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 1n54_1_B DATA FIRST_RESID 6 DATA SEQUENCE LKALRSDSYV ELSQYRDQHF RGDNEEQEKL LKKSCTLYVG NLSFYTTEEQ DATA SEQUENCE IYELFSKSGD IKKIIMGLDK MKKTACGFCF VEYYSRADAE NAMRYINGTR DATA SEQUENCE LDDRIIRTDW DAGFKEGRQY G 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.871 176.870 0.002 0.000 1.165 6 L CA 0.000 54.842 54.840 0.004 0.000 0.813 6 L CB 0.000 42.061 42.059 0.003 0.000 0.961 7 K N -0.570 119.832 120.400 0.004 0.000 2.041 7 K HA 0.674 4.992 4.320 -0.003 0.000 0.277 7 K C 0.430 177.031 176.600 0.003 0.000 0.965 7 K CA -0.081 56.207 56.287 0.002 0.000 1.138 7 K CB 0.399 32.901 32.500 0.003 0.000 3.194 7 K HN -0.121 nan 8.250 nan 0.000 1.085 8 A N 0.901 123.723 122.820 0.003 0.000 2.415 8 A HA 0.236 4.554 4.320 -0.003 0.000 0.248 8 A C 1.061 178.650 177.584 0.009 0.000 1.299 8 A CA -0.011 52.028 52.037 0.003 0.000 0.899 8 A CB -0.723 18.277 19.000 0.000 0.000 0.997 8 A HN 0.394 nan 8.150 nan 0.000 0.506 9 L N -1.913 119.317 121.223 0.012 0.000 2.693 9 L HA 0.321 4.659 4.340 -0.003 0.000 0.235 9 L C 2.023 178.906 176.870 0.022 0.000 1.127 9 L CA -0.033 54.819 54.840 0.019 0.000 0.914 9 L CB -0.071 41.999 42.059 0.018 0.000 1.193 9 L HN 0.339 nan 8.230 nan 0.000 0.502 10 R N 0.438 120.948 120.500 0.017 0.000 2.210 10 R HA 0.078 4.416 4.340 -0.003 0.000 0.203 10 R C 1.169 177.481 176.300 0.021 0.000 1.010 10 R CA 0.040 56.151 56.100 0.017 0.000 1.008 10 R CB 0.313 30.619 30.300 0.010 0.000 0.923 10 R HN 0.245 nan 8.270 nan 0.000 0.469 11 S N 0.778 116.490 115.700 0.019 0.000 2.561 11 S HA -0.129 4.339 4.470 -0.003 0.000 0.294 11 S C -0.092 174.530 174.600 0.037 0.000 1.294 11 S CA 0.387 58.599 58.200 0.020 0.000 1.055 11 S CB 0.488 63.696 63.200 0.013 0.000 0.819 11 S HN 0.267 nan 8.310 nan 0.000 0.503 12 D N 2.595 123.019 120.400 0.039 0.000 2.879 12 D HA 0.218 4.856 4.640 -0.003 0.000 0.351 12 D C 1.021 177.359 176.300 0.063 0.000 1.239 12 D CA -0.097 53.942 54.000 0.066 0.000 0.771 12 D CB 0.307 41.148 40.800 0.068 0.000 1.176 12 D HN 0.510 nan 8.370 nan 0.000 0.496 13 S N 0.102 115.813 115.700 0.019 0.000 2.400 13 S HA -0.263 4.206 4.470 -0.003 0.000 0.234 13 S C 1.545 176.079 174.600 -0.111 0.000 1.049 13 S CA 1.363 59.520 58.200 -0.072 0.000 1.039 13 S CB -0.165 62.933 63.200 -0.171 0.000 0.856 13 S HN 0.524 nan 8.310 nan 0.000 0.465 14 Y N -0.329 119.976 120.300 0.009 0.000 2.395 14 Y HA 0.168 4.716 4.550 -0.003 0.000 0.293 14 Y C 2.334 178.244 175.900 0.017 0.000 1.123 14 Y CA 0.898 58.991 58.100 -0.012 0.000 1.227 14 Y CB 0.119 38.538 38.460 -0.068 0.000 1.012 14 Y HN 0.237 nan 8.280 nan 0.000 0.552 15 V N -0.271 119.765 119.914 0.203 0.000 3.621 15 V HA 0.059 4.177 4.120 -0.003 0.000 0.285 15 V C 0.321 176.610 176.094 0.326 0.000 1.346 15 V CA 0.139 62.621 62.300 0.304 0.000 1.104 15 V CB -0.175 31.808 31.823 0.266 0.000 0.913 15 V HN 0.076 nan 8.190 nan 0.000 0.432 16 E N 0.763 121.071 120.200 0.181 0.000 2.558 16 E HA -0.040 4.308 4.350 -0.003 0.000 0.255 16 E C 0.010 176.721 176.600 0.185 0.000 0.968 16 E CA 0.377 56.854 56.400 0.127 0.000 0.939 16 E CB 1.028 30.765 29.700 0.061 0.000 0.921 16 E HN 0.320 nan 8.360 nan 0.000 0.477 17 L N 3.681 124.976 121.223 0.120 0.000 2.865 17 L HA 0.087 4.426 4.340 -0.003 0.000 0.233 17 L C 0.816 177.756 176.870 0.116 0.000 1.320 17 L CA 0.316 55.224 54.840 0.113 0.000 1.225 17 L CB -0.059 41.933 42.059 -0.112 0.000 1.542 17 L HN 0.382 nan 8.230 nan 0.000 0.432 18 S N -0.635 115.158 115.700 0.155 0.000 2.364 18 S HA 0.035 4.503 4.470 -0.003 0.000 0.274 18 S C 0.575 175.268 174.600 0.155 0.000 1.016 18 S CA -0.120 58.178 58.200 0.163 0.000 1.332 18 S CB 0.113 63.461 63.200 0.247 0.000 1.056 18 S HN 0.571 nan 8.310 nan 0.000 0.525 19 Q N 0.721 120.611 119.800 0.150 0.000 2.411 19 Q HA -0.229 4.109 4.340 -0.003 0.000 0.305 19 Q C -1.139 174.939 176.000 0.130 0.000 1.273 19 Q CA 0.556 56.429 55.803 0.117 0.000 0.895 19 Q CB -1.733 27.058 28.738 0.089 0.000 1.198 19 Q HN 0.714 nan 8.270 nan 0.000 0.470 20 Y N 0.944 121.255 120.300 0.018 0.000 2.499 20 Y HA -0.231 4.317 4.550 -0.003 0.000 0.414 20 Y C 0.768 176.672 175.900 0.006 0.000 1.370 20 Y CA 1.094 59.201 58.100 0.011 0.000 1.908 20 Y CB -0.189 38.274 38.460 0.004 0.000 1.415 20 Y HN 0.064 nan 8.280 nan 0.000 0.382 21 R N 2.990 123.439 120.500 -0.085 0.000 2.242 21 R HA 0.009 4.347 4.340 -0.003 0.000 0.334 21 R C -0.151 176.063 176.300 -0.144 0.000 1.071 21 R CA -0.101 55.955 56.100 -0.073 0.000 0.922 21 R CB 0.199 30.465 30.300 -0.056 0.000 1.023 21 R HN 0.546 nan 8.270 nan 0.000 0.458 22 D N 3.413 123.762 120.400 -0.085 0.000 2.662 22 D HA -0.009 4.629 4.640 -0.003 0.000 0.228 22 D C 0.093 176.320 176.300 -0.121 0.000 1.093 22 D CA 0.595 54.536 54.000 -0.098 0.000 1.075 22 D CB 0.572 41.354 40.800 -0.030 0.000 1.122 22 D HN 0.273 nan 8.370 nan 0.000 0.475 23 Q N -0.224 119.493 119.800 -0.138 0.000 2.528 23 Q HA 0.193 4.531 4.340 -0.003 0.000 0.289 23 Q C 0.659 176.602 176.000 -0.097 0.000 1.091 23 Q CA -0.692 55.039 55.803 -0.121 0.000 0.797 23 Q CB 1.555 30.257 28.738 -0.059 0.000 1.466 23 Q HN 0.164 nan 8.270 nan 0.000 0.436 24 H N 0.518 119.626 119.070 0.063 0.000 2.576 24 H HA 0.144 4.698 4.556 -0.003 0.000 0.311 24 H C -0.061 175.423 175.328 0.261 0.000 1.037 24 H CA 1.454 57.607 56.048 0.174 0.000 1.272 24 H CB -0.178 29.773 29.762 0.315 0.000 1.497 24 H HN 0.576 nan 8.280 nan 0.000 0.642 25 F N 0.063 120.084 119.950 0.120 0.000 2.500 25 F HA 0.523 5.048 4.527 -0.003 0.000 0.349 25 F C 0.007 175.815 175.800 0.014 0.000 1.127 25 F CA -0.973 57.050 58.000 0.040 0.000 0.998 25 F CB 0.979 39.989 39.000 0.017 0.000 1.237 25 F HN 0.135 nan 8.300 nan 0.000 0.439 26 R N 2.135 122.659 120.500 0.040 0.000 2.481 26 R HA 0.563 4.901 4.340 -0.003 0.000 0.396 26 R C -0.459 175.847 176.300 0.010 0.000 0.950 26 R CA -0.624 55.462 56.100 -0.023 0.000 1.095 26 R CB 0.730 30.985 30.300 -0.075 0.000 1.472 26 R HN 1.143 nan 8.270 nan 0.000 0.628 27 G N 1.640 110.465 108.800 0.042 0.000 2.733 27 G HA2 -0.025 3.933 3.960 -0.003 0.000 0.223 27 G HA3 -0.025 3.933 3.960 -0.003 0.000 0.223 27 G C -0.640 174.280 174.900 0.033 0.000 3.546 27 G CA -0.002 45.116 45.100 0.030 0.000 0.654 27 G HN 0.291 nan 8.290 nan 0.000 0.432 28 D N -0.365 120.064 120.400 0.047 0.000 2.531 28 D HA 0.052 4.690 4.640 -0.003 0.000 0.263 28 D C 0.263 176.580 176.300 0.029 0.000 1.057 28 D CA -0.145 53.879 54.000 0.040 0.000 0.909 28 D CB 0.515 41.348 40.800 0.056 0.000 1.236 28 D HN 0.274 nan 8.370 nan 0.000 0.494 29 N N 1.035 119.751 118.700 0.027 0.000 2.456 29 N HA 0.089 4.827 4.740 -0.003 0.000 0.296 29 N C 0.030 175.549 175.510 0.014 0.000 1.102 29 N CA -0.098 52.963 53.050 0.018 0.000 0.924 29 N CB 2.123 40.618 38.487 0.014 0.000 1.186 29 N HN 0.024 nan 8.380 nan 0.000 0.492 30 E N 0.883 121.089 120.200 0.010 0.000 2.512 30 E HA -0.097 4.251 4.350 -0.003 0.000 0.195 30 E C 0.460 177.060 176.600 0.000 0.000 1.083 30 E CA 0.210 56.612 56.400 0.004 0.000 0.873 30 E CB 0.276 29.977 29.700 0.002 0.000 0.897 30 E HN 0.602 nan 8.360 nan 0.000 0.514 31 E N 0.979 121.180 120.200 0.002 0.000 2.268 31 E HA -0.213 4.135 4.350 -0.003 0.000 0.195 31 E C 1.865 178.465 176.600 -0.001 0.000 0.995 31 E CA 1.212 57.611 56.400 -0.000 0.000 0.836 31 E CB 0.255 29.956 29.700 0.001 0.000 0.763 31 E HN 0.395 nan 8.360 nan 0.000 0.491 32 Q N -0.435 119.366 119.800 0.002 0.000 2.514 32 Q HA -0.016 4.322 4.340 -0.003 0.000 0.191 32 Q C 1.914 177.914 176.000 -0.001 0.000 0.968 32 Q CA 0.685 56.490 55.803 0.002 0.000 0.852 32 Q CB -0.547 28.196 28.738 0.008 0.000 1.051 32 Q HN 0.002 nan 8.270 nan 0.000 0.604 33 E N 2.075 122.276 120.200 0.002 0.000 2.348 33 E HA -0.438 3.910 4.350 -0.003 0.000 0.234 33 E C 1.816 178.399 176.600 -0.028 0.000 1.110 33 E CA 2.787 59.182 56.400 -0.007 0.000 0.987 33 E CB -0.560 29.141 29.700 0.002 0.000 0.834 33 E HN 0.549 nan 8.360 nan 0.000 0.468 34 K N 0.237 120.623 120.400 -0.022 0.000 2.089 34 K HA -0.225 4.094 4.320 -0.003 0.000 0.210 34 K C 2.262 178.838 176.600 -0.041 0.000 1.048 34 K CA 2.201 58.470 56.287 -0.030 0.000 0.926 34 K CB -0.404 32.085 32.500 -0.018 0.000 0.714 34 K HN 0.432 nan 8.250 nan 0.000 0.448 35 L N 0.776 121.983 121.223 -0.028 0.000 2.179 35 L HA -0.084 4.254 4.340 -0.003 0.000 0.208 35 L C 2.577 179.424 176.870 -0.039 0.000 1.096 35 L CA 0.399 55.226 54.840 -0.021 0.000 0.779 35 L CB -0.388 41.671 42.059 0.001 0.000 0.922 35 L HN 0.207 nan 8.230 nan 0.000 0.443 36 L N 0.292 121.486 121.223 -0.047 0.000 1.956 36 L HA -0.263 4.075 4.340 -0.003 0.000 0.216 36 L C 2.417 179.112 176.870 -0.293 0.000 1.073 36 L CA 1.726 56.516 54.840 -0.084 0.000 0.762 36 L CB -0.368 41.659 42.059 -0.054 0.000 0.889 36 L HN 0.226 nan 8.230 nan 0.000 0.433 37 K N -0.477 119.745 120.400 -0.298 0.000 2.574 37 K HA -0.149 4.169 4.320 -0.003 0.000 0.193 37 K C 1.342 177.749 176.600 -0.321 0.000 1.035 37 K CA 0.605 56.650 56.287 -0.403 0.000 0.982 37 K CB 0.087 32.438 32.500 -0.248 0.000 0.795 37 K HN 0.142 nan 8.250 nan 0.000 0.491 38 K N 0.335 120.607 120.400 -0.214 0.000 2.506 38 K HA 0.098 4.416 4.320 -0.003 0.000 0.204 38 K C -0.340 176.219 176.600 -0.067 0.000 1.045 38 K CA -0.122 56.093 56.287 -0.120 0.000 1.074 38 K CB 0.889 33.350 32.500 -0.065 0.000 0.842 38 K HN -0.101 nan 8.250 nan 0.000 0.514 39 S N -0.880 114.762 115.700 -0.098 0.000 2.646 39 S HA 0.234 4.702 4.470 -0.003 0.000 0.276 39 S C 0.484 175.227 174.600 0.238 0.000 1.222 39 S CA -0.698 57.549 58.200 0.078 0.000 1.014 39 S CB 1.277 64.577 63.200 0.166 0.000 0.991 39 S HN 0.372 nan 8.310 nan 0.000 0.533 40 C N 1.608 121.085 119.300 0.295 0.000 3.525 40 C HA 0.424 4.882 4.460 -0.003 0.000 0.289 40 C C 0.663 175.868 174.990 0.358 0.000 1.496 40 C CA -0.414 58.823 59.018 0.364 0.000 1.804 40 C CB -0.673 27.211 27.740 0.239 0.000 2.708 40 C HN 0.841 nan 8.230 nan 0.000 0.642 41 T N 1.953 116.707 114.554 0.334 0.000 2.770 41 T HA 0.665 5.013 4.350 -0.003 0.000 0.283 41 T C -0.783 174.090 174.700 0.287 0.000 0.988 41 T CA -0.034 62.214 62.100 0.247 0.000 0.957 41 T CB 0.177 69.173 68.868 0.213 0.000 0.930 41 T HN 0.219 nan 8.240 nan 0.000 0.443 42 L N 4.696 126.013 121.223 0.157 0.000 2.322 42 L HA 0.500 4.838 4.340 -0.003 0.000 0.279 42 L C -0.660 176.227 176.870 0.028 0.000 1.036 42 L CA -1.276 53.597 54.840 0.056 0.000 0.807 42 L CB 1.207 43.232 42.059 -0.057 0.000 1.226 42 L HN 0.621 nan 8.230 nan 0.000 0.433 43 Y N 3.314 123.512 120.300 -0.170 0.000 2.425 43 Y HA 0.436 4.984 4.550 -0.004 0.000 0.347 43 Y C -0.589 175.109 175.900 -0.337 0.000 0.976 43 Y CA -0.951 56.877 58.100 -0.454 0.000 1.190 43 Y CB 0.798 38.995 38.460 -0.440 0.000 1.136 43 Y HN 0.191 nan 8.280 nan 0.000 0.517 44 V N 6.908 126.429 119.914 -0.655 0.000 2.370 44 V HA 0.699 4.817 4.120 -0.003 0.000 0.279 44 V C 0.561 176.236 176.094 -0.699 0.000 1.029 44 V CA -0.268 61.721 62.300 -0.520 0.000 0.870 44 V CB 0.809 32.447 31.823 -0.308 0.000 0.984 44 V HN 0.985 nan 8.190 nan 0.000 0.451 45 G N 2.387 110.814 108.800 -0.622 0.000 2.498 45 G HA2 0.537 4.495 3.960 -0.003 0.000 0.312 45 G HA3 0.537 4.495 3.960 -0.003 0.000 0.312 45 G C -0.049 174.766 174.900 -0.141 0.000 1.230 45 G CA -0.723 44.121 45.100 -0.427 0.000 0.968 45 G HN 0.879 nan 8.290 nan 0.000 0.481 46 N N -0.961 117.727 118.700 -0.020 0.000 2.814 46 N HA -0.150 4.588 4.740 -0.003 0.000 0.247 46 N C -0.080 175.449 175.510 0.031 0.000 1.089 46 N CA -0.263 52.803 53.050 0.027 0.000 0.682 46 N CB -0.948 37.545 38.487 0.009 0.000 0.970 46 N HN 0.432 nan 8.380 nan 0.000 0.554 47 L N 0.050 121.293 121.223 0.033 0.000 2.454 47 L HA 0.382 4.720 4.340 -0.003 0.000 0.256 47 L C 1.226 178.149 176.870 0.089 0.000 1.136 47 L CA -0.541 54.318 54.840 0.032 0.000 0.804 47 L CB 1.184 43.234 42.059 -0.015 0.000 1.181 47 L HN 0.118 nan 8.230 nan 0.000 0.469 48 S N -0.567 115.190 115.700 0.095 0.000 2.548 48 S HA 0.154 4.622 4.470 -0.003 0.000 0.277 48 S C 0.937 175.649 174.600 0.187 0.000 1.315 48 S CA -0.442 57.852 58.200 0.157 0.000 1.050 48 S CB 0.259 63.548 63.200 0.148 0.000 0.918 48 S HN 0.393 nan 8.310 nan 0.000 0.497 49 F N 3.436 123.330 119.950 -0.093 0.000 2.287 49 F HA -0.028 4.497 4.527 -0.003 0.000 0.301 49 F C 0.763 176.227 175.800 -0.560 0.000 1.069 49 F CA 1.082 58.881 58.000 -0.335 0.000 1.372 49 F CB -0.441 38.309 39.000 -0.417 0.000 1.056 49 F HN 0.681 nan 8.300 nan 0.000 0.523 50 Y N -1.452 118.929 120.300 0.136 0.000 2.720 50 Y HA 0.239 4.787 4.550 -0.003 0.000 0.268 50 Y C 0.689 176.606 175.900 0.029 0.000 1.142 50 Y CA -0.659 57.477 58.100 0.060 0.000 1.193 50 Y CB -0.469 38.027 38.460 0.060 0.000 1.176 50 Y HN -0.355 nan 8.280 nan 0.000 0.542 51 T N 1.303 115.906 114.554 0.081 0.000 2.832 51 T HA 0.249 4.597 4.350 -0.003 0.000 0.296 51 T C 0.653 175.362 174.700 0.014 0.000 0.968 51 T CA -0.283 61.849 62.100 0.053 0.000 1.107 51 T CB 0.755 69.641 68.868 0.029 0.000 0.916 51 T HN 0.380 nan 8.240 nan 0.000 0.517 52 T N 0.125 114.696 114.554 0.028 0.000 2.927 52 T HA 0.353 4.701 4.350 -0.003 0.000 0.281 52 T C 1.267 175.976 174.700 0.014 0.000 0.998 52 T CA -0.862 61.246 62.100 0.013 0.000 1.019 52 T CB 1.437 70.319 68.868 0.023 0.000 1.061 52 T HN 0.656 nan 8.240 nan 0.000 0.518 53 E N 0.367 120.574 120.200 0.012 0.000 2.051 53 E HA -0.215 4.133 4.350 -0.003 0.000 0.192 53 E C 1.682 178.359 176.600 0.129 0.000 0.991 53 E CA 1.558 57.992 56.400 0.057 0.000 0.799 53 E CB -0.143 29.578 29.700 0.035 0.000 0.748 53 E HN 0.796 nan 8.360 nan 0.000 0.449 54 E N 0.792 121.021 120.200 0.049 0.000 2.114 54 E HA -0.253 4.095 4.350 -0.003 0.000 0.199 54 E C 2.146 178.814 176.600 0.113 0.000 1.008 54 E CA 1.832 58.258 56.400 0.043 0.000 0.810 54 E CB -0.200 29.499 29.700 -0.001 0.000 0.739 54 E HN 0.420 nan 8.360 nan 0.000 0.456 55 Q N -0.075 119.778 119.800 0.088 0.000 2.016 55 Q HA -0.081 4.257 4.340 -0.003 0.000 0.200 55 Q C 2.400 178.472 176.000 0.120 0.000 0.978 55 Q CA 1.284 57.143 55.803 0.093 0.000 0.833 55 Q CB -0.248 28.532 28.738 0.070 0.000 0.895 55 Q HN 0.324 nan 8.270 nan 0.000 0.427 56 I N -0.038 120.584 120.570 0.086 0.000 2.194 56 I HA -0.333 3.835 4.170 -0.003 0.000 0.246 56 I C 2.038 178.197 176.117 0.070 0.000 1.093 56 I CA 1.434 62.754 61.300 0.033 0.000 1.355 56 I CB -0.441 37.459 38.000 -0.167 0.000 1.046 56 I HN 0.220 nan 8.210 nan 0.000 0.413 57 Y N 1.137 121.435 120.300 -0.005 0.000 2.069 57 Y HA -0.382 4.166 4.550 -0.004 0.000 0.278 57 Y C 2.733 178.687 175.900 0.090 0.000 1.175 57 Y CA 2.396 60.511 58.100 0.024 0.000 1.134 57 Y CB -0.339 38.125 38.460 0.007 0.000 0.965 57 Y HN 0.179 nan 8.280 nan 0.000 0.498 58 E N 0.043 120.380 120.200 0.229 0.000 2.038 58 E HA -0.265 4.083 4.350 -0.003 0.000 0.195 58 E C 2.050 178.743 176.600 0.154 0.000 1.000 58 E CA 1.551 58.051 56.400 0.167 0.000 0.803 58 E CB -0.560 29.214 29.700 0.123 0.000 0.750 58 E HN 0.348 nan 8.360 nan 0.000 0.448 59 L N -0.394 120.937 121.223 0.178 0.000 1.989 59 L HA -0.099 4.239 4.340 -0.003 0.000 0.211 59 L C 1.871 178.839 176.870 0.164 0.000 1.071 59 L CA 1.773 56.712 54.840 0.164 0.000 0.749 59 L CB -0.569 41.622 42.059 0.220 0.000 0.890 59 L HN 0.206 nan 8.230 nan 0.000 0.431 60 F N -0.832 119.124 119.950 0.011 0.000 2.771 60 F HA 0.024 4.550 4.527 -0.002 0.000 0.299 60 F C 2.316 178.200 175.800 0.140 0.000 1.177 60 F CA 0.660 58.693 58.000 0.055 0.000 1.450 60 F CB -0.699 38.252 39.000 -0.082 0.000 1.114 60 F HN 0.060 nan 8.300 nan 0.000 0.587 61 S N -0.908 114.933 115.700 0.235 0.000 2.524 61 S HA 0.003 4.471 4.470 -0.003 0.000 0.216 61 S C 1.767 176.458 174.600 0.151 0.000 0.987 61 S CA 0.110 58.434 58.200 0.206 0.000 0.909 61 S CB 0.020 63.321 63.200 0.168 0.000 0.781 61 S HN 0.307 nan 8.310 nan 0.000 0.521 62 K N 1.618 122.082 120.400 0.106 0.000 2.486 62 K HA 0.063 4.381 4.320 -0.003 0.000 0.194 62 K C 1.627 178.252 176.600 0.042 0.000 1.033 62 K CA 0.938 57.259 56.287 0.057 0.000 1.004 62 K CB 0.071 32.586 32.500 0.025 0.000 0.798 62 K HN 0.334 nan 8.250 nan 0.000 0.495 63 S N -0.532 115.201 115.700 0.055 0.000 2.578 63 S HA 0.300 4.768 4.470 -0.003 0.000 0.231 63 S C 0.334 174.907 174.600 -0.046 0.000 0.994 63 S CA -0.025 58.173 58.200 -0.004 0.000 0.956 63 S CB 0.720 63.876 63.200 -0.072 0.000 0.870 63 S HN 0.262 nan 8.310 nan 0.000 0.494 64 G N 0.587 109.431 108.800 0.072 0.000 2.402 64 G HA2 0.140 4.098 3.960 -0.003 0.000 0.666 64 G HA3 0.140 4.098 3.960 -0.003 0.000 0.666 64 G C -1.811 173.267 174.900 0.296 0.000 1.402 64 G CA -1.022 44.138 45.100 0.099 0.000 0.920 64 G HN 0.221 nan 8.290 nan 0.000 0.651 65 D N 0.206 120.766 120.400 0.266 0.000 2.487 65 D HA 0.352 4.990 4.640 -0.003 0.000 0.243 65 D C 1.140 177.736 176.300 0.492 0.000 1.154 65 D CA 0.795 54.985 54.000 0.318 0.000 0.876 65 D CB 0.525 41.449 40.800 0.207 0.000 1.161 65 D HN 0.536 nan 8.370 nan 0.000 0.478 66 I N 2.125 122.870 120.570 0.292 0.000 2.566 66 I HA 0.214 4.382 4.170 -0.003 0.000 0.303 66 I C 1.480 177.646 176.117 0.083 0.000 0.983 66 I CA -0.653 60.657 61.300 0.016 0.000 1.235 66 I CB 1.572 39.353 38.000 -0.364 0.000 1.386 66 I HN 0.341 nan 8.210 nan 0.000 0.494 67 K N 2.651 122.875 120.400 -0.292 0.000 2.214 67 K HA 0.243 4.561 4.320 -0.003 0.000 0.210 67 K C 0.306 176.816 176.600 -0.150 0.000 1.036 67 K CA 0.471 56.515 56.287 -0.405 0.000 0.958 67 K CB 0.555 32.542 32.500 -0.855 0.000 0.973 67 K HN 0.528 nan 8.250 nan 0.000 0.466 68 K N 0.766 121.030 120.400 -0.227 0.000 2.523 68 K HA 0.353 4.671 4.320 -0.003 0.000 0.257 68 K C -1.672 174.785 176.600 -0.239 0.000 0.932 68 K CA -0.518 55.679 56.287 -0.150 0.000 0.812 68 K CB 1.617 34.040 32.500 -0.127 0.000 1.326 68 K HN 0.057 nan 8.250 nan 0.000 0.433 69 I N 4.967 125.432 120.570 -0.175 0.000 2.362 69 I HA 0.307 4.475 4.170 -0.003 0.000 0.289 69 I C -0.652 175.361 176.117 -0.173 0.000 0.994 69 I CA -1.008 60.162 61.300 -0.217 0.000 1.158 69 I CB 1.437 39.311 38.000 -0.209 0.000 1.315 69 I HN 0.455 nan 8.210 nan 0.000 0.451 70 I N 7.082 127.516 120.570 -0.227 0.000 2.307 70 I HA 0.216 4.385 4.170 -0.003 0.000 0.287 70 I C 0.253 176.328 176.117 -0.071 0.000 1.054 70 I CA -0.199 60.946 61.300 -0.260 0.000 1.218 70 I CB 0.623 38.208 38.000 -0.693 0.000 1.398 70 I HN 0.403 nan 8.210 nan 0.000 0.475 71 M N 4.347 123.898 119.600 -0.082 0.000 2.269 71 M HA 0.145 4.623 4.480 -0.003 0.000 0.350 71 M C 0.925 177.176 176.300 -0.082 0.000 1.429 71 M CA 0.137 55.389 55.300 -0.079 0.000 1.063 71 M CB -0.058 32.476 32.600 -0.111 0.000 1.841 71 M HN 0.688 nan 8.290 nan 0.000 0.455 72 G N 4.966 113.679 108.800 -0.146 0.000 2.365 72 G HA2 0.445 4.403 3.960 -0.003 0.000 0.249 72 G HA3 0.445 4.403 3.960 -0.003 0.000 0.249 72 G C -0.266 174.330 174.900 -0.507 0.000 1.288 72 G CA -0.504 44.330 45.100 -0.443 0.000 0.887 72 G HN 0.693 nan 8.290 nan 0.000 0.524 73 L N 1.161 122.199 121.223 -0.307 0.000 2.271 73 L HA 0.471 4.809 4.340 -0.003 0.000 0.265 73 L C -0.571 176.269 176.870 -0.049 0.000 1.013 73 L CA -1.187 53.538 54.840 -0.190 0.000 0.820 73 L CB 2.100 44.113 42.059 -0.077 0.000 1.352 73 L HN 0.317 nan 8.230 nan 0.000 0.443 74 D N 0.303 120.707 120.400 0.008 0.000 2.274 74 D HA 0.107 4.745 4.640 -0.003 0.000 0.239 74 D C 0.555 176.954 176.300 0.164 0.000 1.104 74 D CA -0.125 53.909 54.000 0.057 0.000 0.840 74 D CB 1.626 42.407 40.800 -0.031 0.000 1.100 74 D HN 0.357 nan 8.370 nan 0.000 0.477 75 K N 3.170 123.680 120.400 0.183 0.000 2.442 75 K HA -0.125 4.193 4.320 -0.003 0.000 0.199 75 K C 1.020 177.599 176.600 -0.036 0.000 1.044 75 K CA 1.224 57.539 56.287 0.047 0.000 0.941 75 K CB 0.247 32.774 32.500 0.045 0.000 0.759 75 K HN 0.529 nan 8.250 nan 0.000 0.472 76 M N -1.505 118.099 119.600 0.006 0.000 3.160 76 M HA 0.051 4.529 4.480 -0.003 0.000 0.222 76 M C 1.946 178.243 176.300 -0.005 0.000 1.703 76 M CA 0.396 55.691 55.300 -0.009 0.000 1.354 76 M CB -0.003 32.600 32.600 0.004 0.000 1.115 76 M HN -0.182 nan 8.290 nan 0.000 0.594 77 K N 0.894 121.294 120.400 0.001 0.000 2.365 77 K HA -0.046 4.272 4.320 -0.003 0.000 0.199 77 K C -0.420 176.174 176.600 -0.010 0.000 1.045 77 K CA 0.640 56.924 56.287 -0.006 0.000 0.962 77 K CB 0.323 32.816 32.500 -0.012 0.000 0.759 77 K HN 0.013 nan 8.250 nan 0.000 0.469 78 K N 1.447 121.852 120.400 0.009 0.000 3.974 78 K HA -0.156 4.162 4.320 -0.003 0.000 0.280 78 K C -0.635 175.951 176.600 -0.024 0.000 0.949 78 K CA 1.440 57.747 56.287 0.034 0.000 0.817 78 K CB -2.610 29.916 32.500 0.043 0.000 1.535 78 K HN 0.653 nan 8.250 nan 0.000 0.444 79 T N -4.051 110.450 114.554 -0.089 0.000 2.661 79 T HA 0.650 4.998 4.350 -0.003 0.000 0.305 79 T C -0.536 173.982 174.700 -0.302 0.000 1.441 79 T CA -0.540 61.458 62.100 -0.170 0.000 0.999 79 T CB 1.299 70.063 68.868 -0.173 0.000 1.650 79 T HN 0.470 nan 8.240 nan 0.000 0.489 80 A N 0.209 122.790 122.820 -0.398 0.000 2.512 80 A HA 0.299 4.617 4.320 -0.003 0.000 0.278 80 A C 1.589 178.660 177.584 -0.854 0.000 1.128 80 A CA -0.049 51.654 52.037 -0.558 0.000 0.818 80 A CB -1.202 17.479 19.000 -0.532 0.000 1.044 80 A HN 1.031 nan 8.150 nan 0.000 0.526 81 C N 2.095 120.947 119.300 -0.747 0.000 2.514 81 C HA 0.431 4.889 4.460 -0.003 0.000 0.271 81 C C 1.783 176.429 174.990 -0.573 0.000 1.399 81 C CA 1.102 59.708 59.018 -0.687 0.000 1.765 81 C CB -1.309 26.103 27.740 -0.546 0.000 1.893 81 C HN 1.678 nan 8.230 nan 0.000 0.531 82 G N -0.275 108.186 108.800 -0.565 0.000 2.147 82 G HA2 0.002 3.960 3.960 -0.003 0.000 0.128 82 G HA3 0.002 3.960 3.960 -0.003 0.000 0.128 82 G C -0.222 174.646 174.900 -0.054 0.000 1.026 82 G CA 0.162 45.175 45.100 -0.146 0.000 0.693 82 G HN 0.915 nan 8.290 nan 0.000 0.499 83 F N -2.009 117.886 119.950 -0.091 0.000 3.306 83 F HA 0.840 5.365 4.527 -0.003 0.000 0.326 83 F C -0.100 175.612 175.800 -0.145 0.000 1.169 83 F CA -1.226 56.682 58.000 -0.153 0.000 0.883 83 F CB 0.563 39.481 39.000 -0.138 0.000 1.505 83 F HN 1.251 nan 8.300 nan 0.000 0.504 84 C N -0.620 118.916 119.300 0.393 0.000 2.959 84 C HA 0.707 5.165 4.460 -0.003 0.000 0.327 84 C C -2.393 172.551 174.990 -0.077 0.000 1.315 84 C CA -1.407 57.753 59.018 0.237 0.000 1.216 84 C CB 0.366 28.097 27.740 -0.015 0.000 1.343 84 C HN 1.015 nan 8.230 nan 0.000 0.454 85 F N 1.164 121.082 119.950 -0.054 0.000 2.507 85 F HA 0.714 5.239 4.527 -0.003 0.000 0.325 85 F C 0.150 175.787 175.800 -0.273 0.000 1.116 85 F CA -0.815 57.121 58.000 -0.107 0.000 0.930 85 F CB 2.242 41.184 39.000 -0.095 0.000 1.146 85 F HN 0.589 nan 8.300 nan 0.000 0.447 86 V N 2.439 122.258 119.914 -0.158 0.000 2.350 86 V HA 0.314 4.433 4.120 -0.003 0.000 0.285 86 V C -0.442 175.480 176.094 -0.287 0.000 1.014 86 V CA -0.845 61.232 62.300 -0.372 0.000 0.831 86 V CB 1.409 32.845 31.823 -0.645 0.000 1.000 86 V HN 0.762 nan 8.190 nan 0.000 0.433 87 E N 4.231 124.249 120.200 -0.302 0.000 2.113 87 E HA 0.439 4.787 4.350 -0.003 0.000 0.273 87 E C -1.392 175.021 176.600 -0.312 0.000 0.924 87 E CA -0.489 55.789 56.400 -0.205 0.000 0.764 87 E CB 0.933 30.545 29.700 -0.147 0.000 1.104 87 E HN 0.600 nan 8.360 nan 0.000 0.406 88 Y N 2.349 122.607 120.300 -0.069 0.000 2.408 88 Y HA 0.105 4.654 4.550 -0.003 0.000 0.324 88 Y C 0.689 176.524 175.900 -0.108 0.000 1.302 88 Y CA -0.191 57.886 58.100 -0.038 0.000 1.384 88 Y CB 0.504 39.012 38.460 0.080 0.000 1.367 88 Y HN 0.603 nan 8.280 nan 0.000 0.525 89 Y N -0.458 119.997 120.300 0.258 0.000 2.420 89 Y HA 0.020 4.569 4.550 -0.003 0.000 0.292 89 Y C 0.788 176.770 175.900 0.137 0.000 1.119 89 Y CA 0.828 59.022 58.100 0.156 0.000 1.229 89 Y CB 0.242 38.775 38.460 0.122 0.000 1.026 89 Y HN 0.423 nan 8.280 nan 0.000 0.554 90 S N -1.483 114.384 115.700 0.278 0.000 2.564 90 S HA 0.362 4.830 4.470 -0.003 0.000 0.274 90 S C 0.383 175.073 174.600 0.150 0.000 1.124 90 S CA -1.093 57.214 58.200 0.178 0.000 0.869 90 S CB 2.390 65.672 63.200 0.137 0.000 1.105 90 S HN 0.193 nan 8.310 nan 0.000 0.472 91 R N 0.959 121.538 120.500 0.132 0.000 2.105 91 R HA -0.126 4.212 4.340 -0.003 0.000 0.239 91 R C 2.215 178.577 176.300 0.102 0.000 1.135 91 R CA 1.867 58.060 56.100 0.155 0.000 0.967 91 R CB -1.037 29.321 30.300 0.097 0.000 0.861 91 R HN 0.857 nan 8.270 nan 0.000 0.442 92 A N 1.533 124.383 122.820 0.051 0.000 1.870 92 A HA -0.290 4.028 4.320 -0.003 0.000 0.219 92 A C 1.668 179.211 177.584 -0.068 0.000 1.224 92 A CA 2.351 54.395 52.037 0.010 0.000 0.650 92 A CB -0.982 18.027 19.000 0.015 0.000 0.836 92 A HN 0.485 nan 8.150 nan 0.000 0.454 93 D N -0.259 120.056 120.400 -0.140 0.000 2.178 93 D HA 0.036 4.674 4.640 -0.003 0.000 0.201 93 D C 2.114 177.990 176.300 -0.706 0.000 0.980 93 D CA 1.416 55.194 54.000 -0.370 0.000 0.842 93 D CB -0.459 40.114 40.800 -0.379 0.000 0.948 93 D HN 0.489 nan 8.370 nan 0.000 0.472 94 A N 1.119 123.646 122.820 -0.489 0.000 1.902 94 A HA -0.213 4.106 4.320 -0.003 0.000 0.217 94 A C 2.023 179.510 177.584 -0.162 0.000 1.181 94 A CA 1.374 53.236 52.037 -0.292 0.000 0.623 94 A CB -0.463 18.700 19.000 0.271 0.000 0.818 94 A HN 0.205 nan 8.150 nan 0.000 0.443 95 E N 0.103 120.312 120.200 0.014 0.000 2.077 95 E HA -0.191 4.157 4.350 -0.003 0.000 0.193 95 E C 1.706 178.191 176.600 -0.192 0.000 0.989 95 E CA 1.075 57.499 56.400 0.040 0.000 0.800 95 E CB -0.343 29.434 29.700 0.128 0.000 0.746 95 E HN 0.553 nan 8.360 nan 0.000 0.452 96 N N 1.468 120.024 118.700 -0.240 0.000 2.018 96 N HA -0.184 4.554 4.740 -0.003 0.000 0.196 96 N C 1.900 177.182 175.510 -0.380 0.000 1.043 96 N CA 1.610 54.462 53.050 -0.331 0.000 0.856 96 N CB -0.591 37.815 38.487 -0.134 0.000 1.042 96 N HN 0.161 nan 8.380 nan 0.000 0.423 97 A N 0.597 123.236 122.820 -0.302 0.000 1.978 97 A HA -0.134 4.184 4.320 -0.003 0.000 0.220 97 A C 2.234 179.625 177.584 -0.322 0.000 1.170 97 A CA 1.567 53.432 52.037 -0.287 0.000 0.636 97 A CB -0.444 18.492 19.000 -0.107 0.000 0.810 97 A HN 0.258 nan 8.150 nan 0.000 0.448 98 M N -1.071 118.335 119.600 -0.323 0.000 2.349 98 M HA 0.070 4.548 4.480 -0.003 0.000 0.266 98 M C 1.958 178.081 176.300 -0.295 0.000 1.076 98 M CA 1.243 56.351 55.300 -0.320 0.000 1.126 98 M CB -0.146 32.204 32.600 -0.416 0.000 1.392 98 M HN 0.348 nan 8.290 nan 0.000 0.440 99 R N -1.789 118.432 120.500 -0.465 0.000 2.090 99 R HA -0.001 4.337 4.340 -0.003 0.000 0.219 99 R C 1.097 176.875 176.300 -0.870 0.000 1.100 99 R CA 1.214 56.876 56.100 -0.729 0.000 0.991 99 R CB 0.100 29.723 30.300 -1.128 0.000 0.893 99 R HN 0.389 nan 8.270 nan 0.000 0.443 100 Y N -1.130 119.005 120.300 -0.276 0.000 2.467 100 Y HA 0.255 4.803 4.550 -0.003 0.000 0.259 100 Y C 1.731 177.468 175.900 -0.272 0.000 1.084 100 Y CA -0.422 57.509 58.100 -0.282 0.000 1.275 100 Y CB 0.159 38.494 38.460 -0.209 0.000 1.208 100 Y HN -0.104 nan 8.280 nan 0.000 0.511 101 I N -0.160 120.287 120.570 -0.205 0.000 2.494 101 I HA -0.077 4.091 4.170 -0.003 0.000 0.250 101 I C 0.660 176.633 176.117 -0.239 0.000 1.112 101 I CA 0.159 61.286 61.300 -0.289 0.000 1.438 101 I CB -0.308 37.338 38.000 -0.591 0.000 1.111 101 I HN 0.060 nan 8.210 nan 0.000 0.431 102 N N 1.664 120.229 118.700 -0.225 0.000 2.292 102 N HA 0.011 4.750 4.740 -0.003 0.000 0.258 102 N C 0.921 176.385 175.510 -0.076 0.000 1.261 102 N CA 1.505 54.481 53.050 -0.124 0.000 0.845 102 N CB 0.544 38.977 38.487 -0.090 0.000 1.064 102 N HN 0.475 nan 8.380 nan 0.000 0.471 103 G N 1.169 109.950 108.800 -0.031 0.000 2.199 103 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.254 103 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.254 103 G C 0.399 175.289 174.900 -0.017 0.000 0.982 103 G CA 0.819 45.917 45.100 -0.002 0.000 0.632 103 G HN 1.062 nan 8.290 nan 0.000 0.529 104 T N -1.830 112.699 114.554 -0.042 0.000 2.852 104 T HA 0.718 5.066 4.350 -0.003 0.000 0.281 104 T C 0.424 175.115 174.700 -0.015 0.000 0.993 104 T CA -0.423 61.656 62.100 -0.036 0.000 0.933 104 T CB 1.492 70.324 68.868 -0.060 0.000 1.187 104 T HN 0.412 nan 8.240 nan 0.000 0.559 105 R N -0.068 120.428 120.500 -0.007 0.000 2.428 105 R HA 0.681 5.019 4.340 -0.003 0.000 0.294 105 R C -1.255 175.059 176.300 0.023 0.000 1.000 105 R CA -0.879 55.226 56.100 0.009 0.000 0.960 105 R CB 1.226 31.532 30.300 0.009 0.000 1.076 105 R HN 0.495 nan 8.270 nan 0.000 0.475 106 L N 2.345 123.591 121.223 0.038 0.000 2.438 106 L HA 0.253 4.591 4.340 -0.003 0.000 0.270 106 L C -0.865 176.035 176.870 0.051 0.000 0.972 106 L CA -0.075 54.798 54.840 0.056 0.000 0.831 106 L CB 1.700 43.809 42.059 0.085 0.000 1.273 106 L HN 0.630 nan 8.230 nan 0.000 0.405 107 D N 3.837 124.267 120.400 0.051 0.000 2.735 107 D HA -0.213 4.426 4.640 -0.003 0.000 0.235 107 D C -0.274 176.051 176.300 0.042 0.000 1.175 107 D CA 1.459 55.489 54.000 0.050 0.000 0.683 107 D CB -0.407 40.433 40.800 0.067 0.000 1.008 107 D HN 0.888 nan 8.370 nan 0.000 0.416 108 D N -1.215 119.203 120.400 0.031 0.000 2.751 108 D HA -0.260 4.378 4.640 -0.003 0.000 0.233 108 D C 0.447 176.760 176.300 0.022 0.000 1.149 108 D CA 1.525 55.538 54.000 0.023 0.000 0.682 108 D CB -0.826 39.985 40.800 0.018 0.000 1.068 108 D HN 0.734 nan 8.370 nan 0.000 0.429 109 R N -1.320 119.195 120.500 0.026 0.000 2.643 109 R HA 0.562 4.900 4.340 -0.003 0.000 0.269 109 R C -0.486 175.826 176.300 0.021 0.000 1.037 109 R CA -1.072 55.042 56.100 0.023 0.000 0.894 109 R CB 1.035 31.352 30.300 0.028 0.000 1.238 109 R HN -0.179 nan 8.270 nan 0.000 0.459 110 I N 4.000 124.579 120.570 0.016 0.000 2.505 110 I HA 0.136 4.304 4.170 -0.003 0.000 0.287 110 I C 0.711 176.835 176.117 0.012 0.000 1.104 110 I CA -0.240 61.068 61.300 0.013 0.000 1.387 110 I CB -0.078 37.929 38.000 0.012 0.000 1.404 110 I HN 0.624 nan 8.210 nan 0.000 0.528 111 I N 6.058 126.635 120.570 0.012 0.000 2.336 111 I HA 0.543 4.711 4.170 -0.003 0.000 0.292 111 I C 0.185 176.297 176.117 -0.008 0.000 0.991 111 I CA -0.861 60.445 61.300 0.009 0.000 1.227 111 I CB 1.063 39.089 38.000 0.043 0.000 1.366 111 I HN 0.579 nan 8.210 nan 0.000 0.466 112 R N 3.647 124.128 120.500 -0.033 0.000 2.294 112 R HA 0.607 4.945 4.340 -0.003 0.000 0.319 112 R C -0.446 175.798 176.300 -0.094 0.000 0.984 112 R CA -0.462 55.611 56.100 -0.044 0.000 0.861 112 R CB 1.239 31.518 30.300 -0.035 0.000 1.104 112 R HN 0.796 nan 8.270 nan 0.000 0.451 113 T N -0.842 113.664 114.554 -0.079 0.000 2.888 113 T HA 0.459 4.807 4.350 -0.003 0.000 0.284 113 T C -0.786 173.842 174.700 -0.120 0.000 1.017 113 T CA -0.719 61.312 62.100 -0.116 0.000 1.022 113 T CB 1.903 70.729 68.868 -0.069 0.000 1.013 113 T HN 0.711 nan 8.240 nan 0.000 0.465 114 D N -0.000 120.331 120.400 -0.115 0.000 2.570 114 D HA 0.452 5.090 4.640 -0.003 0.000 0.244 114 D C -1.362 174.924 176.300 -0.023 0.000 1.178 114 D CA -0.725 53.248 54.000 -0.046 0.000 0.881 114 D CB 1.381 42.233 40.800 0.086 0.000 1.453 114 D HN 0.685 nan 8.370 nan 0.000 0.447 115 W N 1.485 122.845 121.300 0.100 0.000 2.216 115 W HA 0.291 4.949 4.660 -0.004 0.000 0.326 115 W C 0.209 176.794 176.519 0.110 0.000 1.319 115 W CA -0.082 57.324 57.345 0.102 0.000 1.213 115 W CB 0.703 30.210 29.460 0.078 0.000 1.171 115 W HN 0.098 nan 8.180 nan 0.000 0.557 116 D N 1.836 122.501 120.400 0.441 0.000 2.757 116 D HA 0.269 4.907 4.640 -0.003 0.000 0.249 116 D C 0.737 177.195 176.300 0.262 0.000 1.168 116 D CA -0.166 54.017 54.000 0.305 0.000 0.870 116 D CB 2.174 43.176 40.800 0.336 0.000 1.411 116 D HN 0.476 nan 8.370 nan 0.000 0.525 117 A N 2.709 125.628 122.820 0.166 0.000 1.958 117 A HA 0.148 4.466 4.320 -0.003 0.000 0.221 117 A C 1.127 178.773 177.584 0.103 0.000 1.178 117 A CA 1.798 53.897 52.037 0.103 0.000 0.642 117 A CB -0.382 18.651 19.000 0.054 0.000 0.816 117 A HN 0.761 nan 8.150 nan 0.000 0.453 118 G N -3.554 105.319 108.800 0.123 0.000 2.358 118 G HA2 0.381 4.339 3.960 -0.003 0.000 0.303 118 G HA3 0.381 4.339 3.960 -0.003 0.000 0.303 118 G C -0.952 173.985 174.900 0.061 0.000 1.537 118 G CA -0.367 44.797 45.100 0.106 0.000 0.928 118 G HN 0.766 nan 8.290 nan 0.000 0.656 119 F N 1.946 121.826 119.950 -0.116 0.000 2.420 119 F HA 0.728 5.252 4.527 -0.004 0.000 0.352 119 F C 0.338 176.012 175.800 -0.209 0.000 1.108 119 F CA -0.363 57.462 58.000 -0.291 0.000 1.162 119 F CB 0.869 39.669 39.000 -0.332 0.000 1.118 119 F HN 0.359 nan 8.300 nan 0.000 0.510 120 K N 3.623 123.407 120.400 -1.026 0.000 2.340 120 K HA 0.256 4.574 4.320 -0.003 0.000 0.244 120 K C -1.079 174.814 176.600 -1.178 0.000 0.973 120 K CA -1.267 54.525 56.287 -0.826 0.000 0.828 120 K CB 1.937 34.189 32.500 -0.413 0.000 1.226 120 K HN 0.479 nan 8.250 nan 0.000 0.437 121 E N 0.070 119.849 120.200 -0.702 0.000 2.376 121 E HA 0.183 4.531 4.350 -0.003 0.000 0.266 121 E C 0.661 177.112 176.600 -0.249 0.000 1.009 121 E CA 1.411 57.541 56.400 -0.448 0.000 0.902 121 E CB 0.386 29.974 29.700 -0.187 0.000 0.972 121 E HN 0.734 nan 8.360 nan 0.000 0.439 122 G N 5.149 113.893 108.800 -0.094 0.000 2.179 122 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.220 122 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.220 122 G C 1.036 175.969 174.900 0.055 0.000 0.990 122 G CA 0.255 45.419 45.100 0.105 0.000 0.646 122 G HN 0.486 nan 8.290 nan 0.000 0.517 123 R N 0.045 120.464 120.500 -0.134 0.000 2.297 123 R HA 0.063 4.401 4.340 -0.003 0.000 0.197 123 R C 1.586 177.915 176.300 0.047 0.000 0.943 123 R CA 1.317 57.353 56.100 -0.108 0.000 1.038 123 R CB 0.101 30.197 30.300 -0.340 0.000 0.957 123 R HN 0.654 nan 8.270 nan 0.000 0.484 124 Q N -0.666 119.123 119.800 -0.018 0.000 2.212 124 Q HA 0.154 4.492 4.340 -0.003 0.000 0.213 124 Q C -0.775 175.075 176.000 -0.250 0.000 0.874 124 Q CA 0.281 56.080 55.803 -0.006 0.000 0.965 124 Q CB -0.008 28.631 28.738 -0.165 0.000 1.074 124 Q HN 0.206 nan 8.270 nan 0.000 0.473 125 Y N -0.263 120.194 120.300 0.262 0.000 2.331 125 Y HA 0.595 5.145 4.550 0.000 0.000 0.334 125 Y C 1.155 177.188 175.900 0.222 0.000 0.960 125 Y CA -1.573 56.635 58.100 0.180 0.000 1.130 125 Y CB 1.601 40.115 38.460 0.091 0.000 1.164 125 Y HN 0.183 nan 8.280 nan 0.000 0.458 126 G N 0.000 109.017 108.800 0.362 0.000 5.446 126 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 126 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 126 G CA 0.000 45.286 45.100 0.310 0.000 0.502 126 G HN 0.000 nan 8.290 nan 0.000 0.925