.025 23 T CB 0.487 69.386 68.868 0.052 0.000 1.000 23 T HN 0.718 nan 8.240 nan 0.000 0.535 24 K N 0.020 120.453 120.400 0.056 0.000 2.288 24 K HA -0.058 4.221 4.320 -0.068 0.000 0.201 24 K C 1.740 178.345 176.600 0.008 0.000 1.048 24 K CA 1.127 57.439 56.287 0.041 0.000 0.956 24 K CB -0.108 32.413 32.500 0.034 0.000 0.746 24 K HN 0.582 nan 8.250 nan 0.000 0.461 25 E N 1.472 121.667 120.200 -0.009 0.000 2.028 25 E HA -0.149 4.160 4.350 -0.068 0.000 0.191 25 E C 2.119 178.671 176.600 -0.081 0.000 0.988 25 E CA 1.687 58.067 56.400 -0.034 0.000 0.799 25 E CB -0.134 29.549 29.700 -0.029 0.000 0.755 25 E HN 0.430 nan 8.360 nan 0.000 0.447 26 Q N -0.038 119.678 119.800 -0.139 0.000 2.124 26 Q HA -0.086 4.213 4.340 -0.068 0.000 0.202 26 Q C 2.280 178.040 176.000 -0.400 0.000 0.977 26 Q CA 1.378 56.966 55.803 -0.358 0.000 0.850 26 Q CB -0.072 28.312 28.738 -0.590 0.000 0.901 26 Q HN 0.118 nan 8.270 nan 0.000 0.429 27 S N 0.698 116.307 115.700 -0.152 0.000 2.383 27 S HA -0.189 4.240 4.470 -0.068 0.000 0.229 27 S C 2.017 176.618 174.600 0.003 0.000 1.030 27 S CA 1.102 59.319 58.200 0.028 0.000 1.002 27 S CB -0.232 63.044 63.200 0.127 0.000 0.829 27 S HN 0.515 nan 8.310 nan 0.000 0.467 28 A N 1.058 123.863 122.820 -0.025 0.000 1.929 28 A HA -0.117 4.162 4.320 -0.068 0.000 0.216 28 A C 2.070 179.635 177.584 -0.031 0.000 1.176 28 A CA 1.207 53.230 52.037 -0.023 0.000 0.628 28 A CB -0.539 18.443 19.000 -0.030 0.000 0.816 28 A HN 0.518 nan 8.150 nan 0.000 0.444 29 Q N -0.507 119.271 119.800 -0.037 0.000 2.084 29 Q HA -0.092 4.207 4.340 -0.068 0.000 0.202 29 Q C 2.386 178.469 176.000 0.137 0.000 0.978 29 Q CA 1.483 57.307 55.803 0.034 0.000 0.844 29 Q CB -0.383 28.368 28.738 0.021 0.000 0.898 29 Q HN 0.686 nan 8.270 nan 0.000 0.426 30 A N 0.906 123.762 122.820 0.059 0.000 1.898 30 A HA -0.091 4.188 4.320 -0.068 0.000 0.216 30 A C 2.283 179.956 177.584 0.148 0.000 1.181 30 A CA 1.485 53.611 52.037 0.149 0.000 0.620 30 A CB -0.817 18.282 19.000 0.165 0.000 0.819 30 A HN 0.395 nan 8.150 nan 0.000 0.442 31 A N -0.503 122.365 122.820 0.079 0.000 1.933 31 A HA -0.232 4.047 4.320 -0.068 0.000 0.218 31 A C 2.216 179.789 177.584 -0.020 0.000 1.175 31 A CA 1.890 53.951 52.037 0.040 0.000 0.628 31 A CB -0.612 18.399 19.000 0.019 0.000 0.814 31 A HN 0.705 nan 8.150 nan 0.000 0.444 32 Q N -1.498 118.251 119.800 -0.086 0.000 2.084 32 Q HA -0.222 4.077 4.340 -0.068 0.000 0.202 32 Q C 1.842 177.611 176.000 -0.385 0.000 0.978 32 Q CA 1.979 57.618 55.803 -0.274 0.000 0.844 32 Q CB -0.278 28.231 28.738 -0.383 0.000 0.898 32 Q HN 0.796 nan 8.270 nan 0.000 0.426 33 W N 0.705 121.977 121.300 -0.048 0.000 2.467 33 W HA -0.019 4.597 4.660 -0.073 0.000 0.275 33 W C 2.199 178.712 176.519 -0.010 0.000 1.239 33 W CA 0.716 58.038 57.345 -0.038 0.000 1.266 33 W CB 0.030 29.484 29.460 -0.011 0.000 1.112 33 W HN 0.372 nan 8.180 nan 0.000 0.576 34 E N 0.545 120.848 120.200 0.172 0.000 2.031 34 E HA -0.245 4.064 4.350 -0.068 0.000 0.193 34 E C 2.302 178.921 176.600 0.032 0.000 0.994 34 E CA 2.201 58.663 56.400 0.103 0.000 0.800 34 E CB -0.664 29.088 29.700 0.086 0.000 0.752 34 E HN -0.009 nan 8.360 nan 0.000 0.447 35 S N -0.969 114.718 115.700 -0.022 0.000 2.370 35 S HA -0.136 4.293 4.470 -0.068 0.000 0.226 35 S C 1.999 176.548 174.600 -0.085 0.000 1.033 35 S CA 1.426 59.589 58.200 -0.061 0.000 1.011 35 S CB -0.421 62.720 63.200 -0.099 0.000 0.852 35 S HN 0.215 nan 8.310 nan 0.000 0.457 36 V N 1.655 121.482 119.914 -0.144 0.000 2.358 36 V HA -0.094 3.985 4.120 -0.068 0.000 0.246 36 V C 2.456 178.558 176.094 0.014 0.000 1.047 36 V CA 1.741 63.945 62.300 -0.161 0.000 1.035 36 V CB -0.651 30.958 31.823 -0.356 0.000 0.658 36 V HN 0.450 nan 8.190 nan 0.000 0.452 37 L N -0.468 120.803 121.223 0.080 0.000 1.976 37 L HA -0.147 4.152 4.340 -0.068 0.000 0.209 37 L C 2.719 179.618 176.870 0.049 0.000 1.071 37 L CA 1.542 56.439 54.840 0.096 0.000 0.746 37 L CB -0.471 41.655 42.059 0.112 0.000 0.890 37 L HN 0.196 nan 8.230 nan 0.000 0.432 38 K N -0.176 120.240 120.400 0.026 0.000 2.211 38 K HA -0.082 4.197 4.320 -0.068 0.000 0.203 38 K C 2.138 178.746 176.600 0.012 0.000 1.050 38 K CA 1.489 57.782 56.287 0.011 0.000 0.945 38 K CB -0.401 32.099 32.500 0.001 0.000 0.732 38 K HN 0.424 nan 8.250 nan 0.000 0.451 39 S N -0.685 115.022 115.700 0.011 0.000 2.562 39 S HA 0.080 4.509 4.470 -0.068 0.000 0.221 39 S C 1.296 175.915 174.600 0.031 0.000 0.975 39 S CA 0.653 58.861 58.200 0.015 0.000 0.918 39 S CB -0.042 63.161 63.200 0.005 0.000 0.772 39 S HN 0.367 nan 8.310 nan 0.000 0.531 40 G N 1.110 109.935 108.800 0.042 0.000 2.137 40 G HA2 -0.186 3.733 3.960 -0.068 0.000 0.237 40 G HA3 -0.186 3.733 3.960 -0.068 0.000 0.237 40 G C 0.311 175.258 174.900 0.078 0.000 1.002 40 G CA 0.214 45.346 45.100 0.053 0.000 0.702 40 G HN 0.498 nan 8.290 nan 0.000 0.515 41 Q N -0.211 119.655 119.800 0.110 0.000 2.189 41 Q HA 0.350 4.649 4.340 -0.068 0.000 0.221 41 Q C 2.328 178.502 176.000 0.290 0.000 0.848 41 Q CA -0.565 55.353 55.803 0.193 0.000 1.007 41 Q CB 0.123 29.018 28.738 0.260 0.000 1.116 41 Q HN 0.565 nan 8.270 nan 0.000 0.481 42 I N 0.670 121.364 120.570 0.208 0.000 2.194 42 I HA -0.297 3.832 4.170 -0.068 0.000 0.246 42 I C 2.347 178.598 176.117 0.223 0.000 1.093 42 I CA 1.542 62.991 61.300 0.247 0.000 1.355 42 I CB -0.473 37.639 38.000 0.187 0.000 1.046 42 I HN 0.342 nan 8.210 nan 0.000 0.413 43 Q N 1.019 120.903 119.800 0.139 0.000 2.020 43 Q HA -0.155 4.144 4.340 -0.068 0.000 0.202 43 Q C -0.576 175.468 176.000 0.075 0.000 0.982 43 Q CA 1.850 57.705 55.803 0.087 0.000 0.838 43 Q CB -1.194 27.574 28.738 0.050 0.000 0.899 43 Q HN 0.348 nan 8.270 nan 0.000 0.423 44 P HA -0.102 nan 4.420 nan 0.000 0.228 44 P C 0.208 177.408 177.300 -0.167 0.000 1.151 44 P CA 1.224 64.277 63.100 -0.078 0.000 0.770 44 P CB -0.204 31.400 31.700 -0.160 0.000 0.786 45 H N -1.516 117.614 119.070 0.099 0.000 2.528 45 H HA 0.200 4.715 4.556 -0.068 0.000 0.282 45 H C 1.422 176.875 175.328 0.208 0.000 1.097 45 H CA -0.434 55.693 56.048 0.131 0.000 1.121 45 H CB 0.336 30.166 29.762 0.113 0.000 1.590 45 H HN 0.014 nan 8.280 nan 0.000 0.553 46 L N 0.845 122.214 121.223 0.244 0.000 2.093 46 L HA -0.112 4.188 4.340 -0.068 0.000 0.208 46 L C 1.307 178.334 176.870 0.261 0.000 1.085 46 L CA 1.702 56.677 54.840 0.226 0.000 0.755 46 L CB -0.317 41.844 42.059 0.170 0.000 0.904 46 L HN 0.186 nan 8.230 nan 0.000 0.435 47 D N -2.085 118.454 120.400 0.230 0.000 2.224 47 D HA -0.182 4.417 4.640 -0.068 0.000 0.205 47 D C 2.122 178.517 176.300 0.158 0.000 0.965 47 D CA 0.463 54.568 54.000 0.175 0.000 0.852 47 D CB 0.087 40.949 40.800 0.103 0.000 0.947 47 D HN 0.205 nan 8.370 nan 0.000 0.494 48 Q N 0.148 120.067 119.800 0.200 0.000 2.083 48 Q HA -0.037 4.262 4.340 -0.068 0.000 0.198 48 Q C 1.822 177.996 176.000 0.290 0.000 0.969 48 Q CA 0.662 56.603 55.803 0.231 0.000 0.838 48 Q CB -0.233 28.669 28.738 0.274 0.000 0.900 48 Q HN 0.268 nan 8.270 nan 0.000 0.436 49 L N 0.809 122.229 121.223 0.328 0.000 2.017 49 L HA -0.169 4.130 4.340 -0.068 0.000 0.208 49 L C 1.919 178.766 176.870 -0.037 0.000 1.073 49 L CA 2.074 56.948 54.840 0.057 0.000 0.745 49 L CB -0.979 41.014 42.059 -0.111 0.000 0.894 49 L HN 0.405 nan 8.230 nan 0.000 0.432 50 N N -0.659 118.086 118.700 0.075 0.000 2.137 50 N HA -0.243 4.456 4.740 -0.068 0.000 0.190 50 N C 1.967 177.537 175.510 0.100 0.000 1.017 50 N CA 1.726 54.850 53.050 0.123 0.000 0.859 50 N CB -0.068 38.542 38.487 0.205 0.000 1.002 50 N HN 0.390 nan 8.380 nan 0.000 0.428 51 L N 1.069 122.336 121.223 0.073 0.000 2.044 51 L HA -0.055 4.244 4.340 -0.068 0.000 0.205 51 L C 2.314 179.160 176.870 -0.040 0.000 1.075 51 L CA 1.122 55.974 54.840 0.020 0.000 0.747 51 L CB -0.712 41.371 42.059 0.041 0.000 0.903 51 L HN -0.085 nan 8.230 nan 0.000 0.435 52 V N 0.087 119.997 119.914 -0.007 0.000 2.282 52 V HA -0.342 3.737 4.120 -0.068 0.000 0.249 52 V C 2.517 178.524 176.094 -0.146 0.000 1.057 52 V CA 2.330 64.604 62.300 -0.044 0.000 1.032 52 V CB -0.637 31.191 31.823 0.009 0.000 0.645 52 V HN 0.461 nan 8.190 nan 0.000 0.447 53 L N -0.605 120.502 121.223 -0.194 0.000 2.478 53 L HA -0.054 4.245 4.340 -0.068 0.000 0.223 53 L C 2.583 179.304 176.870 -0.248 0.000 1.140 53 L CA 0.807 55.505 54.840 -0.238 0.000 0.842 53 L CB -0.538 41.357 42.059 -0.273 0.000 0.953 53 L HN 0.285 nan 8.230 nan 0.000 0.452 54 R N 0.395 120.671 120.500 -0.372 0.000 2.081 54 R HA -0.170 4.129 4.340 -0.068 0.000 0.235 54 R C 1.037 177.100 176.300 -0.394 0.000 1.131 54 R CA 1.837 57.486 56.100 -0.752 0.000 0.960 54 R CB 0.106 29.989 30.300 -0.696 0.000 0.856 54 R HN 0.314 nan 8.270 nan 0.000 0.436 55 D N -0.684 119.568 120.400 -0.247 0.000 2.417 55 D HA 0.117 4.716 4.640 -0.068 0.000 0.207 55 D C -0.365 175.850 176.300 -0.141 0.000 1.075 55 D CA 0.282 54.184 54.000 -0.165 0.000 0.851 55 D CB 0.367 41.096 40.800 -0.119 0.000 0.976 55 D HN 0.190 nan 8.370 nan 0.000 0.505 56 N N -0.063 118.540 118.700 -0.163 0.000 2.258 56 N HA 0.148 4.847 4.740 -0.068 0.000 0.299 56 N C 0.486 175.861 175.510 -0.225 0.000 1.047 56 N CA -0.118 52.839 53.050 -0.154 0.000 0.814 56 N CB 2.423 40.837 38.487 -0.123 0.000 1.413 56 N HN -0.255 nan 8.380 nan 0.000 0.478 57 T N 0.755 115.153 114.554 -0.260 0.000 2.746 57 T HA 0.009 4.318 4.350 -0.068 0.000 0.267 57 T C 0.284 174.504 174.700 -0.800 0.000 1.039 57 T CA 1.507 63.307 62.100 -0.499 0.000 1.142 57 T CB -0.083 68.489 68.868 -0.494 0.000 0.866 57 T HN 0.397 nan 8.240 nan 0.000 0.444 58 F N -1.440 118.466 119.950 -0.073 0.000 2.631 58 F HA 0.516 5.005 4.527 -0.064 0.000 0.328 58 F C 1.137 176.853 175.800 -0.139 0.000 1.067 58 F CA -1.204 56.774 58.000 -0.037 0.000 0.969 58 F CB 1.162 40.178 39.000 0.026 0.000 1.332 58 F HN -0.222 nan 8.300 nan 0.000 0.490 59 I N 0.619 121.201 120.570 0.020 0.000 2.163 59 I HA -0.185 3.944 4.170 -0.068 0.000 0.243 59 I C 1.174 177.239 176.117 -0.086 0.000 1.085 59 I CA 1.223 62.393 61.300 -0.217 0.000 1.347 59 I CB -0.247 37.497 38.000 -0.427 0.000 1.044 59 I HN 0.276 nan 8.210 nan 0.000 0.408 60 V N 0.628 120.532 119.914 -0.017 0.000 3.272 60 V HA 0.130 4.209 4.120 -0.068 0.000 0.361 60 V C 0.704 176.753 176.094 -0.075 0.000 1.288 60 V CA 0.088 62.338 62.300 -0.083 0.000 1.315 60 V CB -0.792 30.914 31.823 -0.195 0.000 1.235 60 V HN 0.496 nan 8.190 nan 0.000 0.465 61 S N 1.094 116.784 115.700 -0.016 0.000 3.783 61 S HA -0.145 4.284 4.470 -0.068 0.000 0.360 61 S C 0.562 175.177 174.600 0.025 0.000 1.006 61 S CA 1.005 59.197 58.200 -0.013 0.000 1.115 61 S CB -1.191 61.985 63.200 -0.040 0.000 0.893 61 S HN 1.012 nan 8.310 nan 0.000 0.475 62 T N -1.968 112.640 114.554 0.090 0.000 2.930 62 T HA 0.770 5.079 4.350 -0.068 0.000 0.290 62 T C 0.709 175.458 174.700 0.082 0.000 1.052 62 T CA -1.030 61.129 62.100 0.097 0.000 1.017 62 T CB 1.549 70.516 68.868 0.165 0.000 1.137 62 T HN 0.014 nan 8.240 nan 0.000 0.511 63 L N -0.179 120.941 121.223 -0.172 0.000 2.341 63 L HA 0.352 4.651 4.340 -0.068 0.000 0.214 63 L C -0.546 176.060 176.870 -0.439 0.000 1.115 63 L CA 0.661 55.261 54.840 -0.400 0.000 0.820 63 L CB -0.293 41.289 42.059 -0.795 0.000 0.944 63 L HN 0.678 nan 8.230 nan 0.000 0.452 64 Y N -0.601 119.719 120.300 0.034 0.000 2.485 64 Y HA 0.478 4.988 4.550 -0.067 0.000 0.345 64 Y C -2.100 173.355 175.900 -0.742 0.000 0.998 64 Y CA -3.196 54.731 58.100 -0.287 0.000 1.059 64 Y CB 0.590 38.986 38.460 -0.106 0.000 1.234 64 Y HN -0.164 nan 8.280 nan 0.000 0.461 65 P HA 0.029 nan 4.420 nan 0.000 0.268 65 P C -0.257 176.937 177.300 -0.176 0.000 1.205 65 P CA 0.053 62.655 63.100 -0.830 0.000 0.771 65 P CB 1.062 32.471 31.700 -0.485 0.000 0.858 66 T N -2.042 112.450 114.554 -0.104 0.000 2.919 66 T HA 0.296 4.605 4.350 -0.068 0.000 0.282 66 T C 1.510 176.099 174.700 -0.185 0.000 1.020 66 T CA -0.101 62.027 62.100 0.045 0.000 0.994 66 T CB 0.453 69.449 68.868 0.214 0.000 1.180 66 T HN 0.314 nan 8.240 nan 0.000 0.566 67 S N -0.145 115.500 115.700 -0.092 0.000 2.399 67 S HA -0.127 4.303 4.470 -0.068 0.000 0.231 67 S C 1.921 176.287 174.600 -0.390 0.000 1.022 67 S CA 1.511 59.510 58.200 -0.335 0.000 0.983 67 S CB -1.591 61.528 63.200 -0.134 0.000 0.803 67 S HN 0.795 nan 8.310 nan 0.000 0.480 68 T N 2.763 117.297 114.554 -0.033 0.000 2.720 68 T HA -0.144 4.165 4.350 -0.068 0.000 0.268 68 T C 1.451 176.182 174.700 0.052 0.000 1.037 68 T CA 1.711 63.867 62.100 0.094 0.000 1.144 68 T CB -0.661 68.297 68.868 0.150 0.000 0.864 68 T HN 0.520 nan 8.240 nan 0.000 0.444 69 D N 0.716 121.133 120.400 0.028 0.000 2.123 69 D HA -0.079 4.520 4.640 -0.068 0.000 0.196 69 D C 2.250 178.622 176.300 0.121 0.000 0.992 69 D CA 1.012 55.139 54.000 0.211 0.000 0.833 69 D CB -0.159 40.783 40.800 0.237 0.000 0.954 69 D HN 0.255 nan 8.370 nan 0.000 0.455 70 V N 1.532 121.313 119.914 -0.222 0.000 2.358 70 V HA -0.196 3.883 4.120 -0.068 0.000 0.246 70 V C 2.254 178.370 176.094 0.038 0.000 1.047 70 V CA 1.447 63.610 62.300 -0.229 0.000 1.035 70 V CB -0.613 30.873 31.823 -0.561 0.000 0.658 70 V HN 0.204 nan 8.190 nan 0.000 0.452 71 H N -0.078 119.027 119.070 0.059 0.000 2.352 71 H HA -0.084 4.431 4.556 -0.069 0.000 0.299 71 H C 2.351 177.760 175.328 0.135 0.000 1.097 71 H CA 1.776 57.880 56.048 0.093 0.000 1.311 71 H CB -0.552 29.265 29.762 0.092 0.000 1.377 71 H HN 0.306 nan 8.280 nan 0.000 0.504 72 V N 0.853 120.949 119.914 0.303 0.000 2.453 72 V HA -0.184 3.895 4.120 -0.068 0.000 0.247 72 V C 2.293 178.613 176.094 0.377 0.000 1.048 72 V CA 1.362 63.825 62.300 0.271 0.000 1.049 72 V CB -0.767 31.127 31.823 0.119 0.000 0.672 72 V HN 0.224 nan 8.190 nan 0.000 0.457 73 F N 1.545 121.677 119.950 0.303 0.000 2.171 73 F HA -0.177 4.308 4.527 -0.071 0.000 0.300 73 F C 2.351 178.173 175.800 0.038 0.000 1.090 73 F CA 2.119 60.183 58.000 0.107 0.000 1.293 73 F CB -0.174 38.648 39.000 -0.298 0.000 1.013 73 F HN 0.227 nan 8.300 nan 0.000 0.486 74 E N 0.062 120.275 120.200 0.022 0.000 2.085 74 E HA -0.228 4.081 4.350 -0.068 0.000 0.194 74 E C 2.196 178.734 176.600 -0.104 0.000 0.994 74 E CA 2.179 58.536 56.400 -0.072 0.000 0.801 74 E CB -0.249 29.498 29.700 0.078 0.000 0.743 74 E HN 0.430 nan 8.360 nan 0.000 0.453 75 V N -2.198 117.707 119.914 -0.015 0.000 2.992 75 V HA 0.265 4.344 4.120 -0.068 0.000 0.250 75 V C 1.997 178.072 176.094 -0.032 0.000 1.090 75 V CA 1.058 63.351 62.300 -0.012 0.000 1.101 75 V CB 0.200 32.048 31.823 0.043 0.000 0.743 75 V HN 0.284 nan 8.190 nan 0.000 0.468 76 A N 0.671 123.486 122.820 -0.009 0.000 1.970 76 A HA 0.043 4.322 4.320 -0.068 0.000 0.216 76 A C 2.061 179.596 177.584 -0.081 0.000 1.170 76 A CA 1.729 53.779 52.037 0.021 0.000 0.645 76 A CB -0.539 18.578 19.000 0.195 0.000 0.816 76 A HN 0.617 nan 8.150 nan 0.000 0.447 77 L N 0.708 121.760 121.223 -0.285 0.000 1.994 77 L HA -0.038 4.261 4.340 -0.068 0.000 0.208 77 L C -0.797 175.960 176.870 -0.188 0.000 1.071 77 L CA 2.477 57.112 54.840 -0.342 0.000 0.745 77 L CB -1.318 40.292 42.059 -0.749 0.000 0.892 77 L HN 0.146 nan 8.230 nan 0.000 0.431 78 P HA -0.191 nan 4.420 nan 0.000 0.216 78 P C 2.167 179.423 177.300 -0.073 0.000 1.153 78 P CA 1.686 64.725 63.100 -0.101 0.000 0.858 78 P CB -0.104 31.546 31.700 -0.085 0.000 0.789 79 L N -1.345 119.836 121.223 -0.071 0.000 1.994 79 L HA -0.158 4.141 4.340 -0.068 0.000 0.208 79 L C 2.404 179.220 176.870 -0.091 0.000 1.071 79 L CA 1.350 56.151 54.840 -0.064 0.000 0.745 79 L CB -0.915 41.111 42.059 -0.055 0.000 0.892 79 L HN -0.056 nan 8.230 nan 0.000 0.431 80 I N 0.166 120.671 120.570 -0.108 0.000 2.315 80 I HA -0.267 3.863 4.170 -0.068 0.000 0.248 80 I C 2.547 178.629 176.117 -0.059 0.000 1.117 80 I CA 1.368 62.588 61.300 -0.134 0.000 1.404 80 I CB -0.874 37.064 38.000 -0.103 0.000 1.071 80 I HN 0.327 nan 8.210 nan 0.000 0.419 81 K N 0.946 121.321 120.400 -0.041 0.000 2.063 81 K HA -0.260 4.020 4.320 -0.068 0.000 0.208 81 K C 1.800 178.398 176.600 -0.004 0.000 1.048 81 K CA 2.112 58.393 56.287 -0.011 0.000 0.928 81 K CB -0.075 32.410 32.500 -0.025 0.000 0.713 81 K HN 0.129 nan 8.250 nan 0.000 0.442 82 D N 0.190 120.577 120.400 -0.021 0.000 2.117 82 D HA -0.112 4.487 4.640 -0.068 0.000 0.198 82 D C 1.900 178.197 176.300 -0.004 0.000 0.982 82 D CA 0.930 54.923 54.000 -0.012 0.000 0.828 82 D CB 0.069 40.858 40.800 -0.018 0.000 0.967 82 D HN 0.165 nan 8.370 nan 0.000 0.464 83 L N -0.382 120.830 121.223 -0.018 0.000 2.079 83 L HA -0.171 4.128 4.340 -0.068 0.000 0.210 83 L C 2.384 179.279 176.870 0.042 0.000 1.081 83 L CA 0.659 55.501 54.840 0.002 0.000 0.752 83 L CB -0.323 41.700 42.059 -0.060 0.000 0.896 83 L HN 0.075 nan 8.230 nan 0.000 0.433 84 V N -0.370 119.576 119.914 0.052 0.000 2.407 84 V HA -0.153 3.926 4.120 -0.068 0.000 0.245 84 V C 2.665 178.786 176.094 0.045 0.000 1.041 84 V CA 1.512 63.865 62.300 0.088 0.000 1.040 84 V CB -0.602 31.321 31.823 0.166 0.000 0.671 84 V HN 0.442 nan 8.190 nan 0.000 0.455 85 A N 0.587 123.427 122.820 0.033 0.000 1.972 85 A HA -0.171 4.108 4.320 -0.068 0.000 0.219 85 A C 2.364 179.953 177.584 0.009 0.000 1.169 85 A CA 2.099 54.147 52.037 0.019 0.000 0.635 85 A CB -0.473 18.536 19.000 0.014 0.000 0.810 85 A HN 0.676 nan 8.150 nan 0.000 0.446 86 S N -1.356 114.351 115.700 0.012 0.000 2.556 86 S HA 0.208 4.637 4.470 -0.068 0.000 0.216 86 S C 0.779 175.384 174.600 0.008 0.000 0.970 86 S CA 0.483 58.688 58.200 0.008 0.000 0.912 86 S CB -0.441 62.765 63.200 0.010 0.000 0.790 86 S HN 0.372 nan 8.310 nan 0.000 0.504 87 S N 1.376 117.081 115.700 0.007 0.000 2.549 87 S HA 0.313 4.742 4.470 -0.068 0.000 0.279 87 S C 0.790 175.381 174.600 -0.016 0.000 1.321 87 S CA -0.559 57.642 58.200 0.002 0.000 1.054 87 S CB 0.442 63.642 63.200 -0.001 0.000 0.899 87 S HN 0.269 nan 8.310 nan 0.000 0.497 88 K N 2.439 122.831 120.400 -0.013 0.000 2.404 88 K HA 0.209 4.488 4.320 -0.068 0.000 0.194 88 K C -0.328 176.254 176.600 -0.031 0.000 1.023 88 K CA 0.212 56.487 56.287 -0.020 0.000 1.094 88 K CB -0.065 32.429 32.500 -0.012 0.000 0.841 88 K HN 0.584 nan 8.250 nan 0.000 0.523 89 D N 0.259 120.635 120.400 -0.041 0.000 2.668 89 D HA 0.066 4.665 4.640 -0.068 0.000 0.247 89 D C 0.617 176.861 176.300 -0.092 0.000 1.268 89 D CA -0.134 53.832 54.000 -0.057 0.000 0.842 89 D CB 0.518 41.296 40.800 -0.036 0.000 1.399 89 D HN -0.329 nan 8.370 nan 0.000 0.530 90 V N 2.455 122.273 119.914 -0.160 0.000 2.759 90 V HA -0.147 3.932 4.120 -0.068 0.000 0.256 90 V C 2.471 178.296 176.094 -0.449 0.000 1.080 90 V CA 1.437 63.550 62.300 -0.311 0.000 1.101 90 V CB -0.243 31.333 31.823 -0.411 0.000 0.698 90 V HN 0.375 nan 8.190 nan 0.000 0.477 91 K N 0.334 120.569 120.400 -0.275 0.000 2.026 91 K HA -0.165 4.114 4.320 -0.068 0.000 0.208 91 K C 2.355 178.935 176.600 -0.035 0.000 1.048 91 K CA 1.821 58.018 56.287 -0.149 0.000 0.929 91 K CB -0.158 32.297 32.500 -0.074 0.000 0.713 91 K HN 0.499 nan 8.250 nan 0.000 0.439 92 S N 0.023 115.700 115.700 -0.039 0.000 2.368 92 S HA -0.120 4.309 4.470 -0.068 0.000 0.225 92 S C 1.914 176.524 174.600 0.016 0.000 1.030 92 S CA 1.745 59.938 58.200 -0.012 0.000 0.999 92 S CB -0.477 62.710 63.200 -0.022 0.000 0.844 92 S HN 0.401 nan 8.310 nan 0.000 0.459 93 T N 1.397 115.977 114.554 0.044 0.000 2.720 93 T HA -0.117 4.192 4.350 -0.068 0.000 0.268 93 T C 1.452 176.334 174.700 0.303 0.000 1.037 93 T CA 1.322 63.521 62.100 0.165 0.000 1.144 93 T CB -0.580 68.397 68.868 0.182 0.000 0.864 93 T HN 0.507 nan 8.240 nan 0.000 0.444 94 Y N 1.243 121.583 120.300 0.067 0.000 2.165 94 Y HA -0.207 4.288 4.550 -0.091 0.000 0.286 94 Y C 3.110 179.005 175.900 -0.008 0.000 1.155 94 Y CA 0.766 58.895 58.100 0.049 0.000 1.164 94 Y CB -0.423 38.052 38.460 0.026 0.000 0.978 94 Y HN 0.220 nan 8.280 nan 0.000 0.513 95 T N -1.000 113.628 114.554 0.123 0.000 2.737 95 T HA -0.157 4.152 4.350 -0.068 0.000 0.265 95 T C 1.794 176.438 174.700 -0.093 0.000 1.038 95 T CA 1.835 63.932 62.100 -0.004 0.000 1.144 95 T CB -0.520 68.343 68.868 -0.009 0.000 0.866 95 T HN 0.341 nan 8.240 nan 0.000 0.434 96 T N 0.809 115.277 114.554 -0.144 0.000 2.720 96 T HA -0.108 4.202 4.350 -0.068 0.000 0.268 96 T C 0.757 175.169 174.700 -0.481 0.000 1.037 96 T CA 1.258 63.138 62.100 -0.367 0.000 1.144 96 T CB -0.361 68.172 68.868 -0.557 0.000 0.864 96 T HN 0.545 nan 8.240 nan 0.000 0.444 97 Y N 0.261 120.566 120.300 0.008 0.000 2.774 97 Y HA 0.430 4.988 4.550 0.014 0.000 0.305 97 Y C 1.749 177.605 175.900 -0.074 0.000 1.067 97 Y CA -0.844 57.255 58.100 -0.001 0.000 1.304 97 Y CB 0.042 38.530 38.460 0.046 0.000 1.209 97 Y HN -0.034 nan 8.280 nan 0.000 0.543 98 R N -0.047 120.375 120.500 -0.130 0.000 2.091 98 R HA -0.172 4.127 4.340 -0.068 0.000 0.238 98 R C 1.369 177.517 176.300 -0.254 0.000 1.136 98 R CA 1.884 57.823 56.100 -0.270 0.000 0.959 98 R CB -0.035 29.984 30.300 -0.468 0.000 0.856 98 R HN 0.459 nan 8.270 nan 0.000 0.437 99 H N -0.333 118.764 119.070 0.046 0.000 2.448 99 H HA 0.017 4.540 4.556 -0.055 0.000 0.292 99 H C 2.205 177.569 175.328 0.060 0.000 1.035 99 H CA 1.252 57.312 56.048 0.020 0.000 1.349 99 H CB -0.015 29.733 29.762 -0.023 0.000 1.425 99 H HN 0.267 nan 8.280 nan 0.000 0.539 100 I N 0.868 121.546 120.570 0.180 0.000 2.226 100 I HA -0.235 3.894 4.170 -0.068 0.000 0.245 100 I C 2.327 178.627 176.117 0.305 0.000 1.100 100 I CA 0.940 62.379 61.300 0.230 0.000 1.374 100 I CB -0.281 37.834 38.000 0.192 0.000 1.057 100 I HN 0.088 nan 8.210 nan 0.000 0.413 101 L N 0.433 121.752 121.223 0.160 0.000 2.083 101 L HA -0.193 4.106 4.340 -0.068 0.000 0.209 101 L C 2.819 179.733 176.870 0.074 0.000 1.083 101 L CA 1.185 56.068 54.840 0.072 0.000 0.752 101 L CB -0.578 41.435 42.059 -0.077 0.000 0.899 101 L HN 0.248 nan 8.230 nan 0.000 0.433 102 R N -0.283 120.269 120.500 0.087 0.000 2.083 102 R HA -0.261 4.038 4.340 -0.068 0.000 0.237 102 R C 2.291 178.682 176.300 0.151 0.000 1.137 102 R CA 2.234 58.386 56.100 0.086 0.000 0.951 102 R CB -0.566 29.779 30.300 0.075 0.000 0.851 102 R HN 0.425 nan 8.270 nan 0.000 0.434 103 W N 1.282 122.573 121.300 -0.016 0.000 2.355 103 W HA -0.112 4.505 4.660 -0.071 0.000 0.309 103 W C 1.793 178.365 176.519 0.087 0.000 1.206 103 W CA 1.424 58.764 57.345 -0.008 0.000 1.284 103 W CB -0.378 29.060 29.460 -0.036 0.000 1.145 103 W HN 0.041 nan 8.180 nan 0.000 0.502 104 I N 0.753 121.412 120.570 0.149 0.000 2.151 104 I HA -0.362 3.767 4.170 -0.068 0.000 0.243 104 I C 2.297 178.399 176.117 -0.026 0.000 1.080 104 I CA 2.175 63.499 61.300 0.040 0.000 1.339 104 I CB -0.737 37.384 38.000 0.202 0.000 1.039 104 I HN 0.022 nan 8.210 nan 0.000 0.409 105 D N 0.132 120.542 120.400 0.017 0.000 2.104 105 D HA -0.294 4.305 4.640 -0.068 0.000 0.194 105 D C 2.098 178.376 176.300 -0.036 0.000 0.994 105 D CA 1.619 55.618 54.000 -0.003 0.000 0.830 105 D CB -0.277 40.532 40.800 0.015 0.000 0.959 105 D HN 0.396 nan 8.370 nan 0.000 0.452 106 Y N 0.247 120.468 120.300 -0.131 0.000 2.097 106 Y HA -0.203 4.306 4.550 -0.070 0.000 0.282 106 Y C 2.235 177.985 175.900 -0.250 0.000 1.152 106 Y CA 1.895 59.914 58.100 -0.134 0.000 1.136 106 Y CB -0.261 38.156 38.460 -0.071 0.000 0.975 106 Y HN -0.051 nan 8.280 nan 0.000 0.498 107 M N 0.675 120.025 119.600 -0.416 0.000 2.175 107 M HA -0.221 4.218 4.480 -0.068 0.000 0.264 107 M C 2.230 178.031 176.300 -0.833 0.000 1.063 107 M CA 2.079 56.867 55.300 -0.853 0.000 1.119 107 M CB -1.341 30.287 32.600 -1.621 0.000 1.377 107 M HN 0.623 nan 8.290 nan 0.000 0.415 108 Q N -0.513 118.980 119.800 -0.511 0.000 2.230 108 Q HA -0.124 4.176 4.340 -0.068 0.000 0.202 108 Q C 1.381 177.278 176.000 -0.171 0.000 0.963 108 Q CA 1.210 56.920 55.803 -0.154 0.000 0.866 108 Q CB -0.347 28.449 28.738 0.098 0.000 0.931 108 Q HN 0.383 nan 8.270 nan 0.000 0.452 109 N N 1.168 119.728 118.700 -0.233 0.000 2.171 109 N HA -0.103 4.596 4.740 -0.068 0.000 0.184 109 N C 1.753 177.093 175.510 -0.283 0.000 1.021 109 N CA 0.953 53.870 53.050 -0.221 0.000 0.854 109 N CB -0.303 38.057 38.487 -0.211 0.000 0.994 109 N HN 0.228 nan 8.380 nan 0.000 0.426 110 L N 0.878 121.828 121.223 -0.454 0.000 2.017 110 L HA -0.011 4.288 4.340 -0.068 0.000 0.208 110 L C 1.510 178.242 176.870 -0.231 0.000 1.073 110 L CA 1.490 56.087 54.840 -0.406 0.000 0.745 110 L CB -0.293 41.428 42.059 -0.563 0.000 0.894 110 L HN 0.106 nan 8.230 nan 0.000 0.432 111 L N -0.585 120.502 121.223 -0.226 0.000 2.611 111 L HA 0.114 4.413 4.340 -0.068 0.000 0.229 111 L C 0.304 177.134 176.870 -0.067 0.000 1.137 111 L CA -0.063 54.710 54.840 -0.112 0.000 0.901 111 L CB -0.574 41.424 42.059 -0.101 0.000 1.098 111 L HN 0.269 nan 8.230 nan 0.000 0.456 112 E N -0.061 120.085 120.200 -0.089 0.000 2.228 112 E HA -0.187 4.122 4.350 -0.068 0.000 0.213 112 E C -0.182 176.406 176.600 -0.020 0.000 1.282 112 E CA -0.118 56.249 56.400 -0.055 0.000 0.707 112 E CB -1.213 28.459 29.700 -0.047 0.000 1.150 112 E HN 0.135 nan 8.360 nan 0.000 0.362 113 V N 1.746 121.659 119.914 -0.003 0.000 2.740 113 V HA 0.034 4.113 4.120 -0.068 0.000 0.303 113 V C 1.099 177.201 176.094 0.014 0.000 1.054 113 V CA 0.566 62.885 62.300 0.032 0.000 1.106 113 V CB 1.509 33.388 31.823 0.092 0.000 0.957 113 V HN 0.520 nan 8.190 nan 0.000 0.486 114 S N 3.740 119.447 115.700 0.012 0.000 2.576 114 S HA 0.055 4.484 4.470 -0.068 0.000 0.272 114 S C 1.279 175.882 174.600 0.005 0.000 1.352 114 S CA 0.208 58.411 58.200 0.005 0.000 1.021 114 S CB 1.014 64.216 63.200 0.004 0.000 0.887 114 S HN 0.684 nan 8.310 nan 0.000 0.542 115 S N 1.191 116.893 115.700 0.003 0.000 2.423 115 S HA -0.070 4.359 4.470 -0.068 0.000 0.231 115 S C 2.012 176.615 174.600 0.004 0.000 1.014 115 S CA 1.423 59.626 58.200 0.004 0.000 0.965 115 S CB -0.857 62.345 63.200 0.003 0.000 0.785 115 S HN 0.962 nan 8.310 nan 0.000 0.495 116 T N -0.163 114.392 114.554 0.002 0.000 2.904 116 T HA -0.000 4.309 4.350 -0.068 0.000 0.267 116 T C 0.982 175.680 174.700 -0.002 0.000 1.059 116 T CA 1.105 63.205 62.100 0.001 0.000 1.137 116 T CB -0.237 68.631 68.868 -0.001 0.000 0.879 116 T HN 0.192 nan 8.240 nan 0.000 0.467 117 D N 1.386 121.784 120.400 -0.003 0.000 2.366 117 D HA 0.140 4.740 4.640 -0.068 0.000 0.205 117 D C 0.959 177.251 176.300 -0.013 0.000 1.022 117 D CA 0.337 54.329 54.000 -0.013 0.000 0.868 117 D CB 0.066 40.857 40.800 -0.014 0.000 0.953 117 D HN 0.680 nan 8.370 nan 0.000 0.514 118 K N 0.375 120.777 120.400 0.004 0.000 2.118 118 K HA 0.258 4.537 4.320 -0.068 0.000 0.240 118 K C -0.230 176.378 176.600 0.013 0.000 1.035 118 K CA -0.718 55.579 56.287 0.017 0.000 0.899 118 K CB 0.933 33.448 32.500 0.025 0.000 1.085 118 K HN -0.151 nan 8.250 nan 0.000 0.498 119 L N 1.913 123.150 121.223 0.023 0.000 2.259 119 L HA 0.259 4.558 4.340 -0.068 0.000 0.288 119 L C -0.469 176.422 176.870 0.035 0.000 1.051 119 L CA 0.485 55.342 54.840 0.028 0.000 0.824 119 L CB 0.074 42.150 42.059 0.029 0.000 1.206 119 L HN 0.895 nan 8.230 nan 0.000 0.429 120 E N 4.949 125.175 120.200 0.043 0.000 2.498 120 E HA 0.175 4.484 4.350 -0.068 0.000 0.252 120 E C -0.443 176.201 176.600 0.074 0.000 1.025 120 E CA 0.247 56.677 56.400 0.050 0.000 0.938 120 E CB -0.021 29.708 29.700 0.050 0.000 0.947 120 E HN 0.630 nan 8.360 nan 0.000 0.478 121 I N 2.922 123.520 120.570 0.048 0.000 2.676 121 I HA 0.507 4.636 4.170 -0.068 0.000 0.309 121 I C 0.021 176.174 176.117 0.061 0.000 0.990 121 I CA -0.316 60.998 61.300 0.022 0.000 1.168 121 I CB 2.168 40.157 38.000 -0.020 0.000 1.343 121 I HN 0.660 nan 8.210 nan 0.000 0.482 122 N N 0.000 118.733 118.700 0.055 0.000 1.763 122 N HA 0.000 4.699 4.740 -0.068 0.000 0.220 122 N CA 0.000 53.114 53.050 0.106 0.000 0.885 122 N CB 0.000 38.638 38.487 0.252 0.000 1.341 122 N HN 0.000 nan 8.380 nan 0.000 0.667